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 1n33_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.490 113.064 114.554 -0.001 0.000 2.802 6 T HA 0.235 4.585 4.350 0.000 0.000 0.305 6 T C 1.333 176.033 174.700 -0.001 0.000 1.053 6 T CA -0.565 61.534 62.100 -0.001 0.000 1.058 6 T CB 0.369 69.237 68.868 -0.001 0.000 0.988 6 T HN 0.256 nan 8.240 nan 0.000 0.539 7 I N 1.488 122.057 120.570 -0.001 0.000 2.163 7 I HA -0.120 4.050 4.170 0.000 0.000 0.240 7 I C 2.645 178.762 176.117 -0.001 0.000 1.081 7 I CA 1.630 62.929 61.300 -0.001 0.000 1.353 7 I CB -1.828 36.171 38.000 -0.001 0.000 1.054 7 I HN 0.809 nan 8.210 nan 0.000 0.407 8 N N 0.948 119.648 118.700 -0.001 0.000 2.069 8 N HA -0.276 4.464 4.740 0.000 0.000 0.196 8 N C 1.873 177.383 175.510 -0.001 0.000 1.024 8 N CA 1.919 54.969 53.050 -0.001 0.000 0.869 8 N CB -0.041 38.446 38.487 -0.001 0.000 1.035 8 N HN 0.394 nan 8.380 nan 0.000 0.434 9 Q N -0.384 119.416 119.800 -0.001 0.000 2.046 9 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 9 Q C 2.244 178.243 176.000 -0.001 0.000 0.975 9 Q CA 1.075 56.877 55.803 -0.001 0.000 0.836 9 Q CB -0.169 28.568 28.738 -0.001 0.000 0.896 9 Q HN 0.451 nan 8.270 nan 0.000 0.428 10 L N 0.273 121.496 121.223 -0.001 0.000 2.127 10 L HA -0.207 4.133 4.340 0.000 0.000 0.211 10 L C 2.241 179.111 176.870 -0.001 0.000 1.089 10 L CA 0.796 55.635 54.840 -0.001 0.000 0.757 10 L CB -0.263 41.795 42.059 -0.001 0.000 0.899 10 L HN 0.123 nan 8.230 nan 0.000 0.434 11 V N -0.888 119.025 119.914 -0.001 0.000 2.548 11 V HA -0.200 3.920 4.120 0.000 0.000 0.249 11 V C 2.456 178.550 176.094 -0.001 0.000 1.055 11 V CA 1.452 63.751 62.300 -0.001 0.000 1.065 11 V CB -0.642 31.181 31.823 -0.001 0.000 0.681 11 V HN 0.409 nan 8.190 nan 0.000 0.462 12 R N 0.297 120.797 120.500 -0.001 0.000 2.062 12 R HA 0.014 4.354 4.340 0.000 0.000 0.226 12 R C 2.161 178.461 176.300 -0.000 0.000 1.125 12 R CA 1.079 57.178 56.100 -0.000 0.000 0.966 12 R CB -0.097 30.203 30.300 -0.000 0.000 0.861 12 R HN 0.459 nan 8.270 nan 0.000 0.433 13 K N -0.743 119.656 120.400 -0.000 0.000 2.399 13 K HA 0.179 4.499 4.320 0.000 0.000 0.196 13 K C 0.760 177.359 176.600 -0.001 0.000 1.117 13 K CA 0.457 56.743 56.287 -0.000 0.000 0.965 13 K CB 1.109 33.609 32.500 -0.000 0.000 0.983 13 K HN 0.254 nan 8.250 nan 0.000 0.531 14 G N 2.273 111.073 108.800 -0.001 0.000 2.697 14 G HA2 -0.255 3.705 3.960 0.000 0.000 0.240 14 G HA3 -0.255 3.705 3.960 0.000 0.000 0.240 14 G C -0.936 173.964 174.900 -0.001 0.000 1.346 14 G CA -0.584 44.515 45.100 -0.001 0.000 0.887 14 G HN 0.108 nan 8.290 nan 0.000 0.569 15 R N 0.764 121.264 120.500 -0.001 0.000 2.338 15 R HA 0.381 4.721 4.340 0.000 0.000 0.317 15 R C 0.439 176.738 176.300 -0.002 0.000 0.968 15 R CA -0.670 55.429 56.100 -0.002 0.000 0.849 15 R CB 1.353 31.652 30.300 -0.002 0.000 1.128 15 R HN 0.817 nan 8.270 nan 0.000 0.448 16 E N 3.514 123.713 120.200 -0.001 0.000 2.376 16 E HA -0.005 4.345 4.350 0.000 0.000 0.266 16 E C -0.088 176.511 176.600 -0.002 0.000 1.009 16 E CA 0.009 56.408 56.400 -0.001 0.000 0.902 16 E CB 0.746 30.446 29.700 -0.001 0.000 0.972 16 E HN 0.222 nan 8.360 nan 0.000 0.439 17 K N 2.184 122.583 120.400 -0.002 0.000 3.018 17 K HA 0.272 4.592 4.320 0.000 0.000 0.341 17 K C -0.451 176.148 176.600 -0.003 0.000 1.018 17 K CA -0.303 55.982 56.287 -0.003 0.000 1.146 17 K CB 0.390 32.889 32.500 -0.003 0.000 1.160 17 K HN 0.380 nan 8.250 nan 0.000 0.471 18 V N 1.876 121.788 119.914 -0.003 0.000 2.614 18 V HA 0.187 4.307 4.120 0.000 0.000 0.281 18 V C -0.724 175.367 