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 2gff_1_B DATA FIRST_RESID 2 DATA SEQUENCE HVTLVEINVK EDKVDQFIEV FRANHLGSIR EAGNLRFDVL RDEHIPTRFY DATA SEQUENCE IYEAYTDEAA VAIHKTTPHY LQCVEQLAPL XTGPRKKTVF IGLXPGSLE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.367 175.328 0.066 0.000 0.993 2 H CA 0.000 56.094 56.048 0.077 0.000 1.023 2 H CB 0.000 29.821 29.762 0.099 0.000 1.292 3 V N 4.620 124.384 119.914 -0.249 0.000 2.680 3 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 3 V C -0.129 175.907 176.094 -0.098 0.000 1.052 3 V CA -0.008 62.202 62.300 -0.150 0.000 0.908 3 V CB 1.886 33.665 31.823 -0.073 0.000 1.001 3 V HN 0.959 nan 8.190 nan 0.000 0.431 4 T N 1.953 116.479 114.554 -0.047 0.000 2.900 4 T HA 0.786 5.136 4.350 -0.000 0.000 0.303 4 T C -1.411 173.379 174.700 0.149 0.000 1.142 4 T CA -0.705 61.442 62.100 0.079 0.000 1.007 4 T CB 1.908 70.835 68.868 0.099 0.000 1.156 4 T HN 0.514 nan 8.240 nan 0.000 0.490 5 L N 2.190 123.578 121.223 0.276 0.000 2.381 5 L HA 0.803 5.143 4.340 -0.000 0.000 0.274 5 L C -1.401 175.614 176.870 0.242 0.000 0.988 5 L CA -0.642 54.398 54.840 0.332 0.000 0.824 5 L CB 1.859 44.230 42.059 0.519 0.000 1.263 5 L HN 0.750 nan 8.230 nan 0.000 0.410 6 V N 4.535 124.580 119.914 0.220 0.000 2.540 6 V HA 0.486 4.605 4.120 -0.000 0.000 0.302 6 V C -0.352 175.837 176.094 0.158 0.000 1.035 6 V CA -0.669 61.735 62.300 0.173 0.000 0.873 6 V CB 1.778 33.696 31.823 0.158 0.000 0.992 6 V HN 0.796 nan 8.190 nan 0.000 0.428 7 E N 4.971 125.227 120.200 0.093 0.000 2.175 7 E HA 0.632 4.982 4.350 -0.000 0.000 0.278 7 E C -1.478 175.058 176.600 -0.106 0.000 0.969 7 E CA -0.539 55.791 56.400 -0.117 0.000 0.796 7 E CB 1.397 31.050 29.700 -0.079 0.000 1.104 7 E HN 0.637 nan 8.360 nan 0.000 0.395 8 I N 4.122 124.585 120.570 -0.179 0.000 2.447 8 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 8 I C -0.515 175.521 176.117 -0.135 0.000 1.023 8 I CA -0.897 60.359 61.300 -0.073 0.000 1.083 8 I CB 1.816 39.841 38.000 0.041 0.000 1.245 8 I HN 0.403 nan 8.210 nan 0.000 0.434 9 N N 5.850 124.496 118.700 -0.091 0.000 2.422 9 N HA 0.401 5.141 4.740 -0.000 0.000 0.266 9 N C -0.842 174.639 175.510 -0.049 0.000 1.007 9 N CA -0.317 52.679 53.050 -0.091 0.000 0.941 9 N CB 2.596 41.038 38.487 -0.075 0.000 1.115 9 N HN 0.179 nan 8.380 nan 0.000 0.492 10 V N 2.659 122.542 119.914 -0.051 0.000 2.483 10 V HA 0.235 4.355 4.120 -0.000 0.000 0.295 10 V C 0.476 176.571 176.094 0.002 0.000 1.035 10 V CA -0.920 61.358 62.300 -0.036 0.000 0.896 10 V CB 1.626 33.367 31.823 -0.137 0.000 0.986 10 V HN 0.475 nan 8.190 nan 0.000 0.447 11 K N 2.913 123.325 120.400 0.020 0.000 2.489 11 K HA 0.011 4.331 4.320 -0.000 0.000 0.278 11 K C 1.150 177.769 176.600 0.031 0.000 1.000 11 K CA 0.235 56.536 56.287 0.023 0.000 1.012 11 K CB 0.588 33.106 32.500 0.029 0.000 0.903 11 K HN 0.674 nan 8.250 nan 0.000 0.485 12 E N 1.526 121.741 120.200 0.026 0.000 2.086 12 E HA -0.278 4.072 4.350 -0.000 0.000 0.200 12 E C 0.898 177.523 176.600 0.042 0.000 1.012 12 E CA 1.759 58.179 56.400 0.032 0.000 0.812 12 E CB 0.053 29.765 29.700 0.021 0.000 0.743 12 E HN 0.516 nan 8.360 nan 0.000 0.453 13 D N -0.927 119.495 120.400 0.037 0.000 2.340 13 D HA -0.027 4.613 4.640 -0.000 0.000 0.220 13 D