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 1if1_1_B DATA FIRST_RESID 8 DATA SEQUENCE MRPWLEMQIN SNQIPGLIWI NKEEMIFQIP WKHAAKHGWD INKDACLFRS DATA SEQUENCE WAIHTGRYKA GEKEPDPKTW KANFRCAMNS LPDIEEVKDQ SRNKGSSAVR DATA SEQUENCE VYRM 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.125 176.300 -0.291 0.000 1.140 8 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 8 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 9 R N 0.287 120.585 120.500 -0.337 0.000 2.749 9 R HA 0.124 4.465 4.340 0.001 0.000 0.283 9 R C -2.464 173.475 176.300 -0.601 0.000 0.966 9 R CA 0.290 56.155 56.100 -0.391 0.000 1.118 9 R CB -2.165 27.932 30.300 -0.338 0.000 1.000 9 R HN 0.149 nan 8.270 nan 0.000 0.450 10 P HA 0.115 nan 4.420 nan 0.000 0.271 10 P C -0.843 176.264 177.300 -0.322 0.000 1.244 10 P CA -0.230 62.727 63.100 -0.238 0.000 0.793 10 P CB 0.285 32.020 31.700 0.057 0.000 0.984 11 W N -0.433 120.983 121.300 0.192 0.000 2.761 11 W HA 0.340 5.000 4.660 0.001 0.000 0.340 11 W C 1.226 177.872 176.519 0.211 0.000 1.072 11 W CA -0.924 56.546 57.345 0.208 0.000 1.215 11 W CB 0.899 30.428 29.460 0.114 0.000 1.420 11 W HN 0.240 nan 8.180 nan 0.000 0.519 12 L N 1.774 123.298 121.223 0.501 0.000 2.169 12 L HA -0.413 3.928 4.340 0.001 0.000 0.244 12 L C 2.502 179.424 176.870 0.087 0.000 1.122 12 L CA 2.776 57.637 54.840 0.036 0.000 0.848 12 L CB -0.855 41.000 42.059 -0.339 0.000 0.953 12 L HN 0.697 nan 8.230 nan 0.000 0.447 13 E N -2.010 118.219 120.200 0.048 0.000 2.352 13 E HA -0.291 4.060 4.350 0.001 0.000 0.203 13 E C 1.653 178.244 176.600 -0.014 0.000 1.024 13 E CA 1.776 58.131 56.400 -0.075 0.000 0.842 13 E CB 0.086 29.643 29.700 -0.239 0.000 0.753 13 E HN 0.412 nan 8.360 nan 0.000 0.508 14 M N -0.166 119.500 119.600 0.111 0.000 2.329 14 M HA 0.028 4.508 4.480 0.001 0.000 0.244 14 M C 2.166 178.585 176.300 0.198 0.000 1.156 14 M CA 1.071 56.449 55.300 0.130 0.000 1.192 14 M CB -1.693 30.987 32.600 0.134 0.000 1.241 14 M HN 0.059 nan 8.290 nan 0.000 0.465 15 Q N 1.222 121.195 119.800 0.290 0.000 2.066 15 Q HA -0.247 4.094 4.340 0.001 0.000 0.216 15 Q C 1.886 178.080 176.000 0.324 0.000 1.035 15 Q CA 3.127 59.157 55.803 0.379 0.000 0.897 15 Q CB -0.567 28.534 28.738 0.605 0.000 1.010 15 Q HN 0.573 nan 8.270 nan 0.000 0.416 16 I N 0.319 121.058 120.570 0.282 0.000 2.163 16 I HA -0.232 3.938 4.170 0.001 0.000 0.243 16 I C 2.094 178.344 176.117 0.222 0.000 1.085 16 I CA 1.590 63.056 61.300 0.277 0.000 1.347 16 I CB -2.013 36.059 38.000 0.121 0.000 1.044 16 I HN 0.207 nan 8.210 nan 0.000 0.408 17 N N 1.183 120.021 118.700 0.230 0.000 2.027 17 N HA -0.294 4.447 4.740 0.001 0.000 0.200 17 N C 2.139 177.728 175.510 0.133 0.000 1.042 17 N CA 2.777 55.953 53.050 0.210 0.000 0.871 17 N CB -0.324 38.273 38.487 0.183 0.000 1.063 17 N HN 0.641 nan 8.380 nan 0.000 0.438 18 S N 0.584 116.363 115.700 0.133 0.000 2.343 18 S HA -0.106 4.365 4.470 0.001 0.000 0.219 18 S C 1.693 176.346 174.600 0.089 0.000 1.033 18 S CA 1.715 59.972 58.200 0.094 0.000 1.014 18 S CB -0.683 62.575 63.200 0.097 0.000 0.915 18 S HN 0.459 nan 8.310 nan 0.000 0.435 19 N N 0.743 119.549 118.700 0.177 0.000 2.405 19 N HA -0.156 4.584 4.740 0.001 0.000 0.189 19 N C 1.803 177.285 175.510 -0.047 0.000 1.021 19 N CA 1.451 54.617 53.050 0.193 0.000 0.891 19 N CB -0.110 38.665 38.487 0.481 0.000 0.955 19 N HN 0.668 nan 8.380 nan 0.000 0.443 20 Q N -0.505 119.305 119.800 0.016 0.000 2.396 20 Q HA 0.145 4.485 4.340 0.001 0.000 0.209 20 Q C 1.122 176.970 176.000 -0.254 0.000 0.906 20 Q CA 0.336 55.959 55.803 -0.300 