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 1fa5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLLHTMLRV GDLQRSIDFY TKVLGMKLLR TSENPEYKYS LAFVGYGPET DATA SEQUENCE EEAVIELTYN WGVDKYELGT AYGHIALSVD NAAEACEKIR QNGGNVTREA DATA SEQUENCE GPVKGGTTVI AFVEDPDGYK IELIEEXXXX XXXGN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 R N 1.137 121.629 120.500 -0.012 0.000 2.710 2 R HA 0.751 5.092 4.340 0.001 0.000 0.270 2 R C -1.967 174.322 176.300 -0.018 0.000 1.021 2 R CA -1.073 55.021 56.100 -0.009 0.000 0.889 2 R CB 1.833 32.132 30.300 -0.002 0.000 1.243 2 R HN 0.747 nan 8.270 nan 0.000 0.464 3 L N 3.262 124.476 121.223 -0.014 0.000 2.315 3 L HA 0.215 4.556 4.340 0.001 0.000 0.283 3 L C 0.335 177.195 176.870 -0.016 0.000 1.089 3 L CA -0.386 54.439 54.840 -0.025 0.000 0.833 3 L CB 0.637 42.688 42.059 -0.012 0.000 1.170 3 L HN 0.732 nan 8.230 nan 0.000 0.442 4 L N 5.001 126.194 121.223 -0.051 0.000 2.121 4 L HA 0.150 4.490 4.340 0.001 0.000 0.200 4 L C 0.612 177.538 176.870 0.092 0.000 1.077 4 L CA 0.233 55.072 54.840 -0.001 0.000 0.766 4 L CB -0.250 41.791 42.059 -0.031 0.000 0.931 4 L HN 0.704 nan 8.230 nan 0.000 0.452 5 H N -3.159 115.936 119.070 0.042 0.000 2.967 5 H HA 0.354 4.911 4.556 0.001 0.000 0.318 5 H C -1.485 173.838 175.328 -0.008 0.000 1.375 5 H CA -0.849 55.221 56.048 0.037 0.000 1.132 5 H CB 1.320 31.146 29.762 0.107 0.000 1.848 5 H HN -0.266 nan 8.280 nan 0.000 0.524 6 T N 2.644 117.277 114.554 0.132 0.000 2.792 6 T HA 0.290 4.641 4.350 0.001 0.000 0.280 6 T C 0.015 174.703 174.700 -0.020 0.000 0.990 6 T CA -0.742 61.368 62.100 0.016 0.000 0.960 6 T CB 1.156 70.014 68.868 -0.016 0.000 0.939 6 T HN 0.439 nan 8.240 nan 0.000 0.439 7 M N 4.908 124.473 119.600 -0.059 0.000 2.238 7 M HA 0.539 5.019 4.480 0.001 0.000 0.350 7 M C -1.795 174.314 176.300 -0.319 0.000 1.138 7 M CA -0.827 54.367 55.300 -0.177 0.000 1.040 7 M CB 0.387 32.917 32.600 -0.117 0.000 1.639 7 M HN 0.581 nan 8.290 nan 0.000 0.451 8 L N 4.988 125.976 121.223 -0.391 0.000 2.386 8 L HA 0.563 4.903 4.340 0.001 0.000 0.271 8 L C -0.216 176.484 176.870 -0.282 0.000 0.993 8 L CA -0.840 53.710 54.840 -0.483 0.000 0.819 8 L CB 2.291 43.863 42.059 -0.811 0.000 1.294 8 L HN 0.688 nan 8.230 nan 0.000 0.414 9 R N 1.903 122.258 120.500 -0.242 0.000 2.308 9 R HA 0.558 4.899 4.340 0.001 0.000 0.305 9 R C -0.548 175.724 176.300 -0.046 0.000 1.053 9 R CA -0.481 55.429 56.100 -0.316 0.000 0.957 9 R CB 1.706 31.453 30.300 -0.923 0.000 1.022 9 R HN 0.495 nan 8.270 nan 0.000 0.461 10 V N -0.708 119.297 119.914 0.151 0.000 2.960 10 V HA 0.631 4.752 4.120 0.001 0.000 0.315 10 V C 0.760 177.138 176.094 0.474 0.000 1.087 10 V CA -0.583 61.904 62.300 0.311 0.000 0.982 10 V CB 1.841 33.818 31.823 0.256 0.000 1.039 10 V HN 0.822 nan 8.190 nan 0.000 0.437 11 G N 0.579 109.604 108.800 0.376 0.000 2.623 11 G HA2 0.140 4.100 3.960 0.001 0.000 0.214 11 G HA3 0.140 4.100 3.960 0.001 0.000 0.214 11 G C 0.192 175.275 174.900 0.304 0.000 1.138 11 G CA 0.972 46.287 45.100 0.357 0.000 0.794 11 G HN 0.914 nan 8.290 nan 0.000 0.535 12 D N -0.680 119.807 120.400 0.146 0.000 2.470 12 D HA 0.116 4.756 4.640 0.001 0.000 0.233 12 D C 0.919 177.164 176.300 -0.092 0.000 1.372 12 D CA -0.705 53.227 54.000 -0.114 0.000 0.994 12 D CB 1.266 42.033 40.800 -0.054 0.000 1.377 12 D HN -0.131 nan 8.370 nan 0.000 0.586 13 L N 3.950 125.027 121.223 -0.244 0.000 1.971 13 L HA -0.174 4.166 4.340 0.001 0.000 0.215 13 L C 2.244 179.110 176.870 -0.007 0.000 1.072 13 L CA 2.244 57.053 54.840 -0.052 0.000 0.758 13 L CB -0.571 41.484 42.059 -0.006 0.000 0.889 13 L HN 0.535 nan 8.230 nan 0.000 0.433 14 Q N -0.417 119.352 119.800 -0.051 0.000 2.084 14 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 14 Q C 2.453 178.473 176.000 0.034 0.000 0.978 14 Q CA 2.054 57.854 55.803 -0.004 0.000 0.844 14 Q CB -0.353 28.369 28.738 -0.027 0.000 0.898 14 Q HN 0.474 nan 8.270 nan 0.000 0.426 15 R N -0.767 119.746 120.500 0.021 0.000 2.105 15 R HA -0.125 4.216 4.340 0.001 0.000 0.239 15 R C 2.011 178.384 176.300 0.121 0.000 1.135 15 R CA 1.800 57.933 56.100 0.054 0.000 0.967 15 R CB -0.240 30.076 30.300 0.026 0.000 0.861 15 R HN 0.256 nan 8.270 nan 0.000 0.442 16 S N 0.793 116.580 115.700 0.144 0.000 2.371 16 S HA -0.056 4.415 4.470 0.001 0.000 0.224 16 S C 1.953 176.766 174.600 0.354 0.000 1.029 16 