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 3cpw_1_Y DATA FIRST_RESID 11 DATA SEQUENCE SGRFGARYGR VSRRRVAEIE SEMNEDHACP NCGEDRVDRQ GTGIWQCSYC DATA SEQUENCE DYKFTGGSYK PETPGGKTVR RS 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 11 S HA 0.000 nan 4.470 nan 0.000 0.000 11 S C 0.000 174.547 174.600 -0.088 0.000 0.000 11 S CA 0.000 58.104 58.200 -0.160 0.000 0.000 11 S CB 0.000 63.279 63.200 0.131 0.000 0.000 12 G N 2.613 111.357 108.800 -0.094 0.000 2.534 12 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 12 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 12 G C 1.400 176.273 174.900 -0.045 0.000 1.128 12 G CA 0.589 45.666 45.100 -0.038 0.000 0.784 12 G HN 0.595 nan 8.290 nan 0.000 0.542 13 R N -0.515 119.896 120.500 -0.148 0.000 2.236 13 R HA 0.166 4.506 4.340 -0.000 0.000 0.208 13 R C 1.532 177.867 176.300 0.059 0.000 1.036 13 R CA 0.426 56.465 56.100 -0.102 0.000 1.001 13 R CB -0.587 29.591 30.300 -0.203 0.000 0.896 13 R HN 0.399 nan 8.270 nan 0.000 0.464 14 F N 2.000 122.005 119.950 0.092 0.000 2.811 14 F HA 0.148 4.675 4.527 0.000 0.000 0.301 14 F C 1.801 177.596 175.800 -0.008 0.000 1.151 14 F CA -0.059 58.033 58.000 0.153 0.000 1.412 14 F CB 0.126 39.301 39.000 0.291 0.000 1.113 14 F HN 0.339 nan 8.300 nan 0.000 0.579 15 G N 1.457 110.344 108.800 0.146 0.000 2.594 15 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.297 15 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.297 15 G C 0.854 175.757 174.900 0.006 0.000 1.273 15 G CA 0.163 45.289 45.100 0.042 0.000 0.974 15 G HN 0.449 nan 8.290 nan 0.000 0.552 16 A N 0.192 122.982 122.820 -0.050 0.000 2.370 16 A HA 0.498 4.818 4.320 -0.000 0.000 0.238 16 A C 1.306 178.799 177.584 -0.152 0.000 1.289 16 A CA 0.784 52.781 52.037 -0.068 0.000 0.885 16 A CB -0.132 18.837 19.000 -0.053 0.000 0.961 16 A HN 0.559 nan 8.150 nan 0.000 0.499 17 R N -2.125 118.193 120.500 -0.303 0.000 2.573 17 R HA 0.534 4.874 4.340 -0.000 0.000 0.272 17 R C -0.065 175.834 176.300 -0.669 0.000 1.009 17 R CA -0.397 55.306 56.100 -0.663 0.000 1.059 17 R CB 0.303 29.853 30.300 -1.249 0.000 1.112 17 R HN 0.447 nan 8.270 nan 0.000 0.517 18 Y N -1.086 119.167 120.300 -0.079 0.000 3.297 18 Y HA -0.346 4.204 4.550 -0.000 0.000 0.442 18 Y C 0.916 176.777 175.900 -0.065 0.000 1.265 18 Y CA 0.762 58.795 58.100 -0.113 0.000 2.337 18 Y CB -1.627 36.693 38.460 -0.233 0.000 0.876 18 Y HN 1.044 nan 8.280 nan 0.000 0.487 19 G N -0.114 108.723 108.800 0.062 0.000 2.663 19 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 19 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 19 G C 0.066 175.004 174.900 0.063 0.000 1.288 19 G CA -0.160 44.967 45.100 0.046 0.000 0.836 19 G HN 0.304 nan 8.290 nan 0.000 0.584 20 R N -0.390 120.137 120.500 0.044 0.000 2.171 20 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 20 R C 2.763 179.093 176.300 0.050 