C 0.752 177.081 176.300 0.048 0.000 1.039 13 D CA 0.420 54.444 54.000 0.039 0.000 0.866 13 D CB 0.307 41.126 40.800 0.031 0.000 0.913 13 D HN -0.088 nan 8.370 nan 0.000 0.523 14 K N -0.491 119.943 120.400 0.057 0.000 2.358 14 K HA 0.153 4.473 4.320 -0.000 0.000 0.200 14 K C 1.635 178.297 176.600 0.103 0.000 1.030 14 K CA 0.007 56.338 56.287 0.074 0.000 1.097 14 K CB 0.599 33.144 32.500 0.075 0.000 0.862 14 K HN 0.055 nan 8.250 nan 0.000 0.534 15 V N 3.170 123.140 119.914 0.094 0.000 2.287 15 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 15 V C 2.247 178.429 176.094 0.146 0.000 1.053 15 V CA 2.484 64.850 62.300 0.111 0.000 1.027 15 V CB -0.538 31.364 31.823 0.132 0.000 0.646 15 V HN 0.441 nan 8.190 nan 0.000 0.447 16 D N -0.067 120.398 120.400 0.109 0.000 2.123 16 D HA -0.295 4.344 4.640 -0.000 0.000 0.196 16 D C 1.928 178.279 176.300 0.085 0.000 0.992 16 D CA 1.710 55.764 54.000 0.090 0.000 0.833 16 D CB -0.440 40.398 40.800 0.063 0.000 0.954 16 D HN 0.571 nan 8.370 nan 0.000 0.455 17 Q N -0.512 119.342 119.800 0.090 0.000 2.079 17 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 17 Q C 2.209 178.265 176.000 0.094 0.000 0.974 17 Q CA 1.024 56.870 55.803 0.071 0.000 0.840 17 Q CB -0.359 28.419 28.738 0.066 0.000 0.898 17 Q HN 0.371 nan 8.270 nan 0.000 0.430 18 F N 1.503 121.454 119.950 0.002 0.000 2.095 18 F HA -0.263 4.264 4.527 0.000 0.000 0.298 18 F C 1.827 177.655 175.800 0.047 0.000 1.104 18 F CA 1.114 59.130 58.000 0.026 0.000 1.232 18 F CB -0.044 38.899 39.000 -0.096 0.000 0.987 18 F HN -0.027 nan 8.300 nan 0.000 0.475 19 I N 1.025 121.621 120.570 0.043 0.000 2.226 19 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 19 I C 2.460 178.530 176.117 -0.079 0.000 1.100 19 I CA 1.698 62.962 61.300 -0.059 0.000 1.374 19 I CB -1.584 36.448 38.000 0.052 0.000 1.057 19 I HN 0.414 nan 8.210 nan 0.000 0.413 20 E N 0.997 121.171 120.200 -0.043 0.000 2.051 20 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 20 E C 2.333 178.874 176.600 -0.098 0.000 0.991 20 E CA 1.492 57.863 56.400 -0.047 0.000 0.799 20 E CB 0.168 29.854 29.700 -0.024 0.000 0.748 20 E HN 0.229 nan 8.360 nan 0.000 0.449 21 V N 0.406 120.232 119.914 -0.147 0.000 2.295 21 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 21 V C 2.087 177.936 176.094 -0.409 0.000 1.049 21 V CA 1.811 63.955 62.300 -0.260 0.000 1.024 21 V CB -0.587 31.079 31.823 -0.261 0.000 0.648 21 V HN 0.289 nan 8.190 nan 0.000 0.447 22 F N -0.054 119.699 119.950 -0.328 0.000 2.325 22 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 22 F C 2.543 178.280 175.800 -0.105 0.000 1.090 22 F CA 1.490 59.347 58.000 -0.238 0.000 1.392 22 F CB -0.302 38.401 39.000 -0.495 0.000 1.053 22 F HN -0.038 nan 8.300 nan 0.000 0.521 23 R N 0.620 121.118 120.500 -0.003 0.000 2.073 23 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 23 R C 2.310 178.598 176.300 -0.021 0.000 1.134 23 R CA 1.464 57.573 56.100 0.014 0.000 0.952 23 R CB -0.464 29.833 30.300 -0.005 0.000 0.850 23 R HN 0.249 nan 8.270 nan 0.000 0.433 24 A N 1.015 123.788 122.820 -0.079 0.000 1.930 24 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 24 A C 1.935 179.430 177.584 -0.149 0.000 1.175 24 A CA 1.508 53.485 52.037 -0.099 0.000 0.627 24 A CB -0.694 