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 2lyn_1_A DATA FIRST_RESID 5 DATA SEQUENCE YVEPKFLNKA FEVALKVQII AGFDRGLVKW LRVHGRTLST VQKKALYFVN DATA SEQUENCE RRYMQTHWAN YMLWINKKID ALGRTPVVGD YTRLGAEIGR RIDMAYFYDF DATA SEQUENCE LKDKNMIPKY LPYMEEINRM RPADVPVKYM G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.897 175.900 -0.006 0.000 1.272 5 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 5 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 6 V N 4.440 123.893 119.914 -0.768 0.000 2.588 6 V HA 0.676 4.796 4.120 -0.000 0.000 0.304 6 V C -0.692 174.931 176.094 -0.785 0.000 1.042 6 V CA -0.437 61.520 62.300 -0.572 0.000 0.877 6 V CB 1.643 33.287 31.823 -0.299 0.000 0.996 6 V HN 0.897 nan 8.190 nan 0.000 0.425 7 E N 5.747 125.696 120.200 -0.419 0.000 2.319 7 E HA 0.521 4.871 4.350 -0.000 0.000 0.268 7 E C -2.630 173.884 176.600 -0.143 0.000 1.050 7 E CA -1.969 54.301 56.400 -0.217 0.000 0.878 7 E CB 1.576 31.272 29.700 -0.007 0.000 1.066 7 E HN 0.589 nan 8.360 nan 0.000 0.406 8 P HA 0.008 nan 4.420 nan 0.000 0.268 8 P C -0.919 176.356 177.300 -0.041 0.000 1.205 8 P CA 0.208 63.224 63.100 -0.140 0.000 0.771 8 P CB 0.377 32.002 31.700 -0.126 0.000 0.858 9 K N 2.872 123.192 120.400 -0.132 0.000 2.259 9 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 9 K C -1.503 175.089 176.600 -0.012 0.000 0.936 9 K CA -0.548 55.763 56.287 0.041 0.000 0.810 9 K CB 1.192 33.713 32.500 0.035 0.000 1.143 9 K HN 0.141 nan 8.250 nan 0.000 0.427 10 F N 2.645 122.614 119.950 0.031 0.000 2.347 10 F HA 0.257 4.784 4.527 -0.000 0.000 0.366 10 F C 0.127 175.965 175.800 0.063 0.000 1.107 10 F CA -1.291 56.736 58.000 0.045 0.000 1.058 10 F CB 1.074 40.083 39.000 0.016 0.000 1.236 10 F HN 0.412 nan 8.300 nan 0.000 0.456 11 L N 4.595 125.960 121.223 0.236 0.000 2.525 11 L HA 0.014 4.354 4.340 -0.000 0.000 0.278 11 L C 0.763 177.698 176.870 0.110 0.000 1.218 11 L CA 0.349 55.309 54.840 0.200 0.000 0.878 11 L CB 0.023 42.228 42.059 0.244 0.000 1.127 11 L HN 0.633 nan 8.230 nan 0.000 0.492 12 N N 3.776 122.484 118.700 0.015 0.000 2.357 12 N HA -0.134 4.606 4.740 -0.000 0.000 0.257 12 N C 0.930 176.318 175.510 -0.202 0.000 1.250 12 N CA 0.582 53.493 53.050 -0.231 0.000 0.862 12 N CB 0.592 38.612 38.487 -0.777 0.000 1.066 12 N HN 0.781 nan 8.380 nan 0.000 0.468 13 K N 3.818 124.125 120.400 -0.155 0.000 2.044 13 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 13 K C 1.758 178.309 176.600 -0.082 0.000 1.049 13 K CA 1.818 58.058 56.287 -0.078 0.000 0.927 13 K CB -0.252 32.211 32.500 -0.063 0.000 0.713 13 K HN 0.672 nan 8.250 nan 0.000 0.443 14 A N 0.260 122.979 122.820 -0.168 0.000 1.972 14 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 14 A C 1.865 179.482 177.584 0.055 0.000 1.169 14 A CA 1.196 53.188 52.037 -0.075 0.000 0.635 14 A CB -0.665 18.266 19.000 -0.115 0.000 0.810 14 A HN 0.345 nan 8.150 nan 0.000 0.446 15 F N 0.031 119.879 119.950 -0.170 0.000 2.186 15 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 15 F C 2.324 177.988 175.800 -0.227 0.000 1.090 15 F CA 0.910 58.665 58.000 -0.409 0.000 1.307 15 F CB -0.982 37.428 39.000 -0.983 0.000 1.019 15 F HN 0.444 nan 8.300 nan 0.000 0.489 16 E N 0.477 120.733 120.200 0.093 0.000 2.028 16 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 16 E C 2.341 179.053 176.600 0.187 0.000 0.984 16 E CA 1.174 57.687 56.400 0.189 0.000 0.800 16 E CB -0.083 29.714 29.700 0.162 0.000 0.758 16 E HN 0.124 nan 8.360 nan 0.000 0.448 17 V N 1.510 121.488 119.914 0.107 0.000 2.392 17 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 17 V C 2.457 178.617 176.094 0.110 0.000 1.059 17 V CA 1.883 64.235 62.300 0.087 0.000 1.051 17 V CB -0.791 31.063 31.823 0.052 0.000 0.658 17 V HN 0.433 nan 8.190 nan 0.000 0.455 18 A N -0.302 122.598 122.820 0.132 0.000 1.877 18 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 18 A C 2.206 179.879 177.584 0.147 0.000 1.186 18 A CA 1.894 54.016 52.037 0.141 0.000 0.620 18 A CB -0.531 18.581 19.000 0.187 0.000 0.822 18 A HN 0.499 nan 8.150 nan 0.000 0.443 19 L N -0.819 120.524 121.223 0.200 0.000 2.012 19 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 19 L C 2.675 179.658 176.870 0.187 0.000 1.073 19 L CA 2.024 56.984 54.840 0.199 0.000 0.748 19 L CB -0.535 41.686 42.059 0.270 0.000 0.891 19 L HN 0.369 nan 8.230 nan 0.000 0.431 20 K N -0.370 120.176 120.400 0.243 0.000 2.002 20 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 20 K C 2.036 178.674 176.600 0.064 0.000 1.048 20 K CA 1.409 57.797 56.287 0.168 0.000 0.930 20 K CB -0.397 32.161 32.500 0.098 0.000 0.714 20 K HN 0.036 nan 8.250 nan 0.000 0.438 21 V N 1.755 121.706 