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 2gez_1_A DATA FIRST_RESID 2 DATA SEQUENCE GGWSIALHGG AGDIPFSLPP ERRKPREEGL RHCLQIGVEA LKAQKPPLDV DATA SEQUENCE VELVVRELEN IEHFNAGIGS VLTNSGTVEM EASIMDGNTM KCGAVSGLST DATA SEQUENCE VLNPISLARL VMDKTPHIYL AFQGAQDFAK QQGVETVDSS HLITAENVER DATA SEQUENCE LKLAIEAN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.987 3.960 0.045 0.000 0.244 2 G C 0.000 174.865 174.900 -0.059 0.000 0.946 2 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 3 G N -0.208 108.550 108.800 -0.069 0.000 2.703 3 G HA2 0.648 4.635 3.960 0.045 0.000 0.294 3 G HA3 0.648 4.635 3.960 0.045 0.000 0.294 3 G C -0.578 174.284 174.900 -0.063 0.000 1.451 3 G CA -0.287 44.728 45.100 -0.142 0.000 0.869 3 G HN 1.589 nan 8.290 nan 0.000 0.516 4 W N 1.270 122.567 121.300 -0.004 0.000 2.112 4 W HA 0.737 5.424 4.660 0.044 0.000 0.349 4 W C -0.167 176.349 176.519 -0.005 0.000 1.289 4 W CA -0.613 56.730 57.345 -0.005 0.000 1.256 4 W CB 0.411 29.867 29.460 -0.006 0.000 1.148 4 W HN 0.501 nan 8.180 nan 0.000 0.590 5 S N 2.686 118.603 115.700 0.362 0.000 2.588 5 S HA 0.705 5.202 4.470 0.045 0.000 0.275 5 S C -1.490 173.269 174.600 0.264 0.000 1.130 5 S CA -0.945 57.420 58.200 0.274 0.000 0.855 5 S CB 1.733 64.993 63.200 0.100 0.000 1.116 5 S HN 0.644 nan 8.310 nan 0.000 0.472 6 I N 1.134 121.824 120.570 0.200 0.000 2.722 6 I HA 0.774 4.971 4.170 0.045 0.000 0.295 6 I C -1.433 174.729 176.117 0.075 0.000 1.161 6 I CA -0.565 60.801 61.300 0.110 0.000 1.032 6 I CB 1.605 39.651 38.000 0.076 0.000 1.244 6 I HN 0.817 nan 8.210 nan 0.000 0.421 7 A N 6.904 129.753 122.820 0.048 0.000 2.401 7 A HA 0.906 5.253 4.320 0.045 0.000 0.310 7 A C -1.638 175.958 177.584 0.020 0.000 1.075 7 A CA -0.492 51.569 52.037 0.040 0.000 0.746 7 A CB 1.753 20.779 19.000 0.044 0.000 1.277 7 A HN 0.811 nan 8.150 nan 0.000 0.425 8 L N -0.469 120.762 121.223 0.013 0.000 2.465 8 L HA 0.964 5.331 4.340 0.045 0.000 0.257 8 L C -0.787 176.076 176.870 -0.012 0.000 0.988 8 L CA -0.604 54.212 54.840 -0.039 0.000 0.827 8 L CB 1.575 43.592 42.059 -0.070 0.000 1.397 8 L HN 1.034 nan 8.230 nan 0.000 0.410 9 H N -0.737 118.267 119.070 -0.111 0.000 2.946 9 H HA 0.865 5.446 4.556 0.041 0.000 0.365 9 H C -0.300 174.829 175.328 -0.333 0.000 1.197 9 H CA -0.639 55.307 56.048 -0.170 0.000 1.131 9 H CB 2.132 31.823 29.762 -0.117 0.000 1.849 9 H HN 0.920 nan 8.280 nan 0.000 0.555 10 G N -0.064 108.526 108.800 -0.351 0.000 4.543 10 G HA2 0.560 4.547 3.960 0.045 0.000 0.286 10 G HA3 0.560 4.547 3.960 0.045 0.000 0.286 10 G C -0.106 174.612 174.900 -0.304 0.000 1.112 10 G CA -0.163 44.407 45.100 -0.882 0.000 0.870 10 G HN 1.244 nan 8.290 nan 0.000 0.540 11 G N -0.934 107.930 108.800 0.108 0.000 2.742 11 G HA2 0.497 4.484 3.960 0.045 0.000 0.686 11 G HA3 0.497 4.484 3.960 0.045 0.000 0.686 11 G C -0.392 174.506 174.900 -0.003 0.000 1.220 11 G CA -0.261 44.883 45.100 0.073 0.000 0.783 11 G HN 1.360 nan 8.290 nan 0.000 0.646 12 A N 0.282 123.070 122.820 -0.054 0.000 2.337 12 A HA 1.254 5.601 4.320 0.045 0.000 0.331 12 A C 0.841 178.418 177.584 -0.013 0.000 1.137 12 A CA 0.548 52.554 52.037 -0.052 0.000 0.807 12 A CB 1.694 20.631 19.000 -0.106 0.000 1.250 12 A HN 2.902 nan 8.150 nan 0.000 0.468 13 G N -0.169 108.631 108.800 0.000 0.000 2.351 13 G HA2 0.349 4.337 3.960 0.045 0.000 0.279 13 G HA3 0.349 4.337 3.960 0.045 0.000 0.279 13 G C -1.795 173.118 174.900 0.021 0.000 1.297 13 G CA -0.178 44.930 45.100 0.012 0.000 0.886 13 G HN 0.798 nan 8.290 nan 0.000 0.493 14 D N 0.889 121.305 120.400 0.026 0.000 2.393 14 D HA 0.463 5.130 4.640 0.045 0.000 0.232 14 D C 0.108 176.431 176.300 0.038 0.000 1.192 14 D CA -0.134 53.884 54.000 0.031 0.000 0.882 14 D CB 0.036 40.854 40.800 0.029 0.000 1.038 14 D HN 0.407 nan 8.370 nan 0.000 0.499 15 I N 5.573 126.169 120.570 0.042 0.000 2.328 15 I HA 0.259 4.456 4.170 0.045 0.000 0.287 15 I C -1.831 174.317 176.117 0.051 0.000 1.012 15 I CA -1.885 59.442 61.300 0.046 0.000 1.195 15 I CB 1.468 39.499 38.000 0.051 0.000 1.350 15 I HN 0.192 nan 8.210 nan 0.000 0.464 16 P HA 0.082 nan 4.420 nan 0.000 0.274 16 P C 0.558 177.897 177.300 0.065 0.000 1.231 16 P CA -0.403 62.728 63.100 0.052 0.000 0.790 16 P CB 0.554 32.260 31.700 0.010 0.000 0.951 17 F N 1.126 121.083 119.950 0.013 0.000 2.307 17 F HA -0.144 4.410 4.527 0.045 0.000 0.301 17 F C 0.968 176.774 175.800 0.010 0.000 1.076 17 F CA 1.043 59.049 58.000 0.011 0.000 1.383 17 F CB -0.222 38.783 39.000 0.009 0.000 1.055 17 F HN 0.141 nan 8.300 nan 0.000 0.526 18 S N 1.617 117.042 115.700 -0.459 0.000 2.767 18 S HA 0.183 4.680 4.470 0.045 0.000 0.253 18 S C -0.089 174.340 174.600 -0.285 0.000 1.082 18 S CA -0.472 57.419 58.200 -0.515 0.000 1.148 18 S CB -0.625 62.442 63.200 -0.222 0.000 0.808 18 S HN 0.288 nan 8.310 nan 0.000 0.466 19 L N 4.119 125.197 121.223 -0.241 0.000 2.260 19 L HA 0.455 4.823 4.340 0.045 0.000 0.289 19 L C -2.313 174.489 176.870 -0.114 0.000 1.057 19 L CA -1.974 52.795 54.840 -0.119 0.000 0.811 19 L CB 0.368 42.392 42.059 -0.058 0.000 1.184 19 L HN 0.004 nan 8.230 nan 0.000 0.429 20 P HA 0.280 nan 4.420 nan 0.000 0.275 20 P C -2.459 174.806 177.300 -0.058 0.000 1.228 20 P CA -1.448 61.607 63.100 -0.074 0.000 0.786 20 P CB 0.577 32.242 31.700 -0.057 0.000 0.927 21 P HA -0.218 nan 4.420 nan 0.000 0.214 21 P C 1.545 178.811 177.300 -0.056 0.000 1.163 21 P CA 1.670 64.742 63.100 -0.047 0.000 0.889 21 P CB -0.177 31.500 31.700 -0.038 0.000 