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 3lzo_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGEVPIGDPK ELNGMEIAAV YLQPIEMEPR GIDLAASLAD IHLEADIHAL DATA SEQUENCE KNNPNGFPEG FWMPYLTIAY ELKNTDTGAI KRGTLMPMVA DDGPHYGANI DATA SEQUENCE AMEKDKKGGF GVGNYELTFY ISNPEKQGFG RHVDEETGVG KWFEPFKVDY DATA SEQUENCE KFKYTGTPK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.865 174.900 -0.058 0.000 0.946 1 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 2 G N -0.293 108.465 108.800 -0.070 0.000 3.131 2 G HA2 -0.045 3.917 3.960 0.003 0.000 0.198 2 G HA3 -0.045 3.917 3.960 0.003 0.000 0.198 2 G C 0.131 174.970 174.900 -0.102 0.000 1.435 2 G CA 0.957 46.015 45.100 -0.071 0.000 1.016 2 G HN 1.052 nan 8.290 nan 0.000 0.499 3 E N 0.541 120.663 120.200 -0.129 0.000 2.216 3 E HA 0.569 4.921 4.350 0.003 0.000 0.260 3 E C -0.998 175.458 176.600 -0.241 0.000 0.880 3 E CA -0.620 55.675 56.400 -0.175 0.000 0.765 3 E CB 2.057 31.678 29.700 -0.131 0.000 1.174 3 E HN 0.212 nan 8.360 nan 0.000 0.417 4 V N 6.840 126.500 119.914 -0.424 0.000 2.347 4 V HA 0.380 4.502 4.120 0.003 0.000 0.280 4 V C -2.061 173.785 176.094 -0.413 0.000 1.021 4 V CA -1.801 60.202 62.300 -0.494 0.000 0.847 4 V CB 1.005 32.287 31.823 -0.903 0.000 0.990 4 V HN 0.669 nan 8.190 nan 0.000 0.444 5 P HA 0.320 nan 4.420 nan 0.000 0.275 5 P C -0.645 176.573 177.300 -0.137 0.000 1.227 5 P CA -0.082 62.927 63.100 -0.151 0.000 0.781 5 P CB 1.148 32.804 31.700 -0.073 0.000 0.906 6 I N 2.320 122.771 120.570 -0.199 0.000 2.328 6 I HA 0.385 4.557 4.170 0.003 0.000 0.287 6 I C 1.278 177.357 176.117 -0.065 0.000 1.012 6 I CA 0.119 61.267 61.300 -0.253 0.000 1.195 6 I CB 0.579 38.209 38.000 -0.618 0.000 1.350 6 I HN 0.660 nan 8.210 nan 0.000 0.464 7 G N 6.323 115.201 108.800 0.131 0.000 2.578 7 G HA2 -0.211 3.751 3.960 0.003 0.000 0.275 7 G HA3 -0.211 3.751 3.960 0.003 0.000 0.275 7 G C -0.638 174.377 174.900 0.192 0.000 1.271 7 G CA -0.448 44.793 45.100 0.235 0.000 0.941 7 G HN 0.566 nan 8.290 nan 0.000 0.564 8 D N 1.482 122.022 120.400 0.233 0.000 2.252 8 D HA 0.585 5.227 4.640 0.003 0.000 0.245 8 D C -2.299 174.145 176.300 0.241 0.000 1.009 8 D CA -0.917 53.184 54.000 0.169 0.000 0.870 8 D CB 1.522 42.387 40.800 0.108 0.000 1.251 8 D HN 0.202 nan 8.370 nan 0.000 0.460 9 P HA 0.203 nan 4.420 nan 0.000 0.272 9 P C -0.592 176.800 177.300 0.152 0.000 1.223 9 P CA -0.375 62.861 63.100 0.226 0.000 0.784 9 P CB 0.750 32.548 31.700 0.162 0.000 0.923 10 K N 1.259 121.749 120.400 0.151 0.000 2.156 10 K HA 0.423 4.745 4.320 0.003 0.000 0.254 10 K C -0.226 176.423 176.600 0.081 0.000 0.950 10 K CA -0.414 55.917 56.287 0.073 0.000 0.849 10 K CB 1.143 33.662 32.500 0.031 0.000 1.100 10 K HN 0.355 nan 8.250 nan 0.000 0.434 11 E N 2.861 123.084 120.200 0.038 0.000 2.185 11 E HA 0.475 4.827 4.350 0.003 0.000 0.261 11 E C -0.926 175.654 176.600 -0.034 0.000 0.879 11 E CA -0.529 55.884 56.400 0.021 0.000 0.756 11 E CB 1.161 30.875 29.700 0.024 0.000 1.152 11 E HN 0.272 nan 8.360 nan 0.000 0.416 12 L N 2.023 123.195 121.223 -0.084 0.000 2.506 12 L HA 0.395 4.737 4.340 0.003 0.000 0.257 12 L C 0.038 176.734 176.870 -0.291 0.000 0.964 12 L CA -1.111 53.598 54.840 -0.218 0.000 0.836 12 L CB 1.749 43.594 42.059 -0.356 0.000 1.384 12 L HN 0.399 nan 8.230 nan 0.000 0.410 13 N N 1.572 120.094 118.700 -0.298 0.000 2.725 13 N HA -0.202 4.539 4.740 0.003 0.000 0.249 13 N C 0.875 176.344 175.510 -0.069 0.000 1.103 13 N CA 1.401 54.305 53.050 -0.243 0.000 0.707 13 N CB -0.757 37.375 38.487 -0.592 0.000 1.043 13 N HN 1.190 nan 8.380 nan 0.000 0.553 14 G N -1.130 107.646 108.800 -0.040 0.000 2.160 14 G HA2 -0.326 3.636 3.960 0.003 0.000 0.251 14 G HA3 -0.326 3.636 3.960 0.003 0.000 0.251 14 G C 0.010 174.939 174.900 0.049 0.000 1.008 14 G CA 0.903 46.017 45.100 0.022 0.000 0.724 14 G HN 0.459 nan 8.290 nan 0.000 0.514 15 M N -0.563 119.050 119.600 0.022 0.000 2.518 15 M HA 0.468 4.950 4.480 0.003 0.000 0.300 15 M C -0.279 176.065 176.300 0.075 0.000 1.175 15 M CA -0.711 54.624 55.300 0.057 0.000 0.890 15 M CB 2.467 35.087 32.600 0.033 0.000 1.710 15 M HN 0.181 nan 8.290 nan 0.000 0.453 16 E N 2.510 122.785 120.200 0.126 0.000 2.174 16 E HA 0.532 4.884 4.350 0.003 0.000 0.282 16 E C -1.599 175.114 176.600 0.188 0.000 0.992 16 E CA -0.393 56.097 56.400 0.150 0.000 0.803 16 E CB 0.970 30.772 29.700 0.169 0.000 1.090 16 E HN 0.551 nan 8.360 nan 0.000 0.396 17 I N 4.080 124.774 120.570 0.207 0.000 2.466 17 I HA 0.423 4.595 4.170 0.003 0.000 0.279 17 I C -0.352 175.978 176.117 0.354 0.000 1.033 17 I CA -0.363 61.100 61.300 0.273 0.000 1.123 17 I CB 1.593 39.773 38.000 0.299 0.000 1.237 17 I HN 0.447 nan 8.210 nan 0.000 0.460 18 A N 4.646 127.646 122.820 0.300 0.000 2.354 18 A HA 0.996 5.318 4.320 0.003 0.000 0.321 18 A C -0.746 176.914 177.584 0.127 0.000 1.125 18 A CA -0.628 51.543 52.037 0.224 0.000 0.799 18 A CB 1.676 20.768 19.000 0.154 0.000 1.293 18 A HN 0.711 nan 8.150 nan 0.000 0.452 19 A N 0.110 122.846 122.820 -0.140 0.000 2.414 19 A HA 0.806 5.128 4.320 0.003 0.000 0.306 19 A C -0.496 176.957 177.584 -0.218 0.000 1.054 19 A CA -0.041 51.855 52.037 -0.235 0.000 0.724 19 A CB 1.267 19.780 19.000 -0.812 0.000 1.267 19 A HN 2.311 nan 8.150 nan 0.000 0.418 20 V N -0.729 119.102 119.914 -0.138 0.000 3.147 20 V HA 0.911 5.033 4.120 0.003 0.000 0.306 20 V C -1.138 174.916 176.094 -0.066 0.000 1.209 20 V CA -0.980 61.232 62.300 -0.147 0.000 1.023 