119.914 0.060 0.000 2.252 21 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 21 V C 2.460 178.562 176.094 0.014 0.000 1.056 21 V CA 1.781 64.104 62.300 0.038 0.000 1.022 21 V CB -0.484 31.367 31.823 0.046 0.000 0.641 21 V HN 0.369 nan 8.190 nan 0.000 0.445 22 Q N -0.694 119.113 119.800 0.012 0.000 2.084 22 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 22 Q C 2.180 178.119 176.000 -0.101 0.000 0.978 22 Q CA 1.753 57.544 55.803 -0.019 0.000 0.844 22 Q CB -0.438 28.299 28.738 -0.000 0.000 0.898 22 Q HN 0.631 nan 8.270 nan 0.000 0.426 23 I N -0.057 120.417 120.570 -0.159 0.000 2.252 23 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 23 I C 2.130 177.901 176.117 -0.577 0.000 1.102 23 I CA 0.966 62.008 61.300 -0.430 0.000 1.385 23 I CB -0.205 37.537 38.000 -0.430 0.000 1.064 23 I HN 0.110 nan 8.210 nan 0.000 0.414 24 I N 0.514 120.921 120.570 -0.271 0.000 2.500 24 I HA -0.178 3.992 4.170 -0.000 0.000 0.252 24 I C 2.748 178.873 176.117 0.013 0.000 1.142 24 I CA 0.918 62.150 61.300 -0.113 0.000 1.451 24 I CB -0.318 37.685 38.000 0.004 0.000 1.093 24 I HN 0.130 nan 8.210 nan 0.000 0.430 25 A N 0.922 123.746 122.820 0.006 0.000 1.908 25 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 25 A C 2.423 180.054 177.584 0.078 0.000 1.181 25 A CA 1.980 54.051 52.037 0.056 0.000 0.627 25 A CB -1.453 17.570 19.000 0.040 0.000 0.818 25 A HN 0.441 nan 8.150 nan 0.000 0.445 26 G N -0.955 107.868 108.800 0.038 0.000 2.433 26 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 26 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 26 G C 1.332 176.382 174.900 0.251 0.000 1.186 26 G CA 1.119 46.279 45.100 0.101 0.000 0.779 26 G HN 0.351 nan 8.290 nan 0.000 0.543 27 F N 1.799 121.753 119.950 0.006 0.000 2.120 27 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 27 F C 2.413 178.231 175.800 0.031 0.000 1.095 27 F CA 0.990 58.989 58.000 -0.002 0.000 1.249 27 F CB -0.801 38.196 39.000 -0.006 0.000 0.995 27 F HN 0.132 nan 8.300 nan 0.000 0.480 28 D N -0.634 119.924 120.400 0.262 0.000 2.149 28 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 28 D C 2.425 178.824 176.300 0.165 0.000 0.972 28 D CA 0.760 54.880 54.000 0.201 0.000 0.835 28 D CB -0.340 40.632 40.800 0.286 0.000 0.966 28 D HN 0.175 nan 8.370 nan 0.000 0.476 29 R N 0.460 121.056 120.500 0.160 0.000 2.092 29 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 29 R C 2.189 178.570 176.300 0.136 0.000 1.119 29 R CA 1.545 57.726 56.100 0.135 0.000 0.970 29 R CB -0.444 29.923 30.300 0.112 0.000 0.864 29 R HN 0.179 nan 8.270 nan 0.000 0.440 30 G N 1.401 110.289 108.800 0.147 0.000 2.422 30 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 30 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 30 G C 1.290 176.328 174.900 0.229 0.000 1.146 30 G CA 0.655 45.854 45.100 0.165 0.000 0.769 30 G HN 0.320 nan 8.290 nan 0.000 0.547 31 L N 0.782 122.090 121.223 0.142 0.000 2.056 31 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 31 L C 2.871 179.775 176.870 0.056 0.000 1.078 31 L CA 1.330 56.141 54.840 -0.048 0.000 0.749 31 L CB -0.650 41.154 42.059 -0.425 0.000 0.901 31 L HN 0.071 nan 8.230 nan 0.000 0.433 32 V N -0.134 119.833 119.914 0.088 0.000 2.287 32 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 32 V C 2.652 178.834 176.094 0.147 0.000 1.053 32 V CA 2.183 64.565 62.300 0.136 0.000 1.027 32 V CB -0.577 31.334 31.823 0.148 0.000 0.646 32 V HN 0.457 nan 8.190 nan 0.000 0.447 33 K N -1.430 119.067 120.400 0.162 0.000 2.057 33 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 33 K C 1.906 178.634 176.600 0.213 0.000 1.049 33 K CA 2.138 58.519 56.287 0.156 0.000 0.931 33 K CB -0.338 32.253 32.500 0.152 0.000 0.714 33 K HN 0.634 nan 8.250 nan 0.000 0.440 34 W N 1.308 122.674 121.300 0.110 0.000 2.358 34 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 34 W C 1.387 178.025 176.519 0.198 0.000 1.208 34 W CA 1.198 58.670 57.345 0.211 0.000 1.274 34 W CB -0.114 29.470 29.460 0.207 0.000 1.138 34 W HN -0.049 nan 8.180 nan 0.000 0.515 35 L N 0.482 121.909 121.223 0.339 0.000 2.131 35 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 35 L C 2.660 179.509 176.870 -0.035 0.000 1.092 35 L CA 1.604 56.531 54.840 0.145 0.000 0.759 35 L CB -0.799 41.368 42.059 0.180 0.000 0.903 35 L HN -0.009 nan 8.230 nan 0.000 0.435 36 R N -0.348 120.148 120.500 -0.007 0.000 2.103 36 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 36 R C 1.993 178.198 176.300 -0.158 0.000 1.142 36 R CA 1.737 57.805 56.100 -0.052 0.000 0.960 36 R CB -0.175 30.117 30.300 -0.013 0.000 0.858 36 R HN 0.159 nan 8.270 nan 0.000 0.439 37 V N -0.981 118.767 119.914 -0.277 