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 2guj_1_B DATA FIRST_RESID 5 DATA SEQUENCE AQNTISGKEG RLFLDGEEXA HIKTFEANVE KNKSEVNIXG RRXTGHKTTG DATA SEQUENCE ANGTGTATFY KVTSKFVLLX XDYVKKGSDP YFTLQAVLDD QSSGRGTERV DATA SEQUENCE TLYDVNFDSA KIASLDXXXX XXEEEVPFTF EDFDVPEKLS DTF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.565 177.584 -0.032 0.000 1.274 5 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 5 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 6 Q N 1.092 120.874 119.800 -0.031 0.000 2.360 6 Q HA 0.228 4.569 4.340 0.001 0.000 0.202 6 Q C 0.671 176.645 176.000 -0.043 0.000 0.915 6 Q CA 0.899 56.679 55.803 -0.037 0.000 0.943 6 Q CB -0.423 28.297 28.738 -0.030 0.000 1.064 6 Q HN 0.627 nan 8.270 nan 0.000 0.511 7 N N -0.262 118.414 118.700 -0.040 0.000 2.416 7 N HA -0.030 4.710 4.740 0.001 0.000 0.215 7 N C -0.083 175.386 175.510 -0.068 0.000 1.208 7 N CA -0.095 52.928 53.050 -0.045 0.000 0.834 7 N CB 0.287 38.757 38.487 -0.029 0.000 1.072 7 N HN 0.103 nan 8.380 nan 0.000 0.472 8 T N 0.108 114.615 114.554 -0.078 0.000 2.771 8 T HA 0.452 4.802 4.350 0.001 0.000 0.290 8 T C -0.312 174.297 174.700 -0.151 0.000 1.005 8 T CA -0.331 61.709 62.100 -0.100 0.000 0.944 8 T CB 0.669 69.482 68.868 -0.091 0.000 1.147 8 T HN 0.204 nan 8.240 nan 0.000 0.534 9 I N 1.378 121.838 120.570 -0.183 0.000 2.741 9 I HA 0.475 4.646 4.170 0.001 0.000 0.288 9 I C -1.379 174.555 176.117 -0.304 0.000 1.482 9 I CA -0.175 60.982 61.300 -0.238 0.000 1.050 9 I CB 1.452 39.254 38.000 -0.330 0.000 1.388 9 I HN 0.841 nan 8.210 nan 0.000 0.428 10 S N 4.825 120.299 115.700 -0.376 0.000 2.570 10 S HA 0.990 5.460 4.470 0.001 0.000 0.270 10 S C -0.945 173.274 174.600 -0.636 0.000 1.149 10 S CA -0.108 57.667 58.200 -0.709 0.000 0.837 10 S CB 2.060 64.958 63.200 -0.504 0.000 1.124 10 S HN 1.180 nan 8.310 nan 0.000 0.465 11 G N 1.228 109.456 108.800 -0.954 0.000 2.733 11 G HA2 0.538 4.498 3.960 0.001 0.000 0.297 11 G HA3 0.538 4.498 3.960 0.001 0.000 0.297 11 G C -1.189 173.640 174.900 -0.120 0.000 1.422 11 G CA -0.788 44.131 45.100 -0.301 0.000 0.942 11 G HN 0.630 nan 8.290 nan 0.000 0.510 12 K N 0.630 121.005 120.400 -0.042 0.000 2.143 12 K HA 0.113 4.434 4.320 0.001 0.000 0.239 12 K C 0.599 177.231 176.600 0.052 0.000 1.048 12 K CA -0.167 56.114 56.287 -0.010 0.000 0.867 12 K CB 0.256 32.735 32.500 -0.035 0.000 1.088 12 K HN 0.687 nan 8.250 nan 0.000 0.510 13 E N 0.154 120.361 120.200 0.012 0.000 3.483 13 E HA -0.195 4.155 4.350 0.001 0.000 0.319 13 E C 0.214 176.820 176.600 0.010 0.000 0.731 13 E CA 0.753 57.149 56.400 -0.006 0.000 1.104 13 E CB -0.305 29.358 29.700 -0.062 0.000 0.841 13 E HN 0.647 nan 8.360 nan 0.000 0.518 14 G N 2.335 111.137 108.800 0.003 0.000 2.708 14 G HA2 0.653 4.613 3.960 0.001 0.000 0.289 14 G HA3 0.653 4.613 3.960 0.001 0.000 0.289 14 G C -1.186 173.686 174.900 -0.047 0.000 1.416 14 G CA -0.904 44.186 45.100 -0.017 0.000 0.829 14 G HN 0.250 nan 8.290 nan 0.000 0.480 15 R N -0.749 119.755 120.500 0.006 0.000 2.628 15 R HA 0.561 4.902 4.340 0.001 0.000 0.288 15 R C -0.495 175.882 176.300 0.128 0.000 0.980 15 R CA -0.674 55.427 56.100 0.002 0.000 0.891 15 R CB 1.990 32.263 30.300 -0.045 0.000 1.188 15 R HN 0.673 nan 8.270 nan 0.000 0.450 16 L N -0.313 120.900 121.223 -0.017 0.000 2.307 16 L HA 0.730 5.070 4.340 0.001 0.000 0.284 16 L C -1.253 175.702 176.870 0.141 0.000 1.023 16 L CA -0.561 54.376 54.840 0.161 0.000 0.810 16 L CB 0.965 43.069 42.059 0.074 0.000 1.231 16 L HN 0.305 nan 8.230 nan 0.000 0.423 17 F N 4.032 124.050 119.950 0.112 0.000 2.444 17 F HA 0.498 5.025 4.527 0.000 0.000 0.342 17 F C -0.057 175.846 175.800 0.173 0.000 1.121 17 F CA -0.916 57.157 58.000 0.122 0.000 0.997 17 F CB 1.757 40.804 39.000 0.079 0.000 1.130 17 F HN 0.454 nan 8.300 nan 0.000 0.454 18 L N 4.349 125.755 121.223 0.304 0.000 2.261 18 L HA 0.273 4.613 4.340 0.001 0.000 0.289 18 L C 0.649 177.631 176.870 0.187 0.000 1.059 18 L CA -0.054 54.921 54.840 0.225 0.000 0.816 18 L CB 0.245 42.423 42.059 0.199 0.000 1.191 18 L HN 0.672 nan 8.230 nan 0.000 0.431 19 D N 3.950 124.444 120.400 0.157 0.000 2.782 19 D HA -0.247 4.393 4.640 0.001 0.000 0.230 19 D C 0.896 177.277 176.300 0.134 0.000 1.165 19 D CA 1.452 55.526 54.000 