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 3ed8_1_E DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVRGE GEGDATIGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXLQCFA RYPDHMKQHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGKYKTRAVV KFEGDTLVNR IELKGTDFKE DGNILGHKLE YNFNSHNVYI DATA SEQUENCE TATRXXXXXX XXXXXXXXXX XXXXXXXXXX XGIKANFTVR HNVEDGSVQL DATA SEQUENCE ADHYQQNTPI GDGPVLLPDN HYLSYQTVLS KDPNEKXXHM VLLEFVTAAG DATA SEQUENCE ITL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.581 176.600 -0.032 0.000 0.988 3 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 3 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 4 G N 1.163 109.953 108.800 -0.017 0.000 3.690 4 G HA2 0.329 4.286 3.960 -0.005 0.000 0.283 4 G HA3 0.329 4.286 3.960 -0.005 0.000 0.283 4 G C 0.745 175.720 174.900 0.125 0.000 1.057 4 G CA 0.673 45.783 45.100 0.015 0.000 0.821 4 G HN 0.545 nan 8.290 nan 0.000 0.526 5 E N 0.541 120.787 120.200 0.076 0.000 2.153 5 E HA -0.012 4.335 4.350 -0.005 0.000 0.194 5 E C 2.137 178.839 176.600 0.170 0.000 0.988 5 E CA 1.233 57.698 56.400 0.109 0.000 0.811 5 E CB 0.015 29.724 29.700 0.015 0.000 0.746 5 E HN 0.486 nan 8.360 nan 0.000 0.466 6 E N 1.054 121.305 120.200 0.084 0.000 2.463 6 E HA 0.119 4.466 4.350 -0.005 0.000 0.191 6 E C 1.460 178.063 176.600 0.004 0.000 1.083 6 E CA 0.155 56.584 56.400 0.048 0.000 0.872 6 E CB -0.778 28.925 29.700 0.005 0.000 0.966 6 E HN 0.213 nan 8.360 nan 0.000 0.491 7 L N -1.520 119.706 121.223 0.005 0.000 2.592 7 L HA 0.325 4.662 4.340 -0.005 0.000 0.227 7 L C 0.568 177.227 176.870 -0.352 0.000 1.127 7 L CA 0.320 55.009 54.840 -0.252 0.000 0.884 7 L CB 0.350 42.108 42.059 -0.500 0.000 1.065 7 L HN 0.394 nan 8.230 nan 0.000 0.457 8 F N -2.492 117.494 119.950 0.059 0.000 2.859 8 F HA 0.069 4.593 4.527 -0.005 0.000 0.324 8 F C 1.852 177.711 175.800 0.099 0.000 1.158 8 F CA 0.043 58.105 58.000 0.104 0.000 1.147 8 F CB 0.267 39.306 39.000 0.065 0.000 1.137 8 F HN -0.070 nan 8.300 nan 0.000 0.516 9 T N -2.748 111.915 114.554 0.182 0.000 3.081 9 T HA 0.391 4.738 4.350 -0.005 0.000 0.250 9 T C 1.038 175.799 174.700 0.103 0.000 1.100 9 T CA 0.472 62.651 62.100 0.131 0.000 1.038 9 T CB 0.079 68.997 68.868 0.083 0.000 0.962 9 T HN 0.143 nan 8.240 nan 0.000 0.516 10 G N 0.705 109.564 108.800 0.098 0.000 2.932 10 G HA2 0.576 4.533 3.960 -0.005 0.000 0.283 10 G HA3 0.576 4.533 3.960 -0.005 0.000 0.283 10 G C -0.940 174.025 174.900 0.109 0.000 1.336 10 G CA -0.798 44.349 45.100 0.079 0.000 1.056 10 G HN 0.244 nan 8.290 nan 0.000 0.522 11 V N -0.062 119.896 119.914 0.072 0.000 2.572 11 V HA 0.317 4.434 4.120 -0.005 0.000 0.291 11 V C 0.087 176.227 176.094 0.077 0.000 1.039 11 V CA -0.269 62.069 62.300 0.063 0.000 1.055 11 V CB 1.011 32.840 31.823 0.011 0.000 0.969 11 V HN 0.382 nan 8.190 nan 0.000 0.482 12 V N 6.862 126.845 119.914 0.116 0.000 2.495 12 V HA 0.389 4.506 4.120 -0.005 0.000 0.298 12 V C -2.360 173.757 176.094 0.038 0.000 1.031 12 V CA -2.044 60.339 62.300 0.139 0.000 0.871 12 V CB 1.932 33.948 31.823 0.321 0.000 0.988 12 V HN 0.744 nan 8.190 nan 0.000 0.432 13 P HA 0.388 nan 4.420 nan 0.000 0.271 13 P C -0.897 176.383 177.300 -0.033 0.000 1.216 13 P CA 0.123 63.203 63.100 -0.034 0.000 0.776 13 P CB 0.498 32.184 31.700 -0.024 0.000 0.881 14 I N 0.764 121.293 120.570 -0.069 0.000 2.533 14 I HA 0.641 4.808 4.170 -0.005 0.000 0.290 14 I C -0.157 175.919 176.117 -0.068 0.000 1.056 14 I CA -0.970 60.300 61.300 -0.050 0.000 1.057 14 I CB 1.798 39.765 38.000 -0.054 0.000 1.240 14 I HN 0.074 nan 8.210 nan 0.000 0.423 15 L N 5.947 127.147 121.223 -0.038 0.000 2.385 15 L HA 0.971 5.308 4.340 -0.005 0.000 0.273 15 L C -0.914 175.965 176.870 0.016 0.000 0.990 15 L CA -0.740 54.082 54.840 -0.030 0.000 0.821 15 L CB 1.802 43.847 42.059 -0.024 0.000 1.279 15 L HN 0.408 nan 8.230 nan 0.000 0.412 16 V N 1.255 121.197 119.914 0.046 0.000 2.656 16 V HA 0.950 5.067 4.120 -0.005 0.000 0.307 16 V C 0.150 176.325 176.094 0.135 0.000 1.051 16 V CA -0.137 62.241 62.300 0.130 0.000 0.893 16 V CB 1.297 33.293 31.823 0.288 0.000 0.999 16 V HN 1.418 nan 8.190 nan 0.000 0.426 17 E N 2.123 122.395 120.200 0.120 0.000 2.308 17 E HA 0.895 5.242 4.350 -0.005 0.000 0.275 17 E C -1.215 175.445 176.600 0.100 0.000 0.890 17 E CA 0.028 56.495 56.400 0.111 0.000 0.754 17 E CB 1.804 31.549 29.700 0.075 0.000 1.207 17 E HN 1.770 nan 8.360 nan 0.000 0.426 18 L N -0.740 120.542 121.223 0.099 0.000 2.388 18 L HA 1.027 5.364 4.340 -0.005 0.000 0.264 18 L C 0.004 176.899 176.870 0.041 0.000 0.998 18 L CA -0.353 54.526 54.840 0.066 0.000 0.817 18 L CB 1.111 43.208 42.059 0.063 0.000 1.338 18 L HN 1.238 nan 8.230 nan 0.000 0.414 19 D N 0.723 121.135 120.400 0.020 0.000 2.375 19 D HA 0.784 5.421 4.640 -0.005 0.000 0.247 19 D C 0.283 176.569 176.300 -0.023 0.000 1.061 19 D CA 0.110 54.113 54.000 0.005 0.000 0.834 19 D CB 1.975 42.782 40.800 0.011 0.000 1.247 19 D HN 1.521 nan 8.370 nan 0.000 0.489 20 G N -0.794 107.983 108.800 -0.039 0.000 2.613 20 G HA2 0.548 4.505 3.960 -0.005 0.000 0.303 20 G HA3 0.548 4.505 3.960 -0.005 0.000 0.303 20 G C -0.306 174.567 174.900 -0.045 0.000 1.312 20 G CA -0.076 44.979 45.100 -0.074 0.000 1.036 20 G HN 0.592 nan 8.290 nan 0.000 0.513 21 D N -1.232 119.139 120.400 -0.049 0.000 4.613 21 D HA -0.088 4.549 4.640 -0.005 0.000 0.154 21 D C -0.651 175.652 176.300 0.006 0.000 1.041 21 D CA -0.313 53.678 54.000 -0.015 0.000 0.829 21 D CB -0.215 40.582 40.800 -0.006 0.000 1.476 21 D HN 0.175 nan 8.370 nan 0.000 0.757 22 V N 2.354 122.267 119.914 -0.002 0.000 2.372 22 V HA 0.293 4.410 4.120 -0.005 0.000 0.261 22 V C 1.257 177.417 176.094 0.109 0.000 1.055 22 V CA 0.044 62.365 62.300 0.034 0.000 0.930 22 V CB 0.326 32.078 31.823 -0.118 0.000 1.031 22 V HN 0.432 nan 8.190 nan 0.000 0.479 23 N N 4.189 122.966 118.700 0.129 0.000 2.714 23 N HA -0.260 4.477 4.740 -0.005 0.000 0.250 23 N C 1.097 176.563 175.510 -0.073 0.000 1.117 23 N CA 0.467 53.571 53.050 0.089 0.000 0.719 23 N CB -0.873 37.713 38.487 0.165 0.000 1.081 23 N HN 1.196 nan 8.380 nan 0.000 0.557 24 G N -0.466 108.287 108.800 -0.078 0.000 2.213 24 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.226 24 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.226 24 G C -0.187 174.593 174.900 -0.200 0.000 0.992 24 G CA 0.137 45.143 45.100 -0.157 0.000 0.632 24 G HN 0.633 nan 8.290 nan 0.000 0.511 25 H N 1.861 120.912 119.070 -0.031 0.000 3.109 25 H HA 0.490 5.043 4.556 -0.005 0.000 0.266 25 H C 1.036 176.330 175.328 -0.057 0.000 1.334 25 H CA 0.836 56.856 56.048 -0.047 0.000 1.456 25 H CB 0.219 29.942 29.762 -0.065 0.000 1.587 25 H HN 0.706 nan 8.280 nan 0.000 0.500 26 K N 2.907 123.326 120.400 0.033 0.000 2.294 26 K HA 0.388 4.705 4.320 -0.005 0.000 0.288 26 K C -0.035 176.565 176.600 0.001 0.000 1.072 26 K CA 0.011 56.302 56.287 0.006 0.000 0.960 26 K CB -1.328 31.171 32.500 -0.001 0.000 1.043 26 K HN 0.427 nan 8.250 nan 0.000 0.455 27 F N 0.763 120.699 119.950 -0.023 0.000 2.380 27 F HA 0.771 5.295 4.527 -0.005 0.000 0.321 27 F C 0.942 176.732 175.800 -0.017 0.000 1.103 27 F CA -0.641 57.334 58.000 -0.041 0.000 1.067 27 F CB 1.137 40.078 39.000 -0.098 0.000 1.265 27 F HN 1.022 nan 8.300 nan 0.000 0.517 28 S N 0.178 115.878 115.700 0.001 0.000 2.649 28 S HA 0.718 5.185 4.470 -0.005 0.000 0.274 28 S C -1.185 173.467 174.600 0.087 0.000 1.176 28 S CA -0.005 58.217 58.200 0.038 0.000 0.988 28 S CB 0.399 63.623 63.200 0.040 0.000 1.071 28 S HN 2.463 nan 8.310 nan 0.000 0.478 29 V N 0.974 