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 1s21_1_A DATA FIRST_RESID 29 DATA SEQUENCE PSRFVGQYTL TSIHQLSSEE RENFLDAHDP MRVYDLNSET SVYRTTQREY DATA SEQUENCE VRNGYATGNP NSGAIIALHE ELQESPYAQH IGARPDQADA YRPRTAHVSS DATA SEQUENCE LNTPSLNVMA GQGALSALXX XXXXXHVTTE MRLGDFLDQG GKVYSDTSXX DATA SEQUENCE XXGGDSVEAL IVTLPKGRKV PVNILD 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.348 177.300 0.080 0.000 1.155 29 P CA 0.000 63.138 63.100 0.063 0.000 0.800 29 P CB 0.000 31.733 31.700 0.056 0.000 0.726 30 S N 0.631 116.340 115.700 0.014 0.000 2.593 30 S HA 0.133 4.626 4.470 0.038 0.000 0.236 30 S C 1.642 176.231 174.600 -0.018 0.000 0.991 30 S CA -0.044 58.175 58.200 0.032 0.000 0.963 30 S CB 0.109 63.303 63.200 -0.011 0.000 0.865 30 S HN 0.350 nan 8.310 nan 0.000 0.488 31 R N 0.672 121.085 120.500 -0.146 0.000 2.120 31 R HA 0.022 4.385 4.340 0.038 0.000 0.234 31 R C 0.755 176.867 176.300 -0.312 0.000 1.123 31 R CA 1.212 57.134 56.100 -0.296 0.000 0.975 31 R CB -0.952 29.046 30.300 -0.504 0.000 0.866 31 R HN 0.492 nan 8.270 nan 0.000 0.446 32 F N 2.015 121.951 119.950 -0.023 0.000 2.769 32 F HA 0.151 4.683 4.527 0.007 0.000 0.304 32 F C 0.532 176.227 175.800 -0.175 0.000 1.158 32 F CA -0.589 57.312 58.000 -0.165 0.000 1.398 32 F CB 0.243 39.056 39.000 -0.311 0.000 1.094 32 F HN -0.244 nan 8.300 nan 0.000 0.553 33 V N 1.215 121.207 119.914 0.129 0.000 2.720 33 V HA 0.069 4.212 4.120 0.038 0.000 0.307 33 V C 1.375 177.514 176.094 0.075 0.000 1.071 33 V CA 1.309 63.700 62.300 0.151 0.000 1.199 33 V CB -0.000 31.877 31.823 0.090 0.000 0.900 33 V HN 0.706 nan 8.190 nan 0.000 0.494 34 G N 3.568 112.437 108.800 0.114 0.000 2.179 34 G HA2 -0.307 3.676 3.960 0.038 0.000 0.260 34 G HA3 -0.307 3.676 3.960 0.038 0.000 0.260 34 G C 0.559 175.470 174.900 0.019 0.000 0.977 34 G CA 0.660 45.801 45.100 0.068 0.000 0.641 34 G HN 0.741 nan 8.290 nan 0.000 0.533 35 Q N -0.994 118.751 119.800 -0.092 0.000 2.282 35 Q HA 0.273 4.635 4.340 0.038 0.000 0.206 35 Q C 0.130 175.997 176.000 -0.221 0.000 0.878 35 Q CA -0.095 55.609 55.803 -0.165 0.000 0.944 35 Q CB 0.393 29.023 28.738 -0.181 0.000 1.100 35 Q HN 0.657 nan 8.270 nan 0.000 0.509 36 Y N 1.373 121.710 120.300 0.062 0.000 2.724 36 Y HA 0.024 4.603 4.550 0.049 0.000 0.354 36 Y C 1.419 177.442 175.900 0.204 0.000 1.270 36 Y CA 0.087 58.236 58.100 0.081 0.000 1.902 36 Y CB -0.179 38.218 38.460 -0.105 0.000 1.981 36 Y HN 0.112 nan 8.280 nan 0.000 0.428 37 T N -2.983 111.714 114.554 0.239 0.000 3.081 37 T HA 0.162 4.535 4.350 0.038 0.000 0.250 37 T C 0.550 175.306 174.700 0.093 0.000 1.100 37 T CA -0.097 62.092 62.100 0.148 0.000 1.038 37 T CB 0.037 68.946 68.868 0.069 0.000 0.962 37 T HN 0.267 nan 8.240 nan 0.000 0.516 38 L N 2.653 123.920 121.223 0.073 0.000 2.461 38 L HA 0.290 4.652 4.340 0.038 0.000 0.272 38 L C 1.572 178.285 176.870 -0.262 0.000 1.197 38 L CA 0.145 54.865 54.840 -0.200 0.000 0.836 38 L CB 0.703 42.466 42.059 -0.494 0.000 1.105 38 L HN 0.382 nan 8.230 nan 0.000 0.477 39 T N -3.336 111.079 114.554 -0.233 0.000 3.087 39 T HA 0.109 4.482 4.350 0.038 0.000 0.283 39 T C 0.305 174.873 174.700 -0.220 0.000 0.956 39 T CA -0.236 61.753 62.100 -0.185 0.000 0.894 39 T CB 0.466 69.284 68.868 -0.082 0.000 1.160 39 T HN 0.412 nan 8.240 nan 0.000 0.532 40 S N 0.870 116.410 115.700 -0.266 0.000 2.541 40 S HA 0.531 5.024 4.470 0.038 0.000 0.280 40 S C 0.991 175.367 174.600 -0.374 0.000 1.112 40 S CA -0.944 57.101 58.200 -0.258 0.000 0.925 40 S CB 1.078 64.215 63.200 -0.106 0.000 1.067 40 S HN 0.440 nan 8.310 nan 0.000 0.479 41 I N 1.386 121.667 120.570 -0.480 0.000 2.700 41 I HA -0.035 4.158 4.170 0.038 0.000 0.261 41 I C 1.312 177.196 176.117 -0.389 0.000 1.219 41 I CA 1.133 62.136 61.300 -0.494 0.000 1.463 41 I CB -0.473 37.270 38.000 -0.427 0.000 1.092 41 I HN 0.633 nan 8.210 nan 0.000 0.452 42 H N 1.439 120.442 119.070 -0.111 0.000 2.555 42 H HA 0.085 4.663 4.556 0.037 0.000 0.269 42 H C 1.412 176.691 175.328 -0.081 0.000 0.988 42 H CA 0.695 56.699 56.048 -0.073 0.000 1.178 42 H CB -0.053 29.677 29.762 -0.053 0.000 1.373 42 H HN 0.652 nan 8.280 nan 0.000 0.588 43 Q N 0.200 119.964 119.800 -0.061 0.000 2.392 43 Q HA 0.189 4.552 4.340 0.038 0.000 0.203 43 Q C 0.292 176.239 176.000 -0.088 0.000 0.917 43 Q CA -0.031 55.728 55.803 -0.073 0.000 0.939 43 Q CB 0.862 29.528 28.738 -0.120 0.000 1.063 43 Q HN 0.301 nan 8.270 nan 0.000 0.516 44 L N 0.800 121.957 121.223 -0.110 0.000 2.416 44 L HA 0.240 4.603 4.340 0.038 0.000 0.262 44 L C 0.741 177.595 176.870 -0.027 0.000 1.093 44 L CA -0.745 54.047 54.840 -0.081 0.000 0.801 44 L CB 1.106 43.100 42.059 -0.108 0.000 1.191 44 L HN 0.070 nan 8.230 nan 0.000 0.459 45 S N -0.113 115.583 115.700 -0.007 0.000 2.606 45 S HA 0.077 4.569 4.470 0.038 0.000 0.257 45 S C 1.080 175.691 174.600 0.018 0.000 1.327 45 S CA -0.381 57.824 58.200 0.009 0.000 0.984 45 S CB 1.118 64.326 63.200 0.013 0.000 0.941 45 S HN 0.589 nan 8.310 nan 0.000 0.576 46 S N 0.412 116.127 115.700 0.024 0.000 2.356 46 S HA -0.159 4.334 4.470 0.038 0.000 0.223 46 S C 1.837 176.457 174.600 0.034 0.000 1.032 46 S CA 1.410 59.630 58.200 0.032 0.000 1.005 46 S CB -0.691 62.526 63.200 0.029 0.000 0.867 46 S HN 0.873 nan 8.310 nan 0.000 0.449 47 E N 0.776 120.994 120.200 0.030 0.000 2.085 47 E HA -0.205 4.168 4.350 0.038 0.000 0.194 47 E C 1.732 178.359 176.600 0.046 0.000 0.994 47 E CA 1.076 57.496 56.400 0.033 0.000 0.801 47 E CB 0.021 29.737 29.700 0.028 0.000 0.743 47 E HN 0.311 nan 8.360 nan 0.000 0.453 48 E N 0.393 120.622 120.200 0.049 0.000 2.152 48 E HA -0.147 4.226 