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 1e9o_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDDERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTSTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 T N -0.358 114.219 114.554 0.038 0.000 3.023 2 T HA 0.371 4.721 4.350 0.000 0.000 0.249 2 T C 0.395 175.137 174.700 0.070 0.000 1.050 2 T CA 1.245 63.374 62.100 0.048 0.000 1.088 2 T CB -0.157 68.736 68.868 0.040 0.000 0.946 2 T HN 0.375 nan 8.240 nan 0.000 0.480 3 K N 0.526 120.973 120.400 0.078 0.000 2.464 3 K HA 0.773 5.094 4.320 0.000 0.000 0.253 3 K C -1.423 175.256 176.600 0.131 0.000 0.933 3 K CA -0.806 55.551 56.287 0.117 0.000 0.801 3 K CB 2.402 34.964 32.500 0.103 0.000 1.271 3 K HN 0.177 nan 8.250 nan 0.000 0.430 4 A N 1.203 124.154 122.820 0.218 0.000 2.532 4 A HA 0.876 5.197 4.320 0.000 0.000 0.290 4 A C -1.671 176.118 177.584 0.343 0.000 1.143 4 A CA -0.750 51.410 52.037 0.205 0.000 0.728 4 A CB 2.021 21.059 19.000 0.064 0.000 1.317 4 A HN 0.411 nan 8.150 nan 0.000 0.414 5 V N -0.843 119.220 119.914 0.249 0.000 3.087 5 V HA 0.655 4.775 4.120 0.000 0.000 0.306 5 V C -1.495 174.685 176.094 0.143 0.000 1.187 5 V CA -0.366 62.034 62.300 0.168 0.000 0.999 5 V CB 1.746 33.603 31.823 0.056 0.000 1.049 5 V HN 1.595 nan 8.190 nan 0.000 0.431 6 C N 5.334 124.695 119.300 0.102 0.000 2.535 6 C HA 0.807 5.267 4.460 0.000 0.000 0.319 6 C C -0.790 174.203 174.990 0.005 0.000 1.171 6 C CA -0.310 58.764 59.018 0.093 0.000 1.394 6 C CB 0.999 28.872 27.740 0.221 0.000 1.990 6 C HN 0.806 nan 8.230 nan 0.000 0.466 7 V N 7.462 127.375 119.914 -0.000 0.000 2.347 7 V HA 0.376 4.496 4.120 0.000 0.000 0.280 7 V C 0.000 176.092 176.094 -0.003 0.000 1.021 7 V CA -0.305 61.986 62.300 -0.015 0.000 0.847 7 V CB 1.302 33.116 31.823 -0.015 0.000 0.990 7 V HN 0.728 nan 8.190 nan 0.000 0.444 8 L N 6.134 127.357 121.223 -0.001 0.000 2.281 8 L HA 0.532 4.872 4.340 0.000 0.000 0.285 8 L C 0.179 177.042 176.870 -0.012 0.000 1.074 8 L CA -0.039 54.801 54.840 0.000 0.000 0.817 8 L CB 0.533 42.602 42.059 0.016 0.000 1.168 8 L HN 0.592 nan 8.230 nan 0.000 0.434 9 K N 1.965 122.354 120.400 -0.017 0.000 2.482 9 K HA 0.815 5.135 4.320 0.000 0.000 0.257 9 K C -0.258 176.327 176.600 -0.025 0.000 0.969 9 K CA -0.755 55.521 56.287 -0.019 0.000 0.842 9 K CB 2.732 35.223 32.500 -0.015 0.000 1.359 9 K HN 0.688 nan 8.250 nan 0.000 0.441 10 G N -0.146 108.640 108.800 -0.023 0.000 2.846 10 G HA2 0.162 4.122 3.960 0.000 0.000 0.299 10 G HA3 0.162 4.122 3.960 0.000 0.000 0.299 10 G C -0.781 174.109 174.900 -0.017 0.000 1.242 10 G CA -0.354 44.732 45.100 -0.024 0.000 0.800 10 G HN 0.499 nan 8.290 nan 0.000 0.538 11 D N -0.238 120.153 120.400 -0.014 0.000 2.360 11 D HA 0.215 4.856 4.640 0.000 0.000 0.210 11 D C 1.299 177.594 176.300 -0.008 0.000 1.047 11 D CA 0.670 54.665 54.000 -0.009 0.000 0.854 11 D CB 0.999 41.795 40.800 -0.006 0.000 0.936 11 D HN 0.419 nan 8.370 nan 0.000 0.514 12 G N 1.036 109.830 108.800 -0.010 0.000 2.857 12 G HA2 0.339 4.299 3.960 0.000 0.000 0.217 12 G HA3 0.339 4.299 3.960 0.000 0.000 0.217 12 G C -1.614 173.278 174.900 -0.014 0.000 1.357 12 G CA -0.551 44.544 45.100 -0.010 0.000 1.033 12 G HN -0.125 nan 8.290 nan 0.000 0.571 13 P HA 0.121 nan 4.420 nan 0.000 0.240 13 P C 0.312 177.594 177.300 -0.029 0.000 1.190 13 P CA 0.010 63.098 63.100 -0.019 0.000 0.781 13 P CB 0.241 31.931 31.700 -0.017 0.000 0.931 14 V N 1.558 121.450 119.914 -0.038 0.000 2.485 14 V HA 0.049 4.169 4.120 0.000 0.000 0.287 14 V C 0.481 176.550 176.094 -0.042 0.000 1.022 14 V CA 0.630 62.898 62.300 -0.054 0.000 1.067 14 V CB -0.152 31.627 31.823 -0.074 0.000 0.967 14 V HN 0.176 nan 8.190 nan 0.000 0.479 15 Q N 2.294 122.070 119.800 -0.041 0.000 2.495 15 Q HA 0.844 5.185 4.340 0.000 0.000 0.287 15 Q C -0.141 175.840 176.000 -0.032 0.000 1.078 15 Q CA -0.547 55.238 55.803 -0.030 0.000 0.793 15 Q CB 2.832 31.555 28.738 -0.024 0.000 1.459 15 Q HN 0.935 nan 8.270 nan 0.000 0.422 16 G N -0.202 108.583 108.800 -0.024 0.000 2.368 16 G HA2 0.497 4.457 3.960 0.000 0.000 0.293 16 G HA3 0.497 4.457 3.960 0.000 0.000 0.293 16 G C -1.598 173.283 174.900 -0.031 0.000 1.467 16 G CA -0.454 44.629 45.100 -0.028 0.000 0.804 16 G HN 0.324 nan 8.290 nan 0.000 0.535 17 T N 1.265 115.788 114.554 -0.050 0.000 2.937 17 T HA 0.549 4.899 4.350 0.000 0.000 0.297 17 T C -0.512 174.082 174.700 -0.176 0.000 0.991 17 T CA -0.405 61.627 62.100 -0.113 0.000 0.990 17 T CB 1.042 69.847 68.868 -0.104 0.000 0.991 17 T HN 0.434 nan 8.240 nan 0.000 0.440 18 I N 3.842 124.276 120.570 -0.227 0.000 2.404 18 I HA 0.401 4.571 4.170 0.000 0.000 0.293 18 I C 0.179 175.994 176.117 -0.504 0.000 0.992 18 I CA -0.766 60.367 61.300 -0.278 0.000 1.149 18 I CB 1.416 39.326 38.000 -0.150 0.000 1.315 18 I HN 0.618 nan 8.210 nan 0.000 0.446 19 H N 5.728 124.612 119.070 -0.310 0.000 2.529 19 H HA 0.544 5.100 4.556 0.000 0.000 0.348 19 H C -1.251 173.825 175.328 -0.421 0.000 1.152 19 H CA -0.353 55.568 56.048 -0.210 0.000 1.202 19 H CB 2.149 31.866 29.762 -0.075 0.000 1.562 19 H HN 0.277 nan 8.280 nan 0.000 0.515 20 F N 0.624 120.667 119.950 0.155 0.000 2.540 20 F HA 0.303 4.830 4.527 0.000 0.000 0.317 20 F C 0.257 176.110 