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 1pt9_1_B DATA FIRST_RESID 23 DATA SEQUENCE PMEISGTHTE INLDNAIDMI REANSIIITP GYGLCAAKAQ YPIADLVKML DATA SEQUENCE TEQGKKVRFG IHPVAGRMPG QLNVLLAEAG VPYDIVLEMD EINHDFPDTD DATA SEQUENCE LVLVIGANDT VNSAAQEDPN SIIAGMPVLE VWKSKQVIVM KRSLGVGYAA DATA SEQUENCE VDNPIFYKPN TAMLLGDAKK TCDALQAKVR ES 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.292 177.300 -0.013 0.000 1.155 23 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 23 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 24 M N -0.311 119.280 119.600 -0.015 0.000 2.846 24 M HA 0.835 5.318 4.480 0.005 0.000 0.282 24 M C -1.426 174.861 176.300 -0.020 0.000 1.266 24 M CA -0.786 54.504 55.300 -0.016 0.000 0.766 24 M CB 2.912 35.502 32.600 -0.016 0.000 1.739 24 M HN 0.026 nan 8.290 nan 0.000 0.442 25 E N 1.125 121.312 120.200 -0.022 0.000 2.593 25 E HA 0.439 4.792 4.350 0.005 0.000 0.362 25 E C -1.063 175.519 176.600 -0.030 0.000 0.962 25 E CA -0.728 55.656 56.400 -0.027 0.000 0.760 25 E CB 0.342 30.027 29.700 -0.025 0.000 1.521 25 E HN 0.821 nan 8.360 nan 0.000 0.384 26 I N 0.505 121.054 120.570 -0.035 0.000 3.322 26 I HA 0.691 4.864 4.170 0.005 0.000 0.296 26 I C 0.018 176.105 176.117 -0.048 0.000 1.101 26 I CA -0.365 60.912 61.300 -0.038 0.000 1.166 26 I CB 1.190 39.166 38.000 -0.040 0.000 1.475 26 I HN 0.566 nan 8.210 nan 0.000 0.665 27 S N 0.996 116.668 115.700 -0.048 0.000 2.588 27 S HA 0.914 5.387 4.470 0.005 0.000 0.275 27 S C -0.575 173.990 174.600 -0.058 0.000 1.130 27 S CA -0.208 57.956 58.200 -0.059 0.000 0.855 27 S CB 1.504 64.680 63.200 -0.040 0.000 1.116 27 S HN 1.334 nan 8.310 nan 0.000 0.472 28 G N 0.305 109.055 108.800 -0.083 0.000 2.718 28 G HA2 0.667 4.630 3.960 0.005 0.000 0.295 28 G HA3 0.667 4.630 3.960 0.005 0.000 0.295 28 G C -0.898 174.010 174.900 0.012 0.000 1.421 28 G CA -0.159 44.920 45.100 -0.036 0.000 0.902 28 G HN 1.305 nan 8.290 nan 0.000 0.501 29 T N -1.173 113.461 114.554 0.133 0.000 2.893 29 T HA 0.745 5.098 4.350 0.005 0.000 0.291 29 T C -0.440 174.439 174.700 0.298 0.000 1.028 29 T CA -0.782 61.404 62.100 0.144 0.000 0.995 29 T CB 1.788 70.670 68.868 0.023 0.000 1.051 29 T HN 0.984 nan 8.240 nan 0.000 0.470 30 H N 0.394 119.637 119.070 0.287 0.000 2.670 30 H HA 0.670 5.229 4.556 0.004 0.000 0.361 30 H C -1.301 174.081 175.328 0.090 0.000 1.169 30 H CA -0.866 55.293 56.048 0.185 0.000 1.198 30 H CB 1.669 31.520 29.762 0.149 0.000 1.700 30 H HN 0.622 nan 8.280 nan 0.000 0.542 31 T N 2.182 116.799 114.554 0.106 0.000 2.815 31 T HA 0.199 4.552 4.350 0.005 0.000 0.289 31 T C -0.339 174.415 174.700 0.090 0.000 1.000 31 T CA -0.702 61.418 62.100 0.034 0.000 0.958 31 T CB 1.085 69.968 68.868 0.025 0.000 0.944 31 T HN 0.525 nan 8.240 nan 0.000 0.442 32 E N 3.460 123.712 120.200 0.086 0.000 2.115 32 E HA 0.454 4.807 4.350 0.005 0.000 0.282 32 E C 0.199 176.817 176.600 0.029 0.000 0.987 32 E CA -0.478 55.967 56.400 0.075 0.000 0.797 32 E CB 0.966 30.725 29.700 0.099 0.000 1.086 32 E HN 0.629 nan 8.360 nan 0.000 0.397 33 I N 0.127 120.706 120.570 0.015 0.000 3.076 33 I HA 0.521 4.694 4.170 0.005 0.000 0.313 33 I C -0.076 176.042 176.117 0.002 0.000 1.053 33 I CA -1.150 60.154 61.300 0.007 0.000 1.048 33 I CB 1.487 39.490 38.000 0.005 0.000 1.264 33 I HN 0.312 nan 8.210 nan 0.000 0.498 34 N N 1.652 120.353 118.700 0.001 0.000 2.592 34 N HA 0.376 5.119 4.740 0.005 0.000 0.292 34 N C 0.320 175.828 175.510 -0.003 0.000 1.260 34 N CA -0.875 52.174 53.050 -0.001 0.000 0.910 34 N CB 1.056 39.544 38.487 0.000 0.000 1.257 34 N HN 0.850 nan 8.380 nan 0.000 0.569 35 L N -0.311 120.911 121.223 -0.003 0.000 2.012 35 L HA -0.185 4.158 4.340 0.005 0.000 0.210 35 L C 1.412 178.281 176.870 -0.002 0.000 1.073 35 L CA 1.673 56.511 54.840 -0.003 0.000 0.748 35 L CB -0.482 41.576 42.059 -0.003 0.000 0.891 35 L HN 0.554 nan 8.230 nan 0.000 0.431 36 D N -0.369 120.030 120.400 -0.001 0.000 2.123 36 D HA -0.206 4.437 4.640 0.005 0.000 0.196 36 D C 1.931 178.231 176.300 -0.001 0.000 0.992 36 D CA 1.074 55.074 54.000 -0.001 0.000 0.833 36 D CB -0.430 40.370 40.800 -0.000 0.000 0.954 36 D HN 0.294 nan 8.370 nan 0.000 0.455 37 N N 1.173 119.873 118.700 -0.000 0.000 2.104 37 N HA -0.138 4.605 4.740 0.005 0.000 0.190 37 N C 1.682 177.192 175.510 0.000 0.000 1.024 37 N CA 1.501 54.551 53.050 0.001 0.000 0.853 37 N CB -0.078 38.410 38.487 0.002 0.000 1.008 37 N HN 0.085 nan 8.380 nan 0.000 0.424 38 A N 0.713 123.532 122.820 -0.001 0.000 2.015 38 A HA 0.014 4.336 4.320 0.005 0.000 0.219 38 A C 2.403 179.984 177.584 -0.004 0.000 1.163 38 A CA 0.565 52.600 52.037 -0.003 0.000 0.646 38 A CB -0.436 18.561 19.000 -0.005 0.000 0.806 38 A HN 0.351 nan 8.150 nan 0.000 0.448 39 I N -0.139 120.429 120.570 -0.003 0.000 2.202 39 I HA -0.223 3.950 4.170 0.005 0.000 0.242 39 I C 1.855 177.969 176.117 -0.004 0.000 1.091 39 I CA 1.389 62.687 61.300 -0.004 0.000 1.368 39 I CB -0.468 37.531 38.000 -0.002 0.000 1.058 39 I HN 0.250 nan 8.210 nan 0.000 0.410 40 D N 0.821 121.219 120.400 -0.002 0.000 2.097 40 D HA -0.179 4.464 4.640 0.005 0.000 0.195 40 D C 2.335 178.633 176.300 -0.002 0.000 0.989 40 D CA 1.442 55.441 54.000 -0.002 0.000 0.827 40 D CB -0.219 40.581 40.800 -0.000 0.000 0.966 40 D HN 0.305 nan 8.370 nan 0.000 0.456 41 M N 0.266 119.865 119.600 -0.001 0.000 2.082 41 M HA -0.172 4.311 4.480 0.005 0.000 0.258 41 M C 2.405 178.702 176.300 -0.005 0.000 1.069 41 M CA 1.322 56.622 55.300 -0.001 0.000 1.102 41 M CB -0.301 32.300 32.600 0.001 0.000 1.336 41 M HN -0.003 nan 8.290 nan 0.000 0.404 42 I N -0.701 119.864 120.570 -0.008 0.000 2.315 42 I HA -0.276 3.896 4.170 0.005 0.000 0.248 42 I C 2.624 178.733 176.117 -0.013 0.000 1.117 42 I CA 1.130 62.421 61.300 -0.014 0.000 1.404 42 I CB -0.474 37.517 38.000 -0.016 0.000 1.071 42 I HN 0.320 nan 8.210 nan 0.000 0.419 43 R N 1.121 121.615 120.500 -0.009 0.000 2.148 43 R HA -0.172 4.171 4.340 0.005 0.000 0.223 43 R C 2.070 178.366 176.300 -0.008 0.000 1.088 43 R CA 1.345 57.440 56.100 -0.008 0.000 0.985 43 R CB -0.019 30.278 30.300 -0.006 0.000 0.880 43 R HN 0.384 nan 8.270 nan 0.000 0.451 44 E N -0.050 120.146 120.200 -0.007 0.000 2.318 44 E HA 0.089 4.442 4.350 0.005 0.000 0.193 44 E C -0.291 176.304 176.600 -0.008 0.000 0.998 44 E CA 0.219 56.615 56.400 -0.006 0.000 0.859 