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 2dev_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.870 174.900 -0.050 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 K N -0.186 120.174 120.400 -0.066 0.000 2.258 3 K HA 0.577 4.896 4.320 -0.001 0.000 0.264 3 K C -0.857 175.626 176.600 -0.195 0.000 1.007 3 K CA -0.087 56.099 56.287 -0.168 0.000 0.941 3 K CB 1.786 34.152 32.500 -0.222 0.000 0.966 3 K HN 0.184 nan 8.250 nan 0.000 0.480 4 V N 2.641 122.368 119.914 -0.311 0.000 2.709 4 V HA 0.355 4.474 4.120 -0.001 0.000 0.308 4 V C -1.298 174.574 176.094 -0.371 0.000 1.062 4 V CA -0.875 61.299 62.300 -0.209 0.000 0.901 4 V CB 1.216 32.980 31.823 -0.097 0.000 1.003 4 V HN 0.599 nan 8.190 nan 0.000 0.425 5 Y N 2.171 122.477 120.300 0.010 0.000 2.587 5 Y HA 0.708 5.258 4.550 -0.001 0.000 0.337 5 Y C 0.107 175.901 175.900 -0.177 0.000 1.065 5 Y CA -0.853 57.227 58.100 -0.034 0.000 1.126 5 Y CB 1.913 40.468 38.460 0.158 0.000 1.279 5 Y HN 0.479 nan 8.280 nan 0.000 0.489 6 K N 1.165 121.363 120.400 -0.338 0.000 2.435 6 K HA 0.597 4.917 4.320 -0.001 0.000 0.251 6 K C -1.786 174.385 176.600 -0.715 0.000 0.954 6 K CA -0.898 55.080 56.287 -0.514 0.000 0.820 6 K CB 1.662 33.778 32.500 -0.640 0.000 1.292 6 K HN 0.675 nan 8.250 nan 0.000 0.436 7 K N 1.976 122.149 120.400 -0.377 0.000 2.378 7 K HA 0.397 4.717 4.320 -0.001 0.000 0.252 7 K C -1.042 175.498 176.600 -0.099 0.000 0.931 7 K CA -0.994 55.125 56.287 -0.280 0.000 0.794 7 K CB 2.167 34.580 32.500 -0.145 0.000 1.181 7 K HN 0.428 nan 8.250 nan 0.000 0.425 8 V N -1.385 118.535 119.914 0.011 0.000 2.864 8 V HA 0.512 4.632 4.120 -0.001 0.000 0.314 8 V C -0.575 175.541 176.094 0.038 0.000 1.073 8 V CA -0.922 61.423 62.300 0.075 0.000 0.956 8 V CB 1.877 33.808 31.823 0.179 0.000 1.023 8 V HN 0.815 nan 8.190 nan 0.000 0.435 9 E N 2.189 122.409 120.200 0.033 0.000 2.133 9 E HA 0.679 5.028 4.350 -0.001 0.000 0.274 9 E C -1.353 175.260 176.600 0.021 0.000 0.930 9 E CA -0.552 55.863 56.400 0.025 0.000 0.770 9 E CB 1.488 31.202 29.700 0.025 0.000 1.104 9 E HN 0.728 nan 8.360 nan 0.000 0.403 10 L N 2.602 123.834 121.223 0.014 0.000 2.279 10 L HA 0.644 4.984 4.340 -0.001 0.000 0.262 10 L C -0.818 176.053 176.870 0.002 0.000 1.019 10 L CA -1.318 53.524 54.840 0.004 0.000 0.823 10 L CB 2.120 44.173 42.059 -0.010 0.000 1.358 10 L HN 0.272 nan 8.230 nan 0.000 0.432 11 V N 0.573 120.486 119.914 -0.002 0.000 2.398 11 V HA 0.437 4.557 4.120 -0.001 0.000 0.282 11 V C 0.283 176.373 176.094 -0.007 0.000 1.014 11 V CA -0.542 61.759 62.300 0.001 0.000 0.838 11 V CB 1.337 33.165 31.823 0.008 0.000 1.018 11 V HN 0.859 nan 8.190 nan 0.000 0.432 12 G N 