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 1k78_1_E DATA FIRST_RESID 19 DATA SEQUENCE GVNQLGGVFV NGRPLPDVVR QRIVELAHQG VRPCDISRQL RVSHGCVSKI DATA SEQUENCE LGRYYETGSI KPGVIGGSKP KVATPKVVEK IAEYKRQNPT MFAWEIRDRL DATA SEQUENCE LAERVCDNDT VPSVSSINRI IRTK 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 19 G C 0.000 174.678 174.900 -0.370 0.000 0.946 19 G CA 0.000 44.702 45.100 -0.663 0.000 0.502 20 V N 3.497 123.412 119.914 0.001 0.000 2.525 20 V HA 0.451 4.570 4.120 -0.000 0.000 0.299 20 V C 0.420 176.713 176.094 0.332 0.000 1.034 20 V CA -1.168 61.241 62.300 0.181 0.000 0.863 20 V CB 1.410 33.279 31.823 0.076 0.000 0.999 20 V HN 0.948 nan 8.190 nan 0.000 0.423 21 N N 3.512 122.415 118.700 0.337 0.000 2.364 21 N HA 0.183 4.922 4.740 -0.000 0.000 0.264 21 N C 0.358 175.914 175.510 0.078 0.000 1.263 21 N CA -0.743 52.395 53.050 0.145 0.000 0.959 21 N CB 1.259 39.715 38.487 -0.052 0.000 1.204 21 N HN 0.634 nan 8.380 nan 0.000 0.550 22 Q N -0.464 119.354 119.800 0.030 0.000 2.541 22 Q HA 0.065 4.405 4.340 -0.000 0.000 0.215 22 Q C 1.271 177.286 176.000 0.024 0.000 0.977 22 Q CA 0.668 56.486 55.803 0.027 0.000 0.934 22 Q CB -0.132 28.614 28.738 0.014 0.000 0.988 22 Q HN 0.571 nan 8.270 nan 0.000 0.521 23 L N -1.240 119.997 121.223 0.023 0.000 2.607 23 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 23 L C 1.094 177.982 176.870 0.031 0.000 1.123 23 L CA 0.329 55.183 54.840 0.023 0.000 0.890 23 L CB 0.294 42.363 42.059 0.016 0.000 1.103 23 L HN 0.382 nan 8.230 nan 0.000 0.468 24 G N -0.010 108.817 108.800 0.044 0.000 2.175 24 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 24 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 24 G C 0.508 175.443 174.900 0.059 0.000 0.982 24 G CA -0.161 44.967 45.100 0.047 0.000 0.641 24 G HN 0.489 nan 8.290 nan 0.000 0.527 25 G N -0.320 108.525 108.800 0.075 0.000 2.377 25 G HA2 0.712 4.672 3.960 -0.000 0.000 0.299 25 G HA3 0.712 4.672 3.960 -0.000 0.000 0.299 25 G C 0.387 175.383 174.900 0.159 0.000 1.150 25 G CA 0.215 45.369 45.100 0.091 0.000 0.847 25 G HN 1.524 nan 8.290 nan 0.000 0.501 26 V N 0.407 120.393 119.914 0.121 0.000 2.649 26 V HA 0.862 4.982 4.120 -0.000 0.000 0.292 26 V C -0.290 175.921 176.094 0.194 0.000 1.055 26 V CA -0.881 61.484 62.300 0.107 0.000 1.023 26 V CB 0.356 32.189 31.823 0.017 0.000 0.992 26 V HN 0.816 nan 8.190 nan 0.000 0.480 27 F N 1.625 121.571 119.950 -0.007 0.000 2.645 27 F HA 0.845 5.372 4.527 -0.000 0.000 0.310 27 F C -1.124 174.671 175.800 -0.008 0.000 1.102 27 F CA -1.348 56.647 58.000 -0.008 0.000 0.952 27 F CB 1.749 40.743 39.000 -0.010 0.000 1.326 27 F HN 0.327 nan 8.300 nan 0.000 0.456 28 V N 2.997 122.922 119.914 0.019 0.000 2.293 28 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 28 V C -0.029 176.113 176.094 0.080 0.000 1.021 28 V CA -0.748 61.508 62.300 -0.074 0.000 0.815 28 V CB 0.607 32.417 31.823 -0.021 0.000 1.025 28 V HN 0.800 nan 8.190 nan 0.000 0.448 29 N N 3.664 122.387 118.700 0.037 0.000 2.294 29 N HA 0.065 4.805 4.740 -0.000 0.000 0.263 29 N C 1.357 176.936 175.510 0.115 0.000 1.281 29 N CA 1.967 55.146 53.050 0.215 0.000 0.846 29 N CB 0.860 39.441 38.487 0.157 0.000 1.061 29 N HN 1.048 nan 8.380 nan 0.000 0.478 30 G N 2.825 111.696 108.800 0.118 0.000 2.225 30 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.254 30 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.254 30 G C 0.192 175.123 174.900 0.051 0.000 0.988 30 G CA 0.074 45.212 45.100 0.064 0.000 0.625 30 G HN 0.646 nan 8.290 nan 0.000 0.527 31 R N 0.761 121.299 120.500 0.064 0.000 2.598 31 R HA 0.534 4.874 4.340 -0.000 0.000 0.279 31 R C -2.396 173.933 176.300 0.048 0.000 0.984 31 R CA -1.613 54.514 56.100 0.045 0.000 0.999 31 R CB 0.711 31.032 30.300 0.036 0.000 1.114 31 R HN 0.114 nan 8.270 nan 0.000 0.493 32 P HA 0.066 nan 4.420 nan 0.000 0.272 32 P C -0.436 176.881 177.300 0.027 0.000 1.223 32 P CA -0.632 62.481 63.100 0.022 0.000 0.784 32 P CB 0.418 32.125 31.700 0.012 0.000 0.923 33 L N 4.652 125.886 121.223 0.020 0.000 2.453 33 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 33 L C -2.156 174.720 176.870 0.011 0.000 1.182 33 L CA -1.584 53.269 54.840 0.020 0.000 0.858 33 L CB -0.576 41.486 42.059 0.005 0.000 1.120 33 L HN 0.322 nan 8.230 nan 0.000 0.474 34 P HA 0.026 nan 4.420 nan 0.000 0.265 34 P C -0.026 