44 E CB 0.262 29.960 29.700 -0.003 0.000 0.812 44 E HN 0.388 nan 8.360 nan 0.000 0.492 45 A N 0.837 123.650 122.820 -0.011 0.000 2.351 45 A HA 0.181 4.504 4.320 0.005 0.000 0.257 45 A C 0.417 177.989 177.584 -0.019 0.000 1.087 45 A CA -0.379 51.649 52.037 -0.014 0.000 0.798 45 A CB 0.467 19.457 19.000 -0.016 0.000 1.033 45 A HN 0.272 nan 8.150 nan 0.000 0.488 46 N N -0.319 118.368 118.700 -0.022 0.000 2.407 46 N HA 0.035 4.778 4.740 0.005 0.000 0.182 46 N C -0.056 175.432 175.510 -0.036 0.000 1.079 46 N CA 0.970 54.005 53.050 -0.026 0.000 0.882 46 N CB 0.398 38.872 38.487 -0.022 0.000 1.106 46 N HN 0.709 nan 8.380 nan 0.000 0.461 47 S N 0.798 116.473 115.700 -0.041 0.000 2.552 47 S HA 0.659 5.132 4.470 0.005 0.000 0.314 47 S C -0.460 174.103 174.600 -0.062 0.000 1.099 47 S CA -0.725 57.440 58.200 -0.058 0.000 1.070 47 S CB 1.201 64.363 63.200 -0.065 0.000 0.998 47 S HN 0.029 nan 8.310 nan 0.000 0.474 48 I N 3.567 124.088 120.570 -0.082 0.000 2.465 48 I HA 0.511 4.684 4.170 0.005 0.000 0.291 48 I C -0.736 175.303 176.117 -0.130 0.000 1.014 48 I CA -0.938 60.308 61.300 -0.090 0.000 1.093 48 I CB 1.915 39.857 38.000 -0.097 0.000 1.267 48 I HN 0.588 nan 8.210 nan 0.000 0.431 49 I N 6.546 127.056 120.570 -0.100 0.000 2.465 49 I HA 0.467 4.639 4.170 0.005 0.000 0.291 49 I C -0.645 175.419 176.117 -0.089 0.000 1.014 49 I CA -0.607 60.624 61.300 -0.115 0.000 1.093 49 I CB 2.307 40.261 38.000 -0.076 0.000 1.267 49 I HN 0.361 nan 8.210 nan 0.000 0.431 50 I N 5.063 125.506 120.570 -0.210 0.000 2.378 50 I HA 0.275 4.448 4.170 0.005 0.000 0.291 50 I C -0.049 176.098 176.117 0.049 0.000 0.992 50 I CA -0.434 60.763 61.300 -0.171 0.000 1.154 50 I CB 1.983 39.670 38.000 -0.521 0.000 1.315 50 I HN 0.528 nan 8.210 nan 0.000 0.448 51 T N 3.903 118.529 114.554 0.120 0.000 3.053 51 T HA 0.452 4.805 4.350 0.005 0.000 0.363 51 T C -2.513 172.283 174.700 0.160 0.000 1.239 51 T CA -2.029 60.176 62.100 0.176 0.000 1.071 51 T CB 0.823 69.793 68.868 0.170 0.000 1.089 51 T HN 0.275 nan 8.240 nan 0.000 0.527 52 P HA 0.603 nan 4.420 nan 0.000 0.281 52 P C 0.059 177.423 177.300 0.107 0.000 1.249 52 P CA -0.040 63.143 63.100 0.138 0.000 0.810 52 P CB 1.845 33.631 31.700 0.144 0.000 1.008 53 G N 0.271 109.122 108.800 0.085 0.000 2.921 53 G HA2 0.175 4.138 3.960 0.005 0.000 0.291 53 G HA3 0.175 4.138 3.960 0.005 0.000 0.291 53 G C -0.220 174.744 174.900 0.107 0.000 1.370 53 G CA -0.513 44.646 45.100 0.099 0.000 0.847 53 G HN 0.353 nan 8.290 nan 0.000 0.532 54 Y N 0.815 121.122 120.300 0.012 0.000 2.173 54 Y HA -0.213 4.340 4.550 0.005 0.000 0.282 54 Y C 2.556 178.468 175.900 0.019 0.000 1.192 54 Y CA 2.950 61.057 58.100 0.012 0.000 1.176 54 Y CB -0.424 38.047 38.460 0.020 0.000 0.969 54 Y HN 0.467 nan 8.280 nan 0.000 0.519 55 G N -0.207 108.554 108.800 -0.065 0.000 2.462 55 G HA2 -0.277 3.686 3.960 0.005 0.000 0.220 55 G HA3 -0.277 3.686 3.960 0.005 0.000 0.220 55 G C 1.612 176.413 174.900 -0.165 0.000 1.121 55 G CA 0.983 45.989 45.100 -0.156 0.000 0.758 55 G HN 0.482 nan 8.290 nan 0.000 0.559 56 L N 0.606 121.768 121.223 -0.102 0.000 2.027 56 L HA -0.015 4.328 4.340 0.005 0.000 0.206 56 L C 2.888 179.683 176.870 -0.124 0.000 1.074 56 L CA 1.660 56.452 54.840 -0.081 0.000 0.745 56 L CB -0.678 41.359 42.059 -0.036 0.000 0.898 56 L HN 0.288 nan 8.230 nan 0.000 0.433 57 C N -0.324 118.881 119.300 -0.159 0.000 2.442 57 C HA -0.107 4.356 4.460 0.005 0.000 0.279 57 C C 2.976 177.843 174.990 -0.205 0.000 1.237 57 C CA 0.569 59.495 59.018 -0.154 0.000 1.722 57 C CB -1.862 25.811 27.740 -0.110 0.000 2.056 57 C HN 0.694 nan 8.230 nan 0.000 0.469 58 A N 0.702 123.269 122.820 -0.421 0.000 1.958 58 A HA -0.051 4.272 4.320 0.005 0.000 0.221 58 A C 2.197 179.676 177.584 -0.176 0.000 1.178 58 A CA 2.503 54.313 52.037 -0.377 0.000 0.642 58 A CB -0.805 17.818 19.000 -0.629 0.000 0.816 58 A HN 0.748 nan 8.150 nan 0.000 0.453 59 A N -1.878 120.854 122.820 -0.147 0.000 2.275 59 A HA 0.360 4.683 4.320 0.005 0.000 0.212 59 A C 0.892 178.457 177.584 -0.031 0.000 1.201 59 A CA 0.652 52.645 52.037 -0.072 0.000 0.843 59 A CB -0.289 18.673 19.000 -0.062 0.000 0.873 59 A HN 0.485 nan 8.150 nan 0.000 0.492 60 K N -1.639 118.740 120.400 -0.035 0.000 3.150 60 K HA -0.225 4.098 4.320 0.005 0.000 0.267 60 K C 0.610 177.242 176.600 0.053 0.000 1.028 60 K CA 0.343 56.646 56.287 0.026 0.000 0.753 60 K CB -1.836 30.710 32.500 0.077 0.000 1.288 60 K HN 0.632 nan 8.250 nan 0.000 0.473 61 A N 0.306 123.120 122.820 -0.010 0.000 2.307 61 A HA 0.000 4.323 4.320 0.005 0.000 0.218 61 A C 1.716 179.267 177.584 -0.056 0.000 1.228 61 A CA 0.252 52.289 52.037 -0.000 0.000 0.857 61 A CB 0.089 19.085 19.000 -0.008 0.000 0.897 61 A HN 0.428 nan 8.150 nan 0.000 0.495 62 Q N -0.611 119.074 119.800 -0.191 0.000 2.112 62 Q HA -0.237 4.106 4.340 0.005 0.000 0.206 62 Q C 1.297 177.051 176.000 -0.410 0.000 0.987 62 Q CA 2.351 57.920 55.803 -0.389 0.000 0.858 62 Q CB -0.748 27.575 28.738 -0.691 0.000 0.905 62 Q HN 0.821 nan 8.270 nan 0.000 0.420 63 Y N 0.411 120.699 120.300 -0.020 0.000 2.133 63 Y HA -0.101 4.452 4.550 0.005 0.000 0.287 63 Y C -0.471 175.430 175.900 0.003 0.000 1.134 63 Y CA 0.973 59.066 58.100 -0.012 0.000 1.133 63 Y CB -1.889 36.562 38.460 -0.014 0.000 0.987 63 Y HN 0.191 nan 8.280 nan 0.000 0.502 64 P HA -0.169 nan 4.420 nan 0.000 0.216 64 P C 1.745 179.083 177.300 0.062 0.000 1.153 64 P CA 1.443 64.595 63.100 0.086 0.000 0.848 64 P CB 0.026 31.766 31.700 0.067 0.000 0.787 65 I N 0.457 121.058 120.570 0.052 0.000 2.361 65 I HA -0.163 4.010 4.170 0.005 0.000 0.251 65 I C 2.364 178.545 176.117 0.107 0.000 1.133 65 I CA 1.037 62.383 61.300 0.076 0.000 1.413 65 I CB -1.026 37.035 38.000 0.101 0.000 1.073 65 I HN -0.127 nan 8.210 nan 0.000 0.424 66 A N -0.321 122.538 122.820 0.064 0.000 1.898 66 A HA -0.184 4.139 4.320 0.005 0.000 0.216 66 A C 2.006 179.632 177.584 0.070 0.000 1.181 66 A CA 1.914 53.988 52.037 0.063 0.000 0.620 66 A CB -0.734 18.257 19.000 -0.016 0.000 0.819 66 A HN 0.416 nan 8.150 nan 0.000 0.442 67 D N -0.354 120.085 120.400 0.064 0.000 2.097 67 D HA -0.122 4.521 4.640 0.005 0.000 0.197 67 D C 1.844 178.171 176.300 0.044 0.000 0.984 67 D CA 1.151 55.183 54.000 0.054 0.000 0.826 67 D CB -0.481 40.351 40.800 0.053 0.000 0.973 67 D HN 0.300 nan 8.370 nan 0.000 0.460 68 L