120.964 119.914 0.127 0.000 2.581 29 V HA 1.005 5.122 4.120 -0.005 0.000 0.303 29 V C 0.201 176.428 176.094 0.221 0.000 1.041 29 V CA -0.907 61.535 62.300 0.237 0.000 0.907 29 V CB 1.401 33.416 31.823 0.321 0.000 0.994 29 V HN 1.379 nan 8.190 nan 0.000 0.442 30 R N 2.928 123.569 120.500 0.234 0.000 2.637 30 R HA 0.935 5.272 4.340 -0.005 0.000 0.291 30 R C 0.009 176.411 176.300 0.169 0.000 0.963 30 R CA -0.267 55.932 56.100 0.166 0.000 0.901 30 R CB 1.666 32.023 30.300 0.096 0.000 1.160 30 R HN 2.411 nan 8.270 nan 0.000 0.457 31 G N 0.456 109.301 108.800 0.075 0.000 2.620 31 G HA2 0.622 4.579 3.960 -0.005 0.000 0.301 31 G HA3 0.622 4.579 3.960 -0.005 0.000 0.301 31 G C -1.284 173.469 174.900 -0.246 0.000 1.347 31 G CA -0.324 44.650 45.100 -0.210 0.000 0.971 31 G HN 0.640 nan 8.290 nan 0.000 0.488 32 E N -0.647 119.325 120.200 -0.381 0.000 2.335 32 E HA 0.654 5.001 4.350 -0.005 0.000 0.280 32 E C -0.179 176.243 176.600 -0.296 0.000 0.918 32 E CA -0.542 55.706 56.400 -0.254 0.000 0.765 32 E CB 2.735 32.339 29.700 -0.160 0.000 1.218 32 E HN 1.016 nan 8.360 nan 0.000 0.425 33 G N 1.512 110.175 108.800 -0.229 0.000 2.342 33 G HA2 0.274 4.231 3.960 -0.005 0.000 0.297 33 G HA3 0.274 4.231 3.960 -0.005 0.000 0.297 33 G C -1.574 173.202 174.900 -0.207 0.000 1.313 33 G CA -0.796 44.169 45.100 -0.225 0.000 0.830 33 G HN 0.331 nan 8.290 nan 0.000 0.506 34 E N -0.380 119.683 120.200 -0.227 0.000 2.171 34 E HA 0.554 4.901 4.350 -0.005 0.000 0.271 34 E C -0.284 176.078 176.600 -0.396 0.000 0.916 34 E CA -0.772 55.483 56.400 -0.241 0.000 0.774 34 E CB 2.383 31.983 29.700 -0.166 0.000 1.128 34 E HN 0.710 nan 8.360 nan 0.000 0.403 35 G N 1.498 109.964 108.800 -0.556 0.000 2.452 35 G HA2 0.354 4.311 3.960 -0.005 0.000 0.324 35 G HA3 0.354 4.311 3.960 -0.005 0.000 0.324 35 G C -0.928 173.776 174.900 -0.326 0.000 1.214 35 G CA -0.328 44.177 45.100 -0.991 0.000 0.947 35 G HN 0.405 nan 8.290 nan 0.000 0.478 36 D N 1.495 121.812 120.400 -0.140 0.000 2.364 36 D HA 0.333 4.970 4.640 -0.005 0.000 0.251 36 D C 0.975 177.368 176.300 0.155 0.000 1.282 36 D CA -0.325 53.717 54.000 0.069 0.000 0.927 36 D CB 1.264 42.055 40.800 -0.016 0.000 1.267 36 D HN 0.364 nan 8.370 nan 0.000 0.531 37 A N 1.990 125.011 122.820 0.335 0.000 2.209 37 A HA -0.052 4.265 4.320 -0.005 0.000 0.212 37 A C 1.910 179.587 177.584 0.154 0.000 1.158 37 A CA 1.548 53.743 52.037 0.264 0.000 0.742 37 A CB -0.356 18.827 19.000 0.305 0.000 0.790 37 A HN 0.543 nan 8.150 nan 0.000 0.472 38 T N -1.433 113.202 114.554 0.135 0.000 2.942 38 T HA -0.005 4.342 4.350 -0.005 0.000 0.265 38 T C 1.590 176.328 174.700 0.064 0.000 1.062 38 T CA 1.227 63.383 62.100 0.093 0.000 1.139 38 T CB -0.515 68.402 68.868 0.082 0.000 0.883 38 T HN 0.730 nan 8.240 nan 0.000 0.468 39 I N -2.277 118.328 120.570 0.059 0.000 3.968 39 I HA 0.576 4.743 4.170 -0.005 0.000 0.328 39 I C 1.297 177.436 176.117 0.036 0.000 1.290 39 I CA -0.086 61.244 61.300 0.049 0.000 1.163 39 I CB -0.434 37.596 38.000 0.050 0.000 1.024 39 I HN 0.295 nan 8.210 nan 0.000 0.413 40 G N 3.012 111.827 108.800 0.023 0.000 2.333 40 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.296 40 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.296 40 G C -0.052 174.768 174.900 -0.133 0.000 1.059 40 G CA 0.503 45.591 45.100 -0.021 0.000 1.050 40 G HN 0.652 nan 8.290 nan 0.000 0.508 41 K N -0.381 119.903 120.400 -0.193 0.000 2.616 41 K HA 0.683 5.000 4.320 -0.005 0.000 0.241 41 K C 0.415 176.769 176.600 -0.410 0.000 0.961 41 K CA -0.320 55.702 56.287 -0.441 0.000 0.942 41 K CB 0.614 32.819 32.500 -0.491 0.000 1.153 41 K HN 0.904 nan 8.250 nan 0.000 0.452 42 L N 1.989 122.963 121.223 -0.415 0.000 2.380 42 L HA 0.587 4.924 4.340 -0.005 0.000 0.273 42 L C 0.297 176.960 176.870 -0.345 0.000 1.138 42 L CA -0.060 54.541 54.840 -0.397 0.000 0.832 42 L CB 0.912 42.820 42.059 -0.252 0.000 1.124 42 L HN 0.792 nan 8.230 nan 0.000 0.454 43 T N 1.822 116.195 114.554 -0.301 0.000 3.066 43 T HA 0.799 5.146 4.350 -0.005 0.000 0.318 43 T C -0.911 173.667 174.700 -0.203 0.000 0.979 43 T CA 0.451 62.421 62.100 -0.217 0.000 1.025 43 T CB 0.128 68.879 68.868 -0.195 0.000 1.002 43 T HN 2.431 nan 8.240 nan 0.000 0.453 44 L N 1.391 122.507 121.223 -0.179 0.000 2.350 44 L HA 1.142 5.479 4.340 -0.005 0.000 0.260 44 L C -0.090 176.548 176.870 -0.387 0.000 1.015 44 L CA -0.909 53.734 54.840 -0.327 0.000 0.821 44 L CB 0.831 42.646 42.059 -0.407 0.000 1.370 44 L HN 1.118 nan 8.230 nan 0.000 0.416 45 K N 1.455 121.508 120.400 -0.579 0.000 2.397 45 K HA 0.903 5.220 4.320 -0.005 0.000 0.253 45 K C -1.456 174.781 176.600 -0.606 0.000 0.932 45 K CA -0.412 55.633 56.287 -0.404 0.000 0.795 45 K CB 1.568 33.950 32.500 -0.195 0.000 1.159 45 K HN 0.937 nan 8.250 nan 0.000 0.424 46 F N 0.505 120.395 119.950 -0.099 0.000 2.529 46 F HA 0.746 5.271 4.527 -0.004 0.000 0.320 46 F C 0.611 176.383 175.800 -0.045 0.000 1.118 46 F CA -1.111 56.833 58.000 -0.094 0.000 0.915 46 F CB 2.114 40.995 39.000 -0.198 0.000 1.161 46 F HN 0.601 nan 8.300 nan 0.000 0.445 47 I N 1.154 121.887 120.570 0.273 0.000 2.465 47 I HA 0.476 4.643 4.170 -0.005 0.000 0.291 47 I C -0.327 176.059 176.117 0.448 0.000 1.014 47 I CA -1.424 60.066 61.300 0.318 0.000 1.093 47 I CB 1.173 39.275 38.000 0.170 0.000 1.267 47 I HN 0.958 nan 8.210 nan 0.000 0.431 48 C N 5.201 124.840 119.300 0.564 0.000 2.595 48 C HA 0.433 4.890 4.460 -0.005 0.000 0.374 48 C C 2.030 177.140 174.990 0.199 0.000 1.250 48 C CA 0.525 59.761 59.018 0.364 0.000 1.595 48 C CB -1.414 26.475 27.740 0.249 0.000 2.257 48 C HN 1.115 nan 8.230 nan 0.000 0.568 49 T N 0.919 115.566 114.554 0.155 0.000 3.219 49 T HA 0.009 4.356 4.350 -0.005 0.000 0.249 49 T C 0.980 175.718 174.700 0.065 0.000 1.099 49 T CA 0.844 63.005 62.100 0.102 0.000 0.988 49 T CB -0.455 68.468 68.868 0.092 0.000 0.999 49 T HN 0.835 nan 8.240 nan 0.000 0.550 50 T N -2.676 111.910 114.554 0.054 0.000 3.084 50 T HA 0.659 5.006 4.350 -0.005 0.000 0.270 50 T C 1.255 175.969 174.700 0.023 0.000 1.008 50 T CA -0.030 62.089 62.100 0.030 0.000 0.900 50 T CB 0.514 69.393 68.868 0.018 0.000 1.084 50 T HN 0.750 nan 8.240 nan 0.000 0.538 51 G N 1.331 110.152 108.800 0.035 0.000 2.460 51 G HA2 0.299 4.256 3.960 -0.005 0.000 0.208 51 G HA3 0.299 4.256 3.960 -0.005 0.000 0.208 51 G C -0.362 174.552 174.900 0.024 0.000 1.185 51 G CA -0.248 44.868 45.100 0.027 0.000 1.262 51 G HN 0.779 nan 8.290 nan 0.000 0.522 52 K N -0.180 120.212 120.400 -0.014 0.000 2.240 52 K HA 0.824 5.141 4.320 -0.005 0.000 0.271 52 K C -0.134 176.402 176.600 -0.106 0.000 1.018 52 K CA -0.245 56.012 56.287 -0.050 0.000 0.874 52 K CB 1.328 33.788 32.500 -0.067 0.000 1.098 52 K HN 1.422 nan 8.250 nan 0.000 0.458 53 L N 4.318 125.434 121.223 -0.178 0.000 2.453 53 L HA 0.261 4.598 4.340 -0.005 0.000 0.272 53 L C -1.143 175.606 176.870 -0.202 0.000 1.182 53 L CA -1.309 53.363 54.840 -0.280 0.000 0.858 53 L CB 1.390 43.081 42.059 -0.614 0.000 1.120 53 L HN 0.639 nan 8.230 nan 0.000 0.474 54 P HA 0.016 nan 4.420 nan 0.000 0.231 54 P C -0.511 176.704 177.300 -0.142 0.000 1.168 54 P CA 0.509 63.501 63.100 -0.179 0.000 0.779 54 P CB 0.035 31.545 31.700 -0.316 0.000 0.844 55 V N -4.912 114.850 119.914 -0.254 0.000 2.823 55 V HA 0.674 4.791 4.120 -0.005 0.000 0.312 55 V C -3.099 172.784 176.094 -0.351 0.000 1.072 55 V CA -3.369 58.682 62.300 -0.415 0.000 0.937 55 V CB 1.594 33.197 31.823 -0.366 0.000 1.013 55 V HN -0.328 nan 8.190 nan 0.000 0.430 56 P HA 0.092 nan 4.420 nan 0.000 0.261 56 P C 0.215 177.508 