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 3ohd_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.286 177.300 -0.024 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 3 I N 0.595 121.153 120.570 -0.020 0.000 2.433 3 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 3 I C 0.101 176.212 176.117 -0.009 0.000 1.001 3 I CA -0.429 60.864 61.300 -0.011 0.000 1.119 3 I CB 0.898 38.893 38.000 -0.008 0.000 1.289 3 I HN 0.452 nan 8.210 nan 0.000 0.438 4 T N 2.922 117.473 114.554 -0.005 0.000 2.868 4 T HA 0.315 4.665 4.350 -0.000 0.000 0.292 4 T C 1.030 175.728 174.700 -0.003 0.000 1.028 4 T CA -0.512 61.585 62.100 -0.004 0.000 1.059 4 T CB 1.221 70.087 68.868 -0.003 0.000 0.991 4 T HN 0.716 nan 8.240 nan 0.000 0.531 5 K N 1.052 121.450 120.400 -0.003 0.000 2.057 5 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 5 K C 2.278 178.878 176.600 0.000 0.000 1.049 5 K CA 1.646 57.931 56.287 -0.002 0.000 0.931 5 K CB -0.136 32.362 32.500 -0.003 0.000 0.714 5 K HN 0.712 nan 8.250 nan 0.000 0.440 6 E N 1.234 121.434 120.200 -0.000 0.000 2.031 6 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 6 E C 2.115 178.717 176.600 0.003 0.000 0.994 6 E CA 1.109 57.509 56.400 0.001 0.000 0.800 6 E CB -0.021 29.678 29.700 -0.001 0.000 0.752 6 E HN 0.316 nan 8.360 nan 0.000 0.447 7 E N 1.008 121.210 120.200 0.004 0.000 2.209 7 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 7 E C 1.985 178.594 176.600 0.014 0.000 0.993 7 E CA 1.068 57.474 56.400 0.008 0.000 0.819 7 E CB 0.108 29.813 29.700 0.007 0.000 0.745 7 E HN 0.044 nan 8.360 nan 0.000 0.477 8 K N -0.133 120.273 120.400 0.010 0.000 2.007 8 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 8 K C 2.288 178.899 176.600 0.018 0.000 1.047 8 K CA 1.123 57.418 56.287 0.013 0.000 0.937 8 K CB 0.087 32.590 32.500 0.005 0.000 0.718 8 K HN -0.009 nan 8.250 nan 0.000 0.438 9 Q N 1.257 121.064 119.800 0.011 0.000 2.112 9 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 9 Q C 1.943 177.949 176.000 0.011 0.000 0.987 9 Q CA 1.721 57.529 55.803 0.008 0.000 0.858 9 Q CB -0.392 28.347 28.738 0.002 0.000 0.905 9 Q HN 0.208 nan 8.270 nan 0.000 0.420 10 K N 0.614 121.020 120.400 0.010 0.000 2.032 10 K HA -0.168 4.152 4.320 -0.000 0.000 0.218 10 K C 1.947 178.560 176.600 0.021 0.000 1.054 10 K CA 2.032 58.322 56.287 0.005 0.000 0.941 10 K CB -0.752 31.752 32.500 0.007 0.000 0.720 10 K HN 0.069 nan 8.250 nan 0.000 0.449 11 V N 1.142 121.097 119.914 0.068 0.000 2.295 11 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 11 V C 2.357 178.574 176.094 0.205 0.000 1.049 11 V CA 2.088 64.493 62.300 0.174 0.000 1.024 11 V CB -0.474 31.456 31.823 0.178 0.000 0.648 11 V HN 0.344 nan 8.190 nan 0.000 0.447 12 I N -0.157 120.475 120.570 0.103 0.000 2.099 12 I HA -0.350 3.820 4.170 -0.000 0.000 0.239 12 I C 2.698 178.839 176.117 0.040 0.000 1.066 12 I CA 1.882 63.224 61.300 0.069 0.000 1.324 12 I CB -0.744 37.269 38.000 0.021 0.000 1.037 12 I HN 0.346 nan 8.210 nan 0.000 0.401 13 Q N 0.634 120.437 119.800 0.005 0.000 2.014 13 Q HA -0.300 4.040 4.340 -0.000 