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 2h61_1_F DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE H 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.311 176.300 0.019 0.000 1.140 0 M CA 0.000 55.310 55.300 0.017 0.000 0.988 0 M CB 0.000 32.612 32.600 0.021 0.000 1.302 1 S N 1.899 117.611 115.700 0.019 0.000 2.608 1 S HA 0.395 4.865 4.470 0.000 0.000 0.261 1 S C 0.635 175.250 174.600 0.025 0.000 1.314 1 S CA -0.226 57.986 58.200 0.020 0.000 0.992 1 S CB 0.719 63.931 63.200 0.019 0.000 0.935 1 S HN 0.711 nan 8.310 nan 0.000 0.564 2 E N 0.349 120.564 120.200 0.025 0.000 2.110 2 E HA -0.108 4.242 4.350 0.000 0.000 0.193 2 E C 1.817 178.440 176.600 0.038 0.000 0.988 2 E CA 0.782 57.201 56.400 0.031 0.000 0.804 2 E CB -0.572 29.146 29.700 0.030 0.000 0.745 2 E HN 0.685 nan 8.360 nan 0.000 0.458 3 L N 0.982 122.226 121.223 0.034 0.000 2.012 3 L HA -0.242 4.098 4.340 0.000 0.000 0.210 3 L C 2.228 179.124 176.870 0.043 0.000 1.073 3 L CA 1.644 56.507 54.840 0.038 0.000 0.748 3 L CB -0.151 41.926 42.059 0.029 0.000 0.891 3 L HN 0.139 nan 8.230 nan 0.000 0.431 4 E N -0.271 119.951 120.200 0.037 0.000 2.077 4 E HA -0.271 4.079 4.350 0.000 0.000 0.193 4 E C 2.163 178.790 176.600 0.046 0.000 0.989 4 E CA 1.475 57.898 56.400 0.038 0.000 0.800 4 E CB 0.044 29.762 29.700 0.030 0.000 0.746 4 E HN 0.460 nan 8.360 nan 0.000 0.452 5 K N 0.287 120.715 120.400 0.045 0.000 2.097 5 K HA -0.062 4.258 4.320 0.000 0.000 0.205 5 K C 2.098 178.738 176.600 0.067 0.000 1.050 5 K CA 0.954 57.272 56.287 0.051 0.000 0.938 5 K CB -0.044 32.483 32.500 0.045 0.000 0.718 5 K HN 0.046 nan 8.250 nan 0.000 0.442 6 A N 1.178 124.040 122.820 0.069 0.000 1.933 6 A HA -0.163 4.157 4.320 0.000 0.000 0.218 6 A C 2.101 179.750 177.584 0.108 0.000 1.175 6 A CA 1.443 53.532 52.037 0.087 0.000 0.628 6 A CB -0.457 18.592 19.000 0.081 0.000 0.814 6 A HN 0.181 nan 8.150 nan 0.000 0.444 7 M N -0.752 118.906 119.600 0.097 0.000 2.159 7 M HA -0.128 4.352 4.480 0.000 0.000 0.263 7 M C 1.998 178.377 176.300 0.131 0.000 1.063 7 M CA 1.294 56.667 55.300 0.121 0.000 1.110 7 M CB -0.365 32.292 32.600 0.095 0.000 1.374 7 M HN 0.244 nan 8.290 nan 0.000 0.411 8 V N 0.106 120.078 119.914 0.097 0.000 2.453 8 V HA -0.168 3.952 4.120 0.000 0.000 0.247 8 V C 2.600 178.766 176.094 0.120 0.000 1.048 8 V CA 1.722 64.073 62.300 0.086 0.000 1.049 8 V CB -1.111 30.748 31.823 0.060 0.000 0.672 8 V HN 0.499 nan 8.190 nan 0.000 0.457 9 A N 0.129 123.026 122.820 0.129 0.000 1.978 9 A HA -0.165 4.155 4.320 0.000 0.000 0.220 9 A C 2.191 179.910 177.584 0.225 0.000 1.170 9 A CA 1.745 53.874 52.037 0.153 0.000 0.636 9 A CB -0.491 18.589 19.000 0.132 0.000 0.810 9 A HN 0.529 nan 8.150 nan 0.000 0.448 10 L N -0.712 120.674 121.223 0.271 0.000 2.056 10 L HA -0.162 4.178 4.340 0.000 0.000 0.207 10 L C 2.458 179.648 176.870 0.533 0.000 1.078 10 L CA 1.264 56.370 54.840 0.444 0.000 0.749 10 L CB -0.614 41.714 42.059 0.449 0.000 0.901 10 L HN 0.353 nan 8.230 nan 0.000 0.433 11 I N -0.031 120.720 120.570 0.302 0.000 2.226 11 I HA -0.288 3.882 4.170 0.000 0.000 0.245 11 I C 2.105 178.359 176.117 0.227 0.000 1.100 11 I CA 1.232 62.559 61.300 