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 2pa8_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEIRILKSES NYLELEIEGE DHTLGNLIAG TLRRISGVSF ASYYQPHPLS DATA SEQUENCE DKIIVKILTD GSITPKDALL KAIENIRGMT SHYIDEIKGL TK 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 E N 1.607 121.797 120.200 -0.017 0.000 2.256 2 E HA 0.686 5.036 4.350 -0.000 0.000 0.268 2 E C -1.691 174.900 176.600 -0.016 0.000 0.877 2 E CA -0.542 55.850 56.400 -0.013 0.000 0.757 2 E CB 2.915 32.609 29.700 -0.009 0.000 1.183 2 E HN 0.638 nan 8.360 nan 0.000 0.418 3 I N 1.737 122.297 120.570 -0.015 0.000 2.607 3 I HA 0.459 4.629 4.170 -0.000 0.000 0.305 3 I C 0.050 176.159 176.117 -0.013 0.000 0.995 3 I CA -0.516 60.773 61.300 -0.018 0.000 1.148 3 I CB 1.464 39.452 38.000 -0.021 0.000 1.323 3 I HN 0.295 nan 8.210 nan 0.000 0.461 4 R N 4.965 125.456 120.500 -0.015 0.000 2.548 4 R HA 0.593 4.933 4.340 -0.000 0.000 0.280 4 R C -1.704 174.589 176.300 -0.012 0.000 1.061 4 R CA -0.533 55.561 56.100 -0.009 0.000 0.915 4 R CB 1.321 31.619 30.300 -0.003 0.000 1.210 4 R HN 0.586 nan 8.270 nan 0.000 0.442 5 I N 6.840 127.405 120.570 -0.008 0.000 2.322 5 I HA 0.069 4.238 4.170 -0.000 0.000 0.292 5 I C 1.034 177.152 176.117 0.002 0.000 1.060 5 I CA -0.140 61.154 61.300 -0.011 0.000 1.309 5 I CB 1.126 39.121 38.000 -0.008 0.000 1.415 5 I HN 0.656 nan 8.210 nan 0.000 0.492 6 L N 5.445 126.671 121.223 0.004 0.000 2.307 6 L HA 0.174 4.514 4.340 -0.000 0.000 0.211 6 L C 0.852 177.749 176.870 0.044 0.000 1.099 6 L CA 0.700 55.556 54.840 0.027 0.000 0.816 6 L CB -0.155 41.927 42.059 0.037 0.000 0.952 6 L HN 0.522 nan 8.230 nan 0.000 0.455 7 K N -0.196 120.225 120.400 0.034 0.000 2.571 7 K HA 0.269 4.589 4.320 -0.000 0.000 0.252 7 K C -1.401 175.216 176.600 0.029 0.000 0.956 7 K CA -0.149 56.178 56.287 0.068 0.000 0.822 7 K CB 2.078 34.672 32.500 0.157 0.000 1.286 7 K HN -0.230 nan 8.250 nan 0.000 0.439 8 S N 3.899 119.630 115.700 0.053 0.000 2.746 8 S HA 0.338 4.808 4.470 -0.000 0.000 0.273 8 S C -1.656 172.991 174.600 0.078 0.000 1.172 8 S CA -0.544 57.679 58.200 0.038 0.000 1.116 8 S CB 0.564 63.774 63.200 0.017 0.000 1.057 8 S HN 0.580 nan 8.310 nan 0.000 0.483 9 E N 3.375 123.652 120.200 0.129 0.000 2.460 9 E HA 0.431 4.781 4.350 -0.000 0.000 0.249 9 E C 0.212 176.888 176.600 0.127 0.000 0.962 9 E CA -0.619 55.857 56.400 0.127 0.000 0.787 9 E CB 1.467 31.256 29.700 0.148 0.000 1.341 9 E HN 0.575 nan 8.360 nan 0.000 0.407 10 S N 3.306 119.055 115.700 0.081 0.000 4.138 10 S HA -0.292 4.178 4.470 -0.000 0.000 0.574 10 S C 0.979 175.631 174.600 0.087 0.000 1.895 10 S CA 1.817 60.059 58.200 0.070 0.000 4.239 10 S CB -0.887 62.349 63.200 0.060 0.000 0.264 10 S HN 0.755 nan 8.310 nan 0.000 0.489 11 N N 0.989 119.749 118.700 0.101 0.000 2.515 11 N HA 0.133 4.873 4.740 -0.000 0.000 0.191 11 N C -0.123 175.501 175.510 0.191 0.000 1.182 11 N CA 0.611 53.730 53.050 0.114 0.000 0.879 11 N CB -0.242 38.304 38.487 0.098 0.000 0.984 11 N HN 0.522 nan 8.380 nan 0.000 0.453 12 Y N 0.586 120.909 120.300 0.037 0.000 2.409 12 Y HA 0.550 5.100 4.550 -0.000 0.000 0.343 12 Y C -1.104 174.825 175.900 0.049 0.000 0.973 12 Y CA -1.448 56.681 58.100 0.049 0.000 1.064 12 Y CB 1.147 39.630 38.460 