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 2zp8_1_A DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.707 174.600 0.179 0.000 1.055 7 S CA 0.000 58.264 58.200 0.107 0.000 1.107 7 S CB 0.000 63.260 63.200 0.100 0.000 0.593 8 D N 2.464 122.973 120.400 0.181 0.000 2.406 8 D HA 0.396 5.036 4.640 -0.000 0.000 0.234 8 D C 0.073 176.601 176.300 0.381 0.000 1.196 8 D CA 1.136 55.275 54.000 0.232 0.000 0.881 8 D CB 0.221 41.105 40.800 0.141 0.000 1.205 8 D HN 0.488 nan 8.370 nan 0.000 0.453 9 F N -1.539 118.480 119.950 0.114 0.000 2.686 9 F HA 0.568 5.095 4.527 -0.000 0.000 0.311 9 F C -1.358 174.453 175.800 0.019 0.000 1.128 9 F CA -1.100 56.932 58.000 0.052 0.000 0.946 9 F CB 0.898 39.908 39.000 0.018 0.000 1.336 9 F HN 0.115 nan 8.300 nan 0.000 0.457 10 V N 0.051 119.922 119.914 -0.071 0.000 2.823 10 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 10 V C -1.099 175.008 176.094 0.023 0.000 1.072 10 V CA -1.103 61.091 62.300 -0.177 0.000 0.937 10 V CB 1.167 32.910 31.823 -0.133 0.000 1.013 10 V HN 0.862 nan 8.190 nan 0.000 0.430 11 V N 4.347 124.239 119.914 -0.036 0.000 2.435 11 V HA 0.617 4.737 4.120 -0.000 0.000 0.290 11 V C -0.375 175.727 176.094 0.014 0.000 1.030 11 V CA -0.263 62.079 62.300 0.070 0.000 0.881 11 V CB 1.370 33.248 31.823 0.092 0.000 0.983 11 V HN 0.809 nan 8.190 nan 0.000 0.445 12 I N 4.577 125.171 120.570 0.041 0.000 2.500 12 I HA 0.444 4.614 4.170 -0.000 0.000 0.286 12 I C -0.391 175.762 176.117 0.060 0.000 1.063 12 I CA -0.333 60.983 61.300 0.026 0.000 1.062 12 I CB 1.778 39.777 38.000 -0.001 0.000 1.223 12 I HN 0.502 nan 8.210 nan 0.000 0.435 13 K N 5.468 125.928 120.400 0.100 0.000 2.307 13 K HA 0.801 5.121 4.320 -0.000 0.000 0.263 13 K C -0.433 176.219 176.600 0.087 0.000 0.973 13 K CA -0.528 55.821 56.287 0.104 0.000 0.846 13 K CB 1.502 34.091 32.500 0.149 0.000 1.100 13 K HN 0.710 nan 8.250 nan 0.000 0.438 14 A N 5.076 127.925 122.820 0.050 0.000 2.450 14 A HA 0.228 4.548 4.320 -0.000 0.000 0.255 14 A C 0.465 178.069 177.584 0.033 0.000 1.096 14 A CA -0.303 51.754 52.037 0.034 0.000 0.778 14 A CB -0.030 18.980 19.000 0.017 0.000 1.031 14 A HN 0.923 nan 8.150 nan 0.000 0.494 15 L N 1.652 122.895 121.223 0.034 0.000 2.667 15 L HA 0.238 4.578 4.340 -0.000 0.000 0.232 15 L C 0.759 177.636 176.870 0.011 0.000 1.138 15 L CA 0.199 55.052 54.840 0.023 0.000 0.921 15 L CB -0.529 41.549 42.059 0.032 0.000 1.180 15 L HN 0.950 nan 8.230 nan 0.000 0.487 16 E N -2.171 118.035 120.200 0.009 0.000 2.437 16 E HA 0.270 4.620 4.350 -0.000 0.000 0.280 16 E C -1.536 175.065 176.600 0.001 0.000 1.044 16 E CA -0.978 55.424 56.400 0.003 0.000 0.826 16 E CB 1.157 30.858 29.700 0.002 