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 3gp4_1_A DATA FIRST_RESID 18 DATA SEQUENCE SLNIKEASEK SGVSADTIRY YERIGLIPPI HRNESGVRKF GAEDLRWILF DATA SEQUENCE TRQMRRAGLS IEALIDYLAL FREGEHTLEA RAELLKKQRI ELKNRIDVMQ DATA SEQUENCE EALDRLDFKI DNYDTHLIPA QEELKDFNVE RS 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.659 174.600 0.099 0.000 1.055 18 S CA 0.000 58.244 58.200 0.073 0.000 1.107 18 S CB 0.000 63.234 63.200 0.058 0.000 0.593 19 L N 3.328 124.648 121.223 0.162 0.000 2.342 19 L HA 0.605 4.946 4.340 0.001 0.000 0.271 19 L C 0.274 177.302 176.870 0.264 0.000 1.008 19 L CA -1.097 53.840 54.840 0.160 0.000 0.818 19 L CB 1.515 43.642 42.059 0.113 0.000 1.296 19 L HN 0.768 nan 8.230 nan 0.000 0.427 20 N N 1.149 119.959 118.700 0.183 0.000 2.364 20 N HA 0.149 4.889 4.740 0.001 0.000 0.264 20 N C 0.687 176.306 175.510 0.182 0.000 1.263 20 N CA -0.450 52.739 53.050 0.231 0.000 0.959 20 N CB 0.912 39.477 38.487 0.131 0.000 1.204 20 N HN 0.712 nan 8.380 nan 0.000 0.550 21 I N -0.972 119.729 120.570 0.219 0.000 2.315 21 I HA -0.206 3.964 4.170 0.001 0.000 0.248 21 I C 2.257 178.314 176.117 -0.100 0.000 1.117 21 I CA 1.333 62.657 61.300 0.040 0.000 1.404 21 I CB -0.108 38.025 38.000 0.221 0.000 1.071 21 I HN 0.679 nan 8.210 nan 0.000 0.419 22 K N 0.769 121.155 120.400 -0.023 0.000 2.032 22 K HA -0.247 4.074 4.320 0.001 0.000 0.209 22 K C 1.911 178.473 176.600 -0.062 0.000 1.048 22 K CA 1.954 58.219 56.287 -0.037 0.000 0.927 22 K CB -0.075 32.421 32.500 -0.006 0.000 0.712 22 K HN 0.424 nan 8.250 nan 0.000 0.441 23 E N -0.101 120.068 120.200 -0.051 0.000 2.051 23 E HA -0.195 4.156 4.350 0.001 0.000 0.192 23 E C 2.007 178.537 176.600 -0.117 0.000 0.991 23 E CA 1.112 57.480 56.400 -0.055 0.000 0.799 23 E CB -0.153 29.539 29.700 -0.013 0.000 0.748 23 E HN 0.419 nan 8.360 nan 0.000 0.449 24 A N 1.043 123.717 122.820 -0.244 0.000 1.902 24 A HA -0.222 4.099 4.320 0.001 0.000 0.217 24 A C 2.272 179.685 177.584 -0.284 0.000 1.181 24 A CA 1.823 53.620 52.037 -0.400 0.000 0.623 24 A CB -0.664 17.656 19.000 -1.134 0.000 0.818 24 A HN 0.236 nan 8.150 nan 0.000 0.443 25 S N -0.599 114.956 115.700 -0.240 0.000 2.356 25 S HA -0.230 4.241 4.470 0.001 0.000 0.223 25 S C 1.927 176.474 174.600 -0.088 0.000 1.032 25 S CA 1.877 59.992 58.200 -0.143 0.000 1.005 25 S CB -0.340 62.794 63.200 -0.110 0.000 0.867 25 S HN 0.636 nan 8.310 nan 0.000 0.449 26 E N 0.494 120.648 120.200 -0.076 0.000 2.051 26 E HA -0.090 4.260 4.350 0.001 0.000 0.192 26 E C 2.314 178.891 176.600 -0.039 0.000 0.991 26 E CA 1.028 57.399 56.400 -0.047 0.000 0.799 26 E CB -0.040 29.638 29.700 -0.037 0.000 0.748 26 E HN 0.266 nan 8.360 nan 0.000 0.449 27 K N 0.132 120.503 120.400 -0.048 0.000 2.155 27 K HA -0.067 4.254 4.320 0.001 0.000 0.203 27 K C 2.151 178.739 176.600 -0.021 0.000 1.052 27 K CA 1.401 57.670 56.287 -0.030 0.000 0.948 27 K CB 0.038 32.520 32.500 -0.031 0.000 0.728 27 K HN 0.155 nan 8.250 nan 0.000 0.448 28 S N -1.431 114.249 115.700 -0.033 0.000 2.503 28 S HA 0.079 4.550 4.470 0.001 0.000 0.217 28 S C 1.333 175.936 174.600 0.004 0.000 0.999 28 S CA 0.698 58.895 58.200 -0.005 0.000 0.914 28 S CB 0.285 63.483 63.200 -0.004 0.000 0.782 28 S HN 0.360 nan 8.310 nan 0.000 0.520 29 G N 0.529 109.321 108.800 -0.013 0.000 2.153 29 G HA2 -0.217 3.744 3.960 0.001 0.000 0.252 29 G HA3 -0.217 3.744 3.960 0.001 0.000 0.252 29 G C -0.047 174.850 174.900 -0.006 0.000 0.994 29 G CA 0.287 45.382 45.100 -0.008 0.000 0.698 29 G HN 0.765 nan 8.290 nan 0.000 0.521 30 V N 1.048 120.952 119.914 -0.017 0.000 2.495 30 V HA 0.694 4.814 4.120 0.001 0.000 0.298 30 V C 1.027 177.080 176.094 -0.069 0.000 1.031 30 V CA -0.293 61.988 62.300 -0.031 0.000 0.871 30 V CB 1.759 33.581 31.823 -0.002 0.000 0.988 30 V HN 1.036 nan 8.190 nan 0.000 0.432 31 S N 4.153 119.806 115.700 -0.078 0.000 2.563 31 S HA 0.248 4.719 4.470 0.001 0.000 0.284 31 S C 1.432 175.978 174.600 -0.090 0.000 1.331 31 S CA 0.308 58.462 58.200 -0.077 0.000 1.047 31 S CB 1.248 64.405 63.200 -0.071 0.000 0.859 31 S HN 1.232 nan 8.310 nan 0.000 0.514 32 A N 2.648 125.429 122.820 -0.065 0.000 1.908 32 A HA -0.090 4.231 4.320 0.001 0.000 0.218 32 A C 1.820 179.387 177.584 -0.027 0.000 1.181 32 A CA 1.811 53.821 52.037 -0.046 0.000 0.627 32 A CB -1.128 17.859 19.000 -0.021 0.000 0.818 32 A HN 0.900 nan 8.150 nan 0.000 0.445 33 D N -0.729 119.653 120.400 -0.031 0.000 2.218 33 D HA -0.074 4.567 4.640 0.001 0.000 0.204 33 D C 1.942 178.218 176.300 -0.039 0.000 0.976 33 D CA 1.657 55.646 54.000 -0.019 0.000 0.853 33 D CB -0.461 40.324 40.800 -0.025 0.000 0.939 33 D HN 0.427 