175.800 0.088 0.000 1.104 20 F CA -0.691 57.371 58.000 0.103 0.000 0.913 20 F CB 2.303 41.345 39.000 0.069 0.000 1.170 20 F HN 0.458 nan 8.300 nan 0.000 0.450 21 E N 1.685 122.018 120.200 0.222 0.000 2.274 21 E HA 0.688 5.038 4.350 0.000 0.000 0.269 21 E C -1.444 175.225 176.600 0.115 0.000 0.891 21 E CA -0.885 55.600 56.400 0.141 0.000 0.784 21 E CB 1.692 31.445 29.700 0.088 0.000 1.225 21 E HN 0.775 nan 8.360 nan 0.000 0.412 22 A N 5.148 128.026 122.820 0.096 0.000 2.396 22 A HA 0.306 4.626 4.320 0.000 0.000 0.279 22 A C -0.421 177.196 177.584 0.055 0.000 1.165 22 A CA -0.058 52.023 52.037 0.074 0.000 0.824 22 A CB 0.295 19.331 19.000 0.060 0.000 1.100 22 A HN 0.395 nan 8.150 nan 0.000 0.516 23 K N 2.591 123.020 120.400 0.048 0.000 2.535 23 K HA 0.517 4.837 4.320 0.000 0.000 0.253 23 K C 0.782 177.399 176.600 0.029 0.000 0.953 23 K CA 0.499 56.807 56.287 0.035 0.000 0.863 23 K CB 1.436 33.956 32.500 0.032 0.000 1.111 23 K HN 1.409 nan 8.250 nan 0.000 0.431 24 G N 3.659 112.474 108.800 0.024 0.000 2.536 24 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 24 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 24 G C 0.070 174.982 174.900 0.021 0.000 1.152 24 G CA 0.222 45.334 45.100 0.019 0.000 0.970 24 G HN 0.603 nan 8.290 nan 0.000 0.549 25 D N 1.040 121.451 120.400 0.017 0.000 2.402 25 D HA 0.350 4.990 4.640 0.000 0.000 0.216 25 D C 0.914 177.224 176.300 0.016 0.000 1.128 25 D CA 1.144 55.153 54.000 0.015 0.000 0.833 25 D CB 0.884 41.688 40.800 0.007 0.000 0.971 25 D HN 0.436 nan 8.370 nan 0.000 0.503 26 T N -0.578 113.991 114.554 0.024 0.000 2.773 26 T HA 0.530 4.880 4.350 0.000 0.000 0.278 26 T C -1.155 173.577 174.700 0.053 0.000 1.011 26 T CA -0.546 61.572 62.100 0.030 0.000 1.014 26 T CB 1.881 70.765 68.868 0.025 0.000 1.293 26 T HN -0.309 nan 8.240 nan 0.000 0.554 27 V N 2.033 121.989 119.914 0.070 0.000 2.531 27 V HA 0.565 4.685 4.120 0.000 0.000 0.301 27 V C -0.500 175.662 176.094 0.113 0.000 1.034 27 V CA -0.741 61.625 62.300 0.110 0.000 0.865 27 V CB 1.744 33.654 31.823 0.145 0.000 0.995 27 V HN 0.708 nan 8.190 nan 0.000 0.424 28 V N 5.461 125.441 119.914 0.109 0.000 2.394 28 V HA 0.462 4.582 4.120 0.000 0.000 0.282 28 V C -0.138 176.002 176.094 0.077 0.000 1.031 28 V CA -0.507 61.840 62.300 0.079 0.000 0.881 28 V CB 1.784 33.638 31.823 0.051 0.000 0.982 28 V HN 0.618 nan 8.190 nan 0.000 0.451 29 V N 4.931 124.872 119.914 0.045 0.000 2.384 29 V HA 0.705 4.825 4.120 0.000 0.000 0.287 29 V C 0.287 176.336 176.094 -0.076 0.000 1.020 29 V CA -0.248 62.009 62.300 -0.072 0.000 0.850 29 V CB 1.696 33.526 31.823 0.012 0.000 0.987 29 V HN 1.062 nan 8.190 nan 0.000 0.436 30 T N 1.085 115.570 114.554 -0.116 0.000 2.865 30 T HA 1.000 5.350 4.350 0.000 0.000 0.294 30 T C -0.042 174.634 174.700 -0.041 0.000 1.119 30 T CA -0.159 61.908 62.100 -0.054 0.000 1.007 30 T CB 2.273 71.131 68.868 -0.016 0.000 1.225 30 T HN 1.575 nan 8.240 nan 0.000 0.515 31 G N 0.286 109.075 108.800 -0.019 0.000 2.320 31 G HA2 0.480 4.441 3.960 0.000 0.000 0.274 31 G HA3 0.480 4.441 3.960 0.000 0.000 0.274 31 G C -0.881 173.991 174.900 -0.047 0.000 1.324 31 G CA -0.078 45.025 45.100 0.004 0.000 0.957 31 G HN 2.023 nan 8.290 nan 0.000 0.481 32 S N -1.435 114.234 115.700 -0.051 0.000 2.570 32 S HA 0.819 5.289 4.470 0.000 0.000 0.270 32 S C -1.204 173.351 174.600 -0.074 0.000 1.149 32 S CA -0.777 57.380 58.200 -0.071 0.000 0.837 32 S CB 2.023 65.196 63.200 -0.045 0.000 1.124 32 S HN 1.193 nan 8.310 nan 0.000 0.465 33 I N 1.993 122.508 120.570 -0.092 0.000 2.499 33 I HA 0.526 4.696 4.170 0.000 0.000 0.288 33 I C -0.029 176.038 176.117 -0.083 0.000 1.048 33 I CA -0.432 60.815 61.300 -0.088 0.000 1.062 33 I CB 2.573 40.499 38.000 -0.122 0.000 1.238 33 I HN 0.974 nan 8.210 nan 0.000 0.426 34 T N 0.655 115.169 114.554 -0.067 0.000 2.940 34 T HA 0.705 5.055 4.350 0.000 0.000 0.288 34 T C 0.837 175.498 174.700 -0.064 0.000 1.045 34 T CA -0.100 61.965 62.100 -0.058 0.000 1.018 34 T CB 1.764 70.609 68.868 -0.039 0.000 1.151 34 T HN 1.093 nan 8.240 nan 0.000 0.529 35 G N 0.121 108.889 108.800 -0.053 0.000 2.148 35 G HA2 -0.188 3.772 3.960 0.000 0.000 0.254 35 G HA3 -0.188 3.772 3.960 0.000 0.000 0.254 35 G C -0.085 174.774 174.900 -0.068 0.000 0.981 35 G CA 0.308 45.379 45.100 -0.048 0.000 0.670 35 G HN 0.849 nan 8.290 nan 0.000 0.528 36 L N 0.979 122.140 121.223 -0.103 0.000 2.439 36 L HA 0.622 4.962 4.340 0.000 0.000 0.259 36 L C 1.489 178.342 176.870 -0.028 0.000 1.129 36 L CA -0.268 54.474 54.840 -0.164 0.000 0.803 36 L CB 0.887 42.730 42.059 -0.360 0.000 1.161 36 L HN 0.321 nan 8.230 nan 0.000 0.462 37 T N -2.164 112.433 114.554 0.072 0.000 2.897 37 T HA 0.163 4.513 4.350 0.000 0.000 0.294 37 T C -0.041 174.779 174.700 0.201 0.000 1.004 37 T CA -0.817 61.368 62.100 0.143 0.000 1.106 37 T CB 1.127 70.095 68.868 0.166 0.000 0.949 37 T HN 0.641 nan 8.240 nan 0.000 0.520 38 E N 1.121 121.385 120.200 0.107 0.000 2.467 38 E HA 0.359 4.710 4.350 0.000 0.000 0.264 38 E C 0.724 177.371 176.600 0.079 0.000 1.020 38 E CA 0.800 57.251 56.400 0.084 0.000 0.945 38 E CB -0.426 29.299 29.700 0.041 0.000 0.942 38 E HN 1.216 nan 8.360 nan 0.000 0.449 39 G N 3.133 111.965 108.800 