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 2ar3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIRKKLVVP SKYGTKCPYT MKPKYITVHN TYNDAPAENE VNYMITNNNE DATA SEQUENCE VSFHVAVDDK QAIQGIPWER NAWACGDGNG PGNRESISVA ICYSKSGGDR DATA SEQUENCE YYKAENNAVD VVRQLMSMYN IPIENVRTHQ SWSGKYCPHR MLAEGRWGAF DATA SEQUENCE IQKVKSGNV 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 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 E N 2.174 122.411 120.200 0.062 0.000 2.366 2 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 2 E C -1.292 175.368 176.600 0.101 0.000 1.015 2 E CA -0.200 56.245 56.400 0.074 0.000 0.906 2 E CB 0.680 30.417 29.700 0.062 0.000 0.979 2 E HN 0.637 nan 8.360 nan 0.000 0.443 3 I N 6.156 126.806 120.570 0.134 0.000 2.291 3 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 3 I C 0.619 176.824 176.117 0.145 0.000 1.050 3 I CA -0.629 60.778 61.300 0.179 0.000 1.245 3 I CB 0.583 38.762 38.000 0.298 0.000 1.405 3 I HN 0.291 nan 8.210 nan 0.000 0.478 4 R N 4.835 125.401 120.500 0.111 0.000 2.590 4 R HA 0.197 4.537 4.340 -0.000 0.000 0.274 4 R C -0.255 176.076 176.300 0.051 0.000 1.061 4 R CA -0.430 55.715 56.100 0.075 0.000 1.081 4 R CB 0.396 30.735 30.300 0.065 0.000 0.984 4 R HN 0.361 nan 8.270 nan 0.000 0.448 5 K N 1.500 121.915 120.400 0.025 0.000 2.172 5 K HA 0.224 4.544 4.320 -0.000 0.000 0.276 5 K C 0.126 176.714 176.600 -0.020 0.000 1.013 5 K CA -0.049 56.229 56.287 -0.015 0.000 0.913 5 K CB 0.867 33.358 32.500 -0.015 0.000 1.055 5 K HN 0.366 nan 8.250 nan 0.000 0.461 6 K N 3.221 123.593 120.400 -0.047 0.000 3.520 6 K HA 0.150 4.470 4.320 -0.000 0.000 0.163 6 K C -0.988 175.568 176.600 -0.074 0.000 1.113 6 K CA -0.027 56.234 56.287 -0.042 0.000 0.736 6 K CB 0.062 32.550 32.500 -0.020 0.000 0.884 6 K HN 0.492 nan 8.250 nan 0.000 0.492 7 L N 0.923 122.094 121.223 -0.085 0.000 2.483 7 L HA 0.141 4.481 4.340 -0.000 0.000 0.275 7 L C 1.029 177.854 176.870 -0.075 0.000 1.220 7 L CA -0.351 54.431 54.840 -0.096 0.000 0.833 7 L CB 0.401 42.417 42.059 -0.072 0.000 1.102 7 L HN -0.004 nan 8.230 nan 0.000 0.490 8 V N 3.498 123.369 119.914 -0.072 0.000 2.924 8 V HA 0.137 4.257 4.120 -0.000 0.000 0.305 8 V C 0.383 176.447 176.094 -0.050 0.000 1.073 8 V CA -0.655 61.606 62.300 -0.064 0.000 1.098 8 V CB 1.786 33.573 31.823 -0.061 0.000 1.000 8 V HN 0.498 nan 8.190 nan 0.000 0.484 9 V N 4.358 124.208 119.914 -0.107 0.000 2.655 9 V HA 0.271 4.391 4.120 -0.000 0.000 0.300 9 V C -1.461 174.401 176.094 -0.388 0.000 1.044 9 V CA -0.858 61.331 62.300 -0.184 0.000 1.095 9 V CB 0.158 31.888 31.823 -0.154 0.000 0.952 9 V HN 0.855 nan 8.190 nan 0.000 0.485 10 P HA -0.163 nan 4.420 nan 0.000 0.218 10 P C 1.819 178.593 177.300 -0.877 0.000 1.146 10 P CA 1.991 64.241 63.100 -1.418 0.000 0.820 10 P CB -0.010 31.209 31.700 -0.801 0.000 0.778 11 S N -0.968 114.474 115.700 -0.430 0.000 2.474 11 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 11 S C 1.433 175.932 174.600 -0.168 0.000 0.997 11 S CA 0.817 58.871 58.200 -0.243 0.000 0.949 11 S CB -0.704 62.401 63.200 -0.159 0.000 0.766 11 S HN 0.240 nan 8.310 nan 0.000 0.517 12 K N -0.097 120.206 120.400 -0.163 0.000 2.372 12 K HA 0.259 4.579 4.320 -0.000 0.000 0.200 12 K C 0.734 177.369 176.600 0.058 0.000 1.022 12 K CA -0.237 56.018 56.287 -0.054 0.000 1.125 12 K CB -0.094 32.371 32.500 -0.058 0.000 0.855 12 K HN 0.492 nan 8.250 nan 0.000 0.524 13 Y N 0.886 121.129 120.300 -0.095 0.000 2.151 13 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 13 Y C 2.584 178.416 175.900 -0.114 0.000 1.166 13 Y CA 0.611 58.642 58.100 -0.116 0.000 1.163 13 Y CB -0.170 38.221 38.460 -0.114 0.000 0.974 13 Y HN 0.275 nan 8.280 nan 0.000 0.511 14 G N -1.083 107.765 108.800 0.081 0.000 2.479 14 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 14 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 14 G C 1.482 176.408 174.900 0.043 0.000 1.115 14 G CA 1.588 46.695 45.100 0.012 0.000 0.757 14 G HN 0.312 nan 8.290 nan 0.000 0.560 15 T N -0.280 114.307 114.554 0.056 0.000 3.033 15 T HA 0.121 4.471 4.350 -0.000 0.000 0.248 15 T C 2.180 176.968 174.700 0.147 0.000 1.040 15 T CA 0.500 62.648 62.100 0.080 0.000 1.133 15 T CB 0.172 69.053 68.868 0.023 0.000 0.895 15 T HN 0.093 nan 8.240 nan 0.000 0.465 16 K N 0.938 121.376 120.400 0.064 0.000 2.335 16 K HA 0.221 4.541 4.320 -0.000 0.000 0.195 16 K C 0.791 177.282 176.600 -0.182 0.000 1.058 16 K CA 0.463 56.745 56.287 -0.008 0.000 0.988 16 K CB 0.456 32.912 32.500 -0.074 0.000 0.880 16 K HN 0.496 nan 8.250 nan 0.000 0.513 17 C N -0.115 119.054 119.300 -0.219 0.000 3.079 17 C HA 0.296 4.756 4.460 -0.000 0.000 0.246 17 C C -1.826 172.923 174.990 -0.401 0.000 1.025 17 C CA -1.256 57.517 59.018 -0.408 0.000 1.081 17 C CB 0.591 28.073 27.740 -0.431 0.000 1.757 17 C HN 0.054 nan 8.230 nan 0.000 0.646 18 P HA -0.082 nan 4.420 nan 0.000 0.220 18 P C -0.025 176.897 177.300 -0.629 0.000 1.148 18 P CA 1.437 64.240 63.100 -0.496 0.000 0.803 18 P CB 0.265 31.607 31.700 -0.595 0.000 0.782 19 Y N 0.297 120.482 120.300 -0.192 0.000 2.420 19 Y HA 0.324 4.874 4.550 -0.000 0.000 0.334 19 Y C 1.540 177.331 175.900 -0.183 0.000 1.094 19 Y CA -0.888 57.117 58.100 -0.159 0.000 1.126 19 Y CB 0.417 38.789 38.460 -0.146 0.000 1.217 19 Y HN -0.217 nan 8.280 nan 0.000 0.462 20 T N 0.353 114.932 114.554 0.042 0.000 2.828 20 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 20 T C -0.278 174.409 174.700 -0.021 0.000 1.019 20 T CA -0.723 61.362 62.100 -0.024 0.000 1.031 20 T CB 1.015 69.877 68.868 -0.009 0.000 1.001 20 T HN 0.745 nan 8.240 nan 0.000 0.531 21 M N 0.546 120.117 