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 1a2a_1_F DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG GGGNGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.609 175.510 0.164 0.000 1.280 1 N CA 0.000 53.103 53.050 0.089 0.000 0.885 1 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 2 L N 2.395 123.765 121.223 0.245 0.000 2.082 2 L HA -0.310 4.031 4.340 0.000 0.000 0.223 2 L C 2.234 179.220 176.870 0.194 0.000 1.086 2 L CA 1.637 56.653 54.840 0.293 0.000 0.793 2 L CB -0.375 41.831 42.059 0.246 0.000 0.896 2 L HN 0.590 nan 8.230 nan 0.000 0.441 3 L N -0.755 120.535 121.223 0.111 0.000 2.129 3 L HA -0.291 4.049 4.340 0.000 0.000 0.212 3 L C 2.635 179.547 176.870 0.070 0.000 1.087 3 L CA 1.671 56.552 54.840 0.068 0.000 0.757 3 L CB -0.397 41.687 42.059 0.041 0.000 0.896 3 L HN 0.471 nan 8.230 nan 0.000 0.434 4 Q N -1.321 118.519 119.800 0.066 0.000 2.062 4 Q HA -0.174 4.166 4.340 0.000 0.000 0.196 4 Q C 2.047 178.134 176.000 0.146 0.000 0.967 4 Q CA 1.096 56.932 55.803 0.056 0.000 0.832 4 Q CB -0.075 28.561 28.738 -0.170 0.000 0.899 4 Q HN 0.312 nan 8.270 nan 0.000 0.442 5 F N 1.834 121.808 119.950 0.040 0.000 2.161 5 F HA -0.209 4.318 4.527 0.000 0.000 0.300 5 F C 1.483 177.283 175.800 0.001 0.000 1.089 5 F CA 1.472 59.492 58.000 0.035 0.000 1.282 5 F CB -0.548 38.504 39.000 0.086 0.000 1.010 5 F HN 0.146 nan 8.300 nan 0.000 0.485 6 N N 0.121 118.815 118.700 -0.010 0.000 2.069 6 N HA -0.256 4.485 4.740 0.000 0.000 0.191 6 N C 1.953 177.415 175.510 -0.079 0.000 1.031 6 N CA 1.405 54.379 53.050 -0.127 0.000 0.852 6 N CB -0.173 38.291 38.487 -0.038 0.000 1.018 6 N HN 0.264 nan 8.380 nan 0.000 0.423 7 K N 0.978 121.386 120.400 0.014 0.000 2.026 7 K HA -0.047 4.273 4.320 0.000 0.000 0.208 7 K C 2.153 178.779 176.600 0.043 0.000 1.048 7 K CA 1.062 57.378 56.287 0.049 0.000 0.929 7 K CB 0.007 32.583 32.500 0.127 0.000 0.713 7 K HN 0.070 nan 8.250 nan 0.000 0.439 8 M N 0.276 119.913 119.600 0.062 0.000 2.082 8 M HA -0.234 4.246 4.480 0.000 0.000 0.258 8 M C 2.069 178.360 176.300 -0.014 0.000 1.069 8 M CA 1.752 57.086 55.300 0.056 0.000 1.102 8 M CB -0.311 32.345 32.600 0.093 0.000 1.336 8 M HN 0.195 nan 8.290 nan 0.000 0.404 9 I N -0.440 120.053 120.570 -0.128 0.000 2.361 9 I HA -0.228 3.942 4.170 0.000 0.000 0.251 9 I C 1.520 177.521 176.117 -0.194 0.000 1.133 9 I CA 0.688 61.840 61.300 -0.247 0.000 1.413 9 I CB -0.289 37.402 38.000 -0.516 0.000 1.073 9 I HN 0.152 nan 8.210 nan 0.000 0.424 13 E N -0.046 120.122 120.200 -0.053 0.000 2.076 13 E HA -0.039 4.311 4.350 0.000 0.000 0.190 13 E C 2.025 178.578 176.600 -0.079 0.000 0.979 13 E CA 2.023 58.386 56.400 -0.061 0.000 0.807 13 E CB -0.020 29.652 29.700 -0.046 0.000 0.761 13 E HN 0.414 nan 8.360 nan 0.000 0.454 14 T N -4.282 110.208 114.554 -0.107 0.000 2.990 14 T HA 0.315 4.665 4.350 0.000 0.000 0.250 14 T C 1.489 176.102 174.700 -0.144 0.000 1.041 14 T CA 0.865 62.894 62.100 -0.119 0.000 1.010 14 T CB 0.658 69.440 68.868 -0.143 0.000 1.003 14 T HN 0.210 nan 8.240 nan 0.000 0.499 15 G N 2.122 110.840 108.800 -0.136 0.000 2.179 15 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 15 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 15 G C -0.106 174.676 174.900 -0.195 0.000 0.977 15 G CA 0.432 45.447 45.100 -0.141 0.000 0.641 15 G HN 0.985 nan 8.290 nan 0.000 0.533 16 K N -0.061 120.192 120.400 -0.245 0.000 2.371 16 K HA 0.647 4.967 4.320 0.000 0.000 0.251 16 K C -0.358 176.157 176.600 -0.141 0.000 0.934 16 K CA -1.089 54.971 56.287 -0.378 0.000 0.798 16 K CB 1.252 33.220 32.500 -0.887 0.000 1.204 16 K HN 0.065 nan 8.250 nan 0.000 0.427 17 N N 1.090 119.795 118.700 0.010 0.000 2.479 17 N HA 0.071 4.811 4.740 0.000 0.000 0.257 17 N C 0.932 176.578 175.510 0.227 0.000 1.232 17 N CA 0.248 53.369 53.050 0.118 0.000 0.920 17 N CB 0.739 39.312 38.487 0.144 0.000 1.105 17 N HN 0.802 nan 8.380 nan 0.000 