177.271 177.300 -0.006 0.000 1.193 34 P CA -0.032 63.071 63.100 0.004 0.000 0.765 34 P CB 0.479 32.182 31.700 0.006 0.000 0.823 35 D N 1.905 122.300 120.400 -0.008 0.000 2.170 35 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 35 D C 1.862 178.148 176.300 -0.024 0.000 1.004 35 D CA 1.258 55.248 54.000 -0.016 0.000 0.860 35 D CB -0.466 40.326 40.800 -0.013 0.000 0.931 35 D HN 0.082 nan 8.370 nan 0.000 0.448 36 V N 0.450 120.353 119.914 -0.018 0.000 2.392 36 V HA -0.226 3.893 4.120 -0.000 0.000 0.249 36 V C 2.545 178.624 176.094 -0.026 0.000 1.059 36 V CA 1.203 63.490 62.300 -0.021 0.000 1.051 36 V CB -0.391 31.424 31.823 -0.013 0.000 0.658 36 V HN 0.096 nan 8.190 nan 0.000 0.455 37 V N -0.333 119.568 119.914 -0.021 0.000 2.535 37 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 37 V C 2.479 178.550 176.094 -0.039 0.000 1.045 37 V CA 1.496 63.782 62.300 -0.022 0.000 1.058 37 V CB -0.753 31.064 31.823 -0.009 0.000 0.689 37 V HN 0.449 nan 8.190 nan 0.000 0.461 38 R N 0.230 120.705 120.500 -0.042 0.000 2.105 38 R HA -0.236 4.104 4.340 -0.000 0.000 0.239 38 R C 2.366 178.607 176.300 -0.099 0.000 1.135 38 R CA 1.690 57.753 56.100 -0.061 0.000 0.967 38 R CB -0.361 29.910 30.300 -0.048 0.000 0.861 38 R HN 0.415 nan 8.270 nan 0.000 0.442 39 Q N 0.683 120.430 119.800 -0.089 0.000 2.119 39 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 39 Q C 1.929 177.859 176.000 -0.117 0.000 0.972 39 Q CA 1.445 57.179 55.803 -0.116 0.000 0.847 39 Q CB 0.066 28.755 28.738 -0.082 0.000 0.903 39 Q HN 0.058 nan 8.270 nan 0.000 0.433 40 R N -0.062 120.392 120.500 -0.078 0.000 2.092 40 R HA -0.004 4.335 4.340 -0.000 0.000 0.231 40 R C 2.299 178.560 176.300 -0.065 0.000 1.119 40 R CA 1.098 57.163 56.100 -0.059 0.000 0.970 40 R CB -0.684 29.595 30.300 -0.035 0.000 0.864 40 R HN 0.414 nan 8.270 nan 0.000 0.440 41 I N 0.331 120.856 120.570 -0.075 0.000 2.127 41 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 41 I C 2.333 178.385 176.117 -0.108 0.000 1.075 41 I CA 1.362 62.619 61.300 -0.073 0.000 1.334 41 I CB -0.389 37.565 38.000 -0.077 0.000 1.040 41 I HN -0.095 nan 8.210 nan 0.000 0.405 42 V N 0.608 120.400 119.914 -0.204 0.000 2.295 42 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 42 V C 2.492 178.483 176.094 -0.171 0.000 1.049 42 V CA 2.200 64.302 62.300 -0.331 0.000 1.024 42 V CB -0.713 30.703 31.823 -0.679 0.000 0.648 42 V HN 0.499 nan 8.190 nan 0.000 0.447 43 E N 0.020 120.139 120.200 -0.135 0.000 2.058 43 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 43 E C 2.243 178.873 176.600 0.049 0.000 0.997 43 E CA 1.555 57.928 56.400 -0.045 0.000 0.801 43 E CB -0.135 29.533 29.700 -0.055 0.000 0.746 43 E HN 0.569 nan 8.360 nan 0.000 0.450 44 L N 0.217 121.451 121.223 0.018 0.000 2.093 44 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 44 L C 2.686 179.591 176.870 0.058 0.000 1.085 44 L CA 0.982 55.843 54.840 0.035 0.000 0.755 44 L CB -0.463 41.605 42.059 0.015 0.000 0.904 44 L HN 0.214 nan 8.230 nan 0.000 0.435 45 A N -1.022 121.837 122.820 0.065 0.000 1.933 45 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 45 A C 2.269 179.938 177.584 0.142 0.000 1.175 45 A CA 1.520 53.621 52.037 0.107 0.000 0.628 45 A CB -0.930 18.156 19.000 0.143 0.000 0.814 45 A HN 0.501 nan 8.150 nan 0.000 0.444 46 H N -0.256 118.849 119.070 0.057 0.000 2.387 46 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 46 H C 1.608 176.963 175.328 0.045 0.000 1.099 46 H CA 1.848 57.938 56.048 0.069 0.000 1.315 46 H CB 0.013 29.801 29.762 0.043 0.000 1.380 46 H HN 0.603 nan 8.280 nan 0.000 0.513 47 Q N -0.615 119.223 119.800 0.063 0.000 2.482 47 Q HA 0.057 4.397 4.340 -0.000 0.000 0.209 47 Q C 1.063 177.050 176.000 -0.021 0.000 0.961 47 Q CA 0.439 56.243 55.803 0.002 0.000 0.945 47 Q CB 0.578 29.344 28.738 0.047 0.000 1.012 47 Q HN 0.761 nan 8.270 nan 0.000 0.515 48 G N 0.023 108.816 108.800 -0.012 0.000 2.176 48 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 48 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 48 G C 0.113 175.019 174.900 0.010 0.000 0.986 48 G CA -0.075 45.021 45.100 -0.008 0.000 0.643 48 G HN 0.202 nan 8.290 nan 0.000 0.522 49 V N 1.670 121.596 119.914 0.021 0.000 2.521 49 V HA 0.329 4.449 4.120 -0.000 0.000 0.286 49 V C 1.368 177.479 176.094 0.029 0.000 1.034 49 V CA -0.179 62.133 62.300 0.021 0.000 