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 2nys_1_A DATA FIRST_RESID 3 DATA SEQUENCE QDHIRYDILA QDALRGVIRK VLGEVAATGR LPGDHHFFIT FLTGAPGVRI DATA SEQUENCE SQHLKSKYAE QXTIVIQHQF WDXKVTETGF EIGLSFSDTP EKLVIPYNAI DATA SEQUENCE RGFYDPSVNF ELEFDVP 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.027 176.000 0.045 0.000 1.003 3 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 3 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 4 D N 0.564 120.948 120.400 -0.027 0.000 2.274 4 D HA 0.363 5.003 4.640 0.001 0.000 0.239 4 D C 0.296 176.545 176.300 -0.086 0.000 1.104 4 D CA -0.156 53.849 54.000 0.008 0.000 0.840 4 D CB 0.776 41.575 40.800 -0.002 0.000 1.100 4 D HN 0.735 nan 8.370 nan 0.000 0.477 5 H N 3.032 122.066 119.070 -0.061 0.000 2.750 5 H HA 0.166 4.722 4.556 0.001 0.000 0.263 5 H C 1.336 176.594 175.328 -0.115 0.000 0.964 5 H CA 0.160 56.167 56.048 -0.068 0.000 1.205 5 H CB 1.624 31.356 29.762 -0.050 0.000 1.454 5 H HN 0.393 nan 8.280 nan 0.000 0.503 6 I N 0.281 120.806 120.570 -0.074 0.000 2.927 6 I HA -0.017 4.154 4.170 0.001 0.000 0.268 6 I C 0.096 176.029 176.117 -0.307 0.000 1.153 6 I CA 0.054 61.195 61.300 -0.265 0.000 1.459 6 I CB 0.434 38.100 38.000 -0.557 0.000 1.149 6 I HN -0.078 nan 8.210 nan 0.000 0.443 7 R N 0.879 121.226 120.500 -0.255 0.000 2.717 7 R HA -0.218 4.122 4.340 0.001 0.000 0.298 7 R C -0.140 176.068 176.300 -0.153 0.000 0.971 7 R CA 0.320 56.338 56.100 -0.137 0.000 0.773 7 R CB -2.538 27.717 30.300 -0.075 0.000 2.073 7 R HN 0.371 nan 8.270 nan 0.000 0.494 8 Y N 1.167 121.480 120.300 0.022 0.000 2.200 8 Y HA -0.208 4.343 4.550 0.001 0.000 0.290 8 Y C 2.361 178.274 175.900 0.022 0.000 1.137 8 Y CA 1.893 60.005 58.100 0.020 0.000 1.163 8 Y CB -0.064 38.407 38.460 0.018 0.000 0.988 8 Y HN 0.556 nan 8.280 nan 0.000 0.518 9 D N 0.335 120.838 120.400 0.173 0.000 2.116 9 D HA -0.231 4.410 4.640 0.001 0.000 0.193 9 D C 1.893 178.246 176.300 0.090 0.000 0.998 9 D CA 1.715 55.783 54.000 0.114 0.000 0.836 9 D CB -0.790 40.062 40.800 0.087 0.000 0.951 9 D HN 0.278 nan 8.370 nan 0.000 0.449 10 I N 0.561 121.167 120.570 0.059 0.000 2.361 10 I HA -0.151 4.019 4.170 0.001 0.000 0.251 10 I C 2.656 178.797 176.117 0.040 0.000 1.133 10 I CA 0.621 61.946 61.300 0.042 0.000 1.413 10 I CB -0.346 37.662 38.000 0.013 0.000 1.073 10 I HN 0.040 nan 8.210 nan 0.000 0.424 11 L N -0.491 120.759 121.223 0.044 0.000 2.109 11 L HA -0.116 4.225 4.340 0.001 0.000 0.207 11 L C 2.618 179.529 176.870 0.068 0.000 1.086 11 L CA 1.149 56.017 54.840 0.046 0.000 0.760 11 L CB -0.637 41.451 42.059 0.048 0.000 0.910 11 L HN 0.224 nan 8.230 nan 0.000 0.437 12 A N -0.731 122.148 122.820 0.098 0.000 1.930 12 A HA -0.200 4.120 4.320 0.001 0.000 0.217 12 A C 2.206 179.856 177.584 0.110 0.000 1.175 12 A CA 1.155 53.249 52.037 0.096 0.000 0.627 12 A CB -0.338 18.721 19.000 0.098 0.000 0.815 12 A HN 0.409 nan 8.150 nan 0.000 0.443 13 Q N -0.688 119.190 119.800 0.130 0.000 2.084 13 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 13 Q C 1.698 177.756 176.000 0.097 0.000 0.978 13 Q CA 1.629 57.555 55.803 0.205 0.000 0.844 13 Q CB -0.282 28.578 28.738 0.202 0.000 0.898 13 Q HN 0.698 nan 8.270 nan 0.000 0.426 14 D N 0.197 120.610 120.400 0.022 0.000 2.183 14 D HA -0.067 4.573 4.640 0.001 0.000 0.203 14 D C 1.695 177.965 176.300 -0.051 0.000 0.969 14 D CA 1.125 55.095 54.000 -0.049 0.000 0.842 14 D CB 0.101 40.878 40.800 -0.038 0.000 0.957 14 D HN 0.175 nan 8.370 nan 0.000 0.484 15 A N 0.566 123.384 122.820 -0.003 0.000 1.858 15 A HA -0.089 4.231 4.320 0.001 0.000 0.216 15 A C 2.554 180.133 177.584 -0.007 0.000 1.190 15 A CA 1.069 53.100 52.037 -0.009 0.000 0.617 15 A CB -0.891 18.119 19.000 0.017 0.000 0.827 15 A HN 0.341 nan 8.150 nan 0.000 0.443 16 L N -1.318 119.945 121.223 0.067 0.000 2.083 16 L