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 2ej8_1_B DATA FIRST_RESID 11 DATA SEQUENCE DSILHQLFIV RFLGSMEVKS DDHPDVVYET MRQILAARAI HNIFRMTESH DATA SEQUENCE LLVTCDCLKL IDPQTQVTRL TFPLPCVVLY ATHQENKRLF GFVLRTSXXX DATA SEQUENCE XXXXLSSVCY IFESNNEGEK ICDSVGLAKQ IALHAELD 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.281 176.300 -0.031 0.000 2.045 11 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 11 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 12 S N 1.287 116.968 115.700 -0.030 0.000 2.465 12 S HA 0.443 4.913 4.470 0.001 0.000 0.280 12 S C -0.156 174.426 174.600 -0.029 0.000 1.232 12 S CA -0.202 57.980 58.200 -0.031 0.000 1.066 12 S CB 0.074 63.255 63.200 -0.031 0.000 0.929 12 S HN 0.364 nan 8.310 nan 0.000 0.494 13 I N 3.508 124.063 120.570 -0.025 0.000 2.689 13 I HA 0.408 4.579 4.170 0.001 0.000 0.299 13 I C -0.754 175.367 176.117 0.007 0.000 1.059 13 I CA -0.950 60.342 61.300 -0.013 0.000 1.055 13 I CB 1.471 39.461 38.000 -0.016 0.000 1.243 13 I HN 0.464 nan 8.210 nan 0.000 0.425 14 L N 7.113 128.342 121.223 0.010 0.000 2.433 14 L HA 0.232 4.572 4.340 0.001 0.000 0.275 14 L C -1.298 175.611 176.870 0.065 0.000 1.128 14 L CA 0.185 55.033 54.840 0.013 0.000 0.875 14 L CB -0.363 41.690 42.059 -0.010 0.000 1.171 14 L HN 0.833 nan 8.230 nan 0.000 0.463 15 H N 3.200 122.226 119.070 -0.073 0.000 2.661 15 H HA 0.282 4.838 4.556 -0.000 0.000 0.243 15 H C -0.935 174.318 175.328 -0.125 0.000 1.410 15 H CA -0.368 55.630 56.048 -0.082 0.000 1.509 15 H CB 0.498 30.218 29.762 -0.070 0.000 1.761 15 H HN 0.637 nan 8.280 nan 0.000 0.576 16 Q N 3.293 122.931 119.800 -0.270 0.000 2.307 16 Q HA 0.464 4.805 4.340 0.001 0.000 0.262 16 Q C -1.497 174.201 176.000 -0.504 0.000 0.961 16 Q CA -0.638 54.948 55.803 -0.362 0.000 0.882 16 Q CB 1.046 29.610 28.738 -0.289 0.000 1.264 16 Q HN 0.638 nan 8.270 nan 0.000 0.446 17 L N 4.432 125.295 121.223 -0.600 0.000 2.322 17 L HA 0.625 4.965 4.340 0.001 0.000 0.279 17 L C -0.907 175.481 176.870 -0.803 0.000 1.036 17 L CA -0.587 53.930 54.840 -0.538 0.000 0.807 17 L CB 0.853 42.670 42.059 -0.405 0.000 1.226 17 L HN 0.634 nan 8.230 nan 0.000 0.433 18 F N 2.207 122.029 119.950 -0.215 0.000 2.578 18 F HA 0.489 5.016 4.527 -0.000 0.000 0.311 18 F C 0.042 175.764 175.800 -0.130 0.000 1.094 18 F CA -0.606 57.286 58.000 -0.179 0.000 0.923 18 F CB 1.651 40.537 39.000 -0.190 0.000 1.230 18 F HN 0.161 nan 8.300 nan 0.000 0.450 19 I N 3.960 124.595 120.570 0.108 0.000 2.416 19 I HA 0.436 4.606 4.170 0.001 0.000 0.288 19 I C -0.419 175.807 176.117 0.182 0.000 1.051 19 I CA -0.488 60.907 61.300 0.159 0.000 1.375 19 I CB 0.635 38.716 38.000 0.135 0.000 1.407 19 I HN 0.397 nan 8.210 nan 0.000 0.516 20 V N 3.646 123.690 119.914 0.217 0.000 3.007 20 V HA 0.658 4.778 4.120 0.001 0.000 0.311 20 V C -0.693 175.613 176.094 0.354 0.000 1.120 20 V CA -1.022 61.433 62.300 0.259 0.000 0.980 20 V CB 2.221 34.146 31.823 0.170 0.000 1.033 20 V HN 0.682 nan 8.190 nan 0.000 0.429 21 R N 2.399 123.145 120.500 0.409 0.000 2.409 21 R HA 0.480 4.820 4.340 0.001 0.000 0.313 21 R C -1.230 175.331 176.300 0.437 0.000 0.953 21 R CA -0.435 55.884 56.100 0.365 0.000 0.849 21 R CB 2.363 32.800 30.300 0.229 0.000 1.171 21 R HN 0.854 nan 8.270 nan 0.000 0.458 22 F N 4.219 124.314 119.950 0.241 0.000 2.506 22 F HA 0.070 4.598 4.527 0.002 0.000 0.371 22 F C 0.610 176.354 175.800 -0.092 0.000 1.078 22 F CA -0.025 57.942 58.000 -0.054 0.000 1.195 22 F CB 0.600 39.588 39.000 -0.019 0.000 1.099 22 F HN 0.519 nan 8.300 nan 0.000 0.548 23 L N 5.167 125.919 121.223 -0.785 0.000 2.316 23 L HA 0.438 4.778 4.340 0.001 0.000 0.207 23 L C 1.038 177.373 176.870 -0.893 0.000 1.070 23 L CA 0.479 54.950 54.840 -0.616 0.000 0.820 23 L CB -0.266 41.588 42.059 -0.341 0.000 0.992 23 L HN 0.843 nan 8.230 nan 0.000 0.466 24 G N -0.682 107.231 108.800 -1.477 0.000 2.336 24 G HA2 0.321 4.281 3.960 0.001 0.000 0.300 24 G HA3 0.321 4.281 3.960 0.001 0.000 0.300 24 G C -1.508 173.006 174.900 -0.643 0.000 1.375 24 G CA -0.013 44.460 45.100 -1.045 0.000 0.885 24 G HN 0.054 nan 8.290 nan 0.000 0.599 25 S N -1.323 114.221 115.700 -0.260 0.000 2.588 25 S HA 0.891 5.361 4.470 0.001 0.000 0.275 25 S C -0.483 173.973 174.600 -0.240 0.000 1.130 25 S CA -0.152 57.888 58.200 -0.267 0.000 0.855 25 S CB 2.043 65.038 63.200 -0.342 0.000 1.116 25 S HN 1.980 nan 8.310 nan 0.000 0.472 26 M N -0.279 119.155 119.600 -0.277 0.000 2.465 26 M HA 0.568 5.048 4.480 0.001 0.000 0.284 26 M C -0.946 