0.000 1.113 20 R CA 2.415 58.543 56.100 0.046 0.000 0.887 20 R CB -1.031 29.287 30.300 0.030 0.000 0.830 20 R HN 0.488 nan 8.270 nan 0.000 0.432 21 V N 0.954 120.889 119.914 0.034 0.000 2.222 21 V HA -0.356 3.764 4.120 -0.000 0.000 0.252 21 V C 2.437 178.549 176.094 0.030 0.000 1.060 21 V CA 2.351 64.667 62.300 0.027 0.000 1.027 21 V CB -0.719 31.113 31.823 0.015 0.000 0.644 21 V HN 0.427 nan 8.190 nan 0.000 0.448 22 S N -0.080 115.635 115.700 0.026 0.000 2.368 22 S HA -0.290 4.180 4.470 -0.000 0.000 0.226 22 S C 1.904 176.537 174.600 0.056 0.000 1.044 22 S CA 2.377 60.581 58.200 0.007 0.000 1.062 22 S CB -0.437 62.746 63.200 -0.028 0.000 0.931 22 S HN 0.792 nan 8.310 nan 0.000 0.440 23 R N 0.929 121.503 120.500 0.123 0.000 2.297 23 R HA 0.226 4.566 4.340 -0.000 0.000 0.197 23 R C 2.123 178.505 176.300 0.138 0.000 0.943 23 R CA 0.490 56.725 56.100 0.224 0.000 1.038 23 R CB -0.179 30.343 30.300 0.370 0.000 0.957 23 R HN 0.258 nan 8.270 nan 0.000 0.484 24 R N 1.472 122.022 120.500 0.084 0.000 2.075 24 R HA 0.043 4.383 4.340 -0.000 0.000 0.226 24 R C 1.909 178.233 176.300 0.039 0.000 1.114 24 R CA 0.966 57.099 56.100 0.055 0.000 0.972 24 R CB 0.050 30.373 30.300 0.039 0.000 0.869 24 R HN 0.199 nan 8.270 nan 0.000 0.437 25 R N 0.017 120.535 120.500 0.030 0.000 2.075 25 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 25 R C 2.268 178.565 176.300 -0.006 0.000 1.126 25 R CA 1.356 57.459 56.100 0.004 0.000 0.963 25 R CB -0.322 29.970 30.300 -0.012 0.000 0.858 25 R HN 0.101 nan 8.270 nan 0.000 0.435 26 V N 1.402 121.332 119.914 0.026 0.000 2.469 26 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 26 V C 2.452 178.553 176.094 0.012 0.000 1.064 26 V CA 1.988 64.307 62.300 0.031 0.000 1.066 26 V CB -0.734 31.200 31.823 0.186 0.000 0.667 26 V HN 0.392 nan 8.190 nan 0.000 0.461 27 A N 0.024 122.861 122.820 0.029 0.000 1.832 27 A HA -0.212 4.108 4.320 -0.000 0.000 0.214 27 A C 2.170 179.761 177.584 0.012 0.000 1.200 27 A CA 1.716 53.761 52.037 0.014 0.000 0.610 27 A CB -0.555 18.460 19.000 0.024 0.000 0.842 27 A HN 0.589 nan 8.150 nan 0.000 0.444 28 E N -0.145 120.064 120.200 0.015 0.000 2.070 28 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 28 E C 1.956 178.569 176.600 0.023 0.000 1.004 28 E CA 1.456 57.867 56.400 0.019 0.000 0.805 28 E CB -0.432 29.279 29.700 0.017 0.000 0.744 28 E HN 0.675 nan 8.360 nan 0.000 0.451 29 I N 1.301 121.868 120.570 -0.005 0.000 2.127 29 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 29 I C 2.261 178.394 176.117 0.026 0.000 1.075 29 I CA 1.430 62.717 61.300 -0.022 0.000 1.334 29 I CB -0.288 37.614 38.000 -0.164 0.000 1.040 29 I HN 0.111 nan 8.210 nan 0.000 0.405 30 E N -0.221 119.984 120.200 0.008 0.000 2.274 30 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 30 E C 2.192 178.835 176.600 0.070 0.000 0.996 30 E CA 0.893 57.320 56.400 0.045 0.000 