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 2ra6_1_B DATA FIRST_RESID 25 DATA SEQUENCE SRHWHTVVLA SSDRSLIEEE GPFRNFIQNI TVESGNLNGF FLTRKNGQcI DATA SEQUENCE PLYLTAFKTE EARQFKLNYY GTNDVYYESS KPNEYAKFIF YNYHDGKVNV DATA SEQUENCE VANLFGRTPN LSNEIKKRFE EDFMNRGFRR ENILDISEVD Hc 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.688 174.600 0.147 0.000 1.055 25 S CA 0.000 58.343 58.200 0.238 0.000 1.107 25 S CB 0.000 63.284 63.200 0.140 0.000 0.593 26 R N -0.854 119.730 120.500 0.140 0.000 3.096 26 R HA 0.331 4.671 4.340 0.000 0.000 0.093 26 R C -0.606 175.614 176.300 -0.135 0.000 0.502 26 R CA -0.578 55.509 56.100 -0.021 0.000 0.279 26 R CB -0.106 30.147 30.300 -0.079 0.000 0.561 26 R HN 0.149 nan 8.270 nan 0.000 0.316 27 H N 0.137 118.984 119.070 -0.372 0.000 3.026 27 H HA 0.265 4.821 4.556 0.000 0.000 0.289 27 H C -1.356 173.593 175.328 -0.630 0.000 1.022 27 H CA 0.780 56.600 56.048 -0.380 0.000 1.477 27 H CB 0.315 29.913 29.762 -0.273 0.000 1.510 27 H HN 0.261 nan 8.280 nan 0.000 0.535 28 W N 3.369 124.400 121.300 -0.449 0.000 3.029 28 W HA 0.391 5.051 4.660 0.000 0.000 0.339 28 W C -0.697 175.456 176.519 -0.610 0.000 1.198 28 W CA -0.774 56.365 57.345 -0.344 0.000 1.148 28 W CB 1.462 30.712 29.460 -0.349 0.000 1.451 28 W HN 0.526 nan 8.180 nan 0.000 0.564 29 H N 0.440 119.534 119.070 0.039 0.000 2.806 29 H HA 0.316 4.872 4.556 0.000 0.000 0.367 29 H C -0.882 174.449 175.328 0.006 0.000 1.136 29 H CA -0.717 55.309 56.048 -0.037 0.000 1.178 29 H CB 2.337 32.131 29.762 0.053 0.000 1.718 29 H HN 0.110 nan 8.280 nan 0.000 0.540 30 T N 2.534 117.140 114.554 0.087 0.000 2.794 30 T HA 0.147 4.497 4.350 0.000 0.000 0.296 30 T C 1.347 176.164 174.700 0.195 0.000 0.949 30 T CA -0.238 61.988 62.100 0.211 0.000 1.101 30 T CB 0.901 69.881 68.868 0.187 0.000 0.905 30 T HN 0.312 nan 8.240 nan 0.000 0.516 31 V N 3.653 123.678 119.914 0.186 0.000 2.908 31 V HA 0.206 4.326 4.120 0.000 0.000 0.240 31 V C 0.347 176.449 176.094 0.013 0.000 1.117 31 V CA 0.309 62.664 62.300 0.090 0.000 1.133 31 V CB 0.595 32.459 31.823 0.068 0.000 0.857 31 V HN 0.618 nan 8.190 nan 0.000 0.478 32 V N 1.220 121.097 119.914 -0.063 0.000 2.760 32 V HA 0.535 4.655 4.120 0.000 0.000 0.309 32 V C -0.999 175.059 176.094 -0.061 0.000 1.077 32 V CA -0.489 61.760 62.300 -0.085 0.000 0.910 32 V CB 2.448 34.169 31.823 -0.170 0.000 1.008 32 V HN 0.140 nan 8.190 nan 0.000 0.424 33 L N 3.118 124.337 121.223 -0.006 0.000 2.362 33 L HA 1.000 5.340 4.340 0.000 0.000 0.271 33 L C -0.165 176.635 176.870 -0.116 0.000 1.002 33 L CA -0.613 54.206 54.840 -0.036 0.000 0.818 33 L CB 2.180 44.200 42.059 -0.064 0.000 1.298 33 L HN 0.833 nan 8.230 nan 0.000 0.420 34 A N 1.673 124.334 122.820 -0.265 0.000 2.520 34 A HA 0.829 5.149 4.320 0.000 0.000 0.298 34 A C -1.128 176.069 177.584 -0.646 0.000 1.051 34 A CA -0.447 51.173 52.037 -0.695 0.000 0.690 34 A CB 2.218 20.380 19.000 -1.396 0.000 1.281 34 A HN 0.520 nan 8.150 nan 0.000 0.402 35 S N -0.411 114.974 115.700 -0.526 0.000 2.565 35 S HA 0.537 5.007 4.470 0.000 0.000 0.269 35 S C 0.977 175.483 174.600 -0.157 0.000 1.153 35 S CA 0.322 58.347 58.200 -0.291 0.000 0.835 35 S CB 1.342 64.385 63.200 -0.261 0.000 1.122 35 S HN 1.809 nan 8.310 nan 0.000 0.462 36 S N 1.217 116.746 115.700 -0.285 0.000 2.453 36 S HA 0.063 4.533 4.470 0.000 0.000 0.231 36 S C 0.294 174.875 174.600 -0.032 0.000 1.005 36 S CA 0.738 58.757 58.200 -0.302 0.000 0.949 36 S CB -0.220 62.887 63.200 -0.155 0.000 0.774 36 S HN 0.677 nan 8.310 nan 0.000 0.510 37 D N 0.696 121.064 120.400 -0.053 0.000 2.440 37 D HA 0.316 4.956 4.640 0.000 0.000 0.252 37 D C 0.677 176.955 176.300 -0.036 0.000 1.180 37 D CA -0.534 53.460 54.000 -0.009 0.000 0.894 37 D CB 1.314 42.116 40.800 0.004 0.000 1.111 37 D HN 0.101 nan 8.370 nan 0.000 0.544 38 R N 1.786 122.279 120.500 -0.010 0.000 2.127 38 R HA -0.169 4.171 4.340 0.000 0.000 0.238 38 R C 1.926 178.208 176.300 -0.031 0.000 1.134 38 R CA 2.054 58.140 56.100 -0.023 0.000 0.975 38 R CB 0.120 30.424 30.300 0.006 0.000 0.865 38 R HN 0.411 nan 8.270 nan 0.000 0.447 39 S N 0.117 115.806 115.700 -0.018 0.000 2.419 39 S HA -0.130 4.340 4.470 0.000 0.000 0.235 39 S C 1.917 176.485 174.600 -0.053 0.000 1.019 39 S CA 1.054 59.240 58.200 -0.024 0.000 0.982 39 S CB -0.376 62.821 63.200 -0.005 0.000 0.789 39 S HN 0.392 nan 8.310 nan 0.000 0.490 40 L N 0.925 122.109 121.223 -0.065 0.000 2.201 40 L HA 0.102 4.442 4.340 0.000 0.000 0.212 40 L C 2.220 179.045 176.870 -0.076 0.000 1.105 40 L CA 1.350 56.141 54.840 -0.082 0.000 0.775 40 L CB -0.539 41.467 42.059 -0.089 0.000 0.913 40 L HN 0.552 nan 8.230 nan 0.000 0.440 41 I N -4.790 115.728 120.570 -0.087 0.000 4.082 41 I HA 0.249 4.419 4.170 0.000 0.000 0.337 41 I C 0.600 176.672 176.117 -0.075 0.000 1.352 41 I CA -0.326 60.916 61.300 -0.096 0.000 1.097 41 I CB 0.129 38.060 38.000 -0.115 0.000 1.048 41 I HN 0.031 nan 8.210 nan 0.000 0.393 42 E N 1.960 122.127 120.200 -0.056 