176.094 -0.004 0.000 1.031 18 V CA -0.642 61.656 62.300 -0.004 0.000 0.899 18 V CB 1.354 33.174 31.823 -0.005 0.000 1.037 18 V HN 0.522 nan 8.190 nan 0.000 0.456 19 R N 3.270 123.769 120.500 -0.002 0.000 2.345 19 R HA 0.271 4.611 4.340 0.000 0.000 0.331 19 R C -0.121 176.177 176.300 -0.003 0.000 1.067 19 R CA -0.235 55.863 56.100 -0.002 0.000 0.962 19 R CB 0.624 30.924 30.300 0.000 0.000 0.987 19 R HN 0.567 nan 8.270 nan 0.000 0.451 20 K N 3.229 123.626 120.400 -0.006 0.000 2.349 20 K HA 0.066 4.386 4.320 0.000 0.000 0.289 20 K C -0.063 176.533 176.600 -0.008 0.000 1.064 20 K CA -0.245 56.037 56.287 -0.009 0.000 0.947 20 K CB 0.608 33.100 32.500 -0.013 0.000 1.007 20 K HN -0.018 nan 8.250 nan 0.000 0.478 21 K N 1.701 122.098 120.400 -0.005 0.000 2.298 21 K HA 0.065 4.385 4.320 0.000 0.000 0.280 21 K C 0.362 176.957 176.600 -0.009 0.000 1.032 21 K CA 0.092 56.378 56.287 -0.002 0.000 0.958 21 K CB 1.150 33.653 32.500 0.004 0.000 0.978 21 K HN 0.522 nan 8.250 nan 0.000 0.472 22 S N 2.175 117.870 115.700 -0.008 0.000 2.612 22 S HA 0.086 4.556 4.470 0.000 0.000 0.253 22 S C 0.261 174.847 174.600 -0.023 0.000 1.346 22 S CA 0.357 58.545 58.200 -0.020 0.000 0.976 22 S CB 0.330 63.521 63.200 -0.016 0.000 0.949 22 S HN 0.590 nan 8.310 nan 0.000 0.584 23 K N -0.073 120.299 120.400 -0.048 0.000 2.582 23 K HA 0.289 4.609 4.320 0.000 0.000 0.204 23 K C -1.369 175.156 176.600 -0.124 0.000 1.221 23 K CA 0.027 56.276 56.287 -0.063 0.000 1.048 23 K CB 1.300 33.756 32.500 -0.073 0.000 1.011 23 K HN 0.350 nan 8.250 nan 0.000 0.597 24 V N 2.211 122.054 119.914 -0.118 0.000 2.670 24 V HA 0.176 4.296 4.120 0.000 0.000 0.258 24 V C -2.818 173.260 176.094 -0.026 0.000 0.906 24 V CA -1.037 61.141 62.300 -0.204 0.000 0.887 24 V CB 1.184 32.843 31.823 -0.273 0.000 1.059 24 V HN -0.027 nan 8.190 nan 0.000 0.484 25 P HA 0.267 nan 4.420 nan 0.000 0.230 25 P C 0.954 178.182 177.300 -0.119 0.000 1.791 25 P CA 0.170 63.266 63.100 -0.006 0.000 1.020 25 P CB 0.577 32.292 31.700 0.025 0.000 1.977 26 A N 1.896 124.725 122.820 0.014 0.000 2.238 26 A HA 0.147 4.467 4.320 0.000 0.000 0.208 26 A C 0.775 178.279 177.584 -0.133 0.000 1.177 26 A CA 0.066 52.110 52.037 0.012 0.000 0.804 26 A CB -0.932 18.142 19.000 0.124 0.000 0.823 26 A HN 0.420 nan 8.150 nan 0.000 0.482 27 L N -2.885 118.236 121.223 -0.169 0.000 0.608 27 L HA -0.313 4.027 4.340 0.000 0.000 0.356 27 L C 0.866 177.705 176.870 -0.053 0.000 1.037 27 L CA 1.588 56.357 54.840 -0.119 0.000 1.223 27 L CB -0.466 41.504 42.059 -0.149 0.000 0.050 27 L HN 0.545 nan 8.230 nan 0.000 0.097 28 K N 0.725 121.111 120.400 -0.023 0.000 3.377 28 K HA -0.233 4.087 4.320 0.000 0.000 0.314 28 K C 1.209 177.796 176.600 -0.023 0.000 1.246 28 K CA 2.446 58.727 56.287 -0.011 0.000 0.961 28 K CB -1.793 30.706 32.500 -0.001 0.000 1.233 28 K HN 2.224 nan 8.250 nan 0.000 0.428 29 G N -1.434 107.345 108.800 -0.035 0.000 2.343 29 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 29 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 29 G C 0.606 175.466 174.900 -0.065 0.000 0.989 29 G CA 1.114 46.185 45.100 -0.047 0.000 0.627 29 G HN 1.263 nan 8.290 nan 0.000 0.549 30 A N 0.992 123.780 122.820 -0.053 0.000 2.645 30 A HA 0.362 4.682 4.320 0.000 0.000 0.233 30 A C 0.180 177.674 177.584 -0.149 0.000 1.100 30 A CA 1.042 53.036 52.037 -0.070 0.000 0.793 30 A CB 0.016 19.003 19.000 -0.021 0.000 1.028 30 A HN 0.296 nan 8.150 nan 0.000 0.516 31 P HA 0.058 nan 4.420 nan 0.000 0.216 31 P C -0.254 176.556 177.300 -0.816 0.000 1.153 31 P CA 1.192 63.912 63.100 -0.633 0.000 