119.600 -0.048 0.000 2.470 21 M HA 0.427 4.907 4.480 -0.000 0.000 0.285 21 M C -1.801 174.451 176.300 -0.080 0.000 1.213 21 M CA -0.750 54.510 55.300 -0.066 0.000 0.901 21 M CB 2.162 34.711 32.600 -0.086 0.000 1.718 21 M HN 0.601 nan 8.290 nan 0.000 0.469 22 K N 3.882 124.234 120.400 -0.080 0.000 2.414 22 K HA 0.425 4.745 4.320 -0.000 0.000 0.251 22 K C -2.685 173.837 176.600 -0.130 0.000 1.037 22 K CA -1.642 54.597 56.287 -0.079 0.000 0.980 22 K CB 0.926 33.402 32.500 -0.041 0.000 1.280 22 K HN 0.381 nan 8.250 nan 0.000 0.451 23 P HA -0.079 nan 4.420 nan 0.000 0.260 23 P C 0.190 177.379 177.300 -0.186 0.000 1.172 23 P CA 0.473 63.409 63.100 -0.273 0.000 0.760 23 P CB 0.504 31.848 31.700 -0.593 0.000 0.773 24 K N 1.833 122.106 120.400 -0.212 0.000 2.529 24 K HA 0.140 4.460 4.320 -0.000 0.000 0.215 24 K C -0.589 175.665 176.600 -0.575 0.000 1.286 24 K CA -0.020 56.016 56.287 -0.418 0.000 0.997 24 K CB 0.590 32.739 32.500 -0.585 0.000 1.063 24 K HN 0.335 nan 8.250 nan 0.000 0.590 25 Y N -0.343 119.998 120.300 0.068 0.000 2.615 25 Y HA 0.489 5.039 4.550 -0.000 0.000 0.341 25 Y C -0.694 175.282 175.900 0.126 0.000 1.089 25 Y CA -1.125 57.070 58.100 0.159 0.000 1.049 25 Y CB 1.549 40.217 38.460 0.347 0.000 1.296 25 Y HN -0.239 nan 8.280 nan 0.000 0.470 26 I N 1.308 122.090 120.570 0.353 0.000 2.466 26 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 26 I C -0.917 175.403 176.117 0.338 0.000 1.026 26 I CA -0.502 60.954 61.300 0.261 0.000 1.078 26 I CB 2.196 40.305 38.000 0.183 0.000 1.249 26 I HN 0.571 nan 8.210 nan 0.000 0.429 27 T N 5.503 120.253 114.554 0.327 0.000 2.779 27 T HA 0.454 4.804 4.350 -0.000 0.000 0.280 27 T C -0.175 174.603 174.700 0.129 0.000 0.987 27 T CA -0.426 61.832 62.100 0.263 0.000 0.966 27 T CB 1.611 70.669 68.868 0.317 0.000 0.933 27 T HN 0.141 nan 8.240 nan 0.000 0.442 28 V N 5.448 125.403 119.914 0.067 0.000 2.481 28 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 28 V C 0.025 176.021 176.094 -0.164 0.000 1.042 28 V CA -0.668 61.682 62.300 0.084 0.000 0.928 28 V CB 0.949 32.927 31.823 0.258 0.000 0.986 28 V HN 0.852 nan 8.190 nan 0.000 0.462 29 H N 2.767 121.900 119.070 0.105 0.000 2.907 29 H HA 0.523 5.079 4.556 -0.000 0.000 0.361 29 H C -0.937 174.427 175.328 0.060 0.000 1.194 29 H CA -0.835 55.268 56.048 0.091 0.000 1.152 29 H CB 2.374 32.185 29.762 0.082 0.000 1.867 29 H HN 0.593 nan 8.280 nan 0.000 0.561 30 N N -0.275 118.565 118.700 0.233 0.000 2.249 30 N HA 0.073 4.813 4.740 -0.000 0.000 0.296 30 N C 0.749 176.390 175.510 0.217 0.000 1.051 30 N CA -0.139 53.026 53.050 0.193 0.000 0.815 30 N CB 2.412 40.983 38.487 0.141 0.000 1.487 30 N HN 0.618 nan 8.380 nan 0.000 0.475 31 T N -0.248 114.385 114.554 0.133 0.000 2.995 31 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 31 T C 0.818 175.632 174.700 0.189 0.000 1.091 31 T CA 0.723 62.871 62.100 0.081 0.000 1.128 31 T CB -0.334 68.517 68.868 -0.028 0.000 0.891 31 T HN 0.696 nan 8.240 nan 0.000 0.492 32 Y N 1.822 122.182 120.300 0.100 0.000 3.389 32 Y HA -0.237 4.313 4.550 -0.000 0.000 0.213 32 Y C -0.187 175.699 175.900 -0.024 0.000 1.272 32 Y CA 0.337 58.429 58.100 -0.014 0.000 1.444 32 Y CB -2.032 36.308 38.460 -0.200 0.000 1.445 32 Y HN 0.668 nan 8.280 nan 0.000 0.583 33 N N 0.030 118.668 118.700 -0.104 0.000 2.934 33 N HA 0.458 5.198 4.740 -0.000 0.000 0.253 33 N C -1.414 174.058 175.510 -0.063 0.000 1.466 33 N CA -0.172 52.788 53.050 -0.150 0.000 0.858 33 N CB 1.186 39.613 38.487 -0.100 0.000 1.459 33 N HN 0.086 nan 8.380 nan 0.000 0.532 34 D N 0.130 120.514 120.400 -0.026 0.000 2.891 34 D HA 0.387 5.027 4.640 -0.000 0.000 0.332 34 D C -0.980 175.394 176.300 0.123 0.000 1.369 34 D CA -0.036 54.057 54.000 0.155 0.000 0.827 34 D CB 0.605 41.509 40.800 0.174 0.000 1.141 34 D HN 0.526 nan 8.370 nan 0.000 0.464 35 A N 1.074 123.817 122.820 -0.128 0.000 2.320 35 A HA 0.744 5.064 4.320 -0.000 0.000 0.334 35 A C -2.594 174.765 177.584 -0.376 0.000 1.147 35 A CA -1.478 50.486 52.037 -0.122 0.000 0.820 35 A CB 1.301 20.254 19.000 -0.078 0.000 1.218 35 A HN -0.123 nan 8.150 nan 0.000 0.482 36 P HA 0.279 nan 4.420 nan 0.000 0.272 36 P C 0.852 178.086 177.300 -0.109 0.000 1.230 36 P CA 0.427 63.434 63.100 -0.155 0.000 0.788 36 P CB 0.839 32.581 31.700 0.069 0.000 0.949 37 A N 1.504 124.284 122.820 -0.067 0.000 1.917 37 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 37 A C 2.118 179.744 177.584 0.070 0.000 1.182 37 A CA 1.935 53.980 52.037 0.014 0.000 0.633 37 A CB -1.341 17.689 19.000 0.050 0.000 0.819 37 A HN 0.688 nan 8.150 nan 0.000 0.448 38 E N -0.218 120.018 120.200 0.061 0.000 2.085 38 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 38 E C 1.808 178.453 176.600 0.075 0.000 0.994 38 E CA 1.600 58.041 56.400 0.067 0.000 0.801 38 E CB -0.161 29.574 29.700 0.058 0.000 0.743 38 E HN 0.688 nan 8.360 nan 0.000 0.453 39 N N 0.609 119.348 118.700 0.064 0.000 2.106 39 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 39 N C 1.676 177.261 175.510 0.126 0.000 1.029 39 N CA 1.183 54.277 53.050 0.074 0.000 0.848 39 N CB -0.151 38.359 38.487 0.039 0.000 1.007 39 N HN 0.149 nan 8.380 nan 0.000 0.423 40 E N 0.438 120.712 120.200 0.123 0.000 2.049 40 E HA -0.142 4.208 4.350 -0.000 0.000 0.198 40 E C 2.088 178.898 176.600 0.350 0.000 1.007 40 E CA 0.901 57.441 56.400 0.233 0.000 0.809 40 E CB -0.539 29.260 29.700 0.166 0.000 0.749 40 E HN 0.152 nan 8.360 nan 0.000 0.450 41 V N 1.614 121.690 119.914 0.270 0.000 2.261 41 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 41 V C 2.232 178.354 176.094 0.047 0.000 1.047 41 V CA 2.009 64.395 