177.300 -0.013 0.000 1.183 56 P CA 0.451 63.469 63.100 -0.136 0.000 0.761 56 P CB 0.253 31.863 31.700 -0.151 0.000 0.785 57 W N 4.975 126.335 121.300 0.100 0.000 2.277 57 W HA -0.225 4.431 4.660 -0.005 0.000 0.327 57 W C -0.553 176.014 176.519 0.080 0.000 1.284 57 W CA 1.432 58.840 57.345 0.105 0.000 1.277 57 W CB -2.411 27.179 29.460 0.217 0.000 1.141 57 W HN 0.540 nan 8.180 nan 0.000 0.482 58 P HA -0.224 nan 4.420 nan 0.000 0.217 58 P C 1.550 179.064 177.300 0.357 0.000 1.148 58 P CA 2.973 66.280 63.100 0.344 0.000 0.828 58 P CB -0.687 31.184 31.700 0.285 0.000 0.783 59 T N -3.467 111.166 114.554 0.131 0.000 2.946 59 T HA -0.104 4.243 4.350 -0.005 0.000 0.271 59 T C 1.392 176.393 174.700 0.502 0.000 1.104 59 T CA 1.082 63.345 62.100 0.270 0.000 1.114 59 T CB -1.031 67.912 68.868 0.126 0.000 0.867 59 T HN 0.103 nan 8.240 nan 0.000 0.513 60 L N -0.161 121.274 121.223 0.353 0.000 2.664 60 L HA 0.303 4.640 4.340 -0.005 0.000 0.233 60 L C 2.410 179.365 176.870 0.142 0.000 1.113 60 L CA -0.197 54.803 54.840 0.266 0.000 0.896 60 L CB 0.089 42.255 42.059 0.178 0.000 1.163 60 L HN 0.054 nan 8.230 nan 0.000 0.497 61 V N 0.632 120.612 119.914 0.110 0.000 2.231 61 V HA -0.361 3.756 4.120 -0.005 0.000 0.248 61 V C 2.823 178.859 176.094 -0.097 0.000 1.054 61 V CA 2.897 65.108 62.300 -0.149 0.000 1.015 61 V CB -0.998 30.491 31.823 -0.558 0.000 0.638 61 V HN 0.709 nan 8.190 nan 0.000 0.444 62 T N -2.476 112.102 114.554 0.040 0.000 2.788 62 T HA -0.210 4.137 4.350 -0.005 0.000 0.268 62 T C 1.715 176.496 174.700 0.135 0.000 1.044 62 T CA 2.096 64.231 62.100 0.058 0.000 1.139 62 T CB -0.779 68.185 68.868 0.159 0.000 0.867 62 T HN 0.537 nan 8.240 nan 0.000 0.454 63 T N 2.543 117.215 114.554 0.196 0.000 2.639 63 T HA 0.282 4.629 4.350 -0.005 0.000 0.261 63 T C 1.615 176.369 174.700 0.090 0.000 1.053 63 T CA 1.361 63.563 62.100 0.169 0.000 1.158 63 T CB -1.173 67.808 68.868 0.190 0.000 0.863 63 T HN 0.681 nan 8.240 nan 0.000 0.413 69 Q N -0.291 119.515 119.800 0.009 0.000 2.541 69 Q HA -0.100 4.237 4.340 -0.005 0.000 0.215 69 Q C 1.870 177.479 176.000 -0.652 0.000 0.977 69 Q CA 1.251 56.791 55.803 -0.438 0.000 0.934 69 Q CB 0.011 28.213 28.738 -0.893 0.000 0.988 69 Q HN 0.915 nan 8.270 nan 0.000 0.521 70 C N -2.097 117.039 119.300 -0.273 0.000 2.539 70 C HA 0.147 4.604 4.460 -0.005 0.000 0.268 70 C C 1.548 176.207 174.990 -0.552 0.000 1.395 70 C CA -0.584 58.218 59.018 -0.361 0.000 1.757 70 C CB -1.148 26.341 27.740 -0.418 0.000 1.851 70 C HN 0.231 nan 8.230 nan 0.000 0.545 71 F N 2.562 122.433 119.950 -0.131 0.000 2.816 71 F HA 0.388 4.912 4.527 -0.005 0.000 0.302 71 F C 1.807 177.541 175.800 -0.110 0.000 1.178 71 F CA -0.072 57.895 58.000 -0.055 0.000 1.421 71 F CB -1.038 37.963 39.000 0.001 0.000 1.114 71 F HN 0.265 nan 8.300 nan 0.000 0.573 72 A N 0.951 123.755 122.820 -0.027 0.000 2.520 72 A HA 0.117 4.434 4.320 -0.005 0.000 0.235 72 A C 0.907 178.505 177.584 0.023 0.000 1.065 72 A CA -0.269 51.725 52.037 -0.071 0.000 0.764 72 A CB 0.086 19.056 19.000 -0.050 0.000 1.002 72 A HN 0.370 nan 8.150 nan 0.000 0.502 73 R N 2.144 122.613 120.500 -0.052 0.000 2.346 73 R HA 0.286 4.623 4.340 -0.005 0.000 0.309 73 R C -1.585 174.698 176.300 -0.027 0.000 1.119 73 R CA -0.222 55.884 56.100 0.009 0.000 1.112 73 R CB 0.058 30.354 30.300 -0.007 0.000 1.132 73 R HN 0.728 nan 8.270 nan 0.000 0.538 74 Y N 4.536 124.834 120.300 -0.003 0.000 2.402 74 Y HA 0.185 4.732 4.550 -0.005 0.000 0.333 74 Y C -1.539 174.359 175.900 -0.003 0.000 1.076 74 Y CA -1.474 56.632 58.100 0.011 0.000 1.299 74 Y CB 0.586 39.061 38.460 0.024 0.000 1.197 74 Y HN 0.519 nan 8.280 nan 0.000 0.517 75 P HA 0.017 nan 4.420 nan 0.000 0.272 75 P C 0.298 177.607 177.300 0.015 0.000 1.240 75 P CA -0.194 62.907 63.100 0.002 0.000 0.791 75 P CB 0.892 32.555 31.700 -0.062 0.000 0.978 76 D N -0.140 120.204 120.400 -0.094 0.000 2.103 76 D HA -0.199 4.438 4.640 -0.005 0.000 0.190 76 D C 1.518 177.831 176.300 0.022 0.000 0.997 76 D CA 1.617 55.584 54.000 -0.055 0.000 0.833 76 D CB -0.797 39.947 40.800 -0.092 0.000 0.961 76 D HN 0.665 nan 8.370 nan 0.000 0.447 77 H N -1.042 118.048 119.070 0.034 0.000 2.568 77 H HA 0.106 4.659 4.556 -0.005 0.000 0.275 77 H C 1.298 176.665 175.328 0.065 0.000 1.028 77 H CA 0.120 56.189 56.048 0.035 0.000 1.173 77 H CB -0.210 29.573 29.762 0.036 0.000 1.335 77 H HN 0.192 nan 8.280 nan 0.000 0.614 78 M N 0.046 119.841 119.600 0.325 0.000 2.279 78 M HA 0.103 4.580 4.480 -0.005 0.000 0.306 78 M C 2.396 178.788 176.300 0.153 0.000 0.965 78 M CA 0.472 55.969 55.300 0.328 0.000 1.038 78 M CB 0.805 33.656 32.600 0.418 0.000 1.636 78 M HN 0.352 nan 8.290 nan 0.000 0.574 79 K N 1.434 121.865 120.400 0.051 0.000 2.160 79 K HA -0.196 4.121 4.320 -0.005 0.000 0.206 79 K C 1.589 178.072 176.600 -0.195 0.000 1.047 79 K CA 2.045 58.291 56.287 -0.068 0.000 0.930 79 K CB -1.400 31.076 32.500 -0.040 0.000 0.720 79 K HN 0.733 nan 8.250 nan 0.000 0.450 80 Q N -0.818 118.842 119.800 -0.232 0.000 2.368 80 Q HA -0.204 4.133 4.340 -0.005 0.000 0.210 80 Q C 0.871 176.598 176.000 -0.456 0.000 0.982 80 Q CA 1.526 57.111 55.803 -0.362 0.000 0.884 80 Q CB -0.219 28.241 28.738 -0.463 0.000 0.933 80 Q HN 0.836 nan 8.270 nan 0.000 0.460 81 H N -0.077 118.876 119.070 -0.194 0.000 2.705 81 H HA 0.159 4.712 4.556 -0.005 0.000 0.269 81 H C -0.263 174.833 175.328 -0.386 0.000 0.998 81 H CA -0.089 55.816 56.048 -0.238 0.000 1.193 81 H CB 0.480 30.085 29.762 -0.262 0.000 1.485 81 H HN 0.242 nan 8.280 nan 0.000 0.521 82 D N 1.090 121.127 120.400 -0.605 0.000 2.416 82 D HA -0.075 4.562 4.640 -0.005 0.000 0.240 82 D C 1.007 177.085 176.300 -0.371 0.000 1.250 82 D CA -0.326 53.130 54.000 -0.906 0.000 0.967 82 D CB -0.303 39.809 40.800 -1.147 0.000 1.059 82 D HN 0.078 nan 8.370 nan 0.000 0.512 83 F N 3.934 123.617 119.950 -0.444 0.000 2.146 83 F HA -0.099 4.426 4.527 -0.004 0.000 0.298 83 F C 1.179 176.726 175.800 -0.423 0.000 1.096 83 F CA 1.230 58.950 58.000 -0.467 0.000 1.275 83 F CB -0.157 38.470 39.000 -0.622 0.000 1.008 83 F HN 0.269 nan 8.300 nan 0.000 0.480 84 F N 1.044 120.875 119.950 -0.198 0.000 2.031 84 F HA -0.142 4.382 4.527 -0.005 0.000 0.295 84 F C 2.446 178.090 175.800 -0.260 0.000 1.133 84 F CA 1.744 59.577 58.000 -0.277 0.000 1.188 84 F CB -1.155 37.776 39.000 -0.114 0.000 0.974 84 F HN -0.245 nan 8.300 nan 0.000 0.473 85 K N 0.136 120.454 120.400 -0.137 0.000 2.160 85 K HA -0.119 4.198 4.320 -0.005 0.000 0.206 85 K C 0.560 177.132 176.600 -0.047 0.000 1.047 85 K CA 1.501 57.634 56.287 -0.257 0.000 0.930 85 K CB -0.437 31.863 32.500 -0.334 0.000 0.720 85 K HN 0.271 nan 8.250 nan 0.000 0.450 86 S N -0.864 114.738 115.700 -0.164 0.000 2.790 86 S HA 0.578 5.045 4.470 -0.005 0.000 0.202 86 S C 0.079 174.528 174.600 -0.251 0.000 1.383 86 S CA -0.426 57.682 58.200 -0.153 0.000 1.026 86 S CB 1.554 64.657 63.200 -0.162 0.000 1.253 86 S HN 0.231 nan 8.310 nan 0.000 0.489 87 A N 2.159 124.896 122.820 -0.138 0.000 2.189 87 A HA 0.556 4.873 4.320 -0.005 0.000 0.177 87 A C 0.535 178.124 177.584 0.008 0.000 1.745 87 A CA -0.116 51.831 52.037 -0.149 0.000 1.284 87 A CB 0.182 19.022 19.000 -0.268 0.000 1.508 87 A HN 0.583 nan 8.150 nan 0.000 0.440 88 M N -1.580 118.063 119.600 0.072 0.000 2.786 88 M HA -0.107 4.370 4.480 -0.005 0.000 0.221 88 M C -2.009 174.312 176.300 0.034 0.000 0.583 88 M CA 0.613 55.991 55.300 0.130 0.000 0.723 88 M CB -2.722 30.017 32.600 0.231 0.000 2.547 88 M HN 0.250 nan 8.290 nan 0.000 0.734 89 P HA -0.324 nan 4.420 nan 0.000 0.265 89 P C 0.851 