0.045 0.000 1.374 11 I CB -0.438 37.482 38.000 -0.134 0.000 1.057 11 I HN 0.267 nan 8.210 nan 0.000 0.413 12 D N 0.336 120.874 120.400 0.229 0.000 2.117 12 D HA -0.152 4.488 4.640 0.000 0.000 0.198 12 D C 2.238 178.676 176.300 0.229 0.000 0.982 12 D CA 1.032 55.166 54.000 0.223 0.000 0.828 12 D CB -0.401 40.492 40.800 0.155 0.000 0.967 12 D HN 0.155 nan 8.370 nan 0.000 0.464 13 V N 0.298 120.363 119.914 0.253 0.000 2.427 13 V HA -0.201 3.920 4.120 0.000 0.000 0.248 13 V C 2.039 178.261 176.094 0.213 0.000 1.051 13 V CA 1.259 63.719 62.300 0.267 0.000 1.048 13 V CB -0.466 31.532 31.823 0.293 0.000 0.666 13 V HN 0.079 nan 8.190 nan 0.000 0.456 14 F N 1.337 121.260 119.950 -0.046 0.000 2.043 14 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 14 F C 2.226 177.918 175.800 -0.179 0.000 1.121 14 F CA 2.665 60.452 58.000 -0.354 0.000 1.199 14 F CB -0.635 38.175 39.000 -0.317 0.000 0.968 14 F HN 0.395 nan 8.300 nan 0.000 0.478 15 H N -0.953 118.200 119.070 0.138 0.000 2.423 15 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 15 H C 2.259 177.534 175.328 -0.089 0.000 1.075 15 H CA 1.343 57.393 56.048 0.004 0.000 1.342 15 H CB -0.271 29.556 29.762 0.107 0.000 1.395 15 H HN 0.449 nan 8.280 nan 0.000 0.530 16 Q N 0.131 119.968 119.800 0.062 0.000 2.112 16 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 16 Q C 1.031 176.844 176.000 -0.311 0.000 0.987 16 Q CA 1.789 57.530 55.803 -0.103 0.000 0.858 16 Q CB 0.025 28.730 28.738 -0.054 0.000 0.905 16 Q HN 0.590 nan 8.270 nan 0.000 0.420 17 Y N -0.649 119.547 120.300 -0.174 0.000 2.476 17 Y HA 0.030 4.580 4.550 -0.000 0.000 0.283 17 Y C 2.723 178.448 175.900 -0.292 0.000 1.109 17 Y CA 0.818 58.791 58.100 -0.212 0.000 1.246 17 Y CB 0.077 38.411 38.460 -0.210 0.000 1.068 17 Y HN 0.266 nan 8.280 nan 0.000 0.552 18 S N -0.848 114.653 115.700 -0.331 0.000 2.423 18 S HA -0.051 4.419 4.470 0.000 0.000 0.231 18 S C 2.048 176.525 174.600 -0.205 0.000 1.014 18 S CA 1.072 59.019 58.200 -0.423 0.000 0.965 18 S CB -0.719 61.976 63.200 -0.841 0.000 0.785 18 S HN 0.368 nan 8.310 nan 0.000 0.495 19 G N 0.716 109.428 108.800 -0.147 0.000 3.042 19 G HA2 0.169 4.129 3.960 0.000 0.000 0.212 19 G HA3 0.169 4.129 3.960 0.000 0.000 0.212 19 G C 1.456 176.286 174.900 -0.117 0.000 1.166 19 G CA -0.427 44.601 45.100 -0.120 0.000 0.767 19 G HN 0.447 nan 8.290 nan 0.000 0.546 20 R N 0.101 120.527 120.500 -0.124 0.000 2.073 20 R HA 0.067 4.407 4.340 0.000 0.000 0.234 20 R C 0.264 176.516 176.300 -0.080 0.000 1.134 20 R CA 0.943 56.978 56.100 -0.108 0.000 0.952 20 R CB 0.041 30.278 30.300 -0.105 0.000 0.850 20 R HN 0.350 nan 8.270 nan 0.000 0.433 21 E N -1.563 118.592 120.200 -0.074 0.000 2.356 21 E HA 0.358 4.708 4.350 0.000 0.000 0.275 21 E C -0.308 176.259 176.600 -0.055 0.000 0.904 21 E CA -0.214 56.152 56.400 -0.056 0.000 0.757 21 E CB 2.331 32.005 29.700 -0.043 0.000 1.232 21 E HN 0.236 nan 8.360 nan 0.000 0.442 22 G N 2.768 111.543 108.800 -0.042 0.000 2.596 22 G HA2 -0.311 3.649 3.960 0.000 0.000 0.295 22 G HA3 -0.311 3.649 3.960 0.000 0.000 0.295 22 G C -0.104 174.772 174.900 -0.040 0.000 1.240 22 G CA 0.319 45.400 45.100 -0.032 0.000 0.985 22 