175.241 176.300 -0.189 0.000 1.212 26 M CA -0.597 54.588 55.300 -0.191 0.000 0.910 26 M CB 1.862 34.376 32.600 -0.144 0.000 1.725 26 M HN 0.800 nan 8.290 nan 0.000 0.477 27 E N 2.252 122.372 120.200 -0.132 0.000 2.415 27 E HA 0.387 4.737 4.350 0.001 0.000 0.263 27 E C -1.016 175.530 176.600 -0.089 0.000 0.995 27 E CA -0.418 55.923 56.400 -0.098 0.000 0.915 27 E CB 0.899 30.561 29.700 -0.062 0.000 0.951 27 E HN 0.605 nan 8.360 nan 0.000 0.449 28 V N 1.216 121.084 119.914 -0.077 0.000 3.074 28 V HA 0.488 4.609 4.120 0.001 0.000 0.314 28 V C -0.479 175.589 176.094 -0.043 0.000 1.117 28 V CA -1.381 60.879 62.300 -0.068 0.000 1.014 28 V CB 1.552 33.327 31.823 -0.080 0.000 1.057 28 V HN 0.608 nan 8.190 nan 0.000 0.438 29 K N 1.602 121.978 120.400 -0.041 0.000 2.451 29 K HA 0.262 4.582 4.320 0.001 0.000 0.280 29 K C 0.200 176.795 176.600 -0.009 0.000 1.020 29 K CA 0.689 56.962 56.287 -0.023 0.000 1.008 29 K CB 0.442 32.927 32.500 -0.026 0.000 0.917 29 K HN 0.883 nan 8.250 nan 0.000 0.478 30 S N 4.827 120.529 115.700 0.004 0.000 2.429 30 S HA 0.155 4.626 4.470 0.001 0.000 0.292 30 S C -0.987 173.627 174.600 0.024 0.000 1.183 30 S CA -0.167 58.044 58.200 0.017 0.000 1.088 30 S CB -0.451 62.762 63.200 0.022 0.000 1.018 30 S HN 0.723 nan 8.310 nan 0.000 0.511 31 D N 0.350 120.770 120.400 0.033 0.000 2.728 31 D HA 0.108 4.749 4.640 0.001 0.000 0.249 31 D C -0.293 176.041 176.300 0.057 0.000 1.225 31 D CA -0.662 53.367 54.000 0.048 0.000 0.748 31 D CB 0.260 41.100 40.800 0.067 0.000 1.326 31 D HN 0.163 nan 8.370 nan 0.000 0.426 32 D N -0.934 119.495 120.400 0.048 0.000 2.378 32 D HA -0.132 4.508 4.640 0.001 0.000 0.227 32 D C -0.083 176.241 176.300 0.041 0.000 1.012 32 D CA 0.282 54.301 54.000 0.032 0.000 0.905 32 D CB -0.053 40.753 40.800 0.009 0.000 0.895 32 D HN 0.384 nan 8.370 nan 0.000 0.532 33 H N 1.881 120.938 119.070 -0.021 0.000 3.254 33 H HA -0.068 4.488 4.556 0.000 0.000 0.253 33 H C -1.434 173.864 175.328 -0.049 0.000 0.853 33 H CA -0.550 55.482 56.048 -0.026 0.000 1.404 33 H CB 1.098 30.848 29.762 -0.020 0.000 1.483 33 H HN 0.173 nan 8.280 nan 0.000 0.522 34 P HA -0.077 nan 4.420 nan 0.000 0.229 34 P C 0.785 178.093 177.300 0.012 0.000 1.160 34 P CA 0.607 63.704 63.100 -0.006 0.000 0.777 34 P CB 0.505 32.169 31.700 -0.059 0.000 0.814 35 D N 0.054 120.612 120.400 0.263 0.000 2.348 35 D HA -0.073 4.567 4.640 0.001 0.000 0.216 35 D C 1.993 178.302 176.300 0.016 0.000 0.970 35 D CA 0.712 54.825 54.000 0.189 0.000 0.889 35 D CB -0.200 40.779 40.800 0.299 0.000 0.912 35 D HN 0.130 nan 8.370 nan 0.000 0.524 36 V N -1.112 118.778 119.914 -0.039 0.000 2.324 36 V HA -0.248 3.872 4.120 0.001 0.000 0.250 36 V C 2.350 178.368 176.094 -0.126 0.000 1.060 36 V CA 1.273 63.510 62.300 -0.106 0.000 1.042 36 V CB -1.168 30.604 31.823 -0.085 0.000 0.650 36 V HN 0.021 nan 8.190 nan 0.000 0.450 37 V N -0.446 119.342 119.914 -0.210 0.000 2.358 37 V HA -0.192 3.929 4.120 0.001 0.000 0.246 37 V C 2.529 178.526 176.094 -0.162 0.000 1.047 37 V CA 2.293 64.438 62.300 -0.259 0.000 1.035 37 V CB -0.958 30.620 31.823 -0.408 0.000 0.658 37 V HN 0.547 nan 8.190 nan 0.000 0.452 38 Y N 1.477 121.736 120.300 -0.068 0.000 2.242 38 Y HA -0.173 4.378 4.550 0.001 0.000 0.291 38 Y C 2.651 178.549 175.900 -0.005 0.000 1.137 38 Y CA 1.167 59.254 58.100 -0.021 0.000 1.181 38 Y CB -0.851 37.623 38.460 0.023 0.000 0.989 38 Y HN 0.558 nan 8.280 nan 0.000 0.527 39 E N -1.185 119.084 120.200 0.114 0.000 2.106 39 E HA -0.154 4.197 4.350 0.001 0.000 0.192 39 E C 1.762 178.358 176.600 -0.007 0.000 0.984 39 E CA 1.776 58.196 56.400 0.034 0.000 0.806 39 E CB -0.814 28.873 29.700 -0.022 0.000 0.750 39 E HN 0.242 nan 8.360 nan 0.000 0.458 40 T N 1.301 115.832 114.554 -0.040 0.000 2.684 40 T HA -0.155 4.196 4.350 0.001 0.000 0.267 40 T C 1.889 176.554 174.700 -0.057 0.000 1.036 40 T CA 1.798 63.854 62.100 -0.073 0.000 1.148 40 T CB -0.238 68.558 68.868 -0.120 0.000 0.863 40 T HN 0.155 nan 8.240 nan 0.000 0.436 41 M N 0.566 120.157 119.600 -0.014 0.000 2.073 41 M HA -0.174 4.306 4.480 0.001 0.000 0.258 41 M C 2.556 178.861 176.300 0.008 0.000 1.070 41 M CA 1.850 57.159 55.300 0.015 0.000 1.103 41 M CB -0.379 32.296 32.600 0.124 0.000 1.321 41 M HN 0.135 nan 8.290 nan 0.000 0.405 42 R N -0.233 120.284 120.500 0.028 0.000 2.083 42 R HA -0.198 4.142 4.340 0.001 0.000 0.237 42 R C 2.180 178.464 176.300 -0.027 0.000 1.137 42 R CA 1.745 57.846 56.100 0.002 0.000 0.951 42 R CB -0.534 29.771 30.300 0.008 0.000 0.851 