178.181 177.300 0.050 0.000 0.812 89 P CA 3.066 66.151 63.100 -0.025 0.000 1.071 89 P CB -0.206 31.490 31.700 -0.007 0.000 0.847 90 E N -4.052 116.217 120.200 0.115 0.000 1.532 90 E HA 0.308 4.655 4.350 -0.005 0.000 0.234 90 E C -0.100 176.551 176.600 0.085 0.000 1.061 90 E CA 1.496 57.939 56.400 0.073 0.000 1.424 90 E CB -0.159 29.567 29.700 0.044 0.000 4.305 90 E HN 1.037 nan 8.360 nan 0.000 0.816 91 G N 0.008 108.868 108.800 0.100 0.000 2.402 91 G HA2 0.339 4.296 3.960 -0.005 0.000 0.666 91 G HA3 0.339 4.296 3.960 -0.005 0.000 0.666 91 G C -1.139 173.840 174.900 0.131 0.000 1.402 91 G CA -0.095 45.041 45.100 0.061 0.000 0.920 91 G HN 1.290 nan 8.290 nan 0.000 0.651 92 Y N -1.126 119.248 120.300 0.123 0.000 2.512 92 Y HA 0.803 5.350 4.550 -0.005 0.000 0.348 92 Y C -0.326 175.679 175.900 0.174 0.000 0.990 92 Y CA -1.818 56.384 58.100 0.170 0.000 1.033 92 Y CB 1.542 40.154 38.460 0.252 0.000 1.259 92 Y HN 0.641 nan 8.280 nan 0.000 0.461 93 V N 3.650 123.784 119.914 0.367 0.000 2.439 93 V HA 0.360 4.477 4.120 -0.005 0.000 0.282 93 V C -0.432 175.875 176.094 0.355 0.000 1.039 93 V CA -0.623 61.832 62.300 0.258 0.000 0.913 93 V CB 1.270 33.198 31.823 0.174 0.000 0.983 93 V HN 0.876 nan 8.190 nan 0.000 0.460 94 Q N 3.518 123.502 119.800 0.306 0.000 2.381 94 Q HA 0.419 4.756 4.340 -0.005 0.000 0.263 94 Q C -0.851 175.272 176.000 0.206 0.000 1.030 94 Q CA -0.393 55.598 55.803 0.313 0.000 0.772 94 Q CB 1.275 30.261 28.738 0.413 0.000 1.232 94 Q HN 0.813 nan 8.270 nan 0.000 0.476 95 E N 3.511 123.810 120.200 0.164 0.000 2.171 95 E HA 0.476 4.823 4.350 -0.005 0.000 0.271 95 E C -0.886 175.785 176.600 0.117 0.000 0.916 95 E CA -0.615 55.863 56.400 0.130 0.000 0.774 95 E CB 1.805 31.572 29.700 0.112 0.000 1.128 95 E HN 0.402 nan 8.360 nan 0.000 0.403 96 R N 1.235 121.807 120.500 0.120 0.000 2.854 96 R HA 0.534 4.871 4.340 -0.005 0.000 0.271 96 R C -0.964 175.383 176.300 0.078 0.000 0.994 96 R CA -0.800 55.359 56.100 0.098 0.000 0.945 96 R CB 2.421 32.795 30.300 0.123 0.000 1.194 96 R HN 0.367 nan 8.270 nan 0.000 0.476 97 T N 2.541 117.116 114.554 0.034 0.000 2.847 97 T HA 0.466 4.813 4.350 -0.005 0.000 0.291 97 T C -0.268 174.327 174.700 -0.175 0.000 0.998 97 T CA -0.492 61.601 62.100 -0.011 0.000 0.967 97 T CB 0.784 69.661 68.868 0.015 0.000 0.954 97 T HN 0.327 nan 8.240 nan 0.000 0.441 98 I N 2.978 123.405 120.570 -0.237 0.000 2.359 98 I HA 0.321 4.488 4.170 -0.005 0.000 0.284 98 I C 0.188 175.976 176.117 -0.548 0.000 1.018 98 I CA -0.520 60.433 61.300 -0.579 0.000 1.173 98 I CB 1.238 38.822 38.000 -0.695 0.000 1.326 98 I HN 0.479 nan 8.210 nan 0.000 0.462 99 S N 5.907 121.298 115.700 -0.515 0.000 2.480 99 S HA 0.537 5.004 4.470 -0.005 0.000 0.286 99 S C -0.494 173.826 174.600 -0.467 0.000 1.180 99 S CA -0.442 57.535 58.200 -0.372 0.000 1.075 99 S CB 0.634 63.696 63.200 -0.229 0.000 0.996 99 S HN 0.273 nan 8.310 nan 0.000 0.487 100 F N 3.645 123.484 119.950 -0.185 0.000 2.313 100 F HA 0.275 4.799 4.527 -0.006 0.000 0.369 100 F C 1.423 177.159 175.800 -0.107 0.000 1.109 100 F CA -1.053 56.874 58.000 -0.121 0.000 1.132 100 F CB 0.636 39.584 39.000 -0.086 0.000 1.291 100 F HN 0.737 nan 8.300 nan 0.000 0.496 101 K N 1.244 121.667 120.400 0.039 0.000 2.191 101 K HA -0.348 3.969 4.320 -0.005 0.000 0.198 101 K C -0.261 176.335 176.600 -0.006 0.000 0.707 101 K CA 2.564 58.853 56.287 0.005 0.000 1.070 101 K CB -0.657 31.856 32.500 0.022 0.000 0.761 101 K HN 0.475 nan 8.250 nan 0.000 0.757 102 D N 1.621 122.026 120.400 0.008 0.000 3.163 102 D HA 0.254 4.891 4.640 -0.005 0.000 0.284 102 D C -0.468 175.817 176.300 -0.026 0.000 1.368 102 D CA -0.089 53.903 54.000 -0.014 0.000 0.895 102 D CB 0.358 41.154 40.800 -0.007 0.000 1.061 102 D HN 0.288 nan 8.370 nan 0.000 0.496 103 D N -0.860 119.507 120.400 -0.056 0.000 3.309 103 D HA 0.321 4.958 4.640 -0.005 0.000 0.335 103 D C 0.087 176.190 176.300 -0.328 0.000 1.393 103 D CA -0.459 53.450 54.000 -0.152 0.000 0.963 103 D CB 1.528 42.278 40.800 -0.084 0.000 1.431 103 D HN 0.161 nan 8.370 nan 0.000 0.583 104 G N -0.853 107.440 108.800 -0.845 0.000 2.532 104 G HA2 0.615 4.572 3.960 -0.005 0.000 0.291 104 G HA3 0.615 4.572 3.960 -0.005 0.000 0.291 104 G C -0.545 174.021 174.900 -0.557 0.000 1.349 104 G CA 0.308 44.814 45.100 -0.990 0.000 1.038 104 G HN 0.596 nan 8.290 nan 0.000 0.518 105 K N -1.565 118.667 120.400 -0.279 0.000 2.350 105 K HA 0.717 5.034 4.320 -0.005 0.000 0.241 105 K C -1.590 175.246 176.600 0.395 0.000 0.994 105 K CA -0.857 55.458 56.287 0.046 0.000 0.839 105 K CB 1.258 33.746 32.500 -0.019 0.000 1.244 105 K HN 0.469 nan 8.250 nan 0.000 0.443 106 Y N 0.873 121.338 120.300 0.275 0.000 2.446 106 Y HA 0.540 5.088 4.550 -0.003 0.000 0.338 106 Y C 0.160 176.120 175.900 0.100 0.000 1.055 106 Y CA -1.638 56.600 58.100 0.231 0.000 1.101 106 Y CB 2.114 40.721 38.460 0.244 0.000 1.221 106 Y HN 0.559 nan 8.280 nan 0.000 0.460 107 K N 1.555 122.105 120.400 0.249 0.000 2.376 107 K HA 0.565 4.882 4.320 -0.005 0.000 0.257 107 K C -0.747 175.926 176.600 0.122 0.000 0.939 107 K CA -0.749 55.627 56.287 0.148 0.000 0.809 107 K CB 1.946 34.509 32.500 0.106 0.000 1.121 107 K HN 0.731 nan 8.250 nan 0.000 0.425 108 T N -0.064 114.560 114.554 0.117 0.000 2.876 108 T HA 0.492 4.839 4.350 -0.005 0.000 0.289 108 T C -0.636 174.124 174.700 0.101 0.000 1.014 108 T CA -1.010 61.151 62.100 0.102 0.000 0.986 108 T CB 1.738 70.679 68.868 0.121 0.000 1.021 108 T HN 0.571 nan 8.240 nan 0.000 0.458 109 R N 1.711 122.264 120.500 0.088 0.000 2.409 109 R HA 0.720 5.057 4.340 -0.005 0.000 0.313 109 R C -0.937 175.416 176.300 0.090 0.000 0.953 109 R CA -0.535 55.621 56.100 0.092 0.000 0.849 109 R CB 1.189 31.537 30.300 0.079 0.000 1.171 109 R HN 0.977 nan 8.270 nan 0.000 0.458 110 A N 3.363 126.247 122.820 0.107 0.000 2.337 110 A HA 0.699 5.016 4.320 -0.005 0.000 0.331 110 A C -1.117 176.513 177.584 0.076 0.000 1.137 110 A CA -0.658 51.435 52.037 0.093 0.000 0.807 110 A CB 1.900 20.968 19.000 0.114 0.000 1.250 110 A HN 0.450 nan 8.150 nan 0.000 0.468 111 V N 1.483 121.419 119.914 0.037 0.000 2.487 111 V HA 0.458 4.575 4.120 -0.005 0.000 0.298 111 V C -0.694 175.358 176.094 -0.070 0.000 1.028 111 V CA -0.407 61.892 62.300 -0.001 0.000 0.860 111 V CB 1.614 33.446 31.823 0.016 0.000 0.991 111 V HN 0.623 nan 8.190 nan 0.000 0.427 112 V N 5.963 125.759 119.914 -0.196 0.000 2.276 112 V HA 0.433 4.550 4.120 -0.005 0.000 0.268 112 V C -0.040 175.892 176.094 -0.269 0.000 1.032 112 V CA -0.679 61.428 62.300 -0.323 0.000 0.810 112 V CB 0.594 32.005 31.823 -0.685 0.000 1.060 112 V HN 1.006 nan 8.190 nan 0.000 0.446 113 K N 1.634 121.960 120.400 -0.122 0.000 2.395 113 K HA 0.761 5.078 4.320 -0.005 0.000 0.245 113 K C -1.084 175.499 176.600 -0.028 0.000 1.017 113 K CA -0.926 55.352 56.287 -0.015 0.000 0.852 113 K CB 1.879 34.397 32.500 0.030 0.000 1.311 113 K HN 0.075 nan 8.250 nan 0.000 0.452 114 F N 1.361 121.296 119.950 -0.025 0.000 2.445 114 F HA 0.142 4.666 4.527 -0.005 0.000 0.359 114 F C 0.324 176.111 175.800 -0.022 0.000 1.101 114 F CA -0.001 57.980 58.000 -0.032 0.000 1.177 114 F CB 1.187 40.154 39.000 -0.056 0.000 1.110 114 F HN 0.629 nan 8.300 nan 0.000 0.522 115 E N 3.020 123.271 120.200 0.086 0.000 2.069 115 E HA 0.421 4.768 4.350 -0.005 0.000 0.254 115 E C 0.707 177.354 176.600 0.078 0.000 1.088 115 E CA 0.574 57.011 56.400 0.063 0.000 1.017 115 E CB -0.148 29.564 29.700 0.020 0.000 1.226 115 E HN 0.809 nan 8.360 nan 0.000 0.458 116 G N 3.133 111.992 108.800 0.099 0.000 2.866 116 