G HN 0.672 nan 8.290 nan 0.000 0.555 23 D N 1.158 121.545 120.400 -0.021 0.000 2.472 23 D HA 0.151 4.792 4.640 0.000 0.000 0.248 23 D C 1.562 177.821 176.300 -0.068 0.000 1.174 23 D CA -0.058 53.933 54.000 -0.015 0.000 0.883 23 D CB 0.696 41.524 40.800 0.047 0.000 1.149 23 D HN 0.307 nan 8.370 nan 0.000 0.488 24 K N 2.833 123.124 120.400 -0.182 0.000 2.486 24 K HA -0.069 4.251 4.320 0.000 0.000 0.194 24 K C 0.836 177.301 176.600 -0.225 0.000 1.033 24 K CA 0.615 56.743 56.287 -0.266 0.000 1.004 24 K CB 0.063 32.341 32.500 -0.370 0.000 0.798 24 K HN 0.553 nan 8.250 nan 0.000 0.495 25 H N -0.034 119.127 119.070 0.151 0.000 2.652 25 H HA 0.277 4.833 4.556 0.000 0.000 0.274 25 H C -0.161 175.382 175.328 0.358 0.000 1.021 25 H CA 0.018 56.247 56.048 0.303 0.000 1.187 25 H CB 0.825 30.736 29.762 0.249 0.000 1.505 25 H HN 0.025 nan 8.280 nan 0.000 0.530 26 K N 0.741 121.286 120.400 0.242 0.000 2.443 26 K HA 0.505 4.825 4.320 0.000 0.000 0.251 26 K C -0.840 175.726 176.600 -0.057 0.000 0.972 26 K CA -0.815 55.593 56.287 0.203 0.000 0.833 26 K CB 2.795 35.392 32.500 0.161 0.000 1.317 26 K HN -0.123 nan 8.250 nan 0.000 0.441 27 L N 2.937 124.121 121.223 -0.066 0.000 2.272 27 L HA 0.342 4.682 4.340 0.000 0.000 0.289 27 L C 0.244 177.086 176.870 -0.048 0.000 1.032 27 L CA -0.681 54.076 54.840 -0.138 0.000 0.810 27 L CB 0.880 42.838 42.059 -0.168 0.000 1.205 27 L HN 0.556 nan 8.230 nan 0.000 0.422 28 K N 2.702 123.073 120.400 -0.049 0.000 2.107 28 K HA 0.316 4.636 4.320 0.000 0.000 0.251 28 K C 0.292 176.870 176.600 -0.038 0.000 1.012 28 K CA -0.762 55.508 56.287 -0.028 0.000 0.920 28 K CB 1.260 33.746 32.500 -0.023 0.000 1.033 28 K HN 0.387 nan 8.250 nan 0.000 0.478 29 K N 0.492 120.874 120.400 -0.031 0.000 2.113 29 K HA -0.212 4.108 4.320 0.000 0.000 0.208 29 K C 2.263 178.840 176.600 -0.039 0.000 1.047 29 K CA 2.336 58.600 56.287 -0.039 0.000 0.928 29 K CB -0.300 32.182 32.500 -0.030 0.000 0.716 29 K HN 0.792 nan 8.250 nan 0.000 0.446 30 S N 1.168 116.851 115.700 -0.027 0.000 2.368 30 S HA -0.177 4.293 4.470 0.000 0.000 0.225 30 S C 1.849 176.443 174.600 -0.010 0.000 1.030 30 S CA 1.134 59.324 58.200 -0.017 0.000 0.999 30 S CB -0.266 62.927 63.200 -0.011 0.000 0.844 30 S HN 0.328 nan 8.310 nan 0.000 0.459 31 E N 1.190 121.381 120.200 -0.016 0.000 2.072 31 E HA 0.003 4.354 4.350 0.000 0.000 0.191 31 E C 2.159 178.732 176.600 -0.045 0.000 0.985 31 E CA 1.016 57.419 56.400 0.006 0.000 0.801 31 E CB -0.323 29.357 29.700 -0.032 0.000 0.750 31 E HN 0.413 nan 8.360 nan 0.000 0.452 32 L N 1.438 122.605 121.223 -0.094 0.000 2.017 32 L HA -0.234 4.106 4.340 0.000 0.000 0.208 32 L C 2.620 179.406 176.870 -0.140 0.000 1.073 32 L CA 1.497 56.253 54.840 -0.141 0.000 0.745 32 L CB -0.227 41.746 42.059 -0.143 0.000 0.894 32 L HN 0.093 nan 8.230 nan 0.000 0.432 33 K N -0.335 120.010 120.400 -0.092 0.000 2.020 33 K HA -0.247 4.073 4.320 0.000 0.000 0.212 33 K C 1.904 178.459 176.600 -0.075 0.000 1.050 33 K CA 1.764 58.009 56.287 -0.069 0.000 0.929 33 K CB -0.003 32.474 32.500 -0.038 0.000 0.714 33 K HN 0.259 nan 8.250 nan 0.000 0.443 34 E N 1.017 121.185 120.200 -0.054 0.000 2.110 34 E HA -0.190 