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 1c9s_1_E DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 0.000 174.717 174.600 0.195 0.000 1.055 7 S CA 0.000 58.289 58.200 0.148 0.000 1.107 7 S CB 0.000 63.305 63.200 0.176 0.000 0.593 8 D N 0.949 121.475 120.400 0.210 0.000 2.360 8 D HA 0.549 5.189 4.640 0.001 0.000 0.242 8 D C -0.464 175.955 176.300 0.198 0.000 1.184 8 D CA 0.538 54.629 54.000 0.151 0.000 0.930 8 D CB 0.521 41.407 40.800 0.144 0.000 1.161 8 D HN 0.361 nan 8.370 nan 0.000 0.447 9 F N -1.599 118.351 119.950 0.000 0.000 2.629 9 F HA 0.647 5.174 4.527 0.001 0.000 0.316 9 F C -1.278 174.448 175.800 -0.123 0.000 1.081 9 F CA -1.044 56.887 58.000 -0.115 0.000 0.954 9 F CB 0.824 39.778 39.000 -0.076 0.000 1.337 9 F HN 0.006 nan 8.300 nan 0.000 0.474 10 V N 2.055 121.968 119.914 -0.002 0.000 2.680 10 V HA 0.614 4.734 4.120 0.001 0.000 0.309 10 V C -0.752 175.419 176.094 0.129 0.000 1.052 10 V CA -0.941 61.329 62.300 -0.049 0.000 0.908 10 V CB 1.896 33.636 31.823 -0.138 0.000 1.001 10 V HN 0.770 nan 8.190 nan 0.000 0.431 11 V N 5.581 125.561 119.914 0.110 0.000 2.398 11 V HA 0.535 4.655 4.120 0.001 0.000 0.286 11 V C -0.481 175.649 176.094 0.060 0.000 1.026 11 V CA -0.323 62.049 62.300 0.120 0.000 0.868 11 V CB 1.398 33.315 31.823 0.157 0.000 0.982 11 V HN 0.666 nan 8.190 nan 0.000 0.443 12 I N 4.967 125.567 120.570 0.050 0.000 2.410 12 I HA 0.450 4.621 4.170 0.001 0.000 0.286 12 I C -0.157 175.994 176.117 0.058 0.000 1.009 12 I CA -0.259 61.065 61.300 0.041 0.000 1.111 12 I CB 1.695 39.699 38.000 0.008 0.000 1.262 12 I HN 0.481 nan 8.210 nan 0.000 0.443 13 K N 5.665 126.121 120.400 0.092 0.000 2.293 13 K HA 0.773 5.094 4.320 0.001 0.000 0.267 13 K C -0.434 176.204 176.600 0.063 0.000 1.010 13 K CA -0.581 55.751 56.287 0.075 0.000 0.875 13 K CB 1.281 33.835 32.500 0.090 0.000 1.106 13 K HN 0.725 nan 8.250 nan 0.000 0.450 14 A N 5.125 127.964 122.820 0.032 0.000 2.488 14 A HA 0.194 4.514 4.320 0.001 0.000 0.249 14 A C 0.516 178.112 177.584 0.021 0.000 1.083 14 A CA -0.185 51.865 52.037 0.022 0.000 0.768 14 A CB 0.005 19.009 19.000 0.007 0.000 1.017 14 A HN 0.942 nan 8.150 nan 0.000 0.496 15 L N 1.516 122.754 121.223 0.026 0.000 2.640 15 L HA 0.232 4.572 4.340 0.001 0.000 0.230 15 L C 0.732 177.607 176.870 0.010 0.000 1.123 15 L CA 0.235 55.087 54.840 0.019 0.000 0.900 15 L CB -0.386 41.695 42.059 0.036 0.000 1.146 15 L HN 0.974 nan 8.230 nan 0.000 0.484 16 E N -2.239 117.966 120.200 0.007 0.000 2.437 16 E HA 0.276 4.626 4.350 0.001 0.000 0.280 16 E C -1.540 175.059 176.600 -0.001 0.000 1.044 16 E CA -0.983 55.419 56.400 0.003 0.000 0.826 16 E CB 1.068 30.770 29.700 0.004 0.000 1.358 