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 2cns_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTISILSTT DLPAAWQIEQ RAHAFPWSEK TFFGNQGERY LNLKLTADDR DATA SEQUENCE MAAFAITQVV LDEATLFNIA VDPDFQRRGL GRMLLEHLID ELETRGVVTL DATA SEQUENCE WLEVRASNAA AIALYESLGF NEATIRRNYY PTAQGHEDAI IMALPISMKL DATA SEQUENCE H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.301 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 2.307 120.992 118.700 -0.025 0.000 2.419 2 N HA 0.765 5.505 4.740 0.001 0.000 0.277 2 N C -1.330 174.134 175.510 -0.077 0.000 1.006 2 N CA -0.606 52.407 53.050 -0.060 0.000 0.923 2 N CB 1.827 40.276 38.487 -0.063 0.000 1.140 2 N HN 0.570 nan 8.380 nan 0.000 0.488 3 T N 2.251 116.749 114.554 -0.093 0.000 2.881 3 T HA 0.427 4.778 4.350 0.001 0.000 0.291 3 T C -0.483 174.151 174.700 -0.109 0.000 0.990 3 T CA -0.417 61.633 62.100 -0.084 0.000 0.976 3 T CB 0.792 69.634 68.868 -0.043 0.000 0.970 3 T HN 0.211 nan 8.240 nan 0.000 0.438 4 I N 3.645 124.130 120.570 -0.143 0.000 2.359 4 I HA 0.583 4.753 4.170 0.001 0.000 0.294 4 I C 0.438 176.540 176.117 -0.026 0.000 0.987 4 I CA 0.189 61.413 61.300 -0.127 0.000 1.225 4 I CB 1.490 39.323 38.000 -0.277 0.000 1.366 4 I HN 0.755 nan 8.210 nan 0.000 0.466 5 S N 5.955 121.656 115.700 0.001 0.000 2.671 5 S HA 0.603 5.073 4.470 0.001 0.000 0.277 5 S C -0.636 173.989 174.600 0.042 0.000 1.165 5 S CA -0.991 57.224 58.200 0.025 0.000 0.822 5 S CB 1.127 64.337 63.200 0.017 0.000 1.150 5 S HN 0.244 nan 8.310 nan 0.000 0.479 6 I N 1.733 122.330 120.570 0.045 0.000 2.648 6 I HA 0.133 4.303 4.170 0.001 0.000 0.284 6 I C 0.106 176.252 176.117 0.047 0.000 1.153 6 I CA -0.379 60.953 61.300 0.052 0.000 1.426 6 I CB 0.396 38.424 38.000 0.045 0.000 1.381 6 I HN 0.730 nan 8.210 nan 0.000 0.571 7 L N 8.076 129.333 121.223 0.057 0.000 2.407 7 L HA 0.111 4.452 4.340 0.001 0.000 0.282 7 L C 0.722 177.596 176.870 0.008 0.000 1.110 7 L CA 0.397 55.259 54.840 0.037 0.000 0.863 7 L CB 0.094 42.181 42.059 0.047 0.000 1.207 7 L HN 0.759 nan 8.230 nan 0.000 0.454 8 S N 1.837 117.541 115.700 0.006 0.000 2.738 8 S HA 0.381 4.852 4.470 0.001 0.000 0.284 8 S C 1.171 175.762 174.600 -0.015 0.000 1.146 8 S CA -0.010 58.190 58.200 0.001 0.000 0.997 8 S CB 1.088 64.296 63.200 0.014 0.000 1.081 8 S HN 0.627 nan 8.310 nan 0.000 0.553 9 T N 1.407 115.959 114.554 -0.003 0.000 2.684 9 T HA -0.106 4.244 4.350 0.001 0.000 0.267 9 T C 1.831 176.557 174.700 0.043 0.000 1.036 9 T CA 2.167 64.274 62.100 0.012 0.000 1.148 9 T CB -1.125 67.764 68.868 0.035 0.000 0.863 9 T HN 0.764 nan 8.240 nan 0.000 0.436 10 T N 1.986 116.566 114.554 0.043 0.000 2.822 10 T HA -0.135 4.215 4.350 0.001 0.000 0.270 10 T C 1.455 176.185 174.700 0.049 0.000 1.064 10 T CA 1.265 63.395 62.100 0.051 0.000 1.131 10 T CB -0.402 68.489 68.868 0.038 0.000 0.858 10 T HN 0.409 nan 8.240 nan 0.000 0.483 11 D N 0.558 120.975 120.400 0.027 0.000 2.347 11 D HA 0.117 4.757 4.640 0.001 0.000 0.213 11 D C 2.059 178.368 176.300 0.015 0.000 0.985 11 D CA 0.196 54.209 54.000 0.023 0.000 0.879 11 D CB -0.085 40.723 40.800 0.013 0.000 0.919 11 D HN 0.366 nan 8.370 nan 0.000 0.526 12 L N 0.901 122.121 121.223 -0.006 0.000 2.017 12 L HA -0.132 4.209 4.340 0.001 0.000 0.208 12 L C -0.359 176.549 176.870 0.064 0.000 1.073 12 L CA 1.457 56.254 54.840 -0.072 0.000 0.745 12 L CB -1.719 40.121 42.059 -0.364 0.000 0.894 12 L HN 0.012 nan 8.230 nan 0.000 0.432 13 P HA -0.191 nan 4.420 nan 0.000 0.216 13 P C 1.478 178.887 177.300 0.181 0.000 1.153 13 P CA 1.886 65.146 63.100 0.266 0.000 0.858 13 P CB 0.005 31.838 31.700 0.222 0.000 0.789 14 A N -0.344 122.537 122.820 0.101 0.000 1.930 14 A HA -0.047 4.273 4.320 0.001 0.000 0.217 14 A C 2.277 179.879 177.584 0.030 0.000 1.175 14 A CA 1.861 53.936 52.037 0.063 0.000 0.627 14 A CB -1.516 17.518 19.000 0.057 0.000 0.815 14 A HN 0.190 nan 8.150 nan 0.000 0.443 15 A N -1.209 121.606 122.820 -0.008 0.000 1.968 15 A HA -0.134 4.186 4.320 0.001 0.000 0.217 15 A C 2.078 179.468 177.584 -0.323 0.000 1.169 15 A CA 1.161 53.109 52.037 -0.148 0.000 0.638 15 A CB -0.852 17.973 19.000 -0.291 0.000 0.812 15 A HN 0.884 nan 8.150 nan 0.000 0.446 16 W N 0.501 121.461 121.300 -0.566 0.000 2.363 16 W HA -0.189 4.469 4.660 -0.003 0.000 0.296 16 W C 1.701 178.011 176.519 -0.348 0.000 1.212 16 W CA 1.602 58.471 57.345 -0.793 0.000 1.260 16 W CB -0.119 29.047 29.460 -0.490 0.000 1.131 16 W HN 0.335 nan 8.180 nan 0.000 0.530 17 Q N 0.982 120.610 119.800 -0.287 0.000 2.096 17 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 17 Q C 2.229 178.098 176.000 -0.219 0.000 0.982 17 Q CA 1.946 57.568 55.803 -0.300 0.000 0.850 17 Q CB -0.972 27.701 28.738 -0.110 0.000 0.901 17 Q HN 0.508 nan 8.270 nan 0.000 0.422 18 I N 0.574 121.102 120.570 -0.069 0.000 2.226 18 I HA -0.281 3.889 4.170 0.001 0.000 0.245 18 I C 2.386 178.541 176.117 0.063 0.000 1.100 18 I CA 1.274 62.614 61.300 0.066 0.000 1.374 18 I CB -0.261 37.901 38.000 0.271 0.000 1.057 18 I HN 0.205 nan 8.210 nan 0.000 0.413 19 E N 1.329 121.570 120.200 0.069 0.000 2.097 19 E HA -0.298 4.052 4.350 0.001 0.000 0.196 19 E C 2.100 178.642 176.600 -0.095 0.000 1.000 19 E CA 1.901 58.349 56.400 0.080 0.000 0.804 19 E CB -0.115 29.490 29.700 -0.159 0.000 0.740 19 E HN 0.489 nan 8.360 nan 0.000 0.454 20 Q N -0.750 118.830 119.800 -0.366 0.000 2.137 20 Q HA 0.048 4.388 4.340 0.001 0.000 0.198 20 Q C 2.331 178.206 176.000 -0.209 0.000 0.960 20 Q CA 1.004 56.588 55.803 -0.365 0.000 0.847 20 Q CB 0.042 28.421 28.738 -0.598 0.000 0.915 20 Q HN 0.182 nan 8.270 nan 0.000 0.448 21 R N -0.041 120.351 120.500 -0.179 0.000 2.148 21 R HA -0.007 4.333 4.340 0.001 0.000 0.223 21 R C 1.853 178.090 176.300 -0.105 0.000 1.088 21 R CA 1.181 57.206 56.100 -0.124 0.000 0.985 21 R CB 0.000 30.243 30.300 -0.096 0.000 0.880 21 R HN 0.150 nan 8.270 nan 0.000 0.451 22 A N -0.100 122.661 122.820 -0.097 0.000 1.993 22 A HA 0.100 4.421 4.320 0.001 0.000 0.207 22 A C 0.358 177.817 177.584 -0.208 0.000 1.224 22 A CA 0.065 52.011 52.037 -0.151 0.000 0.749 22 A CB 0.084 18.975 19.000 -0.182 0.000 0.884 22 A HN 0.135 nan 8.150 nan 0.000 0.467 23 H N -0.522 118.487 119.070 -0.101 0.000 2.548 23 H HA 0.423 4.979 4.556 -0.001 0.000 0.331 23 H C 1.356 176.619 175.328 -0.108 0.000 1.093 23 H CA 0.328 56.329 56.048 -0.078 0.000 1.367 23 H CB 1.648 31.381 29.762 -0.049 0.000 1.455 23 H HN 0.304 nan 8.280 nan 0.000 0.519 24 A N 4.123 126.937 122.820 -0.011 0.000 1.933 24 A HA -0.113 4.208 4.320 0.001 0.000 0.218 24 A C 0.395 177.695 177.584 -0.474 0.000 1.175 24 A CA 1.071 52.952 52.037 -0.261 0.000 0.628 24 A CB -0.111 18.718 19.000 -0.286 0.000 0.814 24 A HN 0.483 nan 8.150 nan 0.000 0.444 25 F N 0.980 120.992 119.950 0.104 0.000 2.453 25 F HA 0.349 4.877 4.527 0.003 0.000 0.358 25 F C -2.359 173.518 175.800 0.129 0.000 1.129 25 F CA -2.698 55.372 58.000 0.116 0.000 1.200 25 F CB 1.014 40.093 39.000 0.133 0.000 1.431 25 F HN 0.018 nan 8.300 nan 0.000 0.503 26 P HA 0.002 nan 4.420 nan 0.000 0.272 26 P C -0.218 177.282 177.300 0.334 0.000 1.223 26 P CA -0.316 62.867 63.100 0.138 0.000 0.784 26 P CB 0.813 32.541 31.700 0.046 0.000 0.923 27 W N 1.075 122.505 121.300 0.216 0.000 2.123 27 W HA 0.087 4.747 4.660 -0.001 0.000 0.351 27 W C 1.268 178.031 176.519 0.405 0.000 1.292 27 W CA -0.443 57.074 57.345 0.287 0.000 1.263 27 W CB -0.867 28.790 29.460 0.327 0.000 1.165 27 W HN 0.392 nan 8.180 nan 0.000 0.590 28 S N -0.122 115.893 115.700 0.526 0.000 2.608 28 S HA 0.033 4.504 4.470 0.001 0.000 0.261 28 S C 1.003 175.735 174.600 0.219 0.000 1.314 28 S CA -0.180 58.257 58.200 0.396 0.000 0.992 28 S CB 1.171 64.494 63.200 0.205 0.000 0.935 28 S HN 0.577 nan 8.310 nan 0.000 0.564 29 E N 0.683 120.803 120.200 -0.133 0.000 2.110 29 E HA -0.204 4.146 4.350 0.001 0.000 0.193 29 E C 2.009 178.514 176.600 -0.159 0.000 0.988 29 E CA 1.351 57.331 56.400 -0.701 0.000 0.804 29 E CB -0.146 29.147 29.700 -0.678 0.000 0.745 29 E HN 0.782 nan 8.360 nan 0.000 0.458 30 K N -0.118 120.238 120.400 -0.074 0.000 2.002 30 K HA -0.138 4.182 4.320 0.001 0.000 0.209 30 K C 2.070 178.680 176.600 0.017 0.000 1.048 30 K CA 2.067 58.334 56.287 -0.033 0.000 0.930 30 K CB -0.264 32.207 32.500 -0.049 0.000 0.714 30 K HN -0.000 nan 8.250 nan 0.000 0.438 31 T N 0.820 115.385 114.554 0.018 0.000 2.684 31 T HA -0.178 4.173 4.350 0.001 0.000 0.267 31 T C 1.457 176.146 174.700 -0.018 0.000 1.036 31 T CA 1.641 63.693 62.100 -0.080 0.000 1.148 31 T CB -0.468 68.317 68.868 -0.139 0.000 0.863 31 T HN 0.311 nan 8.240 nan 0.000 0.436 32 F N 0.917 120.945 119.950 0.130 0.000 2.095 32 F HA -0.074 4.456 4.527 0.004 0.000 0.298 32 F C 1.739 177.509 175.800 -0.051 0.000 1.104 32 F CA 1.258 59.401 58.000 0.238 0.000 1.232 32 F CB -0.442 38.707 39.000 0.248 0.000 0.987 32 F HN 0.094 nan 8.300 nan 0.000 0.475 33 F N 0.193 120.115 119.950 -0.047 0.000 2.407 33 F HA 0.044 4.571 4.527 -0.001 0.000 0.299 33 F C 2.546 178.199 175.800 -0.245 0.000 1.097 33 F CA 1.157 59.060 58.000 -0.162 0.000 1.422 33 F CB -1.115 37.810 39.000 -0.126 0.000 1.067 33 F HN 0.032 nan 8.300 nan 0.000 0.539 34 G N -0.779 107.965 108.800 -0.093 0.000 2.484 34 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 34 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 34 G C 0.802 175.477 174.900 -0.375 0.000 1.130 34 G CA 0.131 45.118 45.100 -0.188 0.000 0.784 34 G HN 0.261 nan 8.290 nan 0.000 0.543 35 N N 1.064 119.448 118.700 -0.527 0.000 3.091 35 N HA 0.206 4.946 4.740 0.001 0.000 0.301 35 N C -0.193 174.534 175.510 -1.305 0.000 1.325 35 N CA 0.114 52.625 53.050 -0.898 0.000 1.143 35 N CB 0.326 38.475 38.487 -0.563 0.000 1.450 35 N HN 0.227 nan 8.380 nan 0.000 0.542 36 Q N -0.734 118.440 119.800 -1.043 0.000 2.605 36 Q HA 0.631 4.972 4.340 0.001 0.000 0.296 36 Q C 0.650 176.432 176.000 -0.365 0.000 1.056 36 Q CA -0.747 54.657 55.803 -0.666 0.000 0.778 36 Q CB 1.598 30.114 28.738 -0.371 0.000 1.497 36 Q HN 0.256 nan 8.270 nan 0.000 0.443 37 G N 0.840 109.593 108.800 -0.079 0.000 2.488 37 G HA2 -0.244 3.716 3.960 0.001 0.000 0.237 37 G HA3 -0.244 3.716 3.960 0.001 0.000 0.237 37 G C -0.787 174.236 174.900 0.204 0.000 1.209 37 G CA -0.290 44.838 45.100 0.048 0.000 0.929 37 G HN 0.535 nan 8.290 nan 0.000 0.578 38 E N 1.522 121.825 120.200 0.170 0.000 2.480 38 E HA 0.374 4.724 4.350 0.001 0.000 0.258 38 E C 1.055 177.752 176.600 0.161 0.000 0.984 38 E CA 0.684 57.169 56.400 0.143 0.000 0.930 38 E CB 0.107 29.857 29.700 0.085 0.000 0.936 