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 2wro_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.721 174.700 0.035 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 4 A N 1.779 124.636 122.820 0.062 0.000 1.920 4 A HA 0.256 4.575 4.320 -0.001 0.000 0.204 4 A C 0.598 178.199 177.584 0.028 0.000 1.850 4 A CA -0.127 51.948 52.037 0.063 0.000 1.593 4 A CB -0.751 18.331 19.000 0.137 0.000 1.470 4 A HN 0.586 nan 8.150 nan 0.000 0.377 5 Y N 2.285 122.578 120.300 -0.011 0.000 2.517 5 Y HA 0.128 4.678 4.550 -0.000 0.000 0.281 5 Y C 0.518 176.405 175.900 -0.021 0.000 1.125 5 Y CA 0.828 58.925 58.100 -0.006 0.000 1.283 5 Y CB 0.473 38.935 38.460 0.002 0.000 1.042 5 Y HN 0.282 nan 8.280 nan 0.000 0.547 6 D N 0.281 120.736 120.400 0.092 0.000 2.636 6 D HA -0.010 4.629 4.640 -0.001 0.000 0.256 6 D C 1.063 177.354 176.300 -0.014 0.000 1.280 6 D CA 0.488 54.498 54.000 0.018 0.000 0.910 6 D CB 0.241 41.020 40.800 -0.035 0.000 1.045 6 D HN 0.240 nan 8.370 nan 0.000 0.472 7 V N -0.931 118.975 119.914 -0.015 0.000 3.251 7 V HA 0.050 4.170 4.120 -0.001 0.000 0.239 7 V C 1.147 177.212 176.094 -0.048 0.000 1.332 7 V CA -0.074 62.217 62.300 -0.016 0.000 1.224 7 V CB 0.410 32.211 31.823 -0.037 0.000 1.004 7 V HN 0.008 nan 8.190 nan 0.000 0.464 8 I N 2.103 122.589 120.570 -0.139 0.000 3.525 8 I HA 0.162 4.331 4.170 -0.001 0.000 0.311 8 I C 1.585 177.640 176.117 -0.102 0.000 1.329 8 I CA 0.247 61.387 61.300 -0.267 0.000 1.382 8 I CB -0.927 36.730 38.000 -0.572 0.000 1.328 8 I HN 0.174 nan 8.210 nan 0.000 0.493 9 L N 0.769 122.005 121.223 0.021 0.000 2.173 9 L HA -0.360 3.980 4.340 -0.001 0.000 0.239 9 L C 1.367 178.312 176.870 0.125 0.000 1.123 9 L CA 2.040 56.930 54.840 0.084 0.000 0.847 9 L CB -0.821 41.308 42.059 0.116 0.000 0.940 9 L HN 0.597 nan 8.230 nan 0.000 0.450 10 A N -2.074 120.894 122.820 0.247 0.000 2.525 10 A HA 0.799 5.118 4.320 -0.001 0.000 0.291 10 A C -2.577 175.216 177.584 0.348 0.000 1.268 10 A CA -0.795 51.441 52.037 0.330 0.000 0.712 10 A CB 1.350 20.616 19.000 0.444 0.000 1.320 10 A HN 0.060 nan 8.150 nan 0.000 0.456 11 P HA 0.430 nan 4.420 nan 0.000 0.288 11 P C 1.118 178.517 177.300 0.165 0.000 1.300 11 P CA 0.306 63.609 63.100 0.339 0.000 0.910 11 P CB 1.581 33.491 31.700 0.349 0.000 1.256 12 V N 0.142 120.093 119.914 0.061 0.000 2.232 12 V HA -0.280 3.840 4.120 -0.001 0.000 0.251 12 V C 1.158 177.193 176.094 -0.099 0.000 1.048 12 V CA 1.715 63.893 62.300 -0.204 0.000 1.029 12 V CB -2.310 29.390 31.823 -0.205 0.000 0.658 12 V HN 0.542 nan 8.190 nan 0.000 0.464 13 L N 1.460 122.733 121.223 0.084 0.000 3.634 13 L HA -0.086 4.254 4.340 -0.001 0.000 0.647 13 L C -0.174 176.596 176.870 -0.168 0.000 1.199 13 L CA 0.433 55.359 54.840 0.144 0.000 1.027 13 L CB -2.611 39.608 42.059 0.268 0.000 1.511 13 L HN 1.259 nan 8.230 nan 0.000 0.855 14 S N -2.545 112.710 115.700 -0.742 0.000 2.744 14 S HA 0.314 4.784 4.470 -0.001 0.000 0.284 14 S C 0.164 174.273 174.600 -0.818 0.000 0.979 14 S CA -0.494 57.362 58.200 -0.573 0.000 0.870 14 S CB 1.724 64.754 63.200 -0.283 0.000 1.094 14 S HN 0.238 nan 8.310 nan 0.000 0.458 15 E N 1.794 121.745 120.200 -0.415 0.000 2.028 