0.444 18 A N 1.764 124.632 122.820 0.080 0.000 1.842 18 A HA -0.132 4.188 4.320 0.000 0.000 0.217 18 A C 0.621 178.239 177.584 0.055 0.000 1.206 18 A CA 1.087 53.155 52.037 0.052 0.000 0.630 18 A CB -0.914 18.025 19.000 -0.102 0.000 0.839 18 A HN 0.643 nan 8.150 nan 0.000 0.447 19 I N 1.250 121.811 120.570 -0.014 0.000 2.517 19 I HA 0.132 4.302 4.170 0.000 0.000 0.285 19 I C -1.367 174.727 176.117 -0.038 0.000 1.106 19 I CA -1.064 60.188 61.300 -0.080 0.000 1.402 19 I CB 1.039 38.991 38.000 -0.080 0.000 1.399 19 I HN 0.246 nan 8.210 nan 0.000 0.535 20 P HA 0.096 nan 4.420 nan 0.000 0.260 20 P C 1.648 178.769 177.300 -0.298 0.000 1.222 20 P CA 0.396 63.366 63.100 -0.217 0.000 0.843 20 P CB 0.195 31.848 31.700 -0.078 0.000 1.159 21 F N -0.189 119.664 119.950 -0.162 0.000 2.111 21 F HA -0.202 4.326 4.527 0.000 0.000 0.300 21 F C 1.686 177.093 175.800 -0.655 0.000 1.088 21 F CA 1.825 59.612 58.000 -0.355 0.000 1.243 21 F CB -1.370 37.329 39.000 -0.503 0.000 0.996 21 F HN -0.046 nan 8.300 nan 0.000 0.483 22 Y N -2.590 117.668 120.300 -0.071 0.000 2.471 22 Y HA 0.485 5.035 4.550 0.000 0.000 0.249 22 Y C 1.786 177.608 175.900 -0.130 0.000 1.116 22 Y CA 0.130 58.087 58.100 -0.238 0.000 1.240 22 Y CB -0.371 37.716 38.460 -0.622 0.000 1.251 22 Y HN -0.056 nan 8.280 nan 0.000 0.527 23 A N -0.414 122.363 122.820 -0.072 0.000 2.021 23 A HA 0.098 4.418 4.320 0.000 0.000 0.216 23 A C 0.091 177.552 177.584 -0.206 0.000 1.163 23 A CA 1.103 53.010 52.037 -0.217 0.000 0.676 23 A CB -0.168 18.575 19.000 -0.428 0.000 0.818 23 A HN 0.210 nan 8.150 nan 0.000 0.453 24 F N -1.085 118.873 119.950 0.014 0.000 2.710 24 F HA 0.475 5.003 4.527 0.000 0.000 0.345 24 F C -0.918 174.828 175.800 -0.089 0.000 1.362 24 F CA -1.551 56.447 58.000 -0.004 0.000 1.175 24 F CB 0.348 39.375 39.000 0.046 0.000 1.561 24 F HN 0.182 nan 8.300 nan 0.000 0.593 25 Y N 0.024 120.366 120.300 0.070 0.000 2.479 25 Y HA 0.603 5.153 4.550 0.000 0.000 0.338 25 Y C 0.449 176.356 175.900 0.012 0.000 1.055 25 Y CA -0.177 57.905 58.100 -0.030 0.000 1.023 25 Y CB 1.759 40.161 38.460 -0.097 0.000 1.287 25 Y HN 0.629 nan 8.280 nan 0.000 0.447 26 G N 2.175 110.798 108.800 -0.296 0.000 2.564 26 G HA2 -0.315 3.646 3.960 0.000 0.000 0.273 26 G HA3 -0.315 3.646 3.960 0.000 0.000 0.273 26 G C 0.596 175.386 174.900 -0.184 0.000 1.242 26 G CA 0.162 45.069 45.100 -0.322 0.000 0.951 26 G HN 1.014 nan 8.290 nan 0.000 0.564 27 c N -1.344 117.118 118.600 -0.230 0.000 3.019 27 c HA 0.437 5.007 4.570 0.000 0.000 0.295 27 c C 2.090 176.007 174.090 -0.287 0.000 1.256 27 c CA 1.133 57.289 56.329 -0.288 0.000 1.706 27 c CB -0.910 41.290 42.510 -0.518 0.000 2.153 27 c HN 0.518 nan 8.230 nan 0.000 0.618 28 Y N -0.656 119.740 120.300 0.159 0.000 2.500 28 Y HA 0.194 4.744 4.550 0.000 0.000 0.284 28 Y C 1.781 177.826 175.900 0.242 0.000 1.118 28 Y CA -0.217 58.014 58.100 0.218 0.000 1.241 28 Y CB -0.688 37.941 38.460 0.281 0.000 1.171 28 Y HN 0.044 nan 8.280 nan 0.000 0.540 29 c N 2.714 121.563 118.600 0.415 0.000 2.758 29 c HA 0.469 5.039 4.570 0.000 0.000 0.384 29 c C 1.302 175.568 174.090 0.293 0.000 1.197 29 c CA 0.876 57.420 56.329 0.358 0.000 1.337 29 c CB -2.206 40.520 42.510 0.359 0.000 1.996 29 c HN 0.804 nan 8.230 nan 0.000 0.579 30 G N 1.767 110.730 108.800 0.271 0.000 2.480 30 G HA2 0.243 4.204 3.960 0.000 0.000 0.109 30 G HA3 0.243 4.204 3.960 0.000 0.000 0.109 30 G C 0.731 175.771 174.900 0.234 0.000 1.172 30 G CA 0.054 45.301 45.100 0.245 0.000 1.091 30 G HN 0.681 nan 8.290 nan 0.000 0.464 31 G N 0.695 109.641 108.800 0.242 0.000 2.615 31 G HA2 0.417 4.377 3.960 0.000 0.000 0.213 31 G HA3 0.417 4.377 3.960 0.000 0.000 0.213 31 G C 1.531 176.546 174.900 0.190 0.000 1.135 31 G CA 1.863 47.083 45.100 0.200 0.000 0.772 31 G HN 2.435 nan 8.290 nan 0.000 0.542 32 G N -0.742 108.193 108.800 0.225 0.000 2.353 32 G HA2 0.090 4.051 3.960 0.000 0.000 