62.300 0.143 0.000 1.015 41 V CB -0.711 31.172 31.823 0.101 0.000 0.642 41 V HN 0.237 nan 8.190 nan 0.000 0.446 42 N N -0.793 117.953 118.700 0.076 0.000 2.094 42 N HA -0.271 4.469 4.740 -0.000 0.000 0.191 42 N C 1.809 177.361 175.510 0.071 0.000 1.023 42 N CA 2.008 55.090 53.050 0.054 0.000 0.857 42 N CB -0.326 38.202 38.487 0.069 0.000 1.013 42 N HN 0.622 nan 8.380 nan 0.000 0.426 43 Y N 0.430 120.738 120.300 0.014 0.000 2.163 43 Y HA -0.098 4.452 4.550 -0.000 0.000 0.288 43 Y C 2.317 178.214 175.900 -0.006 0.000 1.136 43 Y CA 1.489 59.597 58.100 0.014 0.000 1.147 43 Y CB -0.471 38.012 38.460 0.038 0.000 0.987 43 Y HN 0.118 nan 8.280 nan 0.000 0.509 44 M N 0.908 120.397 119.600 -0.185 0.000 2.149 44 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 44 M C 1.907 178.008 176.300 -0.333 0.000 1.064 44 M CA 2.089 57.183 55.300 -0.343 0.000 1.102 44 M CB -0.847 31.534 32.600 -0.365 0.000 1.369 44 M HN 0.583 nan 8.290 nan 0.000 0.408 45 I N -2.407 118.018 120.570 -0.241 0.000 3.684 45 I HA 0.022 4.192 4.170 -0.000 0.000 0.304 45 I C 1.380 177.406 176.117 -0.151 0.000 1.278 45 I CA 0.970 62.157 61.300 -0.189 0.000 1.272 45 I CB -0.573 37.338 38.000 -0.149 0.000 1.029 45 I HN 0.203 nan 8.210 nan 0.000 0.458 46 T N -1.195 113.256 114.554 -0.171 0.000 3.056 46 T HA 0.141 4.491 4.350 -0.000 0.000 0.241 46 T C 0.876 175.489 174.700 -0.145 0.000 1.006 46 T CA 0.185 62.213 62.100 -0.121 0.000 1.115 46 T CB -0.754 68.081 68.868 -0.055 0.000 0.939 46 T HN 0.536 nan 8.240 nan 0.000 0.462 47 N N 2.292 120.833 118.700 -0.264 0.000 2.371 47 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 47 N C -0.088 175.327 175.510 -0.158 0.000 1.287 47 N CA -0.395 52.521 53.050 -0.224 0.000 0.911 47 N CB -0.068 38.177 38.487 -0.403 0.000 1.142 47 N HN 0.072 nan 8.380 nan 0.000 0.451 48 N N 0.213 118.856 118.700 -0.095 0.000 2.376 48 N HA 0.105 4.845 4.740 -0.000 0.000 0.249 48 N C -0.906 174.571 175.510 -0.054 0.000 1.140 48 N CA -0.222 52.788 53.050 -0.066 0.000 0.870 48 N CB -0.450 38.011 38.487 -0.043 0.000 1.124 48 N HN 0.517 nan 8.380 nan 0.000 0.505 49 N N 0.717 119.375 118.700 -0.070 0.000 2.487 49 N HA 0.109 4.849 4.740 -0.000 0.000 0.292 49 N C 0.154 175.646 175.510 -0.030 0.000 1.108 49 N CA -0.150 52.873 53.050 -0.045 0.000 0.956 49 N CB 1.353 39.822 38.487 -0.030 0.000 1.176 49 N HN 0.107 nan 8.380 nan 0.000 0.484 50 E N 0.634 120.814 120.200 -0.032 0.000 2.676 50 E HA 0.135 4.485 4.350 -0.000 0.000 0.318 50 E C -0.663 175.973 176.600 0.059 0.000 1.514 50 E CA -0.002 56.395 56.400 -0.005 0.000 1.667 50 E CB 0.100 29.671 29.700 -0.215 0.000 1.336 50 E HN 0.156 nan 8.360 nan 0.000 0.492 51 V N 1.301 121.263 119.914 0.080 0.000 2.531 51 V HA 0.414 4.534 4.120 -0.000 0.000 0.301 51 V C -0.191 175.931 176.094 0.046 0.000 1.034 51 V CA -0.625 61.737 62.300 0.104 0.000 0.865 51 V CB 1.817 33.687 31.823 0.078 0.000 0.995 51 V HN 0.390 nan 8.190 nan 0.000 0.424 52 S N 4.056 119.787 115.700 0.052 0.000 2.615 52 S HA 0.941 5.411 4.470 -0.000 0.000 0.269 52 S C -1.178 173.355 174.600 -0.113 0.000 1.161 52 S CA -0.837 57.265 58.200 -0.164 0.000 0.817 52 S CB 2.386 65.437 63.200 -0.248 0.000 1.131 52 S HN 1.172 nan 8.310 nan 0.000 0.467 53 F N -1.951 117.882 119.950 -0.194 0.000 2.668 53 F HA 0.714 5.241 4.527 -0.000 0.000 0.309 53 F C 0.455 176.115 175.800 -0.232 0.000 1.117 53 F CA -1.177 56.706 58.000 -0.195 0.000 0.951 53 F CB 0.216 39.145 39.000 -0.119 0.000 1.323 53 F HN 0.612 nan 8.300 nan 0.000 0.451 54 H N 0.415 119.643 119.070 0.264 0.000 2.343 54 H HA 0.326 4.882 4.556 -0.000 0.000 0.303 54 H C -0.041 175.423 175.328 0.225 0.000 1.068 54 H CA 1.927 58.078 56.048 0.172 0.000 1.359 54 H CB 0.330 30.308 29.762 0.359 0.000 1.402 54 H HN 0.432 nan 8.280 nan 0.000 0.515 55 V N -0.191 120.086 119.914 0.605 0.000 2.808 55 V HA 0.722 4.842 4.120 -0.000 0.000 0.308 55 V C -1.438 174.922 176.094 0.444 0.000 1.099 55 V CA -0.804 61.792 62.300 0.494 0.000 0.920 55 V CB 1.755 33.921 31.823 0.571 0.000 1.014 55 V HN 0.340 nan 8.190 nan 0.000 0.425 56 A N 5.482 128.523 122.820 0.369 0.000 2.324 56 A HA 0.902 5.222 4.320 -0.000 0.000 0.330 56 A C -1.087 176.577 177.584 0.132 0.000 1.165 56 A CA -0.533 51.603 52.037 0.164 0.000 0.813 56 A CB 1.691 20.814 19.000 0.204 0.000 1.197 56 A HN 1.244 nan 8.150 nan 0.000 0.484 57 V N 3.264 123.222 119.914 0.073 0.000 2.525 57 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 57 V C -0.828 175.291 176.094 0.043 0.000 1.034 57 V CA -0.718 61.631 62.300 0.081 0.000 0.863 57 V CB 1.428 33.313 31.823 0.104 0.000 0.999 57 V HN 1.096 nan 8.190 nan 0.000 0.423 58 D N 2.204 122.640 120.400 0.060 0.000 2.666 58 D HA 0.280 4.920 4.640 -0.000 0.000 0.252 58 D C 0.902 177.293 176.300 0.150 0.000 1.143 58 D CA -0.315 53.744 54.000 0.099 0.000 1.096 58 D CB 0.511 41.360 40.800 0.082 0.000 1.260 58 D HN 0.447 nan 8.370 nan 0.000 0.633 59 D N -0.576 119.967 120.400 0.237 0.000 2.263 59 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 59 D C 0.953 177.316 176.300 0.105 0.000 0.971 59 D CA 1.211 55.295 54.000 0.139 0.000 0.867 59 D CB 0.023 40.888 40.800 0.108 0.000 0.929 59 D HN 0.445 nan 8.370 nan 0.000 0.492 60 K N -0.636 119.837 120.400 0.121 0.000 2.329 60 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 60 K C 1.017 177.667 176.600 0.082 0.000 1.085 60 K CA 0.257 56.599 56.287 0.091 0.000 0.961 60 K CB 0.610 33.165 32.500 0.092 0.000 0.971 60 K HN 0.336 nan 8.250 nan 0.000 0.502 61 Q N -0.579 119.275 119.800 0.091 0.000 2.648 61 Q HA 0.687 5.027 4.340 -0.000 0.000 0.300 61 Q C -1.798 174.261 176.000 0.098 0.000 0.954 