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 3izr_1_l DATA FIRST_RESID 1 DATA SEQUENCE MGKGTGSFGK RRNKTHTLCV RCGRRSFHLQ KSTCSSCGYP AARIRKYNWS DATA SEQUENCE VKAIRRKTTG TGRMRYMRHV PRRFKSNFRE GTEATPRKRA AAAN 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 G N 0.228 109.010 108.800 -0.030 0.000 2.882 2 G HA2 0.568 4.527 3.960 -0.001 0.000 0.164 2 G HA3 0.568 4.527 3.960 -0.001 0.000 0.164 2 G C -0.853 174.007 174.900 -0.067 0.000 1.429 2 G CA -0.900 44.174 45.100 -0.044 0.000 1.059 2 G HN 0.839 nan 8.290 nan 0.000 0.581 3 K N -0.372 119.983 120.400 -0.074 0.000 2.234 3 K HA 0.228 4.548 4.320 -0.001 0.000 0.251 3 K C 1.781 178.291 176.600 -0.149 0.000 1.011 3 K CA 0.488 56.706 56.287 -0.114 0.000 0.889 3 K CB 0.103 32.552 32.500 -0.085 0.000 1.011 3 K HN 0.565 nan 8.250 nan 0.000 0.505 4 G N 0.843 109.479 108.800 -0.273 0.000 3.260 4 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.350 4 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.350 4 G C 1.413 176.138 174.900 -0.292 0.000 1.902 4 G CA 2.222 47.020 45.100 -0.503 0.000 2.102 4 G HN 0.665 nan 8.290 nan 0.000 0.906 5 T N 0.727 115.259 114.554 -0.038 0.000 2.708 5 T HA 0.024 4.374 4.350 -0.001 0.000 0.266 5 T C 2.444 177.160 174.700 0.027 0.000 1.037 5 T CA 2.163 64.298 62.100 0.059 0.000 1.146 5 T CB -0.702 68.193 68.868 0.045 0.000 0.865 5 T HN 0.652 nan 8.240 nan 0.000 0.435 6 G N 0.396 109.180 108.800 -0.026 0.000 2.464 6 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.217 6 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.217 6 G C 1.747 176.612 174.900 -0.059 0.000 1.138 6 G CA 0.766 45.851 45.100 -0.026 0.000 0.793 6 G HN 0.509 nan 8.290 nan 0.000 0.539 7 S N 0.241 115.844 115.700 -0.163 0.000 2.446 7 S HA 0.136 4.605 4.470 -0.001 0.000 0.225 7 S C 1.820 176.291 174.600 -0.215 0.000 1.016 7 S CA -0.044 58.028 58.200 -0.214 0.000 0.943 7 S CB -0.294 62.717 63.200 -0.316 0.000 0.786 7 S HN 0.406 nan 8.310 nan 0.000 0.508 8 F N 2.201 122.152 119.950 0.001 0.000 2.134 8 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 8 F C 2.760 178.561 175.800 0.001 0.000 1.097 8 F CA 0.837 58.838 58.000 0.001 0.000 1.264 8 F CB -0.628 38.373 39.000 0.001 0.000 1.001 8 F HN 0.346 nan 8.300 nan 0.000 0.479 9 G N -0.341 108.542 108.800 0.139 0.000 2.422 9 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 9 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 9 G C 1.479 176.412 174.900 0.054 0.000 1.140 9 G CA 0.693 45.844 45.100 0.086 0.000 0.775 9 G HN 0.234 nan 8.290 nan 0.000 0.545 10 K N 0.084 120.500 120.400 0.027 0.000 1.965 10 K HA -0.114 4.205 4.320 -0.001 0.000 0.218 10 K C 2.005 178.619 176.600 0.023 0.000 1.048 10 K CA 1.287 57.581 56.287 0.012 0.000 0.960 10 K CB -0.242 32.253 32.500 -0.009 0.000 0.732 10 K HN 0.056 nan 8.250 nan 0.000 0.444 11 R N -0.945 119.571 120.500 0.027 0.000 3.951 11 R HA -0.232 4.107 4.340 -0.001 0.000 0.349 11 R C 1.095 177.415 176.300 0.033 0.000 1.245 11 R CA 1.673 57.800 56.100 0.044 0.000 1.369 11 R CB -0.719 29.633 30.300 0.085 0.000 1.848 11 R HN 0.342 nan 8.270 nan 0.000 0.581 12 R N 0.531 121.045 120.500 0.023 0.000 2.346 12 R HA 0.084 4.424 4.340 -0.001 0.000 0.199 12 R C 0.337 176.648 176.300 0.018 0.000 1.015 12 R CA 0.339 56.453 