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 2mha_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNCYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAC RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.201 176.117 0.140 0.000 1.063 1 I CA 0.000 61.339 61.300 0.064 0.000 1.566 1 I CB 0.000 38.032 38.000 0.054 0.000 1.214 2 Q N 1.128 121.016 119.800 0.147 0.000 2.341 2 Q HA 0.695 5.035 4.340 0.000 0.000 0.268 2 Q C -1.333 174.789 176.000 0.204 0.000 1.013 2 Q CA -0.481 55.453 55.803 0.219 0.000 0.798 2 Q CB 2.074 30.930 28.738 0.197 0.000 1.253 2 Q HN 0.224 nan 8.270 nan 0.000 0.457 3 K N 1.187 121.744 120.400 0.261 0.000 2.172 3 K HA 0.464 4.784 4.320 0.000 0.000 0.276 3 K C -0.569 176.169 176.600 0.229 0.000 1.013 3 K CA -0.338 56.079 56.287 0.216 0.000 0.913 3 K CB 1.239 33.867 32.500 0.214 0.000 1.055 3 K HN 0.433 nan 8.250 nan 0.000 0.461 4 T N 5.288 119.940 114.554 0.163 0.000 2.744 4 T HA 0.246 4.596 4.350 0.000 0.000 0.291 4 T C -2.348 172.403 174.700 0.084 0.000 0.957 4 T CA -1.654 60.525 62.100 0.132 0.000 1.002 4 T CB 0.973 69.905 68.868 0.107 0.000 0.919 4 T HN 0.308 nan 8.240 nan 0.000 0.468 5 P HA 0.044 nan 4.420 nan 0.000 0.267 5 P C -0.504 176.825 177.300 0.048 0.000 1.201 5 P CA -0.021 63.090 63.100 0.019 0.000 0.775 5 P CB 0.401 32.009 31.700 -0.154 0.000 0.854 6 Q N 2.078 121.924 119.800 0.077 0.000 2.490 6 Q HA 0.354 4.694 4.340 0.000 0.000 0.255 6 Q C 0.018 176.074 176.000 0.094 0.000 0.997 6 Q CA -0.453 55.393 55.803 0.072 0.000 0.709 6 Q CB 1.155 29.938 28.738 0.075 0.000 1.255 6 Q HN 0.430 nan 8.270 nan 0.000 0.486 7 I N 1.002 121.617 120.570 0.076 0.000 3.327 7 I HA 0.039 4.209 4.170 0.000 0.000 0.280 7 I C 0.444 176.657 176.117 0.159 0.000 1.207 7 I CA 0.239 61.600 61.300 0.102 0.000 1.280 7 I CB 0.367 38.400 38.000 0.055 0.000 1.417 7 I HN 0.496 nan 8.210 nan 0.000 0.639 8 Q N 2.177 122.120 119.800 0.238 0.000 2.821 8 Q HA 0.308 4.648 4.340 0.000 0.000 0.217 8 Q C -1.995 174.290 176.000 0.475 0.000 0.775 8 Q CA -0.245 55.755 55.803 0.329 0.000 0.930 8 Q CB 1.694 30.644 28.738 0.354 0.000 1.511 8 Q HN 0.467 nan 8.270 nan 0.000 0.457 9 V N 4.730 124.869 119.914 0.375 0.000 2.439 9 V HA 0.680 4.800 4.120 0.000 0.000 0.282 9 V C -0.732 175.668 176.094 0.511 0.000 1.039 9 V CA -0.231 62.248 62.300 0.299 0.000 0.913 9 V CB 0.509 32.465 31.823 0.222 0.000 0.983 9 V HN 0.669 nan 8.190 nan 0.000 0.460 10 Y N 1.042 121.395 120.300 0.088 0.000 2.662 10 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 10 Y C -0.242 175.642 175.900 -0.028 0.000 1.185 10 Y CA -1.319 56.866 58.100 0.142 0.000 1.074 10 Y CB 0.355 38.879 38.460 0.106 0.000 1.330 10 Y HN 0.450 nan 8.280 nan 0.000 0.458 11 S N 1.063 116.908 115.700 0.241 0.000 2.634 11 S HA 0.358 4.828 4.470 0.000 0.000 0.261 11 S C 0.944 175.563 174.600 0.031 0.000 1.271 11 S CA -0.336 57.892 58.200 0.047 0.000 0.985 11 S CB 1.428 64.804 63.200 0.293 0.000 0.968 11 S HN 0.840 nan 8.310 nan 0.000 0.568 12 R N -0.057 120.385 120.500 -0.097 0.000 2.055 12 R HA 0.085 4.425 4.340 0.000 0.000 0.221 12 R C 0.693 176.857 176.300 -0.226 0.000 1.154 12 R CA 0.898 56.862 56.100 -0.227 0.000 0.975 12 R CB -0.153 29.882 30.300 -0.442 0.000 0.869 12 R HN 0.717 nan 8.270 nan 0.000 0.437 13 H N -0.630 118.484 119.070 0.073 0.000 3.047 13 H HA 0.403 4.959 