0.790 22 E N 0.498 120.668 120.200 -0.050 0.000 2.333 22 E HA -0.233 4.144 4.350 0.045 0.000 0.200 22 E C 1.561 178.119 176.600 -0.070 0.000 1.010 22 E CA 1.396 57.763 56.400 -0.054 0.000 0.841 22 E CB -0.574 29.107 29.700 -0.032 0.000 0.757 22 E HN 0.347 nan 8.360 nan 0.000 0.508 23 R N -0.126 120.337 120.500 -0.061 0.000 2.225 23 R HA 0.215 4.582 4.340 0.045 0.000 0.194 23 R C 2.507 178.755 176.300 -0.086 0.000 0.957 23 R CA 0.418 56.481 56.100 -0.061 0.000 1.042 23 R CB 0.067 30.358 30.300 -0.015 0.000 1.004 23 R HN 0.060 nan 8.270 nan 0.000 0.509 24 R N 1.392 121.852 120.500 -0.067 0.000 2.057 24 R HA -0.035 4.332 4.340 0.045 0.000 0.229 24 R C 1.577 177.834 176.300 -0.070 0.000 1.136 24 R CA 1.193 57.264 56.100 -0.047 0.000 0.952 24 R CB 0.194 30.476 30.300 -0.030 0.000 0.848 24 R HN -0.125 nan 8.270 nan 0.000 0.430 25 K N 0.135 120.482 120.400 -0.089 0.000 2.026 25 K HA -0.061 4.286 4.320 0.045 0.000 0.208 25 K C -0.816 175.696 176.600 -0.146 0.000 1.048 25 K CA 1.312 57.545 56.287 -0.089 0.000 0.929 25 K CB -1.289 31.165 32.500 -0.076 0.000 0.713 25 K HN 0.343 nan 8.250 nan 0.000 0.439 26 P HA -0.016 nan 4.420 nan 0.000 0.230 26 P C 1.079 178.128 177.300 -0.417 0.000 1.158 26 P CA 1.042 63.880 63.100 -0.436 0.000 0.769 26 P CB 0.023 31.165 31.700 -0.930 0.000 0.807 27 R N -0.180 120.144 120.500 -0.293 0.000 2.090 27 R HA 0.052 4.420 4.340 0.045 0.000 0.219 27 R C 2.132 178.490 176.300 0.096 0.000 1.100 27 R CA 0.784 56.804 56.100 -0.134 0.000 0.991 27 R CB -0.310 29.995 30.300 0.008 0.000 0.893 27 R HN 0.251 nan 8.270 nan 0.000 0.443 28 E N 0.735 120.959 120.200 0.039 0.000 2.077 28 E HA -0.239 4.138 4.350 0.045 0.000 0.193 28 E C 1.794 178.429 176.600 0.059 0.000 0.989 28 E CA 1.303 57.740 56.400 0.062 0.000 0.800 28 E CB 0.069 29.787 29.700 0.029 0.000 0.746 28 E HN 0.173 nan 8.360 nan 0.000 0.452 29 E N 0.450 120.657 120.200 0.012 0.000 2.106 29 E HA -0.105 4.272 4.350 0.045 0.000 0.192 29 E C 1.974 178.620 176.600 0.076 0.000 0.984 29 E CA 1.403 57.818 56.400 0.025 0.000 0.806 29 E CB -0.467 29.218 29.700 -0.025 0.000 0.750 29 E HN 0.231 nan 8.360 nan 0.000 0.458 30 G N 0.852 109.689 108.800 0.062 0.000 2.421 30 G HA2 -0.227 3.761 3.960 0.045 0.000 0.216 30 G HA3 -0.227 3.761 3.960 0.045 0.000 0.216 30 G C 1.606 176.683 174.900 0.294 0.000 1.171 30 G CA 0.930 46.122 45.100 0.153 0.000 0.775 30 G HN 0.302 nan 8.290 nan 0.000 0.543 31 L N -0.210 121.195 121.223 0.303 0.000 2.046 31 L HA -0.057 4.310 4.340 0.045 0.000 0.208 31 L C 2.963 179.915 176.870 0.136 0.000 1.077 31 L CA 1.398 56.363 54.840 0.208 0.000 0.747 31 L CB -0.400 41.758 42.059 0.165 0.000 0.896 31 L HN 0.210 nan 8.230 nan 0.000 0.432 32 R N -0.472 120.102 120.500 0.123 0.000 2.073 32 R HA -0.256 4.111 4.340 0.045 0.000 0.234 32 R C 2.450 178.806 176.300 0.092 0.000 1.134 32 R CA 2.018 58.172 56.100 0.090 0.000 0.952 32 R CB -0.380 29.966 30.300 0.077 0.000 0.850 32 R HN 0.384 nan 8.270 nan 0.000 0.433 33 H N -0.387 118.710 119.070 0.045 0.000 2.353 33 H HA -0.161 4.422 4.556 0.044 0.000 0.298 33 H C 1.892 177.239 175.328 0.033 0.000 1.103 33 H CA 2.468 58.537 56.048 0.036 0.000 1.293 33 H CB -0.333 29.451 29.762 0.037 0.000 1.372 33 H HN 0.310 nan 8.280 nan 0.000 0.501 34 C N 0.126 119.463 119.300 0.061 0.000 2.475 34 C HA 0.009 4.496 4.460 0.045 0.000 0.279 34 C C 2.924 177.884 174.990 -0.051 0.000 1.322 34 C CA 0.427 59.444 59.018 -0.001 0.000 1.734 34 C CB -1.073 26.727 27.740 0.100 0.000 2.005 34 C HN 0.632 nan 8.230 nan 0.000 0.495 35 L N 0.858 122.073 121.223 -0.013 0.000 2.021 35 L HA -0.294 4.073 4.340 0.045 0.000 0.215 35 L C 2.830 179.673 176.870 -0.045 0.000 1.074 35 L CA 1.908 56.740 54.840 -0.013 0.000 0.760 35 L CB -0.698 41.373 42.059 0.019 0.000 0.889 35 L HN 0.508 nan 8.230 nan 0.000 0.433 36 Q N -0.466 119.289 119.800 -0.074 0.000 2.119 36 Q HA -0.215 4.152 4.340 0.045 0.000 0.201 36 Q C 2.220 178.135 176.000 -0.141 0.000 0.972 36 Q CA 1.195 56.944 55.803 -0.091 0.000 0.847 36 Q CB 0.144 28.826 28.738 -0.094 0.000 0.903 36 Q HN 0.515 nan 8.270 nan 0.000 0.433 37 I N -0.033 120.414 120.570 -0.205 0.000 2.252 37 I HA -0.167 4.030 4.170 0.045 0.000 0.245 37 I C 2.283 178.314 176.117 -0.144 0.000 1.102 37 I CA 1.539 62.723 61.300 -0.194 0.000 1.385 37 I CB -1.356 36.509 38.000 -0.225 0.000 1.064 37 I HN 0.276 nan 8.210 nan 0.000 0.414 38 G N 0.068 108.793 108.800 -0.126 0.000 2.403 38 G HA2 -0.113 3.874 3.960 0.045 0.000 0.216 38 G HA3 -0.113 3.874 3.960 0.045 0.000 0.216 38 G C 1.860 176.643 174.900 -0.196 0.000 1.154 38 G CA 0.513 45.534 45.100 -0.131 0.000 0.784 38 G HN 0.224 nan 8.290 nan 0.000 0.538 39 V N 0.698 120.513 119.914 -0.166 0.000 2.261 39 V HA -0.155 3.992 4.120 0.045 0.000 0.246 39 V C 2.683 178.582 176.094 -0.326 0.000 1.047 39 V CA 2.392 64.560 62.300 -0.219 0.000 1.015 39 V CB -0.258 31.556 31.823 -0.016 0.000 0.642 39 V HN 0.471 nan 8.190 nan 0.000 0.446 40 E N 0.183 120.262 120.200 -0.201 0.000 2.171 40 E HA -0.218 4.159 4.350 0.045 0.000 0.197 40 E C 2.042 178.503 176.600 -0.233 0.000 0.997 40 E CA 1.592 57.880 56.400 -0.186 0.000 0.810 40 E CB -0.369 29.260 29.700 -0.119 0.000 0.738 40 E HN 0.584 nan 8.360 nan 0.000 0.467 41 A N -0.014 122.662 122.820 -0.239 0.000 1.897 41 A HA -0.089 4.258 4.320 0.045 0.000 0.215 41 A C 2.200 179.599 177.584 -0.308 0.000 1.181 41 A CA 1.196 53.101 52.037 -0.220 0.000 0.620 41 A CB -0.585 18.313 19.000 -0.170 0.000 0.821 41 A HN 0.310 nan 