0.000 2.359 42 E HA 0.219 4.569 4.350 0.000 0.000 0.255 42 E C -0.170 176.412 176.600 -0.029 0.000 1.191 42 E CA -0.813 55.571 56.400 -0.027 0.000 0.952 42 E CB 0.667 30.357 29.700 -0.016 0.000 1.152 42 E HN 0.140 nan 8.360 nan 0.000 0.496 43 E N 1.530 121.729 120.200 -0.002 0.000 2.502 43 E HA -0.151 4.199 4.350 0.000 0.000 0.261 43 E C -0.126 176.461 176.600 -0.022 0.000 0.974 43 E CA 0.761 57.163 56.400 0.003 0.000 0.936 43 E CB 0.180 29.891 29.700 0.019 0.000 0.926 43 E HN 0.553 nan 8.360 nan 0.000 0.459 44 E N -0.790 119.390 120.200 -0.033 0.000 3.801 44 E HA -0.196 4.154 4.350 0.000 0.000 0.319 44 E C 0.542 177.087 176.600 -0.092 0.000 0.784 44 E CA 0.797 57.167 56.400 -0.051 0.000 1.183 44 E CB -1.431 28.252 29.700 -0.029 0.000 1.601 44 E HN 0.619 nan 8.360 nan 0.000 0.441 45 G N 1.370 110.103 108.800 -0.111 0.000 2.432 45 G HA2 0.298 4.258 3.960 0.000 0.000 0.257 45 G HA3 0.298 4.258 3.960 0.000 0.000 0.257 45 G C -0.913 173.841 174.900 -0.243 0.000 1.238 45 G CA -0.700 44.305 45.100 -0.158 0.000 0.838 45 G HN -0.094 nan 8.290 nan 0.000 0.547 46 P HA -0.091 nan 4.420 nan 0.000 0.221 46 P C 0.625 177.586 177.300 -0.564 0.000 1.145 46 P CA 1.046 63.804 63.100 -0.570 0.000 0.795 46 P CB 0.146 31.131 31.700 -1.193 0.000 0.775 47 F N -0.794 118.930 119.950 -0.376 0.000 2.639 47 F HA 0.278 4.805 4.527 0.000 0.000 0.302 47 F C 1.569 177.113 175.800 -0.426 0.000 1.097 47 F CA -0.450 57.316 58.000 -0.391 0.000 1.294 47 F CB 0.104 38.870 39.000 -0.391 0.000 1.027 47 F HN -0.298 nan 8.300 nan 0.000 0.550 48 R N 1.976 122.296 120.500 -0.301 0.000 3.235 48 R HA 0.173 4.513 4.340 0.000 0.000 0.232 48 R C -0.854 174.993 176.300 -0.754 0.000 1.475 48 R CA 0.027 55.866 56.100 -0.436 0.000 1.405 48 R CB -0.615 29.509 30.300 -0.293 0.000 1.266 48 R HN 0.079 nan 8.270 nan 0.000 0.650 49 N N 2.491 120.716 118.700 -0.790 0.000 2.269 49 N HA 0.273 5.013 4.740 0.000 0.000 0.304 49 N C -1.354 173.715 175.510 -0.735 0.000 1.072 49 N CA -0.401 52.163 53.050 -0.809 0.000 0.802 49 N CB 1.503 39.559 38.487 -0.719 0.000 1.348 49 N HN 0.126 nan 8.380 nan 0.000 0.484 50 F N 1.254 121.167 119.950 -0.062 0.000 2.375 50 F HA 0.397 4.924 4.527 0.000 0.000 0.361 50 F C 0.774 176.443 175.800 -0.218 0.000 1.117 50 F CA -0.983 56.942 58.000 -0.125 0.000 1.037 50 F CB 0.603 39.512 39.000 -0.151 0.000 1.192 50 F HN 0.300 nan 8.300 nan 0.000 0.452 51 I N 3.530 123.949 120.570 -0.252 0.000 2.752 51 I HA 0.008 4.178 4.170 0.000 0.000 0.287 51 I C 0.862 176.555 176.117 -0.707 0.000 1.188 51 I CA 0.803 61.603 61.300 -0.834 0.000 1.427 51 I CB 0.672 37.856 38.000 -1.359 0.000 1.365 51 I HN 0.616 nan 8.210 nan 0.000 0.585 52 Q N 4.264 123.584 119.800 -0.800 0.000 2.532 52 Q HA 0.254 4.594 4.340 0.000 0.000 0.247 52 Q C -0.543 175.178 176.000 -0.464 0.000 0.872 52 Q CA 0.373 55.781 55.803 -0.659 0.000 0.963 52 Q CB 0.158 28.428 28.738 -0.779 0.000 1.159 52 Q HN 0.895 nan 8.270 nan 0.000 0.598 53 N N -0.689 117.804 118.700 -0.345 0.000 2.859 53 N HA 0.488 5.228 4.740 0.000 0.000 0.250 53 N C -1.441 174.015 175.510 -0.091 0.000 1.341 53 N CA -0.515 52.466 53.050 -0.114 0.000 0.881 53 N CB 1.045 39.536 38.487 0.006 0.000 1.516 53 N HN -0.096 nan 8.380 nan 0.000 0.503 54 I N 0.351 120.960 120.570 0.065 0.000 2.499 54 I HA 0.455 4.625 4.170 0.000 0.000 0.288 54 I C -0.819 175.329 176.117 0.052 0.000 1.048 54 I CA -0.597 60.714 61.300 0.018 0.000 1.062 54 I CB 2.358 40.386 38.000 0.045 0.000 1.238 54 I HN 0.545 nan 8.210 nan 0.000 0.426 55 T N 5.240 119.797 114.554 0.005 0.000 2.792 55 T HA 0.407 4.757 4.350 0.000 0.000 0.280 55 T C -0.269 174.422 174.700 -0.015 0.000 0.990 55 T CA -0.462 61.643 62.100 0.009 0.000 0.960 55 T CB 1.906 70.779 68.868 0.007 0.000 0.939 55 T HN 0.144 nan 8.240 nan 0.000 0.439 56 V N 3.834 123.748 119.914 -0.001 0.000 2.406 56 V HA 0.432 4.552 4.120 0.000 0.000 0.272 56 V C 0.310 176.406 176.094 0.002 0.000 1.043 56 V CA -0.387 61.909 62.300 -0.007 0.000 0.915 56 V CB 0.990 32.822 31.823 0.015 0.000 0.988 56 V HN 0.869 nan 8.190 nan 0.000 0.466 57 E N 3.138 123.335 120.200 -0.005 0.000 2.260 57 E HA 0.383 4.733 4.350 0.000 0.000 0.266 57 E C -0.075 176.541 176.600 0.026 0.000 0.887 57 E CA -0.397 56.007 56.400 0.007 0.000 0.777 57 E CB 1.601 31.298 29.700 -0.005 0.000 1.205 57 E HN 0.678 nan 8.360 nan 0.000 0.414 58 S N 2.864 118.588 115.700 0.041 0.000 3.581 58 S HA -0.247 4.223 4.470 0.000 0.000 0.354 58 S C 0.987 175.635 174.600 0.080 0.000 1.059 58 S CA 1.142 59.377 58.200 0.060 0.000 1.060 58 S CB -1.642 61.600 63.200 0.071 0.000 0.908 58 S HN 1.218 nan 8.310 nan 0.000 0.475 59 G N -0.006 108.842 108.800 0.080 0.000 2.212 59 G HA2 -0.340 3.620 3.960 0.000 0.000 0.266 59 G HA3 -0.340 3.620 3.960 0.000 0.000 0.266 59 G C -0.118 174.887 174.900 0.175 0.000 0.978 59 G CA 0.307 45.480 45.100 0.121 0.000 0.632 59 G HN 0.645 nan 8.290 nan 0.000 0.537 60 N N 0.087 118.844 118.700 0.094 0.000 2.495 60 N HA 0.590 5.330 4.740 