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 2v1q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMERGIVQYD FMAESQDELT IKSGDKVYIL DDKKSKDWWM CQLVDSGKSG DATA SEQUENCE LVPAQFIEPV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.859 3.960 -0.168 0.000 0.244 1 G C 0.000 174.840 174.900 -0.099 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 2 M N 2.396 121.927 119.600 -0.114 0.000 2.238 2 M HA 0.541 4.921 4.480 -0.168 0.000 0.350 2 M C -0.751 175.554 176.300 0.007 0.000 1.138 2 M CA -0.831 54.393 55.300 -0.127 0.000 1.040 2 M CB 1.322 33.701 32.600 -0.369 0.000 1.639 2 M HN 0.016 nan 8.290 nan 0.000 0.451 3 E N 3.218 123.430 120.200 0.020 0.000 2.289 3 E HA 0.329 4.578 4.350 -0.168 0.000 0.278 3 E C -0.290 176.387 176.600 0.128 0.000 1.032 3 E CA -0.114 56.308 56.400 0.037 0.000 0.854 3 E CB 1.273 30.955 29.700 -0.030 0.000 1.046 3 E HN 0.484 nan 8.360 nan 0.000 0.409 4 R N 0.657 121.222 120.500 0.108 0.000 2.598 4 R HA 0.734 4.974 4.340 -0.168 0.000 0.279 4 R C 0.274 176.607 176.300 0.056 0.000 0.984 4 R CA -0.754 55.407 56.100 0.102 0.000 0.999 4 R CB 1.699 32.048 30.300 0.081 0.000 1.114 4 R HN 0.548 nan 8.270 nan 0.000 0.493 5 G N 1.115 109.940 108.800 0.040 0.000 2.690 5 G HA2 0.553 4.412 3.960 -0.168 0.000 0.291 5 G HA3 0.553 4.412 3.960 -0.168 0.000 0.291 5 G C -1.348 173.562 174.900 0.018 0.000 1.403 5 G CA -0.499 44.636 45.100 0.057 0.000 0.864 5 G HN 0.251 nan 8.290 nan 0.000 0.480 6 I N 0.977 121.556 120.570 0.016 0.000 2.465 6 I HA 0.336 4.406 4.170 -0.168 0.000 0.291 6 I C 0.193 176.295 176.117 -0.025 0.000 1.014 6 I CA -0.877 60.413 61.300 -0.015 0.000 1.093 6 I CB 1.606 39.588 38.000 -0.029 0.000 1.267 6 I HN 0.125 nan 8.210 nan 0.000 0.431 7 V N 6.513 126.413 119.914 -0.024 0.000 2.555 7 V HA 0.083 4.102 4.120 -0.168 0.000 0.286 7 V C 1.184 177.201 176.094 -0.127 0.000 1.044 7 V CA -0.181 62.103 62.300 -0.026 0.000 1.026 7 V CB 1.115 32.959 31.823 0.035 0.000 0.981 7 V HN 0.729 nan 8.190 nan 0.000 0.480 8 Q N 3.060 122.677 119.800 -0.306 0.000 2.297 8 Q HA 0.163 4.403 4.340 -0.168 0.000 0.203 8 Q C -0.612 174.986 176.000 -0.671 0.000 0.931 8 Q CA 1.097 56.505 55.803 -0.658 0.000 0.885 8 Q CB 0.458 28.487 28.738 -1.182 0.000 0.991 8 Q HN 0.810 nan 8.270 nan 0.000 0.498 9 Y N -0.264 120.077 120.300 0.068 0.000 2.534 9 Y HA 0.316 4.755 4.550 -0.185 0.000 0.345 9 Y C -0.526 175.563 175.900 0.314 0.000 1.031 9 Y CA -1.968 56.197 58.100 0.108 0.000 1.022 9 Y CB 0.747 39.176 38.460 -0.050 0.000 1.292 9 Y HN -0.211 nan 8.280 nan 0.000 0.459 10 D N 1.890 122.533 120.400 0.406 0.000 2.472 10 D HA 0.169 4.708 4.640 -0.168 0.000 0.237 10 D C -1.058 175.529 176.300 0.478 0.000 1.141 10 D CA 0.863 55.059 54.000 0.327 0.000 0.875 10 D CB 0.447 