S CA 1.238 59.602 58.200 0.273 0.000 0.978 16 S CB -0.179 63.191 63.200 0.283 0.000 0.833 16 S HN 0.300 nan 8.310 nan 0.000 0.466 17 I N 2.174 122.871 120.570 0.213 0.000 2.163 17 I HA -0.238 3.932 4.170 0.001 0.000 0.243 17 I C 2.084 178.301 176.117 0.166 0.000 1.085 17 I CA 1.337 62.742 61.300 0.174 0.000 1.347 17 I CB -0.657 37.400 38.000 0.095 0.000 1.044 17 I HN 0.177 nan 8.210 nan 0.000 0.408 18 D N 0.718 121.198 120.400 0.134 0.000 2.116 18 D HA -0.234 4.407 4.640 0.001 0.000 0.193 18 D C 1.914 178.280 176.300 0.110 0.000 0.998 18 D CA 1.420 55.481 54.000 0.102 0.000 0.836 18 D CB -0.454 40.399 40.800 0.089 0.000 0.951 18 D HN 0.273 nan 8.370 nan 0.000 0.449 19 F N 0.324 120.274 119.950 0.001 0.000 2.051 19 F HA -0.249 4.278 4.527 0.001 0.000 0.296 19 F C 2.212 177.921 175.800 -0.151 0.000 1.122 19 F CA 1.441 59.382 58.000 -0.100 0.000 1.201 19 F CB -0.598 38.296 39.000 -0.177 0.000 0.978 19 F HN -0.051 nan 8.300 nan 0.000 0.472 20 Y N 0.565 120.925 120.300 0.100 0.000 2.207 20 Y HA -0.262 4.288 4.550 0.001 0.000 0.287 20 Y C 2.836 178.662 175.900 -0.123 0.000 1.156 20 Y CA 2.055 60.133 58.100 -0.037 0.000 1.182 20 Y CB -1.172 37.296 38.460 0.014 0.000 0.979 20 Y HN 0.252 nan 8.280 nan 0.000 0.521 21 T N -2.066 112.519 114.554 0.051 0.000 2.755 21 T HA -0.076 4.275 4.350 0.001 0.000 0.251 21 T C 1.720 176.399 174.700 -0.034 0.000 1.044 21 T CA 1.071 63.174 62.100 0.005 0.000 1.154 21 T CB -0.385 68.500 68.868 0.028 0.000 0.866 21 T HN 0.167 nan 8.240 nan 0.000 0.416 22 K N 0.868 121.244 120.400 -0.041 0.000 2.057 22 K HA 0.026 4.347 4.320 0.001 0.000 0.207 22 K C 2.408 178.940 176.600 -0.113 0.000 1.049 22 K CA 1.252 57.507 56.287 -0.054 0.000 0.931 22 K CB -0.417 32.067 32.500 -0.026 0.000 0.714 22 K HN 0.235 nan 8.250 nan 0.000 0.440 23 V N 1.240 121.010 119.914 -0.240 0.000 2.426 23 V HA -0.083 4.037 4.120 0.001 0.000 0.242 23 V C 1.952 177.846 176.094 -0.333 0.000 1.036 23 V CA 1.152 63.236 62.300 -0.359 0.000 1.044 23 V CB -0.234 31.185 31.823 -0.673 0.000 0.688 23 V HN 0.206 nan 8.190 nan 0.000 0.462 24 L N 0.494 121.496 121.223 -0.368 0.000 2.558 24 L HA 0.351 4.691 4.340 0.001 0.000 0.225 24 L C 1.728 178.648 176.870 0.083 0.000 1.128 24 L CA 0.894 55.642 54.840 -0.153 0.000 0.868 24 L CB -0.287 41.683 42.059 -0.148 0.000 1.006 24 L HN 0.576 nan 8.230 nan 0.000 0.454 25 G N -0.108 108.719 108.800 0.046 0.000 2.157 25 G HA2 -0.273 3.687 3.960 0.001 0.000 0.248 25 G HA3 -0.273 3.687 3.960 0.001 0.000 0.248 25 G C 0.316 175.329 174.900 0.188 0.000 0.979 25 G CA 0.058 45.251 45.100 0.154 0.000 0.650 25 G HN 0.210 nan 8.290 nan 0.000 0.529 26 M N -0.465 119.117 119.600 -0.031 0.000 2.159 26 M HA 0.517 4.998 4.480 0.001 0.000 0.293 26 M C 0.692 176.958 176.300 -0.058 0.000 1.186 26 M CA 0.147 55.310 55.300 -0.228 0.000 1.073 26 M CB 0.717 33.082 32.600 -0.391 0.000 1.419 26 M HN 0.062 nan 8.290 nan 0.000 0.490 27 K N 0.941 121.305 120.400 -0.060 0.000 2.259 27 K HA 0.523 4.844 4.320 0.001 0.000 0.249 27 K C -1.385 175.212 176.600 -0.005 0.000 0.942 27 K CA -0.958 55.325 56.287 -0.006 0.000 0.816 27 K CB 2.020 34.530 32.500 0.016 0.000 1.155 27 K HN 0.361 nan 8.250 nan 0.000 0.428 28 L N 3.892 125.126 121.223 0.017 0.000 2.315 28 L HA 0.150 4.491 4.340 0.001 0.000 0.283 28 L C 0.237 177.129 176.870 0.037 0.000 1.089 28 L CA 0.366 55.225 54.840 0.032 0.000 0.833 28 L CB 0.078 42.160 42.059 0.039 0.000 1.170 28 L HN 0.721 nan 8.230 nan 0.000 0.442 29 L N 4.922 126.177 121.223 0.052 0.000 2.127 29 L HA 0.226 4.567 4.340 0.001 0.000 0.203 29 L C 0.843 177.737 176.870 0.038 0.000 1.080 29 L CA 0.419 55.284 54.840 0.042 0.000 0.768 29 L CB -0.395 41.688 42.059 0.041 0.000 0.924 29 L HN 0.767 nan 8.230 nan 0.000 0.444 30 R N -1.910 118.641 120.500 0.084 0.000 2.765 30 R HA 0.557 4.897 4.340 0.001 0.000 0.277 30 R C -1.514 174.882 176.300 0.161 0.000 1.028 30 R CA -0.716 55.430 56.100 0.077 0.000 0.860 30 R CB 1.201 31.501 30.300 0.000 0.000 1.270 30 R HN -0.284 nan 8.270 nan 0.000 0.484 31 T N 0.470 115.103 114.554 0.131 0.000 2.883 31 T HA 0.740 5.090 4.350 0.001 0.000 0.296 31 T C -1.218 173.566 174.700 0.141 0.000 1.117 31 T CA -0.427 61.767 62.100 0.155 0.000 1.006 31 T CB 1.752 70.688 68.868 0.112 0.000 1.191 31 T HN 0.865 nan 8.240 nan 0.000 0.508 32 S N 0.416 116.211 115.700 0.159 0.000 2.587 32 S