0.294 32 G HA3 0.090 4.051 3.960 0.000 0.000 0.294 32 G C 0.956 175.995 174.900 0.232 0.000 1.077 32 G CA 0.373 45.624 45.100 0.252 0.000 1.098 32 G HN 0.896 nan 8.290 nan 0.000 0.511 33 G N 0.732 109.647 108.800 0.191 0.000 2.792 33 G HA2 0.531 4.492 3.960 0.000 0.000 0.147 33 G HA3 0.531 4.492 3.960 0.000 0.000 0.147 33 G C 0.485 175.463 174.900 0.131 0.000 1.838 33 G CA 0.994 46.156 45.100 0.103 0.000 0.980 33 G HN 1.823 nan 8.290 nan 0.000 0.436 34 N N -3.110 115.562 118.700 -0.048 0.000 3.836 34 N HA 0.463 5.204 4.740 0.000 0.000 0.229 34 N C 0.016 175.426 175.510 -0.167 0.000 1.375 34 N CA 0.652 53.729 53.050 0.044 0.000 0.838 34 N CB 0.507 39.089 38.487 0.159 0.000 1.447 34 N HN 1.897 nan 8.380 nan 0.000 0.458 35 G N 0.311 109.104 108.800 -0.011 0.000 2.390 35 G HA2 0.024 3.984 3.960 0.000 0.000 0.202 35 G HA3 0.024 3.984 3.960 0.000 0.000 0.202 35 G C -1.636 173.256 174.900 -0.013 0.000 1.210 35 G CA 0.015 45.084 45.100 -0.052 0.000 1.271 35 G HN 0.858 nan 8.290 nan 0.000 0.543 36 K N 1.828 122.173 120.400 -0.092 0.000 2.376 36 K HA 0.657 4.977 4.320 0.000 0.000 0.257 36 K C -2.758 173.815 176.600 -0.046 0.000 0.939 36 K CA -1.942 54.318 56.287 -0.044 0.000 0.809 36 K CB 2.179 34.645 32.500 -0.057 0.000 1.121 36 K HN 0.230 nan 8.250 nan 0.000 0.425 37 P HA -0.016 nan 4.420 nan 0.000 0.256 37 P C -0.253 177.047 177.300 -0.000 0.000 1.189 37 P CA -0.083 63.126 63.100 0.181 0.000 0.808 37 P CB 0.655 32.453 31.700 0.164 0.000 0.793 38 K N 2.557 122.858 120.400 -0.166 0.000 2.293 38 K HA -0.152 4.168 4.320 0.000 0.000 0.204 38 K C 0.690 177.341 176.600 0.086 0.000 1.045 38 K CA 1.562 57.643 56.287 -0.342 0.000 0.933 38 K CB -0.338 31.533 32.500 -1.048 0.000 0.736 38 K HN 0.697 nan 8.250 nan 0.000 0.463 39 D N -5.751 114.761 120.400 0.187 0.000 3.235 39 D HA 0.079 4.719 4.640 0.000 0.000 0.360 39 D C 1.190 177.621 176.300 0.218 0.000 1.465 39 D CA 0.062 54.209 54.000 0.244 0.000 0.874 39 D CB -0.478 40.534 40.800 0.353 0.000 1.465 39 D HN -0.120 nan 8.370 nan 0.000 0.533 40 G N -0.402 108.517 108.800 0.198 0.000 2.433 40 G HA2 -0.194 3.767 3.960 0.000 0.000 0.216 40 G HA3 -0.194 3.767 3.960 0.000 0.000 0.216 40 G C 1.237 176.279 174.900 0.238 0.000 1.186 40 G CA 2.064 47.272 45.100 0.180 0.000 0.779 40 G HN 0.525 nan 8.290 nan 0.000 0.543 41 T N 0.644 115.371 114.554 0.289 0.000 2.652 41 T HA -0.141 4.209 4.350 0.000 0.000 0.267 41 T C 2.061 177.017 174.700 0.427 0.000 1.039 41 T CA 1.629 63.950 62.100 0.368 0.000 1.153 41 T CB -0.378 68.613 68.868 0.206 0.000 0.863 41 T HN 0.226 nan 8.240 nan 0.000 0.428 42 D N 0.534 121.194 120.400 0.434 0.000 2.221 42 D HA -0.072 4.568 4.640 0.000 0.000 0.204 42 D C 2.362 178.918 176.300 0.427 0.000 0.982 42 D CA 0.809 55.085 54.000 0.460 0.000 0.857 42 D CB -0.092 40.925 40.800 0.361 0.000 0.934 42 D HN 0.213 nan 8.370 nan 0.000 0.475 43 R N -0.338 120.351 120.500 0.316 0.000 2.073 43 R HA -0.100 4.240 4.340 0.000 0.000 0.234 43 R C 2.565 179.014 176.300 0.248 0.000 1.134 43 R CA 1.214 57.468 56.100 0.256 0.000 0.952 43 R CB -0.825 29.582 30.300 0.178 0.000 0.850 43 R HN 0.319 nan 8.270 nan 0.000 0.433 44 c N 0.028 118.754 118.600 0.210 0.000 2.385 44 c HA -0.236 4.334 4.570 0.000 0.000 0.275 44 c C 3.023 177.183 174.090 0.117 0.000 1.207 44 c CA 0.534 56.903 56.329 0.066 0.000 1.760 44 c CB -1.180 41.276 42.510 -0.089 0.000 2.051 44 c HN 0.606 nan 8.230 nan 0.000 0.467 45 c N -0.078 118.723 118.600 0.335 0.000 2.436 45 c HA -0.121 4.449 4.570 0.000 0.000 0.277 45 c C 2.428 176.641 174.090 0.206 0.000 1.241 45 c CA 1.201 57.749 56.329 0.364 0.000 1.721 45 c CB -1.679 41.129 42.510 0.497 0.000 2.043 45 c HN 0.677 nan 8.230 nan 0.000 0.472 46 F N 2.405 122.329 119.950 -0.043 0.000 2.043 46 F HA -0.231 4.296 4.527 0.000 0.000 0.297 46 F C 2.191 177.848 175.800 -0.238 0.000 1.118 46 F CA 2.367 60.086 58.000 -0.469 0.000 1.202 46 