16 E HN -0.232 nan 8.360 nan 0.000 0.459 17 D N -0.267 120.132 120.400 -0.003 0.000 2.362 17 D HA 0.361 5.002 4.640 0.001 0.000 0.242 17 D C 0.950 177.246 176.300 -0.007 0.000 1.132 17 D CA 1.572 55.569 54.000 -0.005 0.000 0.907 17 D CB 1.159 41.956 40.800 -0.005 0.000 1.195 17 D HN 0.855 nan 8.370 nan 0.000 0.429 18 G N 0.322 109.116 108.800 -0.011 0.000 2.143 18 G HA2 -0.249 3.711 3.960 0.001 0.000 0.249 18 G HA3 -0.249 3.711 3.960 0.001 0.000 0.249 18 G C 0.366 175.253 174.900 -0.021 0.000 0.981 18 G CA 0.091 45.182 45.100 -0.016 0.000 0.665 18 G HN 0.486 nan 8.290 nan 0.000 0.528 19 V N 1.281 121.183 119.914 -0.020 0.000 2.763 19 V HA 0.217 4.337 4.120 0.001 0.000 0.306 19 V C 0.512 176.580 176.094 -0.045 0.000 1.059 19 V CA 0.050 62.335 62.300 -0.026 0.000 1.138 19 V CB 1.113 32.926 31.823 -0.016 0.000 0.940 19 V HN 0.424 nan 8.190 nan 0.000 0.489 20 N N 3.004 121.667 118.700 -0.063 0.000 2.407 20 N HA 0.397 5.137 4.740 0.001 0.000 0.277 20 N C -1.095 174.343 175.510 -0.120 0.000 0.995 20 N CA -0.367 52.624 53.050 -0.099 0.000 0.903 20 N CB 2.211 40.628 38.487 -0.115 0.000 1.218 20 N HN 0.363 nan 8.380 nan 0.000 0.487 21 V N 4.403 124.241 119.914 -0.128 0.000 2.294 21 V HA 0.427 4.548 4.120 0.001 0.000 0.272 21 V C 0.299 176.278 176.094 -0.191 0.000 1.027 21 V CA -0.523 61.699 62.300 -0.131 0.000 0.823 21 V CB 0.391 32.166 31.823 -0.079 0.000 1.030 21 V HN 0.486 nan 8.190 nan 0.000 0.457 22 I N 3.901 124.310 120.570 -0.268 0.000 2.354 22 I HA 0.565 4.735 4.170 0.001 0.000 0.292 22 I C 0.951 176.866 176.117 -0.338 0.000 0.989 22 I CA -0.261 60.795 61.300 -0.406 0.000 1.188 22 I CB 1.679 39.236 38.000 -0.738 0.000 1.342 22 I HN 0.631 nan 8.210 nan 0.000 0.457 23 G N 6.801 115.393 108.800 -0.347 0.000 2.320 23 G HA2 0.583 4.543 3.960 0.001 0.000 0.300 23 G HA3 0.583 4.543 3.960 0.001 0.000 0.300 23 G C -0.741 173.999 174.900 -0.266 0.000 1.126 23 G CA -0.380 44.530 45.100 -0.317 0.000 0.896 23 G HN 0.289 nan 8.290 nan 0.000 0.436 24 L N 1.945 123.200 121.223 0.054 0.000 2.334 24 L HA 0.387 4.728 4.340 0.001 0.000 0.277 24 L C 1.278 178.361 176.870 0.355 0.000 1.075 24 L CA -0.457 54.531 54.840 0.248 0.000 0.804 24 L CB 1.608 43.818 42.059 0.251 0.000 1.174 24 L HN 0.636 nan 8.230 nan 0.000 0.438 25 T N 0.214 114.993 114.554 0.375 0.000 2.888 25 T HA 0.248 4.599 4.350 0.001 0.000 0.301 25 T C 0.302 175.109 174.700 0.179 0.000 1.001 25 T CA -0.689 61.593 62.100 0.303 0.000 1.147 25 T CB 0.346 69.347 68.868 0.222 0.000 0.931 25 T HN 0.573 nan 8.240 nan 0.000 0.541 26 R N 1.947 122.528 120.500 0.134 0.000 2.643 26 R HA 0.509 4.850 4.340 0.001 0.000 0.270 26 R C 0.829 177.154 176.300 0.041 0.000 1.061 26 R