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 2yx6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVAIPAEDD RGIKSNVSKH FGRSRYFVFV DIEGEDVKNV EVVEVPFXXX DATA SEQUENCE XXGDLPNFIK DHGAKIVLTY GIGRRAIEYF NSLGISVVTG VYGRISDVIK DATA SEQUENCE AFIGGKLKID YDWKEK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.344 55.300 0.074 0.000 0.988 1 M CB 0.000 32.662 32.600 0.104 0.000 1.302 2 R N 3.581 124.122 120.500 0.068 0.000 2.297 2 R HA 0.778 5.120 4.340 0.004 0.000 0.308 2 R C -1.833 174.508 176.300 0.068 0.000 1.029 2 R CA -0.344 55.804 56.100 0.079 0.000 0.929 2 R CB 1.276 31.627 30.300 0.085 0.000 1.046 2 R HN 0.495 nan 8.270 nan 0.000 0.461 3 V N 3.480 123.420 119.914 0.043 0.000 2.555 3 V HA 0.732 4.854 4.120 0.004 0.000 0.302 3 V C -0.310 175.763 176.094 -0.035 0.000 1.038 3 V CA -0.867 61.397 62.300 -0.060 0.000 0.887 3 V CB 1.616 33.306 31.823 -0.222 0.000 0.991 3 V HN 0.968 nan 8.190 nan 0.000 0.434 4 A N 5.178 127.949 122.820 -0.082 0.000 2.330 4 A HA 0.961 5.283 4.320 0.004 0.000 0.327 4 A C -0.994 176.516 177.584 -0.125 0.000 1.155 4 A CA -0.489 51.450 52.037 -0.163 0.000 0.803 4 A CB 0.877 19.816 19.000 -0.102 0.000 1.208 4 A HN 0.742 nan 8.150 nan 0.000 0.477 5 I N 3.457 123.941 120.570 -0.143 0.000 2.512 5 I HA 0.358 4.530 4.170 0.004 0.000 0.287 5 I C -2.427 173.535 176.117 -0.258 0.000 1.069 5 I CA -1.878 59.336 61.300 -0.143 0.000 1.056 5 I CB 2.793 40.690 38.000 -0.171 0.000 1.229 5 I HN 0.421 nan 8.210 nan 0.000 0.429 6 P HA 0.235 nan 4.420 nan 0.000 0.271 6 P C -0.927 176.080 177.300 -0.489 0.000 1.226 6 P CA -0.100 62.457 63.100 -0.905 0.000 0.765 6 P CB 1.244 32.585 31.700 -0.598 0.000 0.835 7 A N 3.318 125.871 122.820 -0.445 0.000 2.337 7 A HA 0.376 4.698 4.320 0.004 0.000 0.329 7 A C 1.207 178.725 177.584 -0.110 0.000 1.146 7 A CA -0.637 51.277 52.037 -0.205 0.000 0.800 7 A CB 0.821 19.736 19.000 -0.143 0.000 1.220 7 A HN 0.578 nan 8.150 nan 0.000 0.472 8 E N 0.904 121.057 120.200 -0.079 0.000 2.158 8 E HA -0.001 4.351 4.350 0.004 0.000 0.191 8 E C -0.400 176.216 176.600 0.027 0.000 0.982 8 E CA 0.723 57.107 56.400 -0.026 0.000 0.823 8 E CB 0.111 29.786 29.700 -0.042 0.000 0.766 8 E HN 0.541 nan 8.360 nan 0.000 0.468 9 D N 0.367 120.728 120.400 -0.065 0.000 2.493 9 D HA 0.036 4.678 4.640 0.004 0.000 0.239 9 D C -0.394 175.589 176.300 -0.528 0.000 1.049 9 D CA -0.482 53.407 54.000 -0.185 0.000 1.008 9 D CB 1.571 42.285 40.800 -0.143 0.000 1.398 9 D HN 0.030 nan 8.370 nan 0.000 0.513 10 D N -0.746 119.232 120.400 -0.704 0.000 2.392 10 D HA -0.086 4.556 4.640 0.004 0.000 0.228 10 D C 1.012 177.097 176.300 -0.358 0.000 1.003 10 D CA 0.477 54.016 54.000 -0.769 0.000 0.917 10 D CB -0.090 40.383 40.800 -0.543 0.000 0.890 10 D HN 0.102 nan 8.370 nan 0.000 0.532 11 R N 0.080 120.424 120.500 -0.260 0.000 2.339 11 R HA 0.159 4.501 4.340 0.004 0.000 0.199 11 R C 1.762 177.985 176.300 -0.129 0.000 1.018 11 R CA 0.386 56.394 56.100 -0.154 0.000 1.036 11 R CB -0.359 29.870 30.300 -0.117 0.000 0.899 11 R HN 0.321 nan 8.270 nan 0.000 0.473 12 G N 2.222 110.927 108.800 -0.159 0.000 2.690 12 G HA2 -0.409 3.553 3.960 0.004 0.000 0.334 12 G HA3 -0.409 3.553 3.960 0.004 0.000 0.334 12 G C 0.750 175.601 174.900 -0.081 0.000 1.250 12 G CA 0.564 45.602 45.100 -0.103 0.000 0.994 12 G HN 0.413 nan 8.290 nan 0.000 0.549 13 I N 1.264 121.801 120.570 -0.055 0.000 3.176 13 I HA 0.104 4.276 4.170 0.004 0.000 0.275 13 I C 1.935 178.022 176.117 -0.051 0.000 1.298 13 I CA 1.486 62.758 61.300 -0.048 0.000 1.445 13 I CB -0.263 37.721 38.000 -0.027 0.000 1.075 13 I HN 0.398 nan 8.210 nan 0.000 0.482 14 K N -0.302 120.064 120.400 -0.057 0.000 2.358 14 K HA 0.157 4.479 4.320 0.004 0.000 0.200 14 K C 0.837 177.399 176.600 -0.063 0.000 1.030 14 K CA -0.164 