0.123 0.000 0.664 19 D CB -0.451 40.405 40.800 0.094 0.000 1.056 19 D HN 1.099 nan 8.370 nan 0.000 0.423 20 G N -0.757 108.163 108.800 0.199 0.000 2.545 20 G HA2 -0.224 3.737 3.960 0.001 0.000 0.195 20 G HA3 -0.224 3.737 3.960 0.001 0.000 0.195 20 G C 0.034 175.086 174.900 0.253 0.000 1.009 20 G CA 0.062 45.289 45.100 0.212 0.000 0.703 20 G HN 0.439 nan 8.290 nan 0.000 0.479 21 E N 1.586 121.895 120.200 0.183 0.000 2.167 21 E HA 0.498 4.848 4.350 0.001 0.000 0.284 21 E C 0.314 176.899 176.600 -0.025 0.000 1.016 21 E CA -0.310 56.148 56.400 0.097 0.000 0.817 21 E CB 1.570 31.323 29.700 0.087 0.000 1.080 21 E HN 0.454 nan 8.360 nan 0.000 0.397 25 H N 2.494 121.570 119.070 0.010 0.000 3.092 25 H HA 0.240 4.797 4.556 0.000 0.000 0.263 25 H C 0.197 175.603 175.328 0.131 0.000 1.611 25 H CA -0.094 56.009 56.048 0.092 0.000 1.457 25 H CB 0.382 30.307 29.762 0.271 0.000 1.731 25 H HN 0.646 nan 8.280 nan 0.000 0.532 26 I N 2.912 123.518 120.570 0.060 0.000 2.471 26 I HA -0.015 4.156 4.170 0.001 0.000 0.286 26 I C 0.364 176.468 176.117 -0.022 0.000 1.079 26 I CA -0.273 60.947 61.300 -0.132 0.000 1.398 26 I CB 0.354 38.029 38.000 -0.541 0.000 1.403 26 I HN 0.316 nan 8.210 nan 0.000 0.530 27 K N 4.008 124.431 120.400 0.038 0.000 2.959 27 K HA 0.216 4.536 4.320 0.001 0.000 0.336 27 K C 0.093 176.738 176.600 0.074 0.000 0.984 27 K CA -0.063 56.257 56.287 0.055 0.000 1.325 27 K CB -0.056 32.490 32.500 0.077 0.000 1.390 27 K HN 0.665 nan 8.250 nan 0.000 0.615 28 T N 0.544 115.133 114.554 0.058 0.000 2.903 28 T HA 0.137 4.487 4.350 0.001 0.000 0.299 28 T C -0.526 174.250 174.700 0.127 0.000 1.041 28 T CA 0.489 62.616 62.100 0.046 0.000 1.138 28 T CB -0.640 68.232 68.868 0.005 0.000 1.040 28 T HN 0.295 nan 8.240 nan 0.000 0.524 29 F N 2.224 122.169 119.950 -0.008 0.000 2.619 29 F HA 0.735 5.262 4.527 0.000 0.000 0.308 29 F C -1.121 174.696 175.800 0.029 0.000 1.097 29 F CA -1.212 56.812 58.000 0.040 0.000 0.953 29 F CB 1.732 40.751 39.000 0.032 0.000 1.287 29 F HN 0.589 nan 8.300 nan 0.000 0.446 30 E N 3.042 123.189 120.200 -0.089 0.000 2.294 30 E HA 0.656 5.006 4.350 0.001 0.000 0.272 30 E C -1.555 175.041 176.600 -0.006 0.000 0.896 30 E CA -0.705 55.542 56.400 -0.255 0.000 0.802 30 E CB 1.780 31.368 29.700 -0.186 0.000 1.267 30 E HN 1.124 nan 8.360 nan 0.000 0.406 31 A N 3.885 126.717 122.820 0.021 0.000 2.517 31 A HA 0.680 5.000 4.320 0.001 0.000 0.280 31 A C -0.272 177.322 177.584 0.015 0.000 1.353 31 A CA -0.627 51.447 52.037 0.061 0.000 0.907 31 A CB 0.885 19.870 19.000 -0.024 0.000 1.495 31 A HN 0.679 nan 8.150 nan 0.000 0.506 32 N N 0.408 119.200 118.700 0.155 0.000 2.827 32 N HA 0.248 4.989 4.740 0.001 0.000 0.240 32 N C -0.946 174.667 175.510 0.172 0.000 1.352 32 N CA -0.209 52.895 53.050 0.091 0.000 0.760 32 N CB 1.547 40.052 38.487 0.031 0.000 1.426 32 N HN 0.570 nan 8.380 nan 0.000 0.561 33 V N -0.290 119.705 119.914 0.136 0.000 2.584 33 V HA 0.029 4.150 4.120 0.001 0.000 0.303 33 V C 0.949 177.070 176.094 0.046 0.000 1.035 33 V CA -0.087 62.297 62.300 0.141 0.000 1.172 33 V CB 0.390 32.241 31.823 0.047 0.000 0.896 33 V HN 0.507 nan 8.190 nan 0.000 0.486 34 E N 4.445 124.649 120.200 0.006 0.000 2.290 34 E HA 0.140 4.490 4.350 0.001 0.000 0.277 34 E C -0.010 176.590 176.600 -0.001 0.000 1.035 34 E CA -0.564 55.826 56.400 -0.017 0.000 0.873 34 E CB 0.699 30.367 29.700 -0.053 0.000 1.029 34 E HN 0.815 nan 8.360 nan 0.000 0.419 35 K N 5.217 125.616 120.400 -0.002 0.000 2.231 35 K HA 0.157 4.478 4.320 0.001 0.000 0.255 35 K C -1.146 175.453 176.600 -0.002 0.000 1.108 35 K CA -0.387 55.902 56.287 0.003 0.000 0.997 35 K CB 0.124 32.625 32.500 0.002 0.000 1.549 35 K HN 0.331 nan 8.250 nan 0.000 0.419 36 N N 3.151 121.850 118.700 -0.002 0.000 2.321 36 N HA 0.250 4.990 4.740 0.001 0.000 0.299 36 N C -1.104 174.405 175.510 -0.002 0.000 1.048 36 N CA -0.300 52.747 53.050 -0.005 0.000 0.836 36 N CB 1.106 39.587 38.487 -0.010 0.000 1.269 36 N HN 0.546 nan 8.380 nan 0.000 0.486 37 K N -0.401 119.997 120.400 -0.002 0.000 1.987 37 K HA -0.222 4.098 4.320 0.001 0.000 0.206 37 K C -0.522 176.078 176.600 -0.000 0.000 1.587 37 K CA 1.600 57.886 56.287 -0.001 0.000 0.589 37 K CB -1.312 31.186 32.500 -0.002 0.000 0.682 37 K HN 0.686 nan 