0.000 0.927 20 Q CB 0.598 29.356 28.738 0.033 0.000 1.069 20 Q HN 0.395 nan 8.270 nan 0.000 0.523 21 I N 1.730 122.233 120.570 -0.111 0.000 3.564 21 I HA 0.060 4.231 4.170 0.001 0.000 0.294 21 I C -1.418 174.643 176.117 -0.094 0.000 1.289 21 I CA 0.097 61.350 61.300 -0.078 0.000 1.325 21 I CB -1.469 36.521 38.000 -0.018 0.000 1.039 21 I HN 0.194 nan 8.210 nan 0.000 0.474 22 P HA 0.389 nan 4.420 nan 0.000 0.297 22 P C 0.092 177.293 177.300 -0.165 0.000 1.315 22 P CA 0.182 63.213 63.100 -0.115 0.000 0.807 22 P CB 0.844 32.493 31.700 -0.085 0.000 2.055 23 G N -0.218 108.485 108.800 -0.162 0.000 3.113 23 G HA2 0.471 4.432 3.960 0.001 0.000 0.301 23 G HA3 0.471 4.432 3.960 0.001 0.000 0.301 23 G C -0.579 174.213 174.900 -0.180 0.000 1.606 23 G CA 0.007 45.003 45.100 -0.173 0.000 1.060 23 G HN 0.314 nan 8.290 nan 0.000 0.540 24 L N 2.303 123.347 121.223 -0.298 0.000 2.630 24 L HA 0.692 5.032 4.340 0.001 0.000 0.180 24 L C 1.345 178.134 176.870 -0.135 0.000 1.221 24 L CA 0.852 55.574 54.840 -0.197 0.000 0.853 24 L CB 0.309 42.243 42.059 -0.208 0.000 1.172 24 L HN 0.439 nan 8.230 nan 0.000 0.508 25 I N -2.425 118.037 120.570 -0.180 0.000 3.578 25 I HA 0.015 4.185 4.170 0.001 0.000 0.394 25 I C -1.337 174.836 176.117 0.093 0.000 0.857 25 I CA -0.158 61.130 61.300 -0.020 0.000 1.092 25 I CB 0.149 38.180 38.000 0.052 0.000 3.302 25 I HN 0.389 nan 8.210 nan 0.000 0.927 26 W N 1.096 122.413 121.300 0.029 0.000 2.967 26 W HA 0.869 5.530 4.660 0.001 0.000 0.342 26 W C -1.445 175.119 176.519 0.074 0.000 1.162 26 W CA -1.011 56.374 57.345 0.067 0.000 1.085 26 W CB 0.333 29.864 29.460 0.118 0.000 1.460 26 W HN -0.228 nan 8.180 nan 0.000 0.584 27 I N 0.933 121.639 120.570 0.226 0.000 2.957 27 I HA 0.337 4.507 4.170 0.001 0.000 0.310 27 I C -0.351 175.962 176.117 0.326 0.000 1.063 27 I CA -1.163 60.212 61.300 0.125 0.000 1.033 27 I CB 1.961 40.035 38.000 0.123 0.000 1.230 27 I HN 0.583 nan 8.210 nan 0.000 0.447 28 N N 1.721 120.514 118.700 0.154 0.000 3.209 28 N HA 0.120 4.861 4.740 0.001 0.000 0.309 28 N C -0.208 175.383 175.510 0.135 0.000 1.384 28 N CA -0.279 52.875 53.050 0.174 0.000 1.173 28 N CB 0.089 38.623 38.487 0.077 0.000 1.460 28 N HN 0.488 nan 8.380 nan 0.000 0.534 29 K N 0.585 121.079 120.400 0.158 0.000 3.443 29 K HA 0.008 4.329 4.320 0.001 0.000 0.290 29 K C -0.199 176.451 176.600 0.083 0.000 0.785 29 K CA 0.339 56.688 56.287 0.103 0.000 1.004 29 K CB -0.069 32.492 32.500 0.102 0.000 1.084 29 K HN 0.235 nan 8.250 nan 0.000 0.366 30 E N 0.226 120.475 120.200 0.082 0.000 2.437 30 E HA -0.018 4.332 4.350 0.001 0.000 0.281 30 E C -1.694 174.951 176.600 0.075 0.000 1.294 30 E CA -0.485 55.956 56.400 0.069 0.000 1.032 30 E CB 0.216 29.956 29.700 0.066 0.000 1.394 30 E HN 0.356 nan 8.360 nan 0.000 0.384 31 E N 1.475 121.716 120.200 0.070 0.000 3.351 31 E HA 0.417 4.767 4.350 0.001 0.000 0.220 31 E C -0.197 176.457 176.600 0.090 0.000 1.150 31 E CA 0.022 56.467 56.400 0.075 0.000 1.359 31 E CB 0.681 30.417 29.700 0.060 0.000 1.365 31 E HN 0.552 nan 8.360 nan 0.000 0.434 32 M N -0.820 118.843 119.600 0.105 0.000 1.465 32 M HA 0.175 4.656 4.480 0.001 0.000 0.172 32 M C -0.316 176.055 176.300 0.120 0.000 1.045 32 M CA 0.367 55.740 55.300 0.122 0.000 0.720 32 M CB 0.349 33.003 32.600 0.090 0.000 1.652 32 M HN 0.021 nan 8.290 nan 0.000 0.631 33 I N 1.268 121.898 120.570 0.101 0.000 2.566 33 I HA 0.628 4.799 4.170 0.001 0.000 0.303 33 I C -0.724 175.521 176.117 0.213 0.000 0.983 33 I CA -0.787 60.569 61.300 0.094 0.000 1.235 33 I CB 1.196 39.213 38.000 0.028 0.000 1.386 