0.000 1.358 16 E HN -0.208 nan 8.360 nan 0.000 0.459 17 D N 0.038 120.437 120.400 -0.001 0.000 2.372 17 D HA 0.337 4.977 4.640 -0.000 0.000 0.243 17 D C 0.816 177.112 176.300 -0.006 0.000 1.121 17 D CA 1.611 55.610 54.000 -0.003 0.000 0.898 17 D CB 1.127 41.926 40.800 -0.003 0.000 1.202 17 D HN 0.853 nan 8.370 nan 0.000 0.428 18 G N 0.712 109.507 108.800 -0.009 0.000 2.182 18 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 18 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 18 G C 0.219 175.106 174.900 -0.022 0.000 1.042 18 G CA 0.022 45.113 45.100 -0.015 0.000 0.775 18 G HN 0.438 nan 8.290 nan 0.000 0.501 19 V N 0.564 120.466 119.914 -0.020 0.000 2.715 19 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 19 V C 0.328 176.396 176.094 -0.044 0.000 1.054 19 V CA -0.573 61.710 62.300 -0.028 0.000 1.077 19 V CB 1.320 33.133 31.823 -0.017 0.000 0.972 19 V HN 0.411 nan 8.190 nan 0.000 0.484 20 N N 2.659 121.322 118.700 -0.062 0.000 2.342 20 N HA 0.503 5.243 4.740 -0.000 0.000 0.293 20 N C -0.990 174.457 175.510 -0.105 0.000 1.026 20 N CA -0.396 52.600 53.050 -0.091 0.000 0.857 20 N CB 2.128 40.548 38.487 -0.111 0.000 1.256 20 N HN 0.376 nan 8.380 nan 0.000 0.484 21 V N 3.303 123.151 119.914 -0.110 0.000 2.347 21 V HA 0.462 4.582 4.120 -0.000 0.000 0.280 21 V C -0.276 175.724 176.094 -0.157 0.000 1.021 21 V CA -0.631 61.602 62.300 -0.112 0.000 0.847 21 V CB 0.693 32.474 31.823 -0.070 0.000 0.990 21 V HN 0.455 nan 8.190 nan 0.000 0.444 22 I N 4.326 124.782 120.570 -0.190 0.000 2.362 22 I HA 0.567 4.737 4.170 -0.000 0.000 0.289 22 I C 0.853 176.849 176.117 -0.202 0.000 0.994 22 I CA -0.099 61.051 61.300 -0.250 0.000 1.158 22 I CB 1.660 39.408 38.000 -0.419 0.000 1.315 22 I HN 0.601 nan 8.210 nan 0.000 0.451 23 G N 6.620 115.284 108.800 -0.227 0.000 2.338 23 G HA2 0.560 4.520 3.960 -0.000 0.000 0.295 23 G HA3 0.560 4.520 3.960 -0.000 0.000 0.295 23 G C -0.603 174.161 174.900 -0.227 0.000 1.132 23 G CA -0.339 44.643 45.100 -0.197 0.000 0.922 23 G HN 0.335 nan 8.290 nan 0.000 0.427 24 L N 2.304 123.569 121.223 0.071 0.000 2.312 24 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 24 L C 1.271 178.326 176.870 0.308 0.000 1.070 24 L CA -0.392 54.565 54.840 0.195 0.000 0.805 24 L CB 1.555 43.714 42.059 0.167 0.000 1.174 24 L HN 0.624 nan 8.230 nan 0.000 0.434 25 T N 0.533 115.287 114.554 0.334 0.000 2.888 25 T HA 0.236 4.586 4.350 -0.000 0.000 0.301 25 T C 0.315 175.128 174.700 0.188 0.000 1.001 25 T CA -0.749 61.540 62.100 0.315 0.000 1.147 25 T CB 0.342 69.357 68.868 0.246 0.000 0.931 25 T HN 0.603 nan 8.240 nan 0.000 0.541 26 R N 2.091 122.680 120.500 0.148 0.000 2.590 26 R HA 0.487 4.827 4.340 -0.000 0.000 0.274 26 R C 0.702 177.030 176.300 0.047 0.000 1.061 26 R CA 0.893 57.041 56.100 0.080 0.000 1.081 26 R CB -0.481 29.837 30.300 0.029 0.000 0.984 26 R HN 1.204 nan 8.270 nan 0.000 0.448 27 G N 1.300 110.120 108.800 0.035 0.000 2.316 27 G HA2 0.034 3.994 3.960 -0.000 0.000 0.349 27 G HA3 0.034 3.994 3.960 -0.000 0.000 0.349 27 G C 0.087 175.004 174.900 0.027 0.000 1.274 27 G CA -0.164 44.948 45.100 0.021 0.000 1.018 27 G HN 0.740 nan 8.290 nan 0.000 0.486 28 A N -0.900 121.933 122.820 0.021 0.000 1.930 28 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 28 A C 0.873 178.473 177.584 0.027 0.000 1.175 28 A CA 2.282 54.331 52.037 0.020 0.000 0.627 28 A CB -0.342 18.666 19.000 0.014 0.000 0.815 28 A HN 0.635 nan 8.150 nan 0.000 0.443 29 D N -0.133 120.286 120.400 0.032 0.000 2.163 29 D HA 0.431 5.071 4.640 -0.000 0.000 0.248 29 D C -0.891 175.442 176.300 0.055 0.000 1.035 29 D CA 0.171 54.193 54.000 0.036 0.000 0.872 29 D CB 1.354 42.170 40.800 0.027 0.000 1.183 29 D HN -0.014 nan 8.370 nan 0.000 0.445 30 T N 2.168 116.758 114.554 0.059 0.000 2.963 30 T HA 0.432 4.782 4.350 -0.000 0.000 0.343 30 T C 0.328 175.078 174.700 0.084 0.000 1.146 30 T CA -0.869 61.285 62.100 0.091 0.000 1.016 30 T CB 0.681 69.607 68.868 0.097 0.000 1.046 30 T HN 0.341 nan 8.240 nan 0.000 0.496 31 R N 1.062 121.611 120.500 0.081 0.000 2.912 31 R HA 0.790 5.130 4.340 -0.000 0.000 0.262 31 R C -1.320 175.023 176.300 0.072 0.000 1.057 31 R CA -1.150 54.928 56.100 -0.036 0.000 0.981 31 R CB 1.078 31.311 30.300 -0.112 0.000 1.201 31 R HN 0.338 nan 8.270 nan 0.000 0.484 32 F N 0.328 120.277 119.950 -0.003 0.000 2.385 32 F HA 0.383 4.910 4.527 -0.000 0.000 0.360 32 F C 0.949 176.709 175.800 -0.067 0.000 1.122 32 F CA -1.166 56.780 58.000 -0.090 0.000 1.090 32 F CB 0.574 39.488 39.000 -0.144 0.000 1.150 32 F HN 0.774 nan 8.300 nan 0.000 0.472 33 H N -0.626 118.560 119.070 0.194 0.000 2.436 33 H HA 0.176 4.732 4.556 0.000 0.000 0.294 33 H C -0.101 175.354 175.328 0.211 0.000 1.048 33 H CA 1.294 57.427 56.048 0.141 0.000 1.353 33 H CB -0.149 29.688 29.762 0.125 0.000 1.414 33 H HN 0.707 nan 8.280 nan 0.000 0.536 34 H N -0.657 118.271 119.070 -0.236 0.000 3.038 34 H HA 0.502 5.058 4.556 0.000 0.000 0.362 34 H C -1.550 173.727 175.328 -0.084 0.000 1.167 34 H CA -0.876 55.149 56.048 -0.038 0.000 1.197 34 H CB 2.184 32.037 29.762 0.152 0.000 1.840 34 H HN 0.181 nan 8.280 nan 0.000 0.540 35 S N 3.273 118.560 115.700 -0.689 0.000 2.707 35 S HA 0.319 4.789 4.470 -0.000 0.000 0.303 35 S C -1.075 173.097 174.600 -0.713 0.000 1.132 35 S CA -0.731 57.144 58.200 -0.543 0.000 1.046 35 S CB 0.858 63.907 63.200 -0.253 0.000 1.004 35 S HN 