0.053 0.000 2.434 39 G HA2 -0.141 3.819 3.960 0.000 0.000 0.671 39 G HA3 -0.141 3.819 3.960 0.000 0.000 0.671 39 G C -1.347 173.520 174.900 -0.055 0.000 1.280 39 G CA -0.361 44.727 45.100 -0.022 0.000 0.975 39 G HN 0.625 nan 8.290 nan 0.000 0.510 40 D N 0.503 120.817 120.400 -0.143 0.000 2.264 40 D HA 0.652 5.293 4.640 0.000 0.000 0.249 40 D C 0.052 176.135 176.300 -0.361 0.000 1.070 40 D CA 0.486 54.411 54.000 -0.124 0.000 0.912 40 D CB 0.905 41.670 40.800 -0.058 0.000 1.193 40 D HN 0.491 nan 8.370 nan 0.000 0.427 41 H N -0.941 118.152 119.070 0.037 0.000 2.759 41 H HA 0.511 5.068 4.556 0.001 0.000 0.354 41 H C 0.460 175.846 175.328 0.096 0.000 1.074 41 H CA -0.819 55.270 56.048 0.069 0.000 1.226 41 H CB 1.672 31.469 29.762 0.057 0.000 1.648 41 H HN 0.396 nan 8.280 nan 0.000 0.529 42 G N 1.255 110.180 108.800 0.209 0.000 2.491 42 G HA2 0.261 4.221 3.960 0.000 0.000 0.238 42 G HA3 0.261 4.221 3.960 0.000 0.000 0.238 42 G C -1.046 173.885 174.900 0.053 0.000 1.277 42 G CA 0.101 45.256 45.100 0.092 0.000 0.851 42 G HN 0.453 nan 8.290 nan 0.000 0.573 43 F N 2.217 121.926 119.950 -0.402 0.000 2.828 43 F HA 0.457 4.984 4.527 0.000 0.000 0.355 43 F C -0.461 175.246 175.800 -0.154 0.000 1.200 43 F CA -0.909 56.969 58.000 -0.202 0.000 1.062 43 F CB 0.848 39.831 39.000 -0.029 0.000 1.351 43 F HN 0.630 nan 8.300 nan 0.000 0.504 44 H N 2.733 121.784 119.070 -0.031 0.000 2.865 44 H HA 0.705 5.261 4.556 0.000 0.000 0.372 44 H C -1.178 174.101 175.328 -0.081 0.000 1.173 44 H CA -1.590 54.389 56.048 -0.116 0.000 1.147 44 H CB 2.230 31.850 29.762 -0.236 0.000 1.805 44 H HN 0.195 nan 8.280 nan 0.000 0.553 45 V N 2.655 122.599 119.914 0.050 0.000 2.385 45 V HA 0.100 4.220 4.120 0.000 0.000 0.269 45 V C 0.112 176.285 176.094 0.132 0.000 1.043 45 V CA -0.388 61.953 62.300 0.068 0.000 0.906 45 V CB 0.104 31.955 31.823 0.046 0.000 0.995 45 V HN 0.708 nan 8.190 nan 0.000 0.467 46 H N 3.056 122.150 119.070 0.040 0.000 2.483 46 H HA 0.208 4.764 4.556 0.000 0.000 0.338 46 H C 0.680 175.962 175.328 -0.077 0.000 1.152 46 H CA -0.425 55.669 56.048 0.077 0.000 1.264 46 H CB 2.264 32.100 29.762 0.125 0.000 1.510 46 H HN 0.658 nan 8.280 nan 0.000 0.530 47 Q N 1.939 121.677 119.800 -0.105 0.000 2.096 47 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 47 Q C -0.413 175.218 176.000 -0.614 0.000 0.982 47 Q CA 1.450 56.985 55.803 -0.448 0.000 0.850 47 Q CB 0.249 28.486 28.738 -0.835 0.000 0.901 47 Q HN 0.334 nan 8.270 nan 0.000 0.422 48 F N -1.165 118.793 119.950 0.014 0.000 2.422 48 F HA 0.427 4.954 4.527 0.000 0.000 0.333 48 F C 0.968 176.749 175.800 -0.032 0.000 1.095 48 F CA -0.890 57.098 58.000 -0.021 0.000 1.038 48 F CB 1.385 40.386 39.000 0.001 0.000 1.156 48 F HN -0.090 nan 8.300 nan 0.000 0.483 49 G N 0.971 109.853 108.800 0.137 0.000 3.709 49 G HA2 0.073 4.033 3.960 0.000 0.000 0.272 49 G HA3 0.073 4.033 3.960 0.000 0.000 0.272 49 G C -0.746 174.191 174.900 0.060 0.000 1.259 49 G CA -0.136 44.994 45.100 0.050 0.000 1.512 49 G HN 0.496 nan 8.290 nan 0.000 0.625 50 D N 0.393 120.849 120.400 0.094 0.000 2.392 50 D HA 0.197 4.837 4.640 0.000 0.000 0.228 50 D C -0.021 176.298 176.300 0.032 0.000 1.074 50 D CA -0.609 53.419 54.000 0.047 0.000 0.838 50 D CB 0.933 41.749 40.800 0.027 0.000 1.067 50 D HN -0.033 nan 8.370 nan 0.000 0.511 51 N N 1.787 120.493 118.700 0.011 0.000 2.328 51 N HA 0.013 4.753 4.740 0.000 0.000 0.247 51 N C 1.235 176.743 175.510 -0.004 0.000 1.165 51 N CA 0.048 53.099 53.050 0.002 0.000 0.873 51 N CB 0.772 39.258 38.487 -0.003 0.000 1.125 51 N HN 0.469 nan 8.380 nan 0.000 0.513 52 T N -2.366 112.184 114.554 -0.007 0.000 2.915 52 T HA -0.067 4.284 4.350 0.000 0.000 0.269 52 T C 0.927 175.621 174.700 -0.009 0.000 1.071 52 T CA 1.047 63.140 62.100 -0.012 0.000 1.132 52 T CB 0.001 68.858 68.868 -0.019 0.000 0.878 52 T HN 0.146 nan 8.240 nan 0.000 0.479 53 Q N 1.174 120.970 119.800 -0.006 0.000 2.324 53 Q HA 0.499 4.839 4.340 0.000 0.000 0.373 53 Q C 1.005 177.003 176.000 -0.003 0.000 0.909 53 Q CA -0.278 55.523 55.803 -0.003 0.000 1.135 53 Q CB 0.772 29.509 28.738 -0.001 0.000 1.313 53 Q HN 0.629 nan 8.270 nan 0.000 0.417 54 G N 0.340 109.136 108.800 -0.006 0.000 2.566 54 G HA2 -0.373 3.588 3.960 0.000 0.000 0.280 54 G HA3 -0.373 3.588 3.960 0.000 0.000 0.280 54 G C 0.787 175.678 174.900 -0.015 0.000 1.225 54 G CA 0.052 45.145 45.100 -0.011 0.000 0.966 54 G HN 0.497 nan 8.290 nan 0.000 0.560 55 c N 0.424 119.007 118.600 -0.029 0.000 2.500 55 c HA 0.199 4.769 4.570 0.000 0.000 0.273 55 c C 3.073 177.144 174.090 -0.032 0.000 1.428 55 c CA 1.579 57.876 56.329 -0.053 0.000 1.766 55 c CB -1.492 40.959 42.510 -0.098 0.000 1.817 55 c HN 0.812 nan 8.230 nan 0.000 0.543 56 T N 1.714 116.266 114.554 -0.003 0.000 2.788 56 T HA -0.138 4.212 4.350 0.000 0.000 0.268 56 T C 1.909 176.642 174.700 0.055 0.000 1.044 56 T CA 2.003 64.119 62.100 0.027 0.000 1.139 56 T CB -0.321 68.562 68.868 0.024 0.000 0.867 56 T HN 0.764 nan 8.240 nan 0.000 0.454 57 S N 1.339 117.066 115.700 0.045 0.000 2.603 57 S HA 0.258 4.728 4.470 0.000 0.000 0.229 57 S C 2.056 176.739 174.600 0.138 0.000 0.972 57 S CA 0.420 58.657 58.200 0.061 0.000 0.935 57 S CB -0.336 62.874 63.200 0.017 