0.039 0.000 1.207 12 Y HN -0.121 nan 8.280 nan 0.000 0.452 13 L N 5.017 125.877 121.223 -0.605 0.000 2.493 13 L HA 0.530 4.870 4.340 -0.000 0.000 0.265 13 L C -1.707 174.817 176.870 -0.576 0.000 0.954 13 L CA -0.351 54.225 54.840 -0.440 0.000 0.844 13 L CB 2.304 44.253 42.059 -0.183 0.000 1.302 13 L HN 0.708 nan 8.230 nan 0.000 0.405 14 E N 4.505 124.490 120.200 -0.359 0.000 2.185 14 E HA 0.492 4.842 4.350 -0.000 0.000 0.261 14 E C -1.629 174.917 176.600 -0.091 0.000 0.879 14 E CA -0.734 55.554 56.400 -0.187 0.000 0.756 14 E CB 2.320 31.992 29.700 -0.046 0.000 1.152 14 E HN 0.442 nan 8.360 nan 0.000 0.416 15 L N 3.209 124.387 121.223 -0.074 0.000 2.325 15 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 15 L C -0.451 176.384 176.870 -0.059 0.000 1.004 15 L CA -0.340 54.466 54.840 -0.056 0.000 0.823 15 L CB 1.583 43.611 42.059 -0.052 0.000 1.236 15 L HN 0.476 nan 8.230 nan 0.000 0.415 16 E N 5.373 125.543 120.200 -0.051 0.000 2.259 16 E HA 0.388 4.738 4.350 -0.000 0.000 0.281 16 E C -1.214 175.359 176.600 -0.046 0.000 1.027 16 E CA -0.394 55.969 56.400 -0.061 0.000 0.838 16 E CB 0.864 30.538 29.700 -0.042 0.000 1.066 16 E HN 0.618 nan 8.360 nan 0.000 0.401 17 I N 4.577 125.117 120.570 -0.051 0.000 2.437 17 I HA 0.180 4.350 4.170 -0.000 0.000 0.279 17 I C -0.199 175.899 176.117 -0.032 0.000 1.028 17 I CA -0.535 60.741 61.300 -0.041 0.000 1.142 17 I CB 1.502 39.472 38.000 -0.049 0.000 1.266 17 I HN 0.580 nan 8.210 nan 0.000 0.461 18 E N 5.026 125.214 120.200 -0.021 0.000 2.249 18 E HA 0.488 4.838 4.350 -0.000 0.000 0.280 18 E C 0.924 177.515 176.600 -0.016 0.000 1.016 18 E CA 0.212 56.606 56.400 -0.010 0.000 0.830 18 E CB 1.142 30.841 29.700 -0.002 0.000 1.081 18 E HN 0.832 nan 8.360 nan 0.000 0.395 19 G N 3.366 112.158 108.800 -0.014 0.000 2.179 19 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 19 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 19 G C -0.180 174.700 174.900 -0.033 0.000 0.990 19 G CA 0.000 45.088 45.100 -0.020 0.000 0.646 19 G HN 0.524 nan 8.290 nan 0.000 0.517 20 E N 0.566 120.742 120.200 -0.040 0.000 2.369 20 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 20 E C -0.584 175.976 176.600 -0.067 0.000 0.909 20 E CA -0.246 56.115 56.400 -0.064 0.000 0.775 20 E CB 2.329 31.983 29.700 -0.076 0.000 1.270 20 E HN 0.378 nan 8.360 nan 0.000 0.445 21 D N -1.033 119.303 120.400 -0.106 0.000 2.712 21 D HA 0.041 4.681 4.640 -0.000 0.000 0.252 21 D C 1.113 177.295 176.300 -0.198 0.000 1.123 21 D CA -0.280 53.663 54.000 -0.096 0.000 1.109 21 D CB -0.168 40.581 40.800 -0.085 0.000 1.313 21 D HN 0.551 nan 8.370 nan 0.000 0.629 22 H N -1.402 117.550 119.070 -0.198 0.000 2.560 22 H HA -0.031 4.525 4.556 -0.000 0.000 0.283 22 H C 0.837 175.949 175.328 -0.360 0.000 1.028 22 H CA 1.342 57.131 56.048 -0.432 0.000 1.221 22 H CB -0.888 28.786 29.762 -0.146 0.000 1.363 22 H HN 0.270 nan 8.280 nan 0.000 0.594 23 T N 1.935 116.175 114.554 -0.524 0.000 2.674 23 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 23 T C 2.209 176.754 174.700 -0.257 0.000 1.039 23 T CA 0.855 62.739 62.100 -0.359 0.000 1.150 23 T CB -0.067 68.620 68.868 -0.302 0.000 0.864 23 T HN 0.182 nan 8.240 nan 0.000 0.427 24 L N 0.899 121.975 121.223 -0.246 0.000 2.131 24 L HA 0.111 4.451 4.340 -0.000 0.000 0.206 24 L C 2.853 179.580 176.870 -0.239 0.000 1.087 24 L CA 1.618 56.341 54.840 -0.195 0.000 0.767 24 L CB -1.670 40.298 42.059 -0.152 0.000 0.917 24 L HN 0.389 nan 8.230 nan 0.000 0.441 25 G N -0.195 108.374 108.800 -0.385 0.000 2.446 25 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.217 25 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.217 25 G C 1.449 176.065 174.900 -0.472 0.000 1.168 25 G CA 0.920 45.694 45.100 -0.543 0.000 0.771 25 G HN 0.473 nan 8.290 nan 0.000 0.551 26 N N -0.099 118.292 118.700 -0.515 0.000 2.142 26 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 26 N C 2.247 177.733 175.510 -0.040 0.000 1.023 26 N CA 1.063 54.059 53.050 -0.091 0.000 0.852 26 N CB -0.097 38.391 38.487 0.002 0.000 0.998 26 N HN 0.244 nan 8.380 nan 0.000 0.424 27 L N 1.683 122.850 121.223 -0.094 0.000 2.017 27 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 27 L C 2.072 178.911 176.870 -0.051 0.000 1.073 27 L CA 1.313 56.112 54.840 -0.068 0.000 0.745 27 L CB -0.569 41.436 42.059 -0.089 0.000 0.894 27 L HN 0.204 nan 8.230 nan 0.000 0.432 28 I N -0.503 120.030 120.570 -0.062 0.000 2.179 28 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 28 I C 2.582 178.688 176.117 -0.019 0.000 1.088 28 I CA 1.202 62.478 61.300 -0.041 0.000 1.357 28 I CB -0.713 37.258 38.000 -0.048 0.000 1.051 28 I HN 0.349 nan 8.210 nan 0.000 0.409 29 A N 0.997 123.823 122.820 0.010 0.000 1.902 29 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 29 A C 2.434 180.008 177.584 -0.017 0.000 1.181 29 A CA 1.914 53.960 52.037 0.015 0.000 0.623 29 A CB -1.441 17.622 19.000 0.104 0.000 0.818 29 A HN 0.469 nan 8.150 nan 0.000 0.443 30 G N -1.170 107.631 108.800 0.001 0.000 2.422 30 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 30 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 30 G C 1.556 176.444 174.900 -0.020 0.000 1.146 30 G CA 1.659 46.753 45.100 -0.011 0.000 0.769 30 G HN 0.442 nan 8.290 nan 0.000 0.547 31 T N 1.270 115.812 114.554 -0.020 0.000 2.777 31 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 31 T C 2.430 177.119 174.700 -0.018 0.000 1.040 31 T CA 0.712 62.801 62.100 -0.018 0.000 1.141 31 T CB -0.175 68.682 68.868 -0.019 0.000 0.868 31 T HN 0.137 nan 8.240 nan 0.000 0.444 32 L N 0.600 121.809 121.223 -0.024 0.000 2.042 32 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 32 L C 2.873 179.726 176.870 -0.029 0.000 1.076 32 L CA 1.422 56.247 54.840 -0.024 0.000 0.749 32 L CB -0.466 41.574 42.059 -0.031 0.000 0.893 32 L HN 0.174 nan 8.230 nan 0.000 0.432 33 R N -0.107 120.364 120.500 -0.048 0.000 2.159 33 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 33 R C 2.120 178.407 176.300 -0.022 0.000 1.131 33 R CA 1.055 57.124 56.100 -0.051 0.000 0.982 33 R CB -0.290 29.966 30.300 -0.073 0.000 0.868 33 R HN 0.409 nan 8.270 nan 0.000 0.453 34 R N 0.246 120.737 120.500 -0.016 0.000 2.299 34 R HA 0.163 4.503 4.340 -0.000 0.000 0.197 34 R C 0.436 176.736 176.300 -0.000 0.000 0.971 34 R CA 0.209 56.305 56.100 -0.006 0.000 1.030 34 R CB 0.145 30.442 30.300 -0.006 0.000 0.932 34 R HN 0.129 nan 8.270 nan 0.000 0.477 35 I N 2.113 122.683 120.570 -0.000 0.000 2.441 