56.091 56.287 -0.053 0.000 1.097 14 K CB 0.644 33.116 32.500 -0.047 0.000 0.862 14 K HN 0.128 nan 8.250 nan 0.000 0.534 15 S N 0.718 116.371 115.700 -0.078 0.000 2.641 15 S HA 0.210 4.682 4.470 0.004 0.000 0.261 15 S C 0.048 174.602 174.600 -0.076 0.000 1.257 15 S CA -0.577 57.572 58.200 -0.084 0.000 0.983 15 S CB 0.502 63.636 63.200 -0.109 0.000 0.990 15 S HN 0.124 nan 8.310 nan 0.000 0.572 16 N N 0.189 118.844 118.700 -0.075 0.000 2.477 16 N HA 0.345 5.087 4.740 0.004 0.000 0.284 16 N C -1.028 174.430 175.510 -0.088 0.000 1.182 16 N CA -0.499 52.508 53.050 -0.072 0.000 0.949 16 N CB 1.122 39.573 38.487 -0.060 0.000 1.204 16 N HN 0.359 nan 8.380 nan 0.000 0.526 17 V N 1.173 121.038 119.914 -0.082 0.000 2.585 17 V HA 0.014 4.136 4.120 0.004 0.000 0.296 17 V C 0.659 176.700 176.094 -0.089 0.000 1.035 17 V CA -0.173 62.075 62.300 -0.087 0.000 1.084 17 V CB 0.147 31.943 31.823 -0.045 0.000 0.953 17 V HN 0.553 nan 8.190 nan 0.000 0.483 18 S N 4.997 120.635 115.700 -0.104 0.000 2.560 18 S HA 0.109 4.581 4.470 0.004 0.000 0.284 18 S C 1.226 175.814 174.600 -0.020 0.000 1.327 18 S CA -0.609 57.547 58.200 -0.074 0.000 1.055 18 S CB 0.758 63.895 63.200 -0.104 0.000 0.868 18 S HN 0.726 nan 8.310 nan 0.000 0.506 19 K N 1.410 121.798 120.400 -0.021 0.000 2.057 19 K HA -0.048 4.274 4.320 0.004 0.000 0.206 19 K C 0.115 176.724 176.600 0.014 0.000 1.050 19 K CA 1.048 57.325 56.287 -0.016 0.000 0.935 19 K CB -0.073 32.382 32.500 -0.075 0.000 0.715 19 K HN 0.644 nan 8.250 nan 0.000 0.439 20 H N -0.301 118.844 119.070 0.125 0.000 2.595 20 H HA 0.097 4.655 4.556 0.003 0.000 0.313 20 H C -0.822 174.592 175.328 0.144 0.000 1.023 20 H CA -0.845 55.298 56.048 0.159 0.000 1.218 20 H CB 0.481 30.317 29.762 0.123 0.000 1.403 20 H HN -0.035 nan 8.280 nan 0.000 0.477 21 F N 1.971 121.998 119.950 0.127 0.000 2.506 21 F HA 0.308 4.837 4.527 0.004 0.000 0.351 21 F C 1.275 177.187 175.800 0.186 0.000 1.136 21 F CA 1.689 59.772 58.000 0.137 0.000 1.298 21 F CB 0.564 39.653 39.000 0.150 0.000 1.145 21 F HN 0.811 nan 8.300 nan 0.000 0.593 22 G N 4.977 113.666 108.800 -0.186 0.000 2.604 22 G HA2 -0.275 3.688 3.960 0.004 0.000 0.205 22 G HA3 -0.275 3.688 3.960 0.004 0.000 0.205 22 G C 1.220 176.099 174.900 -0.035 0.000 1.186 22 G CA 0.120 45.248 45.100 0.047 0.000 0.753 22 G HN 0.652 nan 8.290 nan 0.000 0.526 23 R N 1.041 121.538 120.500 -0.005 0.000 2.246 23 R HA 0.385 4.728 4.340 0.004 0.000 0.199 23 R C 1.560 177.804 176.300 -0.092 0.000 0.984 23 R CA 0.728 56.805 56.100 -0.039 0.000 1.015 23 R CB 0.079 30.372 30.300 -0.012 0.000 0.930 23 R HN 0.414 nan 8.270 nan 0.000 0.475 24 S N 1.201 116.812 115.700 -0.149 0.000 2.563 24 S HA -0.015 4.457 4.470 0.004 0.000 0.294 24 S C 0.955 175.423 174.600 -0.220 0.000 1.279 24 S CA -0.057 58.002 58.200 -0.234 0.000 1.069 24 S CB 0.555 63.469 63.200 -0.477 0.000 0.828 24 S HN 0.254 nan 8.310 nan 0.000 0.497 25 R N 2.783 123.131 120.500 -0.253 0.000 2.362 25 R HA 0.157 4.499 4.340 0.004 0.000 0.227 25 R C -0.811 175.089 176.300 -0.667 0.000 0.905 25 R CA 0.307 56.140 56.100 -0.445 0.000 1.067 25 R CB 0.346 30.324 30.300 -0.537 0.000 1.078 25 R HN 0.674 nan 8.270 nan 0.000 0.516 26 Y N -0.942 119.292 120.300 -0.110 0.000 2.492 26 Y HA 0.398 4.950 4.550 0.004 0.000 0.346 26 Y C -0.637 175.122 175.900 -0.235 0.000 0.997 26 Y CA -1.089 56.981 58.100 -0.050 0.000 1.025 26 Y CB 1.513 39.927 38.460 -0.077 0.000 1.263 26 Y HN -0.238 nan 8.280 nan 0.000 0.454 27 F N 1.336 121.331 119.950 0.075 0.000 2.540 27 F HA 0.639 5.168 4.527 0.003 0.000 0.317 27 F C -0.590 175.039 175.800 -0.284 0.000 1.104 27 F CA -1.195 56.701 58.000 -0.173 0.000 0.913 27 F CB 1.754 40.575 39.000 -0.299 0.000 1.170 27 F HN 0.080 nan 8.300 nan 0.000 0.450 28 V N 4.406 124.187 