33 I HN 0.255 nan 8.210 nan 0.000 0.494 34 F N 1.188 121.113 119.950 -0.041 0.000 2.754 34 F HA 0.683 5.211 4.527 0.001 0.000 0.320 34 F C -0.932 174.914 175.800 0.076 0.000 1.156 34 F CA -0.946 57.094 58.000 0.067 0.000 0.950 34 F CB 1.027 40.101 39.000 0.124 0.000 1.388 34 F HN 0.326 nan 8.300 nan 0.000 0.485 35 Q N 0.362 120.412 119.800 0.416 0.000 2.385 35 Q HA 0.810 5.151 4.340 0.001 0.000 0.262 35 Q C -1.695 174.322 176.000 0.028 0.000 1.050 35 Q CA -1.250 54.663 55.803 0.184 0.000 0.903 35 Q CB 3.065 31.987 28.738 0.305 0.000 1.325 35 Q HN 0.695 nan 8.270 nan 0.000 0.485 36 I N 0.787 121.385 120.570 0.047 0.000 2.690 36 I HA 0.174 4.344 4.170 0.001 0.000 0.286 36 I C -2.563 173.661 176.117 0.179 0.000 1.313 36 I CA -1.517 59.771 61.300 -0.020 0.000 1.070 36 I CB 2.227 40.263 38.000 0.060 0.000 1.323 36 I HN 0.284 nan 8.210 nan 0.000 0.432 37 P HA -0.085 nan 4.420 nan 0.000 0.254 37 P C 0.003 177.271 177.300 -0.054 0.000 1.467 37 P CA 0.295 63.421 63.100 0.043 0.000 1.281 37 P CB -0.083 31.607 31.700 -0.016 0.000 1.754 38 W N 3.853 125.165 121.300 0.021 0.000 3.387 38 W HA 0.124 4.784 4.660 0.001 0.000 0.403 38 W C 0.434 177.012 176.519 0.098 0.000 1.073 38 W CA -0.402 56.995 57.345 0.086 0.000 1.866 38 W CB -0.052 29.468 29.460 0.099 0.000 0.981 38 W HN 0.177 nan 8.180 nan 0.000 0.802 39 K N 1.887 122.361 120.400 0.123 0.000 2.466 39 K HA -0.169 4.151 4.320 0.001 0.000 0.278 39 K C 0.662 177.377 176.600 0.192 0.000 1.048 39 K CA 0.187 56.592 56.287 0.197 0.000 1.088 39 K CB 0.167 32.806 32.500 0.231 0.000 0.884 39 K HN 0.005 nan 8.250 nan 0.000 0.478 40 H N 3.158 122.293 119.070 0.108 0.000 2.948 40 H HA -0.048 4.508 4.556 0.001 0.000 0.351 40 H C -0.314 174.923 175.328 -0.153 0.000 1.079 40 H CA 0.820 56.879 56.048 0.018 0.000 1.407 40 H CB 1.042 30.825 29.762 0.035 0.000 1.373 40 H HN 0.662 nan 8.280 nan 0.000 0.605 41 A N 3.813 126.456 122.820 -0.296 0.000 2.579 41 A HA 0.448 4.769 4.320 0.001 0.000 0.273 41 A C 1.298 178.628 177.584 -0.423 0.000 1.363 41 A CA 0.368 51.835 52.037 -0.949 0.000 0.953 41 A CB -0.548 17.277 19.000 -1.959 0.000 1.034 41 A HN 0.754 nan 8.150 nan 0.000 0.536 42 A N -0.955 121.949 122.820 0.141 0.000 2.340 42 A HA 0.285 4.606 4.320 0.001 0.000 0.213 42 A C 1.012 178.556 177.584 -0.067 0.000 1.299 42 A CA -0.082 51.915 52.037 -0.067 0.000 0.994 42 A CB 0.078 19.006 19.000 -0.120 0.000 1.132 42 A HN 0.241 nan 8.150 nan 0.000 0.519 43 K N 0.204 120.600 120.400 -0.006 0.000 2.494 43 K HA -0.030 4.290 4.320 0.001 0.000 0.273 43 K C 0.482 177.164 176.600 0.136 0.000 0.970 43 K CA 0.278 56.608 56.287 0.073 0.000 0.963 43 K CB 0.195 32.773 32.500 0.130 0.000 0.913 43 K HN 0.449 nan 8.250 nan 0.000 0.502 44 H N 0.464 119.574 119.070 0.066 0.000 2.395 44 H HA 0.000 4.556 4.556 0.001 0.000 0.299 44 H C 1.316 176.718 175.328 0.124 0.000 1.070 44 H CA 1.644 57.743 56.048 0.085 0.000 1.356 44 H CB 0.087 29.878 29.762 0.048 0.000 1.401 44 H HN 0.794 nan 8.280 nan 0.000 0.524 45 G N -0.983 107.943 108.800 0.211 0.000 3.375 45 G HA2 -0.083 3.877 3.960 0.001 0.000 0.247 45 G HA3 -0.083 3.877 3.960 0.001 0.000 0.247 45 G C -0.618 174.381 174.900 0.165 0.000 1.343 45 G CA -0.456 44.734 45.100 0.151 0.000 1.368 45 G HN 0.306 nan 8.290 nan 0.000 0.549 46 W N 1.561 122.855 121.300 -0.011 0.000 2.317 46 W HA 0.489 5.150 4.660 0.001 0.000 0.327 46 W C -0.820 175.676 176.519 -0.038 0.000 1.036 46 W CA -1.474 55.855 57.345 -0.026 0.000 1.419 46 W CB 0.758 30.205 29.460 -0.022 0.000 1.253 46 W HN 0.094 nan 8.180 nan 0.000 0.392 47 D N 5.310 