0.658 nan 8.310 nan 0.000 0.483 36 E N 3.256 123.181 120.200 -0.457 0.000 2.259 36 E HA 0.304 4.654 4.350 -0.000 0.000 0.281 36 E C -0.390 176.147 176.600 -0.106 0.000 1.027 36 E CA -0.304 55.992 56.400 -0.173 0.000 0.838 36 E CB 0.767 30.477 29.700 0.016 0.000 1.066 36 E HN 0.576 nan 8.360 nan 0.000 0.401 37 K N 4.802 125.167 120.400 -0.059 0.000 2.172 37 K HA 0.364 4.684 4.320 -0.000 0.000 0.276 37 K C -0.993 175.598 176.600 -0.015 0.000 1.013 37 K CA -0.509 55.755 56.287 -0.039 0.000 0.913 37 K CB 0.518 33.000 32.500 -0.029 0.000 1.055 37 K HN 0.525 nan 8.250 nan 0.000 0.461 38 L N 3.221 124.435 121.223 -0.015 0.000 2.365 38 L HA 0.402 4.741 4.340 -0.000 0.000 0.273 38 L C -0.566 176.302 176.870 -0.003 0.000 1.000 38 L CA -1.191 53.647 54.840 -0.003 0.000 0.819 38 L CB 1.884 43.943 42.059 0.001 0.000 1.284 38 L HN 0.669 nan 8.230 nan 0.000 0.418 39 D N 1.152 121.552 120.400 0.001 0.000 2.385 39 D HA 0.160 4.799 4.640 -0.000 0.000 0.254 39 D C -0.156 176.147 176.300 0.004 0.000 1.053 39 D CA -0.612 53.388 54.000 0.001 0.000 0.992 39 D CB 1.478 42.279 40.800 0.001 0.000 1.145 39 D HN 0.292 nan 8.370 nan 0.000 0.523 40 K N 0.251 120.653 120.400 0.003 0.000 2.405 40 K HA 0.115 4.435 4.320 -0.000 0.000 0.273 40 K C 0.822 177.425 176.600 0.005 0.000 1.116 40 K CA 0.970 57.260 56.287 0.004 0.000 1.155 40 K CB -0.501 31.999 32.500 0.001 0.000 0.858 40 K HN 0.635 nan 8.250 nan 0.000 0.477 41 G N 3.091 111.896 108.800 0.008 0.000 2.259 41 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 41 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 41 G C -0.181 174.728 174.900 0.014 0.000 1.001 41 G CA -0.109 44.996 45.100 0.008 0.000 0.627 41 G HN 0.667 nan 8.290 nan 0.000 0.501 42 E N 0.159 120.368 120.200 0.015 0.000 2.436 42 E HA 0.395 4.745 4.350 -0.000 0.000 0.262 42 E C -0.216 176.400 176.600 0.027 0.000 1.063 42 E CA 0.491 56.901 56.400 0.018 0.000 0.944 42 E CB 1.447 31.155 29.700 0.015 0.000 0.950 42 E HN 0.217 nan 8.360 nan 0.000 0.444 43 V N 3.623 123.555 119.914 0.030 0.000 2.638 43 V HA 0.308 4.427 4.120 -0.000 0.000 0.306 43 V C -0.727 175.390 176.094 0.039 0.000 1.052 43 V CA -0.803 61.522 62.300 0.041 0.000 0.885 43 V CB 1.625 33.479 31.823 0.052 0.000 0.999 43 V HN 0.430 nan 8.190 nan 0.000 0.424 44 L N 6.064 127.312 121.223 0.041 0.000 2.329 44 L HA 0.727 5.067 4.340 -0.000 0.000 0.279 44 L C -0.777 176.129 176.870 0.060 0.000 1.014 44 L CA -0.035 54.829 54.840 0.040 0.000 0.814 44 L CB 1.588 43.664 42.059 0.029 0.000 1.257 44 L HN 0.598 nan 8.230 nan 0.000 0.424 45 I N 4.983 125.590 120.570 0.062 0.000 2.420 45 I HA 0.681 4.851 4.170 -0.000 0.000 0.282 45 I C -0.402 175.765 176.117 0.082 