HA 0.665 5.136 4.470 0.001 0.000 0.269 32 S C -2.091 172.589 174.600 0.132 0.000 1.154 32 S CA -1.001 57.278 58.200 0.131 0.000 0.824 32 S CB 2.080 65.358 63.200 0.130 0.000 1.118 32 S HN 0.621 nan 8.310 nan 0.000 0.462 33 E N 0.561 120.811 120.200 0.085 0.000 2.288 33 E HA 0.421 4.772 4.350 0.001 0.000 0.268 33 E C -1.373 175.155 176.600 -0.120 0.000 0.885 33 E CA -0.697 55.743 56.400 0.067 0.000 0.767 33 E CB 2.293 32.114 29.700 0.202 0.000 1.220 33 E HN 0.714 nan 8.360 nan 0.000 0.427 34 N N 2.539 121.002 118.700 -0.396 0.000 2.664 34 N HA 0.228 4.969 4.740 0.001 0.000 0.257 34 N C -2.186 172.993 175.510 -0.552 0.000 1.108 34 N CA -1.679 51.041 53.050 -0.549 0.000 0.822 34 N CB 1.179 39.031 38.487 -1.058 0.000 1.199 34 N HN 0.069 nan 8.380 nan 0.000 0.529 35 P HA -0.191 nan 4.420 nan 0.000 0.215 35 P C 0.936 178.091 177.300 -0.242 0.000 1.153 35 P CA 1.033 64.069 63.100 -0.107 0.000 0.853 35 P CB 0.325 32.064 31.700 0.065 0.000 0.788 36 E N -0.785 119.251 120.200 -0.274 0.000 2.033 36 E HA -0.218 4.133 4.350 0.001 0.000 0.199 36 E C 1.287 177.542 176.600 -0.575 0.000 1.011 36 E CA 1.342 57.480 56.400 -0.436 0.000 0.815 36 E CB -0.435 28.949 29.700 -0.528 0.000 0.755 36 E HN 0.282 nan 8.360 nan 0.000 0.451 37 Y N -0.068 120.097 120.300 -0.225 0.000 2.466 37 Y HA 0.234 4.784 4.550 0.001 0.000 0.272 37 Y C -0.011 175.702 175.900 -0.311 0.000 1.169 37 Y CA 0.191 58.200 58.100 -0.152 0.000 1.285 37 Y CB 0.317 38.818 38.460 0.068 0.000 1.078 37 Y HN -0.098 nan 8.280 nan 0.000 0.523 38 K N 0.327 120.331 120.400 -0.660 0.000 3.372 38 K HA -0.236 4.084 4.320 0.001 0.000 0.272 38 K C -1.381 174.410 176.600 -1.347 0.000 1.037 38 K CA 0.612 56.109 56.287 -1.316 0.000 0.777 38 K CB -2.478 29.722 32.500 -0.500 0.000 1.347 38 K HN 0.615 nan 8.250 nan 0.000 0.460 39 Y N -3.531 115.989 120.300 -1.300 0.000 2.609 39 Y HA 0.707 5.257 4.550 0.001 0.000 0.336 39 Y C -0.788 174.975 175.900 -0.228 0.000 1.129 39 Y CA -1.172 56.520 58.100 -0.680 0.000 1.040 39 Y CB 1.581 39.854 38.460 -0.311 0.000 1.310 39 Y HN -0.056 nan 8.280 nan 0.000 0.460 40 S N 2.402 118.305 115.700 0.339 0.000 2.542 40 S HA 0.826 5.297 4.470 0.001 0.000 0.293 40 S C -1.182 173.628 174.600 0.351 0.000 1.089 40 S CA -0.834 57.600 58.200 0.390 0.000 0.961 40 S CB 1.444 64.969 63.200 0.542 0.000 1.062 40 S HN 0.648 nan 8.310 nan 0.000 0.483 41 L N 1.513 122.888 121.223 0.254 0.000 2.354 41 L HA 0.957 5.297 4.340 0.001 0.000 0.264 41 L C -0.498 176.424 176.870 0.087 0.000 1.008 41 L CA -0.945 53.973 54.840 0.130 0.000 0.819 41 L CB 1.956 44.097 42.059 0.137 0.000 1.339 41 L HN 0.746 nan 8.230 nan 0.000 0.420 42 A N 1.487 124.258 122.820 -0.081 0.000 2.427 42 A HA 0.798 5.118 4.320 0.001 0.000 0.298 42 A C -1.587 175.845 177.584 -0.254 0.000 1.036 42 A CA -0.314 51.704 52.037 -0.032 0.000 0.701 42 A CB 0.967 19.970 19.000 0.005 0.000 1.250 42 A HN 0.433 nan 8.150 nan 0.000 0.412 43 F N 1.952 121.854 119.950 -0.080 0.000 2.411 43 F HA 0.546 5.073 4.527 0.001 0.000 0.352 43 F C 0.457 176.192 175.800 -0.109 0.000 1.123 43 F CA -0.468 57.457 58.000 -0.126 0.000 1.044 43 F CB 2.199 41.122 39.000 -0.129 0.000 1.135 43 F HN 0.505 nan 8.300 nan 0.000 0.461 44 V N 0.778 120.667 119.914 -0.041 0.000 2.680 44 V HA 1.095 5.216 4.120 0.001 0.000 0.309 44 V C -0.343 175.681 176.094 -0.117 0.000 1.052 44 V CA -0.542 61.710 62.300 -0.079 0.000 0.908 44 V CB 1.232 32.984 31.823 -0.119 0.000 1.001 44 V HN 0.943 nan 8.190 nan 0.000 0.431 45 G N 1.688 110.403 108.800 -0.141 0.000 2.550 45 G HA2 0.456 4.417 3.960 0.001 0.000 0.293 45 G HA3 0.456 4.417 3.960 0.001 0.000 0.293 45 G C -1.185 173.581 174.900 -0.223 0.000 1.402 45 G CA -0.419 44.574 45.100 -0.178 0.000 0.784 45 G HN 0.640 nan 8.290 nan 0.000 0.482 46 Y N -0.128 120.199 120.300 0.044 0.000 2.478 46 Y HA 0.442 4.993 4.550 0.001 0.000 0.261 46 Y C 1.638 177.555 175.900 0.028 0.000 1.127 46 Y CA 0.636 58.757 58.100 0.035 0.000 1.288 46 Y CB 1.224 39.703 38.460 0.031 0.000 1.084 46 Y HN 0.787 nan 8.280 nan 0.000 0.530 47 G N -0.608 108.281 108.800 0.148 0.000 2.645 47 G HA2 0.407 4.367 3.960 0.001 0.000 0.292 47 G HA3 0.407 4.367 3.960 0.001 0.000 0.292 47 G C -3.125 171.812 174.900 0.061 0.000 1.415 47 G CA -1.504 43.654 45.100 0.096 0.000 0.785 47 G HN -0.390 nan 8.290 nan 0.000 0.483 48 P HA 0.160 nan 4.420 nan 0.000 