0.840 30 E CB 0.014 29.718 29.700 0.005 0.000 0.772 30 E HN 0.318 nan 8.360 nan 0.000 0.491 31 S N 0.981 116.714 115.700 0.054 0.000 2.357 31 S HA -0.179 4.291 4.470 -0.000 0.000 0.221 31 S C 1.973 176.626 174.600 0.089 0.000 1.031 31 S CA 1.094 59.327 58.200 0.054 0.000 0.982 31 S CB 0.013 63.234 63.200 0.036 0.000 0.853 31 S HN 0.243 nan 8.310 nan 0.000 0.458 32 E N -0.023 120.243 120.200 0.109 0.000 2.208 32 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 32 E C 2.051 178.818 176.600 0.278 0.000 0.988 32 E CA 0.613 57.107 56.400 0.157 0.000 0.828 32 E CB -0.150 29.628 29.700 0.131 0.000 0.763 32 E HN 0.565 nan 8.360 nan 0.000 0.478 33 M N 0.527 120.291 119.600 0.273 0.000 2.175 33 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 33 M C 1.042 177.635 176.300 0.489 0.000 1.063 33 M CA 1.247 56.792 55.300 0.408 0.000 1.119 33 M CB 0.150 32.948 32.600 0.330 0.000 1.377 33 M HN 0.016 nan 8.290 nan 0.000 0.415 34 N N 0.693 119.557 118.700 0.274 0.000 2.353 34 N HA 0.040 4.780 4.740 -0.000 0.000 0.185 34 N C -0.374 175.163 175.510 0.045 0.000 1.098 34 N CA 0.228 53.391 53.050 0.187 0.000 0.872 34 N CB 0.012 38.559 38.487 0.101 0.000 0.970 34 N HN 0.535 nan 8.380 nan 0.000 0.467 35 E N 1.208 121.386 120.200 -0.036 0.000 2.438 35 E HA -0.015 4.335 4.350 -0.000 0.000 0.261 35 E C -0.493 175.766 176.600 -0.568 0.000 1.103 35 E CA 0.193 56.459 56.400 -0.224 0.000 0.959 35 E CB 0.573 30.172 29.700 -0.168 0.000 0.958 35 E HN 0.076 nan 8.360 nan 0.000 0.447 36 D N 1.739 121.926 120.400 -0.354 0.000 2.348 36 D HA 0.099 4.739 4.640 -0.000 0.000 0.253 36 D C -0.202 175.861 176.300 -0.397 0.000 1.161 36 D CA 0.330 54.154 54.000 -0.292 0.000 0.876 36 D CB 0.513 41.246 40.800 -0.111 0.000 1.160 36 D HN 0.294 nan 8.370 nan 0.000 0.459 37 H N 0.121 119.223 119.070 0.053 0.000 2.472 37 H HA 0.440 4.996 4.556 0.000 0.000 0.338 37 H C -0.140 175.211 175.328 0.039 0.000 1.133 37 H CA -0.857 55.203 56.048 0.020 0.000 1.216 37 H CB 1.500 31.243 29.762 -0.031 0.000 1.497 37 H HN 0.354 nan 8.280 nan 0.000 0.500 38 A N 2.221 125.114 122.820 0.122 0.000 2.438 38 A HA 0.109 4.429 4.320 -0.000 0.000 0.280 38 A C 0.835 178.466 177.584 0.078 0.000 1.160 38 A CA -0.351 51.728 52.037 0.071 0.000 0.821 38 A CB -0.729 18.289 19.000 0.030 0.000 1.101 38 A HN 0.839 nan 8.150 nan 0.000 0.515 39 C N 5.490 124.851 119.300 0.102 0.000 2.538 39 C HA 0.196 4.656 4.460 -0.000 0.000 0.408 39 C C -0.691 174.280 174.990 -0.032 0.000 1.421 39 C CA -0.879 58.198 59.018 0.098 0.000 1.642 39 C CB -0.166 27.667 27.740 0.155 0.000 2.553 39 C HN 0.778 nan 8.230 nan 0.000 0.604 40 P HA -0.047 nan 4.420 nan 0.000 0.219 40 P C 1.132 178.279 177.300 -0.255 0.000 1.150 40 P CA 1.146 64.113 63.100 -0.221 0.000 0.814 40 P CB 0.062 31.554 31.700 -0.346 0.000 0.787 41 N N -0.271 118.213 118.700 -0.359 0.000 2.063 41 N HA -0.087 4.653 4.740 -0.000 