0.000 1.019 45 I CA -0.509 60.857 61.300 0.110 0.000 1.130 45 I CB 1.537 39.577 38.000 0.066 0.000 1.262 45 I HN 0.681 nan 8.210 nan 0.000 0.454 46 A N 6.082 128.966 122.820 0.107 0.000 2.330 46 A HA 0.649 4.969 4.320 -0.000 0.000 0.313 46 A C -0.560 177.051 177.584 0.044 0.000 1.124 46 A CA -0.596 51.462 52.037 0.035 0.000 0.774 46 A CB 1.177 20.159 19.000 -0.030 0.000 1.198 46 A HN 0.704 nan 8.150 nan 0.000 0.465 47 Q N 0.801 120.629 119.800 0.045 0.000 2.260 47 Q HA 0.451 4.791 4.340 -0.000 0.000 0.242 47 Q C -1.174 174.815 176.000 -0.018 0.000 0.932 47 Q CA -0.228 55.628 55.803 0.089 0.000 0.891 47 Q CB 1.196 30.001 28.738 0.112 0.000 1.222 47 Q HN 0.662 nan 8.270 nan 0.000 0.453 48 F N 1.046 121.052 119.950 0.093 0.000 2.429 48 F HA 0.167 4.694 4.527 -0.000 0.000 0.348 48 F C 1.027 176.867 175.800 0.067 0.000 1.109 48 F CA 0.232 58.276 58.000 0.073 0.000 1.232 48 F CB 0.916 39.944 39.000 0.047 0.000 1.157 48 F HN 0.488 nan 8.300 nan 0.000 0.564 49 T N -1.813 112.888 114.554 0.244 0.000 2.804 49 T HA 0.247 4.597 4.350 -0.000 0.000 0.290 49 T C 0.627 175.388 174.700 0.102 0.000 1.099 49 T CA -0.859 61.335 62.100 0.156 0.000 1.011 49 T CB 1.358 70.315 68.868 0.148 0.000 1.291 49 T HN 0.648 nan 8.240 nan 0.000 0.523 50 E N -0.690 119.533 120.200 0.038 0.000 2.396 50 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 50 E C 0.650 177.018 176.600 -0.387 0.000 1.023 50 E CA 1.275 57.577 56.400 -0.162 0.000 0.857 50 E CB -0.071 29.495 29.700 -0.225 0.000 0.775 50 E HN 0.722 nan 8.360 nan 0.000 0.525 51 H N -2.452 116.616 119.070 -0.003 0.000 3.457 51 H HA 0.204 4.760 4.556 -0.000 0.000 0.255 51 H C -0.480 174.844 175.328 -0.006 0.000 1.082 51 H CA 0.261 56.272 56.048 -0.061 0.000 1.189 51 H CB 1.295 30.940 29.762 -0.195 0.000 1.511 51 H HN -0.127 nan 8.280 nan 0.000 0.527 52 T N 0.357 115.028 114.554 0.195 0.000 2.791 52 T HA 0.263 4.613 4.350 -0.000 0.000 0.288 52 T C 0.595 175.500 174.700 0.341 0.000 0.999 52 T CA -0.340 61.935 62.100 0.291 0.000 0.952 52 T CB 1.393 70.419 68.868 0.265 0.000 0.938 52 T HN 0.307 nan 8.240 nan 0.000 0.444 53 S N 0.932 116.832 115.700 0.335 0.000 2.603 53 S HA 0.657 5.127 4.470 -0.000 0.000 0.232 53 S C 0.404 175.253 174.600 0.415 0.000 1.016 53 S CA -0.285 58.123 58.200 0.346 0.000 0.976 53 S CB 0.432 63.725 63.200 0.156 0.000 0.921 53 S HN 0.922 nan 8.310 nan 0.000 0.516 54 A N 0.605 123.676 122.820 0.418 0.000 2.589 54 A HA 0.765 5.085 4.320 -0.000 0.000 0.296 54 A C -1.616 176.071 177.584 0.172 0.000 1.062 54 A CA -0.664 51.595 52.037 0.372 0.000 0.686 54 A CB 0.955 20.078 19.000 0.204 0.000 1.282 54 A HN 0.356 nan 8.150 nan 0.000 0.404 55 I N 1.251 121.875 120.570 