41.364 40.800 0.194 0.000 1.192 10 D HN 0.437 nan 8.370 nan 0.000 0.450 11 F N 2.166 122.187 119.950 0.119 0.000 2.574 11 F HA 0.381 4.822 4.527 -0.143 0.000 0.313 11 F C -1.427 174.343 175.800 -0.050 0.000 1.130 11 F CA -1.203 56.755 58.000 -0.071 0.000 0.936 11 F CB 1.539 40.225 39.000 -0.523 0.000 1.219 11 F HN 0.098 nan 8.300 nan 0.000 0.445 12 M N 6.263 125.400 119.600 -0.772 0.000 2.129 12 M HA 0.702 5.081 4.480 -0.168 0.000 0.348 12 M C -0.750 175.011 176.300 -0.899 0.000 1.116 12 M CA -0.605 54.341 55.300 -0.589 0.000 1.022 12 M CB 0.731 33.137 32.600 -0.323 0.000 1.599 12 M HN 0.695 nan 8.290 nan 0.000 0.449 13 A N 4.392 126.890 122.820 -0.538 0.000 2.546 13 A HA 0.217 4.436 4.320 -0.168 0.000 0.243 13 A C 0.618 178.070 177.584 -0.220 0.000 1.063 13 A CA 0.135 51.988 52.037 -0.307 0.000 0.757 13 A CB -0.016 18.934 19.000 -0.085 0.000 0.991 13 A HN 0.874 nan 8.150 nan 0.000 0.503 14 E N 0.692 120.806 120.200 -0.144 0.000 2.511 14 E HA 0.112 4.362 4.350 -0.168 0.000 0.209 14 E C 0.110 176.685 176.600 -0.042 0.000 0.986 14 E CA 0.409 56.761 56.400 -0.079 0.000 0.974 14 E CB 0.714 30.384 29.700 -0.050 0.000 1.030 14 E HN 0.548 nan 8.360 nan 0.000 0.490 15 S N -0.321 115.360 115.700 -0.032 0.000 2.595 15 S HA 0.221 4.590 4.470 -0.168 0.000 0.281 15 S C 0.442 175.026 174.600 -0.027 0.000 1.117 15 S CA -0.474 57.705 58.200 -0.035 0.000 0.873 15 S CB 1.682 64.847 63.200 -0.057 0.000 1.108 15 S HN -0.120 nan 8.310 nan 0.000 0.477 16 Q N 0.797 120.580 119.800 -0.029 0.000 2.364 16 Q HA -0.081 4.158 4.340 -0.168 0.000 0.207 16 Q C 0.905 176.898 176.000 -0.012 0.000 0.970 16 Q CA 1.453 57.245 55.803 -0.018 0.000 0.888 16 Q CB -0.090 28.636 28.738 -0.019 0.000 0.951 16 Q HN 0.768 nan 8.270 nan 0.000 0.469 17 D N 0.117 120.501 120.400 -0.026 0.000 2.347 17 D HA -0.057 4.482 4.640 -0.168 0.000 0.213 17 D C 0.072 176.382 176.300 0.017 0.000 0.985 17 D CA 0.286 54.273 54.000 -0.022 0.000 0.879 17 D CB 0.100 40.857 40.800 -0.072 0.000 0.919 17 D HN 0.217 nan 8.370 nan 0.000 0.526 18 E N -0.262 119.967 120.200 0.048 0.000 2.280 18 E HA 0.461 4.710 4.350 -0.168 0.000 0.264 18 E C -0.913 175.782 176.600 0.157 0.000 1.064 18 E CA -0.989 55.507 56.400 0.159 0.000 0.900 18 E CB 1.801 31.647 29.700 0.244 0.000 1.123 18 E HN -0.007 nan 8.360 nan 0.000 0.418 19 L N 1.109 122.478 121.223 0.243 0.000 2.349 19 L HA 0.294 4.533 4.340 -0.168 0.000 0.278 19 L C -0.709 176.292 176.870 0.219 0.000 0.996 19 L CA -0.151 54.796 54.840 0.180 0.000 0.825 19 L CB 1.824 43.977 42.059 0.158 0.000 1.243 19 L HN 0.387 nan 8.230 nan 0.000 0.412 20 T N 6.668 121.280 114.554 0.097 0.000 2.851 20 T HA 0.546 4.796 4.350 -0.168 0.000 0.298 20 T C -0.006 174.753 174.700 0.099 0.000 0.977 20 T CA 0.221 62.352 