0.000 0.000 0.280 60 N C 0.124 175.576 175.510 -0.096 0.000 1.168 60 N CA -0.270 52.790 53.050 0.017 0.000 0.978 60 N CB 1.071 39.472 38.487 -0.143 0.000 1.191 60 N HN 0.240 nan 8.380 nan 0.000 0.497 61 L N 1.940 123.020 121.223 -0.237 0.000 2.276 61 L HA 0.335 4.675 4.340 0.000 0.000 0.286 61 L C -0.217 176.514 176.870 -0.232 0.000 1.024 61 L CA -0.718 53.951 54.840 -0.284 0.000 0.826 61 L CB 0.527 42.278 42.059 -0.513 0.000 1.211 61 L HN 0.199 nan 8.230 nan 0.000 0.422 62 N N 3.196 121.810 118.700 -0.144 0.000 2.462 62 N HA 0.317 5.057 4.740 0.000 0.000 0.242 62 N C 0.075 175.557 175.510 -0.048 0.000 1.010 62 N CA -0.090 52.912 53.050 -0.080 0.000 0.939 62 N CB 2.100 40.565 38.487 -0.037 0.000 1.127 62 N HN 0.720 nan 8.380 nan 0.000 0.509 63 G N 0.903 109.687 108.800 -0.026 0.000 2.371 63 G HA2 0.495 4.455 3.960 0.000 0.000 0.326 63 G HA3 0.495 4.455 3.960 0.000 0.000 0.326 63 G C -1.224 173.651 174.900 -0.042 0.000 1.127 63 G CA -0.345 44.673 45.100 -0.137 0.000 0.885 63 G HN 0.372 nan 8.290 nan 0.000 0.477 64 F N 3.028 122.701 119.950 -0.461 0.000 2.427 64 F HA 0.785 5.312 4.527 0.000 0.000 0.348 64 F C -1.610 173.819 175.800 -0.618 0.000 1.125 64 F CA -2.536 55.174 58.000 -0.483 0.000 0.989 64 F CB 0.837 39.622 39.000 -0.359 0.000 1.165 64 F HN 0.279 nan 8.300 nan 0.000 0.442 65 F N 4.984 124.500 119.950 -0.723 0.000 2.618 65 F HA 0.711 5.238 4.527 0.000 0.000 0.332 65 F C -0.821 174.558 175.800 -0.703 0.000 1.061 65 F CA -1.106 56.471 58.000 -0.705 0.000 0.974 65 F CB 1.648 40.359 39.000 -0.481 0.000 1.310 65 F HN 0.228 nan 8.300 nan 0.000 0.491 66 L N 0.635 121.721 121.223 -0.228 0.000 2.362 66 L HA 0.718 5.058 4.340 0.000 0.000 0.271 66 L C -0.848 176.023 176.870 0.003 0.000 1.002 66 L CA -0.491 54.288 54.840 -0.101 0.000 0.818 66 L CB 2.458 44.497 42.059 -0.032 0.000 1.298 66 L HN 0.618 nan 8.230 nan 0.000 0.420 67 T N 1.157 115.710 114.554 -0.002 0.000 2.893 67 T HA 0.383 4.733 4.350 0.000 0.000 0.293 67 T C -0.631 174.103 174.700 0.058 0.000 1.027 67 T CA -0.673 61.401 62.100 -0.044 0.000 0.988 67 T CB 2.251 71.049 68.868 -0.116 0.000 1.043 67 T HN 0.447 nan 8.240 nan 0.000 0.461 68 R N 1.951 122.508 120.500 0.095 0.000 2.221 68 R HA 0.529 4.869 4.340 0.000 0.000 0.327 68 R C -0.972 175.353 176.300 0.041 0.000 1.033 68 R CA -0.567 55.593 56.100 0.100 0.000 0.887 68 R CB 0.325 30.717 30.300 0.152 0.000 1.057 68 R HN 0.356 nan 8.270 nan 0.000 0.455 69 K N 3.909 124.329 120.400 0.034 0.000 2.637 69 K HA 0.200 4.520 4.320 0.000 0.000 0.248 69 K C -1.171 175.443 176.600 0.022 0.000 0.971 69 K CA -0.486 55.813 56.287 0.020 0.000 0.858 69 K CB 0.745 33.254 32.500 0.014 0.000 1.170 69 K HN 0.704 nan 8.250 nan 0.000 0.443 70 N N 3.425 122.137 118.700 0.019 0.000 2.727 70 N HA -0.192 4.548 4.740 0.000 0.000 0.251 70 N C 0.326 175.848 175.510 0.020 0.000 1.040 70 N CA 1.414 54.474 53.050 0.018 0.000 0.712 70 N CB -1.260 37.237 38.487 0.016 0.000 0.912 70 N HN 1.135 nan 8.380 nan 0.000 0.545 71 G N -0.926 107.887 108.800 0.023 0.000 2.187 71 G HA2 -0.338 3.622 3.960 0.000 0.000 0.261 71 G HA3 -0.338 3.622 3.960 0.000 0.000 0.261 71 G C -0.172 174.742 174.900 0.023 0.000 1.000 71 G CA 0.727 45.840 45.100 0.022 0.000 0.718 71 G HN 0.521 nan 8.290 nan 0.000 0.519 72 Q N -1.122 118.695 119.800 0.029 0.000 2.356 72 Q HA 0.461 4.801 4.340 0.000 0.000 0.270 72 Q C -0.381 175.644 176.000 0.043 0.000 1.058 72 Q CA -0.533 55.289 55.803 0.032 0.000 0.802 72 Q CB 1.931 30.687 28.738 0.030 0.000 1.303 72 Q HN 0.255 nan 8.270 nan 0.000 0.444 73 c N 4.276 122.903 118.600 0.045 0.000 2.252 73 c HA 0.419 4.989 4.570 0.000 0.000 0.342 73 c C 0.943 175.069 174.090 0.060 0.000 1.110 73 c CA -0.733 55.630 56.329 0.057 0.000 1.581 73 c CB -1.843 40.695 42.510 0.046 0.000 2.087 73 c HN 0.593 nan 8.230 nan 0.000 0.500 74 I N 1.940 122.544 120.570 0.057 0.000 2.428 74 I HA 0.523 4.693 4.170 0.000 0.000 0.296 74 I C -2.690 173.468 176.117 0.069 0.000 0.985 74 I CA -2.304 59.036 61.300 0.067 0.000 1.260 74 I CB 0.786 38.819 38.000 0.055 0.000 1.389 74 I HN 0.212 nan 8.210 nan 0.000 0.484 75 P HA 0.263 nan 4.420 nan 0.000 0.271 75 P C -1.091 176.256 177.300 0.078 0.000 1.218 75 P CA -0.214 62.987 63.100 0.168 0.000 0.780 75 P CB 0.808 32.713 31.700 0.342 0.000 0.901 76 L N 4.312 125.503 121.223 -0.054 0.000 2.441 76 L HA 0.451 4.791 4.340 0.000 0.000 0.270 76 L C -1.875 174.958 176.870 -0.061 0.000 0.973 76 L CA -0.559 54.263 54.840 -0.030 0.000 0.842 76 L CB 0.708 42.692 42.059 -0.124 0.000 1.239 76 L HN 0.234 nan 8.230 nan 0.000 0.406 77 Y N 5.619 126.024 120.300 0.174 0.000 2.331 77 Y HA 0.744 5.294 4.550 0.000 0.000 0.338 77 Y C -0.374 175.586 175.900 0.099 0.000 0.992 77 Y CA -0.479 57.725 58.100 0.173 0.000 1.121 77 Y CB 1.593 40.117 38.460 0.106 0.000 1.184 77 Y HN 0.449 nan 8.280 nan 0.000 0.469 78 L N 2.185 123.544 121.223 0.226 0.000 2.376 78 L HA 0.716 5.056 4.340 0.000 0.000 0.258 78 L C -0.657 176.255 176.870 0.071 