56.100 0.023 0.000 1.058 12 R CB -0.371 29.940 30.300 0.017 0.000 0.921 12 R HN 0.174 nan 8.270 nan 0.000 0.475 13 N N 1.131 119.840 118.700 0.014 0.000 2.381 13 N HA 0.258 4.997 4.740 -0.001 0.000 0.294 13 N C -1.226 174.283 175.510 -0.001 0.000 1.216 13 N CA -0.642 52.411 53.050 0.005 0.000 0.803 13 N CB 1.394 39.882 38.487 0.002 0.000 1.372 13 N HN -0.185 nan 8.380 nan 0.000 0.500 14 K N -1.060 119.331 120.400 -0.014 0.000 2.316 14 K HA 0.574 4.894 4.320 -0.001 0.000 0.251 14 K C 0.343 176.896 176.600 -0.079 0.000 0.934 14 K CA -0.772 55.497 56.287 -0.029 0.000 0.802 14 K CB 1.645 34.138 32.500 -0.013 0.000 1.171 14 K HN 0.616 nan 8.250 nan 0.000 0.426 15 T N -3.394 111.070 114.554 -0.151 0.000 3.400 15 T HA 0.096 4.446 4.350 -0.001 0.000 0.228 15 T C 0.083 174.475 174.700 -0.513 0.000 0.992 15 T CA -0.267 61.605 62.100 -0.380 0.000 1.222 15 T CB -0.516 68.012 68.868 -0.567 0.000 1.236 15 T HN 0.523 nan 8.240 nan 0.000 0.357 16 H N 3.935 122.933 119.070 -0.120 0.000 3.086 16 H HA 0.452 5.007 4.556 -0.002 0.000 0.265 16 H C 0.520 175.856 175.328 0.013 0.000 1.092 16 H CA 0.638 56.652 56.048 -0.057 0.000 1.487 16 H CB -0.099 29.626 29.762 -0.062 0.000 1.514 16 H HN 0.721 nan 8.280 nan 0.000 0.497 17 T N -0.007 114.621 114.554 0.123 0.000 2.883 17 T HA 0.389 4.738 4.350 -0.001 0.000 0.284 17 T C 0.307 175.137 174.700 0.216 0.000 1.041 17 T CA -1.176 61.014 62.100 0.150 0.000 1.007 17 T CB 1.659 70.611 68.868 0.139 0.000 1.220 17 T HN 0.382 nan 8.240 nan 0.000 0.552 18 L N 0.994 122.314 121.223 0.162 0.000 2.540 18 L HA 0.329 4.668 4.340 -0.001 0.000 0.276 18 L C 0.384 177.338 176.870 0.140 0.000 1.212 18 L CA -0.462 54.454 54.840 0.126 0.000 0.893 18 L CB 0.098 42.191 42.059 0.056 0.000 1.138 18 L HN 0.983 nan 8.230 nan 0.000 0.491 19 C N 4.587 123.927 119.300 0.068 0.000 2.539 19 C HA 0.256 4.715 4.460 -0.001 0.000 0.392 19 C C 1.674 176.501 174.990 -0.272 0.000 1.269 19 C CA -0.566 58.352 59.018 -0.166 0.000 2.250 19 C CB 0.978 28.640 27.740 -0.129 0.000 2.584 19 C HN 0.839 nan 8.230 nan 0.000 0.589 20 V N 5.020 124.626 119.914 -0.513 0.000 2.346 20 V HA -0.072 4.047 4.120 -0.001 0.000 0.244 20 V C 2.603 178.408 176.094 -0.481 0.000 1.037 20 V CA 1.943 63.979 62.300 -0.441 0.000 1.029 20 V CB -0.871 30.653 31.823 -0.498 0.000 0.663 20 V HN 0.936 nan 8.190 nan 0.000 0.454 21 R N 0.324 120.360 120.500 -0.774 0.000 2.091 21 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 21 R C 2.167 178.314 176.300 -0.255 0.000 1.136 21 R CA 2.352 58.152 56.100 -0.501 0.000 0.959 21 R CB -0.289 29.731 30.300 -0.466 0.000 0.856 21 R HN 0.727 nan 8.270 nan 0.000 0.437 22 C N -3.411 115.760 119.300 -0.214 0.000 3.364 22 C HA 0.539 4.998 4.460 -0.001 0.000 0.340 22 C C 1.322 176.261 174.990 -0.085 0.000 1.336 22 C CA 0.049 58.999 59.018 -0.114 0.000 1.778 22 C CB 0.121 27.820 27.740 -0.068 0.000 2.398 22 C HN 0.615 nan 8.230 nan 0.000 0.667 23 G N 1.383 110.125 108.800 -0.096 0.000 2.160 23 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.244 23 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.244 23 G C -0.233 174.651 174.900 -0.026 0.000 1.022 23 G CA 0.196 45.259 45.100 -0.062 0.000 0.741 23 G HN 0.777 nan 8.290 nan 0.000 0.508 24 R N -0.659 119.835 120.500 -0.010 