20 V CB 1.220 32.967 31.823 -0.127 0.000 1.059 20 V HN 1.532 nan 8.190 nan 0.000 0.435 21 Y N 1.340 121.528 120.300 -0.187 0.000 2.545 21 Y HA 0.958 5.510 4.550 0.003 0.000 0.348 21 Y C -1.494 174.379 175.900 -0.044 0.000 1.002 21 Y CA -1.450 56.576 58.100 -0.123 0.000 1.039 21 Y CB 1.606 39.972 38.460 -0.157 0.000 1.271 21 Y HN 0.621 nan 8.280 nan 0.000 0.467 22 L N 2.212 123.516 121.223 0.136 0.000 2.235 22 L HA 0.449 4.791 4.340 0.003 0.000 0.260 22 L C -0.038 176.935 176.870 0.170 0.000 1.025 22 L CA -1.285 53.599 54.840 0.073 0.000 0.836 22 L CB 1.490 43.580 42.059 0.053 0.000 1.395 22 L HN 0.884 nan 8.230 nan 0.000 0.443 23 Q N 0.220 120.079 119.800 0.097 0.000 2.524 23 Q HA 0.238 4.580 4.340 0.003 0.000 0.246 23 Q C -2.346 173.705 176.000 0.085 0.000 1.063 23 Q CA -1.440 54.422 55.803 0.098 0.000 0.945 23 Q CB -0.474 28.293 28.738 0.048 0.000 1.292 23 Q HN 0.256 nan 8.270 nan 0.000 0.518 24 P HA 0.028 nan 4.420 nan 0.000 0.265 24 P C -0.906 176.376 177.300 -0.031 0.000 1.193 24 P CA 0.363 63.498 63.100 0.058 0.000 0.765 24 P CB 0.363 32.092 31.700 0.048 0.000 0.823 25 I N 2.724 123.221 120.570 -0.121 0.000 2.378 25 I HA 0.201 4.373 4.170 0.003 0.000 0.291 25 I C 0.753 176.793 176.117 -0.129 0.000 0.992 25 I CA -0.816 60.346 61.300 -0.230 0.000 1.154 25 I CB 1.124 38.768 38.000 -0.593 0.000 1.315 25 I HN 0.251 nan 8.210 nan 0.000 0.448 26 E N 6.092 126.241 120.200 -0.085 0.000 2.376 26 E HA 0.203 4.555 4.350 0.003 0.000 0.266 26 E C -0.398 176.168 176.600 -0.058 0.000 1.009 26 E CA -0.012 56.357 56.400 -0.051 0.000 0.902 26 E CB 1.048 30.725 29.700 -0.038 0.000 0.972 26 E HN 0.311 nan 8.360 nan 0.000 0.439 27 M N 2.073 121.653 119.600 -0.033 0.000 2.508 27 M HA 0.336 4.818 4.480 0.003 0.000 0.327 27 M C 0.131 176.416 176.300 -0.024 0.000 1.160 27 M CA -0.620 54.663 55.300 -0.028 0.000 0.980 27 M CB 1.650 34.250 32.600 0.001 0.000 1.693 27 M HN 0.248 nan 8.290 nan 0.000 0.452 28 E N 2.481 122.663 120.200 -0.030 0.000 2.244 28 E HA 0.589 4.941 4.350 0.003 0.000 0.266 28 E C -2.243 174.340 176.600 -0.029 0.000 0.914 28 E CA -1.530 54.854 56.400 -0.027 0.000 0.794 28 E CB 1.683 31.366 29.700 -0.029 0.000 1.210 28 E HN 0.380 nan 8.360 nan 0.000 0.414 29 P HA 0.140 nan 4.420 nan 0.000 0.269 29 P C -0.216 177.077 177.300 -0.011 0.000 1.209 29 P CA -0.214 62.876 63.100 -0.016 0.000 0.776 29 P CB 0.656 32.348 31.700 -0.013 0.000 0.876 30 R N 1.108 121.603 120.500 -0.010 0.000 2.538 30 R HA 0.286 4.628 4.340 0.003 0.000 0.282 30 R C 1.283 177.581 176.300 -0.003 0.000 1.009 30 R CA 1.459 57.556 56.100 -0.006 0.000 1.063 30 R CB -0.674 29.623 30.300 -0.006 0.000 0.945 30 R HN 0.852 nan 8.270 nan 0.000 0.414 31 G N 3.794 112.594 108.800 0.000 0.000 2.175 31 G HA2 -0.296 3.665 3.960 0.003 0.000 0.244 31 G HA3 -0.296 3.665 3.960 0.003 0.000 0.244 31 G C 0.491 175.393 174.900 0.004 0.000 0.982 31 G CA 0.183 45.284 45.100 0.003 0.000 0.641 31 G HN 0.617 nan 8.290 nan 0.000 0.527 32 I N 0.622 121.193 120.570 0.003 0.000 2.676 32 I HA 0.304 4.476 4.170 0.003 0.000 0.259 32 I C 0.750 176.874 176.117 0.012 0.000 1.194 32 I CA 1.468 62.770 61.300 0.004 0.000 1.473 32 I CB 0.168 38.166 38.000 -0.004 0.000 1.096 32 I HN 0.293 nan 8.210 nan 0.000 0.443 33 D N -1.794 118.616 120.400 0.017 0.000 2.596 33 D HA 0.253 4.895 4.640 0.003 0.000 0.262 33 D C -1.339 174.977 176.300 0.026 0.000 1.210 33 D CA -0.707 53.309 54.000 0.028 0.000 0.873 33 D CB 1.236 42.064 40.800 0.047 0.000 1.408 33 D HN -0.133 nan 8.370 nan 0.000 0.441 34 L N 1.600 122.840 121.223 0.029 0.000 2.615 34 L HA 0.384 4.726 4.340 0.003 0.000 0.284 34 L C -0.032 176.854 176.870 0.026 0.000 1.237 34 L CA 0.126 54.980 54.840 0.023 0.000 0.905 34 L CB -0.300 41.771 42.059 0.020 0.000 1.149 34 L HN 0.462 nan 8.230 nan 0.000 0.499 35 A N 4.849 127.679 122.820 0.018 0.000 2.540 35 A HA 0.392 4.714 4.320 0.003 0.000 0.239 35 A C 1.499 179.094 177.584 0.018 0.000 1.061 35 A CA 0.400 52.446 52.037 0.015 0.000 0.758 35 A CB -0.118 18.888 19.000 0.010 0.000 0.991 35 A HN 1.323 nan 8.150 nan 0.000 0.502 36 A N 2.452 125.281 122.820 0.015 0.000 1.948 36 A HA -0.148 4.174 4.320 0.003 0.000 0.220 36 A C 2.448 180.042 177.584 0.017 0.000 1.177 36 A CA 2.523 54.569 52.037 0.016 0.000 0.636 36 A CB -1.139 17.861 19.000 -0.000 0.000 0.815 36 A HN 1.819 nan 8.150 nan 0.000 0.449 37 S N -0.226 115.482 115.700 0.013 0.000 2.419 37 S HA -0.051 4.421 4.470 0.003 0.000 0.235 37 S C 1.443 176.053 174.600 0.017 0.000 1.019 37 S CA 1.478 59.687 58.200 0.014 0.000 0.982 37 S CB -0.541 62.666 63.200 0.010 0.000 0.789 37 S HN 0.472 nan 8.310 nan 0.000 0.490 38 L N 0.735 121.967 121.223 0.016 0.000 2.607 38 L HA 0.492 4.834 4.340 0.003 0.000 0.228 38 L C 0.962 177.840 176.870 0.012 0.000 1.123 38 L CA -0.058 54.791 54.840 0.015 0.000 0.890 38 L CB -0.269 41.796 42.059 0.011 0.000 1.103 38 L HN 0.390 nan 8.230 nan 0.000 0.468 39 A N -0.740 122.091 122.820 0.017 0.000 2.346 39 A HA 0.507 4.829 4.320 0.003 0.000 0.313 39 A C -0.134 177.467 177.584 0.028 0.000 1.140 39 A CA -0.493 51.551 52.037 0.013 0.000 0.826 39 A CB 1.258 20.270 19.000 0.021 0.000 1.332 39 A HN 0.071 nan 8.150 nan 0.000 0.457 40 D N -0.805 119.608 120.400 0.022 0.000 2.469 40 D HA 0.194 4.836 4.640 0.003 0.000 0.240 40 D C 0.291 176.646 176.300 0.091 0.000 1.087 40 D CA 0.918 54.957 54.000 0.066 0.000 0.876 40 D CB 0.656 41.511 40.800 0.092 0.000 1.160 40 D HN 0.637 nan 8.370 nan 