8.150 nan 0.000 0.443 42 L N -0.658 120.269 121.223 -0.494 0.000 2.056 42 L HA -0.187 4.180 4.340 0.045 0.000 0.207 42 L C 2.563 178.919 176.870 -0.856 0.000 1.078 42 L CA 1.598 56.011 54.840 -0.711 0.000 0.749 42 L CB -0.437 40.923 42.059 -1.165 0.000 0.901 42 L HN 0.329 nan 8.230 nan 0.000 0.433 43 K N 0.201 119.978 120.400 -1.039 0.000 2.044 43 K HA -0.188 4.160 4.320 0.045 0.000 0.210 43 K C 1.954 178.423 176.600 -0.219 0.000 1.049 43 K CA 1.624 57.560 56.287 -0.585 0.000 0.927 43 K CB -0.286 32.032 32.500 -0.304 0.000 0.713 43 K HN 0.305 nan 8.250 nan 0.000 0.443 44 A N 0.408 123.106 122.820 -0.205 0.000 2.235 44 A HA -0.084 4.263 4.320 0.045 0.000 0.208 44 A C 0.489 178.014 177.584 -0.099 0.000 1.172 44 A CA 0.379 52.349 52.037 -0.113 0.000 0.786 44 A CB -0.223 18.716 19.000 -0.101 0.000 0.804 44 A HN 0.454 nan 8.150 nan 0.000 0.479 45 Q N -0.888 118.830 119.800 -0.137 0.000 2.487 45 Q HA -0.154 4.213 4.340 0.045 0.000 0.279 45 Q C -0.663 175.297 176.000 -0.067 0.000 1.228 45 Q CA 0.473 56.228 55.803 -0.080 0.000 0.873 45 Q CB -0.954 27.773 28.738 -0.018 0.000 1.260 45 Q HN 0.630 nan 8.270 nan 0.000 0.471 46 K N 0.561 120.905 120.400 -0.094 0.000 2.319 46 K HA 0.188 4.535 4.320 0.045 0.000 0.265 46 K C -2.285 174.280 176.600 -0.058 0.000 1.000 46 K CA -1.119 55.125 56.287 -0.072 0.000 0.943 46 K CB 0.031 32.481 32.500 -0.083 0.000 0.950 46 K HN 0.046 nan 8.250 nan 0.000 0.485 47 P HA 0.060 nan 4.420 nan 0.000 0.268 47 P C -1.996 175.285 177.300 -0.032 0.000 1.204 47 P CA -1.138 61.947 63.100 -0.026 0.000 0.768 47 P CB 0.162 31.852 31.700 -0.017 0.000 0.842 48 P HA -0.234 nan 4.420 nan 0.000 0.219 48 P C 1.603 178.889 177.300 -0.022 0.000 1.158 48 P CA 1.313 64.400 63.100 -0.021 0.000 0.895 48 P CB -0.159 31.540 31.700 -0.002 0.000 0.792 49 L N -0.598 120.616 121.223 -0.015 0.000 1.990 49 L HA -0.242 4.125 4.340 0.045 0.000 0.213 49 L C 1.794 178.653 176.870 -0.020 0.000 1.072 49 L CA 2.049 56.880 54.840 -0.014 0.000 0.755 49 L CB -0.845 41.209 42.059 -0.008 0.000 0.889 49 L HN -0.031 nan 8.230 nan 0.000 0.432 50 D N -0.699 119.687 120.400 -0.023 0.000 2.149 50 D HA -0.186 4.481 4.640 0.045 0.000 0.198 50 D C 2.201 178.479 176.300 -0.038 0.000 0.990 50 D CA 1.289 55.273 54.000 -0.028 0.000 0.839 50 D CB -0.322 40.460 40.800 -0.030 0.000 0.948 50 D HN 0.231 nan 8.370 nan 0.000 0.460 51 V N 0.968 120.853 119.914 -0.048 0.000 2.358 51 V HA -0.183 3.965 4.120 0.045 0.000 0.246 51 V C 2.686 178.748 176.094 -0.052 0.000 1.047 51 V CA 1.571 63.833 62.300 -0.063 0.000 1.035 51 V CB -0.447 31.326 31.823 -0.083 0.000 0.658 51 V HN 0.203 nan 8.190 nan 0.000 0.452 52 V N -0.920 118.970 119.914 -0.041 0.000 2.453 52 V HA -0.200 3.947 4.120 0.045 0.000 0.247 52 V C 2.239 178.312 176.094 -0.035 0.000 1.048 52 V CA 2.251 64.528 62.300 -0.038 0.000 1.049 52 V CB -0.713 31.092 31.823 -0.030 0.000 0.672 52 V HN 0.657 nan 8.190 nan 0.000 0.457 53 E N 0.354 120.537 120.200 -0.028 0.000 2.085 53 E HA -0.268 4.109 4.350 0.045 0.000 0.194 53 E C 2.102 178.689 176.600 -0.022 0.000 0.994 53 E CA 1.892 58.279 56.400 -0.022 0.000 0.801 53 E CB -0.229 29.462 29.700 -0.015 0.000 0.743 53 E HN 0.584 nan 8.360 nan 0.000 0.453 54 L N 0.366 121.573 121.223 -0.027 0.000 2.056 54 L HA -0.111 4.256 4.340 0.045 0.000 0.207 54 L C 2.238 179.097 176.870 -0.020 0.000 1.078 54 L CA 1.304 56.130 54.840 -0.024 0.000 0.749 54 L CB -0.394 41.643 42.059 -0.037 0.000 0.901 54 L HN 0.073 nan 8.230 nan 0.000 0.433 55 V N -1.356 118.539 119.914 -0.032 0.000 2.283 55 V HA -0.226 3.921 4.120 0.045 0.000 0.243 55 V C 2.494 178.575 176.094 -0.020 0.000 1.039 55 V CA 1.537 63.820 62.300 -0.029 0.000 1.016 55 V CB -0.343 31.451 31.823 -0.048 0.000 0.650 55 V HN 0.299 nan 8.190 nan 0.000 0.449 56 V N -0.095 119.797 119.914 -0.038 0.000 2.332 56 V HA -0.314 3.833 4.120 0.045 0.000 0.248 56 V C 2.590 178.680 176.094 -0.007 0.000 1.055 56 V CA 2.180 64.456 62.300 -0.041 0.000 1.038 56 V CB -0.847 30.943 31.823 -0.054 0.000 0.651 56 V HN 0.466 nan 8.190 nan 0.000 0.450 57 R N -0.338 120.163 120.500 0.000 0.000 2.096 57 R HA -0.195 4.172 4.340 0.045 0.000 0.240 57 R C 2.408 178.732 176.300 0.040 0.000 1.139 57 R CA 1.831 57.940 56.100 0.015 0.000 0.952 57 R CB -0.322 29.984 30.300 0.010 0.000 0.854 57 R HN 0.543 nan 8.270 nan 0.000 0.436 58 E N 0.612 120.846 120.200 0.057 0.000 2.072 58 E HA -0.147 4.230 4.350 0.045 0.000 0.191 58 E C 2.171 178.850 176.600 0.132 0.000 0.985 58 E CA 0.847 57.311 56.400 0.106 0.000 0.801 58 E CB -0.160 29.635 29.700 0.158 0.000 0.750 58 E HN 0.359 nan 8.360 nan 0.000 0.452 59 L N 1.074 122.368 121.223 0.119 0.000 2.079 59 L HA -0.219 4.148 4.340 0.045 0.000 0.210 59 L C 2.343 179.325 176.870 0.187 0.000 1.081 59 L CA 1.244 56.185 54.840 0.168 0.000 0.752 59 L CB -0.338 41.735 42.059 0.024 0.000 0.896 59 L HN 0.145 nan 8.230 nan 0.000 0.433 60 E N -0.063 120.198 120.200 0.101 0.000 2.031 60 E HA -0.204 4.173 4.350 0.045 0.000 0.193 60 E C 1.723 178.374 176.600 0.085 0.000 0.994 60 E CA 1.243 57.695 56.400 0.087 0.000 0.800 60 E CB -0.193 29.535 29.700 0.046 0.000 0.752 60 E HN 0.459 nan 8.360 nan 0.000 0.447 61 N N 0.642 119.384 118.700 0.071 0.000 2.519 61 N HA -0.062 4.705 4.740 0.045 0.000 0.186 61 N C 0.234 175.763 175.510 0.032 0.000 1.062 61 N CA 0.651 53.731 53.050 0.050 0.000 0.910 61 N CB -0.103 38.409 38.487 0.041 0.000 0.958 61 N HN 0.159 nan 8.380 nan 0.000 0.445 62 I N 1.685 122.292 120.570 0.061 