119.914 -0.222 0.000 2.407 28 V HA 0.331 4.453 4.120 0.004 0.000 0.278 28 V C -0.595 175.304 176.094 -0.325 0.000 1.037 28 V CA -0.651 61.548 62.300 -0.168 0.000 0.900 28 V CB 0.821 32.578 31.823 -0.110 0.000 0.983 28 V HN 0.469 nan 8.190 nan 0.000 0.459 29 F N 4.571 124.549 119.950 0.046 0.000 2.458 29 F HA 0.730 5.258 4.527 0.002 0.000 0.336 29 F C 0.089 175.897 175.800 0.014 0.000 1.114 29 F CA -0.777 57.236 58.000 0.021 0.000 0.987 29 F CB 2.057 41.062 39.000 0.008 0.000 1.130 29 F HN 0.387 nan 8.300 nan 0.000 0.458 30 V N -0.898 119.116 119.914 0.167 0.000 2.925 30 V HA 0.645 4.767 4.120 0.004 0.000 0.311 30 V C -1.449 174.701 176.094 0.093 0.000 1.104 30 V CA -0.924 61.436 62.300 0.101 0.000 0.954 30 V CB 2.131 33.983 31.823 0.047 0.000 1.022 30 V HN 0.521 nan 8.190 nan 0.000 0.427 31 D N 3.796 124.242 120.400 0.077 0.000 2.349 31 D HA 0.623 5.265 4.640 0.004 0.000 0.232 31 D C -0.379 175.960 176.300 0.065 0.000 1.071 31 D CA 0.140 54.181 54.000 0.068 0.000 0.832 31 D CB 1.971 42.802 40.800 0.052 0.000 1.086 31 D HN 0.635 nan 8.370 nan 0.000 0.504 32 I N 2.326 122.944 120.570 0.080 0.000 2.354 32 I HA 0.176 4.348 4.170 0.004 0.000 0.292 32 I C 0.065 176.223 176.117 0.068 0.000 0.989 32 I CA -0.596 60.757 61.300 0.088 0.000 1.188 32 I CB 1.134 39.223 38.000 0.148 0.000 1.342 32 I HN 0.022 nan 8.210 nan 0.000 0.457 33 E N 5.974 126.203 120.200 0.048 0.000 2.235 33 E HA 0.478 4.830 4.350 0.004 0.000 0.252 33 E C 0.342 176.955 176.600 0.022 0.000 0.886 33 E CA -0.285 56.134 56.400 0.032 0.000 0.767 33 E CB 1.757 31.472 29.700 0.025 0.000 1.205 33 E HN 0.865 nan 8.360 nan 0.000 0.421 34 G N 4.237 113.045 108.800 0.013 0.000 2.528 34 G HA2 -0.362 3.600 3.960 0.004 0.000 0.262 34 G HA3 -0.362 3.600 3.960 0.004 0.000 0.262 34 G C 0.226 175.129 174.900 0.004 0.000 1.200 34 G CA 0.338 45.439 45.100 0.001 0.000 0.951 34 G HN 0.622 nan 8.290 nan 0.000 0.566 35 E N 0.352 120.553 120.200 0.002 0.000 2.311 35 E HA 0.426 4.779 4.350 0.004 0.000 0.198 35 E C -0.195 176.414 176.600 0.016 0.000 1.115 35 E CA 0.277 56.681 56.400 0.007 0.000 1.140 35 E CB 0.354 30.054 29.700 -0.000 0.000 1.204 35 E HN 0.381 nan 8.360 nan 0.000 0.446 36 D N 1.527 121.939 120.400 0.021 0.000 2.414 36 D HA 0.081 4.723 4.640 0.004 0.000 0.232 36 D C -1.155 175.165 176.300 0.033 0.000 1.070 36 D CA -0.831 53.183 54.000 0.023 0.000 0.839 36 D CB 1.773 42.584 40.800 0.018 0.000 1.079 36 D HN 0.099 nan 8.370 nan 0.000 0.521 37 V N 5.190 125.124 119.914 0.033 0.000 2.406 37 V HA 0.371 4.493 4.120 0.004 0.000 0.272 37 V C 0.363 176.477 176.094 0.033 0.000 1.043 37 V CA -0.003 62.321 62.300 0.039 0.000 0.915 37 V CB 1.215 33.061 31.823 0.038 0.000 0.988 37 V HN 0.459 nan 8.190 nan 0.000 0.466 38 K N 4.307 124.729 120.400 0.037 0.000 2.218 38 K HA 0.320 4.642 4.320 0.004 0.000 0.214 38 K C 0.431 177.052 176.600 0.034 0.000 1.033 38 K CA 0.735 57.041 56.287 0.031 0.000 0.949 38 K CB -0.015 32.502 32.500 0.028 0.000 0.993 38 K HN 0.670 nan 8.250 nan 0.000 0.464 39 N N 2.018 120.743 118.700 0.041 0.000 3.091 39 N HA 0.135 4.877 4.740 0.004 0.000 0.255 39 N C -0.959 174.590 175.510 0.064 0.000 1.204 39 N CA -0.088 52.989 53.050 0.045 0.000 0.990 39 N CB 1.013 39.523 38.487 0.038 0.000 1.260 39 N HN -0.164 nan 8.380 nan 0.000 0.502 40 V N 1.110 121.059 119.914 0.059 0.000 2.485 40 V HA 0.057 4.179 4.120 0.004 0.000 0.287 40 V C 0.739 176.886 176.094 0.088 0.000 1.022 40 V CA 0.174 62.516 62.300 0.069 0.000 1.067 40 V CB 0.382 32.231 31.823 0.043 0.000 0.967 40 V HN 0.443 nan 8.190 nan 0.000 0.479 41 E N 4.020 124.304 120.200 0.139 0.000 2.256 41 E HA 0.595 4.948 4.350 0.004 0.000 0.268 41 E C -1.783 174.950 176.600 0.222 0.000 0.877 41 E CA -0.591 55.912 56.400 0.171 0.000 0.757 41 E CB 2.529 32.341 