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.274 116 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.274 116 G C 0.182 175.180 174.900 0.163 0.000 1.413 116 G CA 0.176 45.328 45.100 0.087 0.000 0.997 116 G HN 0.572 nan 8.290 nan 0.000 0.559 117 D N 0.366 120.876 120.400 0.183 0.000 2.673 117 D HA 0.303 4.940 4.640 -0.005 0.000 0.278 117 D C 0.027 176.475 176.300 0.246 0.000 1.393 117 D CA 0.487 54.703 54.000 0.359 0.000 0.805 117 D CB 0.353 41.247 40.800 0.158 0.000 1.110 117 D HN 0.421 nan 8.370 nan 0.000 0.476 118 T N 1.678 116.281 114.554 0.082 0.000 2.771 118 T HA 0.216 4.563 4.350 -0.005 0.000 0.281 118 T C 0.058 174.626 174.700 -0.221 0.000 0.982 118 T CA -0.651 61.414 62.100 -0.057 0.000 0.978 118 T CB 2.085 70.938 68.868 -0.024 0.000 0.930 118 T HN 0.096 nan 8.240 nan 0.000 0.447 119 L N 4.885 125.920 121.223 -0.313 0.000 2.418 119 L HA 0.317 4.654 4.340 -0.005 0.000 0.274 119 L C -0.446 176.340 176.870 -0.141 0.000 1.135 119 L CA 0.220 54.842 54.840 -0.363 0.000 0.870 119 L CB 0.485 42.435 42.059 -0.181 0.000 1.154 119 L HN 0.424 nan 8.230 nan 0.000 0.462 120 V N 5.807 125.640 119.914 -0.134 0.000 2.459 120 V HA 0.341 4.458 4.120 -0.005 0.000 0.295 120 V C 0.086 176.161 176.094 -0.032 0.000 1.029 120 V CA -0.736 61.532 62.300 -0.053 0.000 0.874 120 V CB 1.897 33.698 31.823 -0.037 0.000 0.985 120 V HN 0.726 nan 8.190 nan 0.000 0.438 121 N N 4.049 122.758 118.700 0.016 0.000 2.804 121 N HA 0.357 5.094 4.740 -0.005 0.000 0.251 121 N C -0.088 175.457 175.510 0.059 0.000 1.250 121 N CA -0.347 52.727 53.050 0.041 0.000 0.820 121 N CB 0.844 39.383 38.487 0.087 0.000 1.156 121 N HN 0.739 nan 8.380 nan 0.000 0.512 122 R N 2.268 122.792 120.500 0.040 0.000 2.216 122 R HA 0.589 4.926 4.340 -0.005 0.000 0.332 122 R C -0.157 176.175 176.300 0.053 0.000 1.056 122 R CA -0.052 56.077 56.100 0.047 0.000 0.901 122 R CB -0.703 29.619 30.300 0.035 0.000 1.039 122 R HN 0.529 nan 8.270 nan 0.000 0.456 123 I N 0.889 121.496 120.570 0.062 0.000 2.569 123 I HA 0.397 4.564 4.170 -0.005 0.000 0.296 123 I C 0.157 176.301 176.117 0.046 0.000 1.028 123 I CA -0.891 60.446 61.300 0.062 0.000 1.082 123 I CB 2.562 40.605 38.000 0.073 0.000 1.264 123 I HN 0.588 nan 8.210 nan 0.000 0.429 124 E N 4.895 125.121 120.200 0.043 0.000 2.191 124 E HA 0.616 4.963 4.350 -0.005 0.000 0.274 124 E C -1.502 175.110 176.600 0.020 0.000 0.948 124 E CA -0.924 55.493 56.400 0.028 0.000 0.802 124 E CB 2.868 32.588 29.700 0.032 0.000 1.137 124 E HN 0.297 nan 8.360 nan 0.000 0.397 125 L N 1.026 122.243 121.223 -0.010 0.000 2.482 125 L HA 0.367 4.704 4.340 -0.005 0.000 0.269 125 L C -1.561 175.279 176.870 -0.050 0.000 0.967 125 L CA -0.733 54.079 54.840 -0.046 0.000 0.851 125 L CB 1.583 43.562 42.059 -0.134 0.000 1.242 125 L HN 0.157 nan 8.230 nan 0.000 0.404 126 K N 3.166 123.570 120.400 0.005 0.000 2.394 126 K HA 0.896 5.213 4.320 -0.005 0.000 0.260 126 K C 0.037 176.714 176.600 0.129 0.000 0.967 126 K CA -0.133 56.179 56.287 0.042 0.000 0.855 126 K CB 1.674 34.207 32.500 0.055 0.000 1.101 126 K HN 1.071 nan 8.250 nan 0.000 0.433 127 G N 1.509 110.413 108.800 0.173 0.000 2.379 127 G HA2 0.564 4.521 3.960 -0.005 0.000 0.327 127 G HA3 0.564 4.521 3.960 -0.005 0.000 0.327 127 G C -0.092 175.057 174.900 0.415 0.000 1.145 127 G CA -0.420 44.959 45.100 0.466 0.000 0.905 127 G HN 0.690 nan 8.290 nan 0.000 0.466 128 T N -1.142 113.649 114.554 0.395 0.000 2.901 128 T HA 0.503 4.850 4.350 -0.005 0.000 0.293 128 T C -0.553 174.214 174.700 0.111 0.000 1.084 128 T CA -0.601 61.638 62.100 0.231 0.000 1.008 128 T CB 1.896 70.832 68.868 0.113 0.000 1.170 128 T HN 0.548 nan 8.240 nan 0.000 0.509 129 D N 0.229 120.680 120.400 0.085 0.000 2.803 129 D HA -0.152 4.485 4.640 -0.005 0.000 0.233 129 D C -1.012 175.216 176.300 -0.120 0.000 1.182 129 D CA 0.828 54.821 54.000 -0.011 0.000 0.726 129 D CB -1.346 39.417 40.800 -0.063 0.000 0.987 129 D HN 0.504 nan 8.370 nan 0.000 0.412 130 F N 0.493 120.455 119.950 0.020 0.000 2.422 130 F HA 0.270 4.794 4.527 -0.004 0.000 0.333 130 F C 1.453 177.247 175.800 -0.010 0.000 1.095 130 F CA -0.720 57.276 58.000 -0.007 0.000 1.038 130 F CB 1.144 40.132 39.000 -0.019 0.000 1.156 130 F HN -0.341 nan 8.300 nan 0.000 0.483 131 K N 2.994 123.485 120.400 0.151 0.000 2.322 131 K HA 0.097 4.414 4.320 -0.005 0.000 0.283 131 K C 0.762 177.417 176.600 0.092 0.000 1.042 131 K CA -0.222 56.117 56.287 0.086 0.000 0.958 131 K CB 0.962 33.487 32.500 0.041 0.000 0.984 131 K HN 0.685 nan 8.250 nan 0.000 0.473 132 E N 2.034 122.275 120.200 0.067 0.000 2.072 132 E HA -0.207 4.140 4.350 -0.005 0.000 0.191 132 E C 1.058 177.676 176.600 0.030 0.000 0.985 132 E CA 1.431 57.861 56.400 0.051 0.000 0.801 132 E CB 0.098 29.827 29.700 0.049 0.000 0.750 132 E HN 0.685 nan 8.360 nan 0.000 0.452 133 D N 0.899 121.315 120.400 0.027 0.000 2.317 133 D HA -0.039 4.598 4.640 -0.005 0.000 0.211 133 D C 1.127 177.436 176.300 0.015 0.000 0.966 133 D CA 0.304 54.316 54.000 0.019 0.000 0.876 133 D CB -0.342 40.469 40.800 0.017 0.000 0.927 133 D HN -0.027 nan 8.370 nan 0.000 0.519 134 G N 0.727 109.539 108.800 0.020 0.000 2.732 134 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.244 134 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.244 134 G C 0.935 175.829 174.900 -0.011 0.000 1.226 134 G CA -0.407 44.702 45.100 0.016 0.000 0.860 134 G HN -0.030 nan 8.290 nan 0.000 0.583 135 N N -0.099 118.592 118.700 -0.015 0.000 2.132 135 N HA -0.162 4.575 4.740 -0.005 0.000 0.191 135 N C 2.186 177.623 175.510 -0.121 0.000 1.015 135 N CA 1.372 54.397 53.050 -0.041 0.000 0.864 135 N CB -0.151 38.327 38.487 -0.014 0.000 1.006 135 N HN 0.487 nan 8.380 nan 0.000 0.430 136 I N 0.621 121.083 120.570 -0.181 0.000 2.206 136 I HA -0.118 4.049 4.170 -0.005 0.000 0.239 136 I C 2.300 178.167 176.117 -0.418 0.000 1.078 136 I CA 0.607 61.693 61.300 -0.356 0.000 1.367 136 I CB -0.466 37.242 38.000 -0.488 0.000 1.078 136 I HN 0.007 nan 8.210 nan 0.000 0.413 137 L N 0.359 121.423 121.223 -0.265 0.000 2.141 137 L HA -0.087 4.250 4.340 -0.005 0.000 0.209 137 L C 2.331 179.165 176.870 -0.061 0.000 1.094 137 L CA 1.345 56.066 54.840 -0.198 0.000 0.763 137 L CB -1.058 40.950 42.059 -0.085 0.000 0.908 137 L HN 0.423 nan 8.230 nan 0.000 0.437 138 G N -2.425 106.351 108.800 -0.039 0.000 2.776 138 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.209 138 G HA3 -0.137 3.820 3.960 -0.005 0.000 0.209 138 G C 0.331 175.289 174.900 0.097 0.000 1.145 138 G CA -0.230 44.889 45.100 0.032 0.000 0.791 138 G HN 0.576 nan 8.290 nan 0.000 0.530 139 H N -0.387 118.639 119.070 -0.073 0.000 2.499 139 H HA -0.120 4.433 4.556 -0.005 0.000 0.321 139 H C 0.557 175.868 175.328 -0.029 0.000 1.026 139 H CA 1.183 57.194 56.048 -0.063 0.000 1.077 139 H CB -0.732 28.991 29.762 -0.065 0.000 1.612 139 H HN 0.466 nan 8.280 nan 0.000 0.374 140 K N 1.097 121.510 120.400 0.022 0.000 2.438 140 K HA 0.298 4.615 4.320 -0.005 0.000 0.205 140 K C 0.505 177.125 176.600 0.032 0.000 1.033 140 K CA -0.050 56.256 56.287 0.032 0.000 1.089 140 K CB 1.187 33.697 32.500 0.018 0.000 0.857 140 K HN 0.187 nan 8.250 nan 0.000 0.522 141 L N 1.915 123.152 121.223 0.024 0.000 2.295 141 L HA 0.267 4.604 4.340 -0.005 0.000 0.285 141 L C 0.204 177.130 176.870 0.093 0.000 1.035 141 L CA -0.611 54.251 54.840 0.036 0.000 0.806 141 L CB 1.408 43.448 42.059 -0.032 0.000 1.214 141 L HN 0.092 nan 8.230 nan 0.000 0.426 142 E N 1.311 121.574 120.200 0.106 0.000 2.398 142 E HA -0.072 4.275 4.350 -0.005 0.000 0.263 142 E C -0.917 