15 E HA -0.202 4.148 4.350 -0.001 0.000 0.217 15 E C 1.726 178.157 176.600 -0.281 0.000 1.039 15 E CA 2.311 58.553 56.400 -0.265 0.000 0.882 15 E CB -0.281 29.350 29.700 -0.114 0.000 0.794 15 E HN 0.711 nan 8.360 nan 0.000 0.488 16 K N -0.426 119.839 120.400 -0.226 0.000 2.286 16 K HA -0.206 4.114 4.320 -0.001 0.000 0.203 16 K C 1.732 178.147 176.600 -0.308 0.000 1.045 16 K CA 1.081 57.240 56.287 -0.213 0.000 0.935 16 K CB -0.189 32.209 32.500 -0.170 0.000 0.737 16 K HN 0.206 nan 8.250 nan 0.000 0.460 17 A N 0.849 123.416 122.820 -0.422 0.000 1.821 17 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 17 A C 1.793 179.015 177.584 -0.604 0.000 1.216 17 A CA 1.557 53.282 52.037 -0.520 0.000 0.615 17 A CB -1.179 17.471 19.000 -0.582 0.000 0.862 17 A HN 0.347 nan 8.150 nan 0.000 0.450 18 Y N 0.017 120.039 120.300 -0.462 0.000 2.069 18 Y HA -0.198 4.352 4.550 -0.001 0.000 0.278 18 Y C 2.958 178.462 175.900 -0.660 0.000 1.175 18 Y CA 0.544 58.221 58.100 -0.705 0.000 1.134 18 Y CB -1.646 36.845 38.460 0.051 0.000 0.965 18 Y HN 0.356 nan 8.280 nan 0.000 0.498 19 A N 0.668 123.403 122.820 -0.141 0.000 2.054 19 A HA -0.322 3.997 4.320 -0.001 0.000 0.225 19 A C 2.576 180.044 177.584 -0.193 0.000 1.209 19 A CA 2.389 54.360 52.037 -0.111 0.000 0.678 19 A CB -1.669 17.259 19.000 -0.120 0.000 0.823 19 A HN 0.592 nan 8.150 nan 0.000 0.484 20 G N -2.407 106.168 108.800 -0.375 0.000 2.534 20 G HA2 0.009 3.968 3.960 -0.001 0.000 0.217 20 G HA3 0.009 3.968 3.960 -0.001 0.000 0.217 20 G C 1.147 175.844 174.900 -0.338 0.000 1.128 20 G CA 0.515 45.402 45.100 -0.354 0.000 0.784 20 G HN 0.561 nan 8.290 nan 0.000 0.542 21 F N 1.574 121.381 119.950 -0.239 0.000 2.500 21 F HA -0.114 4.413 4.527 -0.001 0.000 0.294 21 F C 2.827 178.480 175.800 -0.245 0.000 1.101 21 F CA -0.049 57.748 58.000 -0.339 0.000 1.484 21 F CB 0.018 38.888 39.000 -0.218 0.000 1.110 21 F HN 0.262 nan 8.300 nan 0.000 0.603 22 A N -0.040 122.766 122.820 -0.024 0.000 1.870 22 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 22 A C 1.421 178.987 177.584 -0.031 0.000 1.224 22 A CA 2.106 54.128 52.037 -0.025 0.000 0.650 22 A CB -0.471 18.502 19.000 -0.045 0.000 0.836 22 A HN 0.352 nan 8.150 nan 0.000 0.454 23 E N -2.607 117.560 120.200 -0.056 0.000 2.762 23 E HA 0.506 4.856 4.350 -0.001 0.000 0.193 23 E C 0.803 177.378 176.600 -0.040 0.000 0.700 23 E CA 0.045 56.428 56.400 -0.029 0.000 1.196 23 E CB -0.461 29.229 29.700 -0.018 0.000 1.804 23 E HN 0.243 nan 8.360 nan 0.000 0.381 24 G N 0.941 109.758 108.800 0.028 0.000 3.003 24 G HA2 0.194 4.153 3.960 -0.001 0.000 0.266 24 G HA3 0.194 4.153 3.960 -0.001 0.000 0.266 24 G C -0.560 174.389 174.900 0.083 0.000 0.755 24 G CA 0.147 45.331 45.100 0.140 0.000 2.061 24 G HN -0.032 nan 8.290 nan 0.000 0.599 25 K N 1.183 121.485 120.400 -0.163 0.000 2.578 25 K HA 0.420 4.739 4.320 -0.001 0.000 0.250 25 K C -1.656 174.618 176.600 -0.542 0.000 0.955 25 K CA -0.612 55.542 56.287 -0.222 0.000 0.825 25 K CB 2.056 34.428 32.500 -0.213 0.000 1.151 25 K HN 0.307 nan 8.250 nan 0.000 0.432 26 Y N -0.221 119.895 120.300 -0.307 0.000 2.492 26 Y HA 0.296 4.846 4.550 -0.000 0.000 0.346 26 Y C 0.213 