2.745 111.535 108.800 -0.017 0.000 2.372 12 G HA2 0.594 4.553 3.960 -0.001 0.000 0.283 12 G HA3 0.594 4.553 3.960 -0.001 0.000 0.283 12 G C 0.094 174.993 174.900 -0.002 0.000 1.177 12 G CA 0.075 45.160 45.100 -0.024 0.000 0.842 12 G HN 0.723 nan 8.290 nan 0.000 0.503 13 T N -1.521 113.037 114.554 0.005 0.000 2.930 13 T HA 0.794 5.143 4.350 -0.001 0.000 0.290 13 T C -0.310 174.412 174.700 0.036 0.000 1.052 13 T CA -0.756 61.362 62.100 0.030 0.000 1.017 13 T CB 2.152 71.033 68.868 0.022 0.000 1.137 13 T HN 1.173 nan 8.240 nan 0.000 0.511 14 S N -0.409 115.335 115.700 0.074 0.000 2.608 14 S HA 0.262 4.732 4.470 -0.001 0.000 0.285 14 S C -0.351 174.331 174.600 0.138 0.000 1.108 14 S CA -0.621 57.627 58.200 0.080 0.000 0.858 14 S CB 1.394 64.633 63.200 0.064 0.000 1.077 14 S HN 0.840 nan 8.310 nan 0.000 0.450 15 E N 1.202 121.461 120.200 0.098 0.000 2.474 15 E HA 0.050 4.399 4.350 -0.001 0.000 0.194 15 E C 0.788 177.489 176.600 0.169 0.000 1.041 15 E CA 0.035 56.490 56.400 0.091 0.000 0.874 15 E CB 0.263 29.980 29.700 0.029 0.000 0.914 15 E HN 0.501 nan 8.360 nan 0.000 0.498 16 E N 0.588 120.884 120.200 0.160 0.000 2.030 16 E HA 0.084 4.434 4.350 -0.001 0.000 0.189 16 E C 1.189 177.880 176.600 0.152 0.000 0.974 16 E CA 0.870 57.347 56.400 0.128 0.000 0.807 16 E CB -0.007 29.723 29.700 0.051 0.000 0.771 16 E HN 0.194 nan 8.360 nan 0.000 0.451 17 G N -1.093 107.722 108.800 0.024 0.000 2.489 17 G HA2 0.329 4.289 3.960 -0.001 0.000 0.305 17 G HA3 0.329 4.289 3.960 -0.001 0.000 0.305 17 G C 0.235 174.854 174.900 -0.467 0.000 1.311 17 G CA -0.499 44.364 45.100 -0.396 0.000 0.813 17 G HN 0.047 nan 8.290 nan 0.000 0.480 18 L N -0.281 120.601 121.223 -0.568 0.000 1.988 18 L HA -0.004 4.336 4.340 -0.001 0.000 0.207 18 L C 2.826 179.594 176.870 -0.171 0.000 1.071 18 L CA 1.730 56.374 54.840 -0.326 0.000 0.744 18 L CB -0.465 41.437 42.059 -0.261 0.000 0.893 18 L HN 0.635 nan 8.230 nan 0.000 0.433 19 E N 0.403 120.519 120.200 -0.139 0.000 2.130 19 E HA -0.244 4.106 4.350 -0.001 0.000 0.196 19 E C 2.211 178.754 176.600 -0.095 0.000 0.998 19 E CA 1.499 57.842 56.400 -0.095 0.000 0.806 19 E CB -0.306 29.356 29.700 -0.064 0.000 0.738 19 E HN 0.484 nan 8.360 nan 0.000 0.459 20 A N 0.873 123.641 122.820 -0.087 0.000 1.902 20 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 20 A C 2.365 179.915 177.584 -0.058 0.000 1.181 20 A CA 1.822 53.824 52.037 -0.059 0.000 0.623 20 A CB -0.810 18.171 19.000 -0.031 0.000 0.818 20 A HN 0.308 nan 8.150 nan 0.000 0.443 21 A N -0.218 122.568 122.820 -0.055 0.000 1.930 21 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 21 A C 2.109 179.643 177.584 -0.084 0.000 1.175 