0.000 2.500 37 V HA -0.063 4.057 4.120 -0.000 0.000 0.243 37 V C 1.490 177.133 176.094 -0.753 0.000 1.039 37 V CA 1.404 63.384 62.300 -0.533 0.000 1.053 37 V CB -0.228 31.166 31.823 -0.714 0.000 0.695 37 V HN 0.455 nan 8.190 nan 0.000 0.463 38 H N -0.787 117.902 119.070 -0.634 0.000 2.827 38 H HA 0.276 4.832 4.556 -0.000 0.000 0.269 38 H C 2.103 177.129 175.328 -0.503 0.000 1.031 38 H CA 0.821 56.421 56.048 -0.746 0.000 1.202 38 H CB 0.669 29.448 29.762 -1.639 0.000 1.511 38 H HN 0.455 nan 8.280 nan 0.000 0.517 39 G N 1.539 110.201 108.800 -0.231 0.000 2.880 39 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.209 39 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.209 39 G C 1.560 176.443 174.900 -0.027 0.000 1.157 39 G CA -0.232 44.844 45.100 -0.040 0.000 0.779 39 G HN 0.275 nan 8.290 nan 0.000 0.539 40 R N 0.549 121.005 120.500 -0.073 0.000 2.190 40 R HA -0.181 4.159 4.340 -0.000 0.000 0.255 40 R C 2.199 178.484 176.300 -0.025 0.000 1.143 40 R CA 2.035 58.102 56.100 -0.055 0.000 0.965 40 R CB -1.414 28.837 30.300 -0.081 0.000 0.889 40 R HN 0.290 nan 8.270 nan 0.000 0.448 41 T N -0.631 113.914 114.554 -0.015 0.000 3.206 41 T HA 0.301 4.651 4.350 -0.000 0.000 0.253 41 T C -0.348 174.366 174.700 0.024 0.000 1.042 41 T CA -0.429 61.673 62.100 0.003 0.000 0.931 41 T CB 0.021 68.893 68.868 0.005 0.000 1.029 41 T HN -0.082 nan 8.240 nan 0.000 0.564 42 L N 2.794 124.037 121.223 0.033 0.000 2.331 42 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 42 L C 0.830 177.719 176.870 0.031 0.000 1.022 42 L CA -0.553 54.317 54.840 0.049 0.000 0.812 42 L CB 1.755 43.866 42.059 0.087 0.000 1.257 42 L HN 0.351 nan 8.230 nan 0.000 0.435 43 S N 0.430 116.144 115.700 0.025 0.000 2.626 43 S HA 0.186 4.656 4.470 -0.000 0.000 0.257 43 S C 1.109 175.709 174.600 0.001 0.000 1.288 43 S CA -0.037 58.170 58.200 0.011 0.000 0.980 43 S CB 0.325 63.530 63.200 0.008 0.000 0.975 43 S HN 0.628 nan 8.310 nan 0.000 0.577 44 T N 0.801 115.346 114.554 -0.015 0.000 2.777 44 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 44 T C 1.883 176.523 174.700 -0.101 0.000 1.040 44 T CA 1.461 63.538 62.100 -0.039 0.000 1.141 44 T CB -0.732 68.112 68.868 -0.039 0.000 0.868 44 T HN 0.675 nan 8.240 nan 0.000 0.444 45 V N 0.181 120.031 119.914 -0.108 0.000 2.626 45 V HA -0.125 3.995 4.120 -0.000 0.000 0.252 45 V C 2.137 178.120 176.094 -0.185 0.000 1.067 45 V CA 1.309 63.479 62.300 -0.218 0.000 1.081 45 V CB -0.956 30.831 31.823 -0.059 0.000 0.686 45 V HN 0.400 nan 8.190 nan 0.000 0.468 46 Q N 0.488 120.256 119.800 -0.053 0.000 2.083 46 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 46 Q C 2.364 178.367 176.000 0.004 0.000 0.969 46 Q CA 1.652 57.458 55.803 0.004 0.000 0.838 46 Q CB -0.197 28.563 28.738 0.036 0.000 0.900 46 Q HN 0.637 nan 8.270 nan 0.000 0.436 47 K N 0.781 121.185 120.400 0.007 0.000 2.063 47 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 47 K C 1.950 178.616 176.600 0.109 0.000 1.048 47 K CA 1.207 57.532 56.287 0.062 0.000 0.928 47 K CB 0.053 32.612 32.500 0.099 0.000 0.713 47 K HN 0.056 nan 8.250 nan 0.000 0.442 48 K N 0.152 120.510 120.400 -0.071 0.000 2.097 48 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 48 K C 2.186 178.804 176.600 0.031 0.000 1.050 48 K CA 1.092 57.294 56.287 -0.142 0.000 0.938 48 K CB -0.080 31.992 32.500 -0.713 0.000 0.718 48 K HN 0.125 nan 8.250 nan 0.000 0.442 49 A N 1.440 124.258 122.820 -0.004 0.000 1.972 49 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 49 A C 2.068 179.840 177.584 0.313 0.000 1.169 49 A CA 1.145 53.382 52.037 0.334 0.000 0.635 49 A CB -0.485 18.690 19.000 0.292 0.000 0.810 49 A HN 0.149 nan 8.150 nan 0.000 0.446 50 L N -2.518 118.786 121.223 0.135 0.000 2.179 50 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 50 L C 2.406 179.264 176.870 -0.020 0.000 1.096 50 L CA 0.886 55.720 54.840 -0.010 0.000 0.779 50 L CB -0.555 41.328 42.059 -0.293 0.000 0.922 50 L HN 0.409 nan 8.230 nan 0.000 0.443 51 Y N -0.859 119.494 120.300 0.088 0.000 2.224 51 Y HA -0.297 4.253 4.550 -0.000 0.000 0.289 51 Y C 2.400 178.426 175.900 0.209 0.000 1.146 51 Y CA 1.854 60.029 58.100 0.126 0.000 1.182 51 Y CB -0.399 38.125 38.460 0.107 0.000 0.983 51 Y HN 0.086 nan 8.280 nan 0.000 0.524 52 F N -0.551 119.577 119.950 0.296 0.000 2.186 52 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 52 F C 2.108 178.045 175.800 0.228 0.000 1.090 52 F CA 0.915 59.069 58.000 0.258 0.000 1.307 52 F CB -0.643 38.529 39.000 0.287 0.000 1.019 52 F HN -0.201 nan 8.300 nan 0.000 0.489 53 V N 1.110 121.159 119.914 0.225 0.000 2.324 53 V HA -0.384 3.736 4.120 -0.000 0.000 0.250 53 V C 2.217 178.344 