0.000 0.497 41 I N -2.115 118.473 120.570 0.030 0.000 3.074 41 I HA 0.520 4.692 4.170 0.003 0.000 0.310 41 I C -1.225 174.944 176.117 0.087 0.000 1.153 41 I CA -1.056 60.290 61.300 0.077 0.000 0.993 41 I CB 2.838 40.800 38.000 -0.064 0.000 1.237 41 I HN -0.325 nan 8.210 nan 0.000 0.443 42 H N 3.217 122.305 119.070 0.031 0.000 2.638 42 H HA 0.610 5.167 4.556 0.002 0.000 0.317 42 H C -1.584 173.750 175.328 0.009 0.000 1.006 42 H CA -0.579 55.472 56.048 0.005 0.000 1.222 42 H CB 1.476 31.249 29.762 0.018 0.000 1.419 42 H HN 0.702 nan 8.280 nan 0.000 0.489 43 L N 4.865 125.914 121.223 -0.289 0.000 2.292 43 L HA 0.386 4.728 4.340 0.003 0.000 0.284 43 L C -0.767 175.946 176.870 -0.261 0.000 1.065 43 L CA 0.003 54.701 54.840 -0.237 0.000 0.806 43 L CB 0.815 42.679 42.059 -0.325 0.000 1.175 43 L HN 0.663 nan 8.230 nan 0.000 0.431 44 E N 4.291 124.431 120.200 -0.100 0.000 2.256 44 E HA 0.678 5.030 4.350 0.003 0.000 0.267 44 E C -1.250 175.387 176.600 0.063 0.000 0.892 44 E CA -0.960 55.433 56.400 -0.012 0.000 0.775 44 E CB 1.982 31.672 29.700 -0.016 0.000 1.207 44 E HN 0.696 nan 8.360 nan 0.000 0.420 45 A N 2.287 125.146 122.820 0.066 0.000 2.303 45 A HA 0.423 4.745 4.320 0.003 0.000 0.320 45 A C -0.789 176.920 177.584 0.207 0.000 1.192 45 A CA -0.733 51.347 52.037 0.071 0.000 0.821 45 A CB 0.669 19.464 19.000 -0.341 0.000 1.188 45 A HN 0.416 nan 8.150 nan 0.000 0.492 46 D N 2.403 122.930 120.400 0.212 0.000 2.392 46 D HA 0.505 5.147 4.640 0.003 0.000 0.228 46 D C -0.776 175.680 176.300 0.261 0.000 1.074 46 D CA 0.377 54.536 54.000 0.265 0.000 0.838 46 D CB 1.086 42.039 40.800 0.256 0.000 1.067 46 D HN 0.435 nan 8.370 nan 0.000 0.511 47 I N 2.937 123.602 120.570 0.159 0.000 2.468 47 I HA 0.257 4.429 4.170 0.003 0.000 0.284 47 I C -0.643 175.367 176.117 -0.178 0.000 1.038 47 I CA -0.594 60.747 61.300 0.068 0.000 1.083 47 I CB 1.295 39.317 38.000 0.037 0.000 1.223 47 I HN 0.222 nan 8.210 nan 0.000 0.443 48 H N 3.266 122.442 119.070 0.176 0.000 2.865 48 H HA 0.682 5.240 4.556 0.003 0.000 0.372 48 H C -0.100 175.311 175.328 0.138 0.000 1.173 48 H CA -0.660 55.498 56.048 0.184 0.000 1.147 48 H CB 1.817 31.708 29.762 0.215 0.000 1.805 48 H HN 0.676 nan 8.280 nan 0.000 0.553 49 A N 2.446 125.437 122.820 0.286 0.000 2.477 49 A HA 0.327 4.649 4.320 0.003 0.000 0.246 49 A C -0.081 177.618 177.584 0.192 0.000 1.078 49 A CA -0.269 51.898 52.037 0.217 0.000 0.770 49 A CB -0.243 18.922 19.000 0.276 0.000 1.011 49 A HN 0.564 nan 8.150 nan 0.000 0.494 50 L N 1.431 122.735 121.223 0.134 0.000 2.488 50 L HA 0.313 4.655 4.340 0.003 0.000 0.249 50 L C 0.870 177.790 176.870 0.083 0.000 1.151 50 L CA -0.752 54.149 54.840 0.101 0.000 0.806 50 L CB 0.329 42.431 42.059 0.071 0.000 1.261 50 L HN 0.663 nan 8.230 nan 0.000 0.484 51 K N 0.553 120.989 120.400 0.060 0.000 2.436 51 K HA 0.007 4.329 4.320 0.003 0.000 0.275 51 K C 0.014 176.632 176.600 0.031 0.000 0.999 51 K CA 0.476 56.787 56.287 0.040 0.000 0.980 51 K CB -0.048 32.470 32.500 0.030 0.000 0.919 51 K HN 0.575 nan 8.250 nan 0.000 0.484 52 N N 1.032 119.743 118.700 0.018 0.000 2.735 52 N HA -0.267 4.474 4.740 0.003 0.000 0.248 52 N C -0.538 174.981 175.510 0.015 0.000 1.083 52 N CA 0.295 53.350 53.050 0.008 0.000 0.703 52 N CB -1.134 37.355 38.487 0.004 0.000 1.005 52 N HN 0.623 nan 8.380 nan 0.000 0.550 53 N N 1.282 120.004 118.700 0.036 0.000 2.458 53 N HA 0.006 4.748 4.740 0.003 0.000 0.258 53 N C -1.288 174.232 175.510 0.017 0.000 1.219 53 N CA -0.789 52.294 53.050 0.055 0.000 0.902 53 N CB 0.797 39.358 38.487 0.123 0.000 1.076 53 N HN 0.104 nan 8.380 nan 0.000 0.455 54 P HA 0.093 nan 4.420 nan 0.000 0.249 54 P C -0.600 176.620 177.300 -0.133 0.000 1.229 54 P CA 0.611 63.679 63.100 -0.053 0.000 0.788 54 P CB 0.117 31.793 31.700 -0.040 0.000 1.072 55 N N -0.364 118.244 118.700 -0.154 0.000 2.282 55 N HA 0.316 5.058 4.740 0.003 0.000 0.240 55 N C 0.888 176.337 175.510 -0.101 0.000 1.182 55 N CA 0.362 53.203 53.050 -0.347 0.000 0.874 55 N CB 0.499 38.407 38.487 -0.966 0.000 1.126 55 N HN 0.009 nan 8.380 nan 0.000 0.516 56 G N 0.285 109.048 108.800 -0.062 0.000 2.176 56 G HA2 -0.291 3.671 3.960 0.003 0.000 0.253 56 G HA3 -0.291 3.671 3.960 0.003 0.000 0.253 56 G C -0.186 174.591 174.900 -0.206 0.000 0.979 56 G CA -0.379 44.638 45.100 -0.140 0.000 0.641 56 G HN 0.279 nan 8.290 nan 0.000 0.530 57 F N 2.092 122.017 119.950 -0.041 0.000 2.420 57 F HA 0.487 5.016 4.527 0.003 0.000 0.352 57 F C -1.398 174.320 175.800 -0.137 0.000 1.108 57 F CA -2.068 55.915 58.000 -0.029 0.000 1.162 57 F CB 1.300 40.374 39.000 0.124 0.000 1.118 57 F HN -0.125 nan 8.300 nan 0.000 0.510 58 P HA -0.019 nan 4.420 nan 0.000 0.272 58 P C -0.576 176.685 177.300 -0.065 0.000 1.223 58 P CA -0.487 62.429 63.100 -0.308 0.000 0.784 58 P CB 0.479 31.750 31.700 -0.714 0.000 0.923 59 E N 1.238 121.444 120.200 0.011 0.000 2.558 59 E HA 0.087 4.439 4.350 0.003 0.000 0.255 59 E C 1.034 177.753 176.600 0.197 0.000 0.968 59 E CA 0.994 57.456 56.400 0.104 0.000 0.939 59 E CB -0.712 29.030 29.700 0.070 0.000 0.921 59 E HN 0.757 nan 8.360 nan 0.000 0.477 60 G N 3.838 112.795 108.800 0.261 0.000 2.241 60 G HA2 -0.296 3.666 3.960 0.003 0.000 0.244 60 G HA3 -0.296 3.666 3.960 0.003 0.000 0.244 60 G C 0.007 175.221 174.900 0.524 0.000 0.998 60 G CA 0.031 45.314 45.100 0.306 0.000 0.621 60 G HN 0.503 nan 8.290 nan 0.000 0.519 61 F N 0.398 120.535 119.950 0.312 0.000 2.553 61 F HA 0.512 5.041 