CA 1.051 57.192 56.100 0.068 0.000 1.107 26 R CB -0.344 29.969 30.300 0.021 0.000 0.999 26 R HN 1.199 nan 8.270 nan 0.000 0.460 27 G N 1.064 109.880 108.800 0.026 0.000 2.318 27 G HA2 -0.025 3.935 3.960 0.001 0.000 0.367 27 G HA3 -0.025 3.935 3.960 0.001 0.000 0.367 27 G C 0.006 174.918 174.900 0.020 0.000 1.260 27 G CA -0.155 44.954 45.100 0.015 0.000 1.055 27 G HN 0.716 nan 8.290 nan 0.000 0.484 28 A N -0.892 121.937 122.820 0.015 0.000 2.014 28 A HA 0.317 4.637 4.320 0.001 0.000 0.218 28 A C 0.808 178.404 177.584 0.020 0.000 1.163 28 A CA 2.089 54.135 52.037 0.014 0.000 0.652 28 A CB -0.249 18.757 19.000 0.009 0.000 0.808 28 A HN 0.596 nan 8.150 nan 0.000 0.449 29 D N -0.069 120.347 120.400 0.027 0.000 2.193 29 D HA 0.449 5.090 4.640 0.001 0.000 0.249 29 D C -0.808 175.522 176.300 0.049 0.000 1.034 29 D CA 0.308 54.326 54.000 0.031 0.000 0.902 29 D CB 1.378 42.196 40.800 0.031 0.000 1.182 29 D HN -0.040 nan 8.370 nan 0.000 0.436 30 T N 2.137 116.718 114.554 0.045 0.000 2.864 30 T HA 0.533 4.883 4.350 0.001 0.000 0.310 30 T C 0.142 174.872 174.700 0.050 0.000 1.040 30 T CA -0.864 61.277 62.100 0.068 0.000 0.977 30 T CB 0.947 69.852 68.868 0.061 0.000 0.976 30 T HN 0.408 nan 8.240 nan 0.000 0.459 31 R N 1.096 121.657 120.500 0.102 0.000 2.781 31 R HA 0.680 5.021 4.340 0.001 0.000 0.269 31 R C -1.566 174.883 176.300 0.248 0.000 1.025 31 R CA -1.027 55.105 56.100 0.053 0.000 0.914 31 R CB 0.820 31.136 30.300 0.027 0.000 1.236 31 R HN 0.158 nan 8.270 nan 0.000 0.465 32 F N 2.294 122.273 119.950 0.049 0.000 2.438 32 F HA 0.228 4.755 4.527 0.001 0.000 0.356 32 F C 1.297 177.130 175.800 0.055 0.000 1.099 32 F CA -0.800 57.205 58.000 0.008 0.000 1.185 32 F CB 0.764 39.749 39.000 -0.025 0.000 1.115 32 F HN 0.801 nan 8.300 nan 0.000 0.526 33 H N -0.483 118.738 119.070 0.251 0.000 2.639 33 H HA 0.231 4.788 4.556 0.001 0.000 0.267 33 H C -0.241 175.215 175.328 0.212 0.000 0.958 33 H CA 0.367 56.528 56.048 0.188 0.000 1.221 33 H CB 0.222 30.077 29.762 0.155 0.000 1.446 33 H HN 0.565 nan 8.280 nan 0.000 0.512 34 H N -0.391 118.557 119.070 -0.204 0.000 3.085 34 H HA 0.467 5.023 4.556 0.001 0.000 0.356 34 H C -1.666 173.556 175.328 -0.177 0.000 1.178 34 H CA -0.741 55.241 56.048 -0.110 0.000 1.214 34 H CB 2.035 31.777 29.762 -0.033 0.000 1.881 34 H HN 0.157 nan 8.280 nan 0.000 0.538 35 S N 3.480 118.707 115.700 -0.787 0.000 2.733 35 S HA 0.293 4.763 4.470 0.001 0.000 0.307 35 S C -1.036 173.161 174.600 -0.671 0.000 1.127 35 S CA -0.706 57.145 58.200 -0.581 0.000 1.097 35 S CB 0.675 63.687 63.200 -0.315 0.000 1.003 35 S HN 0.622 nan 8.310 nan 0.000 0.477 36 E N 3.563 123.520 120.200 -0.404 0.000 2.152 36 E HA 0.277 4.627 