21 A CA 1.373 53.387 52.037 -0.039 0.000 0.627 21 A CB -0.548 18.451 19.000 -0.002 0.000 0.815 21 A HN 0.503 nan 8.150 nan 0.000 0.443 22 I N -0.596 119.897 120.570 -0.129 0.000 2.142 22 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 22 I C 2.715 178.693 176.117 -0.233 0.000 1.078 22 I CA 1.235 62.400 61.300 -0.226 0.000 1.343 22 I CB -0.404 37.408 38.000 -0.313 0.000 1.046 22 I HN 0.350 nan 8.210 nan 0.000 0.405 23 Q N 0.614 120.310 119.800 -0.174 0.000 2.135 23 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 23 Q C 2.427 178.367 176.000 -0.101 0.000 0.981 23 Q CA 1.841 57.563 55.803 -0.134 0.000 0.856 23 Q CB -0.444 28.240 28.738 -0.090 0.000 0.902 23 Q HN 0.579 nan 8.270 nan 0.000 0.425 24 A N 1.116 123.887 122.820 -0.081 0.000 1.902 24 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 24 A C 2.351 179.895 177.584 -0.068 0.000 1.181 24 A CA 2.001 54.003 52.037 -0.059 0.000 0.623 24 A CB -0.688 18.288 19.000 -0.040 0.000 0.818 24 A HN 0.380 nan 8.150 nan 0.000 0.443 25 A N -0.194 122.575 122.820 -0.085 0.000 1.877 25 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 25 A C 2.141 179.670 177.584 -0.093 0.000 1.186 25 A CA 1.493 53.480 52.037 -0.083 0.000 0.620 25 A CB -0.635 18.309 19.000 -0.093 0.000 0.822 25 A HN 0.476 nan 8.150 nan 0.000 0.443 26 L N -0.884 120.264 121.223 -0.125 0.000 2.131 26 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 26 L C 3.033 179.855 176.870 -0.080 0.000 1.092 26 L CA 0.923 55.697 54.840 -0.111 0.000 0.759 26 L CB -0.659 41.314 42.059 -0.143 0.000 0.903 26 L HN 0.470 nan 8.230 nan 0.000 0.435 27 A N 0.538 123.314 122.820 -0.073 0.000 1.873 27 A HA -0.227 4.092 4.320 -0.001 0.000 0.215 27 A C 2.381 179.930 177.584 -0.057 0.000 1.186 27 A CA 1.679 53.681 52.037 -0.058 0.000 0.616 27 A CB -0.419 18.551 19.000 -0.050 0.000 0.823 27 A HN 0.292 nan 8.150 nan 0.000 0.442 28 R N 0.308 120.773 120.500 -0.057 0.000 2.115 28 R HA 0.069 4.409 4.340 -0.001 0.000 0.230 28 R C 2.015 178.274 176.300 -0.068 0.000 1.111 28 R CA 1.771 57.838 56.100 -0.055 0.000 0.976 28 R CB -0.871 29.401 30.300 -0.047 0.000 0.870 28 R HN 0.363 nan 8.270 nan 0.000 0.445 29 A N 0.529 123.304 122.820 -0.075 0.000 1.902 29 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 29 A C 2.237 179.748 177.584 -0.121 0.000 1.181 29 A CA 1.453 53.432 52.037 -0.097 0.000 0.623 29 A CB -0.561 18.387 19.000 -0.086 0.000 0.818 29 A HN 0.378 nan 8.150 nan 0.000 0.443 30 R N -0.363 120.079 120.500 -0.098 0.000 2.159 30 R HA -0.138 4.201 4.340 -0.001 0.000 0.237 30 R C 1.740 177.979 176.300 -0.102 0.000 1.131 30 R CA 1.341 57.382 56.100 -0.098 0.000 0.982 30 R CB -0.077 30.181 