4.527 0.004 0.000 0.356 61 F C 0.986 177.058 175.800 0.453 0.000 1.142 61 F CA -1.370 56.864 58.000 0.390 0.000 1.322 61 F CB 0.247 39.503 39.000 0.428 0.000 1.126 61 F HN 0.234 nan 8.300 nan 0.000 0.599 62 W N 5.583 127.062 121.300 0.297 0.000 2.181 62 W HA 0.203 4.864 4.660 0.002 0.000 0.335 62 W C -0.658 175.866 176.519 0.008 0.000 1.310 62 W CA -1.031 56.309 57.345 -0.007 0.000 1.226 62 W CB 0.336 29.740 29.460 -0.094 0.000 1.155 62 W HN 0.145 nan 8.180 nan 0.000 0.565 63 M N 9.703 128.867 119.600 -0.727 0.000 2.094 63 M HA 0.226 4.708 4.480 0.003 0.000 0.348 63 M C -2.091 173.435 176.300 -1.289 0.000 1.267 63 M CA -2.341 52.448 55.300 -0.851 0.000 1.125 63 M CB 0.082 32.364 32.600 -0.531 0.000 1.527 63 M HN 0.218 nan 8.290 nan 0.000 0.447 64 P HA 0.339 nan 4.420 nan 0.000 0.285 64 P C -0.773 176.238 177.300 -0.481 0.000 1.285 64 P CA -0.307 62.154 63.100 -1.065 0.000 0.854 64 P CB 1.093 32.561 31.700 -0.387 0.000 1.180 65 Y N -3.230 116.847 120.300 -0.372 0.000 4.409 65 Y HA -0.226 4.326 4.550 0.004 0.000 0.228 65 Y C 0.477 176.187 175.900 -0.317 0.000 1.108 65 Y CA 0.213 58.157 58.100 -0.259 0.000 1.955 65 Y CB -2.411 35.863 38.460 -0.310 0.000 1.615 65 Y HN 0.199 nan 8.280 nan 0.000 0.665 66 L N 0.291 121.378 121.223 -0.226 0.000 2.395 66 L HA 0.353 4.695 4.340 0.003 0.000 0.269 66 L C 0.858 177.508 176.870 -0.366 0.000 1.133 66 L CA -0.180 54.431 54.840 -0.381 0.000 0.812 66 L CB 0.884 42.614 42.059 -0.548 0.000 1.125 66 L HN 0.006 nan 8.230 nan 0.000 0.452 67 T N 3.819 118.168 114.554 -0.342 0.000 2.744 67 T HA 0.546 4.898 4.350 0.003 0.000 0.291 67 T C -0.050 174.418 174.700 -0.388 0.000 0.957 67 T CA -0.124 61.798 62.100 -0.296 0.000 1.002 67 T CB 0.362 69.097 68.868 -0.222 0.000 0.919 67 T HN 0.275 nan 8.240 nan 0.000 0.468 68 I N 3.006 123.353 120.570 -0.372 0.000 2.466 68 I HA 0.515 4.687 4.170 0.003 0.000 0.279 68 I C 0.307 176.328 176.117 -0.160 0.000 1.033 68 I CA -0.984 60.090 61.300 -0.376 0.000 1.123 68 I CB 1.217 38.852 38.000 -0.608 0.000 1.237 68 I HN 0.610 nan 8.210 nan 0.000 0.460 69 A N 6.341 129.129 122.820 -0.054 0.000 2.293 69 A HA 0.774 5.096 4.320 0.003 0.000 0.302 69 A C -0.978 176.726 177.584 0.200 0.000 1.119 69 A CA -0.205 51.859 52.037 0.045 0.000 0.823 69 A CB 0.643 19.698 19.000 0.092 0.000 1.097 69 A HN 0.693 nan 8.150 nan 0.000 0.491 70 Y N -0.991 119.391 120.300 0.137 0.000 2.570 70 Y HA 0.787 5.338 4.550 0.002 0.000 0.345 70 Y C -0.547 175.440 175.900 0.145 0.000 1.014 70 Y CA -1.129 57.110 58.100 0.232 0.000 1.063 70 Y CB 1.501 40.142 38.460 0.301 0.000 1.272 70 Y HN 0.675 nan 8.280 nan 0.000 0.477 71 E N 2.768 123.155 120.200 0.311 0.000 2.241 71 E HA 0.471 4.822 4.350 0.003 0.000 0.263 71 E C -2.347 174.433 176.600 0.301 0.000 0.882 71 E CA -0.971 55.554 56.400 0.208 0.000 0.769 71 E CB 1.836 31.602 29.700 0.111 0.000 1.185 71 E HN 0.773 nan 8.360 nan 0.000 0.415 72 L N 4.859 126.285 121.223 0.338 0.000 2.305 72 L HA 0.486 4.828 4.340 0.003 0.000 0.284 72 L C -1.237 175.853 176.870 0.365 0.000 1.013 72 L CA -0.281 54.769 54.840 0.350 0.000 0.819 72 L CB 1.221 43.472 42.059 0.320 0.000 1.227 72 L HN 0.462 nan 8.230 nan 0.000 0.417 73 K N 3.987 124.569 120.400 0.303 0.000 2.463 73 K HA 0.351 4.673 4.320 0.003 0.000 0.255 73 K C -0.951 175.600 176.600 -0.082 0.000 0.942 73 K CA -0.648 55.724 56.287 0.142 0.000 0.814 73 K CB 1.091 33.625 32.500 0.057 0.000 1.122 73 K HN 0.629 nan 8.250 nan 0.000 0.425 74 N N 3.019 121.512 118.700 -0.346 0.000 2.401 74 N HA -0.006 4.736 4.740 0.003 0.000 0.255 74 N C 0.447 175.676 175.510 -0.467 0.000 1.110 74 N CA 0.135 52.654 53.050 -0.884 0.000 0.949 74 N CB 1.364 39.369 38.487 -0.803 0.000 1.110 74 N HN 0.732 nan 8.380 nan 0.000 0.490 75 T N -0.207 114.109 114.554 -0.398 0.000 3.113 75 T HA 0.027 4.379 4.350 0.003 0.000 0.256 75 T C 0.776 175.361 174.700 -0.193 0.000 1.131 75 T CA 0.457 62.424 62.100 -0.222 0.000 1.074 75 T CB 0.259 69.036 68.868 -0.152 0.000 0.944 75 T HN 0.305 nan 8.240 nan 0.000 0.516 76 D N 2.411 122.670 120.400 -0.235 0.000 2.110 76 D HA -0.052 4.590 4.640 0.003 0.000 0.202 76 D C 2.514 178.718 176.300 -0.160 0.000 0.975 76 D CA 2.061 55.960 54.000 -0.170 0.000 0.839 76 D CB -0.470 40.236 40.800 -0.157 0.000 0.996 76 D HN 0.662 nan 8.370 nan 0.000 0.464 77 T N -3.103 111.327 114.554 -0.207 0.000 3.035 77 T HA 0.292 4.644 4.350 0.003 0.000 0.259 77 T C 1.756 176.344 174.700 -0.186 0.000 1.078 77 T CA 1.202 63.188 62.100 -0.190 0.000 1.132 77 T CB 0.573 69.303 68.868 -0.230 0.000 0.900 77 T HN 0.245 nan 8.240 nan 0.000 0.480 78 G N 1.445 110.121 108.800 -0.206 0.000 2.194 78 G HA2 -0.025 3.937 3.960 0.003 0.000 0.236 78 G HA3 -0.025 3.937 3.960 0.003 0.000 0.236 78 G C 0.349 175.135 174.900 -0.190 0.000 0.987 78 G CA -0.054 44.948 45.100 -0.164 0.000 0.635 78 G HN 1.210 nan 8.290 nan 0.000 0.520 79 A N 0.110 122.734 122.820 -0.326 0.000 2.511 79 A HA 0.618 4.940 4.320 0.003 0.000 0.242 79 A C 0.291 177.755 177.584 -0.199 0.000 1.069 79 A CA 0.690 52.438 52.037 -0.482 0.000 0.763 79 A CB 0.122 18.379 19.000 -1.239 0.000 1.001 79 A HN 0.944 nan 8.150 nan 0.000 0.498 80 I N 2.141 122.767 120.570 0.092 0.000 2.533 80 I HA 0.435 4.607 4.170 0.003 0.000 0.290 80 I C -0.184 176.182 176.117 0.414 0.000 1.056 80 I CA -0.579 60.884 61.300 0.272 0.000 1.057 80 I CB 2.384 40.456 38.000 0.119 0.000 1.240 80 I HN 0.885 nan 8.210 nan 0.000 0.423 81 K N 5.258 125.866 120.400 0.347 