0.844 31 P CB 0.040 31.250 31.700 -0.817 0.000 0.787 32 F N -2.524 117.439 119.950 0.021 0.000 2.613 32 F HA 0.639 5.166 4.527 0.000 0.000 0.314 32 F C 0.221 176.053 175.800 0.054 0.000 1.075 32 F CA -1.145 56.881 58.000 0.043 0.000 0.945 32 F CB 1.427 40.449 39.000 0.037 0.000 1.310 32 F HN -0.493 nan 8.300 nan 0.000 0.467 33 R N 1.176 121.843 120.500 0.278 0.000 2.575 33 R HA 0.487 4.827 4.340 0.000 0.000 0.293 33 R C -1.114 175.289 176.300 0.172 0.000 0.983 33 R CA -0.727 55.475 56.100 0.171 0.000 0.887 33 R CB 1.710 32.071 30.300 0.101 0.000 1.184 33 R HN 0.762 nan 8.270 nan 0.000 0.445 34 R N 2.089 122.682 120.500 0.154 0.000 2.410 34 R HA 0.631 4.971 4.340 0.000 0.000 0.288 34 R C -0.664 175.677 176.300 0.070 0.000 1.051 34 R CA -0.016 56.173 56.100 0.149 0.000 1.021 34 R CB 1.021 31.406 30.300 0.141 0.000 1.032 34 R HN 0.821 nan 8.270 nan 0.000 0.481 35 G N 1.479 110.308 108.800 0.048 0.000 2.788 35 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 35 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 35 G C -1.182 173.710 174.900 -0.013 0.000 1.392 35 G CA -0.291 44.817 45.100 0.014 0.000 0.810 35 G HN 0.620 nan 8.290 nan 0.000 0.508 36 V N -3.631 116.275 119.914 -0.014 0.000 3.158 36 V HA 0.832 4.952 4.120 0.000 0.000 0.311 36 V C -0.069 176.011 176.094 -0.023 0.000 1.181 36 V CA -1.052 61.237 62.300 -0.019 0.000 1.054 36 V CB 1.119 32.936 31.823 -0.010 0.000 1.085 36 V HN 0.984 nan 8.190 nan 0.000 0.446 37 C N 0.017 119.295 119.300 -0.037 0.000 2.451 37 C HA 0.943 5.403 4.460 0.000 0.000 0.391 37 C C 1.130 176.060 174.990 -0.100 0.000 1.286 37 C CA 0.528 59.506 59.018 -0.066 0.000 1.935 37 C CB 1.523 29.216 27.740 -0.077 0.000 2.188 37 C HN 1.167 nan 8.230 nan 0.000 0.523 38 T N -0.767 113.724 114.554 -0.105 0.000 2.812 38 T HA 0.198 4.548 4.350 0.000 0.000 0.137 38 T C 0.222 174.855 174.700 -0.110 0.000 0.815 38 T CA -0.050 61.981 62.100 -0.114 0.000 0.763 38 T CB -0.549 68.278 68.868 -0.069 0.000 2.198 38 T HN 0.442 nan 8.240 nan 0.000 0.333 39 V N 1.578 121.447 119.914 -0.075 0.000 3.611 39 V HA 0.375 4.495 4.120 0.000 0.000 0.296 39 V C 0.551 176.605 176.094 -0.067 0.000 1.091 39 V CA -0.018 62.245 62.300 -0.062 0.000 1.103 39 V CB 1.077 32.874 31.823 -0.043 0.000 1.157 39 V HN 0.485 nan 8.190 nan 0.000 0.471 40 V N 0.407 120.288 119.914 -0.054 0.000 3.823 40 V HA 0.165 4.285 4.120 0.000 0.000 0.511 40 V C 0.640 176.713 176.094 -0.036 0.000 1.722 40 V CA -0.259 62.005 62.300 -0.059 0.000 2.032 40 V CB 0.153 31.954 31.823 -0.038 0.000 1.128 40 V HN 0.850 nan 8.190 nan 0.000 0.581 41 R N 0.387 120.868 120.500 -0.032 0.000 2.973 41 R HA 0.095 4.435 4.340 0.000 0.000 0.277 41 R C 0.055 176.345 176.300 -0.017 0.000 1.000 41 R CA 1.021 57.110 56.100 -0.018 0.000 1.175 41 R CB 0.433 30.725 30.300 -0.015 0.000 1.113 41 R HN 0.344 nan 8.270 nan 0.000 0.495 42 T N 0.502 115.054 114.554 -0.005 0.000 2.950 42 T HA 0.549 4.899 4.350 0.000 0.000 0.288 42 T C -1.131 173.575 174.700 0.009 0.000 1.035 42 T CA -0.664 61.437 62.100 0.000 0.000 1.028 42 T CB 1.821 70.693 68.868 0.007 0.000 1.109 42 T HN 0.321 nan 8.240 nan 0.000 0.514 43 V N 1.748 121.675 119.914 0.022 0.000 2.888 43 V HA 0.517 4.637 4.120 0.000 0.000 0.309 43 V C 0.148 176.266 176.094 0.040 0.000 1.114 43 V CA -1.178 61.142 62.300 0.034 0.000 0.940 43 V CB 2.222 34.076 31.823 0.051 0.000 1.021 43 V HN 1.100 nan 8.190 nan 0.000 0.426 44 T N 2.492 117.066 114.554 0.033 0.000 2.832 44 T HA 0.566 4.916 4.350 0.000 0.000 0.296 44 T C -2.282 172.439 174.700 0.035 0.000 0.968 44 T CA -1.412 60.706 