42 R HN 0.567 nan 8.270 nan 0.000 0.434 43 Q N 0.189 119.969 119.800 -0.034 0.000 2.119 43 Q HA -0.063 4.277 4.340 0.001 0.000 0.201 43 Q C 2.209 178.175 176.000 -0.056 0.000 0.972 43 Q CA 1.041 56.817 55.803 -0.045 0.000 0.847 43 Q CB 0.038 28.747 28.738 -0.049 0.000 0.903 43 Q HN 0.404 nan 8.270 nan 0.000 0.433 44 I N 0.413 120.937 120.570 -0.077 0.000 2.202 44 I HA -0.271 3.899 4.170 0.001 0.000 0.242 44 I C 2.116 178.179 176.117 -0.090 0.000 1.091 44 I CA 1.003 62.240 61.300 -0.104 0.000 1.368 44 I CB -0.193 37.714 38.000 -0.156 0.000 1.058 44 I HN 0.225 nan 8.210 nan 0.000 0.410 45 L N 0.600 121.777 121.223 -0.076 0.000 2.046 45 L HA -0.214 4.126 4.340 0.001 0.000 0.208 45 L C 2.865 179.694 176.870 -0.068 0.000 1.077 45 L CA 1.416 56.214 54.840 -0.071 0.000 0.747 45 L CB -0.706 41.321 42.059 -0.054 0.000 0.896 45 L HN 0.239 nan 8.230 nan 0.000 0.432 46 A N -0.025 122.760 122.820 -0.058 0.000 1.877 46 A HA -0.186 4.135 4.320 0.001 0.000 0.216 46 A C 2.534 180.082 177.584 -0.061 0.000 1.186 46 A CA 1.785 53.786 52.037 -0.061 0.000 0.620 46 A CB -0.762 18.206 19.000 -0.053 0.000 0.822 46 A HN 0.406 nan 8.150 nan 0.000 0.443 47 A N -0.213 122.589 122.820 -0.031 0.000 1.902 47 A HA -0.182 4.138 4.320 0.001 0.000 0.217 47 A C 2.237 179.861 177.584 0.066 0.000 1.181 47 A CA 1.622 53.686 52.037 0.043 0.000 0.623 47 A CB -0.484 18.559 19.000 0.071 0.000 0.818 47 A HN 0.558 nan 8.150 nan 0.000 0.443 48 R N -0.568 119.928 120.500 -0.007 0.000 2.096 48 R HA -0.084 4.256 4.340 0.001 0.000 0.235 48 R C 2.455 178.719 176.300 -0.060 0.000 1.127 48 R CA 1.216 57.298 56.100 -0.030 0.000 0.968 48 R CB -0.440 29.808 30.300 -0.087 0.000 0.861 48 R HN 0.528 nan 8.270 nan 0.000 0.440 49 A N 1.248 124.014 122.820 -0.090 0.000 1.873 49 A HA -0.115 4.206 4.320 0.001 0.000 0.215 49 A C 2.052 179.567 177.584 -0.115 0.000 1.186 49 A CA 1.002 52.973 52.037 -0.109 0.000 0.616 49 A CB -0.294 18.644 19.000 -0.102 0.000 0.823 49 A HN 0.078 nan 8.150 nan 0.000 0.442 50 I N -0.071 120.396 120.570 -0.171 0.000 2.264 50 I HA -0.180 3.991 4.170 0.001 0.000 0.248 50 I C 1.504 177.407 176.117 -0.357 0.000 1.111 50 I CA 1.451 62.564 61.300 -0.313 0.000 1.382 50 I CB -1.301 36.389 38.000 -0.516 0.000 1.060 50 I HN 0.429 nan 8.210 nan 0.000 0.418 51 H N 1.296 120.352 119.070 -0.023 0.000 2.520 51 H HA 0.199 4.756 4.556 0.001 0.000 0.284 51 H C 0.012 175.350 175.328 0.017 0.000 1.037 51 H CA -0.148 55.897 56.048 -0.005 0.000 1.168 51 H CB 0.033 29.788 29.762 -0.012 0.000 1.497 51 H HN 0.312 nan 8.280 nan 0.000 0.547 52 N N 0.791 119.537 118.700 0.076 0.000 2.758 52 N HA -0.180 4.561 4.740 0.001 0.000 0.248 52 N C -0.345 175.269 175.510 0.174 0.000 1.076 52 N CA 0.453 53.568 53.050 0.108 0.000 0.696 52 N CB -1.856 36.726 38.487 0.159 0.000 0.979 52 N HN 0.424 nan 8.380 nan 0.000 0.550 53 I N 0.121 120.732 120.570 0.068 0.000 2.352 53 I HA 0.139 4.309 4.170 0.001 0.000 0.290 53 I C 1.128 177.234 176.117 -0.019 0.000 1.036 53 I CA -0.300 61.051 61.300 0.085 0.000 1.336 53 I CB 0.283 38.302 38.000 0.032 0.000 1.407 53 I HN -0.091 nan 8.210 nan 0.000 0.497 54 F N 3.806 123.763 119.950 0.012 0.000 2.602 54 F HA 0.236 4.763 4.527 0.000 0.000 0.284 54 F C 1.536 177.347 175.800 0.017 0.000 1.111 54 F CA -0.099 57.908 58.000 0.013 0.000 1.405 54 F CB 0.195 39.205 39.000 0.017 0.000 1.121 54 F HN 0.337 nan 8.300 nan 0.000 0.603 55 R N 2.607 123.234 120.500 0.212 0.000 2.442 55 R HA 0.357 4.697 4.340 0.001 0.000 0.291 55 R C -0.944 175.412 176.300 0.092 0.000 1.069 55 R CA 0.067 56.251 56.100 0.140 0.000 1.022 55 R CB 0.268 30.636 30.300 0.114 0.000 0.976 55 R HN 0.225 nan 8.270 nan 0.000 0.443 56 M N 2.363 122.024 119.600 0.102 0.000 2.164 56 M HA 0.199 4.680 4.480 0.001 0.000 0.260 56 M C -0.750 175.643 176.300 0.156 0.000 0.974 56 M CA -0.756 54.604 55.300 0.100 0.000 1.020 56 M CB 1.868 34.510 32.600 0.070 0.000 1.903 56 M HN 0.438 nan 8.290 nan 0.000 0.469 57 T N 1.609 116.285 114.554 0.202 0.000 2.853 57 T HA 0.096 4.446 4.350 0.001 0.000 0.298 57 T C -0.122 174.718 174.700 0.232 0.000 0.978 57 T CA 0.222 62.442 62.100 0.200 0.000 1.152 57 T CB 0.416 69.401 68.868 0.196 0.000 0.914 57 T HN 0.831 nan 8.240 nan 0.000 0.539 58 E N 3.666 123.973 120.200 0.178 0.000 2.338 58 E HA 0.364 4.715 4.350 0.001 0.000 0.272 58 E C -0.649 176.046 176.600 0.158 0.000 1.029 58 E CA -0.317 56.193 56.400 0.183 0.000 0.872 58 E CB 0.544 30.329 29.700 0.141 0.000 1.015 58 E HN 0.675 nan 8.360 nan 0.000 0.417 59 