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 1a7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GWEIPEPYVW DESFRVFYEQ LDEEHKKIFK GIFDCIRDNS APNLATLVKV DATA SEQUENCE TTNHFTHEEA MMDAAKYSEV VPHKKMHKDF LEKIGGLSAP VDAKNVDYCK DATA SEQUENCE EWLVNHIKGT DFKYKGKL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.779 174.900 -0.201 0.000 0.946 1 G CA 0.000 44.959 45.100 -0.235 0.000 0.502 2 W N 0.015 121.275 121.300 -0.067 0.000 2.079 2 W HA -0.054 nan 4.660 nan 0.000 0.354 2 W C -0.124 176.391 176.519 -0.006 0.000 1.302 2 W CA -0.312 56.992 57.345 -0.067 0.000 1.281 2 W CB 0.736 30.122 29.460 -0.124 0.000 1.165 2 W HN 0.276 8.691 8.180 0.392 0.000 0.603 3 E N 1.235 121.566 120.200 0.218 0.000 2.415 3 E HA -0.048 nan 4.350 nan 0.000 0.263 3 E C -0.617 176.130 176.600 0.245 0.000 0.995 3 E CA -0.155 56.348 56.400 0.171 0.000 0.915 3 E CB 0.517 30.289 29.700 0.120 0.000 0.951 3 E HN 0.026 8.514 8.360 0.214 0.000 0.449 4 I N 6.337 127.044 120.570 0.229 0.000 2.337 4 I HA 0.090 nan 4.170 nan 0.000 0.291 4 I C -1.724 174.564 176.117 0.285 0.000 1.046 4 I CA -4.465 57.017 61.300 0.304 0.000 1.324 4 I CB -0.731 37.426 38.000 0.262 0.000 1.409 4 I HN 0.116 8.432 8.210 0.178 0.000 0.494 5 P HA 0.007 nan 4.420 nan 0.000 0.268 5 P C -1.733 175.724 177.300 0.263 0.000 1.204 5 P CA -0.043 63.174 63.100 0.194 0.000 0.768 5 P CB 0.705 32.435 31.700 0.050 0.000 0.842 6 E N 1.586 121.899 120.200 0.188 0.000 2.255 6 E HA 0.184 nan 4.350 nan 0.000 0.256 6 E C -1.480 175.209 176.600 0.148 0.000 0.887 6 E CA -3.753 52.763 56.400 0.193 0.000 0.782 6 E CB 0.594 30.386 29.700 0.153 0.000 1.214 6 E HN -0.203 8.241 8.360 0.140 0.000 0.417 7 P HA -0.056 nan 4.420 nan 0.000 0.269 7 P C -2.045 175.439 177.300 0.307 0.000 1.217 7 P CA -0.490 62.772 63.100 0.269 0.000 0.783 7 P CB 0.970 32.840 31.700 0.283 0.000 0.898 8 Y N 1.076 121.575 120.300 0.331 0.000 2.594 8 Y HA -0.128 nan 4.550 nan 0.000 0.344 8 Y C -1.473 174.604 175.900 0.296 0.000 1.185 8 Y CA 0.075 58.376 58.100 0.334 0.000 1.565 8 Y CB -0.628 38.046 38.460 0.356 0.000 1.415 8 Y HN -0.056 8.627 8.280 0.672 0.000 0.488 9 V N -0.775 119.056 119.914 -0.139 0.000 2.962 9 V HA 0.336 nan 4.120 nan 0.000 0.313 9 V C -1.964 173.700 176.094 -0.718 0.000 1.099 9 V CA -4.154 57.972 62.300 -0.289 0.000 0.971 9 V CB 2.660 34.346 31.823 -0.229 0.000 1.028 9 V HN -0.671 7.428 8.190 -0.151 0.000 0.430 10 W N 2.974 123.586 121.300 -1.146 0.000 2.137 10 W HA -0.103 nan 4.660 nan 0.000 0.344 10 W C -0.975 175.176 176.519 -0.613 0.000 1.286 10 W CA 1.300 57.782 57.345 -1.437 0.000 1.240 10 W CB 0.672 29.575 29.460 -0.929 0.000 1.141 10 W HN 0.131 8.056 8.180 -0.424 0.000 0.579 11 D N 1.601 121.497 120.400 -0.840 0.000 2.579 11 D HA 0.038 nan 4.640 nan 0.000 0.257 11 D C -0.436 175.091 176.300 -1.287 0.000 1.176 11 D CA -1.352 52.282 54.000 -0.609 0.000 0.914 11 D CB 2.378 43.008 40.800 -0.284 0.000 1.431 11 D HN -0.599 7.103 8.370 -1.114 0.000 0.454 12 E N -1.018 118.727 120.200 -0.758 0.000 2.331 12 E HA -0.326 nan 4.350 nan 0.000 0.199 12 E C 1.972 178.281 176.600 -0.485 0.000 1.008 12 E CA 3.110 59.138 56.400 -0.620 0.000 0.843 12 E CB -0.314 29.267 29.700 -0.199 0.000 0.761 12 E HN 0.523 8.656 8.360 -0.378 0.000 0.507 13 S N 1.311 116.749 115.700 -0.437 0.000 2.442 13 S HA -0.234 nan 4.470 nan 0.000 0.236 13 S C 1.154 175.489 174.600 -0.443 0.000 1.007 13 S CA 2.689 60.656 58.200 -0.387 0.000 0.965 13 S CB -0.188 62.748 63.200 -0.440 0.000 0.773 13 S HN -0.009 8.336 8.310 -0.418 -0.285 0.504 14 F N -0.732 118.913 119.950 -0.508 0.000 2.797 14 F HA -0.004 nan 4.527 nan 0.000 0.302 14 F C -0.572 175.236 175.800 0.013 0.000 1.130 14 F CA 0.581 58.400 58.000 -0.303 0.000 1.387 14 F CB 0.231 38.858 39.000 -0.623 0.000 1.107 14 F HN -0.589 7.301 8.300 -0.628 0.033 0.577 15 R N 0.782 121.257 120.500 -0.041 0.000 2.585 15 R HA -0.249 nan 4.340 nan 0.000 0.275 15 R C 0.281 176.454 176.300 -0.210 0.000 1.018 15 R CA 1.015 57.085 56.100 -0.050 0.000 1.072 15 R CB 0.450 30.458 30.300 -0.486 0.000 0.953 15 R HN -0.800 7.118 8.270 -0.294 0.176 