175.649 175.900 -0.774 0.000 0.997 26 Y CA -1.247 56.550 58.100 -0.505 0.000 1.025 26 Y CB 2.324 40.510 38.460 -0.456 0.000 1.263 26 Y HN 0.481 nan 8.280 nan 0.000 0.454 27 T N 0.565 114.741 114.554 -0.629 0.000 3.250 27 T HA 0.653 5.003 4.350 -0.001 0.000 0.391 27 T C -1.033 173.333 174.700 -0.558 0.000 1.502 27 T CA -0.579 61.167 62.100 -0.590 0.000 1.320 27 T CB -1.091 67.496 68.868 -0.468 0.000 1.102 27 T HN 0.314 nan 8.240 nan 0.000 0.610 28 F N -0.643 119.140 119.950 -0.278 0.000 2.541 28 F HA 0.901 5.428 4.527 -0.000 0.000 0.331 28 F C -0.264 175.348 175.800 -0.314 0.000 1.057 28 F CA -3.324 54.453 58.000 -0.371 0.000 0.975 28 F CB 0.128 39.039 39.000 -0.149 0.000 1.246 28 F HN 0.351 nan 8.300 nan 0.000 0.484 29 W N 0.702 122.138 121.300 0.228 0.000 2.049 29 W HA 0.567 5.227 4.660 -0.000 0.000 0.356 29 W C 0.148 176.697 176.519 0.050 0.000 1.323 29 W CA -0.034 57.370 57.345 0.097 0.000 1.336 29 W CB 0.036 29.528 29.460 0.053 0.000 1.176 29 W HN 0.577 nan 8.180 nan 0.000 0.623 30 V N -2.376 117.710 119.914 0.287 0.000 3.065 30 V HA 0.468 4.587 4.120 -0.001 0.000 0.312 30 V C -1.259 174.920 176.094 0.140 0.000 1.412 30 V CA -1.238 61.151 62.300 0.150 0.000 1.039 30 V CB 1.333 33.214 31.823 0.095 0.000 1.077 30 V HN 0.607 nan 8.190 nan 0.000 0.473 31 H N 1.254 120.334 119.070 0.016 0.000 2.620 31 H HA 0.558 5.114 4.556 -0.001 0.000 0.313 31 H C -2.105 173.214 175.328 -0.015 0.000 1.075 31 H CA -1.207 54.842 56.048 0.001 0.000 1.397 31 H CB 1.499 31.262 29.762 0.002 0.000 1.446 31 H HN 0.417 nan 8.280 nan 0.000 0.493 32 P HA -0.295 nan 4.420 nan 0.000 0.214 32 P C -0.194 176.872 177.300 -0.390 0.000 1.099 32 P CA 1.987 64.855 63.100 -0.386 0.000 0.976 32 P CB 0.177 31.699 31.700 -0.297 0.000 0.774 33 K N -0.246 119.815 120.400 -0.565 0.000 2.480 33 K HA 0.414 4.734 4.320 -0.001 0.000 0.241 33 K C -0.105 176.431 176.600 -0.107 0.000 1.261 33 K CA -0.179 55.968 56.287 -0.233 0.000 1.193 33 K CB -0.826 31.597 32.500 -0.127 0.000 1.598 33 K HN 0.087 nan 8.250 nan 0.000 0.278 34 A N 1.488 124.270 122.820 -0.063 0.000 2.399 34 A HA 0.315 4.635 4.320 -0.001 0.000 0.327 34 A C 0.034 177.638 177.584 0.033 0.000 1.367 34 A CA -0.579 51.480 52.037 0.036 0.000 0.842 34 A CB 0.214 19.253 19.000 0.065 0.000 1.142 34 A HN 0.344 nan 8.150 nan 0.000 0.495 35 T N 1.852 116.429 114.554 0.040 0.000 2.923 35 T HA -0.042 4.307 4.350 -0.001 0.000 0.320 35 T C 1.478 176.196 174.700 0.029 0.000 1.074 35 T CA 1.132 63.252 62.100 0.034 0.000 1.131 35 T CB 0.355 69.242 68.868 0.031 0.000 1.058 35 T HN 0.734 nan 8.240 nan 0.000 0.535 36 K N 0.941 121.357 120.400 0.027 0.000 2.476 36 K HA 0.071 4.390 4.320 -0.001 0.000 0.196 36 K C 1.119 177.730 176.600 0.018 0.000 1.025 36 K CA 0.309 56.610 56.287 0.023 0.000 1.138 36 K CB 0.091 32.604 32.500 0.023 0.000 0.860 36 K HN 0.417 nan 8.250 nan 0.000 0.515 37 T N 1.236 115.800 114.554 0.018 0.000 3.042 37 T HA 0.033 4.383 4.350 -0.001 0.000 0.245 37 T C 1.279 175.985 174.700 0.011 0.000 1.029 37 T CA 0.443 62.551 62.100 0.014 0.000 1.120 37 T CB 0.210 69.087 68.868 0.015 0.000 0.917 37 T HN 0.341 nan 8.240 nan 0.000 0.467 38 E N 1.192 121.401 120.200 