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 3dky_1_E DATA FIRST_RESID 7 DATA SEQUENCE RYFTFLLYPE SIPSDWELKL ETLGVPMAIS PLHDKDXXXX XXXXXXXXHY DATA SEQUENCE HVLYIAKNPV TADSVRKKIK LLLGXXXXXX VQVVLNVENM YLYLTHESKD DATA SEQUENCE AIAKKKHVYD KADIKLINNF DIDRYVTLDV EEKTELFNVV VSLIRAYTLQ DATA SEQUENCE NIFDLYDFID ENGETYGLTI NLVNEVIAGK TGFMKLLFDG AYQRSKRG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.073 176.300 -0.378 0.000 0.893 7 R CA 0.000 55.888 56.100 -0.353 0.000 0.921 7 R CB 0.000 29.863 30.300 -0.729 0.000 0.687 8 Y N 0.736 120.909 120.300 -0.212 0.000 2.331 8 Y HA 0.546 5.095 4.550 -0.002 0.000 0.338 8 Y C -0.261 175.399 175.900 -0.399 0.000 0.976 8 Y CA -0.689 57.345 58.100 -0.109 0.000 1.137 8 Y CB 0.747 39.193 38.460 -0.025 0.000 1.172 8 Y HN -0.148 nan 8.280 nan 0.000 0.478 9 F N 0.037 120.161 119.950 0.290 0.000 2.631 9 F HA 0.756 5.282 4.527 -0.002 0.000 0.328 9 F C 0.161 175.988 175.800 0.045 0.000 1.067 9 F CA -1.146 56.953 58.000 0.165 0.000 0.969 9 F CB 2.168 41.263 39.000 0.159 0.000 1.332 9 F HN 0.261 nan 8.300 nan 0.000 0.490 10 T N 1.091 115.747 114.554 0.169 0.000 2.903 10 T HA 0.794 5.142 4.350 -0.002 0.000 0.299 10 T C -1.596 173.109 174.700 0.008 0.000 1.093 10 T CA -0.452 61.602 62.100 -0.076 0.000 1.002 10 T CB 1.010 69.832 68.868 -0.077 0.000 1.127 10 T HN 0.543 nan 8.240 nan 0.000 0.488 11 F N 1.341 121.334 119.950 0.072 0.000 2.789 11 F HA 0.850 5.375 4.527 -0.002 0.000 0.319 11 F C -2.411 173.374 175.800 -0.025 0.000 1.168 11 F CA -1.705 56.304 58.000 0.014 0.000 0.934 11 F CB 0.408 39.386 39.000 -0.037 0.000 1.375 11 F HN 0.426 nan 8.300 nan 0.000 0.480 12 L N 2.263 123.627 121.223 0.234 0.000 2.329 12 L HA 0.652 4.991 4.340 -0.002 0.000 0.279 12 L C -0.780 175.982 176.870 -0.179 0.000 1.014 12 L CA -0.544 54.236 54.840 -0.100 0.000 0.814 12 L CB 1.653 43.481 42.059 -0.384 0.000 1.257 12 L HN 0.582 nan 8.230 nan 0.000 0.424 13 L N 3.257 124.366 121.223 -0.189 0.000 2.296 13 L HA 0.478 4.817 4.340 -0.002 0.000 0.286 13 L C -1.102 175.558 176.870 -0.350 0.000 1.023 13 L CA -0.506 54.223 54.840 -0.185 0.000 0.812 13 L CB 1.167 43.214 42.059 -0.021 0.000 1.223 13 L HN 0.518 nan 8.230 nan 0.000 0.421 14 Y N 4.135 124.394 120.300 -0.069 0.000 2.335 14 Y HA 0.240 4.788 4.550 -0.002 0.000 0.339 14 Y C -1.520 174.285 175.900 -0.158 0.000 0.987 14 Y CA -1.758 56.280 58.100 -0.104 0.000 1.140 14 Y CB 1.227 39.642 38.460 -0.075 0.000 1.173 14 Y HN 0.489 nan 8.280 nan 0.000 0.486 15 P HA -0.199 nan 4.420 nan 0.000 0.219 15 P C 0.555 177.816 177.300 -0.065 0.000 1.146 15 P CA 1.506 64.518 63.100 -0.146 0.000 0.808 15 P CB 0.263 31.863 31.700 -0.167 0.000 0.779 16 E N -0.570 119.619 120.200 -0.017 0.000 2.435 16 E HA -0.019 4.330 4.350 -0.002 0.000 0.195 16 E C 0.944 177.539 176.600 -0.008 0.000 1.029 16 E CA 0.831 57.221 56.400 -0.016 0.000 0.865 16 E CB -0.607 29.077 29.700 -0.027 0.000 0.833 16 E HN 0.207 nan 8.360 nan 0.000 0.510 17 S N 0.613 116.318 115.700 0.009 0.000 2.809 17 S HA 0.368 4.836 4.470 -0.002 0.000 0.248 17 S C 0.108 174.715 174.600 0.012 0.000 1.071 17 S CA -0.907 57.300 58.200 0.013 0.000 1.059 17 S CB -0.902 62.309 63.200 0.019 0.000 0.923 17 S HN 0.389 nan 8.310 nan 0.000 0.516 18 I N -2.445 118.119 120.570 -0.010 0.000 2.619 18 I HA 0.715 4.884 4.170 -0.002 0.000 0.292 18 I C -3.163 172.981 176.117 0.045 0.000 1.100 18 I CA -2.660 58.641 61.300 0.003 0.000 1.043 18 I CB 1.359 39.315 38.000 -0.073 0.000 1.239 18 I HN -0.207 nan 8.210 nan 0.000 0.420 19 P HA 0.092 nan 4.420 nan 0.000 0.271 19 P C 0.706 178.149 177.300 0.239 0.000 1.233 19 P CA -0.202 62.983 63.100 0.142 0.000 0.795 19 P CB 0.545 32.327 31.700 0.135 0.000 0.936 20 S N -0.576 115.245 115.700 0.202 0.000 2.436 20 S HA -0.121 4.348 4.470 -0.002 0.000 0.228 20 S C 0.993 175.758 174.600 0.276 0.000 1.014 20 S CA 0.983 59.335 58.200 0.253 0.000 0.950 20 S CB -0.753 62.536 63.200 0.148 0.000 0.784 20 S HN 0.605 nan 8.310 nan 0.000 0.504 21 D N 1.384 121.890 120.400 0.176 0.000 2.336 21 D HA -0.032 4.606 4.640 -0.002 0.000 0.228 21 D C 1.566 177.877 176.300 0.019 0.000 1.120 21 D CA -0.376 53.656 54.000 0.054 0.000 0.839 21 D CB -0.908 39.909 40.800 0.029 0.000 0.932 21 D HN 0.690 nan 8.370 nan 0.000 0.509 22 W N 1.424 122.734 121.300 0.017 0.000 2.304 22 W HA -0.219 4.440 4.660 -0.002 0.000 0.315 22 W C 1.334 177.851 176.519 -0.003 0.000 1.233 22 W CA 1.255 58.608 57.345 0.013 0.000 1.261 22 W CB -1.119 28.357 29.460 0.026 0.000 1.150 22 W HN 0.186 nan 8.180 nan 0.000 0.494 23 E N 0.701 120.074 120.200 -1.380 0.000 2.110 23 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 23 E C 2.315 178.603 176.600 -0.521 0.000 0.988 23 E CA 1.440 57.080 56.400 -1.268 0.000 0.804 23 E CB -0.209 28.656 29.700 -1.392 0.000 0.745 23 E HN 0.185 nan 8.360 nan 0.000 0.458 24 L N 0.946 121.959 121.223 -0.350 0.000 2.179 24 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 24 L C 1.960 178.768 176.870 -0.102 0.000 1.096 24 L CA 1.501 56.234 54.840 -0.179 0.000 0.779 24 L CB -0.042 41.943 42.059 -0.123 0.000 0.922 24 L HN -0.057 nan 8.230 nan 0.000 0.443 25 K N -0.936 119.422 120.400 -0.071 0.000 2.103 25 K HA -0.056 4.263 4.320 -0.002 0.000 0.204 25 K C 2.000 178.613 176.600 0.022 0.000 1.052 25 K CA 1.063 57.350 56.287 -0.000 0.000 0.945 25 K CB -0.136 32.393 32.500 0.048 0.000 0.722 25 K HN 0.293 nan 8.250 nan 0.000 0.443 26 L N 0.844 122.080 121.223 0.021 0.000 2.131 26 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 26 L C 2.423 179.312 176.870 0.033 0.000 1.092 26 L CA 1.119 56.002 54.840 0.071 0.000 0.759 26 L CB -0.322 41.794 42.059 0.094 0.000 0.903 26 L HN 0.272 nan 8.230 nan 0.000 0.435 27 E N 0.020 120.204 120.200 -0.026 0.000 2.118 27 E HA -0.265 4.084 4.350 -0.002 0.000 0.195 27 E C 2.110 178.707 176.600 -0.004 0.000 0.992 27 E CA 1.951 58.334 56.400 -0.028 0.000 0.804 27 E CB 0.076 29.740 29.700 -0.059 0.000 0.741 27 E HN 0.555 nan 8.360 nan 0.000 0.458 28 T N -0.959 113.598 114.554 0.004 0.000 2.821 28 T HA -0.122 4.226 4.350 -0.002 0.000 0.267 28 T C 1.930 176.646 174.700 0.026 0.000 1.046 28 T CA 0.986 63.093 62.100 0.012 0.000 1.139 28 T CB -0.477 68.398 68.868 0.013 0.000 0.871 28 T HN 0.196 nan 8.240 