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 1m5p_1_C DATA FIRST_RESID 6 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDSDIIA KM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.798 174.700 0.164 0.000 1.109 6 T CA 0.000 62.175 62.100 0.125 0.000 1.349 6 T CB 0.000 68.951 68.868 0.139 0.000 0.612 7 R N 2.526 123.064 120.500 0.064 0.000 2.401 7 R HA 0.349 4.689 4.340 -0.000 0.000 0.299 7 R C -2.006 174.104 176.300 -0.317 0.000 1.064 7 R CA -1.491 54.572 56.100 -0.062 0.000 1.000 7 R CB 0.576 30.841 30.300 -0.059 0.000 0.973 7 R HN 0.449 nan 8.270 nan 0.000 0.438 8 P HA -0.095 nan 4.420 nan 0.000 0.266 8 P C -1.077 175.723 177.300 -0.833 0.000 1.193 8 P CA 0.285 62.363 63.100 -1.702 0.000 0.770 8 P CB 0.624 31.727 31.700 -0.996 0.000 0.836 9 N N 0.645 118.930 118.700 -0.692 0.000 2.494 9 N HA 0.096 4.836 4.740 -0.000 0.000 0.270 9 N C 0.798 176.310 175.510 0.003 0.000 1.285 9 N CA -0.448 52.514 53.050 -0.147 0.000 0.812 9 N CB 0.775 39.276 38.487 0.024 0.000 1.557 9 N HN 0.237 nan 8.380 nan 0.000 0.487 10 H N -0.030 119.057 119.070 0.029 0.000 2.422 10 H HA 0.023 4.579 4.556 -0.000 0.000 0.298 10 H C 0.164 175.607 175.328 0.191 0.000 1.098 10 H CA 1.606 57.713 56.048 0.099 0.000 1.315 10 H CB 0.210 30.018 29.762 0.078 0.000 1.382 10 H HN 0.311 nan 8.280 nan 0.000 0.523 11 T N 1.797 116.528 114.554 0.295 0.000 2.902 11 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 11 T C 0.158 175.027 174.700 0.281 0.000 1.009 11 T CA -0.739 61.526 62.100 0.275 0.000 1.051 11 T CB 1.239 70.255 68.868 0.247 0.000 0.999 11 T HN 0.205 nan 8.240 nan 0.000 0.474 12 I N 0.866 121.563 120.570 0.212 0.000 2.433 12 I HA 0.569 4.738 4.170 -0.000 0.000 0.292 12 I C -1.034 175.120 176.117 0.061 0.000 1.001 12 I CA -1.284 60.087 61.300 0.117 0.000 1.119 12 I CB 1.316 39.293 38.000 -0.039 0.000 1.289 12 I HN 0.591 nan 8.210 nan 0.000 0.438 13 Y N 7.066 127.317 120.300 -0.082 0.000 2.313 13 Y HA 0.688 5.238 4.550 -0.000 0.000 0.332 13 Y C -0.946 174.801 175.900 -0.254 0.000 1.071 13 Y CA -0.388 57.546 58.100 -0.277 0.000 1.169 13 Y CB 1.095 39.413 38.460 -0.236 0.000 1.192 13 Y HN 0.551 nan 8.280 nan 0.000 0.487 14 I N 7.534 127.592 120.570 -0.854 0.000 2.436 14 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 14 I C -0.985 174.690 176.117 -0.737 0.000 1.010 14 I CA -0.607 60.325 61.300 -0.614 0.000 1.098 14 I CB 1.714 39.498 38.000 -0.360 0.000 1.266 14 I HN 0.822 nan 8.210 nan 0.000 0.434 15 N N 3.323 121.724 118.700 -0.498 0.000 2.831 15 N HA 0.482 5.222 4.740 -0.000 0.000 0.276 15 N C -0.296 175.134 175.510 -0.134 0.000 1.416 15 N CA -0.843 52.003 53.050 -0.340 0.000 0.799 15 N CB 1.292 39.587 38.487 -0.320 0.000 1.554 15 N HN 0.503 nan 8.380 nan 0.000 0.541 16 N N -1.083 117.576 118.700 -0.068 0.000 2.816 16 N HA -0.127 4.613 4.740 -0.000 0.000 0.247 16 N C -1.784 173.746 175.510 0.033 0.000 1.100 16 N CA 0.394 53.441 53.050 -0.005 0.000 0.687 16 N CB -1.303 37.188 38.487 0.006 0.000 1.003 16 N HN 0.557 nan 8.380 nan 0.000 0.554 17 L N -0.024 121.215 121.223 0.027 0.000 2.343 17 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 17 L C 1.089 177.999 176.870 0.067 0.000 1.056 17 L CA -1.020 53.878 54.840 0.097 0.000 