18.256 19.000 -0.084 0.000 0.815 24 A HN 0.424 nan 8.150 nan 0.000 0.443 25 N N -0.426 118.172 118.700 -0.169 0.000 2.084 25 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 25 N C 1.649 176.813 175.510 -0.575 0.000 1.030 25 N CA 1.969 54.910 53.050 -0.181 0.000 0.849 25 N CB -0.581 37.834 38.487 -0.121 0.000 1.012 25 N HN 0.725 nan 8.380 nan 0.000 0.423 26 H N -0.027 118.650 119.070 -0.655 0.000 2.290 26 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 26 H C 2.086 177.111 175.328 -0.505 0.000 1.087 26 H CA 2.052 57.616 56.048 -0.807 0.000 1.291 26 H CB -0.638 29.006 29.762 -0.198 0.000 1.369 26 H HN 0.182 nan 8.280 nan 0.000 0.492 27 L N 0.318 121.328 121.223 -0.356 0.000 2.013 27 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 27 L C 2.612 179.210 176.870 -0.454 0.000 1.073 27 L CA 2.328 56.961 54.840 -0.346 0.000 0.753 27 L CB -1.225 40.740 42.059 -0.156 0.000 0.890 27 L HN 0.506 nan 8.230 nan 0.000 0.432 28 G N -2.086 106.345 108.800 -0.616 0.000 2.408 28 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 28 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 28 G C 1.559 175.919 174.900 -0.901 0.000 1.150 28 G CA 0.813 45.332 45.100 -0.968 0.000 0.776 28 G HN 0.486 nan 8.290 nan 0.000 0.542 29 S N 0.851 116.107 115.700 -0.740 0.000 2.383 29 S HA -0.103 4.366 4.470 -0.000 0.000 0.227 29 S C 2.288 176.785 174.600 -0.172 0.000 1.026 29 S CA 1.162 59.244 58.200 -0.196 0.000 0.981 29 S CB -0.289 62.801 63.200 -0.183 0.000 0.818 29 S HN 0.638 nan 8.310 nan 0.000 0.472 30 I N -0.533 119.829 120.570 -0.346 0.000 3.001 30 I HA 0.061 4.231 4.170 -0.000 0.000 0.268 30 I C 1.661 177.686 176.117 -0.154 0.000 1.267 30 I CA 1.043 62.199 61.300 -0.239 0.000 1.472 30 I CB -0.224 37.574 38.000 -0.338 0.000 1.089 30 I HN 0.040 nan 8.210 nan 0.000 0.468 31 R N 1.366 121.767 120.500 -0.165 0.000 2.317 31 R HA 0.228 4.568 4.340 -0.000 0.000 0.208 31 R C -0.153 176.134 176.300 -0.022 0.000 0.914 31 R CA -0.042 56.003 56.100 -0.093 0.000 1.060 31 R CB 0.089 30.322 30.300 -0.112 0.000 1.015 31 R HN 0.534 nan 8.270 nan 0.000 0.498 32 E N 0.627 120.839 120.200 0.020 0.000 2.259 32 E HA 0.135 4.484 4.350 -0.000 0.000 0.281 32 E C 0.578 177.220 176.600 0.070 0.000 1.037 32 E CA -0.262 56.195 56.400 0.096 0.000 0.854 32 E CB 1.367 31.196 29.700 0.216 0.000 1.051 32 E HN 0.136 nan 8.360 nan 0.000 0.409 33 A N 3.692 126.548 122.820 0.060 0.000 1.986 33 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 33 A C 1.971 179.590 177.584 0.059 0.000 1.171 33 A CA 1.843 53.907 52.037 0.045 0.000 0.640 33 A CB -0.480 18.542 19.000 0.037 0.000 0.811 33 A HN 0.736 nan 8.150 nan 0.000 0.451 34 G N -1.091 107.769 108.800 0.100 0.000 2.985 34 G HA2 0.018 3.978 3.960 -0.000 0.000 0.209 34 G HA3 0.018 3.978 3.960 -0.000 0.000 0.209 34 G C 0.551 175.549 174.900 0.162 0.000 1.165 34 G CA 0.035 45.214 45.100 0.132 0.000 0.776 34 G HN 0.544 nan 8.290 nan 0.000 0.541 35 N N 0.370 119.132 118.700 0.104 0.000 2.529 35 N HA 0.286 5.026 4.740 -0.000 0.000 0.278 35 N C 0.589 176.024 175.510 -0.126 0.000 1.146 35 N CA -0.276 52.709 53.050 -0.108 0.000 0.980 35 N CB 1.427 39.874 38.487 -0.068 0.000 1.124 35 N HN 0.009 nan 8.380 nan 0.000 0.458 36 L N 1.772 122.858 121.223 -0.227 0.000 2.653 