4.556 0.000 0.000 0.253 13 H C -2.049 173.352 175.328 0.122 0.000 1.587 13 H CA -2.132 53.964 56.048 0.080 0.000 1.652 13 H CB -0.284 29.517 29.762 0.064 0.000 1.618 13 H HN 0.057 nan 8.280 nan 0.000 0.956 14 P HA 0.223 nan 4.420 nan 0.000 0.282 14 P C -2.495 174.932 177.300 0.210 0.000 1.259 14 P CA -1.380 61.846 63.100 0.210 0.000 0.826 14 P CB 0.200 31.981 31.700 0.135 0.000 1.064 15 P HA 0.320 nan 4.420 nan 0.000 0.281 15 P C -0.916 176.437 177.300 0.088 0.000 1.252 15 P CA 0.129 63.338 63.100 0.182 0.000 0.778 15 P CB 0.691 32.524 31.700 0.222 0.000 0.895 16 E N 1.868 122.102 120.200 0.056 0.000 2.281 16 E HA 0.180 4.531 4.350 0.000 0.000 0.266 16 E C -0.690 175.911 176.600 0.002 0.000 0.893 16 E CA -0.679 55.735 56.400 0.024 0.000 0.798 16 E CB 1.240 30.952 29.700 0.021 0.000 1.245 16 E HN 0.390 nan 8.360 nan 0.000 0.410 17 N N 2.018 120.714 118.700 -0.006 0.000 2.429 17 N HA 0.030 4.770 4.740 0.000 0.000 0.271 17 N C 0.649 176.148 175.510 -0.018 0.000 1.272 17 N CA 1.033 54.071 53.050 -0.020 0.000 0.921 17 N CB 1.124 39.604 38.487 -0.012 0.000 1.128 17 N HN 0.910 nan 8.380 nan 0.000 0.481 18 G N 2.095 110.877 108.800 -0.029 0.000 2.699 18 G HA2 -0.206 3.754 3.960 0.000 0.000 0.198 18 G HA3 -0.206 3.754 3.960 0.000 0.000 0.198 18 G C -0.298 174.596 174.900 -0.010 0.000 1.033 18 G CA -0.528 44.563 45.100 -0.015 0.000 0.728 18 G HN 0.383 nan 8.290 nan 0.000 0.484 19 K N 2.120 122.516 120.400 -0.007 0.000 2.297 19 K HA 0.473 4.793 4.320 0.000 0.000 0.286 19 K C -2.781 173.832 176.600 0.022 0.000 1.053 19 K CA -1.934 54.359 56.287 0.010 0.000 0.940 19 K CB 1.627 34.135 32.500 0.014 0.000 1.019 19 K HN 0.171 nan 8.250 nan 0.000 0.475 20 P HA 0.160 nan 4.420 nan 0.000 0.247 20 P C -0.224 177.157 177.300 0.134 0.000 1.756 20 P CA -0.305 62.837 63.100 0.070 0.000 1.117 20 P CB 0.163 31.900 31.700 0.061 0.000 1.869 21 N N 2.004 120.824 118.700 0.200 0.000 2.327 21 N HA 0.295 5.035 4.740 0.000 0.000 0.257 21 N C -0.275 175.395 175.510 0.267 0.000 1.281 21 N CA -0.103 53.127 53.050 0.300 0.000 0.942 21 N CB 0.637 39.344 38.487 0.366 0.000 1.199 21 N HN 0.111 nan 8.380 nan 0.000 0.532 22 I N 2.431 123.035 120.570 0.056 0.000 2.410 22 I HA 0.229 4.399 4.170 0.000 0.000 0.286 22 I C -0.221 175.562 176.117 -0.557 0.000 1.009 22 I CA -0.627 60.538 61.300 -0.225 0.000 1.111 22 I CB 1.231 39.130 38.000 -0.168 0.000 1.262 22 I HN 0.345 nan 8.210 nan 0.000 0.443 23 L N 8.696 129.238 121.223 -1.136 0.000 2.276 23 L HA 0.448 4.788 4.340 0.000 0.000 0.286 23 L C -0.240 176.250 176.870 -0.634 0.000 1.061 23 L CA 0.241 54.369 54.840 -1.186 0.000 0.807 23 L CB 0.339 41.319 42.059 -1.799 0.000 1.177 23 L HN 0.467 nan 8.230 nan 0.000 0.429 24 N N 3.865 122.229 118.700 -0.560 0.000 2.404 24 N HA 0.454 5.194 4.740 0.000 0.000 0.297 24 N C -1.437 173.808 175.510 -0.440 0.000 1.163 24 N CA -0.477 52.293 53.050 -0.467 0.000 0.864 24 N CB 1.982 40.043 38.487 -0.710 0.000 1.247 24 N HN 0.657 nan 8.380 nan 0.000 0.510 25 C N 1.638 120.808 119.300 -0.216 0.000 2.563 25 C HA 0.625 5.085 4.460 0.000 0.000 0.314 25 C C -1.411 173.640 174.990 0.102 0.000 1.199 25 C CA -0.608 58.373 59.018 -0.061 0.000 1.564 25 C CB -0.112 27.627 27.740 -0.002 0.000 2.173 25 C HN 0.784 nan 8.230 nan 0.000 0.485 26 Y N 5.863 126.196 120.300 0.054 0.000 2.344 26 Y HA 0.507 5.057 4.550 