0.000 1.013 78 L CA -0.811 54.099 54.840 0.117 0.000 0.822 78 L CB 2.802 44.853 42.059 -0.012 0.000 1.388 78 L HN 0.469 nan 8.230 nan 0.000 0.413 79 T N 1.228 115.781 114.554 -0.000 0.000 2.841 79 T HA 0.623 4.973 4.350 0.000 0.000 0.285 79 T C -0.535 174.005 174.700 -0.266 0.000 0.991 79 T CA -0.479 61.486 62.100 -0.224 0.000 0.966 79 T CB 1.713 70.313 68.868 -0.447 0.000 0.962 79 T HN 0.606 nan 8.240 nan 0.000 0.438 80 A N 3.662 126.320 122.820 -0.271 0.000 2.253 80 A HA 0.743 5.063 4.320 0.000 0.000 0.316 80 A C -0.547 176.982 177.584 -0.091 0.000 1.327 80 A CA -0.541 51.439 52.037 -0.096 0.000 0.917 80 A CB -0.198 18.689 19.000 -0.190 0.000 1.162 80 A HN 0.720 nan 8.150 nan 0.000 0.535 81 F N 2.082 122.151 119.950 0.198 0.000 2.399 81 F HA 0.334 4.861 4.527 0.000 0.000 0.342 81 F C 1.258 177.238 175.800 0.300 0.000 1.106 81 F CA -0.239 57.890 58.000 0.215 0.000 1.196 81 F CB 1.188 40.268 39.000 0.132 0.000 1.163 81 F HN 0.643 nan 8.300 nan 0.000 0.547 82 K N 0.367 121.016 120.400 0.415 0.000 2.276 82 K HA 0.461 4.781 4.320 0.000 0.000 0.259 82 K C -0.035 176.595 176.600 0.050 0.000 1.001 82 K CA -0.511 55.866 56.287 0.149 0.000 0.927 82 K CB 0.644 33.211 32.500 0.111 0.000 0.969 82 K HN 0.749 nan 8.250 nan 0.000 0.490 83 T N -1.853 112.634 114.554 -0.111 0.000 2.807 83 T HA 0.205 4.555 4.350 0.000 0.000 0.277 83 T C 0.745 175.403 174.700 -0.070 0.000 1.006 83 T CA -0.875 61.186 62.100 -0.065 0.000 1.006 83 T CB 1.228 70.040 68.868 -0.094 0.000 1.274 83 T HN 0.655 nan 8.240 nan 0.000 0.569 84 E N 0.317 120.492 120.200 -0.041 0.000 2.338 84 E HA -0.010 4.340 4.350 0.000 0.000 0.197 84 E C 0.110 176.686 176.600 -0.040 0.000 1.007 84 E CA 0.651 57.035 56.400 -0.028 0.000 0.849 84 E CB 0.147 29.841 29.700 -0.011 0.000 0.774 84 E HN 0.456 nan 8.360 nan 0.000 0.506 85 E N 0.584 120.743 120.200 -0.067 0.000 2.175 85 E HA 0.378 4.728 4.350 0.000 0.000 0.278 85 E C -0.507 176.018 176.600 -0.127 0.000 0.969 85 E CA -0.420 55.942 56.400 -0.062 0.000 0.796 85 E CB 1.644 31.329 29.700 -0.026 0.000 1.104 85 E HN 0.066 nan 8.360 nan 0.000 0.395 86 A N 3.318 126.092 122.820 -0.077 0.000 2.466 86 A HA 0.090 4.410 4.320 0.000 0.000 0.238 86 A C 1.145 178.666 177.584 -0.105 0.000 1.074 86 A CA 0.744 52.726 52.037 -0.091 0.000 0.774 86 A CB -0.054 18.941 19.000 -0.009 0.000 1.015 86 A HN 0.900 nan 8.150 nan 0.000 0.498 87 R N -0.737 119.684 120.500 -0.132 0.000 4.010 87 R HA -0.244 4.096 4.340 0.000 0.000 0.409 87 R C -0.065 176.146 176.300 -0.148 0.000 1.120 87 R CA 2.036 58.158 56.100 0.037 0.000 1.244 87 R CB -2.024 28.413 30.300 0.229 0.000 1.799 87 R HN 0.812 nan 8.270 nan 0.000 0.559 88 Q N 0.289 119.768 119.800 -0.535 0.000 2.316 88 Q HA 0.658 4.998 4.340 0.000 0.000 0.264 88 Q C -1.287 174.220 176.000 -0.823 0.000 0.987 88 Q CA -0.757 54.694 55.803 -0.586 0.000 0.852 88 Q CB 0.919 29.382 28.738 -0.458 0.000 1.287 88 Q HN 0.181 nan 8.270 nan 0.000 0.448 89 F N 1.244 121.098 119.950 -0.160 0.000 2.620 89 F HA 0.487 5.014 4.527 0.000 0.000 0.320 89 F C -0.558 175.228 175.800 -0.023 0.000 1.069 89 F CA -1.001 56.972 58.000 -0.044 0.000 0.953 89 F CB 1.631 40.620 39.000 -0.019 0.000 1.322 89 F HN 0.362 nan 8.300 nan 0.000 0.479 90 K N 1.303 121.876 120.400 0.288 0.000 2.292 90 K HA 0.819 5.139 4.320 0.000 0.000 0.257 90 K C -1.925 174.873 176.600 0.330 0.000 0.940 90 K CA -0.854 55.587 56.287 0.256 0.000 0.811 90 K CB 2.672 35.301 32.500 0.216 0.000 1.120 90 K HN 0.561 nan 8.250 nan 0.000 0.428 91 L N 2.034 123.439 121.223 0.303 0.000 2.436 91 L HA 0.411 4.751 4.340 0.000 0.000 0.268 91 L C -1.689 175.384 176.870 0.338 0.000 0.974 91 L CA -0.454 54.585 54.840 0.333 0.000 0.826 91 L CB 2.056 44.312 42.059 0.327 0.000 1.291 91 L HN 0.840 nan 8.230 nan 0.000 0.406 92 N N 3.977 122.870 118.700 0.322 0.000 2.462 92 N HA 0.415 5.155 4.740 0.000 0.000 0.242 92 N C -1.965 173.741 175.510 0.327 0.000 1.010 92 N CA 0.107 53.324 53.050 0.278 0.000 0.939 92 N CB 0.250 38.866 38.487 0.215 0.000 1.127 92 N HN 0.583 nan 8.380 nan 0.000 0.509 93 Y N 4.252 124.645 120.300 0.156 0.000 2.357 93 Y HA 0.198 4.748 4.550 0.000 0.000 0.319 93 Y C -1.174 174.822 175.900 0.160 0.000 1.225 93 Y CA -0.970 57.179 58.100 0.081 0.000 1.095 93 Y CB 0.103 38.543 38.460 -0.033 0.000 1.302 93 Y HN 0.496 nan 8.280 nan 0.000 0.429 94 Y N 4.817 124.737 120.300 -0.634 0.000 3.108 94 Y HA -0.028 4.522 4.550 0.000 0.000 0.208 94 Y C 0.593 176.570 175.900 0.129 0.000 1.245 94 Y CA 2.453 60.322 58.100 -0.386 0.000 1.171 94 Y CB -0.933 37.142 38.460 -0.641 0.000 1.331 94 Y HN 1.631 nan 8.280 nan 0.000 0.534 95 G N -0.499 108.362 108.800 0.101 0.000 2.464 95 G HA2 0.126 4.086 3.960 0.000 0.000 0.216 95 G HA3 0.126 4.086 3.960 0.000 0.000 0.216 95 G C -0.148 174.883 174.900 0.219 0.000 1.186 95 G CA -0.013 45.175 45.100 0.146 0.000 1.010 95 G HN 1.416 nan 8.290 nan 0.000 0.585 96 T N -0.972 113.760 114.554 0.297 0.000 2.932 96 T HA 0.749 5.099 4.350 0.000 0.000 