0.015 0.000 2.072 38 E HA 0.027 4.376 4.350 -0.001 0.000 0.190 38 E C 1.918 178.517 176.600 -0.003 0.000 0.982 38 E CA 0.526 56.932 56.400 0.010 0.000 0.803 38 E CB -0.061 29.655 29.700 0.026 0.000 0.755 38 E HN 0.209 nan 8.360 nan 0.000 0.453 39 I N 1.560 122.134 120.570 0.007 0.000 2.623 39 I HA -0.272 3.898 4.170 -0.001 0.000 0.261 39 I C 2.127 178.240 176.117 -0.007 0.000 1.204 39 I CA 1.496 62.799 61.300 0.004 0.000 1.444 39 I CB -0.362 37.653 38.000 0.024 0.000 1.094 39 I HN 0.116 nan 8.210 nan 0.000 0.451 40 K N 0.591 120.986 120.400 -0.007 0.000 2.216 40 K HA 0.014 4.333 4.320 -0.001 0.000 0.207 40 K C 1.396 177.983 176.600 -0.023 0.000 1.041 40 K CA 0.373 56.654 56.287 -0.010 0.000 0.966 40 K CB 0.005 32.506 32.500 0.002 0.000 0.955 40 K HN 0.240 nan 8.250 nan 0.000 0.468 41 N N 0.489 119.179 118.700 -0.017 0.000 2.609 41 N HA -0.063 4.677 4.740 -0.001 0.000 0.190 41 N C 0.815 176.299 175.510 -0.044 0.000 1.157 41 N CA 0.274 53.312 53.050 -0.019 0.000 0.918 41 N CB 0.225 38.708 38.487 -0.007 0.000 0.978 41 N HN 0.211 nan 8.380 nan 0.000 0.448 42 A N -0.405 122.372 122.820 -0.070 0.000 2.382 42 A HA 0.206 4.525 4.320 -0.001 0.000 0.228 42 A C 1.290 178.764 177.584 -0.183 0.000 1.217 42 A CA 0.040 52.001 52.037 -0.128 0.000 0.923 42 A CB 0.670 19.603 19.000 -0.113 0.000 0.979 42 A HN 0.112 nan 8.150 nan 0.000 0.515 43 V N -0.851 118.980 119.914 -0.138 0.000 3.432 43 V HA 0.175 4.295 4.120 -0.001 0.000 0.298 43 V C 1.354 177.426 176.094 -0.038 0.000 1.464 43 V CA 0.633 62.827 62.300 -0.177 0.000 1.046 43 V CB 0.481 32.157 31.823 -0.245 0.000 0.887 43 V HN 0.610 nan 8.190 nan 0.000 0.441 44 E N 0.676 120.867 120.200 -0.015 0.000 2.476 44 E HA -0.029 4.321 4.350 -0.001 0.000 0.199 44 E C 1.939 178.557 176.600 0.030 0.000 1.021 44 E CA 1.076 57.489 56.400 0.022 0.000 0.907 44 E CB 0.578 30.284 29.700 0.010 0.000 0.974 44 E HN 0.750 nan 8.360 nan 0.000 0.489 45 T N -2.698 111.859 114.554 0.005 0.000 3.156 45 T HA 0.230 4.580 4.350 -0.001 0.000 0.236 45 T C 2.022 176.727 174.700 0.008 0.000 0.978 45 T CA 0.489 62.589 62.100 0.000 0.000 1.240 45 T CB -0.316 68.532 68.868 -0.032 0.000 0.951 45 T HN 0.033 nan 8.240 nan 0.000 0.420 46 A N 0.634 123.399 122.820 -0.092 0.000 2.186 46 A HA 0.321 4.640 4.320 -0.001 0.000 0.219 46 A C 0.159 177.872 177.584 0.215 0.000 1.159 46 A CA 0.531 52.520 52.037 -0.080 0.000 0.680 46 A CB -0.836 17.930 19.000 -0.389 0.000 0.787 46 A HN 0.540 nan 8.150 nan 0.000 0.467 47 F N -0.393 119.493 119.950 -0.106 0.000 2.562 47 F HA 0.297 4.824 4.527 -0.001 0.000 0.319 47 F C -0.208 175.566 175.800 -0.042 0.000 1.154 47 F CA -1.444 56.517 58.000 -0.065 0.000 0.931 47 F CB 1.647 40.596 39.000 -0.085 0.000 1.198 47 F HN -0.038 nan 8.300 nan 0.000 0.444 48 K N 4.221 124.653 120.400 0.054 0.000 2.095 48 K HA 0.495 4.814 4.320 -0.001 0.000 0.258 48 K C -0.168 176.465 176.600 0.056 0.000 1.120 48 K CA -0.042 56.269 56.287 0.040 0.000 1.026 48 K CB 0.221 32.724 32.500 0.004 0.000 1.256 48 K HN 0.506 nan 8.250 nan 0.000 0.360 49 V N -1.111 118.842 119.914 0.066 0.000 4.055 49 V HA 0.471 4.591 4.120 -0.001 0.000 0.320 49 V C -1.614 174.509 176.094 