0.000 0.000 0.328 26 Y C -0.368 175.644 175.900 0.187 0.000 1.067 26 Y CA -0.658 57.528 58.100 0.143 0.000 1.247 26 Y CB 1.236 39.844 38.460 0.247 0.000 1.113 26 Y HN 0.812 nan 8.280 nan 0.000 0.465 27 V N 2.422 122.338 119.914 0.003 0.000 2.546 27 V HA 0.780 4.900 4.120 0.000 0.000 0.284 27 V C -0.184 175.944 176.094 0.056 0.000 1.050 27 V CA -0.035 62.311 62.300 0.076 0.000 0.981 27 V CB 1.138 33.028 31.823 0.112 0.000 0.990 27 V HN 0.753 nan 8.190 nan 0.000 0.474 28 T N 4.199 118.827 114.554 0.124 0.000 2.893 28 T HA 0.559 4.909 4.350 0.000 0.000 0.291 28 T C -0.077 174.728 174.700 0.175 0.000 1.028 28 T CA -0.251 61.899 62.100 0.083 0.000 0.995 28 T CB 1.528 70.438 68.868 0.069 0.000 1.051 28 T HN 0.892 nan 8.240 nan 0.000 0.470 29 Q N -0.083 119.791 119.800 0.124 0.000 2.493 29 Q HA -0.147 4.193 4.340 0.000 0.000 0.260 29 Q C -0.647 175.487 176.000 0.224 0.000 0.873 29 Q CA 0.506 56.394 55.803 0.142 0.000 1.150 29 Q CB -1.684 27.128 28.738 0.122 0.000 1.393 29 Q HN 0.723 nan 8.270 nan 0.000 0.607 30 F N -1.792 118.221 119.950 0.105 0.000 2.440 30 F HA 0.815 5.342 4.527 0.000 0.000 0.328 30 F C 0.082 176.058 175.800 0.293 0.000 1.070 30 F CA -0.876 57.145 58.000 0.036 0.000 1.011 30 F CB 1.138 39.904 39.000 -0.390 0.000 1.226 30 F HN -0.030 nan 8.300 nan 0.000 0.491 31 H N 2.164 121.488 119.070 0.424 0.000 3.149 31 H HA 0.343 4.899 4.556 0.000 0.000 0.334 31 H C -3.067 172.517 175.328 0.427 0.000 1.000 31 H CA -1.465 54.823 56.048 0.401 0.000 1.415 31 H CB 2.960 32.890 29.762 0.280 0.000 1.819 31 H HN 0.495 nan 8.280 nan 0.000 0.486 32 P HA 0.266 nan 4.420 nan 0.000 0.292 32 P C -2.376 174.948 177.300 0.039 0.000 1.308 32 P CA -2.037 61.035 63.100 -0.047 0.000 0.933 32 P CB 2.182 33.853 31.700 -0.049 0.000 1.217 33 P HA -0.188 nan 4.420 nan 0.000 0.223 33 P C 0.358 177.646 177.300 -0.021 0.000 1.140 33 P CA 1.519 64.278 63.100 -0.568 0.000 0.783 33 P CB -0.344 30.654 31.700 -1.171 0.000 0.759 34 H N 0.135 119.209 119.070 0.007 0.000 2.690 34 H HA 0.359 4.915 4.556 0.000 0.000 0.314 34 H C -0.042 175.293 175.328 0.012 0.000 1.069 34 H CA -0.506 55.538 56.048 -0.008 0.000 1.436 34 H CB 0.256 29.981 29.762 -0.061 0.000 1.462 34 H HN -0.056 nan 8.280 nan 0.000 0.511 35 I N 3.904 124.608 120.570 0.223 0.000 2.468 35 I HA 0.085 4.255 4.170 0.000 0.000 0.285 35 I C -0.252 175.844 176.117 -0.035 0.000 1.039 35 I CA -0.444 60.853 61.300 -0.004 0.000 1.074 35 I CB 1.269 39.221 38.000 -0.079 0.000 1.228 35 I HN 0.508 nan 8.210 nan 0.000 0.436 36 E N 8.621 128.775 120.200 -0.075 0.000 2.001 36 E HA 0.306 4.656 4.350 0.000 0.000 0.279 36 E C -1.223 175.342 176.600 -0.059 0.000 1.045 36 E CA -0.207 56.151 56.400 -0.071 0.000 0.833 36 E CB 0.489 30.141 29.700 -0.080 0.000 1.077 36 E HN 0.539 nan 8.360 nan 0.000 0.397 37 I N 4.242 124.787 120.570 -0.043 0.000 2.378 37 I HA 0.239 4.409 4.170 0.000 0.000 0.291 37 I C -0.087 176.013 176.117 -0.029 0.000 0.992 37 I CA -0.573 60.707 61.300 -0.033 0.000 1.154 37 I CB 1.582 39.571 38.000 -0.019 0.000 1.315 37 I HN 0.325 nan 8.210 nan 0.000 0.448 38 Q N 6.953 126.739 119.800 -0.023 0.000 2.347 38 Q HA 0.596 4.936 4.340 0.000 0.000 0.271 38 Q C -1.225 174.770 176.000 -0.009 0.000 1.064 38 Q CA -0.752 55.039 55.803 -0.019 0.000 0.800 38 Q CB 3.450 32.178 28.738 -0.016 0.000 1.304 38 Q HN 0.556 nan 