4.160 4.350 0.000 0.000 0.193 34 E C 2.056 178.495 176.600 -0.268 0.000 0.988 34 E CA 0.792 57.179 56.400 -0.020 0.000 0.804 34 E CB -0.335 29.467 29.700 0.170 0.000 0.745 34 E HN 0.387 nan 8.360 nan 0.000 0.458 35 L N 0.649 121.498 121.223 -0.623 0.000 1.989 35 L HA -0.211 4.129 4.340 0.000 0.000 0.211 35 L C 2.356 178.994 176.870 -0.386 0.000 1.071 35 L CA 1.357 55.582 54.840 -1.025 0.000 0.749 35 L CB -0.227 41.391 42.059 -0.735 0.000 0.890 35 L HN 0.068 nan 8.230 nan 0.000 0.431 36 I N -0.069 120.402 120.570 -0.165 0.000 2.179 36 I HA -0.351 3.819 4.170 0.000 0.000 0.242 36 I C 2.112 178.209 176.117 -0.034 0.000 1.088 36 I CA 2.066 63.361 61.300 -0.008 0.000 1.357 36 I CB -0.573 37.455 38.000 0.047 0.000 1.051 36 I HN 0.391 nan 8.210 nan 0.000 0.409 37 N N 0.665 119.331 118.700 -0.057 0.000 2.223 37 N HA -0.153 4.587 4.740 0.000 0.000 0.185 37 N C 1.243 176.727 175.510 -0.044 0.000 1.016 37 N CA 1.108 54.136 53.050 -0.037 0.000 0.863 37 N CB -0.035 38.439 38.487 -0.023 0.000 0.983 37 N HN 0.372 nan 8.380 nan 0.000 0.429 38 N N -0.002 118.665 118.700 -0.055 0.000 2.368 38 N HA 0.020 4.760 4.740 0.000 0.000 0.178 38 N C 0.597 176.101 175.510 -0.011 0.000 1.076 38 N CA 0.627 53.674 53.050 -0.004 0.000 0.889 38 N CB 0.435 38.990 38.487 0.113 0.000 1.040 38 N HN 0.190 nan 8.380 nan 0.000 0.463 39 E N -0.235 119.931 120.200 -0.057 0.000 2.539 39 E HA 0.269 4.619 4.350 0.000 0.000 0.215 39 E C 0.540 177.112 176.600 -0.046 0.000 0.965 39 E CA 0.078 56.466 56.400 -0.020 0.000 1.019 39 E CB 1.014 30.709 29.700 -0.008 0.000 1.059 39 E HN 0.245 nan 8.360 nan 0.000 0.496 40 L N 1.686 122.881 121.223 -0.047 0.000 3.066 40 L HA 0.154 4.494 4.340 0.000 0.000 0.265 40 L C 1.748 178.577 176.870 -0.069 0.000 1.232 40 L CA 0.070 54.882 54.840 -0.047 0.000 1.031 40 L CB 0.255 42.364 42.059 0.083 0.000 1.379 40 L HN -0.036 nan 8.230 nan 0.000 0.563 41 S N -1.585 114.017 115.700 -0.163 0.000 2.442 41 S HA -0.197 4.273 4.470 0.000 0.000 0.236 41 S C 1.385 175.776 174.600 -0.348 0.000 1.007 41 S CA 1.144 59.187 58.200 -0.263 0.000 0.965 41 S CB -0.370 62.620 63.200 -0.350 0.000 0.773 41 S HN 0.589 nan 8.310 nan 0.000 0.504 42 H N -1.169 117.874 119.070 -0.044 0.000 2.575 42 H HA 0.390 4.947 4.556 0.000 0.000 0.267 42 H C 0.682 176.188 175.328 0.297 0.000 0.966 42 H CA 0.400 56.477 56.048 0.047 0.000 1.165 42 H CB 0.128 29.886 29.762 -0.007 0.000 1.433 42 H HN 0.381 nan 8.280 nan 0.000 0.544 43 F N -0.354 119.622 119.950 0.042 0.000 2.637 43 F HA 0.376 4.903 4.527 -0.000 0.000 0.284 43 F C 0.265 176.056 175.800 -0.014 0.000 1.105 43 F CA -0.034 57.967 58.000 0.001 0.000 1.356 43 F CB 0.515 39.522 39.000 0.011 0.000 1.096 43 F HN -0.069 nan 8.300 nan 0.000 0.616 44 L N 0.438 121.774 121.223 0.189 0.000 2.401 44 L HA 0.357 4.697 4.340 0.000 0.000 0.266 44 L C -0.240 176.668 176.870 0.062 0.000 0.991 44 L CA -0.970 53.939 54.840 0.116 0.000 0.818 44 L CB 2.255 44.396 42.059 0.137 0.000 1.321 44 L HN -0.292 nan 8.230 nan 0.000 0.413 45 E N 1.931 122.159 120.200 0.047 0.000 2.384 45 E HA 0.006 4.357 4.350 0.000 0.000 0.266 45 E C -0.312 176.303 176.600 0.025 0.000 1.012 45 E CA -0.067 56.348 56.400 