0.048 0.000 1.724 49 V CA -1.146 61.190 62.300 0.060 0.000 0.881 49 V CB 1.305 33.173 31.823 0.075 0.000 1.010 49 V HN 0.579 nan 8.190 nan 0.000 0.473 50 K N -0.173 120.254 120.400 0.046 0.000 2.594 50 K HA 0.597 4.917 4.320 -0.001 0.000 0.262 50 K C -1.939 174.682 176.600 0.035 0.000 0.954 50 K CA -0.405 55.902 56.287 0.035 0.000 0.917 50 K CB 2.102 34.619 32.500 0.030 0.000 1.343 50 K HN 0.746 nan 8.250 nan 0.000 0.428 51 V N 4.034 123.964 119.914 0.027 0.000 2.785 51 V HA 0.233 4.353 4.120 -0.001 0.000 0.300 51 V C 1.064 177.173 176.094 0.026 0.000 1.062 51 V CA -0.496 61.822 62.300 0.029 0.000 1.029 51 V CB 1.400 33.236 31.823 0.022 0.000 1.024 51 V HN 0.696 nan 8.190 nan 0.000 0.477 52 V N 2.017 121.948 119.914 0.027 0.000 2.607 52 V HA 0.215 4.335 4.120 -0.001 0.000 0.228 52 V C 0.660 176.763 176.094 0.015 0.000 1.106 52 V CA 0.303 62.616 62.300 0.021 0.000 1.141 52 V CB -0.158 31.679 31.823 0.022 0.000 0.808 52 V HN 0.745 nan 8.190 nan 0.000 0.501 53 K N 1.110 121.517 120.400 0.013 0.000 2.484 53 K HA 0.490 4.809 4.320 -0.001 0.000 0.226 53 K C -0.962 175.640 176.600 0.003 0.000 1.031 53 K CA -0.116 56.175 56.287 0.006 0.000 1.026 53 K CB 0.822 33.323 32.500 0.003 0.000 1.412 53 K HN 0.139 nan 8.250 nan 0.000 0.492 54 V N 3.021 122.938 119.914 0.005 0.000 3.051 54 V HA 0.202 4.321 4.120 -0.001 0.000 0.306 54 V C 0.178 176.270 176.094 -0.003 0.000 1.083 54 V CA -0.220 62.081 62.300 0.002 0.000 1.104 54 V CB 0.997 32.827 31.823 0.011 0.000 1.027 54 V HN 0.788 nan 8.190 nan 0.000 0.483 55 N N 0.367 119.060 118.700 -0.012 0.000 2.264 55 N HA 0.680 5.420 4.740 -0.001 0.000 0.288 55 N C -1.074 174.430 175.510 -0.011 0.000 1.094 55 N CA -0.557 52.485 53.050 -0.013 0.000 0.817 55 N CB 2.573 41.044 38.487 -0.026 0.000 1.604 55 N HN 0.854 nan 8.380 nan 0.000 0.473 56 T N -0.753 113.804 114.554 0.005 0.000 2.883 56 T HA 0.762 5.112 4.350 -0.001 0.000 0.296 56 T C -1.472 173.251 174.700 0.038 0.000 1.117 56 T CA -0.817 61.294 62.100 0.018 0.000 1.006 56 T CB 1.703 70.591 68.868 0.033 0.000 1.191 56 T HN 0.337 nan 8.240 nan 0.000 0.508 57 L N -1.081 120.176 121.223 0.055 0.000 2.787 57 L HA 0.458 4.798 4.340 -0.001 0.000 0.260 57 L C -0.846 176.102 176.870 0.131 0.000 0.921 57 L CA -0.760 54.138 54.840 0.097 0.000 0.984 57 L CB -0.087 42.004 42.059 0.052 0.000 1.519 57 L HN 0.992 nan 8.230 nan 0.000 0.452 58 H N 1.560 120.649 119.070 0.031 0.000 2.822 58 H HA 0.657 5.212 4.556 -0.001 0.000 0.373 58 H C -0.689 174.675 175.328 0.059 0.000 1.223 58 H CA 0.305 56.380 56.048 0.044 0.000 1.436 58 H CB 1.960 31.735 29.762 0.022 0.000 1.439 58 H HN 0.542 nan 8.280 nan 0.000 0.618 59 V N 2.378 122.396 119.914 0.173 0.000 2.737 59 V HA 0.117 4.237 4.120 -0.001 0.000 0.298 59 V C -0.164 175.988 176.094 0.097 0.000 1.163 59 V CA -0.760 61.622 62.300 0.137 0.000 0.925 59 V CB 1.964 33.895 31.823 0.181 0.000 1.037 59 V HN 0.663 nan 8.190 nan 0.000 0.433 60 R N 2.692 123.237 120.500 0.076 0.000 2.234 60 R HA 0.547 4.887 4.340 -0.001 0.000 0.324 60 R C 0.642 176.958 176.300 0.026 0.000 1.054 60 R CA 0.014 56.141 56.100 0.046 0.000 0.912 60 R CB 1.064 31.387 30.300 0.039 0.000 1.030 60 R HN 