S N 2.130 117.951 115.700 0.202 0.000 2.651 59 S HA 0.345 4.816 4.470 0.001 0.000 0.279 59 S C -1.357 173.391 174.600 0.247 0.000 1.148 59 S CA -0.737 57.553 58.200 0.151 0.000 0.837 59 S CB 1.152 64.469 63.200 0.196 0.000 1.138 59 S HN 0.514 nan 8.310 nan 0.000 0.478 60 H N 0.627 119.736 119.070 0.064 0.000 2.488 60 H HA 0.439 4.995 4.556 0.000 0.000 0.322 60 H C -0.803 174.533 175.328 0.012 0.000 1.078 60 H CA -0.772 55.295 56.048 0.032 0.000 1.260 60 H CB 1.132 30.895 29.762 0.002 0.000 1.425 60 H HN 0.182 nan 8.280 nan 0.000 0.471 61 L N 5.029 126.320 121.223 0.114 0.000 2.265 61 L HA 0.213 4.553 4.340 0.001 0.000 0.288 61 L C -1.220 175.651 176.870 0.001 0.000 1.058 61 L CA -0.584 54.270 54.840 0.024 0.000 0.809 61 L CB 0.549 42.572 42.059 -0.060 0.000 1.179 61 L HN 0.443 nan 8.230 nan 0.000 0.429 62 L N 6.740 127.934 121.223 -0.049 0.000 2.272 62 L HA 0.568 4.908 4.340 0.001 0.000 0.289 62 L C -0.966 175.825 176.870 -0.131 0.000 1.032 62 L CA -0.165 54.584 54.840 -0.151 0.000 0.810 62 L CB 1.559 43.504 42.059 -0.190 0.000 1.205 62 L HN 0.401 nan 8.230 nan 0.000 0.422 63 V N 4.781 124.610 119.914 -0.141 0.000 2.370 63 V HA 0.678 4.798 4.120 0.001 0.000 0.279 63 V C 0.430 176.452 176.094 -0.121 0.000 1.029 63 V CA -0.026 62.205 62.300 -0.114 0.000 0.870 63 V CB 1.143 32.931 31.823 -0.059 0.000 0.984 63 V HN 0.964 nan 8.190 nan 0.000 0.451 64 T N 0.148 114.649 114.554 -0.088 0.000 2.858 64 T HA 0.239 4.589 4.350 0.001 0.000 0.285 64 T C 1.147 175.823 174.700 -0.040 0.000 1.052 64 T CA -0.016 62.058 62.100 -0.042 0.000 1.009 64 T CB 1.419 70.285 68.868 -0.002 0.000 1.241 64 T HN 0.761 nan 8.240 nan 0.000 0.542 65 C N -0.858 118.431 119.300 -0.018 0.000 2.500 65 C HA 0.238 4.699 4.460 0.001 0.000 0.273 65 C C 1.379 176.362 174.990 -0.013 0.000 1.428 65 C CA 0.296 59.304 59.018 -0.017 0.000 1.766 65 C CB -1.448 26.291 27.740 -0.002 0.000 1.817 65 C HN 0.766 nan 8.230 nan 0.000 0.543 66 D N 0.249 120.642 120.400 -0.011 0.000 2.380 66 D HA 0.170 4.810 4.640 0.001 0.000 0.212 66 D C 0.969 177.261 176.300 -0.012 0.000 1.021 66 D CA 1.337 55.333 54.000 -0.006 0.000 0.884 66 D CB 0.904 41.705 40.800 0.001 0.000 1.001 66 D HN 0.807 nan 8.370 nan 0.000 0.506 67 C N -1.279 118.005 119.300 -0.025 0.000 3.231 67 C HA 0.560 5.020 4.460 0.001 0.000 0.343 67 C C -1.315 173.647 174.990 -0.046 0.000 1.349 67 C CA -1.432 57.572 59.018 -0.024 0.000 1.209 67 C CB 0.519 28.252 27.740 -0.011 0.000 1.475 67 C HN -0.010 nan 8.230 nan 0.000 0.460 68 L N 1.637 122.846 121.223 -0.023 0.000 2.309 68 L HA 0.658 4.998 4.340 0.001 0.000 0.282 68 L C 0.050 176.971 176.870 0.085 0.000 1.036 68 L CA -0.243 54.586 54.840 -0.018 0.000 0.806 68 L CB 1.287 43.265 42.059 -0.135 0.000 1.220 68 L HN 0.745 nan 8.230 nan 0.000 0.429 69 K N 3.737 124.157 120.400 0.033 0.000 2.385 69 K HA 0.676 4.996 4.320 0.001 0.000 0.248 69 K C -1.308 175.327 176.600 0.058 0.000 0.955 69 K CA -0.780 55.514 56.287 0.012 0.000 0.816 69 K CB 2.836 35.315 32.500 -0.034 0.000 1.250 69 K HN 0.411 nan 8.250 nan 0.000 0.434 70 L N 3.519 124.777 121.223 0.059 0.000 2.305 70 L HA 0.469 4.809 4.340 0.001 0.000 0.284 70 L C -0.789 176.104 176.870 0.039 0.000 1.013 70 L CA -0.925 53.970 54.840 0.092 0.000 0.819 70 L CB 0.988 43.146 42.059 0.165 0.000 1.227 70 L HN 0.378 nan 8.230 nan 0.000 0.417 71 I N 2.280 122.879 120.570 0.049 0.000 2.530 71 I HA 0.241 4.412 4.170 0.001 0.000 0.297 71 I C -0.065 176.034 176.117 -0.031 0.000 1.011 71 I CA -0.533 60.776 61.300 0.016 0.000 1.107 71 I CB 1.984 40.009 38.000 0.041 0.000 1.285 71 I HN 0.523 nan 8.210 nan 0.000 0.436 72 D N 7.878 128.249 120.400 -0.049 0.000 2.401 72 D HA 0.114 4.754 4.640 0.001 0.000 0.254 72 D C -1.747 174.443 176.300 -0.184 0.000 1.192 72 D CA -1.404 52.547 54.000 -0.082 0.000 0.885 72 D CB 1.931 42.703 40.800 -0.046 0.000 1.147 72 D HN 0.181 nan 8.370 nan 0.000 0.478 73 P HA -0.131 nan 4.420 nan 0.000 0.218 73 P C 1.145 178.312 177.300 -0.222 0.000 1.149 73 P CA 1.102 63.858 63.100 -0.573 0.000 0.817 73 P CB 0.274 31.643 31.700 -0.552 0.000 0.785 74 Q N -0.313 119.417 119.800 -0.117 0.000 2.163 74 Q HA -0.054 4.286 4.340 0.001 0.000 0.198 74 Q C 1.634 177.614 176.000 -0.033 0.000 0.954 74 Q CA 1.859 57.632 55.803 -0.051 0.000 0.851 74 Q CB -0.211 28.510 28.738 -0.028 0.000 0.928 74 Q HN 0.246 nan 8.270 nan 0.000 0.459 75 T N -3.304 111.227 114.554 -0.037 0.000 3.023 75 T HA 0.119 4.470 4.350 0.001 0.000 0.253 75 T C 0.262 174.952 174.700 -0.016 0.000 