4.350 0.001 0.000 0.285 36 E C -0.469 176.071 176.600 -0.101 0.000 1.043 36 E CA -0.212 56.105 56.400 -0.138 0.000 0.839 36 E CB 0.661 30.397 29.700 0.059 0.000 1.069 36 E HN 0.568 nan 8.360 nan 0.000 0.399 37 K N 5.035 125.391 120.400 -0.074 0.000 2.227 37 K HA 0.339 4.660 4.320 0.001 0.000 0.280 37 K C -0.923 175.661 176.600 -0.027 0.000 1.041 37 K CA -0.450 55.805 56.287 -0.054 0.000 0.905 37 K CB 0.442 32.914 32.500 -0.048 0.000 1.068 37 K HN 0.525 nan 8.250 nan 0.000 0.470 38 L N 3.662 124.870 121.223 -0.024 0.000 2.329 38 L HA 0.400 4.740 4.340 0.001 0.000 0.279 38 L C -0.239 176.625 176.870 -0.011 0.000 1.014 38 L CA -1.108 53.724 54.840 -0.013 0.000 0.814 38 L CB 1.702 43.755 42.059 -0.010 0.000 1.257 38 L HN 0.675 nan 8.230 nan 0.000 0.424 39 D N 1.283 121.679 120.400 -0.007 0.000 2.387 39 D HA 0.171 4.812 4.640 0.001 0.000 0.255 39 D C -0.189 176.109 176.300 -0.004 0.000 1.081 39 D CA -0.610 53.387 54.000 -0.006 0.000 0.994 39 D CB 1.334 42.131 40.800 -0.006 0.000 1.127 39 D HN 0.282 nan 8.370 nan 0.000 0.513 40 K N -0.065 120.333 120.400 -0.004 0.000 2.491 40 K HA 0.155 4.476 4.320 0.001 0.000 0.279 40 K C 0.917 177.514 176.600 -0.006 0.000 1.026 40 K CA 0.989 57.274 56.287 -0.004 0.000 1.070 40 K CB -0.135 32.362 32.500 -0.005 0.000 0.887 40 K HN 0.617 nan 8.250 nan 0.000 0.481 41 G N 3.000 111.797 108.800 -0.005 0.000 2.268 41 G HA2 -0.266 3.695 3.960 0.001 0.000 0.240 41 G HA3 -0.266 3.695 3.960 0.001 0.000 0.240 41 G C -0.194 174.703 174.900 -0.005 0.000 1.010 41 G CA 0.089 45.184 45.100 -0.009 0.000 0.618 41 G HN 0.676 nan 8.290 nan 0.000 0.516 42 E N 0.203 120.401 120.200 -0.002 0.000 2.383 42 E HA 0.449 4.800 4.350 0.001 0.000 0.264 42 E C -0.156 176.448 176.600 0.005 0.000 1.050 42 E CA -0.093 56.307 56.400 -0.001 0.000 0.896 42 E CB 1.823 31.522 29.700 -0.001 0.000 0.982 42 E HN 0.150 nan 8.360 nan 0.000 0.424 43 V N 3.794 123.711 119.914 0.005 0.000 2.459 43 V HA 0.307 4.428 4.120 0.001 0.000 0.295 43 V C -0.642 175.456 176.094 0.006 0.000 1.029 43 V CA -0.779 61.529 62.300 0.013 0.000 0.874 43 V CB 1.516 33.348 31.823 0.015 0.000 0.985 43 V HN 0.415 nan 8.190 nan 0.000 0.438 44 L N 6.378 127.606 121.223 0.010 0.000 2.362 44 L HA 0.713 5.053 4.340 0.001 0.000 0.275 44 L C -0.886 175.988 176.870 0.007 0.000 0.998 44 L CA 0.021 54.862 54.840 0.001 0.000 0.820 44 L CB 1.582 43.641 42.059 -0.001 0.000 1.270 44 L HN 0.563 nan 8.230 nan 0.000 0.415 45 I N 5.400 125.963 120.570 -0.013 0.000 2.354 45 I HA 0.736 4.906 4.170 0.001 0.000 0.286 45 I C -0.180 175.920 176.117 -0.028 0.000 1.007 45 I CA -0.115 61.179 61.300 -0.010 0.000 1.167 45 I CB 1.605 39.545 38.000 -0.100 0.000 1.320 45 I