38 E HN 0.615 nan 8.360 nan 0.000 0.466 39 R N 0.902 121.453 120.500 0.084 0.000 3.922 39 R HA -0.242 4.099 4.340 0.001 0.000 0.447 39 R C -0.664 175.591 176.300 -0.075 0.000 1.035 39 R CA 0.854 56.950 56.100 -0.006 0.000 1.289 39 R CB -1.767 28.496 30.300 -0.061 0.000 1.906 39 R HN 0.477 nan 8.270 nan 0.000 0.540 40 Y N 0.854 121.189 120.300 0.059 0.000 2.359 40 Y HA 0.308 4.859 4.550 0.002 0.000 0.334 40 Y C 0.581 176.523 175.900 0.071 0.000 1.058 40 Y CA -0.620 57.527 58.100 0.079 0.000 1.244 40 Y CB 0.860 39.352 38.460 0.054 0.000 1.187 40 Y HN 0.041 nan 8.280 nan 0.000 0.510 41 L N 5.906 127.241 121.223 0.186 0.000 2.335 41 L HA 0.493 4.834 4.340 0.001 0.000 0.268 41 L C -1.297 175.687 176.870 0.190 0.000 1.037 41 L CA -0.342 54.589 54.840 0.152 0.000 0.895 41 L CB -0.347 41.772 42.059 0.100 0.000 1.266 41 L HN 0.506 nan 8.230 nan 0.000 0.439 42 N N 5.446 124.259 118.700 0.189 0.000 2.399 42 N HA 0.653 5.394 4.740 0.001 0.000 0.295 42 N C -1.102 174.496 175.510 0.147 0.000 1.048 42 N CA -0.281 52.884 53.050 0.191 0.000 0.886 42 N CB 2.254 40.834 38.487 0.156 0.000 1.185 42 N HN 0.491 nan 8.380 nan 0.000 0.487 43 L N 0.804 122.129 121.223 0.170 0.000 2.333 43 L HA 0.599 4.939 4.340 0.001 0.000 0.263 43 L C -0.002 176.962 176.870 0.158 0.000 1.014 43 L CA -0.998 53.922 54.840 0.134 0.000 0.820 43 L CB 2.185 44.313 42.059 0.116 0.000 1.352 43 L HN 0.482 nan 8.230 nan 0.000 0.421 44 K N 1.265 121.728 120.400 0.105 0.000 2.395 44 K HA 0.786 5.106 4.320 0.001 0.000 0.247 44 K C -1.528 175.083 176.600 0.019 0.000 0.973 44 K CA -0.840 55.508 56.287 0.102 0.000 0.828 44 K CB 2.917 35.471 32.500 0.090 0.000 1.272 44 K HN 0.498 nan 8.250 nan 0.000 0.439 45 L N 1.320 122.530 121.223 -0.021 0.000 2.333 45 L HA 0.449 4.789 4.340 0.001 0.000 0.280 45 L C -1.325 175.469 176.870 -0.128 0.000 1.004 45 L CA -0.259 54.526 54.840 -0.092 0.000 0.820 45 L CB 2.237 44.222 42.059 -0.123 0.000 1.247 45 L HN 0.831 nan 8.230 nan 0.000 0.416 46 T N 4.398 118.881 114.554 -0.120 0.000 2.756 46 T HA 0.613 4.963 4.350 0.001 0.000 0.290 46 T C -0.192 174.421 174.700 -0.145 0.000 0.985 46 T CA -0.366 61.657 62.100 -0.128 0.000 0.955 46 T CB 1.314 70.142 68.868 -0.067 0.000 0.930 46 T HN 0.656 nan 8.240 nan 0.000 0.451 47 A N 3.362 126.051 122.820 -0.218 0.000 2.256 47 A HA 0.570 4.891 4.320 0.001 0.000 0.317 47 A C 0.121 177.678 177.584 -0.044 0.000 1.318 47 A CA -0.696 51.252 52.037 -0.148 0.000 0.894 47 A CB -0.029 18.829 19.000 -0.236 0.000 1.165 47 A HN 0.811 nan 8.150 nan 0.000 0.525 48 D N 2.643 123.040 120.400 -0.006 0.000 2.704 48 D HA -0.176 4.465 4.640 0.001 0.000 0.232 48 D C 0.160 176.475 176.300 0.024 0.000 1.183 48 D CA 2.081 56.095 54.000 0.023 0.000 0.647 48 D CB -0.759 40.074 40.800 0.055 0.000 1.013 48 D HN 0.772 nan 8.370 nan 0.000 0.415 49 D N -2.434 117.967 120.400 0.001 0.000 2.653 49 D HA -0.225 4.416 4.640 0.001 0.000 0.184 49 D C 0.550 176.855 176.300 0.007 0.000 0.993 49 D CA 1.148 55.151 54.000 0.005 0.000 1.027 49 D CB -0.675 40.136 40.800 0.018 0.000 1.089 49 D HN 0.457 nan 8.370 nan 0.000 0.447 50 R N 0.356 120.860 120.500 0.008 0.000 2.349 50 R HA 0.432 4.772 4.340 0.001 0.000 0.299 50 R C 0.664 176.902 176.300 -0.103 0.000 1.027 50 R CA -0.428 55.677 56.100 0.009 0.000 0.958 50 R CB 1.197 31.574 30.300 0.128 0.000 1.047 50 R HN 0.100 nan 8.270 nan 0.000 0.468 51 M N 3.136 122.700 119.600 -0.061 0.000 2.268 51 M HA 0.075 4.555 4.480 0.001 0.000 0.349 51 M C 0.097 176.269 176.300 -0.213 0.000 1.485 51 M CA 0.502 55.746 55.300 -0.093 0.000 1.094 51 M CB 1.033 33.634 32.600 0.002 0.000 1.843 51 M HN 0.839 nan 8.290 nan 0.000 0.460 52 A N 4.518 127.114 122.820 -0.374 0.000 2.085 52 A HA 0.659 4.979 4.320 0.001 0.000 0.208 52 A C 0.515 177.979 177.584 -0.200 0.000 1.191 52 A CA 0.742 52.406 52.037 -0.623 0.000 0.799 52 A CB 0.254 18.658 19.000 -0.993 0.000 0.877 52 A HN 0.937 nan 8.150 nan 0.000 0.473 53 A N -1.042 121.725 122.820 -0.087 0.000 2.608 53 A HA 0.645 4.965 4.320 0.001 0.000 0.292 53 A C -1.050 176.598 177.584 0.106 0.000 1.066 53 A CA -0.371 51.645 52.037 -0.035 0.000 0.676 53 A CB 0.378 19.314 19.000 -0.106 0.000 1.277 53 A HN 1.262 nan 8.150 nan 0.000 0.413 54 F N -1.309 118.659 119.950 0.030 0.000 2.643 54 F HA 0.950 5.476 4.527 -0.000 0.000 0.314 54 F C -0.328 175.527 175.800 0.093 0.000 1.096 54 F CA -0.822 57.217 58.000 0.065 0.000 0.953 54 F CB 1.662 40.726 39.000 0.108 0.000 1.345 54 F HN 1.264 nan 8.300 nan 0.000 0.468 55 A N 2.782 125.771 122.820 0.282 0.000 2.381 55 A HA 0.752 5.073 4.320 0.001 0.000 0.299 55 A C -1.693 176.096 177.584 0.342 0.000 1.049 55 A CA -0.623 51.540 52.037 0.210 0.000 0.715 55 A CB 1.001 20.083 19.000 0.135 0.000 1.222 55 A HN 0.645 nan 8.150 nan 0.000 0.428 56 I N 2.662 123.473 120.570 0.401 0.000 2.312 56 I HA 0.483 4.653 4.170 0.001 0.000 0.290 56 I C -0.076 176.337 176.117 0.493 0.000 1.008 56 I CA 0.114 61.699 61.300 0.474 0.000 1.226 56 I CB 0.571 38.924 38.000 0.589 0.000 1.371 56 I HN 0.569 nan 8.210 nan 0.000 0.468 57 T N 6.036 120.849 114.554 0.432 0.000 2.893 57 T HA 0.397 4.747 4.350 0.001 0.000 0.293 57 T C -0.504 174.295 174.700 0.165 0.000 1.027 57 T CA -0.641 61.628 62.100 0.281 0.000 0.988 57 T CB 2.655 