0.289 96 T C -0.590 174.354 174.700 0.408 0.000 1.039 96 T CA -0.541 61.770 62.100 0.350 0.000 1.024 96 T CB 2.108 71.184 68.868 0.346 0.000 1.090 96 T HN 0.910 nan 8.240 nan 0.000 0.496 97 N N 1.555 120.484 118.700 0.380 0.000 2.287 97 N HA 0.294 5.034 4.740 0.000 0.000 0.289 97 N C -1.864 173.818 175.510 0.286 0.000 1.066 97 N CA -0.655 52.581 53.050 0.309 0.000 0.841 97 N CB 2.482 41.244 38.487 0.458 0.000 1.599 97 N HN 0.660 nan 8.380 nan 0.000 0.476 98 D N 1.454 122.013 120.400 0.265 0.000 2.280 98 D HA 0.316 4.956 4.640 0.000 0.000 0.236 98 D C -0.481 175.887 176.300 0.114 0.000 1.082 98 D CA -0.133 54.009 54.000 0.237 0.000 0.834 98 D CB 2.329 43.381 40.800 0.419 0.000 1.100 98 D HN 0.074 nan 8.370 nan 0.000 0.486 99 V N 3.762 123.621 119.914 -0.092 0.000 2.417 99 V HA 0.331 4.451 4.120 0.000 0.000 0.291 99 V C -0.796 175.232 176.094 -0.111 0.000 1.024 99 V CA -0.706 61.466 62.300 -0.214 0.000 0.861 99 V CB 0.964 32.573 31.823 -0.357 0.000 0.985 99 V HN 0.369 nan 8.190 nan 0.000 0.436 100 Y N 3.677 124.044 120.300 0.111 0.000 2.364 100 Y HA 0.543 5.093 4.550 0.000 0.000 0.340 100 Y C -0.445 175.548 175.900 0.156 0.000 0.975 100 Y CA -0.732 57.476 58.100 0.179 0.000 1.089 100 Y CB 1.743 40.288 38.460 0.141 0.000 1.192 100 Y HN 0.674 nan 8.280 nan 0.000 0.454 101 Y N 2.887 123.285 120.300 0.164 0.000 2.342 101 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 101 Y C -0.811 175.006 175.900 -0.137 0.000 1.067 101 Y CA -0.906 57.065 58.100 -0.215 0.000 1.128 101 Y CB 1.051 39.412 38.460 -0.164 0.000 1.200 101 Y HN 0.672 nan 8.280 nan 0.000 0.464 102 E N 3.010 122.573 120.200 -1.062 0.000 2.366 102 E HA 0.556 4.906 4.350 0.000 0.000 0.278 102 E C -1.672 174.369 176.600 -0.931 0.000 0.923 102 E CA -1.110 54.805 56.400 -0.809 0.000 0.761 102 E CB 2.207 31.730 29.700 -0.296 0.000 1.231 102 E HN 0.463 nan 8.360 nan 0.000 0.443 103 S N 0.293 115.593 115.700 -0.665 0.000 2.596 103 S HA 0.089 4.559 4.470 0.000 0.000 0.305 103 S C -0.066 174.332 174.600 -0.338 0.000 1.086 103 S CA -0.109 57.720 58.200 -0.619 0.000 0.909 103 S CB 0.806 63.509 63.200 -0.830 0.000 1.106 103 S HN 0.578 nan 8.310 nan 0.000 0.450 104 S N 3.558 119.167 115.700 -0.152 0.000 2.501 104 S HA 0.302 4.772 4.470 0.000 0.000 0.220 104 S C 0.424 175.008 174.600 -0.026 0.000 0.997 104 S CA 0.085 58.279 58.200 -0.010 0.000 0.919 104 S CB -0.237 63.035 63.200 0.121 0.000 0.778 104 S HN 0.606 nan 8.310 nan 0.000 0.523 105 K N 1.924 122.227 120.400 -0.161 0.000 2.827 105 K HA 0.288 4.608 4.320 0.000 0.000 0.186 105 K C -2.451 174.038 176.600 -0.184 0.000 1.093 105 K CA -1.858 54.388 56.287 -0.069 0.000 0.993 105 K CB 1.853 34.434 32.500 0.134 0.000 1.199 105 K HN 0.050 nan 8.250 nan 0.000 0.598 106 P HA -0.247 nan 4.420 nan 0.000 0.218 106 P C 0.457 177.870 177.300 0.189 0.000 1.146 106 P CA 1.404 64.533 63.100 0.048 0.000 0.813 106 P CB 0.267 32.036 31.700 0.115 0.000 0.778 107 N N -0.799 117.979 118.700 0.131 0.000 2.373 107 N HA -0.016 4.724 4.740 0.000 0.000 0.181 107 N C 1.555 177.152 175.510 0.145 0.000 1.082 107 N CA 0.075 53.202 53.050 0.129 0.000 0.885 107 N CB 0.309 38.837 38.487 0.068 0.000 0.977 107 N HN 0.144 nan 8.380 nan 0.000 0.462 108 E N -0.942 119.374 120.200 0.194 0.000 2.206 108 E HA 0.021 4.371 4.350 0.000 0.000 0.195 108 E C -0.564 176.311 176.600 0.459 0.000 0.935 108 E CA 0.403 56.959 56.400 0.261 0.000 0.875 108 E CB 0.523 30.378 29.700 0.259 0.000 0.841 108 E HN 0.331 nan 8.360 nan 0.000 0.477 109 Y N -1.424 119.087 120.300 0.352 0.000 2.670 109 Y HA 0.729 5.279 4.550 0.000 0.000 0.334 109 Y C -1.702 174.305 175.900 0.178 0.000 1.185 109 Y CA -1.580 56.726 58.100 0.344 0.000 1.053 109 Y CB 1.071 39.617 38.460 0.144 0.000 1.298 109 Y HN -0.174 nan 8.280 nan 0.000 0.459 110 A N 2.460 125.314 122.820 0.058 0.000 2.422 110 A HA 0.680 5.000 4.320 0.000 0.000 0.302 110 A C -1.666 175.792 177.584 -0.209 0.000 1.041 110 A CA -0.991 50.896 52.037 -0.249 0.000 0.708 110 A CB 1.764 20.449 19.000 -0.526 0.000 1.257 110 A HN 0.769 nan 8.150 nan 0.000 0.414 111 K N 2.159 122.351 120.400 -0.347 0.000 2.323 111 K HA 0.676 4.996 4.320 0.000 0.000 0.259 111 K C -2.014 174.314 176.600 -0.453 0.000 0.947 111 K CA -0.337 55.803 56.287 -0.245 0.000 0.819 111 K CB 0.777 33.284 32.500 0.012 0.000 1.109 111 K HN 0.502 nan 8.250 nan 0.000 0.429 112 F N 4.984 124.834 119.950 -0.166 0.000 2.477 112 F HA 0.422 4.949 4.527 0.000 0.000 0.335 112 F C -0.209 175.602 175.800 0.018 0.000 1.130 112 F CA -0.946 57.010 58.000 -0.074 0.000 0.948 112 F CB 1.321 40.262 39.000 -0.098 0.000 1.154 112 F HN 0.251 nan 8.300 nan 0.000 0.439 113 I N 4.492 125.147 120.570 0.141 0.000 2.339 113 I HA 0.280 4.450 4.170 0.000 0.000 0.290 113 I C -0.648 175.406 176.117 -0.105 0.000 0.994 113 I CA -0.828 60.480 61.300 0.012 0.000 1.191 113 I CB 0.841 38.778 38.000 -0.104 0.000 1.343 113 I HN 0.392 nan 8.210 nan 0.000 0.458 114 F N 5.892 125.708 119.950 -0.224 0.000 