N 0.795 122.044 121.223 0.044 0.000 2.042 68 L HA -0.149 4.194 4.340 0.005 0.000 0.210 68 L C 2.142 179.025 176.870 0.022 0.000 1.076 68 L CA 1.403 56.260 54.840 0.028 0.000 0.749 68 L CB -0.593 41.480 42.059 0.024 0.000 0.893 68 L HN -0.097 nan 8.230 nan 0.000 0.432 69 V N -0.383 119.556 119.914 0.043 0.000 2.515 69 V HA -0.270 3.853 4.120 0.005 0.000 0.250 69 V C 2.632 178.746 176.094 0.033 0.000 1.058 69 V CA 1.898 64.218 62.300 0.033 0.000 1.064 69 V CB -0.701 31.189 31.823 0.113 0.000 0.675 69 V HN 0.515 nan 8.190 nan 0.000 0.461 70 K N -0.145 120.280 120.400 0.042 0.000 2.031 70 K HA -0.124 4.199 4.320 0.005 0.000 0.205 70 K C 2.221 178.833 176.600 0.020 0.000 1.049 70 K CA 1.520 57.827 56.287 0.033 0.000 0.939 70 K CB -0.144 32.378 32.500 0.035 0.000 0.717 70 K HN 0.362 nan 8.250 nan 0.000 0.438 71 M N 0.862 120.472 119.600 0.017 0.000 2.117 71 M HA -0.170 4.313 4.480 0.005 0.000 0.262 71 M C 2.127 178.429 176.300 0.003 0.000 1.065 71 M CA 1.497 56.803 55.300 0.010 0.000 1.114 71 M CB -0.322 32.284 32.600 0.010 0.000 1.361 71 M HN 0.136 nan 8.290 nan 0.000 0.408 72 L N -0.594 120.628 121.223 -0.002 0.000 2.083 72 L HA -0.175 4.168 4.340 0.005 0.000 0.209 72 L C 2.474 179.336 176.870 -0.013 0.000 1.083 72 L CA 1.207 56.039 54.840 -0.013 0.000 0.752 72 L CB -1.148 40.895 42.059 -0.026 0.000 0.899 72 L HN 0.341 nan 8.230 nan 0.000 0.433 73 T N -0.831 113.719 114.554 -0.007 0.000 2.821 73 T HA -0.157 4.196 4.350 0.005 0.000 0.267 73 T C 1.724 176.424 174.700 -0.001 0.000 1.046 73 T CA 1.162 63.260 62.100 -0.005 0.000 1.139 73 T CB -0.106 68.766 68.868 0.006 0.000 0.871 73 T HN 0.399 nan 8.240 nan 0.000 0.454 74 E N 1.345 121.547 120.200 0.002 0.000 2.051 74 E HA -0.123 4.230 4.350 0.005 0.000 0.192 74 E C 2.158 178.757 176.600 -0.001 0.000 0.991 74 E CA 0.848 57.250 56.400 0.003 0.000 0.799 74 E CB -0.140 29.564 29.700 0.005 0.000 0.748 74 E HN 0.537 nan 8.360 nan 0.000 0.449 75 Q N -0.452 119.347 119.800 -0.003 0.000 2.591 75 Q HA -0.051 4.292 4.340 0.005 0.000 0.219 75 Q C 0.974 176.970 176.000 -0.007 0.000 0.981 75 Q CA 0.560 56.360 55.803 -0.005 0.000 0.945 75 Q CB 0.254 28.988 28.738 -0.006 0.000 0.985 75 Q HN 0.499 nan 8.270 nan 0.000 0.542 76 G N 1.164 109.959 108.800 -0.008 0.000 2.199 76 G HA2 -0.292 3.671 3.960 0.005 0.000 0.254 76 G HA3 -0.292 3.671 3.960 0.005 0.000 0.254 76 G C -0.001 174.890 174.900 -0.015 0.000 0.982 76 G CA -0.042 45.052 45.100 -0.010 0.000 0.632 76 G HN 0.280 nan 8.290 nan 0.000 0.529 77 K N 0.752 121.140 120.400 -0.019 0.000 2.382 77 K HA 0.294 4.617 4.320 0.005 0.000 0.275 77 K C 0.480 177.060 176.600 -0.034 0.000 1.009 77 K CA -0.119 56.152 56.287 -0.027 0.000 0.970 77 K CB 0.815 33.296 32.500 -0.031 0.000 0.934 77 K HN 0.204 nan 8.250 nan 0.000 0.479 78 K N 3.329 123.704 120.400 -0.042 0.000 2.273 78 K HA 0.142 4.465 4.320 0.005 0.000 0.287 78 K C -1.130 175.427 176.600 -0.072 0.000 1.089 78 K CA -0.349 55.908 56.287 -0.050 0.000 0.909 78 K CB 0.423 32.891 32.500 -0.053 0.000 1.123 78 K HN 0.275 nan 8.250 nan 0.000 0.473 79 V N 5.297 125.166 119.914 -0.076 0.000 2.555 79 V HA 0.554 4.677 4.120 0.005 0.000 0.302 79 V C -0.203 175.812 176.094 -0.132 0.000 1.038 79 V CA -0.877 61.349 62.300 -0.124 0.000 0.887 79 V CB 1.628 33.376 31.823 -0.126 0.000 0.991 79 V HN 0.816 nan 8.190 nan 0.000 0.434 80 R N 2.575 122.951 120.500 -0.206 0.000 2.764 80 R HA 0.652 4.995 4.340 0.005 0.000 0.270 80 R C -1.886 174.247 176.300 -0.279 0.000 1.014 80 R CA -0.726 55.286 56.100 -0.146 0.000 0.904 80 R CB 2.349 32.595 30.300 -0.090 0.000 1.236 80 R HN 0.519 nan 8.270 nan 0.000 0.466 81 F N -0.237 119.689 119.950 -0.041 0.000 2.469 81 F HA 0.547 5.080 4.527 0.010 0.000 0.332 81 F C 0.818 176.608 175.800 -0.017 0.000 1.103 81 F CA -0.510 57.477 58.000 -0.022 0.000 0.979 81 F CB 2.293 41.275 39.000 -0.029 0.000 1.137 81 F HN 0.562 nan 8.300 nan 0.000 0.463 82 G N 4.490 113.403 108.800 0.188 0.000 2.437 82 G HA2 0.613 4.576 3.960 0.005 0.000 0.315 82 G HA3 0.613 4.576 3.960 0.005 0.000 0.315 82 G C -1.157 173.853 174.900 0.184 0.000 1.210 82 G CA -0.434 44.753 45.100 0.145 0.000 0.943 82 G HN 0.369 nan 8.290 nan 0.000 0.471 83 I N 3.058 123.711 120.570 0.138 0.000 2.362 83 I HA 0.255 4.428 4.170 0.005 0.000 0.289 83 I C 0.132 176.325 176.117 0.127 0.000 0.994 83 I CA -1.075 60.304 61.300 0.132 0.000 1.158 83 I CB 1.314 39.364 38.000 0.082 0.000 1.315 83 I HN 0.464 nan 8.210 nan 0.000 0.451 84 H N 8.384 127.500 119.070 0.077 0.000 2.629 84 H HA 0.190 4.749 4.556 0.004 0.000 0.357 84 H C -1.753 173.601 175.328 0.043 0.000 1.121 84 H CA -1.258 54.828 56.048 0.065 0.000 1.406 84 H CB 1.817 31.617 29.762 0.065 0.000 1.456 84 H HN 0.275 nan 8.280 nan 0.000 0.579 85 P HA -0.155 nan 4.420 nan 0.000 0.218 85 P C 0.744 178.165 177.300 0.202 0.000 1.148 85 P CA 1.496 64.667 63.100 0.118 0.000 0.822 85 P CB 0.239 31.948 31.700 0.016 0.000 0.784 86 V N -5.454 114.681 119.914 0.369 0.000 2.940 86 V HA 0.641 4.764 4.120 0.005 0.000 0.366 86 V C 0.458 176.557 176.094 0.008 0.000 1.353 86 V CA -0.956 61.407 62.300 0.105 0.000 1.232 86 V CB -0.728 31.111 31.823 0.028 0.000 1.278 86 V HN -0.070 nan 8.190 nan 0.000 0.546 87 A N 0.843 123.711 122.820 0.079 0.000 2.445 87 A HA 0.685 5.008 4.320 0.005 0.000 0.242 87 A C 1.236 178.837 177.584 0.029 0.000 1.075 87 A CA 0.913 52.976 52.037 0.044 0.000 0.777 87 A CB -0.465 18.598 19.000 0.104 0.000 1.013 87 A HN 2.292 nan 8.150 nan 0.000 0.493 88 G N 1.025 109.858 108.800 0.055 0.000 2.752 88 G HA2 -0.183 3.780 3.960 0.005 0.000 0.234 88 G HA3 -0.183 3.780 3.960 0.005 0.000 0.234 88 G C 0.442 175.320 174.900 -0.036 0.000 1.367 88 G CA 0.166 45.328 45.100 0.104 0.000 0.879 88 G HN 0.857 nan 8.290 nan 0.000 0.563 89 R N -0.630 119.848 120.500 -0.036 0.000 2.334 89 R HA 0.282 4.625 4.340 0.005 0.000 0.216 89 R C 0.949 177.190 176.300 -0.099 0.000 0.905 89 R CA 0.604 56.600 56.100 -0.173 0.000 1.064 89 R CB 0.135 30.308 30.300 -0.212 0.000 1.046 89 R HN 0.575 nan 8.270 nan 0.000 0.508 90 M N 0.230 119.809 119.600 -0.035 0.000 2.550 90 M HA 0.364 4.847 4.480 0.005 0.000 0.292 90 M C -2.588 173.706 176.300 -0.009 0.000 1.221 90 M CA -2.201 53.086 55.300 -0.022 0.000 0.873 90 M CB 2.776 35.377 32.600 0.001 0.000 1.727 90 M HN -0.365 nan 8.290 nan 0.000 0.459 91 P HA 0.061 