35 I HA -0.007 4.163 4.170 -0.000 0.000 0.287 35 I C 0.563 176.687 176.117 0.010 0.000 1.049 35 I CA -0.352 60.952 61.300 0.005 0.000 1.381 35 I CB 1.365 39.368 38.000 0.004 0.000 1.409 35 I HN 0.091 nan 8.210 nan 0.000 0.523 36 S N 4.435 120.142 115.700 0.012 0.000 2.498 36 S HA 0.412 4.882 4.470 -0.000 0.000 0.281 36 S C 0.946 175.558 174.600 0.019 0.000 1.265 36 S CA 0.089 58.298 58.200 0.015 0.000 1.071 36 S CB 0.969 64.177 63.200 0.013 0.000 0.894 36 S HN 1.143 nan 8.310 nan 0.000 0.491 37 G N 1.755 110.570 108.800 0.025 0.000 2.278 37 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.210 37 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.210 37 G C -0.077 174.848 174.900 0.040 0.000 1.000 37 G CA -0.230 44.888 45.100 0.030 0.000 0.635 37 G HN 1.109 nan 8.290 nan 0.000 0.495 38 V N 2.593 122.529 119.914 0.038 0.000 2.408 38 V HA 0.488 4.608 4.120 -0.000 0.000 0.267 38 V C 1.371 177.505 176.094 0.066 0.000 1.047 38 V CA 0.826 63.156 62.300 0.050 0.000 0.937 38 V CB 1.326 33.166 31.823 0.027 0.000 0.999 38 V HN 0.299 nan 8.190 nan 0.000 0.472 39 S N 4.111 119.873 115.700 0.105 0.000 2.406 39 S HA 0.195 4.665 4.470 -0.000 0.000 0.224 39 S C 0.062 174.790 174.600 0.213 0.000 1.030 39 S CA 0.656 58.935 58.200 0.132 0.000 0.958 39 S CB 0.109 63.388 63.200 0.131 0.000 0.811 39 S HN 0.642 nan 8.310 nan 0.000 0.489 40 F N 0.279 120.264 119.950 0.058 0.000 2.628 40 F HA 0.636 5.163 4.527 -0.000 0.000 0.309 40 F C -1.624 174.223 175.800 0.078 0.000 1.108 40 F CA -0.846 57.193 58.000 0.064 0.000 0.971 40 F CB 1.104 40.147 39.000 0.072 0.000 1.279 40 F HN -0.047 nan 8.300 nan 0.000 0.441 41 A N 3.517 125.837 122.820 -0.833 0.000 2.517 41 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 41 A C -1.289 175.879 177.584 -0.693 0.000 1.050 41 A CA 0.110 51.849 52.037 -0.496 0.000 0.694 41 A CB 1.436 20.319 19.000 -0.196 0.000 1.277 41 A HN 1.601 nan 8.150 nan 0.000 0.400 42 S N 0.379 115.896 115.700 -0.306 0.000 2.672 42 S HA 0.878 5.348 4.470 -0.000 0.000 0.271 42 S C -1.056 173.619 174.600 0.126 0.000 1.171 42 S CA -0.341 57.787 58.200 -0.120 0.000 0.817 42 S CB 1.094 64.256 63.200 -0.063 0.000 1.150 42 S HN 2.093 nan 8.310 nan 0.000 0.478 43 Y N -0.703 119.652 120.300 0.092 0.000 2.562 43 Y HA 0.879 5.429 4.550 -0.000 0.000 0.345 43 Y C -1.216 174.805 175.900 0.202 0.000 1.045 43 Y CA -1.446 56.709 58.100 0.093 0.000 1.028 43 Y CB 0.878 39.352 38.460 0.022 0.000 1.297 43 Y HN 1.166 nan 8.280 nan 0.000 0.463 44 Y N -0.478 119.810 120.300 -0.021 0.000 2.638 44 Y HA 0.623 5.173 4.550 -0.000 0.000 0.335 44 Y C -1.821 174.127 175.900 0.081 0.000 1.155 44 Y CA -1.570 56.455 58.100 -0.124 0.000 1.046 44 Y CB 1.578 39.977 38.460 -0.101 0.000 1.303 44 Y HN 0.715 nan 8.280 nan 0.000 0.460 45 Q N 3.466 123.366 119.800 0.166 0.000 2.368 45 Q HA 0.305 4.645 4.340 -0.000 0.000 0.256 45 Q C -2.003 174.051 176.000 0.091 0.000 0.980 45 Q CA -2.187 53.662 55.803 0.077 0.000 0.887 45 Q CB 1.975 30.790 28.738 0.129 0.000 1.221 45 Q HN 0.540 nan 8.270 nan 0.000 0.458 46 P HA -0.144 nan 4.420 nan 0.000 0.223 46 P C -0.371 176.668 177.300 -0.435 0.000 1.151 46 P CA 1.197 64.191 63.100 -0.177 0.000 0.787 46 P CB 0.512 32.008 31.700 -0.339 0.000 0.788 