125.365 120.400 -0.575 0.000 2.329 47 D HA 0.086 4.726 4.640 0.001 0.000 0.232 47 D C 1.283 176.968 176.300 -1.025 0.000 1.088 47 D CA -0.203 53.418 54.000 -0.632 0.000 0.835 47 D CB 0.986 41.593 40.800 -0.322 0.000 1.078 47 D HN 0.496 nan 8.370 nan 0.000 0.495 48 I N 3.393 123.261 120.570 -1.171 0.000 2.143 48 I HA -0.358 3.813 4.170 0.001 0.000 0.245 48 I C 1.227 177.070 176.117 -0.457 0.000 1.068 48 I CA 1.129 61.880 61.300 -0.916 0.000 1.326 48 I CB 0.023 37.786 38.000 -0.395 0.000 1.028 48 I HN 0.524 nan 8.210 nan 0.000 0.412 49 N N 0.766 119.280 118.700 -0.310 0.000 2.575 49 N HA -0.098 4.642 4.740 0.001 0.000 0.192 49 N C 1.031 176.428 175.510 -0.188 0.000 1.200 49 N CA 0.823 53.768 53.050 -0.174 0.000 0.897 49 N CB 0.069 38.489 38.487 -0.111 0.000 0.990 49 N HN 0.547 nan 8.380 nan 0.000 0.449 50 K N -0.777 119.451 120.400 -0.286 0.000 2.538 50 K HA 0.143 4.463 4.320 0.001 0.000 0.215 50 K C 0.322 176.777 176.600 -0.241 0.000 1.345 50 K CA 0.051 56.208 56.287 -0.216 0.000 0.985 50 K CB 1.088 33.474 32.500 -0.190 0.000 1.116 50 K HN 0.000 nan 8.250 nan 0.000 0.582 51 D N 0.954 121.130 120.400 -0.372 0.000 2.995 51 D HA 0.054 4.694 4.640 0.001 0.000 0.289 51 D C 0.592 176.619 176.300 -0.454 0.000 1.116 51 D CA 0.251 54.046 54.000 -0.343 0.000 0.994 51 D CB 0.252 40.884 40.800 -0.280 0.000 1.209 51 D HN 0.017 nan 8.370 nan 0.000 0.458 52 A N 1.029 123.642 122.820 -0.344 0.000 3.063 52 A HA 0.290 4.611 4.320 0.001 0.000 0.263 52 A C 0.998 178.525 177.584 -0.095 0.000 1.736 52 A CA -0.217 51.692 52.037 -0.214 0.000 1.408 52 A CB -1.069 18.072 19.000 0.234 0.000 1.108 52 A HN 0.245 nan 8.150 nan 0.000 0.621 53 C N -0.132 119.034 119.300 -0.223 0.000 3.162 53 C HA 0.148 4.608 4.460 0.001 0.000 0.253 53 C C 2.285 177.289 174.990 0.024 0.000 1.906 53 C CA 0.657 59.641 59.018 -0.058 0.000 1.580 53 C CB -0.839 26.873 27.740 -0.047 0.000 1.529 53 C HN 0.775 nan 8.230 nan 0.000 0.769 54 L N 1.658 122.902 121.223 0.034 0.000 2.011 54 L HA -0.206 4.134 4.340 0.001 0.000 0.225 54 L C 2.159 179.145 176.870 0.193 0.000 1.084 54 L CA 2.398 57.320 54.840 0.137 0.000 0.791 54 L CB -1.515 40.512 42.059 -0.054 0.000 0.898 54 L HN 0.347 nan 8.230 nan 0.000 0.440 55 F N -0.062 119.732 119.950 -0.260 0.000 2.106 55 F HA -0.300 4.228 4.527 0.001 0.000 0.299 55 F C 2.862 178.691 175.800 0.048 0.000 1.082 55 F CA 1.993 59.932 58.000 -0.100 0.000 1.244 55 F CB -1.252 37.718 39.000 -0.050 0.000 0.997 55 F HN 0.269 nan 8.300 nan 0.000 0.486 56 R N -0.404 120.186 120.500 0.150 0.000 2.055 56 R HA -0.079 4.262 4.340 0.001 0.000 0.226 56 R C 2.612 178.816 176.300 -0.161 0.000 1.135 56 R CA 1.145 57.050 56.100 -0.326 0.000 0.959 56 R CB -0.525 29.590 30.300 -0.309 0.000 0.854 56 R HN 0.116 nan 8.270 nan 0.000 0.431 57 S N 0.562 116.287 115.700 0.043 0.000 2.401 57 S HA -0.264 4.207 4.470 0.001 0.000 0.236 57 S C 1.463 176.192 174.600 0.216 0.000 1.058 57 S CA 1.842 60.123 58.200 0.135 0.000 1.151 57 S CB -0.660 62.679 63.200 0.232 0.000 1.049 57 S HN 0.617 nan 8.310 nan 0.000 0.432 58 W N 1.923 123.301 121.300 0.131 0.000 2.321 58 W HA -0.241 4.420 4.660 0.001 0.000 0.306 58 W C 2.327 178.878 176.519 0.053 0.000 1.217 58 W CA 1.649 59.077 57.345 0.138 0.000 1.257 58 W CB -0.748 28.875 29.460 0.273 0.000 1.145 58 W HN 0.451 nan 8.180 nan 0.000 0.509 59 A N 1.111 123.956 122.820 0.041 0.000 1.898 59 A HA -0.183 4.138 4.320 0.001 0.000 0.216 59 A C 1.895 179.396 177.584 -0.139 0.000 1.181 59 A CA 2.195 54.149 52.037 -0.139 0.000 0.620 59 A CB -1.050 17.753 19.000 -0.328 0.000 0.819 