62.100 0.031 0.000 1.107 44 T CB 1.238 70.120 68.868 0.023 0.000 0.916 44 T HN 0.416 nan 8.240 nan 0.000 0.517 45 P HA 0.278 nan 4.420 nan 0.000 0.274 45 P C 0.062 177.377 177.300 0.024 0.000 1.260 45 P CA -0.716 62.404 63.100 0.033 0.000 0.793 45 P CB 0.623 32.343 31.700 0.033 0.000 1.048 46 K N -0.128 120.284 120.400 0.020 0.000 2.066 46 K HA 0.404 4.724 4.320 0.000 0.000 0.261 46 K C 0.503 177.111 176.600 0.013 0.000 0.992 46 K CA -0.751 55.546 56.287 0.016 0.000 1.309 46 K CB -0.049 32.460 32.500 0.014 0.000 2.459 46 K HN 0.028 nan 8.250 nan 0.000 0.942 47 K N -0.291 120.115 120.400 0.010 0.000 2.363 47 K HA -0.223 4.097 4.320 0.000 0.000 0.105 47 K C -1.747 174.859 176.600 0.009 0.000 1.284 47 K CA 1.777 58.069 56.287 0.008 0.000 0.668 47 K CB -1.574 30.930 32.500 0.007 0.000 0.473 47 K HN 0.552 nan 8.250 nan 0.000 1.047 48 P HA 0.284 nan 4.420 nan 0.000 0.211 48 P C -1.241 176.066 177.300 0.011 0.000 1.856 48 P CA 0.141 63.246 63.100 0.009 0.000 0.962 48 P CB 0.046 31.750 31.700 0.008 0.000 1.785 49 N N -0.427 118.281 118.700 0.013 0.000 2.265 49 N HA 0.549 5.289 4.740 0.000 0.000 0.300 49 N C -1.164 174.358 175.510 0.019 0.000 1.148 49 N CA -0.634 52.426 53.050 0.017 0.000 0.772 49 N CB 1.635 40.133 38.487 0.019 0.000 1.434 49 N HN -0.132 nan 8.380 nan 0.000 0.481 50 S N 0.738 116.451 115.700 0.021 0.000 2.571 50 S HA 0.885 5.355 4.470 0.000 0.000 0.284 50 S C -1.241 173.374 174.600 0.025 0.000 1.128 50 S CA -0.098 58.115 58.200 0.021 0.000 0.970 50 S CB 1.288 64.498 63.200 0.017 0.000 1.039 50 S HN 0.853 nan 8.310 nan 0.000 0.485 51 A N 3.292 126.129 122.820 0.028 0.000 3.004 51 A HA 0.554 4.874 4.320 0.000 0.000 0.276 51 A C -2.447 175.158 177.584 0.033 0.000 1.011 51 A CA -0.704 51.352 52.037 0.031 0.000 0.550 51 A CB 0.036 19.060 19.000 0.041 0.000 1.607 51 A HN 1.005 nan 8.150 nan 0.000 0.762 52 L N 0.089 121.335 121.223 0.038 0.000 2.555 52 L HA 0.582 4.922 4.340 0.000 0.000 0.264 52 L C -0.413 176.482 176.870 0.041 0.000 0.972 52 L CA -0.351 54.509 54.840 0.034 0.000 0.876 52 L CB 1.869 43.940 42.059 0.021 0.000 1.216 52 L HN 0.666 nan 8.230 nan 0.000 0.415 53 R N 1.375 121.909 120.500 0.055 0.000 2.532 53 R HA 0.467 4.807 4.340 0.000 0.000 0.295 53 R C -0.576 175.686 176.300 -0.063 0.000 0.968 53 R CA -1.037 55.091 56.100 0.047 0.000 0.916 53 R CB 1.626 32.065 30.300 0.231 0.000 1.124 53 R HN 0.219 nan 8.270 nan 0.000 0.463 54 K N 1.775 122.057 120.400 -0.198 0.000 2.307 54 K HA 0.124 4.444 4.320 0.000 0.000 0.285 54 K C -0.557 175.812 176.600 -0.385 0.000 1.073 54 K CA 0.141 56.278 56.287 -0.249 0.000 0.996 54 K CB 0.365 32.729 32.500 -0.227 0.000 0.994 54 K HN 0.229 nan 8.250 nan 0.000 0.452 55 V N 1.286 121.080 119.914 -0.200 0.000 3.193 55 V HA 0.870 4.990 4.120 0.000 0.000 0.320 55 V C -0.466 175.550 176.094 -0.131 0.000 1.112 55 V CA -0.886 61.330 62.300 -0.140 0.000 1.026 55 V CB 1.943 33.750 31.823 -0.026 0.000 1.128 55 V HN 0.747 nan 8.190 nan 0.000 0.452 56 A N 1.421 124.190 122.820 -0.085 0.000 2.566 56 A HA 0.637 4.957 4.320 0.000 0.000 0.297 56 A C -1.049 176.507 177.584 -0.047 0.000 1.059 56 A CA -0.732 51.256 52.037 -0.081 0.000 0.691 56 A CB 1.458 20.393 19.000 -0.108 0.000 1.282 56 A HN 0.644 nan 8.150 nan 0.000 0.401 57 K N 0.721 121.092 120.400 -0.048 0.000 2.143 57 K HA 0.680 5.000 4.320 0.000 0.000 0.272 57 K C -1.121 175.453 176.600 -0.043 0.000 1.001 57 K CA -0.454 55.810 56.287 -0.039 0.000 0.915 57 K CB 1.768 34.245 32.500 -0.037 0.000 1.047 57 K HN 0.459 nan 8.250 nan 0.000 0.458 58 V N 2.905 122.795 119.914 -0.040 