71.624 68.868 0.169 0.000 1.043 57 T HN 0.530 nan 8.240 nan 0.000 0.461 58 Q N 1.968 121.785 119.800 0.030 0.000 2.333 58 Q HA 0.647 4.987 4.340 0.001 0.000 0.267 58 Q C -1.577 174.367 176.000 -0.093 0.000 1.012 58 Q CA -0.697 54.989 55.803 -0.194 0.000 0.824 58 Q CB 1.534 30.172 28.738 -0.166 0.000 1.290 58 Q HN 0.474 nan 8.270 nan 0.000 0.449 59 V N 4.475 124.338 119.914 -0.086 0.000 2.347 59 V HA 0.389 4.510 4.120 0.001 0.000 0.280 59 V C -0.511 175.564 176.094 -0.031 0.000 1.021 59 V CA -0.555 61.726 62.300 -0.031 0.000 0.847 59 V CB 1.495 33.313 31.823 -0.008 0.000 0.990 59 V HN 0.565 nan 8.190 nan 0.000 0.444 60 V N 6.566 126.471 119.914 -0.014 0.000 2.487 60 V HA 0.516 4.636 4.120 0.001 0.000 0.298 60 V C 0.704 176.801 176.094 0.005 0.000 1.028 60 V CA -0.513 61.781 62.300 -0.010 0.000 0.860 60 V CB 1.139 32.952 31.823 -0.017 0.000 0.991 60 V HN 0.847 nan 8.190 nan 0.000 0.427 61 L N 2.350 123.576 121.223 0.005 0.000 4.990 61 L HA -0.312 4.028 4.340 0.001 0.000 0.053 61 L C 1.114 177.995 176.870 0.018 0.000 3.174 61 L CA 1.955 56.801 54.840 0.011 0.000 1.483 61 L CB -0.720 41.346 42.059 0.012 0.000 2.968 61 L HN 0.997 nan 8.230 nan 0.000 0.908 62 D N -0.707 119.710 120.400 0.028 0.000 2.593 62 D HA 0.284 4.925 4.640 0.001 0.000 0.241 62 D C -0.100 176.228 176.300 0.047 0.000 1.257 62 D CA -0.097 53.921 54.000 0.030 0.000 0.828 62 D CB 0.313 41.128 40.800 0.024 0.000 1.049 62 D HN 0.606 nan 8.370 nan 0.000 0.490 63 E N -0.394 119.846 120.200 0.067 0.000 2.392 63 E HA 0.808 5.159 4.350 0.001 0.000 0.269 63 E C -1.216 175.442 176.600 0.098 0.000 0.924 63 E CA -1.507 54.966 56.400 0.122 0.000 0.784 63 E CB 2.341 32.186 29.700 0.242 0.000 1.292 63 E HN 0.135 nan 8.360 nan 0.000 0.447 64 A N 0.660 123.560 122.820 0.134 0.000 2.539 64 A HA 0.674 4.994 4.320 0.001 0.000 0.296 64 A C -1.085 176.549 177.584 0.084 0.000 1.073 64 A CA -0.647 51.430 52.037 0.066 0.000 0.700 64 A CB 2.001 21.022 19.000 0.034 0.000 1.296 64 A HN 0.398 nan 8.150 nan 0.000 0.405 65 T N 1.856 116.359 114.554 -0.084 0.000 2.770 65 T HA 0.448 4.799 4.350 0.001 0.000 0.283 65 T C -0.557 173.959 174.700 -0.306 0.000 0.988 65 T CA -0.191 61.754 62.100 -0.259 0.000 0.957 65 T CB 0.898 69.365 68.868 -0.668 0.000 0.930 65 T HN 0.645 nan 8.240 nan 0.000 0.443 66 L N 4.489 125.635 121.223 -0.129 0.000 2.363 66 L HA 0.374 4.715 4.340 0.001 0.000 0.286 66 L C 0.178 177.051 176.870 0.006 0.000 1.106 66 L CA 0.015 54.852 54.840 -0.005 0.000 0.859 66 L CB -0.524 41.554 42.059 0.031 0.000 1.223 66 L HN 0.606 nan 8.230 nan 0.000 0.446 67 F N 2.445 122.558 119.950 0.271 0.000 2.367 67 F HA 0.145 4.672 4.527 0.001 0.000 0.298 67 F C 1.054 177.111 175.800 0.428 0.000 1.094 67 F CA 0.363 58.597 58.000 0.391 0.000 1.409 67 F CB 0.002 39.315 39.000 0.521 0.000 1.064 67 F HN 0.604 nan 8.300 nan 0.000 0.528 68 N N -0.181 118.804 118.700 0.476 0.000 2.554 68 N HA 0.242 4.982 4.740 0.001 0.000 0.271 68 N C -1.878 173.722 175.510 0.150 0.000 1.081 68 N CA -0.296 52.915 53.050 0.268 0.000 0.994 68 N CB 1.329 39.843 38.487 0.045 0.000 1.641 68 N HN 0.071 nan 8.380 nan 0.000 0.511 69 I N 2.052 122.657 120.570 0.059 0.000 2.608 69 I HA 0.881 5.052 4.170 0.001 0.000 0.295 69 I C -1.287 174.661 176.117 -0.282 0.000 1.049 69 I CA -0.580 60.648 61.300 -0.119 0.000 1.063 69 I CB 1.684 39.687 38.000 0.005 0.000 1.248 69 I HN 0.673 nan 8.210 nan 0.000 0.424 70 A N 6.639 129.118 122.820 -0.569 0.000 2.488 70 A HA 0.689 5.010 4.320 0.001 0.000 0.295 70 A C -1.860 175.479 177.584 -0.407 0.000 1.045 70 A CA -0.449 51.261 52.037 -0.545 0.000 0.703 70 A CB 1.582 20.223 19.000 -0.598 0.000 1.271 70 A HN 0.410 nan 8.150 nan 0.000 0.400 71 V N 2.576 122.350 119.914 -0.233 0.000 2.459 71 V HA 0.313 4.434 4.120 0.001 0.000 0.295 71 V C 0.145 176.212 176.094 -0.044 0.000 1.029 71 V CA -0.744 61.491 62.300 -0.108 0.000 0.874 71 V CB 1.762 33.544 31.823 -0.068 0.000 0.985 71 V HN 0.973 nan 8.190 nan 0.000 0.438 72 D N 5.827 126.263 120.400 0.059 0.000 2.488 72 D HA 0.046 4.687 4.640 0.001 0.000 0.238 72 D C -1.532 174.814 176.300 0.078 0.000 1.138 72 D CA -1.080 52.981 54.000 0.102 0.000 0.873 72 D CB 2.055 42.994 40.800 0.231 0.000 1.183 72 D HN 0.222 nan 8.370 nan 0.000 0.458 73 P HA -0.154 nan 4.420 nan 0.000 0.217 73 P C 0.583 177.846 177.300 -0.061 0.000 1.148 73 P CA 1.032 64.106 63.100 -0.042 0.000 0.834 73 P CB 0.227 31.887 31.700 -0.065 0.000 0.783 74 D N -2.269 118.076 120.400 -0.092 0.000 2.350 74 D HA -0.065 4.575 4.640 0.001 0.000 0.216 74 D C 0.942 176.959 176.300 -0.473 0.000 0.968 74 D CA 0.946 54.772 54.000 -0.290 0.000 0.894 74 D CB -0.360 40.195 40.800 -0.408 0.000 0.909 74 D HN 0.281 nan 8.370 nan 0.000 0.520 75 F N 0.090 120.014 119.950 -0.043 0.000 2.746 75 F HA 0.220 4.747 4.527 -0.000 0.000 0.320 75 F C 1.001 176.772 175.800 -0.049 0.000 1.097 75 F CA -0.457 57.519 58.000 -0.039 0.000 1.195 75 F CB 0.285 39.265 39.000 -0.033 0.000 1.056 75 F HN -0.332 nan 8.300 nan 0.000 0.562 76 Q N 0.842 120.685 119.800 0.072 0.000 2.454 76 Q HA 0.236 4.577 4.340 0.001 0.000 0.247 76 Q C 0.334 176.334 176.000 0.000 0.000 1.028 76 Q CA -0.011 55.801 55.803 0.016 0.000 0.910 76 Q CB 0.313 29.032 28.738 -0.032 0.000 1.276 76 Q HN 0.207 nan 