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 3fqn_1_B DATA FIRST_RESID 1 DATA SEQUENCE QRTPKIQVYS RHPAENGKSN FLNcYVSGFH PSDIEVDLLK NGERIEKVEH DATA SEQUENCE SDLSFSKDWS FYLLYYTEFT PTEKDEYAcR VNHVTLSQPK IVKWDRDM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.100 176.000 0.166 0.000 1.003 1 Q CA 0.000 55.896 55.803 0.155 0.000 1.022 1 Q CB 0.000 28.793 28.738 0.092 0.000 1.108 2 R N 0.163 120.807 120.500 0.240 0.000 2.476 2 R HA 0.643 4.962 4.340 -0.035 0.000 0.305 2 R C -0.884 175.530 176.300 0.190 0.000 0.965 2 R CA -0.344 55.873 56.100 0.194 0.000 0.867 2 R CB 2.093 32.503 30.300 0.184 0.000 1.176 2 R HN -0.111 nan 8.270 nan 0.000 0.447 3 T N 3.516 118.143 114.554 0.121 0.000 2.910 3 T HA 0.337 4.666 4.350 -0.035 0.000 0.293 3 T C -2.264 172.448 174.700 0.021 0.000 1.015 3 T CA -1.989 60.144 62.100 0.055 0.000 1.094 3 T CB 0.716 69.623 68.868 0.064 0.000 0.968 3 T HN 0.230 nan 8.240 nan 0.000 0.521 4 P HA 0.275 nan 4.420 nan 0.000 0.276 4 P C -0.832 176.477 177.300 0.015 0.000 1.230 4 P CA -0.292 62.790 63.100 -0.029 0.000 0.776 4 P CB 0.377 31.900 31.700 -0.295 0.000 0.888 5 K N 2.728 123.169 120.400 0.068 0.000 2.185 5 K HA 0.531 4.831 4.320 -0.035 0.000 0.271 5 K C -0.056 176.572 176.600 0.047 0.000 1.013 5 K CA -0.298 56.022 56.287 0.055 0.000 0.943 5 K CB 0.595 33.136 32.500 0.068 0.000 0.998 5 K HN 0.408 nan 8.250 nan 0.000 0.468 6 I N 2.070 122.678 120.570 0.064 0.000 2.499 6 I HA 0.193 4.342 4.170 -0.035 0.000 0.288 6 I C -0.787 175.423 176.117 0.155 0.000 1.048 6 I CA -0.685 60.669 61.300 0.089 0.000 1.062 6 I CB 2.027 40.059 38.000 0.053 0.000 1.238 6 I HN 0.411 nan 8.210 nan 0.000 0.426 7 Q N 4.766 124.720 119.800 0.257 0.000 2.337 7 Q HA 0.597 4.916 4.340 -0.035 0.000 0.270 7 Q C -1.351 174.928 176.000 0.465 0.000 1.043 7 Q CA -0.719 55.283 55.803 0.331 0.000 0.794 7 Q CB 3.727 32.655 28.738 0.316 0.000 1.281 7 Q HN 0.472 nan 8.270 nan 0.000 0.446 8 V N 4.776 124.939 119.914 0.416 0.000 2.495 8 V HA 0.756 4.855 4.120 -0.035 0.000 0.298 8 V C -1.786 174.646 176.094 0.562 0.000 1.031 8 V CA -0.216 62.298 62.300 0.356 0.000 0.871 8 V CB 0.887 32.854 31.823 0.240 0.000 0.988 8 V HN 0.760 nan 8.190 nan 0.000 0.432 9 Y N 2.346 122.773 120.300 0.211 0.000 2.741 9 Y HA 0.755 5.286 4.550 -0.032 0.000 0.339 9 Y C -0.535 175.398 175.900 0.055 0.000 1.226 9 Y CA -0.814 57.467 58.100 0.302 0.000 1.072 9 Y CB 0.678 39.268 38.460 0.218 0.000 1.331 9 Y HN 0.665 nan 8.280 nan 0.000 0.453 10 S N 0.970 116.856 115.700 0.311 0.000 2.617 10 S HA 0.433 4.883 4.470 -0.035 0.000 0.283 10 S C 0.803 175.507 174.600 0.174 0.000 1.189 10 S CA -0.504 57.767 58.200 0.119 0.000 1.036 10 S CB 2.120 65.525 63.200 0.342 0.000 1.014 10 S HN 1.024 nan 8.310 nan 0.000 0.522 11 R N 0.732 121.263 120.500 0.052 0.000 2.081 11 R HA -0.055 4.264 4.340 -0.035 0.000 0.235 11 R C 0.079 176.210 176.300 -0.282 0.000 1.131 11 R CA 1.177 57.187 56.100 -0.151 0.000 0.960 11 R CB -0.144 29.962 30.300 -0.323 0.000 0.856 11 R HN 0.786 nan 8.270 nan 0.000 0.436 12 H N -0.374 118.826 119.070 0.217 0.000 2.621 12 H HA 0.337 4.870 4.556 -0.037 0.000 0.360 12 H C -2.362 173.080 175.328 0.190 0.000 1.163 12 H CA -2.860 53.291 56.048 0.172 0.000 1.194 12 H CB 1.256 31.106 29.762 0.146 0.000 1.649 12 H HN 0.008 nan 8.280 nan 0.000 0.532 13 P HA -0.012 nan 4.420 nan 0.000 0.261 13 P C -0.510 176.927 177.300 0.228 0.000 1.173 13 P CA 0.200 63.434 63.100 0.224 0.000 0.760 13 P CB 0.307 32.099 31.700 0.154 0.000 0.783 14 A N 3.462 126.443 122.820 0.267 0.000 2.401 14 A HA 0.289 4.589 4.320 -0.035 0.000 0.259 14 A C 0.213 177.886 177.584 0.148 0.000 1.103 14 A CA 0.054 52.247 52.037 0.259 0.000 0.789 14 A CB 0.114 19.410 19.000 0.493 0.000 1.035 14 A HN 0.442 nan 8.150 nan 0.000 0.491 15 E N 1.962 122.212 120.200 0.083 0.000 2.241 15 E HA 0.165 4.494 4.350 -0.035 0.000 0.263 15 E C -1.008 175.602 176.600 0.017 0.000 0.882 15 E CA -0.793 55.634 56.400 0.045 0.000 0.769 15 E CB 1.281 30.994 29.700 0.021 0.000 1.185 15 E HN 0.708 nan 8.360 nan 0.000 0.415 16 N N 0.692 119.412 118.700 0.034 0.000 2.357 16 N HA 0.025 4.744 4.740 -0.035 0.000 0.257 16 N C 1.118 176.621 175.510 -0.011 0.000 1.250 16 N CA 1.507 54.571 53.050 0.023 0.000 0.862 16 N CB 0.720 39.233 38.487 0.043 0.000 1.066 16 N HN 0.857 nan 8.380 nan 0.000 0.468 17 G N 1.399 110.176 108.800 -0.037 0.000 2.176 17 G HA2 -0.284 3.655 3.960 -0.035 0.000 0.253 17 G HA3 -0.284 3.655 3.960 -0.035 0.000 0.253 17 G C -0.135 174.719 174.900 -0.076 0.000 0.979 17 G CA 0.045 45.116 45.100 -0.048 0.000 0.641 17 G HN 0.552 nan 8.290 nan 0.000 0.530 18 K N 1.037 121.376 120.400 -0.101 0.000 2.307 18 K HA 0.555 4.854 4.320 -0.035 0.000 0.263 18 K C 0.311 176.797 176.600 -0.190 0.000 0.973 18 K CA -0.282 55.937 56.287 -0.113 0.000 0.846 18 K CB 1.868 34.323 32.500 -0.075 0.000 1.100 18 K HN 0.137 nan 8.250 nan 0.000 0.438 19 S N 2.555 118.139 115.700 -0.193 0.000 2.558 19 S HA -0.004 4.446 4.470 -0.035 0.000 0.287 19 S C -0.044 174.381 174.600 -0.291 0.000 1.321 19 S CA 0.195 58.232 58.200 -0.272 0.000 1.048 19 S CB 0.129 63.194 63.200 -0.226 0.000 0.844 19 S HN 0.698 nan 8.310 nan 0.000 0.512 20 N N 1.106 119.560 118.700 -0.411 0.000 3.439 20 N HA 0.476 5.195 4.740 -0.035 0.000 0.313 20 N C -2.066 173.237 175.510 -0.345 0.000 1.598 20 N CA -0.563 52.360 53.050 -0.211 0.000 0.830 20 N CB 0.734 39.123 38.487 -0.165 0.000 1.849 20 N HN 0.523 nan 8.380 nan 0.000 0.598 21 F N 0.992 121.094 119.950 0.253 0.000 2.529 21 F HA 0.488 4.999 4.527 -0.026 0.000 0.320 21 F C -0.084 175.670 175.800 -0.076 0.000 1.118 21 F CA -0.842 57.244 58.000 0.142 0.000 0.915 21 F CB 1.708 40.724 39.000 0.027 0.000 1.161 21 F HN 0.185 nan 8.300 nan 0.000 0.445 22 L N 4.728 125.767 121.223 -0.308 0.000 2.264 22 L HA 0.525 4.845 4.340 -0.035 0.000 0.289 22 L C -0.894 175.710 176.870 -0.444 0.000 1.044 22 L CA -0.197 54.090 54.840 -0.921 0.000 0.807 22 L CB 0.258 41.383 42.059 -1.556 0.000 1.192 22 L HN 0.461 nan 8.230 nan 0.000 0.425 23 N N 3.738 122.119 118.700 -0.532 0.000 2.361 23 N HA 0.417 5.136 4.740 -0.035 0.000 0.302 23 N C -1.389 173.901 175.510 -0.366 0.000 1.074 23 N CA -0.318 52.453 53.050 -0.466 0.000 0.850 23 N CB 1.843 39.745 38.487 -0.976 0.000 1.228 23 N HN 0.628 nan 8.380 nan 0.000 0.491 24 c N 3.633 122.203 118.600 -0.049 0.000 2.344 24 c HA 0.432 4.981 4.570 -0.035 0.000 0.326 24 c C -1.072 173.207 174.090 0.315 0.000 1.201 24 c CA -0.761 55.630 56.329 0.103 0.000 1.410 24 c CB -1.193 41.349 42.510 0.054 0.000 2.070 24 c HN 0.675 nan 8.230 nan 0.000 0.445 25 Y N 6.772 127.234 120.300 0.270 0.000 2.353 25 Y HA 0.583 5.111 4.550 -0.037 0.000 0.340 25 Y C -0.090 175.982 175.900 0.287 0.000 0.972 25 Y CA -0.592 