0.000 2.574 24 R HA 0.450 4.789 4.340 -0.001 0.000 0.288 24 R C 0.290 176.622 176.300 0.053 0.000 1.004 24 R CA -1.079 55.030 56.100 0.015 0.000 0.895 24 R CB 1.465 31.773 30.300 0.015 0.000 1.191 24 R HN 0.177 nan 8.270 nan 0.000 0.444 25 R N 1.891 122.427 120.500 0.060 0.000 2.498 25 R HA 0.029 4.368 4.340 -0.001 0.000 0.334 25 R C -0.705 175.663 176.300 0.113 0.000 1.106 25 R CA 0.813 56.968 56.100 0.093 0.000 0.995 25 R CB 0.145 30.487 30.300 0.069 0.000 0.989 25 R HN 0.748 nan 8.270 nan 0.000 0.455 26 S N 3.496 119.308 115.700 0.187 0.000 2.474 26 S HA -0.010 4.459 4.470 -0.001 0.000 0.223 26 S C -0.866 173.951 174.600 0.362 0.000 0.880 26 S CA -0.590 57.725 58.200 0.191 0.000 1.579 26 S CB -0.081 63.193 63.200 0.123 0.000 1.264 26 S HN 0.564 nan 8.310 nan 0.000 0.616 27 F N 4.468 124.541 119.950 0.206 0.000 2.438 27 F HA 0.379 4.905 4.527 -0.001 0.000 0.360 27 F C 0.313 176.261 175.800 0.247 0.000 1.118 27 F CA -0.525 57.610 58.000 0.224 0.000 1.164 27 F CB -0.088 39.007 39.000 0.158 0.000 1.131 27 F HN 0.247 nan 8.300 nan 0.000 0.527 28 H N 7.283 126.126 119.070 -0.378 0.000 3.067 28 H HA 0.136 4.691 4.556 -0.002 0.000 0.265 28 H C 0.954 175.797 175.328 -0.809 0.000 1.234 28 H CA -0.547 55.160 56.048 -0.568 0.000 1.452 28 H CB 0.624 30.273 29.762 -0.188 0.000 1.527 28 H HN 0.854 nan 8.280 nan 0.000 0.486 29 L N 4.038 124.953 121.223 -0.513 0.000 1.994 29 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 29 L C 2.189 178.891 176.870 -0.281 0.000 1.071 29 L CA 1.581 56.112 54.840 -0.515 0.000 0.745 29 L CB -0.390 41.555 42.059 -0.190 0.000 0.892 29 L HN 0.748 nan 8.230 nan 0.000 0.431 30 Q N -0.249 119.467 119.800 -0.140 0.000 2.344 30 Q HA -0.068 4.271 4.340 -0.001 0.000 0.212 30 Q C 0.421 176.310 176.000 -0.184 0.000 0.943 30 Q CA 0.617 56.352 55.803 -0.113 0.000 0.955 30 Q CB -0.248 28.457 28.738 -0.054 0.000 1.000 30 Q HN 0.576 nan 8.270 nan 0.000 0.488 31 K N -0.106 120.083 120.400 -0.351 0.000 2.582 31 K HA 0.090 4.410 4.320 -0.001 0.000 0.204 31 K C -0.227 176.170 176.600 -0.339 0.000 1.221 31 K CA -0.133 55.862 56.287 -0.486 0.000 1.048 31 K CB 0.755 32.637 32.500 -1.030 0.000 1.011 31 K HN 0.067 nan 8.250 nan 0.000 0.597 32 S N 2.329 117.873 115.700 -0.260 0.000 3.280 32 S HA -0.170 4.299 4.470 -0.001 0.000 0.349 32 S C -0.450 174.238 174.600 0.146 0.000 0.936 32 S CA 1.032 59.209 58.200 -0.038 0.000 1.301 32 S CB -1.195 62.052 63.200 0.079 0.000 0.907 32 S HN 0.475 nan 8.310 nan 0.000 0.516 33 T N 0.139 114.771 114.554 0.130 0.000 2.982 33 T HA 0.505 4.855 4.350 -0.001 0.000 0.321 33 T C -0.472 174.516 174.700 0.481 0.000 1.229 33 T CA -0.678 61.596 62.100 0.289 0.000 1.044 33 T CB 1.419 70.365 68.868 0.129 0.000 1.184 33 T HN 0.417 nan 8.240 nan 0.000 0.477 34 C N 2.885 122.506 119.300 0.536 0.000 2.341 34 C HA 0.713 5.173 4.460 -0.001 0.000 0.338 34 C C 1.238 176.413 174.990 0.308 0.000 1.257 34 C CA -0.265 59.047 59.018 0.490 0.000 1.883 34 C CB 0.196 28.174 27.740 0.397 0.000 2.334 34 C HN 1.027 nan 8.230 nan 0.000 0.524 35 S N 3.127 118.984 115.700 0.262 0.000 2.577 35 S HA 0.254 4.724 4.470 -0.001 0.000 0.239 35 S C 0.352 175.038 174.600 0.144 0.000 1.236 35 S CA -0.132 58.185 58.200 0.195 0.000 1.233 35 S CB 0.448 63.741 63.200 0.155 