8.270 nan 0.000 0.489 77 R N 0.545 121.036 120.500 -0.014 0.000 3.531 77 R HA -0.242 4.098 4.340 0.001 0.000 0.280 77 R C -0.076 176.223 176.300 -0.002 0.000 1.130 77 R CA 0.709 56.798 56.100 -0.019 0.000 0.757 77 R CB -1.486 28.796 30.300 -0.030 0.000 1.218 77 R HN 0.577 nan 8.270 nan 0.000 0.454 78 R N -0.375 120.136 120.500 0.018 0.000 2.535 78 R HA 0.172 4.512 4.340 0.001 0.000 0.323 78 R C 1.206 177.522 176.300 0.025 0.000 0.979 78 R CA 0.438 56.556 56.100 0.031 0.000 1.120 78 R CB 1.369 31.710 30.300 0.069 0.000 1.306 78 R HN 0.451 nan 8.270 nan 0.000 0.540 79 G N 1.006 109.814 108.800 0.013 0.000 2.175 79 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 79 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 79 G C 0.724 175.629 174.900 0.008 0.000 0.982 79 G CA 0.025 45.132 45.100 0.011 0.000 0.641 79 G HN 0.198 nan 8.290 nan 0.000 0.527 80 L N 0.550 121.775 121.223 0.004 0.000 2.072 80 L HA 0.163 4.504 4.340 0.001 0.000 0.205 80 L C 3.088 179.943 176.870 -0.025 0.000 1.079 80 L CA 1.594 56.424 54.840 -0.018 0.000 0.752 80 L CB -0.817 41.225 42.059 -0.029 0.000 0.906 80 L HN 0.298 nan 8.230 nan 0.000 0.436 81 G N 0.077 108.861 108.800 -0.027 0.000 2.446 81 G HA2 -0.299 3.661 3.960 0.001 0.000 0.217 81 G HA3 -0.299 3.661 3.960 0.001 0.000 0.217 81 G C 1.748 176.652 174.900 0.007 0.000 1.168 81 G CA 0.789 45.871 45.100 -0.030 0.000 0.771 81 G HN 0.250 nan 8.290 nan 0.000 0.551 82 R N -0.326 120.182 120.500 0.013 0.000 2.073 82 R HA -0.004 4.336 4.340 0.001 0.000 0.234 82 R C 2.509 178.852 176.300 0.072 0.000 1.134 82 R CA 1.694 57.822 56.100 0.046 0.000 0.952 82 R CB -0.370 29.952 30.300 0.036 0.000 0.850 82 R HN 0.419 nan 8.270 nan 0.000 0.433 83 M N 0.492 120.126 119.600 0.057 0.000 2.108 83 M HA -0.195 4.285 4.480 0.001 0.000 0.261 83 M C 2.104 178.469 176.300 0.107 0.000 1.066 83 M CA 1.505 56.858 55.300 0.088 0.000 1.107 83 M CB -0.099 32.514 32.600 0.020 0.000 1.356 83 M HN 0.311 nan 8.290 nan 0.000 0.406 84 L N 0.470 121.714 121.223 0.036 0.000 2.056 84 L HA -0.138 4.202 4.340 0.001 0.000 0.207 84 L C 2.021 178.959 176.870 0.114 0.000 1.078 84 L CA 1.686 56.545 54.840 0.033 0.000 0.749 84 L CB -0.601 41.457 42.059 -0.002 0.000 0.901 84 L HN 0.327 nan 8.230 nan 0.000 0.433 85 L N -0.703 120.592 121.223 0.121 0.000 2.046 85 L HA -0.218 4.122 4.340 0.001 0.000 0.208 85 L C 2.486 179.447 176.870 0.151 0.000 1.077 85 L CA 1.439 56.371 54.840 0.153 0.000 0.747 85 L CB -0.332 41.837 42.059 0.183 0.000 0.896 85 L HN 0.330 nan 8.230 nan 0.000 0.432 86 E N -1.160 119.131 120.200 0.151 0.000 2.058 86 E HA -0.270 4.081 4.350 0.001 0.000 0.194 86 E C 2.082 178.739 176.600 0.095 0.000 0.997 86 E CA 1.554 58.022 56.400 0.113 0.000 0.801 86 E CB -0.095 29.671 29.700 0.111 0.000 0.746 86 E HN 0.529 nan 8.360 nan 0.000 0.450 87 H N -0.204 118.889 119.070 0.038 0.000 2.389 87 H HA -0.094 4.463 4.556 0.001 0.000 0.299 87 H C 1.858 177.209 175.328 0.038 0.000 1.081 87 H CA 1.164 57.232 56.048 0.033 0.000 1.345 87 H CB -0.119 29.661 29.762 0.031 0.000 1.393 87 H HN 0.072 nan 8.280 nan 0.000 0.520 88 L N 0.409 121.735 121.223 0.170 0.000 1.994 88 L HA -0.117 4.223 4.340 0.001 0.000 0.208 88 L C 1.946 178.861 176.870 0.075 0.000 1.071 88 L CA 1.566 56.478 54.840 0.119 0.000 0.745 88 L CB -0.722 41.413 42.059 0.127 0.000 0.892 88 L HN 0.262 nan 8.230 nan 0.000 0.431 89 I N -0.242 120.365 120.570 0.062 0.000 2.264 89 I HA -0.285 3.885 4.170 0.001 0.000 0.248 89 I C 2.331 178.447 176.117 -0.001 0.000 1.111 89 I CA 1.587 62.897 61.300 0.017 0.000 1.382 89 I CB -0.538 37.463 38.000 0.001 0.000 1.060 89 I HN 0.443 nan 8.210 nan 0.000 0.418 90 D N 0.590 120.988 120.400 -0.005 0.000 2.097 90 D HA -0.186 4.454 4.640 0.001 0.000 0.197 90 D C 2.048 178.343 176.300 -0.007 0.000 0.984 90 D CA 1.112 55.096 54.000 -0.025 0.000 0.826 90 D CB 0.101 40.853 40.800 -0.080 0.000 0.973 90 D HN 0.245 nan 8.370 nan 0.000 0.460 91 E N 0.552 120.758 120.200 0.010 0.000 2.085 91 E HA -0.154 4.197 4.350 0.001 0.000 0.194 91 E C 2.508 179.115 176.600 0.012 0.000 0.994 91 E CA 0.445 56.855 56.400 0.016 0.000 0.801 91 E CB -0.275 29.452 29.700 0.044 0.000 0.743 91 E HN 0.416 nan 8.360 nan 0.000 0.453 92 L N 0.913 122.146 121.223 0.017 0.000 2.083 92 L HA -0.153 4.187 4.340 0.001 0.000 0.209 92 L C 2.652 179.528 176.870 0.010 0.000 1.083 92 L CA 0.956 55.803 54.840 0.013 0.000 0.752 92 L CB -0.392 41.672 42.059 0.007 0.000 0.899 92 L HN 0.069 nan 8.230 nan 0.000 0.433 93 E N 0.456 120.663 120.200 0.012 0.000 2.077 93 E HA -0.240 4.110 4.350 0.001 0.000 0.193 93 E C 2.142 178.785 176.600 0.071 0.000 0.989 93 E CA 2.074 58.497 56.400 0.038 0.000 0.800 93 E CB -0.074 29.652 29.700 0.042 0.000 0.746 93 E HN 0.536 nan 8.360 nan 0.000 0.452 94 T N -1.826 112.737 114.554 0.014 0.000 3.007 94 T HA -0.049 4.301 4.350 0.001 0.000 0.270 94 T C 1.790 176.449 174.700 -0.067 0.000 1.107 94 T CA 0.799 62.840 62.100 -0.098 0.000 1.118 94 T CB -0.187 68.583 68.868 -0.163 0.000 0.889 94 T HN 0.087 nan 8.240 nan 0.000 0.506 95 R N 0.122 120.615 120.500 -0.012 0.000 2.334 95 R HA 0.379 4.719 4.340 0.001 0.000 0.216 95 R C 1.611 177.921 176.300 0.018 0.000 0.905 95 R CA 0.387 56.486 56.100 -0.002 0.000 1.064 95 R CB 0.327 