0.090 0.000 2.466 55 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 55 I C -0.189 175.899 176.117 -0.048 0.000 1.026 55 I CA -0.299 60.965 61.300 -0.059 0.000 1.078 55 I CB 2.226 40.104 38.000 -0.204 0.000 1.249 55 I HN 0.662 nan 8.210 nan 0.000 0.429 56 K N 5.450 125.790 120.400 -0.100 0.000 2.221 56 K HA 0.755 5.075 4.320 -0.000 0.000 0.258 56 K C -1.551 174.975 176.600 -0.124 0.000 0.944 56 K CA -0.582 55.636 56.287 -0.114 0.000 0.823 56 K CB 1.860 34.256 32.500 -0.174 0.000 1.113 56 K HN 0.358 nan 8.250 nan 0.000 0.431 57 V N 4.934 124.792 119.914 -0.093 0.000 2.448 57 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 57 V C -0.868 175.181 176.094 -0.075 0.000 1.025 57 V CA -0.853 61.398 62.300 -0.082 0.000 0.859 57 V CB 1.452 33.238 31.823 -0.061 0.000 0.988 57 V HN 0.849 nan 8.190 nan 0.000 0.431 58 R N 2.954 123.408 120.500 -0.077 0.000 2.628 58 R HA 0.929 5.269 4.340 -0.000 0.000 0.288 58 R C -0.063 176.210 176.300 -0.046 0.000 0.980 58 R CA -0.322 55.741 56.100 -0.062 0.000 0.891 58 R CB 1.997 32.251 30.300 -0.076 0.000 1.188 58 R HN 1.289 nan 8.270 nan 0.000 0.450 59 G N 1.380 110.161 108.800 -0.031 0.000 2.629 59 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 59 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 59 G C -1.254 173.640 174.900 -0.009 0.000 1.232 59 G CA -0.915 44.173 45.100 -0.020 0.000 0.803 59 G HN 0.700 nan 8.290 nan 0.000 0.638 60 K N 0.357 120.757 120.400 -0.000 0.000 2.419 60 K HA 0.511 4.831 4.320 -0.000 0.000 0.282 60 K C 0.411 177.026 176.600 0.024 0.000 1.056 60 K CA 0.741 57.036 56.287 0.013 0.000 1.035 60 K CB -0.003 32.506 32.500 0.015 0.000 0.921 60 K HN 1.542 nan 8.250 nan 0.000 0.472 61 A N 4.507 127.349 122.820 0.036 0.000 2.574 61 A HA 0.292 4.612 4.320 -0.000 0.000 0.297 61 A C -2.104 175.541 177.584 0.102 0.000 1.062 61 A CA -0.745 51.328 52.037 0.059 0.000 0.686 61 A CB 0.816 19.831 19.000 0.025 0.000 1.285 61 A HN 0.700 nan 8.150 nan 0.000 0.403 62 Y N 1.861 122.157 120.300 -0.008 0.000 2.341 62 Y HA 0.703 5.253 4.550 0.000 0.000 0.340 62 Y C -0.584 175.313 175.900 -0.006 0.000 0.997 62 Y CA -0.459 57.638 58.100 -0.005 0.000 1.149 62 Y CB 0.675 39.134 38.460 -0.001 0.000 1.171 62 Y HN 0.524 nan 8.280 nan 0.000 0.494 63 I N 6.081 126.398 120.570 -0.422 0.000 2.509 63 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 63 I C -1.032 174.849 176.117 -0.394 0.000 1.020 63 I CA -0.872 60.254 61.300 -0.290 0.000 1.088 63 I CB 2.120 40.017 38.000 -0.171 0.000 1.267 63 I HN 0.483 nan 8.210 nan 0.000 0.430 64 Q N 4.643 124.294 119.800 -0.248 0.000 2.333 64 Q HA 0.516 4.856 4.340 -0.000 0.000 0.268 64 Q C -0.650 175.224 176.000 -0.211 0.000 