0.804 17 L CB 0.937 43.042 42.059 0.077 0.000 1.203 17 L HN 0.236 nan 8.230 nan 0.000 0.440 18 N N 1.805 120.558 118.700 0.088 0.000 2.417 18 N HA -0.076 4.664 4.740 -0.000 0.000 0.272 18 N C 0.718 176.211 175.510 -0.028 0.000 1.304 18 N CA 0.475 53.545 53.050 0.032 0.000 0.906 18 N CB 0.756 39.273 38.487 0.050 0.000 1.135 18 N HN 0.633 nan 8.380 nan 0.000 0.483 19 E N 2.916 123.110 120.200 -0.011 0.000 2.204 19 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 19 E C 1.067 177.647 176.600 -0.033 0.000 0.990 19 E CA 0.965 57.353 56.400 -0.020 0.000 0.821 19 E CB 0.277 29.975 29.700 -0.003 0.000 0.750 19 E HN 0.606 nan 8.360 nan 0.000 0.477 20 K N 0.365 120.746 120.400 -0.032 0.000 2.283 20 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 20 K C 0.589 177.153 176.600 -0.060 0.000 1.048 20 K CA 0.369 56.638 56.287 -0.031 0.000 0.948 20 K CB 0.103 32.597 32.500 -0.010 0.000 0.742 20 K HN 0.095 nan 8.250 nan 0.000 0.458 21 I N 3.133 123.626 120.570 -0.127 0.000 2.683 21 I HA -0.063 4.107 4.170 -0.000 0.000 0.286 21 I C 0.713 176.756 176.117 -0.123 0.000 1.175 21 I CA 0.219 61.401 61.300 -0.197 0.000 1.429 21 I CB -0.135 37.574 38.000 -0.486 0.000 1.371 21 I HN 0.015 nan 8.210 nan 0.000 0.569 22 K N 5.503 125.856 120.400 -0.078 0.000 2.380 22 K HA -0.022 4.298 4.320 -0.000 0.000 0.267 22 K C 1.224 177.801 176.600 -0.038 0.000 0.990 22 K CA -0.309 55.954 56.287 -0.041 0.000 0.946 22 K CB 1.060 33.549 32.500 -0.018 0.000 0.937 22 K HN 0.457 nan 8.250 nan 0.000 0.491 23 K N 1.896 122.287 120.400 -0.016 0.000 2.020 23 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 23 K C 1.279 177.887 176.600 0.013 0.000 1.050 23 K CA 2.376 58.663 56.287 -0.000 0.000 0.929 23 K CB -0.093 32.413 32.500 0.009 0.000 0.714 23 K HN 0.566 nan 8.250 nan 0.000 0.443 24 D N 0.108 120.517 120.400 0.014 0.000 2.117 24 D HA -0.149 4.490 4.640 -0.000 0.000 0.197 24 D C 1.901 178.223 176.300 0.037 0.000 0.987 24 D CA 1.151 55.166 54.000 0.025 0.000 0.829 24 D CB 0.152 40.963 40.800 0.019 0.000 0.961 24 D HN 0.320 nan 8.370 nan 0.000 0.460 25 E N -0.552 119.665 120.200 0.028 0.000 2.047 25 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 25 E C 2.091 178.733 176.600 0.070 0.000 0.987 25 E CA 0.502 56.931 56.400 0.050 0.000 0.799 25 E CB -0.092 29.630 29.700 0.037 0.000 0.752 25 E HN 0.217 nan 8.360 nan 0.000 0.449 26 L N 1.816 123.039 121.223 0.000 0.000 2.012 26 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 26 L C 2.264 179.237 176.870 0.172 0.000 1.073 26 L CA 2.004 56.860 54.840 0.027 0.000 0.748 26 L CB -0.445 41.596 42.059 -0.030 0.000 0.891 26 L HN -0.033 nan 8.230 nan 0.000 0.431 27 K N -0.708 119.761 120.400 0.115 0.000 2.063 27 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 27 K C 2.235 178.938 176.600 0.171 0.000 1.048 27 K CA 1.745 58.109 56.287 0.129 0.000 0.928 27 K CB -0.045 32.505 32.500 0.083 0.000 0.713 27 K HN 0.344 nan 8.250 nan 0.000 0.442 28 K N -0.154 120.335 120.400 0.148 0.000 2.025 28 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 28 K C 2.187 178.927 176.600 0.233 0.000 1.049 28 K CA 1.599 57.976 56.287 0.150 0.000 0.933 28 K CB 0.001 32.556 32.500 0.093 0.000 0.714 28 K HN 0.059 nan 8.250 