0.000 0.908 35 S HN 0.834 nan 8.310 nan 0.000 0.493 36 S N -0.257 115.525 115.700 0.136 0.000 2.551 36 S HA 0.143 4.612 4.470 -0.001 0.000 0.276 36 S C 0.827 175.453 174.600 0.044 0.000 1.051 36 S CA 0.439 58.686 58.200 0.079 0.000 1.377 36 S CB -0.145 63.093 63.200 0.063 0.000 1.208 36 S HN 0.976 nan 8.310 nan 0.000 0.656 37 C N -0.482 118.857 119.300 0.065 0.000 4.822 37 C HA 0.655 5.114 4.460 -0.001 0.000 0.440 37 C C 0.973 175.997 174.990 0.057 0.000 1.635 37 C CA 0.107 59.140 59.018 0.026 0.000 2.123 37 C CB -0.171 27.567 27.740 -0.004 0.000 3.091 37 C HN 1.212 nan 8.230 nan 0.000 0.603 38 G N 0.658 109.537 108.800 0.131 0.000 3.285 38 G HA2 0.178 4.137 3.960 -0.001 0.000 0.685 38 G HA3 0.178 4.137 3.960 -0.001 0.000 0.685 38 G C -1.256 173.788 174.900 0.240 0.000 0.938 38 G CA 0.324 45.524 45.100 0.166 0.000 0.778 38 G HN 1.986 nan 8.290 nan 0.000 0.515 39 Y N 3.376 123.728 120.300 0.086 0.000 2.243 39 Y HA 0.448 4.997 4.550 -0.001 0.000 0.315 39 Y C -2.634 173.328 175.900 0.104 0.000 1.286 39 Y CA -1.314 56.800 58.100 0.024 0.000 1.230 39 Y CB 1.626 40.030 38.460 -0.094 0.000 1.295 39 Y HN 0.587 nan 8.280 nan 0.000 0.401 40 P HA 0.428 nan 4.420 nan 0.000 0.264 40 P C -1.227 176.049 177.300 -0.040 0.000 1.179 40 P CA 1.040 63.982 63.100 -0.263 0.000 0.763 40 P CB 0.599 32.172 31.700 -0.212 0.000 0.806 41 A N 1.809 124.618 122.820 -0.018 0.000 2.538 41 A HA 0.488 4.807 4.320 -0.001 0.000 0.306 41 A C 0.622 178.222 177.584 0.027 0.000 0.999 41 A CA 0.020 52.074 52.037 0.028 0.000 0.829 41 A CB -0.333 18.707 19.000 0.066 0.000 1.143 41 A HN 0.387 nan 8.150 nan 0.000 0.378 42 A N 2.067 124.897 122.820 0.017 0.000 1.873 42 A HA 0.244 4.563 4.320 -0.001 0.000 0.215 42 A C 1.271 178.865 177.584 0.017 0.000 1.186 42 A CA 1.803 53.848 52.037 0.014 0.000 0.616 42 A CB -0.234 18.771 19.000 0.008 0.000 0.823 42 A HN 1.433 nan 8.150 nan 0.000 0.442 43 R N -0.846 119.660 120.500 0.011 0.000 2.668 43 R HA 0.705 5.044 4.340 -0.001 0.000 0.279 43 R C -0.379 175.914 176.300 -0.012 0.000 0.976 43 R CA -0.755 55.343 56.100 -0.003 0.000 0.978 43 R CB 1.082 31.376 30.300 -0.011 0.000 1.133 43 R HN 0.256 nan 8.270 nan 0.000 0.484 44 I N 2.034 122.587 120.570 -0.029 0.000 2.588 44 I HA 0.074 4.243 4.170 -0.001 0.000 0.283 44 I C 0.311 176.364 176.117 -0.107 0.000 1.119 44 I CA -0.371 60.901 61.300 -0.047 0.000 1.419 44 I CB 0.517 38.489 38.000 -0.048 0.000 1.394 44 I HN 0.706 nan 8.210 nan 0.000 0.562 45 R N 7.783 128.203 120.500 -0.134 0.000 2.483 45 R HA 0.089 4.428 4.340 -0.001 0.000 0.329 45 R C -1.028 175.046 176.300 -0.376 0.000 0.961 45 R CA 0.392 56.322 56.100 -0.283 0.000 1.041 45 R CB 0.194 30.385 30.300 -0.182 0.000 0.930 45 R HN 0.557 nan 8.270 nan 0.000 0.413 46 K N 4.593 124.678 120.400 -0.525 0.000 2.426 46 K HA 0.266 4.585 4.320 -0.001 0.000 0.254 46 K C -1.568 174.579 176.600 -0.755 0.000 0.936 46 K CA -0.785 55.216 56.287 -0.476 0.000 0.801 46 K CB 1.923 34.266 32.500 -0.262 0.000 1.139 46 K HN 0.327 nan 8.250 nan 0.000 0.424 47 Y N 1.014 121.129 120.300 -0.308 0.000 2.376 47 Y HA 0.284 4.834 4.550 -0.001 0.000 0.340 47 Y C 0.285 175.792 175.900 -0.656 0.000 0.965 47 Y CA -1.333 56.434 58.100 -0.555 0.000 1.078 47 Y CB 1.568 39.428 38.460 -1.001 0.000 1.193 47 