HA -0.161 4.179 4.340 0.001 0.000 0.209 16 L C 2.756 179.670 176.870 0.074 0.000 1.083 16 L CA 1.608 56.518 54.840 0.118 0.000 0.752 16 L CB -0.377 41.820 42.059 0.230 0.000 0.899 16 L HN 0.403 nan 8.230 nan 0.000 0.433 17 R N 0.473 120.957 120.500 -0.027 0.000 2.159 17 R HA -0.132 4.208 4.340 0.001 0.000 0.237 17 R C 2.115 178.218 176.300 -0.328 0.000 1.131 17 R CA 1.377 57.290 56.100 -0.311 0.000 0.982 17 R CB -0.544 29.479 30.300 -0.462 0.000 0.868 17 R HN 0.337 nan 8.270 nan 0.000 0.453 18 G N -1.032 107.628 108.800 -0.234 0.000 2.484 18 G HA2 -0.127 3.833 3.960 0.001 0.000 0.218 18 G HA3 -0.127 3.833 3.960 0.001 0.000 0.218 18 G C 1.257 176.009 174.900 -0.246 0.000 1.130 18 G CA 0.639 45.587 45.100 -0.255 0.000 0.784 18 G HN 0.226 nan 8.290 nan 0.000 0.543 19 V N 1.716 121.510 119.914 -0.200 0.000 2.323 19 V HA -0.100 4.020 4.120 0.001 0.000 0.244 19 V C 2.723 178.616 176.094 -0.335 0.000 1.041 19 V CA 0.948 63.121 62.300 -0.211 0.000 1.025 19 V CB -0.264 31.483 31.823 -0.127 0.000 0.656 19 V HN 0.276 nan 8.190 nan 0.000 0.451 20 I N 0.351 120.669 120.570 -0.421 0.000 2.423 20 I HA -0.213 3.958 4.170 0.001 0.000 0.254 20 I C 2.542 178.390 176.117 -0.449 0.000 1.151 20 I CA 1.604 62.559 61.300 -0.574 0.000 1.421 20 I CB -1.371 36.348 38.000 -0.469 0.000 1.079 20 I HN 0.383 nan 8.210 nan 0.000 0.431 21 R N 1.467 121.676 120.500 -0.485 0.000 2.062 21 R HA -0.137 4.204 4.340 0.001 0.000 0.229 21 R C 2.272 178.430 176.300 -0.237 0.000 1.128 21 R CA 1.383 57.215 56.100 -0.446 0.000 0.960 21 R CB -0.338 29.625 30.300 -0.562 0.000 0.855 21 R HN 0.493 nan 8.270 nan 0.000 0.432 22 K N 0.439 120.704 120.400 -0.226 0.000 2.167 22 K HA 0.020 4.340 4.320 0.001 0.000 0.203 22 K C 1.886 178.394 176.600 -0.153 0.000 1.052 22 K CA 0.981 57.175 56.287 -0.155 0.000 0.956 22 K CB -0.142 32.276 32.500 -0.136 0.000 0.735 22 K HN -0.086 nan 8.250 nan 0.000 0.451 23 V N 2.312 122.093 119.914 -0.221 0.000 2.244 23 V HA -0.190 3.930 4.120 0.001 0.000 0.244 23 V C 2.403 178.391 176.094 -0.177 0.000 1.042 23 V CA 1.492 63.661 62.300 -0.219 0.000 1.006 23 V CB -0.394 31.221 31.823 -0.346 0.000 0.641 23 V HN 0.306 nan 8.190 nan 0.000 0.446 24 L N 0.312 121.382 121.223 -0.256 0.000 2.127 24 L HA -0.121 4.219 4.340 0.001 0.000 0.211 24 L C 2.558 179.381 176.870 -0.078 0.000 1.089 24 L CA 1.719 56.443 54.840 -0.193 0.000 0.757 24 L CB -1.163 40.702 42.059 -0.323 0.000 0.899 24 L HN 0.515 nan 8.230 nan 0.000 0.434 25 G N -0.467 108.296 108.800 -0.062 0.000 2.422 25 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 25 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 25 G C 1.642 176.543 174.900 0.002 0.000 1.140 25 G CA 0.991 46.086 45.100 -0.009 0.000 0.775 25 G HN 0.483 nan 8.290 nan 0.000 0.545 26 E N 0.336 120.528 120.200 -0.014 0.000 2.106 26 E HA 0.059 4.410 4.350 0.001 0.000 0.192 26 E C 2.547 179.172 176.600 0.042 0.000 0.984 26 E CA 1.182 57.586 56.400 0.006 0.000 0.806 26 E CB -0.604 29.088 29.700 -0.012 0.000 0.750 26 E HN 0.287 nan 8.360 nan 0.000 0.458 27 V N 0.886 120.836 119.914 0.059 0.000 2.379 27 V HA -0.070 4.051 4.120 0.001 0.000 0.245 27 V C 2.972 179.134 176.094 0.113 0.000 1.044 27 V CA 1.605 63.965 62.300 0.099 0.000 1.036 27 V CB -0.634 31.259 31.823 0.116 0.000 0.664 27 V HN 0.650 nan 8.190 nan 0.000 0.453 28 A N 0.060 122.930 122.820 0.084 0.000 1.978 28 A HA -0.137 4.183 4.320 0.001 0.000 0.220 28 A C 2.386 180.033 177.584 0.104 0.000 1.170 28 A CA 2.093 54.195 52.037 0.108 0.000 0.636 28 A CB -0.670 18.380 19.000 0.084 0.000 0.810 28 A HN 0.562 nan 8.150 nan 0.000 0.448 29 A N -0.203 122.664 122.820 0.078 0.000 1.828 29 A HA -0.115 4.205 4.320 0.001 0.000 0.215 29 A C 2.549 180.179 177.584 0.076 0.000 1.203 29 A CA 2.985 55.061 52.037 0.066 0.000 0.614 29 A CB -1.580 17.448 19.000 0.046 