1.045 49 V CB 1.131 32.967 31.823 0.022 0.000 0.974 49 V HN 0.505 nan 8.190 nan 0.000 0.480 50 R N 5.764 126.277 120.500 0.021 0.000 2.590 50 R HA 0.112 4.452 4.340 -0.000 0.000 0.274 50 R C -1.520 174.797 176.300 0.028 0.000 1.061 50 R CA -1.083 55.031 56.100 0.023 0.000 1.081 50 R CB 0.676 30.982 30.300 0.009 0.000 0.984 50 R HN 0.435 nan 8.270 nan 0.000 0.448 51 P HA -0.250 nan 4.420 nan 0.000 0.216 51 P C 1.151 178.470 177.300 0.032 0.000 1.153 51 P CA 1.413 64.541 63.100 0.046 0.000 0.858 51 P CB -0.106 31.632 31.700 0.062 0.000 0.789 52 C N -1.746 117.557 119.300 0.007 0.000 2.413 52 C HA -0.106 4.353 4.460 -0.000 0.000 0.277 52 C C 2.161 177.154 174.990 0.005 0.000 1.265 52 C CA 0.833 59.844 59.018 -0.012 0.000 1.752 52 C CB -1.843 25.869 27.740 -0.046 0.000 1.998 52 C HN 0.182 nan 8.230 nan 0.000 0.489 53 D N 1.108 121.512 120.400 0.007 0.000 2.234 53 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 53 D C 2.161 178.470 176.300 0.014 0.000 0.962 53 D CA 0.966 54.971 54.000 0.009 0.000 0.855 53 D CB -0.232 40.572 40.800 0.007 0.000 0.951 53 D HN 0.593 nan 8.370 nan 0.000 0.500 54 I N 0.619 121.200 120.570 0.019 0.000 2.315 54 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 54 I C 2.573 178.701 176.117 0.019 0.000 1.117 54 I CA 0.618 61.928 61.300 0.018 0.000 1.404 54 I CB -0.185 37.827 38.000 0.019 0.000 1.071 54 I HN -0.066 nan 8.210 nan 0.000 0.419 55 S N 1.097 116.814 115.700 0.029 0.000 2.348 55 S HA -0.191 4.279 4.470 -0.000 0.000 0.221 55 S C 2.233 176.849 174.600 0.026 0.000 1.033 55 S CA 1.382 59.604 58.200 0.036 0.000 1.010 55 S CB -0.141 63.102 63.200 0.073 0.000 0.891 55 S HN 0.320 nan 8.310 nan 0.000 0.442 56 R N 0.268 120.782 120.500 0.023 0.000 2.075 56 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 56 R C 2.831 179.140 176.300 0.014 0.000 1.126 56 R CA 1.774 57.885 56.100 0.018 0.000 0.963 56 R CB -0.364 29.944 30.300 0.013 0.000 0.858 56 R HN 0.580 nan 8.270 nan 0.000 0.435 57 Q N 0.263 120.070 119.800 0.013 0.000 2.079 57 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 57 Q C 1.851 177.857 176.000 0.010 0.000 0.974 57 Q CA 1.086 56.896 55.803 0.010 0.000 0.840 57 Q CB 0.112 28.856 28.738 0.009 0.000 0.898 57 Q HN 0.332 nan 8.270 nan 0.000 0.430 58 L N -0.109 121.119 121.223 0.010 0.000 2.592 58 L HA 0.175 4.515 4.340 -0.000 0.000 0.227 58 L C -0.075 176.803 176.870 0.013 0.000 1.127 58 L CA -0.067 54.778 54.840 0.008 0.000 0.884 58 L CB 0.061 42.122 42.059 0.002 0.000 1.065 58 L HN 0.189 nan 8.230 nan 0.000 0.457 59 R N -0.097 120.411 120.500 0.014 0.000 3.336 59 R HA -0.124 4.216 4.340 -0.000 0.000 0.260 59 R C -0.972 175.334 176.300 0.010 0.000 1.032 59 R CA 0.007 56.117 56.100 0.017 0.000 0.693 59 R CB -2.038 28.278 30.300 0.027 0.000 1.134 59 R HN 0.092 nan 8.270 nan 0.000 0.433 60 V N 0.751 120.664 119.914 -0.001 0.000 2.656 60 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 60 V C 0.710 176.785 176.094 -0.033 0.000 1.051 60 V CA -0.441 61.844 62.300 -0.024 0.000 0.893 60 V CB 2.179 33.992 31.823 -0.018 0.000 0.999 60 V HN 0.443 nan 8.190 nan 0.000 0.426 61 S N 2.973 118.623 115.700 -0.083 0.000 2.563 61 S HA -0.009 4.461 4.470 -0.000 0.000 0.284 61 S C 1.301 175.860 174.600 -0.069 0.000 1.331 61 S CA 0.436 58.576 58.200 -0.099 0.000 1.047 61 S CB 0.118 63.205 63.200 -0.189 0.000 0.859 61 S HN 1.025 nan 8.310 nan 0.000 0.514 62 H N 1.652 120.701 119.070 -0.035 0.000 2.456 62 H HA -0.035 4.521 4.556 -0.000 0.000 0.296 62 H C 1.781 177.097 175.328 -0.019 0.000 1.079 62 H CA 1.262 57.298 56.048 -0.021 0.000 1.322 62 H CB -0.948 28.806 29.762 -0.012 0.000 1.388 62 H HN 0.744 nan 8.280 nan 0.000 0.538 63 G N 0.742 109.276 108.800 -0.444 0.000 2.408 63 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 63 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 63 G C 1.995 176.829 174.900 -0.110 0.000 1.150 63 G CA 0.707 45.650 45.100 -0.261 0.000 0.776 63 G HN 0.577 nan 8.290 nan 0.000 0.542 64 C N -0.001 119.230 119.300 -0.113 0.000 2.446 64 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 64 C C 3.028 177.996 174.990 -0.036 0.000 1.275 64 C CA 1.110 60.085 59.018 -0.071 0.000 1.727 64 C CB -0.960 26.732 27.740 -0.081 0.000 2.010 64 C HN 0.234 nan 8.230 nan 0.000 0.486 65 V N 0.574 120.477 119.914 -0.017 0.000 2.343 65 V HA -0.179 3.940 4.120 -0.000 0.000 0.247 65 V C 2.827 178.932 176.094 0.018 0.000 1.051 65 V CA 2.462 64.765 62.300 0.004 0.000 1.036 65 V CB -1.011 30.832 31.823 0.033 0.000 0.654 65 V HN 0.732 nan 8.190 nan 0.000 0.451 66 S N -0.678 115.049 115.700 0.044 0.000 2.359 66 S HA -0.283 4.187 4.470 -0.000 0.000 0.224 66 S C 2.091 176.712 174.600 0.035 0.000 1.035 66 S CA 2.143 60.381 58.200 0.062 0.000 1.018 66 S CB -0.210 63.043 63.200 0.087 0.000 0.876 66 S HN 0.496 nan 8.310 nan 0.000 0.448 67 K N 0.962 121.368 120.400 0.010 0.000 2.032 67 K HA 0.073 4.393 4.320 -0.000 0.000 0.209 67 K C 1.932 178.528 176.600 -0.006 0.000 1.048 67 K CA 1.778 58.067 56.287 0.002 0.000 0.927 67 K CB -0.490 32.002 32.500 -0.013 0.000 0.712 67 K HN 0.473 nan 8.250 nan 0.000 0.441 68 I N 0.292 120.849 120.570 -0.021 0.000 2.226 68 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 68 I C 2.029 178.105 176.117 -0.068 0.000 1.100 68 I CA 1.131 62.409 61.300 -0.036 0.000 1.374 68 I CB -0.256 37.715 38.000 -0.048 0.000 1.057 68 I HN 0.121 nan 8.210 nan 0.000 0.413 69 L N 0.358 121.523 121.223 -0.098 0.000 2.027 69 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 69 L C 2.747 179.453 176.870 -0.273 0.000 1.074 69 L CA 1.628 56.313 54.840 -0.258 0.000 0.745 69 L CB -1.228 40.754 42.059 -0.128 0.000 0.898 69 L HN 0.312 nan 8.230 nan 0.000 0.433 70 G N -0.109 108.684 108.800 -0.012 0.000 2.476 70 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 70 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 70 G C 1.684 176.613 174.900 0.048 0.000 1.164 70 G CA 1.005 46.164 45.100 0.099 0.000 0.768 70 G HN 0.188 nan 8.290 nan 0.000 0.560 71 R N -0.384 120.123 120.500 0.011 0.000 2.081 71 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 71 R C 2.223 178.526 176.300 0.005 0.000 1.131 71 R CA 1.563 57.671 56.100 0.013 0.000 0.960 71 R CB -1.044 29.264 30.300 0.013 0.000 0.856 71 R HN 0.467 nan 8.270 nan 0.000 0.436 72 Y N -0.159 120.045 120.300 -0.161 0.000 2.145 72 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 72 Y C 1.600 177.445 175.900 -0.092 0.000 1.145 72 Y CA 1.901 59.894 58.100 -0.178 0.000 1.148 72 Y CB -0.693 37.583 38.460 -0.307 0.000 0.981 72 Y HN 0.187 nan 8.280 nan 0.000 0.507 73 Y N 0.143 120.354 120.300 -0.148 0.000 2.207 73 Y HA -0.248 4.302 4.550 -0.000 0.000 0.287 73 Y C 2.672 178.455 175.900 -0.196 0.000 1.156 73 Y CA 1.417 59.382 58.100 -0.224 0.000 1.182 73 Y CB -0.250 38.192 38.460 -0.030 0.000 0.979 73 Y HN 0.230 nan 8.280 nan 0.000 0.521 74 E N -0.463 119.755 120.200 0.030 0.000 2.112 74 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 74 E C 1.958 178.532 176.600 -0.043 0.000 0.979 74 E CA 1.599 58.000 56.400 0.002 0.000 0.814 74 E CB 0.142 29.856 29.700 0.025 0.000 0.762 74 E HN 0.496 nan 8.360 nan 0.000 0.460 75 T N -4.940 109.570 114.554 -0.072 0.000 2.969 75 T HA 0.291 4.641 4.350 -0.000 0.000 0.250 75 T C 1.434 176.077 174.700 -0.095 0.000 1.021 75 T CA 0.613 62.676 62.100 -0.061 0.000 1.003 75 T CB 1.074 69.927 68.868 -0.025 0.000 1.040 75 T HN 0.224 nan 8.240 nan 0.000 0.492 76 G N 1.472 110.146 108.800 -0.209 0.000 2.175 76 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 76 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 76 G C 0.212 175.128 174.900 0.025 0.000 0.982 76 G CA 0.406 45.371 45.100 -0.225 0.000 0.641 76 G HN 1.507 nan 8.290 nan 0.000 0.527 77 S N -0.522 115.227 115.700 0.081 0.000 2.566 77 S HA 0.694 5.164 4.470 -0.000 0.000 0.298 77 S C 0.802 175.497 174.600 0.159 0.000 1.083 77 S CA -0.276 58.004 58.200 0.133 0.000 0.978 77 S CB 1.865 65.099 63.200 0.057 0.000 1.073 77 S HN 1.330 nan 8.310 nan 0.000 0.491 78 I N -1.273 119.358 120.570 0.100 0.000 3.812 78 I HA 0.419 4.589 4.170 -0.000 0.000 0.320 78 I C 0.259 176.385 176.117 0.014 0.000 1.276 78 I CA -0.492 60.828 61.300 0.033 0.000 1.164 78 I CB -0.703 37.275 38.000 -0.037 0.000 1.009 78 I HN 0.423 nan 8.210 nan 0.000 0.431 79 K N 3.850 124.264 120.400 0.023 0.000 2.350 79 K HA 0.307 4.627 4.320 -0.000 0.000 0.279 79 K C -1.962 174.644 176.600 0.009 0.000 1.027 79 K CA -1.501 54.794 56.287 0.012 0.000 0.969 79 K CB 0.222 32.729 32.500 0.013 0.000 0.954 79 K HN 0.165 nan 8.250 nan 0.000 0.474 80 P HA 0.053 nan 4.420 nan 0.000 0.274 80 P C 0.029 177.332 177.300 0.005 0.000 1.256 80 P CA -0.494 62.608 63.100 0.004 0.000 0.795 80 P CB 