0.000 0.769 57 S HN 0.476 nan 8.310 nan 0.000 0.536 58 A N 1.341 124.246 122.820 0.142 0.000 2.168 58 A HA 0.511 4.831 4.320 0.000 0.000 0.215 58 A C 1.565 179.361 177.584 0.354 0.000 1.152 58 A CA 0.606 52.773 52.037 0.215 0.000 0.716 58 A CB -1.210 17.844 19.000 0.089 0.000 0.794 58 A HN 1.419 nan 8.150 nan 0.000 0.465 59 G N -0.809 108.199 108.800 0.346 0.000 2.642 59 G HA2 -0.152 3.808 3.960 0.000 0.000 0.231 59 G HA3 -0.152 3.808 3.960 0.000 0.000 0.231 59 G C -2.526 172.556 174.900 0.303 0.000 1.338 59 G CA -0.213 45.101 45.100 0.358 0.000 0.883 59 G HN 0.483 nan 8.290 nan 0.000 0.570 60 P HA 0.313 nan 4.420 nan 0.000 0.302 60 P C -0.167 177.026 177.300 -0.178 0.000 1.307 60 P CA -0.495 62.577 63.100 -0.046 0.000 0.754 60 P CB 0.415 32.043 31.700 -0.120 0.000 1.298 61 H N -1.321 117.473 119.070 -0.460 0.000 2.815 61 H HA 0.073 4.629 4.556 0.000 0.000 0.350 61 H C 0.040 175.195 175.328 -0.288 0.000 1.080 61 H CA -0.669 55.088 56.048 -0.486 0.000 1.433 61 H CB 0.006 29.509 29.762 -0.431 0.000 1.432 61 H HN 0.262 nan 8.280 nan 0.000 0.592 62 F N 3.351 123.196 119.950 -0.174 0.000 2.571 62 F HA -0.021 4.507 4.527 0.000 0.000 0.384 62 F C 0.169 175.892 175.800 -0.128 0.000 1.058 62 F CA -0.396 57.503 58.000 -0.169 0.000 1.200 62 F CB -0.118 38.812 39.000 -0.117 0.000 1.077 62 F HN 0.513 nan 8.300 nan 0.000 0.558 63 N N 7.745 126.219 118.700 -0.377 0.000 2.700 63 N HA 0.300 5.040 4.740 0.000 0.000 0.242 63 N C -2.247 173.072 175.510 -0.318 0.000 1.541 63 N CA -1.294 51.546 53.050 -0.350 0.000 0.764 63 N CB 0.534 38.835 38.487 -0.309 0.000 1.319 63 N HN 0.240 nan 8.380 nan 0.000 0.518 64 P HA -0.019 nan 4.420 nan 0.000 0.226 64 P C 0.750 177.953 177.300 -0.163 0.000 1.153 64 P CA 0.718 63.633 63.100 -0.308 0.000 0.777 64 P CB 0.562 31.997 31.700 -0.442 0.000 0.794 65 L N -0.790 120.366 121.223 -0.112 0.000 2.653 65 L HA 0.161 4.502 4.340 0.000 0.000 0.231 65 L C 0.305 177.163 176.870 -0.020 0.000 1.153 65 L CA -0.123 54.697 54.840 -0.034 0.000 0.933 65 L CB -0.571 41.495 42.059 0.012 0.000 1.175 65 L HN -0.178 nan 8.230 nan 0.000 0.473 66 S N 0.601 116.283 115.700 -0.030 0.000 3.550 66 S HA -0.190 4.280 4.470 0.000 0.000 0.372 66 S C 0.273 174.892 174.600 0.032 0.000 0.966 66 S CA 0.957 59.155 58.200 -0.003 0.000 1.229 66 S CB -1.325 61.870 63.200 -0.008 0.000 0.917 66 S HN 0.471 nan 8.310 nan 0.000 0.496 67 K N 0.337 120.782 120.400 0.074 0.000 2.288 67 K HA 0.517 4.837 4.320 0.000 0.000 0.234 67 K C 0.371 177.033 176.600 0.103 0.000 1.037 67 K CA -1.014 55.308 56.287 0.058 0.000 0.914 67 K CB 1.077 33.587 32.500 0.016 0.000 1.197 67 K HN 0.079 nan 8.250 nan 0.000 0.471 68 K N 0.604 120.997 120.400 -0.011 0.000 2.090 68 K HA 0.125 4.445 4.320 0.000 0.000 0.250 68 K C -0.323 176.029 176.600 -0.412 0.000 1.004 68 K CA -0.467 55.785 56.287 -0.059 0.000 0.919 68 K CB 0.584 33.058 32.500 -0.044 0.000 1.045 68 K HN 0.442 nan 8.250 nan 0.000 0.471 69 H N -0.748 117.961 119.070 -0.603 0.000 2.790 69 H HA 0.304 4.860 4.556 0.000 0.000 0.358 69 H C 0.017 175.136 175.328 -0.350 0.000 1.103 69 H CA 1.060 56.649 56.048 -0.765 0.000 1.426 69 H CB 0.661 30.229 29.762 -0.325 0.000 1.424 69 H HN 0.645 nan 8.280 nan 0.000 0.599 70 G N 1.535 109.790 108.800 -0.908 0.000 2.782 70 G HA2 0.489 4.449 3.960 0.000 0.000 0.304 70 G HA3 0.489 4.449 3.960 0.000 0.000 0.304 70 G C -0.549 174.075 174.900 -0.461 0.000 1.315 70 G CA -0.502 44.306 45.100 -0.487 0.000 0.791 70 G HN 0.883 nan 8.290 nan 0.000 0.519 71 G N -0.751 107.923 108.800 -0.211 0.000 2.477 71 G HA2 0.572 4.533 3.960 0.000 0.000 0.304 71 G HA3 0.572 4.533 3.960 0.000 0.000 0.304 71 G C -1.028 173.820 174.900 -0.087 0.000 1.175 71 G CA -1.031 44.006 45.100 -0.106 0.000 0.907 71 G HN 0.331 nan 8.290 nan 0.000 0.509 72 P HA -0.074 nan 4.420 nan 0.000 0.221 72 P C 0.940 178.228 177.300 -0.020 0.000 1.145 72 P CA 1.131 64.224 63.100 -0.011 0.000 0.795 72 P CB 0.315 32.036 31.700 0.036 0.000 0.775 73 K N -0.807 119.580 120.400 -0.022 0.000 2.404 73 K HA 0.084 4.404 4.320 0.000 0.000 0.194 73 K C 0.317 176.895 176.600 -0.035 0.000 1.023 73 K CA -0.037 56.237 56.287 -0.022 0.000 1.094 73 K CB 0.083 32.575 32.500 -0.013 0.000 0.841 73 K HN 0.201 nan 8.250 nan 0.000 0.523 74 D N 0.870 121.239 120.400 -0.053 0.000 2.312 74 D HA -0.014 4.626 4.640 0.000 0.000 0.248 74 D C 0.579 176.841 176.300 -0.063 0.000 1.086 74 D CA -0.135 53.829 54.000 -0.061 0.000 0.948 74 D CB 1.439 42.189 40.800 -0.084 0.000 1.162 74 D HN -0.115 nan 8.370 nan 0.000 0.446 75 D N 0.165 120.532 120.400 -0.055 0.000 2.123 75 D HA -0.136 4.504 4.640 0.000 0.000 0.200 75 D C 0.186 176.449 176.300 -0.063 0.000 0.976 75 D CA 0.843 54.812 54.000 -0.052 0.000 0.831 75 D CB 0.342 41.118 40.800 -0.041 0.000 0.974 75 D HN 0.300 nan 8.370 nan 0.000 0.469 76 E N 0.651 120.808 120.200 -0.072 0.000 1.941 76 E HA 0.206 4.556 4.350 0.000 0.000 0.275 76 E C -0.507 176.006 176.600 -0.144 0.000 1.113 76 E CA -0.214 56.134 56.400 -0.087 0.000 0.878 76 E CB -0.028 29.627 29.700 -0.075 0.000 1.070 76 E HN 0.197 nan 8.360 nan 0.000 0.399 77 R N 1.829 122.238 120.500 -0.152 0.000 2.733 77 R HA 0.440 4.780 4.340 0.000 0.000 0.272 77 R C -0.830 175.379 176.300 -0.151 