8.270 nan 0.000 0.438 39 M N 3.903 123.496 119.600 -0.012 0.000 2.205 39 M HA 0.483 4.963 4.480 0.000 0.000 0.344 39 M C -1.060 175.243 176.300 0.005 0.000 1.085 39 M CA -0.560 54.741 55.300 0.002 0.000 1.001 39 M CB 0.989 33.576 32.600 -0.020 0.000 1.626 39 M HN 0.430 nan 8.290 nan 0.000 0.442 40 L N 3.306 124.539 121.223 0.017 0.000 2.388 40 L HA 0.509 4.849 4.340 0.000 0.000 0.267 40 L C -0.123 176.681 176.870 -0.110 0.000 0.995 40 L CA -0.707 54.119 54.840 -0.024 0.000 0.864 40 L CB 1.198 43.258 42.059 0.002 0.000 1.216 40 L HN 0.665 nan 8.230 nan 0.000 0.430 41 K N 4.468 124.714 120.400 -0.258 0.000 2.315 41 K HA 0.108 4.428 4.320 0.000 0.000 0.291 41 K C -0.345 176.107 176.600 -0.246 0.000 1.074 41 K CA -0.326 55.653 56.287 -0.514 0.000 0.936 41 K CB 0.239 32.343 32.500 -0.660 0.000 1.049 41 K HN 0.708 nan 8.250 nan 0.000 0.471 42 N N 3.712 122.316 118.700 -0.160 0.000 2.614 42 N HA -0.211 4.529 4.740 0.000 0.000 0.276 42 N C 0.686 176.168 175.510 -0.046 0.000 1.119 42 N CA 1.201 54.213 53.050 -0.065 0.000 0.742 42 N CB -1.849 36.610 38.487 -0.047 0.000 0.900 42 N HN 0.990 nan 8.380 nan 0.000 0.549 43 G N -0.395 108.389 108.800 -0.026 0.000 2.284 43 G HA2 -0.419 3.541 3.960 0.000 0.000 0.268 43 G HA3 -0.419 3.541 3.960 0.000 0.000 0.268 43 G C 0.030 174.917 174.900 -0.021 0.000 0.980 43 G CA 1.152 46.244 45.100 -0.013 0.000 0.631 43 G HN 0.672 nan 8.290 nan 0.000 0.548 44 K N 0.841 121.217 120.400 -0.040 0.000 2.459 44 K HA 0.326 4.646 4.320 0.000 0.000 0.218 44 K C 0.383 176.957 176.600 -0.042 0.000 1.067 44 K CA -0.683 55.582 56.287 -0.036 0.000 1.045 44 K CB 1.086 33.568 32.500 -0.031 0.000 1.623 44 K HN 0.251 nan 8.250 nan 0.000 0.509 45 K N 2.879 123.260 120.400 -0.031 0.000 2.326 45 K HA -0.195 4.125 4.320 0.000 0.000 0.241 45 K C -0.119 176.465 176.600 -0.027 0.000 1.208 45 K CA 0.178 56.449 56.287 -0.026 0.000 1.219 45 K CB -0.079 32.410 32.500 -0.020 0.000 0.717 45 K HN 0.442 nan 8.250 nan 0.000 0.526 46 I N 7.932 128.485 120.570 -0.028 0.000 2.496 46 I HA 0.069 4.239 4.170 0.000 0.000 0.285 46 I C -1.527 174.581 176.117 -0.016 0.000 1.080 46 I CA -1.890 59.401 61.300 -0.015 0.000 1.404 46 I CB 1.280 39.282 38.000 0.002 0.000 1.403 46 I HN 0.552 nan 8.210 nan 0.000 0.539 47 P HA 0.011 nan 4.420 nan 0.000 0.245 47 P C -0.043 177.241 177.300 -0.026 0.000 1.199 47 P CA 0.371 63.459 63.100 -0.020 0.000 0.807 47 P CB -0.105 31.585 31.700 -0.016 0.000 1.002 48 K N 1.209 121.595 120.400 -0.023 0.000 3.225 48 K HA 0.234 4.554 4.320 0.000 0.000 0.282 48 K C 0.280 176.840 176.600 -0.066 0.000 1.060 48 K CA -0.239 56.028 56.287 -0.034 0.000 1.186 48 K CB -0.781 31.709 32.500 -0.017 0.000 1.214 48 K HN -0.002 nan 8.250 nan 0.000 0.428 49 V N -1.029 118.838 119.914 -0.079 0.000 2.407 49 V HA 0.315 4.435 4.120 0.000 0.000 0.278 49 V C -0.712 175.287 176.094 -0.159 0.000 1.037 49 V CA -0.857 61.366 62.300 -0.128 0.000 0.900 49 V CB 1.023 32.785 31.823 -0.102 0.000 0.983 49 V HN 0.217 nan 8.190 nan 0.000 0.459 50 E N 6.246 126.274 120.200 -0.287 0.000 1.996 50 E HA 0.452 4.802 4.350 0.000 0.000 0.280 50 E C 0.058 176.531 176.600 -0.212 0.000 1.092 50 E CA -0.290 55.935 56.400 -0.292 0.000 0.862 50 E CB 0.895 30.338 29.700 -0.427 0.000 1.066 50 E HN 0.902 nan 8.360 nan 0.000 0.396 51 M N 1.058 120.608 119.600 -0.083 0.000 2.252 