0.555 32.257 31.700 0.003 0.000 1.038 81 G N -0.417 108.386 108.800 0.004 0.000 2.683 81 G HA2 0.280 4.240 3.960 -0.000 0.000 0.260 81 G HA3 0.280 4.240 3.960 -0.000 0.000 0.260 81 G C -0.374 174.529 174.900 0.004 0.000 1.238 81 G CA -0.619 44.483 45.100 0.004 0.000 0.934 81 G HN 0.355 nan 8.290 nan 0.000 0.534 82 V N 1.312 121.228 119.914 0.004 0.000 2.387 82 V HA 0.146 4.266 4.120 -0.000 0.000 0.260 82 V C 0.690 176.787 176.094 0.004 0.000 1.054 82 V CA -0.095 62.207 62.300 0.004 0.000 0.967 82 V CB -0.174 31.651 31.823 0.003 0.000 1.036 82 V HN 0.365 nan 8.190 nan 0.000 0.481 83 I N 4.522 125.095 120.570 0.005 0.000 2.638 83 I HA 0.566 4.736 4.170 -0.000 0.000 0.286 83 I C 1.222 177.342 176.117 0.005 0.000 1.088 83 I CA 0.653 61.956 61.300 0.005 0.000 1.397 83 I CB 0.781 38.785 38.000 0.007 0.000 1.414 83 I HN 0.866 nan 8.210 nan 0.000 0.566 84 G N 3.579 112.382 108.800 0.005 0.000 2.804 84 G HA2 0.249 4.209 3.960 -0.000 0.000 0.230 84 G HA3 0.249 4.209 3.960 -0.000 0.000 0.230 84 G C 0.008 174.911 174.900 0.004 0.000 1.386 84 G CA -0.371 44.732 45.100 0.005 0.000 0.875 84 G HN 1.637 nan 8.290 nan 0.000 0.557 85 G N -2.295 106.508 108.800 0.004 0.000 2.566 85 G HA2 0.530 4.490 3.960 -0.000 0.000 0.599 85 G HA3 0.530 4.490 3.960 -0.000 0.000 0.599 85 G C 0.055 174.957 174.900 0.003 0.000 1.292 85 G CA 0.845 45.947 45.100 0.003 0.000 0.922 85 G HN 3.163 nan 8.290 nan 0.000 0.514 86 S N -1.117 114.585 115.700 0.003 0.000 2.578 86 S HA 0.741 5.211 4.470 -0.000 0.000 0.272 86 S C -1.206 173.396 174.600 0.002 0.000 1.145 86 S CA -0.897 57.305 58.200 0.003 0.000 0.835 86 S CB 2.202 65.404 63.200 0.003 0.000 1.104 86 S HN 0.865 nan 8.310 nan 0.000 0.458 87 K N 0.798 121.200 120.400 0.002 0.000 2.095 87 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 87 K C -2.620 173.981 176.600 0.002 0.000 0.977 87 K CA -1.958 54.330 56.287 0.001 0.000 0.900 87 K CB 0.264 32.764 32.500 0.001 0.000 1.060 87 K HN 0.508 nan 8.250 nan 0.000 0.449 88 P HA 0.153 nan 4.420 nan 0.000 0.269 88 P C 0.138 177.439 177.300 0.002 0.000 1.215 88 P CA -0.007 63.094 63.100 0.001 0.000 0.780 88 P CB 0.712 32.412 31.700 -0.001 0.000 0.898 89 K N 0.668 121.070 120.400 0.003 0.000 2.443 89 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 89 K C 1.205 177.808 176.600 0.005 0.000 1.278 89 K CA 0.467 56.757 56.287 0.004 0.000 0.925 89 K CB 0.407 32.910 32.500 0.006 0.000 1.225 89 K HN 0.319 nan 8.250 nan 0.000 0.514 90 V N -2.961 116.957 119.914 0.006 0.000 3.484 90 V HA 0.404 4.524 4.120 -0.000 0.000 0.252 90 V C 1.009 177.104 176.094 0.003 0.000 1.282 90 V CA 0.065 62.369 62.300 0.007 0.000 1.104 90 V CB 0.681 32.511 31.823 0.012 0.000 0.868 90 V HN 0.024 nan 8.190 nan 0.000 0.457 91 A N 3.094 125.914 122.820 0.001 0.000 3.074 91 A HA 0.500 4.820 4.320 -0.000 0.000 0.251 91 A C 0.986 178.565 177.584 -0.009 0.000 1.695 91 A CA 0.587 52.621 52.037 -0.005 0.000 1.343 91 A CB -1.645 17.353 19.000 -0.003 0.000 1.078 91 A HN 0.794 nan 8.150 nan 0.000 0.644 92 T N -2.399 112.149 114.554 -0.010 0.000 2.748 92 T HA 0.258 4.608 4.350 -0.000 0.000 0.304 92 T C -1.422 173.266 174.700 -0.020 0.000 1.041 92 T CA -0.835 61.257 62.100 -0.013 0.000 1.033 92 T CB 0.455 69.316 68.868 -0.011 0.000 0.995 92 T HN 0.137 nan 8.240 nan 0.000 0.536 93 P HA -0.015 nan 4.420 nan 0.000 0.215 93 P C 1.503 178.783 177.300 -0.034 0.000 1.157 93 P CA 1.275 64.360 63.100 -0.024 0.000 0.863 93 P CB 0.062 31.751 31.700 -0.018 0.000 0.787 94 K N -0.584 119.797 120.400 -0.032 0.000 2.026 94 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 94 K C 2.009 178.570 176.600 -0.065 0.000 1.048 94 K CA 1.282 57.544 56.287 -0.042 0.000 0.929 94 K CB -1.070 31.412 32.500 -0.030 0.000 0.713 94 K HN -0.036 nan 8.250 nan 0.000 0.439 95 V N 1.345 121.226 119.914 -0.055 0.000 2.282 95 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 95 V C 2.299 178.335 176.094 -0.097 0.000 1.057 95 V CA 1.658 63.917 62.300 -0.069 0.000 1.032 95 V CB -0.395 31.406 31.823 -0.037 0.000 0.645 95 V HN 0.110 nan 8.190 nan 0.000 0.447 96 V N -0.240 119.631 119.914 -0.072 0.000 2.427 96 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 96 V C 2.341 178.376 176.094 -0.098 0.000 1.051 96 V CA 1.953 64.209 62.300 -0.073 0.000 1.048 96 V CB -0.688 31.107 31.823 -0.046 0.000 0.666 96 V HN 0.636 nan 8.190 