4.350 0.038 0.000 0.192 48 E C 2.059 178.717 176.600 0.097 0.000 0.983 48 E CA 0.495 56.939 56.400 0.074 0.000 0.818 48 E CB -0.266 29.471 29.700 0.062 0.000 0.758 48 E HN 0.285 nan 8.360 nan 0.000 0.467 49 R N 1.063 121.599 120.500 0.059 0.000 2.081 49 R HA -0.136 4.227 4.340 0.038 0.000 0.235 49 R C 1.806 178.176 176.300 0.116 0.000 1.131 49 R CA 1.222 57.360 56.100 0.064 0.000 0.960 49 R CB 0.130 30.445 30.300 0.025 0.000 0.856 49 R HN -0.030 nan 8.270 nan 0.000 0.436 50 E N 0.622 120.870 120.200 0.081 0.000 2.110 50 E HA -0.143 4.229 4.350 0.038 0.000 0.193 50 E C 1.689 178.328 176.600 0.066 0.000 0.988 50 E CA 0.857 57.296 56.400 0.065 0.000 0.804 50 E CB -0.313 29.411 29.700 0.040 0.000 0.745 50 E HN 0.407 nan 8.360 nan 0.000 0.458 51 N N 0.386 119.136 118.700 0.084 0.000 2.120 51 N HA -0.134 4.629 4.740 0.038 0.000 0.188 51 N C 1.704 177.273 175.510 0.098 0.000 1.024 51 N CA 0.620 53.712 53.050 0.071 0.000 0.852 51 N CB -0.538 38.002 38.487 0.089 0.000 1.003 51 N HN 0.127 nan 8.380 nan 0.000 0.424 52 F N 1.694 121.672 119.950 0.046 0.000 2.134 52 F HA -0.004 4.546 4.527 0.038 0.000 0.299 52 F C 2.124 177.985 175.800 0.101 0.000 1.097 52 F CA 0.929 59.005 58.000 0.127 0.000 1.264 52 F CB -0.241 38.835 39.000 0.127 0.000 1.001 52 F HN -0.066 nan 8.300 nan 0.000 0.479 53 L N -0.356 120.977 121.223 0.183 0.000 2.083 53 L HA -0.227 4.135 4.340 0.038 0.000 0.209 53 L C 2.038 178.849 176.870 -0.098 0.000 1.083 53 L CA 1.327 56.205 54.840 0.063 0.000 0.752 53 L CB -0.806 41.306 42.059 0.088 0.000 0.899 53 L HN 0.041 nan 8.230 nan 0.000 0.433 54 D N 0.126 120.467 120.400 -0.098 0.000 2.178 54 D HA -0.146 4.517 4.640 0.038 0.000 0.201 54 D C 2.066 178.201 176.300 -0.275 0.000 0.980 54 D CA 1.474 55.383 54.000 -0.153 0.000 0.842 54 D CB 0.138 40.874 40.800 -0.106 0.000 0.948 54 D HN 0.345 nan 8.370 nan 0.000 0.472 55 A N -0.711 121.863 122.820 -0.409 0.000 2.095 55 A HA -0.022 4.320 4.320 0.038 0.000 0.212 55 A C 1.426 178.417 177.584 -0.988 0.000 1.162 55 A CA 0.643 52.253 52.037 -0.712 0.000 0.753 55 A CB -0.022 18.454 19.000 -0.874 0.000 0.840 55 A HN 0.244 nan 8.150 nan 0.000 0.468 56 H N -1.664 117.167 119.070 -0.399 0.000 3.457 56 H HA 0.087 4.665 4.556 0.035 0.000 0.255 56 H C -0.513 174.641 175.328 -0.290 0.000 1.082 56 H CA -0.252 55.579 56.048 -0.362 0.000 1.189 56 H CB 0.233 29.676 29.762 -0.532 0.000 1.511 56 H HN 0.371 nan 8.280 nan 0.000 0.527 57 D N 3.246 123.494 120.400 -0.252 0.000 2.358 57 D HA 0.034 4.697 4.640 0.038 0.000 0.258 57 D C -1.622 174.448 176.300 -0.383 0.000 1.223 57 D CA -1.999 51.699 54.000 -0.504 0.000 0.886 57 D CB 1.923 42.496 40.800 -0.379 0.000 1.120 57 D HN 0.017 nan 8.370 nan 0.000 0.482 58 P HA -0.206 nan 4.420 nan 0.000 0.216 58 P C 1.790 179.061 177.300 -0.049 0.000 1.154 58 P CA 1.336 64.400 63.100 -0.061 0.000 0.865 58 P CB 0.099 31.833 31.700 0.057 0.000 0.789 59 M N -1.285 118.238 119.600 -0.128 0.000 2.106 59 M HA -0.178 4.324 4.480 0.038 0.000 0.259 59 M C 2.093 178.341 176.300 -0.086 0.000 1.068 59 M CA 1.898 57.149 55.300 -0.082 0.000 1.100 59 M CB -1.392 31.149 32.600 -0.099 0.000 1.351 59 M HN 0.019 nan 8.290 nan 0.000 0.404 60 R N -0.751 119.662 120.500 -0.144 0.000 2.057 60 R HA 0.017 4.380 4.340 0.038 0.000 0.224 60 R C 2.338 178.524 176.300 -0.190 0.000 1.136 60 R CA 0.905 56.921 56.100 -0.141 0.000 0.968 60 R CB -0.628 29.585 30.300 -0.145 0.000 0.863 60 R HN 0.180 nan 8.270 nan 0.000 0.433 61 V N 0.596 120.322 119.914 -0.314 0.000 2.282 61 V HA -0.273 3.870 4.120 0.038 0.000 0.249 61 V C 1.537 177.349 176.094 -0.471 0.000 1.057 61 V CA 1.801 63.809 62.300 -0.486 0.000 1.032 61 V CB -0.484 30.866 31.823 -0.790 0.000 0.645 61 V HN 0.354 nan 8.190 nan 0.000 0.447 62 Y N -0.706 119.546 120.300 -0.081 0.000 2.493 62 Y HA 0.288 4.861 4.550 0.039 0.000 0.275 62 Y C 0.951 176.821 175.900 -0.050 0.000 1.183 62 Y CA -0.024 58.041 58.100 -0.059 0.000 1.258 62 Y CB -0.110 38.318 38.460 -0.053 0.000 1.108 62 Y HN 0.378 nan 8.280 nan 0.000 0.521 63 D N 1.303 121.719 120.400 0.025 0.000 2.803 63 D HA -0.205 4.458 4.640 0.038 0.000 0.233 63 D C -0.938 175.380 176.300 0.031 0.000 1.182 63 D CA 0.488 54.494 54.000 0.010 0.000 0.726 63 D CB -0.923 39.881 40.800 0.007 0.000 0.987 63 D HN 0.329 nan 8.370 nan 0.000 0.412 64 L N 0.886 122.126 121.223 0.028 0.000 2.387 64 L HA 0.649 5.011 4.340 0.038 0.000 0.266 64 L C 1.004 177.875 176.870 0.003 0.000 1.059 64 L CA -0.867 53.985 54.840 0.020 0.000 0.801 64 L CB 1.407 43.478 42.059 0.019 0.000 1.223 64 L HN 0.465 nan 8.230 nan 0.000 0.456 65 N N -2.525 116.176 118.700 0.002 0.000 3.243 65 N HA 0.146 4.909 4.740 0.038 0.000 0.280 65 N C 0.123 175.637 175.510 0.007 0.000 1.545 65 N CA -0.264 52.788 53.050 0.003 0.000 0.854 65 N CB 0.740 39.229 38.487 0.004 0.000 1.612 65 N HN 0.413 nan 8.380 nan 0.000 0.577 66 S N -1.599 114.108 115.700 0.012 0.000 2.442 66 S HA -0.107 4.385 4.470 0.038 0.000 0.236 66 S C 0.545 175.156 174.600 0.019 0.000 1.007 66 S CA 0.892 59.105 58.200 0.022 0.000 0.965 66 S CB -0.435 62.779 63.200 0.023 0.000 0.773 66 S HN 0.579 nan 8.310 nan 0.000 0.504 67 E N 1.302 121.508 120.200 0.010 0.000 2.474 67 E HA 0.177 4.549 4.350 0.038 0.000 0.195 67 E C -0.046 176.553 176.600 -0.001 0.000 1.039 67 E CA 0.090 56.493 56.400 0.006 0.000 0.881 67 E CB -0.133 29.571 29.700 0.006 0.000 0.970 67 E HN 0.441 nan 8.360 nan 0.000 0.486 68 T N 2.295 116.847 114.554 -0.003 0.000 2.888 68 T HA 0.122 4.495 4.350 0.038 0.000 0.301 68 T C 0.483 175.156 174.700 -0.046 0.000 1.001 68 T CA 0.016 62.109 62.100 -0.012 0.000 1.147 