nan 0.000 0.438 29 S N 1.851 117.726 115.700 0.291 0.000 2.359 29 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 29 S C 1.984 176.866 174.600 0.471 0.000 1.039 29 S CA 1.287 59.731 58.200 0.407 0.000 1.042 29 S CB -0.481 63.054 63.200 0.560 0.000 0.915 29 S HN 0.186 nan 8.310 nan 0.000 0.439 30 L N 1.053 122.577 121.223 0.501 0.000 2.051 30 L HA -0.255 4.085 4.340 -0.000 0.000 0.214 30 L C 2.735 179.803 176.870 0.330 0.000 1.076 30 L CA 1.841 56.876 54.840 0.325 0.000 0.758 30 L CB -0.642 41.556 42.059 0.231 0.000 0.890 30 L HN 0.473 nan 8.230 nan 0.000 0.433 31 H N -0.053 119.131 119.070 0.191 0.000 2.290 31 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 31 H C 2.125 177.537 175.328 0.139 0.000 1.087 31 H CA 1.821 57.955 56.048 0.143 0.000 1.291 31 H CB 0.061 29.873 29.762 0.083 0.000 1.369 31 H HN 0.365 nan 8.280 nan 0.000 0.492 32 A N 1.041 124.058 122.820 0.329 0.000 1.884 32 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 32 A C 2.617 180.247 177.584 0.076 0.000 1.197 32 A CA 2.073 54.233 52.037 0.204 0.000 0.637 32 A CB -0.986 18.106 19.000 0.154 0.000 0.827 32 A HN 0.386 nan 8.150 nan 0.000 0.450 33 I N -2.047 118.529 120.570 0.011 0.000 2.423 33 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 33 I C 1.750 177.658 176.117 -0.348 0.000 1.151 33 I CA 1.293 62.436 61.300 -0.262 0.000 1.421 33 I CB -0.338 37.367 38.000 -0.492 0.000 1.079 33 I HN 0.345 nan 8.210 nan 0.000 0.431 34 F N -1.111 118.873 119.950 0.056 0.000 2.678 34 F HA 0.079 4.606 4.527 -0.000 0.000 0.291 34 F C 2.451 178.373 175.800 0.204 0.000 1.123 34 F CA 0.250 58.408 58.000 0.263 0.000 1.395 34 F CB -0.610 38.517 39.000 0.211 0.000 1.121 34 F HN -0.179 nan 8.300 nan 0.000 0.592 35 S N 1.089 116.865 115.700 0.126 0.000 2.389 35 S HA -0.320 4.150 4.470 -0.000 0.000 0.231 35 S C 2.132 176.755 174.600 0.039 0.000 1.052 35 S CA 1.985 60.211 58.200 0.043 0.000 1.053 35 S CB -0.618 62.624 63.200 0.070 0.000 0.886 35 S HN 0.515 nan 8.310 nan 0.000 0.456 36 R N 0.437 120.850 120.500 -0.146 0.000 2.200 36 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 36 R C 1.259 177.339 176.300 -0.366 0.000 1.127 36 R CA 1.579 57.483 56.100 -0.328 0.000 0.989 36 R CB -0.720 29.255 30.300 -0.542 0.000 0.869 36 R HN 0.402 nan 8.270 nan 0.000 0.459 37 F N 0.747 120.784 119.950 0.144 0.000 2.664 37 F HA 0.361 4.888 4.527 -0.000 0.000 0.296 37 F C 1.368 177.234 175.800 0.110 0.000 1.125 37 F CA 0.780 58.833 58.000 0.088 0.000 1.444 37 F CB 0.502 39.516 39.000 0.023 0.000 1.114 37 F HN 0.360 nan 8.300 nan 0.000 0.576 38 G N -0.481 108.540 108.800 0.369 0.000 2.352 38 G HA2 0.134 4.094 3.960 -0.000 0.000 0.302 38 G HA3 0.134 4.094 3.960 -0.000 0.000 0.302 38 G C -1.590 173.499 174.900 0.314 0.000 1.370 38 G CA -1.130 44.157 45.100 0.312 0.000 0.918 38 G HN 0.050 nan 8.290 nan 0.000 0.610 39 Q N -0.860 119.067 119.800 0.211 0.000 2.428 39 Q HA 0.468 4.808 4.340 -0.000 0.000 0.276 39 Q C -0.409 175.620 176.000 0.048 0.000 1.059 39 Q CA 0.201 56.077 55.803 0.121 0.000 0.923 39 Q CB 0.414 29.213 28.738 0.102 0.000 1.283 39 Q HN 0.456 nan 8.270 nan 0.000 0.447 40 I N 4.908 125.425 120.570 -0.087 0.000 2.410 40 I HA 0.069 4.239 4.170 -0.000 0.000 0.286 