0.000 1.029 77 R CA -0.973 54.977 56.100 -0.250 0.000 0.888 77 R CB 0.675 30.856 30.300 -0.199 0.000 1.251 77 R HN 0.345 nan 8.270 nan 0.000 0.464 78 H N -0.427 118.578 119.070 -0.108 0.000 2.551 78 H HA 0.128 4.685 4.556 0.000 0.000 0.358 78 H C 1.068 176.338 175.328 -0.097 0.000 1.151 78 H CA -0.677 55.324 56.048 -0.079 0.000 1.374 78 H CB 1.696 31.456 29.762 -0.002 0.000 1.473 78 H HN 0.269 nan 8.280 nan 0.000 0.574 79 V N 2.220 122.133 119.914 -0.001 0.000 2.392 79 V HA -0.216 3.905 4.120 0.000 0.000 0.249 79 V C 2.293 178.426 176.094 0.065 0.000 1.059 79 V CA 2.334 64.618 62.300 -0.027 0.000 1.051 79 V CB -0.715 31.008 31.823 -0.167 0.000 0.658 79 V HN 1.070 nan 8.190 nan 0.000 0.455 80 G N -0.643 108.213 108.800 0.094 0.000 2.776 80 G HA2 -0.090 3.871 3.960 0.000 0.000 0.209 80 G HA3 -0.090 3.871 3.960 0.000 0.000 0.209 80 G C 0.221 175.127 174.900 0.009 0.000 1.145 80 G CA -0.036 45.117 45.100 0.088 0.000 0.791 80 G HN 0.455 nan 8.290 nan 0.000 0.530 81 D N 0.853 121.260 120.400 0.012 0.000 2.416 81 D HA 0.175 4.815 4.640 0.000 0.000 0.240 81 D C 1.055 177.411 176.300 0.093 0.000 1.250 81 D CA 0.048 54.049 54.000 0.001 0.000 0.967 81 D CB 0.930 41.632 40.800 -0.163 0.000 1.059 81 D HN 0.155 nan 8.370 nan 0.000 0.512 82 L N 1.183 122.531 121.223 0.208 0.000 2.685 82 L HA 0.241 4.582 4.340 0.000 0.000 0.233 82 L C 1.603 178.631 176.870 0.263 0.000 1.173 82 L CA -0.330 54.639 54.840 0.215 0.000 0.961 82 L CB -0.317 41.882 42.059 0.234 0.000 1.217 82 L HN 0.493 nan 8.230 nan 0.000 0.478 83 G N 0.952 109.910 108.800 0.263 0.000 2.531 83 G HA2 -0.264 3.696 3.960 0.000 0.000 0.274 83 G HA3 -0.264 3.696 3.960 0.000 0.000 0.274 83 G C -0.191 174.853 174.900 0.240 0.000 1.159 83 G CA -0.311 44.923 45.100 0.223 0.000 0.969 83 G HN 0.326 nan 8.290 nan 0.000 0.554 84 N N -0.041 118.757 118.700 0.163 0.000 2.265 84 N HA 0.601 5.341 4.740 0.000 0.000 0.300 84 N C -0.143 175.396 175.510 0.048 0.000 1.148 84 N CA 0.239 53.364 53.050 0.125 0.000 0.772 84 N CB 2.313 40.850 38.487 0.084 0.000 1.434 84 N HN 1.252 nan 8.380 nan 0.000 0.481 85 V N -1.326 118.587 119.914 -0.003 0.000 2.630 85 V HA 0.717 4.837 4.120 0.000 0.000 0.305 85 V C 0.029 176.121 176.094 -0.003 0.000 1.046 85 V CA -0.370 61.862 62.300 -0.114 0.000 0.934 85 V CB 1.477 33.086 31.823 -0.357 0.000 1.003 85 V HN 0.564 nan 8.190 nan 0.000 0.451 86 T N 3.762 118.306 114.554 -0.016 0.000 2.786 86 T HA 0.764 5.114 4.350 0.000 0.000 0.283 86 T C 0.105 174.823 174.700 0.029 0.000 0.992 86 T CA 0.066 62.182 62.100 0.027 0.000 0.954 86 T CB 1.278 70.149 68.868 0.004 0.000 0.934 86 T HN 1.319 nan 8.240 nan 0.000 0.440 87 A N 3.317 126.187 122.820 0.082 0.000 2.304 87 A HA 0.650 4.970 4.320 0.000 0.000 0.301 87 A C 0.421 178.025 177.584 0.032 0.000 1.132 87 A CA -0.837 51.228 52.037 0.047 0.000 0.819 87 A CB 0.324 19.370 19.000 0.077 0.000 1.094 87 A HN 0.872 nan 8.150 nan 0.000 0.492 88 D N 1.593 121.999 120.400 0.010 0.000 2.403 88 D HA 0.414 5.054 4.640 0.000 0.000 0.278 88 D C 1.226 177.534 176.300 0.013 0.000 1.230 88 D CA 0.328 54.333 54.000 0.008 0.000 1.062 88 D CB 0.071 40.870 40.800 -0.002 0.000 1.119 88 D HN 0.449 nan 8.370 nan 0.000 0.557 89 K N -0.909 119.496 120.400 0.008 0.000 2.366 89 K HA -0.007 4.313 4.320 0.000 0.000 0.198 89 K C 1.441 178.045 176.600 0.007 0.000 1.044 89 K CA 0.867 57.159 56.287 0.010 0.000 0.973 89 K CB -0.933 31.571 32.500 0.006 0.000 0.767 89 K HN 0.425 nan 8.250 nan 0.000 0.475 90 N N -0.327 118.375 118.700 0.002 0.000 2.336 90 N HA 0.110 4.851 4.740 0.000 0.000 0.189 90 N C 1.037 176.543 175.510 -0.006 0.000 1.113 90 N CA 0.807 53.855 53.050 -0.002 0.000 0.858 90 N CB 0.900 39.383 38.487 -0.006 0.000 0.970 90 N HN 0.587 nan 8.380 nan 0.000 0.471 91 G N -0.030 108.768 108.800 -0.003 0.000 2.143 91 G HA2 -0.253 3.707 3.960 0.000 0.000 0.249 91 G HA3 -0.253 3.707 3.960 0.000 0.000 0.249 91 G C -0.180 174.701 174.900 -0.031 0.000 0.981 91 G CA 0.177 45.270 45.100 -0.012 0.000 0.665 91 G HN 0.182 nan 8.290 nan 0.000 0.528 92 V N 0.523 120.421 119.914 -0.026 0.000 2.435 92 V HA 0.813 4.934 4.120 0.000 0.000 0.290 92 V C 0.515 176.584 176.094 -0.042 0.000 1.030 92 V CA -0.150 62.127 62.300 -0.038 0.000 0.881 92 V CB 1.646 33.450 31.823 -0.031 0.000 0.983 92 V HN 1.208 nan 8.190 nan 0.000 0.445 93 A N 6.140 128.920 122.820 -0.067 0.000 2.330 93 A HA 0.806 5.126 4.320 0.000 0.000 0.313 93 A C -0.773 176.749 177.584 -0.104 0.000 1.124 93 A CA -0.540 51.447 52.037 -0.083 0.000 0.774 93 A CB 0.709 19.644 19.000 -0.108 0.000 1.198 93 A HN 0.596 nan 8.150 nan 0.000 0.465 94 I N 3.387 123.904 120.570 -0.090 0.000 2.325 94 I HA 0.253 4.424 4.170 0.000 0.000 0.291 94 I C -0.052 175.993 176.117 -0.121 0.000 1.019 94 I CA -0.419 60.828 61.300 -0.088 0.000 1.302 94 I CB 1.070 39.036 38.000 -0.057 0.000 1.401 94 I HN 0.297 nan 8.210 nan 0.000 0.485 95 V N 6.077 125.905 119.914 -0.144 0.000 2.407 95 V HA 0.370 4.490 4.120 0.000 0.000 0.278 95 V C -0.213 175.826 176.094 -0.092 0.000 1.037 95 V CA -0.326 61.868 62.300 -0.177 0.000 0.900 95 V CB 1.674 33.339 31.823 -0.263 0.000 0.983 95 V HN 0.693 nan 8.190 nan 0.000 0.459 96 D N 4.696 125.058 120.400 -0.064 0.000 2.337 96 D HA 