8.250 nan 0.000 0.876 38 S N 1.822 117.522 115.700 -0.000 0.000 3.455 38 S HA 0.329 4.799 4.470 0.001 0.000 0.288 38 S C -0.432 174.169 174.600 0.001 0.000 1.231 38 S CA 0.148 58.348 58.200 -0.000 0.000 1.031 38 S CB 0.319 63.518 63.200 -0.001 0.000 1.570 38 S HN 0.423 nan 8.310 nan 0.000 0.519 39 E N 2.093 122.295 120.200 0.003 0.000 2.593 39 E HA 0.206 4.556 4.350 0.001 0.000 0.362 39 E C 0.232 176.837 176.600 0.008 0.000 0.962 39 E CA -0.291 56.112 56.400 0.006 0.000 0.760 39 E CB 0.677 30.383 29.700 0.010 0.000 1.521 39 E HN 0.226 nan 8.360 nan 0.000 0.384 40 V N 4.308 124.226 119.914 0.006 0.000 2.271 40 V HA -0.203 3.918 4.120 0.001 0.000 0.237 40 V C 0.405 176.507 176.094 0.012 0.000 1.007 40 V CA 2.539 64.843 62.300 0.007 0.000 1.007 40 V CB -0.119 31.707 31.823 0.005 0.000 0.656 40 V HN 0.810 nan 8.190 nan 0.000 0.482 41 N N -0.242 118.469 118.700 0.017 0.000 2.800 41 N HA 0.332 5.072 4.740 0.001 0.000 0.240 41 N C -0.144 175.391 175.510 0.042 0.000 1.096 41 N CA -0.458 52.607 53.050 0.025 0.000 0.877 41 N CB 0.226 38.727 38.487 0.023 0.000 1.138 41 N HN 0.514 nan 8.380 nan 0.000 0.509 45 R N 0.561 121.110 120.500 0.083 0.000 3.956 45 R HA 0.805 5.145 4.340 0.001 0.000 0.237 45 R C 0.070 176.415 176.300 0.075 0.000 1.552 45 R CA -0.381 55.759 56.100 0.067 0.000 1.529 45 R CB 0.646 30.969 30.300 0.039 0.000 1.376 45 R HN 0.198 nan 8.270 nan 0.000 0.733 49 G N 1.969 110.790 108.800 0.034 0.000 2.350 49 G HA2 0.279 4.239 3.960 0.001 0.000 0.305 49 G HA3 0.279 4.239 3.960 0.001 0.000 0.305 49 G C -1.569 173.388 174.900 0.095 0.000 1.479 49 G CA -0.798 44.336 45.100 0.057 0.000 0.949 49 G HN 0.859 nan 8.290 nan 0.000 0.651 50 H N 0.853 119.919 119.070 -0.005 0.000 2.620 50 H HA 0.643 5.200 4.556 0.001 0.000 0.313 50 H C 0.220 175.549 175.328 0.001 0.000 1.075 50 H CA 0.206 56.250 56.048 -0.006 0.000 1.397 50 H CB 0.745 30.504 29.762 -0.004 0.000 1.446 50 H HN 0.804 nan 8.280 nan 0.000 0.493 51 K N 2.790 123.247 120.400 0.095 0.000 2.428 51 K HA 0.226 4.546 4.320 0.001 0.000 0.279 51 K C -0.899 175.705 176.600 0.006 0.000 1.041 51 K CA -0.980 55.267 56.287 -0.066 0.000 0.887 51 K CB 1.389 33.889 32.500 -0.001 0.000 1.535 51 K HN 0.423 nan 8.250 nan 0.000 0.417 52 T N 0.087 114.633 114.554 -0.014 0.000 2.906 52 T HA 0.012 4.362 4.350 0.001 0.000 0.320 52 T C 0.468 175.202 174.700 0.057 0.000 1.088 52 T CA 0.357 62.470 62.100 0.021 0.000 1.120 52 T CB 0.069 68.945 68.868 0.014 0.000 1.000 52 T HN 0.532 nan 8.240 nan 0.000 0.550 53 T N 4.408 118.998 114.554 0.061 0.000 3.400 53 T HA 0.167 4.517 4.350 0.001 0.000 0.254 53 T C 1.521 176.267 174.700 0.076 0.000 1.153 53 T CA 0.256 62.399 62.100 0.071 0.000 1.012 53 T CB -0.685 68.216 68.868 0.055 0.000 0.994 53 T HN 0.746 nan 8.240 nan 0.000 0.555 54 G N 1.545 110.387 108.800 0.070 0.000 2.611 54 G HA2 0.250 4.211 3.960 0.001 0.000 0.147 54 G HA3 0.250 4.211 3.960 0.001 0.000 0.147 54 G C 1.018 175.994 174.900 0.126 0.000 1.798 54 G CA 0.323 45.467 45.100 0.073 0.000 0.973 54 G HN 0.844 nan 8.290 nan 0.000 0.416 55 A N -1.359 121.561 122.820 0.166 0.000 2.860 55 A HA -0.180 4.140 4.320 0.001 0.000 0.267 55 A C 0.637 178.377 177.584 0.260 0.000 1.421 55 A CA 1.415 53.646 52.037 0.323 0.000 0.831 55 A CB -2.611 16.677 19.000 0.479 0.000 1.041 55 A HN 1.673 nan 8.150 nan 0.000 0.623 56 N N -0.167 118.547 118.700 0.024 0.000 2.467 56 N HA 0.637 5.377 4.740 0.001 0.000 0.262 56 N C 0.497 175.718 175.510 -0.482 0.000 1.234 56 N CA 0.513 53.423 53.050 -0.233 0.000 0.952 56 N CB 1.063 39.462 38.487 -0.147 0.000 1.158 56 N HN 1.445 nan 8.380 nan 0.000 0.463 57 G N -1.235 106.948 108.800 -1.028 0.000 2.340 57 G HA2 0.488 4.449 3.960 0.001 0.000 0.299 57 G HA3 0.488 4.449 3.960 0.001 0.000 0.299 57 G C -1.370 173.112 174.900 -0.696 0.000 1.291 57 G CA -0.697 43.910 45.100 -0.820 0.000 0.841 57 G HN 0.706 nan 8.290 nan 0.000 0.500 58 T N -1.366 113.060 114.554 -0.213 0.000 2.905 58 T HA 0.943 5.293 4.350 0.001 0.000 0.283 58 T C 0.353 175.028 174.700 -0.041 0.000 1.031 58 T CA 0.242 62.270 62.100 -0.120 0.000 1.002 58 T CB 1.698 70.499 68.868 -0.112 0.000 1.200 58 T HN 1.940 nan 8.240 nan 0.000 0.560 59 G N -0.428 108.153 108.800 -0.364 0.000 2.348 59 G HA2 0.544 4.504 3.960 0.001 