0.000 2.512 81 K HA 0.830 5.152 4.320 0.003 0.000 0.263 81 K C -1.282 175.346 176.600 0.047 0.000 0.966 81 K CA -1.171 55.197 56.287 0.134 0.000 0.851 81 K CB 2.606 35.061 32.500 -0.076 0.000 1.395 81 K HN 0.453 nan 8.250 nan 0.000 0.440 82 R N 0.002 120.444 120.500 -0.097 0.000 2.795 82 R HA 0.733 5.075 4.340 0.003 0.000 0.275 82 R C -0.817 175.155 176.300 -0.547 0.000 0.981 82 R CA -0.871 55.044 56.100 -0.308 0.000 0.917 82 R CB 2.429 32.623 30.300 -0.177 0.000 1.202 82 R HN 0.965 nan 8.270 nan 0.000 0.469 83 G N -0.255 107.890 108.800 -1.092 0.000 2.490 83 G HA2 0.425 4.387 3.960 0.003 0.000 0.308 83 G HA3 0.425 4.387 3.960 0.003 0.000 0.308 83 G C -1.385 173.147 174.900 -0.613 0.000 1.286 83 G CA -0.435 44.186 45.100 -0.798 0.000 0.825 83 G HN 0.560 nan 8.290 nan 0.000 0.479 84 T N -1.526 112.957 114.554 -0.118 0.000 2.900 84 T HA 0.736 5.088 4.350 0.003 0.000 0.295 84 T C -0.321 174.500 174.700 0.201 0.000 1.044 84 T CA -0.701 61.429 62.100 0.051 0.000 0.995 84 T CB 1.664 70.525 68.868 -0.011 0.000 1.072 84 T HN 0.511 nan 8.240 nan 0.000 0.473 85 L N 2.338 123.643 121.223 0.136 0.000 2.399 85 L HA 0.591 4.933 4.340 0.003 0.000 0.266 85 L C 0.335 177.248 176.870 0.072 0.000 1.114 85 L CA -1.040 53.841 54.840 0.068 0.000 0.804 85 L CB 1.140 43.177 42.059 -0.036 0.000 1.146 85 L HN 0.459 nan 8.230 nan 0.000 0.451 86 M N 2.587 122.235 119.600 0.080 0.000 2.602 86 M HA 0.462 4.944 4.480 0.003 0.000 0.312 86 M C -2.562 173.781 176.300 0.071 0.000 1.181 86 M CA -2.095 53.256 55.300 0.085 0.000 0.910 86 M CB 2.126 34.742 32.600 0.027 0.000 1.723 86 M HN 0.196 nan 8.290 nan 0.000 0.459 87 P HA 0.400 nan 4.420 nan 0.000 0.276 87 P C -1.321 175.815 177.300 -0.273 0.000 1.230 87 P CA -0.157 62.841 63.100 -0.170 0.000 0.776 87 P CB 0.691 32.361 31.700 -0.050 0.000 0.888 88 M N 1.316 120.607 119.600 -0.516 0.000 2.949 88 M HA 0.615 5.097 4.480 0.003 0.000 0.270 88 M C -1.940 173.956 176.300 -0.674 0.000 1.221 88 M CA -1.208 53.794 55.300 -0.495 0.000 0.818 88 M CB 1.951 34.318 32.600 -0.388 0.000 1.635 88 M HN 0.047 nan 8.290 nan 0.000 0.492 89 V N 0.935 120.606 119.914 -0.405 0.000 2.709 89 V HA 0.980 5.102 4.120 0.003 0.000 0.308 89 V C -0.910 175.138 176.094 -0.077 0.000 1.062 89 V CA -0.048 62.085 62.300 -0.279 0.000 0.901 89 V CB 1.821 33.490 31.823 -0.258 0.000 1.003 89 V HN 1.173 nan 8.190 nan 0.000 0.425 90 A N 3.664 126.507 122.820 0.039 0.000 2.312 90 A HA 0.649 4.971 4.320 0.003 0.000 0.310 90 A C 0.782 178.339 177.584 -0.045 0.000 1.139 90 A CA 0.148 52.193 52.037 0.013 0.000 0.886 90 A CB 0.957 19.970 19.000 0.022 0.000 1.350 90 A HN 0.965 nan 8.150 nan 0.000 0.479 91 D N -0.292 120.077 120.400 -0.053 0.000 2.263 91 D HA -0.168 4.474 4.640 0.003 0.000 0.208 91 D C 0.448 176.713 176.300 -0.058 0.000 0.971 91 D CA 1.527 55.494 54.000 -0.055 0.000 0.867 91 D CB -0.184 40.586 40.800 -0.050 0.000 0.929 91 D HN 0.548 nan 8.370 nan 0.000 0.492 92 D N -0.711 119.650 120.400 -0.064 0.000 2.363 92 D HA 0.313 4.955 4.640 0.003 0.000 0.214 92 D C 1.015 177.276 176.300 -0.066 0.000 1.093 92 D CA 0.085 54.047 54.000 -0.064 0.000 0.837 92 D CB 0.269 41.027 40.800 -0.069 0.000 0.948 92 D HN 0.351 nan 8.370 nan 0.000 0.507 93 G N 0.757 109.510 108.800 -0.077 0.000 2.354 93 G HA2 0.046 4.008 3.960 0.003 0.000 0.582 93 G HA3 0.046 4.008 3.960 0.003 0.000 0.582 93 G C -3.204 171.587 174.900 -0.180 0.000 1.316 93 G CA -0.859 44.170 45.100 -0.118 0.000 0.995 93 G HN 0.039 nan 8.290 nan 0.000 0.573 94 P HA 0.420 nan 4.420 nan 0.000 0.274 94 P C -0.561 176.122 177.300 -1.028 0.000 1.231 94 P CA 0.321 62.847 63.100 -0.956 0.000 0.790 94 P CB 1.132 31.880 31.700 -1.587 0.000 0.951 95 H N -1.044 117.396 119.070 -1.050 0.000 2.863 95 H HA 0.346 4.904 4.556 0.003 0.000 0.274 95 H C -1.610 173.476 175.328 -0.402 0.000 1.457 95 H CA -0.658 55.098 56.048 -0.487 0.000 1.151 95 H CB -0.069 29.577 29.762 -0.193 0.000 1.844 95 H HN 0.258 nan 8.280 nan 0.000 0.562 96 Y N -0.551 119.807 120.300 0.097 0.000 2.393 96 Y HA 0.655 5.206 4.550 0.002 0.000 0.341 96 Y C 0.737 176.623 175.900 -0.024 0.000 0.988 96 Y CA 0.133 58.214 58.100 -0.032 0.000 1.078 96 Y CB 2.415 40.840 38.460 -0.058 0.000 1.203 96 Y HN 1.017 nan 8.280 nan 0.000 0.453 97 G N 0.313 109.132 108.800 0.031 0.000 2.649 97 G HA2 0.801 4.763 3.960 0.003 0.000 0.290 97 G HA3 0.801 4.763 3.960 0.003 0.000 0.290 97 G C -2.043 172.752 174.900 -0.175 0.000 1.426 97 G CA -0.665 44.366 45.100 -0.116 0.000 0.794 97 G HN 0.852 nan 8.290 nan 0.000 0.483 98 A N 0.277 122.874 122.820 -0.372 0.000 2.555 98 A HA 0.679 5.001 4.320 0.003 0.000 0.297 98 A C -1.115 176.342 177.584 -0.211 0.000 1.060 98 A CA -0.819 51.104 52.037 -0.190 0.000 0.710 98 A CB 1.363 20.312 19.000 -0.085 0.000 1.282 98 A HN 0.511 nan 8.150 nan 0.000 0.399 99 N N 1.022 119.729 118.700 0.013 0.000 2.497 99 N HA 0.529 5.270 4.740 0.003 0.000 0.271 99 N C -0.728 174.769 175.510 -0.021 0.000 1.142 99 N CA 0.391 53.479 53.050 0.063 0.000 0.965 99 N CB 0.721 39.276 38.487 0.114 0.000 1.077 99 N HN 0.582 nan 8.380 nan 0.000 0.462 100 I N 0.968 121.499 120.570 -0.064 0.000 2.533 100 I HA 0.335 4.507 4.170 0.003 0.000 0.290 100 I C -0.089 175.956 176.117 -0.120 0.000 1.056 100 I CA -1.136 60.094 61.300 -0.117 0.000 1.057 100 I CB 1.929 39.801 38.000 -0.214 0.000 1.240 100 I HN 0.370 nan 8.210 nan 0.000 0.423 101 A N 7.008 129.758 122.820 -0.118 0.000 2.409 101 A HA 0.542 4.864 4.320 