nan 8.370 nan 0.000 0.481 34 T N 0.522 115.004 114.554 -0.120 0.000 2.821 34 T HA -0.019 4.331 4.350 0.001 0.000 0.267 34 T C 2.182 176.630 174.700 -0.419 0.000 1.046 34 T CA 0.381 62.327 62.100 -0.258 0.000 1.139 34 T CB -0.040 68.626 68.868 -0.337 0.000 0.871 34 T HN 0.165 nan 8.240 nan 0.000 0.454 35 I N 0.855 121.273 120.570 -0.253 0.000 2.179 35 I HA -0.210 3.960 4.170 0.001 0.000 0.242 35 I C 2.783 178.944 176.117 0.074 0.000 1.088 35 I CA 1.425 62.675 61.300 -0.083 0.000 1.357 35 I CB -0.320 37.695 38.000 0.024 0.000 1.051 35 I HN 0.135 nan 8.210 nan 0.000 0.409 36 R N -0.326 120.224 120.500 0.084 0.000 2.091 36 R HA -0.243 4.097 4.340 0.001 0.000 0.238 36 R C 2.402 178.781 176.300 0.133 0.000 1.136 36 R CA 1.947 58.117 56.100 0.116 0.000 0.959 36 R CB -0.663 29.695 30.300 0.097 0.000 0.856 36 R HN 0.372 nan 8.270 nan 0.000 0.437 37 Y N 0.386 120.689 120.300 0.005 0.000 2.145 37 Y HA -0.287 4.263 4.550 0.001 0.000 0.286 37 Y C 1.847 177.846 175.900 0.164 0.000 1.145 37 Y CA 1.357 59.485 58.100 0.046 0.000 1.148 37 Y CB -0.367 38.094 38.460 0.001 0.000 0.981 37 Y HN -0.005 nan 8.280 nan 0.000 0.507 38 Y N 1.089 121.359 120.300 -0.051 0.000 2.151 38 Y HA -0.261 4.289 4.550 0.001 0.000 0.284 38 Y C 2.719 178.553 175.900 -0.109 0.000 1.166 38 Y CA 1.547 59.581 58.100 -0.111 0.000 1.163 38 Y CB -1.182 37.314 38.460 0.060 0.000 0.974 38 Y HN 0.406 nan 8.280 nan 0.000 0.511 39 E N 0.307 120.590 120.200 0.139 0.000 2.046 39 E HA -0.218 4.132 4.350 0.001 0.000 0.190 39 E C 2.497 179.085 176.600 -0.020 0.000 0.982 39 E CA 0.917 57.346 56.400 0.048 0.000 0.800 39 E CB -0.116 29.621 29.700 0.062 0.000 0.756 39 E HN 0.352 nan 8.360 nan 0.000 0.449 40 R N 0.851 121.339 120.500 -0.021 0.000 2.091 40 R HA -0.153 4.187 4.340 0.001 0.000 0.238 40 R C 2.476 178.728 176.300 -0.081 0.000 1.136 40 R CA 2.036 58.115 56.100 -0.035 0.000 0.959 40 R CB -0.469 29.835 30.300 0.007 0.000 0.856 40 R HN 0.433 nan 8.270 nan 0.000 0.437 41 I N -3.334 117.132 120.570 -0.174 0.000 3.793 41 I HA 0.403 4.573 4.170 0.001 0.000 0.315 41 I C 0.643 176.685 176.117 -0.125 0.000 1.275 41 I CA 0.498 61.694 61.300 -0.174 0.000 1.214 41 I CB 0.802 38.626 38.000 -0.294 0.000 1.018 41 I HN 0.272 nan 8.210 nan 0.000 0.439 42 G N 1.933 110.668 108.800 -0.109 0.000 2.171 42 G HA2 -0.230 3.731 3.960 0.001 0.000 0.238 42 G HA3 -0.230 3.731 3.960 0.001 0.000 0.238 42 G C 0.414 175.256 174.900 -0.095 0.000 1.039 42 G CA 0.383 45.427 45.100 -0.094 0.000 0.759 42 G HN 0.447 nan 8.290 nan 0.000 0.501 43 L N -0.420 120.742 121.223 -0.101 0.000 2.209 43 L HA 0.372 4.712 4.340 0.001 0.000 0.207 43 L C 1.797 178.614 176.870 -0.088 0.000 1.094 43 L CA 1.200 55.980 54.840 -0.101 0.000 0.790 43 L CB -0.086 41.842 42.059 -0.217 0.000 0.932 43 L HN 0.649 nan 8.230 nan 0.000 0.447 44 I N -4.459 116.057 120.570 -0.090 0.000 2.892 44 I HA 0.547 4.718 4.170 0.001 0.000 0.306 44 I C -2.704 173.248 176.117 -0.275 0.000 1.078 44 I CA -2.684 58.519 61.300 -0.163 0.000 1.032 44 I CB 1.714 39.778 38.000 0.106 0.000 1.229 44 I HN -0.309 nan 8.210 nan 0.000 0.435 45 P HA 0.303 nan 4.420 nan 0.000 0.272 45 P C -2.565 174.638 177.300 -0.162 0.000 1.223 45 P CA -0.938 61.975 63.100 -0.313 0.000 0.784 45 P CB -0.328 31.175 31.700 -0.328 0.000 0.923 46 P HA 0.070 nan 4.420 nan 0.000 0.266 46 P C -0.366 176.830 177.300 -0.175 0.000 1.195 46 P CA 0.613 63.627 63.100 -0.144 0.000 0.768 46 P CB 0.167 31.772 31.700 -0.159 0.000 0.838 47 I N 2.993 123.457 120.570 -0.177 0.000 2.396 47 I HA 0.160 4.330 4.170 0.001 0.000 0.292 47 I C 1.219 177.203 176.117 -0.223 0.000 0.999 47 I CA -0.676 60.492 61.300 -0.221 0.000 1.310 47 I CB 0.407 38.158 38.000 -0.416 0.000 1.404 47 I HN 0.344 nan 8.210 nan 0.000 0.496 48 H N 6.027 124.989 119.070 -0.180 0.000 2.928 48 H HA 0.169 4.726 4.556 0.001 0.000 0.338 48 H C -0.255 174.988 175.328 -0.141 0.000 1.047 48 H CA -0.078 55.895 56.048 -0.125 0.000 1.435 48 H CB 0.541 30.252 29.762 -0.085 0.000 1.428 48 H HN 0.275 nan 8.280 nan 0.000 0.590 49 R N 2.440 122.936 120.500 -0.006 0.000 2.604 49 R HA 0.133 4.473 4.340 0.001 0.000 0.287 49 R C 0.480 176.789 176.300 0.014 0.000 0.970 49 R CA -0.944 55.146 56.100 -0.018 0.000 0.946 49 R CB 0.871 31.153 30.300 -0.031 0.000 1.127 49 R HN 0.761 nan 8.270 nan 0.000 0.473 50 N N 0.403 119.109 118.700 0.011 0.000 2.476 50 N HA 0.055 4.795 4.740 0.001 0.000 0.287 50 N C 0.543 176.060 175.510 0.013 0.000 1.262 50 N CA -0.427 52.634 53.050 0.017 0.000 0.980 50 N CB 0.477 38.976 38.487 0.019 0.000 1.163 50 N HN 0.286 nan 8.380 nan 0.000 0.592 51 E N -0.375 119.832 120.200 0.013 