0.000 0.296 59 G HA3 0.544 4.504 3.960 0.001 0.000 0.296 59 G C -1.221 173.305 174.900 -0.624 0.000 1.258 59 G CA 0.120 44.914 45.100 -0.511 0.000 0.868 59 G HN 0.921 nan 8.290 nan 0.000 0.488 60 T N -2.118 112.198 114.554 -0.397 0.000 2.885 60 T HA 0.884 5.234 4.350 0.001 0.000 0.322 60 T C -1.168 173.729 174.700 0.328 0.000 1.387 60 T CA 0.874 62.962 62.100 -0.021 0.000 1.041 60 T CB 1.304 70.185 68.868 0.022 0.000 1.287 60 T HN 2.523 nan 8.240 nan 0.000 0.491 61 A N 1.691 124.764 122.820 0.421 0.000 2.597 61 A HA 0.824 5.144 4.320 0.001 0.000 0.292 61 A C -0.496 177.228 177.584 0.233 0.000 1.057 61 A CA -0.478 51.779 52.037 0.367 0.000 0.674 61 A CB 1.232 20.501 19.000 0.448 0.000 1.278 61 A HN 1.504 nan 8.150 nan 0.000 0.416 62 T N -0.724 113.905 114.554 0.125 0.000 2.841 62 T HA 0.738 5.088 4.350 0.001 0.000 0.283 62 T C -0.663 174.080 174.700 0.072 0.000 1.000 62 T CA -0.396 61.800 62.100 0.161 0.000 0.977 62 T CB 0.714 69.672 68.868 0.150 0.000 0.979 62 T HN 0.370 nan 8.240 nan 0.000 0.446 63 F N 2.022 122.020 119.950 0.079 0.000 2.371 63 F HA 0.405 4.932 4.527 -0.000 0.000 0.329 63 F C 1.214 177.083 175.800 0.115 0.000 1.107 63 F CA -1.077 56.965 58.000 0.069 0.000 1.137 63 F CB 0.602 39.597 39.000 -0.008 0.000 1.214 63 F HN 0.765 nan 8.300 nan 0.000 0.536 64 Y N 2.305 122.715 120.300 0.183 0.000 2.186 64 Y HA 0.187 4.737 4.550 0.000 0.000 0.286 64 Y C 0.263 176.223 175.900 0.100 0.000 1.109 64 Y CA 0.732 58.902 58.100 0.117 0.000 1.099 64 Y CB -0.125 38.394 38.460 0.098 0.000 1.030 64 Y HN 0.476 nan 8.280 nan 0.000 0.495 65 K N 0.259 120.344 120.400 -0.525 0.000 2.340 65 K HA 0.690 5.010 4.320 0.001 0.000 0.244 65 K C -1.777 174.690 176.600 -0.223 0.000 0.973 65 K CA -1.031 54.906 56.287 -0.584 0.000 0.828 65 K CB 2.619 34.577 32.500 -0.902 0.000 1.226 65 K HN -0.097 nan 8.250 nan 0.000 0.437 66 V N 1.116 120.924 119.914 -0.176 0.000 2.447 66 V HA 0.198 4.318 4.120 0.001 0.000 0.292 66 V C -0.399 175.660 176.094 -0.057 0.000 1.021 66 V CA -0.850 61.404 62.300 -0.077 0.000 0.850 66 V CB 1.359 33.141 31.823 -0.067 0.000 1.005 66 V HN 0.968 nan 8.190 nan 0.000 0.426 67 T N 2.925 117.466 114.554 -0.022 0.000 2.799 67 T HA 0.122 4.472 4.350 0.001 0.000 0.296 67 T C 1.492 176.219 174.700 0.045 0.000 0.947 67 T CA 0.485 62.580 62.100 -0.008 0.000 1.141 67 T CB 0.931 69.789 68.868 -0.015 0.000 0.891 67 T HN 0.693 nan 8.240 nan 0.000 0.533 68 S N 4.587 120.287 115.700 0.002 0.000 2.378 68 S HA -0.210 4.260 4.470 0.001 0.000 0.229 68 S C 1.964 176.575 174.600 0.019 0.000 1.052 68 S CA 2.019 60.216 58.200 -0.004 0.000 1.084 68 S CB -0.295 62.896 63.200 -0.015 0.000 0.950 68 S HN 0.850 nan 8.310 nan 0.000 0.440 69 K N 0.344 120.767 120.400 0.038 0.000 2.015 69 K HA -0.209 4.111 4.320 0.001 0.000 0.220 69 K C 1.830 178.496 176.600 0.111 0.000 1.055 69 K CA 1.900 58.222 56.287 0.059 0.000 0.951 69 K CB -0.557 31.981 32.500 0.064 0.000 0.725 69 K HN 0.279 nan 8.250 nan 0.000 0.449 70 F N 2.015 121.953 119.950 -0.020 0.000 2.043 70 F HA -0.292 4.235 4.527 0.000 0.000 0.297 70 F C 2.036 177.833 175.800 -0.007 0.000 1.118 70 F CA 1.512 59.512 58.000 -0.000 0.000 1.202 70 F CB -0.714 38.271 39.000 -0.025 0.000 0.965 70 F HN -0.199 nan 8.300 nan 0.000 0.482 71 V N 0.815 120.644 119.914 -0.143 0.000 2.219 71 V HA -0.335 3.785 4.120 0.001 0.000 0.248 71 V C 2.425 178.407 176.094 -0.186 0.000 1.053 71 V CA 1.981 64.130 62.300 -0.251 0.000 1.009 71 V CB -1.550 30.191 31.823 -0.136 0.000 0.636 71 V HN 0.495 nan 8.190 nan 0.000 0.445 72 L N -0.249 120.918 121.223 -0.094 0.000 2.051 72 L HA -0.086 4.254 4.340 0.001 0.000 0.214 72 L C 1.415 178.244 176.870 -0.070 0.000 1.076 72 L CA 1.550 56.350 54.840 -0.068 0.000 0.758 72 L CB -0.632 41.404 42.059 -0.039 0.000 0.890 72 L HN 0.288 nan 8.230 nan 0.000 0.433 77 Y N 0.876 121.145 120.300 -0.052 0.000 2.176 77 Y HA 0.066 4.617 4.550 0.001 0.000 0.291 77 Y C 2.277 178.155 175.900 -0.037 0.000 1.122 77 Y CA 1.156 59.229 58.100 -0.046 0.000 1.128 77 Y CB -0.448 37.982 38.460 -0.050 0.000 1.005 77 Y HN -0.014 nan 8.280 nan 0.000 0.509 78 V N 0.400 120.402 119.914 0.146 0.000 2.720 78 V HA -0.258 3.862 4.120 0.001 0.000 0.256 78 V C 1.873 177.994 176.094 0.045 0.000 1.082 78 V CA 1.713 