57.708 58.100 0.334 0.000 1.157 25 Y CB 1.211 39.923 38.460 0.421 0.000 1.157 25 Y HN 0.672 nan 8.280 nan 0.000 0.495 26 V N 3.599 123.496 119.914 -0.027 0.000 2.513 26 V HA 0.950 5.049 4.120 -0.035 0.000 0.299 26 V C -0.516 175.589 176.094 0.018 0.000 1.035 26 V CA -0.243 62.047 62.300 -0.018 0.000 0.889 26 V CB 0.944 32.749 31.823 -0.031 0.000 0.988 26 V HN 0.848 nan 8.190 nan 0.000 0.440 27 S N 1.722 117.479 115.700 0.094 0.000 2.625 27 S HA 0.834 5.283 4.470 -0.035 0.000 0.271 27 S C 0.603 175.327 174.600 0.207 0.000 1.161 27 S CA 0.049 58.309 58.200 0.100 0.000 0.820 27 S CB 1.185 64.281 63.200 -0.173 0.000 1.137 27 S HN 2.661 nan 8.310 nan 0.000 0.470 28 G N 0.317 109.177 108.800 0.100 0.000 2.153 28 G HA2 -0.193 3.747 3.960 -0.035 0.000 0.252 28 G HA3 -0.193 3.747 3.960 -0.035 0.000 0.252 28 G C -0.214 174.769 174.900 0.137 0.000 0.994 28 G CA 0.677 45.831 45.100 0.091 0.000 0.698 28 G HN 1.702 nan 8.290 nan 0.000 0.521 29 F N -0.720 119.282 119.950 0.086 0.000 2.440 29 F HA 0.910 5.417 4.527 -0.033 0.000 0.328 29 F C 0.034 176.015 175.800 0.301 0.000 1.070 29 F CA -1.897 56.131 58.000 0.047 0.000 1.011 29 F CB 1.470 40.314 39.000 -0.259 0.000 1.226 29 F HN 0.177 nan 8.300 nan 0.000 0.491 30 H N 1.134 120.454 119.070 0.416 0.000 3.087 30 H HA 0.352 4.887 4.556 -0.034 0.000 0.348 30 H C -3.047 172.582 175.328 0.501 0.000 1.092 30 H CA -1.595 54.731 56.048 0.464 0.000 1.285 30 H CB 2.985 32.889 29.762 0.237 0.000 1.875 30 H HN 0.433 nan 8.280 nan 0.000 0.512 31 P HA 0.077 nan 4.420 nan 0.000 0.289 31 P C 0.728 178.113 177.300 0.141 0.000 1.299 31 P CA -0.102 63.047 63.100 0.081 0.000 0.766 31 P CB 0.731 32.467 31.700 0.059 0.000 1.226 32 S N -2.636 112.861 115.700 -0.339 0.000 2.461 32 S HA -0.018 4.431 4.470 -0.035 0.000 0.228 32 S C 0.461 175.040 174.600 -0.034 0.000 1.005 32 S CA 0.349 58.237 58.200 -0.520 0.000 0.942 32 S CB -0.955 61.400 63.200 -1.409 0.000 0.776 32 S HN 0.295 nan 8.310 nan 0.000 0.514 33 D N 1.677 122.043 120.400 -0.056 0.000 2.450 33 D HA 0.451 5.070 4.640 -0.035 0.000 0.247 33 D C -0.423 175.881 176.300 0.007 0.000 1.162 33 D CA 0.558 54.531 54.000 -0.045 0.000 0.879 33 D CB 0.707 41.458 40.800 -0.081 0.000 1.163 33 D HN 0.428 nan 8.370 nan 0.000 0.472 34 I N 0.763 121.314 120.570 -0.031 0.000 2.842 34 I HA 0.148 4.297 4.170 -0.035 0.000 0.297 34 I C -1.319 174.725 176.117 -0.123 0.000 1.380 34 I CA -0.675 60.576 61.300 -0.081 0.000 1.018 34 I CB 1.860 39.690 38.000 -0.283 0.000 1.311 34 I HN 0.132 nan 8.210 nan 0.000 0.439 35 E N 5.805 125.912 120.200 -0.154 0.000 2.129 35 E HA 0.554 4.883 4.350 -0.035 0.000 0.268 35 E C -1.479 174.951 176.600 -0.284 0.000 0.900 35 E CA -0.687 55.609 56.400 -0.172 0.000 0.755 35 E CB 2.546 32.175 29.700 -0.117 0.000 1.117 35 E HN 0.244 nan 8.360 nan 0.000 0.410 36 V N 3.572 123.219 119.914 -0.445 0.000 2.483 36 V HA 0.315 4.414 4.120 -0.035 0.000 0.297 36 V C -0.646 175.165 176.094 -0.471 0.000 1.027 36 V CA -0.891 61.022 62.300 -0.644 0.000 0.855 36 V CB 1.863 32.838 31.823 -1.413 0.000 0.995 36 V HN 0.659 nan 8.190 nan 0.000 0.424 37 D N 4.024 124.260 120.400 -0.274 0.000 2.481 37 D HA 0.599 5.218 4.640 -0.035 0.000 0.244 37 D C -0.686 175.548 176.300 -0.110 0.000 1.057 37 D CA -0.334 53.577 54.000 -0.148 0.000 0.848 37 D CB 2.965 43.711 40.800 -0.090 0.000 1.388 37 D HN 0.304 nan 8.370 