30.629 30.300 0.004 0.000 1.046 95 R HN 0.533 nan 8.270 nan 0.000 0.508 96 G N 0.878 109.700 108.800 0.036 0.000 2.132 96 G HA2 -0.226 3.735 3.960 0.001 0.000 0.228 96 G HA3 -0.226 3.735 3.960 0.001 0.000 0.228 96 G C 0.002 174.915 174.900 0.022 0.000 1.000 96 G CA -0.156 44.970 45.100 0.042 0.000 0.693 96 G HN 0.111 nan 8.290 nan 0.000 0.515 97 V N 1.261 121.184 119.914 0.015 0.000 2.488 97 V HA 0.361 4.482 4.120 0.001 0.000 0.277 97 V C 1.761 177.845 176.094 -0.016 0.000 1.046 97 V CA 0.362 62.665 62.300 0.005 0.000 0.986 97 V CB 1.446 33.272 31.823 0.005 0.000 0.989 97 V HN 0.939 nan 8.190 nan 0.000 0.475 98 V N 1.708 121.609 119.914 -0.021 0.000 3.644 98 V HA 0.337 4.457 4.120 0.001 0.000 0.267 98 V C 0.591 176.620 176.094 -0.109 0.000 1.277 98 V CA 0.484 62.752 62.300 -0.053 0.000 1.096 98 V CB 0.293 32.095 31.823 -0.035 0.000 0.828 98 V HN 0.794 nan 8.190 nan 0.000 0.446 99 T N 2.532 117.019 114.554 -0.112 0.000 2.971 99 T HA 0.668 5.018 4.350 0.001 0.000 0.304 99 T C -1.439 173.124 174.700 -0.229 0.000 1.038 99 T CA -0.131 61.819 62.100 -0.250 0.000 1.007 99 T CB 2.321 71.036 68.868 -0.255 0.000 1.055 99 T HN 0.261 nan 8.240 nan 0.000 0.451 100 L N 3.225 124.235 121.223 -0.355 0.000 2.325 100 L HA 0.802 5.142 4.340 0.001 0.000 0.281 100 L C -1.931 174.833 176.870 -0.177 0.000 1.004 100 L CA -0.537 54.199 54.840 -0.173 0.000 0.823 100 L CB 0.812 42.791 42.059 -0.133 0.000 1.236 100 L HN 0.726 nan 8.230 nan 0.000 0.415 101 W N 6.220 127.530 121.300 0.016 0.000 2.627 101 W HA 0.710 5.370 4.660 0.000 0.000 0.339 101 W C -0.842 175.651 176.519 -0.043 0.000 1.058 101 W CA -0.586 56.767 57.345 0.015 0.000 1.223 101 W CB 1.793 31.214 29.460 -0.066 0.000 1.389 101 W HN 0.503 nan 8.180 nan 0.000 0.541 102 L N -0.667 120.666 121.223 0.184 0.000 2.568 102 L HA 0.729 5.069 4.340 0.001 0.000 0.257 102 L C -1.011 175.878 176.870 0.032 0.000 1.024 102 L CA -1.506 53.322 54.840 -0.021 0.000 0.854 102 L CB 1.696 43.564 42.059 -0.319 0.000 1.460 102 L HN 0.556 nan 8.230 nan 0.000 0.409 103 E N 0.445 120.684 120.200 0.065 0.000 2.256 103 E HA 0.801 5.152 4.350 0.001 0.000 0.267 103 E C -1.426 175.303 176.600 0.215 0.000 0.892 103 E CA -1.191 55.289 56.400 0.133 0.000 0.775 103 E CB 3.075 32.852 29.700 0.129 0.000 1.207 103 E HN 0.600 nan 8.360 nan 0.000 0.420 104 V N 1.850 121.904 119.914 0.233 0.000 2.888 104 V HA 0.387 4.508 4.120 0.001 0.000 0.309 104 V C -0.916 175.277 176.094 0.164 0.000 1.114 104 V CA -0.886 61.544 62.300 0.217 0.000 0.940 104 V CB 2.056 34.030 31.823 0.253 0.000 1.021 104 V HN 0.725 nan 8.190 nan 0.000 0.426 105 R N 3.662 124.123 120.500 -0.065 0.000 2.538 105 R HA 0.207 4.547 4.340 0.001 0.000 0.282 105 R C 1.493 177.806 176.300 0.021 0.000 1.009 105 R CA 0.630 56.637 56.100 -0.154 0.000 1.063 105 R CB 0.753 30.876 30.300 -0.295 0.000 0.945 105 R HN 0.969 nan 8.270 nan 0.000 0.414 106 A N 2.260 125.129 122.820 0.082 0.000 2.084 106 A HA -0.189 4.131 4.320 0.001 0.000 0.221 106 A C 1.789 179.400 177.584 0.044 0.000 1.161 106 A CA 2.003 54.087 52.037 0.078 0.000 0.653 106 A CB -0.274 18.785 19.000 0.099 0.000 0.802 106 A HN 0.790 nan 8.150 nan 0.000 0.457 107 S N -1.049 114.668 115.700 0.028 0.000 2.556 107 S HA 0.081 4.551 4.470 0.001 0.000 0.216 107 S C 0.632 175.230 174.600 -0.004 0.000 0.970 107 S CA -0.085 58.125 58.200 0.017 0.000 0.912 107 S CB -0.294 62.922 63.200 0.028 0.000 0.790 107 S HN 0.401 nan 8.310 nan 0.000 0.504 108 N N 2.266 120.957 118.700 -0.015 0.000 2.895 108 N HA 0.415 5.156 4.740 0.001 0.000 0.277 108 N C 1.000 176.474 175.510 -0.060 0.000 1.185 108 N CA 0.247 53.273 53.050 -0.041 0.000 1.106 108 N CB 0.553 39.015 38.487 -0.042 0.000 1.422 108 N HN 0.431 nan 8.380 nan 0.000 0.521 109 A N 2.541 125.329 122.820 -0.054 0.000 1.930 109 A HA -0.061 4.260 4.320 0.001 0.000 0.217 109 A C 2.161 179.687 177.584 -0.097 0.000 1.175 109 A CA 1.583 53.586 52.037 -0.057 0.000 0.627 109 A CB -0.481 18.496 19.000 -0.039 0.000 0.815 109 A HN 0.583 nan 8.150 nan 0.000 0.443 110 A N 0.185 122.936 122.820 -0.115 0.000 1.851 110 A HA 0.084 4.404 4.320 0.001 0.000 0.216 110 A C 2.566 179.996 177.584 -0.257 0.000 1.195 110 A CA 2.487 54.432 52.037 -0.153 0.000 0.622 110 A CB -1.274 17.642 19.000 -0.141 0.000 0.831 110 A HN 1.118 nan 8.150 nan 0.000 0.444 111 A N -0.321 122.304 122.820 -0.324 0.000 1.883 111 A HA -0.121 4.199 4.320 0.001 0.000 0.217 111 A C 2.153 179.210 177.584 -0.878 0.000 1.186 111 A CA 1.663 53.298 52.037 -0.670 0.000 0.624 111 A CB -0.707 18.005 19.000 -0.480 0.000 0.822 111 A HN 0.514 nan 8.150 nan 0.000 0.444 112 I N -0.348 120.008 120.570 -0.357 0.000 2.264 112 I HA -0.304 3.866 4.170 0.001 0.000 0.248 112 I C 2.882 178.931 176.117 -0.114 0.000 1.111 112 I CA 1.123 62.347 61.300 -0.125 0.000 1.382 112 I CB -0.209 37.785 38.000 -0.011 0.000 1.060 112 I HN 0.379 nan 8.210 nan 0.000 0.418 113 A N 0.332 123.065 122.820 -0.145 0.000 1.929 113 A HA -0.144 4.176 4.320 0.001 0.000 0.216 113 A C 2.183 179.712 177.584 -0.091 0.000 1.176 113 A CA 1.010 52.998 52.037 -0.082 0.000 0.628 113 A CB -0.611 18.345 19.000 -0.072 0.000 0.816 113 A HN 0.366 nan 8.150 nan 0.000 0.444 114 L N -0.953 120.142 121.223 -0.213 0.000 1.989 114 L HA -0.164 4.177 