0.000 0.844 29 A HN 0.810 nan 8.150 nan 0.000 0.445 30 T N -3.727 110.874 114.554 0.080 0.000 2.614 30 T HA 0.286 4.636 4.350 0.001 0.000 0.263 30 T C 1.560 176.323 174.700 0.106 0.000 1.055 30 T CA 2.276 64.425 62.100 0.082 0.000 1.162 30 T CB -0.673 68.243 68.868 0.080 0.000 0.863 30 T HN 1.949 nan 8.240 nan 0.000 0.414 31 G N 1.508 110.404 108.800 0.159 0.000 2.198 31 G HA2 -0.060 3.901 3.960 0.001 0.000 0.156 31 G HA3 -0.060 3.901 3.960 0.001 0.000 0.156 31 G C 0.086 175.145 174.900 0.265 0.000 1.012 31 G CA -0.075 45.153 45.100 0.213 0.000 0.692 31 G HN 0.997 nan 8.290 nan 0.000 0.492 32 R N -0.241 120.408 120.500 0.249 0.000 2.651 32 R HA 0.781 5.121 4.340 0.001 0.000 0.278 32 R C -0.672 175.753 176.300 0.209 0.000 1.010 32 R CA -1.177 55.071 56.100 0.247 0.000 0.896 32 R CB 1.368 31.740 30.300 0.121 0.000 1.211 32 R HN -0.020 nan 8.270 nan 0.000 0.456 33 L N 3.259 124.600 121.223 0.196 0.000 2.426 33 L HA 0.358 4.699 4.340 0.001 0.000 0.271 33 L C -1.678 175.253 176.870 0.102 0.000 1.169 33 L CA -1.923 52.962 54.840 0.076 0.000 0.836 33 L CB -0.111 41.916 42.059 -0.053 0.000 1.112 33 L HN 0.682 nan 8.230 nan 0.000 0.465 34 P HA 0.304 nan 4.420 nan 0.000 0.284 34 P C 0.396 177.826 177.300 0.217 0.000 1.253 34 P CA 0.103 63.290 63.100 0.144 0.000 0.800 34 P CB 1.476 33.246 31.700 0.117 0.000 0.961 35 G N 3.794 112.678 108.800 0.141 0.000 2.634 35 G HA2 -0.290 3.671 3.960 0.001 0.000 0.309 35 G HA3 -0.290 3.671 3.960 0.001 0.000 0.309 35 G C 0.329 175.262 174.900 0.055 0.000 1.265 35 G CA 0.518 45.676 45.100 0.096 0.000 0.998 35 G HN 0.565 nan 8.290 nan 0.000 0.551 36 D N 1.188 121.571 120.400 -0.028 0.000 2.342 36 D HA 0.166 4.807 4.640 0.001 0.000 0.221 36 D C 0.546 176.847 176.300 0.002 0.000 1.101 36 D CA 0.158 54.145 54.000 -0.022 0.000 0.837 36 D CB -0.092 40.683 40.800 -0.041 0.000 0.938 36 D HN 0.502 nan 8.370 nan 0.000 0.508 37 H N 1.329 120.425 119.070 0.043 0.000 2.848 37 H HA 0.093 4.649 4.556 0.000 0.000 0.341 37 H C 0.597 175.809 175.328 -0.194 0.000 1.060 37 H CA 0.593 56.614 56.048 -0.045 0.000 1.444 37 H CB 0.384 30.147 29.762 0.002 0.000 1.446 37 H HN 0.161 nan 8.280 nan 0.000 0.583 38 H N 1.176 120.060 119.070 -0.310 0.000 3.079 38 H HA 0.259 4.816 4.556 0.000 0.000 0.356 38 H C -1.761 173.288 175.328 -0.466 0.000 1.221 38 H CA -1.092 54.587 56.048 -0.616 0.000 1.185 38 H CB 0.376 29.913 29.762 -0.375 0.000 1.882 38 H HN 0.335 nan 8.280 nan 0.000 0.543 39 F N 0.991 120.817 119.950 -0.206 0.000 2.495 39 F HA 0.490 5.017 4.527 0.001 0.000 0.327 39 F C -0.582 175.044 175.800 -0.290 0.000 1.103 39 F CA -1.246 56.520 58.000 -0.389 0.000 0.949 39 F CB 1.113 39.776 39.000 -0.561 0.000 1.142 39 F HN 0.275 nan 8.300 nan 0.000 0.457 40 F N 3.656 123.497 119.950 -0.182 0.000 2.334 40 F HA 0.520 5.047 4.527 0.000 0.000 0.367 40 F C -0.041 175.742 175.800 -0.029 0.000 1.115 40 F CA -0.819 57.168 58.000 -0.021 0.000 1.116 40 F CB 0.809 39.859 39.000 0.084 0.000 1.230 40 F HN 0.232 nan 8.300 nan 0.000 0.484 41 I N 3.566 124.230 120.570 0.157 0.000 2.355 41 I HA 0.292 4.462 4.170 0.001 0.000 0.288 41 I C -0.361 175.953 176.117 0.329 0.000 0.999 41 I CA -0.364 61.084 61.300 0.246 0.000 1.163 41 I CB 1.515 39.678 38.000 0.272 0.000 1.316 41 I HN 0.409 nan 8.210 nan 0.000 0.454 42 T N 6.816 121.574 114.554 0.340 0.000 2.771 42 T HA 0.614 4.965 4.350 0.001 0.000 0.281 42 T C -0.457 174.481 174.700 0.398 0.000 0.982 42 T CA -0.370 61.921 62.100 0.318 0.000 0.978 42 T CB 0.710 69.703 68.868 0.209 0.000 0.930 42 T HN 0.405 nan 8.240 nan 0.000 0.447 43 F N 0.963 120.958 119.950 0.075 0.000 2.706 43 F HA 0.766 5.293 4.527 0.001 0.000 0.328 43 F C -1.765 174.048 175.800 0.021 0.000 1.123 43 F CA -2.193 55.844 58.000 0.061 0.000 0.978 43 F CB 0.794 39.821 39.000 0.045 0.000 1.404 43 F HN 0.271 nan 