nan 0.000 0.475 38 L N 1.729 122.917 121.223 -0.059 0.000 2.307 38 L HA 0.493 4.812 4.340 -0.035 0.000 0.282 38 L C -0.242 176.630 176.870 0.004 0.000 1.051 38 L CA -0.685 54.136 54.840 -0.031 0.000 0.804 38 L CB 1.062 43.097 42.059 -0.039 0.000 1.197 38 L HN 0.116 nan 8.230 nan 0.000 0.431 39 L N 3.527 124.768 121.223 0.030 0.000 2.346 39 L HA 0.566 4.885 4.340 -0.035 0.000 0.274 39 L C -0.382 176.515 176.870 0.044 0.000 1.007 39 L CA -0.698 54.158 54.840 0.027 0.000 0.818 39 L CB 2.144 44.207 42.059 0.007 0.000 1.284 39 L HN 0.524 nan 8.230 nan 0.000 0.424 40 K N 3.114 123.503 120.400 -0.019 0.000 2.450 40 K HA 0.282 4.581 4.320 -0.035 0.000 0.257 40 K C -0.446 176.054 176.600 -0.166 0.000 0.953 40 K CA -0.482 55.694 56.287 -0.186 0.000 0.844 40 K CB 0.743 33.197 32.500 -0.076 0.000 1.103 40 K HN 0.656 nan 8.250 nan 0.000 0.429 41 N N 3.234 121.807 118.700 -0.211 0.000 2.727 41 N HA -0.226 4.493 4.740 -0.035 0.000 0.249 41 N C 0.563 176.036 175.510 -0.063 0.000 1.048 41 N CA 1.546 54.526 53.050 -0.117 0.000 0.714 41 N CB -1.243 37.182 38.487 -0.103 0.000 0.959 41 N HN 1.120 nan 8.380 nan 0.000 0.544 42 G N -1.519 107.252 108.800 -0.049 0.000 2.225 42 G HA2 -0.313 3.627 3.960 -0.035 0.000 0.254 42 G HA3 -0.313 3.627 3.960 -0.035 0.000 0.254 42 G C -0.220 174.667 174.900 -0.022 0.000 0.988 42 G CA 0.583 45.668 45.100 -0.026 0.000 0.625 42 G HN 0.457 nan 8.290 nan 0.000 0.527 43 E N 0.713 120.898 120.200 -0.025 0.000 2.204 43 E HA 0.411 4.740 4.350 -0.035 0.000 0.276 43 E C 0.544 177.140 176.600 -0.008 0.000 0.974 43 E CA -0.835 55.555 56.400 -0.015 0.000 0.815 43 E CB 1.043 30.735 29.700 -0.014 0.000 1.119 43 E HN 0.357 nan 8.360 nan 0.000 0.393 44 R N 1.773 122.269 120.500 -0.007 0.000 2.538 44 R HA 0.115 4.434 4.340 -0.035 0.000 0.282 44 R C 0.248 176.553 176.300 0.009 0.000 1.009 44 R CA 0.194 56.291 56.100 -0.003 0.000 1.063 44 R CB 0.180 30.475 30.300 -0.008 0.000 0.945 44 R HN 0.387 nan 8.270 nan 0.000 0.414 45 I N 3.596 124.177 120.570 0.017 0.000 2.371 45 I HA -0.038 4.111 4.170 -0.035 0.000 0.290 45 I C 1.486 177.614 176.117 0.018 0.000 1.028 45 I CA -0.105 61.212 61.300 0.029 0.000 1.345 45 I CB 1.269 39.297 38.000 0.047 0.000 1.407 45 I HN 0.584 nan 8.210 nan 0.000 0.501 46 E N 4.896 125.107 120.200 0.018 0.000 2.028 46 E HA -0.124 4.206 4.350 -0.035 0.000 0.190 46 E C 1.257 177.862 176.600 0.009 0.000 0.984 46 E CA 1.034 57.442 56.400 0.012 0.000 0.800 46 E CB -0.156 29.550 29.700 0.011 0.000 0.758 46 E HN 0.595 nan 8.360 nan 0.000 0.448 47 K N 2.203 122.608 120.400 0.008 0.000 2.278 47 K HA 0.342 4.641 4.320 -0.035 0.000 0.237 47 K C -0.191 176.395 176.600 -0.023 0.000 1.229 47 K CA -0.031 56.254 56.287 -0.003 0.000 1.155 47 K CB -0.585 31.919 32.500 0.006 0.000 1.590 47 K HN -0.092 nan 8.250 nan 0.000 0.290 48 V N 2.246 122.142 119.914 -0.029 0.000 2.459 48 V HA 0.380 4.480 4.120 -0.035 0.000 0.295 48 V C -0.135 175.880 176.094 -0.132 0.000 1.029 48 V CA -0.894 61.369 62.300 -0.061 0.000 0.874 48 V CB 1.460 33.298 31.823 0.026 0.000 0.985 48 V HN 0.833 nan 8.190 nan 0.000 0.438 49 E N 2.718 122.678 120.200 -0.400 0.000 2.264 49 E HA 0.740 5.070 4.350 -0.035 0.000 0.260 49 E C -1.267 174.929 176.600 -0.675 0.000 0.961 49 E CA -0.807 55.249 56.400 -0.573 0.000 0.834 49 E CB 2.172 31.433 29.700 -0.733 0.000 1.230 49 E HN 0.975 nan 8.360 nan 