0.000 0.192 41 N C 0.886 176.287 175.510 -0.181 0.000 1.071 41 N CA 1.141 53.931 53.050 -0.433 0.000 0.858 41 N CB -1.024 37.098 38.487 -0.608 0.000 1.050 41 N HN 0.173 nan 8.380 nan 0.000 0.434 42 C N -1.915 117.345 119.300 -0.066 0.000 2.672 42 C HA 0.727 5.187 4.460 -0.000 0.000 0.317 42 C C 1.778 176.776 174.990 0.014 0.000 2.142 42 C CA -0.075 58.957 59.018 0.025 0.000 1.910 42 C CB 0.085 27.930 27.740 0.176 0.000 1.919 42 C HN 0.478 nan 8.230 nan 0.000 0.515 43 G N -0.778 108.039 108.800 0.030 0.000 3.228 43 G HA2 0.305 4.265 3.960 -0.000 0.000 0.245 43 G HA3 0.305 4.265 3.960 -0.000 0.000 0.245 43 G C 0.078 174.981 174.900 0.005 0.000 1.051 43 G CA 0.076 45.179 45.100 0.004 0.000 0.809 43 G HN 0.726 nan 8.290 nan 0.000 0.531 44 E N 1.659 121.867 120.200 0.013 0.000 2.413 44 E HA 0.146 4.496 4.350 -0.000 0.000 0.263 44 E C -0.312 176.300 176.600 0.019 0.000 1.015 44 E CA -0.045 56.337 56.400 -0.031 0.000 0.916 44 E CB 0.613 30.243 29.700 -0.116 0.000 0.947 44 E HN 0.085 nan 8.360 nan 0.000 0.440 45 D N 4.475 124.871 120.400 -0.006 0.000 2.619 45 D HA 0.076 4.716 4.640 -0.000 0.000 0.224 45 D C 0.177 176.495 176.300 0.030 0.000 1.133 45 D CA 0.180 54.189 54.000 0.014 0.000 1.017 45 D CB 0.210 40.998 40.800 -0.021 0.000 1.077 45 D HN 0.206 nan 8.370 nan 0.000 0.503 46 R N 0.332 120.888 120.500 0.093 0.000 2.616 46 R HA 0.174 4.514 4.340 -0.000 0.000 0.427 46 R C -0.300 176.120 176.300 0.200 0.000 1.030 46 R CA -0.276 55.900 56.100 0.125 0.000 1.133 46 R CB 1.343 31.727 30.300 0.141 0.000 1.444 46 R HN 0.030 nan 8.270 nan 0.000 0.578 47 V N 2.184 122.249 119.914 0.252 0.000 2.498 47 V HA 0.206 4.326 4.120 -0.000 0.000 0.279 47 V C -0.062 176.294 176.094 0.436 0.000 1.048 47 V CA -0.041 62.481 62.300 0.369 0.000 0.967 47 V CB 1.539 33.629 31.823 0.444 0.000 0.988 47 V HN 0.119 nan 8.190 nan 0.000 0.473 48 D N 3.434 124.073 120.400 0.399 0.000 2.738 48 D HA 0.324 4.964 4.640 -0.000 0.000 0.237 48 D C -0.286 176.181 176.300 0.278 0.000 1.123 48 D CA -0.700 53.516 54.000 0.360 0.000 0.856 48 D CB 2.202 43.112 40.800 0.184 0.000 1.552 48 D HN 0.354 nan 8.370 nan 0.000 0.480 49 R N 0.953 121.502 120.500 0.081 0.000 2.543 49 R HA 0.028 4.368 4.340 -0.000 0.000 0.277 49 R C 0.422 176.515 176.300 -0.346 0.000 1.074 49 R CA 0.101 55.845 56.100 -0.595 0.000 1.076 49 R CB 0.657 30.402 30.300 -0.924 0.000 0.993 49 R HN 0.365 nan 8.270 nan 0.000 0.459 50 Q N 1.315 120.867 119.800 -0.414 0.000 2.316 50 Q HA 0.257 4.597 4.340 -0.000 0.000 0.235 50 Q C 0.421 176.269 176.000 -0.254 0.000 0.863 50 Q CA 0.591 56.246 55.803 -0.248 0.000 0.939 50 Q CB 1.735 30.357 28.738 -0.194 0.000 1.108 50 Q HN 0.892 nan 8.270 nan 0.000 0.522 51 G N -0.380 108.202 108.800 -0.363 0.000 2.325 51 G HA2 0.110 4.070 3.960 -0.000 0.000 0.295 51 G HA3 0.110 4.070 3.960 -0.000 0.000 0.295 51 G C -1.249 173.423 174.900 -0.379 0.000 