nan 4.420 nan 0.000 0.260 91 P C 0.658 177.964 177.300 0.010 0.000 1.185 91 P CA 1.138 64.240 63.100 0.003 0.000 0.763 91 P CB 0.208 31.910 31.700 0.003 0.000 0.776 92 G N 3.000 111.809 108.800 0.015 0.000 2.187 92 G HA2 -0.380 3.583 3.960 0.005 0.000 0.261 92 G HA3 -0.380 3.583 3.960 0.005 0.000 0.261 92 G C 1.080 175.982 174.900 0.003 0.000 1.000 92 G CA 0.663 45.771 45.100 0.013 0.000 0.718 92 G HN 0.588 nan 8.290 nan 0.000 0.519 93 Q N -0.932 118.872 119.800 0.007 0.000 2.061 93 Q HA -0.075 4.268 4.340 0.005 0.000 0.204 93 Q C 2.506 178.495 176.000 -0.018 0.000 0.984 93 Q CA 1.494 57.299 55.803 0.004 0.000 0.846 93 Q CB -0.184 28.570 28.738 0.026 0.000 0.902 93 Q HN 0.489 nan 8.270 nan 0.000 0.421 94 L N 0.951 122.164 121.223 -0.016 0.000 2.141 94 L HA -0.119 4.224 4.340 0.005 0.000 0.209 94 L C 1.792 178.596 176.870 -0.110 0.000 1.094 94 L CA 1.534 56.341 54.840 -0.054 0.000 0.763 94 L CB -1.353 40.694 42.059 -0.019 0.000 0.908 94 L HN 0.340 nan 8.230 nan 0.000 0.437 95 N N -0.582 118.071 118.700 -0.078 0.000 2.084 95 N HA -0.147 4.596 4.740 0.005 0.000 0.190 95 N C 1.955 177.389 175.510 -0.127 0.000 1.030 95 N CA 1.106 54.093 53.050 -0.105 0.000 0.849 95 N CB -0.363 38.102 38.487 -0.037 0.000 1.012 95 N HN 0.013 nan 8.380 nan 0.000 0.423 96 V N 1.278 121.150 119.914 -0.071 0.000 2.233 96 V HA -0.197 3.926 4.120 0.005 0.000 0.247 96 V C 2.146 178.180 176.094 -0.101 0.000 1.050 96 V CA 1.470 63.736 62.300 -0.056 0.000 1.010 96 V CB -0.729 31.083 31.823 -0.019 0.000 0.637 96 V HN 0.307 nan 8.190 nan 0.000 0.444 97 L N -0.785 120.370 121.223 -0.114 0.000 2.187 97 L HA -0.184 4.159 4.340 0.005 0.000 0.213 97 L C 2.335 179.044 176.870 -0.267 0.000 1.100 97 L CA 1.297 56.042 54.840 -0.159 0.000 0.765 97 L CB -0.562 41.411 42.059 -0.144 0.000 0.904 97 L HN 0.336 nan 8.230 nan 0.000 0.437 98 L N -0.658 120.385 121.223 -0.301 0.000 2.095 98 L HA -0.069 4.274 4.340 0.005 0.000 0.204 98 L C 2.917 179.558 176.870 -0.381 0.000 1.080 98 L CA 0.842 55.435 54.840 -0.412 0.000 0.759 98 L CB -0.651 41.077 42.059 -0.551 0.000 0.914 98 L HN 0.185 nan 8.230 nan 0.000 0.439 99 A N 0.392 122.996 122.820 -0.359 0.000 1.865 99 A HA -0.296 4.026 4.320 0.005 0.000 0.217 99 A C 2.231 179.709 177.584 -0.177 0.000 1.191 99 A CA 2.063 53.878 52.037 -0.370 0.000 0.623 99 A CB -0.700 18.131 19.000 -0.282 0.000 0.826 99 A HN 0.484 nan 8.150 nan 0.000 0.444 100 E N -0.092 120.042 120.200 -0.111 0.000 2.171 100 E HA -0.153 4.200 4.350 0.005 0.000 0.197 100 E C 1.726 178.327 176.600 0.001 0.000 0.997 100 E CA 1.112 57.500 56.400 -0.020 0.000 0.810 100 E CB -0.254 29.451 29.700 0.009 0.000 0.738 100 E HN 0.542 nan 8.360 nan 0.000 0.467 101 A N -0.257 122.462 122.820 -0.167 0.000 2.238 101 A HA 0.245 4.568 4.320 0.005 0.000 0.208 101 A C 1.765 179.311 177.584 -0.063 0.000 1.177 101 A CA 0.949 52.857 52.037 -0.215 0.000 0.804 101 A CB -0.349 18.320 19.000 -0.551 0.000 0.823 101 A HN 0.532 nan 8.150 nan 0.000 0.482 102 G N -1.823 106.933 108.800 -0.074 0.000 2.175 102 G HA2 -0.205 3.758 3.960 0.005 0.000 0.244 102 G HA3 -0.205 3.758 3.960 0.005 0.000 0.244 102 G C 0.223 175.070 174.900 -0.087 0.000 0.982 102 G CA 0.046 45.121 45.100 -0.041 0.000 0.641 102 G HN 0.731 nan 8.290 nan 0.000 0.527 103 V N 2.793 122.598 119.914 -0.181 0.000 2.485 103 V HA 0.291 4.414 4.120 0.005 0.000 0.287 103 V C -1.072 174.880 176.094 -0.237 0.000 1.022 103 V CA -0.685 61.498 62.300 -0.195 0.000 1.067 103 V CB 0.856 32.462 31.823 -0.361 0.000 0.967 103 V HN 0.186 nan 8.190 nan 0.000 0.479 104 P HA 0.008 nan 4.420 nan 0.000 0.265 104 P C -0.008 177.257 177.300 -0.057 0.000 1.187 104 P CA 0.247 63.339 63.100 -0.013 0.000 0.766 104 P CB 0.281 32.014 31.700 0.053 0.000 0.820 105 Y N 1.266 121.561 120.300 -0.009 0.000 2.314 105 Y HA -0.164 4.389 4.550 0.005 0.000 0.293 105 Y C 2.072 177.976 175.900 0.005 0.000 1.129 105 Y CA 1.506 59.599 58.100 -0.012 0.000 1.201 105 Y CB -0.763 37.689 38.460 -0.014 0.000 0.999 105 Y HN 0.408 nan 8.280 nan 0.000 0.541 106 D N 0.753 121.252 120.400 0.164 0.000 2.348 106 D HA -0.138 4.505 4.640 0.005 0.000 0.216 106 D C 1.166 177.512 176.300 0.076 0.000 0.970 106 D CA 0.928 54.988 54.000 0.100 0.000 0.889 106 D CB -0.875 39.969 40.800 0.074 0.000 0.912 106 D HN 0.638 nan 8.370 nan 0.000 0.524 107 I N -2.498 118.123 120.570 0.086 0.000 3.877 107 I HA 0.313 4.486 4.170 0.005 0.000 0.332 107 I C -0.803 175.413 176.117 0.165 0.000 1.525 107 I CA -0.635 60.726 61.300 0.102 0.000 1.146 107 I CB 0.640 38.709 38.000 0.116 0.000 1.137 107 I HN -0.313 nan 8.210 nan 0.000 0.424 108 V N 2.889 122.867 119.914 0.107 0.000 2.376 108 V HA 0.516 4.639 4.120 0.005 0.000 0.287 108 V C -0.355 175.781 176.094 0.072 0.000 1.015 108 V CA -0.383 61.972 62.300 0.093 0.000 0.834 108 V CB 1.486 33.277 31.823 -0.054 0.000 1.001 108 V HN 0.193 nan 8.190 nan 0.000 0.428 109 L N 4.138 125.406 121.223 0.076 0.000 2.323 109 L HA 0.616 4.958 4.340 0.005 0.000 0.265 109 L C 0.262 177.158 176.870 0.044 0.000 1.012 109 L CA -0.606 54.261 54.840 0.045 0.000 0.820 109 L CB 1.881 43.949 42.059 0.015 0.000 1.334 109 L HN 0.773 nan 8.230 nan 0.000 0.427 110 E N 1.245 121.463 120.200 0.031 0.000 2.319 110 E HA 0.232 4.585 4.350 0.005 0.000 0.268 110 E C 0.936 177.545 176.600 0.015 0.000 1.050 110 E CA -0.584 55.829 56.400 0.023 0.000 0.878 110 E CB 1.122 30.828 29.700 0.011 0.000 1.066 110 E HN 0.703 nan 8.360 nan 0.000 0.406 111 M N 1.867 121.468 119.600 0.003 0.000 2.226 111 M HA -0.285 4.198 4.480 0.005 0.000 0.257 111 M C 0.790 177.101 176.300 0.018 0.000 1.070 111 M CA 2.339 57.644 55.300 0.007 0.000 1.087 111 M CB -0.360 32.181 32.600 -0.098 0.000 1.278 111 M HN 0.591 nan 8.290 nan 0.000 0.426 112 D N 0.319 120.716 120.400 -0.006 0.000 2.357 112 D HA -0.193 4.450 4.640 0.005 0.000 0.216 112 D C 1.477 177.806 176.300 0.049 0.000 0.973 112 D CA 1.716 55.725 54.000 0.015 0.000 0.912 112 D CB -0.339 40.456 40.800 -0.007 0.000 0.900 112 D HN 0.787 nan 8.370 nan 0.000 0.501 113 E N -0.567 119.665 120.200 0.053 0.000 2.526 113 E HA 0.111 4.464 4.350 0.005 0.000 0.208 113 E C 1.616 178.279 176.600 0.105 0.000 0.997 113 E CA -0.083 56.373 56.400 0.093 0.000 0.961 113 E CB 0.320 30.050 29.700 0.050 0.000 1.030 113 E HN 0.219 nan 8.360 nan 0.000 0.483 114 I N -0.099 120.469 120.570 -0.003 0.000 4.526 114 I HA 0.095 4.268 4.170 0.005 0.000 0.330 114 I C 1.328 177.220 176.117 -0.375 0.000 1.323 114 I CA -0.050 61.111 61.300 -0.233 0.000 1.218 114 I CB 0.468 38.324 38.000 -0.241 0.000 1.233 114 I HN -0.059 nan 8.210 nan 0.000 0.430 115 N N 1.844 120.504 118.700 -0.067 0.000 2.061 115 N HA -0.265 4.478 4.740 0.005 0.000 0.193 115 N C 1.810 177.338 175.510 0.031 0.000 1.030 115 N CA 2.078 55.185 53.050 0.096 0.000 0.856 115 N CB -0.376 38.210 38.487 0.165 0.000 1.023 115 N HN 0.541 nan 8.380 nan 0.000 0.424 116 H N -1.585 117.455 119.070 -0.049 0.000 2.560 116 H HA 0.019 4.579 4.556 0.007 0.000 0.283 116 H C 0.104 175.380 175.328 -0.087 0.000 1.028 116 H CA 0.891 56.912 56.048 -0.046 0.000 1.221 116 H CB -0.219 29.518 29.762 -0.041 0.000 1.363 116 H HN 0.154 nan 8.280 nan 0.000 0.594 117 D N -0.200 119.821 120.400 -0.633 0.000 2.360 117 D HA 0.096 4.739 4.640 0.005 0.000 0.210 117 D C 1.426 177.492 176.300 -0.390 0.000 1.047 117 D CA -0.068 53.606 54.000 -0.544 0.000 0.854 117 D CB -0.348 40.068 40.800 -0.640 0.000 0.936 117 D HN 0.283 nan 8.370 nan 0.000 0.514 118 F N 0.832 120.665 119.950 -0.195 0.000 2.134 118 F HA -0.044 4.484 4.527 0.000 0.000 0.299 118 F C -0.546 175.170 175.800 -0.139 0.000 1.097 118 F CA 0.771 58.667 58.000 -0.173 0.000 1.264 118 F CB -1.140 37.724 39.000 -0.227 0.000 1.001 118 F HN 0.055 nan 8.300 nan 0.000 0.479 119 P HA -0.146 nan 4.420 nan 0.000 0.221 119 P C 0.524 177.824 177.300 -0.001 0.000 1.145 119 P CA 1.530 64.639 63.100 0.016 0.000 0.795 119 P CB 0.017 31.722 31.700 0.009 0.000 0.775 120 D N -1.993 118.387 120.400 -0.034 0.000 2.340 120 D HA 0.058 4.701 4.640 0.005 0.000 0.217 120 D C 0.020 176.288 176.300 -0.052 0.000 1.081 120 D CA 0.589 54.562 54.000 -0.045 0.000 0.842 120 D CB 0.204 40.963 40.800 -0.067 0.000 0.934 120 D HN 0.144 nan 8.370 nan 0.000 0.511 121 T N 1.006 115.538 114.554 -0.037 0.000 2.767 121 T HA 0.103 4.456 4.350 0.005 0.000 0.284 121 T C 0.766 175.468 174.700 0.004 0.000 0.973 121 T CA -0.680 61.400 62.100 -0.033 0.000 0.996 121 T CB 2.210 71.055 68.868 -0.038 0.000 0.927 121 T HN -0.157 nan 8.240 nan 0.000 0.456 122 D N 1.418 121.812 120.400 -0.009 0.000 2.097 122 D HA 0.015 4.658 4.640 0.005 0.000 0.195 122 D C 0.389 176.695 176.300 0.011 0.000 0.989 122 D CA 1.033 55.033 54.000 0.000 0.000 0.827 122 D CB 0.138 40.932 40.800 -0.010 0.000 0.966 122 D HN 0.251 nan 8.370 nan 0.000 0.456 123 L N 0.041 121.268 121.223 0.007 0.000 2.431 123 L HA 0.435 4.778 4.340 0.005 0.000 0.266 123 L C -1.462 175.423 176.870 0.024 0.000 0.978 123 L CA -0.769 54.079 54.840 0.013 0.000 0.822 123 L CB 2.430 44.487 42.059 -0.004 0.000 1.310 123 L HN -0.300 nan 8.230 nan 0.000 0.409 124 V N 5.827 125.768 119.914 0.045 0.000 2.540 124 V HA 0.486 4.609 4.120 0.005 0.000 0.302 124 V C -0.393 175.723 176.094 0.036 0.000 1.035 124 V CA -0.520 61.822 62.300 0.069 0.000 0.873 124 V CB 1.820 33.710 31.823 0.113 0.000 0.992 124 V HN 0.590 nan 8.190 nan 0.000 0.428 125 L N 5.325 126.558 121.223 0.017 0.000 2.283 125 L HA 0.466 4.809 4.340 0.005 0.000 0.281 125 L C -0.440 176.448 176.870 0.030 0.000 1.033 125 L CA -0.605 54.239 54.840 0.006 0.000 0.848 125 L CB 1.587 43.628 42.059 -0.030 0.000 1.226 125 L HN 0.383 nan 8.230 nan 0.000 0.429 126 V N 5.545 125.485 119.914 0.043 0.000 2.356 126 V HA 0.234 4.356 4.120 0.005 0.000 0.258 126 V C 0.404 176.527 176.094 0.049 0.000 1.065 126 V CA 0.060 62.398 62.300 0.063 0.000 0.935 126 V CB 0.578 32.452 31.823 0.085 0.000 1.061 126 V HN 0.503 nan 8.190 nan 0.000 0.484 127 I N 4.485 125.089 120.570 0.057 0.000 2.337 127 I HA 0.488 4.661 4.170 0.005 0.000 0.285 127 I C 1.288 177.431 176.117 0.044 0.000 1.041 127 I CA -0.154 61.172 61.300 0.042 0.000 1.199 127 I CB 0.968 38.998 38.000 0.050 0.000 1.370 127 I HN 0.770 nan 8.210 nan 0.000 0.470 128 G N 4.430 113.248 108.800 0.030 0.000 2.166 128 G HA2 -0.230 3.733 3.960 0.005 0.000 0.260 128 G HA3 -0.230 3.733 3.960 0.005 0.000 0.260 128 G C 0.259 175.205 174.900 0.078 0.000 0.986 128 G CA 0.240 45.360 45.100 0.034 0.000 0.683 128 G HN 0.842 nan 8.290 nan 0.000 0.527 129 A N -0.833 122.042 122.820 0.090 0.000 2.312 129 A HA 0.856 5.179 4.320 0.005 0.000 0.328 129 A C 0.617 178.278 177.584 0.128 0.000 1.158 129 A CA 0.387 52.487 52.037 0.106 0.000 0.821 129 A CB 1.365 20.427 19.000 0.105 0.000 1.170 129 A HN 0.413 nan 8.150 nan 0.000 0.490 130 N N -0.416 118.354 118.700 0.117 0.000 3.192 130 N HA -0.040 4.703 4.740 0.005 0.000 0.293 130 N C 0.447 175.991 175.510 0.057 0.000 1.008 130 N CA 0.625 53.755 53.050 0.135 0.000 1.375 130 N CB -0.233 38.355 38.487 0.169 0.000 1.032 130 N HN 0.482 nan 8.380 nan 0.000 1.227 131 D N 0.513 120.934 120.400 0.035 0.000 2.190 131 D HA -0.107 4.536 4.640 0.005 0.000 0.200 131 D C 1.445 177.712 176.300 -0.055 0.000 0.992 131 D CA 2.032 56.025 54.000 -0.011 0.000 0.854 131 D CB -0.577 40.217 40.800 -0.010 0.000 0.936 131 D HN 0.638 nan 8.370 nan 0.000 0.462 132 T N -1.916 112.587 114.554 -0.085 0.000 3.160 132 T HA 0.013 4.366 4.350 0.005 0.000 0.257 132 T C 1.338 176.100 174.700 0.103 0.000 1.147 132 T CA 0.604 62.624 62.100 -0.133 0.000 1.064 132 T CB -0.130 68.635 68.868 -0.172 0.000 0.949 132 T HN 0.115 nan 8.240 nan 0.000 0.526 133 V N -2.051 117.919 119.914 0.095 0.000 3.017 133 V HA 0.478 4.601 4.120 0.005 0.000 0.354 133 V C -0.226 175.958 176.094 0.150 0.000 1.389 133 V CA -1.180 61.211 62.300 0.151 0.000 1.163 133 V CB -0.465 31.425 31.823 0.112 0.000 1.178 133 V HN 0.217 nan 8.190 nan 0.000 0.547 134 N N 2.162 120.905 118.700 0.071 0.000 2.437 134 N HA 0.181 4.924 4.740 0.005 0.000 0.243 134 N C 1.374 176.799 175.510 -0.142 0.000 1.041 134 N CA 0.841 53.848 53.050 -0.072 0.000 0.940 134 N CB 1.926 40.361 38.487 -0.087 0.000 1.133 134 N HN 0.623 nan 8.380 nan 0.000 0.506 135 S N 2.316 117.731 115.700 -0.475 0.000 2.500 135 S HA -0.101 4.372 4.470 0.005 0.000 0.239 135 S C 1.675 175.996 174.600 -0.465 0.000 0.989 135 S CA 0.632 58.267 58.200 -0.943 0.000 0.951 135 S CB -0.108 62.055 63.200 -1.728 0.000 0.759 135 S HN 0.533 nan 8.310 nan 0.000 0.523 136 A N 1.145 123.790 122.820 -0.291 0.000 2.172 136 A HA 0.456 4.779 4.320 0.005 0.000 0.216 136 A C 2.303 179.825 177.584 -0.104 0.000 1.154 136 A CA 1.043 52.971 52.037 -0.180 0.000 0.701 136 