36 L HA 0.326 4.666 4.340 -0.000 0.000 0.230 36 L C 0.207 177.024 176.870 -0.088 0.000 1.055 36 L CA 0.162 54.934 54.840 -0.115 0.000 0.880 36 L CB 0.289 42.297 42.059 -0.085 0.000 1.195 36 L HN 0.425 nan 8.230 nan 0.000 0.492 37 R N -0.692 119.713 120.500 -0.158 0.000 2.651 37 R HA 0.446 4.786 4.340 -0.000 0.000 0.278 37 R C -1.700 174.601 176.300 0.003 0.000 1.010 37 R CA -0.244 55.841 56.100 -0.024 0.000 0.896 37 R CB 2.242 32.569 30.300 0.046 0.000 1.211 37 R HN -0.119 nan 8.270 nan 0.000 0.456 38 F N 2.158 122.123 119.950 0.026 0.000 3.094 38 F HA 0.374 4.901 4.527 0.000 0.000 0.385 38 F C -1.305 174.657 175.800 0.269 0.000 1.231 38 F CA -0.617 57.454 58.000 0.118 0.000 1.207 38 F CB 1.047 40.108 39.000 0.102 0.000 1.703 38 F HN 0.402 nan 8.300 nan 0.000 0.610 39 D N 3.842 124.404 120.400 0.271 0.000 2.193 39 D HA 0.450 5.090 4.640 -0.000 0.000 0.244 39 D C -0.697 175.706 176.300 0.171 0.000 1.064 39 D CA -0.126 54.022 54.000 0.248 0.000 0.845 39 D CB 2.852 43.769 40.800 0.196 0.000 1.148 39 D HN 0.099 nan 8.370 nan 0.000 0.464 40 V N 3.542 123.557 119.914 0.169 0.000 2.384 40 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 40 V C 0.175 176.368 176.094 0.165 0.000 1.020 40 V CA -0.591 61.800 62.300 0.152 0.000 0.850 40 V CB 1.110 33.024 31.823 0.153 0.000 0.987 40 V HN 0.329 nan 8.190 nan 0.000 0.436 41 L N 5.245 126.597 121.223 0.216 0.000 2.301 41 L HA 0.847 5.187 4.340 -0.000 0.000 0.264 41 L C -0.309 176.751 176.870 0.316 0.000 1.016 41 L CA -1.088 53.876 54.840 0.206 0.000 0.821 41 L CB 2.355 44.501 42.059 0.146 0.000 1.346 41 L HN 0.758 nan 8.230 nan 0.000 0.429 42 R N -1.415 119.202 120.500 0.195 0.000 2.771 42 R HA 0.415 4.755 4.340 -0.000 0.000 0.274 42 R C -1.087 175.225 176.300 0.020 0.000 0.987 42 R CA -0.809 55.317 56.100 0.044 0.000 0.908 42 R CB 1.135 31.402 30.300 -0.055 0.000 1.213 42 R HN 0.459 nan 8.270 nan 0.000 0.468 43 D N 1.083 121.464 120.400 -0.031 0.000 2.423 43 D HA -0.080 4.560 4.640 -0.000 0.000 0.238 43 D C 0.181 176.405 176.300 -0.126 0.000 1.142 43 D CA 0.345 54.357 54.000 0.020 0.000 0.884 43 D CB 1.024 41.827 40.800 0.005 0.000 1.199 43 D HN 0.808 nan 8.370 nan 0.000 0.438 44 E N 1.635 121.714 120.200 -0.202 0.000 2.118 44 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 44 E C 0.902 177.211 176.600 -0.485 0.000 0.992 44 E CA 1.326 57.487 56.400 -0.398 0.000 0.804 44 E CB 0.250 29.614 29.700 -0.560 0.000 0.741 44 E HN 0.533 nan 8.360 nan 0.000 0.458 45 H N -1.570 117.473 119.070 -0.046 0.000 2.657 45 H HA 0.238 4.794 4.556 -0.000 0.000 0.262 45 H C 0.372 175.660 175.328 -0.068 0.000 0.965 45 H CA -0.045 55.974 56.048 -0.048 0.000 1.184 45 H CB 0.514 30.255 29.762 -0.035 0.000 1.443 45 H HN 0.035 nan 8.280 nan 0.000 0.462 46 I N 4.247 124.829 120.570 0.020 0.000 2.363 46 I HA 0.061 4.231 4.170 -0.000 0.000 0.292 46 I C -1.474 174.549 176.117 -0.156 0.000 1.075 46 I CA -1.514 59.754 61.300 -0.054 0.000 1.333 46 I CB 1.460 39.420 38.000 -0.067 0.000 1.415 46 I HN -0.092 nan 8.210 nan 0.000 0.502 47 P HA -0.125 nan 4.420 nan 0.000 0.220 47 P C 1.077 178.215 177.300 -0.270 0.000 1.148 47 P CA 1.152 64.161 63.100 -0.153 0.000 0.803 47 P CB 0.092 31.757 31.700 -0.058 0.000 0.782 48 T N -4.908 109.497 114.554 -0.248 