51 M HA 0.205 4.685 4.480 0.000 0.000 0.333 51 M C 0.267 176.578 176.300 0.019 0.000 1.111 51 M CA -0.064 55.230 55.300 -0.010 0.000 1.140 51 M CB 0.604 33.212 32.600 0.014 0.000 1.538 51 M HN 0.249 nan 8.290 nan 0.000 0.448 52 S N -0.185 115.559 115.700 0.074 0.000 2.766 52 S HA 0.581 5.051 4.470 0.000 0.000 0.307 52 S C -0.623 174.018 174.600 0.068 0.000 1.121 52 S CA -1.076 57.179 58.200 0.093 0.000 0.980 52 S CB 0.951 64.241 63.200 0.149 0.000 1.159 52 S HN 0.725 nan 8.310 nan 0.000 0.546 53 D N 1.101 121.535 120.400 0.057 0.000 2.443 53 D HA 0.148 4.788 4.640 0.000 0.000 0.239 53 D C -0.354 175.948 176.300 0.004 0.000 1.136 53 D CA 0.552 54.569 54.000 0.029 0.000 0.879 53 D CB 0.309 41.122 40.800 0.022 0.000 1.195 53 D HN 0.583 nan 8.370 nan 0.000 0.443 54 M N 1.590 121.186 119.600 -0.008 0.000 2.157 54 M HA 0.222 4.702 4.480 0.000 0.000 0.354 54 M C -0.889 175.400 176.300 -0.019 0.000 1.170 54 M CA 0.008 55.291 55.300 -0.028 0.000 1.060 54 M CB 0.488 33.078 32.600 -0.016 0.000 1.615 54 M HN 0.222 nan 8.290 nan 0.000 0.460 55 S N 3.884 119.476 115.700 -0.179 0.000 2.632 55 S HA 0.742 5.212 4.470 0.000 0.000 0.289 55 S C -0.884 173.488 174.600 -0.381 0.000 1.115 55 S CA -0.886 57.158 58.200 -0.260 0.000 0.889 55 S CB 1.424 64.366 63.200 -0.429 0.000 1.116 55 S HN 0.659 nan 8.310 nan 0.000 0.486 56 F N -0.045 119.605 119.950 -0.501 0.000 2.611 56 F HA 0.938 5.465 4.527 0.000 0.000 0.374 56 F C 0.153 175.825 175.800 -0.214 0.000 1.110 56 F CA -0.858 56.782 58.000 -0.601 0.000 1.090 56 F CB 0.688 39.153 39.000 -0.893 0.000 1.388 56 F HN 0.692 nan 8.300 nan 0.000 0.501 57 S N -0.989 114.824 115.700 0.188 0.000 2.661 57 S HA 0.374 4.845 4.470 0.000 0.000 0.285 57 S C -0.035 174.541 174.600 -0.040 0.000 1.138 57 S CA -0.732 57.523 58.200 0.092 0.000 0.855 57 S CB 1.836 65.135 63.200 0.165 0.000 1.136 57 S HN 0.720 nan 8.310 nan 0.000 0.484 58 K N 1.179 121.468 120.400 -0.186 0.000 2.228 58 K HA -0.172 4.148 4.320 0.000 0.000 0.205 58 K C 1.458 177.712 176.600 -0.575 0.000 1.045 58 K CA 1.935 57.984 56.287 -0.397 0.000 0.931 58 K CB -0.688 31.623 32.500 -0.315 0.000 0.727 58 K HN 0.761 nan 8.250 nan 0.000 0.458 59 D N 0.041 120.260 120.400 -0.301 0.000 2.350 59 D HA -0.221 4.419 4.640 0.000 0.000 0.216 59 D C -0.346 175.874 176.300 -0.133 0.000 0.968 59 D CA 0.519 54.387 54.000 -0.220 0.000 0.894 59 D CB -0.131 40.632 40.800 -0.060 0.000 0.909 59 D HN 0.552 nan 8.370 nan 0.000 0.520 60 W N 0.216 121.504 121.300 -0.019 0.000 3.613 60 W HA -0.163 4.497 4.660 0.000 0.000 0.376 60 W C -0.352 176.054 176.519 -0.187 0.000 1.463 60 W CA -0.278 56.971 57.345 -0.159 0.000 0.714 60 W CB -2.327 26.977 29.460 -0.260 0.000 2.614 60 W HN -0.117 nan 8.180 nan 0.000 1.183 61 S N -0.390 115.333 115.700 0.039 0.000 2.599 61 S HA 0.842 5.312 4.470 0.000 0.000 0.287 61 S C -0.433 174.135 174.600 -0.053 0.000 1.105 61 S CA -0.748 57.509 58.200 0.094 0.000 0.899 61 S CB 1.645 64.917 63.200 0.119 0.000 1.100 61 S HN 0.064 nan 8.310 nan 0.000 0.482 62 F N 1.136 120.968 119.950 -0.196 0.000 2.525 62 F HA 0.751 5.278 4.527 0.000 0.000 0.346 62 F C -0.411 175.147 175.800 -0.403 0.000 1.072 62 F CA -0.548 57.200 58.000 -0.421 0.000 1.033 62 F CB 1.039 39.597 39.000 -0.738 0.000 1.324 62 F HN 0.644 nan 8.300 nan 0.000 0.491 63 Y N 0.031 120.194 120.300 -0.230 