nan 0.000 0.454 29 L N 1.085 122.337 121.223 0.049 0.000 2.357 29 L HA 0.013 4.351 4.340 -0.002 0.000 0.220 29 L C 2.514 179.407 176.870 0.037 0.000 1.123 29 L CA 1.214 56.094 54.840 0.068 0.000 0.782 29 L CB -1.057 41.086 42.059 0.139 0.000 0.910 29 L HN 0.723 nan 8.230 nan 0.000 0.442 30 G N -1.098 107.712 108.800 0.017 0.000 2.234 30 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.260 30 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.260 30 G C 0.374 175.264 174.900 -0.018 0.000 0.987 30 G CA 0.208 45.309 45.100 0.002 0.000 0.625 30 G HN 0.147 nan 8.290 nan 0.000 0.532 31 V N 2.817 122.700 119.914 -0.051 0.000 2.583 31 V HA 0.462 4.581 4.120 -0.002 0.000 0.287 31 V C -1.633 174.405 176.094 -0.094 0.000 1.051 31 V CA -1.256 60.957 62.300 -0.144 0.000 1.010 31 V CB 1.529 33.099 31.823 -0.421 0.000 0.988 31 V HN 0.140 nan 8.190 nan 0.000 0.478 32 P HA 0.391 nan 4.420 nan 0.000 0.276 32 P C -0.675 176.736 177.300 0.186 0.000 1.235 32 P CA -0.043 63.142 63.100 0.142 0.000 0.772 32 P CB 0.540 32.380 31.700 0.232 0.000 0.871 33 M N 2.007 121.683 119.600 0.127 0.000 2.572 33 M HA 0.698 5.176 4.480 -0.002 0.000 0.299 33 M C -0.855 175.232 176.300 -0.354 0.000 1.205 33 M CA -0.744 54.522 55.300 -0.057 0.000 0.876 33 M CB 2.774 35.366 32.600 -0.014 0.000 1.728 33 M HN 0.234 nan 8.290 nan 0.000 0.458 34 A N 2.944 125.356 122.820 -0.680 0.000 2.343 34 A HA 0.882 5.201 4.320 -0.002 0.000 0.316 34 A C -1.127 176.218 177.584 -0.398 0.000 1.104 34 A CA -0.612 50.997 52.037 -0.714 0.000 0.768 34 A CB 0.678 18.966 19.000 -1.186 0.000 1.213 34 A HN 0.815 nan 8.150 nan 0.000 0.456 35 I N 2.396 122.804 120.570 -0.271 0.000 2.406 35 I HA 0.310 4.479 4.170 -0.002 0.000 0.290 35 I C 0.802 176.827 176.117 -0.153 0.000 0.999 35 I CA -0.571 60.623 61.300 -0.175 0.000 1.124 35 I CB 2.180 40.111 38.000 -0.115 0.000 1.289 35 I HN 0.748 nan 8.210 nan 0.000 0.441 36 S N 5.650 121.293 115.700 -0.094 0.000 2.587 36 S HA 0.343 4.812 4.470 -0.002 0.000 0.260 36 S C -2.493 172.128 174.600 0.035 0.000 1.353 36 S CA -0.987 57.177 58.200 -0.059 0.000 0.995 36 S CB -0.148 63.058 63.200 0.009 0.000 0.912 36 S HN 0.330 nan 8.310 nan 0.000 0.568 37 P HA 0.122 nan 4.420 nan 0.000 0.270 37 P C -0.213 177.092 177.300 0.009 0.000 1.223 37 P CA -0.626 62.482 63.100 0.014 0.000 0.785 37 P CB 0.275 31.936 31.700 -0.065 0.000 0.923 38 L N 3.336 124.627 121.223 0.115 0.000 2.698 38 L HA -0.044 4.295 4.340 -0.002 0.000 0.272 38 L C 0.631 177.334 176.870 -0.279 0.000 1.154 38 L CA 0.223 54.959 54.840 -0.174 0.000 0.964 38 L CB -0.530 41.444 42.059 -0.142 0.000 1.272 38 L HN 0.427 nan 8.230 nan 0.000 0.483 39 H N 4.435 123.152 119.070 -0.588 0.000 3.392 39 H HA -0.029 4.525 4.556 -0.002 0.000 0.253 39 H C 0.166 175.439 175.328 -0.092 0.000 1.682 39 H CA -0.004 55.742 56.048 -0.505 0.000 1.535 39 H CB 0.215 29.427 29.762 -0.917 0.000 1.823 39 H HN 0.741 nan 8.280 nan 0.000 0.576 40 D N 0.097 120.600 120.400 0.173 0.000 2.388 40 D HA -0.055 4.584 4.640 -0.002 0.000 0.208 40 D C 0.720 177.115 176.300 0.159 0.000 1.035 40 D CA 0.212 54.299 54.000 0.145 0.000 0.875 40 D CB 0.212 41.051 40.800 0.066 0.000 0.984 40 D HN 0.223 nan 8.370 nan 0.000 0.508 41 K N 0.684 121.199 120.400 0.192 0.000 2.811 41 K HA 0.178 4.497 4.320 -0.002 0.000 0.217 41 K C -0.652 175.964 176.600 0.026 0.000 1.115 41 K CA -0.358 55.900 56.287 -0.049 0.000 1.179 41 K CB 0.352 32.565 32.500 -0.478 0.000 0.994 41 K HN 0.133 nan 8.250 nan 0.000 0.464 56 Y N 0.455 120.493 120.300 -0.436 0.000 2.429 56 Y HA 0.429 4.977 4.550 -0.002 0.000 0.342 56 Y C 0.338 175.953 175.900 -0.474 0.000 1.004 56 Y CA -0.527 57.314 58.100 -0.432 0.000 1.075 56 Y CB 1.492 39.777 38.460 -0.292 0.000 1.214 56 Y HN 0.505 nan 8.280 nan 0.000 0.455 57 H N 2.143 121.126 119.070 -0.144 0.000 2.467 57 H HA 0.572 5.127 4.556 -0.002 0.000 0.326 57 H C -0.987 174.233 175.328 -0.179 0.000 1.094 57 H CA -0.433 55.506 56.048 -0.182 0.000 1.253 57 H CB 1.605 31.200 29.762 -0.279 0.000 1.439 57 H HN 0.354 nan 8.280 nan 0.000 0.479 58 V N 5.064 124.884 119.914 -0.156 0.000 2.495 58 V HA 0.245 4.364 4.120 -0.002 0.000 0.298 58 V C 0.173 176.025 176.094 -0.404 0.000 1.031 58 V CA -0.836 61.260 62.300 -0.339 0.000 0.871 58 V CB 2.545 34.037 31.823 -0.552 0.000 0.988 58 V HN 0.533 nan 8.190 nan 0.000 0.432 59 L N 5.294 126.348 121.223 -0.282 0.000 2.276 59 L HA 0.552 4.890 4.340 -0.002 0.000 0.286 59 L C -1.578 175.268 176.870 -0.040 0.000 1.024 59 L CA -0.624 54.115 54.840 -0.168 0.000 0.826 59 L CB 0.878 42.803 42.059 -0.223 0.000 1.211 59 L HN 0.828 nan 8.230 nan 0.000 0.422 60 Y N 6.836 127.113 120.300 -0.038 0.000 2.326 60 Y HA 0.503 5.052 4.550 -0.002 0.000 0.331 60 Y C -0.523 175.563 175.900 0.311 0.000 0.962 60 Y CA -1.267 56.895 58.100 0.104 0.000 1.167 60 Y CB 1.258 39.750 38.460 0.054 0.000 1.148 60 Y HN 0.495 nan 8.280 nan 0.000 0.463 61 I N 4.046 124.731 120.570 0.192 0.000 2.359 61 I HA 0.870 5.039 4.170 -0.002 0.000 0.284 61 I C -0.165 175.965 176.117 0.022 0.000 1.018 61 I CA -0.751 60.711 61.300 0.271 0.000 1.173 61 I CB 1.054 39.335 38.000 0.467 0.000 1.326 61 I HN 0.712 nan 8.210 nan 0.000 0.462 62 A N 5.940 128.852 122.820 0.153 0.000 2.425 62 A HA 0.243 4.561 4.320 -0.002 0.000 0.242 62 A C 1.230 178.827 177.584 0.021 0.000 1.077 62 A CA -0.242 51.858 52.037 0.106 0.000 0.781 62 A CB 0.510 19.703 19.000 0.323 0.000 1.020 62 A HN 0.949 nan 8.150 nan 0.000 0.494 63 K N 0.284 120.690 120.400 0.010 0.000 2.002 63 K HA -0.115 4.204 4.320 -0.002 0.000 0.209 63 K C 0.166 176.763 176.600 -0.005 0.000 1.048 63 K CA 1.419 57.703 56.287 -0.004 0.000 0.930 63 K CB -0.092 32.410 32.500 0.002 0.000 0.714 63 K HN 0.788 nan 8.250 nan 0.000 0.438 64 N N -0.303 118.410 118.700 0.022 0.000 2.402 64 N HA 0.273 5.012 4.740 -0.002 0.000 0.294 64 N C -2.790 172.747 175.510 0.044 0.000 1.203 64 N CA -1.810 51.252 53.050 0.018 0.000 0.838 64 N CB 1.354 39.856 38.487 0.024 0.000 1.306 64 N HN -0.208 nan 8.380 nan 0.000 0.510 65 P HA -0.008 nan 4.420 nan 0.000 0.259 65 P C -0.278 177.084 177.300 0.104 0.000 1.211 65 P CA 0.103 63.235 63.100 0.053 0.000 0.810 65 P CB 0.180 31.894 31.700 0.025 0.000 0.815 66 V N 1.340 121.370 119.914 0.194 0.000 