64.057 62.300 0.073 0.000 1.101 78 V CB -0.331 31.514 31.823 0.036 0.000 0.693 78 V HN 0.376 nan 8.190 nan 0.000 0.479 79 K N 1.047 121.465 120.400 0.030 0.000 1.978 79 K HA -0.207 4.114 4.320 0.001 0.000 0.214 79 K C 2.025 178.633 176.600 0.013 0.000 1.049 79 K CA 2.080 58.371 56.287 0.006 0.000 0.939 79 K CB -0.398 32.092 32.500 -0.016 0.000 0.721 79 K HN 0.635 nan 8.250 nan 0.000 0.441 80 K N 0.587 120.999 120.400 0.020 0.000 2.585 80 K HA -0.036 4.284 4.320 0.001 0.000 0.194 80 K C 0.596 177.221 176.600 0.041 0.000 1.037 80 K CA 0.976 57.278 56.287 0.024 0.000 0.964 80 K CB -0.318 32.194 32.500 0.021 0.000 0.787 80 K HN 0.277 nan 8.250 nan 0.000 0.488 81 G N 0.516 109.344 108.800 0.048 0.000 2.338 81 G HA2 -0.249 3.711 3.960 0.001 0.000 0.296 81 G HA3 -0.249 3.711 3.960 0.001 0.000 0.296 81 G C -0.428 174.495 174.900 0.038 0.000 1.040 81 G CA 0.455 45.578 45.100 0.039 0.000 1.004 81 G HN 0.409 nan 8.290 nan 0.000 0.509 82 S N -0.683 115.054 115.700 0.061 0.000 2.595 82 S HA 0.651 5.121 4.470 0.001 0.000 0.281 82 S C -1.188 173.375 174.600 -0.061 0.000 1.117 82 S CA -0.792 57.415 58.200 0.011 0.000 0.873 82 S CB 1.783 65.005 63.200 0.037 0.000 1.108 82 S HN 0.264 nan 8.310 nan 0.000 0.477 83 D N 3.079 123.390 120.400 -0.149 0.000 2.408 83 D HA 0.440 5.080 4.640 0.001 0.000 0.243 83 D C -2.194 173.852 176.300 -0.422 0.000 1.075 83 D CA -1.098 52.786 54.000 -0.194 0.000 0.832 83 D CB 1.674 42.446 40.800 -0.046 0.000 1.162 83 D HN 0.244 nan 8.370 nan 0.000 0.515 84 P HA 0.223 nan 4.420 nan 0.000 0.276 84 P C -0.946 175.990 177.300 -0.607 0.000 1.252 84 P CA -0.414 62.185 63.100 -0.835 0.000 0.802 84 P CB 0.881 31.790 31.700 -1.318 0.000 1.035 85 Y N 0.496 120.574 120.300 -0.369 0.000 2.417 85 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 85 Y C 0.268 176.122 175.900 -0.076 0.000 0.961 85 Y CA -0.534 57.504 58.100 -0.103 0.000 1.215 85 Y CB -0.049 38.405 38.460 -0.011 0.000 1.120 85 Y HN 0.117 nan 8.280 nan 0.000 0.499 86 F N -0.067 120.031 119.950 0.246 0.000 2.408 86 F HA 0.596 5.123 4.527 0.000 0.000 0.325 86 F C 0.642 176.529 175.800 0.145 0.000 1.082 86 F CA -1.482 56.645 58.000 0.212 0.000 1.032 86 F CB 0.628 39.789 39.000 0.268 0.000 1.259 86 F HN 0.066 nan 8.300 nan 0.000 0.503 87 T N 2.990 117.761 114.554 0.361 0.000 2.788 87 T HA 0.368 4.718 4.350 0.001 0.000 0.296 87 T C -0.638 174.168 174.700 0.178 0.000 1.009 87 T CA -0.435 61.804 62.100 0.232 0.000 0.949 87 T CB 0.413 69.405 68.868 0.207 0.000 0.946 87 T HN 0.536 nan 8.240 nan 0.000 0.453 88 L N 4.595 125.813 121.223 -0.007 0.000 2.283 88 L HA 0.435 4.776 4.340 0.001 0.000 0.287 88 L C 0.061 176.834 176.870 -0.162 0.000 1.073 88 L CA -0.348 54.405 54.840 -0.145 0.000 0.822 88 L CB 0.568 42.348 42.059 -0.465 0.000 1.186 88 L HN 0.586 nan 8.230 nan 0.000 0.436 89 Q N 4.786 124.569 119.800 -0.029 0.000 2.462 89 Q HA 0.572 4.912 4.340 0.001 0.000 0.247 89 Q C -0.868 175.118 176.000 -0.024 0.000 1.044 89 Q CA -0.416 55.356 55.803 -0.051 0.000 0.803 89 Q CB 1.405 30.098 28.738 -0.074 0.000 1.190 89 Q HN 0.853 nan 8.270 nan 0.000 0.507 90 A N 2.612 125.400 122.820 -0.054 0.000 2.468 90 A HA 0.763 5.083 4.320 0.001 0.000 0.277 90 A C -0.916 176.706 177.584 0.064 0.000 1.203 90 A CA -0.539 51.515 52.037 0.030 0.000 0.932 90 A CB 1.233 20.308 19.000 0.125 0.000 1.438 90 A HN 0.450 nan 8.150 nan 0.000 0.468 91 V N 1.126 121.088 119.914 0.081 0.000 2.370 91 V HA 0.274 4.394 4.120 0.001 0.000 0.283 91 V C -0.199 175.928 176.094 0.054 0.000 1.023 91 V CA -0.465 61.862 62.300 0.045 0.000 0.857 91 V CB 0.943 32.770 31.823 0.007 0.000 0.985 91 V HN 0.721 nan 8.190 nan 0.000 0.443 92 L N 5.359 126.606 121.223 0.041 0.000 2.514 92 L HA 0.185 4.526 4.340 0.001 0.000 0.280 92 L C 0.542 177.395 176.870 -0.029 0.000 1.223 92 L CA 0.529 55.377 54.840 0.014 0.000 0.864 92 L CB 0.492 42.562 42.059 0.019 0.000 1.118 92 L HN 0.872 nan 8.230 nan 0.000 0.494 93 D N 1.182 121.540 120.400 -0.070 0.000 2.980 93 D HA 0.123 4.763 4.640 0.001 0.000 0.333 93 D C -0.498 175.754 176.300 -0.080 0.000 1.356 93 D CA -0.440 53.513 54.000 -0.079 0.000 0.847 93 D CB -0.286 40.451 40.800 -0.104 0.000 1.122 93 D HN 0.348 nan 8.370 nan 0.000 0.475 94 D N 0.983 121.347 120.400 -0.060 0.000 