68 T CB 0.565 69.426 68.868 -0.010 0.000 0.931 68 T HN 0.084 nan 8.240 nan 0.000 0.541 69 S N 2.262 117.919 115.700 -0.072 0.000 2.525 69 S HA 0.667 5.160 4.470 0.038 0.000 0.278 69 S C -0.042 174.347 174.600 -0.352 0.000 1.234 69 S CA -0.942 57.123 58.200 -0.225 0.000 1.058 69 S CB 1.016 64.061 63.200 -0.258 0.000 0.983 69 S HN 0.708 nan 8.310 nan 0.000 0.495 70 V N 0.540 120.176 119.914 -0.464 0.000 2.769 70 V HA 0.819 4.962 4.120 0.038 0.000 0.312 70 V C -1.678 174.102 176.094 -0.524 0.000 1.061 70 V CA -1.093 60.997 62.300 -0.350 0.000 0.931 70 V CB 0.667 32.381 31.823 -0.183 0.000 1.010 70 V HN 0.901 nan 8.190 nan 0.000 0.433 71 Y N 2.251 122.548 120.300 -0.005 0.000 2.570 71 Y HA 0.936 5.508 4.550 0.037 0.000 0.345 71 Y C 0.221 176.128 175.900 0.010 0.000 1.014 71 Y CA -0.927 57.179 58.100 0.010 0.000 1.063 71 Y CB 2.156 40.616 38.460 -0.001 0.000 1.272 71 Y HN 1.034 nan 8.280 nan 0.000 0.477 72 R N -1.035 119.578 120.500 0.188 0.000 2.690 72 R HA 0.687 5.050 4.340 0.038 0.000 0.269 72 R C -1.853 174.511 176.300 0.106 0.000 1.037 72 R CA -0.831 55.341 56.100 0.120 0.000 0.877 72 R CB 1.438 31.797 30.300 0.098 0.000 1.255 72 R HN 0.570 nan 8.270 nan 0.000 0.467 73 T N 1.228 115.830 114.554 0.080 0.000 2.907 73 T HA 0.568 4.941 4.350 0.038 0.000 0.284 73 T C -0.522 174.224 174.700 0.075 0.000 1.004 73 T CA -0.089 62.050 62.100 0.065 0.000 1.063 73 T CB 1.610 70.504 68.868 0.043 0.000 0.992 73 T HN 0.612 nan 8.240 nan 0.000 0.483 74 T N 1.142 115.736 114.554 0.068 0.000 2.649 74 T HA 0.381 4.753 4.350 0.038 0.000 0.305 74 T C -1.807 172.900 174.700 0.012 0.000 1.409 74 T CA -0.644 61.509 62.100 0.088 0.000 1.021 74 T CB 1.214 70.176 68.868 0.156 0.000 1.726 74 T HN 0.549 nan 8.240 nan 0.000 0.475 75 Q N 0.904 120.663 119.800 -0.068 0.000 2.309 75 Q HA 0.502 4.865 4.340 0.038 0.000 0.264 75 Q C 1.059 176.947 176.000 -0.187 0.000 1.008 75 Q CA -0.916 54.753 55.803 -0.223 0.000 0.853 75 Q CB 1.909 30.346 28.738 -0.503 0.000 1.314 75 Q HN 0.483 nan 8.270 nan 0.000 0.448 76 R N 1.356 121.783 120.500 -0.122 0.000 2.133 76 R HA -0.281 4.082 4.340 0.038 0.000 0.245 76 R C 1.388 177.658 176.300 -0.051 0.000 1.137 76 R CA 2.185 58.248 56.100 -0.062 0.000 0.947 76 R CB -0.073 30.198 30.300 -0.049 0.000 0.865 76 R HN 0.667 nan 8.270 nan 0.000 0.437 77 E N -0.067 120.061 120.200 -0.120 0.000 2.114 77 E HA -0.229 4.143 4.350 0.038 0.000 0.199 77 E C 1.793 178.465 176.600 0.119 0.000 1.008 77 E CA 1.714 58.087 56.400 -0.044 0.000 0.810 77 E CB -0.621 29.012 29.700 -0.113 0.000 0.739 77 E HN 0.587 nan 8.360 nan 0.000 0.456 78 Y N -0.200 120.116 120.300 0.027 0.000 2.497 78 Y HA -0.059 4.514 4.550 0.038 0.000 0.292 78 Y C 1.494 177.418 175.900 0.040 0.000 1.137 78 Y CA 0.452 58.571 58.100 0.032 0.000 1.285 78 Y CB 0.330 38.809 38.460 0.033 0.000 0.991 78 Y HN 0.051 nan 8.280 nan 0.000 0.556 79 V N -2.177 117.843 119.914 0.177 0.000 3.111 79 V HA 0.163 4.305 4.120 0.038 0.000 0.343 79 V C 1.363 177.504 176.094 0.079 0.000 1.417 79 V CA -0.411 61.960 62.300 0.118 0.000 1.142 79 V CB -0.078 31.797 31.823 0.087 0.000 1.114 79 V HN 0.261 nan 8.190 nan 0.000 0.520 80 R N 0.267 120.814 120.500 0.078 0.000 2.159 80 R HA -0.039 4.324 4.340 0.038 0.000 0.237 80 R C 1.131 177.468 176.300 0.061 0.000 1.131 80 R CA 1.941 58.074 56.100 0.054 0.000 0.982 80 R CB -0.552 29.776 30.300 0.047 0.000 0.868 80 R HN 0.502 nan 8.270 nan 0.000 0.453 81 N N 0.271 119.030 118.700 0.098 0.000 2.268 81 N HA 0.068 4.831 4.740 0.038 0.000 0.204 81 N C 0.425 176.032 175.510 0.162 0.000 1.124 81 N CA 0.868 53.998 53.050 0.133 0.000 0.838 81 N CB 1.282 39.864 38.487 0.159 0.000 0.994 81 N HN 0.600 nan 8.380 nan 0.000 0.489 82 G N 0.164 108.991 108.800 0.045 0.000 2.157 82 G HA2 -0.276 3.707 3.960 0.038 0.000 0.248 82 G HA3 -0.276 3.707 3.960 0.038 0.000 0.248 82 G C -0.425 174.254 174.900 -0.369 0.000 0.979 82 G CA 0.128 45.136 45.100 -0.153 0.000 0.650 82 G HN 0.366 nan 8.290 nan 0.000 0.529 83 Y N -0.086 120.213 120.300 -0.002 0.000 2.545 83 Y HA 0.737 5.309 4.550 0.037 0.000 0.348 83 Y C 0.321 176.217 175.900 -0.008 0.000 1.002 83 Y CA -0.450 57.638 58.100 -0.020 0.000 1.039 83 Y CB 2.226 40.667 38.460 -0.032 0.000 1.271 83 Y HN 0.567 nan 8.280 nan 0.000 0.467 84 A N 1.025 123.921 122.820 0.128 0.000 2.365 84 A HA 0.791 5.134 4.320 0.038 0.000 0.318 84 A C -0.490 177.115 177.584 0.034 0.000 1.091 84 A CA -0.608 51.476 52.037 0.078 0.000 0.763 84 A CB 0.890 19.930 19.000 0.067 0.000 1.248 84 A HN 0.710 nan 8.150 nan 0.000 0.442 85 T N -0.472 114.096 114.554 0.024 0.000 2.940 85 T HA 0.723 5.096 4.350 0.038 0.000 0.288 85 T C 0.530 175.237 174.700 0.012 0.000 1.033 85 T CA -0.025 62.072 62.100 -0.004 0.000 1.033 85 T CB 1.462 70.317 68.868 -0.022 0.000 1.079 85 T HN 1.352 nan 8.240 nan 0.000 0.496 86 G N 1.481 110.297 108.800 0.026 0.000 2.544 86 G HA2 0.316 4.299 3.960 0.038 0.000 0.242 86 G HA3 0.316 4.299 3.960 0.038 0.000 0.242 86 G C -0.185 174.724 174.900 0.015 0.000 1.247 86 G CA -0.694 44.440 45.100 0.057 0.000 0.840 86 G HN 0.780 nan 8.290 nan 0.000 0.578 87 N N 1.723 120.436 118.700 0.021 0.000 2.444 87 N HA 0.217 4.979 4.740 0.038 0.000 0.271 87 N C -1.736 173.776 175.510 0.003 0.000 1.069 87 N CA -1.314 51.731 53.050 -0.008 0.000 0.965 87 N CB 2.206 40.692 38.487 -0.001 0.000 1.092 87 N HN 0.158 nan 8.380 nan 0.000 0.476 88 P HA 0.049 nan 4.420 nan 0.000 0.225 88 P C -0.255 177.053 177.300 0.014 0.000 1.156 88 P CA 0.936 64.037 63.100 0.002 0.000 0.787 88 P CB 0.443 32.139 31.700 -0.008 0.000 0.802 89 N N -0.514 118.194 118.700 0.014 