61 Q CA -1.274 54.581 55.803 0.087 0.000 0.757 61 Q CB 1.813 30.599 28.738 0.081 0.000 1.482 61 Q HN -0.021 nan 8.270 nan 0.000 0.437 62 A N 1.107 123.992 122.820 0.109 0.000 2.330 62 A HA 0.769 5.089 4.320 -0.000 0.000 0.313 62 A C -1.078 176.592 177.584 0.143 0.000 1.124 62 A CA -0.695 51.426 52.037 0.139 0.000 0.774 62 A CB 0.732 19.829 19.000 0.162 0.000 1.198 62 A HN 0.596 nan 8.150 nan 0.000 0.465 63 I N 1.732 122.393 120.570 0.150 0.000 2.466 63 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 63 I C -0.037 176.155 176.117 0.126 0.000 1.026 63 I CA -0.371 61.001 61.300 0.121 0.000 1.078 63 I CB 2.140 40.199 38.000 0.098 0.000 1.249 63 I HN 0.799 nan 8.210 nan 0.000 0.429 64 Q N 4.188 124.014 119.800 0.044 0.000 2.257 64 Q HA 0.462 4.802 4.340 -0.000 0.000 0.255 64 Q C 0.394 176.305 176.000 -0.149 0.000 0.920 64 Q CA -0.285 55.461 55.803 -0.095 0.000 0.927 64 Q CB 1.740 30.278 28.738 -0.333 0.000 1.229 64 Q HN 0.925 nan 8.270 nan 0.000 0.433 65 G N 4.734 113.422 108.800 -0.186 0.000 2.848 65 G HA2 0.203 4.163 3.960 -0.000 0.000 0.213 65 G HA3 0.203 4.163 3.960 -0.000 0.000 0.213 65 G C 0.101 174.835 174.900 -0.277 0.000 1.101 65 G CA 0.008 44.970 45.100 -0.231 0.000 0.778 65 G HN 0.536 nan 8.290 nan 0.000 0.536 66 I N 0.980 121.355 120.570 -0.325 0.000 2.533 66 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 66 I C -2.667 173.275 176.117 -0.292 0.000 1.056 66 I CA -2.963 58.149 61.300 -0.314 0.000 1.057 66 I CB 1.981 39.703 38.000 -0.463 0.000 1.240 66 I HN -0.216 nan 8.210 nan 0.000 0.423 67 P HA -0.035 nan 4.420 nan 0.000 0.264 67 P C 0.493 177.753 177.300 -0.067 0.000 1.183 67 P CA 0.446 63.402 63.100 -0.241 0.000 0.763 67 P CB 0.324 31.924 31.700 -0.167 0.000 0.807 68 W N 2.013 123.347 121.300 0.058 0.000 2.331 68 W HA -0.157 4.503 4.660 -0.000 0.000 0.291 68 W C 1.312 177.685 176.519 -0.244 0.000 1.214 68 W CA 0.651 57.948 57.345 -0.080 0.000 1.228 68 W CB -0.465 28.994 29.460 -0.001 0.000 1.135 68 W HN 0.459 nan 8.180 nan 0.000 0.537 69 E N -0.108 120.138 120.200 0.077 0.000 2.423 69 E HA 0.154 4.503 4.350 -0.000 0.000 0.198 69 E C 0.117 176.683 176.600 -0.056 0.000 1.038 69 E CA -0.024 56.353 56.400 -0.037 0.000 1.011 69 E CB 0.140 29.854 29.700 0.023 0.000 1.118 69 E HN 0.138 nan 8.360 nan 0.000 0.451 70 R N 1.559 122.031 120.500 -0.047 0.000 2.740 70 R HA 0.245 4.585 4.340 -0.000 0.000 0.282 70 R C -0.072 176.210 176.300 -0.031 0.000 0.969 70 R CA -0.863 55.162 56.100 -0.125 0.000 0.918 70 R CB 1.250 31.376 30.300 -0.290 0.000 1.175 70 R HN 0.113 nan 8.270 nan 0.000 0.464 71 N N 1.088 119.704 118.700 -0.141 0.000 2.424 71 N HA 0.300 5.040 4.740 -0.000 0.000 0.257 71 N C -1.018 174.270 175.510 -0.370 0.000 1.250 71 N CA -0.235 52.706 53.050 -0.182 0.000 0.946 71 N CB 1.248 39.539 38.487 -0.327 0.000 1.175 71 N HN 0.540 nan 8.380 nan 0.000 0.477 72 A N -0.195 122.397 122.820 -0.379 0.000 2.435 72 A HA 0.605 4.925 4.320 -0.000 0.000 0.296 72 A C -1.701 175.657 177.584 -0.377 0.000 1.147 72 A CA -0.944 50.801 52.037 -0.487 0.000 0.775 72 A CB 0.906 19.593 19.000 -0.522 0.000 1.340 72 A HN 0.773 nan 8.150 nan 0.000 0.427 73 W N 0.674 121.927 121.300 -0.077 0.000 2.406 73 W HA 0.553 5.213 4.660 -0.000 0.000 0.308 73 W C 0.444 176.939 176.519 -0.040 0.000 0.965 73 W CA 0.054 57.375 57.345 -0.040 0.000 1.589 73 W CB 1.574 31.014 29.460 -0.033 0.000 1.417 73 W HN 0.866 nan 8.180 nan 0.000 0.415 74 A N 0.074 122.992 122.820 0.163 0.000 2.591 74 A HA 0.165 4.485 4.320 -0.000 0.000 0.204 74 A C 0.920 178.434 177.584 -0.117 0.000 1.410 74 A CA 0.163 52.206 52.037 0.010 0.000 1.065 74 A CB -0.150 18.788 19.000 -0.104 0.000 1.362 74 A HN 0.530 nan 8.150 nan 0.000 0.566 75 C N -0.070 119.216 119.300 -0.024 0.000 2.791 75 C HA 0.445 4.905 4.460 -0.000 0.000 0.270 75 C C 1.861 176.952 174.990 0.167 0.000 1.257 75 C CA 0.231 59.196 59.018 -0.087 0.000 1.699 75 C CB -0.959 26.754 27.740 -0.046 0.000 1.904 75 C HN 1.143 nan 8.230 nan 0.000 0.603 76 G N 2.956 111.865 108.800 0.181 0.000 2.390 76 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.299 76 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.299 76 G C 0.045 175.045 174.900 0.167 0.000 1.002 76 G CA 0.955 46.175 45.100 0.200 0.000 0.979 76 G HN 0.763 nan 8.290 nan 0.000 0.513 77 D N -0.992 119.488 120.400 0.133 0.000 2.740 77 D HA 0.426 5.066 4.640 -0.000 0.000 0.301 77 D C 1.387 177.731 176.300 0.073 0.000 1.408 77 D CA 0.454 54.515 54.000 0.101 0.000 0.808 77 D CB -0.211 40.648 40.800 0.099 0.000 1.128 77 D HN 1.421 nan 8.370 nan 0.000 0.465 78 G N 2.233 111.076 108.800 0.072 0.000 2.591 78 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.298 78 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.298 78 G C 0.420 175.424 174.900 0.174 0.000 1.195 78 G CA 0.235 45.368 45.100 0.055 0.000 0.989 78 G HN 0.388 nan 8.290 nan 0.000 0.551 79 N N 2.721 121.488 118.700 0.111 0.000 2.376 79 N HA 0.321 5.061 4.740 -0.000 0.000 0.249 79 N C 0.957 176.471 175.510 0.006 0.000 1.140 79 N CA 0.764 53.873 53.050 0.099 0.000 0.870 79 N CB 0.429 38.935 38.487 0.032 0.000 1.124 79 N HN 0.803 nan 8.380 nan 0.000 0.505 80 G N 1.479 110.275 108.800 -0.006 0.000 2.621 80 G HA2 0.118 4.078 3.960 -0.000 0.000 0.271 80 G HA3 0.118 4.078 3.960 -0.000 0.000 0.271 80 G C -1.082 173.710 174.900 -0.181 0.000 1.236 80 G CA -0.755 44.305 45.100 -0.066 0.000 0.958 80 G HN -0.018 nan 8.290 nan 0.000 0.512 81 P HA -0.118 nan 4.420 nan 0.000 0.219 81 P C 1.796 178.600 177.300 -0.827 0.000 1.146 81 P CA 1.570 64.444 63.100 -0.377 0.000 0.808 81 P CB -0.033 31.507 31.700 -0.267 0.000 0.779 