40 I C 0.465 176.518 176.117 -0.107 0.000 1.009 40 I CA -0.470 60.663 61.300 -0.277 0.000 1.111 40 I CB 1.455 39.176 38.000 -0.464 0.000 1.262 40 I HN 0.796 nan 8.210 nan 0.000 0.443 41 L N 3.880 125.051 121.223 -0.087 0.000 2.217 41 L HA 0.073 4.413 4.340 -0.000 0.000 0.211 41 L C 0.240 177.093 176.870 -0.028 0.000 1.107 41 L CA 1.131 55.954 54.840 -0.029 0.000 0.783 41 L CB -0.227 41.823 42.059 -0.014 0.000 0.919 41 L HN 0.661 nan 8.230 nan 0.000 0.442 42 D N -2.050 118.314 120.400 -0.060 0.000 2.926 42 D HA 0.358 4.998 4.640 -0.000 0.000 0.282 42 D C -1.566 174.703 176.300 -0.052 0.000 1.201 42 D CA -0.487 53.495 54.000 -0.029 0.000 0.735 42 D CB 1.149 41.938 40.800 -0.018 0.000 1.257 42 D HN -0.141 nan 8.370 nan 0.000 0.428 43 I N 1.884 122.450 120.570 -0.006 0.000 2.497 43 I HA 0.323 4.493 4.170 -0.000 0.000 0.284 43 I C -0.644 175.501 176.117 0.047 0.000 1.060 43 I CA -0.596 60.707 61.300 0.005 0.000 1.071 43 I CB 1.493 39.504 38.000 0.019 0.000 1.216 43 I HN 0.214 nan 8.210 nan 0.000 0.442 44 L N 6.842 128.120 121.223 0.092 0.000 2.292 44 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 44 L C -0.595 176.370 176.870 0.158 0.000 1.065 44 L CA -0.778 54.134 54.840 0.119 0.000 0.806 44 L CB 1.557 43.683 42.059 0.112 0.000 1.175 44 L HN 0.273 nan 8.230 nan 0.000 0.431 45 V N 2.190 122.169 119.914 0.108 0.000 2.777 45 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 45 V C -0.694 175.443 176.094 0.073 0.000 1.112 45 V CA -0.310 62.044 62.300 0.089 0.000 0.917 45 V CB 2.385 34.243 31.823 0.058 0.000 1.018 45 V HN 0.820 nan 8.190 nan 0.000 0.426 46 S N 4.210 119.955 115.700 0.076 0.000 2.540 46 S HA 0.580 5.050 4.470 -0.000 0.000 0.275 46 S C -0.028 174.600 174.600 0.046 0.000 1.123 46 S CA -0.736 57.500 58.200 0.059 0.000 0.907 46 S CB 1.859 65.103 63.200 0.074 0.000 1.081 46 S HN 0.694 nan 8.310 nan 0.000 0.476 47 R N 1.847 122.366 120.500 0.031 0.000 2.552 47 R HA 0.176 4.516 4.340 -0.000 0.000 0.314 47 R C 0.493 176.808 176.300 0.024 0.000 1.041 47 R CA -0.070 56.043 56.100 0.022 0.000 1.076 47 R CB 0.273 30.579 30.300 0.010 0.000 1.290 47 R HN 0.727 nan 8.270 nan 0.000 0.563 48 S N 0.174 115.893 115.700 0.033 0.000 2.593 48 S HA 0.003 4.473 4.470 -0.000 0.000 0.269 48 S C 1.412 176.032 174.600 0.033 0.000 1.334 48 S CA -0.703 57.516 58.200 0.031 0.000 1.015 48 S CB 1.116 64.337 63.200 0.036 0.000 0.912 48 S HN 0.171 nan 8.310 nan 0.000 0.541 49 L N 1.070 122.310 121.223 0.028 0.000 2.054 49 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 49 L C 2.157 179.049 176.870 0.037 0.000 1.081 49 L CA 2.034 56.891 54.840 0.028 0.000 0.780 49 L CB -0.870 41.204 42.059 0.024 0.000 0.893 49 L HN 0.722 nan 8.230 nan 0.000 0.438 50 K N -1.594 118.833 120.400 0.045 0.000 2.243 50 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 50 K C 1.877 178.526 176.600 0.082 0.000 1.051 50 K CA 0.868 57.190 56.287 0.059 0.000 0.970 50 K CB -0.132 32.402 32.500 0.057 0.000 0.755 50 K HN 0.359 nan 8.250 nan 0.000 0.465 51 M N 0.919 120.570 119.600 0.084 0.000 2.501 51 M HA 0.031 4.511 4.480 -0.000 0.000 0.261 51 M C 0.667 177.010 176.300 0.072 0.000 1.129 51 M CA 0.276 55.642 55.300 0.110 0.000 1.126 51 M CB -0.424 32.254 