0.000 0.207 13 Q C 2.210 178.174 176.000 -0.060 0.000 0.993 13 Q CA 2.061 57.847 55.803 -0.030 0.000 0.850 13 Q CB -0.367 28.353 28.738 -0.031 0.000 0.916 13 Q HN 0.358 nan 8.270 nan 0.000 0.417 14 E N 0.121 120.262 120.200 -0.098 0.000 2.273 14 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 14 E C 0.937 177.282 176.600 -0.425 0.000 1.002 14 E CA 1.279 57.518 56.400 -0.268 0.000 0.828 14 E CB -0.049 29.441 29.700 -0.352 0.000 0.747 14 E HN 0.374 nan 8.360 nan 0.000 0.491 15 F N -0.823 119.098 119.950 -0.048 0.000 2.727 15 F HA 0.450 4.977 4.527 -0.000 0.000 0.302 15 F C 1.001 176.753 175.800 -0.079 0.000 1.107 15 F CA 0.004 57.973 58.000 -0.052 0.000 1.277 15 F CB 0.068 39.041 39.000 -0.044 0.000 1.079 15 F HN -0.049 nan 8.300 nan 0.000 0.594 16 A N 0.972 123.808 122.820 0.028 0.000 2.586 16 A HA -0.010 4.311 4.320 -0.000 0.000 0.231 16 A C 1.478 178.989 177.584 -0.122 0.000 1.055 16 A CA -0.035 51.931 52.037 -0.119 0.000 0.756 16 A CB 0.331 19.216 19.000 -0.192 0.000 0.988 16 A HN 0.258 nan 8.150 nan 0.000 0.509 17 R N 0.208 120.578 120.500 -0.217 0.000 2.240 17 R HA 0.120 4.460 4.340 -0.000 0.000 0.203 17 R C -0.602 175.751 176.300 0.088 0.000 1.011 17 R CA 0.799 56.878 56.100 -0.035 0.000 1.007 17 R CB -0.592 29.761 30.300 0.088 0.000 0.911 17 R HN 0.825 nan 8.270 nan 0.000 0.468 18 F N -2.779 117.189 119.950 0.030 0.000 2.708 18 F HA 0.437 4.964 4.527 0.000 0.000 0.309 18 F C -3.049 172.762 175.800 0.018 0.000 1.120 18 F CA -3.463 54.549 58.000 0.020 0.000 0.978 18 F CB 0.198 39.210 39.000 0.020 0.000 1.283 18 F HN -0.279 nan 8.300 nan 0.000 0.439 19 P HA 0.240 nan 4.420 nan 0.000 0.262 19 P C 0.741 178.136 177.300 0.159 0.000 1.151 19 P CA 2.396 65.579 63.100 0.137 0.000 0.757 19 P CB 0.113 31.900 31.700 0.144 0.000 0.754 20 G N 3.458 112.280 108.800 0.036 0.000 2.514 20 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.265 20 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.265 20 G C -0.180 174.630 174.900 -0.149 0.000 1.150 20 G CA 0.558 45.669 45.100 0.017 0.000 0.959 20 G HN 0.832 nan 8.290 nan 0.000 0.556 21 D N -0.796 119.518 120.400 -0.143 0.000 2.897 21 D HA -0.066 4.574 4.640 -0.000 0.000 0.250 21 D C 0.837 177.037 176.300 -0.166 0.000 1.086 21 D CA 2.382 56.167 54.000 -0.359 0.000 0.799 21 D CB -1.648 38.483 40.800 -1.116 0.000 1.043 21 D HN 1.773 nan 8.370 nan 0.000 0.427 22 T N -0.347 114.175 114.554 -0.053 0.000 3.820 22 T HA 0.582 4.932 4.350 -0.000 0.000 0.224 22 T C 1.015 175.703 174.700 -0.021 0.000 0.869 22 T CA 0.501 62.583 62.100 -0.031 0.000 0.932 22 T CB 0.500 69.365 68.868 -0.006 0.000 1.259 22 T HN 0.730 nan 8.240 nan 0.000 0.676 23 G N 0.380 109.159 108.800 -0.036 0.000 2.539 23 G HA2 0.524 4.484 3.960 -0.000 0.000 0.138 23 G HA3 0.524 4.484 3.960 -0.000 0.000 0.138 23 G C -0.422 174.465 174.900 -0.022 0.000 1.148 23 G CA 0.300 45.389 45.100 -0.019 0.000 1.057 23 G HN 1.598 nan 8.290 nan 0.000 0.511 24 S N -2.781 112.922 115.700 0.004 0.000 3.661 24 S HA -0.092 4.378 4.470 -0.000 0.000 0.772 24 S C 1.121 175.735 174.600 0.023 0.000 1.194 24 