30.300 -0.070 0.000 0.868 30 R HN 0.354 nan 8.270 nan 0.000 0.453 31 K N -0.776 119.570 120.400 -0.089 0.000 2.097 31 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 31 K C 1.770 178.315 176.600 -0.092 0.000 1.049 31 K CA 1.921 58.161 56.287 -0.079 0.000 0.933 31 K CB -0.009 32.453 32.500 -0.063 0.000 0.717 31 K HN 0.374 nan 8.250 nan 0.000 0.442 32 T N -3.000 111.484 114.554 -0.116 0.000 3.058 32 T HA 0.323 4.673 4.350 -0.001 0.000 0.278 32 T C 0.606 175.192 174.700 -0.190 0.000 0.974 32 T CA -0.393 61.633 62.100 -0.125 0.000 0.893 32 T CB 0.167 68.975 68.868 -0.099 0.000 1.138 32 T HN -0.121 nan 8.240 nan 0.000 0.529 33 L N 1.382 122.449 121.223 -0.259 0.000 2.346 33 L HA 0.697 5.036 4.340 -0.001 0.000 0.274 33 L C -0.278 176.382 176.870 -0.349 0.000 1.007 33 L CA -1.285 53.292 54.840 -0.438 0.000 0.818 33 L CB 2.257 43.895 42.059 -0.700 0.000 1.284 33 L HN -0.030 nan 8.230 nan 0.000 0.424 34 R N 1.235 121.531 120.500 -0.340 0.000 2.711 34 R HA 0.516 4.855 4.340 -0.001 0.000 0.284 34 R C -0.741 175.451 176.300 -0.180 0.000 0.968 34 R CA -0.920 54.987 56.100 -0.323 0.000 0.924 34 R CB 1.187 31.265 30.300 -0.371 0.000 1.162 34 R HN 0.645 nan 8.270 nan 0.000 0.465 35 H N 0.382 119.471 119.070 0.031 0.000 2.931 35 H HA -0.143 4.413 4.556 -0.001 0.000 0.290 35 H C -0.552 174.890 175.328 0.189 0.000 1.264 35 H CA 0.161 56.281 56.048 0.119 0.000 1.140 35 H CB -1.652 28.203 29.762 0.155 0.000 1.343 35 H HN 0.478 nan 8.280 nan 0.000 0.403 36 L N 1.238 122.563 121.223 0.170 0.000 2.559 36 L HA -0.037 4.303 4.340 -0.001 0.000 0.274 36 L C 1.330 178.337 176.870 0.228 0.000 1.205 36 L CA 0.664 55.614 54.840 0.183 0.000 0.907 36 L CB 0.400 42.503 42.059 0.072 0.000 1.153 36 L HN 0.162 nan 8.230 nan 0.000 0.490 37 D N 1.658 122.216 120.400 0.264 0.000 2.716 37 D HA 0.097 4.736 4.640 -0.001 0.000 0.273 37 D C -0.165 176.366 176.300 0.383 0.000 1.024 37 D CA 0.559 54.764 54.000 0.341 0.000 0.944 37 D CB 0.515 41.610 40.800 0.491 0.000 1.186 37 D HN 0.563 nan 8.370 nan 0.000 0.485 38 W N 0.883 122.238 121.300 0.091 0.000 3.042 38 W HA 0.577 5.237 4.660 -0.001 0.000 0.342 38 W C -1.781 174.819 176.519 0.134 0.000 1.240 38 W CA -1.374 55.992 57.345 0.034 0.000 1.166 38 W CB 0.418 29.814 29.460 -0.107 0.000 1.469 38 W HN -0.168 nan 8.180 nan 0.000 0.579 39 F N -0.244 119.761 119.950 0.092 0.000 2.629 39 F HA 0.845 5.372 4.527 -0.001 0.000 0.316 39 F C -1.195 174.699 175.800 0.157 0.000 1.081 39 F CA -1.682 56.296 58.000 -0.036 0.000 0.954 39 F CB 2.102 41.090 39.000 -0.020 0.000 1.337 39 F HN 0.473 nan 8.300 nan 0.000 0.474 40 E N 1.406 121.767 120.200 0.268 0.000 2.260 40 E HA 0.473 4.823 