0.000 2.347 62 I HA -0.039 4.158 4.170 0.045 0.000 0.294 62 I C 1.581 177.669 176.117 -0.049 0.000 1.090 62 I CA -0.200 61.106 61.300 0.010 0.000 1.314 62 I CB 0.709 38.725 38.000 0.027 0.000 1.423 62 I HN 0.201 nan 8.210 nan 0.000 0.503 63 E N 5.648 125.771 120.200 -0.127 0.000 2.331 63 E HA -0.247 4.130 4.350 0.045 0.000 0.199 63 E C 0.859 177.252 176.600 -0.344 0.000 1.008 63 E CA 1.371 57.632 56.400 -0.232 0.000 0.843 63 E CB -0.027 29.485 29.700 -0.313 0.000 0.761 63 E HN 0.673 nan 8.360 nan 0.000 0.507 64 H N -0.791 118.121 119.070 -0.265 0.000 2.548 64 H HA 0.122 4.705 4.556 0.045 0.000 0.265 64 H C -0.262 174.867 175.328 -0.331 0.000 0.969 64 H CA 0.222 56.070 56.048 -0.333 0.000 1.155 64 H CB 0.077 29.569 29.762 -0.450 0.000 1.394 64 H HN 0.136 nan 8.280 nan 0.000 0.570 65 F N 1.010 121.013 119.950 0.089 0.000 2.458 65 F HA 0.166 4.721 4.527 0.047 0.000 0.330 65 F C 0.978 176.800 175.800 0.036 0.000 1.082 65 F CA -1.778 56.260 58.000 0.064 0.000 0.995 65 F CB 0.668 39.703 39.000 0.058 0.000 1.170 65 F HN -0.132 nan 8.300 nan 0.000 0.478 66 N N 2.263 121.118 118.700 0.257 0.000 2.744 66 N HA 0.456 5.223 4.740 0.045 0.000 0.290 66 N C -1.140 174.436 175.510 0.111 0.000 1.206 66 N CA 0.258 53.392 53.050 0.141 0.000 1.119 66 N CB -0.399 38.157 38.487 0.116 0.000 1.449 66 N HN 0.782 nan 8.380 nan 0.000 0.514 67 A N 0.638 123.517 122.820 0.099 0.000 2.571 67 A HA 0.567 4.914 4.320 0.045 0.000 0.296 67 A C 0.661 178.283 177.584 0.064 0.000 1.005 67 A CA -0.405 51.674 52.037 0.070 0.000 0.682 67 A CB -0.006 19.031 19.000 0.063 0.000 1.292 67 A HN 0.906 nan 8.150 nan 0.000 0.420 68 G N 0.487 109.312 108.800 0.041 0.000 2.632 68 G HA2 -0.129 3.858 3.960 0.045 0.000 0.322 68 G HA3 -0.129 3.858 3.960 0.045 0.000 0.322 68 G C 0.715 175.641 174.900 0.043 0.000 1.326 68 G CA 0.374 45.496 45.100 0.037 0.000 0.986 68 G HN 2.117 nan 8.290 nan 0.000 0.541 69 I N 2.462 123.061 120.570 0.049 0.000 2.618 69 I HA 0.361 4.558 4.170 0.045 0.000 0.284 69 I C 1.599 177.723 176.117 0.012 0.000 1.146 69 I CA 1.922 63.250 61.300 0.047 0.000 1.425 69 I CB -0.003 38.039 38.000 0.070 0.000 1.383 69 I HN 2.189 nan 8.210 nan 0.000 0.562 70 G N 4.235 113.031 108.800 -0.007 0.000 2.157 70 G HA2 -0.225 3.762 3.960 0.045 0.000 0.239 70 G HA3 -0.225 3.762 3.960 0.045 0.000 0.239 70 G C 0.339 175.250 174.900 0.018 0.000 0.982 70 G CA 0.173 45.260 45.100 -0.022 0.000 0.650 70 G HN 0.648 nan 8.290 nan 0.000 0.527 71 S N 0.130 115.847 115.700 0.030 0.000 2.568 71 S HA 0.434 4.931 4.470 0.045 0.000 0.282 71 S C 1.275 175.894 174.600 0.032 0.000 1.338 71 S CA 0.019 58.242 58.200 0.038 0.000 1.045 71 S CB 1.340 64.560 63.200 0.032 0.000 0.873 71 S HN 1.540 nan 8.310 nan 0.000 0.516 72 V N 2.358 122.295 119.914 0.039 0.000 3.376 72 V HA 0.446 4.593 4.120 0.045 0.000 0.303 72 V C 0.038 176.151 176.094 0.032 0.000 1.100 72 V CA -0.526 61.794 62.300 0.034 0.000 1.126 72 V CB -0.157 31.690 31.823 0.040 0.000 1.085 72 V HN 0.669 nan 8.190 nan 0.000 0.480 73 L N 1.413 122.654 121.223 0.029 0.000 2.330 73 L HA 0.569 4.936 4.340 0.045 0.000 0.271 73 L C 0.745 177.636 176.870 0.035 0.000 1.013 73 L CA -0.535 54.323 54.840 0.030 0.000 0.816 73 L CB 2.049 44.122 42.059 0.023 0.000 1.287 73 L HN 1.018 nan 8.230 nan 0.000 0.435 74 T N -3.012 111.566 114.554 0.040 0.000 2.726 74 T HA -0.007 4.370 4.350 0.045 0.000 0.294 74 T C 1.015 175.735 174.700 0.034 0.000 1.013 74 T CA -0.443 61.683 62.100 0.044 0.000 0.996 74 T CB 0.620 69.521 68.868 0.055 0.000 1.016 74 T HN 0.703 nan 8.240 nan 0.000 0.529 75 N N 0.007 118.726 118.700 0.032 0.000 2.348 75 N HA -0.134 4.633 4.740 0.045 0.000 0.185 75 N C 1.183 176.706 175.510 0.022 0.000 1.019 75 N CA 1.040 54.105 53.050 0.025 0.000 0.880 75 N CB -0.234 38.266 38.487 0.022 0.000 0.965 75 N HN 0.605 nan 8.380 nan 0.000 0.437 76 S N -0.640 115.076 115.700 0.026 0.000 2.605 76 S HA 0.226 4.723 4.470 0.045 0.000 0.217 76 S C 1.067 175.681 174.600 0.023 0.000 0.958 76 S CA 0.376 58.590 58.200 0.024 0.000 0.919 76 S CB 0.451 63.667 63.200 0.026 0.000 0.780 76 S HN 0.570 nan 8.310 nan 0.000 0.507 77 G N 2.571 111.385 108.800 0.024 0.000 2.160 77 G HA2 -0.263 3.724 3.960 0.045 0.000 0.244 77 G HA3 -0.263 3.724 3.960 0.045 0.000 0.244 77 G C 0.181 175.095 174.900 0.025 0.000 1.022 77 G CA 0.420 45.532 45.100 0.021 0.000 0.741 77 G HN 0.697 nan 8.290 nan 0.000 0.508 78 T N -3.000 111.573 114.554 0.033 0.000 2.949 78 T HA 0.749 5.126 4.350 0.045 0.000 0.287 78 T C -0.083 174.641 174.700 0.039 0.000 1.034 78 T CA -0.536 61.586 62.100 0.037 0.000 1.018 78 T CB 2.797 71.693 68.868 0.048 0.000 1.135 78 T HN 0.776 nan 8.240 nan 0.000 0.532 79 V N 1.423 121.359 119.914 0.037 0.000 2.370 79 V HA 0.482 4.630 4.120 0.045 0.000 0.279 79 V C -0.146 175.965 176.094 0.028 0.000 1.029 79 V CA -0.545 61.773 62.300 0.031 0.000 0.870 79 V CB 0.900 32.738 31.823 0.024 0.000 0.984 79 V HN 0.968 nan 8.190 nan 0.000 0.451 80 E N 5.086 125.301 120.200 0.025 0.000 2.373 80 E HA 0.487 4.864 4.350 0.045 0.000 0.251 80 E C -1.024 175.557 176.600 -0.033 0.000 0.923 80 E CA -0.311 56.086 56.400 -0.006 0.000 0.798 80 E CB 1.767 31.502 29.700 0.057 0.000 1.303 80 E HN 0.638 nan 8.360 nan 0.000 0.412 81 M N 2.503 122.067 119.600 -0.060 0.000 2.423 81 M HA 0.377 4.884 4.480 0.045 0.000 0.335 81 M C -0.226 176.041 176.300 -0.056 0.000 1.177 81 M CA -0.364 54.913 55.300 -0.037 0.000 1.038 81 M CB 1.486 34.074 32.600 -0.021 0.000 1.641 