2.325 94 D HA -0.003 4.638 4.640 0.001 0.000 0.251 94 D C 0.896 177.170 176.300 -0.044 0.000 1.196 94 D CA -0.109 53.859 54.000 -0.054 0.000 0.866 94 D CB 1.662 42.439 40.800 -0.039 0.000 1.101 94 D HN 0.056 nan 8.370 nan 0.000 0.476 95 Q N 2.336 122.108 119.800 -0.046 0.000 2.230 95 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 95 Q C 1.721 177.704 176.000 -0.029 0.000 0.963 95 Q CA 1.012 56.792 55.803 -0.038 0.000 0.866 95 Q CB -0.254 28.461 28.738 -0.039 0.000 0.931 95 Q HN 0.426 nan 8.270 nan 0.000 0.452 96 S N -0.575 115.109 115.700 -0.028 0.000 2.402 96 S HA -0.178 4.292 4.470 0.001 0.000 0.233 96 S C 0.895 175.485 174.600 -0.016 0.000 1.030 96 S CA 1.269 59.457 58.200 -0.021 0.000 1.003 96 S CB -0.550 62.638 63.200 -0.019 0.000 0.813 96 S HN 0.581 nan 8.310 nan 0.000 0.477 97 S N -0.650 115.040 115.700 -0.017 0.000 3.614 97 S HA -0.170 4.300 4.470 0.001 0.000 0.360 97 S C 0.875 175.470 174.600 -0.008 0.000 1.023 97 S CA 0.985 59.177 58.200 -0.013 0.000 1.114 97 S CB -1.896 61.295 63.200 -0.015 0.000 0.907 97 S HN 0.925 nan 8.310 nan 0.000 0.470 98 G N 0.224 109.021 108.800 -0.005 0.000 2.532 98 G HA2 -0.166 3.795 3.960 0.001 0.000 0.222 98 G HA3 -0.166 3.795 3.960 0.001 0.000 0.222 98 G C 1.218 176.119 174.900 0.002 0.000 1.102 98 G CA 1.356 46.456 45.100 -0.001 0.000 0.742 98 G HN 0.690 nan 8.290 nan 0.000 0.577 99 R N -2.463 118.038 120.500 0.001 0.000 4.480 99 R HA 0.466 4.806 4.340 0.001 0.000 0.131 99 R C 1.427 177.726 176.300 -0.001 0.000 1.015 99 R CA 0.659 56.760 56.100 0.002 0.000 0.941 99 R CB 0.079 30.383 30.300 0.005 0.000 1.426 99 R HN 0.274 nan 8.270 nan 0.000 0.435 100 G N -1.025 107.773 108.800 -0.003 0.000 3.183 100 G HA2 0.208 4.169 3.960 0.001 0.000 0.140 100 G HA3 0.208 4.169 3.960 0.001 0.000 0.140 100 G C -1.177 173.715 174.900 -0.013 0.000 1.209 100 G CA -0.036 45.059 45.100 -0.008 0.000 1.438 100 G HN 0.090 nan 8.290 nan 0.000 0.700 101 T N 1.620 116.166 114.554 -0.013 0.000 3.050 101 T HA 0.619 4.969 4.350 0.001 0.000 0.310 101 T C -1.289 173.405 174.700 -0.010 0.000 0.978 101 T CA -0.352 61.739 62.100 -0.016 0.000 1.013 101 T CB 1.960 70.810 68.868 -0.030 0.000 1.000 101 T HN 0.457 nan 8.240 nan 0.000 0.447 102 E N 1.281 121.480 120.200 -0.002 0.000 2.299 102 E HA 0.662 5.012 4.350 0.001 0.000 0.260 102 E C -0.259 176.346 176.600 0.008 0.000 0.944 102 E CA -1.168 55.234 56.400 0.003 0.000 0.815 102 E CB 1.781 31.486 29.700 0.008 0.000 1.252 102 E HN 0.351 nan 8.360 nan 0.000 0.418 103 R N 0.477 120.980 120.500 0.004 0.000 2.441 103 R HA 0.419 4.759 4.340 0.001 0.000 0.284 103 R C -1.270 175.037 176.300 0.011 0.000 1.070 103 R CA -0.313 55.790 56.100 0.005 0.000 1.047 103 R CB 0.648 30.941 30.300 -0.012 0.000 1.016 103 R HN 0.325 nan 8.270 nan 0.000 0.477 104 V N 3.573 123.503 119.914 0.026 0.000 2.487 104 V HA 0.406 4.527 4.120 0.001 0.000 0.298 104 V C -0.073 175.991 176.094 -0.050 0.000 1.028 104 V CA -0.770 61.552 62.300 0.035 0.000 0.860 104 V CB 1.517 33.426 31.823 0.144 0.000 0.991 104 V HN 1.002 nan 8.190 nan 0.000 0.427 105 T N 3.122 117.589 114.554 -0.144 0.000 2.918 105 T HA 0.744 5.094 4.350 0.001 0.000 0.286 105 T C -0.968 173.503 174.700 -0.381 0.000 1.026 105 T CA -0.783 61.177 62.100 -0.233 0.000 1.031 105 T CB 1.663 70.420 68.868 -0.186 0.000 1.046 105 T HN 0.272 nan 8.240 nan 0.000 0.479 106 L N 3.704 124.728 121.223 -0.331 0.000 2.366 106 L HA 0.363 4.703 4.340 0.001 0.000 0.266 106 L C -0.955 175.870 176.870 -0.075 0.000 1.010 106 L CA -0.799 53.869 54.840 -0.287 0.000 0.879 106 L CB 0.175 42.016 42.059 -0.364 0.000 1.228 106 L HN 0.756 nan 8.230 nan 0.000 0.439 107 Y N 1.858 122.195 120.300 0.062 0.000 2.610 107 Y HA 0.065 4.615 4.550 0.001 0.000 0.332 107 Y C 1.141 177.065 175.900 0.040 0.000 1.201 107 Y CA -0.290 57.829 58.100 0.031 0.000 1.465 107 Y CB 0.074 38.538 38.460 0.008 0.000 1.283 107 Y HN 0.588 nan 8.280 nan 0.000 0.563 108 D N -0.819 119.668 120.400 0.145 0.000 2.751 108 D HA -0.171 4.469 4.640 0.001 0.000 0.233 108 D C -0.246 176.127 176.300 0.121 0.000 1.149 108 D CA 0.746 54.723 54.000 -0.039 0.000 0.682 108 D CB -0.994 39.527 40.800 -0.464 0.000 1.068 108 D HN 0.411 nan 8.370 nan 0.000 0.429 109 V N -0.472 119.530 119.914 0.146 0.000 