4.350 -0.001 0.000 0.266 40 E C -1.586 175.155 176.600 0.235 0.000 0.887 40 E CA -1.077 55.437 56.400 0.189 0.000 0.777 40 E CB 2.869 32.676 29.700 0.179 0.000 1.205 40 E HN 0.549 nan 8.360 nan 0.000 0.414 41 V N 4.463 124.512 119.914 0.226 0.000 2.508 41 V HA 0.043 4.163 4.120 -0.001 0.000 0.281 41 V C 0.969 177.128 176.094 0.108 0.000 1.041 41 V CA 0.068 62.474 62.300 0.176 0.000 1.016 41 V CB 0.918 32.840 31.823 0.166 0.000 0.984 41 V HN 0.661 nan 8.190 nan 0.000 0.478 42 K N 2.948 123.399 120.400 0.086 0.000 2.190 42 K HA 0.305 4.625 4.320 -0.001 0.000 0.202 42 K C 0.362 176.993 176.600 0.053 0.000 1.045 42 K CA 0.632 56.957 56.287 0.064 0.000 0.976 42 K CB 0.638 33.171 32.500 0.056 0.000 0.849 42 K HN 0.732 nan 8.250 nan 0.000 0.468 43 E N -0.092 120.139 120.200 0.052 0.000 2.408 43 E HA 0.496 4.845 4.350 -0.001 0.000 0.275 43 E C -1.025 175.605 176.600 0.049 0.000 0.935 43 E CA -0.553 55.875 56.400 0.045 0.000 0.775 43 E CB 2.813 32.536 29.700 0.039 0.000 1.277 43 E HN -0.083 nan 8.360 nan 0.000 0.455 44 I N 2.454 123.055 120.570 0.051 0.000 2.497 44 I HA 0.369 4.538 4.170 -0.001 0.000 0.284 44 I C -0.332 175.827 176.117 0.069 0.000 1.060 44 I CA -0.444 60.894 61.300 0.062 0.000 1.071 44 I CB 0.954 38.990 38.000 0.060 0.000 1.216 44 I HN 0.453 nan 8.210 nan 0.000 0.442 45 R N 4.489 125.034 120.500 0.075 0.000 3.003 45 R HA 0.995 5.334 4.340 -0.001 0.000 0.251 45 R C -0.625 175.718 176.300 0.070 0.000 1.265 45 R CA -1.138 54.999 56.100 0.063 0.000 1.026 45 R CB 2.166 32.489 30.300 0.038 0.000 1.307 45 R HN 0.552 nan 8.270 nan 0.000 0.475 46 G N -0.338 108.478 108.800 0.027 0.000 2.451 46 G HA2 0.373 4.333 3.960 -0.001 0.000 0.292 46 G HA3 0.373 4.333 3.960 -0.001 0.000 0.292 46 G C -1.372 173.501 174.900 -0.046 0.000 1.427 46 G CA -0.426 44.664 45.100 -0.016 0.000 0.792 46 G HN 0.774 nan 8.290 nan 0.000 0.498 47 T N -1.429 113.080 114.554 -0.075 0.000 2.929 47 T HA 0.756 5.106 4.350 -0.001 0.000 0.284 47 T C -0.043 174.601 174.700 -0.093 0.000 1.014 47 T CA -0.634 61.427 62.100 -0.066 0.000 1.051 47 T CB 1.589 70.426 68.868 -0.052 0.000 1.028 47 T HN 0.525 nan 8.240 nan 0.000 0.485 48 I N 1.597 122.126 120.570 -0.068 0.000 2.377 48 I HA 0.632 4.801 4.170 -0.001 0.000 0.293 48 I C 0.876 176.959 176.117 -0.056 0.000 0.987 48 I CA -0.761 60.497 61.300 -0.070 0.000 1.185 48 I CB 1.654 39.625 38.000 -0.050 0.000 1.341 48 I HN 0.945 nan 8.210 nan 0.000 0.455 49 G N 3.331 112.095 108.800 -0.060 0.000 3.108 49 G HA2 0.349 4.308 3.960 -0.001 0.000 0.268 49 G HA3 0.349 4.308 3.960 -0.001 0.000 0.268 49 G C 0.236 175.114 174.900 -0.036 0.000 1.361 49 G CA -0.312 44.761 45.100 -0.045 0.000 