Y HN 0.497 nan 8.280 nan 0.000 0.452 48 N N 3.832 122.376 118.700 -0.260 0.000 2.699 48 N HA 0.104 4.843 4.740 -0.001 0.000 0.317 48 N C -0.171 175.339 175.510 0.001 0.000 1.661 48 N CA 0.003 52.983 53.050 -0.117 0.000 0.979 48 N CB 0.262 38.737 38.487 -0.020 0.000 1.329 48 N HN 0.951 nan 8.380 nan 0.000 0.497 49 W N -1.416 119.938 121.300 0.090 0.000 1.868 49 W HA 0.192 4.852 4.660 -0.001 0.000 0.203 49 W C -0.831 175.721 176.519 0.055 0.000 0.857 49 W CA -0.353 57.025 57.345 0.055 0.000 0.992 49 W CB -0.577 28.904 29.460 0.034 0.000 0.847 49 W HN -0.107 nan 8.180 nan 0.000 0.579 50 S N 3.367 118.788 115.700 -0.466 0.000 2.473 50 S HA 0.354 4.823 4.470 -0.001 0.000 0.312 50 S C 0.956 175.467 174.600 -0.149 0.000 1.087 50 S CA -0.191 57.837 58.200 -0.287 0.000 1.077 50 S CB 1.122 63.881 63.200 -0.735 0.000 1.065 50 S HN 0.142 nan 8.310 nan 0.000 0.510 51 V N 2.647 122.562 119.914 0.001 0.000 5.547 51 V HA 0.118 4.237 4.120 -0.001 0.000 0.179 51 V C 2.063 178.154 176.094 -0.006 0.000 1.408 51 V CA 0.182 62.485 62.300 0.004 0.000 1.009 51 V CB -0.828 31.017 31.823 0.038 0.000 1.329 51 V HN 0.664 nan 8.190 nan 0.000 0.358 52 K N 1.744 122.150 120.400 0.010 0.000 2.001 52 K HA -0.101 4.218 4.320 -0.001 0.000 0.214 52 K C 2.178 178.772 176.600 -0.010 0.000 1.050 52 K CA 2.162 58.448 56.287 -0.001 0.000 0.934 52 K CB -1.317 31.189 32.500 0.009 0.000 0.718 52 K HN 0.666 nan 8.250 nan 0.000 0.443 53 A N 1.105 123.922 122.820 -0.005 0.000 1.877 53 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 53 A C 2.332 179.904 177.584 -0.021 0.000 1.186 53 A CA 1.683 53.714 52.037 -0.010 0.000 0.620 53 A CB -0.726 18.273 19.000 -0.001 0.000 0.822 53 A HN 0.434 nan 8.150 nan 0.000 0.443 54 I N -0.346 120.209 120.570 -0.026 0.000 2.286 54 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 54 I C 2.294 178.370 176.117 -0.070 0.000 1.115 54 I CA 1.914 63.187 61.300 -0.045 0.000 1.392 54 I CB -0.399 37.574 38.000 -0.045 0.000 1.065 54 I HN 0.364 nan 8.210 nan 0.000 0.418 55 R N 0.696 121.150 120.500 -0.076 0.000 2.073 55 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 55 R C 2.278 178.540 176.300 -0.065 0.000 1.134 55 R CA 1.533 57.582 56.100 -0.085 0.000 0.952 55 R CB -0.467 29.790 30.300 -0.072 0.000 0.850 55 R HN 0.179 nan 8.270 nan 0.000 0.433 56 R N 0.945 121.416 120.500 -0.047 0.000 2.096 56 R HA -0.067 4.273 4.340 -0.001 0.000 0.235 56 R C 2.177 178.453 176.300 -0.040 0.000 1.127 56 R CA 1.661 57.738 56.100 -0.039 0.000 0.968 56 R CB -0.490 29.793 30.300 -0.029 0.000 0.861 56 R HN 0.352 nan 8.270 nan 0.000 0.440 57 K N -0.297 120.079 120.400 -0.041 0.000 2.057 57 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 57 K C 1.891 178.463 176.600 -0.047 0.000 1.049 57 K CA 1.847 58.111 56.287 -0.039 0.000 0.931 57 K CB -0.049 32.430 32.500 -0.035 0.000 0.714 57 K HN 0.137 nan 8.250 nan 0.000 0.440 58 T N 0.244 114.762 114.554 -0.061 0.000 3.055 58 T HA -0.048 4.301 4.350 -0.001 0.000 0.265 58 T C 1.665 176.323 174.700 -0.070 0.000 1.111 58 T CA 1.155 63.211 62.100 -0.074 0.000 1.118 58 T CB -0.087 68.717 68.868 -0.106 0.000 0.909 58 T HN 0.235 nan 8.240 nan 0.000 0.501 59 T N 0.776 115.294 114.554 -0.060 0.000 2.821 59 T HA 0.288 4.637 4.350 -0.001 0.000 0.267 59 T