176.094 0.054 0.000 1.060 53 V CA 2.297 64.681 62.300 0.140 0.000 1.042 53 V CB -0.850 31.141 31.823 0.281 0.000 0.650 53 V HN 0.372 nan 8.190 nan 0.000 0.450 54 N N 0.077 118.837 118.700 0.099 0.000 2.069 54 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 54 N C 1.979 177.647 175.510 0.263 0.000 1.031 54 N CA 1.552 54.722 53.050 0.200 0.000 0.852 54 N CB -0.360 38.270 38.487 0.238 0.000 1.018 54 N HN 0.468 nan 8.380 nan 0.000 0.423 55 R N 0.291 120.841 120.500 0.084 0.000 2.062 55 R HA 0.127 4.467 4.340 -0.000 0.000 0.229 55 R C 2.276 178.533 176.300 -0.072 0.000 1.128 55 R CA 0.639 56.748 56.100 0.015 0.000 0.960 55 R CB -0.085 30.195 30.300 -0.033 0.000 0.855 55 R HN 0.111 nan 8.270 nan 0.000 0.432 56 R N -0.133 120.172 120.500 -0.324 0.000 2.083 56 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 56 R C 2.067 178.371 176.300 0.007 0.000 1.137 56 R CA 1.717 57.659 56.100 -0.263 0.000 0.951 56 R CB -0.604 29.438 30.300 -0.430 0.000 0.851 56 R HN 0.282 nan 8.270 nan 0.000 0.434 57 Y N 0.980 121.256 120.300 -0.039 0.000 2.151 57 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 57 Y C 2.603 178.685 175.900 0.303 0.000 1.166 57 Y CA 2.345 60.491 58.100 0.076 0.000 1.163 57 Y CB -0.258 38.130 38.460 -0.120 0.000 0.974 57 Y HN 0.076 nan 8.280 nan 0.000 0.511 58 M N -0.343 119.566 119.600 0.515 0.000 2.117 58 M HA -0.314 4.166 4.480 -0.000 0.000 0.262 58 M C 2.056 178.563 176.300 0.345 0.000 1.065 58 M CA 1.965 57.572 55.300 0.511 0.000 1.114 58 M CB -0.174 32.641 32.600 0.359 0.000 1.361 58 M HN 0.366 nan 8.290 nan 0.000 0.408 59 Q N -0.558 119.338 119.800 0.161 0.000 2.061 59 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 59 Q C 1.797 177.814 176.000 0.028 0.000 0.984 59 Q CA 2.343 58.180 55.803 0.055 0.000 0.846 59 Q CB -0.359 28.377 28.738 -0.004 0.000 0.902 59 Q HN 0.697 nan 8.270 nan 0.000 0.421 60 T N -3.385 111.138 114.554 -0.051 0.000 3.148 60 T HA -0.008 4.342 4.350 -0.000 0.000 0.253 60 T C 0.700 175.120 174.700 -0.465 0.000 1.134 60 T CA 0.646 62.609 62.100 -0.228 0.000 1.051 60 T CB -0.026 68.642 68.868 -0.334 0.000 0.959 60 T HN 0.284 nan 8.240 nan 0.000 0.525 61 H N -1.812 117.068 119.070 -0.316 0.000 2.755 61 H HA 0.331 4.887 4.556 -0.000 0.000 0.273 61 H C 1.438 176.376 175.328 -0.649 0.000 1.055 61 H CA -0.716 54.962 56.048 -0.616 0.000 1.191 61 H CB -0.032 29.134 29.762 -0.994 0.000 1.536 61 H HN 0.298 nan 8.280 nan 0.000 0.529 62 W N 1.926 123.033 121.300 -0.321 0.000 2.304 62 W HA -0.299 4.361 4.660 -0.000 0.000 0.315 62 W C 1.943 178.253 176.519 -0.350 0.000 1.233 62 W CA 2.159 59.380 57.345 -0.207 0.000 1.261 62 W CB -0.192 29.175 29.460 -0.155 0.000 1.150 62 W HN 0.297 nan 8.180 nan 0.000 0.494 63 A N 0.479 123.173 122.820 -0.210 0.000 1.969 63 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 63 A C 1.714 179.173 177.584 -0.209 0.000 1.169 63 A CA 1.733 53.601 52.037 -0.281 0.000 0.635 63 A CB -1.006 18.034 19.000 0.066 0.000 0.810 63 A HN 0.334 nan 8.150 nan 0.000 0.445 64 N N -0.882 117.683 118.700 -0.226 0.000 2.166 64 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 64 N C 1.356 176.843 175.510 -0.037 0.000 1.019 64 N CA 1.458 54.414 53.050 -0.156 0.000 0.856 64 N CB -0.481 37.871 38.487 -0.226 0.000 0.993 64 N HN 0.578 nan 8.380 nan 0.000 0.426 65 Y N 0.082 120.299 120.300 -0.137 0.000 2.337 65 Y HA 0.119 4.669 4.550 -0.000 0.000 0.293 65 Y C 2.087 177.861 175.900 -0.209 0.000 1.123 65 Y CA 0.412 58.425 58.100 -0.146 0.000 1.201 65 Y CB -0.301 38.008 38.460 -0.253 0.000 1.011 65 Y HN 0.011 nan 8.280 nan 0.000 0.545 66 M N -0.886 118.539 119.600 -0.292 0.000 2.288 66 M HA -0.111 4.369 4.480 -0.000 0.000 0.266 66 M C 2.249 178.505 176.300 -0.074 0.000 1.072 66 M CA 0.809 55.922 55.300 -0.311 0.000 1.132 66 M CB -1.060 31.189 32.600 -0.584 0.000 1.386 66 M HN 0.291 nan 8.290 nan 0.000 0.432 67 L N -1.362 119.853 121.223 -0.015 0.000 1.971 67 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 67 L C 2.398 179.315 176.870 0.078 0.000 1.072 67 L CA 2.260 57.131 54.840 0.053 0.000 0.758 67 L CB -0.784 41.317 42.059 0.069 0.000 0.889 67 L HN 0.437 nan 8.230 nan 0.000 0.433 68 W N 0.678 121.949 121.300 -0.049 0.000 2.358 68 W HA -0.233 4.427 4.660 -0.000 0.000 0.303 68 W C 2.325 178.795 176.519 -0.083 0.000 1.208 68 W CA 1.731 59.047 57.345 -0.048 0.000 1.274 68 W CB -0.366 29.080 29.460 -0.023 0.000 1.138 68 W HN 0.087 nan 8.180 nan 0.000 0.515 69 I N 1.012 121.505 120.570 -0.129 0.000 2.179 69 I HA -0.365 3.805 4.170 -0.000 0.000 0.242 69 I C 2.129 178.031 176.117 -0.358 0.000 1.088 69 I CA 1.634 62.708 61.300 -0.376 0.000 1.357 69 I CB -0.750 37.148 38.000 -0.170 0.000 1.051 69 I HN -0.013 nan 8.210 nan 0.000 0.409 70 N N 0.980 119.573 118.700 -0.180 0.000 2.244 70 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 70 N C 1.741 177.149 175.510 -0.171 0.000 1.016 70 N CA 1.224 54.199 53.050 -0.125 0.000 0.866 70 N CB -0.262 38.212 38.487 -0.022 0.000 0.980 70 N HN 0.435 nan 8.380 nan 0.000 0.430 71 K N 1.034 121.313 120.400 -0.201 0.000 2.097 71 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 71 K C 1.883 178.317 176.600 -0.277 0.000 1.050 71 K CA 1.332 57.504 56.287 -0.191 0.000 0.938 71 K CB -0.120 32.293 32.500 -0.145 0.000 0.718 71 K HN -0.147 nan 8.250 nan 0.000 0.442 72 K N 0.467 120.589 120.400 -0.463 0.000 2.025 72 K HA 0.079 4.399 4.320 -0.000 0.000 0.207 72 K C 1.956 178.330 176.600 -0.377 0.000 1.049 72 K CA 1.324 57.311 56.287 -0.500 0.000 0.933 72 K CB -0.129 31.876 32.500 -0.826 0.000 0.714 72 K HN 0.113 nan 8.250 nan 0.000 0.438 73 I N 1.828 122.161 120.570 -0.394 0.000 2.208 73 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 73 I C 1.209 177.203 176.117 -0.205 0.000 1.097 73 I CA 1.617 62.718 61.300 -0.330 0.000 1.363 73 I CB -0.930 36.869 38.000 -0.335 0.000 1.051 73 I HN 0.252 nan 8.210 nan 0.000 0.413 74 D N 0.976 121.278 120.400 -0.164 0.000 2.269 74 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 74 D C 1.924 178.163 176.300 -0.101 0.000 0.963 74 D CA 0.945 54.882 54.000 -0.104 0.000 0.864 74 D CB 0.106 40.860 40.800 -0.076 0.000 0.936 74 D HN 0.290 nan 8.370 nan 0.000 0.505 75 A N 0.194 122.937 122.820 -0.129 0.000 2.276 75 A HA 0.056 4.376 4.320 -0.000 0.000 0.212 75 A C 1.772 179.294 177.584 -0.103 0.000 1.230 75 A CA 0.031 52.004 52.037 -0.106 0.000 0.844 75 A CB -0.184 18.748 19.000 -0.114 0.000 0.860 75 A HN 0.069 nan 8.150 nan 0.000 0.486 76 L N -1.489 119.666 121.223 -0.115 0.000 2.162 76 L HA 0.239 4.579 4.340 -0.000 0.000 0.205 76 L C 2.043 178.869 176.870 -0.072 0.000 1.086 76 L CA 1.964 56.740 54.840 -0.107 0.000 0.778 76 L CB -0.578 41.400 42.059 -0.134 0.000 0.928 76 L HN 0.596 nan 8.230 nan 0.000 0.446 77 G N -0.720 108.045 108.800 -0.060 0.000 3.586 77 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.212 77 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.212 77 G C 0.623 175.505 174.900 -0.029 0.000 1.411 77 G CA 0.198 45.274 45.100 -0.039 0.000 0.898 77 G HN 0.552 nan 8.290 nan 0.000 0.575 78 R N 1.198 121.679 120.500 -0.030 0.000 2.531 78 R HA 0.642 4.982 4.340 -0.000 0.000 0.260 78 R C 0.643 176.936 176.300 -0.012 0.000 1.144 78 R CA 0.254 56.344 56.100 -0.016 0.000 1.171 78 R CB -0.253 30.038 30.300 -0.014 0.000 1.199 78 R HN 0.601 nan 8.270 nan 0.000 0.594 79 T N -0.908 113.653 114.554 0.012 0.000 2.919 79 T HA 0.308 4.658 4.350 -0.000 0.000 0.302 79 T C -1.822 172.894 174.700 0.027 0.000 1.031 79 T CA -1.447 60.676 62.100 0.038 0.000 1.127 79 T CB 0.681 69.594 68.868 0.075 0.000 0.952 79 T HN 0.550 nan 8.240 nan 0.000 0.540 80 P HA 0.393 nan 4.420 nan 0.000 0.277 80 P C -0.345 176.984 177.300 0.048 0.000 1.240 80 P CA -0.581 62.477 63.100 -0.070 0.000 0.798 80 P CB 0.979 32.560 31.700 -0.198 0.000 0.979 81 V N -0.459 119.462 119.914 0.011 0.000 3.103 81 V HA 0.286 4.406 4.120 -0.000 0.000 0.318 81 V C 1.545 177.749 176.094 0.183 0.000 1.114 81 V CA -0.690 61.720 62.300 0.185 0.000 1.020 81 V CB 0.987 32.890 31.823 0.133 0.000 1.085 81 V HN 0.355 nan 8.190 nan 0.000 0.446 82 V N 1.661 121.828 119.914 0.422 0.000 2.594 82 V HA -0.055 4.065 4.120 -0.000 0.000 0.253 82 V C 2.242 178.466 176.094 0.217 0.000 1.069 82 V CA 2.739 65.296 62.300 0.429 0.000 1.082 82 V CB -0.621 31.426 31.823 0.374 0.000 0.680 82 V HN 1.219 nan 8.190 nan 0.000 0.469 83 G N -0.497 108.376 108.800 0.121 0.000 2.450 83 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 83 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 83 G C 1.276 176.167 174.900 -0.015 0.000 1.130 83 G CA 0.979 46.109 45.100 0.051 0.000 0.760 83 G HN 0.603 nan 8.290 nan 0.000 0.557 84 D N -0.143 120.201 120.400 -0.092 0.000 2.144 84 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 84 D C 2.024 178.122 176.300 -0.337 0.000 0.978 84 D CA 0.867 54.707 54.000 -0.266 0.000 0.833 84 D CB -0.151 40.398 40.800 -0.420 0.000 0.961 84 D HN 0.463 nan 8.370 nan 0.000 0.470 85 Y N 1.267 121.456 120.300 -0.185 0.000 2.286 85 Y HA -0.077 4.473 4.550 -0.000 0.000 0.293 85 Y C 2.774 178.648 175.900 -0.043 0.000 1.124 85 Y CA 0.838 58.863 58.100 -0.126 0.000 1.178 85 Y CB -0.603 37.796 38.460 -0.102 0.000 1.010 85 Y HN -0.127 nan 8.280 nan 0.000 0.536 86 T N 0.049 114.680 114.554 0.129 0.000 2.759 86 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 