1.047 49 G HN 0.663 nan 8.290 nan 0.000 0.540 50 E N -0.456 119.727 120.200 -0.028 0.000 2.153 50 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 50 E C 2.251 178.838 176.600 -0.022 0.000 0.988 50 E CA 1.085 57.472 56.400 -0.022 0.000 0.811 50 E CB 0.013 29.703 29.700 -0.017 0.000 0.746 50 E HN 0.380 nan 8.360 nan 0.000 0.466 51 A N 0.450 123.254 122.820 -0.026 0.000 2.251 51 A HA 0.409 4.728 4.320 -0.001 0.000 0.209 51 A C 1.147 178.713 177.584 -0.030 0.000 1.187 51 A CA 0.790 52.813 52.037 -0.023 0.000 0.823 51 A CB 0.052 19.039 19.000 -0.020 0.000 0.846 51 A HN 0.329 nan 8.150 nan 0.000 0.486 52 G N -1.319 107.456 108.800 -0.042 0.000 2.785 52 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.218 52 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.218 52 G C -0.209 174.634 174.900 -0.095 0.000 1.251 52 G CA -0.326 44.742 45.100 -0.053 0.000 1.129 52 G HN 0.686 nan 8.290 nan 0.000 0.573 53 V N 3.082 122.909 119.914 -0.145 0.000 2.485 53 V HA 0.267 4.387 4.120 -0.001 0.000 0.287 53 V C 1.723 177.666 176.094 -0.251 0.000 1.022 53 V CA 1.622 63.751 62.300 -0.284 0.000 1.067 53 V CB 1.103 32.582 31.823 -0.573 0.000 0.967 53 V HN 0.858 nan 8.190 nan 0.000 0.479 54 K N 4.286 124.562 120.400 -0.207 0.000 2.020 54 K HA 0.137 4.457 4.320 -0.001 0.000 0.206 54 K C 0.499 177.005 176.600 -0.157 0.000 1.038 54 K CA 0.748 56.952 56.287 -0.138 0.000 0.947 54 K CB 0.354 32.799 32.500 -0.092 0.000 0.744 54 K HN 0.752 nan 8.250 nan 0.000 0.442 55 E N -0.192 119.903 120.200 -0.175 0.000 2.272 55 E HA 0.193 4.542 4.350 -0.001 0.000 0.269 55 E C -1.693 174.822 176.600 -0.142 0.000 0.877 55 E CA -0.725 55.605 56.400 -0.118 0.000 0.755 55 E CB 1.645 31.321 29.700 -0.039 0.000 1.192 55 E HN 0.097 nan 8.360 nan 0.000 0.422 56 Y N 1.458 121.754 120.300 -0.007 0.000 2.313 56 Y HA 0.201 4.751 4.550 -0.000 0.000 0.332 56 Y C 0.189 176.084 175.900 -0.008 0.000 1.071 56 Y CA -0.190 57.906 58.100 -0.006 0.000 1.169 56 Y CB 1.243 39.700 38.460 -0.006 0.000 1.192 56 Y HN 0.253 nan 8.280 nan 0.000 0.487 57 Q N 2.488 122.381 119.800 0.155 0.000 2.325 57 Q HA 0.585 4.925 4.340 -0.001 0.000 0.270 57 Q C -1.459 174.584 176.000 0.072 0.000 1.020 57 Q CA -0.862 54.990 55.803 0.082 0.000 0.785 57 Q CB 2.563 31.329 28.738 0.047 0.000 1.259 57 Q HN 0.385 nan 8.270 nan 0.000 0.452 58 V N 3.282 123.222 119.914 0.044 0.000 2.334 58 V HA 0.260 4.380 4.120 -0.001 0.000 0.281 58 V C -0.163 175.944 176.094 0.022 0.000 1.016 58 V CA -0.753 61.565 62.300 0.030 0.000 0.832 58 V CB 1.595 33.420 31.823 0.002 0.000 0.999 58 V HN 0.559 nan 8.190 nan 0.000 0.439 59 V N 7.377 127.311 119.914 0.033 0.000 2.488 59 V HA 0.469 