0.000 2.668 58 V HA 0.279 4.399 4.120 0.000 0.000 0.304 58 V C -0.742 175.340 176.094 -0.021 0.000 1.071 58 V CA -0.962 61.317 62.300 -0.034 0.000 0.894 58 V CB 1.788 33.590 31.823 -0.035 0.000 1.008 58 V HN 0.637 nan 8.190 nan 0.000 0.425 59 R N 3.790 124.284 120.500 -0.011 0.000 2.205 59 R HA 0.507 4.847 4.340 0.000 0.000 0.342 59 R C -0.435 175.875 176.300 0.017 0.000 1.058 59 R CA -0.252 55.852 56.100 0.006 0.000 0.904 59 R CB 0.205 30.506 30.300 0.001 0.000 1.089 59 R HN 0.520 nan 8.270 nan 0.000 0.471 60 L N 1.816 123.064 121.223 0.043 0.000 2.490 60 L HA 0.233 4.573 4.340 0.000 0.000 0.245 60 L C 1.742 178.644 176.870 0.054 0.000 1.185 60 L CA 0.442 55.310 54.840 0.047 0.000 0.813 60 L CB 1.024 43.114 42.059 0.053 0.000 1.233 60 L HN 0.831 nan 8.230 nan 0.000 0.489 61 T N -3.974 110.609 114.554 0.049 0.000 3.043 61 T HA -0.063 4.287 4.350 0.000 0.000 0.263 61 T C 1.185 175.924 174.700 0.065 0.000 1.094 61 T CA 0.764 62.892 62.100 0.047 0.000 1.127 61 T CB -0.248 68.647 68.868 0.045 0.000 0.905 61 T HN 0.543 nan 8.240 nan 0.000 0.490 62 S N 0.972 116.721 115.700 0.082 0.000 2.763 62 S HA 0.444 4.914 4.470 0.000 0.000 0.237 62 S C 1.582 176.325 174.600 0.239 0.000 0.966 62 S CA -0.076 58.195 58.200 0.119 0.000 1.017 62 S CB -1.109 62.114 63.200 0.040 0.000 0.780 62 S HN 1.067 nan 8.310 nan 0.000 0.476 63 G N 0.400 109.293 108.800 0.156 0.000 2.341 63 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 63 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 63 G C -0.272 174.709 174.900 0.135 0.000 1.021 63 G CA 0.449 45.619 45.100 0.116 0.000 0.905 63 G HN 0.604 nan 8.290 nan 0.000 0.508 64 Y N -1.075 119.212 120.300 -0.022 0.000 2.567 64 Y HA 0.585 5.135 4.550 0.000 0.000 0.333 64 Y C 0.620 176.488 175.900 -0.053 0.000 1.106 64 Y CA -1.236 56.841 58.100 -0.038 0.000 1.157 64 Y CB 1.816 40.244 38.460 -0.053 0.000 1.277 64 Y HN 0.118 nan 8.280 nan 0.000 0.490 65 E N 0.614 120.857 120.200 0.073 0.000 3.646 65 E HA 0.240 4.590 4.350 0.000 0.000 0.211 65 E C -0.886 175.714 176.600 0.001 0.000 1.034 65 E CA -0.300 56.107 56.400 0.012 0.000 1.341 65 E CB 0.217 29.902 29.700 -0.026 0.000 1.202 65 E HN 0.371 nan 8.360 nan 0.000 0.447 66 V N -1.631 118.275 119.914 -0.014 0.000 3.003 66 V HA 0.504 4.624 4.120 0.000 0.000 0.305 66 V C 0.510 176.541 176.094 -0.105 0.000 1.078 66 V CA -0.611 61.628 62.300 -0.101 0.000 1.083 66 V CB 1.726 33.330 31.823 -0.365 0.000 1.039 66 V HN 0.269 nan 8.190 nan 0.000 0.481 67 T N 3.067 117.582 114.554 -0.065 0.000 2.733 67 T HA 0.701 5.052 4.350 0.000 0.000 0.294 67 T C -0.130 174.583 174.700 0.022 0.000 0.956 67 T CA 0.191 62.282 62.100 -0.016 0.000 0.987 67 T CB 0.026 68.906 68.868 0.020 0.000 0.920 67 T HN 1.614 nan 8.240 nan 0.000 0.470 68 A N 4.937 127.770 122.820 0.023 0.000 2.312 68 A HA 0.638 4.958 4.320 0.000 0.000 0.328 68 A C -1.018 176.616 177.584 0.084 0.000 1.158 68 A CA -0.829 51.263 52.037 0.091 0.000 0.821 68 A CB 0.673 19.720 19.000 0.078 0.000 1.170 68 A HN 0.948 nan 8.150 nan 0.000 0.490 69 Y N 1.813 122.080 120.300 -0.055 0.000 2.310 69 Y HA 0.622 5.172 4.550 0.000 0.000 0.326 69 Y C -0.413 175.409 175.900 -0.129 0.000 1.151 69 Y CA -0.536 57.480 58.100 -0.140 0.000 1.195 69 Y CB 0.855 39.144 38.460 -0.285 0.000 1.210 69 Y HN 0.533 nan 8.280 nan 0.000 0.483 70 I N 8.809 128.937 120.570 -0.737 0.000 2.321 70 I HA 0.378 4.548 4.170 0.000 0.000 0.291 70 I C -2.312 173.496 176.117 -0.516 0.000 0.998 70 I CA -2.056 58.972 61.300 -0.454 0.000 1.227 70 I CB 1.174 38.923 38.000 -0.418 0.000 1.368 70 I HN 0.474 