0.000 3.134 48 T HA 0.209 4.559 4.350 -0.000 0.000 0.260 48 T C 0.539 175.011 174.700 -0.379 0.000 1.027 48 T CA -0.445 61.530 62.100 -0.210 0.000 0.913 48 T CB -0.123 68.710 68.868 -0.058 0.000 1.046 48 T HN -0.069 nan 8.240 nan 0.000 0.553 49 R N 0.656 120.800 120.500 -0.593 0.000 2.255 49 R HA 0.614 4.953 4.340 -0.000 0.000 0.326 49 R C -1.514 174.250 176.300 -0.894 0.000 0.986 49 R CA -0.712 55.049 56.100 -0.566 0.000 0.847 49 R CB 0.417 30.502 30.300 -0.358 0.000 1.111 49 R HN 0.187 nan 8.270 nan 0.000 0.452 50 F N 3.124 122.764 119.950 -0.517 0.000 2.575 50 F HA 0.514 5.041 4.527 0.000 0.000 0.330 50 F C -0.719 174.736 175.800 -0.575 0.000 1.056 50 F CA -0.726 57.030 58.000 -0.406 0.000 0.964 50 F CB 1.356 40.117 39.000 -0.399 0.000 1.258 50 F HN 0.349 nan 8.300 nan 0.000 0.484 51 Y N 1.661 122.045 120.300 0.141 0.000 2.524 51 Y HA 0.639 5.189 4.550 -0.000 0.000 0.347 51 Y C -0.793 175.143 175.900 0.060 0.000 1.005 51 Y CA -1.294 56.855 58.100 0.081 0.000 1.025 51 Y CB 1.743 40.236 38.460 0.055 0.000 1.275 51 Y HN 0.133 nan 8.280 nan 0.000 0.460 52 I N 2.745 123.419 120.570 0.172 0.000 2.418 52 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 52 I C -1.213 174.956 176.117 0.086 0.000 1.008 52 I CA -1.178 60.138 61.300 0.027 0.000 1.104 52 I CB 1.342 39.275 38.000 -0.112 0.000 1.264 52 I HN 0.680 nan 8.210 nan 0.000 0.438 53 Y N 5.924 126.171 120.300 -0.088 0.000 2.342 53 Y HA 0.501 5.050 4.550 -0.000 0.000 0.338 53 Y C -0.363 175.450 175.900 -0.146 0.000 0.965 53 Y CA -0.152 57.913 58.100 -0.058 0.000 1.159 53 Y CB 1.089 39.524 38.460 -0.042 0.000 1.157 53 Y HN 0.587 nan 8.280 nan 0.000 0.486 54 E N 4.422 124.345 120.200 -0.462 0.000 2.293 54 E HA 0.791 5.141 4.350 -0.000 0.000 0.270 54 E C -1.518 174.806 176.600 -0.460 0.000 0.879 54 E CA -1.267 54.882 56.400 -0.418 0.000 0.756 54 E CB 2.109 31.707 29.700 -0.170 0.000 1.208 54 E HN 0.681 nan 8.360 nan 0.000 0.428 55 A N 2.411 124.905 122.820 -0.543 0.000 2.515 55 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 55 A C -1.896 175.332 177.584 -0.593 0.000 1.059 55 A CA -0.502 51.308 52.037 -0.378 0.000 0.698 55 A CB 0.921 19.736 19.000 -0.309 0.000 1.289 55 A HN 0.555 nan 8.150 nan 0.000 0.404 56 Y N -0.467 119.849 120.300 0.027 0.000 2.553 56 Y HA 0.406 4.956 4.550 -0.000 0.000 0.347 56 Y C 1.788 177.715 175.900 0.045 0.000 1.019 56 Y CA 0.067 58.184 58.100 0.029 0.000 1.032 56 Y CB 2.233 40.696 38.460 0.005 0.000 1.284 56 Y HN 0.823 nan 8.280 nan 0.000 0.466 57 T N -2.555 112.100 114.554 0.169 0.000 2.788 57 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 57 T C 0.017 174.782 174.700 0.110 0.000 1.044 57 T CA 2.046 64.210 62.100 0.105 0.000 1.139 57 T CB -0.275 68.640 68.868 0.078 0.000 0.867 57 T HN 0.742 nan 8.240 nan 0.000 0.454 58 D N -0.630 119.841 120.400 0.118 0.000 2.792 58 D HA 0.224 4.864 4.640 -0.000 0.000 0.335 58 D C 0.105 176.414 176.300 0.016 0.000 1.353 58 D CA -0.750 53.298 54.000 0.079 0.000 0.839 58 D CB 0.496 41.326 40.800 0.049 0.000 1.396 58 D HN 0.005 nan 8.370 nan 0.000 0.479 59 E N -0.097 120.089 120.200 -0.022 0.000 2.150 59 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 59 E C 1.896 178.421 176.600 -0.126 0.000 0.985 59 E CA 1.636 57.965 56.400 -0.119 