81 M HN 0.351 nan 8.290 nan 0.000 0.455 82 E N 1.067 121.253 120.200 -0.023 0.000 2.366 82 E HA 0.864 5.241 4.350 0.045 0.000 0.278 82 E C -1.916 174.678 176.600 -0.010 0.000 0.923 82 E CA -1.205 55.187 56.400 -0.014 0.000 0.761 82 E CB 2.207 31.909 29.700 0.004 0.000 1.231 82 E HN 0.713 nan 8.360 nan 0.000 0.443 83 A N 1.216 124.026 122.820 -0.018 0.000 2.593 83 A HA 0.853 5.200 4.320 0.045 0.000 0.290 83 A C -1.116 176.431 177.584 -0.061 0.000 1.126 83 A CA -0.255 51.765 52.037 -0.028 0.000 0.695 83 A CB 1.972 20.964 19.000 -0.014 0.000 1.290 83 A HN 0.992 nan 8.150 nan 0.000 0.414 84 S N -0.346 115.318 115.700 -0.060 0.000 2.550 84 S HA 0.784 5.281 4.470 0.045 0.000 0.270 84 S C -1.099 173.473 174.600 -0.047 0.000 1.145 84 S CA -0.436 57.716 58.200 -0.080 0.000 0.852 84 S CB 1.204 64.330 63.200 -0.123 0.000 1.119 84 S HN 1.863 nan 8.310 nan 0.000 0.465 85 I N 1.954 122.500 120.570 -0.040 0.000 2.802 85 I HA 0.768 4.965 4.170 0.045 0.000 0.298 85 I C -1.728 174.376 176.117 -0.021 0.000 1.176 85 I CA -1.054 60.231 61.300 -0.024 0.000 1.025 85 I CB 2.130 40.122 38.000 -0.012 0.000 1.243 85 I HN 1.022 nan 8.210 nan 0.000 0.424 86 M N 6.034 125.625 119.600 -0.015 0.000 2.322 86 M HA 0.373 4.880 4.480 0.045 0.000 0.285 86 M C -2.355 173.942 176.300 -0.006 0.000 1.119 86 M CA -0.451 54.842 55.300 -0.011 0.000 0.953 86 M CB 1.795 34.386 32.600 -0.014 0.000 1.701 86 M HN 0.580 nan 8.290 nan 0.000 0.479 87 D N 2.542 122.940 120.400 -0.003 0.000 2.329 87 D HA 0.504 5.171 4.640 0.045 0.000 0.232 87 D C 0.960 177.261 176.300 0.001 0.000 1.088 87 D CA 0.234 54.234 54.000 -0.000 0.000 0.835 87 D CB 1.690 42.490 40.800 0.001 0.000 1.078 87 D HN 0.729 nan 8.370 nan 0.000 0.495 88 G N 3.366 112.168 108.800 0.003 0.000 2.511 88 G HA2 -0.215 3.772 3.960 0.045 0.000 0.217 88 G HA3 -0.215 3.772 3.960 0.045 0.000 0.217 88 G C 1.263 176.166 174.900 0.005 0.000 1.133 88 G CA -0.066 45.037 45.100 0.004 0.000 0.792 88 G HN 0.589 nan 8.290 nan 0.000 0.539 89 N N 0.293 118.996 118.700 0.006 0.000 2.354 89 N HA -0.101 4.667 4.740 0.045 0.000 0.179 89 N C 2.090 177.602 175.510 0.005 0.000 1.021 89 N CA 1.588 54.642 53.050 0.006 0.000 0.887 89 N CB 0.204 38.695 38.487 0.007 0.000 0.974 89 N HN 0.410 nan 8.380 nan 0.000 0.437 90 T N -2.606 111.950 114.554 0.004 0.000 2.990 90 T HA 0.192 4.569 4.350 0.045 0.000 0.250 90 T C 0.961 175.663 174.700 0.003 0.000 1.041 90 T CA -0.116 61.986 62.100 0.004 0.000 1.010 90 T CB 0.440 69.310 68.868 0.003 0.000 1.003 90 T HN 0.030 nan 8.240 nan 0.000 0.499 91 M N -0.168 119.433 119.600 0.003 0.000 2.908 91 M HA -0.138 4.370 4.480 0.045 0.000 0.191 91 M C -0.233 176.068 176.300 0.002 0.000 0.619 91 M CA 0.729 56.030 55.300 0.003 0.000 0.709 91 M CB -2.343 30.260 32.600 0.003 0.000 2.554 91 M HN 0.451 nan 8.290 nan 0.000 0.356 92 K N -0.063 120.339 120.400 0.003 0.000 2.295 92 K HA 0.439 4.786 4.320 0.045 0.000 0.270 92 K C 0.093 176.694 176.600 0.001 0.000 1.011 92 K CA 0.036 56.325 56.287 0.004 0.000 0.953 92 K CB 1.176 33.679 32.500 0.005 0.000 0.956 92 K HN 0.350 nan 8.250 nan 0.000 0.477 93 C N 0.793 120.095 119.300 0.002 0.000 2.898 93 C HA 0.756 5.244 4.460 0.045 0.000 0.304 93 C C 0.040 175.030 174.990 0.000 0.000 1.237 93 C CA -0.755 58.260 59.018 -0.006 0.000 1.529 93 C CB 1.707 29.441 27.740 -0.010 0.000 2.021 93 C HN 0.951 nan 8.230 nan 0.000 0.474 94 G N 0.546 109.339 108.800 -0.013 0.000 2.719 94 G HA2 0.884 4.871 3.960 0.045 0.000 0.298 94 G HA3 0.884 4.871 3.960 0.045 0.000 0.298 94 G C -1.553 173.321 174.900 -0.042 0.000 1.411 94 G CA 0.016 45.117 45.100 0.001 0.000 0.991 94 G HN 1.341 nan 8.290 nan 0.000 0.509 95 A N 0.168 122.966 122.820 -0.037 0.000 2.594 95 A HA 0.935 5.282 4.320 0.045 0.000 0.295 95 A C -0.651 176.986 177.584 0.089 0.000 1.071 95 A CA -0.234 51.726 52.037 -0.127 0.000 0.685 95 A CB 1.727 20.403 19.000 -0.539 0.000 1.285 95 A HN 2.243 nan 8.150 nan 0.000 0.405 96 V N -1.519 118.451 119.914 0.093 0.000 3.040 96 V HA 1.003 5.150 4.120 0.045 0.000 0.312 96 V C -0.235 175.976 176.094 0.196 0.000 1.115 96 V CA -0.525 61.895 62.300 0.200 0.000 0.998 96 V CB 1.545 33.432 31.823 0.108 0.000 1.042 96 V HN 1.099 nan 8.190 nan 0.000 0.433 97 S N 0.227 116.002 115.700 0.126 0.000 2.638 97 S HA 0.815 5.312 4.470 0.045 0.000 0.274 97 S C 0.499 174.804 174.600 -0.492 0.000 1.157 97 S CA 0.178 58.332 58.200 -0.077 0.000 0.826 97 S CB 1.511 64.762 63.200 0.086 0.000 1.139 97 S HN 2.610 nan 8.310 nan 0.000 0.474 98 G N 1.142 109.447 108.800 -0.826 0.000 2.305 98 G HA2 -0.213 3.774 3.960 0.045 0.000 0.287 98 G HA3 -0.213 3.774 3.960 0.045 0.000 0.287 98 G C -0.258 174.301 174.900 -0.570 0.000 1.036 98 G CA 0.389 44.656 45.100 -1.390 0.000 0.887 98 G HN 0.482 nan 8.290 nan 0.000 0.505 99 L N -0.069 120.986 121.223 -0.280 0.000 2.375 99 L HA 0.587 4.954 4.340 0.045 0.000 0.271 99 L C 1.479 178.307 176.870 -0.071 0.000 1.107 99 L CA 0.129 54.895 54.840 -0.124 0.000 0.806 99 L CB 1.652 43.669 42.059 -0.071 0.000 1.146 99 L HN 0.368 nan 8.230 nan 0.000 0.447 100 S N -2.243 113.438 115.700 -0.032 0.000 2.691 100 S HA -0.025 4.472 4.470 0.045 0.000 0.258 100 S C 1.018 175.617 174.600 -0.003 0.000 1.078 100 S CA 0.369 58.566 58.200 -0.006 0.000 1.000 100 S CB 0.395 63.604 63.200 0.015 0.000 0.942 100 S HN 0.731 nan 8.310 nan 0.000 0.521 101 T N -0.169 114.378 114.554 -0.011 0.000 3.040 101 T HA 0.441 4.819 4.350 0.045 0.000 0.266 101 T C -0.027 174.651 174.700 -0.036 