4.589 4.120 -0.001 0.000 0.277 59 V C -0.114 176.007 176.094 0.045 0.000 1.046 59 V CA -0.198 62.121 62.300 0.032 0.000 0.986 59 V CB 0.913 32.756 31.823 0.035 0.000 0.989 59 V HN 0.741 nan 8.190 nan 0.000 0.475 60 L N 2.939 124.187 121.223 0.041 0.000 2.415 60 L HA 0.782 5.122 4.340 -0.001 0.000 0.256 60 L C -0.667 176.239 176.870 0.059 0.000 1.010 60 L CA -1.041 53.843 54.840 0.074 0.000 0.826 60 L CB 1.778 43.893 42.059 0.094 0.000 1.405 60 L HN 0.477 nan 8.230 nan 0.000 0.410 61 E N 0.421 120.666 120.200 0.074 0.000 2.204 61 E HA 0.743 5.092 4.350 -0.001 0.000 0.276 61 E C -1.312 175.271 176.600 -0.028 0.000 0.974 61 E CA -0.999 55.413 56.400 0.020 0.000 0.815 61 E CB 2.630 32.344 29.700 0.024 0.000 1.119 61 E HN 0.464 nan 8.360 nan 0.000 0.393 62 V N 1.959 121.816 119.914 -0.094 0.000 2.444 62 V HA 0.503 4.622 4.120 -0.001 0.000 0.294 62 V C 0.118 175.989 176.094 -0.370 0.000 1.022 62 V CA -0.680 61.525 62.300 -0.160 0.000 0.850 62 V CB 1.843 33.666 31.823 -0.001 0.000 0.992 62 V HN 0.769 nan 8.190 nan 0.000 0.426 63 G N 4.431 112.642 108.800 -0.981 0.000 2.343 63 G HA2 0.750 4.709 3.960 -0.001 0.000 0.319 63 G HA3 0.750 4.709 3.960 -0.001 0.000 0.319 63 G C -1.078 173.477 174.900 -0.574 0.000 1.126 63 G CA -0.355 43.890 45.100 -1.424 0.000 0.889 63 G HN 0.678 nan 8.290 nan 0.000 0.457 64 F N 0.022 119.866 119.950 -0.177 0.000 2.599 64 F HA 0.710 5.237 4.527 -0.001 0.000 0.311 64 F C -0.212 175.792 175.800 0.339 0.000 1.076 64 F CA -1.791 56.286 58.000 0.128 0.000 0.937 64 F CB 1.674 40.711 39.000 0.062 0.000 1.282 64 F HN 0.513 nan 8.300 nan 0.000 0.460 65 R N 2.635 123.464 120.500 0.549 0.000 2.389 65 R HA 0.473 4.812 4.340 -0.001 0.000 0.295 65 R C -1.136 175.245 176.300 0.134 0.000 1.075 65 R CA -0.437 55.742 56.100 0.131 0.000 1.005 65 R CB 0.556 30.851 30.300 -0.009 0.000 0.987 65 R HN 0.902 nan 8.270 nan 0.000 0.452 66 L N 4.458 125.655 121.223 -0.043 0.000 2.290 66 L HA 0.183 4.522 4.340 -0.001 0.000 0.284 66 L C 0.155 177.005 176.870 -0.034 0.000 1.078 66 L CA -0.171 54.693 54.840 0.040 0.000 0.815 66 L CB 1.354 43.407 42.059 -0.009 0.000 1.162 66 L HN 0.639 nan 8.230 nan 0.000 0.435 67 E N 4.947 125.161 120.200 0.024 0.000 2.351 67 E HA 0.099 4.448 4.350 -0.001 0.000 0.266 67 E C -0.028 176.561 176.600 -0.019 0.000 1.031 67 E CA 0.013 56.401 56.400 -0.020 0.000 0.911 67 E CB 0.415 30.147 29.700 0.052 0.000 0.986 67 E HN 0.598 nan 8.360 nan 0.000 0.446 68 E N 0.000 120.173 120.200 -0.045 0.000 2.725 68 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 68 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 68 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440