nan 0.000 0.456 97 E N -0.394 119.748 120.200 -0.096 0.000 2.204 97 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 97 E C 2.209 178.708 176.600 -0.168 0.000 0.989 97 E CA 0.633 56.972 56.400 -0.102 0.000 0.824 97 E CB -0.039 29.617 29.700 -0.074 0.000 0.756 97 E HN 0.413 nan 8.360 nan 0.000 0.477 98 K N 0.695 120.949 120.400 -0.243 0.000 2.044 98 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 98 K C 2.102 178.246 176.600 -0.759 0.000 1.049 98 K CA 0.606 56.606 56.287 -0.478 0.000 0.945 98 K CB -0.170 32.062 32.500 -0.446 0.000 0.724 98 K HN 0.174 nan 8.250 nan 0.000 0.440 99 I N 1.177 121.464 120.570 -0.471 0.000 2.361 99 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 99 I C 2.302 178.311 176.117 -0.179 0.000 1.133 99 I CA 1.054 62.166 61.300 -0.312 0.000 1.413 99 I CB -0.303 37.623 38.000 -0.123 0.000 1.073 99 I HN 0.031 nan 8.210 nan 0.000 0.424 100 A N 0.399 123.126 122.820 -0.155 0.000 1.969 100 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 100 A C 2.192 179.740 177.584 -0.061 0.000 1.169 100 A CA 1.331 53.320 52.037 -0.080 0.000 0.635 100 A CB -0.396 18.563 19.000 -0.067 0.000 0.810 100 A HN 0.417 nan 8.150 nan 0.000 0.445 101 E N -0.902 119.234 120.200 -0.107 0.000 2.028 101 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 101 E C 1.816 178.481 176.600 0.109 0.000 0.988 101 E CA 1.354 57.741 56.400 -0.022 0.000 0.799 101 E CB -0.389 29.286 29.700 -0.042 0.000 0.755 101 E HN 0.833 nan 8.360 nan 0.000 0.447 102 Y N 1.011 121.290 120.300 -0.034 0.000 2.114 102 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 102 Y C 2.576 178.442 175.900 -0.056 0.000 1.165 102 Y CA 0.301 58.372 58.100 -0.048 0.000 1.148 102 Y CB -0.078 38.351 38.460 -0.051 0.000 0.972 102 Y HN -0.060 nan 8.280 nan 0.000 0.504 103 K N 0.581 121.053 120.400 0.120 0.000 2.057 103 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 103 K C 1.960 178.571 176.600 0.018 0.000 1.049 103 K CA 1.037 57.349 56.287 0.040 0.000 0.931 103 K CB -0.440 32.073 32.500 0.021 0.000 0.714 103 K HN 0.347 nan 8.250 nan 0.000 0.440 104 R N 0.750 121.264 120.500 0.022 0.000 2.127 104 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 104 R C 2.336 178.640 176.300 0.007 0.000 1.134 104 R CA 1.356 57.461 56.100 0.010 0.000 0.975 104 R CB -0.026 30.279 30.300 0.008 0.000 0.865 104 R HN 0.375 nan 8.270 nan 0.000 0.447 105 Q N -0.414 119.399 119.800 0.022 0.000 2.096 105 Q HA 0.004 4.344 4.340 -0.000 0.000 0.197 105 Q C -0.013 175.971 176.000 -0.027 0.000 0.964 105 Q CA 0.750 56.555 55.803 0.004 0.000 0.838 105 Q CB 0.344 29.093 28.738 0.019 0.000 0.906 105 Q HN 0.228 nan 8.270 nan 0.000 0.444 106 N N -0.058 118.621 118.700 -0.036 0.000 2.690 106 N HA 0.169 4.908 4.740 -0.000 0.000 0.255 106 N C -2.465 172.999 175.510 -0.077 0.000 1.195 106 N CA -1.009 51.995 53.050 -0.077 0.000 0.790 106 N CB 1.629 40.041 38.487 -0.125 0.000 1.216 106 N HN -0.079 nan 8.380 nan 0.000 0.528 107 P HA -0.073 nan 4.420 nan 0.000 0.221 107 P C 1.240 178.497 177.300 -0.072 0.000 1.145 107 P CA 1.329 64.401 63.100 -0.046 0.000 0.795 107 P CB 0.493 32.174 31.700 -0.032 0.000 0.775 108 T N -1.466 113.015 114.554 -0.122 0.000 3.043 108 T HA 0.071 4.421 4.350 -0.000 0.000 0.263 108 T C 0.878 175.347 174.700 -0.385 0.000 1.094 108 T CA -0.016 61.965 62.100 -0.198 0.000 1.127 108 T CB -0.517 68.232 68.868 -0.198 0.000 0.905 108 T HN 0.086 nan 8.240 nan 0.000 0.490 109 M N 1.733 121.129 119.600 -0.341 0.000 2.235 109 M HA 0.084 4.564 4.480 -0.000 0.000 0.336 109 M C -0.877 175.191 176.300 -0.386 0.000 1.146 109 M CA 0.375 55.410 55.300 -0.441 0.000 1.018 109 M CB 0.186 32.623 32.600 -0.270 0.000 1.694 109 M HN -0.029 nan 8.290 nan 0.000 0.451 110 F N 2.575 122.326 119.950 -0.332 0.000 2.370 110 F HA 0.434 4.960 4.527 -0.000 0.000 0.319 110 F C 1.255 176.841 175.800 -0.357 0.000 1.129 110 F CA -0.351 57.430 58.000 -0.365 0.000 1.109 110 F CB 0.234 38.882 39.000 -0.587 0.000 1.262 110 F HN 0.779 nan 8.300 nan 0.000 0.534 111 A N 3.075 125.922 122.820 0.045 0.000 1.851 111 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 111 A C 1.958 179.573 177.584 0.052 0.000 1.195 111 A CA 1.889 53.959 52.037 0.055 0.000 0.622 111 A CB -1.457 17.611 19.000 0.114 0.000 0.831 111 A HN 0.924 nan 8.150 nan 0.000 0.444 112 W N 0.205 121.573 121.300 0.114 0.000 2.421 112 W