S CA 1.428 59.644 58.200 0.026 0.000 1.148 24 S CB -1.377 61.833 63.200 0.017 0.000 0.564 24 S HN 1.942 nan 8.310 nan 0.000 0.482 25 T N 2.770 117.361 114.554 0.061 0.000 2.595 25 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 25 T C 1.765 176.483 174.700 0.030 0.000 1.058 25 T CA 1.848 63.992 62.100 0.072 0.000 1.166 25 T CB -0.788 68.180 68.868 0.166 0.000 0.863 25 T HN 0.725 nan 8.240 nan 0.000 0.415 26 E N 0.833 121.053 120.200 0.035 0.000 2.055 26 E HA -0.155 4.195 4.350 -0.000 0.000 0.209 26 E C 2.467 179.026 176.600 -0.069 0.000 1.036 26 E CA 1.183 57.585 56.400 0.003 0.000 0.849 26 E CB -1.155 28.575 29.700 0.050 0.000 0.767 26 E HN 0.342 nan 8.360 nan 0.000 0.461 27 V N 1.669 121.560 119.914 -0.037 0.000 2.237 27 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 27 V C 2.630 178.666 176.094 -0.097 0.000 1.046 27 V CA 2.129 64.396 62.300 -0.055 0.000 1.007 27 V CB -0.755 31.056 31.823 -0.020 0.000 0.638 27 V HN 0.271 nan 8.190 nan 0.000 0.445 28 Q N -0.381 119.382 119.800 -0.062 0.000 2.103 28 Q HA -0.275 4.065 4.340 -0.000 0.000 0.213 28 Q C 2.287 178.236 176.000 -0.084 0.000 1.008 28 Q CA 2.732 58.500 55.803 -0.058 0.000 0.879 28 Q CB -0.612 28.103 28.738 -0.038 0.000 0.946 28 Q HN 0.585 nan 8.270 nan 0.000 0.413 29 V N 0.920 120.776 119.914 -0.096 0.000 2.231 29 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 29 V C 2.278 178.259 176.094 -0.189 0.000 1.054 29 V CA 2.089 64.317 62.300 -0.119 0.000 1.015 29 V CB -1.250 30.504 31.823 -0.114 0.000 0.638 29 V HN 0.506 nan 8.190 nan 0.000 0.444 30 A N -0.881 121.741 122.820 -0.330 0.000 2.024 30 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 30 A C 2.145 179.594 177.584 -0.226 0.000 1.164 30 A CA 1.858 53.615 52.037 -0.467 0.000 0.643 30 A CB -0.503 17.847 19.000 -1.084 0.000 0.806 30 A HN 0.443 nan 8.150 nan 0.000 0.451 31 L N -0.465 120.671 121.223 -0.145 0.000 2.023 31 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 31 L C 2.504 179.337 176.870 -0.062 0.000 1.073 31 L CA 1.419 56.216 54.840 -0.073 0.000 0.745 31 L CB -0.405 41.624 42.059 -0.051 0.000 0.900 31 L HN 0.399 nan 8.230 nan 0.000 0.435 32 L N -1.604 119.578 121.223 -0.067 0.000 2.017 32 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 32 L C 2.383 179.220 176.870 -0.055 0.000 1.073 32 L CA 1.729 56.537 54.840 -0.053 0.000 0.745 32 L CB -1.393 40.636 42.059 -0.049 0.000 0.894 32 L HN 0.263 nan 8.230 nan 0.000 0.432 33 T N 0.603 115.110 114.554 -0.079 0.000 2.737 33 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 33 T C 1.832 176.502 174.700 -0.050 0.000 1.040 33 T CA 1.507 63.562 62.100 -0.075 0.000 1.142 33 T CB -0.270 68.526 68.868 -0.120 0.000 0.861 33 T HN 0.096 nan 8.240 nan 0.000 0.456 34 L N 0.960 122.154 121.223 -0.048 0.000 1.961 34 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 34 L C 2.610 179.472 176.870 -0.013 0.000 1.075 34 L CA 1.696 56.525 54.840 -0.019 0.000 0.749 34 L CB -0.431 41.622 42.059 -0.010 0.000 0.890 34 L HN 0.051 nan 8.230 nan 0.000 0.433 35 R N -0.466 120.023 120.500 -0.019 0.000 2.113 35 R HA -0.231 4.109 4.340 -0.000 0.000 0.244 35 R C 2.257 178.551 176.300 -0.010 0.000 1.142 35 R CA 2.119 58.210 56.100 -0.015 0.000 0.953 35 R CB -0.832 29.456 30.300 -0.021 0.000 0.860 35 R HN 0.410 nan 8.270 nan 0.000 0.438 36 I N 1.257 121.817 120.570 -0.017 0.000 2.069 36 I HA -0.376 3.794 4.170 -0.000 0.000 0.237 36 I C 1.920 178.035 176.117 -0.002 0.000 1.053 36 I CA 1.842 63.133 61.300 -0.016 0.000 1.311 36 I CB -0.502 37.482 38.000 -0.026 0.000 1.030 36 I HN 0.329 nan 8.210 nan 0.000 0.398 37 N N -0.043 118.656 118.700 -0.002 0.000 2.069 37 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 37 N C 1.981 177.506 175.510 0.024 0.000 1.031 37 N CA 0.661 53.717 53.050 0.009 0.000 0.852 37 N CB -0.141 38.350 38.487 0.007 0.000 1.018 37 N HN 0.236 nan 8.380 nan 0.000 0.423 38 R N 1.504 122.017 120.500 0.021 0.000 2.196 38 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 38 R C 2.213 178.551 176.300 0.063 0.000 1.113 38 R CA 1.230 57.349 56.100 0.032 0.000 0.899 38 R CB -1.355 28.953 30.300 0.013 0.000 0.863 38 R HN 0.292 nan 8.270 nan 0.000 0.430 39 L N 1.107 122.364 121.223 0.057 0.000 2.051 39 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 39 L C 2.430 179.374 176.870 0.123 0.000 1.076 39 L CA 2.246 57.151 54.840 0.108 0.000 0.758 39 L CB -1.177 40.918 42.059 0.059 0.000 0.890 39 L HN 0.296 nan 8.230 nan 0.000 0.433 40 S N -0.162 115.574 115.700 0.059 0.000 2.404 40 S HA -0.317 4.153 4.470 -0.000 0.000 0.230 40 S C 1.824 176.456 174.600 0.053 0.000 1.046 40 S CA 2.176 60.400 58.200 0.040 0.000 1.135 40 S CB -0.287 62.928 63.200 0.024 0.000 1.056 40 S HN 0.548 nan 8.310 nan 0.000 0.426 41 E N -0.265 119.972 120.200 0.062 0.000 2.130 41 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 41 E C 1.884 178.544 176.600 0.099 0.000 0.998 41 E CA 1.637 58.076 56.400 0.064 0.000 0.806 41 E CB -0.448 29.290 29.700 0.063 0.000 0.738 41 E HN 0.819 nan 8.360 nan 0.000 0.459 42 H N 0.081 119.189 119.070 0.062 0.000 2.289 42 H HA -0.109 4.447 4.556 0.000 0.000 0.296 42 H C 1.824 177.253 175.328 0.167 0.000 1.091 42 H CA 2.022 58.133 56.048 0.105 0.000 1.274 42 H CB -0.470 29.319 29.762 0.045 0.000 1.364 42 H HN 0.180 nan 8.280 nan 0.000 0.490 43 L N 0.024 121.055 121.223 -0.320 0.000 2.093 43 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 43 L C 2.696 179.494 176.870 -0.118 0.000 1.085 43 L CA 1.460 56.121 54.840 -0.297 0.000 0.755 43 L CB -0.465 41.544 42.059 -0.083 0.000 0.904 43 L HN 0.295 nan 8.230 nan 0.000 0.435 44 K N -0.189 120.183 120.400 -0.047 0.000 2.366 44 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 44 K C 1.601 178.168 176.600 -0.055 0.000 1.045 44 K CA 1.116 57.387 56.287 -0.027 0.000 0.934 44 K CB 0.161 32.661 32.500 -0.000 0.000 0.746 44 K HN 0.179 nan 8.250 nan 0.000 0.470 45 V N -0.908 118.958 119.914 -0.080 0.000 2.908 45 V HA -0.009 4.111 4.120 -0.000 0.000 0.240 45 V C 0.050 175.967 176.094 -0.295 0.000 1.117 45 V CA 0.462 62.662 62.300 -0.167 0.000 1.133 45 V CB -0.056 31.662 31.823 -0.175 0.000 0.857 45 V HN 0.188 nan 8.190 nan 0.000 0.478 46 H N 