0.419 16 V N -2.424 117.480 119.914 -0.016 0.000 3.578 16 V HA 0.272 nan 4.120 nan 0.000 0.290 16 V C -0.465 175.681 176.094 0.087 0.000 1.376 16 V CA -1.573 60.792 62.300 0.109 0.000 1.083 16 V CB 0.248 32.379 31.823 0.513 0.000 0.911 16 V HN 0.425 9.247 8.190 0.142 -0.547 0.433 17 F N -2.749 117.178 119.950 -0.038 0.000 3.071 17 F HA -0.422 nan 4.527 nan 0.000 0.295 17 F C -0.697 174.808 175.800 -0.491 0.000 0.919 17 F CA 1.386 59.252 58.000 -0.224 0.000 1.050 17 F CB -2.582 36.235 39.000 -0.306 0.000 1.040 17 F HN -0.467 7.675 8.300 -0.488 -0.135 0.692 18 Y N -2.059 118.330 120.300 0.148 0.000 2.344 18 Y HA 0.136 nan 4.550 nan 0.000 0.328 18 Y C -0.486 175.436 175.900 0.036 0.000 1.067 18 Y CA -1.737 56.413 58.100 0.084 0.000 1.247 18 Y CB 1.033 39.526 38.460 0.054 0.000 1.113 18 Y HN -0.481 8.112 8.280 0.107 -0.249 0.465 19 E N 5.104 125.384 120.200 0.135 0.000 2.086 19 E HA -0.394 nan 4.350 nan 0.000 0.200 19 E C 2.077 178.700 176.600 0.039 0.000 1.012 19 E CA 3.794 60.227 56.400 0.056 0.000 0.812 19 E CB -0.160 29.566 29.700 0.044 0.000 0.743 19 E HN 0.338 8.782 8.360 0.140 0.000 0.453 20 Q N -1.607 118.241 119.800 0.081 0.000 2.167 20 Q HA -0.158 nan 4.340 nan 0.000 0.202 20 Q C 2.914 178.952 176.000 0.062 0.000 0.970 20 Q CA 2.849 58.705 55.803 0.088 0.000 0.855 20 Q CB -0.368 28.488 28.738 0.197 0.000 0.911 20 Q HN 0.290 8.627 8.270 0.112 0.000 0.438 21 L N -0.125 121.118 121.223 0.033 0.000 2.109 21 L HA -0.350 nan 4.340 nan 0.000 0.207 21 L C 1.933 178.668 176.870 -0.225 0.000 1.086 21 L CA 2.731 57.542 54.840 -0.048 0.000 0.760 21 L CB -0.520 41.558 42.059 0.031 0.000 0.910 21 L HN -0.534 7.739 8.230 0.073 0.000 0.437 22 D N 0.145 120.513 120.400 -0.053 0.000 2.117 22 D HA -0.267 nan 4.640 nan 0.000 0.198 22 D C 2.621 178.789 176.300 -0.220 0.000 0.982 22 D CA 4.267 58.247 54.000 -0.034 0.000 0.828 22 D CB -0.431 40.370 40.800 0.003 0.000 0.967 22 D HN 0.288 8.676 8.370 0.030 0.000 0.464 23 E N -0.022 120.062 120.200 -0.192 0.000 2.110 23 E HA -0.308 nan 4.350 nan 0.000 0.193 23 E C 2.441 178.949 176.600 -0.152 0.000 0.988 23 E CA 3.291 59.565 56.400 -0.210 0.000 0.804 23 E CB -0.107 29.519 29.700 -0.123 0.000 0.745 23 E HN 0.010 8.300 8.360 -0.118 0.000 0.458 24 E N -0.297 119.838 120.200 -0.108 0.000 2.077 24 E HA -0.378 nan 4.350 nan 0.000 0.193 24 E C 2.540 179.063 176.600 -0.128 0.000 0.989 24 E CA 3.204 59.547 56.400 -0.096 0.000 0.800 24 E CB -0.097 29.594 29.700 -0.015 0.000 0.746 24 E HN -0.138 7.996 8.360 -0.088 0.173 0.452 25 H N -0.367 118.597 119.070 -0.177 0.000 2.321 25 H HA -0.323 nan 4.556 nan 0.000 0.300 25 H C 2.504 177.898 175.328 0.109 0.000 1.087 25 H CA 2.482 58.521 56.048 -0.016 0.000 1.319 25 H CB 0.127 30.031 29.762 0.237 0.000 1.379 25 H HN 0.030 7.977 8.280 -0.260 0.176 0.501 26 K N -0.716 119.646 120.400 -0.063 0.000 2.074 26 K HA -0.427 nan 4.320 nan 0.000 0.209 26 K C 2.316 178.925 176.600 0.014 0.000 1.048 26 K CA 3.670 59.846 56.287 -0.185 0.000 0.926 26 K CB -0.173 32.017 32.500 -0.517 0.000 0.713 26 K HN 0.164 8.268 8.250 -0.244 0.000 0.444 27 K N -1.362 119.034 120.400 -0.007 0.000 2.211 27 K HA -0.231 nan 4.320 nan 0.000 0.203 27 K C 2.669 179.318 176.600 0.081 0.000 1.050 27 K CA 2.924 59.228 56.287 0.028 0.000 0.945 27 K CB -0.143 32.359 32.500 0.004 0.000 0.732 27 K HN -0.371 7.769 8.250 -0.049 0.080 0.451 28 I N 0.329 120.954 120.570 0.092 0.000 2.353 28 I HA -0.443 nan 4.170 nan 0.000 0.248 28 I C 1.638 177.825 176.117 0.117 0.000 1.119 28 I CA 3.743 65.090 61.300 0.079 0.000 1.417 28 I CB -0.251 37.776 38.000 0.046 0.000 1.078 28 I HN -0.534 7.639 8.210 0.090 0.091 0.421 29 F N 0.070 120.074 119.950 0.089 0.000 2.095 29 F HA -0.551 nan 4.527 nan 0.000 0.298 29 F C 1.767 177.684 175.800 0.196 0.000 1.104 29 F CA 4.939 62.993 58.000 0.092 0.000 1.232 29 F CB -0.463 38.473 39.000 -0.107 0.000 0.987 29 F HN -0.254 8.248 8.300 0.337 0.000 0.475 30 K N -0.625 119.949 120.400 0.290 0.000 2.057 30 K HA -0.305 nan 4.320 nan 0.000 0.207 30 K C 2.491 179.260 176.600 0.282 0.000 1.049 30 K CA 2.526 58.959 56.287 