F CB -0.902 37.572 39.000 -0.877 0.000 0.965 46 F HN 0.102 nan 8.300 nan 0.000 0.482 47 V N 0.914 120.622 119.914 -0.343 0.000 2.282 47 V HA -0.390 3.731 4.120 0.000 0.000 0.249 47 V C 2.655 178.555 176.094 -0.323 0.000 1.057 47 V CA 2.445 64.508 62.300 -0.394 0.000 1.032 47 V CB -1.406 30.335 31.823 -0.136 0.000 0.645 47 V HN 0.602 nan 8.190 nan 0.000 0.447 48 H N 0.446 119.341 119.070 -0.292 0.000 2.387 48 H HA -0.190 4.366 4.556 0.000 0.000 0.299 48 H C 2.099 177.196 175.328 -0.384 0.000 1.099 48 H CA 2.039 57.874 56.048 -0.355 0.000 1.315 48 H CB 0.023 29.589 29.762 -0.327 0.000 1.380 48 H HN 0.484 nan 8.280 nan 0.000 0.513 49 D N 0.268 120.497 120.400 -0.286 0.000 2.084 49 D HA -0.149 4.492 4.640 0.000 0.000 0.194 49 D C 2.606 178.722 176.300 -0.307 0.000 0.990 49 D CA 1.215 55.061 54.000 -0.256 0.000 0.826 49 D CB -0.980 39.735 40.800 -0.142 0.000 0.971 49 D HN 0.362 nan 8.370 nan 0.000 0.453 50 c N 0.738 119.067 118.600 -0.453 0.000 2.398 50 c HA -0.206 4.364 4.570 0.000 0.000 0.276 50 c C 3.056 176.993 174.090 -0.254 0.000 1.222 50 c CA 0.301 56.394 56.329 -0.393 0.000 1.746 50 c CB -1.043 41.138 42.510 -0.549 0.000 2.039 50 c HN 0.488 nan 8.230 nan 0.000 0.470 51 c N -0.269 118.163 118.600 -0.280 0.000 2.396 51 c HA -0.181 4.389 4.570 0.000 0.000 0.281 51 c C 2.538 176.575 174.090 -0.089 0.000 1.208 51 c CA 1.204 57.411 56.329 -0.202 0.000 1.754 51 c CB -1.557 40.791 42.510 -0.271 0.000 2.044 51 c HN 0.669 nan 8.230 nan 0.000 0.449 52 Y N 1.474 121.548 120.300 -0.376 0.000 2.556 52 Y HA -0.009 4.541 4.550 0.000 0.000 0.290 52 Y C 2.403 178.196 175.900 -0.178 0.000 1.149 52 Y CA 1.033 58.964 58.100 -0.281 0.000 1.329 52 Y CB -1.449 36.835 38.460 -0.294 0.000 0.975 52 Y HN 0.512 nan 8.280 nan 0.000 0.561 53 G N 0.100 108.885 108.800 -0.026 0.000 2.434 53 G HA2 -0.205 3.755 3.960 0.000 0.000 0.214 53 G HA3 -0.205 3.755 3.960 0.000 0.000 0.214 53 G C 1.864 176.735 174.900 -0.048 0.000 1.202 53 G CA 0.421 45.495 45.100 -0.044 0.000 0.788 53 G HN 0.149 nan 8.290 nan 0.000 0.539 54 R N 0.196 120.657 120.500 -0.065 0.000 2.113 54 R HA -0.037 4.303 4.340 0.000 0.000 0.244 54 R C 1.534 177.798 176.300 -0.059 0.000 1.142 54 R CA 0.320 56.383 56.100 -0.060 0.000 0.953 54 R CB -1.525 28.734 30.300 -0.069 0.000 0.860 54 R HN 0.248 nan 8.270 nan 0.000 0.438 55 L N 3.733 124.912 121.223 -0.073 0.000 3.240 55 L HA -0.000 4.340 4.340 0.000 0.000 0.241 55 L C 0.873 177.699 176.870 -0.074 0.000 1.473 55 L CA -0.048 54.739 54.840 -0.089 0.000 1.114 55 L CB -2.282 39.692 42.059 -0.142 0.000 1.479 55 L HN -0.068 nan 8.230 nan 0.000 0.451 68 T N -1.660 112.745 114.554 -0.247 0.000 2.896 68 T HA -0.209 4.141 4.350 0.000 0.000 0.270 68 T C 1.306 175.783 174.700 -0.371 0.000 1.104 68 T CA 1.260 63.048 62.100 -0.520 0.000 1.115 68 T CB -0.070 68.158 68.868 -1.066 0.000 0.843 68 T HN 0.403 nan 8.240 nan 0.000 0.523 69 K N 0.164 120.495 120.400 -0.114 0.000 2.202 69 K HA 0.124 4.444 4.320 0.000 0.000 0.201 69 K C 2.603 179.238 176.600 0.058 0.000 1.051 69 K CA 1.036 57.353 56.287 0.050 0.000 0.977 69 K CB 0.064 32.621 32.500 0.094 0.000 0.792 69 K HN 0.458 nan 8.250 nan 0.000 0.469 70 S N 0.288 116.001 115.700 0.022 0.000 2.505 70 S HA -0.016 4.455 4.470 0.000 0.000 0.216 70 S C 0.246 174.855 174.600 0.015 0.000 1.018 70 S CA -0.158 58.057 58.200 0.025 0.000 0.911 70 S CB 0.184 63.397 63.200 0.021 0.000 0.818 70 S HN 0.056 nan 8.310 nan 0.000 0.497 71 D N 2.340 122.747 120.400 0.011 0.000 2.368 71 D HA 0.150 4.791 4.640 0.000 0.000 0.268 71 D C -0.383 175.945 176.300 0.046 0.000 1.298 71 D CA 0.065 54.080 54.000 0.025 0.000 0.938 71 D CB -0.109 40.703 40.800 0.020 0.000 1.101 71 D HN 0.370 nan 8.370 nan 0.000 0.509 72 I N 5.247 125.818 120.570 0.002 0.000 2.598 72 I HA 0.014 4.184 4.170 0.000 0.000 0.284 72 I C 0.371 176.499 176.117 0.019 0.000 1.140 72 I CA -0.043 61.217 61.300 -0.067 