1.442 120.401 119.070 -0.185 0.000 2.821 46 H HA 0.297 4.853 4.556 -0.000 0.000 0.262 46 H C 1.092 176.289 175.328 -0.218 0.000 1.402 46 H CA -0.430 55.504 56.048 -0.190 0.000 1.293 46 H CB 0.447 30.076 29.762 -0.222 0.000 1.533 46 H HN 0.079 nan 8.280 nan 0.000 0.528 47 K N 1.660 121.998 120.400 -0.104 0.000 2.057 47 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 47 K C 1.346 177.777 176.600 -0.282 0.000 1.049 47 K CA 0.886 57.087 56.287 -0.143 0.000 0.931 47 K CB 0.157 32.601 32.500 -0.093 0.000 0.714 47 K HN 0.344 nan 8.250 nan 0.000 0.440 48 K N 1.308 121.595 120.400 -0.188 0.000 2.365 48 K HA -0.069 4.251 4.320 -0.000 0.000 0.199 48 K C 0.311 176.751 176.600 -0.268 0.000 1.045 48 K CA 0.375 56.537 56.287 -0.209 0.000 0.962 48 K CB -0.362 32.121 32.500 -0.029 0.000 0.759 48 K HN 0.126 nan 8.250 nan 0.000 0.469 49 D N 1.050 121.340 120.400 -0.182 0.000 2.435 49 D HA -0.019 4.621 4.640 -0.000 0.000 0.230 49 D C 0.776 177.050 176.300 -0.043 0.000 1.215 49 D CA 0.198 54.175 54.000 -0.039 0.000 0.947 49 D CB 0.167 40.981 40.800 0.022 0.000 1.048 49 D HN 0.086 nan 8.370 nan 0.000 0.512 50 H N 2.401 121.581 119.070 0.184 0.000 2.418 50 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 50 H C 1.151 176.548 175.328 0.114 0.000 1.041 50 H CA 0.743 56.842 56.048 0.085 0.000 1.364 50 H CB 0.221 29.947 29.762 -0.060 0.000 1.439 50 H HN 0.565 nan 8.280 nan 0.000 0.540 51 H N 0.537 119.719 119.070 0.186 0.000 2.352 51 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 51 H C 2.334 177.734 175.328 0.120 0.000 1.097 51 H CA 1.598 57.724 56.048 0.129 0.000 1.311 51 H CB -0.184 29.630 29.762 0.085 0.000 1.377 51 H HN 0.129 nan 8.280 nan 0.000 0.504 52 S N -0.257 115.604 115.700 0.268 0.000 2.399 52 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 52 S C 1.961 176.660 174.600 0.166 0.000 1.022 52 S CA 1.035 59.347 58.200 0.187 0.000 0.983 52 S CB -0.253 63.077 63.200 0.215 0.000 0.803 52 S HN 0.602 nan 8.310 nan 0.000 0.480 53 H N 2.074 121.209 119.070 0.108 0.000 2.353 53 H HA -0.011 4.545 4.556 0.000 0.000 0.300 53 H C 2.416 177.786 175.328 0.069 0.000 1.090 53 H CA 1.736 57.834 56.048 0.082 0.000 1.327 53 H CB -0.164 29.659 29.762 0.101 0.000 1.383 53 H HN 0.324 nan 8.280 nan 0.000 0.508 54 R N 0.105 120.726 120.500 0.202 0.000 2.113 54 R HA -0.149 4.191 4.340 -0.000 0.000 0.244 54 R C 2.569 178.891 176.300 0.036 0.000 1.142 54 R CA 1.941 58.112 56.100 0.118 0.000 0.953 54 R CB -0.703 29.654 30.300 0.095 0.000 0.860 54 R HN 0.393 nan 8.270 nan 0.000 0.438 55 G N 1.261 110.081 108.800 0.033 0.000 2.453 55 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.215 55 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.215 55 G C 1.306 176.181 174.900 -0.042 0.000 1.201 55 G CA 0.778 45.880 45.100 0.004 0.000 0.784 55 G HN 0.363 nan 8.290 nan 0.000 0.545 56 L N 0.669 121.845 121.223 -0.080 0.000 2.054 56 L HA -0.157 4.183 4.340 -0.000 0.000 0.220 56 L C 2.632 179.407 176.870 -0.158 0.000 1.081 56 L CA 1.684 56.440 54.840 -0.141 0.000 0.780 56 L CB -0.714 41.194 42.059 -0.252 0.000 0.893 