2.427 114 F HA 0.365 4.892 4.527 0.000 0.000 0.346 114 F C -0.311 175.253 175.800 -0.392 0.000 1.120 114 F CA -0.585 57.303 58.000 -0.187 0.000 1.033 114 F CB 1.183 40.090 39.000 -0.154 0.000 1.126 114 F HN 0.256 nan 8.300 nan 0.000 0.462 115 Y N 3.101 123.452 120.300 0.085 0.000 2.491 115 Y HA 0.175 4.725 4.550 0.000 0.000 0.334 115 Y C 0.273 175.935 175.900 -0.396 0.000 0.969 115 Y CA -0.975 57.059 58.100 -0.111 0.000 1.241 115 Y CB 0.541 38.988 38.460 -0.022 0.000 1.105 115 Y HN 0.488 nan 8.280 nan 0.000 0.503 116 N N 3.144 121.728 118.700 -0.193 0.000 2.455 116 N HA 0.160 4.900 4.740 0.000 0.000 0.280 116 N C -1.769 173.614 175.510 -0.212 0.000 1.055 116 N CA -0.313 52.666 53.050 -0.118 0.000 0.961 116 N CB 0.691 39.242 38.487 0.106 0.000 1.121 116 N HN 0.406 nan 8.380 nan 0.000 0.476 117 Y N 2.075 122.540 120.300 0.274 0.000 2.402 117 Y HA 0.259 4.809 4.550 0.000 0.000 0.332 117 Y C -0.337 175.674 175.900 0.186 0.000 0.960 117 Y CA -0.852 57.366 58.100 0.197 0.000 1.228 117 Y CB 0.563 39.112 38.460 0.148 0.000 1.120 117 Y HN 0.557 nan 8.280 nan 0.000 0.491 118 H N 3.030 122.191 119.070 0.153 0.000 2.727 118 H HA 0.332 4.888 4.556 0.000 0.000 0.330 118 H C -0.596 174.726 175.328 -0.011 0.000 0.986 118 H CA -0.942 55.094 56.048 -0.019 0.000 1.251 118 H CB 0.791 30.465 29.762 -0.147 0.000 1.493 118 H HN 0.623 nan 8.280 nan 0.000 0.515 119 D N 4.309 124.477 120.400 -0.388 0.000 2.701 119 D HA -0.187 4.453 4.640 0.000 0.000 0.235 119 D C 1.195 177.460 176.300 -0.059 0.000 1.155 119 D CA 1.776 55.630 54.000 -0.243 0.000 0.649 119 D CB -1.318 39.324 40.800 -0.264 0.000 1.050 119 D HN 1.129 nan 8.370 nan 0.000 0.425 120 G N -0.437 108.361 108.800 -0.003 0.000 2.184 120 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 120 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 120 G C 0.325 175.281 174.900 0.094 0.000 0.975 120 G CA 0.880 46.005 45.100 0.040 0.000 0.642 120 G HN 0.647 nan 8.290 nan 0.000 0.536 121 K N 0.215 120.693 120.400 0.130 0.000 2.164 121 K HA 0.656 4.976 4.320 0.000 0.000 0.258 121 K C -0.134 176.602 176.600 0.226 0.000 0.951 121 K CA -0.739 55.644 56.287 0.160 0.000 0.844 121 K CB 1.753 34.342 32.500 0.147 0.000 1.099 121 K HN 0.025 nan 8.250 nan 0.000 0.435 122 V N 3.878 123.923 119.914 0.219 0.000 2.472 122 V HA 0.402 4.522 4.120 0.000 0.000 0.290 122 V C -0.276 175.914 176.094 0.159 0.000 1.037 122 V CA -0.873 61.566 62.300 0.231 0.000 0.908 122 V CB 1.467 33.459 31.823 0.281 0.000 0.985 122 V HN 0.814 nan 8.190 nan 0.000 0.454 123 N N 1.526 120.286 118.700 0.101 0.000 2.357 123 N HA 0.600 5.340 4.740 0.000 0.000 0.284 123 N C -1.594 173.903 175.510 -0.021 0.000 1.236 123 N CA -0.352 52.723 53.050 0.042 0.000 0.774 123 N CB 2.796 41.281 38.487 -0.003 0.000 1.534 123 N HN 0.457 nan 8.380 nan 0.000 0.478 124 V N 1.517 121.386 119.914 -0.074 0.000 2.495 124 V HA 0.609 4.729 4.120 0.000 0.000 0.298 124 V C -1.080 174.849 176.094 -0.275 0.000 1.031 124 V CA -0.383 61.819 62.300 -0.163 0.000 0.871 124 V CB 1.573 33.353 31.823 -0.072 0.000 0.988 124 V HN 0.331 nan 8.190 nan 0.000 0.432 125 V N 6.480 126.195 119.914 -0.332 0.000 2.483 125 V HA 0.809 4.929 4.120 0.000 0.000 0.297 125 V C 0.186 176.176 176.094 -0.173 0.000 1.027 125 V CA -0.245 61.828 62.300 -0.378 0.000 0.855 125 V CB 1.513 32.882 31.823 -0.757 0.000 0.995 125 V HN 1.108 nan 8.190 nan 0.000 0.424 126 A N 4.825 127.553 122.820 -0.152 0.000 2.317 126 A HA 0.773 5.093 4.320 0.000 0.000 0.327 126 A C -0.305 177.369 177.584 0.149 0.000 1.178 126 A CA -0.685 51.370 52.037 0.029 0.000 0.817 126 A CB 0.690 19.646 19.000 -0.073 0.000 1.189 126 A HN 0.803 nan 8.150 nan 0.000 0.489 127 N N 1.400 120.188 118.700 0.147 0.000 2.314 127 N HA 0.461 5.201 4.740 0.000 0.000 0.294 127 N C -1.840 173.463 175.510 -0.345 0.000 1.029 127 N CA -0.509 52.498 53.050 -0.073 0.000 0.845 127 N CB 2.383 40.767 38.487 -0.170 0.000 1.321 127 N HN 0.497 nan 8.380 nan 0.000 0.481 128 L N 3.410 124.330 121.223 -0.506 0.000 2.319 128 L HA 0.578 4.918 4.340 0.000 0.000 0.281 128 L C -1.584 175.255 176.870 -0.052 0.000 1.005 128 L CA -0.386 54.094 54.840 -0.599 0.000 0.828 128 L CB 0.318 41.653 42.059 -1.206 0.000 1.227 128 L HN 0.296 nan 8.230 nan 0.000 0.415 129 F N 2.864 122.802 119.950 -0.021 0.000 2.458 129 F HA 0.854 5.381 4.527 0.000 0.000 0.330 129 F C 0.896 176.879 175.800 0.304 0.000 1.082 129 F CA -1.290 56.772 58.000 0.103 0.000 0.995 129 F CB 1.823 40.798 39.000 -0.041 0.000 1.170 129 F HN 0.535 nan 8.300 nan 0.000 0.478 130 G N 1.496 110.677 108.800 0.635 0.000 2.569 130 G HA2 0.424 4.384 3.960 0.000 0.000 0.300 130 G HA3 0.424 4.384 3.960 0.000 0.000 0.300 130 G C 0.343 175.588 174.900 0.575 0.000 1.269 130 G CA -0.659 44.781 45.100 0.568 0.000 0.959 130 G HN 0.382 nan 8.290 nan 0.000 0.478 131 R N -0.760 119.932 120.500 0.320 0.000 2.189 131 R HA 0.041 4.381 4.340 0.000 0.000 0.218 131 R C 1.441 177.887 176.300 0.244 0.000 1.074 131 R