0.003 0.000 0.267 101 A C 0.419 177.908 177.584 -0.159 0.000 1.127 101 A CA -0.053 51.926 52.037 -0.097 0.000 0.795 101 A CB 0.555 19.514 19.000 -0.069 0.000 1.061 101 A HN 0.748 nan 8.150 nan 0.000 0.502 102 M N 1.262 120.810 119.600 -0.085 0.000 3.178 102 M HA 0.142 4.624 4.480 0.003 0.000 0.175 102 M C 1.536 177.918 176.300 0.138 0.000 1.704 102 M CA 0.654 55.925 55.300 -0.047 0.000 1.550 102 M CB -1.659 30.802 32.600 -0.232 0.000 0.891 102 M HN 0.781 nan 8.290 nan 0.000 0.568 103 E N 1.113 121.415 120.200 0.171 0.000 2.160 103 E HA -0.131 4.221 4.350 0.003 0.000 0.195 103 E C 1.641 178.314 176.600 0.121 0.000 0.991 103 E CA 1.258 57.760 56.400 0.169 0.000 0.810 103 E CB -0.226 29.569 29.700 0.158 0.000 0.742 103 E HN 0.376 nan 8.360 nan 0.000 0.466 104 K N 0.927 121.380 120.400 0.088 0.000 2.486 104 K HA -0.019 4.303 4.320 0.003 0.000 0.194 104 K C 0.350 176.988 176.600 0.063 0.000 1.033 104 K CA 0.127 56.452 56.287 0.064 0.000 1.004 104 K CB 0.103 32.628 32.500 0.042 0.000 0.798 104 K HN 0.158 nan 8.250 nan 0.000 0.495 105 D N 1.469 121.920 120.400 0.084 0.000 2.458 105 D HA -0.044 4.598 4.640 0.003 0.000 0.243 105 D C 0.318 176.696 176.300 0.131 0.000 1.146 105 D CA 0.405 54.460 54.000 0.091 0.000 0.877 105 D CB 1.002 41.888 40.800 0.142 0.000 1.176 105 D HN -0.011 nan 8.370 nan 0.000 0.461 106 K N 2.838 123.295 120.400 0.096 0.000 2.025 106 K HA -0.107 4.215 4.320 0.003 0.000 0.207 106 K C 1.945 178.606 176.600 0.102 0.000 1.049 106 K CA 1.071 57.408 56.287 0.083 0.000 0.933 106 K CB 0.170 32.703 32.500 0.056 0.000 0.714 106 K HN 0.372 nan 8.250 nan 0.000 0.438 107 K N 0.470 120.953 120.400 0.138 0.000 2.283 107 K HA 0.010 4.332 4.320 0.003 0.000 0.202 107 K C 0.902 177.566 176.600 0.108 0.000 1.048 107 K CA 0.644 57.004 56.287 0.122 0.000 0.948 107 K CB -0.169 32.418 32.500 0.146 0.000 0.742 107 K HN 0.356 nan 8.250 nan 0.000 0.458 108 G N -0.373 108.532 108.800 0.175 0.000 2.782 108 G HA2 -0.102 3.860 3.960 0.003 0.000 0.228 108 G HA3 -0.102 3.860 3.960 0.003 0.000 0.228 108 G C 0.509 175.399 174.900 -0.016 0.000 1.372 108 G CA -0.112 45.061 45.100 0.122 0.000 0.862 108 G HN 0.507 nan 8.290 nan 0.000 0.547 109 G N -2.445 106.306 108.800 -0.082 0.000 2.179 109 G HA2 -0.085 3.877 3.960 0.003 0.000 0.260 109 G HA3 -0.085 3.877 3.960 0.003 0.000 0.260 109 G C 0.492 175.168 174.900 -0.373 0.000 0.977 109 G CA 1.060 46.000 45.100 -0.267 0.000 0.641 109 G HN 1.622 nan 8.290 nan 0.000 0.533 110 F N 2.181 122.191 119.950 0.100 0.000 2.983 110 F HA 0.544 5.074 4.527 0.005 0.000 0.307 110 F C 1.587 177.519 175.800 0.221 0.000 1.218 110 F CA -0.338 57.773 58.000 0.184 0.000 1.323 110 F CB 0.439 39.501 39.000 0.104 0.000 0.989 110 F HN 0.305 nan 8.300 nan 0.000 0.509 111 G N -0.108 108.885 108.800 0.323 0.000 2.510 111 G HA2 0.372 4.334 3.960 0.003 0.000 0.280 111 G HA3 0.372 4.334 3.960 0.003 0.000 0.280 111 G C -0.214 174.964 174.900 0.463 0.000 1.386 111 G CA -0.604 44.696 45.100 0.333 0.000 1.047 111 G HN -0.064 nan 8.290 nan 0.000 0.527 112 V N 0.443 120.536 119.914 0.299 0.000 2.720 112 V HA 0.439 4.561 4.120 0.003 0.000 0.307 112 V C 1.154 177.380 176.094 0.221 0.000 1.071 112 V CA 1.774 64.191 62.300 0.194 0.000 1.199 112 V CB 0.107 31.934 31.823 0.008 0.000 0.900 112 V HN 1.501 nan 8.190 nan 0.000 0.494 113 G N 4.755 113.711 108.800 0.259 0.000 2.345 113 G HA2 0.066 4.028 3.960 0.003 0.000 0.285 113 G HA3 0.066 4.028 3.960 0.003 0.000 0.285 113 G C -1.313 173.653 174.900 0.111 0.000 1.297 113 G CA -0.902 44.273 45.100 0.124 0.000 0.875 113 G HN 0.524 nan 8.290 nan 0.000 0.506 114 N N 0.149 118.793 118.700 -0.093 0.000 2.434 114 N HA 0.549 5.291 4.740 0.003 0.000 0.272 114 N C -1.407 173.880 175.510 -0.373 0.000 1.040 114 N CA 0.223 53.193 53.050 -0.133 0.000 0.956 114 N CB 1.386 39.809 38.487 -0.108 0.000 1.108 114 N HN 0.375 nan 8.380 nan 0.000 0.481 115 Y N 0.252 120.337 120.300 -0.358 0.000 2.524 115 Y HA 0.292 4.844 4.550 0.003 0.000 0.344 115 Y C 0.313 176.109 175.900 -0.173 0.000 1.012 115 Y CA -0.774 57.108 58.100 -0.364 0.000 1.068 115 Y CB 1.784 39.767 38.460 -0.795 0.000 1.249 115 Y HN 0.325 nan 8.280 nan 0.000 0.468 116 E N 2.453 122.703 120.200 0.083 0.000 2.171 116 E HA 0.487 4.839 4.350 0.003 0.000 0.271 116 E C -1.669 175.072 176.600 0.235 0.000 0.916 116 E CA -0.969 55.520 56.400 0.148 0.000 0.774 116 E CB 2.321 32.066 29.700 0.075 0.000 1.128 116 E HN 0.329 nan 8.360 nan 0.000 0.403 117 L N 2.104 123.487 121.223 0.266 0.000 2.362 117 L HA 0.489 4.831 4.340 0.003 0.000 0.275 117 L C -1.079 175.865 176.870 0.123 0.000 0.998 117 L CA -0.042 54.922 54.840 0.206 0.000 0.820 117 L CB 2.157 44.296 42.059 0.134 0.000 1.270 117 L HN 0.390 nan 8.230 nan 0.000 0.415 118 T N 5.086 119.707 114.554 0.111 0.000 2.824 118 T HA 0.576 4.928 4.350 0.003 0.000 0.282 118 T C -0.963 173.866 174.700 0.215 0.000 0.993 118 T CA -0.088 62.075 62.100 0.106 0.000 0.967 118 T CB 0.641 69.577 68.868 0.112 0.000 0.960 118 T HN 0.208 nan 8.240 nan 0.000 0.441 119 F N 2.576 122.640 119.950 0.191 0.000 2.420 119 F HA 0.425 4.954 4.527 0.003 0.000 0.342 119 F C -0.103 175.729 175.800 0.054 0.000 1.113 119 F CA -2.107 55.965 58.000 0.121 0.000 1.059 119 F CB 0.831 39.882 39.000 0.084 0.000 1.128 119 F HN 0.563 nan 8.300 nan 0.000 0.475 120 Y N 4.817 125.164 120.300 0.078 0.000 2.356 120 Y HA 0.655 5.206 4.550 0.002 0.000 0.334 120 Y C -0.952 174.826 175.900 -0.203 0.000 0.958 