2.999 109 V HA 0.416 4.536 4.120 0.001 0.000 0.307 109 V C 0.349 176.498 176.094 0.091 0.000 1.084 109 V CA -0.125 62.189 62.300 0.023 0.000 1.155 109 V CB 1.700 33.224 31.823 -0.498 0.000 0.975 109 V HN 0.408 nan 8.190 nan 0.000 0.490 110 N N 3.795 122.488 118.700 -0.012 0.000 2.616 110 N HA 0.441 5.181 4.740 0.001 0.000 0.281 110 N C -1.287 174.230 175.510 0.012 0.000 1.145 110 N CA -0.584 52.553 53.050 0.144 0.000 0.919 110 N CB 0.902 39.632 38.487 0.404 0.000 1.509 110 N HN 0.552 nan 8.380 nan 0.000 0.537 111 F N 0.340 120.498 119.950 0.348 0.000 2.377 111 F HA 0.453 4.980 4.527 -0.000 0.000 0.335 111 F C 0.935 176.857 175.800 0.204 0.000 1.099 111 F CA -1.015 57.140 58.000 0.258 0.000 1.072 111 F CB 0.343 39.452 39.000 0.182 0.000 1.417 111 F HN 0.332 nan 8.300 nan 0.000 0.495 112 D N -0.578 120.051 120.400 0.381 0.000 2.280 112 D HA 0.265 4.906 4.640 0.001 0.000 0.243 112 D C 0.631 177.033 176.300 0.169 0.000 1.129 112 D CA 0.040 54.167 54.000 0.212 0.000 0.848 112 D CB 1.322 42.210 40.800 0.147 0.000 1.107 112 D HN 0.458 nan 8.370 nan 0.000 0.471 113 S N 3.036 118.815 115.700 0.131 0.000 2.404 113 S HA -0.328 4.143 4.470 0.001 0.000 0.230 113 S C 2.110 176.709 174.600 -0.001 0.000 1.046 113 S CA 1.591 59.832 58.200 0.068 0.000 1.135 113 S CB -0.723 62.510 63.200 0.055 0.000 1.056 113 S HN 0.736 nan 8.310 nan 0.000 0.426 114 A N 1.734 124.559 122.820 0.008 0.000 1.896 114 A HA -0.317 4.003 4.320 0.001 0.000 0.220 114 A C 2.053 179.617 177.584 -0.033 0.000 1.206 114 A CA 2.415 54.444 52.037 -0.014 0.000 0.647 114 A CB -0.863 18.140 19.000 0.004 0.000 0.828 114 A HN 0.536 nan 8.150 nan 0.000 0.455 115 K N -0.778 119.620 120.400 -0.004 0.000 2.173 115 K HA -0.164 4.156 4.320 0.001 0.000 0.207 115 K C 1.721 178.264 176.600 -0.096 0.000 1.046 115 K CA 1.813 58.093 56.287 -0.012 0.000 0.929 115 K CB -0.396 32.137 32.500 0.055 0.000 0.720 115 K HN 0.692 nan 8.250 nan 0.000 0.453 116 I N -0.105 120.370 120.570 -0.157 0.000 2.400 116 I HA -0.141 4.029 4.170 0.001 0.000 0.248 116 I C 2.398 178.348 176.117 -0.278 0.000 1.109 116 I CA 0.709 61.818 61.300 -0.318 0.000 1.425 116 I CB -0.395 37.344 38.000 -0.435 0.000 1.094 116 I HN 0.075 nan 8.210 nan 0.000 0.425 117 A N 0.318 123.013 122.820 -0.208 0.000 1.978 117 A HA -0.247 4.074 4.320 0.001 0.000 0.220 117 A C 2.413 179.920 177.584 -0.129 0.000 1.170 117 A CA 2.155 54.090 52.037 -0.170 0.000 0.636 117 A CB -0.738 18.192 19.000 -0.117 0.000 0.810 117 A HN 0.409 nan 8.150 nan 0.000 0.448 118 S N -1.019 114.615 115.700 -0.109 0.000 2.603 118 S HA 0.015 4.485 4.470 0.001 0.000 0.229 118 S C 1.367 175.916 174.600 -0.086 0.000 0.972 118 S CA 0.604 58.757 58.200 -0.078 0.000 0.935 118 S CB -0.558 62.610 63.200 -0.053 0.000 0.769 118 S HN 0.297 nan 8.310 nan 0.000 0.536 119 L N 1.251 122.398 121.223 -0.127 0.000 2.456 119 L HA 0.335 4.675 4.340 0.001 0.000 0.224 119 L C 0.673 177.490 176.870 -0.088 0.000 1.148 119 L CA 0.968 55.734 54.840 -0.123 0.000 0.825 119 L CB -0.649 41.291 42.059 -0.199 0.000 0.937 119 L HN 0.386 nan 8.230 nan 0.000 0.450 128 E N 0.483 120.728 120.200 0.075 0.000 2.340 128 E HA 0.014 4.364 4.350 0.001 0.000 0.194 128 E C -0.437 176.263 176.600 0.165 0.000 0.996 128 E CA 0.380 56.847 56.400 0.112 0.000 0.869 128 E CB 0.335 30.104 29.700 0.114 0.000 0.835 128 E HN 0.246 nan 8.360 nan 0.000 0.493 129 E N 2.063 122.346 120.200 0.138 0.000 2.029 129 E HA 0.116 4.467 4.350 0.001 0.000 0.276 129 E C -0.799 175.918 176.600 0.195 0.000 1.163 129 E CA -0.166 56.331 56.400 0.162 0.000 0.909 129 E CB 1.019 30.787 29.700 0.112 0.000 1.046 129 E HN -0.111 nan 8.360 nan 0.000 0.406 130 V N 5.339 125.432 119.914 0.298 0.000 2.472 130 V HA 0.283 4.403 4.120 0.001 0.000 0.290 130 V C -2.095 174.255 176.094 0.427 0.000 1.037 130 V CA -2.176 60.332 62.300 0.347 0.000 0.908 130 V CB 1.296 33.363 31.823 0.406 0.000 0.985 130 V HN 0.515 nan 8.190 nan 0.000 0.454 131 P HA 0.590 nan 4.420 nan 0.000 0.276 131 P C -1.098 176.431 177.300 0.383 0.000 1.244 131 P CA -0.189 63.038 63.100 0.211 0.000 0.801 131 P CB 0.632 32.406 31.700 0.124 0.000 1.006 132 F N -2.782 117.254 119.950 0.144 0.000 2.807 132 F HA 0.666 5.194 4.527 0.002 0.000 0.316 132 F C -1.686 174.118 175.800 0.008 0.000 