0.000 0.814 59 E CB -0.389 29.268 29.700 -0.072 0.000 0.752 59 E HN 0.496 nan 8.360 nan 0.000 0.466 60 A N 1.281 124.060 122.820 -0.068 0.000 1.902 60 A HA -0.045 4.274 4.320 -0.000 0.000 0.217 60 A C 2.384 179.920 177.584 -0.080 0.000 1.181 60 A CA 1.696 53.694 52.037 -0.065 0.000 0.623 60 A CB -0.786 18.195 19.000 -0.031 0.000 0.818 60 A HN 0.301 nan 8.150 nan 0.000 0.443 61 A N -0.523 122.267 122.820 -0.050 0.000 1.930 61 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 61 A C 2.199 179.655 177.584 -0.213 0.000 1.175 61 A CA 1.626 53.649 52.037 -0.023 0.000 0.627 61 A CB -0.869 18.203 19.000 0.120 0.000 0.815 61 A HN 0.373 nan 8.150 nan 0.000 0.443 62 V N 0.012 119.708 119.914 -0.364 0.000 2.287 62 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 62 V C 3.054 178.887 176.094 -0.436 0.000 1.053 62 V CA 2.056 63.964 62.300 -0.653 0.000 1.027 62 V CB -1.324 30.106 31.823 -0.655 0.000 0.646 62 V HN 0.611 nan 8.190 nan 0.000 0.447 63 A N -0.177 122.466 122.820 -0.293 0.000 1.902 63 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 63 A C 2.205 179.661 177.584 -0.214 0.000 1.181 63 A CA 1.909 53.808 52.037 -0.229 0.000 0.623 63 A CB -0.563 18.343 19.000 -0.157 0.000 0.818 63 A HN 0.495 nan 8.150 nan 0.000 0.443 64 I N -1.121 119.351 120.570 -0.162 0.000 2.163 64 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 64 I C 2.534 178.558 176.117 -0.155 0.000 1.085 64 I CA 2.016 63.244 61.300 -0.119 0.000 1.347 64 I CB -0.546 37.425 38.000 -0.048 0.000 1.044 64 I HN 0.614 nan 8.210 nan 0.000 0.408 65 H N 1.872 120.771 119.070 -0.285 0.000 2.353 65 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 65 H C 1.869 176.911 175.328 -0.476 0.000 1.103 65 H CA 1.825 57.696 56.048 -0.295 0.000 1.293 65 H CB -0.035 29.445 29.762 -0.470 0.000 1.372 65 H HN 0.171 nan 8.280 nan 0.000 0.501 66 K N -0.452 119.510 120.400 -0.729 0.000 2.525 66 K HA -0.016 4.304 4.320 -0.000 0.000 0.192 66 K C 1.230 177.549 176.600 -0.469 0.000 1.029 66 K CA 1.078 56.736 56.287 -1.049 0.000 1.029 66 K CB 0.289 32.353 32.500 -0.727 0.000 0.814 66 K HN 0.548 nan 8.250 nan 0.000 0.503 67 T N -2.150 112.209 114.554 -0.324 0.000 3.069 67 T HA 0.002 4.352 4.350 -0.000 0.000 0.252 67 T C 0.814 175.410 174.700 -0.174 0.000 1.053 67 T CA -0.429 61.565 62.100 -0.177 0.000 0.964 67 T CB -0.101 68.689 68.868 -0.130 0.000 1.005 67 T HN 0.066 nan 8.240 nan 0.000 0.532 68 T N -0.012 114.372 114.554 -0.284 0.000 2.913 68 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 68 T C -1.913 172.601 174.700 -0.310 0.000 1.008 68 T CA -1.615 60.279 62.100 -0.343 0.000 1.067 68 T CB 1.378 69.818 68.868 -0.714 0.000 0.996 68 T HN -0.191 nan 8.240 nan 0.000 0.513 69 P HA -0.183 nan 4.420 nan 0.000 0.216 69 P C 1.656 178.879 177.300 -0.127 0.000 1.150 69 P CA 1.272 64.301 63.100 -0.118 0.000 0.837 69 P CB -0.193 31.484 31.700 -0.039 0.000 0.786 70 H N -2.156 116.885 119.070 -0.048 0.000 2.387 70 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 70 H C 2.111 177.396 175.328 -0.073 0.000 1.090 70 H CA 1.180 57.185 56.048 -0.072 0.000 1.332 70 H CB -1.475 28.242 29.762 -0.074 0.000 1.386 70 H HN 0.209 nan 8.280 nan 0.000 0.516 71 Y N 2.048 122.066 120.300 -0.470 0.000 2.163 71 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 