29.700 0.188 0.000 1.183 41 E HN 0.483 nan 8.360 nan 0.000 0.418 42 V N 4.946 124.965 119.914 0.176 0.000 2.495 42 V HA 0.597 4.719 4.120 0.004 0.000 0.298 42 V C -1.423 174.825 176.094 0.256 0.000 1.031 42 V CA -0.329 62.083 62.300 0.186 0.000 0.871 42 V CB 1.599 33.470 31.823 0.079 0.000 0.988 42 V HN 0.484 nan 8.190 nan 0.000 0.432 43 V N 5.918 126.048 119.914 0.361 0.000 2.525 43 V HA 0.454 4.576 4.120 0.004 0.000 0.299 43 V C -0.022 176.334 176.094 0.437 0.000 1.034 43 V CA -0.682 61.859 62.300 0.402 0.000 0.863 43 V CB 1.605 33.692 31.823 0.440 0.000 0.999 43 V HN 1.015 nan 8.190 nan 0.000 0.423 44 E N 3.170 123.579 120.200 0.348 0.000 2.376 44 E HA 0.315 4.667 4.350 0.004 0.000 0.266 44 E C 0.052 176.617 176.600 -0.058 0.000 1.009 44 E CA -0.480 55.969 56.400 0.081 0.000 0.902 44 E CB 1.464 31.209 29.700 0.076 0.000 0.972 44 E HN 0.742 nan 8.360 nan 0.000 0.439 45 V N 2.784 122.509 119.914 -0.316 0.000 2.655 45 V HA 0.181 4.303 4.120 0.004 0.000 0.300 45 V C -2.038 173.794 176.094 -0.436 0.000 1.044 45 V CA -1.355 60.551 62.300 -0.658 0.000 1.095 45 V CB 0.741 32.157 31.823 -0.677 0.000 0.952 45 V HN 0.706 nan 8.190 nan 0.000 0.485 46 P HA 0.213 nan 4.420 nan 0.000 0.262 46 P C -0.061 176.601 177.300 -1.063 0.000 1.647 46 P CA -0.175 62.506 63.100 -0.699 0.000 0.865 46 P CB -1.087 30.288 31.700 -0.542 0.000 1.834 54 D N 1.013 121.278 120.400 -0.226 0.000 2.183 54 D HA 0.095 4.737 4.640 0.004 0.000 0.203 54 D C 2.563 178.794 176.300 -0.115 0.000 0.969 54 D CA 0.502 54.419 54.000 -0.139 0.000 0.842 54 D CB 0.146 40.881 40.800 -0.108 0.000 0.957 54 D HN 0.286 nan 8.370 nan 0.000 0.484 55 L N 0.534 121.675 121.223 -0.137 0.000 2.023 55 L HA -0.066 4.276 4.340 0.004 0.000 0.205 55 L C -0.502 176.373 176.870 0.009 0.000 1.073 55 L CA 1.123 55.937 54.840 -0.042 0.000 0.745 55 L CB -1.288 40.781 42.059 0.017 0.000 0.900 55 L HN 0.010 nan 8.230 nan 0.000 0.435 56 P HA -0.153 nan 4.420 nan 0.000 0.216 56 P C 0.968 178.208 177.300 -0.098 0.000 1.150 56 P CA 1.326 64.118 63.100 -0.513 0.000 0.843 56 P CB -0.102 30.972 31.700 -1.044 0.000 0.787 57 N N -1.351 117.289 118.700 -0.100 0.000 2.188 57 N HA -0.138 4.604 4.740 0.004 0.000 0.184 57 N C 1.540 177.104 175.510 0.090 0.000 1.018 57 N CA 0.852 53.911 53.050 0.016 0.000 0.858 57 N CB -1.011 37.477 38.487 0.001 0.000 0.989 57 N HN 0.172 nan 8.380 nan 0.000 0.426 58 F N 1.642 121.572 119.950 -0.034 0.000 2.171 58 F HA -0.027 4.502 4.527 0.002 0.000 0.300 58 F C 1.990 177.867 175.800 0.128 0.000 1.090 58 F CA 0.928 58.940 58.000 0.020 0.000 1.293 58 F CB -0.200 38.756 39.000 -0.074 0.000 1.013 58 F HN -0.116 nan 8.300 nan 0.000 0.486 59 I N 0.196 120.818 120.570 0.087 0.000 2.406 59 I HA -0.209 3.963 4.170 0.004 0.000 0.249 59 I C 2.576 178.764 176.117 0.119 0.000 1.122 59 I CA 0.968 62.349 61.300 0.135 0.000 1.431 59 I CB -0.568 37.637 38.000 0.342 0.000 1.087 59 I HN 0.020 nan 8.210 nan 0.000 0.424 60 K N 0.970 121.442 120.400 0.120 0.000 2.002 60 K HA -0.213 4.109 4.320 0.004 0.000 0.209 60 K C 1.516 178.102 176.600 -0.022 0.000 1.048 60 K CA 1.934 58.267 56.287 0.076 0.000 0.930 60 K CB -0.262 32.293 32.500 0.091 0.000 0.714 60 K HN 0.211 nan 8.250 nan 0.000 0.438 61 D N -0.008 120.354 120.400 -0.065 0.000 2.221 61 D HA -0.158 4.484 4.640 0.004 0.000 0.204 61 D C 1.593 177.692 176.300 -0.334 0.000 0.982 61 D CA 0.988 54.890 54.000 -0.164 0.000 0.857 61 D CB -0.300 40.410 40.800 -0.150 0.000 0.934 61 D HN 0.374 nan 8.370 nan 0.000 0.475 62 H N -0.694 118.139 119.070 -0.396 0.000 2.547 62 H HA 0.165 4.722 4.556 0.003 0.000 0.266 62 H C 1.478 176.565 175.328 -0.401 0.000 0.988 62 H CA 0.852 56.536 56.048 -0.607 0.000 1.147 62 H CB 0.482 29.491 29.762 -1.255 0.000 1.365 62 H HN 0.232 nan 8.280 nan 0.000 