56 L HN 0.256 nan 8.230 nan 0.000 0.438 57 L N -1.697 119.412 121.223 -0.189 0.000 2.017 57 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 57 L C 2.609 179.454 176.870 -0.042 0.000 1.073 57 L CA 2.110 56.891 54.840 -0.100 0.000 0.745 57 L CB -0.279 41.765 42.059 -0.024 0.000 0.894 57 L HN 0.406 nan 8.230 nan 0.000 0.432 58 M N -1.265 118.319 119.600 -0.028 0.000 2.067 58 M HA -0.279 4.201 4.480 -0.000 0.000 0.260 58 M C 2.396 178.684 176.300 -0.020 0.000 1.069 58 M CA 1.895 57.186 55.300 -0.015 0.000 1.117 58 M CB -0.262 32.335 32.600 -0.006 0.000 1.334 58 M HN 0.212 nan 8.290 nan 0.000 0.407 59 M N -0.627 118.956 119.600 -0.028 0.000 2.088 59 M HA -0.267 4.213 4.480 -0.000 0.000 0.256 59 M C 2.149 178.433 176.300 -0.027 0.000 1.071 59 M CA 1.649 56.932 55.300 -0.028 0.000 1.097 59 M CB -0.973 31.607 32.600 -0.033 0.000 1.315 59 M HN 0.147 nan 8.290 nan 0.000 0.406 60 V N 0.654 120.548 119.914 -0.034 0.000 2.278 60 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 60 V C 2.611 178.698 176.094 -0.011 0.000 1.062 60 V CA 2.327 64.612 62.300 -0.025 0.000 1.038 60 V CB -1.761 30.043 31.823 -0.031 0.000 0.646 60 V HN 0.694 nan 8.190 nan 0.000 0.447 61 G N -1.257 107.536 108.800 -0.010 0.000 2.545 61 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.217 61 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.217 61 G C 1.409 176.308 174.900 -0.002 0.000 1.218 61 G CA 1.332 46.430 45.100 -0.003 0.000 0.787 61 G HN 0.477 nan 8.290 nan 0.000 0.571 62 Q N 0.338 120.132 119.800 -0.009 0.000 2.028 62 Q HA -0.236 4.104 4.340 -0.000 0.000 0.213 62 Q C 2.532 178.528 176.000 -0.005 0.000 1.017 62 Q CA 2.608 58.404 55.803 -0.012 0.000 0.875 62 Q CB -0.564 28.163 28.738 -0.019 0.000 0.962 62 Q HN 0.554 nan 8.270 nan 0.000 0.413 63 R N -0.350 120.146 120.500 -0.007 0.000 2.115 63 R HA -0.255 4.085 4.340 -0.000 0.000 0.239 63 R C 2.446 178.762 176.300 0.027 0.000 1.133 63 R CA 2.166 58.267 56.100 0.001 0.000 0.935 63 R CB -0.424 29.870 30.300 -0.011 0.000 0.853 63 R HN 0.360 nan 8.270 nan 0.000 0.433 64 R N 0.161 120.677 120.500 0.027 0.000 2.115 64 R HA -0.253 4.087 4.340 -0.000 0.000 0.239 64 R C 2.286 178.615 176.300 0.048 0.000 1.133 64 R CA 2.306 58.431 56.100 0.042 0.000 0.935 64 R CB -0.293 30.025 30.300 0.029 0.000 0.853 64 R HN 0.145 nan 8.270 nan 0.000 0.433 65 R N 0.029 120.547 120.500 0.031 0.000 2.136 65 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 65 R C 2.263 178.598 176.300 0.059 0.000 1.131 65 R CA 2.020 58.138 56.100 0.030 0.000 0.937 65 R CB -0.740 29.562 30.300 0.003 0.000 0.863 65 R HN 0.214 nan 8.270 nan 0.000 0.435 66 L N 0.109 121.363 121.223 0.051 0.000 1.994 66 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 66 L C 2.286 179.263 176.870 0.177 0.000 1.071 66 L CA 1.520 56.414 54.840 0.091 0.000 0.745 66 L CB -1.165 40.923 42.059 0.048 0.000 0.892 66 L HN 0.213 nan 8.230 nan 0.000 0.431 67 L N -0.722 120.586 121.223 0.142 0.000 1.997 67 L HA -0.308 4.032 4.340 -0.000 0.000 0.216 67 L C 2.884 179.836 176.870 0.138 0.000 1.074 67 L CA 1.676 56.637 54.840 