0.266 48 P C 0.573 177.888 177.300 0.024 0.000 1.195 48 P CA 0.123 63.237 63.100 0.024 0.000 0.768 48 P CB 1.018 32.727 31.700 0.015 0.000 0.838 49 E N 0.890 121.095 120.200 0.008 0.000 2.209 49 E HA -0.178 4.173 4.350 0.001 0.000 0.196 49 E C 1.572 178.179 176.600 0.011 0.000 0.993 49 E CA 1.842 58.248 56.400 0.010 0.000 0.819 49 E CB -0.365 29.312 29.700 -0.038 0.000 0.745 49 E HN 0.653 nan 8.360 nan 0.000 0.477 50 T N -1.588 112.967 114.554 0.001 0.000 2.962 50 T HA -0.097 4.253 4.350 0.001 0.000 0.270 50 T C 1.566 176.272 174.700 0.011 0.000 1.088 50 T CA 1.010 63.111 62.100 0.002 0.000 1.127 50 T CB 0.020 68.886 68.868 -0.003 0.000 0.883 50 T HN 0.149 nan 8.240 nan 0.000 0.493 51 E N 0.699 120.910 120.200 0.019 0.000 2.413 51 E HA 0.171 4.521 4.350 0.001 0.000 0.203 51 E C 0.588 177.207 176.600 0.032 0.000 0.957 51 E CA 0.131 56.545 56.400 0.023 0.000 0.950 51 E CB 0.542 30.256 29.700 0.024 0.000 0.957 51 E HN 0.832 nan 8.360 nan 0.000 0.497 52 E N -0.135 120.091 120.200 0.043 0.000 2.449 52 E HA 0.664 5.015 4.350 0.001 0.000 0.278 52 E C -1.188 175.453 176.600 0.069 0.000 0.992 52 E CA -1.129 55.304 56.400 0.056 0.000 0.807 52 E CB 1.221 30.964 29.700 0.071 0.000 1.350 52 E HN -0.039 nan 8.360 nan 0.000 0.462 53 A N 0.753 123.618 122.820 0.074 0.000 2.425 53 A HA 0.540 4.861 4.320 0.001 0.000 0.249 53 A C 0.368 178.013 177.584 0.102 0.000 1.084 53 A CA -0.001 52.087 52.037 0.086 0.000 0.781 53 A CB 0.268 19.310 19.000 0.069 0.000 1.019 53 A HN 0.796 nan 8.150 nan 0.000 0.490 54 V N 0.131 120.122 119.914 0.128 0.000 3.084 54 V HA 0.762 4.883 4.120 0.001 0.000 0.311 54 V C -0.426 175.705 176.094 0.062 0.000 1.311 54 V CA -1.008 61.346 62.300 0.090 0.000 1.062 54 V CB 1.373 33.261 31.823 0.108 0.000 1.113 54 V HN 0.695 nan 8.190 nan 0.000 0.468 55 I N 1.129 121.662 120.570 -0.062 0.000 2.404 55 I HA 0.521 4.691 4.170 0.001 0.000 0.293 55 I C -0.304 175.605 176.117 -0.346 0.000 0.992 55 I CA -0.201 60.978 61.300 -0.202 0.000 1.149 55 I CB 1.728 39.499 38.000 -0.381 0.000 1.315 55 I HN 0.859 nan 8.210 nan 0.000 0.446 56 E N 7.662 127.579 120.200 -0.472 0.000 2.113 56 E HA 0.465 4.815 4.350 0.001 0.000 0.273 56 E C -1.493 174.742 176.600 -0.608 0.000 0.924 56 E CA -0.613 55.232 56.400 -0.926 0.000 0.764 56 E CB 1.013 30.040 29.700 -1.121 0.000 1.104 56 E HN 0.512 nan 8.360 nan 0.000 0.406 57 L N 3.833 124.732 121.223 -0.540 0.000 2.295 57 L HA 0.432 4.773 4.340 0.001 0.000 0.285 57 L C -0.142 176.606 176.870 -0.204 0.000 1.035 57 L CA -0.688 53.972 54.840 -0.300 0.000 0.806 57 L CB 1.795 43.745 42.059 -0.180 0.000 1.214 57 L HN 0.476 nan 8.230 nan 0.000 0.426 58 T N 1.581 116.059 114.554 -0.125 0.000 2.792 58 T HA 0.374 4.725 4.350 0.001 0.000 0.280 58 T C -1.232 173.544 174.700 0.125 0.000 0.990 58 T CA -0.385 61.691 62.100 -0.041 0.000 0.960 58 T CB 1.076 69.842 68.868 -0.170 0.000 0.939 58 T HN 0.340 nan 8.240 nan 0.000 0.439 59 Y N 3.727 124.098 120.300 0.119 0.000 2.326 59 Y HA 0.415 4.966 4.550 0.001 0.000 0.331 59 Y C -0.529 175.531 175.900 0.267 0.000 0.962 59 Y CA -1.166 57.060 58.100 0.210 0.000 1.167 59 Y CB 0.838 39.437 38.460 0.232 0.000 1.148 59 Y HN 0.487 nan 8.280 nan 0.000 0.463 60 N N 6.441 124.908 118.700 -0.389 0.000 2.414 60 N HA 0.030 4.771 4.740 0.001 0.000 0.256 60 N C -0.980 174.143 175.510 -0.644 0.000 1.029 60 N CA -0.257 52.584 53.050 -0.347 0.000 0.948 60 N CB 0.629 39.056 38.487 -0.101 0.000 1.102 60 N HN 0.570 nan 8.380 nan 0.000 0.496 61 W N 1.412 122.416 121.300 -0.494 0.000 2.476 61 W HA 0.085 4.745 4.660 0.000 0.000 0.338 61 W C 1.480 177.897 176.519 -0.170 0.000 1.328 61 W CA 0.013 57.189 57.345 -0.282 0.000 1.300 61 W CB -0.995 28.461 29.460 -0.007 0.000 1.252 61 W HN 0.817 nan 8.180 nan 0.000 0.568 62 G N 1.056 109.957 108.800 0.169 0.000 2.176 62 G HA2 -0.226 3.734 3.960 0.001 0.000 0.253 62 G HA3 -0.226 3.734 3.960 0.001 0.000 0.253 62 G C -0.456 174.465 174.900 0.035 0.000 0.979 62 G CA -0.090 45.084 45.100 0.123 0.000 0.641 62 G HN 0.454 nan 8.290 nan 0.000 0.530 63 V N 1.723 121.605 119.914 -0.053 0.000 2.357 63 V HA 0.516 4.637 4.120 0.001 0.000 0.284 63 V C 0.396 176.479 176.094 -0.019 0.000 1.018 63 V CA 0.217 62.443 62.300 -0.124 0.000 0.841 63 V CB 1.595 33.281 31.823 -0.228 0.000 0.991 63 V HN 0.438 nan 8.190 nan 0.000 0.437 64 D N 2.275 122.656 120.400 -0.033 