82 G N 1.163 109.229 108.800 -1.222 0.000 2.524 82 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 82 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 82 G C 1.556 176.087 174.900 -0.615 0.000 1.239 82 G CA 0.658 44.815 45.100 -1.572 0.000 0.798 82 G HN 0.213 nan 8.290 nan 0.000 0.557 83 N N 0.179 118.704 118.700 -0.292 0.000 2.331 83 N HA -0.017 4.723 4.740 -0.000 0.000 0.180 83 N C 2.030 177.448 175.510 -0.153 0.000 1.019 83 N CA 0.468 53.459 53.050 -0.099 0.000 0.881 83 N CB -0.034 38.550 38.487 0.161 0.000 0.972 83 N HN 0.132 nan 8.380 nan 0.000 0.435 84 R N 0.444 120.846 120.500 -0.164 0.000 2.334 84 R HA 0.220 4.560 4.340 -0.000 0.000 0.212 84 R C 0.558 176.793 176.300 -0.107 0.000 0.897 84 R CA 0.200 56.215 56.100 -0.142 0.000 1.056 84 R CB 0.483 30.706 30.300 -0.129 0.000 1.046 84 R HN 0.384 nan 8.270 nan 0.000 0.513 85 E N -0.227 119.915 120.200 -0.096 0.000 2.702 85 E HA 0.058 4.408 4.350 -0.000 0.000 0.225 85 E C -0.348 176.290 176.600 0.063 0.000 0.942 85 E CA -0.049 56.351 56.400 -0.000 0.000 1.210 85 E CB 1.132 30.909 29.700 0.127 0.000 1.143 85 E HN 0.070 nan 8.360 nan 0.000 0.544 86 S N 0.293 116.002 115.700 0.015 0.000 2.621 86 S HA 0.601 5.071 4.470 -0.000 0.000 0.302 86 S C -0.198 174.412 174.600 0.016 0.000 1.093 86 S CA -0.784 57.476 58.200 0.100 0.000 1.017 86 S CB 1.529 64.833 63.200 0.174 0.000 1.077 86 S HN 0.066 nan 8.310 nan 0.000 0.517 87 I N 2.213 122.775 120.570 -0.014 0.000 2.354 87 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 87 I C -0.141 176.104 176.117 0.213 0.000 0.989 87 I CA -0.408 60.776 61.300 -0.192 0.000 1.188 87 I CB 1.846 39.692 38.000 -0.257 0.000 1.342 87 I HN 0.598 nan 8.210 nan 0.000 0.457 88 S N 5.413 121.443 115.700 0.550 0.000 2.438 88 S HA 0.442 4.912 4.470 -0.000 0.000 0.293 88 S C -0.209 174.716 174.600 0.542 0.000 1.141 88 S CA -0.591 57.959 58.200 0.583 0.000 1.080 88 S CB 1.387 64.913 63.200 0.543 0.000 0.978 88 S HN 0.295 nan 8.310 nan 0.000 0.479 89 V N 2.997 123.194 119.914 0.471 0.000 2.370 89 V HA 0.693 4.813 4.120 -0.000 0.000 0.283 89 V C 0.103 176.363 176.094 0.276 0.000 1.023 89 V CA -0.713 61.799 62.300 0.355 0.000 0.857 89 V CB 1.262 33.261 31.823 0.293 0.000 0.985 89 V HN 0.941 nan 8.190 nan 0.000 0.443 90 A N 6.576 129.441 122.820 0.076 0.000 2.273 90 A HA 0.789 5.109 4.320 -0.000 0.000 0.315 90 A C -0.474 177.087 177.584 -0.039 0.000 1.256 90 A CA -0.504 51.479 52.037 -0.091 0.000 0.851 90 A CB 0.362 18.991 19.000 -0.619 0.000 1.172 90 A HN 0.797 nan 8.150 nan 0.000 0.508 91 I N 2.568 123.162 120.570 0.040 0.000 2.352 91 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 91 I C 0.129 176.287 176.117 0.069 0.000 1.036 91 I CA -0.350 60.987 61.300 0.061 0.000 1.336 91 I CB 0.747 38.805 38.000 0.097 0.000 1.407 91 I HN 0.549 nan 8.210 nan 0.000 0.497 92 C N 5.284 124.582 119.300 -0.004 0.000 2.500 92 C HA 0.206 4.666 4.460 -0.000 0.000 0.367 92 C C 0.477 175.498 174.990 0.051 0.000 1.283 92 C CA -0.138 58.802 59.018 -0.131 0.000 2.456 92 C CB -0.172 27.310 27.740 -0.431 0.000 2.457 92 C HN 0.866 nan 8.230 nan 0.000 0.632 93 Y N -0.156 120.208 120.300 0.107 0.000 4.490 93 Y HA -0.259 4.291 4.550 -0.000 0.000 0.233 93 Y C 2.038 177.981 175.900 0.071 0.000 1.101 93 Y CA 0.930 59.085 58.100 0.090 0.000 2.010 93 Y CB -2.396 36.123 38.460 0.099 0.000 1.622 93 Y HN 0.857 nan 8.280 nan 0.000 0.675 94 S N -0.957 114.830 115.700 0.145 0.000 2.428 94 S HA -0.159 4.311 4.470 -0.000 0.000 0.230 94 S C 1.973 176.571 174.600 -0.004 0.000 1.014 94 S CA 0.981 59.068 58.200 -0.189 0.000 0.957 94 S CB 0.004 63.137 63.200 -0.111 0.000 0.784 94 S HN 0.604 nan 8.310 nan 0.000 0.499 95 K N 1.174 121.604 120.400 0.049 0.000 2.020 95 K HA -0.074 4.246 4.320 -0.000 0.000 0.212 95 K C 1.620 178.206 176.600 -0.023 0.000 1.050 95 K CA 1.843 58.085 56.287 -0.075 0.000 0.929 95 K CB -0.346 31.971 32.500 -0.305 0.000 0.714 95 K HN 0.450 nan 8.250 nan 0.000 0.443 96 S N -0.620 115.071 115.700 -0.016 0.000 2.511 96 S HA 0.195 4.665 4.470 -0.000 0.000 0.214 96 S C 0.638 175.226 174.600 -0.019 0.000 0.997 96 S CA 0.245 58.441 58.200 -0.007 0.000 0.908 96 S CB 0.751 63.951 63.200 0.000 0.000 0.803 96 S HN 0.722 nan 8.310 nan 0.000 0.504 97 G N 1.441 110.202 108.800 -0.066 0.000 2.566 97 G HA2 0.154 4.114 3.960 -0.000 0.000 0.280 97 G HA3 0.154 4.114 3.960 -0.000 0.000 0.280 97 G C 0.385 175.266 174.900 -0.032 0.000 1.225 97 G CA -0.479 44.533 45.100 -0.146 0.000 0.966 97 G HN 1.601 nan 8.290 nan 0.000 0.560 98 G N -2.218 106.590 108.800 0.013 0.000 2.710 98 G HA2 0.170 4.130 3.960 -0.000 0.000 0.668 98 G HA3 0.170 4.130 3.960 -0.000 0.000 0.668 98 G C 0.411 175.421 174.900 0.184 0.000 1.320 98 G CA 0.624 45.805 45.100 0.135 0.000 0.860 98 G HN 1.366 nan 8.290 nan 0.000 0.538 99 D N 0.047 120.565 120.400 0.197 0.000 2.149 99 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 99 D C 2.562 178.915 176.300 0.089 0.000 1.001 99 D CA 1.658 55.769 54.000 0.185 0.000 0.849 99 D CB -0.077 40.778 40.800 0.092 0.000 0.939 99 D HN 0.545 nan 8.370 nan 0.000 0.449 100 R N -0.483 120.005 120.500 -0.020 0.000 2.103 100 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 100 R C 2.414 178.736 176.300 0.036 0.000 1.142 100 R CA 1.307 57.342 56.100 -0.108 0.000 0.960 100 R CB -0.540 29.469 30.300 -0.485 0.000 0.858 100 R HN 0.367 nan 8.270 nan 0.000 0.439 101 Y N 0.171 120.428 120.300 -0.073 0.000 2.184 101 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 101 Y C 1.817 177.638 175.900 -0.131 0.000 1.129 101 Y CA 1.372 59.407 58.100 -0.108 0.000 1.144 101 Y CB -0.269 37.998 38.460 -0.321 0.000 0.995 101 Y HN -0.043 nan 8.280 nan 0.000 0.513 102 Y N 0.450 120.678 120.300 -0.121 0.000 2.333 102 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 102 Y C 2.350 178.158 175.900 -0.154 0.000 1.144 102 Y CA 1.531 59.524 58.100 -0.178 0.000 1.228 102 Y CB -0.584 37.891 38.460 0.024 0.000 0.985 102 Y HN 0.074 nan 8.280 nan 0.000 0.542 103 K N 0.177 120.595 120.400 0.029 0.000 2.062 103 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 103 K C 2.302 178.895 176.600 -0.011 0.000 1.051 103 K CA 1.076 57.380 56.287 0.029 0.000 0.941 103 K CB -0.519 32.008 32.500 0.045 0.000 0.719 103 K HN 0.174 nan 8.250 nan 0.000 0.440 104 A N 0.531 123.316 122.820 -0.057 0.000 1.972 104 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 104 A C 2.083 179.596 177.584 -0.118 0.000 1.169 104 A CA 1.798 53.806 52.037 -0.047 0.000 0.635 104 A CB -0.481 18.521 19.000 0.004 0.000 0.810 104 A HN 0.488 nan 8.150 nan 0.000 0.446 105 E N 0.023 120.043 120.200 -0.300 0.000 2.072 105 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 105 E C 1.679 178.328 176.600 0.083 0.000 0.985 105 E CA 1.134 57.420 56.400 -0.190 0.000 0.801 105 E CB -0.144 29.366 29.700 -0.316 0.000 0.750 105 E HN 0.586 nan 8.360 nan 0.000 0.452 106 N N 0.892 119.622 118.700 0.050 0.000 2.166 106 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 106 N C 1.477 177.027 175.510 0.066 0.000 1.019 106 N CA 0.877 53.970 53.050 0.071 0.000 0.856 106 N CB -0.308 38.204 38.487 0.043 0.000 0.993 106 N HN 0.240 nan 8.380 nan 0.000 0.426 107 N N 1.284 120.020 118.700 0.061 0.000 2.188 107 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 107 N C 1.638 177.206 175.510 0.097 0.000 1.018 107 N CA 0.745 53.835 53.050 0.067 0.000 0.858 107 N CB -0.263 38.264 38.487 0.067 0.000 0.989 107 N HN 0.196 nan 8.380 nan 0.000 0.426 108 A N 0.733 123.637 122.820 0.140 0.000 2.019 108 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 108 A C 2.444 180.183 177.584 0.259 0.000 1.164 108 A CA 0.900 53.066 52.037 0.216 0.000 0.644 108 A CB -0.531 18.608 19.000 0.232 0.000 0.805 108 A HN 0.096 nan 8.150 nan 0.000 0.449 109 V N 0.316 120.337 119.914 0.178 0.000 2.358 109 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 109 V C 2.416 178.465 176.094 -0.074 0.000 1.047 109 V CA 2.259 64.493 62.300 -0.110 0.000 1.035 109 V CB -0.588 31.119 31.823 -0.192 0.000 0.658 109 V HN 0.613 nan 8.190 nan 0.000 0.452 110 D N 0.211 120.606 120.400 -0.008 0.000 2.084 110 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 110 D C 2.155 178.459 176.300 0.007 0.000 0.990 110 D CA 1.544 55.539 54.000 -0.008 0.000 0.826 110 D CB -0.065 40.745 40.800 0.017 0.000 0.971 110 D HN 0.249 nan 8.370 nan 0.000 0.453 111 V N 0.597 120.542 119.914 0.052 0.000 2.287 111 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 111 V C 2.830 178.936 176.094 0.020 0.000 1.053 111 V CA 1.367 63.704 62.300 0.061 0.000 1.027 111 V CB -0.545 31.356 31.823 0.129 0.000 0.646 111 V HN 0.095 nan 8.190 nan 0.000 0.447 112 V N -0.258 119.686 119.914 0.050 0.000 2.332 112 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 112 V C 2.577 178.648 176.094 -0.038 0.000 1.055 112 V CA 2.193 64.511 62.300 0.030 0.000 1.038 112 V CB -0.820 31.049 31.823 0.077 0.000 0.651 112 V HN 0.475 nan 8.190 nan 0.000 0.450 113 R N -0.424 120.036 120.500 -0.066 0.000 2.073 113 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 113 R C 2.464 178.718 176.300 -0.077 0.000 1.134 113 R CA 1.752 57.804 56.100 -0.081 0.000 0.952 113 R CB -0.360 29.886 30.300 -0.089 0.000 0.850 113 R HN 0.601 nan 8.270 nan 0.000 0.433 114 Q N 0.360 120.115 119.800 -0.074 0.000 2.084 114 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 114 Q C 2.224 178.138 176.000 -0.143 0.000 0.978 114 Q CA 1.276 57.022 55.803 -0.094 0.000 0.844 114 Q CB -0.091 28.602 28.738 -0.075 0.000 0.898 114 Q HN 0.368 nan 8.270 nan 0.000 0.426 115 L N -0.249 120.878 121.223 -0.159 0.000 2.093 115 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 115 L C 2.423 179.256 176.870 -0.062 0.000 1.085 115 L CA 0.877 55.612 54.840 -0.176 0.000 0.755 115 L CB -0.266 41.660 42.059 -0.222 0.000 0.904 115 L HN 0.341 nan 8.230 nan 0.000 0.435 116 M N -1.117 118.449 119.600 -0.056 0.000 2.132 116 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 116 M C 2.604 178.871 176.300 -0.056 0.000 1.065 116 M CA 1.858 57.138 55.300 -0.034 0.000 1.122 116 M CB -0.266 32.311 32.600 -0.038 0.000 1.365 116 M HN 0.226 nan 8.290 nan 0.000 0.411 117 S N 0.224 115.872 115.700 -0.086 0.000 2.371 117 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 117 S C 1.945 176.453 174.600 -0.152 0.000 1.029 117 S CA 1.059 59.199 58.200 -0.101 0.000 0.978 117 S CB -0.161 62.982 63.200 -0.095 0.000 0.833 117 S HN 0.455 nan 8.310 nan 0.000 0.466 118 M N -0.493 118.973 119.600 -0.224 0.000 2.117 118 M HA -0.057 4.423 4.480 -0.000 0.000 0.262 118 M C 0.614 176.543 176.300 -0.617 0.000 1.065 118 M CA 1.668 56.708 55.300 -0.433 0.000 1.114 118 M CB -0.052 32.225 32.600 -0.537 0.000 1.361 118 M HN 0.522 nan 8.290 nan 0.000 0.408 119 Y N -0.747 119.476 120.300 -0.128 0.000 2.584 119 Y HA 0.252 4.802 4.550 -0.000 0.000 0.254 119 Y C 0.495 176.342 175.900 -0.088 0.000 1.177 119 Y CA -0.470 57.567 58.100 -0.104 0.000 1.216 119 Y CB -0.071 38.316 38.460 -0.122 0.000 1.172 119 Y HN 0.368 nan 8.280 nan 0.000 0.529 120 N N 1.460 120.150 118.700 -0.017 0.000 2.725 120 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 120 N C -1.078 174.426 175.510 -0.010 0.000 1.031 120 N CA 0.384 53.421 53.050 -0.022 0.000 0.720 120 N CB -1.298 