CA 1.213 57.368 56.100 0.092 0.000 0.991 131 R CB -0.521 29.757 30.300 -0.037 0.000 0.883 131 R HN 0.720 nan 8.270 nan 0.000 0.457 132 T N -4.207 110.425 114.554 0.131 0.000 2.858 132 T HA 0.388 4.738 4.350 0.000 0.000 0.285 132 T C -2.347 172.140 174.700 -0.354 0.000 1.052 132 T CA -1.956 60.063 62.100 -0.136 0.000 1.009 132 T CB 2.491 71.305 68.868 -0.090 0.000 1.241 132 T HN -0.292 nan 8.240 nan 0.000 0.542 133 P HA 0.040 nan 4.420 nan 0.000 0.223 133 P C 0.155 177.414 177.300 -0.068 0.000 1.144 133 P CA 1.034 63.932 63.100 -0.336 0.000 0.783 133 P CB 0.091 31.625 31.700 -0.278 0.000 0.771 134 N N -1.611 117.059 118.700 -0.049 0.000 2.571 134 N HA 0.495 5.235 4.740 0.000 0.000 0.273 134 N C -1.359 174.165 175.510 0.025 0.000 1.340 134 N CA -0.664 52.386 53.050 0.001 0.000 0.789 134 N CB 1.172 39.652 38.487 -0.011 0.000 1.514 134 N HN -0.237 nan 8.380 nan 0.000 0.499 135 L N 0.147 121.383 121.223 0.022 0.000 2.359 135 L HA 0.471 4.811 4.340 0.000 0.000 0.256 135 L C 0.302 177.175 176.870 0.006 0.000 1.026 135 L CA -0.990 53.866 54.840 0.026 0.000 0.828 135 L CB 1.921 43.987 42.059 0.011 0.000 1.406 135 L HN 0.707 nan 8.230 nan 0.000 0.413 136 S N -0.406 115.299 115.700 0.009 0.000 2.563 136 S HA 0.003 4.473 4.470 0.000 0.000 0.284 136 S C 0.625 175.220 174.600 -0.008 0.000 1.331 136 S CA 0.031 58.233 58.200 0.004 0.000 1.047 136 S CB 0.273 63.479 63.200 0.011 0.000 0.859 136 S HN 0.737 nan 8.310 nan 0.000 0.514 137 N N 1.352 120.051 118.700 -0.000 0.000 2.205 137 N HA -0.162 4.578 4.740 0.000 0.000 0.186 137 N C 1.852 177.361 175.510 -0.001 0.000 1.015 137 N CA 1.323 54.375 53.050 0.002 0.000 0.862 137 N CB -0.173 38.318 38.487 0.008 0.000 0.986 137 N HN 0.886 nan 8.380 nan 0.000 0.429 138 E N 1.180 121.378 120.200 -0.003 0.000 2.031 138 E HA -0.185 4.165 4.350 0.000 0.000 0.193 138 E C 1.886 178.469 176.600 -0.028 0.000 0.994 138 E CA 0.992 57.389 56.400 -0.005 0.000 0.800 138 E CB 0.005 29.706 29.700 0.002 0.000 0.752 138 E HN 0.348 nan 8.360 nan 0.000 0.447 139 I N 0.827 121.358 120.570 -0.065 0.000 2.179 139 I HA -0.279 3.891 4.170 0.000 0.000 0.242 139 I C 2.526 178.571 176.117 -0.120 0.000 1.088 139 I CA 1.219 62.419 61.300 -0.167 0.000 1.357 139 I CB -0.211 37.626 38.000 -0.271 0.000 1.051 139 I HN 0.070 nan 8.210 nan 0.000 0.409 140 K N 0.709 121.071 120.400 -0.064 0.000 2.097 140 K HA -0.220 4.100 4.320 0.000 0.000 0.206 140 K C 2.169 178.817 176.600 0.079 0.000 1.049 140 K CA 1.178 57.465 56.287 0.001 0.000 0.933 140 K CB -0.176 32.324 32.500 -0.001 0.000 0.717 140 K HN 0.231 nan 8.250 nan 0.000 0.442 141 K N 1.554 121.980 120.400 0.043 0.000 2.026 141 K HA -0.197 4.123 4.320 0.000 0.000 0.208 141 K C 2.272 178.907 176.600 0.058 0.000 1.048 141 K CA 1.334 57.651 56.287 0.050 0.000 0.929 141 K CB -0.022 32.496 32.500 0.028 0.000 0.713 141 K HN -0.015 nan 8.250 nan 0.000 0.439 142 R N -0.327 120.199 120.500 0.043 0.000 2.081 142 R HA -0.159 4.181 4.340 0.000 0.000 0.235 142 R C 2.273 178.619 176.300 0.077 0.000 1.131 142 R CA 1.613 57.737 56.100 0.040 0.000 0.960 142 R CB -0.414 29.894 30.300 0.013 0.000 0.856 142 R HN 0.264 nan 8.270 nan 0.000 0.436 143 F N 1.799 121.711 119.950 -0.064 0.000 2.102 143 F HA -0.169 4.358 4.527 0.000 0.000 0.298 143 F C 1.847 177.659 175.800 0.021 0.000 1.105 143 F CA 1.977 59.949 58.000 -0.048 0.000 1.239 143 F CB -0.122 38.818 39.000 -0.101 0.000 0.991 143 F HN 0.088 nan 8.300 nan 0.000 0.474 144 E N -0.062 120.216 120.200 0.130 0.000 2.077 144 E HA -0.210 4.140 4.350 0.000 0.000 0.193 144 E C 2.112 178.750 176.600 0.062 0.000 0.989 144 E CA 1.586 58.027 56.400 0.069 0.000 0.800 144 E CB -0.218 29.562 29.700 0.134 0.000 0.746 144 E HN 0.585 nan 8.360 nan 0.000 0.452 145 E N 0.665 120.892 120.200 0.045 0.000 2.106 145 E HA -0.170 4.180 4.350 0.000 0.000 0.192 145 E C 1.595 178.201 176.600 0.009 0.000 0.984 145 E CA 0.885 57.304 56.400 0.031 0.000 0.806 145 E CB 0.016 29.730 29.700 0.022 0.000 0.750 145 E HN 0.222 nan 8.360 nan 0.000 0.458 146 D N 0.350 120.742 120.400 -0.013 0.000 2.144 146 D HA -0.147 4.493 4.640 0.000 0.000 0.199 146 D C 1.616 177.908 176.300 -0.014 0.000 0.984 146 D CA 0.721 54.703 54.000 -0.029 0.000 0.834 146 D CB -0.218 40.554 40.800 -0.048 0.000 0.955 146 D HN 0.089 nan 8.370 nan 0.000 0.465 147 F N 1.042 120.870 119.950 -0.204 0.000 2.084 147 F HA -0.074 4.453 4.527 0.000 0.000 0.296 147 F C 2.352 178.185 175.800 0.055 0.000 1.111 147 F CA 1.202 59.116 58.000 -0.143 0.000 1.224 147 F CB -0.291 38.521 39.000 -0.313 0.000 0.991 147 F HN -0.182 nan 8.300 nan 0.000 0.471 148 M N 0.162 119.766 119.600 0.007 0.000 2.213 148 M HA -0.207 4.273 4.480 0.000 0.000 0.263 148 M C 1.517 177.745 176.300 -0.120 0.000 1.062 148 M CA 1.165 56.426 55.300 -0.065 0.000 1.105 148 M CB -0.574 32.047 32.600 0.036 0.000 1.385 148 M HN 0.115 nan 8.290 nan 0.000 0.417 149 N N 0.527 119.176 118.700 -0.085 0.000 2.443 149 N HA -0.084 4.656 4.740 0.000 0.000 0.184 