175.807 176.600 0.206 0.000 1.046 142 E CA -0.012 56.475 56.400 0.145 0.000 0.908 142 E CB 0.709 30.477 29.700 0.113 0.000 0.963 142 E HN 0.323 nan 8.360 nan 0.000 0.431 143 Y N 5.039 125.405 120.300 0.110 0.000 2.623 143 Y HA 0.058 4.605 4.550 -0.005 0.000 0.341 143 Y C -0.760 175.220 175.900 0.134 0.000 1.292 143 Y CA -0.177 58.002 58.100 0.132 0.000 1.840 143 Y CB -0.819 37.706 38.460 0.108 0.000 1.865 143 Y HN 0.471 nan 8.280 nan 0.000 0.440 144 N N 1.039 119.748 118.700 0.015 0.000 3.277 144 N HA 0.433 5.170 4.740 -0.005 0.000 0.278 144 N C -2.165 173.453 175.510 0.181 0.000 1.544 144 N CA -0.894 52.171 53.050 0.026 0.000 0.869 144 N CB 1.095 39.623 38.487 0.068 0.000 1.584 144 N HN 0.091 nan 8.380 nan 0.000 0.564 145 F N -0.621 119.324 119.950 -0.010 0.000 2.613 145 F HA 0.558 5.083 4.527 -0.003 0.000 0.314 145 F C -0.984 174.820 175.800 0.008 0.000 1.075 145 F CA -0.642 57.385 58.000 0.045 0.000 0.945 145 F CB 2.047 41.075 39.000 0.047 0.000 1.310 145 F HN 0.362 nan 8.300 nan 0.000 0.467 146 N N 1.113 119.651 118.700 -0.270 0.000 2.466 146 N HA 0.224 4.961 4.740 -0.005 0.000 0.294 146 N C -0.985 174.260 175.510 -0.443 0.000 1.129 146 N CA -0.445 52.423 53.050 -0.304 0.000 0.931 146 N CB 1.923 40.192 38.487 -0.364 0.000 1.193 146 N HN 0.448 nan 8.380 nan 0.000 0.500 147 S N 0.189 115.665 115.700 -0.373 0.000 2.533 147 S HA 0.125 4.592 4.470 -0.005 0.000 0.282 147 S C -0.842 173.417 174.600 -0.568 0.000 1.304 147 S CA 0.184 58.207 58.200 -0.294 0.000 1.063 147 S CB -0.245 62.872 63.200 -0.139 0.000 0.881 147 S HN 0.456 nan 8.310 nan 0.000 0.493 148 H N 2.216 121.318 119.070 0.054 0.000 2.980 148 H HA 0.410 4.963 4.556 -0.006 0.000 0.367 148 H C -0.688 174.604 175.328 -0.060 0.000 1.206 148 H CA -0.901 55.137 56.048 -0.017 0.000 1.126 148 H CB 1.337 31.064 29.762 -0.058 0.000 1.838 148 H HN 0.597 nan 8.280 nan 0.000 0.552 149 N N 0.482 119.182 118.700 -0.000 0.000 2.372 149 N HA 0.381 5.118 4.740 -0.005 0.000 0.291 149 N C -1.281 173.981 175.510 -0.414 0.000 1.024 149 N CA -0.626 52.268 53.050 -0.260 0.000 0.873 149 N CB 2.309 40.425 38.487 -0.619 0.000 1.206 149 N HN 0.076 nan 8.380 nan 0.000 0.486 150 V N 3.574 123.245 119.914 -0.405 0.000 2.277 150 V HA 0.190 4.307 4.120 -0.005 0.000 0.269 150 V C -0.835 175.127 176.094 -0.220 0.000 1.036 150 V CA -0.626 61.469 62.300 -0.341 0.000 0.821 150 V CB -0.791 30.781 31.823 -0.419 0.000 1.052 150 V HN 0.579 nan 8.190 nan 0.000 0.462 151 Y N 4.982 125.347 120.300 0.110 0.000 2.480 151 Y HA 0.456 5.003 4.550 -0.004 0.000 0.341 151 Y C 0.421 176.333 175.900 0.020 0.000 1.031 151 Y CA -0.110 58.033 58.100 0.072 0.000 1.295 151 Y CB 0.403 38.902 38.460 0.065 0.000 1.162 151 Y HN 0.447 nan 8.280 nan 0.000 0.523 152 I N 2.754 123.328 120.570 0.008 0.000 2.493 152 I HA 0.441 4.608 4.170 -0.005 0.000 0.298 152 I C -0.020 176.102 176.117 0.009 0.000 0.998 152 I CA -0.564 60.705 61.300 -0.052 0.000 1.137 152 I CB 2.190 40.072 38.000 -0.197 0.000 1.310 152 I HN 0.530 nan 8.210 nan 0.000 0.445 153 T N 4.429 118.985 114.554 0.003 0.000 2.916 153 T HA 0.727 5.074 4.350 -0.005 0.000 0.298 153 T C -0.593 174.085 174.700 -0.036 0.000 1.031 153 T CA -0.495 61.614 62.100 0.014 0.000 0.993 153 T CB 1.347 70.228 68.868 0.021 0.000 1.045 153 T HN 0.678 nan 8.240 nan 0.000 0.454 154 A N 2.743 125.552 122.820 -0.018 0.000 2.386 154 A HA 0.729 5.046 4.320 -0.005 0.000 0.248 154 A C 0.689 178.236 177.584 -0.060 0.000 1.082 154 A CA 0.281 52.284 52.037 -0.056 0.000 0.789 154 A CB -0.222 18.770 19.000 -0.014 0.000 1.025 154 A HN 1.443 nan 8.150 nan 0.000 0.490 155 T N 0.253 114.755 114.554 -0.087 0.000 2.949 155 T HA 0.701 5.048 4.350 -0.005 0.000 0.300 155 T C 0.268 174.944 174.700 -0.039 0.000 0.988 155 T CA 0.181 62.246 62.100 -0.059 0.000 0.993 155 T CB 0.409 69.232 68.868 -0.075 0.000 0.984 155 T HN 1.496 nan 8.240 nan 0.000 0.442 185 I N -0.132 119.979 120.570 -0.764 0.000 2.693 185 I HA 0.682 4.849 4.170 -0.005 0.000 0.303 185 I C -0.148 175.759 176.117 -0.350 0.000 1.025 185 I CA -0.861 60.060 61.300 -0.631 0.000 1.086 185 I CB 2.195 39.602 38.000 -0.989 0.000 1.268 185 I HN 0.468 nan 8.210 nan 0.000 0.440 186 K N 3.560 123.819 120.400 -0.236 0.000 2.385 186 K HA 0.934 5.251 4.320 -0.005 0.000 0.248 186 K C -1.568 174.947 176.600 -0.141 0.000 0.955 186 K CA -0.916 55.249 56.287 -0.204 0.000 0.816 186 K CB 2.259 34.643 32.500 -0.192 0.000 1.250 186 K HN 0.648 nan 8.250 nan 0.000 0.434 187 A N 1.687 124.409 122.820 -0.163 0.000 2.587 187 A HA 0.664 4.981 4.320 -0.005 0.000 0.293 187 A C -1.785 175.778 177.584 -0.036 0.000 1.087 187 A CA -0.936 51.095 52.037 -0.010 0.000 0.692 187 A CB 1.289 20.372 19.000 0.138 0.000 1.291 187 A HN 0.890 nan 8.150 nan 0.000 0.407 188 N N -0.910 117.885 118.700 0.159 0.000 2.331 188 N HA 0.831 5.568 4.740 -0.005 0.000 0.280 188 N C -0.910 174.825 175.510 0.374 0.000 1.155 188 N CA -0.663 52.472 53.050 0.143 0.000 0.822 188 N CB 1.665 40.228 38.487 0.127 0.000 1.619 188 N HN 1.145 nan 8.380 nan 0.000 0.476 189 F N -3.041 116.974 119.950 0.109 0.000 2.769 189 F HA 0.696 5.220 4.527 -0.005 0.000 0.313 189 F C -1.769 174.028 175.800 -0.006 0.000 1.146 189 F CA -0.903 57.142 58.000 0.074 0.000 0.934 189 F CB 1.333 40.328 39.000 -0.008 0.000 1.283 189 F HN 0.361 nan 8.300 nan 0.000 0.443 190 T N 2.145 116.758 114.554 0.098 0.000 2.786 190 T HA 0.608 4.955 4.350 -0.005 0.000 0.283 190 T C -0.803 173.761 174.700 -0.226 0.000 0.992 190 T CA -0.673 61.388 62.100 -0.064 0.000 0.954 190 T CB 1.648 70.489 68.868 -0.044 0.000 0.934 190 T HN 0.610 nan 8.240 nan 0.000 0.440 191 V N 4.472 124.163 119.914 -0.372 0.000 2.509 191 V HA 0.376 4.493 4.120 -0.005 0.000 0.284 191 V C 0.479 176.306 176.094 -0.445 0.000 1.047 191 V CA -0.772 61.035 62.300 -0.822 0.000 0.952 191 V CB 1.017 32.437 31.823 -0.671 0.000 0.988 191 V HN 0.725 nan 8.190 nan 0.000 0.469 192 R N 4.132 124.543 120.500 -0.150 0.000 2.280 192 R HA 0.362 4.699 4.340 -0.005 0.000 0.326 192 R C -0.750 175.452 176.300 -0.163 0.000 1.080 192 R CA -0.679 55.387 56.100 -0.056 0.000 1.002 192 R CB 0.352 30.693 30.300 0.068 0.000 1.136 192 R HN 0.678 nan 8.270 nan 0.000 0.509 193 H N 2.251 121.290 119.070 -0.052 0.000 2.819 193 H HA 0.066 4.619 4.556 -0.005 0.000 0.303 193 H C 0.089 175.402 175.328 -0.026 0.000 1.058 193 H CA -0.193 55.813 56.048 -0.069 0.000 1.471 193 H CB 0.442 30.226 29.762 0.037 0.000 1.480 193 H HN 0.442 nan 8.280 nan 0.000 0.517 194 N N 1.923 120.672 118.700 0.083 0.000 2.454 194 N HA 0.068 4.805 4.740 -0.005 0.000 0.260 194 N C -0.403 175.155 175.510 0.079 0.000 1.218 194 N CA -0.152 52.936 53.050 0.063 0.000 0.904 194 N CB 0.894 39.408 38.487 0.044 0.000 1.065 194 N HN 0.202 nan 8.380 nan 0.000 0.462 195 V N 2.102 122.054 119.914 0.063 0.000 2.532 195 V HA 0.067 4.184 4.120 -0.005 0.000 0.295 195 V C 1.239 177.362 176.094 0.048 0.000 1.041 195 V CA -0.512 61.822 62.300 0.055 0.000 0.926 195 V CB 1.668 33.520 31.823 0.048 0.000 0.992 195 V HN 0.758 nan 8.190 nan 0.000 0.457 196 E N 2.118 122.347 120.200 0.048 0.000 2.187 196 E HA -0.258 4.089 4.350 -0.005 0.000 0.199 196 E C 1.144 177.766 176.600 0.036 0.000 1.004 196 E CA 1.752 58.179 56.400 0.045 0.000 0.813 196 E CB 0.075 29.802 29.700 0.044 0.000 0.736 196 E HN 0.954 nan 8.360 nan 0.000 0.468 197 D N -1.335 119.084 120.400 0.032 0.000 2.328 197 D HA 0.023 4.660 4.640 -0.005 0.000 0.226 197 D C 1.199 177.513 176.300 0.024 0.000 1.066 197 D CA 0.742 54.757 54.000 0.025 0.000 0.861 197 D CB 0.389 41.202 40.800 0.022 