0.000 1.005 101 T CA -0.145 61.943 62.100 -0.019 0.000 0.906 101 T CB 0.244 69.103 68.868 -0.016 0.000 1.082 101 T HN 0.110 nan 8.240 nan 0.000 0.531 102 V N 3.603 123.498 119.914 -0.031 0.000 2.364 102 V HA 0.299 4.446 4.120 0.045 0.000 0.272 102 V C 1.401 177.474 176.094 -0.035 0.000 1.036 102 V CA -0.740 61.538 62.300 -0.037 0.000 0.880 102 V CB 1.101 32.907 31.823 -0.029 0.000 0.991 102 V HN 0.339 nan 8.190 nan 0.000 0.460 103 L N 4.627 125.821 121.223 -0.049 0.000 2.046 103 L HA -0.021 4.346 4.340 0.045 0.000 0.208 103 L C 0.650 177.509 176.870 -0.018 0.000 1.077 103 L CA 1.996 56.810 54.840 -0.043 0.000 0.747 103 L CB -0.122 41.896 42.059 -0.067 0.000 0.896 103 L HN 0.761 nan 8.230 nan 0.000 0.432 104 N N -0.639 118.050 118.700 -0.020 0.000 2.804 104 N HA 0.195 4.962 4.740 0.045 0.000 0.251 104 N C -2.098 173.407 175.510 -0.008 0.000 1.250 104 N CA -0.973 52.072 53.050 -0.009 0.000 0.820 104 N CB 1.240 39.721 38.487 -0.009 0.000 1.156 104 N HN -0.046 nan 8.380 nan 0.000 0.512 105 P HA -0.198 nan 4.420 nan 0.000 0.216 105 P C 1.387 178.692 177.300 0.008 0.000 1.154 105 P CA 0.685 63.786 63.100 0.001 0.000 0.865 105 P CB 0.358 32.057 31.700 -0.002 0.000 0.789 106 I N -0.661 119.910 120.570 0.002 0.000 2.208 106 I HA -0.250 3.947 4.170 0.045 0.000 0.245 106 I C 1.899 178.021 176.117 0.008 0.000 1.097 106 I CA 1.763 63.063 61.300 0.001 0.000 1.363 106 I CB -0.663 37.332 38.000 -0.009 0.000 1.051 106 I HN -0.158 nan 8.210 nan 0.000 0.413 107 S N 0.172 115.874 115.700 0.003 0.000 2.399 107 S HA -0.153 4.344 4.470 0.045 0.000 0.231 107 S C 1.833 176.443 174.600 0.017 0.000 1.022 107 S CA 1.416 59.617 58.200 0.003 0.000 0.983 107 S CB -0.523 62.671 63.200 -0.010 0.000 0.803 107 S HN 0.459 nan 8.310 nan 0.000 0.480 108 L N 1.640 122.877 121.223 0.023 0.000 2.156 108 L HA 0.116 4.483 4.340 0.045 0.000 0.208 108 L C 2.318 179.272 176.870 0.139 0.000 1.095 108 L CA 1.383 56.260 54.840 0.062 0.000 0.770 108 L CB -0.805 41.285 42.059 0.051 0.000 0.914 108 L HN 0.247 nan 8.230 nan 0.000 0.439 109 A N -0.357 122.517 122.820 0.090 0.000 1.933 109 A HA -0.241 4.107 4.320 0.045 0.000 0.218 109 A C 2.390 180.024 177.584 0.084 0.000 1.175 109 A CA 1.646 53.734 52.037 0.084 0.000 0.628 109 A CB -0.557 18.461 19.000 0.029 0.000 0.814 109 A HN 0.455 nan 8.150 nan 0.000 0.444 110 R N 0.246 120.785 120.500 0.064 0.000 2.073 110 R HA -0.032 4.335 4.340 0.045 0.000 0.234 110 R C 1.805 178.162 176.300 0.096 0.000 1.134 110 R CA 1.784 57.918 56.100 0.057 0.000 0.952 110 R CB -0.942 29.377 30.300 0.032 0.000 0.850 110 R HN 0.483 nan 8.270 nan 0.000 0.433 111 L N -0.188 121.118 121.223 0.138 0.000 2.187 111 L HA -0.151 4.216 4.340 0.045 0.000 0.213 111 L C 2.202 179.296 176.870 0.374 0.000 1.100 111 L CA 0.920 55.895 54.840 0.225 0.000 0.765 111 L CB -0.329 41.821 42.059 0.151 0.000 0.904 111 L HN 0.084 nan 8.230 nan 0.000 0.437 112 V N -0.732 119.369 119.914 0.311 0.000 2.323 112 V HA -0.308 3.839 4.120 0.045 0.000 0.244 112 V C 2.390 178.505 176.094 0.035 0.000 1.041 112 V CA 1.641 63.983 62.300 0.070 0.000 1.025 112 V CB -0.362 31.481 31.823 0.033 0.000 0.656 112 V HN 0.422 nan 8.190 nan 0.000 0.451 113 M N 0.230 119.867 119.600 0.061 0.000 2.110 113 M HA -0.289 4.218 4.480 0.045 0.000 0.257 113 M C 1.810 178.132 176.300 0.036 0.000 1.071 113 M CA 2.567 57.890 55.300 0.038 0.000 1.096 113 M CB -0.351 32.270 32.600 0.036 0.000 1.300 113 M HN 0.327 nan 8.290 nan 0.000 0.411 114 D N -0.463 119.974 120.400 0.061 0.000 2.240 114 D HA -0.014 4.653 4.640 0.045 0.000 0.206 114 D C 1.545 177.880 176.300 0.058 0.000 0.963 114 D CA 0.997 55.029 54.000 0.052 0.000 0.863 114 D CB 0.083 40.916 40.800 0.054 0.000 0.973 114 D HN 0.402 nan 8.370 nan 0.000 0.501 115 K N -0.454 120.008 120.400 0.103 0.000 2.374 115 K HA 0.189 4.536 4.320 0.045 0.000 0.202 115 K C 0.231 176.863 176.600 0.053 0.000 1.040 115 K CA 0.137 56.496 56.287 0.120 0.000 1.085 115 K CB 1.849 34.496 32.500 0.246 0.000 0.873 115 K HN -0.068 nan 8.250 nan 0.000 0.539 116 T N 1.886 116.419 114.554 -0.036 0.000 2.907 116 T HA 0.256 4.633 4.350 0.045 0.000 0.292 116 T C -2.397 172.192 174.700 -0.184 0.000 1.043 116 T CA -1.323 60.675 62.100 -0.171 0.000 1.003 116 T CB 2.351 71.023 68.868 -0.327 0.000 1.084 116 T HN -0.111 nan 8.240 nan 0.000 0.483 117 P HA 0.166 nan 4.420 nan 0.000 0.255 117 P C -0.213 176.917 177.300 -0.284 0.000 1.301 117 P CA 0.152 63.068 63.100 -0.307 0.000 0.817 117 P CB 0.223 31.707 31.700 -0.361 0.000 1.259 118 H N -0.829 118.205 119.070 -0.060 0.000 2.676 118 H HA 0.363 4.947 4.556 0.046 0.000 0.352 118 H C 1.389 176.705 175.328 -0.020 0.000 1.193 118 H CA -0.766 55.258 56.048 -0.040 0.000 1.243 118 H CB 1.840 31.563 29.762 -0.066 0.000 1.751 118 H HN -0.175 nan 8.280 nan 0.000 0.567 119 I N -0.695 119.975 120.570 0.166 0.000 3.081 119 I HA 0.040 4.237 4.170 0.045 0.000 0.274 119 I C -0.007 176.206 176.117 0.160 0.000 1.178 119 I CA 0.499 61.866 61.300 0.112 0.000 1.460 119 I CB 0.640 38.690 38.000 0.083 0.000 1.137 119 I HN 0.319 nan 8.210 nan 0.000 0.443 120 Y N 2.453 122.756 120.300 0.005 0.000 2.354 120 Y HA 0.581 5.139 4.550 0.014 0.000 0.330 120 Y C -1.249 174.624 175.900 -0.044 0.000 1.011 120 Y CA -1.057 57.035 58.100 -0.014 0.000 1.099 120 Y CB 1.421 39.875 38.460 -0.010 0.000 1.179 120 Y HN -0.197 nan 8.280 nan 0.000 0.442 121 L N 5.068 126.407 121.223 0.194 0.000 2.333 121 L HA 0.964 5.331 4.340 0.045 0.000 0.263 121 L C -0.840 176.022 176.870 -0.014 0.000 1.014 121 L CA -1.043 53.785 54.840 -0.019 0.000 0.820 121 L CB 2.145 44.202 42.059 -0.005 0.000 1.352 121 L HN 0.699 nan 8.230 nan 0.000 0.421 122 A N 1.199 123.981 122.820 -0.064 0.000 2.549 122 A HA 0.820 5.168 4.320 0.045 0.000 0.297 122 A C -0.661 176.975 177.584 0.086 0.000 1.061 122 A CA -0.416 51.597 52.037 -0.040 0.000 0.690 122 A CB 1.031 19.994 19.000 -0.062 0.000 1.287 122 A HN 0.627 nan 8.150 nan 0.000 0.402 123 F N -0.805 119.145 119.950 0.001 0.000 2.216 123 F HA -0.376 4.171 4.527 0.033 0.000 0.313 123 F C 2.149 177.956 175.800 0.013 0.000 1.030 123 F CA 2.101 60.104 58.000 0.004 0.000 0.956 123 F CB -1.015 37.977 39.000 -0.013 0.000 4.025 123 F HN 0.749 nan 8.300 nan 0.000 0.164 124 Q N 1.008 120.943 119.800 0.226 0.000 2.135 124 Q HA -0.009 4.358 4.340 0.045 0.000 0.204 124 Q C 2.087 178.143 176.000 0.093 0.000 0.981 124 Q CA 2.287 58.163 55.803 0.122 0.000 0.856 124 Q CB -0.969 27.825 28.738 0.093 0.000 0.902 124 Q HN 0.684 nan 8.270 nan 0.000 0.425 125 G N -0.568 108.287 108.800 0.090 0.000 2.421 125 G HA2 -0.081 3.906 3.960 0.045 0.000 0.217 125 G HA3 -0.081 3.906 3.960 0.045 0.000 0.217 125 G C 1.436 176.400 174.900 0.107 0.000 1.143 125 G CA 0.676 45.822 45.100 0.077 0.000 0.784 125 G HN 0.505 nan 8.290 nan 0.000 0.541 126 A N 0.138 123.016 122.820 0.096 0.000 1.930 126 A HA -0.036 4.311 4.320 0.045 0.000 0.217 126 A C 2.353 180.024 177.584 0.144 0.000 1.175 126 A CA 1.622 53.739 52.037 0.134 0.000 0.627 126 A CB -0.282 18.760 19.000 0.069 0.000 0.815 126 A HN 0.314 nan 8.150 nan 0.000 0.443 127 Q N -0.101 119.750 119.800 0.086 0.000 2.119 127 Q HA -0.152 4.215 4.340 0.045 0.000 0.201 127 Q C 1.442 177.481 176.000 0.064 0.000 0.972 127 Q CA 1.452 57.289 55.803 0.057 0.000 0.847 127 Q CB -0.390 28.372 28.738 0.041 0.000 0.903 127 Q HN 0.614 nan 8.270 nan 0.000 0.433 128 D N 0.323 120.777 120.400 0.090 0.000 2.116 128 D HA -0.167 4.500 4.640 0.045 0.000 0.193 128 D C 1.637 178.016 176.300 0.132 0.000 0.998 128 D CA 0.881 54.938 54.000 0.095 0.000 0.836 128 D CB -0.419 40.444 40.800 0.104 0.000 0.951 128 D HN 0.161 nan 8.370 nan 0.000 0.449 129 F N 1.669 121.631 119.950 0.019 0.000 2.134 129 F HA -0.114 4.442 4.527 0.047 0.000 0.299 129 F C 2.193 178.001 175.800 0.013 0.000 1.097 129 F CA 1.372 59.385 58.000 0.022 0.000 1.264 129 F CB -0.626 38.394 39.000 0.033 0.000 1.001 129 F HN -0.057 nan 8.300 nan 0.000 0.479 130 A N 0.265 123.006 122.820 -0.132 0.000 1.903 130 A HA -0.325 4.022 4.320 0.045 0.000 0.219 130 A C 2.337 179.816 177.584 -0.177 0.000 1.191 130 A CA 2.300 54.211 52.037 -0.209 0.000 0.638 130 A CB -1.001 17.954 19.000 -0.075 0.000 0.823 130 A HN 0.491 nan 8.150 nan 0.000 0.451 131 K N -0.627 119.720 120.400 -0.088 0.000 2.057 131 K HA -0.178 4.169 4.320 0.045 0.000 0.206 131 K C 2.264 178.821 176.600 -0.073 0.000 1.050 131 K CA 1.612 57.862 56.287 -0.062 0.000 0.935 131 K CB -0.202 32.286 32.500 -0.020 0.000 0.715 131 K HN 0.659 nan 8.250 nan 0.000 0.439 132 Q N -0.187 119.572 119.800 -0.069 0.000 2.124 132 Q HA -0.153 4.214 4.340 0.045 0.000 0.202 132 Q C 1.963 177.896 176.000 -0.110 0.000 0.977 132 Q CA 1.115 56.887 55.803 -0.052 0.000 0.850 132 Q CB 0.066 28.811 28.738 0.012 0.000 0.901 132 Q HN 0.267 nan 8.270 nan 0.000 0.429 133 Q N -0.662 118.999 119.800 -0.231 0.000 2.472 133 Q HA 0.019 4.386 4.340 0.045 0.000 0.208 133 Q C 0.931 176.831 176.000 -0.168 0.000 0.958 133 Q CA 0.890 56.534 55.803 -0.265 0.000 0.932 133 Q CB 0.463 28.893 28.738 -0.514 0.000 1.007 133 Q HN 0.579 nan 8.270 nan 0.000 0.508 134 G N 1.406 110.127 108.800 -0.132 0.000 2.225 134 G HA2 -0.284 3.703 3.960 0.045 0.000 0.267 134 G HA3 -0.284 3.703 3.960 0.045 0.000 0.267 134 G C 0.495 175.339 174.900 -0.094 0.000 1.024 134 G CA 0.502 45.547 45.100 -0.092 0.000 0.784 134 G HN 0.348 nan 8.290 nan 0.000 0.507 135 V N -3.267 116.577 119.914 -0.118 0.000 3.185 135 V HA 0.522 4.670 4.120 0.045 0.000 0.305 135 V C 0.896 176.943 176.094 -0.078 0.000 1.090 135 V CA -0.827 61.414 62.300 -0.098 0.000 1.107 135 V CB 1.160 32.917 31.823 -0.110 0.000 1.061 135 V HN 0.311 nan 8.190 nan 0.000 0.480 136 E N 2.164 122.323 120.200 -0.068 0.000 2.292 136 E HA 0.179 4.556 4.350 0.045 0.000 0.265 136 E C 0.051 176.607 176.600 -0.075 0.000 1.093 136 E CA 0.223 56.581 56.400 -0.069 0.000 0.922 136 E CB 0.511 30.172 29.700 -0.065 0.000 1.001 136 E HN 0.988 nan 8.360 nan 0.000 0.444 137 T N -0.087 114.422 114.554 -0.075 0.000 2.859 137 T HA 0.539 4.916 4.350 0.045 0.000 0.281 137 T C 0.290 174.930 174.700 -0.099 0.000 1.005 137 T CA -0.979 61.075 62.100 -0.076 0.000 1.025 137 T CB 1.544 70.378 68.868 -0.056 0.000 0.977 137 T HN 0.183 nan 8.240 nan 0.000 0.458 138 V N -0.296 119.542 119.914 -0.126 0.000 3.177 138 V HA 0.785 4.932 4.120 0.045 0.000 0.319 138 V C -0.469 175.576 176.094 -0.083 0.000 1.125 138 V CA -1.163 61.038 62.300 -0.166 0.000 1.029 138 V CB 1.716 33.312 31.823 -0.377 0.000 1.119 138 V HN 1.066 nan 8.190 nan 0.000 0.452 139 D N 0.345 120.719 120.400 -0.045 0.000 2.340 139 D HA 0.287 4.954 4.640 0.045 0.000 0.251 139 D C 0.794 177.112 176.300 0.030 0.000 1.080 139 D CA -0.095 53.903 54.000 -0.003 0.000 0.971 139 D CB 1.847 42.651 40.800 0.006 0.000 1.137 139 D HN 0.482 nan 8.370 nan 0.000 0.475 140 S N 0.044 115.762 115.700 0.030 0.000 2.481 140 S HA -0.086 4.411 4.470 0.045 0.000 0.231 140 S C 1.704 176.335 174.600 0.052 0.000 0.996 140 S CA 0.908 