4.340 0.001 0.000 0.211 114 L C 2.268 179.130 176.870 -0.014 0.000 1.071 114 L CA 2.079 56.812 54.840 -0.177 0.000 0.749 114 L CB -1.084 40.772 42.059 -0.338 0.000 0.890 114 L HN 0.449 nan 8.230 nan 0.000 0.431 115 Y N 0.479 120.744 120.300 -0.059 0.000 2.145 115 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 115 Y C 2.709 178.711 175.900 0.170 0.000 1.145 115 Y CA 1.440 59.492 58.100 -0.080 0.000 1.148 115 Y CB -1.103 37.093 38.460 -0.439 0.000 0.981 115 Y HN 0.359 nan 8.280 nan 0.000 0.507 116 E N -0.085 120.253 120.200 0.231 0.000 2.118 116 E HA -0.188 4.162 4.350 0.001 0.000 0.195 116 E C 2.285 178.967 176.600 0.137 0.000 0.992 116 E CA 1.724 58.227 56.400 0.172 0.000 0.804 116 E CB -0.158 29.598 29.700 0.094 0.000 0.741 116 E HN 0.505 nan 8.360 nan 0.000 0.458 117 S N 0.074 115.840 115.700 0.110 0.000 2.453 117 S HA -0.044 4.426 4.470 0.001 0.000 0.231 117 S C 1.752 176.409 174.600 0.095 0.000 1.005 117 S CA 0.512 58.758 58.200 0.077 0.000 0.949 117 S CB -0.095 63.132 63.200 0.045 0.000 0.774 117 S HN 0.190 nan 8.310 nan 0.000 0.510 118 L N 0.746 122.068 121.223 0.166 0.000 2.592 118 L HA 0.364 4.704 4.340 0.001 0.000 0.227 118 L C 1.842 178.751 176.870 0.066 0.000 1.127 118 L CA 0.414 55.344 54.840 0.150 0.000 0.884 118 L CB -0.221 42.005 42.059 0.278 0.000 1.065 118 L HN 0.613 nan 8.230 nan 0.000 0.457 119 G N -0.676 108.170 108.800 0.077 0.000 2.179 119 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 119 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 119 G C 0.160 175.035 174.900 -0.041 0.000 0.990 119 G CA -0.676 44.414 45.100 -0.018 0.000 0.646 119 G HN 0.118 nan 8.290 nan 0.000 0.517 120 F N 2.603 122.542 119.950 -0.018 0.000 2.602 120 F HA 0.270 4.798 4.527 0.001 0.000 0.385 120 F C 1.013 176.793 175.800 -0.033 0.000 1.063 120 F CA 0.120 58.092 58.000 -0.046 0.000 1.233 120 F CB 0.447 39.443 39.000 -0.007 0.000 1.067 120 F HN 0.033 nan 8.300 nan 0.000 0.564 121 N N 2.805 121.559 118.700 0.090 0.000 2.456 121 N HA 0.099 4.839 4.740 0.001 0.000 0.296 121 N C -0.596 174.961 175.510 0.079 0.000 1.102 121 N CA -0.739 52.346 53.050 0.058 0.000 0.924 121 N CB 1.345 39.826 38.487 -0.011 0.000 1.186 121 N HN 0.613 nan 8.380 nan 0.000 0.492 122 E N 0.733 120.980 120.200 0.078 0.000 2.351 122 E HA 0.171 4.522 4.350 0.001 0.000 0.266 122 E C 0.086 176.730 176.600 0.073 0.000 1.031 122 E CA -0.274 56.175 56.400 0.082 0.000 0.911 122 E CB 0.556 30.301 29.700 0.074 0.000 0.986 122 E HN 0.675 nan 8.360 nan 0.000 0.446 123 A N 4.030 126.912 122.820 0.104 0.000 1.942 123 A HA 0.148 4.468 4.320 0.001 0.000 0.209 123 A C 0.885 178.537 177.584 0.112 0.000 1.214 123 A CA 0.736 52.847 52.037 0.123 0.000 0.686 123 A CB 0.655 19.796 19.000 0.235 0.000 0.871 123 A HN 0.596 nan 8.150 nan 0.000 0.460 124 T N -1.231 113.389 114.554 0.110 0.000 2.830 124 T HA 0.561 4.912 4.350 0.001 0.000 0.322 124 T C -1.996 172.738 174.700 0.058 0.000 1.501 124 T CA -0.350 61.795 62.100 0.074 0.000 1.036 124 T CB 0.943 69.852 68.868 0.067 0.000 1.379 124 T HN 0.173 nan 8.240 nan 0.000 0.493 125 I N 2.593 123.185 120.570 0.038 0.000 2.582 125 I HA 0.537 4.707 4.170 0.001 0.000 0.292 125 I C -0.371 175.753 176.117 0.011 0.000 1.066 125 I CA -1.054 60.268 61.300 0.037 0.000 1.053 125 I CB 2.019 40.051 38.000 0.053 0.000 1.241 125 I HN 0.385 nan 8.210 nan 0.000 0.421 126 R N 6.045 126.544 120.500 -0.003 0.000 2.288 126 R HA 0.462 4.802 4.340 0.001 0.000 0.326 126 R C -0.646 175.696 176.300 0.071 0.000 0.959 126 R CA -0.807 55.287 56.100 -0.011 0.000 0.834 126 R CB 1.174 31.389 30.300 -0.142 0.000 1.157 126 R HN 0.518 nan 8.270 nan 0.000 0.470 127 R N 2.404 122.943 120.500 0.065 0.000 2.401 127 R HA 0.048 4.389 4.340 0.001 0.000 0.299 127 R C 0.161 176.515 176.300 0.089 0.000 1.064 127 R CA -0.250 55.897 56.100 0.078 0.000 1.000 127 R CB 0.289 30.618 30.300 0.049 0.000 0.973 127 R HN 0.591 nan 8.270 nan 0.000 0.438 128 N N 1.384 120.159 118.700 0.125 0.000 2.741 128 N HA -0.274 4.466 4.740 0.001 0.000 0.250 128 N C 0.255 175.833 175.510 0.113 0.000 1.115 128 N CA 0.915 54.035 53.050 0.115 0.000 0.724 128 N CB -1.272 37.210 38.487 -0.008 0.000 1.090 128 N HN 0.656 nan 8.380 nan 0.000 0.558 129 Y N 0.155 120.466 120.300 0.019 0.000 2.145 129 Y HA -0.091 4.460 4.550 0.001 0.000 0.286 129 Y C 0.538 176.402 175.900 -0.059 0.000 1.145 129 Y CA 1.603 59.656 58.100 -0.078 0.000 1.148 129 Y CB 0.008 38.350 38.460 -0.196 0.000 0.981 129 Y HN 0.199 nan 8.280 nan 0.000 0.507 130 Y N 1.828 122.197 120.300 0.116 0.000 2.316 130 Y HA 0.303 4.853 4.550 0.000 0.000 0.331 130 Y C -1.986 173.876 175.900 -0.063 0.000 1.083 130 Y CA -3.218 54.866 58.100 -0.027 0.000 1.206 130 Y CB 0.190 38.671 38.460 0.034 0.000 1.195 130 Y HN 0.010 nan 8.280 nan 0.000 0.497 131 P HA 0.120 nan 4.420 nan 0.000 0.269 131 P C -0.381 176.734 177.300 -0.307 0.000 1.209 131 P CA -0.035 62.909 63.100 -0.261 0.000 0.776 131 P CB 0.767 32.301 31.700 -0.276 0.000 0.876 132 T N -2.353 112.075 114.554 -0.209 0.000 2.804 132 T HA 0.621 4.972 4.350 0.001 0.000 0.290 132 T C 1.042 175.767 174.700 0.042 0.000 1.099 132 T CA -0.325 61.767 62.100 -0.012 0.000 1.011 132 T CB 1.033 69.930 68.868 0.048 0.000 1.291 132 T HN 0.151 nan 8.240 nan 