149 N C 1.226 176.653 175.510 -0.139 0.000 1.037 149 N CA 0.949 53.944 53.050 -0.091 0.000 0.896 149 N CB -0.217 38.236 38.487 -0.055 0.000 0.959 149 N HN 0.393 nan 8.380 nan 0.000 0.442 150 R N -0.494 119.899 120.500 -0.179 0.000 2.310 150 R HA 0.146 4.486 4.340 0.000 0.000 0.202 150 R C 0.632 176.631 176.300 -0.502 0.000 0.933 150 R CA 0.448 56.408 56.100 -0.234 0.000 1.054 150 R CB 0.337 30.582 30.300 -0.091 0.000 0.985 150 R HN 0.165 nan 8.270 nan 0.000 0.489 151 G N 0.164 108.656 108.800 -0.513 0.000 2.151 151 G HA2 -0.215 3.745 3.960 0.000 0.000 0.156 151 G HA3 -0.215 3.745 3.960 0.000 0.000 0.156 151 G C -0.224 174.191 174.900 -0.808 0.000 1.017 151 G CA -0.730 44.005 45.100 -0.607 0.000 0.686 151 G HN 0.157 nan 8.290 nan 0.000 0.503 152 F N 0.537 120.271 119.950 -0.359 0.000 2.507 152 F HA 0.710 5.237 4.527 0.000 0.000 0.327 152 F C 1.054 176.750 175.800 -0.173 0.000 1.068 152 F CA -1.244 56.541 58.000 -0.358 0.000 0.965 152 F CB 1.242 39.730 39.000 -0.854 0.000 1.192 152 F HN 0.237 nan 8.300 nan 0.000 0.476 153 R N 1.258 121.856 120.500 0.164 0.000 2.582 153 R HA 0.376 4.716 4.340 0.000 0.000 0.271 153 R C 0.974 177.390 176.300 0.194 0.000 1.078 153 R CA -0.715 55.464 56.100 0.131 0.000 1.127 153 R CB 0.911 31.276 30.300 0.107 0.000 1.038 153 R HN 0.807 nan 8.270 nan 0.000 0.500 154 R N 1.325 121.908 120.500 0.137 0.000 2.159 154 R HA -0.177 4.163 4.340 0.000 0.000 0.237 154 R C 0.960 177.335 176.300 0.125 0.000 1.131 154 R CA 1.981 58.164 56.100 0.138 0.000 0.982 154 R CB 0.003 30.356 30.300 0.088 0.000 0.868 154 R HN 0.835 nan 8.270 nan 0.000 0.453 155 E N -0.151 120.113 120.200 0.107 0.000 2.333 155 E HA -0.134 4.216 4.350 0.000 0.000 0.198 155 E C 0.787 177.438 176.600 0.085 0.000 1.007 155 E CA 0.778 57.227 56.400 0.082 0.000 0.845 155 E CB 0.007 29.748 29.700 0.068 0.000 0.766 155 E HN 0.362 nan 8.360 nan 0.000 0.507 156 N N 0.091 118.877 118.700 0.143 0.000 2.383 156 N HA 0.125 4.865 4.740 0.000 0.000 0.192 156 N C -0.459 175.041 175.510 -0.016 0.000 1.141 156 N CA 0.333 53.457 53.050 0.122 0.000 0.851 156 N CB 0.422 39.075 38.487 0.277 0.000 0.976 156 N HN 0.077 nan 8.380 nan 0.000 0.465 157 I N 0.927 121.495 120.570 -0.004 0.000 2.404 157 I HA 0.283 4.453 4.170 0.000 0.000 0.293 157 I C -0.653 175.447 176.117 -0.028 0.000 0.992 157 I CA -0.613 60.630 61.300 -0.095 0.000 1.149 157 I CB 1.690 39.680 38.000 -0.017 0.000 1.315 157 I HN -0.266 nan 8.210 nan 0.000 0.446 158 L N 5.596 126.796 121.223 -0.037 0.000 2.345 158 L HA 0.357 4.697 4.340 0.000 0.000 0.274 158 L C -0.601 176.279 176.870 0.016 0.000 0.999 158 L CA -0.565 54.274 54.840 -0.002 0.000 0.849 158 L CB 1.457 43.512 42.059 -0.007 0.000 1.220 158 L HN 0.522 nan 8.230 nan 0.000 0.422 159 D N 4.558 124.976 120.400 0.030 0.000 2.365 159 D HA 0.153 4.793 4.640 0.000 0.000 0.237 159 D C 0.879 177.206 176.300 0.046 0.000 1.190 159 D CA -0.296 53.725 54.000 0.034 0.000 0.867 159 D CB 1.173 41.995 40.800 0.036 0.000 1.050 159 D HN 0.573 nan 8.370 nan 0.000 0.491 160 I N 1.144 121.745 120.570 0.052 0.000 3.812 160 I HA 0.032 4.202 4.170 0.000 0.000 0.320 160 I C 1.475 177.680 176.117 0.147 0.000 1.276 160 I CA -0.172 61.179 61.300 0.084 0.000 1.164 160 I CB -0.048 37.966 38.000 0.023 0.000 1.009 160 I HN 0.151 nan 8.210 nan 0.000 0.431 161 S N 1.741 117.503 115.700 0.102 0.000 2.474 161 S HA -0.164 4.306 4.470 0.000 0.000 0.235 161 S C 1.453 176.087 174.600 0.055 0.000 0.997 161 S CA 0.992 59.249 58.200 0.094 0.000 0.949 161 S CB -0.608 62.621 63.200 0.049 0.000 0.766 161 S HN 0.834 nan 8.310 nan 0.000 0.517 162 E N 0.349 120.581 120.200 0.052 0.000 2.451 162 E HA 0.448 4.798 4.350 0.000 0.000 0.194 162 E C -0.075 176.541 176.600 0.027 0.000 1.027 162 E CA -0.371 56.045 56.400 0.027 0.000 0.914 162 E CB 0.410 30.124 29.700 0.023 0.000 1.054 162 E HN 0.325 nan 8.360 nan 0.000 0.461 163 V N 0.883 120.828 119.914 0.052 0.000 2.925 163 V HA 0.215 4.336 4.120 0.000 0.000 0.311 163 V C -1.739 174.344 176.094 -0.018 0.000 1.104 163 V CA -0.965 61.360 62.300 0.041 0.000 0.954 163 V CB 2.334 34.206 31.823 0.082 0.000 1.022 163 V HN 0.161 nan 8.190 nan 0.000 0.427 164 D N 3.582 123.938 120.400 -0.073 0.000 2.336 164 D HA 0.456 5.096 4.640 0.000 0.000 0.249 164 D C -0.375 175.812 176.300 -0.189 0.000 1.213 164 D CA 0.445 54.337 54.000 -0.180 0.000 0.870 164 D CB 0.170 40.898 40.800 -0.119 0.000 1.076 164 D HN 0.844 nan 8.370 nan 0.000 0.483 165 H N 0.607 119.503 119.070 -0.289 0.000 2.908 165 H HA 0.543 5.099 4.556 0.000 0.000 0.350 165 H C -0.133 174.875 175.328 -0.534 0.000 1.217 165 H CA -1.071 54.658 56.048 -0.531 0.000 1.168 165 H CB -0.138 29.006 29.762 -1.030 0.000 1.891 165 H HN 0.265 nan 8.280 nan 0.000 0.566 166 c N 0.000 118.357 118.600 -0.404 0.000 2.653 166 c HA 0.000 4.570 4.570 0.000 0.000 0.325 166 c CA 0.000 56.224 56.329 -0.175 0.000 1.963 166 c CB 0.000 42.538 42.510 0.047 0.000 2.134 166 c HN 0.000 nan 8.230 nan 0.000 0.568