0.201 0.000 0.763 67 L CB -0.422 41.767 42.059 0.215 0.000 0.890 67 L HN 0.296 nan 8.230 nan 0.000 0.434 68 R N -1.072 119.476 120.500 0.080 0.000 2.083 68 R HA -0.277 4.063 4.340 -0.000 0.000 0.237 68 R C 2.461 178.768 176.300 0.011 0.000 1.137 68 R CA 2.238 58.337 56.100 -0.002 0.000 0.951 68 R CB -0.652 29.659 30.300 0.018 0.000 0.851 68 R HN 0.349 nan 8.270 nan 0.000 0.434 69 Y N 1.298 121.583 120.300 -0.027 0.000 2.053 69 Y HA -0.320 4.230 4.550 -0.000 0.000 0.277 69 Y C 2.089 177.981 175.900 -0.013 0.000 1.159 69 Y CA 2.084 60.173 58.100 -0.017 0.000 1.125 69 Y CB -0.708 37.752 38.460 -0.000 0.000 0.969 69 Y HN 0.202 nan 8.280 nan 0.000 0.492 70 L N 1.123 122.375 121.223 0.047 0.000 2.013 70 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 70 L C 2.497 179.308 176.870 -0.098 0.000 1.073 70 L CA 2.516 57.337 54.840 -0.032 0.000 0.753 70 L CB -1.393 40.772 42.059 0.177 0.000 0.890 70 L HN 0.564 nan 8.230 nan 0.000 0.432 71 Q N -0.560 119.148 119.800 -0.154 0.000 2.181 71 Q HA -0.279 4.061 4.340 -0.000 0.000 0.205 71 Q C 2.430 178.262 176.000 -0.279 0.000 0.980 71 Q CA 1.902 57.450 55.803 -0.423 0.000 0.862 71 Q CB -0.099 28.036 28.738 -1.005 0.000 0.905 71 Q HN 0.635 nan 8.270 nan 0.000 0.429 72 R N -0.149 120.207 120.500 -0.241 0.000 2.062 72 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 72 R C 1.896 178.070 176.300 -0.209 0.000 1.128 72 R CA 1.308 57.288 56.100 -0.201 0.000 0.960 72 R CB 0.007 30.205 30.300 -0.170 0.000 0.855 72 R HN 0.171 nan 8.270 nan 0.000 0.432 73 E N 0.856 120.868 120.200 -0.314 0.000 1.997 73 E HA -0.167 4.183 4.350 -0.000 0.000 0.201 73 E C -0.055 176.459 176.600 -0.144 0.000 1.011 73 E CA 1.377 57.615 56.400 -0.269 0.000 0.847 73 E CB -0.412 29.045 29.700 -0.404 0.000 0.787 73 E HN 0.336 nan 8.360 nan 0.000 0.472 74 D N 0.452 120.787 120.400 -0.107 0.000 2.454 74 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 74 D C -1.875 174.430 176.300 0.009 0.000 1.129 74 D CA -1.982 51.997 54.000 -0.035 0.000 0.877 74 D CB 1.594 42.391 40.800 -0.005 0.000 1.082 74 D HN -0.223 nan 8.370 nan 0.000 0.537 75 P HA -0.222 nan 4.420 nan 0.000 0.214 75 P C 1.201 178.570 177.300 0.115 0.000 1.163 75 P CA 1.008 64.138 63.100 0.049 0.000 0.883 75 P CB 0.390 32.097 31.700 0.012 0.000 0.788 76 E N 1.526 121.767 120.200 0.067 0.000 2.110 76 E HA -0.256 4.094 4.350 -0.000 0.000 0.225 76 E C 2.103 178.749 176.600 0.077 0.000 1.063 76 E CA 2.377 58.815 56.400 0.062 0.000 0.906 76 E CB -0.808 28.916 29.700 0.040 0.000 0.795 76 E HN 0.263 nan 8.360 nan 0.000 0.479 77 R N -0.521 120.026 120.500 0.079 0.000 2.313 77 R HA -0.052 4.288 4.340 -0.000 0.000 0.199 77 R C 2.102 178.463 176.300 0.101 0.000 0.958 77 R CA 0.812 56.958 56.100 0.076 0.000 1.047 77 R CB -0.541 29.800 30.300 0.068 0.000 0.955 77 R HN 0.387 nan 8.270 nan 0.000 0.481 78 Y N 2.406 122.709 120.300 0.005 0.000 2.130 78 Y HA -0.023 4.527 4.550 -0.000 0.000 0.287 78 Y C 2.217 178.122 175.900 0.010 0.000 1.124 78 Y CA 1.292 59.394 58.100 0.004 0.000 1.118 78 Y CB -0.060 38.395 38.460 -0.007 0.000 0.994 78 Y