59 A HN 0.401 nan 8.150 nan 0.000 0.442 60 I N -2.346 118.162 120.570 -0.104 0.000 2.617 60 I HA -0.064 4.106 4.170 0.001 0.000 0.256 60 I C 2.195 178.289 176.117 -0.039 0.000 1.167 60 I CA 1.812 63.092 61.300 -0.033 0.000 1.469 60 I CB -1.090 36.895 38.000 -0.025 0.000 1.098 60 I HN 0.535 nan 8.210 nan 0.000 0.436 61 H N 1.991 120.951 119.070 -0.184 0.000 2.253 61 H HA -0.202 4.354 4.556 0.001 0.000 0.299 61 H C 2.281 177.394 175.328 -0.357 0.000 1.064 61 H CA 2.370 58.279 56.048 -0.231 0.000 1.264 61 H CB -0.205 29.437 29.762 -0.201 0.000 1.371 61 H HN 0.434 nan 8.280 nan 0.000 0.493 62 T N -2.195 112.099 114.554 -0.433 0.000 3.118 62 T HA 0.034 4.384 4.350 0.001 0.000 0.269 62 T C 1.534 176.119 174.700 -0.192 0.000 1.166 62 T CA 1.002 62.794 62.100 -0.513 0.000 1.073 62 T CB -0.661 67.612 68.868 -0.992 0.000 0.884 62 T HN 0.814 nan 8.240 nan 0.000 0.550 63 G N 1.778 110.506 108.800 -0.119 0.000 2.136 63 G HA2 -0.286 3.674 3.960 0.001 0.000 0.242 63 G HA3 -0.286 3.674 3.960 0.001 0.000 0.242 63 G C 0.991 175.889 174.900 -0.003 0.000 0.989 63 G CA 0.189 45.259 45.100 -0.049 0.000 0.682 63 G HN 0.555 nan 8.290 nan 0.000 0.522 64 R N -1.270 119.237 120.500 0.011 0.000 2.073 64 R HA 0.109 4.450 4.340 0.001 0.000 0.229 64 R C 1.175 177.608 176.300 0.221 0.000 1.120 64 R CA 1.438 57.605 56.100 0.111 0.000 0.967 64 R CB -0.103 30.282 30.300 0.141 0.000 0.862 64 R HN 0.721 nan 8.270 nan 0.000 0.436 65 Y N 0.815 121.132 120.300 0.029 0.000 2.605 65 Y HA 0.470 5.020 4.550 0.001 0.000 0.343 65 Y C -1.323 174.577 175.900 -0.000 0.000 1.036 65 Y CA -1.588 56.560 58.100 0.081 0.000 1.065 65 Y CB 1.890 40.469 38.460 0.198 0.000 1.288 65 Y HN -0.183 nan 8.280 nan 0.000 0.481 66 K N 3.596 123.586 120.400 -0.683 0.000 2.601 66 K HA 0.764 5.084 4.320 0.001 0.000 0.249 66 K C -1.188 174.785 176.600 -1.045 0.000 0.966 66 K CA -0.561 55.342 56.287 -0.640 0.000 0.827 66 K CB 1.504 33.833 32.500 -0.285 0.000 1.178 66 K HN 0.977 nan 8.250 nan 0.000 0.437 67 A N 2.465 124.849 122.820 -0.725 0.000 2.639 67 A HA 0.314 4.635 4.320 0.001 0.000 0.229 67 A C 1.286 178.707 177.584 -0.272 0.000 1.062 67 A CA 1.369 53.178 52.037 -0.381 0.000 0.761 67 A CB -0.786 18.146 19.000 -0.114 0.000 0.988 67 A HN 1.691 nan 8.150 nan 0.000 0.510 68 G N 0.134 108.882 108.800 -0.086 0.000 2.153 68 G HA2 -0.217 3.744 3.960 0.001 0.000 0.252 68 G HA3 -0.217 3.744 3.960 0.001 0.000 0.252 68 G C 0.133 175.017 174.900 -0.027 0.000 0.994 68 G CA 0.680 45.761 45.100 -0.031 0.000 0.698 68 G HN 0.995 nan 8.290 nan 0.000 0.521 69 E N -0.861 119.317 120.200 -0.037 0.000 2.280 69 E HA 0.522 4.872 4.350 0.001 0.000 0.261 69 E C 1.023 177.748 176.600 0.209 0.000 1.088 69 E CA -0.726 55.714 56.400 0.066 0.000 0.915 69 E CB 0.690 30.414 29.700 0.040 0.000 1.141 69 E HN 0.165 nan 8.360 nan 0.000 0.433 70 K N 0.163 120.671 120.400 0.180 0.000 2.356 70 K HA -0.011 4.310 4.320 0.001 0.000 0.195 70 K C -0.163 176.527 176.600 0.150 0.000 1.037 70 K CA 0.156 56.528 56.287 0.143 0.000 1.014 70 K CB 0.315 32.868 32.500 0.089 0.000 0.815 70 K HN 0.371 nan 8.250 nan 0.000 0.507 71 E N 1.128 121.458 120.200 0.218 0.000 2.130 71 E HA 0.100 4.450 4.350 0.001 0.000 0.284 71 E C -2.229 174.427 176.600 0.093 0.000 1.018 71 E CA -1.917 54.560 56.400 0.128 0.000 0.817 71 E CB 1.255 31.046 29.700 0.151 0.000 1.078 71 E HN -0.136 nan 8.360 nan 0.000 0.396 72 P HA -0.035 nan 4.420 nan 0.000 0.226 72 P C -0.152 176.472 177.300 -1.126 0.000 1.160 72 P CA 0.155 63.046 63.100 -0.349 0.000 0.837 72 P CB -0.039 31.563 31.700 -0.164 0.000 0.860 