0.000 2.469 64 D HA 0.277 4.918 4.640 0.001 0.000 0.215 64 D C 0.137 176.417 176.300 -0.033 0.000 1.154 64 D CA -0.282 53.756 54.000 0.064 0.000 0.832 64 D CB 0.620 41.476 40.800 0.094 0.000 1.008 64 D HN 0.408 nan 8.370 nan 0.000 0.506 65 K N -0.581 119.672 120.400 -0.245 0.000 2.546 65 K HA 0.509 4.830 4.320 0.001 0.000 0.264 65 K C -2.117 174.189 176.600 -0.490 0.000 0.937 65 K CA -0.633 55.527 56.287 -0.213 0.000 0.833 65 K CB 1.463 33.895 32.500 -0.113 0.000 1.378 65 K HN -0.076 nan 8.250 nan 0.000 0.432 66 Y N 0.385 120.670 120.300 -0.026 0.000 2.665 66 Y HA 0.417 4.968 4.550 0.001 0.000 0.336 66 Y C -0.453 175.425 175.900 -0.037 0.000 1.085 66 Y CA -0.842 57.241 58.100 -0.027 0.000 1.096 66 Y CB 2.083 40.529 38.460 -0.024 0.000 1.301 66 Y HN 0.466 nan 8.280 nan 0.000 0.493 67 E N 1.299 121.595 120.200 0.160 0.000 2.081 67 E HA 0.154 4.505 4.350 0.001 0.000 0.281 67 E C 0.139 176.785 176.600 0.076 0.000 0.986 67 E CA -0.263 56.184 56.400 0.079 0.000 0.796 67 E CB 1.285 31.019 29.700 0.058 0.000 1.085 67 E HN 0.475 nan 8.360 nan 0.000 0.398 68 L N 3.895 125.144 121.223 0.043 0.000 2.131 68 L HA -0.009 4.331 4.340 0.001 0.000 0.210 68 L C 0.903 177.826 176.870 0.088 0.000 1.092 68 L CA 2.244 57.111 54.840 0.045 0.000 0.759 68 L CB -0.687 41.378 42.059 0.009 0.000 0.903 68 L HN 0.779 nan 8.230 nan 0.000 0.435 69 G N -1.758 107.083 108.800 0.068 0.000 2.782 69 G HA2 -0.296 3.665 3.960 0.001 0.000 0.228 69 G HA3 -0.296 3.665 3.960 0.001 0.000 0.228 69 G C 0.406 175.352 174.900 0.077 0.000 1.372 69 G CA 0.271 45.413 45.100 0.070 0.000 0.862 69 G HN 0.684 nan 8.290 nan 0.000 0.547 70 T N -3.368 111.225 114.554 0.066 0.000 3.043 70 T HA 0.673 5.024 4.350 0.001 0.000 0.272 70 T C 1.974 176.708 174.700 0.056 0.000 0.990 70 T CA 1.263 63.397 62.100 0.055 0.000 0.897 70 T CB 0.672 69.560 68.868 0.033 0.000 1.111 70 T HN 1.911 nan 8.240 nan 0.000 0.529 71 A N 1.179 124.046 122.820 0.078 0.000 1.850 71 A HA 0.279 4.600 4.320 0.001 0.000 0.212 71 A C 0.791 178.428 177.584 0.089 0.000 1.208 71 A CA 0.175 52.255 52.037 0.072 0.000 0.609 71 A CB -0.942 18.102 19.000 0.073 0.000 0.860 71 A HN 0.609 nan 8.150 nan 0.000 0.448 72 Y N 1.335 121.654 120.300 0.032 0.000 2.717 72 Y HA 0.329 4.880 4.550 0.001 0.000 0.330 72 Y C 1.275 177.208 175.900 0.055 0.000 1.217 72 Y CA -0.099 58.024 58.100 0.038 0.000 1.506 72 Y CB 0.529 39.034 38.460 0.075 0.000 1.268 72 Y HN 0.148 nan 8.280 nan 0.000 0.561 73 G N 4.616 112.927 108.800 -0.815 0.000 2.682 73 G HA2 0.148 4.108 3.960 0.001 0.000 0.221 73 G HA3 0.148 4.108 3.960 0.001 0.000 0.221 73 G C -0.168 174.342 174.900 -0.650 0.000 1.386 73 G CA 0.808 45.558 45.100 -0.584 0.000 0.909 73 G HN 0.882 nan 8.290 nan 0.000 0.558 74 H N -2.124 116.525 119.070 -0.701 0.000 2.849 74 H HA 0.460 5.017 4.556 0.001 0.000 0.271 74 H C -1.930 173.362 175.328 -0.060 0.000 1.461 74 H CA -0.960 54.932 56.048 -0.260 0.000 1.146 74 H CB 0.644 30.440 29.762 0.056 0.000 1.834 74 H HN 0.216 nan 8.280 nan 0.000 0.555 75 I N 1.038 121.830 120.570 0.369 0.000 2.465 75 I HA 0.546 4.717 4.170 0.001 0.000 0.291 75 I C -0.260 176.043 176.117 0.309 0.000 1.014 75 I CA -0.807 60.670 61.300 0.295 0.000 1.093 75 I CB 1.820 39.969 38.000 0.248 0.000 1.267 75 I HN 0.752 nan 8.210 nan 0.000 0.431 76 A N 7.703 130.671 122.820 0.247 0.000 2.305 76 A HA 0.883 5.204 4.320 0.001 0.000 0.322 76 A C -0.929 176.715 177.584 0.100 0.000 1.187 76 A CA -0.413 51.694 52.037 0.118 0.000 0.825 76 A CB 0.786 19.847 19.000 0.101 0.000 1.164 76 A HN 0.664 nan 8.150 nan 0.000 0.498 77 L N 1.793 123.055 121.223 0.065 0.000 2.381 77 L HA 0.498 4.839 4.340 0.001 0.000 0.268 77 L C 0.558 177.431 176.870 0.004 0.000 0.997 77 L CA -0.790 54.106 54.840 0.094 0.000 0.818 77 L CB 2.388 44.558 42.059 0.186 0.000 1.310 77 L HN 0.834 nan 8.230 nan 0.000 0.416 78 S N 1.102 116.780 115.700 -0.036 0.000 2.580 78 S HA 0.514 4.985 4.470 0.001 0.000 0.274 78 S C -0.445 174.087 174.600 -0.113 0.000 1.329 78 S CA -0.649 57.502 58.200 -0.082 0.000 1.036 78 S CB 1.940 65.081 63.200 -0.098 0.000 0.919 78 S HN 0.397 nan 8.310 nan 0.000 0.515 79 V N 1.850 121.708 119.914 -0.094 0.000 2.656 79 V HA 0.316 4.436 4.120 0.001 0.000 0.307 79 V C -0.077 175.968 176.094 -0.083 0.000 1.051 79 V CA -0.714 61.533 62.300 -0.088 0.000 0.893 79 V CB 1.922 33.709 31.823 -0.061 