nan 8.210 nan 0.000 0.466 71 P HA 0.505 nan 4.420 nan 0.000 0.284 71 P C -0.038 177.363 177.300 0.168 0.000 1.287 71 P CA -0.057 63.243 63.100 0.333 0.000 0.824 71 P CB 1.562 33.624 31.700 0.605 0.000 1.180 72 G N 0.423 109.276 108.800 0.088 0.000 2.758 72 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 72 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 72 G C 0.627 175.457 174.900 -0.116 0.000 1.389 72 G CA -0.300 44.656 45.100 -0.240 0.000 0.845 72 G HN 0.482 nan 8.290 nan 0.000 0.572 73 E N 0.299 120.403 120.200 -0.159 0.000 1.998 73 E HA -0.066 4.284 4.350 0.000 0.000 0.221 73 E C 1.634 178.204 176.600 -0.051 0.000 1.018 73 E CA 1.996 58.344 56.400 -0.086 0.000 0.891 73 E CB -0.619 29.024 29.700 -0.095 0.000 0.807 73 E HN 1.301 nan 8.360 nan 0.000 0.523 74 G N 0.026 108.792 108.800 -0.057 0.000 2.498 74 G HA2 0.477 4.437 3.960 0.000 0.000 0.312 74 G HA3 0.477 4.437 3.960 0.000 0.000 0.312 74 G C -0.502 174.391 174.900 -0.012 0.000 1.230 74 G CA -0.393 44.673 45.100 -0.057 0.000 0.968 74 G HN 0.372 nan 8.290 nan 0.000 0.481 75 H N -1.213 117.829 119.070 -0.048 0.000 3.379 75 H HA 0.496 5.052 4.556 0.000 0.000 0.298 75 H C -0.357 174.957 175.328 -0.024 0.000 1.672 75 H CA -0.304 55.723 56.048 -0.035 0.000 1.446 75 H CB 1.665 31.402 29.762 -0.042 0.000 1.710 75 H HN 0.547 nan 8.280 nan 0.000 0.791 76 N N -0.116 118.728 118.700 0.239 0.000 1.938 76 N HA 0.033 4.773 4.740 0.000 0.000 0.225 76 N C -0.669 174.988 175.510 0.245 0.000 1.400 76 N CA -0.206 52.925 53.050 0.135 0.000 0.772 76 N CB 0.498 39.027 38.487 0.069 0.000 1.124 76 N HN 0.390 nan 8.380 nan 0.000 0.513 77 L N 2.607 124.077 121.223 0.412 0.000 2.698 77 L HA -0.020 4.320 4.340 0.000 0.000 0.272 77 L C 1.284 178.221 176.870 0.112 0.000 1.154 77 L CA 0.352 55.271 54.840 0.131 0.000 0.964 77 L CB 0.091 42.079 42.059 -0.119 0.000 1.272 77 L HN 0.128 nan 8.230 nan 0.000 0.483 78 Q N 3.024 122.867 119.800 0.072 0.000 2.608 78 Q HA -0.084 4.256 4.340 0.000 0.000 0.400 78 Q C 0.690 176.693 176.000 0.005 0.000 1.147 78 Q CA 0.899 56.733 55.803 0.053 0.000 0.948 78 Q CB 0.170 28.947 28.738 0.064 0.000 3.498 78 Q HN 0.731 nan 8.270 nan 0.000 0.481 79 E N -1.356 118.827 120.200 -0.028 0.000 2.846 79 E HA 0.131 4.481 4.350 0.000 0.000 0.211 79 E C -0.202 176.161 176.600 -0.394 0.000 0.975 79 E CA -0.090 56.207 56.400 -0.172 0.000 1.211 79 E CB 0.684 30.279 29.700 -0.175 0.000 1.052 79 E HN 0.482 nan 8.360 nan 0.000 0.487 80 H N 0.665 119.731 119.070 -0.006 0.000 3.359 80 H HA 0.172 4.728 4.556 0.000 0.000 0.258 80 H C -0.585 174.732 175.328 -0.018 0.000 1.164 80 H CA -0.027 56.013 56.048 -0.013 0.000 1.008 80 H CB 0.948 30.703 29.762 -0.011 0.000 2.548 80 H HN 0.130 nan 8.280 nan 0.000 0.733 81 S N 0.989 116.724 115.700 0.060 0.000 2.585 81 S HA 0.384 4.854 4.470 0.000 0.000 0.277 81 S C 0.761 175.363 174.600 0.004 0.000 1.241 81 S CA -0.819 57.403 58.200 0.036 0.000 1.041 81 S CB 2.423 65.646 63.200 0.038 0.000 0.987 81 S HN 0.151 nan 8.310 nan 0.000 0.512 82 V N 1.127 121.027 119.914 -0.024 0.000 2.372 82 V HA 0.570 4.690 4.120 0.000 0.000 0.261 82 V C 0.326 176.435 176.094 0.025 0.000 1.055 82 V CA -0.730 61.517 62.300 -0.088 0.000 0.930 82 V CB 0.094 31.731 31.823 -0.309 0.000 1.031 82 V HN 0.743 nan 8.190 nan 0.000 0.479 83 V N 6.136 126.088 119.914 0.063 0.000 3.336 83 V HA 0.763 4.883 4.120 0.000 0.000 0.314 83 V C -0.453 175.769 176.094 0.213 0.000 1.088 83 V CA -0.879 61.501 62.300 0.132 0.000 1.033 83 V CB 1.997 33.855 31.823 0.058 0.000 1.181 83 V HN 0.907 nan 8.190 nan 0.000 0.449 