A CB -0.993 17.922 19.000 -0.142 0.000 0.789 136 A HN 0.793 nan 8.150 nan 0.000 0.465 137 A N -0.883 121.893 122.820 -0.072 0.000 2.014 137 A HA -0.091 4.232 4.320 0.005 0.000 0.218 137 A C 2.053 179.647 177.584 0.015 0.000 1.163 137 A CA 1.487 53.524 52.037 0.000 0.000 0.652 137 A CB -0.192 18.843 19.000 0.059 0.000 0.808 137 A HN 0.645 nan 8.150 nan 0.000 0.449 138 Q N -1.188 118.609 119.800 -0.004 0.000 2.462 138 Q HA 0.035 4.378 4.340 0.005 0.000 0.224 138 Q C 1.095 177.081 176.000 -0.023 0.000 0.911 138 Q CA 0.630 56.449 55.803 0.027 0.000 0.925 138 Q CB 0.190 29.002 28.738 0.122 0.000 1.063 138 Q HN 0.733 nan 8.270 nan 0.000 0.572 139 E N 1.015 121.157 120.200 -0.097 0.000 2.494 139 E HA -0.020 4.333 4.350 0.005 0.000 0.193 139 E C -0.503 176.052 176.600 -0.075 0.000 1.074 139 E CA 0.213 56.553 56.400 -0.099 0.000 0.867 139 E CB 0.273 29.869 29.700 -0.174 0.000 0.924 139 E HN 0.040 nan 8.360 nan 0.000 0.502 140 D N -0.096 120.268 120.400 -0.060 0.000 2.470 140 D HA 0.066 4.709 4.640 0.005 0.000 0.233 140 D C -2.113 174.170 176.300 -0.028 0.000 1.372 140 D CA -2.031 51.941 54.000 -0.046 0.000 0.994 140 D CB 1.524 42.290 40.800 -0.057 0.000 1.377 140 D HN -0.250 nan 8.370 nan 0.000 0.586 141 P HA -0.005 nan 4.420 nan 0.000 0.229 141 P C 0.437 177.731 177.300 -0.009 0.000 1.160 141 P CA 0.623 63.718 63.100 -0.008 0.000 0.777 141 P CB 0.472 32.169 31.700 -0.005 0.000 0.814 142 N N -0.559 118.132 118.700 -0.014 0.000 2.424 142 N HA -0.008 4.735 4.740 0.005 0.000 0.178 142 N C 0.797 176.299 175.510 -0.015 0.000 1.060 142 N CA -0.175 52.867 53.050 -0.013 0.000 0.901 142 N CB 0.047 38.524 38.487 -0.015 0.000 0.979 142 N HN 0.036 nan 8.380 nan 0.000 0.451 143 S N 1.130 116.818 115.700 -0.020 0.000 2.563 143 S HA 0.013 4.485 4.470 0.005 0.000 0.284 143 S C 1.510 176.103 174.600 -0.012 0.000 1.331 143 S CA -0.483 57.705 58.200 -0.022 0.000 1.047 143 S CB 0.352 63.533 63.200 -0.032 0.000 0.859 143 S HN 0.286 nan 8.310 nan 0.000 0.514 144 I N 3.301 123.865 120.570 -0.010 0.000 3.001 144 I HA 0.033 4.206 4.170 0.005 0.000 0.268 144 I C 1.310 177.431 176.117 0.006 0.000 1.267 144 I CA 1.174 62.472 61.300 -0.002 0.000 1.472 144 I CB -0.546 37.452 38.000 -0.003 0.000 1.089 144 I HN 0.736 nan 8.210 nan 0.000 0.468 145 I N -0.871 119.701 120.570 0.003 0.000 3.941 145 I HA 0.517 4.690 4.170 0.005 0.000 0.335 145 I C 1.079 177.207 176.117 0.017 0.000 1.402 145 I CA -0.707 60.601 61.300 0.014 0.000 1.112 145 I CB -0.195 37.812 38.000 0.011 0.000 1.043 145 I HN 0.039 nan 8.210 nan 0.000 0.395 146 A N 1.725 124.551 122.820 0.009 0.000 2.567 146 A HA 0.380 4.703 4.320 0.005 0.000 0.240 146 A C 1.616 179.215 177.584 0.026 0.000 1.053 146 A CA 0.972 53.016 52.037 0.012 0.000 0.755 146 A CB -0.618 18.385 19.000 0.004 0.000 0.978 146 A HN 1.200 nan 8.150 nan 0.000 0.507 147 G N 1.360 110.181 108.800 0.035 0.000 2.225 147 G HA2 -0.254 3.709 3.960 0.005 0.000 0.254 147 G HA3 -0.254 3.709 3.960 0.005 0.000 0.254 147 G C 0.366 175.300 174.900 0.058 0.000 0.988 147 G CA 0.529 45.655 45.100 0.044 0.000 0.625 147 G HN 0.791 nan 8.290 nan 0.000 0.527 148 M N 2.830 122.469 119.600 0.065 0.000 2.217 148 M HA 0.310 4.793 4.480 0.005 0.000 0.354 148 M C -1.660 174.712 176.300 0.120 0.000 1.225 148 M CA -1.350 54.002 55.300 0.086 0.000 1.137 148 M CB 0.484 33.135 32.600 0.083 0.000 1.576 148 M HN 0.065 nan 8.290 nan 0.000 0.461 149 P HA 0.240 nan 4.420 nan 0.000 0.271 149 P C -1.018 176.433 177.300 0.252 0.000 1.216 149 P CA -0.221 62.961 63.100 0.137 0.000 0.776 149 P CB 0.757 32.495 31.700 0.064 0.000 0.881 150 V N 0.092 120.142 119.914 0.227 0.000 3.182 150 V HA 0.501 4.624 4.120 0.005 0.000 0.308 150 V C -0.637 175.565 176.094 0.180 0.000 1.240 150 V CA -1.345 61.140 62.300 0.308 0.000 1.063 150 V CB 1.521 33.516 31.823 0.286 0.000 1.076 150 V HN 0.252 nan 8.190 nan 0.000 0.446 151 L N 1.267 122.593 121.223 0.172 0.000 2.278 151 L HA 0.438 4.781 4.340 0.005 0.000 0.287 151 L C 0.640 177.267 176.870 -0.404 0.000 1.072 151 L CA 0.009 54.843 54.840 -0.011 0.000 0.819 151 L CB 0.850 42.957 42.059 0.080 0.000 1.176 151 L HN 0.771 nan 8.230 nan 0.000 0.435 152 E N 2.873 122.624 120.200 -0.749 0.000 2.773 152 E HA -0.040 4.313 4.350 0.005 0.000 0.302 152 E C 1.475 177.049 176.600 -1.709 0.000 1.574 152 E CA -0.192 55.304 56.400 -1.506 0.000 1.775 152 E CB 0.146 29.189 29.700 -1.096 0.000 1.413 152 E HN 0.688 nan 8.360 nan 0.000 0.471 153 V N -1.692 117.401 119.914 -1.369 0.000 2.688 153 V HA -0.237 3.886 4.120 0.005 0.000 0.256 153 V C 1.832 177.677 176.094 -0.414 0.000 1.084 153 V CA 1.366 63.061 62.300 -1.009 0.000 1.103 153 V CB -1.022 30.557 31.823 -0.407 0.000 0.688 153 V HN 0.708 nan 8.190 nan 0.000 0.480 154 W N 1.224 122.381 121.300 -0.239 0.000 2.595 154 W HA 0.174 4.835 4.660 0.001 0.000 0.257 154 W C 1.795 178.280 176.519 -0.057 0.000 1.267 154 W CA 0.610 57.890 57.345 -0.108 0.000 1.300 154 W CB -0.660 28.750 29.460 -0.084 0.000 1.120 154 W HN 0.076 nan 8.180 nan 0.000 0.618 155 K N 1.154 121.294 120.400 -0.434 0.000 2.525 155 K HA 0.067 4.390 4.320 0.005 0.000 0.192 155 K C 0.658 177.237 176.600 -0.036 0.000 1.029 155 K CA 0.367 56.541 56.287 -0.189 0.000 1.029 155 K CB -0.031 32.306 32.500 -0.273 0.000 0.814 155 K HN 0.016 nan 8.250 nan 0.000 0.503 156 S N 0.567 116.261 115.700 -0.011 0.000 2.645 156 S HA 0.122 4.595 4.470 0.005 0.000 0.266 156 S C 0.922 175.551 174.600 0.048 0.000 1.258 156 S CA -0.618 57.613 58.200 0.052 0.000 0.990 156 S CB 1.201 64.459 63.200 0.097 0.000 0.967 156 S HN -0.021 nan 8.310 nan 0.000 0.556 157 K N 0.823 121.248 120.400 0.042 0.000 1.985 157 K HA 0.024 4.347 4.320 0.005 0.000 0.210 157 K C 0.794 177.419 176.600 0.042 0.000 1.047 157 K CA 1.287 57.596 56.287 0.037 0.000 0.932 157 K CB -0.126 32.389 32.500 0.025 0.000 0.716 157 K HN 0.455 nan 8.250 nan 0.000 0.439 158 Q N -0.451 119.372 119.800 0.039 0.000 2.372 158 Q HA 0.519 4.862 4.340 0.005 0.000 0.273 158 Q C -1.775 174.251 176.000 0.044 0.000 1.078 158 Q CA -0.660 55.167 55.803 0.039 0.000 0.806 158 Q CB 2.237 30.992 28.738 0.027 0.000 1.332 158 Q HN -0.091 nan 8.270 nan 0.000 0.435 159 V N 4.866 124.809 119.914 0.049 0.000 2.638 159 V HA 0.561 4.684 4.120 0.005 0.000 0.306 159 V C -0.646 175.473 176.094 0.042 0.000 1.052 159 V CA -0.582 61.749 