3.158 66 V HA 0.820 4.939 4.120 -0.002 0.000 0.315 66 V C 0.130 176.391 176.094 0.278 0.000 1.148 66 V CA -0.812 61.599 62.300 0.184 0.000 1.042 66 V CB 1.804 33.705 31.823 0.130 0.000 1.101 66 V HN 0.447 nan 8.190 nan 0.000 0.448 67 T N -1.020 113.630 114.554 0.159 0.000 2.874 67 T HA 0.663 5.011 4.350 -0.002 0.000 0.281 67 T C 1.315 176.095 174.700 0.133 0.000 0.994 67 T CA 0.126 62.324 62.100 0.163 0.000 1.015 67 T CB 1.283 70.198 68.868 0.079 0.000 1.028 67 T HN 1.663 nan 8.240 nan 0.000 0.523 68 A N 1.295 124.235 122.820 0.200 0.000 1.892 68 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 68 A C 1.851 179.411 177.584 -0.040 0.000 1.188 68 A CA 2.077 54.204 52.037 0.149 0.000 0.631 68 A CB -1.125 17.972 19.000 0.161 0.000 0.822 68 A HN 0.897 nan 8.150 nan 0.000 0.447 69 D N -0.472 119.914 120.400 -0.024 0.000 2.277 69 D HA -0.046 4.592 4.640 -0.002 0.000 0.208 69 D C 2.296 178.541 176.300 -0.092 0.000 0.962 69 D CA 1.285 55.252 54.000 -0.056 0.000 0.865 69 D CB -0.280 40.505 40.800 -0.025 0.000 0.939 69 D HN 0.592 nan 8.370 nan 0.000 0.510 70 S N -0.262 115.383 115.700 -0.092 0.000 2.423 70 S HA -0.086 4.383 4.470 -0.002 0.000 0.231 70 S C 2.021 176.523 174.600 -0.163 0.000 1.014 70 S CA 0.479 58.623 58.200 -0.094 0.000 0.965 70 S CB -0.467 62.703 63.200 -0.050 0.000 0.785 70 S HN 0.091 nan 8.310 nan 0.000 0.495 71 V N 2.019 121.758 119.914 -0.291 0.000 2.302 71 V HA -0.004 4.115 4.120 -0.002 0.000 0.243 71 V C 2.888 178.765 176.094 -0.363 0.000 1.036 71 V CA 1.824 63.860 62.300 -0.441 0.000 1.020 71 V CB -0.747 30.604 31.823 -0.787 0.000 0.657 71 V HN 0.462 nan 8.190 nan 0.000 0.453 72 R N 0.216 120.543 120.500 -0.290 0.000 2.117 72 R HA -0.218 4.120 4.340 -0.002 0.000 0.243 72 R C 2.246 178.422 176.300 -0.207 0.000 1.143 72 R CA 1.870 57.821 56.100 -0.249 0.000 0.968 72 R CB -0.105 30.104 30.300 -0.153 0.000 0.863 72 R HN 0.480 nan 8.270 nan 0.000 0.444 73 K N -0.441 119.867 120.400 -0.155 0.000 2.262 73 K HA -0.049 4.269 4.320 -0.002 0.000 0.200 73 K C 1.963 178.500 176.600 -0.106 0.000 1.049 73 K CA 0.565 56.785 56.287 -0.111 0.000 0.979 73 K CB 0.080 32.535 32.500 -0.075 0.000 0.773 73 K HN 0.081 nan 8.250 nan 0.000 0.474 74 K N 1.015 121.341 120.400 -0.123 0.000 2.097 74 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 74 K C 1.827 178.369 176.600 -0.098 0.000 1.049 74 K CA 0.913 57.148 56.287 -0.087 0.000 0.933 74 K CB 0.196 32.654 32.500 -0.071 0.000 0.717 74 K HN 0.005 nan 8.250 nan 0.000 0.442 75 I N 1.194 121.651 120.570 -0.188 0.000 2.584 75 I HA -0.149 4.019 4.170 -0.002 0.000 0.255 75 I C 1.901 177.924 176.117 -0.156 0.000 1.145 75 I CA 1.092 62.265 61.300 -0.212 0.000 1.462 75 I CB -0.624 37.092 38.000 -0.473 0.000 1.102 75 I HN 0.147 nan 8.210 nan 0.000 0.433 76 K N 0.625 120.936 120.400 -0.150 0.000 1.985 76 K HA -0.142 4.177 4.320 -0.002 0.000 0.210 76 K C 1.610 178.175 176.600 -0.058 0.000 1.047 76 K CA 1.169 57.397 56.287 -0.099 0.000 0.932 76 K CB -0.300 32.147 32.500 -0.089 0.000 0.716 76 K HN 0.081 nan 8.250 nan 0.000 0.439 77 L N 1.406 122.599 121.223 -0.051 0.000 2.834 77 L HA -0.067 4.271 4.340 -0.002 0.000 0.252 77 L C 1.469 178.330 176.870 -0.014 0.000 1.152 77 L CA 0.907 55.731 54.840 -0.028 0.000 0.898 77 L CB -0.240 41.803 42.059 -0.025 0.000 1.078 77 L HN 0.277 nan 8.230 nan 0.000 0.439 78 L N -2.259 118.955 121.223 -0.015 0.000 3.076 78 L HA 0.231 4.569 4.340 -0.002 0.000 0.271 78 L C 1.052 177.939 176.870 0.027 0.000 1.152 78 L CA 0.630 55.476 54.840 0.009 0.000 0.996 78 L CB 0.537 42.605 42.059 0.015 0.000 1.453 78 L HN 0.229 nan 8.230 nan 0.000 0.571 79 L N -0.731 120.500 121.223 0.012 0.000 3.284 79 L HA 0.459 4.797 4.340 -0.002 0.000 0.294 79 L C 0.597 177.478 176.870 0.017 0.000 1.183 79 L CA 0.466 55.327 54.840 0.036 0.000 1.056 79 L CB 1.346 43.430 42.059 0.041 0.000 1.513 79 L HN 0.286 nan 8.230 nan 0.000 0.601 88 Q N 1.987 121.896 119.800 0.182 0.000 2.214 88 Q HA 0.705 5.043 4.340 -0.002 0.000 0.251 88 Q C -0.219 175.880 176.000 0.164 0.000 0.936 88 Q CA -0.535 55.348 55.803 0.133 0.000 0.894 88 Q CB 2.596 31.370 28.738 0.060 0.000 1.252 88 Q HN 0.619 nan 8.270 nan 0.000 0.448 89 V N 2.558 122.524 119.914 0.087 0.000 2.432 89 V HA 0.328 4.447 4.120 -0.002 0.000 0.275 89 V C -0.626 175.430 176.094 -0.063 0.000 1.043 89 V CA -0.538 61.731 62.300 -0.050 0.000 0.925 89 V CB 1.015 32.765 31.823 -0.122 0.000 0.985 89 V HN 0.602 nan 8.190 nan 0.000 0.466 90 V N 8.061 127.930 119.914 -0.075 0.000 2.530 90 V HA 0.172 4.290 4.120 -0.002 0.000 0.282 90 V C 0.826 176.904 176.094 -0.026 0.000 1.048 90 V CA 0.030 62.310 62.300 -0.032 0.000 0.997 90 V CB 1.257 33.088 31.823 0.013 0.000 0.987 90 V HN 0.947 nan 8.190 nan 0.000 0.477 91 L N 3.078 124.275 121.223 -0.042 0.000 2.316 91 L HA 0.333 4.672 4.340 -0.002 0.000 0.207 91 L C 0.933 177.765 176.870 -0.063 0.000 1.070 91 L CA 0.678 55.498 54.840 -0.032 0.000 0.820 91 L CB -0.291 41.754 42.059 -0.024 0.000 0.992 91 L HN 0.625 nan 8.230 nan 0.000 0.466 92 N N -0.355 118.296 118.700 -0.082 0.000 2.573 92 N HA 0.214 4.952 4.740 -0.002 0.000 0.262 92 N C 0.530 175.962 175.510 -0.129 0.000 1.029 92 N CA -0.185 52.808 53.050 -0.095 0.000 0.882 92 N CB 1.524 39.983 38.487 -0.046 0.000 1.204 92 N HN -0.153 nan 8.380 nan 0.000 0.519 93 V N 2.578 122.350 119.914 -0.238 0.000 2.407 93 V HA -0.159 3.959 4.120 -0.002 0.000 0.248 93 V C 2.176 178.191 176.094 -0.131 0.000 1.055 93 V CA 1.660 63.799 62.300 -0.268 0.000 1.049 93 V CB -0.449 31.085 31.823 -0.482 0.000 0.662 93 V HN 0.708 nan 8.190 nan 0.000 0.455 94 E N 0.541 120.683 120.200 -0.095 0.000 2.106 94 E HA -0.270 4.078 4.350 -0.002 0.000 0.192 94 E C 2.102 178.731 176.600 0.049 0.000 0.984 94 E CA 1.564 57.945 56.400 -0.031 0.000 0.806 94 E CB -0.097 29.587 29.700 -0.028 0.000 0.750 94 E HN 0.714 nan 8.360 nan 0.000 0.458 95 N N -0.126 118.589 118.700 0.025 0.000 2.188 95 N HA -0.187 4.551 4.740 -0.002 0.000 0.184 95 N C 1.830 177.387 175.510 0.078 0.000 1.018 95 N CA 1.238 54.320 53.050 0.054 0.000 0.858 95 N CB -0.058 38.447 38.487 0.029 0.000 0.989 95 N HN 0.066 nan 8.380 nan 0.000 0.426 96 M N -0.804 118.814 119.600 0.030 0.000 2.319 96 M HA -0.014 4.464 4.480 -0.002 0.000 0.265 