0.000 2.521 63 Y HA 0.664 5.214 4.550 0.000 0.000 0.326 63 Y C -1.856 173.970 175.900 -0.122 0.000 1.176 63 Y CA -1.732 56.221 58.100 -0.247 0.000 1.079 63 Y CB 0.863 39.182 38.460 -0.234 0.000 1.341 63 Y HN 0.673 nan 8.280 nan 0.000 0.456 64 I N 4.900 125.508 120.570 0.064 0.000 2.656 64 I HA 0.464 4.634 4.170 0.000 0.000 0.292 64 I C -1.824 174.363 176.117 0.116 0.000 1.144 64 I CA -1.223 60.142 61.300 0.109 0.000 1.038 64 I CB 2.192 40.276 38.000 0.140 0.000 1.244 64 I HN 0.954 nan 8.210 nan 0.000 0.420 65 L N 7.967 129.329 121.223 0.230 0.000 2.494 65 L HA 0.600 4.940 4.340 0.000 0.000 0.251 65 L C 0.026 177.070 176.870 0.291 0.000 1.119 65 L CA -0.133 54.920 54.840 0.355 0.000 1.026 65 L CB 0.498 42.799 42.059 0.404 0.000 1.370 65 L HN 0.848 nan 8.230 nan 0.000 0.426 66 A N 4.086 127.022 122.820 0.193 0.000 2.332 66 A HA 0.625 4.945 4.320 0.000 0.000 0.258 66 A C -0.277 177.393 177.584 0.143 0.000 1.087 66 A CA -0.080 52.029 52.037 0.120 0.000 0.802 66 A CB 0.373 19.380 19.000 0.011 0.000 1.042 66 A HN 0.896 nan 8.150 nan 0.000 0.489 67 H N -1.796 117.212 119.070 -0.104 0.000 2.887 67 H HA 0.765 5.321 4.556 0.000 0.000 0.290 67 H C -1.279 173.952 175.328 -0.160 0.000 1.429 67 H CA 0.020 55.959 56.048 -0.182 0.000 1.137 67 H CB 0.898 30.539 29.762 -0.202 0.000 1.824 67 H HN 0.859 nan 8.280 nan 0.000 0.520 68 T N 0.006 114.479 114.554 -0.135 0.000 2.831 68 T HA 0.289 4.639 4.350 0.000 0.000 0.333 68 T C -1.292 173.316 174.700 -0.153 0.000 1.684 68 T CA -0.619 61.394 62.100 -0.145 0.000 1.049 68 T CB 1.642 70.434 68.868 -0.126 0.000 1.518 68 T HN 0.702 nan 8.240 nan 0.000 0.491 69 E N 2.179 122.344 120.200 -0.057 0.000 2.416 69 E HA 0.682 5.032 4.350 0.000 0.000 0.254 69 E C -0.206 176.440 176.600 0.077 0.000 1.241 69 E CA -0.305 56.093 56.400 -0.004 0.000 0.969 69 E CB 0.362 30.096 29.700 0.057 0.000 0.999 69 E HN 0.527 nan 8.360 nan 0.000 0.481 70 F N -3.357 116.549 119.950 -0.073 0.000 3.032 70 F HA 0.480 5.007 4.527 0.000 0.000 0.331 70 F C -1.616 174.135 175.800 -0.082 0.000 1.125 70 F CA -1.428 56.513 58.000 -0.097 0.000 0.873 70 F CB 0.571 39.393 39.000 -0.298 0.000 1.374 70 F HN 0.250 nan 8.300 nan 0.000 0.452 71 T N 3.694 118.169 114.554 -0.132 0.000 3.135 71 T HA 0.425 4.775 4.350 0.000 0.000 0.357 71 T C -2.919 171.580 174.700 -0.335 0.000 1.112 71 T CA -0.839 61.142 62.100 -0.198 0.000 1.290 71 T CB 1.148 69.994 68.868 -0.037 0.000 1.018 71 T HN 0.566 nan 8.240 nan 0.000 0.527 72 P HA 0.222 nan 4.420 nan 0.000 0.265 72 P C -0.412 176.807 177.300 -0.134 0.000 1.187 72 P CA 0.090 62.916 63.100 -0.457 0.000 0.766 72 P CB 0.577 32.053 31.700 -0.374 0.000 0.820 73 T N -0.830 113.706 114.554 -0.030 0.000 2.887 73 T HA 0.253 4.603 4.350 0.000 0.000 0.292 73 T C 1.241 175.966 174.700 0.041 0.000 1.087 73 T CA -0.778 61.331 62.100 0.016 0.000 1.009 73 T CB 1.545 70.432 68.868 0.032 0.000 1.203 73 T HN 0.437 nan 8.240 nan 0.000 0.518 74 E N 0.577 120.790 120.200 0.022 0.000 2.150 74 E HA -0.123 4.227 4.350 0.000 0.000 0.193 74 E C 1.382 178.005 176.600 0.039 0.000 0.985 74 E CA 1.424 57.833 56.400 0.016 0.000 0.814 74 E CB -1.011 28.689 29.700 0.001 0.000 0.752 74 E HN 0.662 nan 8.360 nan 0.000 0.466 75 T N 1.898 116.480 114.554 0.048 0.000 2.614 75 T HA -0.113 4.237 4.350 0.000 0.000 0.263 75 T C 0.684 175.436 174.700 