0.000 0.999 79 V HN 1.011 nan 8.190 nan 0.000 0.426 80 D N 3.372 123.721 120.400 -0.084 0.000 2.117 80 D HA -0.023 4.618 4.640 0.001 0.000 0.198 80 D C 0.583 176.855 176.300 -0.047 0.000 0.982 80 D CA 1.570 55.530 54.000 -0.066 0.000 0.828 80 D CB 0.164 40.927 40.800 -0.062 0.000 0.967 80 D HN 0.541 nan 8.370 nan 0.000 0.464 81 N N -0.693 117.982 118.700 -0.041 0.000 2.607 81 N HA 0.262 5.003 4.740 0.001 0.000 0.271 81 N C 0.165 175.658 175.510 -0.029 0.000 1.142 81 N CA -0.170 52.861 53.050 -0.031 0.000 0.810 81 N CB 1.417 39.889 38.487 -0.025 0.000 1.306 81 N HN -0.134 nan 8.380 nan 0.000 0.536 82 A N 3.197 125.999 122.820 -0.030 0.000 1.883 82 A HA -0.067 4.254 4.320 0.001 0.000 0.217 82 A C 2.087 179.661 177.584 -0.017 0.000 1.186 82 A CA 2.176 54.196 52.037 -0.028 0.000 0.624 82 A CB -0.789 18.192 19.000 -0.032 0.000 0.822 82 A HN 0.706 nan 8.150 nan 0.000 0.444 83 A N -0.722 122.091 122.820 -0.012 0.000 1.865 83 A HA -0.216 4.105 4.320 0.001 0.000 0.217 83 A C 2.108 179.689 177.584 -0.005 0.000 1.191 83 A CA 1.900 53.934 52.037 -0.005 0.000 0.623 83 A CB -0.579 18.419 19.000 -0.004 0.000 0.826 83 A HN 0.528 nan 8.150 nan 0.000 0.444 84 E N 0.158 120.351 120.200 -0.010 0.000 2.058 84 E HA -0.181 4.169 4.350 0.001 0.000 0.194 84 E C 2.280 178.872 176.600 -0.014 0.000 0.997 84 E CA 1.346 57.739 56.400 -0.011 0.000 0.801 84 E CB -0.371 29.320 29.700 -0.014 0.000 0.746 84 E HN 0.470 nan 8.360 nan 0.000 0.450 85 A N 0.652 123.460 122.820 -0.020 0.000 1.908 85 A HA -0.228 4.093 4.320 0.001 0.000 0.218 85 A C 2.694 180.270 177.584 -0.013 0.000 1.181 85 A CA 1.673 53.694 52.037 -0.027 0.000 0.627 85 A CB -1.096 17.886 19.000 -0.031 0.000 0.818 85 A HN 0.474 nan 8.150 nan 0.000 0.445 86 C N -0.718 118.582 119.300 0.000 0.000 2.413 86 C HA -0.078 4.383 4.460 0.001 0.000 0.277 86 C C 2.745 177.748 174.990 0.021 0.000 1.265 86 C CA 1.162 60.191 59.018 0.019 0.000 1.752 86 C CB -1.059 26.695 27.740 0.022 0.000 1.998 86 C HN 0.592 nan 8.230 nan 0.000 0.489 87 E N 0.948 121.154 120.200 0.010 0.000 2.031 87 E HA -0.181 4.170 4.350 0.001 0.000 0.193 87 E C 2.113 178.719 176.600 0.009 0.000 0.994 87 E CA 0.993 57.399 56.400 0.010 0.000 0.800 87 E CB -0.557 29.146 29.700 0.005 0.000 0.752 87 E HN 0.620 nan 8.360 nan 0.000 0.447 88 K N 0.516 120.913 120.400 -0.004 0.000 2.044 88 K HA -0.157 4.164 4.320 0.001 0.000 0.210 88 K C 2.296 178.896 176.600 -0.000 0.000 1.049 88 K CA 1.241 57.519 56.287 -0.015 0.000 0.927 88 K CB -0.225 32.249 32.500 -0.043 0.000 0.713 88 K HN 0.007 nan 8.250 nan 0.000 0.443 89 I N 0.438 121.015 120.570 0.012 0.000 2.179 89 I HA -0.292 3.879 4.170 0.001 0.000 0.242 89 I C 2.664 178.844 176.117 0.106 0.000 1.088 89 I CA 1.209 62.560 61.300 0.085 0.000 1.357 89 I CB -0.260 37.815 38.000 0.124 0.000 1.051 89 I HN 0.185 nan 8.210 nan 0.000 0.409 90 R N 0.618 121.159 120.500 0.067 0.000 2.096 90 R HA -0.219 4.122 4.340 0.001 0.000 0.240 90 R C 1.981 178.311 176.300 0.051 0.000 1.139 90 R CA 1.592 57.725 56.100 0.056 0.000 0.952 90 R CB -0.045 30.278 30.300 0.038 0.000 0.854 90 R HN 0.357 nan 8.270 nan 0.000 0.436 91 Q N -0.258 119.567 119.800 0.042 0.000 2.403 91 Q HA 0.057 4.398 4.340 0.001 0.000 0.203 91 Q C -0.053 175.974 176.000 0.045 0.000 0.932 91 Q CA 0.487 56.311 55.803 0.035 0.000 0.945 91 Q CB 0.493 29.244 28.738 0.022 0.000 1.045 91 Q HN 0.384 nan 8.270 nan 0.000 0.511 92 N N -0.190 118.552 118.700 0.070 0.000 2.553 92 N HA 0.204 4.945 4.740 0.001 0.000 0.298 92 N C 0.271 175.881 175.510 0.167 0.000 1.596 92 N CA 0.511 53.616 53.050 0.091 0.000 0.910 92 N CB 1.582 40.098 38.487 0.050 0.000 1.336 92 N HN 0.310 nan 8.380 nan 0.000 0.497 93 G N -0.305 108.566 108.800 0.120 0.000 2.195 93 G HA2 -0.226 3.735 3.960 0.001 0.000 0.246 93 G HA3 -0.226 3.735 3.960 0.001 0.000 0.246 93 G C 0.447 175.374 174.900 0.046 0.000 0.984 93 G CA -0.016 45.137 45.100 0.088 0.000 0.633 93 G HN 0.578 nan 8.290 nan 0.000 0.525 94 G N -0.582 108.300 108.800 0.137 0.000 2.552 94 G HA2 0.592 4.553 3.960 0.001 0.000 0.318 94 G HA3 0.592 4.553 3.960 0.001 0.000 0.318 94 G C -0.527 174.408 174.900 0.058 0.000 1.240 94 G CA -0.510 44.631 45.100 0.068 0.000 1.002 94 G HN 0.326 nan 8.290 nan 0.000 0.493 95 N N -0.838 117.888 118.700 0.044 0.000 2.269 95 N HA 0.391 5.132 4.740 0.001 0.000 0.304 95 N C -1.231 174.322 175.510 