120 Y CA -0.709 57.340 58.100 -0.084 0.000 1.196 120 Y CB 0.599 39.035 38.460 -0.040 0.000 1.137 120 Y HN 0.450 nan 8.280 nan 0.000 0.485 121 I N 5.655 125.790 120.570 -0.725 0.000 2.378 121 I HA 0.391 4.563 4.170 0.003 0.000 0.291 121 I C -0.554 175.205 176.117 -0.597 0.000 0.992 121 I CA -0.422 60.435 61.300 -0.739 0.000 1.154 121 I CB 1.865 39.315 38.000 -0.916 0.000 1.315 121 I HN 0.518 nan 8.210 nan 0.000 0.448 122 S N 4.041 119.499 115.700 -0.404 0.000 2.566 122 S HA 0.421 4.893 4.470 0.003 0.000 0.298 122 S C -0.506 173.963 174.600 -0.218 0.000 1.083 122 S CA -0.915 57.143 58.200 -0.237 0.000 0.978 122 S CB 1.767 64.770 63.200 -0.327 0.000 1.073 122 S HN 0.766 nan 8.310 nan 0.000 0.491 123 N N 1.037 119.480 118.700 -0.428 0.000 2.381 123 N HA 0.279 5.021 4.740 0.003 0.000 0.254 123 N C -2.419 172.629 175.510 -0.769 0.000 1.264 123 N CA -1.307 51.198 53.050 -0.908 0.000 0.942 123 N CB -0.337 37.323 38.487 -1.378 0.000 1.190 123 N HN 0.116 nan 8.380 nan 0.000 0.495 124 P HA -0.081 nan 4.420 nan 0.000 0.228 124 P C 0.383 177.481 177.300 -0.336 0.000 1.151 124 P CA 1.083 63.780 63.100 -0.671 0.000 0.770 124 P CB 0.083 31.207 31.700 -0.959 0.000 0.786 125 E N -0.028 119.956 120.200 -0.359 0.000 2.153 125 E HA -0.193 4.159 4.350 0.003 0.000 0.194 125 E C 1.899 178.449 176.600 -0.083 0.000 0.988 125 E CA 0.852 57.182 56.400 -0.117 0.000 0.811 125 E CB -0.286 29.373 29.700 -0.068 0.000 0.746 125 E HN 0.295 nan 8.360 nan 0.000 0.466 126 K N 0.820 121.143 120.400 -0.128 0.000 2.160 126 K HA -0.184 4.137 4.320 0.003 0.000 0.206 126 K C 1.515 178.093 176.600 -0.037 0.000 1.047 126 K CA 1.229 57.466 56.287 -0.083 0.000 0.930 126 K CB 0.123 32.553 32.500 -0.116 0.000 0.720 126 K HN 0.105 nan 8.250 nan 0.000 0.450 127 Q N -1.267 118.522 119.800 -0.018 0.000 2.204 127 Q HA 0.123 4.465 4.340 0.003 0.000 0.209 127 Q C 0.289 176.338 176.000 0.082 0.000 0.861 127 Q CA 0.338 56.180 55.803 0.065 0.000 0.971 127 Q CB 1.279 30.108 28.738 0.153 0.000 1.095 127 Q HN 0.529 nan 8.270 nan 0.000 0.486 128 G N 1.242 110.061 108.800 0.032 0.000 2.141 128 G HA2 -0.299 3.663 3.960 0.003 0.000 0.242 128 G HA3 -0.299 3.663 3.960 0.003 0.000 0.242 128 G C -0.293 174.594 174.900 -0.022 0.000 0.982 128 G CA -0.363 44.744 45.100 0.012 0.000 0.662 128 G HN 0.418 nan 8.290 nan 0.000 0.527 129 F N 2.256 122.082 119.950 -0.206 0.000 2.438 129 F HA 0.588 5.116 4.527 0.003 0.000 0.356 129 F C 0.972 176.735 175.800 -0.061 0.000 1.099 129 F CA 0.413 58.259 58.000 -0.257 0.000 1.185 129 F CB 0.872 39.646 39.000 -0.376 0.000 1.115 129 F HN 0.212 nan 8.300 nan 0.000 0.526 130 G N 5.438 114.039 108.800 -0.331 0.000 2.488 130 G HA2 0.547 4.509 3.960 0.003 0.000 0.318 130 G HA3 0.547 4.509 3.960 0.003 0.000 0.318 130 G C -1.187 173.701 174.900 -0.020 0.000 1.188 130 G CA -0.920 44.113 45.100 -0.112 0.000 0.944 130 G HN 0.680 nan 8.290 nan 0.000 0.495 131 R N -0.242 120.317 120.500 0.099 0.000 2.513 131 R HA 0.226 4.568 4.340 0.003 0.000 0.301 131 R C -0.571 175.806 176.300 0.127 0.000 0.968 131 R CA -0.709 55.464 56.100 0.121 0.000 0.872 131 R CB 1.464 31.833 30.300 0.115 0.000 1.177 131 R HN 0.699 nan 8.270 nan 0.000 0.444 132 H N 1.612 120.650 119.070 -0.054 0.000 3.034 132 H HA -0.001 4.557 4.556 0.003 0.000 0.324 132 H C 1.010 176.311 175.328 -0.045 0.000 1.015 132 H CA 0.164 56.181 56.048 -0.052 0.000 1.429 132 H CB 1.120 30.846 29.762 -0.059 0.000 1.429 132 H HN 0.360 nan 8.280 nan 0.000 0.585 133 V N 0.038 119.978 119.914 0.044 0.000 3.252 133 V HA 0.037 4.158 4.120 0.003 0.000 0.320 133 V C 0.477 176.569 176.094 -0.003 0.000 1.459 133 V CA -0.573 61.734 62.300 0.013 0.000 1.095 133 V CB 0.323 32.147 31.823 0.002 0.000 0.997 133 V HN 0.699 nan 8.190 nan 0.000 0.469 134 D N 0.325 120.720 120.400 -0.008 0.000 2.363 134 D HA -0.023 4.619 4.640 0.003 0.000 0.240 134 D C 0.872 177.171 176.300 -0.001 0.000 1.236 134 D CA 0.102 54.094 54.000 -0.015 0.000 0.927 134 D CB 1.819 42.602 40.800 -0.029 0.000 1.150 134 D HN 0.346 nan 8.370 nan 0.000 0.458 135 E N -0.193 120.002 120.200 -0.007 0.000 2.072 135 E HA -0.214 4.138 4.350 0.003 0.000 0.191 135 E C 1.439 178.037 176.600 -0.003 0.000 0.985 135 E CA 1.171 57.567 56.400 -0.006 0.000 0.801 135 E CB 0.198 29.893 29.700 -0.009 0.000 0.750 135 E HN 0.463 nan 8.360 nan 0.000 0.452 136 E N -0.783 119.418 120.200 0.002 0.000 2.076 136 E HA -0.087 4.264 4.350 0.003 0.000 0.190 136 E C 1.794 178.400 176.600 0.010 0.000 0.979 136 E CA 1.746 58.148 56.400 0.004 0.000 0.807 136 E CB 0.178 29.881 29.700 0.005 0.000 0.761 136 E HN 0.330 nan 8.360 nan 0.000 0.454 137 T N -2.916 111.660 114.554 0.037 0.000 3.043 137 T HA 0.338 4.690 4.350 0.003 0.000 0.272 137 T C 0.906 175.636 174.700 0.050 0.000 0.990 137 T CA -0.062 62.069 62.100 0.051 0.000 0.897 137 T CB 0.311 69.265 68.868 0.143 0.000 1.111 137 T HN 0.094 nan 8.240 nan 0.000 0.529 138 G N 1.602 110.429 108.800 0.045 0.000 2.606 138 G HA2 0.524 4.486 3.960 0.003 0.000 0.252 138 G HA3 0.524 4.486 3.960 0.003 0.000 0.252 138 G C -0.203 174.684 174.900 -0.023 0.000 1.206 138 G CA 0.036 45.159 45.100 0.038 0.000 0.861 138 G HN 0.985 nan 8.290 nan 0.000 0.561 139 V N -1.507 118.380 119.914 -0.044 0.000 3.102 139 V HA 0.942 5.064 4.120 0.003 0.000 0.312 139 V C 0.681 176.703 176.094 -0.120 0.000 1.135 139 V CA -0.349 61.891 62.300 -0.101 0.000 1.022 139 V CB 1.340 33.071 31.823 -0.153 0.000 1.056 139 V HN 1.165 nan 8.190 nan 