1.038 75 T CA 0.053 62.141 62.100 -0.020 0.000 0.962 75 T CB 0.552 69.410 68.868 -0.016 0.000 1.018 75 T HN 0.241 nan 8.240 nan 0.000 0.521 76 Q N 0.058 119.843 119.800 -0.025 0.000 2.481 76 Q HA -0.124 4.216 4.340 0.001 0.000 0.258 76 Q C -0.106 175.890 176.000 -0.006 0.000 0.961 76 Q CA 0.435 56.234 55.803 -0.007 0.000 1.121 76 Q CB -2.841 25.905 28.738 0.013 0.000 1.503 76 Q HN 0.591 nan 8.270 nan 0.000 0.544 77 V N 1.621 121.527 119.914 -0.015 0.000 2.614 77 V HA 0.129 4.249 4.120 0.001 0.000 0.291 77 V C 1.057 177.141 176.094 -0.017 0.000 1.049 77 V CA 0.328 62.619 62.300 -0.014 0.000 1.038 77 V CB 1.535 33.349 31.823 -0.015 0.000 0.980 77 V HN 0.159 nan 8.190 nan 0.000 0.481 78 T N 6.939 121.482 114.554 -0.019 0.000 2.752 78 T HA 0.191 4.542 4.350 0.001 0.000 0.295 78 T C 1.264 175.936 174.700 -0.046 0.000 0.923 78 T CA -0.231 61.851 62.100 -0.031 0.000 1.112 78 T CB 0.334 69.180 68.868 -0.037 0.000 0.884 78 T HN 0.590 nan 8.240 nan 0.000 0.525 79 R N 2.494 122.966 120.500 -0.047 0.000 2.080 79 R HA 0.258 4.598 4.340 0.001 0.000 0.222 79 R C 0.245 176.483 176.300 -0.103 0.000 1.107 79 R CA 0.734 56.803 56.100 -0.053 0.000 0.980 79 R CB 0.110 30.393 30.300 -0.028 0.000 0.879 79 R HN 0.450 nan 8.270 nan 0.000 0.439 80 L N -0.532 120.594 121.223 -0.162 0.000 2.434 80 L HA 0.370 4.710 4.340 0.001 0.000 0.260 80 L C -0.667 175.913 176.870 -0.482 0.000 0.983 80 L CA -0.640 53.986 54.840 -0.357 0.000 0.820 80 L CB 2.630 44.426 42.059 -0.439 0.000 1.361 80 L HN -0.181 nan 8.230 nan 0.000 0.410 81 T N 0.954 115.123 114.554 -0.641 0.000 2.912 81 T HA 0.734 5.085 4.350 0.001 0.000 0.299 81 T C -1.723 172.596 174.700 -0.636 0.000 1.052 81 T CA -0.259 61.545 62.100 -0.493 0.000 0.996 81 T CB 0.766 69.504 68.868 -0.218 0.000 1.070 81 T HN 0.263 nan 8.240 nan 0.000 0.465 82 F N 5.020 124.941 119.950 -0.047 0.000 2.500 82 F HA 0.426 4.954 4.527 0.003 0.000 0.349 82 F C -2.324 173.446 175.800 -0.050 0.000 1.127 82 F CA -2.381 55.598 58.000 -0.034 0.000 0.998 82 F CB 1.746 40.710 39.000 -0.059 0.000 1.237 82 F HN 0.303 nan 8.300 nan 0.000 0.439 83 P HA 0.067 nan 4.420 nan 0.000 0.267 83 P C 1.262 178.595 177.300 0.054 0.000 1.209 83 P CA 0.028 63.164 63.100 0.060 0.000 0.763 83 P CB 0.903 32.635 31.700 0.054 0.000 0.816 84 L N 5.766 126.996 121.223 0.012 0.000 2.043 84 L HA -0.162 4.179 4.340 0.001 0.000 0.212 84 L C -0.619 176.255 176.870 0.008 0.000 1.075 84 L CA 2.527 57.355 54.840 -0.020 0.000 0.752 84 L CB -1.649 40.387 42.059 -0.038 0.000 0.891 84 L HN 0.408 nan 8.230 nan 0.000 0.432 85 P HA -0.123 nan 4.420 nan 0.000 0.219 85 P C 1.601 178.937 177.300 0.060 0.000 1.146 85 P CA 1.282 64.406 63.100 0.040 0.000 0.808 85 P CB -0.218 31.504 31.700 0.036 0.000 0.779 86 C N -1.925 117.421 119.300 0.077 0.000 2.539 86 C HA 0.092 4.553 4.460 0.001 0.000 0.268 86 C C 1.185 176.257 174.990 0.136 0.000 1.395 86 C CA -0.049 59.035 59.018 0.109 0.000 1.757 86 C CB -0.996 26.826 27.740 0.136 0.000 1.851 86 C HN 0.021 nan 8.230 nan 0.000 0.545 87 V N 2.881 122.859 119.914 0.106 0.000 2.313 87 V HA 0.077 4.197 4.120 0.001 0.000 0.252 87 V C 1.126 177.311 176.094 0.152 0.000 1.112 87 V CA 0.528 62.901 62.300 0.121 0.000 0.984 87 V CB 0.311 32.105 31.823 -0.048 0.000 1.157 87 V HN 0.453 nan 8.190 nan 0.000 0.493 88 V N 2.886 122.901 119.914 0.168 0.000 3.590 88 V HA 0.443 4.564 4.120 0.001 0.000 0.265 88 V C 0.374 176.547 176.094 0.131 0.000 1.239 88 V CA 0.532 62.912 62.300 0.134 0.000 1.117 88 V CB -0.295 31.586 31.823 0.096 0.000 0.818 88 V HN 0.494 nan 8.190 nan 0.000 0.451 89 L N 1.330 122.656 121.223 0.172 0.000 2.545 89 L HA 0.651 4.991 4.340 0.001 0.000 0.258 89 L C -1.376 175.608 176.870 0.191 0.000 0.942 89 L CA -0.894 53.994 54.840 0.080 0.000 0.855 89 L CB 2.565 44.617 42.059 -0.011 0.000 1.374 89 L HN 0.390 nan 8.230 nan 0.000 0.411 90 Y N 1.274 121.562 120.300 -0.020 0.000 2.521 90 Y HA 0.930 5.480 4.550 0.001 0.000 0.332 90 Y C -1.012 174.853 175.900 -0.059 0.000 1.121 90 Y CA -1.031 57.050 58.100 -0.031 0.000 1.037 90 Y CB 1.591 40.111 38.460 0.101 0.000 1.330 90 Y HN 0.736 nan 8.280 nan 0.000 0.452 91 A N 1.456 124.220 122.820 -0.094 0.000 2.597 91 A HA 0.761 5.082 4.320 0.001 0.000 0.292 91 A C -1.256 176.349 177.584 0.035 0.000 1.057 91 A CA -0.139 51.832 52.037 -0.111 0.000 0.674 91 A CB 1.515 20.276 19.000 -0.398 0.000 1.278 91 A HN 1.201 nan 8.150 nan 0.000 0.416 92 T N -0.545 114.088 114.554 0.133 0.000 2.773 92 T HA 0.668 5.018 4.350 0.001 0.000 