0.000 2.818 89 N HA 0.114 4.877 4.740 0.038 0.000 0.301 89 N C -0.607 174.929 175.510 0.043 0.000 1.821 89 N CA 0.054 53.124 53.050 0.033 0.000 0.930 89 N CB 0.680 39.181 38.487 0.023 0.000 1.263 89 N HN -0.059 nan 8.380 nan 0.000 0.487 90 S N -0.711 115.014 115.700 0.041 0.000 2.610 90 S HA 0.529 5.021 4.470 0.038 0.000 0.273 90 S C 1.183 175.798 174.600 0.026 0.000 1.274 90 S CA -0.375 57.835 58.200 0.017 0.000 1.023 90 S CB 0.975 64.164 63.200 -0.019 0.000 0.962 90 S HN 0.436 nan 8.310 nan 0.000 0.523 91 G N 1.705 110.498 108.800 -0.012 0.000 3.575 91 G HA2 0.527 4.510 3.960 0.038 0.000 0.273 91 G HA3 0.527 4.510 3.960 0.038 0.000 0.273 91 G C 0.299 175.058 174.900 -0.234 0.000 1.053 91 G CA 0.167 45.259 45.100 -0.014 0.000 0.803 91 G HN 0.994 nan 8.290 nan 0.000 0.528 92 A N 0.339 123.003 122.820 -0.260 0.000 2.445 92 A HA 0.619 4.962 4.320 0.038 0.000 0.242 92 A C -0.134 177.252 177.584 -0.330 0.000 1.075 92 A CA 0.051 51.955 52.037 -0.222 0.000 0.777 92 A CB 0.369 19.287 19.000 -0.137 0.000 1.013 92 A HN 0.294 nan 8.150 nan 0.000 0.493 93 I N 2.670 123.132 120.570 -0.180 0.000 2.362 93 I HA 0.347 4.540 4.170 0.038 0.000 0.289 93 I C -0.024 176.048 176.117 -0.075 0.000 0.994 93 I CA -0.258 60.963 61.300 -0.133 0.000 1.158 93 I CB 1.134 39.100 38.000 -0.057 0.000 1.315 93 I HN 0.635 nan 8.210 nan 0.000 0.451 94 I N 2.940 123.465 120.570 -0.076 0.000 2.750 94 I HA 0.875 5.068 4.170 0.038 0.000 0.308 94 I C -0.091 176.051 176.117 0.042 0.000 1.016 94 I CA -0.813 60.477 61.300 -0.017 0.000 1.098 94 I CB 1.931 39.871 38.000 -0.100 0.000 1.279 94 I HN 0.511 nan 8.210 nan 0.000 0.454 95 A N 5.525 128.423 122.820 0.129 0.000 2.301 95 A HA 0.700 5.043 4.320 0.038 0.000 0.312 95 A C -0.451 177.274 177.584 0.235 0.000 1.182 95 A CA -0.631 51.497 52.037 0.152 0.000 0.826 95 A CB 0.567 19.664 19.000 0.163 0.000 1.134 95 A HN 0.745 nan 8.150 nan 0.000 0.501 96 L N 4.894 126.211 121.223 0.157 0.000 2.287 96 L HA 0.267 4.630 4.340 0.038 0.000 0.280 96 L C 1.243 178.164 176.870 0.086 0.000 1.055 96 L CA -0.649 54.258 54.840 0.112 0.000 0.863 96 L CB 0.361 42.450 42.059 0.051 0.000 1.245 96 L HN 0.984 nan 8.230 nan 0.000 0.432 97 H N 0.524 119.708 119.070 0.191 0.000 2.567 97 H HA -0.026 4.552 4.556 0.037 0.000 0.276 97 H C 0.414 175.914 175.328 0.287 0.000 1.016 97 H CA 0.522 56.709 56.048 0.233 0.000 1.186 97 H CB 0.117 29.959 29.762 0.133 0.000 1.351 97 H HN 0.648 nan 8.280 nan 0.000 0.605 98 E N 0.654 120.800 120.200 -0.089 0.000 2.481 98 E HA 0.128 4.500 4.350 0.038 0.000 0.198 98 E C -0.209 176.302 176.600 -0.148 0.000 1.027 98 E CA -0.064 56.273 56.400 -0.103 0.000 0.900 98 E CB 0.766 30.379 29.700 -0.145 0.000 0.993 98 E HN 0.591 nan 8.360 nan 0.000 0.482 99 E N 0.961 121.112 120.200 -0.080 0.000 2.256 99 E HA 0.471 4.843 4.350 0.038 0.000 0.267 99 E C -0.766 175.745 176.600 -0.148 0.000 0.892 99 E CA -0.526 55.801 56.400 -0.122 0.000 0.775 99 E CB 2.292 31.959 29.700 -0.054 0.000 1.207 99 E HN -0.042 nan 8.360 nan 0.000 0.420 100 L N 1.432 122.514 121.223 -0.235 0.000 2.322 100 L HA 0.558 4.921 4.340 0.038 0.000 0.269 100 L C -0.360 176.493 176.870 -0.028 0.000 1.012 100 L CA -0.778 53.920 54.840 -0.236 0.000 0.815 100 L CB 1.681 43.366 42.059 -0.624 0.000 1.295 100 L HN 0.479 nan 8.230 nan 0.000 0.438 101 Q N 1.218 121.102 119.800 0.139 0.000 2.353 101 Q HA 0.217 4.580 4.340 0.038 0.000 0.275 101 Q C -1.261 174.876 176.000 0.228 0.000 1.029 101 Q CA -0.700 55.201 55.803 0.164 0.000 0.848 101 Q CB 2.493 31.277 28.738 0.077 0.000 1.390 101 Q HN 0.636 nan 8.270 nan 0.000 0.401 102 E N 1.557 121.834 120.200 0.129 0.000 2.529 102 E HA 0.002 4.375 4.350 0.038 0.000 0.259 102 E C -0.714 175.780 176.600 -0.176 0.000 0.966 102 E CA 0.236 56.548 56.400 -0.147 0.000 0.937 102 E CB 0.762 30.360 29.700 -0.170 0.000 0.923 102 E HN 0.536 nan 8.360 nan 0.000 0.468 103 S N 4.840 120.374 115.700 -0.276 0.000 2.564 103 S HA 0.146 4.638 4.470 0.038 0.000 0.278 103 S C -1.466 172.975 174.600 -0.264 0.000 1.333 103 S CA -1.249 56.842 58.200 -0.182 0.000 1.048 103 S CB 1.017 64.157 63.200 -0.099 0.000 0.900 103 S HN 0.489 nan 8.310 nan 0.000 0.505 104 P HA -0.016 nan 4.420 nan 0.000 0.234 104 P C 0.037 177.016 177.300 -0.534 0.000 1.167 104 P CA 1.032 63.842 63.100 -0.484 0.000 0.763 104 P CB -0.208 31.104 31.700 -0.647 0.000 0.835 105 Y N -1.294 118.963 120.300 -0.072 0.000 2.467 105 Y HA 0.396 4.967 4.550 0.035 0.000 0.250 105 Y C 2.549 178.463 175.900 0.023 0.000 1.155 105 Y CA -0.018 58.060 58.100 -0.037 0.000 1.249 105 Y CB -0.444 37.955 38.460 -0.103 0.000 1.146 105 Y HN -0.101 nan 8.280 nan 0.000 0.524 106 A N 0.716 123.513 122.820 -0.037 0.000 1.892 106 A HA -0.302 4.040 4.320 0.038 0.000 0.218 106 A C 1.991 179.589 177.584 0.024 0.000 1.188 106 A CA 2.084 54.009 52.037 -0.186 0.000 0.631 106 A CB -0.523 17.965 19.000 -0.853 0.000 0.822 106 A HN 0.520 nan 8.150 nan 0.000 0.447 107 Q N -1.897 117.936 119.800 0.056 0.000 2.297 107 Q HA -0.126 4.237 4.340 0.038 0.000 0.204 107 Q C 1.761 177.805 176.000 0.073 0.000 0.962 107 Q CA 1.191 57.062 55.803 0.113 0.000 0.879 107 Q CB -0.109 28.659 28.738 0.050 0.000 0.947 107 Q HN 0.883 nan 8.270 nan 0.000 0.462 108 H N 0.128 119.251 119.070 0.089 0.000 2.436 108 H HA 0.043 4.621 4.556 0.036 0.000 0.294 108 H C 1.212 176.593 175.328 0.088 0.000 1.048 108 H CA 0.893 57.000 56.048 0.099 0.000 1.353 108 H CB 0.158 30.010 29.762 0.150 0.000 1.414 108 H HN 0.263 nan 8.280 nan 0.000 0.536 109 I N -3.317 117.384 120.570 0.218 0.000 3.619 109 I HA 0.513 4.706 4.170 0.038 0.000 0.284 109 I C 