HN -0.133 nan 8.280 nan 0.000 0.497 79 R N 0.461 120.985 120.500 0.039 0.000 2.134 79 R HA -0.298 4.042 4.340 -0.000 0.000 0.248 79 R C 2.450 178.689 176.300 -0.102 0.000 1.143 79 R CA 1.793 57.859 56.100 -0.056 0.000 0.957 79 R CB -1.023 29.306 30.300 0.048 0.000 0.867 79 R HN 0.522 nan 8.270 nan 0.000 0.441 80 A N 1.097 123.895 122.820 -0.037 0.000 1.902 80 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 80 A C 2.091 179.661 177.584 -0.023 0.000 1.181 80 A CA 1.181 53.211 52.037 -0.013 0.000 0.623 80 A CB -0.447 18.566 19.000 0.022 0.000 0.818 80 A HN 0.250 nan 8.150 nan 0.000 0.443 81 L N -0.173 121.016 121.223 -0.057 0.000 1.973 81 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 81 L C 2.163 178.955 176.870 -0.130 0.000 1.073 81 L CA 1.898 56.702 54.840 -0.060 0.000 0.746 81 L CB -0.649 41.365 42.059 -0.076 0.000 0.891 81 L HN 0.425 nan 8.230 nan 0.000 0.433 82 I N 0.025 120.425 120.570 -0.284 0.000 2.248 82 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 82 I C 2.395 178.414 176.117 -0.163 0.000 1.107 82 I CA 2.169 63.292 61.300 -0.295 0.000 1.373 82 I CB -0.495 37.163 38.000 -0.568 0.000 1.055 82 I HN 0.695 nan 8.210 nan 0.000 0.418 83 E N 1.009 121.128 120.200 -0.136 0.000 2.051 83 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 83 E C 2.179 178.768 176.600 -0.019 0.000 0.991 83 E CA 1.220 57.582 56.400 -0.064 0.000 0.799 83 E CB -0.042 29.630 29.700 -0.047 0.000 0.748 83 E HN 0.507 nan 8.360 nan 0.000 0.449 84 K N 0.300 120.707 120.400 0.011 0.000 2.002 84 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 84 K C 2.297 178.948 176.600 0.085 0.000 1.048 84 K CA 1.317 57.650 56.287 0.078 0.000 0.930 84 K CB -0.195 32.414 32.500 0.181 0.000 0.714 84 K HN 0.227 nan 8.250 nan 0.000 0.438 85 L N 0.429 121.677 121.223 0.041 0.000 2.551 85 L HA -0.010 4.330 4.340 -0.000 0.000 0.228 85 L C 0.660 177.522 176.870 -0.013 0.000 1.153 85 L CA 0.308 55.148 54.840 -0.001 0.000 0.851 85 L CB -0.574 41.426 42.059 -0.099 0.000 0.959 85 L HN 0.441 nan 8.230 nan 0.000 0.451 86 G N 1.560 110.349 108.800 -0.017 0.000 2.363 86 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.286 86 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.286 86 G C -0.134 174.749 174.900 -0.027 0.000 0.975 86 G CA 0.094 45.183 45.100 -0.018 0.000 1.309 86 G HN 0.277 nan 8.290 nan 0.000 0.491 87 I N -0.187 120.355 120.570 -0.047 0.000 2.982 87 I HA 0.604 4.774 4.170 -0.000 0.000 0.312 87 I C 0.939 177.041 176.117 -0.026 0.000 1.041 87 I CA -1.343 59.932 61.300 -0.042 0.000 1.053 87 I CB 1.621 39.581 38.000 -0.066 0.000 1.248 87 I HN 0.466 nan 8.210 nan 0.000 0.471 88 R N 1.682 122.180 120.500 -0.004 0.000 1.884 88 R HA -0.116 4.224 4.340 -0.000 0.000 0.377 88 R C -0.579 175.731 176.300 0.016 0.000 1.211 88 R CA 0.378 56.490 56.100 0.019 0.000 1.026 88 R CB -1.355 28.971 30.300 0.044 0.000 3.052 88 R HN 0.975 nan 8.270 nan 0.000 0.489 89 G N 0.000 108.810 108.800 0.017 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.110 45.100 0.016 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925