0.025 0.000 0.901 45 E CB 0.981 30.692 29.700 0.020 0.000 0.967 45 E HN 0.439 nan 8.360 nan 0.000 0.435 46 E N 2.139 122.343 120.200 0.007 0.000 2.708 46 E HA -0.104 4.246 4.350 0.000 0.000 0.260 46 E C -0.559 176.047 176.600 0.010 0.000 0.937 46 E CA 0.276 56.677 56.400 0.002 0.000 0.953 46 E CB 0.230 29.926 29.700 -0.008 0.000 0.915 46 E HN 0.324 nan 8.360 nan 0.000 0.487 47 I N 4.845 125.420 120.570 0.009 0.000 2.365 47 I HA 0.146 4.316 4.170 0.000 0.000 0.291 47 I C 0.848 176.966 176.117 0.000 0.000 1.004 47 I CA 0.053 61.358 61.300 0.007 0.000 1.311 47 I CB 1.093 39.096 38.000 0.006 0.000 1.401 47 I HN 0.673 nan 8.210 nan 0.000 0.491 48 K N 3.435 123.836 120.400 0.001 0.000 2.554 48 K HA 0.383 4.703 4.320 0.000 0.000 0.211 48 K C -0.393 176.207 176.600 -0.001 0.000 1.226 48 K CA -0.392 55.894 56.287 -0.001 0.000 1.025 48 K CB 0.542 33.042 32.500 0.000 0.000 1.021 48 K HN 0.418 nan 8.250 nan 0.000 0.600 49 E N 1.577 121.777 120.200 -0.000 0.000 2.165 49 E HA 0.076 4.426 4.350 0.000 0.000 0.266 49 E C -0.064 176.534 176.600 -0.003 0.000 0.889 49 E CA -0.657 55.743 56.400 -0.001 0.000 0.756 49 E CB 1.971 31.672 29.700 0.002 0.000 1.131 49 E HN -0.018 nan 8.360 nan 0.000 0.411 50 Q N 2.199 121.996 119.800 -0.004 0.000 2.105 50 Q HA -0.331 4.009 4.340 0.000 0.000 0.217 50 Q C 0.990 176.986 176.000 -0.006 0.000 1.029 50 Q CA 2.403 58.203 55.803 -0.006 0.000 0.899 50 Q CB -0.032 28.703 28.738 -0.004 0.000 1.000 50 Q HN 0.572 nan 8.270 nan 0.000 0.414 51 E N -1.238 118.960 120.200 -0.003 0.000 2.150 51 E HA -0.079 4.271 4.350 0.000 0.000 0.193 51 E C 2.007 178.607 176.600 -0.001 0.000 0.985 51 E CA 1.135 57.534 56.400 -0.001 0.000 0.814 51 E CB -0.156 29.545 29.700 0.001 0.000 0.752 51 E HN 0.252 nan 8.360 nan 0.000 0.466 52 V N 0.327 120.241 119.914 0.000 0.000 2.307 52 V HA -0.228 3.892 4.120 0.000 0.000 0.245 52 V C 2.213 178.303 176.094 -0.005 0.000 1.045 52 V CA 1.446 63.748 62.300 0.004 0.000 1.024 52 V CB -0.526 31.302 31.823 0.009 0.000 0.651 52 V HN 0.151 nan 8.190 nan 0.000 0.449 53 V N 0.240 120.146 119.914 -0.014 0.000 2.255 53 V HA -0.292 3.828 4.120 0.000 0.000 0.247 53 V C 2.280 178.358 176.094 -0.028 0.000 1.051 53 V CA 2.292 64.574 62.300 -0.030 0.000 1.018 53 V CB -0.945 30.860 31.823 -0.030 0.000 0.641 53 V HN 0.477 nan 8.190 nan 0.000 0.445 54 D N -0.033 120.357 120.400 -0.016 0.000 2.149 54 D HA -0.188 4.453 4.640 0.000 0.000 0.198 54 D C 2.159 178.453 176.300 -0.010 0.000 0.990 54 D CA 1.673 55.665 54.000 -0.012 0.000 0.839 54 D CB -0.241 40.555 40.800 -0.007 0.000 0.948 54 D HN 0.512 nan 8.370 nan 0.000 0.460 55 K N 0.601 120.997 120.400 -0.006 0.000 2.057 55 K HA -0.082 4.238 4.320 0.000 0.000 0.206 55 K C 1.975 178.575 176.600 0.000 0.000 1.050 55 K CA 0.748 57.035 56.287 0.000 0.000 0.935 55 K CB 0.076 32.580 32.500 0.007 0.000 0.715 55 K HN -0.059 nan 8.250 nan 0.000 0.439 56 V N 1.476 121.384 119.914 -0.010 0.000 2.295 56 V HA -0.265 3.855 4.120 0.000 0.000 0.246 56 V C 2.458 178.525 176.094 -0.046 0.000 1.049 56 V CA 1.941 64.226 62.300 -0.025 0.000 1.024 56 V CB -0.461 31.317 31.823 -0.075 0.000 0.648 56 V HN 0.431 nan 8.190 nan 0.000 0.447 57 M