96 M C 1.547 177.875 176.300 0.047 0.000 1.068 96 M CA 1.238 56.541 55.300 0.006 0.000 1.118 96 M CB -0.511 32.054 32.600 -0.059 0.000 1.395 96 M HN 0.357 nan 8.290 nan 0.000 0.435 97 Y N -0.318 119.959 120.300 -0.039 0.000 2.314 97 Y HA -0.065 4.483 4.550 -0.002 0.000 0.293 97 Y C 1.562 177.459 175.900 -0.005 0.000 1.129 97 Y CA 1.587 59.666 58.100 -0.035 0.000 1.201 97 Y CB -0.020 38.434 38.460 -0.010 0.000 0.999 97 Y HN 0.219 nan 8.280 nan 0.000 0.541 98 L N -1.207 120.139 121.223 0.205 0.000 2.217 98 L HA -0.189 4.150 4.340 -0.002 0.000 0.211 98 L C 1.946 178.843 176.870 0.045 0.000 1.107 98 L CA 1.000 55.916 54.840 0.127 0.000 0.783 98 L CB -0.566 41.573 42.059 0.133 0.000 0.919 98 L HN 0.276 nan 8.230 nan 0.000 0.442 99 Y N 0.554 120.815 120.300 -0.065 0.000 2.373 99 Y HA -0.138 4.411 4.550 -0.002 0.000 0.293 99 Y C 2.187 177.953 175.900 -0.223 0.000 1.129 99 Y CA 0.987 59.021 58.100 -0.110 0.000 1.226 99 Y CB -0.074 38.303 38.460 -0.138 0.000 1.000 99 Y HN 0.039 nan 8.280 nan 0.000 0.549 100 L N -0.534 120.638 121.223 -0.086 0.000 2.189 100 L HA -0.220 4.119 4.340 -0.002 0.000 0.214 100 L C 1.622 178.403 176.870 -0.148 0.000 1.097 100 L CA 1.955 56.705 54.840 -0.150 0.000 0.764 100 L CB -0.858 41.027 42.059 -0.289 0.000 0.900 100 L HN 0.329 nan 8.230 nan 0.000 0.436 101 T N -5.842 108.612 114.554 -0.166 0.000 3.129 101 T HA 0.166 4.514 4.350 -0.002 0.000 0.267 101 T C 0.354 175.042 174.700 -0.020 0.000 1.018 101 T CA -0.424 61.628 62.100 -0.081 0.000 0.903 101 T CB -0.230 68.613 68.868 -0.042 0.000 1.067 101 T HN 0.332 nan 8.240 nan 0.000 0.549 102 H N 1.350 120.347 119.070 -0.121 0.000 2.822 102 H HA -0.147 4.408 4.556 -0.002 0.000 0.295 102 H C 0.473 175.726 175.328 -0.126 0.000 1.151 102 H CA 1.037 56.955 56.048 -0.216 0.000 1.151 102 H CB -1.341 28.346 29.762 -0.125 0.000 1.343 102 H HN 0.582 nan 8.280 nan 0.000 0.382 103 E N 0.286 120.491 120.200 0.008 0.000 2.496 103 E HA 0.106 4.454 4.350 -0.002 0.000 0.200 103 E C 0.408 177.032 176.600 0.039 0.000 1.016 103 E CA 0.355 56.768 56.400 0.022 0.000 0.962 103 E CB 0.637 30.351 29.700 0.023 0.000 1.071 103 E HN 0.441 nan 8.360 nan 0.000 0.457 104 S N -0.462 115.268 115.700 0.049 0.000 2.730 104 S HA 0.314 4.783 4.470 -0.002 0.000 0.284 104 S C 0.971 175.614 174.600 0.071 0.000 1.153 104 S CA -0.826 57.421 58.200 0.079 0.000 0.995 104 S CB 2.183 65.465 63.200 0.136 0.000 1.058 104 S HN -0.053 nan 8.310 nan 0.000 0.552 105 K N 0.809 121.251 120.400 0.070 0.000 2.026 105 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 105 K C 1.792 178.433 176.600 0.069 0.000 1.048 105 K CA 1.977 58.298 56.287 0.057 0.000 0.929 105 K CB -0.459 32.070 32.500 0.048 0.000 0.713 105 K HN 0.812 nan 8.250 nan 0.000 0.439 106 D N 0.800 121.259 120.400 0.099 0.000 2.103 106 D HA -0.228 4.411 4.640 -0.002 0.000 0.190 106 D C 1.727 178.099 176.300 0.121 0.000 0.997 106 D CA 1.841 55.913 54.000 0.121 0.000 0.833 106 D CB -0.597 40.300 40.800 0.163 0.000 0.961 106 D HN 0.202 nan 8.370 nan 0.000 0.447 107 A N 0.312 123.210 122.820 0.131 0.000 1.968 107 A HA 0.042 4.361 4.320 -0.002 0.000 0.217 107 A C 2.568 180.159 177.584 0.011 0.000 1.169 107 A CA 0.746 52.819 52.037 0.060 0.000 0.638 107 A CB -0.708 18.288 19.000 -0.007 0.000 0.812 107 A HN 0.269 nan 8.150 nan 0.000 0.446 108 I N -0.283 120.300 120.570 0.022 0.000 2.315 108 I HA -0.237 3.932 4.170 -0.002 0.000 0.248 108 I C 2.763 178.882 176.117 0.004 0.000 1.117 108 I CA 1.069 62.373 61.300 0.006 0.000 1.404 108 I CB -0.139 37.869 38.000 0.013 0.000 1.071 108 I HN 0.340 nan 8.210 nan 0.000 0.419 109 A N 0.036 122.866 122.820 0.017 0.000 2.067 109 A HA -0.073 4.245 4.320 -0.002 0.000 0.217 109 A C 2.084 179.676 177.584 0.013 0.000 1.156 109 A CA 0.893 52.940 52.037 0.016 0.000 0.683 109 A CB -0.228 18.787 19.000 0.024 0.000 0.808 109 A HN 0.270 nan 8.150 nan 0.000 0.455 110 K N -0.620 119.788 120.400 0.014 0.000 2.417 110 K HA 0.121 4.440 4.320 -0.002 0.000 0.196 110 K C -0.154 176.432 176.600 -0.023 0.000 1.023 110 K CA -0.032 56.259 56.287 0.007 0.000 1.122 110 K CB 0.047 32.564 32.500 0.028 0.000 0.850 110 K HN 0.354 nan 8.250 nan 0.000 0.521 111 K N 1.205 121.587 120.400 -0.030 0.000 3.016 111 K HA -0.206 4.112 4.320 -0.002 0.000 0.262 111 K C -0.917 175.634 176.600 -0.081 0.000 1.043 111 K CA 0.768 57.029 56.287 -0.044 0.000 0.761 111 K CB -0.936 31.548 32.500 -0.027 0.000 1.230 111 K HN 0.183 nan 8.250 nan 0.000 0.485 112 K N 0.685 120.995 120.400 -0.149 0.000 2.258 112 K HA 0.037 4.356 4.320 -0.002 0.000 0.264 112 K C 0.388 176.847 176.600 -0.234 0.000 1.007 112 K CA -0.507 55.596 56.287 -0.306 0.000 0.941 112 K CB 0.378 32.430 32.500 -0.746 0.000 0.966 112 K HN 0.177 nan 8.250 nan 0.000 0.480 113 H N 2.886 121.778 119.070 -0.297 0.000 3.253 113 H HA -0.003 4.551 4.556 -0.002 0.000 0.250 113 H C -0.625 174.567 175.328 -0.227 0.000 1.051 113 H CA -0.328 55.576 56.048 -0.240 0.000 1.458 113 H CB 0.029 29.634 29.762 -0.261 0.000 1.549 113 H HN 0.141 nan 8.280 nan 0.000 0.506 114 V N 7.550 127.172 119.914 -0.485 0.000 2.599 114 V HA -0.115 4.003 4.120 -0.002 0.000 0.300 114 V C -0.003 175.730 176.094 -0.602 0.000 1.034 114 V CA 0.612 62.703 62.300 -0.348 0.000 1.115 114 V CB -0.472 31.227 31.823 -0.207 0.000 0.934 114 V HN 0.575 nan 8.190 nan 0.000 0.485 115 Y N 1.582 121.711 120.300 -0.285 0.000 2.545 115 Y HA 0.370 4.919 4.550 -0.002 0.000 0.324 115 Y C 0.592 176.407 175.900 -0.142 0.000 1.220 115 Y CA -0.968 56.988 58.100 -0.239 0.000 1.290 115 Y CB 0.686 39.012 38.460 -0.223 0.000 1.355 115 Y HN 0.519 nan 8.280 nan 0.000 0.516 116 D N 1.388 121.849 120.400 0.102 0.000 2.339 116 D HA 0.028 4.667 4.640 -0.002 0.000 0.256 116 D C 0.598 176.923 176.300 0.042 0.000 1.214 116 D CA -0.141 53.889 54.000 0.049 0.000 0.877 116 D CB 0.882 41.714 40.800 0.053 0.000 1.111 116 D HN 0.679 nan 8.370 nan 0.000 0.478 117 K N 2.795 123.209 120.400 0.024 0.000 2.442 117 K HA -0.061 4.258 4.320 -0.002 0.000 0.198 117 K C 1.279 177.893 176.600 0.023 0.000 1.042 117 K CA 0.784 57.079 56.287 0.014 0.000 0.958 117 K CB 0.082 32.604 32.500 0.036 0.000 0.766 117 K HN 0.217 nan 8.250 nan 0.000 0.474 118 A N 1.613 124.450 122.820 0.030 0.000 2.119 118 A