0.000 2.160 51 E HA -0.108 4.243 4.350 0.001 0.000 0.195 51 E C 1.341 177.946 176.600 0.009 0.000 0.991 51 E CA 1.123 57.529 56.400 0.010 0.000 0.810 51 E CB -0.458 29.248 29.700 0.010 0.000 0.742 51 E HN 0.602 nan 8.360 nan 0.000 0.466 52 S N -0.827 114.880 115.700 0.011 0.000 2.481 52 S HA 0.049 4.519 4.470 0.001 0.000 0.231 52 S C 1.546 176.152 174.600 0.010 0.000 0.996 52 S CA 0.862 59.069 58.200 0.012 0.000 0.942 52 S CB 0.185 63.395 63.200 0.016 0.000 0.768 52 S HN 0.546 nan 8.310 nan 0.000 0.520 53 G N 0.780 109.585 108.800 0.008 0.000 2.176 53 G HA2 -0.254 3.707 3.960 0.001 0.000 0.232 53 G HA3 -0.254 3.707 3.960 0.001 0.000 0.232 53 G C 0.281 175.184 174.900 0.005 0.000 0.986 53 G CA 0.106 45.208 45.100 0.003 0.000 0.643 53 G HN 0.929 nan 8.290 nan 0.000 0.522 54 V N -1.365 118.557 119.914 0.013 0.000 2.904 54 V HA 0.777 4.898 4.120 0.001 0.000 0.305 54 V C 0.841 176.940 176.094 0.008 0.000 1.067 54 V CA -1.169 61.145 62.300 0.023 0.000 1.044 54 V CB 0.948 32.796 31.823 0.042 0.000 1.050 54 V HN 0.390 nan 8.190 nan 0.000 0.475 55 R N 2.626 123.129 120.500 0.004 0.000 2.590 55 R HA 0.359 4.700 4.340 0.001 0.000 0.274 55 R C -0.119 176.146 176.300 -0.058 0.000 1.061 55 R CA -0.272 55.765 56.100 -0.105 0.000 1.081 55 R CB 0.519 30.694 30.300 -0.208 0.000 0.984 55 R HN 0.921 nan 8.270 nan 0.000 0.448 56 K N 2.692 123.010 120.400 -0.137 0.000 2.413 56 K HA 0.286 4.607 4.320 0.001 0.000 0.257 56 K C -1.280 175.257 176.600 -0.105 0.000 0.946 56 K CA -0.564 55.715 56.287 -0.015 0.000 0.823 56 K CB 1.101 33.615 32.500 0.023 0.000 1.109 56 K HN 0.242 nan 8.250 nan 0.000 0.427 57 F N 1.512 121.501 119.950 0.064 0.000 2.404 57 F HA 0.482 5.010 4.527 0.001 0.000 0.339 57 F C 1.093 176.926 175.800 0.055 0.000 1.105 57 F CA -0.169 57.876 58.000 0.076 0.000 1.087 57 F CB 1.955 41.001 39.000 0.076 0.000 1.143 57 F HN 0.804 nan 8.300 nan 0.000 0.491 58 G N 0.436 109.366 108.800 0.217 0.000 2.667 58 G HA2 0.515 4.475 3.960 0.001 0.000 0.310 58 G HA3 0.515 4.475 3.960 0.001 0.000 0.310 58 G C 0.524 175.524 174.900 0.166 0.000 1.259 58 G CA -0.352 44.831 45.100 0.138 0.000 1.019 58 G HN 0.806 nan 8.290 nan 0.000 0.496 59 A N -0.514 122.375 122.820 0.115 0.000 1.883 59 A HA -0.061 4.259 4.320 0.001 0.000 0.217 59 A C 2.008 179.674 177.584 0.137 0.000 1.186 59 A CA 2.273 54.374 52.037 0.107 0.000 0.624 59 A CB -0.660 18.381 19.000 0.069 0.000 0.822 59 A HN 0.726 nan 8.150 nan 0.000 0.444 60 E N -0.046 120.251 120.200 0.161 0.000 2.085 60 E HA -0.205 4.145 4.350 0.001 0.000 0.194 60 E C 1.593 178.403 176.600 0.350 0.000 0.994 60 E CA 1.340 57.878 56.400 0.230 0.000 0.801 60 E CB -0.182 29.677 29.700 0.266 0.000 0.743 60 E HN 0.578 nan 8.360 nan 0.000 0.453 61 D N 0.516 121.112 120.400 0.326 0.000 2.104 61 D HA -0.169 4.471 4.640 0.001 0.000 0.194 61 D C 2.111 178.637 176.300 0.376 0.000 0.994 61 D CA 0.991 55.224 54.000 0.388 0.000 0.830 61 D CB -0.274 40.788 40.800 0.437 0.000 0.959 61 D HN 0.181 nan 8.370 nan 0.000 0.452 62 L N 0.574 121.964 121.223 0.278 0.000 2.046 62 L HA -0.135 4.206 4.340 0.001 0.000 0.208 62 L C 2.648 179.614 176.870 0.160 0.000 1.077 62 L CA 1.142 56.093 54.840 0.185 0.000 0.747 62 L CB -0.334 41.793 42.059 0.114 0.000 0.896 62 L HN -0.071 nan 8.230 nan 0.000 0.432 63 R N -0.956 119.618 120.500 0.123 0.000 2.096 63 R HA -0.188 4.152 4.340 0.001 0.000 0.235 63 R C 2.149 178.447 176.300 -0.003 0.000 1.127 63 R CA 1.890 57.995 56.100 0.009 0.000 0.968 63 R CB -0.476 29.765 30.300 -0.099 0.000 0.861 63 R HN 0.374 nan 8.270 nan 0.000 0.440 64 W N 0.908 122.250 121.300 0.070 0.000 2.388 64 W HA -0.026 4.634 4.660 0.001 0.000 0.294 64 W C 2.004 178.606 176.519 0.138 0.000 1.212 64 W CA 0.608 58.004 57.345 0.086 0.000 1.271 64 W CB -0.184 29.308 29.460 0.053 0.000 1.126 64 W HN -0.017 nan 8.180 nan 0.000 0.535 65 I N -0.237 120.568 120.570 0.391 0.000 2.226 65 I HA -0.327 3.843 4.170 0.001 0.000 0.245 65 I C 2.195 178.471 176.117 0.264 0.000 1.100 65 I CA 1.233 62.751 61.300 0.363 0.000 1.374 65 I CB -0.653 37.540 38.000 0.322 0.000 1.057 65 I HN -0.044 nan 8.210 nan 0.000 0.413 66 L N -0.578 120.758 121.223 0.189 0.000 2.027 66 L HA -0.224 4.116 4.340 0.001 0.000 0.206 66 L C 2.565 179.499 176.870 0.107 0.000 1.074 66 L CA 1.340 56.255 54.840 0.124 0.000 0.745 66 L CB -0.626 41.484 42.059 0.085 0.000 0.898 66 L HN 0.183 nan 8.230 nan 0.000 0.433 67 F N 0.878 120.792 119.950 -0.060 0.000 2.126 67 F HA -0.271 4.256 4.527 0.001 0.000 0.299 67 F C 2.468 178.216 175.800 -0.086 0.000 1.096 67 F CA 2.153 60.080 58.000 -0.123 0.000 1.255 67 F CB -0.471 38.370 39.000 -0.264 0.000 0.997 67 F HN -0.038 nan 8.300 nan 0.000 0.479 68 T N 0.244 114.778 114.554 -0.034 0.000 2.674 68 T HA -0.225 4.126 4.350 0.001 0.000 0.265 68 T C 1.941 176.518 174.700 -0.205 0.000 1.039 68 T CA 1.650 63.610 62.100 -0.233 0.000 1.150 68 T CB -0.355 68.236 68.868 -0.462 0.000 0.864 68 T HN 0.079 nan 8.240 nan 0.000 0.427 69 R N 1.361 121.859 120.500 -0.003 0.000 2.096 69 R HA -0.111 4.229 4.340 0.001 0.000 0.240 69 R C 2.442 178.727 176.300 -0.025 0.000 1.139 69 R CA 1.957 58.116 56.100 0.098 0.000 0.952 69 R CB -0.733 29.663 30.300 0.160 0.000 0.854 69 R HN 0.529 nan 8.270 nan 0.000 0.436 70 Q N -1.129 118.615 119.800 -0.093 0.000 2.079 70 Q HA -0.135 4.205 4.340 0.001 0.000 0.200 70 Q C 1.725 177.604 176.000 -0.200 0.000 0.974 70 Q CA 1.623 57.350 55.803 -0.126 0.000 0.840 70 Q CB 0.014 28.680 28.738 -0.121 0.000 0.898 70 Q HN 0.285 nan 8.270 nan 0.000 0.430 71 M N 0.139 119.521 119.600 -0.363 0.000 2.132 71 M HA -0.113 4.368 4.480 0.001 0.000 0.263 71 M C 2.050 178.222 176.300 -0.214 0.000 1.065 71 M CA 1.383 56.452 55.300 -0.385 0.000 1.122 71 M CB -0.939 31.262 32.600 -0.665 0.000 1.365 71 M HN 0.165 nan 8.290 nan 0.000 0.411 72 R N -0.222 120.183 120.500 -0.158 0.000 2.081 72 R HA -0.108 4.233 4.340 0.001 0.000 0.235 72 R C 2.218 178.496 176.300 -0.036 0.000 1.131 72 R CA 1.237 57.300 56.100 -0.063 0.000 0.960 72 R CB -0.818 29.488 30.300 0.010 0.000 0.856 72 R HN 0.417 nan 8.270 nan 0.000 0.436 73 R N 0.514 120.992 120.500 -0.036 0.000 2.096 73 R HA -0.052 4.289 4.340 0.001 0.000 0.235 73 R C 1.735 178.012 176.300 -0.038 0.000 1.127 73 R CA 1.539 57.624 56.100 -0.024 0.000 0.968 73 R CB -0.167 30.120 30.300 -0.020 0.000 0.861 73 R HN 0.181 nan 8.270 nan 0.000 0.440 74 A N -0.539 122.242 122.820 -0.065 0.000 2.235 74 A HA 0.208 4.528 4.320 0.001 0.000 0.208 74 A C 1.317 178.869 177.584 -0.054 0.000 1.172 74 A CA 0.725 52.724 52.037 -0.063 0.000 0.786 74 A CB -0.234 18.714 19.000 -0.085 0.000 0.804 74 A HN 0.596 nan 8.150 nan 0.000 0.479 75 G N -1.701 107.069 108.800 -0.049 0.000 2.141 75 G HA2 -0.173 3.787 3.960 0.001 0.000 0.242 75 G HA3 -0.173 3.787 3.960 0.001 0.000 0.242 75 G C -0.078 174.798 174.900 -0.040 0.000 0.982 75 G CA 0.082 45.162 45.100 -0.033 0.000 0.662 75 G HN 0.350 nan 8.290 nan 0.000 0.527 76 L N 2.008 123.190 121.223 -0.067 0.000 2.490 76 L HA 0.455 4.796 4.340 0.001 0.000 0.274 76 L C 1.558 178.404 176.870 -0.040 0.000 1.201 76 L CA 0.956 55.756 54.840 -0.068 0.000 0.869 76 L CB 1.014 43.001 42.059 -0.120 0.000 1.123 76 L HN 0.580 nan 8.230 nan 0.000 0.484 77 S N 3.831 119.521 115.700 -0.018 0.000 2.562 77 S HA 0.115 4.586 4.470 0.001 0.000 0.281 77 S C 1.546 176.152 174.600 0.010 0.000 1.333 77 S CA -0.643 57.559 58.200 0.004 0.000 1.052 77 S CB 0.359 63.567 63.200 0.013 0.000 0.884 77 S HN 0.488 nan 8.310 nan 0.000 0.506 78 I N 1.990 122.577 120.570 0.028 0.000 2.194 78 I HA -0.148 4.023 4.170 0.001 0.000 0.246 78 I C 2.349 178.487 176.117 0.034 0.000 1.093 78 I CA 1.595 62.918 61.300 0.039 0.000 1.355 78 I CB -1.112 36.935 38.000 0.079 0.000 1.046 78 I HN 0.764 nan 8.210 nan 0.000 0.413 79 E N 0.630 120.852 120.200 0.037 0.000 2.106 79 E HA -0.120 4.231 4.350 0.001 0.000 0.192 79 E C 2.275 178.904 176.600 0.049 0.000 0.984 79 E CA 1.244 57.667 56.400 0.039 0.000 0.806 79 E CB -0.224 29.497 29.700 0.035 0.000 0.750 79 E HN 0.480 nan 8.360 nan 0.000 0.458 80 A N 1.188 124.037 122.820 0.047 0.000 1.898 80 A HA -0.089 4.231 4.320 0.001 0.000 0.216 80 A C 2.365 180.015 177.584 0.110 0.000 1.181 80 A CA 0.904 52.982 52.037 0.067 0.000 0.620 80 A CB -0.610 18.415 19.000 0.041 0.000 0.819 80 A HN 0.163 nan 8.150 nan 0.000 0.442 81 L N -0.660 120.614 121.223 0.084 0.000 2.109 81 L HA -0.109 4.231 4.340 0.001 0.000 0.207 81 L C 2.416 179.389 176.870 0.171 0.000 1.086 81 L CA 0.893 55.814 54.840 0.134 0.000 0.760 81 L CB -0.454 41.630 42.059 0.042 0.000 0.910 81 L HN 0.358 nan 8.230 nan 0.000 0.437 82 I N -0.087 120.536 120.570 0.088 0.000 2.226 82 I HA -0.299 3.872 4.170 0.001 0.000 0.245 82 I C 2.052 178.216 176.117 0.078 0.000 1.100 82 I CA 1.240 62.573 61.300 0.055 0.000 1.374 82 I CB -0.337 37.673 38.000 0.016 0.000 1.057 82 I HN 0.240 nan 8.210 nan 0.000 0.413 83 D N -0.026 120.434 120.400 0.099 0.000 2.117 83 D HA -0.239 4.402 4.640 0.001 0.000 0.197 83 D C 1.906 178.290 176.300 0.140 0.000 0.987 83 D CA 1.306 55.365 54.000 0.098 0.000 0.829 83 D CB -0.318 40.541 40.800 0.098 0.000 0.961 83 D HN 0.355 nan 8.370 nan 0.000 0.460 84 Y N 0.843 121.201 120.300 0.097 0.000 2.145 84 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 