8.300 nan 0.000 0.497 44 L N 1.945 123.148 121.223 -0.034 0.000 2.261 44 L HA 0.278 4.618 4.340 0.001 0.000 0.289 44 L C 1.091 177.826 176.870 -0.224 0.000 1.059 44 L CA -0.250 54.499 54.840 -0.151 0.000 0.816 44 L CB 1.471 43.527 42.059 -0.005 0.000 1.191 44 L HN 0.992 nan 8.230 nan 0.000 0.431 45 T N -1.636 112.671 114.554 -0.412 0.000 2.962 45 T HA -0.087 4.263 4.350 0.001 0.000 0.270 45 T C 1.668 176.321 174.700 -0.080 0.000 1.088 45 T CA 0.919 62.850 62.100 -0.282 0.000 1.127 45 T CB -0.025 68.668 68.868 -0.291 0.000 0.883 45 T HN 0.730 nan 8.240 nan 0.000 0.493 46 G N 1.431 110.190 108.800 -0.068 0.000 2.459 46 G HA2 0.422 4.383 3.960 0.001 0.000 0.213 46 G HA3 0.422 4.383 3.960 0.001 0.000 0.213 46 G C 0.801 175.700 174.900 -0.002 0.000 1.155 46 G CA 0.058 45.142 45.100 -0.028 0.000 0.811 46 G HN 0.836 nan 8.290 nan 0.000 0.534 47 A N 1.543 124.371 122.820 0.013 0.000 2.583 47 A HA 0.396 4.716 4.320 0.001 0.000 0.231 47 A C -1.580 176.018 177.584 0.023 0.000 1.065 47 A CA -0.375 51.678 52.037 0.026 0.000 0.760 47 A CB -0.153 18.878 19.000 0.051 0.000 1.001 47 A HN 0.287 nan 8.150 nan 0.000 0.509 48 P HA 0.294 nan 4.420 nan 0.000 0.271 48 P C 0.842 178.137 177.300 -0.007 0.000 1.218 48 P CA 1.124 64.225 63.100 0.002 0.000 0.780 48 P CB 1.005 32.705 31.700 -0.000 0.000 0.901 49 G N 0.992 109.781 108.800 -0.017 0.000 2.225 49 G HA2 -0.216 3.744 3.960 0.001 0.000 0.254 49 G HA3 -0.216 3.744 3.960 0.001 0.000 0.254 49 G C 0.006 174.872 174.900 -0.056 0.000 0.988 49 G CA 0.000 45.077 45.100 -0.039 0.000 0.625 49 G HN 0.546 nan 8.290 nan 0.000 0.527 50 V N 1.194 121.094 119.914 -0.023 0.000 2.508 50 V HA 0.585 4.706 4.120 0.001 0.000 0.281 50 V C 0.667 176.753 176.094 -0.014 0.000 1.041 50 V CA 0.071 62.366 62.300 -0.008 0.000 1.016 50 V CB 1.295 33.181 31.823 0.103 0.000 0.984 50 V HN 0.316 nan 8.190 nan 0.000 0.478 51 R N 5.314 125.785 120.500 -0.049 0.000 2.352 51 R HA 0.612 4.952 4.340 0.001 0.000 0.304 51 R C -0.618 175.670 176.300 -0.020 0.000 1.104 51 R CA -0.233 55.847 56.100 -0.034 0.000 0.991 51 R CB 0.868 31.137 30.300 -0.052 0.000 1.140 51 R HN 0.818 nan 8.270 nan 0.000 0.540 52 I N -1.329 119.249 120.570 0.013 0.000 2.934 52 I HA 0.684 4.854 4.170 0.001 0.000 0.306 52 I C 0.052 176.188 176.117 0.031 0.000 1.110 52 I CA -1.047 60.267 61.300 0.023 0.000 1.019 52 I CB 2.515 40.536 38.000 0.035 0.000 1.227 52 I HN 0.440 nan 8.210 nan 0.000 0.434 53 S N 2.566 118.297 115.700 0.051 0.000 2.593 53 S HA 0.290 4.760 4.470 0.001 0.000 0.269 53 S C 1.197 175.837 174.600 0.066 0.000 1.334 53 S CA 0.360 58.606 58.200 0.077 0.000 1.015 53 S CB 1.395 64.677 63.200 0.136 0.000 0.912 53 S HN 1.011 nan 8.310 nan 0.000 0.541 54 Q N 0.574 120.420 119.800 0.078 0.000 2.181 54 Q HA -0.152 4.188 4.340 0.001 0.000 0.205 54 Q C 2.052 178.109 176.000 0.094 0.000 0.980 54 Q CA 2.541 58.383 55.803 0.066 0.000 0.862 54 Q CB -1.734 27.041 28.738 0.062 0.000 0.905 54 Q HN 1.066 nan 8.270 nan 0.000 0.429 55 H N 0.406 119.496 119.070 0.033 0.000 2.265 55 H HA -0.044 4.512 4.556 0.001 0.000 0.295 55 H C 1.873 177.221 175.328 0.034 0.000 1.084 55 H CA 2.180 58.251 56.048 0.037 0.000 1.261 55 H CB -0.378 29.423 29.762 0.064 0.000 1.360 55 H HN 0.447 nan 8.280 nan 0.000 0.487 56 L N -0.321 120.762 121.223 -0.234 0.000 2.109 56 L HA -0.085 4.256 4.340 0.001 0.000 0.207 56 L C 2.636 179.476 176.870 -0.050 0.000 1.086 56 L CA 1.031 55.719 54.840 -0.253 0.000 0.760 56 L CB -0.391 41.505 42.059 -0.272 0.000 0.910 56 L HN 0.183 nan 8.230 nan 0.000 0.437 57 K N 0.056 120.434 120.400 -0.037 0.000 2.209 57 K HA -0.071 4.250 4.320 0.001 0.000 0.204 57 K C 2.080 178.666 176.600 -0.024 0.000 1.048 57 K CA 1.116 57.390 56.287 -0.020 0.000 0.940 57 K CB 0.046 32.539 32.500 -0.012 0.000 0.729 57 K HN 0.211 nan 8.250 nan 0.000 0.451 