47 H N -0.352 118.767 119.070 0.082 0.000 2.854 47 H HA 0.203 4.759 4.556 -0.000 0.000 0.275 47 H C -1.696 173.670 175.328 0.062 0.000 1.198 47 H CA -1.933 54.152 56.048 0.063 0.000 1.489 47 H CB 1.432 31.220 29.762 0.044 0.000 1.519 47 H HN 0.016 nan 8.280 nan 0.000 0.503 48 P HA -0.166 nan 4.420 nan 0.000 0.218 48 P C 1.137 178.493 177.300 0.093 0.000 1.146 48 P CA 0.742 63.902 63.100 0.100 0.000 0.820 48 P CB 0.608 32.351 31.700 0.072 0.000 0.778 49 L N -1.276 120.006 121.223 0.099 0.000 2.592 49 L HA 0.211 4.551 4.340 -0.000 0.000 0.227 49 L C 1.180 178.095 176.870 0.075 0.000 1.127 49 L CA 0.369 55.253 54.840 0.073 0.000 0.884 49 L CB -1.201 40.890 42.059 0.054 0.000 1.065 49 L HN -0.018 nan 8.230 nan 0.000 0.457 50 S N -1.234 114.529 115.700 0.105 0.000 2.536 50 S HA 0.313 4.783 4.470 -0.000 0.000 0.298 50 S C 0.810 175.472 174.600 0.102 0.000 1.083 50 S CA -0.632 57.625 58.200 0.095 0.000 0.995 50 S CB 1.537 64.804 63.200 0.111 0.000 1.058 50 S HN 0.121 nan 8.310 nan 0.000 0.488 51 D N 1.782 122.230 120.400 0.079 0.000 2.144 51 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 51 D C 0.542 176.883 176.300 0.068 0.000 0.978 51 D CA 0.853 54.900 54.000 0.078 0.000 0.833 51 D CB -0.095 40.730 40.800 0.042 0.000 0.961 51 D HN 0.575 nan 8.370 nan 0.000 0.470 52 K N 1.213 121.647 120.400 0.057 0.000 2.548 52 K HA -0.074 4.246 4.320 -0.000 0.000 0.277 52 K C 0.238 176.847 176.600 0.015 0.000 1.001 52 K CA 0.413 56.721 56.287 0.035 0.000 1.102 52 K CB 0.121 32.656 32.500 0.058 0.000 0.848 52 K HN 0.159 nan 8.250 nan 0.000 0.487 53 I N 1.280 121.838 120.570 -0.021 0.000 2.957 53 I HA 0.573 4.743 4.170 -0.000 0.000 0.310 53 I C -0.746 175.289 176.117 -0.137 0.000 1.063 53 I CA -1.283 59.993 61.300 -0.041 0.000 1.033 53 I CB 1.761 39.778 38.000 0.028 0.000 1.230 53 I HN 0.416 nan 8.210 nan 0.000 0.447 54 I N 3.443 123.853 120.570 -0.267 0.000 2.533 54 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 54 I C -0.839 175.194 176.117 -0.139 0.000 1.056 54 I CA -0.994 60.120 61.300 -0.311 0.000 1.057 54 I CB 2.274 39.879 38.000 -0.658 0.000 1.240 54 I HN 0.312 nan 8.210 nan 0.000 0.423 55 V N 6.363 126.257 119.914 -0.033 0.000 2.394 55 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 55 V C -0.001 176.122 176.094 0.048 0.000 1.031 55 V CA -0.731 61.599 62.300 0.049 0.000 0.881 55 V CB 1.570 33.405 31.823 0.020 0.000 0.982 55 V HN 0.610 nan 8.190 nan 0.000 0.451 56 K N 5.496 125.978 120.400 0.137 0.000 2.185 56 K HA 0.718 5.038 4.320 -0.000 0.000 0.269 56 K C -1.101 175.568 176.600 0.115 0.000 0.987 56 K CA -0.423 55.952 56.287 0.146 0.000 0.865 56 K CB 1.859 34.622 32.500 0.440 0.000 1.090 56 K HN 0.528 nan 8.250 nan 0.000 0.450 57 I N 3.971 124.528 120.570 -0.021 0.000 2.499 57 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 57 I C -1.377 174.833 176.117 0.155 0.000 1.048 57 I CA -1.051 60.282 61.300 0.056 0.000 1.062 57 I CB 1.720 39.709 38.000 -0.019 0.000 1.238 57 I HN 0.323 nan 8.210 nan 0.000 0.426 58 L N 7.178 128.584 121.223 0.306 0.000 2.372 58 L HA 0.612 4.952 4.340 -0.000 0.000 0.274 58 L C 0.125 177.117 176.870 0.204 0.000 0.988 58 L CA 0.152 55.199 54.840 0.344 0.000 0.833 58 L CB 1.733 44.034 42.059 0.403 