0.471 5.112 4.640 0.000 0.000 0.238 96 D C -1.076 175.221 176.300 -0.004 0.000 1.331 96 D CA -0.081 53.901 54.000 -0.029 0.000 0.967 96 D CB 0.684 41.468 40.800 -0.026 0.000 1.382 96 D HN 0.421 nan 8.370 nan 0.000 0.549 97 I N 1.957 122.539 120.570 0.020 0.000 2.647 97 I HA 0.490 4.661 4.170 0.000 0.000 0.295 97 I C -0.609 175.543 176.117 0.059 0.000 1.078 97 I CA -1.143 60.189 61.300 0.053 0.000 1.048 97 I CB 2.592 40.657 38.000 0.107 0.000 1.239 97 I HN -0.001 nan 8.210 nan 0.000 0.421 98 V N 3.421 123.368 119.914 0.056 0.000 2.487 98 V HA 0.452 4.572 4.120 0.000 0.000 0.298 98 V C -1.074 175.055 176.094 0.059 0.000 1.028 98 V CA -0.476 61.856 62.300 0.054 0.000 0.860 98 V CB 1.806 33.650 31.823 0.035 0.000 0.991 98 V HN 0.673 nan 8.190 nan 0.000 0.427 99 D N 4.982 125.423 120.400 0.069 0.000 2.646 99 D HA 0.597 5.237 4.640 0.000 0.000 0.245 99 D C -1.752 174.568 176.300 0.034 0.000 1.099 99 D CA -1.506 52.530 54.000 0.060 0.000 0.849 99 D CB 3.476 44.330 40.800 0.089 0.000 1.448 99 D HN 0.297 nan 8.370 nan 0.000 0.489 100 P HA 0.010 nan 4.420 nan 0.000 0.220 100 P C 1.168 178.433 177.300 -0.057 0.000 1.154 100 P CA 0.173 63.258 63.100 -0.024 0.000 0.837 100 P CB 0.658 32.343 31.700 -0.025 0.000 0.815 101 L N 0.362 121.543 121.223 -0.070 0.000 2.240 101 L HA 0.114 4.454 4.340 0.000 0.000 0.211 101 L C 1.829 178.648 176.870 -0.084 0.000 1.106 101 L CA 0.449 55.195 54.840 -0.157 0.000 0.793 101 L CB -1.155 40.829 42.059 -0.126 0.000 0.927 101 L HN 0.037 nan 8.230 nan 0.000 0.446 102 I N -3.093 117.499 120.570 0.037 0.000 2.823 102 I HA 0.356 4.526 4.170 0.000 0.000 0.290 102 I C 0.461 176.642 176.117 0.106 0.000 1.091 102 I CA -0.022 61.354 61.300 0.127 0.000 1.365 102 I CB 1.216 39.295 38.000 0.132 0.000 1.427 102 I HN -0.124 nan 8.210 nan 0.000 0.583 103 S N 2.418 118.203 115.700 0.142 0.000 2.685 103 S HA 0.613 5.083 4.470 0.000 0.000 0.282 103 S C -0.020 174.611 174.600 0.051 0.000 1.159 103 S CA -0.893 57.372 58.200 0.108 0.000 0.833 103 S CB 1.698 64.997 63.200 0.165 0.000 1.151 103 S HN 0.705 nan 8.310 nan 0.000 0.485 104 L N 1.907 123.153 121.223 0.039 0.000 2.808 104 L HA 0.395 4.735 4.340 0.000 0.000 0.246 104 L C -0.099 176.775 176.870 0.007 0.000 1.153 104 L CA -0.088 54.752 54.840 -0.001 0.000 0.956 104 L CB 0.438 42.503 42.059 0.010 0.000 1.270 104 L HN 0.650 nan 8.230 nan 0.000 0.528 105 S N -1.564 114.157 115.700 0.035 0.000 2.552 105 S HA 0.784 5.254 4.470 0.000 0.000 0.272 105 S C -0.216 174.418 174.600 0.056 0.000 1.150 105 S CA -0.175 58.044 58.200 0.031 0.000 0.849 105 S CB 2.167 65.384 63.200 0.029 0.000 1.113 105 S HN 0.353 nan 8.310 nan 0.000 0.458 106 G N 1.813 110.635 108.800 0.037 0.000 2.615 106 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 106 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 106 G C 0.392 175.304 174.900 0.019 0.000 1.339 106 G CA 0.425 45.548 45.100 0.039 0.000 0.884 106 G HN 1.114 nan 8.290 nan 0.000 0.559 107 E N -1.096 119.082 120.200 -0.036 0.000 2.097 107 E HA -0.166 4.184 4.350 0.000 0.000 0.196 107 E C 1.753 178.210 176.600 -0.240 0.000 1.000 107 E CA 2.016 58.295 56.400 -0.203 0.000 0.804 107 E CB -0.140 29.305 29.700 -0.425 0.000 0.740 107 E HN 0.539 nan 8.360 nan 0.000 0.454 108 Y N 0.154 120.535 120.300 0.134 0.000 2.470 108 Y HA 0.192 4.742 4.550 0.000 0.000 0.284 108 Y C 0.740 176.785 175.900 0.241 0.000 1.188 108 Y CA -0.134 58.101 58.100 0.225 0.000 1.269 108 Y CB 0.388 38.911 38.460 0.105 0.000 1.094 108 Y HN -0.139 nan 8.280 nan 0.000 0.518 109 S N 1.576 117.387 115.700 0.184 0.000 2.537 109 S HA 0.061 4.531 4.470 0.000 0.000 0.286 109 S C 1.140 175.663 174.600 -0.128 0.000 1.299 109 S CA -0.350 57.872 58.200 0.036 0.000 1.067 109 S CB 0.022 63.209 63.200 -0.021 0.000 0.864 109 S HN 0.508 nan 8.310 nan 0.000 0.494 110 I N 3.343 123.812 120.570 -0.169 0.000 3.928 110 I HA 0.379 4.549 4.170 0.000 0.000 0.335 110 I C -0.186 175.735 176.117 -0.327 0.000 1.325 110 I CA -0.587 60.513 61.300 -0.335 0.000 1.107 110 I CB 0.008 37.829 38.000 -0.298 0.000 1.014 110 I HN 0.374 nan 8.210 nan 0.000 0.400 111 I N 3.682 124.107 120.570 -0.242 0.000 2.683 111 I HA 0.130 4.301 4.170 0.000 0.000 0.286 111 I C 1.527 177.541 176.117 -0.171 0.000 1.175 111 I CA 1.255 62.439 61.300 -0.194 0.000 1.429 111 I CB -0.148 37.779 38.000 -0.122 0.000 1.371 111 I HN 0.612 nan 8.210 nan 0.000 0.569 112 G N 6.142 114.856 108.800 -0.143 0.000 2.176 112 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 112 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 112 G C 0.586 175.412 174.900 -0.124 0.000 0.979 112 G CA -0.172 44.864 45.100 -0.106 0.000 0.641 112 G HN 0.591 nan 8.290 nan 0.000 0.530 113 R N -0.540 119.845 120.500 -0.190 0.000 2.719 113 R HA 0.717 5.058 4.340 0.000 0.000 0.233 113 R C -0.487 175.740 176.300 -0.120 0.000 1.257 113 R CA -0.286 55.694 56.100 -0.200 0.000 1.109 113 R CB 0.615 30.691 30.300 -0.374 0.000 1.447 113 R HN 0.116 nan 8.270 nan 0.000 0.537 114 T N 1.317 115.827 114.554 -0.073 0.000 2.807 114 T HA 0.322 4.672 4.350 0.000 0.000 0.279 114 T C -0.727 173.963 174.700 -0.017 0.000 0.993 114 T CA -0.579 61.504 62.100 -0.028 0.000 0.970 114 T CB 1.327 70.197 68.868 0.004 