0.589 63 G N 0.551 109.273 108.800 -0.130 0.000 2.179 63 G HA2 -0.287 3.675 3.960 0.004 0.000 0.260 63 G HA3 -0.287 3.675 3.960 0.004 0.000 0.260 63 G C 0.550 175.461 174.900 0.020 0.000 0.977 63 G CA 0.271 45.334 45.100 -0.061 0.000 0.641 63 G HN 0.650 nan 8.290 nan 0.000 0.533 64 A N -0.589 122.285 122.820 0.090 0.000 2.425 64 A HA 0.746 5.068 4.320 0.004 0.000 0.249 64 A C 1.076 178.712 177.584 0.086 0.000 1.084 64 A CA 1.184 53.306 52.037 0.141 0.000 0.781 64 A CB 0.707 19.863 19.000 0.260 0.000 1.019 64 A HN 0.253 nan 8.150 nan 0.000 0.490 65 K N 0.528 120.962 120.400 0.056 0.000 2.370 65 K HA 0.417 4.739 4.320 0.004 0.000 0.194 65 K C -0.312 176.291 176.600 0.005 0.000 1.070 65 K CA 0.689 57.001 56.287 0.041 0.000 0.998 65 K CB 0.242 32.771 32.500 0.047 0.000 0.911 65 K HN 0.713 nan 8.250 nan 0.000 0.533 66 I N 0.776 121.324 120.570 -0.037 0.000 2.619 66 I HA 0.292 4.465 4.170 0.004 0.000 0.292 66 I C -1.143 174.860 176.117 -0.190 0.000 1.100 66 I CA -1.318 59.919 61.300 -0.105 0.000 1.043 66 I CB 2.560 40.510 38.000 -0.084 0.000 1.239 66 I HN -0.415 nan 8.210 nan 0.000 0.420 67 V N 6.472 126.220 119.914 -0.277 0.000 2.448 67 V HA 0.444 4.566 4.120 0.004 0.000 0.295 67 V C -0.181 175.739 176.094 -0.289 0.000 1.025 67 V CA -0.575 61.536 62.300 -0.316 0.000 0.859 67 V CB 1.804 33.282 31.823 -0.574 0.000 0.988 67 V HN 0.443 nan 8.190 nan 0.000 0.431 68 L N 5.621 126.691 121.223 -0.256 0.000 2.272 68 L HA 0.764 5.106 4.340 0.004 0.000 0.289 68 L C 0.368 177.138 176.870 -0.167 0.000 1.032 68 L CA -0.059 54.640 54.840 -0.235 0.000 0.810 68 L CB 1.479 43.368 42.059 -0.283 0.000 1.205 68 L HN 0.859 nan 8.230 nan 0.000 0.422 69 T N -1.962 112.482 114.554 -0.184 0.000 2.841 69 T HA 0.328 4.681 4.350 0.004 0.000 0.296 69 T C 0.133 174.705 174.700 -0.213 0.000 1.166 69 T CA -0.557 61.457 62.100 -0.144 0.000 1.007 69 T CB 1.819 70.587 68.868 -0.167 0.000 1.253 69 T HN 0.437 nan 8.240 nan 0.000 0.511 70 Y N 1.720 121.848 120.300 -0.287 0.000 2.254 70 Y HA 0.560 5.112 4.550 0.004 0.000 0.274 70 Y C 1.184 176.633 175.900 -0.753 0.000 1.093 70 Y CA 1.035 58.913 58.100 -0.371 0.000 1.105 70 Y CB -0.335 38.023 38.460 -0.169 0.000 1.041 70 Y HN 0.979 nan 8.280 nan 0.000 0.489 71 G N 0.802 109.350 108.800 -0.419 0.000 2.420 71 G HA2 0.557 4.519 3.960 0.004 0.000 0.331 71 G HA3 0.557 4.519 3.960 0.004 0.000 0.331 71 G C -1.896 172.892 174.900 -0.188 0.000 1.168 71 G CA -0.492 44.297 45.100 -0.519 0.000 0.936 71 G HN 0.410 nan 8.290 nan 0.000 0.479 72 I N 0.545 121.048 120.570 -0.111 0.000 2.785 72 I HA 0.584 4.756 4.170 0.004 0.000 0.293 72 I C 0.276 176.509 176.117 0.194 0.000 1.446 72 I CA -0.783 60.555 61.300 0.063 0.000 1.028 72 I CB 1.831 39.748 38.000 -0.139 0.000 1.349 72 I HN 0.780 nan 8.210 nan 0.000 0.438 73 G N 4.544 113.470 108.800 0.209 0.000 2.539 73 G HA2 0.220 4.182 3.960 0.004 0.000 0.258 73 G HA3 0.220 4.182 3.960 0.004 0.000 0.258 73 G C 0.529 175.525 174.900 0.160 0.000 1.202 73 G CA -0.336 44.884 45.100 0.200 0.000 0.851 73 G HN 0.924 nan 8.290 nan 0.000 0.556 74 R N 0.500 121.088 120.500 0.147 0.000 2.112 74 R HA -0.168 4.174 4.340 0.004 0.000 0.242 74 R C 2.550 178.914 176.300 0.107 0.000 1.137 74 R CA 1.890 58.061 56.100 0.118 0.000 0.944 74 R CB -0.204 30.152 30.300 0.093 0.000 0.857 74 R HN 0.628 nan 8.270 nan 0.000 0.435 75 R N -0.446 120.117 120.500 0.106 0.000 2.120 75 R HA -0.071 4.271 4.340 0.004 0.000 0.234 75 R C 2.312 178.691 176.300 0.133 0.000 1.123 75 R CA 1.292 57.457 56.100 0.108 0.000 0.975 75 R CB -0.248 30.114 30.300 0.104 0.000 0.866 75 R HN 0.323 nan 8.270 nan 0.000 0.446 76 A N 0.944 123.838 122.820 0.123 0.000 1.929 76 A HA -0.085 4.237 4.320 0.004 0.000 0.216 76 A C 2.092 179.763 177.584 0.144 0.000 1.176 76 A CA 