37.174 38.487 -0.025 0.000 0.930 120 N HN 0.439 nan 8.380 nan 0.000 0.543 121 I N 1.217 121.787 120.570 -0.001 0.000 2.315 121 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 121 I C -1.615 174.500 176.117 -0.003 0.000 1.006 121 I CA -1.865 59.431 61.300 -0.008 0.000 1.265 121 I CB 1.272 39.278 38.000 0.010 0.000 1.387 121 I HN 0.077 nan 8.210 nan 0.000 0.475 122 P HA 0.060 nan 4.420 nan 0.000 0.274 122 P C 0.791 178.107 177.300 0.027 0.000 1.237 122 P CA -0.303 62.801 63.100 0.006 0.000 0.793 122 P CB 1.509 33.214 31.700 0.009 0.000 0.977 123 I N 1.660 122.236 120.570 0.009 0.000 2.335 123 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 123 I C 1.980 178.126 176.117 0.047 0.000 1.129 123 I CA 1.603 62.906 61.300 0.006 0.000 1.402 123 I CB -0.672 37.309 38.000 -0.031 0.000 1.069 123 I HN 0.410 nan 8.210 nan 0.000 0.424 124 E N -0.658 119.578 120.200 0.060 0.000 2.482 124 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 124 E C 0.675 177.365 176.600 0.150 0.000 1.047 124 E CA 0.598 57.052 56.400 0.090 0.000 0.869 124 E CB -0.633 29.110 29.700 0.073 0.000 0.836 124 E HN 0.479 nan 8.360 nan 0.000 0.520 125 N N 0.723 119.529 118.700 0.176 0.000 2.251 125 N HA 0.108 4.848 4.740 -0.000 0.000 0.217 125 N C -0.846 174.866 175.510 0.336 0.000 1.124 125 N CA -0.015 53.229 53.050 0.324 0.000 0.843 125 N CB 1.069 39.704 38.487 0.246 0.000 1.024 125 N HN -0.047 nan 8.380 nan 0.000 0.501 126 V N 2.310 122.373 119.914 0.249 0.000 2.364 126 V HA 0.394 4.514 4.120 -0.000 0.000 0.272 126 V C 0.254 176.578 176.094 0.383 0.000 1.036 126 V CA -0.487 61.985 62.300 0.288 0.000 0.880 126 V CB 0.851 32.790 31.823 0.194 0.000 0.991 126 V HN 0.065 nan 8.190 nan 0.000 0.460 127 R N 2.316 123.020 120.500 0.341 0.000 2.912 127 R HA 0.659 4.999 4.340 -0.000 0.000 0.262 127 R C -0.112 176.149 176.300 -0.064 0.000 1.057 127 R CA -0.694 55.467 56.100 0.101 0.000 0.981 127 R CB 1.881 32.003 30.300 -0.296 0.000 1.201 127 R HN 0.710 nan 8.270 nan 0.000 0.484 128 T N -3.210 111.029 114.554 -0.526 0.000 2.918 128 T HA 0.151 4.501 4.350 -0.000 0.000 0.283 128 T C 1.228 175.724 174.700 -0.341 0.000 1.001 128 T CA -0.544 61.174 62.100 -0.637 0.000 1.041 128 T CB 1.276 69.583 68.868 -0.935 0.000 1.028 128 T HN 0.740 nan 8.240 nan 0.000 0.511 129 H N 0.376 119.231 119.070 -0.359 0.000 2.353 129 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 129 H C 2.239 177.520 175.328 -0.079 0.000 1.090 129 H CA 1.651 57.623 56.048 -0.127 0.000 1.327 129 H CB 0.143 29.862 29.762 -0.070 0.000 1.383 129 H HN 0.826 nan 8.280 nan 0.000 0.508 130 Q N 0.800 120.505 119.800 -0.159 0.000 2.135 130 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 130 Q C 2.429 178.318 176.000 -0.184 0.000 0.981 130 Q CA 2.068 57.746 55.803 -0.209 0.000 0.856 130 Q CB -0.092 28.480 28.738 -0.276 0.000 0.902 130 Q HN 0.591 nan 8.270 nan 0.000 0.425 131 S N -1.267 114.233 115.700 -0.334 0.000 2.442 131 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 131 S C 1.323 175.726 174.600 -0.327 0.000 1.007 131 S CA 0.897 58.845 58.200 -0.420 0.000 0.965 131 S CB -0.657 62.150 63.200 -0.655 0.000 0.773 131 S HN 0.606 nan 8.310 nan 0.000 0.504 132 W N 1.854 123.135 121.300 -0.031 0.000 2.526 132 W HA 0.165 4.825 4.660 -0.000 0.000 0.294 132 W C 2.823 179.363 176.519 0.035 0.000 1.181 132 W CA 0.415 57.761 57.345 0.000 0.000 1.373 132 W CB -0.077 29.406 29.460 0.038 0.000 1.112 132 W HN 0.499 nan 8.180 nan 0.000 0.545 133 S N -1.671 114.216 115.700 0.312 0.000 2.632 133 S HA 0.449 4.919 4.470 -0.000 0.000 0.237 133 S C 1.391 176.037 174.600 0.076 0.000 1.037 133 S CA 0.430 58.748 58.200 0.196 0.000 1.009 133 S CB 0.559 63.916 63.200 0.263 0.000 0.974 133 S HN 0.439 nan 8.310 nan 0.000 0.544 134 G N 1.769 110.579 108.800 0.016 0.000 2.195 134 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 134 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 134 G C -0.015 174.847 174.900 -0.062 0.000 0.984 134 G CA 0.223 45.307 45.100 -0.027 0.000 0.633 134 G HN 0.747 nan 8.290 nan 0.000 0.525 135 K N -0.034 120.284 120.400 -0.138 0.000 2.355 135 K HA 0.322 4.642 4.320 -0.000 0.000 0.270 135 K C -0.064 176.431 176.600 -0.175 0.000 1.003 135 K CA -0.707 55.461 56.287 -0.198 0.000 0.957 135 K CB 0.163 32.421 32.500 -0.403 0.000 0.939 135 K HN 0.123 nan 8.250 nan 0.000 0.482 136 Y N 5.286 125.462 120.300 -0.208 0.000 2.603 136 Y HA 0.162 4.712 4.550 -0.000 0.000 0.341 136 Y C -0.623 175.198 175.900 -0.132 0.000 1.272 136 Y CA -0.233 57.771 58.100 -0.160 0.000 1.891 136 Y CB -0.073 38.313 38.460 -0.123 0.000 1.910 136 Y HN 0.503 nan 8.280 nan 0.000 0.432 137 C N 7.661 126.792 119.300 -0.281 0.000 2.686 137 C HA 0.562 5.022 4.460 -0.000 0.000 0.318 137 C C -2.813 172.037 174.990 -0.233 0.000 1.160 137 C CA -2.300 56.618 59.018 -0.166 0.000 1.396 137 C CB 1.625 29.367 27.740 0.004 0.000 1.924 137 C HN 0.613 nan 8.230 nan 0.000 0.471 138 P HA 0.174 nan 4.420 nan 0.000 0.274 138 P C 0.494 177.618 177.300 -0.294 0.000 1.291 138 P CA 0.608 63.624 63.100 -0.140 0.000 0.815 138 P CB 0.094 31.736 31.700 -0.097 0.000 0.897 139 H N 4.619 123.536 119.070 -0.255 0.000 2.265 139 H HA -0.227 4.329 4.556 -0.000 0.000 0.293 139 H C 2.023 177.245 175.328 -0.176 0.000 1.089 139 H CA 1.751 57.619 56.048 -0.299 0.000 1.244 139 H CB -0.525 29.222 29.762 -0.026 0.000 1.355 139 H HN 0.271 nan 8.280 nan 0.000 0.485 140 R N 0.288 120.135 120.500 -1.089 0.000 2.081 140 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 140 R C 2.382 178.524 176.300 -0.263 0.000 1.131 140 R CA 1.857 57.587 56.100 -0.616 0.000 0.960 140 R CB -0.122 