0.000 1.236 58 L HN 0.743 nan 8.230 nan 0.000 0.410 59 T N -0.406 114.237 114.554 0.148 0.000 2.923 59 T HA 0.442 4.792 4.350 -0.000 0.000 0.281 59 T C 0.402 175.154 174.700 0.086 0.000 0.995 59 T CA -0.034 62.125 62.100 0.098 0.000 0.985 59 T CB 1.280 70.190 68.868 0.070 0.000 1.114 59 T HN 0.627 nan 8.240 nan 0.000 0.548 60 D N -1.760 118.678 120.400 0.064 0.000 2.340 60 D HA 0.266 4.906 4.640 -0.000 0.000 0.217 60 D C 1.539 177.864 176.300 0.041 0.000 1.081 60 D CA 0.307 54.337 54.000 0.050 0.000 0.842 60 D CB -0.510 40.315 40.800 0.042 0.000 0.934 60 D HN 1.136 nan 8.370 nan 0.000 0.511 61 G N 0.345 109.171 108.800 0.043 0.000 2.234 61 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.235 61 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.235 61 G C 1.223 176.140 174.900 0.028 0.000 0.997 61 G CA 0.553 45.674 45.100 0.035 0.000 0.623 61 G HN 0.644 nan 8.290 nan 0.000 0.514 62 S N -0.614 115.103 115.700 0.027 0.000 2.522 62 S HA 0.557 5.027 4.470 -0.000 0.000 0.227 62 S C 0.761 175.373 174.600 0.021 0.000 0.986 62 S CA 0.996 59.210 58.200 0.022 0.000 0.929 62 S CB 0.528 63.740 63.200 0.021 0.000 0.769 62 S HN 1.407 nan 8.310 nan 0.000 0.529 63 I N 1.438 122.023 120.570 0.025 0.000 2.775 63 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 63 I C -0.658 175.475 176.117 0.026 0.000 1.287 63 I CA -0.639 60.674 61.300 0.022 0.000 1.029 63 I CB 2.102 40.115 38.000 0.020 0.000 1.282 63 I HN 0.210 nan 8.210 nan 0.000 0.426 64 T N 2.949 117.516 114.554 0.022 0.000 2.868 64 T HA 0.394 4.744 4.350 -0.000 0.000 0.292 64 T C -2.150 172.561 174.700 0.020 0.000 1.028 64 T CA -1.268 60.846 62.100 0.023 0.000 1.059 64 T CB 1.241 70.119 68.868 0.016 0.000 0.991 64 T HN 0.386 nan 8.240 nan 0.000 0.531 65 P HA -0.063 nan 4.420 nan 0.000 0.216 65 P C 1.533 178.831 177.300 -0.004 0.000 1.150 65 P CA 1.013 64.117 63.100 0.007 0.000 0.837 65 P CB 0.096 31.791 31.700 -0.009 0.000 0.786 66 K N -0.132 120.265 120.400 -0.004 0.000 2.026 66 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 66 K C 1.528 178.126 176.600 -0.003 0.000 1.048 66 K CA 1.649 57.931 56.287 -0.007 0.000 0.929 66 K CB -0.476 32.021 32.500 -0.005 0.000 0.713 66 K HN -0.024 nan 8.250 nan 0.000 0.439 67 D N 0.331 120.732 120.400 0.002 0.000 2.219 67 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 67 D C 1.709 178.011 176.300 0.003 0.000 0.970 67 D CA 1.062 55.064 54.000 0.003 0.000 0.851 67 D CB 0.020 40.824 40.800 0.006 0.000 0.943 67 D HN 0.372 nan 8.370 nan 0.000 0.488 68 A N 0.830 123.652 122.820 0.004 0.000 1.898 68 A HA -0.094 4.225 4.320 -0.000 0.000 0.216 68 A C 2.308 179.891 177.584 -0.002 0.000 1.181 68 A CA 0.655 52.695 52.037 0.004 0.000 0.620 68 A CB -0.712 18.294 19.000 0.009 0.000 0.819 68 A HN 0.212 nan 8.150 nan 0.000 0.442 69 L N -0.950 120.269 121.223 -0.007 0.000 2.093 69 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 69 L C 2.314 179.177 176.870 -0.011 0.000 1.085 69 L CA 0.956 55.789 54.840 -0.012 0.000 0.755 69 L CB -0.282 41.767 42.059 -0.017 0.000 0.904 69 L HN 0.318 nan 8.230 nan 0.000 0.435 70 L N -0.156 121.062 121.223 -0.008 0.000 2.083 70 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 70 L C 2.429 179.296 176.870 -0.005 