N 0.598 120.169 119.600 -0.049 0.000 2.086 57 M HA -0.149 4.331 4.480 0.000 0.000 0.261 57 M C 1.987 178.279 176.300 -0.013 0.000 1.067 57 M CA 1.943 57.220 55.300 -0.039 0.000 1.116 57 M CB -0.605 31.976 32.600 -0.032 0.000 1.348 57 M HN 0.280 nan 8.290 nan 0.000 0.407 58 E N -0.674 119.522 120.200 -0.006 0.000 2.209 58 E HA -0.146 4.204 4.350 0.000 0.000 0.196 58 E C 1.717 178.322 176.600 0.007 0.000 0.993 58 E CA 1.943 58.344 56.400 0.002 0.000 0.819 58 E CB -0.546 29.155 29.700 0.003 0.000 0.745 58 E HN 0.592 nan 8.360 nan 0.000 0.477 59 T N 0.128 114.688 114.554 0.010 0.000 2.857 59 T HA -0.007 4.343 4.350 0.000 0.000 0.266 59 T C 1.668 176.383 174.700 0.024 0.000 1.048 59 T CA 1.105 63.218 62.100 0.021 0.000 1.139 59 T CB -0.045 68.845 68.868 0.036 0.000 0.874 59 T HN 0.146 nan 8.240 nan 0.000 0.455 60 L N 0.340 121.574 121.223 0.019 0.000 2.249 60 L HA 0.171 4.511 4.340 0.000 0.000 0.207 60 L C 0.914 177.799 176.870 0.025 0.000 1.090 60 L CA 0.268 55.124 54.840 0.027 0.000 0.802 60 L CB -0.272 41.795 42.059 0.013 0.000 0.947 60 L HN 0.099 nan 8.230 nan 0.000 0.453 61 D N 1.090 121.502 120.400 0.019 0.000 2.385 61 D HA -0.035 4.605 4.640 0.000 0.000 0.260 61 D C 0.831 177.143 176.300 0.021 0.000 1.326 61 D CA 0.228 54.242 54.000 0.023 0.000 1.023 61 D CB 0.288 41.099 40.800 0.019 0.000 1.083 61 D HN 0.062 nan 8.370 nan 0.000 0.517 62 N N 2.349 121.062 118.700 0.022 0.000 2.415 62 N HA -0.077 4.663 4.740 0.000 0.000 0.176 62 N C 0.632 176.153 175.510 0.018 0.000 1.042 62 N CA 0.385 53.446 53.050 0.017 0.000 0.902 62 N CB 0.313 38.807 38.487 0.013 0.000 0.986 62 N HN 0.535 nan 8.380 nan 0.000 0.447 63 D N -0.832 119.582 120.400 0.024 0.000 2.349 63 D HA 0.145 4.785 4.640 0.000 0.000 0.214 63 D C 1.097 177.411 176.300 0.024 0.000 1.063 63 D CA 0.159 54.174 54.000 0.024 0.000 0.847 63 D CB -0.185 40.632 40.800 0.030 0.000 0.933 63 D HN 0.116 nan 8.370 nan 0.000 0.513 64 G N 1.812 110.626 108.800 0.023 0.000 2.147 64 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 64 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 64 G C 0.481 175.394 174.900 0.022 0.000 1.005 64 G CA 0.461 45.572 45.100 0.020 0.000 0.713 64 G HN 0.529 nan 8.290 nan 0.000 0.515 65 D N -0.423 119.994 120.400 0.028 0.000 2.340 65 D HA 0.344 4.984 4.640 0.000 0.000 0.220 65 D C 1.833 178.148 176.300 0.026 0.000 1.039 65 D CA 0.614 54.632 54.000 0.030 0.000 0.866 65 D CB -0.622 40.202 40.800 0.040 0.000 0.913 65 D HN 1.549 nan 8.370 nan 0.000 0.523 66 G N -0.127 108.686 108.800 0.022 0.000 2.153 66 G HA2 -0.284 3.677 3.960 0.000 0.000 0.252 66 G HA3 -0.284 3.677 3.960 0.000 0.000 0.252 66 G C -0.074 174.837 174.900 0.018 0.000 0.994 66 G CA 0.486 45.595 45.100 0.016 0.000 0.698 66 G HN 0.495 nan 8.290 nan 0.000 0.521 67 E N -1.678 118.541 120.200 0.031 0.000 2.433 67 E HA 0.529 4.879 4.350 0.000 0.000 0.273 67 E C -0.756 175.883 176.600 0.065 0.000 0.950 67 E CA -0.683 55.742 56.400 0.041 0.000 0.796 67 E CB 2.110 31.841 29.700 0.053 0.000 1.330 67 E HN 0.308 nan 8.360 nan 0.000 0.455 68 C N 2.798 122.153 119.300 0.092 0.000 2.264 68 C HA 0.311 4.771 4.460 0.000 0.000 0.322 68 C C -0.169 174.988 