71 Y C 2.638 178.404 175.900 -0.224 0.000 1.136 71 Y CA 1.257 59.156 58.100 -0.335 0.000 1.147 71 Y CB -0.356 37.734 38.460 -0.617 0.000 0.987 71 Y HN 0.041 nan 8.280 nan 0.000 0.509 72 L N 0.432 121.542 121.223 -0.189 0.000 2.083 72 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 72 L C 2.607 179.343 176.870 -0.224 0.000 1.083 72 L CA 1.634 56.349 54.840 -0.209 0.000 0.752 72 L CB -0.739 41.276 42.059 -0.073 0.000 0.899 72 L HN 0.372 nan 8.230 nan 0.000 0.433 73 Q N -0.740 118.954 119.800 -0.177 0.000 2.124 73 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 73 Q C 2.286 178.160 176.000 -0.209 0.000 0.977 73 Q CA 2.175 57.885 55.803 -0.155 0.000 0.850 73 Q CB -1.404 27.268 28.738 -0.110 0.000 0.901 73 Q HN 0.437 nan 8.270 nan 0.000 0.429 74 C N -0.404 118.720 119.300 -0.294 0.000 2.453 74 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 74 C C 2.549 177.351 174.990 -0.314 0.000 1.262 74 C CA 0.786 59.585 59.018 -0.365 0.000 1.718 74 C CB -0.946 26.510 27.740 -0.474 0.000 2.031 74 C HN 0.527 nan 8.230 nan 0.000 0.480 75 V N 0.920 120.583 119.914 -0.418 0.000 2.255 75 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 75 V C 2.393 178.382 176.094 -0.174 0.000 1.051 75 V CA 2.616 64.720 62.300 -0.326 0.000 1.018 75 V CB -0.832 30.725 31.823 -0.444 0.000 0.641 75 V HN 0.613 nan 8.190 nan 0.000 0.445 76 E N -0.375 119.729 120.200 -0.160 0.000 2.033 76 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 76 E C 2.244 178.801 176.600 -0.072 0.000 1.011 76 E CA 1.765 58.108 56.400 -0.096 0.000 0.815 76 E CB -0.207 29.441 29.700 -0.086 0.000 0.755 76 E HN 0.651 nan 8.360 nan 0.000 0.451 77 Q N -0.119 119.631 119.800 -0.084 0.000 2.472 77 Q HA -0.046 4.294 4.340 -0.000 0.000 0.208 77 Q C 1.918 177.909 176.000 -0.017 0.000 0.958 77 Q CA 0.111 55.883 55.803 -0.052 0.000 0.932 77 Q CB 0.178 28.876 28.738 -0.067 0.000 1.007 77 Q HN 0.184 nan 8.270 nan 0.000 0.508 78 L N 0.184 121.396 121.223 -0.017 0.000 2.131 78 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 78 L C 2.114 179.022 176.870 0.064 0.000 1.087 78 L CA 1.311 56.180 54.840 0.048 0.000 0.767 78 L CB -0.433 41.660 42.059 0.056 0.000 0.917 78 L HN 0.099 nan 8.230 nan 0.000 0.441 79 A N 0.478 123.318 122.820 0.033 0.000 1.865 79 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 79 A C 0.107 177.714 177.584 0.039 0.000 1.191 79 A CA 1.836 53.894 52.037 0.036 0.000 0.623 79 A CB -2.185 16.827 19.000 0.021 0.000 0.826 79 A HN 0.439 nan 8.150 nan 0.000 0.444 80 P HA -0.033 nan 4.420 nan 0.000 0.224 80 P C 0.279 177.608 177.300 0.048 0.000 1.142 80 P CA 0.720 63.840 63.100 0.033 0.000 0.778 80 P CB -0.132 31.583 31.700 0.025 0.000 0.764 84 G N 1.607 110.414 108.800 0.012 0.000 2.749 84 G HA2 0.731 4.691 3.960 -0.000 0.000 0.300 84 G HA3 0.731 4.691 3.960 -0.000 0.000 0.300 84 G C -3.025 171.887 174.900 0.021 0.000 1.352 84 G CA -0.741 44.367 45.100 0.014 0.000 0.789 84 G HN 0.324 nan 8.290 nan 0.000 0.509 85 P HA 0.352 nan 4.420 nan 0.000 0.276 85 P C -0.185 177.135 177.300 0.034 0.000 1.244 85 P CA -0.591 62.528 63.100 0.032 0.000 0.801 85 P CB 1.149 32.867 31.700 0.029 0.000 1.006 86 R N 1.169 121.699 120.500 0.050 0.000 2.679 86 R HA 0.287 4.627 4.340 -0.000 0.000 