0.983 nan 8.270 nan 0.000 0.455 61 G N 3.811 112.610 108.800 -0.001 0.000 2.432 61 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.239 61 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.239 61 G C -0.346 174.551 174.900 -0.004 0.000 1.291 61 G CA -0.483 44.606 45.100 -0.018 0.000 0.863 61 G HN 0.624 nan 8.290 nan 0.000 0.560 62 K N 0.322 120.722 120.400 0.001 0.000 2.443 62 K HA -0.029 4.290 4.320 -0.001 0.000 0.268 62 K C 0.274 176.876 176.600 0.002 0.000 0.971 62 K CA 0.622 56.912 56.287 0.005 0.000 0.902 62 K CB 0.348 32.852 32.500 0.007 0.000 0.950 62 K HN 0.440 nan 8.250 nan 0.000 0.525 63 K N 1.477 121.880 120.400 0.005 0.000 2.213 63 K HA 0.190 4.510 4.320 -0.001 0.000 0.270 63 K C -0.868 175.737 176.600 0.007 0.000 1.002 63 K CA -0.268 56.023 56.287 0.005 0.000 0.868 63 K CB 0.952 33.456 32.500 0.006 0.000 1.093 63 K HN 0.285 nan 8.250 nan 0.000 0.454 64 K N 2.251 122.657 120.400 0.009 0.000 2.400 64 K HA 0.502 4.822 4.320 -0.001 0.000 0.246 64 K C -0.663 175.950 176.600 0.022 0.000 0.995 64 K CA -1.025 55.270 56.287 0.013 0.000 0.840 64 K CB 2.303 34.809 32.500 0.011 0.000 1.293 64 K HN 0.473 nan 8.250 nan 0.000 0.445 65 R N 0.624 121.141 120.500 0.027 0.000 3.176 65 R HA 0.691 5.031 4.340 -0.001 0.000 0.247 65 R C -1.725 174.605 176.300 0.049 0.000 1.382 65 R CA -0.681 55.444 56.100 0.042 0.000 1.040 65 R CB 1.252 31.571 30.300 0.032 0.000 1.426 65 R HN 0.502 nan 8.270 nan 0.000 0.485 66 L N 1.120 122.384 121.223 0.069 0.000 4.880 66 L HA 0.245 4.584 4.340 -0.001 0.000 0.251 66 L C -0.169 176.772 176.870 0.117 0.000 1.109 66 L CA 0.524 55.405 54.840 0.068 0.000 1.220 66 L CB 0.800 42.887 42.059 0.048 0.000 1.906 66 L HN 1.024 nan 8.230 nan 0.000 0.592 67 G N 3.955 112.813 108.800 0.097 0.000 2.536 67 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.277 67 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.277 67 G C 0.218 175.186 174.900 0.115 0.000 1.155 67 G CA 0.957 46.135 45.100 0.130 0.000 0.960 67 G HN 1.111 nan 8.290 nan 0.000 0.544 68 R N -0.567 120.023 120.500 0.151 0.000 2.437 68 R HA 0.502 4.842 4.340 -0.001 0.000 0.257 68 R C -0.036 176.139 176.300 -0.209 0.000 0.927 68 R CA 0.030 56.095 56.100 -0.058 0.000 1.078 68 R CB -0.115 30.094 30.300 -0.152 0.000 1.161 68 R HN 0.454 nan 8.270 nan 0.000 0.529 69 Y N 1.384 121.683 120.300 -0.001 0.000 2.454 69 Y HA 0.380 4.930 4.550 -0.001 0.000 0.345 69 Y C -0.205 175.694 175.900 -0.002 0.000 0.970 69 Y CA -1.370 56.729 58.100 -0.002 0.000 1.204 69 Y CB 0.930 39.389 38.460 -0.002 0.000 1.122 69 Y HN 0.039 nan 8.280 nan 0.000 0.514 70 L N 3.383 124.638 121.223 0.054 0.000 2.317 70 L HA 0.922 5.261 4.340 -0.001 0.000 0.281 70 L C 0.223 177.117 176.870 0.039 0.000 1.024 70 L CA 0.007 54.870 54.840 0.039 0.000 0.810 70 L CB 1.172 43.234 42.059 0.005 0.000 1.240 70 L HN 0.767 nan 8.230 nan 0.000 0.427 71 G N 3.551 112.372 108.800 0.035 0.000 3.003 71 G HA2 0.536 4.496 3.960 -0.001 0.000 0.243 71 G HA3 0.536 4.496 3.960 -0.001 0.000 0.243 71 G C -1.737 173.172 174.900 0.015 0.000 1.176 71 G CA -0.616 44.500 45.100 0.027 0.000 0.812 71 G HN 0.479 nan 8.290 nan 0.000 0.584 72 K N 0.132 120.538 