73 D N 2.840 122.821 120.400 -0.698 0.000 7.621 73 D HA -0.152 4.489 4.640 0.001 0.000 0.167 73 D C -1.580 173.926 176.300 -1.323 0.000 1.247 73 D CA 0.132 53.705 54.000 -0.712 0.000 0.865 73 D CB -0.018 40.541 40.800 -0.402 0.000 1.601 73 D HN 0.218 nan 8.370 nan 0.000 0.904 74 P HA 0.076 nan 4.420 nan 0.000 0.267 74 P C 1.109 178.317 177.300 -0.154 0.000 1.289 74 P CA -0.005 62.677 63.100 -0.697 0.000 0.866 74 P CB 0.368 31.966 31.700 -0.169 0.000 1.309 75 K N 0.006 120.270 120.400 -0.226 0.000 1.985 75 K HA -0.069 4.251 4.320 0.001 0.000 0.210 75 K C 1.859 178.426 176.600 -0.054 0.000 1.047 75 K CA 1.974 58.183 56.287 -0.129 0.000 0.932 75 K CB -0.907 31.499 32.500 -0.156 0.000 0.716 75 K HN 0.059 nan 8.250 nan 0.000 0.439 76 T N 0.536 115.040 114.554 -0.083 0.000 2.555 76 T HA -0.207 4.144 4.350 0.001 0.000 0.264 76 T C 1.391 176.197 174.700 0.176 0.000 1.083 76 T CA 1.684 63.802 62.100 0.029 0.000 1.179 76 T CB -0.471 68.418 68.868 0.035 0.000 0.863 76 T HN 0.305 nan 8.240 nan 0.000 0.412 77 W N 1.798 123.125 121.300 0.043 0.000 2.235 77 W HA -0.275 4.386 4.660 0.001 0.000 0.330 77 W C 2.436 178.940 176.519 -0.026 0.000 1.329 77 W CA 1.473 58.872 57.345 0.089 0.000 1.337 77 W CB -1.362 28.169 29.460 0.119 0.000 1.115 77 W HN 0.372 nan 8.180 nan 0.000 0.491 78 K N -0.029 120.426 120.400 0.092 0.000 2.001 78 K HA -0.053 4.267 4.320 0.001 0.000 0.208 78 K C 2.292 178.764 176.600 -0.214 0.000 1.048 78 K CA 2.251 58.248 56.287 -0.484 0.000 0.932 78 K CB -0.726 31.709 32.500 -0.108 0.000 0.715 78 K HN -0.084 nan 8.250 nan 0.000 0.437 79 A N 1.285 124.098 122.820 -0.011 0.000 1.849 79 A HA -0.280 4.040 4.320 0.001 0.000 0.217 79 A C 1.988 179.613 177.584 0.068 0.000 1.202 79 A CA 2.180 54.246 52.037 0.048 0.000 0.629 79 A CB -1.364 17.665 19.000 0.048 0.000 0.834 79 A HN 0.618 nan 8.150 nan 0.000 0.447 80 N N -1.639 117.131 118.700 0.117 0.000 2.064 80 N HA -0.262 4.478 4.740 0.001 0.000 0.200 80 N C 1.612 177.187 175.510 0.108 0.000 1.028 80 N CA 1.994 55.144 53.050 0.166 0.000 0.880 80 N CB -0.334 38.324 38.487 0.285 0.000 1.062 80 N HN 0.511 nan 8.380 nan 0.000 0.454 81 F N 2.010 121.902 119.950 -0.096 0.000 2.186 81 F HA -0.078 4.449 4.527 0.001 0.000 0.299 81 F C 2.519 178.196 175.800 -0.206 0.000 1.090 81 F CA 1.128 58.951 58.000 -0.295 0.000 1.307 81 F CB -0.188 38.502 39.000 -0.516 0.000 1.019 81 F HN -0.069 nan 8.300 nan 0.000 0.489 82 R N -0.228 120.370 120.500 0.163 0.000 2.107 82 R HA -0.198 4.142 4.340 0.001 0.000 0.223 82 R C 2.439 178.726 176.300 -0.021 0.000 1.138 82 R CA 2.400 58.634 56.100 0.222 0.000 0.900 82 R CB -1.276 29.181 30.300 0.262 0.000 0.814 82 R HN 0.383 nan 8.270 nan 0.000 0.437 83 C N 0.616 119.907 119.300 -0.015 0.000 2.344 83 C HA -0.310 4.151 4.460 0.001 0.000 0.267 83 C C 2.927 177.848 174.990 -0.115 0.000 1.124 83 C CA 1.276 60.265 59.018 -0.050 0.000 1.819 83 C CB -1.547 26.186 27.740 -0.013 0.000 2.098 83 C HN 0.802 nan 8.230 nan 0.000 0.442 84 A N -0.249 122.465 122.820 -0.178 0.000 1.859 84 A HA -0.267 4.054 4.320 0.001 0.000 0.218 84 A C 2.152 179.542 177.584 -0.322 0.000 1.209 84 A CA 2.424 54.300 52.037 -0.268 0.000 0.639 84 A CB -0.771 17.941 19.000 -0.481 0.000 0.835 84 A HN 0.564 nan 8.150 nan 0.000 0.450 85 M N -0.376 118.940 119.600 -0.475 0.000 2.192 85 M HA -0.208 4.272 4.480 0.001 0.000 0.259 85 M C 1.690 177.873 176.300 -0.194 0.000 1.071 85 M CA 1.608 56.693 55.300 -0.359 0.000 1.082 85 M CB -1.577 30.828 32.600 -0.325 0.000 1.373 85 M HN 0.497 nan 8.290 nan 0.000 0.408 86 N N 0.712 119.312 118.700 -0.166 0.000 2.030 86 N HA -0.109 4.632 4.740 0.001 0.000 0.194 86 N C 1.623 177.073 175.510 -0.100 0.000 1.074 86 N CA 2.012 54.992 53.050 -0.116 0.000 0.860 86 N CB -0.917 37.514 38.487 -0.094 0.000 1.055 86 N HN 0.281 nan 8.380 nan 0.000 0.429 87 S N 1.958 117.603 115.700 -0.093 0.000 2.411 87 S HA -0.261 4.210 4.470 0.001 0.000 0.293 87 S C 0.780 175.333 174.600 -0.077 0.000 1.146 87 S CA 1.074 59.226 58.200 -0.080 0.000 1.337 87 S CB -1.647 61.502 63.200 -0.084 0.000 1.258 87 S HN 0.400 nan 8.310 nan 0.000 0.453 88 L N 2.786 123.954 121.223 -0.091 0.000 2.931 88 L HA -0.086 4.254 4.340 0.001 0.000 0.321 88 L C -1.280 175.563 176.870 -0.045 0.000 1.210 88 L CA -0.305 54.493 54.840 -0.069 0.000 0.856 88 L CB -0.643 41.377 42.059 -0.065 0.000 1.164 88 L HN 0.325 nan 8.230 nan 0.000 0.527 89 P HA 0.024 nan 4.420 nan 0.000 0.260 89 P C 0.309 177.608 177.300 -0.002 0.000 1.222 89 P CA 0.261 63.347 63.100 -0.023 0.000 0.843 89 P CB 0.287 31.969 31.700 -0.030 0.000 1.159 90 D N 0.689 121.088 120.400 -0.002 0.000 2.460 90 D HA 0.143 4.784 4.640 0.001 0.000 0.229 90 D C 0.275 176.639 176.300 0.106 0.000 1.170 90 D CA -0.226 53.781 54.000 0.012 0.000 0.827 90 D CB -0.367 40.400 40.800 -0.055 0.000 0.973 90 D HN 0.250 nan 8.370 nan 0.000 0.496 91 I N 0.644 121.301 120.570 0.144 0.000 2.588 91 I HA 0.120 4.291 4.170 0.001 0.000 0.278 91 I C -0.622 175.552 176.117 0.095 0.000 1.144 91 I CA -0.672 60.791 61.300 0.271 0.000 1.074 91 I CB 1.750 39.975 38.000 0.376 0.000 1.235 91 I HN -0.089 nan 8.210 nan 0.000 0.472 92 E N 6.518 126.749 120.200 0.051 0.000 2.227 92 E HA 0.213 4.564 4.350 0.001 0.000 0.282 92 E C -0.382 176.169 176.600 -0.081 0.000 1.015 92 E CA -0.469 55.919 56.400 -0.021 0.000 0.823 92 E CB 1.623 31.313 29.700 -0.016 0.000 1.081 92 E HN 0.638 nan 8.360 nan 0.000 0.396 93 E N 4.059 124.187 120.200 -0.120 0.000 2.257 93 E HA 0.085 4.436 4.350 0.001 0.000 0.278 93 E C -0.199 176.317 176.600 -0.141 0.000 1.049 93 E CA -0.745 55.548 56.400 -0.179 0.000 0.876 93 E CB 0.888 30.466 29.700 -0.203 0.000 1.035 93 E HN 0.442 nan 8.360 nan 0.000 0.419 94 V N 4.012 123.841 119.914 -0.142 0.000 2.393 94 V HA 0.039 4.159 4.120 0.001 0.000 0.257 94 V C 1.154 177.186 176.094 -0.104 0.000 1.040 94 V CA -0.284 61.956 62.300 -0.100 0.000 1.097 94 V CB 0.438 32.207 31.823 -0.090 0.000 1.101 94 V HN 0.741 nan 8.190 nan 0.000 0.479 95 K N 1.897 122.241 120.400 -0.092 0.000 2.442 95 K HA -0.113 4.207 4.320 0.001 0.000 0.199 95 K C 0.226 176.779 176.600 -0.078 0.000 1.044 95 K CA 0.952 57.183 56.287 -0.094 0.000 0.941 95 K CB -0.072 32.380 32.500 -0.082 0.000 0.759 95 K HN 0.840 nan 8.250 nan 0.000 0.472 96 D N 1.868 122.230 120.400 -0.064 0.000 2.598 96 D HA 0.026 4.666 4.640 0.001 0.000 0.231 96 D C 0.526 176.795 176.300 -0.052 0.000 1.127 96 D CA 0.507 54.478 54.000 -0.049 0.000 1.126 96 D CB -0.249 40.529 40.800 -0.037 0.000 1.124 96 D HN 0.253 nan 8.370 nan 0.000 0.485 97 Q N -0.118 119.646 119.800 -0.060 0.000 2.835 97 Q HA 0.027 4.367 4.340 0.001 0.000 0.148 97 Q C 0.577 176.532 176.000 -0.075 0.000 0.521 97 Q CA 0.150 55.919 55.803 -0.057 0.000 1.059 97 Q CB -1.770 26.934 28.738 -0.056 0.000 1.458 97 Q HN 0.314 nan 8.270 nan 0.000 0.331 98 S N 1.031 116.688 115.700 -0.072 0.000 3.009 98 S HA 0.151 4.621 4.470 0.001 0.000 0.243 98 S C 0.638 175.214 174.600 -0.040 0.000 1.012 98 S CA -0.183 57.967 58.200 -0.084 0.000 1.113 98 S CB -0.553 62.605 63.200 -0.070 0.000 0.827 98 S HN 0.620 nan 8.310 nan 0.000 0.495 99 R N 1.487 121.975 120.500 -0.019 0.000 2.416 99 R