32.600 0.129 0.000 1.359 51 M HN 0.064 nan 8.290 nan 0.000 0.471 52 R N 0.556 121.084 120.500 0.047 0.000 2.758 52 R HA 0.236 4.576 4.340 -0.000 0.000 0.263 52 R C 0.957 177.263 176.300 0.009 0.000 1.010 52 R CA 0.998 57.112 56.100 0.023 0.000 1.114 52 R CB -0.374 29.937 30.300 0.018 0.000 0.985 52 R HN 0.378 nan 8.270 nan 0.000 0.439 53 G N 0.684 109.479 108.800 -0.009 0.000 2.184 53 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 53 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 53 G C -0.311 174.545 174.900 -0.074 0.000 0.975 53 G CA 0.712 45.797 45.100 -0.024 0.000 0.642 53 G HN 0.727 nan 8.290 nan 0.000 0.536 54 Q N -1.043 118.702 119.800 -0.091 0.000 2.544 54 Q HA 0.842 5.182 4.340 -0.000 0.000 0.291 54 Q C -0.471 175.411 176.000 -0.197 0.000 1.068 54 Q CA -0.478 55.188 55.803 -0.229 0.000 0.785 54 Q CB 2.432 31.031 28.738 -0.231 0.000 1.481 54 Q HN 1.372 nan 8.270 nan 0.000 0.430 55 A N 0.782 123.382 122.820 -0.366 0.000 2.582 55 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 55 A C -1.998 175.391 177.584 -0.324 0.000 1.059 55 A CA -0.652 51.269 52.037 -0.193 0.000 0.705 55 A CB 0.806 19.748 19.000 -0.097 0.000 1.279 55 A HN 0.474 nan 8.150 nan 0.000 0.404 56 F N 0.900 120.824 119.950 -0.044 0.000 2.443 56 F HA 0.631 5.158 4.527 -0.000 0.000 0.335 56 F C 0.195 175.939 175.800 -0.095 0.000 1.104 56 F CA -0.876 57.109 58.000 -0.024 0.000 1.013 56 F CB 2.273 41.301 39.000 0.048 0.000 1.136 56 F HN 0.267 nan 8.300 nan 0.000 0.470 57 V N 4.810 124.725 119.914 0.002 0.000 2.376 57 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 57 V C -0.104 175.907 176.094 -0.137 0.000 1.015 57 V CA -0.717 61.473 62.300 -0.184 0.000 0.834 57 V CB 1.243 32.788 31.823 -0.463 0.000 1.001 57 V HN 0.543 nan 8.190 nan 0.000 0.428 58 I N 5.385 125.877 120.570 -0.130 0.000 2.301 58 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 58 I C -0.351 175.680 176.117 -0.144 0.000 1.046 58 I CA 0.095 61.371 61.300 -0.040 0.000 1.282 58 I CB 0.343 38.337 38.000 -0.010 0.000 1.409 58 I HN 0.364 nan 8.210 nan 0.000 0.484 59 F N 5.382 125.365 119.950 0.055 0.000 2.379 59 F HA 0.259 4.786 4.527 -0.000 0.000 0.332 59 F C 1.538 177.422 175.800 0.141 0.000 1.096 59 F CA -0.340 57.700 58.000 0.066 0.000 1.105 59 F CB 1.297 40.321 39.000 0.041 0.000 1.189 59 F HN 0.439 nan 8.300 nan 0.000 0.515 60 K N 0.548 121.126 120.400 0.298 0.000 2.155 60 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 60 K C -0.186 176.602 176.600 0.313 0.000 1.052 60 K CA 1.250 57.686 56.287 0.248 0.000 0.948 60 K CB 0.245 32.839 32.500 0.157 0.000 0.728 60 K HN 0.460 nan 8.250 nan 0.000 0.448 61 E N 0.725 121.074 120.200 0.249 0.000 2.218 61 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 61 E C 0.755 177.296 176.600 -0.098 0.000 0.879 61 E CA -0.251 56.196 56.400 0.078 0.000 0.762 61 E CB 2.166 31.904 29.700 0.064 0.000 1.166 61 E HN -0.163 nan 8.360 nan 0.000 0.415 62 V N 2.686 122.364 119.914 -0.394 0.000 2.277 62 V HA -0.367 3.753 4.120 -0.000 0.000 0.253 62 V C 2.423 178.387 176.094 -0.218 0.000 1.067 62 V CA 2.804 64.859 62.300 -0.409 0.000 1.047 62 V CB -0.709 30.829 31.823 -0.476 0.000 0.649 62 V HN 0.796 nan 8.190 nan 0.000 0.447 63 S