0.000 1.083 70 L CA 1.526 56.362 54.840 -0.007 0.000 0.752 70 L CB -0.810 41.246 42.059 -0.005 0.000 0.899 70 L HN 0.139 nan 8.230 nan 0.000 0.433 71 K N 0.015 120.413 120.400 -0.003 0.000 2.062 71 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 71 K C 2.075 178.674 176.600 -0.002 0.000 1.051 71 K CA 1.371 57.658 56.287 -0.000 0.000 0.941 71 K CB -0.391 32.111 32.500 0.003 0.000 0.719 71 K HN 0.179 nan 8.250 nan 0.000 0.440 72 A N 0.980 123.797 122.820 -0.006 0.000 1.902 72 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 72 A C 2.004 179.581 177.584 -0.012 0.000 1.181 72 A CA 1.501 53.532 52.037 -0.009 0.000 0.623 72 A CB -0.583 18.409 19.000 -0.014 0.000 0.818 72 A HN 0.284 nan 8.150 nan 0.000 0.443 73 I N 0.062 120.623 120.570 -0.014 0.000 2.179 73 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 73 I C 2.444 178.554 176.117 -0.012 0.000 1.088 73 I CA 1.325 62.616 61.300 -0.016 0.000 1.357 73 I CB -1.423 36.567 38.000 -0.017 0.000 1.051 73 I HN 0.330 nan 8.210 nan 0.000 0.409 74 E N 0.938 121.134 120.200 -0.007 0.000 2.077 74 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 74 E C 1.914 178.516 176.600 0.004 0.000 0.989 74 E CA 0.953 57.351 56.400 -0.003 0.000 0.800 74 E CB -0.266 29.435 29.700 0.000 0.000 0.746 74 E HN 0.479 nan 8.360 nan 0.000 0.452 75 N N 0.625 119.328 118.700 0.006 0.000 2.120 75 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 75 N C 2.106 177.625 175.510 0.015 0.000 1.024 75 N CA 0.768 53.828 53.050 0.016 0.000 0.852 75 N CB -0.352 38.142 38.487 0.012 0.000 1.003 75 N HN 0.227 nan 8.380 nan 0.000 0.424 76 I N 0.774 121.343 120.570 -0.001 0.000 2.226 76 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 76 I C 2.579 178.692 176.117 -0.006 0.000 1.100 76 I CA 0.840 62.134 61.300 -0.010 0.000 1.374 76 I CB -0.177 37.807 38.000 -0.026 0.000 1.057 76 I HN 0.108 nan 8.210 nan 0.000 0.413 77 R N 1.269 121.763 120.500 -0.009 0.000 2.073 77 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 77 R C 2.321 178.608 176.300 -0.022 0.000 1.134 77 R CA 1.808 57.898 56.100 -0.015 0.000 0.952 77 R CB -0.589 29.700 30.300 -0.020 0.000 0.850 77 R HN 0.373 nan 8.270 nan 0.000 0.433 78 G N 0.616 109.409 108.800 -0.012 0.000 2.408 78 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 78 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 78 G C 1.457 176.383 174.900 0.043 0.000 1.150 78 G CA 0.708 45.787 45.100 -0.036 0.000 0.776 78 G HN 0.358 nan 8.290 nan 0.000 0.542 79 M N 0.681 120.346 119.600 0.109 0.000 2.086 79 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 79 M C 2.539 178.922 176.300 0.138 0.000 1.067 79 M CA 1.985 57.377 55.300 0.152 0.000 1.116 79 M CB -0.270 32.372 32.600 0.069 0.000 1.348 79 M HN 0.204 nan 8.290 nan 0.000 0.407 80 T N 0.047 114.643 114.554 0.070 0.000 2.867 80 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 80 T C 1.825 176.617 174.700 0.153 0.000 1.057 80 T CA 1.621 63.782 62.100 0.102 0.000 1.136 80 T CB -0.196 68.691 68.868 0.032 0.000 0.874 80 T HN 0.441 nan 8.240 nan 0.000 0.466 81 S N 0.532 116.249 115.700 0.028 0.000 2.368 81 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 81 S C 1.906 176.479 174.600 -0.046 0.000 1.029 81 S CA 0.789 