59.131 58.200 0.039 0.000 0.942 140 S CB -0.275 62.942 63.200 0.028 0.000 0.768 140 S HN 0.536 nan 8.310 nan 0.000 0.520 141 S N 1.256 116.987 115.700 0.052 0.000 2.359 141 S HA -0.247 4.250 4.470 0.045 0.000 0.222 141 S C 1.752 176.389 174.600 0.062 0.000 1.038 141 S CA 1.468 59.694 58.200 0.044 0.000 1.051 141 S CB -1.101 62.121 63.200 0.036 0.000 0.944 141 S HN 0.709 nan 8.310 nan 0.000 0.433 142 H N 1.534 120.595 119.070 -0.015 0.000 2.496 142 H HA -0.056 4.527 4.556 0.045 0.000 0.296 142 H C 1.550 176.864 175.328 -0.024 0.000 1.107 142 H CA 1.298 57.334 56.048 -0.020 0.000 1.263 142 H CB -0.274 29.477 29.762 -0.018 0.000 1.369 142 H HN 0.335 nan 8.280 nan 0.000 0.541 143 L N 0.228 121.541 121.223 0.151 0.000 2.529 143 L HA 0.143 4.510 4.340 0.045 0.000 0.223 143 L C 0.748 177.631 176.870 0.022 0.000 1.113 143 L CA 0.219 55.113 54.840 0.090 0.000 0.861 143 L CB 0.347 42.449 42.059 0.071 0.000 1.012 143 L HN 0.046 nan 8.230 nan 0.000 0.461 144 I N 0.699 121.273 120.570 0.006 0.000 2.291 144 I HA 0.102 4.300 4.170 0.045 0.000 0.292 144 I C 0.613 176.706 176.117 -0.041 0.000 1.064 144 I CA -0.350 60.944 61.300 -0.011 0.000 1.269 144 I CB 0.754 38.753 38.000 -0.002 0.000 1.418 144 I HN 0.123 nan 8.210 nan 0.000 0.485 145 T N 2.396 116.919 114.554 -0.052 0.000 2.904 145 T HA 0.369 4.746 4.350 0.045 0.000 0.290 145 T C 1.123 175.792 174.700 -0.052 0.000 1.018 145 T CA -0.468 61.587 62.100 -0.075 0.000 1.075 145 T CB 1.925 70.730 68.868 -0.105 0.000 0.986 145 T HN 0.613 nan 8.240 nan 0.000 0.523 146 A N 0.695 123.483 122.820 -0.054 0.000 2.119 146 A HA 0.063 4.410 4.320 0.045 0.000 0.216 146 A C 2.188 179.754 177.584 -0.029 0.000 1.152 146 A CA 1.212 53.227 52.037 -0.036 0.000 0.708 146 A CB -0.894 18.085 19.000 -0.035 0.000 0.805 146 A HN 1.043 nan 8.150 nan 0.000 0.460 147 E N 0.535 120.712 120.200 -0.038 0.000 2.051 147 E HA -0.205 4.172 4.350 0.045 0.000 0.192 147 E C 1.591 178.182 176.600 -0.014 0.000 0.991 147 E CA 1.490 57.875 56.400 -0.025 0.000 0.799 147 E CB -0.123 29.558 29.700 -0.032 0.000 0.748 147 E HN 0.552 nan 8.360 nan 0.000 0.449 148 N N -0.060 118.630 118.700 -0.017 0.000 2.331 148 N HA -0.101 4.666 4.740 0.045 0.000 0.180 148 N C 1.764 177.274 175.510 -0.001 0.000 1.019 148 N CA 0.801 53.848 53.050 -0.004 0.000 0.881 148 N CB 0.126 38.612 38.487 -0.002 0.000 0.972 148 N HN 0.089 nan 8.380 nan 0.000 0.435 149 V N 1.473 121.383 119.914 -0.006 0.000 2.307 149 V HA -0.132 4.015 4.120 0.045 0.000 0.245 149 V C 2.452 178.546 176.094 -0.000 0.000 1.045 149 V CA 1.371 63.669 62.300 -0.002 0.000 1.024 149 V CB -0.332 31.487 31.823 -0.007 0.000 0.651 149 V HN 0.271 nan 8.190 nan 0.000 0.449 150 E N 0.295 120.493 120.200 -0.003 0.000 2.077 150 E HA -0.245 4.132 4.350 0.045 0.000 0.193 150 E C 2.419 179.021 176.600 0.003 0.000 0.989 150 E CA 1.258 57.657 56.400 -0.001 0.000 0.800 150 E CB -0.068 29.630 29.700 -0.003 0.000 0.746 150 E HN 0.437 nan 8.360 nan 0.000 0.452 151 R N 0.185 120.688 120.500 0.005 0.000 2.096 151 R HA -0.201 4.166 4.340 0.045 0.000 0.240 151 R C 2.571 178.878 176.300 0.012 0.000 1.139 151 R CA 1.646 57.752 56.100 0.010 0.000 0.952 151 R CB -0.340 29.968 30.300 0.013 0.000 0.854 151 R HN 0.159 nan 8.270 nan 0.000 0.436 152 L N 1.112 122.341 121.223 0.011 0.000 2.044 152 L HA -0.126 4.242 4.340 0.045 0.000 0.205 152 L C 2.224 179.100 176.870 0.011 0.000 1.075 152 L CA 1.861 56.709 54.840 0.013 0.000 0.747 152 L CB -0.562 41.505 42.059 0.013 0.000 0.903 152 L HN 0.069 nan 8.230 nan 0.000 0.435 153 K N -0.417 119.988 120.400 0.008 0.000 2.044 153 K HA -0.243 4.105 4.320 0.045 0.000 0.210 153 K C 2.245 178.849 176.600 0.008 0.000 1.049 153 K CA 2.240 58.531 56.287 0.007 0.000 0.927 153 K CB -0.428 32.075 32.500 0.005 0.000 0.713 153 K HN 0.403 nan 8.250 nan 0.000 0.443 154 L N 0.605 121.832 121.223 0.008 0.000 1.994 154 L HA -0.180 4.187 4.340 0.045 0.000 0.208 154 L C 2.495 179.371 176.870 0.010 0.000 1.071 154 L CA 1.693 56.538 54.840 0.008 0.000 0.745 154 L CB -0.416 41.648 42.059 0.008 0.000 0.892 154 L HN 0.271 nan 8.230 nan 0.000 0.431 155 A N -0.265 122.562 122.820 0.012 0.000 1.940 155 A HA -0.234 4.113 4.320 0.045 0.000 0.219 155 A C 2.173 179.765 177.584 0.013 0.000 1.176 155 A CA 1.969 54.015 52.037 0.013 0.000 0.631 155 A CB -0.861 18.149 19.000 0.016 0.000 0.814 155 A HN 0.488 nan 8.150 nan 0.000 0.446 156 I N -0.815 119.762 120.570 0.012 0.000 2.142 156 I HA -0.230 3.968 4.170 0.045 0.000 0.240 156 I C 2.644 178.766 176.117 0.009 0.000 1.078 156 I CA 1.559 62.865 61.300 0.011 0.000 1.343 156 I CB -0.366 37.640 38.000 0.010 0.000 1.046 156 I HN 0.382 nan 8.210 nan 0.000 0.405 157 E N 0.770 120.975 120.200 0.008 0.000 2.106 157 E HA -0.173 4.204 4.350 0.045 0.000 0.192 157 E C 2.308 178.913 176.600 0.008 0.000 0.984 157 E CA 1.190 57.594 56.400 0.007 0.000 0.806 157 E CB -0.105 29.599 29.700 0.006 0.000 0.750 157 E HN 0.470 nan 8.360 nan 0.000 0.458 158 A N 1.632 124.457 122.820 0.009 0.000 2.032 158 A HA -0.230 4.117 4.320 0.045 0.000 0.221 158 A C 0.955 178.545 177.584 0.010 0.000 1.165 158 A CA 1.365 53.408 52.037 0.009 0.000 0.645 158 A CB -0.904 18.103 19.000 0.011 0.000 0.807 158 A HN 0.545 nan 8.150 nan 0.000 0.453 159 N N 0.000 118.706 118.700 0.010 0.000 1.763 159 N HA 0.000 4.767 4.740 0.045 0.000 0.220 159 N CA 0.000 53.056 53.050 0.010 0.000 0.885 159 N CB 0.000 38.492 38.487 0.009 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667