0.243 0.000 0.931 30 K CB -0.886 31.679 32.500 0.109 0.000 0.714 30 K HN -0.141 8.257 8.250 0.246 0.000 0.440 31 G N -1.317 107.599 108.800 0.194 0.000 2.446 31 G HA2 -0.280 nan 3.960 nan 0.000 0.217 31 G HA3 -0.280 nan 3.960 nan 0.000 0.217 31 G C 1.472 176.465 174.900 0.155 0.000 1.168 31 G CA 2.127 47.311 45.100 0.141 0.000 0.771 31 G HN 0.087 8.295 8.290 0.166 0.182 0.551 32 I N 2.538 123.228 120.570 0.199 0.000 2.252 32 I HA -0.457 nan 4.170 nan 0.000 0.245 32 I C 1.117 177.351 176.117 0.195 0.000 1.102 32 I CA 3.690 65.081 61.300 0.152 0.000 1.385 32 I CB 0.039 38.121 38.000 0.137 0.000 1.064 32 I HN -0.203 8.142 8.210 0.226 0.000 0.414 33 F N 1.088 121.171 119.950 0.221 0.000 2.120 33 F HA -0.597 nan 4.527 nan 0.000 0.300 33 F C 1.271 177.134 175.800 0.105 0.000 1.095 33 F CA 4.300 62.420 58.000 0.201 0.000 1.249 33 F CB 0.018 39.161 39.000 0.239 0.000 0.995 33 F HN 0.326 8.983 8.300 0.595 0.000 0.480 34 D N -0.800 119.695 120.400 0.158 0.000 2.117 34 D HA -0.238 nan 4.640 nan 0.000 0.198 34 D C 2.476 178.747 176.300 -0.047 0.000 0.982 34 D CA 3.443 57.455 54.000 0.021 0.000 0.828 34 D CB -0.454 40.412 40.800 0.110 0.000 0.967 34 D HN 0.214 8.778 8.370 0.323 0.000 0.464 35 C N -0.485 118.808 119.300 -0.012 0.000 2.411 35 C HA -0.219 nan 4.460 nan 0.000 0.279 35 C C 1.629 176.575 174.990 -0.074 0.000 1.288 35 C CA 3.404 62.399 59.018 -0.037 0.000 1.764 35 C CB -1.264 26.462 27.740 -0.024 0.000 1.974 35 C HN -0.250 8.001 8.230 0.036 0.000 0.498 36 I N -1.268 119.239 120.570 -0.106 0.000 2.179 36 I HA -0.368 nan 4.170 nan 0.000 0.242 36 I C 1.177 177.200 176.117 -0.158 0.000 1.088 36 I CA 2.785 64.006 61.300 -0.131 0.000 1.357 36 I CB 0.176 38.087 38.000 -0.148 0.000 1.051 36 I HN -0.016 8.043 8.210 -0.091 0.095 0.409 37 R N -3.567 116.789 120.500 -0.241 0.000 2.210 37 R HA -0.079 nan 4.340 nan 0.000 0.203 37 R C 0.111 176.335 176.300 -0.125 0.000 1.010 37 R CA 1.061 57.030 56.100 -0.218 0.000 1.008 37 R CB 0.892 30.979 30.300 -0.355 0.000 0.923 37 R HN -0.659 7.428 8.270 -0.306 0.000 0.469 38 D N -0.038 120.302 120.400 -0.100 0.000 2.328 38 D HA 0.114 nan 4.640 nan 0.000 0.243 38 D C -2.032 174.239 176.300 -0.048 0.000 1.324 38 D CA -0.341 53.624 54.000 -0.059 0.000 0.966 38 D CB 1.256 42.031 40.800 -0.041 0.000 1.324 38 D HN -0.078 8.225 8.370 -0.113 0.000 0.549 39 N N 5.414 124.087 118.700 -0.046 0.000 3.298 39 N HA 0.062 nan 4.740 nan 0.000 0.292 39 N C -1.134 174.356 175.510 -0.034 0.000 1.271 39 N CA -1.208 51.816 53.050 -0.042 0.000 1.184 39 N CB -0.745 37.715 38.487 -0.044 0.000 1.452 39 N HN 0.186 8.539 8.380 -0.045 0.000 0.534 40 S N 1.079 116.761 115.700 -0.030 0.000 2.638 40 S HA 0.229 nan 4.470 nan 0.000 0.298 40 S C 0.623 175.207 174.600 -0.027 0.000 1.111 40 S CA -1.459 56.725 58.200 -0.026 0.000 1.027 40 S CB 3.441 66.629 63.200 -0.021 0.000 1.064 40 S HN -0.320 7.922 8.310 -0.030 0.050 0.525 41 A N 2.941 125.745 122.820 -0.026 0.000 1.908 41 A HA -0.082 nan 4.320 nan 0.000 0.218 41 A C -0.074 177.494 177.584 -0.026 0.000 1.181 41 A CA 3.824 55.843 52.037 -0.028 0.000 0.627 41 A CB -2.496 16.488 19.000 -0.026 0.000 0.818 41 A HN 0.823 8.958 8.150 -0.024 0.000 0.445 42 P HA -0.250 nan 4.420 nan 0.000 0.215 42 P C 1.853 179.143 177.300 -0.016 0.000 1.157 42 P CA 3.099 66.189 63.100 -0.017 0.000 0.868 42 P CB -0.384 31.309 31.700 -0.011 0.000 0.788 43 N N -1.866 116.825 118.700 -0.014 0.000 2.188 43 N HA -0.207 nan 4.740 nan 0.000 0.184 43 N C 2.373 177.872 175.510 -0.018 0.000 1.018 43 N CA 2.710 55.755 53.050 -0.008 0.000 0.858 43 N CB -0.359 38.124 38.487 -0.005 0.000 0.989 43 N HN -0.431 7.940 8.380 -0.015 0.000 0.426 44 L N 0.943 122.147 121.223 -0.031 0.000 2.046 44 L HA -0.252 nan 4.340 nan 0.000 0.208 44 L C 1.166 178.004 176.870 -0.053 0.000 1.077 44 L CA 3.266 58.078 54.840 -0.047 0.000 0.747 44 L CB -0.550 41.476 42.059 -0.056 0.000 0.896 44 L HN -0.198 8.014 8.230 -0.031 0.000 0.432 45 A N -2.068 120.725 122.820 -0.045 0.000 1.930 45 A HA -0.317 nan 4.320 nan 0.000 0.217 45 A C 2.045 179.605 177.584 -0.040 0.000 1.175 45 A CA 