62.100 0.052 0.000 1.126 20 T CB -0.057 68.799 68.868 -0.021 0.000 0.916 20 T HN 0.566 nan 8.240 nan 0.000 0.529 21 I N -0.239 120.414 120.570 0.138 0.000 2.969 21 I HA 0.741 4.810 4.170 -0.168 0.000 0.307 21 I C -0.896 175.298 176.117 0.127 0.000 1.149 21 I CA -1.347 60.030 61.300 0.128 0.000 1.008 21 I CB 2.561 40.650 38.000 0.147 0.000 1.232 21 I HN 0.362 nan 8.210 nan 0.000 0.435 22 K N 2.240 122.699 120.400 0.098 0.000 2.318 22 K HA 0.402 4.621 4.320 -0.168 0.000 0.249 22 K C -0.392 176.257 176.600 0.081 0.000 0.942 22 K CA -0.537 55.805 56.287 0.092 0.000 0.808 22 K CB 2.171 34.705 32.500 0.057 0.000 1.189 22 K HN 0.795 nan 8.250 nan 0.000 0.428 23 S N 1.610 117.363 115.700 0.087 0.000 2.626 23 S HA 0.176 4.545 4.470 -0.168 0.000 0.303 23 S C 1.030 175.638 174.600 0.013 0.000 1.256 23 S CA 1.833 60.059 58.200 0.043 0.000 1.069 23 S CB -0.425 62.808 63.200 0.055 0.000 0.807 23 S HN 0.934 nan 8.310 nan 0.000 0.500 24 G N 4.188 112.979 108.800 -0.015 0.000 2.213 24 G HA2 -0.194 3.666 3.960 -0.168 0.000 0.236 24 G HA3 -0.194 3.666 3.960 -0.168 0.000 0.236 24 G C -0.201 174.690 174.900 -0.015 0.000 0.991 24 G CA 0.084 45.174 45.100 -0.018 0.000 0.629 24 G HN 0.709 nan 8.290 nan 0.000 0.517 25 D N 1.520 121.918 120.400 -0.004 0.000 2.443 25 D HA 0.393 4.932 4.640 -0.168 0.000 0.239 25 D C 0.768 177.050 176.300 -0.030 0.000 1.136 25 D CA 0.459 54.453 54.000 -0.010 0.000 0.879 25 D CB 0.640 41.444 40.800 0.008 0.000 1.195 25 D HN 0.387 nan 8.370 nan 0.000 0.443 26 K N 0.834 121.200 120.400 -0.057 0.000 2.234 26 K HA 0.433 4.653 4.320 -0.168 0.000 0.282 26 K C -0.186 176.322 176.600 -0.153 0.000 1.039 26 K CA -0.731 55.496 56.287 -0.100 0.000 0.928 26 K CB 1.339 33.765 32.500 -0.125 0.000 1.039 26 K HN 0.248 nan 8.250 nan 0.000 0.470 27 V N -0.240 119.582 119.914 -0.154 0.000 3.074 27 V HA 0.509 4.529 4.120 -0.168 0.000 0.314 27 V C -1.280 174.669 176.094 -0.242 0.000 1.117 27 V CA -1.125 61.070 62.300 -0.175 0.000 1.014 27 V CB 1.027 32.846 31.823 -0.007 0.000 1.057 27 V HN 0.509 nan 8.190 nan 0.000 0.438 28 Y N 1.535 121.857 120.300 0.036 0.000 2.320 28 Y HA 0.644 5.093 4.550 -0.169 0.000 0.334 28 Y C 0.447 176.362 175.900 0.025 0.000 1.055 28 Y CA -1.381 56.731 58.100 0.020 0.000 1.143 28 Y CB 1.238 39.705 38.460 0.012 0.000 1.193 28 Y HN 0.507 nan 8.280 nan 0.000 0.477 29 I N 5.093 125.758 120.570 0.158 0.000 2.281 29 I HA 0.063 4.132 4.170 -0.168 0.000 0.293 29 I C 0.786 176.910 176.117 0.013 0.000 1.085 29 I CA 0.186 61.516 61.300 0.049 0.000 1.257 29 I CB 0.501 38.446 38.000 -0.091 0.000 1.430 29 I HN 0.697 nan 8.210 nan 0.000 0.489 30 L N 3.943 125.193 121.223 0.044 0.000 2.156 30 L HA 0.059 4.298 4.340 -0.168 0.000 0.208 30 L C 0.333 177.186 176.870 -0.028 0.000 