HN 0.721 nan 8.210 nan 0.000 0.458 46 A N 5.955 128.780 122.820 0.008 0.000 2.356 46 A HA 0.708 5.029 4.320 0.001 0.000 0.310 46 A C -0.634 176.916 177.584 -0.056 0.000 1.075 46 A CA -0.640 51.374 52.037 -0.039 0.000 0.746 46 A CB 1.119 20.078 19.000 -0.069 0.000 1.221 46 A HN 0.651 nan 8.150 nan 0.000 0.443 47 Q N 0.580 120.354 119.800 -0.042 0.000 2.260 47 Q HA 0.474 4.814 4.340 0.001 0.000 0.238 47 Q C -1.133 174.774 176.000 -0.156 0.000 0.948 47 Q CA -0.268 55.518 55.803 -0.029 0.000 0.895 47 Q CB 1.012 29.786 28.738 0.061 0.000 1.218 47 Q HN 0.651 nan 8.270 nan 0.000 0.470 48 F N 0.752 120.756 119.950 0.090 0.000 2.418 48 F HA 0.245 4.773 4.527 0.001 0.000 0.341 48 F C 1.032 176.874 175.800 0.070 0.000 1.120 48 F CA 0.093 58.137 58.000 0.072 0.000 1.232 48 F CB 0.979 40.008 39.000 0.048 0.000 1.175 48 F HN 0.509 nan 8.300 nan 0.000 0.569 49 T N -2.251 112.458 114.554 0.259 0.000 2.754 49 T HA 0.247 4.598 4.350 0.001 0.000 0.296 49 T C 0.681 175.436 174.700 0.091 0.000 1.205 49 T CA -0.684 61.509 62.100 0.155 0.000 1.009 49 T CB 1.312 70.271 68.868 0.151 0.000 1.368 49 T HN 0.653 nan 8.240 nan 0.000 0.509 50 E N -0.205 120.003 120.200 0.014 0.000 2.130 50 E HA -0.263 4.088 4.350 0.001 0.000 0.196 50 E C 1.306 177.723 176.600 -0.305 0.000 0.998 50 E CA 1.859 58.161 56.400 -0.164 0.000 0.806 50 E CB -0.220 29.328 29.700 -0.254 0.000 0.738 50 E HN 0.770 nan 8.360 nan 0.000 0.459 51 H N -1.451 117.622 119.070 0.006 0.000 2.582 51 H HA 0.196 4.752 4.556 0.001 0.000 0.269 51 H C -0.208 175.146 175.328 0.045 0.000 0.962 51 H CA 0.952 56.966 56.048 -0.057 0.000 1.230 51 H CB 0.931 30.571 29.762 -0.204 0.000 1.445 51 H HN -0.088 nan 8.280 nan 0.000 0.528 52 T N 0.043 114.746 114.554 0.248 0.000 2.833 52 T HA 0.199 4.549 4.350 0.001 0.000 0.297 52 T C 0.541 175.451 174.700 0.350 0.000 1.015 52 T CA -0.405 61.909 62.100 0.357 0.000 0.963 52 T CB 1.274 70.371 68.868 0.381 0.000 0.955 52 T HN 0.297 nan 8.240 nan 0.000 0.449 53 S N 1.039 116.912 115.700 0.288 0.000 2.559 53 S HA 0.642 5.112 4.470 0.001 0.000 0.226 53 S C 0.527 175.240 174.600 0.188 0.000 1.000 53 S CA -0.339 57.975 58.200 0.190 0.000 0.948 53 S CB 0.484 63.721 63.200 0.061 0.000 0.870 53 S HN 0.851 nan 8.310 nan 0.000 0.497 54 A N 0.805 123.818 122.820 0.321 0.000 2.547 54 A HA 0.777 5.098 4.320 0.001 0.000 0.297 54 A C -1.413 176.328 177.584 0.262 0.000 1.056 54 A CA -0.712 51.512 52.037 0.311 0.000 0.688 54 A CB 1.049 20.149 19.000 0.168 0.000 1.282 54 A HN 0.369 nan 8.150 nan 0.000 0.400 55 I N 1.417 122.121 120.570 0.224 0.000 2.466 55 I HA 0.445 4.616 4.170 0.001 0.000 0.289 55 I C -0.187 175.929 176.117 -0.001 0.000 1.026 55 I CA -0.440 60.889 