1.274 51 G CA -0.770 44.157 45.100 -0.288 0.000 0.857 51 G HN -0.171 nan 8.290 nan 0.000 0.499 52 T N 1.296 115.683 114.554 -0.278 0.000 2.765 52 T HA 0.398 4.748 4.350 -0.000 0.000 0.284 52 T C 1.588 176.096 174.700 -0.320 0.000 0.946 52 T CA 2.065 63.987 62.100 -0.297 0.000 1.185 52 T CB 0.157 68.904 68.868 -0.201 0.000 0.887 52 T HN 2.291 nan 8.240 nan 0.000 0.532 53 G N 3.831 112.398 108.800 -0.388 0.000 2.168 53 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 53 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 53 G C 0.172 174.875 174.900 -0.328 0.000 0.977 53 G CA -0.189 44.764 45.100 -0.246 0.000 0.659 53 G HN 0.728 nan 8.290 nan 0.000 0.533 54 I N -0.153 120.058 120.570 -0.598 0.000 2.362 54 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 54 I C -0.196 175.429 176.117 -0.819 0.000 0.994 54 I CA -0.935 60.044 61.300 -0.535 0.000 1.158 54 I CB 0.831 38.623 38.000 -0.347 0.000 1.315 54 I HN 0.103 nan 8.210 nan 0.000 0.451 55 W N 5.093 126.056 121.300 -0.562 0.000 2.706 55 W HA 0.682 5.342 4.660 -0.000 0.000 0.346 55 W C -0.290 175.978 176.519 -0.418 0.000 1.071 55 W CA -0.566 56.441 57.345 -0.564 0.000 1.206 55 W CB 1.235 30.172 29.460 -0.873 0.000 1.413 55 W HN 0.323 nan 8.180 nan 0.000 0.542 56 Q N 1.398 121.266 119.800 0.114 0.000 2.340 56 Q HA 0.488 4.829 4.340 -0.000 0.000 0.276 56 Q C -1.469 174.690 176.000 0.266 0.000 1.048 56 Q CA -0.739 55.166 55.803 0.170 0.000 0.832 56 Q CB 2.398 31.179 28.738 0.071 0.000 1.373 56 Q HN 0.728 nan 8.270 nan 0.000 0.409 57 C N 2.917 122.401 119.300 0.308 0.000 2.325 57 C HA 0.400 4.860 4.460 -0.000 0.000 0.347 57 C C 1.696 176.818 174.990 0.220 0.000 1.263 57 C CA 0.307 59.502 59.018 0.294 0.000 1.806 57 C CB -0.253 27.686 27.740 0.332 0.000 2.405 57 C HN 0.956 nan 8.230 nan 0.000 0.537 58 S N 4.349 120.169 115.700 0.201 0.000 2.447 58 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 58 S C 1.411 176.128 174.600 0.195 0.000 1.006 58 S CA 0.951 59.249 58.200 0.163 0.000 0.957 58 S CB -0.477 62.806 63.200 0.138 0.000 0.773 58 S HN 0.960 nan 8.310 nan 0.000 0.507 59 Y N 2.584 122.935 120.300 0.085 0.000 2.134 59 Y HA -0.021 4.529 4.550 -0.000 0.000 0.283 59 Y C 2.650 178.591 175.900 0.068 0.000 1.108 59 Y CA 0.980 59.120 58.100 0.066 0.000 1.096 59 Y CB -0.894 37.602 38.460 0.059 0.000 1.005 59 Y HN 0.513 nan 8.280 nan 0.000 0.487 60 C N -0.634 118.615 119.300 -0.084 0.000 2.791 60 C HA 0.328 4.788 4.460 -0.000 0.000 0.270 60 C C 0.456 175.454 174.990 0.013 0.000 1.257 60 C CA 0.088 59.007 59.018 -0.164 0.000 1.699 60 C CB -0.669 27.000 27.740 -0.119 0.000 1.904 60 C HN 0.647 nan 8.230 nan 0.000 0.603 61 D N -1.716 118.740 120.400 0.093 0.000 3.077 61 D HA -0.225 4.415 4.640 -0.000 0.000 0.212 61 D C -0.192 176.225 176.300 0.196 0.000 1.125 61 D CA 1.285 55.357 54.000 0.120 0.000 0.970 61 D CB -1.980 38.859 40.800 0.066 0.000 