0.000 0.412 50 H N -2.447 116.322 119.070 -0.502 0.000 3.016 50 H HA 0.442 4.977 4.556 -0.036 0.000 0.362 50 H C -0.777 174.486 175.328 -0.109 0.000 1.233 50 H CA -1.094 54.678 56.048 -0.460 0.000 1.124 50 H CB 0.816 29.934 29.762 -1.074 0.000 1.850 50 H HN 0.433 nan 8.280 nan 0.000 0.549 51 S N 0.625 116.423 115.700 0.162 0.000 2.596 51 S HA 0.096 4.545 4.470 -0.035 0.000 0.260 51 S C -0.266 174.426 174.600 0.153 0.000 1.336 51 S CA -0.656 57.639 58.200 0.159 0.000 0.993 51 S CB 0.364 63.685 63.200 0.202 0.000 0.923 51 S HN 0.672 nan 8.310 nan 0.000 0.567 52 D N 0.992 121.446 120.400 0.089 0.000 2.351 52 D HA 0.194 4.813 4.640 -0.035 0.000 0.251 52 D C 0.117 176.450 176.300 0.055 0.000 1.137 52 D CA -0.324 53.720 54.000 0.073 0.000 0.879 52 D CB 0.642 41.463 40.800 0.034 0.000 1.181 52 D HN 0.512 nan 8.370 nan 0.000 0.448 53 L N 2.349 123.607 121.223 0.058 0.000 2.640 53 L HA -0.007 4.312 4.340 -0.035 0.000 0.280 53 L C 0.259 177.118 176.870 -0.018 0.000 1.229 53 L CA 1.119 55.973 54.840 0.023 0.000 0.919 53 L CB 0.135 42.208 42.059 0.023 0.000 1.168 53 L HN 0.272 nan 8.230 nan 0.000 0.496 54 S N 3.618 119.193 115.700 -0.208 0.000 2.806 54 S HA 0.904 5.353 4.470 -0.035 0.000 0.306 54 S C -1.158 173.191 174.600 -0.417 0.000 1.167 54 S CA -0.366 57.605 58.200 -0.381 0.000 0.847 54 S CB 0.940 63.824 63.200 -0.526 0.000 1.216 54 S HN 0.562 nan 8.310 nan 0.000 0.532 55 F N -0.834 118.922 119.950 -0.322 0.000 2.686 55 F HA 0.811 5.317 4.527 -0.035 0.000 0.311 55 F C -0.309 175.525 175.800 0.057 0.000 1.128 55 F CA -0.938 56.947 58.000 -0.192 0.000 0.946 55 F CB 0.805 39.596 39.000 -0.348 0.000 1.336 55 F HN 0.389 nan 8.300 nan 0.000 0.457 56 S N 0.211 116.090 115.700 0.297 0.000 2.694 56 S HA 0.271 4.720 4.470 -0.035 0.000 0.278 56 S C 1.049 175.625 174.600 -0.039 0.000 1.152 56 S CA -0.432 57.846 58.200 0.129 0.000 1.010 56 S CB 1.278 64.532 63.200 0.090 0.000 1.104 56 S HN 0.846 nan 8.310 nan 0.000 0.547 57 K N 0.877 121.186 120.400 -0.152 0.000 2.147 57 K HA -0.140 4.159 4.320 -0.035 0.000 0.205 57 K C 0.634 176.915 176.600 -0.531 0.000 1.049 57 K CA 1.839 57.923 56.287 -0.339 0.000 0.936 57 K CB -0.451 31.915 32.500 -0.224 0.000 0.722 57 K HN 0.587 nan 8.250 nan 0.000 0.446 58 D N -0.784 119.442 120.400 -0.290 0.000 2.336 58 D HA -0.135 4.484 4.640 -0.035 0.000 0.229 58 D C -0.236 176.011 176.300 -0.088 0.000 1.061 58 D CA 0.031 53.912 54.000 -0.198 0.000 0.875 58 D CB -0.558 40.209 40.800 -0.055 0.000 0.904 58 D HN 0.600 nan 8.370 nan 0.000 0.525 59 W N -0.040 121.209 121.300 -0.084 0.000 1.828 59 W HA -0.289 4.350 4.660 -0.035 0.000 0.253 59 W C 0.387 176.662 176.519 -0.406 0.000 1.019 59 W CA 0.450 57.616 57.345 -0.298 0.000 0.447 59 W CB -2.467 26.774 29.460 -0.365 0.000 2.033 59 W HN 0.201 nan 8.180 nan 0.000 1.268 60 S N 0.745 116.411 115.700 -0.057 0.000 2.576 60 S HA 0.556 5.005 4.470 -0.035 0.000 0.276 60 S C -0.168 174.268 174.600 -0.274 0.000 1.339 60 S CA -0.543 57.581 58.200 -0.126 0.000 1.039 60 S CB 0.777 63.973 63.200 -0.007 0.000 0.902 60 S HN 0.069 nan 8.310 nan 0.000 0.516 61 F N 1.725 121.474 119.950 -0.335 0.000 2.370 61 F HA 0.554 5.060 4.527 -0.035 0.000 0.324 61 F C 0.254 175.733 175.800 -0.536 0.000 1.116 61 F CA -0.636 57.039 58.000 -0.542 0.000 1.123 61 F CB 0.797 39.237 39.000 -0.933 0.000 1.238 61 F HN 0.753 nan 8.300 nan 