84 Y C 2.135 178.153 175.900 0.197 0.000 1.145 84 Y CA 1.100 59.291 58.100 0.152 0.000 1.148 84 Y CB -0.482 38.098 38.460 0.199 0.000 0.981 84 Y HN -0.045 nan 8.280 nan 0.000 0.507 85 L N 0.732 122.074 121.223 0.199 0.000 2.012 85 L HA -0.130 4.210 4.340 0.001 0.000 0.210 85 L C 2.506 179.367 176.870 -0.015 0.000 1.073 85 L CA 2.178 57.013 54.840 -0.008 0.000 0.748 85 L CB -1.403 40.563 42.059 -0.155 0.000 0.891 85 L HN 0.298 nan 8.230 nan 0.000 0.431 86 A N -0.402 122.411 122.820 -0.011 0.000 1.892 86 A HA -0.244 4.076 4.320 0.001 0.000 0.218 86 A C 2.274 179.829 177.584 -0.048 0.000 1.188 86 A CA 2.324 54.345 52.037 -0.028 0.000 0.631 86 A CB -1.071 17.922 19.000 -0.012 0.000 0.822 86 A HN 0.518 nan 8.150 nan 0.000 0.447 87 L N -2.142 119.049 121.223 -0.053 0.000 1.989 87 L HA -0.203 4.138 4.340 0.001 0.000 0.211 87 L C 2.503 179.292 176.870 -0.136 0.000 1.071 87 L CA 1.943 56.719 54.840 -0.106 0.000 0.749 87 L CB -0.705 41.295 42.059 -0.099 0.000 0.890 87 L HN 0.523 nan 8.230 nan 0.000 0.431 88 F N 0.943 120.727 119.950 -0.276 0.000 2.091 88 F HA -0.276 4.251 4.527 0.001 0.000 0.299 88 F C 2.703 178.414 175.800 -0.149 0.000 1.103 88 F CA 1.685 59.552 58.000 -0.221 0.000 1.228 88 F CB -0.235 38.650 39.000 -0.191 0.000 0.984 88 F HN -0.110 nan 8.300 nan 0.000 0.477 89 R N -0.259 120.106 120.500 -0.226 0.000 2.115 89 R HA -0.151 4.189 4.340 0.001 0.000 0.230 89 R C 2.064 178.221 176.300 -0.238 0.000 1.111 89 R CA 1.340 57.265 56.100 -0.292 0.000 0.976 89 R CB -0.437 29.780 30.300 -0.139 0.000 0.870 89 R HN 0.293 nan 8.270 nan 0.000 0.445 90 E N -0.042 120.053 120.200 -0.175 0.000 2.204 90 E HA -0.043 4.308 4.350 0.001 0.000 0.194 90 E C 0.581 177.137 176.600 -0.073 0.000 0.989 90 E CA 1.081 57.430 56.400 -0.086 0.000 0.824 90 E CB 0.186 29.838 29.700 -0.079 0.000 0.756 90 E HN 0.423 nan 8.360 nan 0.000 0.477 91 G N -0.643 108.019 108.800 -0.229 0.000 2.373 91 G HA2 -0.238 3.722 3.960 0.001 0.000 0.634 91 G HA3 -0.238 3.722 3.960 0.001 0.000 0.634 91 G C 0.306 175.093 174.900 -0.188 0.000 1.267 91 G CA -0.134 44.866 45.100 -0.167 0.000 1.008 91 G HN 0.114 nan 8.290 nan 0.000 0.497 92 E N -0.660 119.508 120.200 -0.053 0.000 2.160 92 E HA -0.227 4.124 4.350 0.001 0.000 0.195 92 E C 2.013 178.599 176.600 -0.023 0.000 0.991 92 E CA 1.971 58.351 56.400 -0.032 0.000 0.810 92 E CB -0.202 29.506 29.700 0.014 0.000 0.742 92 E HN 0.735 nan 8.360 nan 0.000 0.466 93 H N -1.555 117.493 119.070 -0.036 0.000 2.567 93 H HA 0.018 4.574 4.556 0.001 0.000 0.276 93 H C 1.508 176.827 175.328 -0.015 0.000 1.016 93 H CA 1.390 57.425 56.048 -0.023 0.000 1.186 93 H CB -0.205 29.542 29.762 -0.025 0.000 1.351 93 H HN 0.064 nan 8.280 nan 0.000 0.605 94 T N -2.472 111.844 114.554 -0.398 0.000 3.092 94 T HA 0.209 4.560 4.350 0.001 0.000 0.258 94 T C 1.559 176.188 174.700 -0.119 0.000 1.031 94 T CA -0.312 61.613 62.100 -0.292 0.000 0.925 94 T CB -0.221 68.422 68.868 -0.375 0.000 1.036 94 T HN 0.324 nan 8.240 nan 0.000 0.544 95 L N 0.935 122.114 121.223 -0.074 0.000 2.013 95 L HA -0.108 4.233 4.340 0.001 0.000 0.212 95 L C 2.949 179.827 176.870 0.014 0.000 1.073 95 L CA 2.111 56.943 54.840 -0.014 0.000 0.753 95 L CB -0.458 41.602 42.059 0.002 0.000 0.890 95 L HN 0.401 nan 8.230 nan 0.000 0.432 96 E N -0.075 120.132 120.200 0.012 0.000 2.077 96 E HA -0.249 4.102 4.350 0.001 0.000 0.193 96 E C 2.207 178.827 176.600 0.034 0.000 0.989 96 E CA 1.142 57.557 56.400 0.026 0.000 0.800 96 E CB -0.027 29.688 29.700 0.024 0.000 0.746 96 E HN 0.472 nan 8.360 nan 0.000 0.452 97 A N 1.148 123.982 122.820 0.022 0.000 1.933 97 A HA -0.187 4.133 4.320 0.001 0.000 0.218 97 A C 2.143 179.767 177.584 0.067 0.000 1.175 97 A CA 1.452 53.509 52.037 0.034 0.000 0.628 97 A CB -0.459 18.549 19.000 0.013 0.000 0.814 97 A HN 0.173 nan 8.150 nan 0.000 0.444 98 R N -0.705 119.835 120.500 0.067 0.000 2.081 98 R HA -0.089 4.251 4.340 0.001 0.000 0.235 98 R C 2.471 178.896 176.300 0.207 0.000 1.131 98 R CA 1.199 57.397 56.100 0.163 0.000 0.960 98 R CB -0.408 29.949 30.300 0.094 0.000 0.856 98 R HN 0.528 nan 8.270 nan 0.000 0.436 99 A N 1.106 124.002 122.820 0.126 0.000 1.898 99 A HA -0.148 4.173 4.320 0.001 0.000 0.216 99 A C 1.874 179.505 177.584 0.079 0.000 1.181 99 A CA 1.172 53.267 52.037 0.098 0.000 0.620 99 A CB -0.203 18.834 19.000 0.063 0.000 0.819 99 A HN 0.157 nan 8.150 nan 0.000 0.442 100 E N -0.196 120.046 120.200 0.070 0.000 2.077 100 E HA -0.181 4.169 4.350 0.001 0.000 0.193 100 E C 2.042 178.680 176.600 0.064 0.000 0.989 100 E CA 1.105 57.539 56.400 0.056 0.000 0.800 100 E CB -0.519 29.209 29.700 0.048 0.000 