58 S N 0.162 115.842 115.700 -0.034 0.000 2.421 58 S HA 0.003 4.473 4.470 0.001 0.000 0.224 58 S C 1.803 176.339 174.600 -0.107 0.000 1.035 58 S CA 0.534 58.707 58.200 -0.045 0.000 0.953 58 S CB 0.176 63.369 63.200 -0.011 0.000 0.810 58 S HN 0.309 nan 8.310 nan 0.000 0.497 59 K N 0.241 120.535 120.400 -0.177 0.000 2.211 59 K HA -0.033 4.287 4.320 0.001 0.000 0.203 59 K C -0.772 175.442 176.600 -0.642 0.000 1.050 59 K CA 0.925 56.976 56.287 -0.393 0.000 0.945 59 K CB 0.083 32.289 32.500 -0.489 0.000 0.732 59 K HN 0.318 nan 8.250 nan 0.000 0.451 60 Y N -0.659 119.541 120.300 -0.167 0.000 2.326 60 Y HA 0.364 4.915 4.550 0.001 0.000 0.329 60 Y C 0.673 176.488 175.900 -0.141 0.000 0.973 60 Y CA -0.752 57.252 58.100 -0.161 0.000 1.162 60 Y CB 1.802 40.129 38.460 -0.221 0.000 1.147 60 Y HN -0.062 nan 8.280 nan 0.000 0.456 61 A N 2.432 125.245 122.820 -0.012 0.000 1.834 61 A HA -0.141 4.179 4.320 0.001 0.000 0.216 61 A C 1.470 179.031 177.584 -0.040 0.000 1.203 61 A CA 2.368 54.387 52.037 -0.030 0.000 0.621 61 A CB -0.151 18.829 19.000 -0.033 0.000 0.841 61 A HN 0.880 nan 8.150 nan 0.000 0.446 62 E N -2.758 117.413 120.200 -0.049 0.000 2.502 62 E HA 0.147 4.497 4.350 0.001 0.000 0.206 62 E C 0.734 177.252 176.600 -0.137 0.000 0.821 62 E CA -0.171 56.182 56.400 -0.077 0.000 1.354 62 E CB 0.492 30.163 29.700 -0.049 0.000 1.336 62 E HN 0.588 nan 8.360 nan 0.000 0.675 66 I N -0.052 120.620 120.570 0.170 0.000 2.607 66 I HA 0.966 5.136 4.170 0.001 0.000 0.305 66 I C -0.965 175.120 176.117 -0.054 0.000 0.995 66 I CA -1.154 60.229 61.300 0.138 0.000 1.148 66 I CB 1.725 39.857 38.000 0.220 0.000 1.323 66 I HN 0.329 nan 8.210 nan 0.000 0.461 67 V N 5.982 125.798 119.914 -0.164 0.000 2.444 67 V HA 0.428 4.548 4.120 0.001 0.000 0.294 67 V C -0.063 175.872 176.094 -0.265 0.000 1.022 67 V CA -0.354 61.696 62.300 -0.416 0.000 0.850 67 V CB 1.543 33.002 31.823 -0.607 0.000 0.992 67 V HN 0.552 nan 8.190 nan 0.000 0.426 68 I N 4.615 125.023 120.570 -0.269 0.000 2.306 68 I HA 0.422 4.592 4.170 0.001 0.000 0.288 68 I C 0.521 176.447 176.117 -0.318 0.000 1.036 68 I CA 0.382 61.514 61.300 -0.281 0.000 1.221 68 I CB 1.244 39.030 38.000 -0.357 0.000 1.385 68 I HN 0.794 nan 8.210 nan 0.000 0.472 69 Q N 3.190 122.869 119.800 -0.201 0.000 1.958 69 Q HA 0.089 4.430 4.340 0.001 0.000 0.154 69 Q C 0.962 176.801 176.000 -0.269 0.000 0.549 69 Q CA -0.176 55.424 55.803 -0.338 0.000 0.824 69 Q CB 0.645 29.010 28.738 -0.622 0.000 1.031 69 Q HN 0.663 nan 8.270 nan 0.000 0.312 70 H N -0.149 118.944 119.070 0.038 0.000 2.422 70 H HA 0.308 4.864 4.556 0.000 0.000 0.303 70 H C 0.199 175.545 175.328 0.030 0.000 1.033 70 H CA 0.479 56.541 56.048 0.024 0.000 1.335 70 H CB 0.569 30.316 29.762 -0.025 0.000 1.458 70 H HN 0.204 nan 8.280 nan 0.000 0.556 71 Q N 1.187 121.090 119.800 0.171 0.000 2.560 71 Q HA 0.290 4.630 4.340 0.001 0.000 0.238 71 Q C -1.301 174.804 176.000 0.175 0.000 1.079 71 Q CA -0.552 55.323 55.803 0.120 0.000 0.866 71 Q CB 0.549 29.351 28.738 0.107 0.000 1.153 71 Q HN 0.175 nan 8.270 nan 0.000 0.530 72 F N 0.073 120.069 119.950 0.077 0.000 2.588 72 F HA 0.880 5.408 4.527 0.000 0.000 0.314 72 F C -1.447 174.418 175.800 0.110 0.000 1.069 72 F CA -0.997 56.984 58.000 -0.033 0.000 0.931 72 F CB 1.380 40.323 39.000 -0.096 0.000 1.260 72 F HN 0.193 nan 8.300 nan 0.000 0.465 73 W N 1.079 122.446 121.300 0.111 0.000 3.118 73 W HA 0.628 5.288 4.660 0.000 0.000 0.328 73 W C -1.362 175.251 176.519 0.156 0.000 1.239 73 W CA -1.095 56.266 57.345 0.026 0.000 1.176 73 W CB 0.281 29.723 29.460 -0.030 0.000 1.433 73 W HN 0.807 nan 8.180 nan 0.000 0.562 77 V N 3.358 123.342 119.914 0.117 0.000 2.498 77 V HA 0.351 4.471 4.120 0.001 0.000 0.279 77 V C 0.601 176.759 176.094 0.107 0.000 1.048 77 V CA 0.071 62.458 62.300 0.145 0.000 0.967 77 V CB 