29.650 30.300 -0.880 0.000 0.856 140 R HN 0.443 nan 8.270 nan 0.000 0.436 141 M N 0.318 119.794 119.600 -0.208 0.000 2.159 141 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 141 M C 2.139 178.423 176.300 -0.027 0.000 1.063 141 M CA 1.512 56.805 55.300 -0.011 0.000 1.110 141 M CB -0.168 32.460 32.600 0.046 0.000 1.374 141 M HN 0.219 nan 8.290 nan 0.000 0.411 142 L N -0.363 120.751 121.223 -0.181 0.000 2.023 142 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 142 L C 2.868 179.712 176.870 -0.043 0.000 1.073 142 L CA 1.135 55.848 54.840 -0.212 0.000 0.745 142 L CB -0.890 40.800 42.059 -0.616 0.000 0.900 142 L HN 0.261 nan 8.230 nan 0.000 0.435 143 A N -0.257 122.570 122.820 0.012 0.000 1.933 143 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 143 A C 2.030 179.670 177.584 0.093 0.000 1.175 143 A CA 1.626 53.748 52.037 0.143 0.000 0.628 143 A CB -0.384 18.732 19.000 0.193 0.000 0.814 143 A HN 0.470 nan 8.150 nan 0.000 0.444 144 E N -1.383 118.859 120.200 0.070 0.000 2.479 144 E HA 0.274 4.624 4.350 -0.000 0.000 0.193 144 E C 0.845 177.501 176.600 0.094 0.000 1.049 144 E CA 0.155 56.610 56.400 0.093 0.000 0.870 144 E CB -0.062 29.717 29.700 0.130 0.000 0.944 144 E HN 0.683 nan 8.360 nan 0.000 0.492 145 G N 2.312 111.164 108.800 0.088 0.000 2.338 145 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.296 145 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.296 145 G C 0.579 175.557 174.900 0.130 0.000 1.040 145 G CA 0.503 45.664 45.100 0.102 0.000 1.004 145 G HN 0.289 nan 8.290 nan 0.000 0.509 146 R N -1.231 119.365 120.500 0.161 0.000 2.312 146 R HA 0.137 4.477 4.340 -0.000 0.000 0.205 146 R C 2.051 178.486 176.300 0.225 0.000 0.904 146 R CA 0.043 56.251 56.100 0.180 0.000 1.052 146 R CB 0.020 30.443 30.300 0.206 0.000 1.014 146 R HN 0.655 nan 8.270 nan 0.000 0.503 147 W N 1.765 123.095 121.300 0.051 0.000 2.317 147 W HA -0.195 4.465 4.660 -0.000 0.000 0.318 147 W C 1.623 178.221 176.519 0.131 0.000 1.227 147 W CA 2.096 59.485 57.345 0.073 0.000 1.269 147 W CB -0.358 29.105 29.460 0.004 0.000 1.155 147 W HN 0.191 nan 8.180 nan 0.000 0.484 148 G N 0.400 109.263 108.800 0.105 0.000 2.476 148 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 148 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 148 G C 1.654 176.508 174.900 -0.077 0.000 1.164 148 G CA 2.005 47.094 45.100 -0.017 0.000 0.768 148 G HN 0.425 nan 8.290 nan 0.000 0.560 149 A N 0.057 122.873 122.820 -0.007 0.000 1.969 149 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 149 A C 2.150 179.707 177.584 -0.045 0.000 1.169 149 A CA 1.478 53.505 52.037 -0.017 0.000 0.635 149 A CB -0.481 18.536 19.000 0.028 0.000 0.810 149 A HN 0.403 nan 8.150 nan 0.000 0.445 150 F N 0.947 120.780 119.950 -0.194 0.000 2.102 150 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 150 F C 1.967 177.564 175.800 -0.340 0.000 1.105 150 F CA 1.533 59.386 58.000 -0.245 0.000 1.239 150 F CB -0.115 38.715 39.000 -0.283 0.000 0.991 150 F HN 0.138 nan 8.300 nan 0.000 0.474 151 I N 1.237 121.541 120.570 -0.443 0.000 2.163 151 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 151 I C 2.518 178.436 176.117 -0.332 0.000 1.085 151 I CA 2.051 63.064 61.300 -0.479 0.000 1.347 151 I CB -1.736 35.991 38.000 -0.455 0.000 1.044 151 I HN 0.416 nan 8.210 nan 0.000 0.408 152 Q N 0.953 120.612 119.800 -0.234 0.000 2.124 152 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 152 Q C 2.015 177.901 176.000 -0.190 0.000 0.977 152 Q CA 1.397 57.099 55.803 -0.169 0.000 0.850 152 Q CB -0.442 28.230 28.738 -0.111 0.000 0.901 152 Q HN 0.412 nan 8.270 nan 0.000 0.429 153 K N 0.667 120.926 120.400 -0.235 0.000 2.026 153 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 153 K C 2.204 178.640 176.600 -0.274 0.000 1.048 153 K CA 1.559 57.708 56.287 -0.229 0.000 0.929 153 K CB -0.221 32.139 32.500 -0.232 0.000 0.713 153 K HN 0.089 nan 8.250 nan 0.000 0.439 154 V N 2.147 121.815 119.914 -0.410 0.000 2.287 154 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 154 V C 2.474 178.434 176.094 -0.224 0.000 1.053 154 V CA 1.831 63.914 62.300 -0.363 0.000 1.027 154 V CB -0.469 31.075 31.823 -0.465 0.000 0.646 154 V HN 0.365 nan 8.190 nan 0.000 0.447 155 K N 0.409 120.687 120.400 -0.204 0.000 1.985 155 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 155 K C 1.665 178.200 176.600 -0.107 0.000 1.047 155 K CA 2.100 58.306 56.287 -0.135 0.000 0.932 155 K CB -0.093 32.334 32.500 -0.120 0.000 0.716 155 K HN 0.580 nan 8.250 nan 0.000 0.439 156 S N -0.666 114.970 115.700 -0.107 0.000 2.730 156 S HA 0.256 4.726 4.470 -0.000 0.000 0.244 156 S C 0.229 174.780 174.600 -0.081 0.000 1.022 156 S CA -0.439 57.712 58.200 -0.082 0.000 1.014 156 S CB 1.333 64.493 63.200 -0.066 0.000 0.963 156 S HN 0.381 nan 8.310 nan 0.000 0.540 157 G N 2.030 110.770 108.800 -0.100 0.000 2.432 157 G HA2 0.367 4.327 3.960 -0.000 0.000 0.257 157 G HA3 0.367 4.327 3.960 -0.000 0.000 0.257 157 G C -0.265 174.591 174.900 -0.074 0.000 1.238 157 G CA -0.516 44.531 45.100 -0.088 0.000 0.838 157 G HN 0.274 nan 8.290 nan 0.000 0.547 158 N N 0.954 119.619 118.700 -0.058 0.000 3.234 158 N HA 0.314 5.054 4.740 -0.000 0.000 0.272 158 N C -0.033 175.451 175.510 -0.044 0.000 1.254 158 N CA -0.468 52.553 53.050 -0.048 0.000 1.087 158 N CB 0.552 39.016 38.487 -0.038 0.000 1.356 158 N HN 0.449 nan 8.380 nan 0.000 0.511 159 V N 0.000 119.883 119.914 -0.051 0.000 2.409 159 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 159 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 159 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556