0.000 0.950 114 T HN 0.228 nan 8.240 nan 0.000 0.441 115 M N 4.436 124.017 119.600 -0.032 0.000 2.188 115 M HA 0.547 5.027 4.480 0.000 0.000 0.357 115 M C -1.260 174.985 176.300 -0.092 0.000 1.204 115 M CA -0.357 54.903 55.300 -0.067 0.000 1.095 115 M CB 0.513 33.106 32.600 -0.012 0.000 1.604 115 M HN 0.357 nan 8.290 nan 0.000 0.464 116 V N 5.190 125.023 119.914 -0.134 0.000 2.735 116 V HA 0.670 4.790 4.120 0.000 0.000 0.310 116 V C -1.194 174.814 176.094 -0.143 0.000 1.061 116 V CA -0.952 61.223 62.300 -0.209 0.000 0.913 116 V CB 2.013 33.564 31.823 -0.453 0.000 1.005 116 V HN 0.630 nan 8.190 nan 0.000 0.428 117 V N 4.424 124.283 119.914 -0.092 0.000 2.448 117 V HA 0.576 4.696 4.120 0.000 0.000 0.295 117 V C -0.469 175.588 176.094 -0.062 0.000 1.025 117 V CA -0.218 62.121 62.300 0.065 0.000 0.859 117 V CB 1.306 33.209 31.823 0.134 0.000 0.988 117 V HN 0.916 nan 8.190 nan 0.000 0.431 118 H N 3.479 122.622 119.070 0.121 0.000 2.508 118 H HA 0.311 4.867 4.556 0.001 0.000 0.344 118 H C 0.657 176.119 175.328 0.223 0.000 1.192 118 H CA 0.134 56.269 56.048 0.144 0.000 1.290 118 H CB 2.051 31.909 29.762 0.160 0.000 1.571 118 H HN 0.847 nan 8.280 nan 0.000 0.555 119 E N 1.080 121.483 120.200 0.339 0.000 2.106 119 E HA -0.083 4.267 4.350 0.000 0.000 0.192 119 E C -0.309 176.446 176.600 0.258 0.000 0.984 119 E CA 1.136 57.711 56.400 0.291 0.000 0.806 119 E CB 0.397 30.203 29.700 0.177 0.000 0.750 119 E HN 0.397 nan 8.360 nan 0.000 0.458 120 K N 0.069 120.563 120.400 0.156 0.000 2.313 120 K HA 0.397 4.717 4.320 0.000 0.000 0.235 120 K C -2.677 173.917 176.600 -0.011 0.000 1.035 120 K CA -2.435 53.859 56.287 0.012 0.000 0.868 120 K CB 1.584 34.099 32.500 0.025 0.000 1.232 120 K HN -0.160 nan 8.250 nan 0.000 0.459 121 P HA -0.060 nan 4.420 nan 0.000 0.269 121 P C -1.091 176.238 177.300 0.049 0.000 1.209 121 P CA 0.040 63.127 63.100 -0.023 0.000 0.776 121 P CB 0.402 32.080 31.700 -0.036 0.000 0.876 122 D N 1.743 122.207 120.400 0.108 0.000 2.264 122 D HA 0.022 4.662 4.640 0.000 0.000 0.250 122 D C 0.339 176.723 176.300 0.140 0.000 1.113 122 D CA -0.250 53.858 54.000 0.179 0.000 0.871 122 D CB 0.635 41.639 40.800 0.339 0.000 1.167 122 D HN 0.311 nan 8.370 nan 0.000 0.447 123 D N 2.901 123.372 120.400 0.117 0.000 2.328 123 D HA -0.031 4.610 4.640 0.000 0.000 0.226 123 D C 0.909 177.267 176.300 0.097 0.000 1.066 123 D CA -0.263 53.787 54.000 0.084 0.000 0.861 123 D CB -0.320 40.511 40.800 0.052 0.000 0.912 123 D HN 0.293 nan 8.370 nan 0.000 0.521 124 L N -0.540 120.777 121.223 0.156 0.000 3.865 124 L HA -0.107 4.233 4.340 0.000 0.000 0.408 124 L C 1.454 178.351 176.870 0.045 0.000 1.209 124 L CA 0.618 55.508 54.840 0.083 0.000 0.940 124 L CB -2.239 39.840 42.059 0.032 0.000 1.971 124 L HN 0.453 nan 8.230 nan 0.000 0.899 125 G N -1.288 107.611 108.800 0.165 0.000 2.155 125 G HA2 -0.353 3.608 3.960 0.000 0.000 0.257 125 G HA3 -0.353 3.608 3.960 0.000 0.000 0.257 125 G C 0.931 175.858 174.900 0.044 0.000 0.983 125 G CA 0.466 45.635 45.100 0.115 0.000 0.676 125 G HN 0.418 nan 8.290 nan 0.000 0.528 126 R N 0.079 120.603 120.500 0.040 0.000 2.509 126 R HA 0.269 4.610 4.340 0.000 0.000 0.300 126 R C 2.146 178.457 176.300 0.018 0.000 0.985 126 R CA 0.571 56.682 56.100 0.019 0.000 1.092 126 R CB 0.212 30.519 30.300 0.012 0.000 1.237 126 R HN 0.347 nan 8.270 nan 0.000 0.546 127 G N 0.656 109.470 108.800 0.023 0.000 2.421 127 G HA2 -0.025 3.935 3.960 0.000 0.000 0.217 127 G HA3 -0.025 3.935 3.960 0.000 0.000 0.217 127 G C 1.062 175.968 174.900 0.008 0.000 1.143 127 G CA 0.948 46.057 45.100 0.015 0.000 0.784 127 G HN 0.455 nan 8.290 nan 0.000 0.541 128 G N -0.408 108.397 108.800 0.007 0.000 2.179 128 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 128 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 128 G C 0.174 175.075 174.900 0.002 0.000 0.990 128 G CA 0.393 45.495 45.100 0.004 0.000 0.646 128 G HN 0.995 nan 8.290 nan 0.000 0.517 129 N N -0.055 118.646 118.700 0.001 0.000 2.531 129 N HA 0.502 5.243 4.740 0.000 0.000 0.290 129 N C 0.783 176.291 175.510 -0.004 0.000 1.257 129 N CA -0.370 52.679 53.050 -0.002 0.000 0.863 129 N CB 0.955 39.441 38.487 -0.003 0.000 1.320 129 N HN 0.127 nan 8.380 nan 0.000 0.538 130 E N -0.352 119.845 120.200 -0.005 0.000 2.077 130 E HA -0.284 4.067 4.350 0.000 0.000 0.193 130 E C 0.896 177.487 176.600 -0.015 0.000 0.989 130 E CA 1.267 57.663 56.400 -0.007 0.000 0.800 130 E CB 0.072 29.769 29.700 -0.005 0.000 0.746 130 E HN 0.681 nan 8.360 nan 0.000 0.452 131 E N 0.315 120.502 120.200 -0.023 0.000 2.110 131 E HA -0.165 4.185 4.350 0.000 0.000 0.193 131 E C 1.947 178.510 176.600 -0.063 0.000 0.988 131 E CA 1.297 57.671 56.400 -0.044 0.000 0.804 131 E CB -0.403 29.276 29.700 -0.035 0.000 0.745 131 E HN 0.124 nan 8.360 nan 0.000 0.458 132 S N -0.955 114.724 115.700 -0.035 0.000 2.387 132 S HA -0.193 4.277 4.470 0.000 0.000 0.230 132 S C 1.944 176.544 174.600 -0.000 0.000 1.035 132 S CA 2.043 60.231 58.200 -0.020 0.000 1.014 132 S CB -0.719 62.489 63.200 0.012 0.000 0.836 132 S HN 0.637 nan 8.310 nan 0.000 0.466 133 T N -2.039 112.519 114.554 0.005 0.000 3.160 133 T HA 0.223 4.573 4.350 0.000 0.000 0.257 133 T C 1.523 176.250 