61.300 0.047 0.000 1.078 55 I CB 2.235 40.209 38.000 -0.043 0.000 1.249 55 I HN 0.681 nan 8.210 nan 0.000 0.429 56 K N 5.933 126.275 120.400 -0.098 0.000 2.292 56 K HA 0.690 5.011 4.320 0.001 0.000 0.257 56 K C -1.550 174.975 176.600 -0.127 0.000 0.940 56 K CA -0.544 55.679 56.287 -0.105 0.000 0.811 56 K CB 1.896 34.292 32.500 -0.174 0.000 1.120 56 K HN 0.396 nan 8.250 nan 0.000 0.428 57 V N 4.819 124.688 119.914 -0.074 0.000 2.370 57 V HA 0.445 4.566 4.120 0.001 0.000 0.283 57 V C -0.258 175.804 176.094 -0.054 0.000 1.023 57 V CA -0.801 61.458 62.300 -0.069 0.000 0.857 57 V CB 1.237 33.033 31.823 -0.045 0.000 0.985 57 V HN 0.743 nan 8.190 nan 0.000 0.443 58 R N 3.260 123.722 120.500 -0.062 0.000 2.439 58 R HA 0.707 5.048 4.340 0.001 0.000 0.310 58 R C -0.008 176.275 176.300 -0.029 0.000 0.955 58 R CA 0.454 56.531 56.100 -0.039 0.000 0.853 58 R CB 1.664 31.939 30.300 -0.043 0.000 1.171 58 R HN 1.132 nan 8.270 nan 0.000 0.449 59 G N 2.614 111.405 108.800 -0.015 0.000 2.423 59 G HA2 -0.151 3.809 3.960 0.001 0.000 0.684 59 G HA3 -0.151 3.809 3.960 0.001 0.000 0.684 59 G C -1.517 173.383 174.900 0.001 0.000 1.309 59 G CA -0.941 44.155 45.100 -0.007 0.000 0.950 59 G HN 0.565 nan 8.290 nan 0.000 0.587 60 K N 0.273 120.677 120.400 0.008 0.000 2.349 60 K HA 0.606 4.926 4.320 0.001 0.000 0.289 60 K C 0.257 176.875 176.600 0.030 0.000 1.064 60 K CA 0.475 56.773 56.287 0.019 0.000 0.947 60 K CB 0.227 32.740 32.500 0.021 0.000 1.007 60 K HN 1.511 nan 8.250 nan 0.000 0.478 61 A N 4.264 127.110 122.820 0.043 0.000 2.594 61 A HA 0.319 4.640 4.320 0.001 0.000 0.295 61 A C -2.164 175.488 177.584 0.112 0.000 1.071 61 A CA -0.731 51.346 52.037 0.066 0.000 0.685 61 A CB 0.804 19.825 19.000 0.034 0.000 1.285 61 A HN 0.712 nan 8.150 nan 0.000 0.405 62 Y N 1.347 121.645 120.300 -0.003 0.000 2.328 62 Y HA 0.723 5.273 4.550 0.000 0.000 0.337 62 Y C -0.576 175.324 175.900 0.000 0.000 1.008 62 Y CA -0.429 57.671 58.100 -0.000 0.000 1.129 62 Y CB 0.866 39.327 38.460 0.002 0.000 1.185 62 Y HN 0.538 nan 8.280 nan 0.000 0.476 63 I N 5.820 126.258 120.570 -0.220 0.000 2.545 63 I HA 0.350 4.521 4.170 0.001 0.000 0.292 63 I C -1.203 174.795 176.117 -0.199 0.000 1.040 63 I CA -0.831 60.395 61.300 -0.123 0.000 1.068 63 I CB 2.202 40.147 38.000 -0.092 0.000 1.251 63 I HN 0.504 nan 8.210 nan 0.000 0.424 64 Q N 4.488 124.233 119.800 -0.091 0.000 2.330 64 Q HA 0.568 4.908 4.340 0.001 0.000 0.269 64 Q C -0.536 175.400 176.000 -0.107 0.000 1.022 64 Q CA -0.790 54.961 55.803 -0.088 0.000 0.796 64 Q CB 2.635 31.369 28.738 -0.007 0.000 1.271 64 Q HN 0.764 nan 8.270 nan 0.000 0.450 65 T N -2.196 112.270 114.554 -0.147 0.000 2.858 65 T HA 0.378 