0.000 0.536 62 Y N -0.327 119.963 120.300 -0.016 0.000 2.534 62 Y HA 0.838 5.366 4.550 -0.036 0.000 0.345 62 Y C -1.998 174.037 175.900 0.224 0.000 1.031 62 Y CA -1.686 56.451 58.100 0.061 0.000 1.022 62 Y CB 1.222 39.696 38.460 0.023 0.000 1.292 62 Y HN 0.456 nan 8.280 nan 0.000 0.459 63 L N 3.822 125.305 121.223 0.434 0.000 2.445 63 L HA 0.528 4.847 4.340 -0.035 0.000 0.262 63 L C -1.644 175.510 176.870 0.474 0.000 0.974 63 L CA -1.098 53.972 54.840 0.384 0.000 0.822 63 L CB 2.603 44.863 42.059 0.336 0.000 1.339 63 L HN 0.754 nan 8.230 nan 0.000 0.409 64 L N 2.208 123.693 121.223 0.437 0.000 2.305 64 L HA 0.542 4.862 4.340 -0.035 0.000 0.284 64 L C -1.376 175.695 176.870 0.334 0.000 1.013 64 L CA 0.070 55.200 54.840 0.484 0.000 0.819 64 L CB 0.918 43.227 42.059 0.418 0.000 1.227 64 L HN 0.267 nan 8.230 nan 0.000 0.417 65 Y N 5.437 125.905 120.300 0.280 0.000 2.342 65 Y HA 0.626 5.154 4.550 -0.036 0.000 0.334 65 Y C -0.607 175.389 175.900 0.161 0.000 1.067 65 Y CA -0.107 58.091 58.100 0.163 0.000 1.128 65 Y CB 1.439 39.932 38.460 0.055 0.000 1.200 65 Y HN 0.604 nan 8.280 nan 0.000 0.464 66 Y N -0.863 119.510 120.300 0.120 0.000 2.592 66 Y HA 0.760 5.288 4.550 -0.036 0.000 0.334 66 Y C -0.969 174.960 175.900 0.049 0.000 1.136 66 Y CA -1.129 56.988 58.100 0.029 0.000 1.042 66 Y CB 1.867 40.330 38.460 0.004 0.000 1.325 66 Y HN 0.552 nan 8.280 nan 0.000 0.457 67 T N 0.794 115.439 114.554 0.151 0.000 2.840 67 T HA 0.307 4.636 4.350 -0.035 0.000 0.317 67 T C -1.592 173.195 174.700 0.146 0.000 1.401 67 T CA -0.765 61.402 62.100 0.113 0.000 1.028 67 T CB 1.586 70.460 68.868 0.009 0.000 1.317 67 T HN 0.810 nan 8.240 nan 0.000 0.495 68 E N 1.764 122.026 120.200 0.103 0.000 2.392 68 E HA 0.492 4.822 4.350 -0.035 0.000 0.264 68 E C -0.709 175.910 176.600 0.032 0.000 1.024 68 E CA -0.103 56.250 56.400 -0.079 0.000 0.903 68 E CB 0.533 30.133 29.700 -0.167 0.000 0.963 68 E HN 0.431 nan 8.360 nan 0.000 0.432 69 F N -1.335 118.413 119.950 -0.338 0.000 2.686 69 F HA 0.472 4.964 4.527 -0.058 0.000 0.311 69 F C -1.282 174.329 175.800 -0.315 0.000 1.128 69 F CA -1.208 56.595 58.000 -0.328 0.000 0.946 69 F CB 1.246 39.917 39.000 -0.547 0.000 1.336 69 F HN 0.078 nan 8.300 nan 0.000 0.457 70 T N 3.595 117.813 114.554 -0.559 0.000 2.864 70 T HA 0.490 4.819 4.350 -0.035 0.000 0.310 70 T C -2.883 171.489 174.700 -0.545 0.000 1.040 70 T CA -1.215 60.533 62.100 -0.586 0.000 0.977 70 T CB 1.268 69.997 68.868 -0.232 0.000 0.976 70 T HN 0.359 nan 8.240 nan 0.000 0.459 71 P HA 0.232 nan 4.420 nan 0.000 0.266 71 P C -0.036 177.296 177.300 0.053 0.000 1.195 71 P CA -0.031 62.965 63.100 -0.174 0.000 0.768 71 P CB 0.460 32.149 31.700 -0.018 0.000 0.838 72 T N -1.980 112.706 114.554 0.219 0.000 2.812 72 T HA 0.333 4.663 4.350 -0.035 0.000 0.294 72 T C 0.798 175.594 174.700 0.159 0.000 1.159 72 T CA -0.714 61.473 62.100 0.145 0.000 1.008 72 T CB 1.342 70.282 68.868 0.120 0.000 1.289 72 T HN 0.243 nan 8.240 nan 0.000 0.514 73 E N 0.209 120.468 120.200 0.098 0.000 2.152 73 E HA -0.067 4.262 4.350 -0.035 0.000 0.192 73 E C 1.867 178.514 176.600 0.078 0.000 0.983 73 E CA 1.064 57.512 56.400 0.079 0.000 0.818 73 E CB -0.008 29.721 29.700 0.049 0.000 0.758 73 E HN 0.746 nan 8.360 nan 0.000 0.467 74 K N 0.190 120.634 120.400 0.074 0.000 2.308 74 K HA 0.079 4.378 4.320 -0.035 0.000 0.197 74 K C 0.113 