1.095 30 L CA 1.021 55.870 54.840 0.016 0.000 0.770 30 L CB -0.210 41.877 42.059 0.047 0.000 0.914 30 L HN 0.647 nan 8.230 nan 0.000 0.439 31 D N -1.252 119.122 120.400 -0.045 0.000 2.886 31 D HA 0.138 4.678 4.640 -0.168 0.000 0.216 31 D C -1.082 175.100 176.300 -0.196 0.000 1.256 31 D CA -0.469 53.477 54.000 -0.089 0.000 0.844 31 D CB 1.432 42.224 40.800 -0.013 0.000 1.669 31 D HN 0.070 nan 8.370 nan 0.000 0.513 32 D N 2.103 122.294 120.400 -0.349 0.000 2.582 32 D HA 0.147 4.687 4.640 -0.168 0.000 0.246 32 D C 0.442 176.639 176.300 -0.171 0.000 1.334 32 D CA -0.193 53.437 54.000 -0.617 0.000 0.805 32 D CB 0.291 40.300 40.800 -1.319 0.000 1.087 32 D HN 0.297 nan 8.370 nan 0.000 0.499 33 K N 0.466 120.828 120.400 -0.063 0.000 2.365 33 K HA 0.185 4.404 4.320 -0.168 0.000 0.195 33 K C 1.544 178.177 176.600 0.054 0.000 1.079 33 K CA -0.032 56.256 56.287 0.001 0.000 0.979 33 K CB 0.847 33.335 32.500 -0.021 0.000 0.929 33 K HN -0.055 nan 8.250 nan 0.000 0.523 34 K N 0.795 121.238 120.400 0.073 0.000 2.211 34 K HA -0.016 4.203 4.320 -0.168 0.000 0.203 34 K C 0.750 177.431 176.600 0.135 0.000 1.050 34 K CA 0.674 57.017 56.287 0.093 0.000 0.945 34 K CB 0.182 32.735 32.500 0.089 0.000 0.732 34 K HN -0.092 nan 8.250 nan 0.000 0.451 35 S N -0.688 115.131 115.700 0.199 0.000 2.562 35 S HA 0.230 4.599 4.470 -0.168 0.000 0.274 35 S C -0.279 174.504 174.600 0.304 0.000 1.160 35 S CA -0.838 57.505 58.200 0.238 0.000 0.933 35 S CB 1.350 64.734 63.200 0.306 0.000 1.100 35 S HN 0.034 nan 8.310 nan 0.000 0.468 36 K N 1.800 122.333 120.400 0.221 0.000 2.362 36 K HA -0.011 4.208 4.320 -0.168 0.000 0.200 36 K C 0.385 177.001 176.600 0.026 0.000 1.046 36 K CA 1.164 57.581 56.287 0.217 0.000 0.952 36 K CB 0.062 32.637 32.500 0.124 0.000 0.753 36 K HN 0.522 nan 8.250 nan 0.000 0.466 37 D N -1.280 119.103 120.400 -0.028 0.000 2.338 37 D HA -0.005 4.534 4.640 -0.168 0.000 0.208 37 D C -0.316 175.599 176.300 -0.642 0.000 0.997 37 D CA 0.661 54.465 54.000 -0.327 0.000 0.880 37 D CB 0.318 40.984 40.800 -0.224 0.000 0.980 37 D HN 0.101 nan 8.370 nan 0.000 0.509 38 W N 0.461 121.756 121.300 -0.009 0.000 2.647 38 W HA 0.294 4.916 4.660 -0.064 0.000 0.328 38 W C -0.899 175.764 176.519 0.240 0.000 1.018 38 W CA -0.989 56.366 57.345 0.016 0.000 1.245 38 W CB 1.029 30.509 29.460 0.033 0.000 1.356 38 W HN -0.260 nan 8.180 nan 0.000 0.443 39 W N 4.237 125.626 121.300 0.149 0.000 2.469 39 W HA 0.495 5.106 4.660 -0.080 0.000 0.320 39 W C -0.099 176.491 176.519 0.117 0.000 1.086 39 W CA -2.290 55.116 57.345 0.103 0.000 1.211 39 W CB 1.038 30.521 29.460 0.039 0.000 1.298 39 W HN 0.051 nan 8.180 nan 0.000 0.525 40 M N 3.658 123.437 119.600 0.299 0.000 2.146 40 M HA 0.361 4.741 4.480 -0.168 0.000 0.352 40 M C -0.918 175.489 176.300 0.178 0.000 1.343 40 M CA 0.543 55.962 55.300 0.198 0.000 1.115 40 M CB 0.046 32.723 32.600 0.127 0.000 1.657 40 M HN 0.326 nan 8.290 nan 0.000 0.471 41 C N 3.527 122.931 119.300 0.173 0.000 2.848 41 C HA 0.708 5.068 4.460 -0.168 0.000 0.317 41 C C -0.692 174.380 174.990 0.136 0.000 1.260 41 C CA -0.779 58.335 59.018 0.160 0.000 1.656 41 C CB 2.180 30.019 27.740 0.166 0.000 2.174 41 C HN 0.780 nan 8.230 nan 0.000 0.479 42 Q N 1.211 121.096 119.800 0.142 0.000 2.304 42 Q HA 0.585 4.824 4.340 -0.168 0.000 0.270 42 Q C -1.656 174.385 176.000 0.069 0.000 1.035 42 Q CA -0.420 55.465 55.803 0.137 0.000 0.781 42 Q CB 1.158 30.026 28.738 0.217 0.000 1.261 42 Q HN 0.719 nan 8.270 nan 0.000 0.444 43 L N 4.254 125.501 121.223 0.040 0.000 2.410 43 L HA 0.066 4.306 4.340 -0.168 0.000 0.273 43 L C 1.322 178.154 176.870 -0.063 0.000 1.144 43 L CA -0.249 54.578 54.840 -0.021 0.000 0.863 43 L CB 0.964 43.028 42.059 0.008 0.000 1.140 43 L HN 0.689 nan 8.230 nan 0.000 0.463 44 V N 2.295 122.088 119.914 -0.200 0.000 2.287 44 V HA -0.283 3.737 4.120 -0.168 0.000 0.248 44 V C 1.978 178.041 176.094 -0.052 0.000 1.053 44 V CA 2.223 64.390 62.300 -0.222 0.000 1.027 44 V CB -0.606 31.015 31.823 -0.336 0.000 0.646 44 V HN 1.042 nan 8.190 nan 0.000 0.447 45 D N 0.761 121.135 120.400 -0.043 0.000 2.117 45 D HA -0.156 4.384 4.640 -0.168 0.000 0.198 45 D C 2.091 178.396 176.300 0.009 0.000 0.982 45 D CA 1.894 55.887 54.000 -0.011 0.000 0.828 45 D CB -0.659 40.134 40.800 -0.012 0.000 0.967 45 D HN 0.581 nan 8.370 nan 0.000 0.464 46 S N -2.031 113.677 115.700 0.014 0.000 2.497 46 S HA 0.383 4.752 4.470 -0.168 0.000 0.221 46 S C 1.984 176.606 174.600 0.036 0.000 1.037 46 S CA 0.480 58.694 58.200 0.023 0.000 0.920 46 S CB 0.107 63.320 63.200 0.022 0.000 0.800 46 S HN 0.647 nan 8.310 nan 0.000 0.505 47 G N 1.495 110.324 108.800 0.049 0.000 2.179 47 G HA2 -0.314 3.546 3.960 -0.168 0.000 0.260 47 G HA3 -0.314 3.546 3.960 -0.168 0.000 0.260 47 G C 0.023 174.963 174.900 0.066 0.000 0.977 47 G CA 0.459 45.602 45.100 0.071 0.000 0.641 47 G HN 0.738 nan 8.290 nan 0.000 0.533 48 K N 0.944 121.377 120.400 0.054 0.000 2.295 48 K HA 0.526 4.745 4.320 -0.168 0.000 0.270 48 K C -0.009 176.631 176.600 0.068 0.000 1.011 48 K CA 0.268 56.587 56.287 0.053 0.000 0.953 48 K CB 0.289 32.815 32.500 0.044 0.000 0.956 48 K HN 0.181 nan 8.250 nan 0.000 0.477 49 S N 0.401 116.142 115.700 0.068 0.000 2.566 49 S HA 0.862 5.232 4.470 -0.168 0.000 0.298 49 S C -0.591 174.057 174.600 0.080 0.000 1.083 49 S CA -0.527 57.721 58.200 0.080 0.000 0.978 49 S CB 1.984 65.230 63.200 0.076 0.000 1.073 49 S HN 0.920 nan 8.310 nan 0.000 0.491 50 G N 0.363 109.222 108.800 0.098 0.000 2.322 50 G HA2 0.392 4.251 3.960 -0.168 