0.071 0.000 1.072 95 N CA -0.410 52.667 53.050 0.045 0.000 0.802 95 N CB 2.784 41.285 38.487 0.024 0.000 1.348 95 N HN 0.148 nan 8.380 nan 0.000 0.484 96 V N 1.557 121.510 119.914 0.065 0.000 2.333 96 V HA 0.178 4.299 4.120 0.001 0.000 0.274 96 V C 1.381 177.519 176.094 0.073 0.000 1.028 96 V CA -0.366 61.980 62.300 0.077 0.000 0.851 96 V CB 0.755 32.617 31.823 0.064 0.000 1.000 96 V HN 0.856 nan 8.190 nan 0.000 0.456 97 T N 1.268 115.881 114.554 0.098 0.000 3.065 97 T HA 0.180 4.530 4.350 0.001 0.000 0.252 97 T C 0.789 175.533 174.700 0.074 0.000 1.099 97 T CA 0.095 62.240 62.100 0.075 0.000 1.063 97 T CB 0.330 69.242 68.868 0.073 0.000 0.948 97 T HN 0.420 nan 8.240 nan 0.000 0.506 98 R N 1.574 122.150 120.500 0.126 0.000 2.695 98 R HA 0.167 4.508 4.340 0.001 0.000 0.288 98 R C -1.215 175.152 176.300 0.112 0.000 1.344 98 R CA -0.275 55.903 56.100 0.129 0.000 1.005 98 R CB 1.182 31.620 30.300 0.230 0.000 1.233 98 R HN 0.222 nan 8.270 nan 0.000 0.442 99 E N 1.620 121.862 120.200 0.070 0.000 2.459 99 E HA -0.003 4.347 4.350 0.001 0.000 0.264 99 E C -0.019 176.610 176.600 0.047 0.000 1.055 99 E CA 0.274 56.704 56.400 0.051 0.000 0.957 99 E CB 0.570 30.291 29.700 0.035 0.000 0.952 99 E HN 0.592 nan 8.360 nan 0.000 0.448 100 A N 1.535 124.373 122.820 0.030 0.000 2.520 100 A HA 0.462 4.782 4.320 0.001 0.000 0.245 100 A C 0.624 178.219 177.584 0.017 0.000 1.072 100 A CA 0.842 52.889 52.037 0.017 0.000 0.761 100 A CB 0.140 19.142 19.000 0.004 0.000 1.004 100 A HN 0.601 nan 8.150 nan 0.000 0.499 101 G N 2.112 110.922 108.800 0.016 0.000 2.377 101 G HA2 0.500 4.461 3.960 0.001 0.000 0.297 101 G HA3 0.500 4.461 3.960 0.001 0.000 0.297 101 G C -3.525 171.384 174.900 0.016 0.000 1.547 101 G CA -0.786 44.324 45.100 0.016 0.000 0.833 101 G HN 0.522 nan 8.290 nan 0.000 0.583 102 P HA 0.210 nan 4.420 nan 0.000 0.264 102 P C 0.699 178.012 177.300 0.022 0.000 1.179 102 P CA -0.061 63.046 63.100 0.012 0.000 0.763 102 P CB 0.917 32.623 31.700 0.010 0.000 0.806 103 V N 3.576 123.504 119.914 0.023 0.000 3.051 103 V HA 0.072 4.192 4.120 0.001 0.000 0.306 103 V C 0.718 176.830 176.094 0.031 0.000 1.083 103 V CA -0.536 61.786 62.300 0.037 0.000 1.104 103 V CB 0.302 32.148 31.823 0.039 0.000 1.027 103 V HN 0.457 nan 8.190 nan 0.000 0.483 104 K N 3.714 124.136 120.400 0.036 0.000 2.472 104 K HA 0.309 4.630 4.320 0.001 0.000 0.280 104 K C 0.906 177.519 176.600 0.021 0.000 1.028 104 K CA 1.044 57.347 56.287 0.026 0.000 1.045 104 K CB -0.137 32.377 32.500 0.023 0.000 0.902 104 K HN 1.413 nan 8.250 nan 0.000 0.478 105 G N 2.361 111.171 108.800 0.016 0.000 2.198 105 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 105 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 105 G C 0.181 175.089 174.900 0.013 0.000 1.025 105 G CA 0.117 45.225 45.100 0.013 0.000 0.769 105 G HN 1.011 nan 8.290 nan 0.000 0.507 106 G N -2.556 106.252 108.800 0.013 0.000 2.782 106 G HA2 0.818 4.778 3.960 0.001 0.000 0.304 106 G HA3 0.818 4.778 3.960 0.001 0.000 0.304 106 G C 0.542 175.447 174.900 0.009 0.000 1.315 106 G CA 0.923 46.030 45.100 0.011 0.000 0.791 106 G HN 1.213 nan 8.290 nan 0.000 0.519 107 T N -3.693 110.865 114.554 0.006 0.000 2.954 107 T HA 0.209 4.559 4.350 0.001 0.000 0.252 107 T C 0.858 175.559 174.700 0.001 0.000 0.983 107 T CA 0.775 62.877 62.100 0.003 0.000 0.941 107 T CB 0.037 68.906 68.868 0.001 0.000 1.141 107 T HN 0.481 nan 8.240 nan 0.000 0.500 108 T N 3.528 118.082 114.554 0.000 0.000 2.871 108 T HA 0.345 4.695 4.350 0.001 0.000 0.296 108 T C 0.090 174.786 174.700 -0.006 0.000 0.998 108 T CA -0.143 61.954 62.100 -0.005 0.000 1.162 108 T CB 0.667 69.531 68.868 -0.007 0.000 0.947 108 T HN 0.165 nan 8.240 nan 0.000 0.536 109 V N 6.377 126.284 119.914 -0.012 0.000 2.508 109 V HA 0.388 4.509 4.120 0.001 0.000 0.281 109 V C 0.497 176.574 176.094 -0.028 0.000 1.041 109 V CA -0.193 62.099 62.300 -0.013 0.000 1.016 109 V CB -0.181 31.633 31.823 -0.014 0.000 0.984 109 V HN 0.759 nan 8.190 nan 0.000 0.478 110 I N 2.502 123.058 120.570 -0.024 0.000 3.145 110 I HA 1.078 5.249 4.170 0.001 0.000 0.313 110 I C -0.409 175.681 176.117 -0.045 0.000 1.122 110 I CA -0.942 60.321 61.300 -0.062 0.000 0.987 110 I CB 2.455 40.413 38.000 -0.070 0.000 1.236 110 I HN 0.619 nan 8.210 nan 0.000 0.453 111 A N 1.972 124.718 122.820 -0.123 0.000 2.610 111 A HA 