176.739 176.600 0.042 0.000 1.049 74 K CA 0.212 56.529 56.287 0.049 0.000 0.991 74 K CB 0.418 32.937 32.500 0.032 0.000 0.836 74 K HN -0.150 nan 8.250 nan 0.000 0.500 75 D N 2.644 123.085 120.400 0.069 0.000 2.256 75 D HA 0.133 4.752 4.640 -0.035 0.000 0.250 75 D C -0.755 175.525 176.300 -0.034 0.000 1.093 75 D CA 0.049 54.031 54.000 -0.030 0.000 0.882 75 D CB 1.475 42.252 40.800 -0.039 0.000 1.185 75 D HN 0.188 nan 8.370 nan 0.000 0.437 76 E N 1.521 121.618 120.200 -0.172 0.000 2.151 76 E HA 0.316 4.645 4.350 -0.035 0.000 0.275 76 E C -0.830 175.634 176.600 -0.226 0.000 0.936 76 E CA -0.613 55.755 56.400 -0.054 0.000 0.777 76 E CB 1.329 31.027 29.700 -0.004 0.000 1.108 76 E HN 0.336 nan 8.360 nan 0.000 0.401 77 Y N 0.825 121.284 120.300 0.266 0.000 2.509 77 Y HA 0.714 5.288 4.550 0.041 0.000 0.341 77 Y C 0.211 176.215 175.900 0.173 0.000 1.038 77 Y CA -0.703 57.509 58.100 0.186 0.000 1.089 77 Y CB 2.157 40.698 38.460 0.135 0.000 1.241 77 Y HN 0.598 nan 8.280 nan 0.000 0.468 78 A N 0.431 123.385 122.820 0.223 0.000 2.586 78 A HA 0.647 4.946 4.320 -0.035 0.000 0.290 78 A C -1.917 175.709 177.584 0.069 0.000 1.086 78 A CA -0.756 51.369 52.037 0.146 0.000 0.665 78 A CB 1.018 20.076 19.000 0.097 0.000 1.279 78 A HN 0.833 nan 8.150 nan 0.000 0.423 79 c N 0.638 119.266 118.600 0.048 0.000 2.417 79 c HA 0.866 5.415 4.570 -0.035 0.000 0.324 79 c C -0.057 174.018 174.090 -0.026 0.000 1.240 79 c CA -0.447 55.877 56.329 -0.008 0.000 1.632 79 c CB 0.624 43.132 42.510 -0.003 0.000 2.241 79 c HN 0.910 nan 8.230 nan 0.000 0.499 80 R N 4.627 125.087 120.500 -0.066 0.000 2.393 80 R HA 0.766 5.085 4.340 -0.035 0.000 0.315 80 R C -1.827 174.402 176.300 -0.119 0.000 0.952 80 R CA -0.331 55.727 56.100 -0.070 0.000 0.842 80 R CB 1.417 31.683 30.300 -0.056 0.000 1.163 80 R HN 0.651 nan 8.270 nan 0.000 0.450 81 V N 4.340 124.190 119.914 -0.107 0.000 2.540 81 V HA 0.412 4.512 4.120 -0.035 0.000 0.302 81 V C -0.647 175.387 176.094 -0.100 0.000 1.035 81 V CA -0.955 61.257 62.300 -0.146 0.000 0.873 81 V CB 1.799 33.526 31.823 -0.159 0.000 0.992 81 V HN 0.732 nan 8.190 nan 0.000 0.428 82 N N 2.334 120.972 118.700 -0.103 0.000 2.272 82 N HA 0.563 5.283 4.740 -0.035 0.000 0.305 82 N C -1.317 174.187 175.510 -0.010 0.000 1.103 82 N CA -0.429 52.590 53.050 -0.051 0.000 0.791 82 N CB 1.840 40.294 38.487 -0.055 0.000 1.356 82 N HN 0.914 nan 8.380 nan 0.000 0.486 83 H N 1.338 120.346 119.070 -0.104 0.000 3.042 83 H HA 0.159 4.694 4.556 -0.035 0.000 0.346 83 H C -0.025 175.279 175.328 -0.040 0.000 1.294 83 H CA -0.476 55.516 56.048 -0.095 0.000 1.141 83 H CB 1.633 31.323 29.762 -0.121 0.000 1.872 83 H HN 0.270 nan 8.280 nan 0.000 0.541 84 V N 2.886 122.499 119.914 -0.501 0.000 2.568 84 V HA -0.209 3.891 4.120 -0.035 0.000 0.253 84 V C 2.082 178.146 176.094 -0.050 0.000 1.072 84 V CA 3.048 65.204 62.300 -0.240 0.000 1.084 84 V CB -0.633 31.032 31.823 -0.264 0.000 0.676 84 V HN 0.893 nan 8.190 nan 0.000 0.469 85 T N -1.970 112.652 114.554 0.113 0.000 3.118 85 T HA 0.156 4.485 4.350 -0.035 0.000 0.260 85 T C 0.518 175.292 174.700 0.122 0.000 1.139 85 T CA 0.235 62.446 62.100 0.185 0.000 1.085 85 T CB -0.442 68.615 68.868 0.315 0.000 0.934 85 T HN 0.381 nan 8.240 nan 0.000 0.518 86 L N 2.226 123.506 121.223 0.096 0.000 2.313 86 L HA 0.416 4.735 4.340 -0.035 0.000 0.283 86 L C 1.567 178.451 