HA -0.076 4.243 4.320 -0.002 0.000 0.216 118 A C 1.292 178.894 177.584 0.029 0.000 1.152 118 A CA 1.075 53.131 52.037 0.032 0.000 0.708 118 A CB -0.068 18.951 19.000 0.031 0.000 0.805 118 A HN 0.298 nan 8.150 nan 0.000 0.460 119 D N -0.243 120.175 120.400 0.030 0.000 2.348 119 D HA 0.120 4.758 4.640 -0.002 0.000 0.211 119 D C 0.530 176.835 176.300 0.008 0.000 0.998 119 D CA 0.070 54.092 54.000 0.038 0.000 0.873 119 D CB 0.045 40.888 40.800 0.071 0.000 0.925 119 D HN 0.414 nan 8.370 nan 0.000 0.524 120 I N 1.827 122.381 120.570 -0.026 0.000 2.775 120 I HA -0.109 4.060 4.170 -0.002 0.000 0.290 120 I C 0.575 176.657 176.117 -0.059 0.000 1.203 120 I CA 0.821 62.073 61.300 -0.080 0.000 1.433 120 I CB 0.318 38.240 38.000 -0.129 0.000 1.354 120 I HN -0.376 nan 8.210 nan 0.000 0.579 121 K N 7.504 127.846 120.400 -0.096 0.000 2.323 121 K HA 0.575 4.894 4.320 -0.002 0.000 0.259 121 K C -1.206 175.333 176.600 -0.102 0.000 0.947 121 K CA -0.647 55.584 56.287 -0.093 0.000 0.819 121 K CB 1.899 34.319 32.500 -0.134 0.000 1.109 121 K HN 0.425 nan 8.250 nan 0.000 0.429 122 L N 4.785 125.984 121.223 -0.040 0.000 2.277 122 L HA 0.369 4.707 4.340 -0.002 0.000 0.284 122 L C -0.299 176.578 176.870 0.011 0.000 1.028 122 L CA -0.853 53.996 54.840 0.014 0.000 0.835 122 L CB 0.464 42.603 42.059 0.132 0.000 1.215 122 L HN 0.388 nan 8.230 nan 0.000 0.425 123 I N 3.423 123.986 120.570 -0.013 0.000 2.472 123 I HA 0.132 4.300 4.170 -0.002 0.000 0.290 123 I C 0.874 177.025 176.117 0.056 0.000 1.016 123 I CA -0.149 61.146 61.300 -0.009 0.000 1.348 123 I CB 0.801 38.778 38.000 -0.038 0.000 1.417 123 I HN 0.678 nan 8.210 nan 0.000 0.521 124 N N 4.496 123.217 118.700 0.034 0.000 2.721 124 N HA -0.277 4.462 4.740 -0.002 0.000 0.249 124 N C -0.069 175.487 175.510 0.077 0.000 1.072 124 N CA 1.120 54.197 53.050 0.044 0.000 0.710 124 N CB -1.209 37.297 38.487 0.033 0.000 0.993 124 N HN 0.828 nan 8.380 nan 0.000 0.547 125 N N -2.486 116.270 118.700 0.094 0.000 2.815 125 N HA -0.232 4.506 4.740 -0.002 0.000 0.249 125 N C -0.338 175.255 175.510 0.139 0.000 1.114 125 N CA 0.673 53.780 53.050 0.095 0.000 0.717 125 N CB -1.519 36.994 38.487 0.045 0.000 1.074 125 N HN 0.455 nan 8.380 nan 0.000 0.555 126 F N 1.591 121.576 119.950 0.058 0.000 2.629 126 F HA 0.099 4.624 4.527 -0.002 0.000 0.377 126 F C 0.687 176.545 175.800 0.097 0.000 1.101 126 F CA 0.559 58.620 58.000 0.102 0.000 1.301 126 F CB 0.460 39.518 39.000 0.097 0.000 1.062 126 F HN 0.114 nan 8.300 nan 0.000 0.583 127 D N 6.037 126.338 120.400 -0.166 0.000 2.479 127 D HA 0.112 4.751 4.640 -0.002 0.000 0.246 127 D C 0.485 176.654 176.300 -0.218 0.000 1.336 127 D CA -0.493 53.467 54.000 -0.066 0.000 0.967 127 D CB 0.849 41.626 40.800 -0.039 0.000 1.275 127 D HN 0.434 nan 8.370 nan 0.000 0.577 128 I N 2.999 123.406 120.570 -0.272 0.000 2.530 128 I HA -0.175 3.994 4.170 -0.002 0.000 0.257 128 I C 1.187 177.227 176.117 -0.128 0.000 1.179 128 I CA 1.498 62.519 61.300 -0.465 0.000 1.440 128 I CB -0.042 37.358 38.000 -1.000 0.000 1.087 128 I HN 0.395 nan 8.210 nan 0.000 0.440 129 D N 1.077 121.419 120.400 -0.095 0.000 2.149 129 D HA -0.182 4.457 4.640 -0.002 0.000 0.198 129 D C 1.718 178.014 176.300 -0.007 0.000 0.990 129 D CA 1.135 55.110 54.000 -0.042 0.000 0.839 129 D CB -0.271 40.501 40.800 -0.048 0.000 0.948 129 D HN 0.514 nan 8.370 nan 0.000 0.460 130 R N -0.146 120.338 120.500 -0.027 0.000 2.514 130 R HA 0.008 4.346 4.340 -0.002 0.000 0.216 130 R C 0.272 176.296 176.300 -0.460 0.000 1.295 130 R CA 0.414 56.385 56.100 -0.217 0.000 1.246 130 R CB -0.831 29.282 30.300 -0.312 0.000 1.057 130 R HN 0.360 nan 8.270 nan 0.000 0.490 131 Y N -1.215 118.985 120.300 -0.167 0.000 2.728 131 Y HA 0.144 4.692 4.550 -0.002 0.000 0.256 131 Y C 0.660 176.492 175.900 -0.114 0.000 1.112 131 Y CA -0.958 57.058 58.100 -0.141 0.000 1.240 131 Y CB 1.139 39.490 38.460 -0.182 0.000 1.337 131 Y HN 0.016 nan 8.280 nan 0.000 0.559 132 V N -0.594 119.342 119.914 0.036 0.000 2.346 132 V HA 0.165 4.284 4.120 -0.002 0.000 0.320 132 V C 0.676 176.763 176.094 -0.012 0.000 1.663 132 V CA -0.237 62.065 62.300 0.002 0.000 1.667 132 V CB -0.892 30.925 31.823 -0.010 0.000 1.465 132 V HN 0.302 nan 8.190 nan 0.000 0.524 133 T N 2.579 117.123 114.554 -0.016 0.000 2.906 133 T HA 0.318 4.667 4.350 -0.002 0.000 0.320 133 T C 0.093 174.788 174.700 -0.010 0.000 1.088 133 T CA -0.112 61.975 62.100 -0.021 0.000 1.120 133 T CB 0.263 69.117 68.868 -0.023 0.000 1.000 133 T HN 0.551 nan 8.240 nan 0.000 0.550 134 L N 3.166 124.384 121.223 -0.008 0.000 2.418 134 L HA 0.340 4.679 4.340 -0.002 0.000 0.265 134 L C 0.681 177.549 176.870 -0.003 0.000 1.143 134 L CA -1.147 53.692 54.840 -0.002 0.000 0.809 134 L CB 0.428 42.488 42.059 0.000 0.000 1.124 134 L HN 0.684 nan 8.230 nan 0.000 0.456 135 D N 0.826 121.226 120.400 0.000 0.000 2.478 135 D HA -0.032 4.607 4.640 -0.002 0.000 0.234 135 D C 1.166 177.464 176.300 -0.004 0.000 1.154 135 D CA -0.100 53.900 54.000 -0.001 0.000 0.874 135 D CB 1.275 42.076 40.800 0.002 0.000 1.198 135 D HN 0.184 nan 8.370 nan 0.000 0.455 136 V N 1.965 121.874 119.914 -0.007 0.000 2.407 136 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 136 V C 2.145 178.231 176.094 -0.013 0.000 1.055 136 V CA 1.651 63.942 62.300 -0.014 0.000 1.049 136 V CB -0.359 31.454 31.823 -0.016 0.000 0.662 136 V HN 0.506 nan 8.190 nan 0.000 0.455 137 E N 0.009 120.206 120.200 -0.006 0.000 2.077 137 E HA -0.239 4.109 4.350 -0.002 0.000 0.193 137 E C 2.010 178.612 176.600 0.004 0.000 0.989 137 E CA 1.155 57.554 56.400 -0.002 0.000 0.800 137 E CB -0.446 29.256 29.700 0.003 0.000 0.746 137 E HN 0.683 nan 8.360 nan 0.000 0.452 138 E N 1.256 121.460 120.200 0.007 0.000 2.070 138 E HA -0.225 4.124 4.350 -0.002 0.000 0.197 138 E C 2.151 178.762 176.600 0.018 0.000 1.004 138 E CA 1.393 57.801 56.400 0.014 0.000 0.805 138 E CB -0.163 29.545 29.700 0.014 0.000 0.744 138 E HN 0.187 nan 8.360 nan 0.000 0.451 139 K N 0.344 120.748 120.400 0.007 0.000 2.044 139 K HA -0.189 4.129 4.320 -0.002 0.000 0.210 139 K C 2.164 178.772 176.600 0.014 0.000 1.049 139 K CA 2.158 58.448 56.287 0.004 0.000 0.927 139 K CB -0.111 32.374 32.500 -0.026 0.000 0.713 139 K HN 0.108 nan 8.250 nan 0.000 