1.231 177.453 176.117 0.176 0.000 1.240 109 I CA -0.938 60.455 61.300 0.154 0.000 1.016 109 I CB 1.208 39.281 38.000 0.123 0.000 1.374 109 I HN -0.039 nan 8.210 nan 0.000 0.553 110 G N 0.984 109.891 108.800 0.179 0.000 3.702 110 G HA2 0.509 4.492 3.960 0.038 0.000 0.288 110 G HA3 0.509 4.492 3.960 0.038 0.000 0.288 110 G C 0.471 175.564 174.900 0.321 0.000 1.193 110 G CA -0.035 45.231 45.100 0.276 0.000 0.952 110 G HN 0.894 nan 8.290 nan 0.000 0.544 111 A N 0.960 123.913 122.820 0.222 0.000 2.573 111 A HA 0.222 4.564 4.320 0.038 0.000 0.250 111 A C 0.847 178.410 177.584 -0.034 0.000 1.049 111 A CA 0.153 52.259 52.037 0.116 0.000 0.767 111 A CB 0.035 19.073 19.000 0.063 0.000 0.965 111 A HN 0.540 nan 8.150 nan 0.000 0.514 112 R N 4.163 124.528 120.500 -0.226 0.000 2.491 112 R HA 0.181 4.543 4.340 0.038 0.000 0.283 112 R C -1.441 174.651 176.300 -0.347 0.000 1.072 112 R CA -1.248 54.475 56.100 -0.627 0.000 1.048 112 R CB 0.581 30.686 30.300 -0.325 0.000 0.983 112 R HN 0.601 nan 8.270 nan 0.000 0.450 113 P HA -0.145 nan 4.420 nan 0.000 0.231 113 P C -0.163 177.212 177.300 0.125 0.000 1.158 113 P CA 1.167 64.166 63.100 -0.167 0.000 0.763 113 P CB 0.239 31.700 31.700 -0.398 0.000 0.805 114 D N -1.907 118.505 120.400 0.021 0.000 2.402 114 D HA 0.042 4.705 4.640 0.038 0.000 0.216 114 D C 0.257 176.611 176.300 0.091 0.000 1.128 114 D CA -0.064 53.973 54.000 0.062 0.000 0.833 114 D CB -0.001 40.797 40.800 -0.003 0.000 0.971 114 D HN 0.189 nan 8.370 nan 0.000 0.503 115 Q N -0.127 119.756 119.800 0.138 0.000 2.306 115 Q HA 0.617 4.980 4.340 0.038 0.000 0.265 115 Q C 0.576 176.728 176.000 0.253 0.000 1.022 115 Q CA -0.722 55.164 55.803 0.139 0.000 0.853 115 Q CB 2.319 31.102 28.738 0.076 0.000 1.327 115 Q HN 0.037 nan 8.270 nan 0.000 0.449 116 A N 2.136 125.102 122.820 0.242 0.000 1.948 116 A HA -0.244 4.098 4.320 0.038 0.000 0.220 116 A C 1.388 179.224 177.584 0.420 0.000 1.177 116 A CA 2.333 54.605 52.037 0.392 0.000 0.636 116 A CB -0.544 18.684 19.000 0.380 0.000 0.815 116 A HN 0.900 nan 8.150 nan 0.000 0.449 117 D N -0.025 120.521 120.400 0.243 0.000 2.378 117 D HA 0.131 4.794 4.640 0.038 0.000 0.222 117 D C 1.331 177.695 176.300 0.106 0.000 0.980 117 D CA 1.047 55.153 54.000 0.177 0.000 0.907 117 D CB -0.377 40.485 40.800 0.104 0.000 0.899 117 D HN 0.388 nan 8.370 nan 0.000 0.527 118 A N -1.232 121.616 122.820 0.048 0.000 2.178 118 A HA 0.170 4.513 4.320 0.038 0.000 0.211 118 A C 0.002 177.262 177.584 -0.540 0.000 1.157 118 A CA 0.146 52.022 52.037 -0.269 0.000 0.780 118 A CB -0.228 18.606 19.000 -0.276 0.000 0.828 118 A HN 0.241 nan 8.150 nan 0.000 0.476 119 Y N -1.347 119.015 120.300 0.103 0.000 2.630 119 Y HA 0.753 5.318 4.550 0.026 0.000 0.337 119 Y C 0.413 176.468 175.900 0.258 0.000 1.051 119 Y CA -1.159 57.007 58.100 0.110 0.000 1.121 119 Y CB 1.159 39.626 38.460 0.012 0.000 1.299 119 Y HN -0.066 nan 8.280 nan 0.000 0.498 120 R N 0.925 121.622 120.500 0.327 0.000 2.808 120 R HA 0.466 4.828 4.340 0.038 0.000 0.272 120 R C -3.083 173.324 176.300 0.179 0.000 0.995 120 R CA -2.503 53.652 56.100 0.091 0.000 0.917 120 R CB 1.707 32.011 30.300 0.007 0.000 1.217 120 R HN 0.343 nan 8.270 nan 0.000 0.471 121 P HA 0.117 nan 4.420 nan 0.000 0.269 121 P C -0.281 177.070 177.300 0.085 0.000 1.209 121 P CA -0.198 62.995 63.100 0.155 0.000 0.776 121 P CB 0.890 32.636 31.700 0.077 0.000 0.876 122 R N 0.991 121.536 120.500 0.076 0.000 2.637 122 R HA 0.420 4.782 4.340 0.038 0.000 0.269 122 R C 0.161 176.489 176.300 0.046 0.000 1.089 122 R CA -0.136 55.991 56.100 0.045 0.000 1.177 122 R CB 0.379 30.693 30.300 0.023 0.000 1.091 122 R HN 0.594 nan 8.270 nan 0.000 0.540 123 T N -0.746 113.829 114.554 0.033 0.000 2.924 123 T HA 0.845 5.218 4.350 0.038 0.000 0.291 123 T C -0.878 173.833 174.700 0.020 0.000 1.045 123 T CA -0.688 61.430 62.100 0.030 0.000 1.015 123 T CB 1.991 70.875 68.868 0.027 0.000 1.103 123 T HN 0.712 nan 8.240 nan 0.000 0.496 124 A N 0.814 123.638 122.820 0.008 0.000 2.599 124 A HA 0.624 4.967 4.320 0.038 0.000 0.290 124 A C -1.053 176.538 177.584 0.010 0.000 1.101 124 A CA -0.887 51.159 52.037 0.016 0.000 0.674 124 A CB 0.877 19.878 19.000 0.002 0.000 1.277 124 A HN 1.086 nan 8.150 nan 0.000 0.419 125 H N 0.642 119.689 119.070 -0.038 0.000 2.683 125 H HA 0.202 4.780 4.556 0.037 0.000 0.339 125 H C 1.291 176.578 175.328 -0.069 0.000 1.081 125 H CA 1.214 57.237 56.048 -0.041 0.000 1.432 125 H CB 1.820 31.565 29.762 -0.030 0.000 1.462 125 H HN 0.487 nan 8.280 nan 0.000 0.557 126 V N 4.321 124.050 119.914 -0.308 0.000 2.568 126 V HA -0.264 3.879 4.120 0.038 0.000 0.253 126 V C 2.159 178.249 176.094 -0.007 0.000 1.072 126 V CA 2.493 64.683 62.300 -0.183 0.000 1.084 126 V CB -0.611 31.078 31.823 -0.224 0.000 0.676 126 V HN 0.888 nan 8.190 nan 0.000 0.469 127 S N 0.507 116.369 115.700 0.271 0.000 2.442 127 S HA -0.179 4.313 4.470 0.038 0.000 0.236 127 S C 2.023 176.667 174.600 0.074 0.000 1.007 127 S CA 1.473 59.785 58.200 0.187 0.000 0.965 127 S CB -0.823 62.494 63.200 0.195 0.000 0.773 127 S HN 0.934 nan 8.310 nan 0.000 0.504 128 S N 2.085 117.823 115.700 0.064 0.000 2.469 128 S HA 0.076 4.569 4.470 0.038 0.000 0.238 128 S C 1.648 176.239 174.600 -0.015 0.000 0.998 128 S CA 0.774 58.981 58.200 0.012 0.000 0.957 128 S CB -0.854 62.349 63.200 0.005 0.000 0.764 128 S HN 0.597 nan 8.310 nan 0.000 0.514 129 L N 0.822 122.021 121.223 -0.040 0.000 2.478 129 L HA 0.113 4.475 4.340 0.038 0.000 0.223 129 L C 0.277 177.144 176.870 -0.005 0.000 1.140 129 L CA 0.034 54.848 54.840 -0.044 0.000 0.842 129 L CB -0.917 41.078 