0.000 1.420 72 I CB 0.054 38.024 38.000 -0.050 0.000 1.387 72 I HN 0.297 nan 8.210 nan 0.000 0.553 73 Y N 2.965 123.309 120.300 0.074 0.000 2.772 73 Y HA 0.874 5.424 4.550 0.000 0.000 0.324 73 Y C -0.308 175.675 175.900 0.138 0.000 1.169 73 Y CA -1.669 56.478 58.100 0.078 0.000 1.198 73 Y CB 0.442 38.935 38.460 0.057 0.000 1.402 73 Y HN 0.418 nan 8.280 nan 0.000 0.577 74 S N 0.362 116.344 115.700 0.471 0.000 2.521 74 S HA 0.702 5.172 4.470 0.000 0.000 0.295 74 S C -1.721 173.151 174.600 0.454 0.000 1.098 74 S CA -0.744 57.656 58.200 0.333 0.000 0.999 74 S CB 1.265 64.554 63.200 0.148 0.000 1.034 74 S HN 0.914 nan 8.310 nan 0.000 0.483 75 Y N -0.848 119.566 120.300 0.190 0.000 2.624 75 Y HA 0.821 5.371 4.550 0.000 0.000 0.334 75 Y C -0.711 175.252 175.900 0.104 0.000 1.155 75 Y CA -1.056 57.139 58.100 0.158 0.000 1.046 75 Y CB 0.617 39.218 38.460 0.236 0.000 1.316 75 Y HN 0.801 nan 8.280 nan 0.000 0.457 76 S N 2.173 117.834 115.700 -0.066 0.000 2.745 76 S HA 0.832 5.302 4.470 0.000 0.000 0.306 76 S C -1.859 172.741 174.600 0.000 0.000 1.137 76 S CA -0.950 57.151 58.200 -0.164 0.000 0.900 76 S CB 2.090 65.253 63.200 -0.061 0.000 1.176 76 S HN 1.085 nan 8.310 nan 0.000 0.520 77 L N 0.923 122.143 121.223 -0.006 0.000 2.427 77 L HA 0.592 4.932 4.340 0.000 0.000 0.264 77 L C -0.813 176.092 176.870 0.057 0.000 0.989 77 L CA -0.197 54.684 54.840 0.068 0.000 0.865 77 L CB 1.171 43.267 42.059 0.062 0.000 1.209 77 L HN 0.810 nan 8.230 nan 0.000 0.430 78 K N 3.104 123.559 120.400 0.093 0.000 2.259 78 K HA 0.345 4.665 4.320 0.000 0.000 0.252 78 K C 0.045 176.735 176.600 0.150 0.000 0.936 78 K CA -0.482 55.859 56.287 0.089 0.000 0.810 78 K CB 1.447 33.991 32.500 0.073 0.000 1.143 78 K HN 0.530 nan 8.250 nan 0.000 0.427 79 E N 1.439 121.712 120.200 0.121 0.000 2.494 79 E HA -0.279 4.071 4.350 0.000 0.000 0.249 79 E C 0.392 177.033 176.600 0.069 0.000 1.184 79 E CA 0.835 57.328 56.400 0.155 0.000 0.727 79 E CB -1.329 28.539 29.700 0.279 0.000 1.281 79 E HN 1.100 nan 8.360 nan 0.000 0.405 80 G N -1.449 107.345 108.800 -0.010 0.000 2.155 80 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 80 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 80 G C -0.323 174.440 174.900 -0.227 0.000 0.983 80 G CA 0.652 45.664 45.100 -0.147 0.000 0.676 80 G HN 0.331 nan 8.290 nan 0.000 0.528 81 Y N -0.565 119.754 120.300 0.031 0.000 2.393 81 Y HA 0.675 5.226 4.550 0.000 0.000 0.341 81 Y C 0.819 176.757 175.900 0.065 0.000 0.988 81 Y CA -1.196 56.926 58.100 0.036 0.000 1.078 81 Y CB 1.268 39.742 38.460 0.024 0.000 1.203 81 Y HN 0.108 nan 8.280 nan 0.000 0.453 82 I N 2.849 123.563 120.570 0.239 0.000 2.395 82 I HA 0.282 4.452 4.170 0.000 0.000 0.289 82 I C -0.130 176.103 176.117 0.195 0.000 1.023 82 I CA 0.117 61.559 61.300 0.236 0.000 1.350 82 I CB 1.033 39.158 38.000 0.208 0.000 1.409 82 I HN 0.570 nan 8.210 nan 0.000 0.507 83 T N 5.200 119.874 114.554 0.200 0.000 2.812 83 T HA 0.320 4.670 4.350 0.000 0.000 0.282 83 T C -0.498 174.304 174.700 0.170 0.000 0.990 83 T CA -0.346 61.832 62.100 0.131 0.000 0.960 83 T CB 0.824 69.746 68.868 0.089 0.000 0.948 83 T HN 0.507 nan 8.240 nan 0.000 0.438 84 c N 3.017 121.685 118.600 0.112 0.000 2.539 84 c HA 0.812 5.382 4.570 0.000 0.000 0.392 84 c C 1.423 175.569 174.090 0.095 0.000 1.269 84 c CA -0.345 56.058 56.329 0.123 0.000 2.250 84 c CB 0.198 42.706 42.510 -0.004 0.000 2.584 84 c HN 1.061 nan 8.230 nan 0.000 0.589 85 G N 1.719 110.591 108.800 0.120 0.000 2.667 85 G HA2 0.532 4.493 3.960 0.000 0.000 0.310 85 G HA3 0.532 4.493 3.960 0.000 0.000 0.310 85 G C -0.688 174.247 174.900 0.058 0.000 1.259 85 G CA -0.450 44.695 45.100 0.076 0.000 1.019 85 G HN 0.660 nan 8.290 nan 0.000 0.496 89 T N -0.687 113.878 114.554 0.019 0.000 2.930 89 T HA 0.149 4.499 4.350 0.000 0.000 0.306 89 T C 1.489 176.184 174.700 -0.009 0.000 1.045 89 T CA 0.676 62.778 62.100 0.004 