0.000 0.295 50 G HA3 0.392 4.251 3.960 -0.168 0.000 0.295 50 G C -2.074 172.912 174.900 0.143 0.000 1.369 50 G CA -0.988 44.175 45.100 0.104 0.000 0.821 50 G HN 0.611 nan 8.290 nan 0.000 0.536 51 L N 0.062 121.380 121.223 0.158 0.000 2.371 51 L HA 0.671 4.910 4.340 -0.168 0.000 0.272 51 L C -0.043 177.010 176.870 0.304 0.000 1.124 51 L CA -0.786 54.200 54.840 0.244 0.000 0.816 51 L CB 1.380 43.555 42.059 0.193 0.000 1.129 51 L HN 0.308 nan 8.230 nan 0.000 0.448 52 V N 2.779 122.846 119.914 0.256 0.000 2.876 52 V HA 0.395 4.414 4.120 -0.168 0.000 0.312 52 V C -2.392 173.475 176.094 -0.379 0.000 1.085 52 V CA -1.830 60.384 62.300 -0.143 0.000 0.945 52 V CB 2.336 34.087 31.823 -0.121 0.000 1.017 52 V HN 0.592 nan 8.190 nan 0.000 0.428 53 P HA 0.217 nan 4.420 nan 0.000 0.271 53 P C 0.407 177.306 177.300 -0.669 0.000 1.216 53 P CA -0.034 62.400 63.100 -1.111 0.000 0.771 53 P CB 0.990 32.096 31.700 -0.990 0.000 0.864 54 A N 4.077 126.377 122.820 -0.866 0.000 1.972 54 A HA -0.211 4.009 4.320 -0.168 0.000 0.219 54 A C 1.877 178.954 177.584 -0.845 0.000 1.169 54 A CA 1.311 52.557 52.037 -1.319 0.000 0.635 54 A CB -1.065 16.857 19.000 -1.798 0.000 0.810 54 A HN 0.660 nan 8.150 nan 0.000 0.446 55 Q N -1.043 118.471 119.800 -0.477 0.000 2.437 55 Q HA -0.097 4.142 4.340 -0.168 0.000 0.210 55 Q C 1.205 177.091 176.000 -0.190 0.000 0.972 55 Q CA 1.194 56.822 55.803 -0.291 0.000 0.903 55 Q CB -0.688 27.911 28.738 -0.231 0.000 0.967 55 Q HN 0.655 nan 8.270 nan 0.000 0.486 56 F N 0.729 120.519 119.950 -0.266 0.000 2.710 56 F HA 0.162 4.572 4.527 -0.195 0.000 0.298 56 F C 0.731 176.400 175.800 -0.219 0.000 1.137 56 F CA 0.005 57.901 58.000 -0.172 0.000 1.444 56 F CB 0.501 39.400 39.000 -0.169 0.000 1.111 56 F HN -0.013 nan 8.300 nan 0.000 0.580 57 I N 0.841 121.365 120.570 -0.077 0.000 2.406 57 I HA 0.155 4.225 4.170 -0.168 0.000 0.290 57 I C -0.105 176.035 176.117 0.038 0.000 0.999 57 I CA -0.870 60.443 61.300 0.022 0.000 1.124 57 I CB 1.168 39.294 38.000 0.210 0.000 1.289 57 I HN 0.013 nan 8.210 nan 0.000 0.441 58 E N 8.294 128.511 120.200 0.028 0.000 2.081 58 E HA 0.394 4.643 4.350 -0.168 0.000 0.281 58 E C -2.436 174.224 176.600 0.101 0.000 0.986 58 E CA -1.776 54.652 56.400 0.047 0.000 0.796 58 E CB 1.320 31.008 29.700 -0.021 0.000 1.085 58 E HN 0.245 nan 8.360 nan 0.000 0.398 59 P HA -0.048 nan 4.420 nan 0.000 0.266 59 P C -0.677 176.654 177.300 0.052 0.000 1.195 59 P CA -0.112 63.051 63.100 0.106 0.000 0.768 59 P CB 0.837 32.593 31.700 0.094 0.000 0.838 60 V N 0.000 119.936 119.914 0.036 0.000 2.409 60 V HA 0.000 4.019 4.120 -0.168 0.000 0.244 60 V CA 0.000 62.313 62.300 0.022 0.000 1.235 60 V CB 0.000 31.834 31.823 0.019 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556