0.000 0.912 197 D HN 0.230 nan 8.370 nan 0.000 0.521 198 G N -0.022 108.794 108.800 0.027 0.000 2.194 198 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.236 198 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.236 198 G C 0.553 175.466 174.900 0.023 0.000 0.987 198 G CA 0.467 45.581 45.100 0.024 0.000 0.635 198 G HN 0.797 nan 8.290 nan 0.000 0.520 199 S N -1.136 114.579 115.700 0.025 0.000 2.607 199 S HA 0.794 5.261 4.470 -0.005 0.000 0.272 199 S C 0.001 174.620 174.600 0.032 0.000 1.166 199 S CA -0.050 58.165 58.200 0.025 0.000 1.021 199 S CB 2.211 65.425 63.200 0.024 0.000 1.113 199 S HN 1.074 nan 8.310 nan 0.000 0.531 200 V N 1.675 121.609 119.914 0.034 0.000 2.531 200 V HA 0.467 4.584 4.120 -0.005 0.000 0.301 200 V C -0.880 175.250 176.094 0.061 0.000 1.034 200 V CA -0.557 61.769 62.300 0.044 0.000 0.865 200 V CB 1.616 33.456 31.823 0.028 0.000 0.995 200 V HN 0.935 nan 8.190 nan 0.000 0.424 201 Q N 4.824 124.684 119.800 0.101 0.000 2.322 201 Q HA 0.512 4.849 4.340 -0.005 0.000 0.256 201 Q C -1.100 174.981 176.000 0.135 0.000 0.960 201 Q CA 0.008 55.895 55.803 0.140 0.000 0.934 201 Q CB 1.035 29.895 28.738 0.203 0.000 1.200 201 Q HN 0.690 nan 8.270 nan 0.000 0.435 202 L N 2.864 124.132 121.223 0.075 0.000 2.397 202 L HA 0.651 4.988 4.340 -0.005 0.000 0.271 202 L C -0.187 176.670 176.870 -0.022 0.000 1.148 202 L CA -0.714 54.127 54.840 0.001 0.000 0.825 202 L CB 1.030 43.073 42.059 -0.027 0.000 1.117 202 L HN 0.793 nan 8.230 nan 0.000 0.456 203 A N 2.434 125.164 122.820 -0.150 0.000 2.410 203 A HA 0.335 4.652 4.320 -0.005 0.000 0.289 203 A C -0.854 176.549 177.584 -0.302 0.000 1.200 203 A CA -0.617 51.196 52.037 -0.374 0.000 0.751 203 A CB 0.863 19.626 19.000 -0.395 0.000 1.161 203 A HN 0.751 nan 8.150 nan 0.000 0.459 204 D N 1.182 121.362 120.400 -0.367 0.000 2.348 204 D HA 0.391 5.028 4.640 -0.005 0.000 0.253 204 D C -0.428 175.610 176.300 -0.437 0.000 1.161 204 D CA 0.569 54.395 54.000 -0.289 0.000 0.876 204 D CB 0.333 40.991 40.800 -0.237 0.000 1.160 204 D HN 0.582 nan 8.370 nan 0.000 0.459 205 H N 2.737 121.487 119.070 -0.533 0.000 2.638 205 H HA 0.292 4.845 4.556 -0.006 0.000 0.317 205 H C -1.293 173.775 175.328 -0.434 0.000 1.006 205 H CA -0.578 55.056 56.048 -0.690 0.000 1.222 205 H CB 0.631 29.402 29.762 -1.651 0.000 1.419 205 H HN 0.383 nan 8.280 nan 0.000 0.489 206 Y N 2.641 122.784 120.300 -0.262 0.000 2.364 206 Y HA 0.400 4.947 4.550 -0.005 0.000 0.340 206 Y C -0.777 175.089 175.900 -0.057 0.000 0.975 206 Y CA -0.544 57.477 58.100 -0.131 0.000 1.089 206 Y CB 1.334 39.730 38.460 -0.106 0.000 1.192 206 Y HN 0.608 nan 8.280 nan 0.000 0.454 207 Q N 4.379 123.902 119.800 -0.462 0.000 2.389 207 Q HA 0.521 4.858 4.340 -0.005 0.000 0.277 207 Q C -1.996 173.844 176.000 -0.266 0.000 1.082 207 Q CA -0.844 54.843 55.803 -0.193 0.000 0.810 207 Q CB 2.254 30.997 28.738 0.008 0.000 1.374 207 Q HN 0.815 nan 8.270 nan 0.000 0.422 208 Q N 1.922 121.674 119.800 -0.080 0.000 2.315 208 Q HA 0.489 4.826 4.340 -0.005 0.000 0.273 208 Q C -1.658 174.355 176.000 0.021 0.000 1.053 208 Q CA -0.825 54.940 55.803 -0.063 0.000 0.817 208 Q CB 2.267 30.997 28.738 -0.014 0.000 1.326 208 Q HN 0.522 nan 8.270 nan 0.000 0.423 209 N N 0.704 119.382 118.700 -0.037 0.000 2.448 209 N HA 0.410 5.147 4.740 -0.005 0.000 0.279 209 N C -1.607 173.937 175.510 0.056 0.000 1.025 209 N CA -0.448 52.635 53.050 0.055 0.000 0.898 209 N CB 2.063 40.537 38.487 -0.023 0.000 1.303 209 N HN 0.311 nan 8.380 nan 0.000 0.495 210 T N 2.892 117.563 114.554 0.194 0.000 2.771 210 T HA 0.457 4.804 4.350 -0.005 0.000 0.281 210 T C -2.492 172.400 174.700 0.320 0.000 0.982 210 T CA -1.394 60.828 62.100 0.204 0.000 0.978 210 T CB 1.393 70.345 68.868 0.139 0.000 0.930 210 T HN 0.265 nan 8.240 nan 0.000 0.447 211 P HA 0.275 nan 4.420 nan 0.000 0.272 211 P C 0.449 177.855 177.300 0.177 0.000 1.230 211 P CA -0.291 62.978 63.100 0.281 0.000 0.788 211 P CB 1.076 32.899 31.700 0.205 0.000 0.949 212 I N 0.081 120.734 120.570 0.138 0.000 2.512 212 I HA 0.078 4.245 4.170 -0.005 0.000 0.247 212 I C 1.752 177.912 176.117 0.072 0.000 1.094 212 I CA 0.598 61.956 61.300 0.097 0.000 1.427 212 I CB -0.901 37.148 38.000 0.081 0.000 1.149 212 I HN 0.381 nan 8.210 nan 0.000 0.438 213 G N 0.498 109.334 108.800 0.060 0.000 2.716 213 G HA2 -0.026 3.931 3.960 -0.005 0.000 0.251 213 G HA3 -0.026 3.931 3.960 -0.005 0.000 0.251 213 G C -0.104 174.820 174.900 0.040 0.000 1.224 213 G CA -0.009 45.115 45.100 0.041 0.000 0.891 213 G HN 0.187 nan 8.290 nan 0.000 0.561 214 D N -0.790 119.627 120.400 0.029 0.000 2.423 214 D HA 0.145 4.782 4.640 -0.005 0.000 0.208 214 D C 1.638 177.950 176.300 0.020 0.000 1.068 214 D CA 0.348 54.365 54.000 0.028 0.000 0.860 214 D CB 0.205 41.020 40.800 0.024 0.000 0.992 214 D HN 0.474 nan 8.370 nan 0.000 0.504 215 G N 1.937 110.744 108.800 0.011 0.000 2.636 215 G HA2 0.309 4.266 3.960 -0.005 0.000 0.246 215 G HA3 0.309 4.266 3.960 -0.005 0.000 0.246 215 G C -1.976 172.923 174.900 -0.002 0.000 1.216 215 G CA -0.735 44.366 45.100 0.001 0.000 0.854 215 G HN -0.052 nan 8.290 nan 0.000 0.572 216 P HA 0.129 nan 4.420 nan 0.000 0.261 216 P C 0.280 177.568 177.300 -0.020 0.000 1.203 216 P CA -0.055 63.042 63.100 -0.006 0.000 0.767 216 P CB 0.554 32.247 31.700 -0.012 0.000 0.785 217 V N 2.008 121.922 119.914 -0.001 0.000 2.997 217 V HA 0.401 4.518 4.120 -0.005 0.000 0.311 217 V C 0.205 176.306 176.094 0.012 0.000 1.066 217 V CA -1.159 61.130 62.300 -0.017 0.000 1.039 217 V CB 0.847 32.702 31.823 0.053 0.000 1.081 217 V HN 0.165 nan 8.190 nan 0.000 0.467 218 L N 2.663 123.882 121.223 -0.006 0.000 2.312 218 L HA 0.530 4.867 4.340 -0.005 0.000 0.281 218 L C -0.220 176.708 176.870 0.096 0.000 1.070 218 L CA 0.069 54.912 54.840 0.004 0.000 0.805 218 L CB 0.908 42.921 42.059 -0.076 0.000 1.174 218 L HN 0.607 nan 8.230 nan 0.000 0.434 219 L N 6.541 127.800 121.223 0.059 0.000 2.324 219 L HA 0.464 4.801 4.340 -0.005 0.000 0.274 219 L C -1.957 174.967 176.870 0.091 0.000 1.012 219 L CA -1.500 53.377 54.840 0.061 0.000 0.859 219 L CB 1.344 43.426 42.059 0.037 0.000 1.224 219 L HN 0.488 nan 8.230 nan 0.000 0.429 220 P HA 0.187 nan 4.420 nan 0.000 0.274 220 P C -0.989 176.386 177.300 0.125 0.000 1.231 220 P CA -0.554 62.687 63.100 0.235 0.000 0.790 220 P CB 0.980 32.768 31.700 0.147 0.000 0.951 221 D N 0.275 120.677 120.400 0.004 0.000 2.382 221 D HA 0.086 4.723 4.640 -0.005 0.000 0.240 221 D C 0.312 176.594 176.300 -0.029 0.000 1.146 221 D CA 0.156 54.110 54.000 -0.076 0.000 0.897 221 D CB -0.223 40.470 40.800 -0.179 0.000 1.197 221 D HN 0.290 nan 8.370 nan 0.000 0.432 222 N N 1.946 120.676 118.700 0.049 0.000 2.357 222 N HA 0.059 4.796 4.740 -0.005 0.000 0.257 222 N C -0.059 175.566 175.510 0.192 0.000 1.250 222 N CA 0.353 53.482 53.050 0.131 0.000 0.862 222 N CB 0.251 38.798 38.487 0.101 0.000 1.066 222 N HN 0.488 nan 8.380 nan 0.000 0.468 223 H N 0.319 119.425 119.070 0.060 0.000 2.948 223 H HA 0.289 4.842 4.556 -0.005 0.000 0.315 223 H C -1.557 173.854 175.328 0.138 0.000 1.360 223 H CA -0.914 55.160 56.048 0.043 0.000 1.125 223 H CB 0.586 30.298 29.762 -0.083 0.000 1.844 223 H HN 0.548 nan 8.280 nan 0.000 0.529 224 Y N -0.161 120.032 120.300 -0.179 0.000 2.602 224 Y HA 0.719 5.266 4.550 -0.003 0.000 0.342 224 Y C -1.393 174.348 175.900 -0.265 0.000 1.029 224 Y CA -1.506 56.370 58.100 -0.373 0.000 1.080 224 Y CB 1.498 39.603 38.460 -0.591 0.000 1.284 224 Y HN 0.497 nan 8.280 nan 0.000 0.485 225 L N 2.565 123.735 121.223 -0.089 0.000 2.317 225 