0.086 0.000 1.055 75 T CA 1.320 63.452 62.100 0.053 0.000 1.162 75 T CB -0.516 68.379 68.868 0.045 0.000 0.863 75 T HN 0.200 nan 8.240 nan 0.000 0.414 76 D N 1.902 122.384 120.400 0.137 0.000 2.406 76 D HA 0.193 4.834 4.640 0.000 0.000 0.234 76 D C -0.213 176.260 176.300 0.289 0.000 1.196 76 D CA 0.775 54.904 54.000 0.215 0.000 0.881 76 D CB 0.302 41.338 40.800 0.393 0.000 1.205 76 D HN 0.178 nan 8.370 nan 0.000 0.453 77 T N 0.938 115.638 114.554 0.244 0.000 2.971 77 T HA 0.390 4.740 4.350 0.000 0.000 0.304 77 T C -1.114 173.737 174.700 0.251 0.000 1.038 77 T CA -0.527 61.767 62.100 0.323 0.000 1.007 77 T CB 0.662 69.632 68.868 0.171 0.000 1.055 77 T HN 0.132 nan 8.240 nan 0.000 0.451 78 Y N 1.212 121.746 120.300 0.390 0.000 2.361 78 Y HA 0.724 5.275 4.550 0.000 0.000 0.337 78 Y C 0.130 176.224 175.900 0.324 0.000 0.965 78 Y CA -0.847 57.448 58.100 0.325 0.000 1.091 78 Y CB 1.938 40.590 38.460 0.319 0.000 1.182 78 Y HN 0.866 nan 8.280 nan 0.000 0.450 79 A N 1.562 124.570 122.820 0.313 0.000 2.479 79 A HA 0.831 5.151 4.320 0.000 0.000 0.296 79 A C -1.481 176.187 177.584 0.140 0.000 1.121 79 A CA -0.758 51.428 52.037 0.248 0.000 0.743 79 A CB 1.455 20.595 19.000 0.234 0.000 1.323 79 A HN 0.857 nan 8.150 nan 0.000 0.415 80 C N 0.614 119.979 119.300 0.108 0.000 2.712 80 C HA 0.940 5.400 4.460 0.000 0.000 0.308 80 C C -0.452 174.561 174.990 0.038 0.000 1.201 80 C CA -0.435 58.616 59.018 0.054 0.000 1.554 80 C CB 1.245 29.009 27.740 0.039 0.000 2.117 80 C HN 1.106 nan 8.230 nan 0.000 0.480 81 R N 3.432 123.943 120.500 0.018 0.000 2.651 81 R HA 0.840 5.180 4.340 0.000 0.000 0.278 81 R C -2.203 174.090 176.300 -0.013 0.000 1.010 81 R CA -0.425 55.679 56.100 0.008 0.000 0.896 81 R CB 2.084 32.393 30.300 0.015 0.000 1.211 81 R HN 0.616 nan 8.270 nan 0.000 0.456 82 V N 3.931 123.832 119.914 -0.022 0.000 2.577 82 V HA 0.418 4.538 4.120 0.000 0.000 0.303 82 V C -0.853 175.218 176.094 -0.039 0.000 1.042 82 V CA -0.859 61.413 62.300 -0.048 0.000 0.872 82 V CB 1.903 33.680 31.823 -0.078 0.000 0.998 82 V HN 0.566 nan 8.190 nan 0.000 0.423 83 K N 4.723 125.094 120.400 -0.048 0.000 2.449 83 K HA 0.455 4.775 4.320 0.000 0.000 0.257 83 K C -1.261 175.311 176.600 -0.047 0.000 0.989 83 K CA -0.317 55.943 56.287 -0.045 0.000 0.916 83 K CB 0.586 33.054 32.500 -0.053 0.000 1.136 83 K HN 0.944 nan 8.250 nan 0.000 0.439 84 H N 2.331 121.313 119.070 -0.146 0.000 2.895 84 H HA 0.200 4.757 4.556 0.000 0.000 0.373 84 H C -0.511 174.763 175.328 -0.091 0.000 1.174 84 H CA -0.373 55.575 56.048 -0.168 0.000 1.144 84 H CB 1.823 31.418 29.762 -0.277 0.000 1.793 84 H HN 0.444 nan 8.280 nan 0.000 0.551 85 D N 1.540 121.440 120.400 -0.834 0.000 2.392 85 D HA -0.057 4.583 4.640 0.000 0.000 0.228 85 D C 1.265 177.445 176.300 -0.200 0.000 1.003 85 D CA 0.811 54.564 54.000 -0.411 0.000 0.917 85 D CB 0.305 40.905 40.800 -0.333 0.000 0.890 85 D HN 0.311 nan 8.370 nan 0.000 0.532 86 S N -0.361 115.304 115.700 -0.058 0.000 2.456 86 S HA 0.132 4.602 4.470 0.000 0.000 0.224 86 S C 0.861 175.498 174.600 0.062 0.000 1.035 86 S CA 0.077 58.328 58.200 0.084 0.000 0.940 86 S CB 0.034 63.372 63.200 0.230 0.000 0.799 86 S HN 0.161 nan 8.310 nan 0.000 0.508 87 M N 1.064 120.700 119.600 0.061 0.000 2.367 87 M HA 0.603 5.083 4.480 0.000 0.000 0.339 87 M C 1.027 177.330 176.300 0.004 0.000 