58.959 58.200 -0.050 0.000 0.988 81 S CB -0.361 62.739 63.200 -0.166 0.000 0.838 81 S HN 0.558 nan 8.310 nan 0.000 0.462 82 H N -0.344 118.768 119.070 0.070 0.000 2.357 82 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 82 H C 2.045 177.418 175.328 0.075 0.000 1.082 82 H CA 1.651 57.733 56.048 0.057 0.000 1.342 82 H CB -0.692 29.103 29.762 0.055 0.000 1.389 82 H HN 0.575 nan 8.280 nan 0.000 0.511 83 Y N 1.455 121.823 120.300 0.114 0.000 2.128 83 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 83 Y C 2.471 178.391 175.900 0.033 0.000 1.154 83 Y CA 1.387 59.522 58.100 0.058 0.000 1.149 83 Y CB -0.761 37.721 38.460 0.037 0.000 0.976 83 Y HN 0.010 nan 8.280 nan 0.000 0.505 84 I N 0.503 120.994 120.570 -0.131 0.000 2.226 84 I HA -0.319 3.850 4.170 -0.000 0.000 0.245 84 I C 1.960 177.972 176.117 -0.175 0.000 1.100 84 I CA 1.690 62.844 61.300 -0.244 0.000 1.374 84 I CB -0.477 37.497 38.000 -0.044 0.000 1.057 84 I HN 0.276 nan 8.210 nan 0.000 0.413 85 D N 0.648 121.003 120.400 -0.074 0.000 2.144 85 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 85 D C 2.094 178.363 176.300 -0.053 0.000 0.984 85 D CA 1.142 55.115 54.000 -0.044 0.000 0.834 85 D CB -0.215 40.588 40.800 0.006 0.000 0.955 85 D HN 0.442 nan 8.370 nan 0.000 0.465 86 E N 0.365 120.534 120.200 -0.053 0.000 2.072 86 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 86 E C 2.412 178.952 176.600 -0.100 0.000 0.985 86 E CA 0.397 56.766 56.400 -0.051 0.000 0.801 86 E CB 0.033 29.724 29.700 -0.015 0.000 0.750 86 E HN 0.327 nan 8.360 nan 0.000 0.452 87 I N 1.242 121.691 120.570 -0.201 0.000 2.226 87 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 87 I C 2.312 178.352 176.117 -0.129 0.000 1.100 87 I CA 1.188 62.366 61.300 -0.203 0.000 1.374 87 I CB -0.238 37.546 38.000 -0.360 0.000 1.057 87 I HN 0.050 nan 8.210 nan 0.000 0.413 88 K N 0.777 121.105 120.400 -0.121 0.000 2.057 88 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 88 K C 2.146 178.714 176.600 -0.053 0.000 1.049 88 K CA 1.527 57.768 56.287 -0.077 0.000 0.931 88 K CB -0.481 31.979 32.500 -0.066 0.000 0.714 88 K HN 0.416 nan 8.250 nan 0.000 0.440 89 G N 0.859 109.630 108.800 -0.048 0.000 2.443 89 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 89 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 89 G C 1.311 176.193 174.900 -0.029 0.000 1.131 89 G CA 0.391 45.473 45.100 -0.031 0.000 0.775 89 G HN 0.045 nan 8.290 nan 0.000 0.547 90 L N 1.000 122.201 121.223 -0.037 0.000 2.270 90 L HA 0.153 4.493 4.340 -0.000 0.000 0.210 90 L C 2.616 179.470 176.870 -0.027 0.000 1.104 90 L CA 2.002 56.824 54.840 -0.029 0.000 0.804 90 L CB -0.123 41.916 42.059 -0.033 0.000 0.937 90 L HN 0.387 nan 8.230 nan 0.000 0.450 91 T N -5.598 108.936 114.554 -0.034 0.000 3.091 91 T HA 0.317 4.667 4.350 -0.000 0.000 0.277 91 T C 0.582 175.267 174.700 -0.026 0.000 0.996 91 T CA -0.349 61.734 62.100 -0.028 0.000 0.897 91 T CB 0.719 69.567 68.868 -0.033 0.000 1.109 91 T HN -0.131 nan 8.240 nan 0.000 0.534 92 K N 0.000 120.384 120.400 -0.026 0.000 2.780 92 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 92 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 92 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543