0.278 92 T C -1.192 173.576 174.700 0.114 0.000 1.011 92 T CA -0.452 61.753 62.100 0.176 0.000 1.014 92 T CB 1.032 70.042 68.868 0.236 0.000 1.293 92 T HN 0.628 nan 8.240 nan 0.000 0.554 93 H N 2.058 121.254 119.070 0.210 0.000 2.457 93 H HA 0.325 4.882 4.556 0.001 0.000 0.335 93 H C 0.774 176.142 175.328 0.066 0.000 1.115 93 H CA -0.635 55.471 56.048 0.097 0.000 1.219 93 H CB 2.149 31.912 29.762 0.003 0.000 1.471 93 H HN 0.580 nan 8.280 nan 0.000 0.491 94 Q N 2.013 121.915 119.800 0.170 0.000 2.096 94 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 94 Q C 0.963 177.009 176.000 0.077 0.000 0.982 94 Q CA 1.514 57.378 55.803 0.101 0.000 0.850 94 Q CB 0.134 28.914 28.738 0.070 0.000 0.901 94 Q HN 0.636 nan 8.270 nan 0.000 0.422 95 E N 0.194 120.430 120.200 0.060 0.000 2.489 95 E HA 0.005 4.355 4.350 0.001 0.000 0.193 95 E C 0.013 176.622 176.600 0.016 0.000 1.057 95 E CA 0.071 56.480 56.400 0.015 0.000 0.866 95 E CB 0.219 29.899 29.700 -0.033 0.000 0.916 95 E HN 0.079 nan 8.360 nan 0.000 0.500 96 N N 0.194 118.940 118.700 0.076 0.000 2.722 96 N HA 0.086 4.827 4.740 0.001 0.000 0.242 96 N C -0.695 174.910 175.510 0.157 0.000 1.398 96 N CA -0.079 53.023 53.050 0.086 0.000 0.755 96 N CB 0.275 38.780 38.487 0.030 0.000 1.268 96 N HN -0.146 nan 8.380 nan 0.000 0.522 97 K N 0.478 120.950 120.400 0.118 0.000 2.569 97 K HA 0.163 4.484 4.320 0.001 0.000 0.193 97 K C 0.839 177.507 176.600 0.114 0.000 1.026 97 K CA 0.266 56.624 56.287 0.119 0.000 1.093 97 K CB 0.509 33.057 32.500 0.081 0.000 0.849 97 K HN 0.261 nan 8.250 nan 0.000 0.509 98 R N 0.515 121.085 120.500 0.117 0.000 2.317 98 R HA 0.190 4.530 4.340 0.001 0.000 0.208 98 R C 0.102 176.495 176.300 0.156 0.000 0.914 98 R CA 0.141 56.310 56.100 0.116 0.000 1.060 98 R CB 0.142 30.494 30.300 0.088 0.000 1.015 98 R HN 0.068 nan 8.270 nan 0.000 0.498 99 L N 0.500 121.839 121.223 0.194 0.000 2.334 99 L HA 0.503 4.843 4.340 0.001 0.000 0.276 99 L C -0.928 176.125 176.870 0.305 0.000 1.014 99 L CA -1.045 53.934 54.840 0.232 0.000 0.815 99 L CB 1.576 43.770 42.059 0.225 0.000 1.268 99 L HN -0.137 nan 8.230 nan 0.000 0.428 100 F N 1.192 121.243 119.950 0.168 0.000 2.581 100 F HA 0.826 5.353 4.527 -0.000 0.000 0.311 100 F C -0.314 175.645 175.800 0.266 0.000 1.113 100 F CA -0.486 57.616 58.000 0.170 0.000 0.935 100 F CB 2.105 41.173 39.000 0.114 0.000 1.232 100 F HN 0.386 nan 8.300 nan 0.000 0.445 101 G N 3.841 112.166 108.800 -0.791 0.000 2.690 101 G HA2 0.699 4.660 3.960 0.001 0.000 0.291 101 G HA3 0.699 4.660 3.960 0.001 0.000 0.291 101 G C -2.188 172.406 174.900 -0.510 0.000 1.403 101 G CA -0.675 44.119 45.100 -0.509 0.000 0.864 101 G HN 0.999 nan 8.290 nan 0.000 0.480 102 F N -1.332 118.426 119.950 -0.320 0.000 2.693 102 F HA 0.773 5.300 4.527 -0.001 0.000 0.309 102 F C -1.444 174.341 175.800 -0.024 0.000 1.129 102 F CA -1.457 56.442 58.000 -0.168 0.000 0.948 102 F CB 1.515 40.434 39.000 -0.137 0.000 1.315 102 F HN 0.435 nan 8.300 nan 0.000 0.447 103 V N 3.670 123.691 119.914 0.178 0.000 2.398 103 V HA 0.391 4.512 4.120 0.001 0.000 0.286 103 V C -0.711 175.547 176.094 0.273 0.000 1.026 103 V CA -0.724 61.643 62.300 0.111 0.000 0.868 103 V CB 1.556 33.409 31.823 0.051 0.000 0.982 103 V HN 0.756 nan 8.190 nan 0.000 0.443 104 L N 6.452 127.842 121.223 0.279 0.000 2.265 104 L HA 0.566 4.907 4.340 0.001 0.000 0.289 104 L C -0.064 176.935 176.870 0.214 0.000 1.033 104 L CA -0.167 54.868 54.840 0.325 0.000 0.814 104 L CB 1.121 43.460 42.059 0.467 0.000 1.203 104 L HN 0.718 nan 8.230 nan 0.000 0.423 105 R N 3.055 123.657 120.500 0.171 0.000 2.343 105 R HA 0.381 4.722 4.340 0.001 0.000 0.320 105 R C -0.818 175.550 176.300 0.114 0.000 0.956 105 R CA -0.259 55.912 56.100 0.119 0.000 0.836 105 R CB 1.331 31.687 30.300 0.093 0.000 1.151 105 R HN 0.706 nan 8.270 nan 0.000 0.450 106 T N 1.662 116.276 114.554 0.100 0.000 2.823 106 T HA 0.411 4.761 4.350 0.001 0.000 0.279 106 T C -0.787 173.950 174.700 0.062 0.000 0.998 106 T CA -0.254 61.898 62.100 0.087 0.000 0.994 106 T CB 1.489 70.414 68.868 0.095 0.000 0.960 106 T HN 0.563 nan 8.240 nan 0.000 0.448 116 S N 1.324 117.046 115.700 0.037 0.000 2.532 116 S HA 0.850 5.321 4.470 0.001 0.000 0.299 116 S C -0.929 173.698 174.600 0.045 0.000 1.105 116 S CA -0.245 57.976 58.200 0.034 0.000 1.018 116 S CB 1.844 65.067 63.200 0.038 0.000 1.021 116 S HN 0.536 nan 8.310 nan 0.000 0.483 117 S N 2.517 118.235 115.700 0.029 0.000 2.526 117 S HA 0.740 5.210 4.470 0.001 0.000 0.293 117 S