1.177 87 M CA -0.466 54.855 55.300 0.035 0.000 1.068 87 M CB 1.025 33.650 32.600 0.041 0.000 1.602 87 M HN 0.109 nan 8.290 nan 0.000 0.457 88 A N 2.106 124.928 122.820 0.003 0.000 1.909 88 A HA 0.072 4.392 4.320 0.000 0.000 0.215 88 A C 0.413 177.992 177.584 -0.009 0.000 1.392 88 A CA 0.624 52.657 52.037 -0.008 0.000 0.599 88 A CB -0.464 18.534 19.000 -0.002 0.000 1.029 88 A HN 0.839 nan 8.150 nan 0.000 0.480 89 E N 0.822 121.022 120.200 -0.001 0.000 2.390 89 E HA 0.386 4.736 4.350 0.000 0.000 0.261 89 E C -2.515 174.087 176.600 0.003 0.000 1.076 89 E CA -1.749 54.651 56.400 0.000 0.000 0.905 89 E CB -0.300 29.404 29.700 0.008 0.000 0.984 89 E HN 0.195 nan 8.360 nan 0.000 0.427 90 P HA 0.046 nan 4.420 nan 0.000 0.271 90 P C -0.995 176.311 177.300 0.010 0.000 1.220 90 P CA -0.077 63.023 63.100 0.000 0.000 0.768 90 P CB 0.516 32.213 31.700 -0.004 0.000 0.848 91 K N 2.335 122.738 120.400 0.005 0.000 2.267 91 K HA 0.335 4.655 4.320 0.000 0.000 0.282 91 K C 0.108 176.707 176.600 -0.001 0.000 1.078 91 K CA 0.123 56.412 56.287 0.004 0.000 0.903 91 K CB -0.149 32.349 32.500 -0.002 0.000 1.111 91 K HN 0.329 nan 8.250 nan 0.000 0.475 92 T N 1.313 115.874 114.554 0.011 0.000 2.918 92 T HA 0.529 4.879 4.350 0.000 0.000 0.283 92 T C -0.455 174.200 174.700 -0.075 0.000 1.001 92 T CA -0.678 61.434 62.100 0.021 0.000 1.041 92 T CB 1.110 70.039 68.868 0.102 0.000 1.028 92 T HN 0.127 nan 8.240 nan 0.000 0.511 93 V N 2.815 122.690 119.914 -0.065 0.000 2.569 93 V HA 0.377 4.497 4.120 0.000 0.000 0.301 93 V C -1.308 174.773 176.094 -0.022 0.000 1.044 93 V CA -1.187 60.991 62.300 -0.204 0.000 0.874 93 V CB 1.074 32.838 31.823 -0.098 0.000 1.002 93 V HN 0.849 nan 8.190 nan 0.000 0.424 94 Y N 1.480 121.876 120.300 0.160 0.000 2.323 94 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 94 Y C -0.343 175.721 175.900 0.273 0.000 1.092 94 Y CA -1.396 56.830 58.100 0.210 0.000 1.150 94 Y CB 0.604 39.157 38.460 0.155 0.000 1.200 94 Y HN 0.742 nan 8.280 nan 0.000 0.472 95 W N 5.451 126.921 121.300 0.283 0.000 2.388 95 W HA 0.276 4.936 4.660 0.000 0.000 0.308 95 W C -0.845 175.804 176.519 0.217 0.000 1.263 95 W CA -0.693 56.789 57.345 0.227 0.000 1.286 95 W CB 0.547 30.152 29.460 0.241 0.000 1.294 95 W HN 0.587 nan 8.180 nan 0.000 0.493 96 D N 5.682 126.028 120.400 -0.089 0.000 2.329 96 D HA 0.122 4.762 4.640 0.000 0.000 0.232 96 D C 0.656 176.681 176.300 -0.459 0.000 1.088 96 D CA -0.530 53.319 54.000 -0.251 0.000 0.835 96 D CB 0.964 41.729 40.800 -0.059 0.000 1.078 96 D HN 0.610 nan 8.370 nan 0.000 0.495 97 R N 1.441 121.515 120.500 -0.710 0.000 2.788 97 R HA 0.276 4.616 4.340 0.000 0.000 0.264 97 R C -0.532 175.651 176.300 -0.194 0.000 1.267 97 R CA -0.153 55.630 56.100 -0.528 0.000 1.213 97 R CB 0.125 30.032 30.300 -0.654 0.000 1.256 97 R HN -0.007 nan 8.270 nan 0.000 0.556 98 D N -0.009 120.305 120.400 -0.145 0.000 2.760 98 D HA 0.319 4.959 4.640 0.000 0.000 0.314 98 D C -0.459 175.818 176.300 -0.039 0.000 1.464 98 D CA 0.048 54.006 54.000 -0.069 0.000 0.797 98 D CB 0.424 41.182 40.800 -0.070 0.000 1.149 98 D HN 0.225 nan 8.370 nan 0.000 0.455 99 M N 0.000 119.586 119.600 -0.024 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.306 55.300 0.010 0.000 0.988 99 M CB 0.000 32.607 32.600 0.012 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411