0.746 100 E HN 0.684 nan 8.360 nan 0.000 0.452 101 L N 0.666 121.946 121.223 0.095 0.000 1.994 101 L HA -0.188 4.153 4.340 0.001 0.000 0.208 101 L C 2.445 179.360 176.870 0.076 0.000 1.071 101 L CA 1.141 56.045 54.840 0.105 0.000 0.745 101 L CB -0.278 41.888 42.059 0.178 0.000 0.892 101 L HN 0.103 nan 8.230 nan 0.000 0.431 102 L N -0.228 121.041 121.223 0.077 0.000 2.043 102 L HA -0.287 4.053 4.340 0.001 0.000 0.212 102 L C 2.665 179.543 176.870 0.013 0.000 1.075 102 L CA 1.699 56.548 54.840 0.014 0.000 0.752 102 L CB -0.671 41.390 42.059 0.004 0.000 0.891 102 L HN 0.285 nan 8.230 nan 0.000 0.432 103 K N 0.115 120.531 120.400 0.027 0.000 2.057 103 K HA -0.214 4.107 4.320 0.001 0.000 0.207 103 K C 2.197 178.805 176.600 0.013 0.000 1.049 103 K CA 1.314 57.612 56.287 0.018 0.000 0.931 103 K CB -0.061 32.453 32.500 0.023 0.000 0.714 103 K HN 0.029 nan 8.250 nan 0.000 0.440 104 K N 0.781 121.193 120.400 0.019 0.000 2.026 104 K HA -0.132 4.189 4.320 0.001 0.000 0.208 104 K C 2.228 178.831 176.600 0.006 0.000 1.048 104 K CA 1.333 57.629 56.287 0.015 0.000 0.929 104 K CB 0.105 32.619 32.500 0.024 0.000 0.713 104 K HN 0.018 nan 8.250 nan 0.000 0.439 105 Q N 0.141 119.943 119.800 0.002 0.000 2.124 105 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 105 Q C 2.103 178.091 176.000 -0.020 0.000 0.977 105 Q CA 1.077 56.871 55.803 -0.014 0.000 0.850 105 Q CB -0.244 28.476 28.738 -0.029 0.000 0.901 105 Q HN 0.218 nan 8.270 nan 0.000 0.429 106 R N 0.986 121.477 120.500 -0.015 0.000 2.080 106 R HA -0.076 4.265 4.340 0.001 0.000 0.236 106 R C 2.265 178.558 176.300 -0.011 0.000 1.137 106 R CA 1.040 57.131 56.100 -0.015 0.000 0.943 106 R CB -0.666 29.629 30.300 -0.008 0.000 0.846 106 R HN 0.301 nan 8.270 nan 0.000 0.431 107 I N 0.927 121.493 120.570 -0.005 0.000 2.151 107 I HA -0.300 3.870 4.170 0.001 0.000 0.243 107 I C 2.225 178.338 176.117 -0.006 0.000 1.080 107 I CA 1.766 63.064 61.300 -0.004 0.000 1.339 107 I CB -0.280 37.720 38.000 0.000 0.000 1.039 107 I HN 0.295 nan 8.210 nan 0.000 0.409 108 E N 0.224 120.420 120.200 -0.007 0.000 2.106 108 E HA -0.240 4.111 4.350 0.001 0.000 0.192 108 E C 2.071 178.663 176.600 -0.014 0.000 0.984 108 E CA 0.991 57.385 56.400 -0.009 0.000 0.806 108 E CB -0.140 29.555 29.700 -0.007 0.000 0.750 108 E HN 0.300 nan 8.360 nan 0.000 0.458 109 L N 1.675 122.886 121.223 -0.019 0.000 2.056 109 L HA -0.156 4.185 4.340 0.001 0.000 0.207 109 L C 2.161 179.019 176.870 -0.019 0.000 1.078 109 L CA 1.814 56.640 54.840 -0.024 0.000 0.749 109 L CB -0.349 41.688 42.059 -0.036 0.000 0.901 109 L HN -0.135 nan 8.230 nan 0.000 0.433 110 K N 0.123 120.514 120.400 -0.015 0.000 2.063 110 K HA -0.175 4.145 4.320 0.001 0.000 0.208 110 K C 1.866 178.461 176.600 -0.010 0.000 1.048 110 K CA 1.786 58.066 56.287 -0.012 0.000 0.928 110 K CB -0.458 32.037 32.500 -0.009 0.000 0.713 110 K HN 0.401 nan 8.250 nan 0.000 0.442 111 N N 0.651 119.346 118.700 -0.009 0.000 2.120 111 N HA -0.124 4.617 4.740 0.001 0.000 0.188 111 N C 1.751 177.256 175.510 -0.008 0.000 1.024 111 N CA 1.304 54.350 53.050 -0.007 0.000 0.852 111 N CB -0.237 38.247 38.487 -0.006 0.000 1.003 111 N HN 0.251 nan 8.380 nan 0.000 0.424 112 R N 0.536 121.030 120.500 -0.010 0.000 2.083 112 R HA -0.020 4.320 4.340 0.001 0.000 0.237 112 R C 2.291 178.586 176.300 -0.009 0.000 1.137 112 R CA 0.994 57.088 56.100 -0.010 0.000 0.951 112 R CB -0.474 29.819 30.300 -0.013 0.000 0.851 112 R HN 0.260 nan 8.270 nan 0.000 0.434 113 I N 0.982 121.545 120.570 -0.011 0.000 2.208 113 I HA -0.281 3.890 4.170 0.001 0.000 0.245 113 I C 1.603 177.716 176.117 -0.006 0.000 1.097 113 I CA 1.316 62.611 61.300 -0.009 0.000 1.363 113 I CB -0.292 37.701 38.000 -0.011 0.000 1.051 113 I HN 0.102 nan 8.210 nan 0.000 0.413 114 D N 0.253 120.649 120.400 -0.006 0.000 2.144 114 D HA -0.114 4.526 4.640 0.001 0.000 0.200 114 D C 2.355 178.652 176.300 -0.005 0.000 0.978 114 D CA 0.998 54.995 54.000 -0.005 0.000 0.833 114 D CB -0.232 40.564 40.800 -0.006 0.000 0.961 114 D HN 0.132 nan 8.370 nan 0.000 0.470 115 V N 1.462 121.372 119.914 -0.005 0.000 2.343 115 V HA -0.261 3.859 4.120 0.001 0.000 0.247 115 V C 2.483 178.576 176.094 -0.002 0.000 1.051 115 V CA 1.429 63.726 62.300 -0.005 0.000 1.036 115 V CB -0.497 31.323 31.823 -0.005 0.000 0.654 115 V HN 0.254 nan 8.190 nan 0.000 0.451 116 M N -0.401 119.198 119.600 -0.002 0.000 2.117 116 M HA -0.241 4.239 4.480 0.001 0.000 0.262 116 M C 2.324 178.626 176.300 0.003 0.000 1.065 116 M CA 2.119 57.419 55.300 0.001 0.000 1.114 116 M CB -0.749 31.851 32.600 -0.001 0.000 1.361 116 M HN 0.312 nan 8.290 nan 0.000 