HA -0.097 4.243 4.340 0.001 0.000 0.278 99 R C 0.906 177.243 176.300 0.062 0.000 0.954 99 R CA 0.548 56.666 56.100 0.029 0.000 1.077 99 R CB -0.352 29.982 30.300 0.056 0.000 0.832 99 R HN 0.575 nan 8.270 nan 0.000 0.432 100 N N 0.287 119.028 118.700 0.067 0.000 2.684 100 N HA 0.011 4.751 4.740 0.001 0.000 0.220 100 N C -0.503 175.063 175.510 0.094 0.000 1.037 100 N CA 0.742 53.840 53.050 0.080 0.000 0.975 100 N CB 0.314 38.830 38.487 0.049 0.000 1.426 100 N HN 0.436 nan 8.380 nan 0.000 0.450 101 K N -0.641 119.804 120.400 0.075 0.000 2.318 101 K HA 0.554 4.874 4.320 0.001 0.000 0.249 101 K C -0.102 176.547 176.600 0.082 0.000 0.942 101 K CA -0.080 56.254 56.287 0.079 0.000 0.808 101 K CB 1.448 33.980 32.500 0.054 0.000 1.189 101 K HN 0.184 nan 8.250 nan 0.000 0.428 102 G N 2.528 111.384 108.800 0.092 0.000 2.393 102 G HA2 -0.259 3.701 3.960 0.001 0.000 0.299 102 G HA3 -0.259 3.701 3.960 0.001 0.000 0.299 102 G C -0.222 174.735 174.900 0.095 0.000 0.990 102 G CA 0.766 45.918 45.100 0.086 0.000 1.118 102 G HN 0.932 nan 8.290 nan 0.000 0.513 103 S N -0.993 114.781 115.700 0.125 0.000 2.690 103 S HA 0.923 5.393 4.470 0.001 0.000 0.291 103 S C 0.112 174.827 174.600 0.192 0.000 1.138 103 S CA 0.354 58.641 58.200 0.146 0.000 1.013 103 S CB 2.656 65.958 63.200 0.170 0.000 1.053 103 S HN 2.063 nan 8.310 nan 0.000 0.539 104 S N -0.502 115.310 115.700 0.187 0.000 2.595 104 S HA 0.754 5.224 4.470 0.001 0.000 0.270 104 S C -0.984 173.689 174.600 0.120 0.000 1.145 104 S CA -0.777 57.565 58.200 0.238 0.000 0.825 104 S CB 0.683 63.986 63.200 0.171 0.000 1.107 104 S HN 1.660 nan 8.310 nan 0.000 0.461 105 A N 0.752 123.631 122.820 0.099 0.000 2.325 105 A HA 0.860 5.181 4.320 0.001 0.000 0.333 105 A C -0.489 177.002 177.584 -0.156 0.000 1.155 105 A CA -0.801 51.132 52.037 -0.174 0.000 0.814 105 A CB 0.964 19.643 19.000 -0.535 0.000 1.206 105 A HN 1.540 nan 8.150 nan 0.000 0.482 106 V N 2.205 121.988 119.914 -0.217 0.000 2.656 106 V HA 0.801 4.922 4.120 0.001 0.000 0.307 106 V C -0.411 175.477 176.094 -0.343 0.000 1.051 106 V CA -0.986 61.157 62.300 -0.262 0.000 0.893 106 V CB 1.427 33.151 31.823 -0.165 0.000 0.999 106 V HN 1.079 nan 8.190 nan 0.000 0.426 107 R N 2.413 122.585 120.500 -0.547 0.000 2.774 107 R HA 0.855 5.195 4.340 0.001 0.000 0.272 107 R C -1.673 174.397 176.300 -0.383 0.000 1.000 107 R CA -0.766 55.055 56.100 -0.465 0.000 0.906 107 R CB 1.771 31.766 30.300 -0.509 0.000 1.227 107 R HN 0.392 nan 8.270 nan 0.000 0.468 108 V N 1.448 121.271 119.914 -0.151 0.000 2.630 108 V HA 0.344 4.464 4.120 0.001 0.000 0.305 108 V C -0.855 175.318 176.094 0.132 0.000 1.046 108 V CA -0.795 61.498 62.300 -0.012 0.000 0.934 108 V CB 1.481 33.320 31.823 0.026 0.000 1.003 108 V HN 0.495 nan 8.190 nan 0.000 0.451 109 Y N 2.902 123.294 120.300 0.153 0.000 2.327 109 Y HA 0.493 5.043 4.550 0.001 0.000 0.336 109 Y C 0.680 176.631 175.900 0.085 0.000 1.035 109 Y CA -1.285 56.909 58.100 0.155 0.000 1.165 109 Y CB 0.816 39.381 38.460 0.176 0.000 1.181 109 Y HN 0.507 nan 8.280 nan 0.000 0.494 110 R N 4.705 125.334 120.500 0.215 0.000 2.502 110 R HA 0.066 4.406 4.340 0.001 0.000 0.292 110 R C 0.441 176.802 176.300 0.101 0.000 0.998 110 R CA 0.021 56.190 56.100 0.114 0.000 1.056 110 R CB -0.111 30.225 30.300 0.061 0.000 0.939 110 R HN 0.648 nan 8.270 nan 0.000 0.411 111 M N 0.000 119.655 119.600 0.091 0.000 2.572 111 M HA 0.000 4.480 4.480 0.001 0.000 0.227 111 M CA 0.000 55.346 55.300 0.076 0.000 0.988 111 M CB 0.000 32.646 32.600 0.077 0.000 1.302 111 M HN 0.000 nan 8.290 nan 0.000 0.411