0.954 53.043 52.037 0.086 0.000 0.628 76 A CB -0.338 18.711 19.000 0.081 0.000 0.816 76 A HN 0.163 nan 8.150 nan 0.000 0.444 77 I N -0.253 120.408 120.570 0.151 0.000 2.226 77 I HA -0.275 3.897 4.170 0.004 0.000 0.245 77 I C 2.404 178.632 176.117 0.187 0.000 1.100 77 I CA 1.677 63.083 61.300 0.177 0.000 1.374 77 I CB -0.328 37.736 38.000 0.106 0.000 1.057 77 I HN 0.419 nan 8.210 nan 0.000 0.413 78 E N -0.496 119.784 120.200 0.132 0.000 2.204 78 E HA -0.233 4.119 4.350 0.004 0.000 0.194 78 E C 1.919 178.562 176.600 0.072 0.000 0.989 78 E CA 0.905 57.357 56.400 0.087 0.000 0.824 78 E CB -0.068 29.663 29.700 0.051 0.000 0.756 78 E HN 0.463 nan 8.360 nan 0.000 0.477 79 Y N 0.149 120.441 120.300 -0.014 0.000 2.163 79 Y HA -0.205 4.347 4.550 0.004 0.000 0.288 79 Y C 1.784 177.636 175.900 -0.080 0.000 1.136 79 Y CA 1.275 59.321 58.100 -0.090 0.000 1.147 79 Y CB -0.255 38.080 38.460 -0.209 0.000 0.987 79 Y HN -0.047 nan 8.280 nan 0.000 0.509 80 F N 0.668 120.765 119.950 0.246 0.000 2.126 80 F HA -0.285 4.244 4.527 0.003 0.000 0.299 80 F C 2.235 178.084 175.800 0.081 0.000 1.096 80 F CA 1.804 59.885 58.000 0.135 0.000 1.255 80 F CB -0.904 38.110 39.000 0.024 0.000 0.997 80 F HN 0.114 nan 8.300 nan 0.000 0.479 81 N N -0.095 118.749 118.700 0.241 0.000 2.188 81 N HA -0.136 4.606 4.740 0.004 0.000 0.184 81 N C 1.976 177.532 175.510 0.078 0.000 1.018 81 N CA 1.571 54.701 53.050 0.133 0.000 0.858 81 N CB -0.747 37.793 38.487 0.089 0.000 0.989 81 N HN 0.260 nan 8.380 nan 0.000 0.426 82 S N 0.399 116.116 115.700 0.028 0.000 2.442 82 S HA -0.003 4.469 4.470 0.004 0.000 0.236 82 S C 1.727 176.328 174.600 0.002 0.000 1.007 82 S CA 0.586 58.766 58.200 -0.032 0.000 0.965 82 S CB -0.330 62.780 63.200 -0.150 0.000 0.773 82 S HN 0.266 nan 8.310 nan 0.000 0.504 83 L N 1.007 122.272 121.223 0.070 0.000 2.611 83 L HA 0.343 4.685 4.340 0.004 0.000 0.229 83 L C 1.597 178.529 176.870 0.104 0.000 1.137 83 L CA 0.239 55.140 54.840 0.101 0.000 0.901 83 L CB -0.699 41.466 42.059 0.177 0.000 1.098 83 L HN 0.530 nan 8.230 nan 0.000 0.456 84 G N 1.302 110.157 108.800 0.092 0.000 2.147 84 G HA2 -0.279 3.683 3.960 0.004 0.000 0.244 84 G HA3 -0.279 3.683 3.960 0.004 0.000 0.244 84 G C 0.014 174.969 174.900 0.093 0.000 1.005 84 G CA -0.122 45.024 45.100 0.077 0.000 0.713 84 G HN 0.321 nan 8.290 nan 0.000 0.515 85 I N 1.216 121.869 120.570 0.138 0.000 2.354 85 I HA 0.487 4.659 4.170 0.004 0.000 0.292 85 I C 0.608 176.766 176.117 0.070 0.000 0.989 85 I CA -0.578 60.794 61.300 0.120 0.000 1.188 85 I CB 1.875 40.015 38.000 0.232 0.000 1.342 85 I HN 0.138 nan 8.210 nan 0.000 0.457 86 S N 5.208 120.912 115.700 0.005 0.000 2.585 86 S HA 0.669 5.141 4.470 0.004 0.000 0.277 86 S C -0.619 173.919 174.600 -0.104 0.000 1.241 86 S CA -0.465 57.727 58.200 -0.013 0.000 1.041 86 S CB 1.057 64.265 63.200 0.014 0.000 0.987 86 S HN 0.331 nan 8.310 nan 0.000 0.512 87 V N 4.672 124.523 119.914 -0.105 0.000 2.588 87 V HA 0.508 4.630 4.120 0.004 0.000 0.304 87 V C -0.620 175.398 176.094 -0.126 0.000 1.042 87 V CA -0.713 61.471 62.300 -0.193 0.000 0.877 87 V CB 1.878 33.567 31.823 -0.224 0.000 0.996 87 V HN 0.741 nan 8.190 nan 0.000 0.425 88 V N 3.910 123.731 119.914 -0.155 0.000 2.483 88 V HA 0.689 4.811 4.120 0.004 0.000 0.295 88 V C 0.367 176.336 176.094 -0.209 0.000 1.035 88 V CA -0.319 61.911 62.300 -0.116 0.000 0.896 88 V CB 2.111 33.891 31.823 -0.070 0.000 0.986 88 V HN 1.048 nan 8.190 nan 0.000 0.447 89 T N 0.072 114.487 114.554 -0.232 0.000 2.932 89 T HA 0.703 5.055 4.350 0.004 0.000 0.289 89 T C 0.805 175.147 174.700 -0.597 0.000 1.039 89 T CA 0.027 61.790 62.100 -0.562 0.000 1.024 89 T CB 1.710 70.229 68.868 -0.582 0.000 1.090 89 T HN 1.750 nan 8.240 nan 0.000 0.496 90 G N 0.179 108.348 108.800 -1.051 