3.402 55.411 52.037 -0.046 0.000 0.627 45 A CB -0.888 18.090 19.000 -0.036 0.000 0.815 45 A HN 0.003 8.130 8.150 -0.038 0.000 0.443 46 T N 2.957 117.495 114.554 -0.027 0.000 2.746 46 T HA -0.271 nan 4.350 nan 0.000 0.267 46 T C 1.664 176.350 174.700 -0.023 0.000 1.039 46 T CA 4.820 66.909 62.100 -0.018 0.000 1.142 46 T CB -0.540 68.327 68.868 -0.002 0.000 0.866 46 T HN 0.146 8.372 8.240 -0.023 0.000 0.444 47 L N 1.022 122.230 121.223 -0.026 0.000 2.046 47 L HA -0.291 nan 4.340 nan 0.000 0.208 47 L C 1.366 178.192 176.870 -0.073 0.000 1.077 47 L CA 3.308 58.129 54.840 -0.031 0.000 0.747 47 L CB -0.302 41.739 42.059 -0.030 0.000 0.896 47 L HN 0.092 8.229 8.230 -0.024 0.078 0.432 48 V N -0.616 119.243 119.914 -0.092 0.000 2.358 48 V HA -0.556 nan 4.120 nan 0.000 0.246 48 V C 2.132 178.169 176.094 -0.096 0.000 1.047 48 V CA 4.796 67.024 62.300 -0.121 0.000 1.035 48 V CB -1.060 30.695 31.823 -0.112 0.000 0.658 48 V HN 0.044 8.104 8.190 -0.080 0.083 0.452 49 K N -0.492 119.869 120.400 -0.065 0.000 2.026 49 K HA -0.361 nan 4.320 nan 0.000 0.208 49 K C 2.071 178.642 176.600 -0.049 0.000 1.048 49 K CA 3.804 60.062 56.287 -0.048 0.000 0.929 49 K CB -0.154 32.327 32.500 -0.031 0.000 0.713 49 K HN -0.009 8.206 8.250 -0.057 0.000 0.439 50 V N -5.086 114.802 119.914 -0.044 0.000 2.548 50 V HA -0.192 nan 4.120 nan 0.000 0.249 50 V C 1.919 177.973 176.094 -0.066 0.000 1.055 50 V CA 4.005 66.287 62.300 -0.030 0.000 1.065 50 V CB -1.287 30.532 31.823 -0.007 0.000 0.681 50 V HN 0.337 8.503 8.190 -0.041 0.000 0.462 51 T N 2.889 117.356 114.554 -0.145 0.000 2.812 51 T HA -0.215 nan 4.350 nan 0.000 0.264 51 T C 1.819 176.241 174.700 -0.462 0.000 1.042 51 T CA 5.295 67.176 62.100 -0.365 0.000 1.140 51 T CB -0.566 68.096 68.868 -0.343 0.000 0.870 51 T HN 0.171 8.339 8.240 -0.119 0.000 0.445 52 T N 4.406 118.828 114.554 -0.219 0.000 2.746 52 T HA -0.319 nan 4.350 nan 0.000 0.267 52 T C 1.551 176.242 174.700 -0.016 0.000 1.039 52 T CA 5.168 67.219 62.100 -0.082 0.000 1.142 52 T CB -0.560 68.290 68.868 -0.029 0.000 0.866 52 T HN 0.124 8.265 8.240 -0.164 0.000 0.444 53 N N 1.347 120.037 118.700 -0.016 0.000 2.084 53 N HA -0.341 nan 4.740 nan 0.000 0.190 53 N C 1.542 177.107 175.510 0.092 0.000 1.030 53 N CA 3.338 56.406 53.050 0.030 0.000 0.849 53 N CB 0.213 38.713 38.487 0.021 0.000 1.012 53 N HN -0.290 8.065 8.380 -0.041 0.000 0.423 54 H N 1.673 120.741 119.070 -0.005 0.000 2.321 54 H HA -0.274 nan 4.556 nan 0.000 0.300 54 H C 2.349 177.810 175.328 0.223 0.000 1.087 54 H CA 3.684 59.783 56.048 0.085 0.000 1.319 54 H CB -0.087 29.700 29.762 0.041 0.000 1.379 54 H HN -0.200 8.127 8.280 0.079 0.000 0.501 55 F N -2.477 117.347 119.950 -0.210 0.000 2.134 55 F HA -0.190 nan 4.527 nan 0.000 0.299 55 F C 2.531 178.274 175.800 -0.096 0.000 1.097 55 F CA 1.820 59.620 58.000 -0.334 0.000 1.264 55 F CB -1.328 37.521 39.000 -0.251 0.000 1.001 55 F HN 0.093 8.338 8.300 -0.093 0.000 0.479 56 T N 2.398 117.056 114.554 0.173 0.000 2.746 56 T HA -0.366 nan 4.350 nan 0.000 0.267 56 T C 1.781 176.556 174.700 0.125 0.000 1.039 56 T CA 5.311 67.489 62.100 0.130 0.000 1.142 56 T CB -0.545 68.379 68.868 0.094 0.000 0.866 56 T HN 0.185 8.520 8.240 0.158 0.000 0.444 57 H N 2.238 121.301 119.070 -0.012 0.000 2.326 57 H HA -0.338 nan 4.556 nan 0.000 0.301 57 H C 1.673 176.947 175.328 -0.091 0.000 1.081 57 H CA 3.043 59.068 56.048 -0.038 0.000 1.334 57 H CB 0.413 30.169 29.762 -0.008 0.000 1.385 57 H HN -0.271 8.110 8.280 0.177 0.005 0.504 58 E N -0.858 119.252 120.200 -0.150 0.000 2.106 58 E HA -0.381 nan 4.350 nan 0.000 0.192 58 E C 2.300 178.775 176.600 -0.209 0.000 0.984 58 E CA 3.284 59.520 56.400 -0.275 0.000 0.806 58 E CB 0.018 29.587 29.700 -0.218 0.000 0.750 58 E HN 0.069 8.354 8.360 -0.124 0.000 0.458 59 E N -0.600 119.566 120.200 -0.057 0.000 2.106 59 E HA -0.303 nan 4.350 nan 0.000 0.192 59 E C 2.342 178.914 176.600 -0.047 0.000 0.984 59 E CA 2.749 59.126 56.400 -0.040 0.000 0.806 59 E CB -0.273 29.458 29.700 0.052 0.000 0.750 59 E HN -0.198 8.171 8.360 0.014 0.000 0.458 60 A N -0.304 122.507 122.820 -0.015 0.000 1.902 60 A HA -0.255 nan 4.320 nan 0.000 0.217 60 A C 2.217 179.764 177.584 -0.061 0.000 1.181 60 A CA 3.220 55.258 52.037 0.001 0.000 0.623 60 A CB -0.779 18.266 19.000 0.075 0.000 0.818 60 A HN 0.037 8.117 8.150 0.016 0.079 0.443 61 M N -1.865 117.638 119.600 -0.161 0.000 2.200 61 M HA -0.396 nan 4.480 nan 0.000 0.265 61 M C 2.425 178.565 176.300 -0.267 0.000 1.066 61 M CA 3.980 59.122 55.300 -0.264 0.000 1.127 61 M CB 0.133 32.446 32.600 -0.478 0.000 1.379 61 M HN -0.308 7.786 8.290 -0.187 0.084 0.420 62 M N 0.045 119.483 119.600 -0.270 0.000 2.132 62 M HA -0.457 nan 4.480 nan 0.000 0.263 62 M C 1.926 178.222 176.300 -0.006 0.000 1.065 62 M CA 4.378 59.583 55.300 -0.158 0.000 1.122 62 M CB -0.279 32.261 32.600 -0.101 0.000 1.365 62 M HN 0.034 8.153 8.290 -0.285 0.000 0.411 63 D N -0.210 120.178 120.400 -0.020 0.000 2.117 63 D HA -0.210 nan 4.640 nan 0.000 0.198 63 D C 2.435 178.735 176.300 0.001 0.000 0.982 63 D CA 3.364 57.368 54.000 0.007 0.000 0.828 63 D CB -0.461 40.341 40.800 0.004 0.000 0.967 63 D HN 0.117 8.457 8.370 -0.049 0.000 0.464 64 A N -0.610 122.196 122.820 -0.023 0.000 1.902 64 A HA -0.170 nan 4.320 nan 0.000 0.217 64 A C 1.592 179.168 177.584 -0.013 0.000 1.181 64 A CA 2.796 54.822 52.037 -0.019 0.000 0.623 64 A CB -0.542 18.438 19.000 -0.034 0.000 0.818 64 A HN 0.034 8.159 8.150 -0.041 0.000 0.443 65 A N -5.296 117.509 122.820 -0.024 0.000 2.206 65 A HA -0.091 nan 4.320 nan 0.000 0.211 65 A C -0.355 177.261 177.584 0.053 0.000 1.158 65 A CA -0.053 51.986 52.037 0.003 0.000 0.761 65 A CB -0.159 18.823 19.000 -0.030 0.000 0.801 65 A HN -0.487 7.630 8.150 -0.054 0.000 0.473 66 K N -4.592 115.842 120.400 0.056 0.000 3.096 66 K HA -0.418 nan 4.320 nan 0.000 0.266 66 K C -0.657 176.005 176.600 0.104 0.000 1.043 66 K CA 0.488 56.812 56.287 0.062 0.000 0.758 66 K CB -2.718 29.805 32.500 0.038 0.000 1.260 66 K HN -0.436 7.631 8.250 0.037 0.205 0.481 67 Y N 0.192 120.486 120.300 -0.009 0.000 2.569 67 Y HA -0.176 nan 4.550 nan 0.000 0.332 67 Y C 0.411 176.325 175.900 0.024 0.000 1.120 67 Y CA 0.162 58.270 58.100 0.013 0.000 1.416 67 Y CB 0.926 39.389 38.460 0.005 0.000 1.210 67 Y HN -0.185 8.212 8.280 0.215 0.011 0.528 68 S N 6.312 121.804 115.700 -0.347 0.000 2.603 68 S HA -0.157 nan 4.470 nan 0.000 0.220 68 S C 0.525 174.883 174.600 -0.402 0.000 0.967 68 S CA 1.541 59.572 58.200 -0.281 0.000 0.920 68 S CB -0.061 63.040 63.200 -0.165 0.000 0.773 68 S HN 0.270 8.393 8.310 -0.312 0.000 0.529 69 E N -0.101 119.593 120.200 -0.843 0.000 2.496 69 E HA 0.112 nan 4.350 nan 0.000 0.200 69 E C -0.154 176.368 176.600 -0.130 0.000 1.016 69 E CA -0.490 55.635 56.400 -0.460 0.000 0.962 69 E CB -0.441 29.006 29.700 -0.422 0.000 1.071 69 E HN -0.101 7.164 8.360 -1.748 0.046 0.457 70 V N 0.444 120.323 119.914 -0.059 0.000 2.515 70 V HA -0.250 nan 4.120 nan 0.000 0.250 70 V C 0.759 176.899 176.094 0.077 0.000 1.058 70 V CA 3.644 66.024 62.300 0.134 0.000 1.064 70 V CB -0.043 31.857 31.823 0.128 0.000 0.675 70 V HN -0.488 7.516 8.190 -0.171 0.083 0.461 71 V N -0.137 119.796 119.914 0.031 0.000 2.261 71 V HA -0.150 nan 4.120 nan 0.000 0.246 71 V C -0.155 175.965 176.094 0.044 0.000 1.047 71 V CA 5.849 68.166 62.300 0.029 0.000 1.015 71 V CB -2.887 28.943 31.823 0.012 0.000 0.642 71 V HN 0.344 8.533 8.190 -0.000 0.000 0.446 72 P HA -0.219 nan 4.420 nan 0.000 0.218 72 P C 1.405 178.755 177.300 0.083 0.000 1.149 72 P CA 3.115 66.248 63.100 0.055 0.000 0.817 72 P CB -0.644 31.078 31.700 0.037 0.000 0.785 73 H N 0.373 119.432 119.070 -0.017 0.000 2.326 73 H HA -0.325 nan 4.556 nan 0.000 0.301 73 H C 2.273 177.416 175.328 -0.308 0.000 1.081 73 H CA 3.510 59.506 56.048 -0.088 0.000 1.334 73 H CB 0.441 30.205 29.762 0.004 0.000 1.385 73 H HN -0.748 7.623 8.280 0.188 0.023 0.504 74 K N -1.190 119.170 120.400 -0.066 0.000 2.103 74 K HA -0.423 nan 4.320 nan 0.000 0.207 74 K C 2.231 178.835 176.600 0.007 0.000 1.048 74 K CA 3.541 59.774 56.287 -0.090 0.000 0.930 74 K CB -0.168 32.329 32.500 -0.005 0.000 0.716 74 K HN 0.224 8.483 8.250 0.015 0.000 0.444 75 K N -0.707 119.719 120.400 0.044 0.000 2.097 75 K HA -0.257 nan 4.320 nan 0.000 0.206 75 K C 2.488 179.162 176.600 0.124 0.000 1.049 75 K CA 2.572 58.907 56.287 0.080 0.000 0.933 75 K CB -0.319 32.226 32.500 0.075 0.000 0.717 75 K HN -0.644 7.631 8.250 0.042 0.000 0.442 76 M N -1.113 118.566 119.600 0.132 0.000 2.080 76 M HA -0.474 nan 4.480 nan 0.000 0.260 76 M C 2.238 178.722 176.300 0.306 0.000 1.068 76 M CA 4.242 59.694 55.300 0.254 0.000 1.109 76 M CB -0.114 32.643 32.600 0.261 0.000 1.342 76 M HN -0.358 7.905 8.290 0.090 0.080 0.405 77 H N -1.178 117.882 119.070 -0.017 0.000 2.321 77 H HA -0.417 nan 4.556 nan 0.000 0.300 77 H C 2.139 177.503 175.328 0.060 0.000 1.087 77 H CA 2.872 58.717 56.048 -0.338 0.000 1.319 77 H CB -0.083 29.316 29.762 -0.605 0.000 1.379 77 H HN -0.306 7.975 8.280 0.003 0.000 0.501 78 K N -0.536 119.988 120.400 0.205 0.000 2.057 78 K HA -0.446 nan 4.320 nan 0.000 0.207 78 K C 2.241 178.928 176.600 0.146 0.000 1.049 78 K CA 3.388 59.776 56.287 0.168 0.000 0.931 78 K CB -0.179 32.392 32.500 0.120 0.000 0.714 78 K HN 0.088 8.439 8.250 0.169 0.000 0.440 79 D N -0.721 119.774 120.400 0.159 0.000 2.144 79 D HA -0.253 nan 4.640 nan 0.000 0.199 79 D C 2.450 178.828 176.300 0.130 0.000 0.984 79 D CA 3.301 57.385 54.000 0.140 0.000 0.834 79 D CB -0.490 40.422 40.800 0.186 0.000 0.955 79 D HN -0.337 8.137 8.370 0.174 0.000 0.465 80 F N 1.664 121.571 119.950 -0.073 0.000 2.146 80 F HA -0.219 nan 4.527 nan 0.000 0.298 80 F C 1.179 176.892 175.800 -0.145 0.000 1.096 80 F CA 3.072 60.892 58.000 -0.300 0.000 1.275 80 F CB 0.311 38.824 39.000 -0.813 0.000 1.008 80 F HN -0.485 7.906 8.300 0.281 0.078 0.480 81 L N -2.066 119.179 121.223 0.036 0.000 2.131 81 L HA -0.506 nan 4.340 nan 0.000 0.210 81 L C 2.192 178.984 176.870 -0.130 0.000 1.092 81 L CA 3.297 58.095 54.840 -0.070 0.000 0.759 81 L CB -0.583 41.538 42.059 0.103 0.000 0.903 81 L HN 0.227 8.604 8.230 0.244 0.000 0.435 82 E N -0.435 119.723 120.200 -0.071 0.000 2.072 82 E HA -0.374 nan 4.350 nan 0.000 0.191 82 E C 2.089 178.605 176.600 -0.140 0.000 0.985 82 E CA 3.236 59.591 56.400 -0.075 0.000 0.801 82 E CB -0.222 29.462 29.700 -0.026 0.000 0.750 82 E HN -0.153 8.188 8.360 -0.010 0.013 0.452 83 K N -0.796 119.485 120.400 -0.199 0.000 1.984 83 K HA -0.201 nan 4.320 nan 0.000 0.209 83 K C 3.017 179.419 176.600 -0.330 0.000 1.046 83 K CA 3.010 59.140 56.287 -0.262 0.000 0.934 83 K CB 0.162 32.479 32.500 -0.305 0.000 0.717 83 K HN -0.549 7.518 8.250 -0.177 0.077 0.438 84 I N -5.027 115.238 120.570 -0.508 0.000 2.493 84 I HA -0.183 nan 4.170 nan 0.000 0.254 84 I C 2.331 178.283 176.117 -0.274 0.000 1.160 84 I CA 2.796 63.829 61.300 -0.445 0.000 1.445 84 I CB -0.463 37.142 38.000 -0.659 0.000 1.086 84 I HN 0.175 7.963 8.210 -0.703 0.000 0.433 85 G N 0.714 109.375 108.800 -0.232 0.000 2.448 85 G HA2 -0.238 nan 3.960 nan 0.000 0.219 85 G HA3 -0.238 nan 3.960 nan 0.000 0.219 85 G C 0.523 175.351 174.900 -0.121 0.000 1.127 85 G CA 1.431 46.442 45.100 -0.148 0.000 0.766 85 G HN 0.431 8.450 8.290 -0.264 0.113 0.552 86 G N -0.285 108.436 108.800 -0.132 0.000 2.777 86 G HA2 0.044 nan 3.960 nan 0.000 0.211 86 G HA3 0.044 nan 3.960 nan 0.000 0.211 86 G C -0.163 174.674 174.900 -0.105 0.000 1.149 86 G CA -0.508 44.528 45.100 -0.106 0.000 0.785 86 G HN -0.452 7.597 8.290 -0.162 0.143 0.536 87 L N -1.336 119.812 121.223 -0.125 0.000 2.466 87 L HA 0.028 nan 4.340 nan 0.000 0.257 87 L C -0.286 176.533 176.870 -0.084 0.000 1.189 87 L CA 0.519 55.294 54.840 -0.108 0.000 0.813 87 L CB 0.701 42.685 42.059 -0.124 0.000 1.118 87 L HN -0.639 7.334 8.230 -0.151 0.167 0.471 88 S N 0.987 116.646 115.700 -0.069 0.000 2.549 88 S HA 0.083 nan 4.470 nan 0.000 0.280 88 S C -1.447 173.123 174.600 -0.050 0.000 1.109 88 S CA -1.383 56.784 58.200 -0.056 0.000 0.905 88 S CB 2.853 66.025 63.200 -0.047 0.000 1.081 88 S HN -0.260 8.009 8.310 -0.068 0.000 0.477 89 A N 1.665 124.458 122.820 -0.044 0.000 2.407 89 A HA 0.241 nan 4.320 nan 0.000 0.248 89 A C -1.100 176.464 177.584 -0.033 0.000 1.082 89 A CA -1.237 50.776 52.037 -0.039 0.000 