N -0.176 115.429 115.700 -0.157 0.000 2.380 63 S HA -0.303 4.167 4.470 -0.000 0.000 0.229 63 S C 2.002 176.515 174.600 -0.145 0.000 1.043 63 S CA 2.153 60.289 58.200 -0.107 0.000 1.038 63 S CB -0.830 62.333 63.200 -0.061 0.000 0.872 63 S HN 0.569 nan 8.310 nan 0.000 0.456 64 S N 2.663 118.250 115.700 -0.188 0.000 2.359 64 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 64 S C 2.402 176.546 174.600 -0.759 0.000 1.035 64 S CA 1.194 59.178 58.200 -0.359 0.000 1.018 64 S CB -1.087 61.944 63.200 -0.282 0.000 0.876 64 S HN 0.863 nan 8.310 nan 0.000 0.448 65 A N 1.360 123.767 122.820 -0.689 0.000 1.908 65 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 65 A C 2.338 179.757 177.584 -0.276 0.000 1.181 65 A CA 2.172 53.892 52.037 -0.529 0.000 0.627 65 A CB -1.408 17.559 19.000 -0.056 0.000 0.818 65 A HN 0.494 nan 8.150 nan 0.000 0.445 66 T N 0.832 115.323 114.554 -0.104 0.000 2.614 66 T HA -0.158 4.192 4.350 -0.000 0.000 0.263 66 T C 1.885 176.474 174.700 -0.186 0.000 1.055 66 T CA 1.449 63.535 62.100 -0.023 0.000 1.162 66 T CB -0.500 68.394 68.868 0.043 0.000 0.863 66 T HN 0.540 nan 8.240 nan 0.000 0.414 67 N N 1.768 120.349 118.700 -0.197 0.000 2.036 67 N HA -0.133 4.607 4.740 -0.000 0.000 0.195 67 N C 2.185 177.389 175.510 -0.510 0.000 1.037 67 N CA 1.583 54.515 53.050 -0.197 0.000 0.855 67 N CB -0.780 37.700 38.487 -0.012 0.000 1.033 67 N HN 0.431 nan 8.380 nan 0.000 0.423 68 A N 1.405 123.663 122.820 -0.937 0.000 1.917 68 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 68 A C 2.285 179.515 177.584 -0.590 0.000 1.182 68 A CA 1.334 52.506 52.037 -1.443 0.000 0.633 68 A CB -0.830 17.595 19.000 -0.958 0.000 0.819 68 A HN 0.265 nan 8.150 nan 0.000 0.448 69 L N -0.063 120.916 121.223 -0.406 0.000 1.994 69 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 69 L C 2.472 179.207 176.870 -0.224 0.000 1.071 69 L CA 2.284 56.947 54.840 -0.295 0.000 0.745 69 L CB -0.724 41.080 42.059 -0.425 0.000 0.892 69 L HN 0.394 nan 8.230 nan 0.000 0.431 70 R N -0.904 119.470 120.500 -0.211 0.000 2.081 70 R HA -0.100 4.239 4.340 -0.000 0.000 0.235 70 R C 2.256 178.505 176.300 -0.085 0.000 1.131 70 R CA 1.559 57.585 56.100 -0.124 0.000 0.960 70 R CB -0.655 29.591 30.300 -0.089 0.000 0.856 70 R HN 0.391 nan 8.270 nan 0.000 0.436 71 S N 0.498 116.125 115.700 -0.122 0.000 2.368 71 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 71 S C 1.552 176.165 174.600 0.022 0.000 1.030 71 S CA 1.074 59.263 58.200 -0.017 0.000 0.999 71 S CB 0.101 63.343 63.200 0.070 0.000 0.844 71 S HN 0.218 nan 8.310 nan 0.000 0.459 72 M N 1.116 120.679 119.600 -0.063 0.000 2.475 72 M HA 0.292 4.772 4.480 -0.000 0.000 0.261 72 M C 0.155 176.495 176.300 0.067 0.000 1.177 72 M CA 0.022 55.324 55.300 0.003 0.000 0.979 72 M CB -0.762 31.726 32.600 -0.187 0.000 1.482 72 M HN 0.147 nan 8.290 nan 0.000 0.484 73 Q N 1.273 121.091 119.800 0.030 0.000 2.271 73 Q HA 0.368 4.708 4.340 -0.000 0.000 0.273 73 Q C 1.127 177.164 176.000 0.062 0.000 1.051 73 Q CA 1.458 57.275 55.803 0.023 0.000 0.901 73 Q CB 0.198 28.927 28.738 -0.015 0.000 1.174 73 Q HN 0.701 nan 8.270 nan 0.000 0.385 74 G N 3.693 112.535 108.800 0.071 0.000 2.148 74 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 