0.000 2.157 90 G HA2 -0.212 3.750 3.960 0.004 0.000 0.248 90 G HA3 -0.212 3.750 3.960 0.004 0.000 0.248 90 G C 0.026 174.871 174.900 -0.092 0.000 0.979 90 G CA -0.088 44.646 45.100 -0.610 0.000 0.650 90 G HN 1.102 nan 8.290 nan 0.000 0.529 91 V N 1.310 121.172 119.914 -0.087 0.000 2.614 91 V HA 0.617 4.739 4.120 0.004 0.000 0.291 91 V C 0.331 176.573 176.094 0.246 0.000 1.049 91 V CA 0.360 62.672 62.300 0.020 0.000 1.038 91 V CB 0.398 32.168 31.823 -0.089 0.000 0.980 91 V HN 0.689 nan 8.190 nan 0.000 0.481 92 Y N 1.823 122.160 120.300 0.062 0.000 2.644 92 Y HA 0.938 5.490 4.550 0.004 0.000 0.338 92 Y C 0.187 176.058 175.900 -0.048 0.000 1.119 92 Y CA -0.568 57.530 58.100 -0.002 0.000 1.060 92 Y CB 1.317 39.758 38.460 -0.032 0.000 1.294 92 Y HN 1.157 nan 8.280 nan 0.000 0.472 93 G N 1.108 109.947 108.800 0.065 0.000 2.587 93 G HA2 -0.157 3.805 3.960 0.004 0.000 0.212 93 G HA3 -0.157 3.805 3.960 0.004 0.000 0.212 93 G C -1.106 173.759 174.900 -0.059 0.000 1.327 93 G CA -0.445 44.654 45.100 -0.002 0.000 0.898 93 G HN 1.055 nan 8.290 nan 0.000 0.551 94 R N -0.238 120.225 120.500 -0.061 0.000 2.489 94 R HA 0.483 4.825 4.340 0.004 0.000 0.287 94 R C 1.690 177.945 176.300 -0.074 0.000 1.053 94 R CA 0.166 56.230 56.100 -0.061 0.000 1.036 94 R CB 0.085 30.356 30.300 -0.048 0.000 0.966 94 R HN 0.449 nan 8.270 nan 0.000 0.432 95 I N 2.505 123.031 120.570 -0.074 0.000 2.439 95 I HA -0.268 3.904 4.170 0.004 0.000 0.251 95 I C 2.097 178.176 176.117 -0.064 0.000 1.139 95 I CA 1.403 62.654 61.300 -0.081 0.000 1.438 95 I CB -0.165 37.780 38.000 -0.091 0.000 1.085 95 I HN 0.851 nan 8.210 nan 0.000 0.427 96 S N 0.645 116.315 115.700 -0.051 0.000 2.359 96 S HA -0.232 4.241 4.470 0.004 0.000 0.224 96 S C 1.640 176.221 174.600 -0.031 0.000 1.035 96 S CA 1.609 59.788 58.200 -0.034 0.000 1.018 96 S CB -0.494 62.689 63.200 -0.029 0.000 0.876 96 S HN 0.349 nan 8.310 nan 0.000 0.448 97 D N 1.471 121.845 120.400 -0.043 0.000 2.117 97 D HA -0.004 4.638 4.640 0.004 0.000 0.198 97 D C 2.182 178.451 176.300 -0.052 0.000 0.982 97 D CA 1.066 55.038 54.000 -0.046 0.000 0.828 97 D CB -0.785 39.979 40.800 -0.061 0.000 0.967 97 D HN 0.330 nan 8.370 nan 0.000 0.464 98 V N 1.075 120.945 119.914 -0.073 0.000 2.332 98 V HA -0.234 3.888 4.120 0.004 0.000 0.248 98 V C 2.447 178.536 176.094 -0.008 0.000 1.055 98 V CA 1.227 63.485 62.300 -0.071 0.000 1.038 98 V CB -0.385 31.375 31.823 -0.105 0.000 0.651 98 V HN 0.197 nan 8.190 nan 0.000 0.450 99 I N -0.671 119.893 120.570 -0.010 0.000 2.252 99 I HA -0.240 3.932 4.170 0.004 0.000 0.245 99 I C 2.530 178.699 176.117 0.087 0.000 1.102 99 I CA 1.540 62.864 61.300 0.040 0.000 1.385 99 I CB -0.396 37.611 38.000 0.010 0.000 1.064 99 I HN 0.243 nan 8.210 nan 0.000 0.414 100 K N 0.845 121.269 120.400 0.040 0.000 2.032 100 K HA -0.193 4.129 4.320 0.004 0.000 0.209 100 K C 2.267 178.887 176.600 0.033 0.000 1.048 100 K CA 1.671 57.976 56.287 0.031 0.000 0.927 100 K CB -0.316 32.188 32.500 0.007 0.000 0.712 100 K HN 0.329 nan 8.250 nan 0.000 0.441 101 A N 0.939 123.777 122.820 0.030 0.000 1.902 101 A HA -0.183 4.140 4.320 0.004 0.000 0.217 101 A C 1.997 179.616 177.584 0.058 0.000 1.181 101 A CA 1.207 53.257 52.037 0.022 0.000 0.623 101 A CB -0.678 18.316 19.000 -0.010 0.000 0.818 101 A HN 0.355 nan 8.150 nan 0.000 0.443 102 F N 0.668 120.590 119.950 -0.047 0.000 2.075 102 F HA -0.164 4.366 4.527 0.004 0.000 0.297 102 F C 1.987 177.772 175.800 -0.025 0.000 1.113 102 F CA 1.691 59.668 58.000 -0.038 0.000 1.218 102 F CB -0.328 38.648 39.000 -0.041 0.000 0.984 102 F HN 0.178 nan 8.300 nan 0.000 0.472 103 I N 0.036 120.612 120.570 0.010 0.000 2.264 103 I HA -0.252 3.920 4.170 0.004 0.000 0.248 103 I C 2.190 178.233 176.117 -0.123 0.000 1.111 103 I CA 1.576 