42.059 -0.106 0.000 0.953 129 L HN 0.251 nan 8.230 nan 0.000 0.452 130 N N 1.334 120.035 118.700 0.002 0.000 2.714 130 N HA -0.145 4.618 4.740 0.038 0.000 0.252 130 N C -0.542 174.977 175.510 0.016 0.000 1.014 130 N CA 1.282 54.337 53.050 0.010 0.000 0.735 130 N CB -1.271 37.221 38.487 0.009 0.000 0.924 130 N HN 0.333 nan 8.380 nan 0.000 0.540 131 T N -0.193 114.372 114.554 0.018 0.000 3.097 131 T HA 0.343 4.716 4.350 0.038 0.000 0.332 131 T C -2.560 172.161 174.700 0.034 0.000 1.269 131 T CA -0.873 61.246 62.100 0.031 0.000 1.076 131 T CB 3.388 72.285 68.868 0.050 0.000 1.209 131 T HN -0.105 nan 8.240 nan 0.000 0.474 132 P HA 0.397 nan 4.420 nan 0.000 0.270 132 P C -0.592 176.749 177.300 0.069 0.000 1.223 132 P CA -0.203 62.921 63.100 0.040 0.000 0.785 132 P CB 0.706 32.425 31.700 0.031 0.000 0.923 133 S N 0.266 116.008 115.700 0.070 0.000 2.672 133 S HA 0.696 5.189 4.470 0.038 0.000 0.271 133 S C -1.562 173.102 174.600 0.106 0.000 1.171 133 S CA -0.722 57.539 58.200 0.103 0.000 0.817 133 S CB 1.009 64.245 63.200 0.060 0.000 1.150 133 S HN 0.228 nan 8.310 nan 0.000 0.478 134 L N 2.633 123.928 121.223 0.120 0.000 2.431 134 L HA 0.541 4.904 4.340 0.038 0.000 0.266 134 L C -1.132 175.758 176.870 0.033 0.000 0.978 134 L CA -0.553 54.351 54.840 0.107 0.000 0.822 134 L CB 2.106 44.299 42.059 0.224 0.000 1.310 134 L HN 0.963 nan 8.230 nan 0.000 0.409 135 N N 3.548 122.266 118.700 0.030 0.000 2.419 135 N HA 0.508 5.270 4.740 0.038 0.000 0.264 135 N C -0.552 174.962 175.510 0.007 0.000 1.031 135 N CA -0.358 52.696 53.050 0.006 0.000 0.951 135 N CB 1.937 40.429 38.487 0.008 0.000 1.101 135 N HN 0.364 nan 8.380 nan 0.000 0.488 136 V N -1.096 118.802 119.914 -0.026 0.000 3.141 136 V HA 0.673 4.815 4.120 0.038 0.000 0.312 136 V C -0.482 175.602 176.094 -0.016 0.000 1.157 136 V CA -1.124 61.166 62.300 -0.016 0.000 1.041 136 V CB 2.255 34.033 31.823 -0.075 0.000 1.071 136 V HN 0.482 nan 8.190 nan 0.000 0.441 137 M N 1.939 121.558 119.600 0.032 0.000 2.456 137 M HA 0.894 5.397 4.480 0.038 0.000 0.324 137 M C -0.233 176.111 176.300 0.074 0.000 1.124 137 M CA -0.431 54.883 55.300 0.024 0.000 0.959 137 M CB 1.627 34.250 32.600 0.039 0.000 1.692 137 M HN 1.219 nan 8.290 nan 0.000 0.444 138 A N 1.133 123.945 122.820 -0.012 0.000 2.498 138 A HA 1.010 5.353 4.320 0.038 0.000 0.298 138 A C -0.183 177.377 177.584 -0.039 0.000 1.075 138 A CA -0.022 52.020 52.037 0.010 0.000 0.714 138 A CB 1.886 20.843 19.000 -0.072 0.000 1.299 138 A HN 1.231 nan 8.150 nan 0.000 0.407 139 G N -0.301 108.510 108.800 0.019 0.000 2.406 139 G HA2 0.298 4.281 3.960 0.038 0.000 0.680 139 G HA3 0.298 4.281 3.960 0.038 0.000 0.680 139 G C 0.051 174.954 174.900 0.004 0.000 1.338 139 G CA 0.323 45.416 45.100 -0.011 0.000 0.941 139 G HN 1.132 nan 8.290 nan 0.000 0.633 140 Q N 0.016 119.813 119.800 -0.005 0.000 2.170 140 Q HA 0.066 4.428 4.340 0.038 0.000 0.203 140 Q C 2.408 178.376 176.000 -0.054 0.000 0.976 140 Q CA 3.154 58.947 55.803 -0.017 0.000 0.858 140 Q CB -0.552 28.180 28.738 -0.009 0.000 0.907 140 Q HN 1.322 nan 8.270 nan 0.000 0.433 141 G N -1.073 107.694 108.800 -0.056 0.000 3.141 141 G HA2 0.256 4.238 3.960 0.038 0.000 0.218 141 G HA3 0.256 4.238 3.960 0.038 0.000 0.218 141 G C 1.127 175.965 174.900 -0.103 0.000 1.170 141 G CA 0.428 45.485 45.100 -0.073 0.000 0.769 141 G HN 0.428 nan 8.290 nan 0.000 0.546 142 A N 0.961 123.707 122.820 -0.123 0.000 1.835 142 A HA -0.004 4.338 4.320 0.038 0.000 0.215 142 A C 2.259 179.675 177.584 -0.279 0.000 1.199 142 A CA 1.185 53.129 52.037 -0.154 0.000 0.615 142 A CB -0.716 18.241 19.000 -0.072 0.000 0.838 142 A HN 0.332 nan 8.150 nan 0.000 0.444 143 L N -0.094 120.817 121.223 -0.520 0.000 2.021 143 L HA -0.276 4.086 4.340 0.038 0.000 0.215 143 L C 2.864 179.585 176.870 -0.248 0.000 1.074 143 L CA 2.036 56.560 54.840 -0.526 0.000 0.760 143 L CB -0.342 41.397 42.059 -0.535 0.000 0.889 143 L HN 0.467 nan 8.230 nan 0.000 0.433 144 S N -0.295 115.296 115.700 -0.182 0.000 2.354 144 S HA -0.234 4.259 4.470 0.038 0.000 0.219 144 S C 2.101 176.647 174.600 -0.090 0.000 1.035 144 S CA 1.213 59.346 58.200 -0.112 0.000 1.037 144 S CB -0.644 62.504 63.200 -0.087 0.000 0.956 144 S HN 0.614 nan 8.310 nan 0.000 0.428 145 A N 1.885 124.654 122.820 -0.086 0.000 1.929 145 A HA -0.149 4.193 4.320 0.038 0.000 0.221 145 A C 1.249 178.802 177.584 -0.051 0.000 1.211 145 A CA 1.364 53.364 52.037 -0.061 0.000 0.657 145 A CB -1.151 17.814 19.000 -0.059 0.000 0.827 145 A HN 0.432 nan 8.150 nan 0.000 0.462 155 V N -0.425 119.486 119.914 -0.005 0.000 2.914 155 V HA 0.915 5.058 4.120 0.038 0.000 0.314 155 V C -0.036 176.075 176.094 0.029 0.000 1.084 155 V CA -0.493 61.812 62.300 0.008 0.000 0.963 155 V CB 1.831 33.658 31.823 0.006 0.000 1.025 155 V HN 1.178 nan 8.190 nan 0.000 0.432 156 T N 3.181 117.757 114.554 0.036 0.000 2.744 156 T HA 0.630 5.003 4.350 0.038 0.000 0.291 156 T C 0.231 174.983 174.700 0.087 0.000 0.957 156 T CA 0.086 62.223 62.100 0.061 0.000 1.002 156 T CB 0.854 69.750 68.868 0.047 0.000 0.919 156 T HN 1.212 nan 8.240 nan 0.000 0.468 157 T N 0.737 115.358 114.554 0.113 0.000 2.940 157 T HA 0.673 5.045 4.350 0.038 0.000 0.288 157 T C -0.662 174.122 174.700 0.139 0.000 1.033 157 T CA -1.020 61.142 62.100 0.103 0.000 1.033 157 T CB 2.151 71.064 68.868 0.075 0.000 1.079 157 T HN 0.593 nan 8.240 nan 0.000 0.496 158 E N 1.485 121.718 120.200 0.056 0.000 2.238 158 E HA 0.633 5.006 4.350 0.038 0.000 0.267 158 E C -1.381 175.145 176.600 -0.124 0.000 0.887 158 E CA -0.929 55.404 56.400 -0.113 0.000 0.769 158 E CB 1.681 31.355 29.700 -0.043 0.000 1.187 158 E HN 0.733 nan 8.360 nan 0.000 0.416 159 M N 2.255 121.740 119.600 -0.191 0.000 2.575 159 M HA 0.396 4.898 4.480 0.038 0.000 0.284 159 M C -0.708 175.562 176.300 -0.051 0.000 1.253 159 M CA -0.817 54.455 55.300 -0.046 0.000 0.861 159 M CB 2.589 35.274 32.600 0.140 0.000 1.733 159 M HN 0.371 nan 8.290 nan 0.000 0.462 160 R N 1.370 121.881 120.500 0.017 0.000 2.202 160 R HA 0.273 4.636 4.340 0.038 0.000 0.334 160 R C 0.570 176.955 176.300 0.141 0.000 1.036 160 R CA -0.403 55.714 56.100 0.028 0.000 0.878 160 R CB 0.776 31.083 30.300 0.011 0.000 1.067 160 R HN 0.773 nan 8.270 nan 0.000 0.457 161 L N 5.258 126.538 121.223 0.094 0.000 2.081 161 L HA -0.046 4.316 4.340 0.038 0.000 0.212 161 L C 1.911 178.893 176.870 0.187 0.000 1.080 161 L CA 2.560 57.475 54.840 0.125 0.000 0.754 161 L CB -0.709 41.350 42.059 -0.001 0.000 0.893 161 L HN 0.941 nan 8.230 nan 0.000 0.433 162 G N -1.338 107.526 108.800 0.107 0.000 2.462 162 G HA2 -0.279 3.704 3.960 0.038 0.000 0.220 162 G HA3 -0.279 3.704 3.960 0.038 0.000 0.220 162 G C 1.251 176.212 174.900 0.101 0.000 1.121 162 G CA 0.866 46.019 45.100 0.088 0.000 0.758 162 G HN 0.439 nan 8.290 nan 0.000 0.559 163 D N 0.054 120.515 120.400 0.102 0.000 2.219 163 D HA -0.034 4.628 4.640 0.038 0.000 0.205 163 D C 1.981 178.283 176.300 0.003 0.000 0.970 163 D CA 0.471 54.485 54.000 0.022 0.000 0.851 163 D CB -0.200 40.569 40.800 -0.052 0.000 0.943 163 D HN 0.382 nan 8.370 nan 0.000 0.488 164 F N 0.606 120.563 119.950 0.012 0.000 2.149 164 F HA 0.033 4.583 4.527 0.038 0.000 0.294 164 F C 2.395 178.208 175.800 0.022 0.000 1.095 164 F CA 0.479 58.492 58.000 0.021 0.000 1.276 164 F CB -0.528 38.484 39.000 0.021 0.000 1.023 164 F HN -0.124 nan 8.300 nan 0.000 0.480 165 L N -0.199 121.164 121.223 0.233 0.000 2.042 165 L HA -0.250 4.112 4.340 0.038 0.000 0.210 165 L C 1.897 178.818 176.870 0.086 0.000 1.076 165 L CA 1.343 56.259 54.840 0.127 0.000 0.749 165 L CB -0.818 41.293 42.059 0.086 0.000 0.893 165 L HN 0.107 nan 8.230 nan 0.000 0.432 166 D N -0.046 120.396 120.400 0.070 0.000 2.311 166 D HA -0.164 4.499 4.640 0.038 0.000 0.212 166 D C 1.529 177.851 176.300 0.036 0.000 0.972 166 D CA 1.091 55.117 54.000 0.043 0.000 0.887 166 D CB -0.053 40.765 40.800 0.030 0.000 0.915 166 D HN 0.530 nan 8.370 nan 0.000 0.497 167 Q N -0.774 119.053 119.800 0.044 0.000 2.186 167 Q HA 0.364 4.726 4.340 0.038 0.000 0.241 167 Q C 0.735 176.766 176.000 0.052 0.000 0.849 167 Q CA 0.033 55.856 55.803 0.032 0.000 1.053 167 Q CB 1.167 29.909 28.738 0.006 0.000 1.146 167 Q HN 0.172 nan 8.270 nan 0.000 0.475 168 G N 0.534 109.372 108.800 0.064 0.000 2.143 168 G HA2 -0.245 3.737 3.960 0.038 0.000 0.249 168 G HA3 -0.245 3.737 3.960 0.038 0.000 0.249 168 G C 0.373 175.334 174.900 0.101 0.000 0.981 168 G CA -0.235 44.907 45.100 0.071 0.000 0.665 168 G HN 0.524 nan 8.290 nan 0.000 0.528 169 G N -0.352 108.530 108.800 0.136 0.000 2.467 169 G HA2 0.546 4.528 3.960 0.038 0.000 0.257 169 G HA3 0.546 4.528 3.960 0.038 0.000 0.257 169 G C -0.051 174.929 174.900 0.133 0.000 1.227 169 G CA -0.154 45.058 45.100 0.186 0.000 0.835 169 G HN 0.438 nan 8.290 nan 0.000 0.556 170 K N 0.116 120.599 120.400 0.138 0.000 2.328 170 K HA 0.547 4.890 4.320 0.038 0.000 0.246 170 K C -1.037 175.538 176.600 -0.042 0.000 0.955 170 K CA -0.794 55.510 56.287 0.029 0.000 0.817 170 K CB 2.892 35.414 32.500 0.038 0.000 1.208 170 K HN 0.251 nan 8.250 nan 0.000 0.432 171 V N 2.925 122.707 119.914 -0.220 0.000 2.435 171 V HA 0.406 4.548 4.120 0.038 0.000 0.290 171 V C -1.235 174.659 176.094 -0.333 0.000 1.030 171 V CA -0.704 61.488 62.300 -0.181 0.000 0.881 171 V CB 0.469 32.215 31.823 -0.127 0.000 0.983 171 V HN 0.588 nan 8.190 nan 0.000 0.445 172 Y N 1.034 121.384 120.300 0.083 0.000 2.512 172 Y HA 0.494 5.067 4.550 0.037 0.000 0.348 172 Y C 0.579 176.529 175.900 0.083 0.000 0.990 172 Y CA -0.818 57.365 58.100 0.137 0.000 1.033 172 Y CB 2.045 40.567 38.460 0.104 0.000 1.259 172 Y HN 0.497 nan 8.280 nan 0.000 0.461 173 S N 1.596 117.451 115.700 0.259 0.000 2.549 173 S HA 0.041 4.534 4.470 0.038 0.000 0.279 173 S C -0.604 174.082 174.600 0.144 0.000 1.321 173 S CA -0.436 57.874 58.200 0.183 0.000 1.054 173 S CB 0.152 63.473 63.200 0.202 0.000 0.899 173 S HN 0.540 nan 8.310 nan 0.000 0.497 174 D N 1.833 122.282 120.400 0.081 0.000 2.347 174 D HA 0.176 4.838 4.640 0.038 0.000 0.235 174 D C 1.017 177.338 176.300 0.036 0.000 1.149 174 D CA -0.243 53.782 54.000 0.042 0.000 0.850 174 D CB 0.909 41.717 40.800 0.012 0.000 1.061 174 D HN 0.556 nan 8.370 nan 0.000 0.487 175 T N -0.113 114.460 114.554 0.031 0.000 3.105 175 T HA 0.159 4.532 4.350 0.038 0.000 0.253 175 T C 0.888 175.595 174.700 0.011 0.000 1.047 175 T CA -0.407 61.711 62.100 0.029 0.000 0.944 175 T CB -0.041 68.849 68.868 0.036 0.000 1.016 175 T HN 0.127 nan 8.240 nan 0.000 0.544 182 G N -0.811 107.976 108.800 -0.022 0.000 3.224 182 G HA2 0.425 4.407 3.960 0.038 0.000 0.161 182 G HA3 0.425 4.407 3.960 0.038 0.000 0.161 182 G C -0.413 174.479 174.900 -0.014 0.000 1.872 182 G CA 0.971 46.062 45.100 -0.015 0.000 1.012 182 G HN 0.714 nan 8.290 nan 0.000 0.504 183 D N -2.062 118.330 120.400 -0.013 0.000 2.277 183 D HA 0.447 5.110 4.640 0.038 0.000 0.250 183 D C 0.382 176.673 176.300 -0.015 0.000 1.032 183 D CA 0.392 54.387 54.000 -0.007 0.000 0.947 183 D CB 1.289 42.087 40.800 -0.003 0.000 1.159 183 D HN 0.255 nan 8.370 nan 0.000 0.460 184 S N -0.915 114.780 115.700 -0.008 0.000 3.482 184 S HA -0.128 4.364 4.470 0.038 0.000 0.294 184 S C -0.469 174.106 174.600 -0.041 0.000 1.244 