0.408 117 Q N 1.231 121.032 119.800 0.002 0.000 2.124 117 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 117 Q C 1.759 177.763 176.000 0.006 0.000 0.977 117 Q CA 1.947 57.753 55.803 0.004 0.000 0.850 117 Q CB -0.197 28.543 28.738 0.002 0.000 0.901 117 Q HN 0.581 nan 8.270 nan 0.000 0.429 118 E N -0.709 119.491 120.200 0.000 0.000 2.070 118 E HA -0.265 4.086 4.350 0.001 0.000 0.197 118 E C 1.751 178.353 176.600 0.004 0.000 1.004 118 E CA 1.550 57.948 56.400 -0.003 0.000 0.805 118 E CB -0.362 29.333 29.700 -0.009 0.000 0.744 118 E HN 0.485 nan 8.360 nan 0.000 0.451 119 A N 0.485 123.310 122.820 0.008 0.000 1.908 119 A HA -0.184 4.137 4.320 0.001 0.000 0.218 119 A C 2.160 179.761 177.584 0.028 0.000 1.181 119 A CA 1.445 53.492 52.037 0.017 0.000 0.627 119 A CB -0.713 18.295 19.000 0.014 0.000 0.818 119 A HN 0.383 nan 8.150 nan 0.000 0.445 120 L N -0.063 121.175 121.223 0.025 0.000 2.046 120 L HA -0.164 4.177 4.340 0.001 0.000 0.208 120 L C 1.643 178.541 176.870 0.048 0.000 1.077 120 L CA 2.341 57.200 54.840 0.033 0.000 0.747 120 L CB -0.511 41.563 42.059 0.024 0.000 0.896 120 L HN 0.322 nan 8.230 nan 0.000 0.432 121 D N -0.792 119.632 120.400 0.041 0.000 2.144 121 D HA -0.217 4.423 4.640 0.001 0.000 0.199 121 D C 2.252 178.605 176.300 0.089 0.000 0.984 121 D CA 1.207 55.240 54.000 0.054 0.000 0.834 121 D CB -0.092 40.722 40.800 0.024 0.000 0.955 121 D HN 0.350 nan 8.370 nan 0.000 0.465 122 R N 0.517 121.058 120.500 0.068 0.000 2.066 122 R HA -0.057 4.283 4.340 0.001 0.000 0.232 122 R C 2.411 178.809 176.300 0.164 0.000 1.131 122 R CA 0.815 56.975 56.100 0.101 0.000 0.955 122 R CB -0.370 29.962 30.300 0.053 0.000 0.851 122 R HN 0.128 nan 8.270 nan 0.000 0.432 123 L N 0.859 122.151 121.223 0.116 0.000 2.012 123 L HA -0.242 4.099 4.340 0.001 0.000 0.210 123 L C 2.020 178.966 176.870 0.125 0.000 1.073 123 L CA 1.543 56.450 54.840 0.112 0.000 0.748 123 L CB -0.623 41.478 42.059 0.071 0.000 0.891 123 L HN 0.286 nan 8.230 nan 0.000 0.431 124 D N -0.337 120.135 120.400 0.120 0.000 2.123 124 D HA -0.228 4.413 4.640 0.001 0.000 0.196 124 D C 1.886 178.276 176.300 0.150 0.000 0.992 124 D CA 1.226 55.295 54.000 0.115 0.000 0.833 124 D CB -0.309 40.552 40.800 0.101 0.000 0.954 124 D HN 0.207 nan 8.370 nan 0.000 0.455 125 F N 1.742 121.718 119.950 0.043 0.000 2.069 125 F HA -0.177 4.350 4.527 0.001 0.000 0.298 125 F C 2.123 177.955 175.800 0.053 0.000 1.113 125 F CA 1.543 59.567 58.000 0.040 0.000 1.214 125 F CB -0.054 38.961 39.000 0.024 0.000 0.978 125 F HN -0.193 nan 8.300 nan 0.000 0.474 126 K N 0.206 120.683 120.400 0.130 0.000 2.097 126 K HA -0.142 4.179 4.320 0.001 0.000 0.206 126 K C 2.084 178.751 176.600 0.112 0.000 1.049 126 K CA 1.951 58.267 56.287 0.049 0.000 0.933 126 K CB -0.333 32.278 32.500 0.184 0.000 0.717 126 K HN 0.344 nan 8.250 nan 0.000 0.442 127 I N 1.214 121.872 120.570 0.147 0.000 2.315 127 I HA -0.278 3.893 4.170 0.001 0.000 0.248 127 I C 2.410 178.584 176.117 0.095 0.000 1.117 127 I CA 1.208 62.607 61.300 0.165 0.000 1.404 127 I CB -0.269 37.784 38.000 0.088 0.000 1.071 127 I HN 0.296 nan 8.210 nan 0.000 0.419 128 D N 1.029 121.432 120.400 0.006 0.000 2.117 128 D HA -0.249 4.391 4.640 0.001 0.000 0.197 128 D C 1.850 178.116 176.300 -0.057 0.000 0.987 128 D CA 1.495 55.474 54.000 -0.035 0.000 0.829 128 D CB -0.101 40.669 40.800 -0.049 0.000 0.961 128 D HN 0.238 nan 8.370 nan 0.000 0.460 129 N N -0.539 118.057 118.700 -0.172 0.000 2.069 129 N HA -0.218 4.523 4.740 0.001 0.000 0.191 129 N C 1.834 177.293 175.510 -0.085 0.000 1.031 129 N CA 1.473 54.429 53.050 -0.155 0.000 0.852 129 N CB -0.534 37.706 38.487 -0.412 0.000 1.018 129 N HN 0.299 nan 8.380 nan 0.000 0.423 130 Y N 0.429 120.701 120.300 -0.046 0.000 2.097 130 Y HA -0.161 4.389 4.550 0.001 0.000 0.282 130 Y C 2.099 177.982 175.900 -0.029 0.000 1.152 130 Y CA 1.630 59.714 58.100 -0.026 0.000 1.136 130 Y CB -0.223 38.222 38.460 -0.026 0.000 0.975 130 Y HN 0.140 nan 8.280 nan 0.000 0.498 131 D N -1.500 118.976 120.400 0.127 0.000 2.224 131 D HA -0.090 4.550 4.640 0.001 0.000 0.205 131 D C 1.905 178.184 176.300 -0.034 0.000 0.965 131 D CA 1.459 55.483 54.000 0.040 0.000 0.852 131 D CB -0.254 40.556 40.800 0.018 0.000 0.947 131 D HN 0.284 nan 8.370 nan 0.000 0.494 132 T N -0.926 113.571 114.554 -0.096 0.000 3.040 132 T HA 0.040 4.390 4.350 0.001 0.000 0.252 132 T C 1.240 175.678 174.700 -0.436 0.000 1.064 132 T CA 0.559 62.484 62.100 -0.292 0.000 1.110 132 T CB 0.596 69.202 68.868 -0.437 0.000 0.921 132 T HN 0.233 nan 8.240 nan 0.000 0.480 133 H N -0.306 118.730 119.070 -0.057 0.000 2.162 133 H