C -1.250 173.345 174.600 -0.007 0.000 1.092 117 S CA -0.623 57.596 58.200 0.032 0.000 0.980 117 S CB 1.759 64.972 63.200 0.022 0.000 1.048 117 S HN 0.631 nan 8.310 nan 0.000 0.483 118 V N 1.598 121.507 119.914 -0.009 0.000 2.588 118 V HA 0.449 4.570 4.120 0.001 0.000 0.304 118 V C -0.397 175.568 176.094 -0.215 0.000 1.042 118 V CA -0.843 61.368 62.300 -0.149 0.000 0.877 118 V CB 1.591 33.298 31.823 -0.194 0.000 0.996 118 V HN 1.030 nan 8.190 nan 0.000 0.425 119 C N 5.952 125.063 119.300 -0.315 0.000 2.295 119 C HA 0.713 5.174 4.460 0.001 0.000 0.331 119 C C -0.662 174.018 174.990 -0.518 0.000 1.280 119 C CA -0.467 58.357 59.018 -0.323 0.000 1.746 119 C CB -0.450 27.155 27.740 -0.225 0.000 2.328 119 C HN 0.787 nan 8.230 nan 0.000 0.521 120 Y N 5.828 125.820 120.300 -0.514 0.000 2.335 120 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 120 Y C 0.110 175.769 175.900 -0.401 0.000 0.977 120 Y CA -0.746 57.081 58.100 -0.455 0.000 1.114 120 Y CB 0.956 38.977 38.460 -0.731 0.000 1.182 120 Y HN 0.430 nan 8.280 nan 0.000 0.463 121 I N 4.465 124.870 120.570 -0.276 0.000 2.433 121 I HA 0.436 4.606 4.170 0.001 0.000 0.292 121 I C -0.895 174.994 176.117 -0.379 0.000 1.001 121 I CA -1.186 59.973 61.300 -0.236 0.000 1.119 121 I CB 0.698 38.558 38.000 -0.233 0.000 1.289 121 I HN 0.325 nan 8.210 nan 0.000 0.438 122 F N 2.805 122.825 119.950 0.118 0.000 2.588 122 F HA 0.522 5.049 4.527 -0.000 0.000 0.314 122 F C 0.299 176.201 175.800 0.170 0.000 1.069 122 F CA -0.851 57.275 58.000 0.209 0.000 0.931 122 F CB 1.694 40.913 39.000 0.365 0.000 1.260 122 F HN 0.378 nan 8.300 nan 0.000 0.465 123 E N 1.045 121.447 120.200 0.336 0.000 2.231 123 E HA 0.518 4.869 4.350 0.001 0.000 0.277 123 E C -1.084 175.670 176.600 0.256 0.000 0.999 123 E CA -0.348 56.194 56.400 0.236 0.000 0.827 123 E CB 1.611 31.402 29.700 0.151 0.000 1.101 123 E HN 0.595 nan 8.360 nan 0.000 0.393 124 S N 3.208 119.024 115.700 0.193 0.000 2.634 124 S HA 0.319 4.789 4.470 0.001 0.000 0.296 124 S C -0.369 174.297 174.600 0.110 0.000 1.104 124 S CA -0.916 57.369 58.200 0.141 0.000 0.920 124 S CB 1.049 64.302 63.200 0.088 0.000 1.111 124 S HN 0.564 nan 8.310 nan 0.000 0.493 125 N N 3.059 121.817 118.700 0.097 0.000 3.210 125 N HA 0.111 4.851 4.740 0.001 0.000 0.314 125 N C 0.085 175.636 175.510 0.068 0.000 1.291 125 N CA 0.267 53.367 53.050 0.082 0.000 1.202 125 N CB -1.222 37.314 38.487 0.082 0.000 1.475 125 N HN 0.800 nan 8.380 nan 0.000 0.554 126 N N 0.213 118.952 118.700 0.066 0.000 2.741 126 N HA -0.203 4.537 4.740 0.001 0.000 0.250 126 N C -0.573 174.962 175.510 0.042 0.000 1.115 126 N CA 0.437 53.520 53.050 0.056 0.000 0.724 126 N CB -0.314 38.203 38.487 0.050 0.000 1.090 126 N HN 0.511 nan 8.380 nan 0.000 0.558 127 E N -1.341 118.873 120.200 0.022 0.000 2.558 127 E HA 0.100 4.451 4.350 0.001 0.000 0.205 127 E C 1.729 178.245 176.600 -0.140 0.000 1.006 127 E CA 0.269 56.651 56.400 -0.031 0.000 0.961 127 E CB 0.292 29.993 29.700 0.001 0.000 1.044 127 E HN 0.461 nan 8.360 nan 0.000 0.465 128 G N 1.707 110.478 108.800 -0.047 0.000 2.440 128 G HA2 -0.329 3.631 3.960 0.001 0.000 0.218 128 G HA3 -0.329 3.631 3.960 0.001 0.000 0.218 128 G C 1.540 176.412 174.900 -0.046 0.000 1.154 128 G CA 0.812 45.900 45.100 -0.020 0.000 0.767 128 G HN 0.169 nan 8.290 nan 0.000 0.552 129 E N 0.649 120.846 120.200 -0.006 0.000 2.106 129 E HA -0.068 4.283 4.350 0.001 0.000 0.192 129 E C 2.473 179.041 176.600 -0.052 0.000 0.984 129 E CA 0.925 57.328 56.400 0.003 0.000 0.806 129 E CB -0.051 29.668 29.700 0.031 0.000 0.750 129 E HN 0.182 nan 8.360 nan 0.000 0.458 130 K N 0.130 120.476 120.400 -0.090 0.000 2.097 130 K HA -0.083 4.238 4.320 0.001 0.000 0.206 130 K C 2.257 178.685 176.600 -0.286 0.000 1.049 130 K CA 1.087 57.327 56.287 -0.077 0.000 0.933 130 K CB -0.384 32.152 32.500 0.060 0.000 0.717 130 K HN 0.312 nan 8.250 nan 0.000 0.442 131 I N 0.497 120.636 120.570 -0.718 0.000 2.202 131 I HA -0.324 3.846 4.170 0.001 0.000 0.242 131 I C 2.485 178.268 176.117 -0.556 0.000 1.091 131 I CA 0.954 61.586 61.300 -1.113 0.000 1.368 131 I CB -0.422 36.643 38.000 -1.559 0.000 1.058 131 I HN 0.079 nan 8.210 nan 0.000 0.410 132 C N 0.722 119.871 119.300 -0.252 0.000 2.413 132 C HA -0.180 4.280 4.460 0.001 0.000 0.276 132 C C 2.451 177.509 174.990 0.113 0.000 1.248 132 C CA 0.907 60.009 59.018 0.140 0.000 1.742 132 C CB -1.054 26.845 27.740 0.264 0.000 2.017 132 C HN 0.526 nan 8.230 nan 0.000 0.481 133 D N 0.050 120.465 120.400 0.024 