1.162 132 F CA -0.968 57.006 58.000 -0.042 0.000 0.910 132 F CB 0.663 39.381 39.000 -0.470 0.000 1.314 132 F HN 0.278 nan 8.300 nan 0.000 0.454 133 T N 0.899 115.663 114.554 0.349 0.000 3.078 133 T HA 0.595 4.945 4.350 0.001 0.000 0.328 133 T C -0.808 174.054 174.700 0.270 0.000 0.987 133 T CA -0.521 61.706 62.100 0.213 0.000 1.049 133 T CB -0.060 68.832 68.868 0.039 0.000 1.011 133 T HN 1.018 nan 8.240 nan 0.000 0.463 134 F N 1.340 121.460 119.950 0.285 0.000 2.440 134 F HA 0.788 5.316 4.527 0.000 0.000 0.323 134 F C 0.975 176.836 175.800 0.101 0.000 1.192 134 F CA -1.035 57.066 58.000 0.168 0.000 1.252 134 F CB 0.527 39.641 39.000 0.189 0.000 1.214 134 F HN 0.374 nan 8.300 nan 0.000 0.578 135 E N -0.543 119.707 120.200 0.083 0.000 2.526 135 E HA 0.163 4.514 4.350 0.001 0.000 0.208 135 E C -1.099 175.566 176.600 0.108 0.000 0.997 135 E CA 0.243 56.623 56.400 -0.034 0.000 0.961 135 E CB 0.225 29.883 29.700 -0.071 0.000 1.030 135 E HN 0.658 nan 8.360 nan 0.000 0.483 136 D N -0.955 119.663 120.400 0.362 0.000 2.751 136 D HA 0.074 4.715 4.640 0.001 0.000 0.236 136 D C -1.454 175.069 176.300 0.371 0.000 1.196 136 D CA -0.569 53.661 54.000 0.384 0.000 0.741 136 D CB 0.518 41.504 40.800 0.309 0.000 1.474 136 D HN -0.052 nan 8.370 nan 0.000 0.452 137 F N 1.315 121.304 119.950 0.066 0.000 2.618 137 F HA 0.835 5.363 4.527 0.001 0.000 0.332 137 F C -1.315 174.320 175.800 -0.275 0.000 1.061 137 F CA -0.491 57.385 58.000 -0.208 0.000 0.974 137 F CB 2.110 41.025 39.000 -0.141 0.000 1.310 137 F HN 0.108 nan 8.300 nan 0.000 0.491 138 D N 0.443 120.437 120.400 -0.676 0.000 2.685 138 D HA 0.401 5.041 4.640 0.001 0.000 0.236 138 D C -1.849 174.287 176.300 -0.274 0.000 1.233 138 D CA -0.270 53.323 54.000 -0.678 0.000 0.760 138 D CB 2.756 43.247 40.800 -0.515 0.000 1.410 138 D HN 0.517 nan 8.370 nan 0.000 0.439 139 V N 4.306 124.103 119.914 -0.195 0.000 2.464 139 V HA 0.216 4.336 4.120 0.001 0.000 0.255 139 V C -1.188 174.877 176.094 -0.049 0.000 0.946 139 V CA -0.854 61.418 62.300 -0.047 0.000 0.988 139 V CB 1.077 32.921 31.823 0.034 0.000 1.210 139 V HN 0.461 nan 8.190 nan 0.000 0.523 140 P HA -0.126 nan 4.420 nan 0.000 0.214 140 P C 0.334 177.623 177.300 -0.019 0.000 1.163 140 P CA 1.368 64.451 63.100 -0.029 0.000 0.883 140 P CB 0.726 32.418 31.700 -0.014 0.000 0.788 141 E N -1.637 118.554 120.200 -0.015 0.000 2.359 141 E HA 0.374 4.724 4.350 0.001 0.000 0.266 141 E C 0.091 176.688 176.600 -0.006 0.000 0.920 141 E CA -1.127 55.267 56.400 -0.011 0.000 0.788 141 E CB 2.155 31.847 29.700 -0.012 0.000 1.279 141 E HN -0.179 nan 8.360 nan 0.000 0.438 142 K N -0.182 120.217 120.400 -0.003 0.000 2.780 142 K HA 0.342 4.662 4.320 0.001 0.000 0.169 142 K C -0.001 176.597 176.600 -0.003 0.000 1.121 142 K CA -0.168 56.118 56.287 -0.001 0.000 1.272 142 K CB 0.100 32.601 32.500 0.002 0.000 1.772 142 K HN 0.330 nan 8.250 nan 0.000 0.475 143 L N -0.709 120.513 121.223 -0.001 0.000 3.025 143 L HA -0.047 4.293 4.340 0.001 0.000 0.240 143 L C -0.751 176.120 176.870 0.003 0.000 0.985 143 L CA -0.104 54.733 54.840 -0.005 0.000 1.029 143 L CB 1.500 43.550 42.059 -0.016 0.000 1.519 143 L HN 0.592 nan 8.230 nan 0.000 0.422 144 S N 2.626 118.330 115.700 0.007 0.000 3.232 144 S HA -0.156 4.314 4.470 0.001 0.000 0.301 144 S C 0.093 174.733 174.600 0.067 0.000 0.795 144 S CA 0.674 58.894 58.200 0.033 0.000 1.314 144 S CB -1.273 61.924 63.200 -0.005 0.000 0.834 144 S HN 0.511 nan 8.310 nan 0.000 0.436 145 D N 1.790 122.223 120.400 0.055 0.000 2.730 145 D HA -0.061 4.579 4.640 0.001 0.000 0.225 145 D C 1.347 177.703 176.300 0.093 0.000 1.107 145 D CA 1.511 55.545 54.000 0.057 0.000 0.837 145 D CB 0.016 40.840 40.800 0.039 0.000 1.171 145 D HN 0.629 nan 8.370 nan 0.000 0.498 146 T N -0.330 114.278 114.554 0.089 0.000 6.387 146 T HA -0.258 4.093 4.350 0.001 0.000 0.290 146 T C -0.135 174.706 174.700 0.235 0.000 1.901 146 T CA 1.300 63.466 62.100 0.109 0.000 3.035 146 T CB -1.606 67.300 68.868 0.063 0.000 1.917 146 T HN 0.525 nan 8.240 nan 0.000 1.121 147 F N 0.000 119.948 119.950 -0.004 0.000 2.286 147 F HA 0.000 4.528 4.527 0.001 0.000 0.279 147 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 147 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574