HA -0.102 4.558 4.660 -0.000 0.000 0.270 112 W C 1.089 177.665 176.519 0.095 0.000 1.233 112 W CA 1.113 58.508 57.345 0.084 0.000 1.226 112 W CB -0.770 28.724 29.460 0.056 0.000 1.121 112 W HN 0.490 nan 8.180 nan 0.000 0.579 113 E N 0.903 120.746 120.200 -0.595 0.000 2.216 113 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 113 E C 2.256 178.726 176.600 -0.217 0.000 0.988 113 E CA 0.938 56.993 56.400 -0.575 0.000 0.834 113 E CB -0.140 29.065 29.700 -0.824 0.000 0.772 113 E HN 0.320 nan 8.360 nan 0.000 0.479 114 I N 0.867 121.373 120.570 -0.108 0.000 2.500 114 I HA -0.170 4.000 4.170 -0.000 0.000 0.252 114 I C 2.663 178.853 176.117 0.121 0.000 1.142 114 I CA 0.583 61.913 61.300 0.050 0.000 1.451 114 I CB -0.130 37.944 38.000 0.123 0.000 1.093 114 I HN 0.007 nan 8.210 nan 0.000 0.430 115 R N 1.172 121.737 120.500 0.108 0.000 2.092 115 R HA -0.179 4.160 4.340 -0.000 0.000 0.231 115 R C 1.632 178.004 176.300 0.120 0.000 1.119 115 R CA 1.801 57.980 56.100 0.131 0.000 0.970 115 R CB -0.115 30.277 30.300 0.153 0.000 0.864 115 R HN 0.261 nan 8.270 nan 0.000 0.440 116 D N 0.079 120.546 120.400 0.112 0.000 2.117 116 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 116 D C 1.893 178.215 176.300 0.036 0.000 0.982 116 D CA 0.903 54.958 54.000 0.093 0.000 0.828 116 D CB -0.218 40.660 40.800 0.130 0.000 0.967 116 D HN 0.216 nan 8.370 nan 0.000 0.464 117 R N 0.250 120.731 120.500 -0.032 0.000 2.153 117 R HA -0.022 4.317 4.340 -0.000 0.000 0.218 117 R C 1.979 178.311 176.300 0.053 0.000 1.072 117 R CA 0.151 56.188 56.100 -0.106 0.000 0.990 117 R CB -0.238 29.805 30.300 -0.427 0.000 0.889 117 R HN 0.096 nan 8.270 nan 0.000 0.452 118 L N 0.929 122.268 121.223 0.194 0.000 2.353 118 L HA -0.084 4.256 4.340 -0.000 0.000 0.220 118 L C 1.780 178.731 176.870 0.135 0.000 1.133 118 L CA 1.387 56.384 54.840 0.263 0.000 0.798 118 L CB -0.066 42.124 42.059 0.220 0.000 0.922 118 L HN 0.182 nan 8.230 nan 0.000 0.445 119 L N -2.381 118.900 121.223 0.096 0.000 2.357 119 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 119 L C 2.405 179.307 176.870 0.053 0.000 1.075 119 L CA 0.637 55.518 54.840 0.068 0.000 0.830 119 L CB -0.428 41.669 42.059 0.063 0.000 0.996 119 L HN 0.211 nan 8.230 nan 0.000 0.467 120 A N 0.304 123.149 122.820 0.043 0.000 1.832 120 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 120 A C 1.942 179.545 177.584 0.032 0.000 1.200 120 A CA 1.287 53.339 52.037 0.024 0.000 0.610 120 A CB -0.486 18.512 19.000 -0.004 0.000 0.842 120 A HN 0.376 nan 8.150 nan 0.000 0.444 121 E N -1.354 118.875 120.200 0.049 0.000 2.510 121 E HA -0.102 4.248 4.350 -0.000 0.000 0.202 121 E C 0.257 176.894 176.600 0.061 0.000 1.072 121 E CA 0.448 56.887 56.400 0.064 0.000 0.883 121 E CB -0.064 29.706 29.700 0.118 0.000 0.818 121 E HN 0.335 nan 8.360 nan 0.000 0.548 122 R N -0.610 119.925 120.500 0.057 0.000 3.531 122 R HA -0.185 4.155 4.340 -0.000 0.000 0.280 122 R C 0.475 176.803 176.300 0.046 0.000 1.130 122 R CA 0.426 56.553 56.100 0.046 0.000 0.757 122 R CB -2.399 27.920 30.300 0.033 0.000 1.218 122 R HN 0.129 nan 8.270 nan 0.000 0.454 123 V N -1.850 118.101 119.914 0.061 0.000 2.379 123 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 123 V C 1.346 177.459 176.094 0.031 0.000 1.044 123 V CA 1.910 64.236 62.300 0.043 0.000 1.036 123 V CB -0.039 31.810 31.823 0.044 0.000 0.664 123 V HN 0.554 nan 8.190 nan 0.000 0.453 124 C N -0.872 118.453 119.300 0.041 0.000 2.848 124 C HA 0.566 5.026 4.460 -0.000 0.000 0.317 124 C C -0.456 174.555 174.990 0.035 0.000 1.260 124 C CA -1.142 57.896 59.018 0.033 0.000 1.656 124 C CB 1.738 29.499 27.740 0.035 0.000 2.174 124 C HN 0.415 nan 8.230 nan 0.000 0.479 125 D N 0.673 121.090 120.400 0.029 0.000 2.442 125 D HA 0.209 4.848 4.640 -0.000 0.000 0.254 125 D C 0.476 176.794 176.300 0.030 0.000 1.069 125 D CA -0.448 53.569 54.000 0.027 0.000 1.017 125 D CB 0.598 41.411 40.800 0.021 0.000 1.172 125 D HN 0.449 nan 8.370 nan 0.000 0.561 126 N N 0.408 119.124 118.700 0.028 0.000 2.430 126 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 126 N C 0.643 176.168 175.510 0.025 0.000 1.032 126 N CA 1.026 54.093 53.050 0.029 0.000 0.893 126 N CB 0.197 38.699 38.487 0.025 0.000 0.957 126 N HN 0.421 nan 8.380 nan 0.000 0.442 127 D N -0.489 119.924 120.400 0.022 0.000 2.259 127 D HA 0.008 4.648 4.640 -0.000 0.000 0.216 127 D C 1.562 177.874 176.300 0.019 0.000 0.961 127 D CA 0.866 54.877 54.000 0.019 0.000 0.878 127 D CB -0.240 40.569 40.800 0.015 0.000 1.009 127 D HN 0.147 nan 8.370 nan 0.000 0.490 128 T N 1.651 116.217 114.554 0.020 0.000 2.737 128 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 128 T C 1.312 176.026 174.700 0.023 0.000 1.038 128 T CA 0.226 62.337 62.100 0.019 0.000 1.144 128 T CB -0.118 68.761 68.868 0.018 0.000 0.866 128 T HN -0.087 nan 8.240 nan 0.000 0.434 129 V N 4.413 124.346 119.914 0.031 0.000 2.681 129 V HA 0.014 4.134 4.120 -0.000 0.000 0.306 129 V C -1.909 174.208 176.094 0.038 0.000 1.077 129 V CA -0.821 61.503 62.300 0.040 0.000 1.224 129 V CB -0.016 31.838 31.823 0.052 0.000 0.879 129 V HN 0.310 nan 8.190 nan 0.000 0.494 130 P HA 0.238 nan 4.420 nan 0.000 0.274 130 P C -0.302 177.027 177.300 0.047 0.000 1.237 130 P CA -0.354 62.768 63.100 0.037 0.000 0.793 130 P CB 0.551 32.271 31.700 0.032 0.000 0.977 131 S N -0.180 115.545 115.700 0.042 0.000 2.634 131 S HA 0.098 4.568 4.470 -0.000 0.000 0.261 131 S C 1.324 175.960 174.600 0.060 0.000 1.271 131 S CA -0.526 57.703 58.200 0.048 0.000 0.985 131 S CB -0.101 63.121 63.200 0.036 0.000 0.968 131 S HN 0.164 nan 8.310 nan 0.000 0.568 132 V N 1.532 121.490 119.914 0.072 0.000 2.407 132 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 132 V C 2.774 178.909 176.094 0.067 0.000 1.055 132 V CA 2.306 64.660 62.300 0.090 0.000 1.049 132 V CB -1.611 30.278 31.823 0.109 0.000 0.662 132 V HN 0.932 nan 8.190 nan 0.000 0.455 133 S N 0.415 116.145 115.700 0.050 0.000 2.351 133 S HA -0.234 4.236 4.470 -0.000 0.000 0.220 133 S C 2.250 176.871 174.600 0.035 0.000 1.035 133 S CA 1.905 60.128 58.200 0.038 0.000 1.031 133 S CB -0.496 62.721 63.200 0.028 0.000 0.928 133 S HN 0.620 nan 8.310 nan 0.000 0.433 134 S N 1.788 117.507 115.700 0.032 0.000 2.372 134 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 134 S C 1.821 176.438 174.600 0.028 0.000 1.044 134 S CA 1.466 59.682 58.200 0.027 0.000 1.050 134 S CB -0.649 62.565 63.200 0.025 0.000 0.901 134 S HN 0.412 nan 8.310 nan 0.000 0.447 135 I N 2.073 122.667 120.570 0.039 0.000 2.194 135 I HA -0.237 3.933 4.170 -0.000 0.000 0.246 135 I C 2.119 178.259 176.117 0.038 0.000 1.093 135 I CA 1.068 62.393 61.300 0.042 0.000 1.355 135 I CB -0.510 37.527 38.000 0.062 0.000 1.046 135 I HN 0.296 nan 8.210 nan 0.000 0.413 136 N N 0.570 119.296 118.700 0.043 0.000 2.270 136 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 136 N C 1.926 177.452 175.510 0.027 0.000 1.016 136 N CA 0.852 53.925 53.050 0.039 0.000 0.870 136 N CB -0.151 38.362 38.487 0.044 0.000 0.979 136 N HN 0.390 nan 8.380 nan 0.000 0.431 137 R N 0.991 121.505 120.500 0.023 0.000 2.062 137 R HA 0.063 4.403 4.340 -0.000 0.000 0.231 137 R C 2.192 178.498 176.300 0.011 0.000 1.136 137 R CA 0.775 56.884 56.100 0.016 0.000 0.948 137 R CB -0.473 29.836 30.300 0.014 0.000 0.845 137 R HN 0.207 nan 8.270 nan 0.000 0.430 138 I N 0.926 121.501 120.570 0.009 0.000 2.761 138 I HA -0.273 3.897 4.170 -0.000 0.000 0.266 138 I C 1.948 178.064 176.117 -0.001 0.000 1.239 138 I CA 1.218 62.518 61.300 0.001 0.000 1.451 138 I CB -0.193 37.805 38.000 -0.003 0.000 1.096 138 I HN 0.220 nan 8.210 nan 0.000 0.465 139 I N 0.464 121.038 120.570 0.007 0.000 2.867 139 I HA -0.105 4.065 4.170 -0.000 0.000 0.265 139 I C 2.276 178.396 176.117 0.006 0.000 1.162 139 I CA 0.542 61.846 61.300 0.007 0.000 1.471 139 I CB -0.113 37.897 38.000 0.016 0.000 1.123 139 I HN 0.239 nan 8.210 nan 0.000 0.440 140 R N 0.008 120.514 120.500 0.009 0.000 2.334 140 R HA 0.219 4.559 4.340 -0.000 0.000 0.216 140 R C -0.066 176.237 176.300 0.004 0.000 0.905 140 R CA 0.342 56.447 56.100 0.008 0.000 1.064 140 R CB 0.037 30.343 30.300 0.011 0.000 1.046 140 R HN -0.006 nan 8.270 nan 0.000 0.508 141 T N 1.274 115.830 114.554 0.002 0.000 4.076 141 T HA 0.125 4.475 4.350 -0.000 0.000 0.222 141 T C -1.255 173.443 174.700 -0.003 0.000 1.008 141 T CA -0.802 61.298 62.100 0.000 0.000 1.486 141 T CB 0.549 69.418 68.868 0.002 0.000 0.828 141 T HN 0.281 nan 8.240 nan 0.000 0.625 142 K N 0.000 120.397 120.400 -0.006 0.000 2.780 142 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 142 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 142 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543