84 L N 3.139 124.467 121.223 0.176 0.000 2.406 84 L HA 0.586 4.926 4.340 0.000 0.000 0.272 84 L C -0.576 176.377 176.870 0.137 0.000 0.980 84 L CA -0.044 54.891 54.840 0.159 0.000 0.831 84 L CB 1.385 43.470 42.059 0.044 0.000 1.253 84 L HN 0.589 nan 8.230 nan 0.000 0.406 85 I N 4.992 125.672 120.570 0.183 0.000 2.519 85 I HA 0.355 4.525 4.170 0.000 0.000 0.287 85 I C 0.900 177.227 176.117 0.349 0.000 1.047 85 I CA -0.130 61.316 61.300 0.244 0.000 1.381 85 I CB 0.965 39.102 38.000 0.228 0.000 1.417 85 I HN 0.780 nan 8.210 nan 0.000 0.540 86 R N 3.586 124.301 120.500 0.359 0.000 2.538 86 R HA 0.317 4.657 4.340 0.000 0.000 0.372 86 R C 0.337 176.750 176.300 0.189 0.000 0.950 86 R CA 0.003 56.332 56.100 0.382 0.000 1.168 86 R CB 0.311 30.854 30.300 0.405 0.000 1.542 86 R HN 0.768 nan 8.270 nan 0.000 0.536 87 G N 0.100 109.030 108.800 0.217 0.000 3.350 87 G HA2 0.139 4.099 3.960 0.000 0.000 0.646 87 G HA3 0.139 4.099 3.960 0.000 0.000 0.646 87 G C -0.004 174.865 174.900 -0.052 0.000 0.929 87 G CA -0.078 44.989 45.100 -0.054 0.000 1.073 87 G HN 0.799 nan 8.290 nan 0.000 0.543 88 G N 2.569 111.384 108.800 0.025 0.000 2.378 88 G HA2 0.571 4.531 3.960 0.000 0.000 0.306 88 G HA3 0.571 4.531 3.960 0.000 0.000 0.306 88 G C -0.026 174.978 174.900 0.172 0.000 1.413 88 G CA -0.445 44.668 45.100 0.021 0.000 1.123 88 G HN 0.679 nan 8.290 nan 0.000 0.587 89 R N -0.021 120.492 120.500 0.023 0.000 2.980 89 R HA 0.442 4.782 4.340 0.000 0.000 0.285 89 R C -0.419 175.903 176.300 0.036 0.000 1.072 89 R CA 0.045 56.157 56.100 0.019 0.000 1.203 89 R CB 0.991 31.279 30.300 -0.020 0.000 1.163 89 R HN 0.454 nan 8.270 nan 0.000 0.545 90 V N 2.356 122.256 119.914 -0.023 0.000 2.614 90 V HA 0.033 4.153 4.120 0.000 0.000 0.281 90 V C 0.714 176.775 176.094 -0.054 0.000 1.031 90 V CA -0.631 61.615 62.300 -0.091 0.000 0.899 90 V CB 1.509 33.199 31.823 -0.222 0.000 1.037 90 V HN 0.754 nan 8.190 nan 0.000 0.456 91 K N 3.205 123.581 120.400 -0.041 0.000 2.015 91 K HA -0.233 4.087 4.320 0.000 0.000 0.220 91 K C 1.524 178.115 176.600 -0.015 0.000 1.055 91 K CA 2.747 59.020 56.287 -0.022 0.000 0.951 91 K CB -0.048 32.441 32.500 -0.018 0.000 0.725 91 K HN 0.734 nan 8.250 nan 0.000 0.449 92 D N 0.196 120.584 120.400 -0.019 0.000 2.158 92 D HA -0.148 4.492 4.640 0.000 0.000 0.197 92 D C 0.410 176.717 176.300 0.010 0.000 0.995 92 D CA 1.316 55.315 54.000 -0.001 0.000 0.846 92 D CB -0.123 40.680 40.800 0.005 0.000 0.941 92 D HN 0.336 nan 8.370 nan 0.000 0.456 93 L N 0.702 121.929 121.223 0.008 0.000 2.417 93 L HA 0.419 4.759 4.340 0.000 0.000 0.258 93 L C -2.607 174.280 176.870 0.029 0.000 1.088 93 L CA -2.037 52.821 54.840 0.029 0.000 0.975 93 L CB 0.852 42.946 42.059 0.058 0.000 1.341 93 L HN -0.407 nan 8.230 nan 0.000 0.431 94 P HA 0.100 nan 4.420 nan 0.000 0.262 94 P C 1.086 178.411 177.300 0.042 0.000 1.182 94 P CA 0.892 64.010 63.100 0.030 0.000 0.761 94 P CB 1.062 32.777 31.700 0.024 0.000 0.795 95 G N 1.409 110.242 108.800 0.054 0.000 2.278 95 G HA2 -0.178 3.782 3.960 0.000 0.000 0.210 95 G HA3 -0.178 3.782 3.960 0.000 0.000 0.210 95 G C -0.187 174.772 174.900 0.098 0.000 1.000 95 G CA -0.139 45.003 45.100 0.070 0.000 0.635 95 G HN 0.505 nan 8.290 nan 0.000 0.495 96 V N 1.015 120.986 119.914 0.095 0.000 2.294 96 V HA 0.596 4.716 4.120 0.000 0.000 0.272 96 V C 1.097 177.277 176.094 0.143 0.000 1.027 96 V CA -0.246 62.133 62.300 0.131 0.000 0.823 96 V CB 0.998 32.891 31.823 0.116 0.000 1.030 96 V HN 0.312 nan 8.190 nan 0.000 0.457 97 R N 2.114 122.773 120.500 0.264 0.000 2.362 97 R HA 0.310 4.650 