1.437 33.343 31.823 0.139 0.000 0.988 77 V HN 0.879 nan 8.190 nan 0.000 0.473 78 T N 3.122 117.730 114.554 0.090 0.000 2.735 78 T HA 0.533 4.884 4.350 0.001 0.000 0.262 78 T C 1.204 175.976 174.700 0.120 0.000 0.955 78 T CA 0.620 62.757 62.100 0.061 0.000 1.022 78 T CB 1.669 70.536 68.868 -0.001 0.000 1.455 78 T HN 0.742 nan 8.240 nan 0.000 0.583 79 E N -0.412 119.838 120.200 0.084 0.000 2.086 79 E HA 0.028 4.378 4.350 0.001 0.000 0.190 79 E C 2.158 178.851 176.600 0.154 0.000 0.975 79 E CA 1.727 58.196 56.400 0.115 0.000 0.813 79 E CB -1.442 28.293 29.700 0.058 0.000 0.768 79 E HN 0.707 nan 8.360 nan 0.000 0.457 80 T N -1.798 112.784 114.554 0.047 0.000 2.812 80 T HA 0.343 4.693 4.350 0.001 0.000 0.264 80 T C 1.190 175.792 174.700 -0.164 0.000 1.042 80 T CA 2.063 64.161 62.100 -0.004 0.000 1.140 80 T CB -0.209 68.628 68.868 -0.051 0.000 0.870 80 T HN 0.668 nan 8.240 nan 0.000 0.445 81 G N -0.099 108.430 108.800 -0.451 0.000 2.795 81 G HA2 0.482 4.442 3.960 0.001 0.000 0.127 81 G HA3 0.482 4.442 3.960 0.001 0.000 0.127 81 G C -1.402 173.065 174.900 -0.722 0.000 1.203 81 G CA -0.166 44.266 45.100 -1.112 0.000 1.145 81 G HN 0.583 nan 8.290 nan 0.000 0.580 82 F N -0.646 118.942 119.950 -0.604 0.000 2.685 82 F HA 0.893 5.421 4.527 0.001 0.000 0.315 82 F C -1.286 174.371 175.800 -0.237 0.000 1.126 82 F CA -1.368 56.441 58.000 -0.319 0.000 0.950 82 F CB 1.429 40.298 39.000 -0.218 0.000 1.360 82 F HN 0.462 nan 8.300 nan 0.000 0.469 83 E N 1.622 121.753 120.200 -0.114 0.000 2.266 83 E HA 0.683 5.033 4.350 0.001 0.000 0.268 83 E C -1.748 174.829 176.600 -0.037 0.000 0.879 83 E CA -0.938 55.340 56.400 -0.204 0.000 0.762 83 E CB 3.119 32.756 29.700 -0.105 0.000 1.199 83 E HN 0.658 nan 8.360 nan 0.000 0.422 84 I N 0.379 120.858 120.570 -0.152 0.000 2.894 84 I HA 0.563 4.734 4.170 0.001 0.000 0.302 84 I C -1.183 174.725 176.117 -0.349 0.000 1.188 84 I CA -0.359 60.876 61.300 -0.108 0.000 1.014 84 I CB 2.340 40.383 38.000 0.071 0.000 1.242 84 I HN 0.528 nan 8.210 nan 0.000 0.430 85 G N 6.926 115.332 108.800 -0.657 0.000 2.487 85 G HA2 0.666 4.627 3.960 0.001 0.000 0.314 85 G HA3 0.666 4.627 3.960 0.001 0.000 0.314 85 G C -1.578 172.662 174.900 -1.100 0.000 1.267 85 G CA -0.310 43.912 45.100 -1.463 0.000 0.937 85 G HN 0.397 nan 8.290 nan 0.000 0.481 86 L N 0.800 121.740 121.223 -0.472 0.000 2.322 86 L HA 0.713 5.053 4.340 0.001 0.000 0.252 86 L C 0.333 177.184 176.870 -0.032 0.000 1.055 86 L CA -1.272 53.445 54.840 -0.204 0.000 0.849 86 L CB 1.402 43.268 42.059 -0.321 0.000 1.446 86 L HN 0.616 nan 8.230 nan 0.000 0.416 87 S N -0.341 115.266 115.700 -0.154 0.000 2.473 87 S HA 0.791 5.262 4.470 0.001 0.000 0.307 87 S C -1.038 173.352 174.600 -0.350 0.000 1.094 87 S CA -0.462 57.703 58.200 -0.058 0.000 1.070 87 S CB 1.150 64.393 63.200 0.071 0.000 1.019 87 S HN 0.256 nan 8.310 nan 0.000 0.480 88 F N 2.204 122.275 119.950 0.202 0.000 2.445 88 F HA 0.445 4.972 4.527 0.001 0.000 0.348 88 F C 1.005 176.950 175.800 0.242 0.000 1.125 88 F CA -0.503 57.628 58.000 0.219 0.000 0.983 88 F CB 1.552 40.701 39.000 0.248 0.000 1.198 88 F HN 0.943 nan 8.300 nan 0.000 0.436 89 S N 1.567 117.452 115.700 0.309 0.000 3.614 89 S HA -0.304 4.166 4.470 0.001 0.000 0.360 89 S C 0.164 174.854 174.600 0.150 0.000 1.023 89 S CA 0.736 59.066 58.200 0.217 0.000 1.114 89 S CB -1.874 61.473 63.200 0.245 0.000 0.907 89 S HN 0.928 nan 8.310 nan 0.000 0.470 90 D N -1.586 118.888 120.400 0.123 0.000 2.946 90 D HA -0.164 4.476 4.640 0.001 0.000 0.202 90 D C 0.213 176.566 176.300 0.088 0.000 1.068 90 D CA 2.093 56.143 54.000 0.083 0.000 1.011 90 D CB -1.692 39.140 40.800 0.053 0.000 1.105 90 D HN 1.098 nan 8.370 nan 0.000 0.425 91 T N -0.045 114.590 114.554 0.134 0.000 2.756 91 T HA 0.519 4.870 4.350 0.001 0.000 0.290 91 T C -2.807 172.029 174.700 