1.110 61 D HN 0.749 nan 8.370 nan 0.000 0.419 62 Y N 2.085 122.450 120.300 0.107 0.000 2.713 62 Y HA 0.172 4.722 4.550 -0.000 0.000 0.341 62 Y C 0.644 176.712 175.900 0.281 0.000 1.167 62 Y CA 0.172 58.362 58.100 0.149 0.000 1.503 62 Y CB 0.277 38.801 38.460 0.108 0.000 1.199 62 Y HN -0.142 nan 8.280 nan 0.000 0.525 63 K N 7.846 128.190 120.400 -0.093 0.000 2.211 63 K HA 0.450 4.770 4.320 -0.000 0.000 0.275 63 K C -1.338 175.128 176.600 -0.223 0.000 1.024 63 K CA -0.462 55.767 56.287 -0.096 0.000 0.887 63 K CB 0.474 32.942 32.500 -0.054 0.000 1.084 63 K HN 0.629 nan 8.250 nan 0.000 0.463 64 F N -0.576 119.171 119.950 -0.339 0.000 2.715 64 F HA 0.493 5.020 4.527 -0.000 0.000 0.318 64 F C -0.605 175.185 175.800 -0.016 0.000 1.141 64 F CA -1.146 56.687 58.000 -0.279 0.000 0.950 64 F CB 1.033 39.765 39.000 -0.447 0.000 1.374 64 F HN 0.368 nan 8.300 nan 0.000 0.477 65 T N -0.960 113.634 114.554 0.068 0.000 2.928 65 T HA 0.872 5.222 4.350 -0.000 0.000 0.284 65 T C -0.215 174.575 174.700 0.151 0.000 1.008 65 T CA 0.045 62.166 62.100 0.035 0.000 1.057 65 T CB 1.258 70.157 68.868 0.051 0.000 1.018 65 T HN 1.483 nan 8.240 nan 0.000 0.493 66 G N 0.277 109.181 108.800 0.174 0.000 2.677 66 G HA2 0.668 4.628 3.960 -0.000 0.000 0.283 66 G HA3 0.668 4.628 3.960 -0.000 0.000 0.283 66 G C 0.065 175.079 174.900 0.189 0.000 1.221 66 G CA -0.414 44.780 45.100 0.157 0.000 0.851 66 G HN 0.978 nan 8.290 nan 0.000 0.504 67 G N -0.660 108.232 108.800 0.153 0.000 2.683 67 G HA2 0.384 4.344 3.960 -0.000 0.000 0.260 67 G HA3 0.384 4.344 3.960 -0.000 0.000 0.260 67 G C 1.120 176.095 174.900 0.126 0.000 1.238 67 G CA 0.847 46.013 45.100 0.110 0.000 0.934 67 G HN 0.665 nan 8.290 nan 0.000 0.534 68 S N -1.178 114.434 115.700 -0.145 0.000 2.395 68 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 68 S C 1.476 175.738 174.600 -0.564 0.000 1.027 68 S CA 1.126 59.013 58.200 -0.521 0.000 0.965 68 S CB -0.215 62.391 63.200 -0.990 0.000 0.812 68 S HN 0.588 nan 8.310 nan 0.000 0.482 69 Y N 0.479 120.909 120.300 0.216 0.000 2.453 69 Y HA 0.427 4.977 4.550 -0.000 0.000 0.247 69 Y C 0.244 176.398 175.900 0.423 0.000 1.124 69 Y CA -0.490 57.767 58.100 0.263 0.000 1.243 69 Y CB 0.500 39.044 38.460 0.139 0.000 1.213 69 Y HN -0.091 nan 8.280 nan 0.000 0.523 70 K N 1.214 121.855 120.400 0.401 0.000 2.426 70 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 70 K C -2.357 173.935 176.600 -0.514 0.000 0.941 70 K CA -2.068 54.167 56.287 -0.087 0.000 0.808 70 K CB 2.292 34.754 32.500 -0.063 0.000 1.265 70 K HN -0.336 nan 8.250 nan 0.000 0.432 71 P HA -0.083 nan 4.420 nan 0.000 0.229 71 P C -0.710 176.319 177.300 -0.452 0.000 1.160 71 P CA 0.990 63.207 63.100 -1.472 0.000 0.777 71 P CB 0.528 31.382 31.700 -1.410 0.000 0.814 72 E N -0.386 119.640 120.200 -0.290 0.000 2.292 72 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 72 E C -0.345 