176.870 0.024 0.000 1.013 86 L CA -0.728 54.145 54.840 0.054 0.000 0.816 86 L CB 1.818 43.906 42.059 0.047 0.000 1.236 86 L HN 0.161 nan 8.230 nan 0.000 0.419 87 S N 1.764 117.475 115.700 0.019 0.000 2.423 87 S HA -0.095 4.355 4.470 -0.035 0.000 0.231 87 S C 0.463 175.064 174.600 0.001 0.000 1.014 87 S CA 0.425 58.630 58.200 0.008 0.000 0.965 87 S CB -0.134 63.071 63.200 0.009 0.000 0.785 87 S HN 0.767 nan 8.310 nan 0.000 0.495 88 Q N -0.535 119.266 119.800 0.002 0.000 2.482 88 Q HA 0.610 4.929 4.340 -0.035 0.000 0.286 88 Q C -3.527 172.468 176.000 -0.007 0.000 1.007 88 Q CA -2.551 53.250 55.803 -0.005 0.000 0.801 88 Q CB 0.627 29.363 28.738 -0.004 0.000 1.455 88 Q HN -0.057 nan 8.270 nan 0.000 0.398 89 P HA 0.011 nan 4.420 nan 0.000 0.265 89 P C -1.280 176.009 177.300 -0.018 0.000 1.193 89 P CA 0.074 63.160 63.100 -0.023 0.000 0.765 89 P CB 0.454 32.136 31.700 -0.029 0.000 0.823 90 K N 3.808 124.195 120.400 -0.022 0.000 2.213 90 K HA 0.432 4.731 4.320 -0.035 0.000 0.270 90 K C -0.810 175.781 176.600 -0.015 0.000 1.002 90 K CA -0.489 55.790 56.287 -0.013 0.000 0.868 90 K CB 0.365 32.858 32.500 -0.012 0.000 1.093 90 K HN 0.396 nan 8.250 nan 0.000 0.454 91 I N 4.762 125.331 120.570 -0.002 0.000 2.378 91 I HA 0.235 4.384 4.170 -0.035 0.000 0.291 91 I C -0.818 175.314 176.117 0.025 0.000 0.992 91 I CA -1.139 60.165 61.300 0.006 0.000 1.154 91 I CB 1.947 39.951 38.000 0.008 0.000 1.315 91 I HN 0.289 nan 8.210 nan 0.000 0.448 92 V N 6.885 126.822 119.914 0.039 0.000 2.409 92 V HA 0.304 4.403 4.120 -0.035 0.000 0.291 92 V C 0.098 176.252 176.094 0.100 0.000 1.020 92 V CA -0.966 61.373 62.300 0.066 0.000 0.848 92 V CB 1.547 33.416 31.823 0.077 0.000 0.990 92 V HN 0.631 nan 8.190 nan 0.000 0.430 93 K N 3.195 123.657 120.400 0.104 0.000 2.270 93 K HA 0.162 4.461 4.320 -0.035 0.000 0.276 93 K C -0.467 176.264 176.600 0.218 0.000 1.023 93 K CA -0.431 55.943 56.287 0.146 0.000 0.955 93 K CB 1.129 33.689 32.500 0.099 0.000 0.975 93 K HN 0.676 nan 8.250 nan 0.000 0.471 94 W N 4.003 125.361 121.300 0.098 0.000 2.253 94 W HA 0.017 4.645 4.660 -0.053 0.000 0.322 94 W C -0.416 176.180 176.519 0.127 0.000 1.342 94 W CA 0.104 57.517 57.345 0.114 0.000 1.218 94 W CB 0.410 29.945 29.460 0.125 0.000 1.205 94 W HN 0.433 nan 8.180 nan 0.000 0.551 95 D N 5.840 125.942 120.400 -0.496 0.000 2.481 95 D HA 0.142 4.762 4.640 -0.035 0.000 0.246 95 D C 1.277 177.056 176.300 -0.868 0.000 1.109 95 D CA -0.576 53.065 54.000 -0.598 0.000 0.845 95 D CB 1.265 41.931 40.800 -0.223 0.000 1.160 95 D HN 0.682 nan 8.370 nan 0.000 0.534 96 R N 2.282 122.124 120.500 -1.098 0.000 2.293 96 R HA -0.054 4.265 4.340 -0.035 0.000 0.219 96 R C -0.236 175.964 176.300 -0.166 0.000 1.091 96 R CA 0.877 56.588 56.100 -0.648 0.000 1.004 96 R CB 0.089 30.105 30.300 -0.472 0.000 0.865 96 R HN 0.166 nan 8.270 nan 0.000 0.469 97 D N 0.246 120.543 120.400 -0.172 0.000 2.339 97 D HA 0.178 4.798 4.640 -0.035 0.000 0.217 97 D C 0.511 176.798 176.300 -0.022 0.000 1.050 97 D CA 0.561 54.523 54.000 -0.062 0.000 0.856 97 D CB 0.319 41.080 40.800 -0.065 0.000 0.922 97 D HN 0.314 nan 8.370 nan 0.000 0.518 98 M N 0.000 119.595 119.600 -0.009 0.000 2.572 98 M HA 0.000 4.459 4.480 -0.035 0.000 0.227 98 M CA 0.000 55.321 55.300 0.035 0.000 0.988 98 M CB 0.000 32.613 32.600 0.022 0.000 1.302 98 M HN 0.000 nan 8.290 nan 0.000 0.411