1.007 64 Q CA -0.729 54.947 55.803 -0.212 0.000 0.810 64 Q CB 2.559 31.223 28.738 -0.122 0.000 1.264 64 Q HN 0.763 nan 8.270 nan 0.000 0.452 65 T N -2.077 112.362 114.554 -0.192 0.000 2.926 65 T HA 0.365 4.715 4.350 -0.000 0.000 0.289 65 T C 0.722 175.297 174.700 -0.207 0.000 1.054 65 T CA -0.973 60.992 62.100 -0.225 0.000 1.015 65 T CB 1.712 70.481 68.868 -0.164 0.000 1.167 65 T HN 0.673 nan 8.240 nan 0.000 0.526 66 R N -0.547 119.796 120.500 -0.262 0.000 2.211 66 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 66 R C 1.142 177.429 176.300 -0.021 0.000 1.144 66 R CA 1.472 57.465 56.100 -0.177 0.000 0.992 66 R CB -0.383 29.789 30.300 -0.214 0.000 0.869 66 R HN 0.677 nan 8.270 nan 0.000 0.462 67 H N -1.032 117.997 119.070 -0.068 0.000 2.539 67 H HA 0.308 4.864 4.556 -0.000 0.000 0.267 67 H C 0.868 176.163 175.328 -0.055 0.000 0.982 67 H CA 0.711 56.727 56.048 -0.052 0.000 1.146 67 H CB 0.530 30.265 29.762 -0.045 0.000 1.382 67 H HN 0.485 nan 8.280 nan 0.000 0.577 68 G N -0.193 108.628 108.800 0.036 0.000 2.434 68 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.671 68 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.671 68 G C -0.595 174.267 174.900 -0.062 0.000 1.280 68 G CA -0.540 44.554 45.100 -0.009 0.000 0.975 68 G HN 0.348 nan 8.290 nan 0.000 0.510 69 V N -1.292 118.571 119.914 -0.085 0.000 2.686 69 V HA 0.792 4.912 4.120 -0.000 0.000 0.295 69 V C 0.761 176.761 176.094 -0.156 0.000 1.055 69 V CA -0.399 61.788 62.300 -0.189 0.000 1.050 69 V CB 1.308 33.007 31.823 -0.207 0.000 0.984 69 V HN 1.226 nan 8.190 nan 0.000 0.482 70 I N 2.081 122.521 120.570 -0.217 0.000 2.722 70 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 70 I C -0.672 175.348 176.117 -0.163 0.000 1.161 70 I CA -0.490 60.729 61.300 -0.135 0.000 1.032 70 I CB 2.320 40.273 38.000 -0.078 0.000 1.244 70 I HN 0.924 nan 8.210 nan 0.000 0.421 71 E N 4.829 124.986 120.200 -0.071 0.000 2.145 71 E HA 0.390 4.740 4.350 -0.000 0.000 0.270 71 E C -0.750 175.847 176.600 -0.006 0.000 0.906 71 E CA -0.545 55.845 56.400 -0.016 0.000 0.761 71 E CB 1.372 31.118 29.700 0.078 0.000 1.116 71 E HN 0.603 nan 8.360 nan 0.000 0.408 72 S N 3.433 119.129 115.700 -0.007 0.000 2.632 72 S HA 0.377 4.847 4.470 -0.000 0.000 0.271 72 S C -0.074 174.530 174.600 0.006 0.000 1.260 72 S CA -0.669 57.527 58.200 -0.007 0.000 1.010 72 S CB 1.417 64.606 63.200 -0.019 0.000 0.965 72 S HN 0.540 nan 8.310 nan 0.000 0.534 73 E N 0.000 120.200 120.200 0.000 0.000 2.725 73 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 73 E CA 0.000 56.402 56.400 0.003 0.000 0.976 73 E CB 0.000 29.703 29.700 0.005 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440