C 1.322 175.996 174.700 -0.043 0.000 1.046 59 T CA 0.894 62.964 62.100 -0.050 0.000 1.139 59 T CB -0.718 68.124 68.868 -0.044 0.000 0.871 59 T HN 0.712 nan 8.240 nan 0.000 0.454 60 G N -0.196 108.580 108.800 -0.041 0.000 2.860 60 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.553 60 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.553 60 G C 0.345 175.227 174.900 -0.029 0.000 1.439 60 G CA 0.273 45.352 45.100 -0.034 0.000 0.879 60 G HN 0.449 nan 8.290 nan 0.000 0.545 61 T N -1.651 112.888 114.554 -0.025 0.000 3.852 61 T HA 0.296 4.645 4.350 -0.001 0.000 0.302 61 T C 1.577 176.266 174.700 -0.018 0.000 0.887 61 T CA 1.405 63.492 62.100 -0.022 0.000 0.826 61 T CB -0.752 68.103 68.868 -0.023 0.000 1.185 61 T HN 1.976 nan 8.240 nan 0.000 0.787 62 G N 2.556 111.346 108.800 -0.018 0.000 3.337 62 G HA2 0.222 4.181 3.960 -0.001 0.000 0.246 62 G HA3 0.222 4.181 3.960 -0.001 0.000 0.246 62 G C 0.729 175.624 174.900 -0.009 0.000 1.131 62 G CA -0.553 44.538 45.100 -0.014 0.000 0.773 62 G HN 0.496 nan 8.290 nan 0.000 0.544 63 R N -0.370 120.127 120.500 -0.006 0.000 2.862 63 R HA 0.106 4.445 4.340 -0.001 0.000 0.267 63 R C 0.751 177.061 176.300 0.017 0.000 0.995 63 R CA -0.005 56.096 56.100 0.003 0.000 1.140 63 R CB 0.184 30.485 30.300 0.002 0.000 1.031 63 R HN 0.130 nan 8.270 nan 0.000 0.459 64 M N 0.044 119.660 119.600 0.027 0.000 2.094 64 M HA -0.003 4.476 4.480 -0.001 0.000 0.256 64 M C 1.757 178.109 176.300 0.086 0.000 1.096 64 M CA 1.764 57.096 55.300 0.053 0.000 1.133 64 M CB -0.237 32.391 32.600 0.047 0.000 1.284 64 M HN 0.836 nan 8.290 nan 0.000 0.424 65 R N -2.156 118.385 120.500 0.070 0.000 3.594 65 R HA -0.323 4.016 4.340 -0.001 0.000 0.317 65 R C 1.611 177.987 176.300 0.127 0.000 0.681 65 R CA 1.767 57.909 56.100 0.070 0.000 1.656 65 R CB -1.811 28.517 30.300 0.047 0.000 1.720 65 R HN 0.473 nan 8.270 nan 0.000 0.480 66 Y N 1.026 121.348 120.300 0.037 0.000 2.181 66 Y HA -0.057 4.492 4.550 -0.001 0.000 0.288 66 Y C 2.330 178.259 175.900 0.049 0.000 1.146 66 Y CA 2.444 60.584 58.100 0.067 0.000 1.164 66 Y CB -0.214 38.273 38.460 0.045 0.000 0.982 66 Y HN 0.198 nan 8.280 nan 0.000 0.515 67 M N -0.827 118.795 119.600 0.037 0.000 2.086 67 M HA -0.231 4.249 4.480 -0.001 0.000 0.261 67 M C 2.277 178.504 176.300 -0.122 0.000 1.067 67 M CA 1.492 56.759 55.300 -0.054 0.000 1.116 67 M CB -0.421 32.194 32.600 0.024 0.000 1.348 67 M HN 0.106 nan 8.290 nan 0.000 0.407 68 R N -0.314 120.139 120.500 -0.077 0.000 2.096 68 R HA -0.192 4.148 4.340 -0.001 0.000 0.240 68 R C 2.117 178.319 176.300 -0.162 0.000 1.139 68 R CA 1.625 57.661 56.100 -0.106 0.000 0.952 68 R CB -1.455 28.812 30.300 -0.054 0.000 0.854 68 R HN 0.590 nan 8.270 nan 0.000 0.436 69 H N 0.268 119.218 119.070 -0.201 0.000 2.319 69 H HA -0.098 4.457 4.556 -0.001 0.000 0.299 69 H C 1.947 177.096 175.328 -0.298 0.000 1.092 69 H CA 1.996 57.920 56.048 -0.206 0.000 1.302 69 H CB 0.275 29.968 29.762 -0.117 0.000 1.373 69 H HN -0.055 nan 8.280 nan 0.000 0.497 70 V N 1.493 121.057 119.914 -0.583 0.000 2.287 70 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 70 V C -0.544 175.118 176.094 -0.720 0.000 1.053 70 V CA 2.035 63.989 62.300 -0.577 0.000 1.027 70 V CB -1.339 30.193 31.823 -0.485 0.000 0.646 70 V HN 