120.400 0.010 0.000 2.525 72 K HA 0.401 4.721 4.320 -0.001 0.000 0.254 72 K C -0.965 175.631 176.600 -0.006 0.000 0.934 72 K CA -0.791 55.498 56.287 0.003 0.000 0.802 72 K CB 3.028 35.529 32.500 0.003 0.000 1.295 72 K HN 0.312 nan 8.250 nan 0.000 0.433 73 R N 3.135 123.627 120.500 -0.013 0.000 2.370 73 R HA 0.115 4.455 4.340 -0.001 0.000 0.309 73 R C -2.111 174.166 176.300 -0.039 0.000 1.059 73 R CA -1.527 54.554 56.100 -0.030 0.000 0.981 73 R CB 0.004 30.281 30.300 -0.039 0.000 0.972 73 R HN 0.371 nan 8.270 nan 0.000 0.437 74 P HA -0.184 nan 4.420 nan 0.000 0.259 74 P C -0.884 176.378 177.300 -0.063 0.000 1.155 74 P CA 0.511 63.582 63.100 -0.048 0.000 0.759 74 P CB 0.481 32.147 31.700 -0.057 0.000 0.753 75 D N 3.256 123.635 120.400 -0.035 0.000 2.350 75 D HA 0.298 4.938 4.640 -0.001 0.000 0.249 75 D C 0.861 177.133 176.300 -0.047 0.000 1.119 75 D CA 0.233 54.219 54.000 -0.023 0.000 0.886 75 D CB 0.670 41.485 40.800 0.025 0.000 1.195 75 D HN 0.252 nan 8.370 nan 0.000 0.437 76 R N 0.864 121.326 120.500 -0.062 0.000 3.076 76 R HA 0.621 4.961 4.340 -0.001 0.000 0.239 76 R C -0.523 175.732 176.300 -0.075 0.000 1.392 76 R CA -0.969 55.081 56.100 -0.083 0.000 1.044 76 R CB 0.890 31.100 30.300 -0.151 0.000 1.389 76 R HN 0.189 nan 8.270 nan 0.000 0.498 77 K N 0.914 121.284 120.400 -0.049 0.000 2.378 77 K HA 0.433 4.753 4.320 -0.001 0.000 0.252 77 K C -1.356 175.336 176.600 0.154 0.000 0.931 77 K CA -0.750 55.478 56.287 -0.099 0.000 0.794 77 K CB 1.213 33.516 32.500 -0.328 0.000 1.181 77 K HN 0.638 nan 8.250 nan 0.000 0.425 78 K N 1.428 121.909 120.400 0.135 0.000 2.395 78 K HA 0.882 5.201 4.320 -0.001 0.000 0.247 78 K C -1.487 175.112 176.600 -0.002 0.000 0.973 78 K CA -1.226 55.113 56.287 0.087 0.000 0.828 78 K CB 2.214 34.680 32.500 -0.057 0.000 1.272 78 K HN 0.515 nan 8.250 nan 0.000 0.439 79 A N 1.503 124.302 122.820 -0.034 0.000 2.605 79 A HA 0.533 4.853 4.320 -0.001 0.000 0.294 79 A C -1.041 176.473 177.584 -0.117 0.000 1.062 79 A CA -1.094 50.918 52.037 -0.042 0.000 0.682 79 A CB 0.883 19.895 19.000 0.020 0.000 1.278 79 A HN 0.899 nan 8.150 nan 0.000 0.410 80 I N -0.293 120.199 120.570 -0.130 0.000 2.566 80 I HA 0.862 5.031 4.170 -0.001 0.000 0.303 80 I C -0.456 175.602 176.117 -0.100 0.000 0.983 80 I CA -1.001 60.190 61.300 -0.182 0.000 1.235 80 I CB 1.908 39.813 38.000 -0.158 0.000 1.386 80 I HN 0.631 nan 8.210 nan 0.000 0.494 81 V N 2.167 122.028 119.914 -0.088 0.000 2.443 81 V HA 0.443 4.562 4.120 -0.001 0.000 0.293 81 V C -0.453 175.680 176.094 0.064 0.000 1.021 81 V CA -0.634 61.667 62.300 0.001 0.000 0.848 81 V CB 1.097 32.930 31.823 0.017 0.000 0.998 81 V HN 0.891 nan 8.190 nan 0.000 0.424 82 Q N 3.847 123.672 119.800 0.042 0.000 2.423 82 Q HA 0.481 4.821 4.340 -0.001 0.000 0.235 82 Q C -0.644 175.401 176.000 0.075 0.000 1.100 82 Q CA -0.023 55.813 55.803 0.055 0.000 0.908 82 Q CB 0.821 29.573 28.738 0.023 0.000 1.312 82 Q HN 0.803 nan 8.270 nan 0.000 0.497 83 V N 3.235 123.226 119.914 0.129 0.000 2.649 83 V HA 0.487 4.607 4.120 -0.001 0.000 0.292 83 V C 0.572 176.720 176.094 0.091 0.000 1.055 83 V CA -0.341 62.029 62.300 0.116 0.000 1.023 83 V CB 0.910 32.835 