0.785 89 A CB -0.611 18.368 19.000 -0.036 0.000 1.020 89 A HN 0.060 8.183 8.150 -0.044 0.000 0.489 90 P HA 0.116 nan 4.420 nan 0.000 0.276 90 P C -1.553 175.726 177.300 -0.035 0.000 1.230 90 P CA -0.592 62.489 63.100 -0.033 0.000 0.776 90 P CB 0.639 32.322 31.700 -0.029 0.000 0.888 91 V N 3.336 123.227 119.914 -0.039 0.000 2.521 91 V HA -0.125 nan 4.120 nan 0.000 0.286 91 V C 0.297 176.373 176.094 -0.031 0.000 1.034 91 V CA 0.657 62.932 62.300 -0.040 0.000 1.045 91 V CB -0.109 31.688 31.823 -0.044 0.000 0.974 91 V HN 0.322 8.823 8.190 -0.040 -0.335 0.480 92 D N 7.230 127.614 120.400 -0.027 0.000 2.361 92 D HA -0.049 nan 4.640 nan 0.000 0.239 92 D C 0.745 177.040 176.300 -0.009 0.000 1.200 92 D CA -0.821 53.168 54.000 -0.018 0.000 0.915 92 D CB 1.363 42.152 40.800 -0.017 0.000 1.170 92 D HN -0.237 8.114 8.370 -0.032 0.000 0.444 93 A N 0.798 123.616 122.820 -0.004 0.000 1.972 93 A HA -0.252 nan 4.320 nan 0.000 0.219 93 A C 2.030 179.626 177.584 0.021 0.000 1.169 93 A CA 3.351 55.390 52.037 0.003 0.000 0.635 93 A CB -0.350 18.652 19.000 0.003 0.000 0.810 93 A HN 0.377 8.523 8.150 -0.006 0.000 0.446 94 K N -1.621 118.795 120.400 0.027 0.000 2.026 94 K HA -0.284 nan 4.320 nan 0.000 0.208 94 K C 2.452 179.106 176.600 0.090 0.000 1.048 94 K CA 3.127 59.447 56.287 0.054 0.000 0.929 94 K CB -0.275 32.248 32.500 0.039 0.000 0.713 94 K HN 0.054 8.313 8.250 0.016 0.000 0.439 95 N N -0.537 118.195 118.700 0.053 0.000 2.270 95 N HA -0.138 nan 4.740 nan 0.000 0.181 95 N C 2.476 178.046 175.510 0.100 0.000 1.016 95 N CA 2.721 55.811 53.050 0.067 0.000 0.870 95 N CB 0.068 38.543 38.487 -0.019 0.000 0.979 95 N HN -0.397 8.287 8.380 0.021 -0.292 0.431 96 V N 1.802 121.741 119.914 0.042 0.000 2.343 96 V HA -0.445 nan 4.120 nan 0.000 0.247 96 V C 1.624 177.730 176.094 0.020 0.000 1.051 96 V CA 4.649 66.956 62.300 0.011 0.000 1.036 96 V CB -0.773 31.034 31.823 -0.028 0.000 0.654 96 V HN 0.374 8.577 8.190 0.022 0.000 0.451 97 D N -0.018 120.410 120.400 0.047 0.000 2.144 97 D HA -0.289 nan 4.640 nan 0.000 0.199 97 D C 1.880 178.239 176.300 0.099 0.000 0.984 97 D CA 3.315 57.344 54.000 0.048 0.000 0.834 97 D CB -0.384 40.453 40.800 0.061 0.000 0.955 97 D HN -0.047 8.353 8.370 0.050 0.000 0.465 98 Y N 1.072 121.413 120.300 0.068 0.000 2.128 98 Y HA -0.477 nan 4.550 nan 0.000 0.284 98 Y C 1.933 177.960 175.900 0.211 0.000 1.154 98 Y CA 4.185 62.368 58.100 0.138 0.000 1.149 98 Y CB 0.024 38.560 38.460 0.127 0.000 0.976 98 Y HN -0.113 8.256 8.280 0.271 0.074 0.505 99 C N -1.490 118.018 119.300 0.347 0.000 2.429 99 C HA -0.467 nan 4.460 nan 0.000 0.277 99 C C 2.017 177.083 174.990 0.127 0.000 1.262 99 C CA 4.390 63.615 59.018 0.345 0.000 1.733 99 C CB -1.778 26.116 27.740 0.257 0.000 2.010 99 C HN 0.038 8.472 8.230 0.339 0.000 0.483 100 K N -0.500 119.860 120.400 -0.066 0.000 2.026 100 K HA -0.397 nan 4.320 nan 0.000 0.208 100 K C 2.447 179.083 176.600 0.061 0.000 1.048 100 K CA 3.615 59.755 56.287 -0.245 0.000 0.929 100 K CB -0.294 31.951 32.500 -0.425 0.000 0.713 100 K HN -0.004 8.214 8.250 -0.053 0.000 0.439 101 E N 0.012 120.232 120.200 0.033 0.000 2.077 101 E HA -0.266 nan 4.350 nan 0.000 0.193 101 E C 1.679 178.266 176.600 -0.021 0.000 0.989 101 E CA 2.794 59.210 56.400 0.027 0.000 0.800 101 E CB -0.561 29.122 29.700 -0.028 0.000 0.746 101 E HN -0.242 8.121 8.360 0.004 0.000 0.452 102 W N 0.053 121.191 121.300 -0.270 0.000 2.355 102 W HA -0.338 nan 4.660 nan 0.000 0.309 102 W C 1.947 178.296 176.519 -0.283 0.000 1.206 102 W CA 4.133 61.259 57.345 -0.365 0.000 1.284 102 W CB 0.176 29.296 29.460 -0.567 0.000 1.145 102 W HN 0.080 8.169 8.180 0.019 0.102 0.502 103 L N -1.469 119.806 121.223 0.086 0.000 1.989 103 L HA -0.456 nan 4.340 nan 0.000 0.211 103 L C 1.838 178.575 176.870 -0.221 0.000 1.071 103 L CA 3.773 58.573 54.840 -0.067 0.000 0.749 103 L CB -0.566 41.378 42.059 -0.192 0.000 0.890 103 L HN -0.274 8.061 8.230 0.175 0.000 0.431 104 V N -1.202 118.652 119.914 -0.100 0.000 2.255 104 V HA -0.586 nan 4.120 nan 0.000 0.247 104 V C 2.020 178.053 176.094 -0.101 0.000 1.051 104 