0.000 1.134 89 T CB 1.214 70.085 68.868 0.004 0.000 0.961 89 T HN 0.728 nan 8.240 nan 0.000 0.545 90 N N 1.426 120.115 118.700 -0.019 0.000 2.073 90 N HA -0.248 4.492 4.740 0.000 0.000 0.199 90 N C 1.786 177.268 175.510 -0.046 0.000 1.023 90 N CA 2.240 55.271 53.050 -0.032 0.000 0.880 90 N CB -0.652 37.816 38.487 -0.032 0.000 1.052 90 N HN 0.782 nan 8.380 nan 0.000 0.449 91 c N 0.909 119.483 118.600 -0.044 0.000 2.367 91 c HA -0.133 4.437 4.570 0.000 0.000 0.276 91 c C 2.652 176.702 174.090 -0.067 0.000 1.195 91 c CA 1.122 57.414 56.329 -0.061 0.000 1.756 91 c CB -1.308 41.173 42.510 -0.048 0.000 2.046 91 c HN 0.588 nan 8.230 nan 0.000 0.453 92 E N 0.205 120.392 120.200 -0.022 0.000 2.051 92 E HA -0.195 4.155 4.350 0.000 0.000 0.192 92 E C 2.204 178.753 176.600 -0.085 0.000 0.991 92 E CA 1.490 57.902 56.400 0.019 0.000 0.799 92 E CB -0.243 29.522 29.700 0.108 0.000 0.748 92 E HN 0.720 nan 8.360 nan 0.000 0.449 93 E N 0.807 120.965 120.200 -0.069 0.000 2.085 93 E HA -0.252 4.098 4.350 0.000 0.000 0.194 93 E C 2.112 178.613 176.600 -0.165 0.000 0.994 93 E CA 0.895 57.231 56.400 -0.107 0.000 0.801 93 E CB -0.218 29.447 29.700 -0.059 0.000 0.743 93 E HN 0.145 nan 8.360 nan 0.000 0.453 94 Q N 1.037 120.755 119.800 -0.136 0.000 2.030 94 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 94 Q C 2.364 178.246 176.000 -0.196 0.000 0.986 94 Q CA 1.207 56.924 55.803 -0.143 0.000 0.843 94 Q CB -0.508 28.160 28.738 -0.117 0.000 0.904 94 Q HN 0.383 nan 8.270 nan 0.000 0.420 95 I N -0.555 119.876 120.570 -0.231 0.000 2.127 95 I HA -0.370 3.800 4.170 0.000 0.000 0.241 95 I C 2.589 178.451 176.117 -0.426 0.000 1.075 95 I CA 1.225 62.356 61.300 -0.280 0.000 1.334 95 I CB -0.493 37.376 38.000 -0.218 0.000 1.040 95 I HN 0.308 nan 8.210 nan 0.000 0.405 96 c N 1.193 119.303 118.600 -0.817 0.000 2.403 96 c HA -0.179 4.391 4.570 0.000 0.000 0.277 96 c C 2.797 176.560 174.090 -0.545 0.000 1.248 96 c CA 1.246 56.831 56.329 -1.239 0.000 1.762 96 c CB -1.043 40.783 42.510 -1.139 0.000 2.014 96 c HN 0.447 nan 8.230 nan 0.000 0.486 97 E N -0.424 119.573 120.200 -0.339 0.000 2.204 97 E HA -0.127 4.223 4.350 0.000 0.000 0.194 97 E C 2.241 178.728 176.600 -0.189 0.000 0.989 97 E CA 1.190 57.464 56.400 -0.210 0.000 0.824 97 E CB -0.573 29.036 29.700 -0.152 0.000 0.756 97 E HN 0.761 nan 8.360 nan 0.000 0.477 98 c N 1.237 119.727 118.600 -0.184 0.000 2.440 98 c HA -0.098 4.472 4.570 0.000 0.000 0.278 98 c C 2.074 176.061 174.090 -0.171 0.000 1.295 98 c CA 0.577 56.825 56.329 -0.135 0.000 1.738 98 c CB -0.561 41.933 42.510 -0.027 0.000 1.987 98 c HN 0.376 nan 8.230 nan 0.000 0.492 99 D N -0.133 120.101 120.400 -0.276 0.000 2.213 99 D HA -0.055 4.586 4.640 0.000 0.000 0.205 99 D C 2.346 178.469 176.300 -0.296 0.000 0.961 99 D CA 0.566 54.212 54.000 -0.591 0.000 0.853 99 D CB -0.486 40.096 40.800 -0.364 0.000 0.967 99 D HN 0.434 nan 8.370 nan 0.000 0.496 100 R N 0.889 121.269 120.500 -0.201 0.000 2.066 100 R HA -0.087 4.253 4.340 0.000 0.000 0.232 100 R C 2.055 178.296 176.300 -0.097 0.000 1.131 100 R CA 0.977 57.011 56.100 -0.110 0.000 0.955 100 R CB -0.178 30.064 30.300 -0.097 0.000 0.851 100 R HN 0.039 nan 8.270 nan 0.000 0.432 101 V N 0.925 120.762 119.914 -0.127 0.000 2.358 101 V HA -0.186 3.934 4.120 0.000 0.000 0.246 101 V C 2.543 178.526 176.094 -0.185 0.000 1.047 101 V CA 1.793 64.019 62.300 -0.124 0.000 1.035 101 V CB -0.886 30.868 31.823 -0.116 0.000 0.658 101 V HN 0.441 nan 8.190 nan 0.000 0.452 102 A N 0.411 123.083 122.820 -0.246 0.000 1.858 102 A HA -0.104 4.216 4.320 0.000 0.000 0.216 102 A C 2.483 179.721 177.584 -0.575 0.000 1.190 102 A CA 2.207 53.984 52.037 -0.433 0.000 0.617 102 A CB -0.986 17.765 19.000 -0.415 0.000 0.827 102 A HN 0.569 nan 8.150 nan 0.000 0.443 103 A N -0.421 122.306 122.820 -0.156 0.000 1.892 103 A HA -0.252 4.068 4.320 0.000 0.000 0.218 103 A C 1.954 179.456 177.584 -0.138 0.000 1.188 103 A CA 2.052 54.056 52.037 -0.056 0.000 0.631 103 A CB -0.673 18.390 19.000 0.105 0.000 0.822 103 A HN 0.619 nan 8.150 nan 0.000 0.447 104 E N -1.354 118.779 120.200 -0.112 0.000 2.265 104 E HA -0.165 4.185 4.350 0.000 0.000 0.196 104 E C 1.954 178.494 176.600 -0.101 0.000 0.996 104 E CA 0.933 57.289 56.400 -0.073 0.000 0.832 104 E CB -0.281 29.395 29.700 -0.039 0.000 0.756 104 E HN 0.682 nan 8.360 nan 0.000 0.491 105 c N -0.346 118.129 118.600 -0.208 0.000 2.476 105 c HA -0.085 4.485 4.570 0.000 0.000 0.278 105 c C 2.182 176.207 174.090 -0.109 0.000 1.274 105 c CA 0.306 56.516 56.329 -0.199 0.000 1.713 105 c CB -1.060 41.262 42.510 -0.313 0.000 2.039 105 c HN 0.401 nan 8.230 nan 0.000 0.484 106 F N 2.015 121.931 119.950 -0.057 0.000 2.126 106 F HA -0.048 4.479 4.527 0.000 0.000 0.299 106 F C 2.499 178.268 175.800 -0.051 0.000 1.096 106 F CA 1.909 59.865 58.000 -0.073 0.000 1.255 106 F CB -1.237 37.535 39.000 -0.380 0.000 0.997 106 F HN 0.279 nan 8.300 nan 0.000 0.479 107 R N 0.636 121.186 120.500 0.082 0.000 2.120 107 R HA -0.091 4.250 4.340 0.000 0.000 0.234 107 R C 2.099 178.419 176.300 0.033 0.000 1.123 107 R CA 1.284 57.400 56.100 0.027 0.000 0.975 107 R CB -0.395 29.894 30.300 -0.018 0.000 0.866 107 R HN 0.009 nan 8.270 nan 0.000 0.446 108 R N 0.279 120.800 120.500 0.035 0.000 2.153 108 R HA 0.091 4.431 4.340 0.000 0.000 0.218 108 R C 0.136 176.475 176.300 0.065 0.000 1.072 108 R CA 0.840 56.962 56.100 0.036 0.000 0.990 108 R CB -0.003 30.310 30.300 0.022 0.000 0.889 108 R HN 0.358 nan 8.270 nan 0.000 0.452 109 N N 0.936 119.701 118.700 0.107 0.000 2.635 109 N HA 0.085 4.825 4.740 0.000 0.000 0.307 109 N C 0.898 176.508 175.510 0.167 0.000 1.433 109 N CA -0.006 53.128 53.050 0.140 0.000 0.973 109 N CB 0.939 39.535 38.487 0.182 0.000 1.304 109 N HN 0.141 nan 8.380 nan 0.000 0.507 110 L N 0.355 121.648 121.223 0.117 0.000 2.145 110 L HA -0.077 4.263 4.340 0.000 0.000 0.201 110 L C 1.222 178.156 176.870 0.106 0.000 1.075 110 L CA 1.201 56.101 54.840 0.100 0.000 0.773 110 L CB -0.125 41.948 42.059 0.024 0.000 0.936 110 L HN 0.134 nan 8.230 nan 0.000 0.451 111 D N -2.022 118.421 120.400 0.071 0.000 2.403 111 D HA -0.139 4.502 4.640 0.000 0.000 0.227 111 D C 1.075 177.418 176.300 0.072 0.000 0.995 111 D CA 0.704 54.739 54.000 0.060 0.000 0.928 111 D CB -0.318 40.504 40.800 0.038 0.000 0.887 111 D HN 0.119 nan 8.370 nan 0.000 0.529 112 T N -1.500 113.116 114.554 0.104 0.000 3.091 112 T HA 0.036 4.387 4.350 0.000 0.000 0.277 112 T C -0.293 174.479 174.700 0.120 0.000 0.996 112 T CA -0.608 61.545 62.100 0.087 0.000 0.897 112 T CB -0.326 68.595 68.868 0.088 0.000 1.109 112 T HN 0.197 nan 8.240 nan 0.000 0.534 113 Y N 3.749 124.066 120.300 0.029 0.000 2.605 113 Y HA 0.232 4.783 4.550 0.000 0.000 0.336 113 Y C 0.370 176.317 175.900 0.078 0.000 1.111 113 Y CA -0.835 57.293 58.100 0.046 0.000 1.422 113 Y CB 0.090 38.535 38.460 -0.025 0.000 1.193 113 Y HN -0.048 nan 8.280 nan 0.000 0.526 114 N N 5.574 124.120 118.700 -0.256 0.000 2.439 114 N HA -0.009 4.731 4.740 0.000 0.000 0.243 114 N C 0.508 175.782 175.510 -0.393 0.000 1.088 114 N CA 0.273 53.081 53.050 -0.404 0.000 0.940 114 N CB 0.180 38.081 38.487 -0.975 0.000 1.180 114 N HN 0.851 nan 8.380 nan 0.000 0.505 115 N N 1.677 120.278 118.700 -0.165 0.000 2.205 115 N HA -0.103 4.637 4.740 0.000 0.000 0.186 115 N C 1.597 177.062 175.510 -0.075 0.000 1.015 115 N CA 1.460 54.500 53.050 -0.016 0.000 0.862 115 N CB 0.019 38.583 38.487 0.128 0.000 0.986 115 N HN 0.619 nan 8.380 nan 0.000 0.429 116 G N -1.610 107.137 108.800 -0.088 0.000 2.598 116 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 116 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 116 G C 0.617 175.548 174.900 0.051 0.000 1.131 116 G CA 0.226 45.318 45.100 -0.012 0.000 0.785 116 G HN 0.306 nan 8.290 nan 0.000 0.539 117 Y N -0.109 