74 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 74 G C -0.128 174.835 174.900 0.104 0.000 0.981 74 G CA 0.062 45.204 45.100 0.069 0.000 0.670 74 G HN 0.648 nan 8.290 nan 0.000 0.528 75 F N 1.998 121.949 119.950 0.002 0.000 2.602 75 F HA 0.479 5.006 4.527 -0.000 0.000 0.367 75 F C -1.665 174.177 175.800 0.070 0.000 1.126 75 F CA -1.514 56.496 58.000 0.016 0.000 1.321 75 F CB 0.747 39.733 39.000 -0.023 0.000 1.094 75 F HN -0.020 nan 8.300 nan 0.000 0.594 76 P HA 0.114 nan 4.420 nan 0.000 0.276 76 P C -1.367 176.097 177.300 0.273 0.000 1.264 76 P CA 0.350 63.387 63.100 -0.104 0.000 0.769 76 P CB 0.098 31.614 31.700 -0.307 0.000 0.840 77 F N 4.817 124.876 119.950 0.182 0.000 2.612 77 F HA 0.320 4.847 4.527 -0.000 0.000 0.332 77 F C -0.375 175.594 175.800 0.281 0.000 1.167 77 F CA -0.713 57.450 58.000 0.271 0.000 0.970 77 F CB 0.718 39.929 39.000 0.353 0.000 1.234 77 F HN 0.296 nan 8.300 nan 0.000 0.453 78 Y N 4.600 124.771 120.300 -0.214 0.000 3.305 78 Y HA -0.293 4.257 4.550 -0.000 0.000 0.212 78 Y C 0.683 176.560 175.900 -0.038 0.000 1.248 78 Y CA 1.123 59.121 58.100 -0.169 0.000 1.359 78 Y CB -1.778 36.553 38.460 -0.215 0.000 1.407 78 Y HN 0.719 nan 8.280 nan 0.000 0.572 79 D N -1.507 118.922 120.400 0.049 0.000 3.041 79 D HA -0.205 4.435 4.640 -0.000 0.000 0.220 79 D C -0.075 176.269 176.300 0.073 0.000 1.157 79 D CA 1.646 55.672 54.000 0.043 0.000 0.876 79 D CB -0.646 40.173 40.800 0.032 0.000 1.107 79 D HN 0.623 nan 8.370 nan 0.000 0.422 80 K N -0.207 120.267 120.400 0.124 0.000 2.513 80 K HA 0.378 4.698 4.320 -0.000 0.000 0.251 80 K C -2.780 173.906 176.600 0.144 0.000 0.939 80 K CA -1.719 54.638 56.287 0.118 0.000 0.793 80 K CB 2.978 35.554 32.500 0.128 0.000 1.241 80 K HN -0.209 nan 8.250 nan 0.000 0.431 81 P HA 0.080 nan 4.420 nan 0.000 0.276 81 P C -0.494 176.869 177.300 0.105 0.000 1.253 81 P CA -0.147 63.009 63.100 0.093 0.000 0.766 81 P CB 0.582 32.308 31.700 0.044 0.000 0.845 82 M N 3.708 123.396 119.600 0.147 0.000 2.269 82 M HA 0.026 4.506 4.480 -0.000 0.000 0.350 82 M C 0.873 177.197 176.300 0.040 0.000 1.429 82 M CA 0.595 55.953 55.300 0.096 0.000 1.063 82 M CB 0.220 32.878 32.600 0.098 0.000 1.841 82 M HN 0.236 nan 8.290 nan 0.000 0.455 83 R N 5.659 126.153 120.500 -0.008 0.000 2.295 83 R HA 0.613 4.953 4.340 -0.000 0.000 0.324 83 R C -1.600 174.656 176.300 -0.073 0.000 0.968 83 R CA -0.403 55.681 56.100 -0.027 0.000 0.837 83 R CB 0.692 30.980 30.300 -0.020 0.000 1.133 83 R HN 0.720 nan 8.270 nan 0.000 0.450 84 I N 4.191 124.722 120.570 -0.064 0.000 2.509 84 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 84 I C -0.509 175.544 176.117 -0.106 0.000 1.020 84 I CA -0.856 60.384 61.300 -0.101 0.000 1.088 84 I CB 2.221 40.162 38.000 -0.098 0.000 1.267 84 I HN 0.590 nan 8.210 nan 0.000 0.430 85 Q N 3.693 123.445 119.800 -0.080 0.000 2.511 85 Q HA 0.506 4.846 4.340 -0.000 0.000 0.289 85 Q C -1.683 174.294 176.000 -0.039 0.000 1.021 85 Q CA -1.100 54.651 55.803 -0.086 0.000 0.785 85 Q CB 1.782 30.549 28.738 0.048 0.000 1.472 85 Q HN 0.318 nan 8.270 nan 0.000 0.411 86 Y N 0.816 121.141 120.300 0.040 0.000 2.379 86 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 86 Y C 0.643 