0.443 140 T N 0.396 114.945 114.554 -0.008 0.000 2.708 140 T HA -0.186 4.163 4.350 -0.002 0.000 0.266 140 T C 1.716 176.448 174.700 0.054 0.000 1.037 140 T CA 1.592 63.693 62.100 0.002 0.000 1.146 140 T CB -0.335 68.524 68.868 -0.015 0.000 0.865 140 T HN 0.430 nan 8.240 nan 0.000 0.435 141 E N 0.900 121.123 120.200 0.037 0.000 2.049 141 E HA -0.137 4.212 4.350 -0.002 0.000 0.198 141 E C 2.186 178.814 176.600 0.048 0.000 1.007 141 E CA 1.100 57.523 56.400 0.039 0.000 0.809 141 E CB -0.276 29.442 29.700 0.031 0.000 0.749 141 E HN 0.436 nan 8.360 nan 0.000 0.450 142 L N -0.050 121.207 121.223 0.056 0.000 2.046 142 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 142 L C 2.488 179.387 176.870 0.047 0.000 1.077 142 L CA 1.035 55.906 54.840 0.053 0.000 0.747 142 L CB -0.472 41.623 42.059 0.060 0.000 0.896 142 L HN 0.246 nan 8.230 nan 0.000 0.432 143 F N 1.227 121.121 119.950 -0.093 0.000 2.120 143 F HA -0.286 4.239 4.527 -0.003 0.000 0.300 143 F C 2.243 177.937 175.800 -0.178 0.000 1.095 143 F CA 1.889 59.795 58.000 -0.157 0.000 1.249 143 F CB -0.499 38.379 39.000 -0.205 0.000 0.995 143 F HN 0.137 nan 8.300 nan 0.000 0.480 144 N N -0.500 118.183 118.700 -0.027 0.000 2.289 144 N HA -0.145 4.593 4.740 -0.002 0.000 0.184 144 N C 1.799 177.219 175.510 -0.150 0.000 1.016 144 N CA 1.043 54.029 53.050 -0.106 0.000 0.872 144 N CB 0.031 38.514 38.487 -0.006 0.000 0.973 144 N HN 0.189 nan 8.380 nan 0.000 0.433 145 V N 0.522 120.366 119.914 -0.116 0.000 2.407 145 V HA -0.125 3.994 4.120 -0.002 0.000 0.245 145 V C 2.197 178.159 176.094 -0.219 0.000 1.041 145 V CA 1.047 63.283 62.300 -0.106 0.000 1.040 145 V CB -0.152 31.655 31.823 -0.027 0.000 0.671 145 V HN 0.095 nan 8.190 nan 0.000 0.455 146 V N -0.418 119.325 119.914 -0.285 0.000 2.594 146 V HA -0.190 3.929 4.120 -0.002 0.000 0.253 146 V C 2.321 178.142 176.094 -0.454 0.000 1.069 146 V CA 1.442 63.521 62.300 -0.370 0.000 1.082 146 V CB -0.294 31.288 31.823 -0.402 0.000 0.680 146 V HN 0.376 nan 8.190 nan 0.000 0.469 147 V N 1.002 120.613 119.914 -0.505 0.000 2.221 147 V HA -0.232 3.887 4.120 -0.002 0.000 0.242 147 V C 2.759 178.692 176.094 -0.269 0.000 1.041 147 V CA 2.386 64.432 62.300 -0.424 0.000 0.995 147 V CB -0.760 30.828 31.823 -0.390 0.000 0.635 147 V HN 0.774 nan 8.190 nan 0.000 0.448 148 S N -0.104 115.473 115.700 -0.204 0.000 2.407 148 S HA -0.263 4.206 4.470 -0.002 0.000 0.235 148 S C 1.959 176.453 174.600 -0.177 0.000 1.036 148 S CA 2.053 60.162 58.200 -0.150 0.000 1.013 148 S CB -0.818 62.324 63.200 -0.098 0.000 0.820 148 S HN 0.449 nan 8.310 nan 0.000 0.476 149 L N 0.451 121.524 121.223 -0.251 0.000 2.056 149 L HA 0.076 4.415 4.340 -0.002 0.000 0.207 149 L C 2.542 179.268 176.870 -0.240 0.000 1.078 149 L CA 1.313 55.968 54.840 -0.308 0.000 0.749 149 L CB -0.354 41.386 42.059 -0.532 0.000 0.901 149 L HN 0.331 nan 8.230 nan 0.000 0.433 150 I N -1.237 119.183 120.570 -0.251 0.000 2.439 150 I HA -0.219 3.950 4.170 -0.002 0.000 0.251 150 I C 2.605 178.657 176.117 -0.108 0.000 1.139 150 I CA 0.767 61.960 61.300 -0.177 0.000 1.438 150 I CB -0.243 37.603 38.000 -0.257 0.000 1.085 150 I HN 0.167 nan 8.210 nan 0.000 0.427 151 R N 1.004 121.425 120.500 -0.131 0.000 2.082 151 R HA -0.154 4.185 4.340 -0.002 0.000 0.228 151 R C 2.521 178.751 176.300 -0.117 0.000 1.140 151 R CA 1.655 57.694 56.100 -0.102 0.000 0.920 151 R CB -0.780 29.457 30.300 -0.106 0.000 0.828 151 R HN 0.325 nan 8.270 nan 0.000 0.430 152 A N 0.973 123.686 122.820 -0.178 0.000 1.870 152 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 152 A C 1.783 179.120 177.584 -0.411 0.000 1.224 152 A CA 1.831 53.662 52.037 -0.344 0.000 0.650 152 A CB -1.079 17.617 19.000 -0.506 0.000 0.836 152 A HN 0.508 nan 8.150 nan 0.000 0.454 153 Y N 0.197 120.435 120.300 -0.102 0.000 2.470 153 Y HA 0.216 4.765 4.550 -0.002 0.000 0.284 153 Y C 0.950 176.835 175.900 -0.025 0.000 1.188 153 Y CA 0.498 58.574 58.100 -0.041 0.000 1.269 153 Y CB -0.628 37.812 38.460 -0.034 0.000 1.094 153 Y HN 0.306 nan 8.280 nan 0.000 0.518 154 T N 0.869 115.457 114.554 0.057 0.000 3.720 154 T HA -0.243 4.106 4.350 -0.002 0.000 0.381 154 T C -0.085 174.675 174.700 0.100 0.000 0.763 154 T CA 0.190 62.323 62.100 0.055 0.000 1.957 154 T CB -2.114 66.775 68.868 0.034 0.000 1.767 154 T HN 0.246 nan 8.240 nan 0.000 0.743 155 L N 0.824 122.114 121.223 0.112 0.000 2.410 155 L HA 0.183 4.522 4.340 -0.002 0.000 0.273 155 L C 1.802 178.818 176.870 0.243 0.000 1.144 155 L CA 0.016 54.948 54.840 0.153 0.000 0.863 155 L CB 0.479 42.618 42.059 0.132 0.000 1.140 155 L HN 0.318 nan 8.230 nan 0.000 0.463 156 Q N 2.295 122.190 119.800 0.159 0.000 2.424 156 Q HA 0.051 4.390 4.340 -0.002 0.000 0.204 156 Q C -0.454 175.512 176.000 -0.057 0.000 0.933 156 Q CA 0.261 56.157 55.803 0.154 0.000 0.929 156 Q CB 0.300 29.099 28.738 0.101 0.000 1.037 156 Q HN 0.885 nan 8.270 nan 0.000 0.511 157 N N -2.271 116.108 118.700 -0.536 0.000 3.533 157 N HA -0.017 4.722 4.740 -0.002 0.000 0.229 157 N C -0.339 174.379 175.510 -1.320 0.000 1.418 157 N CA -0.594 51.563 53.050 -1.488 0.000 0.880 157 N CB -0.144 37.962 38.487 -0.635 0.000 1.415 157 N HN -0.052 nan 8.380 nan 0.000 0.491 158 I N -0.215 119.622 120.570 -1.222 0.000 2.700 158 I HA -0.043 4.126 4.170 -0.002 0.000 0.261 158 I C 0.672 176.726 176.117 -0.104 0.000 1.219 158 I CA 1.090 62.121 61.300 -0.447 0.000 1.463 158 I CB -0.142 37.733 38.000 -0.207 0.000 1.092 158 I HN 0.575 nan 8.210 nan 0.000 0.452 159 F N 0.765 120.593 119.950 -0.204 0.000 2.128 159 F HA -0.213 4.314 4.527 -0.001 0.000 0.295 159 F C 2.140 177.955 175.800 0.024 0.000 1.100 159 F CA 0.691 58.700 58.000 0.016 0.000 1.260 159 F CB -0.199 38.806 39.000 0.008 0.000 1.009 159 F HN 0.104 nan 8.300 nan 0.000 0.476 160 D N 0.414 120.913 120.400 0.165 0.000 2.182 160 D HA -0.172 4.466 4.640 -0.002 0.000 0.201 160 D C 1.934 178.321 176.300 0.143 0.000 0.986 160 D CA 0.775 54.853 54.000 0.130 0.000 0.847 160 D CB -0.402 40.452 40.800 0.090 0.000 0.942 160 D HN 0.145 nan 8.370 nan 0.000 0.467 161 L N -0.393 120.887 121.223 0.096 0.000 2.044 161 L HA -0.143 4.196 4.340 -0.002 0.000 0.205 161 L C 1.860 178.816 176.870 0.143 0.000 1.075 161 L CA 1.590 56.483 54.840 0.089 0.000 