L HA 0.536 4.873 4.340 -0.005 0.000 0.281 225 L C -0.095 176.817 176.870 0.069 0.000 1.024 225 L CA -0.983 53.804 54.840 -0.088 0.000 0.810 225 L CB 1.969 43.989 42.059 -0.066 0.000 1.240 225 L HN 0.826 nan 8.230 nan 0.000 0.427 226 S N 2.289 117.996 115.700 0.011 0.000 2.429 226 S HA 0.535 5.002 4.470 -0.005 0.000 0.302 226 S C -1.028 173.555 174.600 -0.029 0.000 1.115 226 S CA -0.306 57.942 58.200 0.080 0.000 1.095 226 S CB 0.317 63.580 63.200 0.105 0.000 0.987 226 S HN 0.336 nan 8.310 nan 0.000 0.474 227 Y N 2.744 123.019 120.300 -0.042 0.000 2.409 227 Y HA 0.531 5.078 4.550 -0.005 0.000 0.339 227 Y C 0.430 176.342 175.900 0.020 0.000 1.033 227 Y CA -0.477 57.611 58.100 -0.020 0.000 1.094 227 Y CB 1.979 40.410 38.460 -0.048 0.000 1.210 227 Y HN 0.606 nan 8.280 nan 0.000 0.456 228 Q N 1.726 121.643 119.800 0.195 0.000 2.289 228 Q HA 0.553 4.890 4.340 -0.005 0.000 0.270 228 Q C -1.521 174.621 176.000 0.237 0.000 1.038 228 Q CA -0.805 55.102 55.803 0.174 0.000 0.812 228 Q CB 2.656 31.449 28.738 0.091 0.000 1.300 228 Q HN 0.615 nan 8.270 nan 0.000 0.427 229 T N 1.245 115.925 114.554 0.210 0.000 2.928 229 T HA 0.490 4.837 4.350 -0.005 0.000 0.296 229 T C -0.804 173.973 174.700 0.127 0.000 1.000 229 T CA -0.493 61.697 62.100 0.151 0.000 0.989 229 T CB 1.404 70.288 68.868 0.027 0.000 1.005 229 T HN 0.256 nan 8.240 nan 0.000 0.442 230 V N 4.507 124.478 119.914 0.096 0.000 2.495 230 V HA 0.587 4.704 4.120 -0.005 0.000 0.298 230 V C -0.480 175.611 176.094 -0.004 0.000 1.031 230 V CA -0.928 61.411 62.300 0.066 0.000 0.871 230 V CB 1.602 33.483 31.823 0.098 0.000 0.988 230 V HN 0.720 nan 8.190 nan 0.000 0.432 231 L N 4.545 125.729 121.223 -0.065 0.000 2.341 231 L HA 0.887 5.224 4.340 -0.005 0.000 0.278 231 L C 0.130 176.997 176.870 -0.005 0.000 1.005 231 L CA -0.123 54.612 54.840 -0.175 0.000 0.818 231 L CB 1.877 43.562 42.059 -0.624 0.000 1.259 231 L HN 0.871 nan 8.230 nan 0.000 0.418 232 S N 1.704 117.481 115.700 0.129 0.000 2.752 232 S HA 0.666 5.133 4.470 -0.005 0.000 0.284 232 S C -1.047 173.667 174.600 0.191 0.000 1.189 232 S CA -1.087 57.270 58.200 0.261 0.000 0.835 232 S CB 2.372 65.661 63.200 0.147 0.000 1.192 232 S HN 0.539 nan 8.310 nan 0.000 0.506 233 K N -0.078 120.387 120.400 0.109 0.000 2.280 233 K HA 0.521 4.838 4.320 -0.005 0.000 0.234 233 K C -1.544 175.180 176.600 0.206 0.000 1.028 233 K CA -0.721 55.602 56.287 0.061 0.000 0.882 233 K CB 1.032 33.459 32.500 -0.122 0.000 1.194 233 K HN 0.731 nan 8.250 nan 0.000 0.458 234 D N 1.301 121.971 120.400 0.449 0.000 2.347 234 D HA 0.170 4.807 4.640 -0.005 0.000 0.235 234 D C -1.856 174.493 176.300 0.081 0.000 1.149 234 D CA -2.079 52.020 54.000 0.165 0.000 0.850 234 D CB 1.249 42.062 40.800 0.020 0.000 1.061 234 D HN 0.078 nan 8.370 nan 0.000 0.487 235 P HA -0.171 nan 4.420 nan 0.000 0.219 235 P C -0.510 176.794 177.300 0.006 0.000 1.149 235 P CA 1.254 64.372 63.100 0.031 0.000 0.835 235 P CB 0.093 31.805 31.700 0.019 0.000 0.778 236 N N -1.308 117.377 118.700 -0.025 0.000 2.541 236 N HA 0.166 4.903 4.740 -0.005 0.000 0.297 236 N C -0.530 174.920 175.510 -0.100 0.000 1.503 236 N CA -0.210 52.812 53.050 -0.047 0.000 0.919 236 N CB 0.289 38.753 38.487 -0.038 0.000 1.305 236 N HN 0.011 nan 8.380 nan 0.000 0.501 237 E N 1.150 121.251 120.200 -0.164 0.000 2.165 237 E HA 0.540 4.887 4.350 -0.005 0.000 0.266 237 E C -0.084 176.445 176.600 -0.119 0.000 0.889 237 E CA -0.492 55.752 56.400 -0.260 0.000 0.756 237 E CB 0.480 29.742 29.700 -0.729 0.000 1.131 237 E HN 0.236 nan 8.360 nan 0.000 0.411 242 M N 2.672 121.766 119.600 -0.844 0.000 2.325 242 M HA 0.442 4.919 4.480 -0.005 0.000 0.285 242 M C -2.051 174.155 176.300 -0.157 0.000 1.119 242 M CA -0.654 54.246 55.300 -0.667 0.000 0.959 242 M CB 2.127 34.114 32.600 -1.023 0.000 1.737 242 M HN 0.386 nan 8.290 nan 0.000 0.486 243 V N 4.315 124.211 119.914 -0.030 0.000 2.617 243 V HA 0.675 4.792 4.120 -0.005 0.000 0.298 243 V C -0.912 175.205 176.094 0.039 0.000 1.048 243 V CA -0.746 61.576 62.300 0.037 0.000 0.964 243 V CB 1.663 33.515 31.823 0.048 0.000 1.004 243 V HN 0.764 nan 8.190 nan 0.000 0.466 244 L N 4.714 125.970 121.223 0.055 0.000 2.439 244 L HA 0.576 4.913 4.340 -0.005 0.000 0.270 244 L C -1.212 175.658 176.870 -0.001 0.000 0.972 244 L CA -0.121 54.748 54.840 0.050 0.000 0.836 244 L CB 1.596 43.768 42.059 0.188 0.000 1.255 244 L HN 0.413 nan 8.230 nan 0.000 0.404 245 L N 4.146 125.367 121.223 -0.003 0.000 2.317 245 L HA 0.599 4.936 4.340 -0.005 0.000 0.281 245 L C -0.367 176.474 176.870 -0.048 0.000 1.024 245 L CA -0.284 54.535 54.840 -0.035 0.000 0.810 245 L CB 1.789 43.922 42.059 0.122 0.000 1.240 245 L HN 0.704 nan 8.230 nan 0.000 0.427 246 E N 3.029 123.093 120.200 -0.226 0.000 2.256 246 E HA 0.411 4.758 4.350 -0.005 0.000 0.268 246 E C -1.664 174.679 176.600 -0.429 0.000 0.877 246 E CA -0.426 55.881 56.400 -0.155 0.000 0.757 246 E CB 2.333 31.991 29.700 -0.070 0.000 1.183 246 E HN 0.246 nan 8.360 nan 0.000 0.418 247 F N 1.990 121.870 119.950 -0.116 0.000 2.382 247 F HA 0.339 4.862 4.527 -0.005 0.000 0.361 247 F C -0.400 175.233 175.800 -0.279 0.000 1.109 247 F CA -0.823 57.085 58.000 -0.152 0.000 1.031 247 F CB 1.385 40.330 39.000 -0.092 0.000 1.234 247 F HN 0.091 nan 8.300 nan 0.000 0.445 248 V N 2.604 122.369 119.914 -0.248 0.000 2.444 248 V HA 0.631 4.748 4.120 -0.005 0.000 0.294 248 V C -0.351 175.574 176.094 -0.281 0.000 1.022 248 V CA -0.534 61.481 62.300 -0.474 0.000 0.850 248 V CB 1.805 33.191 31.823 -0.730 0.000 0.992 248 V HN 0.751 nan 8.190 nan 0.000 0.426 249 T N 3.100 117.501 114.554 -0.256 0.000 2.900 249 T HA 0.766 5.113 4.350 -0.005 0.000 0.295 249 T C -0.074 174.454 174.700 -0.286 0.000 1.044 249 T CA -0.433 61.542 62.100 -0.209 0.000 0.995 249 T CB 2.012 70.810 68.868 -0.116 0.000 1.072 249 T HN 0.922 nan 8.240 nan 0.000 0.473 250 A N 1.486 124.084 122.820 -0.371 0.000 2.316 250 A HA 0.946 5.263 4.320 -0.005 0.000 0.284 250 A C 0.141 177.526 177.584 -0.332 0.000 1.115 250 A CA -0.313 51.460 52.037 -0.440 0.000 0.812 250 A CB 0.350 18.899 19.000 -0.752 0.000 1.064 250 A HN 1.277 nan 8.150 nan 0.000 0.489 251 A N -0.091 122.427 122.820 -0.503 0.000 2.534 251 A HA 0.893 5.210 4.320 -0.005 0.000 0.300 251 A C 0.601 177.819 177.584 -0.609 0.000 1.223 251 A CA 0.041 51.765 52.037 -0.523 0.000 0.666 251 A CB 0.238 18.911 19.000 -0.545 0.000 1.316 251 A HN 2.573 nan 8.150 nan 0.000 0.468 252 G N -1.363 107.237 108.800 -0.333 0.000 2.697 252 G HA2 0.012 3.969 3.960 -0.005 0.000 0.200 252 G HA3 0.012 3.969 3.960 -0.005 0.000 0.200 252 G C 0.111 175.022 174.900 0.019 0.000 1.106 252 G CA 0.184 45.259 45.100 -0.043 0.000 0.748 252 G HN 1.888 nan 8.290 nan 0.000 0.503 253 I N 1.220 121.758 120.570 -0.053 0.000 2.436 253 I HA 0.742 4.909 4.170 -0.005 0.000 0.289 253 I C 0.902 176.917 176.117 -0.170 0.000 1.010 253 I CA -0.298 60.953 61.300 -0.081 0.000 1.098 253 I CB 1.890 39.827 38.000 -0.104 0.000 1.266 253 I HN 0.340 nan 8.210 nan 0.000 0.434 254 T N 3.687 118.154 114.554 -0.146 0.000 3.241 254 T HA 0.717 5.064 4.350 -0.005 0.000 0.191 254 T C 0.059 174.592 174.700 -0.279 0.000 0.706 254 T CA -0.188 61.821 62.100 -0.151 0.000 2.251 254 T CB 0.551 69.406 68.868 -0.023 0.000 2.592 254 T HN 0.710 nan 8.240 nan 0.000 0.351 255 L N 0.000 121.173 121.223 -0.083 0.000 2.949 255 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 255 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 255 L CB 0.000 42.074 42.059 0.025 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502