0.226 0.000 0.985 91 T CA -1.693 60.483 62.100 0.127 0.000 0.955 91 T CB 2.235 71.130 68.868 0.046 0.000 0.930 91 T HN -0.286 nan 8.240 nan 0.000 0.451 92 P HA 0.236 nan 4.420 nan 0.000 0.267 92 P C -0.329 177.220 177.300 0.415 0.000 1.200 92 P CA 0.035 63.349 63.100 0.356 0.000 0.772 92 P CB 0.446 32.312 31.700 0.275 0.000 0.855 93 E N 1.586 122.070 120.200 0.473 0.000 2.367 93 E HA 0.454 4.804 4.350 0.001 0.000 0.273 93 E C -0.947 175.754 176.600 0.168 0.000 0.903 93 E CA -0.868 55.746 56.400 0.356 0.000 0.764 93 E CB 2.386 32.364 29.700 0.464 0.000 1.252 93 E HN 0.101 nan 8.360 nan 0.000 0.446 94 K N 1.706 122.173 120.400 0.112 0.000 2.376 94 K HA 0.542 4.863 4.320 0.001 0.000 0.257 94 K C -1.400 175.175 176.600 -0.042 0.000 0.939 94 K CA -0.345 55.924 56.287 -0.031 0.000 0.809 94 K CB 0.731 33.261 32.500 0.050 0.000 1.121 94 K HN 0.373 nan 8.250 nan 0.000 0.425 95 L N 3.876 125.019 121.223 -0.133 0.000 2.386 95 L HA 0.601 4.942 4.340 0.001 0.000 0.271 95 L C -0.887 175.790 176.870 -0.322 0.000 0.993 95 L CA -1.465 53.265 54.840 -0.184 0.000 0.819 95 L CB 2.190 44.130 42.059 -0.198 0.000 1.294 95 L HN 0.246 nan 8.230 nan 0.000 0.414 96 V N 4.740 124.465 119.914 -0.315 0.000 2.350 96 V HA 0.424 4.545 4.120 0.001 0.000 0.285 96 V C -0.217 175.573 176.094 -0.505 0.000 1.014 96 V CA -0.375 61.694 62.300 -0.385 0.000 0.831 96 V CB 1.739 33.430 31.823 -0.220 0.000 1.000 96 V HN 0.402 nan 8.190 nan 0.000 0.433 97 I N 7.472 127.544 120.570 -0.830 0.000 2.382 97 I HA 0.425 4.595 4.170 0.001 0.000 0.285 97 I C -2.449 173.315 176.117 -0.588 0.000 1.007 97 I CA -2.803 58.004 61.300 -0.821 0.000 1.142 97 I CB 1.782 39.036 38.000 -1.244 0.000 1.289 97 I HN 0.345 nan 8.210 nan 0.000 0.453 98 P HA 0.138 nan 4.420 nan 0.000 0.280 98 P C 0.343 177.544 177.300 -0.165 0.000 1.244 98 P CA -0.151 62.790 63.100 -0.265 0.000 0.784 98 P CB 0.820 32.442 31.700 -0.130 0.000 0.913 99 Y N 2.132 122.425 120.300 -0.011 0.000 2.181 99 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 99 Y C 2.000 177.846 175.900 -0.089 0.000 1.179 99 Y CA 1.871 59.953 58.100 -0.030 0.000 1.179 99 Y CB -1.649 36.768 38.460 -0.071 0.000 0.973 99 Y HN 0.483 nan 8.280 nan 0.000 0.519 100 N N -0.730 118.012 118.700 0.069 0.000 2.521 100 N HA 0.053 4.793 4.740 0.001 0.000 0.188 100 N C 1.541 177.072 175.510 0.035 0.000 1.146 100 N CA 0.355 53.409 53.050 0.007 0.000 0.893 100 N CB -0.039 38.451 38.487 0.006 0.000 0.975 100 N HN 0.328 nan 8.380 nan 0.000 0.451 101 A N 0.494 123.354 122.820 0.066 0.000 2.169 101 A HA 0.193 4.514 4.320 0.001 0.000 0.210 101 A C 0.792 178.504 177.584 0.214 0.000 1.168 101 A CA -0.225 51.888 52.037 0.127 0.000 0.813 101 A CB 0.123 19.208 19.000 0.143 0.000 0.861 101 A HN 0.109 nan 8.150 nan 0.000 0.481 102 I N 0.372 121.063 120.570 0.202 0.000 2.618 102 I HA 0.028 4.198 4.170 0.001 0.000 0.284 102 I C 1.696 178.016 176.117 0.338 0.000 1.146 102 I CA -0.008 61.474 61.300 0.302 0.000 1.425 102 I CB 0.770 38.952 38.000 0.303 0.000 1.383 102 I HN 0.315 nan 8.210 nan 0.000 0.562 103 R N 4.392 125.108 120.500 0.359 0.000 2.191 103 R HA 0.236 4.577 4.340 0.001 0.000 0.196 103 R C 0.452 176.944 176.300 0.320 0.000 0.991 103 R CA 0.441 56.732 56.100 0.318 0.000 1.075 103 R CB 0.716 31.131 30.300 0.191 0.000 1.040 103 R HN 0.812 nan 8.270 nan 0.000 0.526 104 G N 0.057 109.042 108.800 0.309 0.000 2.696 104 G HA2 0.476 4.436 3.960 0.001 0.000 0.295 104 G HA3 0.476 4.436 3.960 0.001 0.000 0.295 104 G C -2.092 173.012 174.900 0.340 0.000 1.398 104 G CA -0.552 44.677 45.100 0.215 0.000 0.920 104 G HN 0.114 nan 8.290 nan 0.000 0.492 105 F N 1.897 121.909 119.950 0.103 0.000 2.562 105 F HA 0.700 5.228 4.527 0.000 0.000 0.319 105 F C -1.915 173.963 175.800 0.129 0.000 1.154 105 F CA -1.057 57.028 58.000 0.142 0.000 0.931 105 F CB 