31.823 0.170 0.000 0.992 83 V HN 0.958 nan 8.190 nan 0.000 0.480 84 A N 7.522 130.382 122.820 0.067 0.000 2.615 84 A HA 0.199 4.519 4.320 -0.001 0.000 0.230 84 A C -1.696 175.922 177.584 0.057 0.000 1.062 84 A CA -0.339 51.730 52.037 0.052 0.000 0.758 84 A CB -0.667 18.359 19.000 0.044 0.000 0.995 84 A HN 0.748 nan 8.150 nan 0.000 0.511 85 P HA 0.216 nan 4.420 nan 0.000 0.269 85 P C 1.095 178.420 177.300 0.041 0.000 1.209 85 P CA 1.173 64.297 63.100 0.040 0.000 0.776 85 P CB 0.773 32.489 31.700 0.028 0.000 0.876 86 G N 2.021 110.846 108.800 0.041 0.000 3.078 86 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.227 86 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.227 86 G C 0.211 175.142 174.900 0.052 0.000 1.306 86 G CA 0.054 45.177 45.100 0.039 0.000 0.841 86 G HN 0.652 nan 8.290 nan 0.000 0.530 87 Q N 1.639 121.475 119.800 0.060 0.000 2.263 87 Q HA 0.369 4.709 4.340 -0.001 0.000 0.289 87 Q C 0.184 176.250 176.000 0.110 0.000 1.061 87 Q CA 1.193 57.040 55.803 0.074 0.000 0.927 87 Q CB 0.175 28.958 28.738 0.074 0.000 1.154 87 Q HN 0.746 nan 8.270 nan 0.000 0.378 88 K N 1.961 122.428 120.400 0.112 0.000 2.637 88 K HA 0.392 4.712 4.320 -0.001 0.000 0.248 88 K C -0.882 175.818 176.600 0.166 0.000 0.971 88 K CA -0.578 55.806 56.287 0.161 0.000 0.858 88 K CB 0.975 33.535 32.500 0.099 0.000 1.170 88 K HN 0.438 nan 8.250 nan 0.000 0.443 89 I N 3.958 124.689 120.570 0.267 0.000 2.691 89 I HA -0.080 4.090 4.170 -0.001 0.000 0.288 89 I C 0.972 177.181 176.117 0.153 0.000 1.143 89 I CA 0.209 61.626 61.300 0.194 0.000 1.364 89 I CB 0.338 38.397 38.000 0.099 0.000 1.435 89 I HN 0.748 nan 8.210 nan 0.000 0.551 90 E N 4.697 124.937 120.200 0.067 0.000 2.170 90 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 90 E C 2.159 178.761 176.600 0.004 0.000 0.981 90 E CA 0.766 57.172 56.400 0.011 0.000 0.830 90 E CB 0.221 29.919 29.700 -0.004 0.000 0.775 90 E HN 0.813 nan 8.360 nan 0.000 0.470 91 A N 1.396 124.229 122.820 0.022 0.000 1.892 91 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 91 A C 2.317 179.939 177.584 0.064 0.000 1.188 91 A CA 1.300 53.350 52.037 0.022 0.000 0.631 91 A CB -0.703 18.290 19.000 -0.012 0.000 0.822 91 A HN 0.173 nan 8.150 nan 0.000 0.447 92 L N -0.677 120.623 121.223 0.128 0.000 2.023 92 L HA -0.067 4.273 4.340 -0.001 0.000 0.205 92 L C 0.903 177.728 176.870 -0.075 0.000 1.073 92 L CA 0.475 55.406 54.840 0.151 0.000 0.745 92 L CB -0.516 41.757 42.059 0.356 0.000 0.900 92 L HN 0.360 nan 8.230 nan 0.000 0.435 93 E N 0.575 120.633 120.200 -0.236 0.000 2.070 93 E HA -0.032 4.317 4.350 -0.001 0.000 0.249 93 E C 0.553 176.997 176.600 -0.261 0.000 1.247 93 E CA 0.328 56.450 56.400 -0.463 0.000 1.009 93 E CB -0.156 29.331 29.700 -0.356 0.000 1.093 93 E HN 0.499 nan 8.360 nan 0.000 0.443 94 G N 1.224 109.877 108.800 -0.244 0.000 4.253 94 G HA2 0.387 4.347 3.960 -0.001 0.000 0.169 94 G HA3 0.387 4.347 3.960 -0.001 0.000 0.169 94 G C -0.078 174.721 174.900 -0.168 0.000 1.295 94 G CA 0.317 45.327 45.100 -0.152 0.000 1.021 94 G HN 0.573 nan 8.290 nan 0.000 0.381 95 L N 0.000 121.130 121.223 -0.154 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502