0.407 nan 8.190 nan 0.000 0.447 71 P HA -0.176 nan 4.420 nan 0.000 0.215 71 P C 1.790 178.512 177.300 -0.965 0.000 1.157 71 P CA 1.588 63.703 63.100 -1.642 0.000 0.868 71 P CB -0.106 31.029 31.700 -0.941 0.000 0.788 72 R N -0.128 120.036 120.500 -0.558 0.000 2.083 72 R HA -0.163 4.176 4.340 -0.001 0.000 0.237 72 R C 2.447 178.566 176.300 -0.302 0.000 1.137 72 R CA 1.640 57.543 56.100 -0.329 0.000 0.951 72 R CB -0.480 29.710 30.300 -0.184 0.000 0.851 72 R HN -0.062 nan 8.270 nan 0.000 0.434 73 R N -0.184 120.068 120.500 -0.414 0.000 2.083 73 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 73 R C 2.278 178.510 176.300 -0.113 0.000 1.137 73 R CA 2.256 58.185 56.100 -0.285 0.000 0.951 73 R CB -0.491 29.570 30.300 -0.399 0.000 0.851 73 R HN 0.381 nan 8.270 nan 0.000 0.434 74 F N -0.307 119.564 119.950 -0.131 0.000 2.046 74 F HA -0.078 4.448 4.527 -0.001 0.000 0.297 74 F C 1.273 177.047 175.800 -0.044 0.000 1.123 74 F CA 1.395 59.349 58.000 -0.077 0.000 1.199 74 F CB -0.353 38.609 39.000 -0.064 0.000 0.972 74 F HN -0.001 nan 8.300 nan 0.000 0.474 75 K N -1.272 119.195 120.400 0.111 0.000 3.409 75 K HA -0.216 4.104 4.320 -0.001 0.000 0.416 75 K C 1.192 177.915 176.600 0.204 0.000 0.454 75 K CA 0.897 57.238 56.287 0.089 0.000 1.833 75 K CB -1.982 30.555 32.500 0.061 0.000 0.856 75 K HN 0.392 nan 8.250 nan 0.000 0.446 76 S N 1.220 117.129 115.700 0.348 0.000 2.550 76 S HA -0.027 4.442 4.470 -0.001 0.000 0.226 76 S C 0.960 175.741 174.600 0.300 0.000 1.418 76 S CA 0.866 59.243 58.200 0.293 0.000 1.057 76 S CB -0.059 63.260 63.200 0.198 0.000 0.743 76 S HN 0.595 nan 8.310 nan 0.000 0.458 77 N N -1.037 117.784 118.700 0.202 0.000 1.973 77 N HA 0.074 4.813 4.740 -0.001 0.000 0.219 77 N C -1.375 173.914 175.510 -0.369 0.000 1.447 77 N CA -0.029 52.997 53.050 -0.040 0.000 0.825 77 N CB -0.375 38.037 38.487 -0.126 0.000 1.096 77 N HN 0.353 nan 8.380 nan 0.000 0.595 78 F N 1.491 121.381 119.950 -0.100 0.000 2.561 78 F HA 0.697 5.223 4.527 -0.001 0.000 0.321 78 F C 0.281 175.993 175.800 -0.148 0.000 1.065 78 F CA -0.740 57.201 58.000 -0.098 0.000 0.934 78 F CB 2.053 41.017 39.000 -0.060 0.000 1.215 78 F HN -0.054 nan 8.300 nan 0.000 0.471 79 R N 1.852 122.387 120.500 0.058 0.000 2.508 79 R HA 0.414 4.753 4.340 -0.001 0.000 0.283 79 R C -1.723 174.590 176.300 0.023 0.000 1.120 79 R CA -0.244 55.850 56.100 -0.010 0.000 0.958 79 R CB 1.357 31.600 30.300 -0.096 0.000 1.215 79 R HN 0.602 nan 8.270 nan 0.000 0.427 80 E N 1.910 122.122 120.200 0.021 0.000 2.359 80 E HA 0.738 5.087 4.350 -0.001 0.000 0.266 80 E C -0.996 175.601 176.600 -0.006 0.000 0.920 80 E CA -0.295 56.112 56.400 0.011 0.000 0.788 80 E CB 2.118 31.827 29.700 0.015 0.000 1.279 80 E HN 0.883 nan 8.360 nan 0.000 0.438 81 G N 0.113 108.909 108.800 -0.007 0.000 3.101 81 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.672 81 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.672 81 G C -0.177 174.716 174.900 -0.011 0.000 1.331 81 G CA -0.040 45.054 45.100 -0.010 0.000 0.925 81 G HN 0.517 nan 8.290 nan 0.000 0.596 82 T N -1.738 112.811 114.554 -0.008 0.000 3.567 82 T HA 0.375 4.724 4.350 -0.001 0.000 0.314 82 T C -0.020 174.676 174.700 -0.006 0.000 0.942 82 T CA -0.279 61.816 62.100 -0.007 0.000 0.997 82 T CB 