0.747 161 L CB -0.815 41.288 42.059 0.074 0.000 0.903 161 L HN -0.032 nan 8.230 nan 0.000 0.435 162 Y N 0.549 120.925 120.300 0.128 0.000 2.097 162 Y HA -0.242 4.307 4.550 -0.002 0.000 0.282 162 Y C 2.571 178.502 175.900 0.052 0.000 1.152 162 Y CA 1.507 59.648 58.100 0.070 0.000 1.136 162 Y CB -1.099 37.359 38.460 -0.005 0.000 0.975 162 Y HN 0.272 nan 8.280 nan 0.000 0.498 163 D N -0.675 119.848 120.400 0.205 0.000 2.149 163 D HA -0.234 4.405 4.640 -0.002 0.000 0.194 163 D C 2.098 178.457 176.300 0.098 0.000 1.001 163 D CA 1.358 55.418 54.000 0.101 0.000 0.849 163 D CB -0.765 40.085 40.800 0.084 0.000 0.939 163 D HN 0.291 nan 8.370 nan 0.000 0.449 164 F N 1.217 121.170 119.950 0.006 0.000 2.075 164 F HA -0.158 4.368 4.527 -0.002 0.000 0.297 164 F C 2.156 177.937 175.800 -0.031 0.000 1.113 164 F CA 0.991 58.959 58.000 -0.054 0.000 1.218 164 F CB -0.156 38.777 39.000 -0.112 0.000 0.984 164 F HN -0.135 nan 8.300 nan 0.000 0.472 165 I N 0.414 121.197 120.570 0.355 0.000 2.264 165 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 165 I C 2.086 178.260 176.117 0.094 0.000 1.111 165 I CA 1.432 62.881 61.300 0.248 0.000 1.382 165 I CB -1.450 36.695 38.000 0.241 0.000 1.060 165 I HN 0.175 nan 8.210 nan 0.000 0.418 166 D N 0.908 121.344 120.400 0.060 0.000 2.116 166 D HA -0.202 4.437 4.640 -0.002 0.000 0.193 166 D C 2.143 178.415 176.300 -0.046 0.000 0.998 166 D CA 1.448 55.447 54.000 -0.001 0.000 0.836 166 D CB 0.103 40.892 40.800 -0.019 0.000 0.951 166 D HN 0.483 nan 8.370 nan 0.000 0.449 167 E N -0.170 119.963 120.200 -0.112 0.000 2.021 167 E HA -0.030 4.318 4.350 -0.002 0.000 0.191 167 E C 1.327 177.837 176.600 -0.151 0.000 0.971 167 E CA 0.520 56.829 56.400 -0.152 0.000 0.825 167 E CB -0.087 29.473 29.700 -0.233 0.000 0.788 167 E HN 0.224 nan 8.360 nan 0.000 0.460 168 N N 0.577 119.115 118.700 -0.270 0.000 2.434 168 N HA 0.023 4.761 4.740 -0.002 0.000 0.196 168 N C 1.275 176.837 175.510 0.085 0.000 1.183 168 N CA 0.440 53.397 53.050 -0.154 0.000 0.849 168 N CB 0.241 38.504 38.487 -0.374 0.000 0.992 168 N HN 0.150 nan 8.380 nan 0.000 0.460 169 G N 2.048 110.892 108.800 0.072 0.000 2.553 169 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.218 169 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.218 169 G C 1.286 176.279 174.900 0.155 0.000 1.195 169 G CA 0.873 46.069 45.100 0.160 0.000 0.779 169 G HN 0.405 nan 8.290 nan 0.000 0.577 170 E N 0.090 120.330 120.200 0.066 0.000 2.160 170 E HA -0.111 4.238 4.350 -0.002 0.000 0.195 170 E C 2.641 179.244 176.600 0.006 0.000 0.991 170 E CA 1.481 57.901 56.400 0.035 0.000 0.810 170 E CB -0.483 29.219 29.700 0.002 0.000 0.742 170 E HN 0.453 nan 8.360 nan 0.000 0.466 171 T N 0.157 114.690 114.554 -0.036 0.000 2.788 171 T HA -0.175 4.173 4.350 -0.002 0.000 0.268 171 T C 1.157 175.624 174.700 -0.388 0.000 1.044 171 T CA 1.339 63.294 62.100 -0.243 0.000 1.139 171 T CB -0.286 68.359 68.868 -0.372 0.000 0.867 171 T HN 0.300 nan 8.240 nan 0.000 0.454 172 Y N 0.499 120.839 120.300 0.067 0.000 2.449 172 Y HA 0.472 5.021 4.550 -0.002 0.000 0.254 172 Y C 1.813 177.741 175.900 0.046 0.000 1.140 172 Y CA -0.356 57.782 58.100 0.064 0.000 1.272 172 Y CB 0.151 38.661 38.460 0.085 0.000 1.114 172 Y HN 0.304 nan 8.280 nan 0.000 0.525 173 G N 0.907 109.797 108.800 0.150 0.000 2.165 173 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.226 173 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.226 173 G C -0.407 174.555 174.900 0.103 0.000 1.035 173 G CA -0.239 44.918 45.100 0.094 0.000 0.744 173 G HN 0.215 nan 8.290 nan 0.000 0.501 174 L N 0.619 121.923 121.223 0.135 0.000 2.331 174 L HA 0.813 5.151 4.340 -0.002 0.000 0.275 174 L C 1.024 177.954 176.870 0.099 0.000 1.022 174 L CA -0.410 54.500 54.840 0.118 0.000 0.812 174 L CB 1.932 44.074 42.059 0.138 0.000 1.257 174 L HN 0.376 nan 8.230 nan 0.000 0.435 175 T N -2.604 111.999 114.554 0.082 0.000 2.841 175 T HA 0.467 4.816 4.350 -0.002 0.000 0.276 175 T C 1.185 175.938 174.700 0.087 0.000 1.003 175 T CA -0.851 61.288 62.100 0.065 0.000 0.995 175 T CB 1.562 70.451 68.868 0.035 0.000 1.260 175 T HN 0.226 nan 8.240 nan 0.000 0.581 176 I N 1.080 121.681 120.570 0.052 0.000 2.133 176 I HA -0.080 4.088 4.170 -0.002 0.000 0.238 176 I C 2.114 178.266 176.117 0.058 0.000 1.074 176 I CA 1.234 62.562 61.300 0.047 0.000 1.342 176 I CB -1.581 36.349 38.000 -0.117 0.000 1.053 176 I HN 0.594 nan 8.210 nan 0.000 0.404 177 N N 0.847 119.552 118.700 0.008 0.000 2.588 177 N HA -0.149 4.590 4.740 -0.002 0.000 0.190 177 N C 1.580 177.113 175.510 0.038 0.000 1.094 177 N CA 0.693 53.750 53.050 0.011 0.000 0.921 177 N CB -0.116 38.363 38.487 -0.013 0.000 0.959 177 N HN 0.252 nan 8.380 nan 0.000 0.448 178 L N -0.722 120.537 121.223 0.059 0.000 2.286 178 L HA 0.152 4.490 4.340 -0.002 0.000 0.203 178 L C 1.973 178.895 176.870 0.087 0.000 1.068 178 L CA 0.599 55.475 54.840 0.061 0.000 0.811 178 L CB -0.516 41.577 42.059 0.057 0.000 0.989 178 L HN -0.186 nan 8.230 nan 0.000 0.467 179 V N 0.758 120.746 119.914 0.122 0.000 2.252 179 V HA -0.368 3.751 4.120 -0.002 0.000 0.249 179 V C 2.350 178.533 176.094 0.147 0.000 1.056 179 V CA 2.100 64.482 62.300 0.137 0.000 1.022 179 V CB -0.719 31.217 31.823 0.189 0.000 0.641 179 V HN 0.532 nan 8.190 nan 0.000 0.445 180 N N 0.029 118.842 118.700 0.188 0.000 2.069 180 N HA -0.263 4.475 4.740 -0.002 0.000 0.196 180 N C 1.867 177.434 175.510 0.095 0.000 1.024 180 N CA 2.099 55.245 53.050 0.160 0.000 0.869 180 N CB -0.399 38.169 38.487 0.134 0.000 1.035 180 N HN 0.734 nan 8.380 nan 0.000 0.434 181 E N 0.218 120.458 120.200 0.067 0.000 2.371 181 E HA -0.017 4.332 4.350 -0.002 0.000 0.194 181 E C 1.413 178.035 176.600 0.036 0.000 1.012 181 E CA 0.182 56.604 56.400 0.037 0.000 0.860 181 E CB 0.320 30.030 29.700 0.018 0.000 0.811 181 E HN 0.070 nan 8.360 nan 0.000 0.502 182 V N 2.015 121.967 119.914 0.063 0.000 2.300 182 V HA -0.155 3.963 4.120 -0.002 0.000 0.241 182 V C 2.431 178.576 176.094 0.086 0.000 1.034 182 V CA 1.474 63.818 62.300 0.073 0.000 1.021 182 V CB -0.331 31.555 31.823 0.106 0.000 0.662 182 V HN 0.480 nan 8.190 nan 0.000 0.458 183 I N 0.062 120.708 120.570 0.127 0.000 3.001 183 I HA 0.172 4.341 4.170 -0.002 0.000 