62.300 0.051 0.000 0.885 159 V CB 1.880 33.746 31.823 0.072 0.000 0.999 159 V HN 0.787 nan 8.190 nan 0.000 0.424 160 I N 4.647 125.235 120.570 0.031 0.000 2.382 160 I HA 0.438 4.611 4.170 0.005 0.000 0.286 160 I C -0.605 175.519 176.117 0.011 0.000 1.002 160 I CA -0.821 60.488 61.300 0.015 0.000 1.135 160 I CB 2.033 40.036 38.000 0.004 0.000 1.288 160 I HN 0.271 nan 8.210 nan 0.000 0.448 161 V N 7.436 127.345 119.914 -0.009 0.000 2.364 161 V HA 0.342 4.465 4.120 0.005 0.000 0.272 161 V C 0.244 176.291 176.094 -0.078 0.000 1.036 161 V CA -0.298 61.983 62.300 -0.031 0.000 0.880 161 V CB 1.294 33.076 31.823 -0.068 0.000 0.991 161 V HN 0.663 nan 8.190 nan 0.000 0.460 162 M N 7.629 127.201 119.600 -0.047 0.000 2.080 162 M HA 0.485 4.968 4.480 0.005 0.000 0.350 162 M C -0.133 176.131 176.300 -0.061 0.000 1.143 162 M CA -0.145 55.123 55.300 -0.053 0.000 1.064 162 M CB 0.506 33.092 32.600 -0.024 0.000 1.429 162 M HN 0.762 nan 8.290 nan 0.000 0.418 163 K N 1.502 121.843 120.400 -0.099 0.000 2.428 163 K HA 0.569 4.892 4.320 0.005 0.000 0.279 163 K C -0.329 176.211 176.600 -0.101 0.000 1.041 163 K CA -1.053 55.179 56.287 -0.092 0.000 0.887 163 K CB 1.630 34.064 32.500 -0.111 0.000 1.535 163 K HN 0.365 nan 8.250 nan 0.000 0.417 164 R N 0.098 120.550 120.500 -0.079 0.000 2.210 164 R HA 0.087 4.430 4.340 0.005 0.000 0.203 164 R C 0.572 176.819 176.300 -0.088 0.000 1.010 164 R CA 1.090 57.149 56.100 -0.068 0.000 1.008 164 R CB 0.285 30.563 30.300 -0.038 0.000 0.923 164 R HN 0.759 nan 8.270 nan 0.000 0.469 165 S N -1.575 114.052 115.700 -0.122 0.000 2.790 165 S HA 0.237 4.709 4.470 0.005 0.000 0.292 165 S C -0.171 174.288 174.600 -0.235 0.000 1.197 165 S CA -0.833 57.284 58.200 -0.138 0.000 0.851 165 S CB 0.729 63.889 63.200 -0.067 0.000 1.217 165 S HN -0.073 nan 8.310 nan 0.000 0.526 166 L N 1.591 122.702 121.223 -0.186 0.000 2.611 166 L HA 0.400 4.743 4.340 0.005 0.000 0.229 166 L C 1.490 178.426 176.870 0.110 0.000 1.137 166 L CA 0.652 55.397 54.840 -0.157 0.000 0.901 166 L CB -0.966 41.047 42.059 -0.077 0.000 1.098 166 L HN 0.876 nan 8.230 nan 0.000 0.456 167 G N -0.463 108.370 108.800 0.055 0.000 2.684 167 G HA2 0.378 4.341 3.960 0.005 0.000 0.255 167 G HA3 0.378 4.341 3.960 0.005 0.000 0.255 167 G C 0.329 175.325 174.900 0.160 0.000 1.219 167 G CA 0.073 45.232 45.100 0.099 0.000 0.901 167 G HN 0.062 nan 8.290 nan 0.000 0.548 168 V N -0.874 119.107 119.914 0.112 0.000 3.697 168 V HA 0.840 4.963 4.120 0.005 0.000 0.285 168 V C 0.962 177.116 176.094 0.100 0.000 1.041 168 V CA 0.208 62.567 62.300 0.099 0.000 1.045 168 V CB 0.607 32.459 31.823 0.047 0.000 1.227 168 V HN 1.090 nan 8.190 nan 0.000 0.448 169 G N -2.080 106.771 108.800 0.085 0.000 3.209 169 G HA2 0.385 4.347 3.960 0.005 0.000 0.236 169 G HA3 0.385 4.347 3.960 0.005 0.000 0.236 169 G C -0.129 174.823 174.900 0.088 0.000 1.329 169 G CA -0.089 45.076 45.100 0.108 0.000 1.015 169 G HN 0.862 nan 8.290 nan 0.000 0.571 170 Y N 0.731 121.019 120.300 -0.020 0.000 2.102 170 Y HA -0.209 4.343 4.550 0.004 0.000 0.280 170 Y C 2.900 178.777 175.900 -0.039 0.000 1.178 170 Y CA 3.030 61.098 58.100 -0.053 0.000 1.146 170 Y CB -0.174 38.232 38.460 -0.089 0.000 0.968 170 Y HN 0.354 nan 8.280 nan 0.000 0.504 171 A N 0.124 123.022 122.820 0.129 0.000 2.216 171 A HA 0.255 4.578 4.320 0.005 0.000 0.214 171 A C 1.492 179.061 177.584 -0.025 0.000 1.160 171 A CA 0.938 53.005 52.037 0.050 0.000 0.725 171 A CB -1.501 17.538 19.000 0.065 0.000 0.784 171 A HN 1.166 nan 8.150 nan 0.000 0.472 172 A N -1.731 121.067 122.820 -0.037 0.000 2.739 172 A HA 0.009 4.332 4.320 0.005 0.000 0.296 172 A C 0.399 177.970 177.584 -0.021 0.000 1.488 172 A CA 0.872 52.886 52.037 -0.039 0.000 0.746 172 A CB -2.616 16.340 19.000 -0.074 0.000 1.047 172 A HN 1.874 nan 8.150 nan 0.000 0.477 173 V N -2.393 117.514 119.914 -0.012 0.000 2.709 173 V HA 0.778 4.901 4.120 0.005 0.000 0.308 173 V C 0.032 176.110 176.094 -0.027 0.000 1.062 173 V CA -0.706 61.581 62.300 -0.021 0.000 0.901 173 V CB 1.850 33.655 31.823 -0.029 0.000 1.003 173 V HN 0.572 nan 8.190 nan 0.000 0.425 174 D N 3.044 123.428 120.400 -0.026 0.000 2.443 174 D HA 0.034 4.677 4.640 0.005 0.000 0.234 174 D C -0.201 176.015 176.300 -0.140 0.000 1.172 174 D CA 0.722 54.703 54.000 -0.032 0.000 0.878 174 D CB 0.680 41.482 40.800 0.003 0.000 1.204 174 D HN 0.832 nan 8.370 nan 0.000 0.453 175 N N 2.990 121.503 118.700 -0.311 0.000 2.511 175 N HA 0.261 5.004 4.740 0.005 0.000 0.249 175 N C -2.194 172.937 175.510 -0.631 0.000 0.971 175 N CA -1.960 50.739 53.050 -0.586 0.000 0.938 175 N CB 1.742 39.620 38.487 -1.015 0.000 1.131 175 N HN 0.107 nan 8.380 nan 0.000 0.505 176 P HA -0.115 nan 4.420 nan 0.000 0.217 176 P C 1.504 178.655 177.300 -0.248 0.000 1.148 176 P CA 1.020 64.000 63.100 -0.199 0.000 0.828 176 P CB 0.038 31.606 31.700 -0.219 0.000 0.783 177 I N -4.759 115.584 120.570 -0.378 0.000 2.657 177 I HA -0.200 3.973 4.170 0.005 0.000 0.261 177 I C 1.621 177.692 176.117 -0.076 0.000 1.212 177 I CA 1.466 62.645 61.300 -0.203 0.000 1.453 177 I CB -1.042 36.901 38.000 -0.095 0.000 1.092 177 I HN -0.118 nan 8.210 nan 0.000 0.452 178 F N 0.224 119.979 119.950 -0.325 0.000 2.502 178 F HA -0.062 4.467 4.527 0.002 0.000 0.298 178 F C 1.229 176.667 175.800 -0.604 0.000 1.111 178 F CA 0.405 58.088 58.000 -0.528 0.000 1.445 178 F CB -0.165 38.330 39.000 -0.843 0.000 1.081 178 F HN 0.107 nan 8.300 nan 0.000 0.558 179 Y N -0.066 120.336 120.300 0.170 0.000 2.555 179 Y HA 0.213 4.766 4.550 0.005 0.000 0.259 179 Y C 0.391 176.329 175.900 0.064 0.000 1.179 179 Y CA -0.641 57.533 58.100 0.123 0.000 1.230 179 Y CB -0.049 38.459 38.460 0.082 0.000 1.146 179 Y HN -0.246 nan 8.280 nan 0.000 0.526 180 K N 2.534 123.000 120.400 0.110 0.000 2.218 180 K HA 0.103 4.426 4.320 0.005 0.000 0.276 180 K C -1.647 175.004 176.600 0.086 0.000 1.022 180 K CA -1.640 54.695 56.287 0.079 0.000 0.946 180 K CB 0.670 33.200 32.500 0.049 0.000 1.000 180 K HN -0.077 nan 8.250 nan 0.000 0.468 181 P HA -0.207 nan 4.420 nan 0.000 0.218 181 P C 0.197 177.533 177.300 0.061 0.000 1.146 181 P CA 1.502 64.640 63.100 0.063 0.000 0.813 181 P CB 0.095 31.827 31.700 0.053 0.000 0.778 182 N N -1.054 117.688 118.700 0.070 0.000 2.295 182 N HA 0.034 4.777 4.740 0.005 0.000 0.221 182 N C -0.502 175.050 175.510 