86 T C 1.985 176.704 174.700 0.032 0.000 1.042 86 T CA 1.754 63.902 62.100 0.081 0.000 1.140 86 T CB -0.205 68.705 68.868 0.071 0.000 0.864 86 T HN 0.285 nan 8.240 nan 0.000 0.455 87 R N 0.281 120.780 120.500 -0.002 0.000 2.073 87 R HA 0.081 4.421 4.340 -0.000 0.000 0.229 87 R C 2.300 178.595 176.300 -0.009 0.000 1.120 87 R CA 1.020 57.109 56.100 -0.018 0.000 0.967 87 R CB -0.312 29.959 30.300 -0.049 0.000 0.862 87 R HN 0.330 nan 8.270 nan 0.000 0.436 88 L N -0.172 121.023 121.223 -0.045 0.000 2.156 88 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 88 L C 2.531 179.451 176.870 0.083 0.000 1.095 88 L CA 1.287 56.145 54.840 0.029 0.000 0.770 88 L CB -0.505 41.467 42.059 -0.146 0.000 0.914 88 L HN 0.426 nan 8.230 nan 0.000 0.439 89 G N -0.421 108.392 108.800 0.022 0.000 2.418 89 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 89 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 89 G C 1.752 176.618 174.900 -0.056 0.000 1.158 89 G CA 0.764 45.851 45.100 -0.022 0.000 0.771 89 G HN 0.452 nan 8.290 nan 0.000 0.545 90 A N 0.837 123.646 122.820 -0.018 0.000 1.969 90 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 90 A C 2.156 179.726 177.584 -0.024 0.000 1.169 90 A CA 1.766 53.791 52.037 -0.021 0.000 0.635 90 A CB -0.265 18.736 19.000 0.002 0.000 0.810 90 A HN 0.487 nan 8.150 nan 0.000 0.445 91 E N -0.079 120.119 120.200 -0.003 0.000 2.028 91 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 91 E C 1.862 178.401 176.600 -0.102 0.000 0.988 91 E CA 1.230 57.623 56.400 -0.013 0.000 0.799 91 E CB -0.356 29.393 29.700 0.082 0.000 0.755 91 E HN 0.659 nan 8.360 nan 0.000 0.447 92 I N 1.452 121.918 120.570 -0.174 0.000 2.151 92 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 92 I C 2.581 178.601 176.117 -0.161 0.000 1.080 92 I CA 1.416 62.524 61.300 -0.320 0.000 1.339 92 I CB -0.576 37.088 38.000 -0.561 0.000 1.039 92 I HN 0.192 nan 8.210 nan 0.000 0.409 93 G N 1.011 109.712 108.800 -0.164 0.000 2.470 93 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 93 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 93 G C 1.623 176.591 174.900 0.114 0.000 1.121 93 G CA 0.903 45.965 45.100 -0.064 0.000 0.766 93 G HN 0.529 nan 8.290 nan 0.000 0.553 94 R N -1.294 119.222 120.500 0.028 0.000 2.365 94 R HA 0.431 4.771 4.340 -0.000 0.000 0.223 94 R C 2.043 178.337 176.300 -0.010 0.000 0.899 94 R CA -0.255 55.862 56.100 0.029 0.000 1.059 94 R CB 0.011 30.321 30.300 0.016 0.000 1.086 94 R HN 0.066 nan 8.270 nan 0.000 0.522 95 R N 0.561 121.033 120.500 -0.047 0.000 2.173 95 R HA 0.255 4.595 4.340 -0.000 0.000 0.208 95 R C 0.182 176.425 176.300 -0.095 0.000 1.035 95 R CA 0.305 56.353 56.100 -0.087 0.000 1.004 95 R CB 0.268 30.474 30.300 -0.156 0.000 0.917 95 R HN 0.098 nan 8.270 nan 0.000 0.462 96 I N 2.105 122.627 120.570 -0.081 0.000 2.533 96 I HA -0.046 4.124 4.170 -0.000 0.000 0.284 96 I C 0.152 176.119 176.117 -0.250 0.000 1.109 96 I CA -0.426 60.782 61.300 -0.152 0.000 1.412 96 I CB 0.516 38.431 38.000 -0.141 0.000 1.396 96 I HN 0.036 nan 8.210 nan 0.000 0.543 97 D N 7.131 127.397 120.400 -0.223 0.000 2.600 97 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 97 D C 1.173 177.248 176.300 -0.375 0.000 1.119 97 D CA -0.061 53.814 54.000 -0.209 0.000 1.051 97 D CB 0.451 41.198 40.800 -0.088 0.000 1.106 97 D HN 0.250 nan 8.370 nan 0.000 0.491 98 M N 0.942 120.181 119.600 -0.602 0.000 2.296 98 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 98 M C 2.016 177.625 176.300 -1.151 0.000 1.064 98 M CA 0.504 55.187 55.300 -1.028 0.000 1.109 98 M CB -0.971 30.907 32.600 -1.203 0.000 1.396 98 M HN 0.388 nan 8.290 nan 0.000 0.430 99 A N -0.383 122.056 122.820 -0.634 0.000 1.940 99 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 99 A C 2.096 179.574 177.584 -0.177 0.000 1.176 99 A CA 1.450 53.276 52.037 -0.352 0.000 0.631 99 A CB -1.058 17.996 19.000 0.090 0.000 0.814 99 A HN 0.475 nan 8.150 nan 0.000 0.446 100 Y N -0.823 119.335 120.300 -0.238 0.000 2.181 100 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 100 Y C 1.974 177.813 175.900 -0.101 0.000 1.146 100 Y CA 1.234 59.268 58.100 -0.110 0.000 1.164 100 Y CB -0.995 37.415 38.460 -0.083 0.000 0.982 100 Y HN 0.353 nan 8.280 nan 0.000 0.515 101 F N -0.369 119.348 119.950 -0.389 0.000 2.102 101 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 101 F C 1.972 177.631 175.800 -0.235 0.000 1.105 101 F CA 1.767 59.526 58.000 -0.403 0.000 1.239 101 F CB -0.807 37.905 39.000 -0.480 0.000 0.991 101 F HN 0.032 nan 8.300 nan 0.000 0.474 102 Y N 0.595 120.702 120.300 -0.322 0.000 2.128 102 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 102 Y C 