0.000 2.144 133 D HA -0.094 4.547 4.640 0.001 0.000 0.200 133 D C 2.330 178.638 176.300 0.014 0.000 0.978 133 D CA 1.375 55.399 54.000 0.040 0.000 0.833 133 D CB -0.517 40.302 40.800 0.032 0.000 0.961 133 D HN 0.425 nan 8.370 nan 0.000 0.470 134 S N -0.294 115.395 115.700 -0.019 0.000 2.355 134 S HA -0.101 4.369 4.470 0.001 0.000 0.222 134 S C 2.103 176.652 174.600 -0.085 0.000 1.031 134 S CA 0.767 58.964 58.200 -0.004 0.000 0.993 134 S CB -0.181 63.099 63.200 0.133 0.000 0.859 134 S HN 0.023 nan 8.310 nan 0.000 0.453 135 V N 1.413 121.207 119.914 -0.200 0.000 2.515 135 V HA -0.046 4.074 4.120 0.001 0.000 0.250 135 V C 2.629 178.556 176.094 -0.278 0.000 1.058 135 V CA 1.749 63.833 62.300 -0.361 0.000 1.064 135 V CB -1.360 30.029 31.823 -0.725 0.000 0.675 135 V HN 0.618 nan 8.190 nan 0.000 0.461 136 G N -0.257 108.487 108.800 -0.093 0.000 2.408 136 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 136 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 136 G C 1.554 176.467 174.900 0.022 0.000 1.150 136 G CA 0.953 46.093 45.100 0.067 0.000 0.776 136 G HN 0.444 nan 8.290 nan 0.000 0.542 137 L N 1.391 122.614 121.223 -0.001 0.000 2.056 137 L HA 0.220 4.560 4.340 0.001 0.000 0.207 137 L C 3.049 179.908 176.870 -0.018 0.000 1.078 137 L CA 2.024 56.863 54.840 -0.003 0.000 0.749 137 L CB -0.749 41.307 42.059 -0.004 0.000 0.901 137 L HN 0.221 nan 8.230 nan 0.000 0.433 138 A N -0.423 122.369 122.820 -0.046 0.000 1.892 138 A HA -0.289 4.032 4.320 0.001 0.000 0.218 138 A C 2.365 179.929 177.584 -0.034 0.000 1.188 138 A CA 2.255 54.261 52.037 -0.052 0.000 0.631 138 A CB -0.599 18.346 19.000 -0.091 0.000 0.822 138 A HN 0.524 nan 8.150 nan 0.000 0.447 139 K N -0.770 119.607 120.400 -0.038 0.000 2.097 139 K HA -0.164 4.156 4.320 0.001 0.000 0.206 139 K C 2.354 178.970 176.600 0.027 0.000 1.049 139 K CA 1.602 57.888 56.287 -0.002 0.000 0.933 139 K CB -0.174 32.337 32.500 0.018 0.000 0.717 139 K HN 0.651 nan 8.250 nan 0.000 0.442 140 Q N 0.326 120.144 119.800 0.030 0.000 2.046 140 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 140 Q C 2.075 178.110 176.000 0.057 0.000 0.975 140 Q CA 0.982 56.812 55.803 0.045 0.000 0.836 140 Q CB -0.010 28.750 28.738 0.036 0.000 0.896 140 Q HN 0.222 nan 8.270 nan 0.000 0.428 141 I N 0.938 121.526 120.570 0.030 0.000 2.163 141 I HA -0.269 3.901 4.170 0.001 0.000 0.243 141 I C 2.364 178.524 176.117 0.072 0.000 1.085 141 I CA 1.552 62.871 61.300 0.032 0.000 1.347 141 I CB -1.564 36.433 38.000 -0.004 0.000 1.044 141 I HN 0.154 nan 8.210 nan 0.000 0.408 142 A N 0.556 123.403 122.820 0.046 0.000 1.933 142 A HA -0.195 4.125 4.320 0.001 0.000 0.218 142 A C 2.309 179.926 177.584 0.055 0.000 1.175 142 A CA 1.341 53.405 52.037 0.044 0.000 0.628 142 A CB -0.838 18.176 19.000 0.022 0.000 0.814 142 A HN 0.378 nan 8.150 nan 0.000 0.444 143 L N -0.605 120.654 121.223 0.060 0.000 2.093 143 L HA -0.168 4.172 4.340 0.001 0.000 0.208 143 L C 2.358 179.263 176.870 0.057 0.000 1.085 143 L CA 2.527 57.398 54.840 0.052 0.000 0.755 143 L CB -0.878 41.212 42.059 0.051 0.000 0.904 143 L HN 0.651 nan 8.230 nan 0.000 0.435 144 H N -0.221 118.853 119.070 0.006 0.000 2.352 144 H HA -0.154 4.402 4.556 0.000 0.000 0.299 144 H C 1.866 177.197 175.328 0.004 0.000 1.097 144 H CA 1.782 57.833 56.048 0.005 0.000 1.311 144 H CB 0.179 29.943 29.762 0.004 0.000 1.377 144 H HN 0.446 nan 8.280 nan 0.000 0.504 145 A N 0.787 123.672 122.820 0.108 0.000 1.930 145 A HA -0.160 4.160 4.320 0.001 0.000 0.217 145 A C 2.448 180.019 177.584 -0.023 0.000 1.175 145 A CA 1.535 53.602 52.037 0.050 0.000 0.627 145 A CB -0.572 18.474 19.000 0.077 0.000 0.815 145 A HN 0.648 nan 8.150 nan 0.000 0.443 146 E N -0.100 120.092 120.200 -0.013 0.000 2.110 146 E HA -0.143 4.208 4.350 0.001 0.000 0.193 146 E C 1.736 178.308 176.600 -0.048 0.000 0.988 146 E CA 1.090 57.478 56.400 -0.020 0.000 0.804 146 E CB -0.189 29.509 29.700 -0.003 0.000 0.745 146 E HN 0.634 nan 8.360 nan 0.000 0.458 147 L N 0.819 121.993 121.223 -0.082 0.000 2.395 147 L HA -0.007 4.333 4.340 0.001 0.000 0.218 147 L C 1.499 178.288 176.870 -0.135 0.000 1.130 147 L CA -0.041 54.739 54.840 -0.100 0.000 0.826 147 L CB -0.275 41.719 42.059 -0.108 0.000 0.941 147 L HN 0.199 nan 8.230 nan 0.000 0.451 148 D N 0.000 120.291 120.400 -0.182 0.000 6.856 148 D HA 0.000 4.640 4.640 0.001 0.000 0.175 148 D CA 0.000 53.901 54.000 -0.166 0.000 0.868 148 D CB 0.000 40.685 40.800 -0.191 0.000 0.688 148 D HN 0.000 nan 8.370 nan 0.000 0.683