0.070 0.000 1.129 182 N CA 0.016 53.105 53.050 0.066 0.000 0.836 182 N CB -0.432 38.098 38.487 0.072 0.000 1.040 182 N HN -0.098 nan 8.380 nan 0.000 0.494 183 T N 0.647 115.245 114.554 0.073 0.000 2.797 183 T HA 0.689 5.042 4.350 0.005 0.000 0.279 183 T C -0.674 174.060 174.700 0.057 0.000 0.991 183 T CA -0.557 61.587 62.100 0.073 0.000 0.979 183 T CB 1.667 70.590 68.868 0.093 0.000 0.943 183 T HN 0.350 nan 8.240 nan 0.000 0.444 184 A N 4.392 127.236 122.820 0.040 0.000 2.342 184 A HA 0.777 5.100 4.320 0.005 0.000 0.323 184 A C -0.272 177.310 177.584 -0.003 0.000 1.125 184 A CA -0.854 51.198 52.037 0.025 0.000 0.785 184 A CB 0.801 19.812 19.000 0.019 0.000 1.221 184 A HN 0.691 nan 8.150 nan 0.000 0.463 185 M N 3.294 122.885 119.600 -0.015 0.000 2.080 185 M HA 0.289 4.772 4.480 0.005 0.000 0.350 185 M C -0.738 175.529 176.300 -0.054 0.000 1.173 185 M CA 0.015 55.268 55.300 -0.079 0.000 1.052 185 M CB 0.624 33.154 32.600 -0.117 0.000 1.577 185 M HN 0.620 nan 8.290 nan 0.000 0.455 186 L N 5.807 126.991 121.223 -0.064 0.000 2.360 186 L HA 0.422 4.765 4.340 0.005 0.000 0.265 186 L C -0.738 176.094 176.870 -0.063 0.000 1.066 186 L CA -0.419 54.395 54.840 -0.044 0.000 0.929 186 L CB 0.374 42.415 42.059 -0.031 0.000 1.306 186 L HN 0.647 nan 8.230 nan 0.000 0.434 187 L N 3.773 124.958 121.223 -0.064 0.000 2.397 187 L HA 0.664 5.007 4.340 0.005 0.000 0.271 187 L C 0.704 177.545 176.870 -0.049 0.000 1.148 187 L CA -0.069 54.727 54.840 -0.074 0.000 0.825 187 L CB 1.013 43.027 42.059 -0.075 0.000 1.117 187 L HN 0.688 nan 8.230 nan 0.000 0.456 188 G N 1.881 110.651 108.800 -0.050 0.000 2.347 188 G HA2 -0.023 3.940 3.960 0.005 0.000 0.321 188 G HA3 -0.023 3.940 3.960 0.005 0.000 0.321 188 G C -1.656 173.224 174.900 -0.033 0.000 1.412 188 G CA -0.971 44.109 45.100 -0.035 0.000 0.990 188 G HN 0.662 nan 8.290 nan 0.000 0.637 189 D N 0.068 120.452 120.400 -0.025 0.000 2.488 189 D HA 0.469 5.112 4.640 0.005 0.000 0.238 189 D C 1.609 177.894 176.300 -0.024 0.000 1.138 189 D CA 1.027 55.012 54.000 -0.025 0.000 0.873 189 D CB 1.226 42.014 40.800 -0.019 0.000 1.183 189 D HN 0.941 nan 8.370 nan 0.000 0.458 190 A N 4.322 127.125 122.820 -0.029 0.000 1.940 190 A HA -0.210 4.113 4.320 0.005 0.000 0.219 190 A C 2.001 179.578 177.584 -0.011 0.000 1.176 190 A CA 1.630 53.653 52.037 -0.023 0.000 0.631 190 A CB -0.497 18.485 19.000 -0.031 0.000 0.814 190 A HN 0.729 nan 8.150 nan 0.000 0.446 191 K N -0.242 120.152 120.400 -0.009 0.000 2.031 191 K HA -0.100 4.223 4.320 0.005 0.000 0.205 191 K C 2.038 178.642 176.600 0.006 0.000 1.049 191 K CA 1.376 57.666 56.287 0.006 0.000 0.939 191 K CB -0.189 32.317 32.500 0.010 0.000 0.717 191 K HN 0.396 nan 8.250 nan 0.000 0.438 192 K N -0.107 120.293 120.400 -0.000 0.000 2.044 192 K HA -0.134 4.189 4.320 0.005 0.000 0.210 192 K C 2.116 178.715 176.600 -0.000 0.000 1.049 192 K CA 2.090 58.377 56.287 -0.000 0.000 0.927 192 K CB -0.183 32.315 32.500 -0.005 0.000 0.713 192 K HN 0.218 nan 8.250 nan 0.000 0.443 193 T N 0.645 115.196 114.554 -0.004 0.000 2.701 193 T HA -0.151 4.202 4.350 0.005 0.000 0.263 193 T C 2.089 176.790 174.700 0.001 0.000 1.040 193 T CA 1.219 63.316 62.100 -0.005 0.000 1.147 193 T CB -0.353 68.509 68.868 -0.011 0.000 0.865 193 T HN 0.305 nan 8.240 nan 0.000 0.426 194 C N 1.620 120.923 119.300 0.006 0.000 2.419 194 C HA -0.053 4.410 4.460 0.005 0.000 0.281 194 C C 2.515 177.516 174.990 0.019 0.000 1.336 194 C CA 0.281 59.307 59.018 0.014 0.000 1.770 194 C CB -1.039 26.713 27.740 0.020 0.000 1.929 194 C HN 0.532 nan 8.230 nan 0.000 0.509 195 D N 0.811 121.221 120.400 0.018 0.000 2.149 195 D HA -0.017 4.626 4.640 0.005 0.000 0.201 195 D C 2.294 178.602 176.300 0.013 0.000 0.972 195 D CA 1.466 55.478 54.000 0.019 0.000 0.835 195 D CB -0.413 40.397 40.800 0.017 0.000 0.966 195 D HN 0.462 nan 8.370 nan 0.000 0.476 196 A N 0.839 123.664 122.820 0.008 0.000 1.845 196 A HA -0.131 4.192 4.320 0.005 0.000 0.215 196 A C 2.374 179.961 177.584 0.005 0.000 1.195 196 A CA 0.969 53.008 52.037 0.005 0.000 0.616 196 A CB -0.913 18.088 19.000 0.002 0.000 0.832 196 A HN 0.190 nan 8.150 nan 0.000 0.443 197 L N -0.513 120.713 121.223 0.005 0.000 1.990 197 L HA -0.298 4.045 4.340 0.005 0.000 0.213 197 L C 2.996 179.870 176.870 0.007 0.000 1.072 197 L CA 2.086 56.928 54.840 0.004 0.000 0.755 197 L CB -0.689 41.372 42.059 0.002 0.000 0.889 197 L HN 0.647 nan 8.230 nan 0.000 0.432 198 Q N 0.198 120.005 119.800 0.012 0.000 2.152 198 Q HA -0.257 4.086 4.340 0.005 0.000 0.206 198 Q C 2.106 178.114 176.000 0.013 0.000 0.985 198 Q CA 2.026 57.838 55.803 0.016 0.000 0.863 198 Q CB 0.001 28.754 28.738 0.025 0.000 0.904 198 Q HN 0.543 nan 8.270 nan 0.000 0.422 199 A N 1.233 124.059 122.820 0.011 0.000 1.854 199 A HA -0.122 4.201 4.320 0.005 0.000 0.214 199 A C 2.004 179.591 177.584 0.006 0.000 1.192 199 A CA 1.385 53.427 52.037 0.008 0.000 0.611 199 A CB -0.294 18.710 19.000 0.007 0.000 0.832 199 A HN 0.343 nan 8.150 nan 0.000 0.442 200 K N -0.210 120.193 120.400 0.004 0.000 2.283 200 K HA -0.007 4.316 4.320 0.005 0.000 0.202 200 K C 1.620 178.222 176.600 0.002 0.000 1.048 200 K CA 1.100 57.389 56.287 0.003 0.000 0.948 200 K CB -0.171 32.330 32.500 0.001 0.000 0.742 200 K HN 0.312 nan 8.250 nan 0.000 0.458 201 V N 0.898 120.814 119.914 0.003 0.000 2.719 201 V HA -0.135 3.988 4.120 0.005 0.000 0.252 201 V C 2.199 178.295 176.094 0.003 0.000 1.065 201 V CA 1.206 63.508 62.300 0.002 0.000 1.086 201 V CB -0.334 31.491 31.823 0.002 0.000 0.700 201 V HN 0.181 nan 8.190 nan 0.000 0.467 202 R N 1.594 122.097 120.500 0.005 0.000 2.081 202 R HA -0.103 4.240 4.340 0.005 0.000 0.235 202 R C 1.420 177.722 176.300 0.004 0.000 1.131 202 R CA 1.239 57.343 56.100 0.006 0.000 0.960 202 R CB -0.390 29.914 30.300 0.007 0.000 0.856 202 R HN 0.569 nan 8.270 nan 0.000 0.436 203 E N 0.705 120.907 120.200 0.003 0.000 2.860 203 E HA 0.109 4.462 4.350 0.005 0.000 0.318 203 E C -0.714 175.886 176.600 0.001 0.000 1.481 203 E CA -0.085 56.316 56.400 0.002 0.000 1.613 203 E CB 0.102 29.803 29.700 0.002 0.000 1.279 203 E HN 0.174 nan 8.360 nan 0.000 0.489 204 S N 0.000 115.701 115.700 0.001 0.000 2.498 204 S HA 0.000 4.473 4.470 0.005 0.000 0.327 204 S CA 0.000 58.200 58.200 0.001 0.000 1.107 204 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517