2.479 178.173 175.900 -0.343 0.000 1.154 102 Y CA 1.108 58.830 58.100 -0.630 0.000 1.149 102 Y CB -1.590 35.919 38.460 -1.585 0.000 0.976 102 Y HN 0.077 nan 8.280 nan 0.000 0.505 103 D N -0.479 119.952 120.400 0.052 0.000 2.123 103 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 103 D C 2.120 178.489 176.300 0.114 0.000 0.992 103 D CA 1.289 55.423 54.000 0.224 0.000 0.833 103 D CB -0.861 40.103 40.800 0.274 0.000 0.954 103 D HN 0.338 nan 8.370 nan 0.000 0.455 104 F N 1.469 121.323 119.950 -0.160 0.000 2.075 104 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 104 F C 2.197 177.859 175.800 -0.231 0.000 1.113 104 F CA 1.239 59.093 58.000 -0.243 0.000 1.218 104 F CB -0.433 38.282 39.000 -0.476 0.000 0.984 104 F HN -0.128 nan 8.300 nan 0.000 0.472 105 L N 0.547 121.632 121.223 -0.230 0.000 1.971 105 L HA -0.324 4.016 4.340 -0.000 0.000 0.215 105 L C 2.655 179.417 176.870 -0.180 0.000 1.072 105 L CA 2.290 56.974 54.840 -0.260 0.000 0.758 105 L CB -0.969 40.984 42.059 -0.176 0.000 0.889 105 L HN 0.190 nan 8.230 nan 0.000 0.433 106 K N 0.191 120.564 120.400 -0.044 0.000 2.044 106 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 106 K C 1.767 178.348 176.600 -0.032 0.000 1.049 106 K CA 2.320 58.632 56.287 0.041 0.000 0.927 106 K CB -0.156 32.480 32.500 0.226 0.000 0.713 106 K HN 0.236 nan 8.250 nan 0.000 0.443 107 D N 0.004 120.358 120.400 -0.076 0.000 2.144 107 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 107 D C 1.103 177.302 176.300 -0.169 0.000 0.978 107 D CA 1.085 55.031 54.000 -0.090 0.000 0.833 107 D CB 0.266 41.024 40.800 -0.071 0.000 0.961 107 D HN 0.113 nan 8.370 nan 0.000 0.470 108 K N 0.217 120.422 120.400 -0.324 0.000 2.458 108 K HA 0.022 4.342 4.320 -0.000 0.000 0.194 108 K C 0.344 176.820 176.600 -0.206 0.000 1.024 108 K CA -0.048 56.038 56.287 -0.337 0.000 1.108 108 K CB 0.065 32.185 32.500 -0.633 0.000 0.846 108 K HN 0.123 nan 8.250 nan 0.000 0.518 109 N N 1.056 119.669 118.700 -0.144 0.000 2.727 109 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 109 N C -0.417 175.048 175.510 -0.074 0.000 1.048 109 N CA 0.698 53.702 53.050 -0.078 0.000 0.714 109 N CB -0.355 38.100 38.487 -0.053 0.000 0.959 109 N HN 0.191 nan 8.380 nan 0.000 0.544 110 M N 0.279 119.814 119.600 -0.107 0.000 2.911 110 M HA 0.316 4.796 4.480 -0.000 0.000 0.381 110 M C 0.110 176.400 176.300 -0.018 0.000 1.287 110 M CA -0.445 54.815 55.300 -0.065 0.000 0.858 110 M CB -0.059 32.479 32.600 -0.103 0.000 1.385 110 M HN 0.031 nan 8.290 nan 0.000 0.504 111 I N 2.974 123.544 120.570 -0.000 0.000 2.668 111 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 111 I C -1.581 174.592 176.117 0.093 0.000 1.168 111 I CA -1.135 60.197 61.300 0.053 0.000 1.424 111 I CB 0.102 38.134 38.000 0.053 0.000 1.377 111 I HN 0.050 nan 8.210 nan 0.000 0.560 112 P HA -0.055 nan 4.420 nan 0.000 0.265 112 P C -0.336 177.049 177.300 0.142 0.000 1.187 112 P CA -0.194 63.000 63.100 0.157 0.000 0.766 112 P CB 0.341 32.179 31.700 0.231 0.000 0.820 113 K N 3.110 123.571 120.400 0.102 0.000 2.466 113 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 113 K C -0.516 176.153 176.600 0.115 0.000 1.048 113 K CA 0.257 56.599 56.287 0.093 0.000 1.088 113 K CB -0.344 32.187 32.500 0.052 0.000 0.884 113 K HN 0.412 nan 8.250 nan 0.000 0.478 114 Y N 5.434 125.737 120.300 0.004 0.000 2.436 114 Y HA 0.144 4.694 4.550 -0.000 0.000 0.336 114 Y C -0.198 175.677 175.900 -0.042 0.000 1.049 114 Y CA -0.015 58.072 58.100 -0.022 0.000 1.294 114 Y CB 0.309 38.770 38.460 0.001 0.000 1.179 114 Y HN 0.404 nan 8.280 nan 0.000 0.520 115 L N 8.334 129.263 121.223 -0.490 0.000 2.319 115 L HA 0.417 4.757 4.340 -0.000 0.000 0.267 115 L C -1.555 175.038 176.870 -0.461 0.000 1.011 115 L CA -2.272 52.359 54.840 -0.348 0.000 0.818 115 L CB 1.882 43.821 42.059 -0.201 0.000 1.316 115 L HN 0.379 nan 8.230 nan 0.000 0.432 116 P HA -0.263 nan 4.420 nan 0.000 0.216 116 P C 1.363 178.556 177.300 -0.178 0.000 1.157 116 P CA 1.421 64.411 63.100 -0.184 0.000 0.880 116 P CB 0.010 31.666 31.700 -0.073 0.000 0.791 117 Y N -0.119 120.039 120.300 -0.236 0.000 2.193 117 Y HA -0.243 4.307 4.550 -0.000 0.000 0.285 117 Y C 2.162 177.902 175.900 -0.266 0.000 1.166 117 Y CA 1.691 59.677 58.100 -0.190 0.000 1.181 117 Y CB -0.894 37.480 38.460 -0.145 0.000 0.976 117 Y HN -0.122 nan 8.280 nan 0.000 0.520 118 M N -0.463 118.800 119.600 -0.562 0.000 2.213 118 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 118 M C 2.089 178.166 176.300 -0.372 0.000 1.062 118 M CA 2.067 56.862 55.300 -0.842 0.000 1.105 118 M CB -0.329 31.531 32.600 -1.234 0.000 1.385 118 M HN 0.217 nan 8.290 nan 0.000 0.417 119 