0.621 69.485 68.868 -0.006 0.000 1.205 82 T HN 0.541 nan 8.240 nan 0.000 0.518 83 E N 2.200 122.396 120.200 -0.006 0.000 2.354 83 E HA 0.587 4.936 4.350 -0.001 0.000 0.269 83 E C 0.374 176.971 176.600 -0.004 0.000 1.036 83 E CA 0.153 56.550 56.400 -0.005 0.000 0.876 83 E CB 1.017 30.713 29.700 -0.005 0.000 1.009 83 E HN 0.858 nan 8.360 nan 0.000 0.416 84 A N 1.988 124.806 122.820 -0.003 0.000 3.344 84 A HA 0.013 4.332 4.320 -0.001 0.000 0.301 84 A C -0.410 177.173 177.584 -0.002 0.000 1.145 84 A CA 0.042 52.078 52.037 -0.003 0.000 0.709 84 A CB -1.763 17.235 19.000 -0.002 0.000 1.472 84 A HN 0.473 nan 8.150 nan 0.000 0.370 85 T N 0.290 114.842 114.554 -0.002 0.000 2.982 85 T HA 0.821 5.170 4.350 -0.001 0.000 0.321 85 T C -1.078 173.621 174.700 -0.002 0.000 1.229 85 T CA 0.283 62.382 62.100 -0.002 0.000 1.044 85 T CB 1.710 70.577 68.868 -0.002 0.000 1.184 85 T HN 1.806 nan 8.240 nan 0.000 0.477 86 P HA 0.492 nan 4.420 nan 0.000 0.256 86 P C 0.512 177.811 177.300 -0.002 0.000 1.173 86 P CA 0.892 63.991 63.100 -0.002 0.000 0.768 86 P CB -0.236 nan 31.700 nan 0.000 0.758 87 R N 0.060 120.559 120.500 -0.002 0.000 1.980 87 R HA 0.444 4.784 4.340 -0.001 0.000 0.055 87 R C 0.913 177.212 176.300 -0.002 0.000 0.677 87 R CA 1.137 57.236 56.100 -0.002 0.000 2.160 87 R CB -0.989 nan 30.300 nan 0.000 0.954 87 R HN 1.137 nan 8.270 nan 0.000 0.527 88 K N 0.859 121.258 120.400 -0.002 0.000 2.265 88 K HA 0.858 5.177 4.320 -0.001 0.000 0.267 88 K C 0.629 177.228 176.600 -0.002 0.000 0.994 88 K CA 0.611 56.897 56.287 -0.002 0.000 0.860 88 K CB 0.993 nan 32.500 nan 0.000 1.099 88 K HN 1.516 nan 8.250 nan 0.000 0.448 89 R N 0.014 120.513 120.500 -0.002 0.000 5.457 89 R HA 0.731 5.070 4.340 -0.001 0.000 0.053 89 R C 0.777 177.076 176.300 -0.003 0.000 0.751 89 R CA 1.641 57.740 56.100 -0.003 0.000 1.401 89 R CB -0.679 nan 30.300 nan 0.000 1.254 89 R HN 2.109 nan 8.270 nan 0.000 0.405 90 A N -1.100 121.718 122.820 -0.003 0.000 2.503 90 A HA 0.637 4.956 4.320 -0.001 0.000 0.208 90 A C 0.512 178.094 177.584 -0.004 0.000 2.086 90 A CA 0.917 52.952 52.037 -0.004 0.000 1.519 90 A CB -0.238 nan 19.000 nan 0.000 0.877 90 A HN 1.851 nan 8.150 nan 0.000 0.589 91 A N -0.305 122.513 122.820 -0.003 0.000 2.589 91 A HA 0.792 5.111 4.320 -0.001 0.000 0.283 91 A C 0.518 178.100 177.584 -0.002 0.000 1.187 91 A CA 0.769 52.804 52.037 -0.003 0.000 0.957 91 A CB -0.104 nan 19.000 nan 0.000 1.175 91 A HN 2.030 nan 8.150 nan 0.000 0.532 92 A N -0.623 122.196 122.820 -0.002 0.000 2.518 92 A HA 0.747 5.066 4.320 -0.001 0.000 0.295 92 A C -0.108 177.475 177.584 -0.002 0.000 1.052 92 A CA 0.213 52.249 52.037 -0.002 0.000 0.824 92 A CB -0.044 nan 19.000 nan 0.000 1.325 92 A HN 2.125 nan 8.150 nan 0.000 0.394 93 A N 0.654 123.473 122.820 -0.002 0.000 2.778 93 A HA 0.456 4.775 4.320 -0.001 0.000 0.364 93 A C 0.223 177.806 177.584 -0.002 0.000 1.092 93 A CA 0.874 52.910 52.037 -0.002 0.000 0.645 93 A CB -2.228 nan 19.000 nan 0.000 1.907 93 A HN 2.744 nan 8.150 nan 0.000 0.367 94 N N 0.000 118.699 118.700 -0.002 0.000 1.763 94 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 94 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 94 N CB 0.000 nan 38.487 nan 0.000 1.341 94 N HN 0.000 nan 8.380 nan 0.000 0.667