119.950 120.300 -0.401 0.000 2.490 117 Y HA 0.381 4.932 4.550 0.000 0.000 0.281 117 Y C 1.572 177.005 175.900 -0.778 0.000 1.174 117 Y CA -1.186 56.524 58.100 -0.651 0.000 1.295 117 Y CB -0.236 37.542 38.460 -1.137 0.000 1.062 117 Y HN 0.087 nan 8.280 nan 0.000 0.522 118 M N -0.609 118.738 119.600 -0.423 0.000 2.238 118 M HA 0.082 4.562 4.480 0.000 0.000 0.347 118 M C -0.104 176.019 176.300 -0.295 0.000 1.173 118 M CA 0.277 55.306 55.300 -0.450 0.000 1.147 118 M CB 0.155 32.443 32.600 -0.521 0.000 1.547 118 M HN 0.277 nan 8.290 nan 0.000 0.455 119 F N 1.484 121.446 119.950 0.020 0.000 3.048 119 F HA -0.301 4.226 4.527 0.000 0.000 0.287 119 F C -0.228 175.513 175.800 -0.099 0.000 0.796 119 F CA 0.563 58.510 58.000 -0.088 0.000 1.111 119 F CB -3.197 35.729 39.000 -0.123 0.000 1.320 119 F HN 0.587 nan 8.300 nan 0.000 0.430 120 Y N 3.387 123.623 120.300 -0.108 0.000 2.745 120 Y HA 0.199 4.749 4.550 0.000 0.000 0.335 120 Y C 1.200 177.019 175.900 -0.135 0.000 1.212 120 Y CA -0.412 57.589 58.100 -0.166 0.000 1.535 120 Y CB 0.242 38.506 38.460 -0.327 0.000 1.220 120 Y HN 0.021 nan 8.280 nan 0.000 0.531 121 R N 5.134 125.401 120.500 -0.388 0.000 2.537 121 R HA -0.088 4.252 4.340 0.000 0.000 0.281 121 R C -0.104 176.089 176.300 -0.177 0.000 0.988 121 R CA 0.151 56.088 56.100 -0.271 0.000 1.077 121 R CB 0.147 30.265 30.300 -0.303 0.000 0.932 121 R HN 0.789 nan 8.270 nan 0.000 0.409 125 K N 1.512 121.799 120.400 -0.188 0.000 2.574 125 K HA 0.206 4.526 4.320 0.000 0.000 0.193 125 K C 0.298 176.916 176.600 0.030 0.000 1.035 125 K CA 0.863 57.045 56.287 -0.176 0.000 0.982 125 K CB -0.515 31.668 32.500 -0.527 0.000 0.795 125 K HN 0.376 nan 8.250 nan 0.000 0.491 126 c N 1.998 120.626 118.600 0.047 0.000 2.271 126 c HA 0.133 4.703 4.570 0.000 0.000 0.364 126 c C 0.302 174.384 174.090 -0.013 0.000 1.337 126 c CA -0.607 55.748 56.329 0.042 0.000 1.753 126 c CB -1.591 40.918 42.510 -0.002 0.000 2.123 126 c HN 0.258 nan 8.230 nan 0.000 0.577 127 T N 4.019 118.566 114.554 -0.011 0.000 2.992 127 T HA 0.269 4.619 4.350 0.000 0.000 0.299 127 T C 0.101 174.795 174.700 -0.011 0.000 1.027 127 T CA 0.488 62.579 62.100 -0.015 0.000 1.001 127 T CB -0.316 68.540 68.868 -0.019 0.000 1.005 127 T HN 0.708 nan 8.240 nan 0.000 0.599 128 E N 0.865 121.059 120.200 -0.011 0.000 2.396 128 E HA 0.147 4.497 4.350 0.000 0.000 0.280 128 E C -1.251 175.349 176.600 0.001 0.000 1.065 128 E CA -0.971 55.425 56.400 -0.007 0.000 0.831 128 E CB 0.460 30.152 29.700 -0.014 0.000 1.272 128 E HN 0.062 nan 8.360 nan 0.000 0.443 129 T N 2.194 116.753 114.554 0.008 0.000 2.751 129 T HA 0.145 4.496 4.350 0.000 0.000 0.279 129 T C 0.169 174.886 174.700 0.029 0.000 0.941 129 T CA 0.222 62.334 62.100 0.020 0.000 1.192 129 T CB -0.189 68.690 68.868 0.018 0.000 0.883 129 T HN 0.422 nan 8.240 nan 0.000 0.534 130 S N 3.518 119.250 115.700 0.052 0.000 2.553 130 S HA -0.033 4.437 4.470 0.000 0.000 0.293 130 S C 0.627 175.277 174.600 0.083 0.000 1.296 130 S CA -0.417 57.842 58.200 0.097 0.000 1.046 130 S CB 0.485 63.778 63.200 0.155 0.000 0.810 130 S HN 0.800 nan 8.310 nan 0.000 0.505 131 E N 0.316 120.554 120.200 0.063 0.000 2.416 131 E HA 0.099 4.449 4.350 0.000 0.000 0.254 131 E C -0.133 176.517 176.600 0.083 0.000 1.241 131 E CA -0.305 56.066 56.400 -0.048 0.000 0.969 131 E CB 0.466 29.928 29.700 -0.396 0.000 0.999 131 E HN 0.593 nan 8.360 nan 0.000 0.481 132 E N 0.526 120.787 120.200 0.102 0.000 2.166 132 E HA 0.227 4.577 4.350 0.000 0.000 0.275 132 E C -1.182 175.614 176.600 0.327 0.000 0.941 132 E CA -0.611 55.898 56.400 0.182 0.000 0.784 132 E CB 0.873 30.633 29.700 0.100 0.000 1.115 132 E HN 0.523 nan 8.360 nan 0.000 0.399 133 c N 0.000 118.758 118.600 0.264 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.390 56.329 0.102 0.000 1.963 133 c CB 0.000 42.469 42.510 -0.068 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568