176.219 176.600 -0.059 0.000 0.881 72 E CA -0.634 55.702 56.400 -0.107 0.000 0.754 72 E CB 2.009 31.663 29.700 -0.078 0.000 1.201 72 E HN -0.064 nan 8.360 nan 0.000 0.425 73 T N -0.778 113.766 114.554 -0.016 0.000 2.940 73 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 73 T C -2.148 172.557 174.700 0.007 0.000 1.033 73 T CA -2.230 59.873 62.100 0.005 0.000 1.033 73 T CB 1.795 70.675 68.868 0.019 0.000 1.079 73 T HN 0.003 nan 8.240 nan 0.000 0.496 74 P HA -0.061 nan 4.420 nan 0.000 0.214 74 P C 1.848 179.155 177.300 0.011 0.000 1.169 74 P CA 1.703 64.811 63.100 0.012 0.000 0.908 74 P CB -0.437 31.273 31.700 0.017 0.000 0.791 75 G N -0.870 107.939 108.800 0.014 0.000 2.422 75 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 75 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 75 G C 1.791 176.699 174.900 0.013 0.000 1.146 75 G CA 0.961 46.069 45.100 0.014 0.000 0.769 75 G HN 0.388 nan 8.290 nan 0.000 0.547 76 G N 0.798 109.607 108.800 0.014 0.000 2.418 76 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 76 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 76 G C 1.754 176.660 174.900 0.011 0.000 1.158 76 G CA 0.983 46.092 45.100 0.016 0.000 0.771 76 G HN 0.490 nan 8.290 nan 0.000 0.545 77 K N -0.094 120.310 120.400 0.006 0.000 2.442 77 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 77 K C 2.474 179.076 176.600 0.002 0.000 1.042 77 K CA 0.976 57.264 56.287 0.001 0.000 0.958 77 K CB -0.021 32.478 32.500 -0.002 0.000 0.766 77 K HN 0.186 nan 8.250 nan 0.000 0.474 78 T N 0.679 115.236 114.554 0.005 0.000 2.851 78 T HA -0.065 4.285 4.350 -0.000 0.000 0.262 78 T C 1.938 176.642 174.700 0.005 0.000 1.043 78 T CA 0.759 62.863 62.100 0.005 0.000 1.140 78 T CB -0.002 68.870 68.868 0.007 0.000 0.872 78 T HN -0.074 nan 8.240 nan 0.000 0.446 79 V N 2.133 122.052 119.914 0.007 0.000 2.278 79 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 79 V C 2.539 178.636 176.094 0.005 0.000 1.062 79 V CA 1.898 64.203 62.300 0.008 0.000 1.038 79 V CB -0.691 31.140 31.823 0.012 0.000 0.646 79 V HN 0.447 nan 8.190 nan 0.000 0.447 80 R N -0.289 120.213 120.500 0.003 0.000 2.115 80 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 80 R C 2.435 178.734 176.300 -0.001 0.000 1.133 80 R CA 2.018 58.118 56.100 -0.000 0.000 0.935 80 R CB -0.561 29.737 30.300 -0.004 0.000 0.853 80 R HN 0.504 nan 8.270 nan 0.000 0.433 81 R N 1.061 121.561 120.500 -0.001 0.000 2.292 81 R HA -0.148 4.192 4.340 -0.000 0.000 0.216 81 R C 1.555 177.855 176.300 -0.000 0.000 1.071 81 R CA 1.762 57.862 56.100 -0.001 0.000 0.838 81 R CB -0.972 29.328 30.300 0.000 0.000 0.800 81 R HN 0.329 nan 8.270 nan 0.000 0.434 82 S N 0.000 115.701 115.700 0.001 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 58.200 0.002 0.000 1.107 82 S CB 0.000 63.202 63.200 0.003 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517