174.990 0.279 0.000 1.210 68 C CA -0.585 58.522 59.018 0.148 0.000 1.539 68 C CB -1.345 26.478 27.740 0.138 0.000 2.167 68 C HN 0.726 nan 8.230 nan 0.000 0.463 69 D N 2.806 123.341 120.400 0.225 0.000 2.440 69 D HA 0.065 4.705 4.640 0.000 0.000 0.269 69 D C 0.746 177.084 176.300 0.063 0.000 1.249 69 D CA -0.653 53.507 54.000 0.267 0.000 1.055 69 D CB 0.121 41.025 40.800 0.174 0.000 1.104 69 D HN 0.409 nan 8.370 nan 0.000 0.561 70 F N -0.554 119.198 119.950 -0.329 0.000 2.206 70 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 70 F C 2.494 178.149 175.800 -0.241 0.000 1.090 70 F CA 1.434 58.958 58.000 -0.793 0.000 1.323 70 F CB -0.233 38.221 39.000 -0.909 0.000 1.028 70 F HN 0.427 nan 8.300 nan 0.000 0.492 71 Q N 0.392 120.092 119.800 -0.167 0.000 2.077 71 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 71 Q C 2.075 177.977 176.000 -0.163 0.000 0.989 71 Q CA 2.417 58.133 55.803 -0.145 0.000 0.853 71 Q CB -0.193 28.535 28.738 -0.017 0.000 0.907 71 Q HN 0.565 nan 8.270 nan 0.000 0.418 72 E N -0.380 119.774 120.200 -0.076 0.000 2.077 72 E HA -0.204 4.146 4.350 0.000 0.000 0.193 72 E C 1.727 178.331 176.600 0.007 0.000 0.989 72 E CA 1.139 57.532 56.400 -0.013 0.000 0.800 72 E CB -0.275 29.452 29.700 0.045 0.000 0.746 72 E HN 0.352 nan 8.360 nan 0.000 0.452 73 F N 1.310 121.151 119.950 -0.182 0.000 2.126 73 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 73 F C 2.084 177.780 175.800 -0.174 0.000 1.096 73 F CA 1.217 59.145 58.000 -0.121 0.000 1.255 73 F CB -0.041 38.862 39.000 -0.162 0.000 0.997 73 F HN -0.041 nan 8.300 nan 0.000 0.479 74 M N 0.257 119.575 119.600 -0.470 0.000 2.267 74 M HA -0.147 4.333 4.480 0.000 0.000 0.263 74 M C 2.435 178.573 176.300 -0.270 0.000 1.063 74 M CA 1.470 56.500 55.300 -0.450 0.000 1.090 74 M CB -1.949 30.411 32.600 -0.401 0.000 1.392 74 M HN 0.332 nan 8.290 nan 0.000 0.422 75 A N -0.603 122.118 122.820 -0.164 0.000 1.897 75 A HA -0.169 4.151 4.320 0.000 0.000 0.215 75 A C 2.068 179.614 177.584 -0.064 0.000 1.181 75 A CA 1.001 52.984 52.037 -0.090 0.000 0.620 75 A CB -0.965 18.012 19.000 -0.038 0.000 0.821 75 A HN 0.390 nan 8.150 nan 0.000 0.443 76 F N 1.016 120.840 119.950 -0.210 0.000 2.065 76 F HA -0.217 4.310 4.527 0.000 0.000 0.298 76 F C 2.312 177.947 175.800 -0.273 0.000 1.112 76 F CA 2.066 59.938 58.000 -0.213 0.000 1.212 76 F CB -0.599 38.282 39.000 -0.199 0.000 0.975 76 F HN 0.034 nan 8.300 nan 0.000 0.476 77 V N 0.526 120.139 119.914 -0.502 0.000 2.282 77 V HA -0.364 3.756 4.120 0.000 0.000 0.249 77 V C 2.743 178.638 176.094 -0.332 0.000 1.057 77 V CA 1.978 63.980 62.300 -0.497 0.000 1.032 77 V CB -1.671 29.864 31.823 -0.479 0.000 0.645 77 V HN 0.521 nan 8.190 nan 0.000 0.447 78 A N -0.417 122.252 122.820 -0.253 0.000 1.883 78 A HA -0.287 4.033 4.320 0.000 0.000 0.217 78 A C 2.300 179.775 177.584 -0.182 0.000 1.186 78 A CA 2.420 54.352 52.037 -0.175 0.000 0.624 78 A CB -0.592 18.329 19.000 -0.131 0.000 0.822 78 A HN 0.484 nan 8.150 nan 0.000 0.444 79 M N 0.069 119.544 119.600 -0.208 0.000 2.080 79 M HA -0.139 4.341 4.480 0.000 0.000 0.260 79 M C 2.004 178.161 176.300 -0.237 0.000 1.068 79 M CA 2.290 57.475 55.300 -0.191 