62.828 61.300 -0.080 0.000 1.382 103 I CB -1.043 36.979 38.000 0.036 0.000 1.060 103 I HN 0.324 nan 8.210 nan 0.000 0.418 104 G N -0.433 108.317 108.800 -0.083 0.000 3.314 104 G HA2 0.254 4.216 3.960 0.004 0.000 0.238 104 G HA3 0.254 4.216 3.960 0.004 0.000 0.238 104 G C 1.282 176.126 174.900 -0.092 0.000 1.184 104 G CA 0.322 45.380 45.100 -0.071 0.000 0.806 104 G HN 0.534 nan 8.290 nan 0.000 0.536 105 G N 0.190 108.893 108.800 -0.162 0.000 2.244 105 G HA2 -0.327 3.635 3.960 0.004 0.000 0.274 105 G HA3 -0.327 3.635 3.960 0.004 0.000 0.274 105 G C 0.434 175.286 174.900 -0.080 0.000 1.002 105 G CA 0.892 45.897 45.100 -0.159 0.000 0.740 105 G HN 0.624 nan 8.290 nan 0.000 0.516 106 K N 0.195 120.567 120.400 -0.048 0.000 2.624 106 K HA 0.541 4.863 4.320 0.004 0.000 0.200 106 K C 0.337 176.937 176.600 -0.001 0.000 1.036 106 K CA -0.708 55.571 56.287 -0.012 0.000 1.029 106 K CB 0.136 32.630 32.500 -0.009 0.000 1.317 106 K HN 0.216 nan 8.250 nan 0.000 0.555 107 L N 3.066 124.297 121.223 0.013 0.000 2.395 107 L HA 0.292 4.634 4.340 0.004 0.000 0.269 107 L C 0.348 177.200 176.870 -0.031 0.000 1.133 107 L CA -0.529 54.310 54.840 -0.001 0.000 0.812 107 L CB 0.847 42.923 42.059 0.028 0.000 1.125 107 L HN 0.219 nan 8.230 nan 0.000 0.452 108 K N 5.033 125.374 120.400 -0.098 0.000 2.250 108 K HA 0.464 4.786 4.320 0.004 0.000 0.280 108 K C -0.693 175.817 176.600 -0.151 0.000 1.098 108 K CA -0.056 56.158 56.287 -0.122 0.000 0.916 108 K CB 0.910 33.271 32.500 -0.232 0.000 1.209 108 K HN 0.433 nan 8.250 nan 0.000 0.461 109 I N 1.300 121.808 120.570 -0.104 0.000 2.530 109 I HA 0.080 4.253 4.170 0.004 0.000 0.297 109 I C 0.088 176.097 176.117 -0.180 0.000 1.011 109 I CA -0.722 60.473 61.300 -0.175 0.000 1.107 109 I CB 1.832 39.585 38.000 -0.410 0.000 1.285 109 I HN 0.348 nan 8.210 nan 0.000 0.436 110 D N 4.897 125.341 120.400 0.074 0.000 2.411 110 D HA 0.123 4.765 4.640 0.004 0.000 0.225 110 D C 0.454 176.779 176.300 0.042 0.000 1.156 110 D CA 0.049 54.091 54.000 0.069 0.000 0.874 110 D CB 0.480 41.397 40.800 0.195 0.000 1.034 110 D HN 0.346 nan 8.370 nan 0.000 0.502 111 Y N 1.422 121.829 120.300 0.178 0.000 2.497 111 Y HA -0.082 4.470 4.550 0.004 0.000 0.292 111 Y C 1.723 177.621 175.900 -0.003 0.000 1.137 111 Y CA 0.443 58.619 58.100 0.125 0.000 1.285 111 Y CB 0.315 38.818 38.460 0.071 0.000 0.991 111 Y HN 0.334 nan 8.280 nan 0.000 0.556 112 D N -0.210 120.259 120.400 0.115 0.000 2.358 112 D HA -0.058 4.584 4.640 0.004 0.000 0.224 112 D C 1.567 177.806 176.300 -0.101 0.000 1.123 112 D CA -0.140 53.843 54.000 -0.027 0.000 0.833 112 D CB -0.365 40.449 40.800 0.024 0.000 0.946 112 D HN 0.459 nan 8.370 nan 0.000 0.505 113 W N 1.214 122.431 121.300 -0.138 0.000 2.350 113 W HA -0.206 4.457 4.660 0.005 0.000 0.289 113 W C 1.277 177.673 176.519 -0.204 0.000 1.215 113 W CA 1.097 58.251 57.345 -0.319 0.000 1.236 113 W CB -0.541 28.422 29.460 -0.829 0.000 1.130 113 W HN 0.117 nan 8.180 nan 0.000 0.541 114 K N 2.193 122.006 120.400 -0.978 0.000 2.186 114 K HA -0.102 4.220 4.320 0.004 0.000 0.202 114 K C 0.905 177.365 176.600 -0.234 0.000 1.052 114 K CA 0.942 56.807 56.287 -0.702 0.000 0.965 114 K CB -0.735 31.069 32.500 -1.160 0.000 0.746 114 K HN 0.217 nan 8.250 nan 0.000 0.457 115 E N 2.408 122.486 120.200 -0.202 0.000 2.271 115 E HA 0.069 4.421 4.350 0.004 0.000 0.255 115 E C -0.667 175.941 176.600 0.013 0.000 1.177 115 E CA -0.197 56.159 56.400 -0.073 0.000 0.946 115 E CB 0.273 29.932 29.700 -0.069 0.000 1.009 115 E HN 0.294 nan 8.360 nan 0.000 0.451 116 K N 0.000 120.434 120.400 0.056 0.000 2.780 116 K HA 0.000 4.322 4.320 0.004 0.000 0.191 116 K CA 0.000 56.361 56.287 0.123 0.000 0.838 116 K CB 0.000 32.593 32.500 0.154 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543