0.000 0.523 133 A N 0.523 123.428 122.820 0.142 0.000 1.978 133 A HA -0.042 4.278 4.320 0.001 0.000 0.220 133 A C 1.959 179.562 177.584 0.031 0.000 1.170 133 A CA 1.671 53.765 52.037 0.094 0.000 0.636 133 A CB -0.666 18.388 19.000 0.090 0.000 0.810 133 A HN 0.830 nan 8.150 nan 0.000 0.448 134 Q N -1.805 118.006 119.800 0.018 0.000 2.155 134 Q HA 0.434 4.775 4.340 0.001 0.000 0.220 134 Q C 0.617 176.613 176.000 -0.006 0.000 0.819 134 Q CA 0.797 56.606 55.803 0.010 0.000 1.032 134 Q CB 0.129 28.883 28.738 0.027 0.000 1.151 134 Q HN 0.709 nan 8.270 nan 0.000 0.487 135 G N 0.467 109.220 108.800 -0.077 0.000 2.104 135 G HA2 0.052 4.012 3.960 0.001 0.000 0.055 135 G HA3 0.052 4.012 3.960 0.001 0.000 0.055 135 G C -1.201 173.454 174.900 -0.408 0.000 0.815 135 G CA -0.384 44.639 45.100 -0.128 0.000 1.125 135 G HN 0.365 nan 8.290 nan 0.000 0.379 136 H N 0.364 119.455 119.070 0.036 0.000 2.960 136 H HA 0.721 5.278 4.556 0.002 0.000 0.338 136 H C -0.359 175.014 175.328 0.076 0.000 1.261 136 H CA -0.168 55.907 56.048 0.044 0.000 1.136 136 H CB 1.921 31.704 29.762 0.035 0.000 1.875 136 H HN 0.871 nan 8.280 nan 0.000 0.550 137 E N -0.274 120.084 120.200 0.262 0.000 2.430 137 E HA 0.343 4.693 4.350 0.001 0.000 0.279 137 E C -1.372 175.401 176.600 0.288 0.000 1.003 137 E CA -1.083 55.449 56.400 0.219 0.000 0.801 137 E CB 1.679 31.474 29.700 0.159 0.000 1.313 137 E HN 0.319 nan 8.360 nan 0.000 0.459 138 D N 0.329 120.869 120.400 0.233 0.000 2.362 138 D HA 0.415 5.055 4.640 0.001 0.000 0.242 138 D C -0.668 175.848 176.300 0.360 0.000 1.132 138 D CA 0.112 54.257 54.000 0.242 0.000 0.907 138 D CB 1.334 42.227 40.800 0.156 0.000 1.195 138 D HN 0.566 nan 8.370 nan 0.000 0.429 139 A N 1.903 124.918 122.820 0.324 0.000 2.303 139 A HA 0.545 4.865 4.320 0.001 0.000 0.320 139 A C -0.135 177.558 177.584 0.181 0.000 1.192 139 A CA -0.677 51.582 52.037 0.371 0.000 0.821 139 A CB 0.381 19.495 19.000 0.189 0.000 1.188 139 A HN 0.509 nan 8.150 nan 0.000 0.492 140 I N 3.799 124.480 120.570 0.184 0.000 2.304 140 I HA 0.245 4.416 4.170 0.001 0.000 0.291 140 I C -0.365 175.821 176.117 0.114 0.000 1.018 140 I CA -0.130 61.246 61.300 0.125 0.000 1.260 140 I CB 1.023 39.095 38.000 0.119 0.000 1.390 140 I HN 0.495 nan 8.210 nan 0.000 0.475 141 I N 7.373 128.002 120.570 0.098 0.000 2.325 141 I HA 0.328 4.499 4.170 0.001 0.000 0.291 141 I C 0.009 176.232 176.117 0.177 0.000 1.019 141 I CA -0.065 61.314 61.300 0.132 0.000 1.302 141 I CB 0.750 38.822 38.000 0.121 0.000 1.401 141 I HN 0.482 nan 8.210 nan 0.000 0.485 142 M N 5.520 125.224 119.600 0.173 0.000 2.662 142 M HA 0.760 5.241 4.480 0.001 0.000 0.310 142 M C -0.621 175.773 176.300 0.156 0.000 1.204 142 M CA -0.703 54.692 55.300 0.159 0.000 0.891 142 M CB 2.528 35.192 32.600 0.106 0.000 1.732 142 M HN 0.594 nan 8.290 nan 0.000 0.467 143 A N 2.149 124.943 122.820 -0.043 0.000 2.393 143 A HA 0.821 5.141 4.320 0.001 0.000 0.306 143 A C -1.759 175.547 177.584 -0.463 0.000 1.050 143 A CA -0.629 51.094 52.037 -0.524 0.000 0.724 143 A CB 1.484 19.805 19.000 -1.132 0.000 1.248 143 A HN 0.798 nan 8.150 nan 0.000 0.424 144 L N 3.965 124.724 121.223 -0.773 0.000 2.298 144 L HA 0.635 4.975 4.340 0.001 0.000 0.284 144 L C -2.605 173.924 176.870 -0.569 0.000 1.013 144 L CA -1.825 52.486 54.840 -0.881 0.000 0.824 144 L CB 1.501 42.615 42.059 -1.574 0.000 1.221 144 L HN 0.342 nan 8.230 nan 0.000 0.418 145 P HA 0.254 nan 4.420 nan 0.000 0.271 145 P C -0.948 176.208 177.300 -0.240 0.000 1.216 145 P CA 0.372 63.306 63.100 -0.278 0.000 0.771 145 P CB 0.539 32.117 31.700 -0.203 0.000 0.864 146 I N 2.088 122.546 120.570 -0.186 0.000 2.382 146 I HA 0.191 4.362 4.170 0.001 0.000 0.285 146 I C 0.480 176.540 176.117 -0.095 0.000 1.007 146 I CA -0.567 60.649 61.300 -0.139 0.000 1.142 146 I CB 1.410 39.338 38.000 -0.120 0.000 1.289 146 I HN 0.291 nan 8.210 nan 0.000 0.453 147 S N 6.574 122.224 115.700 -0.084 0.000 2.562 147 S HA 0.575 5.045 4.470 0.001 0.000 0.275 147 S C -0.138 174.430 174.600 -0.055 0.000 1.281 147 S CA -0.862 57.297 58.200 -0.067 0.000 1.045 147 S CB 1.174 64.334 63.200 -0.066 0.000 0.962 147 S HN 0.519 nan 8.310 nan 0.000 0.503 148 M N 2.895 122.462 119.600 -0.055 0.000 2.228 148 M HA 0.238 4.718 4.480 0.001 0.000 0.351 148 M C 0.386 176.628 176.300 -0.097 0.000 1.233 148 M CA 0.319 55.582 55.300 -0.061 0.000 1.129 148 M CB 0.467 33.030 32.600 -0.062 0.000 1.604 148 M HN 0.650 nan 8.290 nan 0.000 0.457 149 K N 1.684 122.003 120.400 -0.134 0.000 2.139 149 K HA 0.521 4.841 4.320 0.001 0.000 0.243 149 K C -0.866 175.487 176.600 -0.412 0.000 0.983 149 K CA -1.032 55.142 56.287 -0.188 0.000 0.890 149 K CB 1.248 33.695 32.500 -0.088 0.000 1.090 149 K HN 0.341 nan 8.250 nan 0.000 0.445 150 L N 1.443 122.492 121.223 -0.290 0.000 2.464 150 L HA 0.171 4.511 4.340 0.001 0.000 0.264 150 L C -0.075 176.601 176.870 -0.324 0.000 1.199 150 L CA 0.663 55.324 54.840 -0.298 0.000 0.818 150 L CB 0.258 42.241 42.059 -0.128 0.000 1.102 150 L HN 0.595 nan 8.230 nan 0.000 0.473 151 H N 0.000 119.063 119.070 -0.011 0.000 2.539 151 H HA 0.000 4.556 4.556 0.001 0.000 0.296 151 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 151 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496