0.000 1.109 79 M CB -0.558 31.949 32.600 -0.156 0.000 1.342 79 M HN 0.226 nan 8.290 nan 0.000 0.405 80 V N 0.506 120.196 119.914 -0.373 0.000 2.358 80 V HA -0.239 3.881 4.120 0.000 0.000 0.246 80 V C 2.362 178.343 176.094 -0.188 0.000 1.047 80 V CA 2.245 64.356 62.300 -0.315 0.000 1.035 80 V CB -1.269 30.295 31.823 -0.433 0.000 0.658 80 V HN 0.561 nan 8.190 nan 0.000 0.452 81 T N -0.663 113.797 114.554 -0.158 0.000 2.777 81 T HA -0.183 4.168 4.350 0.000 0.000 0.266 81 T C 1.977 176.638 174.700 -0.066 0.000 1.040 81 T CA 1.971 64.023 62.100 -0.080 0.000 1.141 81 T CB -0.424 68.412 68.868 -0.052 0.000 0.868 81 T HN 0.507 nan 8.240 nan 0.000 0.444 82 T N 2.114 116.618 114.554 -0.085 0.000 2.720 82 T HA -0.090 4.260 4.350 0.000 0.000 0.268 82 T C 2.395 177.057 174.700 -0.063 0.000 1.037 82 T CA 1.240 63.309 62.100 -0.050 0.000 1.144 82 T CB -0.587 68.236 68.868 -0.076 0.000 0.864 82 T HN 0.451 nan 8.240 nan 0.000 0.444 83 A N 0.306 123.047 122.820 -0.132 0.000 1.908 83 A HA -0.164 4.156 4.320 0.000 0.000 0.218 83 A C 2.742 180.195 177.584 -0.217 0.000 1.181 83 A CA 1.774 53.693 52.037 -0.196 0.000 0.627 83 A CB -1.416 17.491 19.000 -0.154 0.000 0.818 83 A HN 0.648 nan 8.150 nan 0.000 0.445 84 C N -1.005 118.185 119.300 -0.183 0.000 2.446 84 C HA -0.116 4.344 4.460 0.000 0.000 0.277 84 C C 2.671 177.516 174.990 -0.242 0.000 1.275 84 C CA 1.356 60.210 59.018 -0.273 0.000 1.727 84 C CB -1.358 26.113 27.740 -0.449 0.000 2.010 84 C HN 0.768 nan 8.230 nan 0.000 0.486 85 H N 0.365 119.347 119.070 -0.146 0.000 2.426 85 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 85 H C 1.948 177.224 175.328 -0.087 0.000 1.107 85 H CA 2.215 58.243 56.048 -0.033 0.000 1.298 85 H CB -0.242 29.508 29.762 -0.019 0.000 1.377 85 H HN 0.650 nan 8.280 nan 0.000 0.519 86 E N -0.411 119.597 120.200 -0.320 0.000 2.152 86 E HA -0.093 4.257 4.350 0.000 0.000 0.192 86 E C 2.074 178.388 176.600 -0.477 0.000 0.983 86 E CA 0.690 56.831 56.400 -0.432 0.000 0.818 86 E CB -0.108 29.358 29.700 -0.389 0.000 0.758 86 E HN 0.460 nan 8.360 nan 0.000 0.467 87 F N -0.378 119.307 119.950 -0.443 0.000 2.216 87 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 87 F C 1.645 177.108 175.800 -0.562 0.000 1.085 87 F CA 0.909 58.575 58.000 -0.557 0.000 1.326 87 F CB -0.063 38.511 39.000 -0.710 0.000 1.027 87 F HN 0.027 nan 8.300 nan 0.000 0.497 88 F N -0.756 119.117 119.950 -0.127 0.000 2.743 88 F HA 0.042 4.569 4.527 0.000 0.000 0.297 88 F C 0.841 176.616 175.800 -0.042 0.000 1.131 88 F CA -0.155 57.791 58.000 -0.090 0.000 1.426 88 F CB 0.083 39.063 39.000 -0.032 0.000 1.116 88 F HN -0.261 nan 8.300 nan 0.000 0.583 89 E N 2.219 122.399 120.200 -0.034 0.000 1.936 89 E HA 0.141 4.491 4.350 0.000 0.000 0.267 89 E C -0.569 176.094 176.600 0.105 0.000 1.076 89 E CA 0.130 56.513 56.400 -0.028 0.000 0.870 89 E CB -0.013 29.543 29.700 -0.241 0.000 1.093 89 E HN 0.382 nan 8.360 nan 0.000 0.411 90 H N 0.000 119.065 119.070 -0.009 0.000 2.539 90 H HA 0.000 4.556 4.556 0.000 0.000 0.296 90 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 90 H CB 0.000 29.771 29.762 0.016 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496