V CA 4.950 67.298 62.300 0.080 0.000 1.018 104 V CB -0.909 31.073 31.823 0.265 0.000 0.641 104 V HN -0.569 7.613 8.190 -0.014 0.000 0.445 105 N N -1.707 116.911 118.700 -0.138 0.000 2.244 105 N HA -0.316 nan 4.740 nan 0.000 0.183 105 N C 1.854 177.086 175.510 -0.463 0.000 1.016 105 N CA 3.205 56.150 53.050 -0.176 0.000 0.866 105 N CB 0.206 38.646 38.487 -0.079 0.000 0.980 105 N HN -0.123 8.198 8.380 -0.099 0.000 0.430 106 H N 1.504 120.128 119.070 -0.744 0.000 2.326 106 H HA -0.154 nan 4.556 nan 0.000 0.301 106 H C 2.342 177.327 175.328 -0.572 0.000 1.081 106 H CA 3.937 59.469 56.048 -0.860 0.000 1.334 106 H CB 0.267 29.181 29.762 -1.413 0.000 1.385 106 H HN 0.085 7.919 8.280 -0.605 0.083 0.504 107 I N -0.526 119.738 120.570 -0.511 0.000 2.142 107 I HA -0.609 nan 4.170 nan 0.000 0.240 107 I C 1.737 177.303 176.117 -0.918 0.000 1.078 107 I CA 4.352 65.358 61.300 -0.491 0.000 1.343 107 I CB 0.049 37.889 38.000 -0.266 0.000 1.046 107 I HN 0.091 8.070 8.210 -0.385 0.000 0.405 108 K N -3.134 116.489 120.400 -1.295 0.000 2.305 108 K HA -0.192 nan 4.320 nan 0.000 0.199 108 K C 1.460 177.180 176.600 -1.466 0.000 1.047 108 K CA 2.277 57.298 56.287 -2.111 0.000 0.976 108 K CB 0.084 31.056 32.500 -2.547 0.000 0.765 108 K HN -0.235 7.409 8.250 -1.009 0.000 0.474 109 G N -3.250 104.929 108.800 -1.035 0.000 2.796 109 G HA2 0.153 nan 3.960 nan 0.000 0.210 109 G HA3 0.153 nan 3.960 nan 0.000 0.210 109 G C -0.236 174.473 174.900 -0.318 0.000 1.146 109 G CA 0.527 45.407 45.100 -0.367 0.000 0.779 109 G HN -0.218 7.366 8.290 -1.009 0.100 0.535 110 T N 1.805 116.040 114.554 -0.531 0.000 3.232 110 T HA 0.249 nan 4.350 nan 0.000 0.259 110 T C 1.796 176.205 174.700 -0.485 0.000 0.987 110 T CA 2.194 63.975 62.100 -0.532 0.000 1.096 110 T CB 1.238 69.611 68.868 -0.825 0.000 1.131 110 T HN -0.240 7.580 8.240 -0.701 0.000 0.445 111 D N 3.812 123.874 120.400 -0.563 0.000 2.178 111 D HA -0.168 nan 4.640 nan 0.000 0.201 111 D C 2.160 178.132 176.300 -0.547 0.000 0.980 111 D CA 3.041 56.792 54.000 -0.416 0.000 0.842 111 D CB -0.576 40.191 40.800 -0.055 0.000 0.948 111 D HN 0.041 7.940 8.370 -0.786 0.000 0.472 112 F N -1.120 118.541 119.950 -0.481 0.000 2.333 112 F HA -0.261 nan 4.527 nan 0.000 0.300 112 F C 1.727 177.403 175.800 -0.207 0.000 1.083 112 F CA 1.101 58.906 58.000 -0.327 0.000 1.395 112 F CB -0.831 38.019 39.000 -0.250 0.000 1.056 112 F HN -0.034 8.154 8.300 -0.171 0.010 0.529 113 K N -0.998 119.415 120.400 0.021 0.000 2.362 113 K HA -0.277 nan 4.320 nan 0.000 0.200 113 K C 2.275 179.007 176.600 0.220 0.000 1.046 113 K CA 2.536 58.909 56.287 0.143 0.000 0.952 113 K CB -0.247 32.380 32.500 0.212 0.000 0.753 113 K HN -0.343 7.729 8.250 -0.046 0.150 0.466 114 Y N -4.353 116.013 120.300 0.111 0.000 2.468 114 Y HA 0.115 nan 4.550 nan 0.000 0.268 114 Y C -1.122 174.815 175.900 0.063 0.000 1.177 114 Y CA -3.777 54.243 58.100 -0.133 0.000 1.265 114 Y CB -1.320 36.785 38.460 -0.590 0.000 1.103 114 Y HN -0.316 7.733 8.280 -0.335 0.030 0.522 115 K N 2.221 122.755 120.400 0.223 0.000 2.472 115 K HA -0.399 nan 4.320 nan 0.000 0.280 115 K C 0.457 177.182 176.600 0.207 0.000 1.028 115 K CA 1.788 58.215 56.287 0.233 0.000 1.045 115 K CB -0.536 31.959 32.500 -0.009 0.000 0.902 115 K HN -0.684 7.428 8.250 0.054 0.170 0.478 116 G N 3.495 112.444 108.800 0.248 0.000 2.155 116 G HA2 -0.308 nan 3.960 nan 0.000 0.257 116 G HA3 -0.308 nan 3.960 nan 0.000 0.257 116 G C 0.395 175.425 174.900 0.217 0.000 0.983 116 G CA 1.178 46.379 45.100 0.169 0.000 0.676 116 G HN 0.738 9.219 8.290 0.317 0.000 0.528 117 K N -2.189 118.365 120.400 0.258 0.000 2.373 117 K HA 0.210 nan 4.320 nan 0.000 0.200 117 K C -0.329 176.303 176.600 0.052 0.000 1.054 117 K CA -0.673 55.714 56.287 0.166 0.000 1.065 117 K CB 1.075 33.702 32.500 0.211 0.000 0.886 117 K HN 0.177 8.492 8.250 0.347 0.144 0.546 118 L N 0.000 121.208 121.223 -0.025 0.000 2.949 118 L HA 0.000 nan 4.340 nan 0.000 0.249 118 L CA 0.000 54.658 54.840 -0.303 0.000 0.813 118 L CB 0.000 41.513 42.059 -0.911 0.000 0.961 118 L HN 0.000 8.353 8.230 0.206 0.000 0.502