E N 0.809 120.787 120.200 -0.369 0.000 2.106 119 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 119 E C 1.826 178.377 176.600 -0.081 0.000 0.984 119 E CA 1.190 57.540 56.400 -0.083 0.000 0.806 119 E CB 0.063 29.729 29.700 -0.058 0.000 0.750 119 E HN 0.330 nan 8.360 nan 0.000 0.458 120 E N 0.302 120.394 120.200 -0.180 0.000 2.097 120 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 120 E C 2.006 178.515 176.600 -0.153 0.000 1.000 120 E CA 1.084 57.377 56.400 -0.177 0.000 0.804 120 E CB -0.206 29.330 29.700 -0.273 0.000 0.740 120 E HN 0.395 nan 8.360 nan 0.000 0.454 121 I N 1.548 122.011 120.570 -0.179 0.000 2.333 121 I HA -0.132 4.038 4.170 -0.000 0.000 0.246 121 I C 1.834 177.996 176.117 0.076 0.000 1.106 121 I CA 0.699 61.980 61.300 -0.032 0.000 1.411 121 I CB -1.263 36.797 38.000 0.099 0.000 1.082 121 I HN 0.019 nan 8.210 nan 0.000 0.420 122 N N 1.214 120.003 118.700 0.149 0.000 2.289 122 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 122 N C 1.824 177.379 175.510 0.076 0.000 1.016 122 N CA 0.884 54.032 53.050 0.163 0.000 0.872 122 N CB -0.187 38.442 38.487 0.236 0.000 0.973 122 N HN 0.377 nan 8.380 nan 0.000 0.433 123 R N -0.331 120.194 120.500 0.043 0.000 2.275 123 R HA 0.164 4.504 4.340 -0.000 0.000 0.199 123 R C 0.495 176.802 176.300 0.011 0.000 0.989 123 R CA 0.136 56.248 56.100 0.019 0.000 1.016 123 R CB 0.057 30.362 30.300 0.009 0.000 0.918 123 R HN 0.249 nan 8.270 nan 0.000 0.473 124 M N 0.859 120.466 119.600 0.012 0.000 2.226 124 M HA 0.137 4.617 4.480 -0.000 0.000 0.324 124 M C 0.280 176.589 176.300 0.015 0.000 1.112 124 M CA 0.118 55.422 55.300 0.008 0.000 1.176 124 M CB 0.520 33.121 32.600 0.001 0.000 1.430 124 M HN -0.171 nan 8.290 nan 0.000 0.462 125 R N 1.574 122.080 120.500 0.011 0.000 2.570 125 R HA 0.030 4.370 4.340 -0.000 0.000 0.277 125 R C -1.712 174.598 176.300 0.018 0.000 1.039 125 R CA -1.109 55.000 56.100 0.015 0.000 1.065 125 R CB -0.213 30.094 30.300 0.012 0.000 0.964 125 R HN 0.372 nan 8.270 nan 0.000 0.428 126 P HA -0.211 nan 4.420 nan 0.000 0.218 126 P C 0.773 178.082 177.300 0.015 0.000 1.148 126 P CA 1.419 64.537 63.100 0.029 0.000 0.822 126 P CB 0.158 31.883 31.700 0.041 0.000 0.784 127 A N -0.282 122.548 122.820 0.017 0.000 2.024 127 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 127 A C 1.733 179.314 177.584 -0.006 0.000 1.164 127 A CA 1.900 53.945 52.037 0.013 0.000 0.643 127 A CB -1.034 17.977 19.000 0.018 0.000 0.806 127 A HN 0.120 nan 8.150 nan 0.000 0.451 128 D N -0.793 119.602 120.400 -0.009 0.000 2.360 128 D HA 0.145 4.785 4.640 -0.000 0.000 0.210 128 D C 0.195 176.475 176.300 -0.035 0.000 1.047 128 D CA 0.007 53.996 54.000 -0.019 0.000 0.854 128 D CB 0.101 40.895 40.800 -0.009 0.000 0.936 128 D HN 0.124 nan 8.370 nan 0.000 0.514 129 V N 4.696 124.588 119.914 -0.036 0.000 2.539 129 V HA -0.011 4.109 4.120 -0.000 0.000 0.300 129 V C -1.849 174.187 176.094 -0.098 0.000 1.019 129 V CA -0.410 61.861 62.300 -0.048 0.000 1.160 129 V CB 0.116 31.917 31.823 -0.036 0.000 0.901 129 V HN 0.051 nan 8.190 nan 0.000 0.481 130 P HA 0.371 nan 4.420 nan 0.000 0.284 130 P C -0.689 176.508 177.300 -0.172 0.000 1.253 130 P CA -0.117 62.917 63.100 -0.110 0.000 0.800 130 P CB 1.602 33.279 31.700 -0.038 0.000 0.961 131 V N 0.028 119.769 119.914 -0.289 0.000 2.881 131 V HA 0.610 4.730 4.120 -0.000 0.000 0.316 131 V C -0.088 175.896 176.094 -0.183 0.000 1.070 131 V CA -1.147 60.948 62.300 -0.341 0.000 0.976 131 V CB 1.943 33.261 31.823 -0.841 0.000 1.038 131 V HN 0.468 nan 8.190 nan 0.000 0.446 132 K N 2.039 122.389 120.400 -0.084 0.000 2.478 132 K HA 0.491 4.811 4.320 -0.000 0.000 0.236 132 K C -1.951 174.707 176.600 0.096 0.000 1.021 132 K CA -0.559 55.721 56.287 -0.013 0.000 1.010 132 K CB 0.672 33.167 32.500 -0.008 0.000 1.331 132 K HN 0.867 nan 8.250 nan 0.000 0.470 133 Y N 4.153 124.413 120.300 -0.068 0.000 2.330 133 Y HA 0.142 4.692 4.550 -0.000 0.000 0.324 133 Y C 0.081 175.959 175.900 -0.036 0.000 1.093 133 Y CA -0.770 57.342 58.100 0.019 0.000 1.103 133 Y CB 1.595 40.184 38.460 0.215 0.000 1.183 133 Y HN 0.613 nan 8.280 nan 0.000 0.433 134 M N 3.470 122.711 119.600 -0.599 0.000 2.319 134 M HA 0.301 4.781 4.480 -0.000 0.000 0.265 134 M C 0.379 176.251 176.300 -0.714 0.000 1.068 134 M CA 1.940 56.908 55.300 -0.553 0.000 1.118 134 M CB 0.099 32.468 32.600 -0.386 0.000 1.395 134 M HN 0.871 nan 8.290 nan 0.000 0.435 135 G N 0.000 107.907 108.800 -1.488 0.000 5.446 135 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 135 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 135 G CA 0.000 nan 45.100 nan 0.000 0.502 135 G HN 0.000 nan 8.290 nan 0.000 0.925