174.700 0.045 0.000 1.147 133 T CA 1.044 63.163 62.100 0.032 0.000 1.064 133 T CB 0.008 68.887 68.868 0.017 0.000 0.949 133 T HN 0.260 nan 8.240 nan 0.000 0.526 134 S N 1.116 116.799 115.700 -0.028 0.000 2.691 134 S HA 0.126 4.596 4.470 0.000 0.000 0.241 134 S C 1.974 176.412 174.600 -0.270 0.000 1.077 134 S CA 0.607 58.782 58.200 -0.042 0.000 0.900 134 S CB 0.422 63.572 63.200 -0.085 0.000 0.805 134 S HN 0.810 nan 8.310 nan 0.000 0.529 135 T N -2.379 111.898 114.554 -0.462 0.000 3.058 135 T HA 0.467 4.817 4.350 0.000 0.000 0.278 135 T C 1.300 175.525 174.700 -0.791 0.000 0.974 135 T CA 0.793 62.484 62.100 -0.682 0.000 0.893 135 T CB 0.657 69.315 68.868 -0.350 0.000 1.138 135 T HN 0.595 nan 8.240 nan 0.000 0.529 136 G N 2.569 110.980 108.800 -0.649 0.000 2.159 136 G HA2 -0.332 3.628 3.960 0.000 0.000 0.256 136 G HA3 -0.332 3.628 3.960 0.000 0.000 0.256 136 G C 0.433 175.293 174.900 -0.066 0.000 0.977 136 G CA 0.089 45.080 45.100 -0.181 0.000 0.652 136 G HN 0.637 nan 8.290 nan 0.000 0.531 137 N N -1.942 116.695 118.700 -0.105 0.000 2.747 137 N HA -0.265 4.475 4.740 0.000 0.000 0.249 137 N C 1.422 176.913 175.510 -0.032 0.000 1.107 137 N CA 1.449 54.469 53.050 -0.050 0.000 0.707 137 N CB -1.346 37.130 38.487 -0.017 0.000 1.054 137 N HN 1.564 nan 8.380 nan 0.000 0.555 138 A N -0.006 122.770 122.820 -0.073 0.000 2.167 138 A HA 0.410 4.730 4.320 0.000 0.000 0.214 138 A C 1.585 179.171 177.584 0.002 0.000 1.151 138 A CA 1.796 53.797 52.037 -0.061 0.000 0.735 138 A CB -0.193 18.696 19.000 -0.185 0.000 0.802 138 A HN 1.159 nan 8.150 nan 0.000 0.467 139 G N -0.370 108.443 108.800 0.021 0.000 2.562 139 G HA2 -0.126 3.834 3.960 0.000 0.000 0.250 139 G HA3 -0.126 3.834 3.960 0.000 0.000 0.250 139 G C 0.420 175.471 174.900 0.252 0.000 1.269 139 G CA 0.452 45.620 45.100 0.112 0.000 0.919 139 G HN 1.804 nan 8.290 nan 0.000 0.574 140 S N -0.156 115.664 115.700 0.201 0.000 2.576 140 S HA 0.475 4.945 4.470 0.000 0.000 0.272 140 S C 0.538 175.261 174.600 0.203 0.000 1.352 140 S CA 0.584 58.894 58.200 0.184 0.000 1.021 140 S CB 0.746 64.008 63.200 0.102 0.000 0.887 140 S HN 0.812 nan 8.310 nan 0.000 0.542 141 R N 2.030 122.568 120.500 0.064 0.000 2.205 141 R HA 0.320 4.660 4.340 0.000 0.000 0.342 141 R C 0.550 176.808 176.300 -0.071 0.000 1.058 141 R CA -0.286 55.740 56.100 -0.123 0.000 0.904 141 R CB 0.246 30.444 30.300 -0.170 0.000 1.089 141 R HN 0.653 nan 8.270 nan 0.000 0.471 142 L N 1.394 122.581 121.223 -0.059 0.000 2.179 142 L HA 0.123 4.463 4.340 0.000 0.000 0.208 142 L C 0.899 177.738 176.870 -0.052 0.000 1.096 142 L CA 0.729 55.549 54.840 -0.033 0.000 0.779 142 L CB -0.007 42.038 42.059 -0.023 0.000 0.922 142 L HN 0.614 nan 8.230 nan 0.000 0.443 143 A N -1.227 121.548 122.820 -0.075 0.000 2.612 143 A HA 0.648 4.968 4.320 0.000 0.000 0.293 143 A C -1.232 176.306 177.584 -0.075 0.000 1.075 143 A CA -0.459 51.543 52.037 -0.060 0.000 0.680 143 A CB 1.334 20.310 19.000 -0.041 0.000 1.279 143 A HN 0.228 nan 8.150 nan 0.000 0.411 144 c N -1.225 117.341 118.600 -0.056 0.000 3.275 144 c HA 1.026 5.596 4.570 0.000 0.000 0.340 144 c C 0.010 174.082 174.090 -0.030 0.000 1.366 144 c CA -0.071 56.222 56.329 -0.060 0.000 1.227 144 c CB 1.180 43.634 42.510 -0.094 0.000 1.512 144 c HN 2.477 nan 8.230 nan 0.000 0.461 145 G N -0.104 108.684 108.800 -0.020 0.000 2.677 145 G HA2 0.652 4.612 3.960 0.000 0.000 0.291 145 G HA3 0.652 4.612 3.960 0.000 0.000 0.291 145 G C -1.647 173.248 174.900 -0.008 0.000 1.435 145 G CA -0.513 44.582 45.100 -0.008 0.000 0.826 145 G HN 1.280 nan 8.290 nan 0.000 0.491 146 V N 1.117 121.025 119.914 -0.009 0.000 2.607 146 V HA 0.342 4.462 4.120 0.000 0.000 0.289 146 V C 0.483 176.564 176.094 -0.023 0.000 1.053 146 V CA -0.419 61.868 62.300 -0.021 0.000 0.996 146 V CB 1.398 33.210 31.823 -0.019 0.000 0.995 146 V HN 0.548 nan 8.190 nan 0.000 0.476 147 I N 3.893 124.427 120.570 -0.061 0.000 2.396 147 I HA 0.479 4.649 4.170 0.000 0.000 0.289 147 I C 0.905 176.978 176.117 -0.074 0.000 1.056 147 I CA 0.537 61.787 61.300 -0.084 0.000 1.365 147 I CB 0.748 38.595 38.000 -0.255 0.000 1.407 147 I HN 0.745 nan 8.210 nan 0.000 0.509 148 G N 6.343 115.130 108.800 -0.023 0.000 2.537 148 G HA2 0.675 4.635 3.960 0.000 0.000 0.308 148 G HA3 0.675 4.635 3.960 0.000 0.000 0.308 148 G C -0.546 174.359 174.900 0.008 0.000 1.237 148 G CA -0.836 44.256 45.100 -0.013 0.000 0.968 148 G HN 0.461 nan 8.290 nan 0.000 0.481 149 I N 1.111 121.684 120.570 0.005 0.000 2.618 149 I HA 0.347 4.517 4.170 0.000 0.000 0.284 149 I C 0.895 177.037 176.117 0.043 0.000 1.146 149 I CA 0.156 61.468 61.300 0.020 0.000 1.425 149 I CB 1.108 39.114 38.000 0.010 0.000 1.383 149 I HN 0.519 nan 8.210 nan 0.000 0.562 150 A N 7.058 129.917 122.820 0.065 0.000 2.346 150 A HA 0.566 4.886 4.320 0.000 0.000 0.313 150 A C -0.283 177.339 177.584 0.063 0.000 1.140 150 A CA -0.780 51.304 52.037 0.078 0.000 0.826 150 A CB 1.314 20.390 19.000 0.127 0.000 1.332 150 A HN 0.708 nan 8.150 nan 0.000 0.457 151 K N 0.000 120.434 120.400 0.057 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.312 56.287 0.042 0.000 0.838 151 K CB 0.000 32.520 32.500 0.033 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543