HA 0.367 4.924 4.556 0.001 0.000 0.228 133 H C 2.106 177.401 175.328 -0.055 0.000 0.941 133 H CA 0.169 56.176 56.048 -0.067 0.000 1.213 133 H CB -0.098 29.600 29.762 -0.106 0.000 1.318 133 H HN 0.119 nan 8.280 nan 0.000 0.496 134 L N 0.715 121.977 121.223 0.065 0.000 2.027 134 L HA -0.088 4.252 4.340 0.001 0.000 0.206 134 L C 2.515 179.416 176.870 0.051 0.000 1.074 134 L CA 1.240 56.094 54.840 0.023 0.000 0.745 134 L CB -0.447 41.580 42.059 -0.054 0.000 0.898 134 L HN 0.118 nan 8.230 nan 0.000 0.433 135 I N -0.220 120.394 120.570 0.074 0.000 2.193 135 I HA -0.147 4.023 4.170 0.001 0.000 0.240 135 I C -0.353 175.782 176.117 0.029 0.000 1.084 135 I CA 1.195 62.533 61.300 0.062 0.000 1.365 135 I CB -1.307 36.735 38.000 0.070 0.000 1.064 135 I HN 0.168 nan 8.210 nan 0.000 0.410 136 P HA -0.151 nan 4.420 nan 0.000 0.218 136 P C 1.453 178.758 177.300 0.007 0.000 1.149 136 P CA 1.651 64.751 63.100 -0.000 0.000 0.817 136 P CB -0.043 31.641 31.700 -0.027 0.000 0.785 137 A N -0.059 122.767 122.820 0.011 0.000 1.883 137 A HA -0.306 4.014 4.320 0.001 0.000 0.217 137 A C 2.423 180.014 177.584 0.011 0.000 1.186 137 A CA 1.978 54.021 52.037 0.011 0.000 0.624 137 A CB -1.589 17.418 19.000 0.013 0.000 0.822 137 A HN 0.184 nan 8.150 nan 0.000 0.444 138 Q N -0.627 119.184 119.800 0.018 0.000 2.084 138 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 138 Q C 1.991 178.006 176.000 0.025 0.000 0.978 138 Q CA 1.858 57.673 55.803 0.021 0.000 0.844 138 Q CB -0.132 28.623 28.738 0.029 0.000 0.898 138 Q HN 0.805 nan 8.270 nan 0.000 0.426 139 E N 0.143 120.358 120.200 0.024 0.000 2.077 139 E HA -0.207 4.144 4.350 0.001 0.000 0.193 139 E C 1.903 178.525 176.600 0.036 0.000 0.989 139 E CA 1.340 57.756 56.400 0.027 0.000 0.800 139 E CB 0.030 29.741 29.700 0.019 0.000 0.746 139 E HN 0.431 nan 8.360 nan 0.000 0.452 140 E N 0.589 120.810 120.200 0.034 0.000 2.085 140 E HA -0.222 4.128 4.350 0.001 0.000 0.194 140 E C 2.087 178.736 176.600 0.082 0.000 0.994 140 E CA 0.794 57.225 56.400 0.051 0.000 0.801 140 E CB -0.094 29.626 29.700 0.034 0.000 0.743 140 E HN 0.089 nan 8.360 nan 0.000 0.453 141 L N 1.549 122.802 121.223 0.050 0.000 2.046 141 L HA -0.183 4.157 4.340 0.001 0.000 0.208 141 L C 1.833 178.772 176.870 0.115 0.000 1.077 141 L CA 1.779 56.653 54.840 0.056 0.000 0.747 141 L CB -0.199 41.861 42.059 0.001 0.000 0.896 141 L HN -0.072 nan 8.230 nan 0.000 0.432 142 K N -0.394 120.054 120.400 0.079 0.000 2.097 142 K HA -0.134 4.186 4.320 0.001 0.000 0.206 142 K C 1.782 178.432 176.600 0.083 0.000 1.049 142 K CA 1.450 57.780 56.287 0.073 0.000 0.933 142 K CB -0.615 31.912 32.500 0.045 0.000 0.717 142 K HN 0.375 nan 8.250 nan 0.000 0.442 143 D N 0.533 120.985 120.400 0.087 0.000 2.117 143 D HA -0.121 4.519 4.640 0.001 0.000 0.198 143 D C 1.721 178.075 176.300 0.090 0.000 0.982 143 D CA 0.602 54.645 54.000 0.072 0.000 0.828 143 D CB -0.440 40.397 40.800 0.061 0.000 0.967 143 D HN 0.107 nan 8.370 nan 0.000 0.464 144 F N 1.906 121.857 119.950 0.001 0.000 2.091 144 F HA -0.243 4.285 4.527 0.001 0.000 0.299 144 F C 1.822 177.623 175.800 0.001 0.000 1.103 144 F CA 1.353 59.353 58.000 0.001 0.000 1.228 144 F CB -0.088 38.912 39.000 0.001 0.000 0.984 144 F HN -0.122 nan 8.300 nan 0.000 0.477 145 N N 0.058 118.899 118.700 0.236 0.000 2.309 145 N HA -0.136 4.604 4.740 0.001 0.000 0.182 145 N C 1.984 177.502 175.510 0.012 0.000 1.018 145 N CA 1.270 54.402 53.050 0.137 0.000 0.876 145 N CB -0.539 38.041 38.487 0.154 0.000 0.972 145 N HN 0.371 nan 8.380 nan 0.000 0.434 146 V N 1.804 121.717 119.914 -0.001 0.000 2.407 146 V HA -0.136 3.984 4.120 0.001 0.000 0.245 146 V C 1.745 177.798 176.094 -0.069 0.000 1.041 146 V CA 1.659 63.944 62.300 -0.025 0.000 1.040 146 V CB -0.218 31.600 31.823 -0.008 0.000 0.671 146 V HN 0.361 nan 8.190 nan 0.000 0.455 147 E N 0.089 120.223 120.200 -0.110 0.000 2.494 147 E HA -0.105 4.245 4.350 0.001 0.000 0.193 147 E C 1.926 178.382 176.600 -0.240 0.000 1.074 147 E CA 0.650 56.961 56.400 -0.147 0.000 0.867 147 E CB -0.188 29.436 29.700 -0.127 0.000 0.924 147 E HN 0.596 nan 8.360 nan 0.000 0.502 148 R N -0.197 120.132 120.500 -0.284 0.000 2.373 148 R HA 0.310 4.650 4.340 0.001 0.000 0.221 148 R C -0.265 175.954 176.300 -0.135 0.000 0.893 148 R CA 0.156 56.083 56.100 -0.288 0.000 1.049 148 R CB 0.636 30.656 30.300 -0.466 0.000 1.119 148 R HN 0.078 nan 8.270 nan 0.000 0.535 149 S N 0.000 115.643 115.700 -0.095 0.000 2.498 149 S HA 0.000 4.470 4.470 0.001 0.000 0.327 149 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 149 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517