0.000 0.436 140 G N 1.003 109.715 108.800 -0.146 0.000 2.667 140 G HA2 0.330 4.292 3.960 0.003 0.000 0.250 140 G HA3 0.330 4.292 3.960 0.003 0.000 0.250 140 G C -0.140 174.637 174.900 -0.204 0.000 1.212 140 G CA -0.726 44.293 45.100 -0.136 0.000 0.874 140 G HN 0.948 nan 8.290 nan 0.000 0.561 141 K N -0.534 119.795 120.400 -0.118 0.000 2.319 141 K HA 0.039 4.361 4.320 0.003 0.000 0.265 141 K C -0.464 176.075 176.600 -0.103 0.000 1.000 141 K CA 0.182 56.422 56.287 -0.078 0.000 0.943 141 K CB 0.856 33.359 32.500 0.004 0.000 0.950 141 K HN 0.501 nan 8.250 nan 0.000 0.485 142 W N 2.899 124.169 121.300 -0.049 0.000 2.202 142 W HA 0.116 4.779 4.660 0.005 0.000 0.332 142 W C 0.517 176.954 176.519 -0.136 0.000 1.263 142 W CA -0.817 56.430 57.345 -0.163 0.000 1.223 142 W CB 0.187 29.430 29.460 -0.361 0.000 1.128 142 W HN 0.422 nan 8.180 nan 0.000 0.573 143 F N 0.713 120.862 119.950 0.332 0.000 2.646 143 F HA 0.017 4.545 4.527 0.002 0.000 0.363 143 F C 0.677 176.599 175.800 0.202 0.000 1.143 143 F CA -0.605 57.518 58.000 0.205 0.000 1.356 143 F CB 0.142 39.237 39.000 0.159 0.000 1.055 143 F HN 0.262 nan 8.300 nan 0.000 0.606 144 E N 2.391 122.810 120.200 0.365 0.000 2.345 144 E HA 0.285 4.637 4.350 0.003 0.000 0.259 144 E C -2.262 174.625 176.600 0.479 0.000 1.117 144 E CA -2.127 54.447 56.400 0.290 0.000 0.913 144 E CB 0.115 29.940 29.700 0.209 0.000 1.057 144 E HN 0.401 nan 8.360 nan 0.000 0.432 145 P HA 0.028 nan 4.420 nan 0.000 0.266 145 P C -0.708 176.848 177.300 0.427 0.000 1.195 145 P CA 0.446 63.701 63.100 0.259 0.000 0.768 145 P CB 0.137 31.906 31.700 0.116 0.000 0.838 146 F N -0.080 119.960 119.950 0.150 0.000 2.685 146 F HA 0.748 5.278 4.527 0.005 0.000 0.315 146 F C -0.993 174.931 175.800 0.206 0.000 1.126 146 F CA -1.457 56.641 58.000 0.164 0.000 0.950 146 F CB 1.609 40.639 39.000 0.049 0.000 1.360 146 F HN 0.210 nan 8.300 nan 0.000 0.469 147 K N 1.240 121.805 120.400 0.274 0.000 2.328 147 K HA 0.870 5.192 4.320 0.003 0.000 0.246 147 K C -2.116 174.596 176.600 0.186 0.000 0.955 147 K CA -0.901 55.481 56.287 0.158 0.000 0.817 147 K CB 2.496 35.097 32.500 0.168 0.000 1.208 147 K HN 0.653 nan 8.250 nan 0.000 0.432 148 V N 1.511 121.484 119.914 0.099 0.000 2.735 148 V HA 0.362 4.484 4.120 0.003 0.000 0.310 148 V C -1.050 174.942 176.094 -0.169 0.000 1.061 148 V CA -0.851 61.442 62.300 -0.011 0.000 0.913 148 V CB 1.934 33.778 31.823 0.035 0.000 1.005 148 V HN 0.866 nan 8.190 nan 0.000 0.428 149 D N 2.033 122.239 120.400 -0.323 0.000 2.481 149 D HA 0.601 5.243 4.640 0.003 0.000 0.244 149 D C -1.550 174.474 176.300 -0.460 0.000 1.057 149 D CA -0.063 53.782 54.000 -0.258 0.000 0.848 149 D CB 2.633 43.377 40.800 -0.093 0.000 1.388 149 D HN 0.457 nan 8.370 nan 0.000 0.475 150 Y N 0.173 120.462 120.300 -0.019 0.000 2.545 150 Y HA 0.399 4.951 4.550 0.003 0.000 0.348 150 Y C 0.274 176.245 175.900 0.119 0.000 1.002 150 Y CA -0.926 57.193 58.100 0.031 0.000 1.039 150 Y CB 2.106 40.552 38.460 -0.023 0.000 1.271 150 Y HN -0.112 nan 8.280 nan 0.000 0.467 151 K N 2.501 123.090 120.400 0.316 0.000 2.316 151 K HA 0.713 5.035 4.320 0.003 0.000 0.251 151 K C -1.625 175.217 176.600 0.402 0.000 0.934 151 K CA -0.781 55.675 56.287 0.282 0.000 0.802 151 K CB 2.313 34.905 32.500 0.153 0.000 1.171 151 K HN 0.582 nan 8.250 nan 0.000 0.426 152 F N -0.881 119.168 119.950 0.165 0.000 2.693 152 F HA 0.513 5.041 4.527 0.002 0.000 0.309 152 F C -1.425 174.506 175.800 0.219 0.000 1.129 152 F CA -1.338 56.765 58.000 0.173 0.000 0.948 152 F CB 1.169 40.270 39.000 0.168 0.000 1.315 152 F HN 0.176 nan 8.300 nan 0.000 0.447 153 K N 2.204 122.739 120.400 0.225 0.000 2.234 153 K HA 0.351 4.673 4.320 0.003 0.000 0.277 153 K C -1.772 174.999 176.600 0.285 0.000 1.038 153 K CA -0.425 55.946 56.287 0.141 0.000 0.888 153 K CB 0.455 33.038 32.500 0.138 0.000 1.091 153 K HN 0.700 nan 8.250 nan 0.000 0.467 154 Y N 3.850 124.160 120.300 0.017 0.000 2.365 154 Y HA 0.166 4.718 4.550 0.004 0.000 0.340 154 Y C 0.714 176.691 175.900 0.128 0.000 1.016 154 Y CA -0.041 58.109 58.100 0.083 0.000 1.196 154 Y CB 0.947 39.254 38.460 -0.255 0.000 1.167 154 Y HN 0.788 nan 8.280 nan 0.000 0.509 155 T N 1.752 116.129 114.554 -0.295 0.000 3.054 155 T HA 0.589 4.941 4.350 0.003 0.000 0.255 155 T C 0.632 175.039 174.700 -0.489 0.000 1.035 155 T CA 0.167 62.093 62.100 -0.289 0.000 0.941 155 T CB -0.471 68.361 68.868 -0.059 0.000 1.026 155 T HN 1.292 nan 8.240 nan 0.000 0.533 156 G N 0.817 108.962 108.800 -1.092 0.000 2.423 156 G HA2 0.088 4.050 3.960 0.003 0.000 0.684 156 G HA3 0.088 4.050 3.960 0.003 0.000 0.684 156 G C -0.567 174.269 174.900 -0.105 0.000 1.309 156 G CA -0.724 44.016 45.100 -0.601 0.000 0.950 156 G HN 0.313 nan 8.290 nan 0.000 0.587 157 T N 3.290 117.914 114.554 0.118 0.000 2.866 157 T HA 0.390 4.742 4.350 0.003 0.000 0.293 157 T C -1.848 172.932 174.700 0.132 0.000 1.005 157 T CA 0.501 62.720 62.100 0.198 0.000 1.162 157 T CB 0.529 69.480 68.868 0.138 0.000 0.968 157 T HN 0.525 nan 8.240 nan 0.000 0.530 158 P HA 0.167 nan 4.420 nan 0.000 0.265 158 P C -0.121 177.197 177.300 0.030 0.000 1.193 158 P CA -0.038 63.094 63.100 0.054 0.000 0.765 158 P CB 0.441 32.141 31.700 -0.001 0.000 0.823 159 K N 0.000 120.405 120.400 0.008 0.000 2.780 159 K HA 0.000 4.322 4.320 0.003 0.000 0.191 159 K CA 0.000 56.289 56.287 0.003 0.000 0.838 159 K CB 0.000 32.506 32.500 0.009 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543