176.595 175.900 0.087 0.000 1.238 86 Y CA -0.098 58.030 58.100 0.046 0.000 1.405 86 Y CB 0.546 39.018 38.460 0.019 0.000 1.310 86 Y HN 0.721 nan 8.280 nan 0.000 0.569 87 A N 2.910 125.914 122.820 0.306 0.000 2.388 87 A HA 0.192 4.512 4.320 -0.000 0.000 0.257 87 A C 1.258 178.931 177.584 0.148 0.000 1.095 87 A CA -0.522 51.664 52.037 0.248 0.000 0.791 87 A CB 0.298 19.492 19.000 0.323 0.000 1.029 87 A HN 0.971 nan 8.150 nan 0.000 0.489 88 K N -0.113 120.332 120.400 0.075 0.000 2.063 88 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 88 K C 0.935 177.555 176.600 0.034 0.000 1.048 88 K CA 1.950 58.258 56.287 0.034 0.000 0.928 88 K CB -0.171 32.323 32.500 -0.010 0.000 0.713 88 K HN 0.943 nan 8.250 nan 0.000 0.442 89 T N -1.785 112.792 114.554 0.039 0.000 2.888 89 T HA 0.259 4.609 4.350 -0.000 0.000 0.288 89 T C -0.559 174.160 174.700 0.030 0.000 1.063 89 T CA -1.230 60.882 62.100 0.020 0.000 1.010 89 T CB 1.802 70.668 68.868 -0.003 0.000 1.214 89 T HN -0.199 nan 8.240 nan 0.000 0.533 90 D N 1.278 121.684 120.400 0.011 0.000 2.357 90 D HA 0.395 5.034 4.640 -0.000 0.000 0.242 90 D C 0.080 176.362 176.300 -0.030 0.000 1.153 90 D CA 0.003 54.007 54.000 0.006 0.000 0.918 90 D CB 1.096 41.886 40.800 -0.016 0.000 1.181 90 D HN 0.535 nan 8.370 nan 0.000 0.435 91 S N 0.772 116.446 115.700 -0.042 0.000 2.616 91 S HA 0.086 4.556 4.470 -0.000 0.000 0.277 91 S C 0.732 175.281 174.600 -0.086 0.000 1.234 91 S CA -0.834 57.310 58.200 -0.094 0.000 1.028 91 S CB 1.307 64.448 63.200 -0.098 0.000 0.988 91 S HN 0.293 nan 8.310 nan 0.000 0.522 92 D N 1.877 122.221 120.400 -0.093 0.000 2.230 92 D HA -0.200 4.440 4.640 -0.000 0.000 0.189 92 D C 1.723 177.981 176.300 -0.070 0.000 1.006 92 D CA 1.499 55.454 54.000 -0.075 0.000 0.853 92 D CB -0.439 40.318 40.800 -0.072 0.000 0.959 92 D HN 0.525 nan 8.370 nan 0.000 0.449 93 I N 0.453 120.981 120.570 -0.070 0.000 2.147 93 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 93 I C 2.189 178.256 176.117 -0.084 0.000 1.059 93 I CA 1.024 62.285 61.300 -0.065 0.000 1.320 93 I CB -0.125 37.840 38.000 -0.058 0.000 1.021 93 I HN 0.092 nan 8.210 nan 0.000 0.415 94 I N 0.043 120.548 120.570 -0.108 0.000 2.500 94 I HA -0.141 4.029 4.170 -0.000 0.000 0.252 94 I C 2.692 178.725 176.117 -0.141 0.000 1.142 94 I CA 1.370 62.565 61.300 -0.175 0.000 1.451 94 I CB -1.457 36.398 38.000 -0.242 0.000 1.093 94 I HN 0.196 nan 8.210 nan 0.000 0.430 95 A N 1.038 123.802 122.820 -0.095 0.000 1.854 95 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 95 A C 1.872 179.420 177.584 -0.060 0.000 1.192 95 A CA 1.058 53.053 52.037 -0.069 0.000 0.611 95 A CB -0.455 18.512 19.000 -0.055 0.000 0.832 95 A HN 0.188 nan 8.150 nan 0.000 0.442 96 K N -0.461 119.905 120.400 -0.056 0.000 2.878 96 K HA 0.244 4.564 4.320 -0.000 0.000 0.242 96 K C 0.177 176.749 176.600 -0.045 0.000 0.985 96 K CA 0.139 56.399 56.287 -0.045 0.000 1.168 96 K CB -0.350 32.125 32.500 -0.041 0.000 0.993 96 K HN 0.653 nan 8.250 nan 0.000 0.476 97 M N 0.000 119.567 119.600 -0.055 0.000 2.572 97 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 97 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 97 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411