0.846 5.166 4.320 0.001 0.000 0.291 111 A C -1.989 175.470 177.584 -0.208 0.000 1.086 111 A CA -0.446 51.562 52.037 -0.049 0.000 0.677 111 A CB 1.348 20.337 19.000 -0.018 0.000 1.278 111 A HN 0.626 nan 8.150 nan 0.000 0.414 112 F N 0.137 120.078 119.950 -0.014 0.000 2.540 112 F HA 0.644 5.172 4.527 0.001 0.000 0.317 112 F C 0.356 176.166 175.800 0.017 0.000 1.104 112 F CA -0.261 57.729 58.000 -0.017 0.000 0.913 112 F CB 2.564 41.540 39.000 -0.040 0.000 1.170 112 F HN 0.729 nan 8.300 nan 0.000 0.450 113 V N -0.668 119.370 119.914 0.206 0.000 3.156 113 V HA 0.716 4.837 4.120 0.001 0.000 0.310 113 V C -1.278 174.920 176.094 0.172 0.000 1.234 113 V CA -0.834 61.567 62.300 0.169 0.000 1.065 113 V CB 2.209 34.127 31.823 0.157 0.000 1.088 113 V HN 0.722 nan 8.190 nan 0.000 0.451 114 E N 1.369 121.640 120.200 0.119 0.000 2.234 114 E HA 0.412 4.762 4.350 0.001 0.000 0.266 114 E C -1.476 175.067 176.600 -0.095 0.000 0.877 114 E CA -0.689 55.749 56.400 0.063 0.000 0.758 114 E CB 2.027 31.743 29.700 0.026 0.000 1.170 114 E HN 1.006 nan 8.360 nan 0.000 0.415 115 D N 2.813 123.115 120.400 -0.164 0.000 2.414 115 D HA 0.077 4.717 4.640 0.001 0.000 0.251 115 D C -1.679 174.300 176.300 -0.536 0.000 1.252 115 D CA -1.526 52.060 54.000 -0.690 0.000 0.999 115 D CB 0.183 40.745 40.800 -0.397 0.000 1.093 115 D HN 0.077 nan 8.370 nan 0.000 0.515 116 P HA -0.083 nan 4.420 nan 0.000 0.219 116 P C 0.312 177.526 177.300 -0.144 0.000 1.146 116 P CA 1.212 64.125 63.100 -0.311 0.000 0.808 116 P CB 0.110 31.675 31.700 -0.224 0.000 0.779 117 D N -1.903 118.440 120.400 -0.094 0.000 2.349 117 D HA 0.136 4.777 4.640 0.001 0.000 0.214 117 D C 1.312 177.491 176.300 -0.202 0.000 1.063 117 D CA 0.712 54.652 54.000 -0.101 0.000 0.847 117 D CB 0.194 40.962 40.800 -0.053 0.000 0.933 117 D HN 0.171 nan 8.370 nan 0.000 0.513 118 G N 1.094 109.810 108.800 -0.140 0.000 2.175 118 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 118 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 118 G C 0.058 174.937 174.900 -0.036 0.000 0.982 118 G CA -0.389 44.651 45.100 -0.100 0.000 0.641 118 G HN 0.346 nan 8.290 nan 0.000 0.527 119 Y N 0.994 121.346 120.300 0.087 0.000 2.511 119 Y HA 0.329 4.880 4.550 0.001 0.000 0.332 119 Y C 1.171 177.190 175.900 0.199 0.000 1.177 119 Y CA 0.423 58.637 58.100 0.189 0.000 1.422 119 Y CB 0.659 39.255 38.460 0.227 0.000 1.271 119 Y HN 0.138 nan 8.280 nan 0.000 0.550 120 K N 4.201 124.859 120.400 0.431 0.000 2.298 120 K HA 0.422 4.743 4.320 0.001 0.000 0.280 120 K C -1.287 175.533 176.600 0.368 0.000 1.032 120 K CA -0.152 56.342 56.287 0.345 0.000 0.958 120 K CB 0.328 33.015 32.500 0.312 0.000 0.978 120 K HN 0.638 nan 8.250 nan 0.000 0.472 121 I N 3.523 124.264 120.570 0.284 0.000 2.447 121 I HA 0.149 4.320 4.170 0.001 0.000 0.287 121 I C -0.468 175.626 176.117 -0.038 0.000 1.023 121 I CA -0.619 60.798 61.300 0.195 0.000 1.083 121 I CB 1.925 40.062 38.000 0.228 0.000 1.245 121 I HN 0.660 nan 8.210 nan 0.000 0.434 122 E N 7.510 127.564 120.200 -0.244 0.000 2.174 122 E HA 0.489 4.839 4.350 0.001 0.000 0.282 122 E C -1.489 174.879 176.600 -0.387 0.000 0.992 122 E CA -0.583 55.365 56.400 -0.754 0.000 0.803 122 E CB 1.078 30.175 29.700 -1.005 0.000 1.090 122 E HN 0.520 nan 8.360 nan 0.000 0.396 123 L N 6.458 127.451 121.223 -0.383 0.000 2.305 123 L HA 0.479 4.819 4.340 0.001 0.000 0.284 123 L C -0.346 176.417 176.870 -0.178 0.000 1.013 123 L CA -0.652 54.076 54.840 -0.186 0.000 0.819 123 L CB 1.182 43.175 42.059 -0.110 0.000 1.227 123 L HN 0.514 nan 8.230 nan 0.000 0.417 124 I N 2.822 123.319 120.570 -0.122 0.000 2.382 124 I HA 0.211 4.382 4.170 0.001 0.000 0.286 124 I C 0.177 176.252 176.117 -0.069 0.000 1.002 124 I CA -0.390 60.854 61.300 -0.094 0.000 1.135 124 I CB 1.952 39.905 38.000 -0.078 0.000 1.288 124 I HN 0.672 nan 8.210 nan 0.000 0.448 125 E N 6.789 126.954 120.200 -0.059 0.000 1.802 125 E HA 0.102 4.452 4.350 0.001 0.000 0.265 125 E C 0.141 176.716 176.600 -0.041 0.000 1.168 125 E CA -0.179 56.191 56.400 -0.049 0.000 1.033 125 E CB 0.343 30.019 29.700 -0.040 0.000 1.095 125 E HN 0.529 nan 8.360 nan 0.000 0.436 135 N N 0.000 118.699 118.700 -0.002 0.000 1.763 135 N HA 0.000 4.741 4.740 0.001 0.000 0.220 135 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 135 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667