1.921 40.988 39.000 0.112 0.000 1.198 105 F HN 0.555 nan 8.300 nan 0.000 0.444 106 Y N 5.887 126.044 120.300 -0.237 0.000 2.442 106 Y HA 0.432 4.982 4.550 0.001 0.000 0.344 106 Y C -1.615 174.191 175.900 -0.157 0.000 0.976 106 Y CA -1.441 56.572 58.100 -0.144 0.000 1.040 106 Y CB 1.592 39.979 38.460 -0.123 0.000 1.228 106 Y HN 0.598 nan 8.280 nan 0.000 0.451 107 D N 7.906 128.052 120.400 -0.424 0.000 2.432 107 D HA 0.337 4.977 4.640 0.001 0.000 0.265 107 D C -2.299 173.534 176.300 -0.778 0.000 1.160 107 D CA -2.129 51.645 54.000 -0.378 0.000 0.911 107 D CB 1.937 42.870 40.800 0.222 0.000 1.052 107 D HN 0.316 nan 8.370 nan 0.000 0.508 108 P HA -0.185 nan 4.420 nan 0.000 0.217 108 P C 1.570 178.675 177.300 -0.326 0.000 1.148 108 P CA 0.911 63.520 63.100 -0.817 0.000 0.828 108 P CB 0.333 31.755 31.700 -0.464 0.000 0.783 109 S N -0.463 115.033 115.700 -0.339 0.000 2.380 109 S HA -0.150 4.321 4.470 0.001 0.000 0.229 109 S C 1.331 175.856 174.600 -0.126 0.000 1.043 109 S CA 2.007 60.092 58.200 -0.191 0.000 1.038 109 S CB -0.890 62.110 63.200 -0.334 0.000 0.872 109 S HN 0.085 nan 8.310 nan 0.000 0.456 110 V N -1.233 118.645 119.914 -0.061 0.000 3.017 110 V HA 0.480 4.600 4.120 0.001 0.000 0.354 110 V C 0.101 176.270 176.094 0.124 0.000 1.389 110 V CA 0.099 62.423 62.300 0.041 0.000 1.163 110 V CB -1.108 30.777 31.823 0.103 0.000 1.178 110 V HN 0.466 nan 8.190 nan 0.000 0.547 111 N N 1.546 120.304 118.700 0.097 0.000 2.689 111 N HA -0.282 4.458 4.740 0.001 0.000 0.263 111 N C -0.905 174.819 175.510 0.357 0.000 0.987 111 N CA 0.897 54.094 53.050 0.246 0.000 0.782 111 N CB -1.375 37.224 38.487 0.188 0.000 0.903 111 N HN 0.910 nan 8.380 nan 0.000 0.547 112 F N 0.980 121.052 119.950 0.203 0.000 2.427 112 F HA 0.539 5.066 4.527 0.001 0.000 0.348 112 F C -0.041 175.973 175.800 0.357 0.000 1.125 112 F CA -1.038 57.093 58.000 0.219 0.000 0.989 112 F CB 1.197 40.306 39.000 0.181 0.000 1.165 112 F HN 0.233 nan 8.300 nan 0.000 0.442 113 E N 6.613 126.611 120.200 -0.336 0.000 2.266 113 E HA 0.652 5.003 4.350 0.001 0.000 0.268 113 E C -1.970 174.299 176.600 -0.551 0.000 0.879 113 E CA -0.744 55.484 56.400 -0.286 0.000 0.762 113 E CB 1.789 31.379 29.700 -0.182 0.000 1.199 113 E HN 0.789 nan 8.360 nan 0.000 0.422 114 L N 2.867 123.853 121.223 -0.394 0.000 2.401 114 L HA 0.543 4.884 4.340 0.001 0.000 0.266 114 L C -0.654 175.894 176.870 -0.536 0.000 0.991 114 L CA -0.716 53.825 54.840 -0.499 0.000 0.818 114 L CB 2.183 43.960 42.059 -0.469 0.000 1.321 114 L HN 0.609 nan 8.230 nan 0.000 0.413 115 E N 1.891 121.661 120.200 -0.716 0.000 2.312 115 E HA 0.701 5.052 4.350 0.001 0.000 0.267 115 E C -1.639 174.472 176.600 -0.814 0.000 0.894 115 E CA -0.626 55.431 56.400 -0.571 0.000 0.773 115 E CB 2.837 32.377 29.700 -0.267 0.000 1.241 115 E HN 0.195 nan 8.360 nan 0.000 0.432 116 F N -0.175 119.791 119.950 0.027 0.000 2.675 116 F HA 0.283 4.810 4.527 0.000 0.000 0.324 116 F C -0.154 175.664 175.800 0.029 0.000 1.106 116 F CA -1.027 56.990 58.000 0.028 0.000 0.970 116 F CB 1.183 40.209 39.000 0.043 0.000 1.385 116 F HN 0.209 nan 8.300 nan 0.000 0.489 117 D N 1.867 122.414 120.400 0.245 0.000 2.564 117 D HA 0.292 4.932 4.640 0.001 0.000 0.226 117 D C 1.446 177.825 176.300 0.131 0.000 1.149 117 D CA 0.275 54.357 54.000 0.137 0.000 0.994 117 D CB 0.969 41.827 40.800 0.096 0.000 1.029 117 D HN 0.571 nan 8.370 nan 0.000 0.517 118 V N 2.691 122.691 119.914 0.145 0.000 2.490 118 V HA -0.100 4.020 4.120 0.001 0.000 0.250 118 V C -0.614 175.525 176.094 0.075 0.000 1.061 118 V CA 1.014 63.386 62.300 0.120 0.000 1.064 118 V CB -1.683 30.224 31.823 0.140 0.000 0.670 118 V HN 0.323 nan 8.190 nan 0.000 0.461 119 P HA 0.000 nan 4.420 nan 0.000 0.216 119 P CA 0.000 63.123 63.100 0.038 0.000 0.800 119 P CB 0.000 31.718 31.700 0.030 0.000 0.726