184 S CA 0.562 58.753 58.200 -0.014 0.000 0.911 184 S CB -1.546 61.645 63.200 -0.015 0.000 1.070 184 S HN 0.520 nan 8.310 nan 0.000 0.614 185 V N 1.763 121.639 119.914 -0.063 0.000 2.817 185 V HA 0.644 4.786 4.120 0.038 0.000 0.303 185 V C -1.574 174.423 176.094 -0.163 0.000 1.151 185 V CA -0.410 61.829 62.300 -0.101 0.000 0.929 185 V CB 1.986 33.765 31.823 -0.074 0.000 1.030 185 V HN 0.373 nan 8.190 nan 0.000 0.427 186 E N 5.902 125.939 120.200 -0.272 0.000 2.266 186 E HA 0.752 5.125 4.350 0.038 0.000 0.268 186 E C -0.708 175.745 176.600 -0.245 0.000 0.879 186 E CA -0.873 55.298 56.400 -0.381 0.000 0.762 186 E CB 2.372 31.446 29.700 -1.043 0.000 1.199 186 E HN 0.910 nan 8.360 nan 0.000 0.422 187 A N 4.234 126.965 122.820 -0.149 0.000 2.320 187 A HA 0.612 4.955 4.320 0.038 0.000 0.287 187 A C -0.341 177.204 177.584 -0.065 0.000 1.181 187 A CA -0.559 51.430 52.037 -0.080 0.000 0.831 187 A CB 0.202 19.180 19.000 -0.038 0.000 1.102 187 A HN 0.596 nan 8.150 nan 0.000 0.513 188 L N 2.533 123.723 121.223 -0.056 0.000 2.333 188 L HA 0.597 4.959 4.340 0.038 0.000 0.263 188 L C -0.821 176.041 176.870 -0.014 0.000 1.014 188 L CA -0.888 53.936 54.840 -0.028 0.000 0.820 188 L CB 1.915 43.933 42.059 -0.069 0.000 1.352 188 L HN 0.441 nan 8.230 nan 0.000 0.421 189 I N 2.234 122.829 120.570 0.041 0.000 2.436 189 I HA 0.455 4.647 4.170 0.038 0.000 0.289 189 I C -0.566 175.600 176.117 0.082 0.000 1.010 189 I CA -0.520 60.809 61.300 0.049 0.000 1.098 189 I CB 2.019 40.058 38.000 0.064 0.000 1.266 189 I HN 0.167 nan 8.210 nan 0.000 0.434 190 V N 5.031 124.928 119.914 -0.029 0.000 2.487 190 V HA 0.399 4.542 4.120 0.038 0.000 0.298 190 V C 0.442 176.581 176.094 0.076 0.000 1.028 190 V CA -0.728 61.521 62.300 -0.086 0.000 0.860 190 V CB 2.017 33.482 31.823 -0.597 0.000 0.991 190 V HN 0.873 nan 8.190 nan 0.000 0.427 191 T N 2.469 117.142 114.554 0.198 0.000 2.868 191 T HA 0.663 5.036 4.350 0.038 0.000 0.292 191 T C -0.631 174.250 174.700 0.301 0.000 1.028 191 T CA -0.467 61.767 62.100 0.222 0.000 1.059 191 T CB 1.498 70.497 68.868 0.218 0.000 0.991 191 T HN 0.499 nan 8.240 nan 0.000 0.531 192 L N 2.689 124.051 121.223 0.232 0.000 2.573 192 L HA 0.458 4.821 4.340 0.038 0.000 0.260 192 L C -2.805 174.120 176.870 0.092 0.000 0.997 192 L CA -1.897 53.052 54.840 0.183 0.000 0.890 192 L CB 1.311 43.468 42.059 0.164 0.000 1.179 192 L HN 0.475 nan 8.230 nan 0.000 0.439 193 P HA -0.091 nan 4.420 nan 0.000 0.265 193 P C -0.543 176.771 177.300 0.023 0.000 1.167 193 P CA 0.271 63.399 63.100 0.047 0.000 0.760 193 P CB 0.356 32.081 31.700 0.041 0.000 0.783 194 K N 2.453 122.864 120.400 0.017 0.000 2.550 194 K HA 0.002 4.345 4.320 0.038 0.000 0.280 194 K C 1.597 178.193 176.600 -0.007 0.000 0.987 194 K CA 1.746 58.035 56.287 0.004 0.000 1.048 194 K CB -0.710 31.792 32.500 0.003 0.000 0.879 194 K HN 0.847 nan 8.250 nan 0.000 0.491 195 G N 2.957 111.746 108.800 -0.017 0.000 2.184 195 G HA2 -0.246 3.737 3.960 0.038 0.000 0.264 195 G HA3 -0.246 3.737 3.960 0.038 0.000 0.264 195 G C 0.062 174.937 174.900 -0.040 0.000 0.975 195 G CA 0.170 45.253 45.100 -0.029 0.000 0.642 195 G HN 0.484 nan 8.290 nan 0.000 0.536 196 R N 0.485 120.965 120.500 -0.035 0.000 2.598 196 R HA 0.755 5.117 4.340 0.038 0.000 0.279 196 R C 0.578 176.839 176.300 -0.065 0.000 0.984 196 R CA -0.246 55.825 56.100 -0.050 0.000 0.999 196 R CB 1.334 31.613 30.300 -0.035 0.000 1.114 196 R HN 0.724 nan 8.270 nan 0.000 0.493 197 K N -1.313 119.038 120.400 -0.082 0.000 2.495 197 K HA 0.699 5.042 4.320 0.038 0.000 0.268 197 K C -0.853 175.708 176.600 -0.065 0.000 1.008 197 K CA -1.034 55.215 56.287 -0.064 0.000 0.882 197 K CB 1.904 34.383 32.500 -0.035 0.000 1.443 197 K HN 0.302 nan 8.250 nan 0.000 0.447 198 V N -2.722 117.158 119.914 -0.056 0.000 2.841 198 V HA 0.622 4.765 4.120 0.038 0.000 0.310 198 V C -2.858 173.219 176.094 -0.028 0.000 1.090 198 V CA -2.383 59.846 62.300 -0.118 0.000 0.930 198 V CB 1.618 33.136 31.823 -0.508 0.000 1.014 198 V HN 0.801 nan 8.190 nan 0.000 0.425 199 P HA 0.413 nan 4.420 nan 0.000 0.274 199 P C -0.533 176.636 177.300 -0.219 0.000 1.231 199 P CA 0.032 62.901 63.100 -0.385 0.000 0.790 199 P CB 1.692 33.169 31.700 -0.373 0.000 0.951 200 V N -0.820 118.963 119.914 -0.219 0.000 3.078 200 V HA 0.658 4.801 4.120 0.038 0.000 0.311 200 V C -1.063 174.974 176.094 -0.095 0.000 1.138 200 V CA -0.969 61.267 62.300 -0.106 0.000 1.007 200 V CB 2.410 34.207 31.823 -0.044 0.000 1.045 200 V HN 0.396 nan 8.190 nan 0.000 0.432 201 N N 2.374 121.046 118.700 -0.048 0.000 2.399 201 N HA 0.573 5.336 4.740 0.038 0.000 0.280 201 N C -0.866 174.649 175.510 0.008 0.000 1.008 201 N CA -0.300 52.734 53.050 -0.027 0.000 0.894 201 N CB 2.349 40.827 38.487 -0.016 0.000 1.273 201 N HN 0.783 nan 8.380 nan 0.000 0.486 202 I N 2.906 123.479 120.570 0.006 0.000 2.396 202 I HA 0.069 4.261 4.170 0.038 0.000 0.289 202 I C 1.523 177.656 176.117 0.027 0.000 1.056 202 I CA -0.194 61.119 61.300 0.021 0.000 1.365 202 I CB 0.944 38.950 38.000 0.010 0.000 1.407 202 I HN 0.384 nan 8.210 nan 0.000 0.509 203 L N 4.425 125.674 121.223 0.043 0.000 2.375 203 L HA 0.050 4.413 4.340 0.038 0.000 0.215 203 L C 0.300 177.183 176.870 0.020 0.000 1.108 203 L CA 0.341 55.205 54.840 0.040 0.000 0.830 203 L CB -0.486 41.611 42.059 0.062 0.000 0.959 203 L HN 0.682 nan 8.230 nan 0.000 0.457 204 D N 0.000 120.410 120.400 0.016 0.000 6.856 204 D HA 0.000 4.663 4.640 0.038 0.000 0.175 204 D CA 0.000 54.004 54.000 0.006 0.000 0.868 204 D CB 0.000 40.801 40.800 0.002 0.000 0.688 204 D HN 0.000 nan 8.370 nan 0.000 0.683