0.269 86 R C -0.492 175.838 176.300 0.050 0.000 1.076 86 R CA -0.301 55.832 56.100 0.055 0.000 1.160 86 R CB 0.302 30.657 30.300 0.091 0.000 1.054 86 R HN 0.260 nan 8.270 nan 0.000 0.507 87 K N 1.982 122.411 120.400 0.049 0.000 2.292 87 K HA 0.278 4.598 4.320 -0.000 0.000 0.257 87 K C -0.871 175.773 176.600 0.073 0.000 0.940 87 K CA -0.731 55.588 56.287 0.053 0.000 0.811 87 K CB 2.037 34.568 32.500 0.051 0.000 1.120 87 K HN 0.643 nan 8.250 nan 0.000 0.428 88 K N 1.335 121.771 120.400 0.060 0.000 2.324 88 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 88 K C -1.088 175.515 176.600 0.005 0.000 0.932 88 K CA -0.312 56.011 56.287 0.061 0.000 0.799 88 K CB 1.404 33.947 32.500 0.072 0.000 1.154 88 K HN 0.466 nan 8.250 nan 0.000 0.425 89 T N 2.713 117.253 114.554 -0.024 0.000 2.807 89 T HA 0.334 4.684 4.350 -0.000 0.000 0.279 89 T C -0.782 173.729 174.700 -0.315 0.000 0.993 89 T CA -0.645 61.326 62.100 -0.214 0.000 0.970 89 T CB 1.461 70.152 68.868 -0.294 0.000 0.950 89 T HN 0.306 nan 8.240 nan 0.000 0.441 90 V N 3.920 123.606 119.914 -0.381 0.000 2.532 90 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 90 V C -0.751 175.023 176.094 -0.534 0.000 1.041 90 V CA -0.694 61.404 62.300 -0.337 0.000 0.926 90 V CB 0.856 32.560 31.823 -0.198 0.000 0.992 90 V HN 0.775 nan 8.190 nan 0.000 0.457 91 F N 2.826 122.712 119.950 -0.107 0.000 2.577 91 F HA 0.617 5.144 4.527 -0.000 0.000 0.318 91 F C 0.073 175.816 175.800 -0.096 0.000 1.065 91 F CA -0.827 57.134 58.000 -0.065 0.000 0.929 91 F CB 1.730 40.720 39.000 -0.016 0.000 1.237 91 F HN 0.226 nan 8.300 nan 0.000 0.468 92 I N 1.989 122.652 120.570 0.156 0.000 2.312 92 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 92 I C 0.592 176.758 176.117 0.081 0.000 1.031 92 I CA -0.334 61.011 61.300 0.075 0.000 1.293 92 I CB 0.639 38.675 38.000 0.060 0.000 1.403 92 I HN 0.711 nan 8.210 nan 0.000 0.484 93 G N 7.560 116.391 108.800 0.052 0.000 2.349 93 G HA2 0.536 4.496 3.960 -0.000 0.000 0.281 93 G HA3 0.536 4.496 3.960 -0.000 0.000 0.281 93 G C -0.280 174.642 174.900 0.036 0.000 1.182 93 G CA -0.358 44.767 45.100 0.042 0.000 0.899 93 G HN 0.450 nan 8.290 nan 0.000 0.455 97 G N -0.116 108.693 108.800 0.015 0.000 2.343 97 G HA2 0.374 4.334 3.960 -0.000 0.000 0.289 97 G HA3 0.374 4.334 3.960 -0.000 0.000 0.289 97 G C 0.508 175.417 174.900 0.015 0.000 1.295 97 G CA 0.521 45.632 45.100 0.018 0.000 0.869 97 G HN 0.935 nan 8.290 nan 0.000 0.522 98 S N -0.918 114.792 115.700 0.017 0.000 2.419 98 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 98 S C 2.284 176.891 174.600 0.012 0.000 1.016 98 S CA 1.959 60.168 58.200 0.014 0.000 0.974 98 S CB -0.146 63.063 63.200 0.015 0.000 0.786 98 S HN 0.987 nan 8.310 nan 0.000 0.492 99 L N 1.711 122.942 121.223 0.013 0.000 2.465 99 L HA 0.244 4.584 4.340 -0.000 0.000 0.224 99 L C 1.104 177.979 176.870 0.008 0.000 1.145 99 L CA 0.728 55.575 54.840 0.011 0.000 0.834 99 L CB -0.761 41.305 42.059 0.012 0.000 0.944 99 L HN 0.371 nan 8.230 nan 0.000 0.451 100 E N 0.000 120.205 120.200 0.008 0.000 2.725 100 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 100 E CA 0.000 56.403 56.400 0.005 0.000 0.976 100 E CB 0.000 29.703 29.700 0.006 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440