0.268 183 I C 1.223 177.384 176.117 0.073 0.000 1.267 183 I CA 0.367 61.760 61.300 0.155 0.000 1.472 183 I CB -0.641 37.457 38.000 0.164 0.000 1.089 183 I HN 0.149 nan 8.210 nan 0.000 0.468 184 A N 1.775 124.625 122.820 0.050 0.000 2.540 184 A HA 0.374 4.693 4.320 -0.002 0.000 0.239 184 A C 1.596 179.177 177.584 -0.005 0.000 1.061 184 A CA 0.846 52.901 52.037 0.030 0.000 0.758 184 A CB -0.511 18.501 19.000 0.021 0.000 0.991 184 A HN 0.963 nan 8.150 nan 0.000 0.502 185 G N 1.640 110.441 108.800 0.002 0.000 2.609 185 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.235 185 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.235 185 G C 0.935 175.817 174.900 -0.029 0.000 1.177 185 G CA 0.677 45.766 45.100 -0.019 0.000 0.707 185 G HN 0.752 nan 8.290 nan 0.000 0.513 186 K N 1.869 122.226 120.400 -0.072 0.000 2.589 186 K HA 0.111 4.430 4.320 -0.002 0.000 0.204 186 K C 2.357 179.005 176.600 0.081 0.000 1.029 186 K CA 1.082 57.319 56.287 -0.084 0.000 1.177 186 K CB -0.020 32.199 32.500 -0.469 0.000 0.902 186 K HN 0.718 nan 8.250 nan 0.000 0.501 187 T N -1.249 113.353 114.554 0.080 0.000 2.720 187 T HA -0.167 4.181 4.350 -0.002 0.000 0.268 187 T C 1.964 176.746 174.700 0.136 0.000 1.037 187 T CA 1.822 63.992 62.100 0.117 0.000 1.144 187 T CB -0.277 68.644 68.868 0.090 0.000 0.864 187 T HN 0.326 nan 8.240 nan 0.000 0.444 188 G N 0.740 109.604 108.800 0.108 0.000 2.628 188 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 188 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 188 G C 1.238 176.220 174.900 0.136 0.000 1.240 188 G CA 1.047 46.202 45.100 0.092 0.000 0.792 188 G HN 0.469 nan 8.290 nan 0.000 0.593 189 F N 1.133 121.105 119.950 0.038 0.000 2.079 189 F HA -0.274 4.252 4.527 -0.002 0.000 0.296 189 F C 2.893 178.722 175.800 0.049 0.000 1.084 189 F CA 2.122 60.169 58.000 0.078 0.000 1.236 189 F CB -0.229 38.876 39.000 0.175 0.000 0.984 189 F HN 0.052 nan 8.300 nan 0.000 0.488 190 M N -0.417 119.385 119.600 0.336 0.000 2.073 190 M HA -0.269 4.209 4.480 -0.002 0.000 0.258 190 M C 2.269 178.584 176.300 0.025 0.000 1.070 190 M CA 2.162 57.503 55.300 0.069 0.000 1.103 190 M CB -1.241 31.408 32.600 0.082 0.000 1.321 190 M HN 0.083 nan 8.290 nan 0.000 0.405 191 K N 0.715 121.191 120.400 0.127 0.000 2.160 191 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 191 K C 1.739 178.385 176.600 0.076 0.000 1.047 191 K CA 1.206 57.577 56.287 0.139 0.000 0.930 191 K CB -0.274 32.280 32.500 0.090 0.000 0.720 191 K HN 0.161 nan 8.250 nan 0.000 0.450 192 L N 0.344 121.578 121.223 0.019 0.000 2.056 192 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 192 L C 2.145 179.003 176.870 -0.021 0.000 1.078 192 L CA 1.324 56.145 54.840 -0.032 0.000 0.749 192 L CB -0.433 41.541 42.059 -0.141 0.000 0.901 192 L HN 0.168 nan 8.230 nan 0.000 0.433 193 L N -2.001 119.191 121.223 -0.053 0.000 2.046 193 L HA -0.202 4.136 4.340 -0.002 0.000 0.208 193 L C 2.328 179.141 176.870 -0.094 0.000 1.077 193 L CA 1.118 55.874 54.840 -0.139 0.000 0.747 193 L CB -0.591 41.273 42.059 -0.324 0.000 0.896 193 L HN 0.178 nan 8.230 nan 0.000 0.432 194 F N 0.065 120.030 119.950 0.025 0.000 2.604 194 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 194 F C 2.046 177.874 175.800 0.046 0.000 1.131 194 F CA 0.664 58.678 58.000 0.023 0.000 1.457 194 F CB -0.497 38.506 39.000 0.004 0.000 1.095 194 F HN 0.111 nan 8.300 nan 0.000 0.574 195 D N -0.930 119.584 120.400 0.190 0.000 2.277 195 D HA 0.050 4.689 4.640 -0.002 0.000 0.209 195 D C 2.491 178.877 176.300 0.144 0.000 0.970 195 D CA 0.978 55.061 54.000 0.138 0.000 0.874 195 D CB -0.558 40.276 40.800 0.056 0.000 0.982 195 D HN 0.238 nan 8.370 nan 0.000 0.504 196 G N 1.312 110.167 108.800 0.092 0.000 2.552 196 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.216 196 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.216 196 G C 1.718 176.676 174.900 0.096 0.000 1.240 196 G CA 1.742 46.881 45.100 0.066 0.000 0.796 196 G HN 0.356 nan 8.290 nan 0.000 0.568 197 A N 0.108 122.994 122.820 0.110 0.000 1.884 197 A HA -0.192 4.126 4.320 -0.002 0.000 0.219 197 A C 2.215 179.880 177.584 0.135 0.000 1.197 197 A CA 2.160 54.267 52.037 0.117 0.000 0.637 197 A CB -1.020 18.081 19.000 0.168 0.000 0.827 197 A HN 0.611 nan 8.150 nan 0.000 0.450 198 Y N 1.203 121.544 120.300 0.070 0.000 2.014 198 Y HA -0.352 4.198 4.550 -0.001 0.000 0.270 198 Y C 2.783 178.698 175.900 0.024 0.000 1.145 198 Y CA 2.774 60.899 58.100 0.041 0.000 1.106 198 Y CB -0.497 37.983 38.460 0.032 0.000 0.968 198 Y HN 0.593 nan 8.280 nan 0.000 0.484 199 Q N -0.206 119.767 119.800 0.290 0.000 2.500 199 Q HA -0.161 4.177 4.340 -0.002 0.000 0.213 199 Q C 1.912 177.925 176.000 0.021 0.000 0.974 199 Q CA 1.170 57.061 55.803 0.147 0.000 0.918 199 Q CB -0.239 28.615 28.738 0.194 0.000 0.980 199 Q HN 0.321 nan 8.270 nan 0.000 0.505 200 R N 1.860 122.368 120.500 0.014 0.000 2.080 200 R HA -0.048 4.290 4.340 -0.002 0.000 0.222 200 R C 2.261 178.534 176.300 -0.045 0.000 1.107 200 R CA 1.933 58.027 56.100 -0.010 0.000 0.980 200 R CB -0.681 29.621 30.300 0.003 0.000 0.879 200 R HN 0.361 nan 8.270 nan 0.000 0.439 201 S N -0.392 115.262 115.700 -0.077 0.000 2.453 201 S HA -0.067 4.402 4.470 -0.002 0.000 0.231 201 S C 1.826 176.339 174.600 -0.144 0.000 1.005 201 S CA 0.907 59.047 58.200 -0.100 0.000 0.949 201 S CB -0.164 62.973 63.200 -0.104 0.000 0.774 201 S HN 0.361 nan 8.310 nan 0.000 0.510 202 K N 1.185 121.465 120.400 -0.200 0.000 2.504 202 K HA 0.116 4.435 4.320 -0.002 0.000 0.195 202 K C 2.246 178.791 176.600 -0.091 0.000 1.036 202 K CA 0.414 56.586 56.287 -0.190 0.000 0.984 202 K CB -0.083 32.278 32.500 -0.232 0.000 0.788 202 K HN 0.516 nan 8.250 nan 0.000 0.488 203 R N -0.456 120.004 120.500 -0.066 0.000 2.115 203 R HA 0.009 4.348 4.340 -0.002 0.000 0.226 203 R C 0.323 176.604 176.300 -0.033 0.000 1.100 203 R CA 1.150 57.227 56.100 -0.038 0.000 0.980 203 R CB 0.163 30.447 30.300 -0.028 0.000 0.875 203 R HN 0.228 nan 8.270 nan 0.000 0.445 204 G N 0.000 108.777 108.800 -0.038 0.000 5.446 204 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 204 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 204 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925