4.728 4.350 0.001 0.000 0.285 65 T C 0.720 175.264 174.700 -0.260 0.000 1.052 65 T CA -0.905 61.054 62.100 -0.236 0.000 1.009 65 T CB 1.513 70.244 68.868 -0.230 0.000 1.241 65 T HN 0.650 nan 8.240 nan 0.000 0.542 66 R N -0.582 119.696 120.500 -0.369 0.000 2.200 66 R HA -0.123 4.217 4.340 0.001 0.000 0.234 66 R C 1.315 177.519 176.300 -0.160 0.000 1.127 66 R CA 1.401 57.326 56.100 -0.291 0.000 0.989 66 R CB -0.367 29.727 30.300 -0.343 0.000 0.869 66 R HN 0.660 nan 8.270 nan 0.000 0.459 67 H N -1.406 117.627 119.070 -0.062 0.000 2.539 67 H HA 0.313 4.869 4.556 0.001 0.000 0.269 67 H C 1.064 176.363 175.328 -0.048 0.000 0.980 67 H CA 0.797 56.818 56.048 -0.046 0.000 1.152 67 H CB 0.691 30.431 29.762 -0.036 0.000 1.407 67 H HN 0.448 nan 8.280 nan 0.000 0.564 68 G N -0.210 108.599 108.800 0.015 0.000 2.318 68 G HA2 -0.103 3.857 3.960 0.001 0.000 0.367 68 G HA3 -0.103 3.857 3.960 0.001 0.000 0.367 68 G C -1.294 173.565 174.900 -0.069 0.000 1.260 68 G CA -0.390 44.701 45.100 -0.015 0.000 1.055 68 G HN 0.116 nan 8.290 nan 0.000 0.484 69 V N 0.513 120.368 119.914 -0.098 0.000 2.617 69 V HA 0.824 4.945 4.120 0.001 0.000 0.298 69 V C 0.437 176.414 176.094 -0.194 0.000 1.048 69 V CA -0.057 62.112 62.300 -0.218 0.000 0.964 69 V CB 1.444 33.108 31.823 -0.265 0.000 1.004 69 V HN 0.956 nan 8.190 nan 0.000 0.466 70 I N 1.889 122.309 120.570 -0.251 0.000 3.004 70 I HA 0.508 4.679 4.170 0.001 0.000 0.305 70 I C -1.104 174.898 176.117 -0.192 0.000 1.312 70 I CA -0.241 60.962 61.300 -0.162 0.000 0.992 70 I CB 2.497 40.445 38.000 -0.086 0.000 1.282 70 I HN 0.619 nan 8.210 nan 0.000 0.449 71 E N 3.601 123.738 120.200 -0.106 0.000 2.234 71 E HA 0.414 4.764 4.350 0.001 0.000 0.266 71 E C -1.195 175.392 176.600 -0.022 0.000 0.877 71 E CA -0.662 55.703 56.400 -0.057 0.000 0.758 71 E CB 2.068 31.768 29.700 0.000 0.000 1.170 71 E HN 0.610 nan 8.360 nan 0.000 0.415 72 S N 2.426 118.120 115.700 -0.009 0.000 2.610 72 S HA 0.429 4.899 4.470 0.001 0.000 0.273 72 S C -0.117 174.489 174.600 0.009 0.000 1.274 72 S CA -0.816 57.383 58.200 -0.002 0.000 1.023 72 S CB 1.518 64.715 63.200 -0.007 0.000 0.962 72 S HN 0.417 nan 8.310 nan 0.000 0.523 73 E N 0.283 120.487 120.200 0.007 0.000 2.234 73 E HA 0.525 4.876 4.350 0.001 0.000 0.266 73 E C 0.158 176.763 176.600 0.008 0.000 0.877 73 E CA -1.032 55.374 56.400 0.011 0.000 0.758 73 E CB 1.942 31.648 29.700 0.011 0.000 1.170 73 E HN 0.778 nan 8.360 nan 0.000 0.415 74 G N 0.000 108.805 108.800 0.008 0.000 0.000 74 G HA2 0.000 3.960 3.960 0.001 0.000 0.000 74 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 74 G CA 0.000 45.103 45.100 0.005 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000