4.340 0.000 0.000 0.227 97 R C -0.692 175.657 176.300 0.082 0.000 0.905 97 R CA 0.256 56.455 56.100 0.165 0.000 1.067 97 R CB 0.536 30.908 30.300 0.119 0.000 1.078 97 R HN 0.651 nan 8.270 nan 0.000 0.516 98 Y N -1.437 118.930 120.300 0.112 0.000 2.499 98 Y HA 0.399 4.949 4.550 0.000 0.000 0.347 98 Y C -0.039 175.990 175.900 0.215 0.000 0.987 98 Y CA -1.527 56.669 58.100 0.161 0.000 1.044 98 Y CB 1.117 39.643 38.460 0.110 0.000 1.245 98 Y HN -0.115 nan 8.280 nan 0.000 0.461 99 H N 0.506 119.725 119.070 0.249 0.000 2.615 99 H HA 0.683 5.239 4.556 0.000 0.000 0.346 99 H C -0.910 174.539 175.328 0.202 0.000 1.200 99 H CA -0.646 55.542 56.048 0.234 0.000 1.264 99 H CB 1.286 31.153 29.762 0.175 0.000 1.699 99 H HN 0.466 nan 8.280 nan 0.000 0.567 100 I N 0.204 120.954 120.570 0.299 0.000 2.707 100 I HA 0.152 4.322 4.170 0.000 0.000 0.309 100 I C -0.181 176.033 176.117 0.160 0.000 1.001 100 I CA -0.566 60.843 61.300 0.182 0.000 1.129 100 I CB 1.723 39.782 38.000 0.098 0.000 1.308 100 I HN 0.273 nan 8.210 nan 0.000 0.466 101 V N 5.295 125.256 119.914 0.078 0.000 2.112 101 V HA 0.207 4.327 4.120 0.000 0.000 0.271 101 V C 0.549 176.649 176.094 0.010 0.000 1.465 101 V CA -0.717 61.584 62.300 0.003 0.000 1.419 101 V CB -1.219 30.518 31.823 -0.143 0.000 1.409 101 V HN 0.531 nan 8.190 nan 0.000 0.495 102 R N 2.936 123.483 120.500 0.079 0.000 3.501 102 R HA 0.069 4.409 4.340 0.000 0.000 0.332 102 R C 1.203 177.535 176.300 0.054 0.000 0.776 102 R CA 0.859 57.016 56.100 0.095 0.000 1.007 102 R CB -0.533 29.883 30.300 0.194 0.000 0.929 102 R HN 0.846 nan 8.270 nan 0.000 0.372 103 G N 0.490 109.297 108.800 0.012 0.000 3.290 103 G HA2 -0.073 3.887 3.960 0.000 0.000 0.220 103 G HA3 -0.073 3.887 3.960 0.000 0.000 0.220 103 G C -0.433 174.423 174.900 -0.074 0.000 0.940 103 G CA -0.502 44.587 45.100 -0.019 0.000 0.884 103 G HN 0.336 nan 8.290 nan 0.000 0.649 104 V N 0.156 120.012 119.914 -0.097 0.000 2.971 104 V HA 0.715 4.835 4.120 0.000 0.000 0.309 104 V C 0.741 176.800 176.094 -0.058 0.000 1.130 104 V CA -0.489 61.687 62.300 -0.208 0.000 0.964 104 V CB 1.416 32.962 31.823 -0.461 0.000 1.029 104 V HN 0.501 nan 8.190 nan 0.000 0.427 105 Y N 0.730 121.020 120.300 -0.016 0.000 2.865 105 Y HA -0.358 4.192 4.550 0.000 0.000 0.468 105 Y C 0.998 176.900 175.900 0.003 0.000 1.179 105 Y CA 1.196 59.293 58.100 -0.005 0.000 2.593 105 Y CB -0.783 37.673 38.460 -0.007 0.000 1.207 105 Y HN 0.689 nan 8.280 nan 0.000 0.626 106 D N 0.456 120.984 120.400 0.213 0.000 2.463 106 D HA 0.389 5.029 4.640 0.000 0.000 0.224 106 D C 0.997 177.353 176.300 0.093 0.000 1.174 106 D CA 0.732 54.800 54.000 0.114 0.000 0.829 106 D CB 0.278 41.127 40.800 0.082 0.000 0.993 106 D HN 0.481 nan 8.370 nan 0.000 0.497 107 A N 0.912 123.789 122.820 0.094 0.000 2.067 107 A HA 0.327 4.647 4.320 0.000 0.000 0.217 107 A C 1.386 179.010 177.584 0.065 0.000 1.156 107 A CA 0.617 52.696 52.037 0.070 0.000 0.683 107 A CB -0.296 18.736 19.000 0.053 0.000 0.808 107 A HN 0.262 nan 8.150 nan 0.000 0.455 108 A N -0.247 122.607 122.820 0.057 0.000 1.670 108 A HA 0.126 4.446 4.320 0.000 0.000 0.227 108 A C 1.103 178.718 177.584 0.052 0.000 1.213 108 A CA 0.574 52.640 52.037 0.048 0.000 0.731 108 A CB -1.815 17.214 19.000 0.047 0.000 1.183 108 A HN 1.946 nan 8.150 nan 0.000 0.254 109 G N 0.915 109.745 108.800 0.050 0.000 2.905 109 G HA2 0.357 4.317 3.960 0.000 0.000 0.233 109 G HA3 0.357 4.317 3.960 0.000 0.000 0.233 109 G C 0.511 175.445 174.900 0.057 0.000 1.243 109 G CA -0.046 45.096 45.100 0.070 0.000 0.856 109 G HN 1.715 nan 8.290 nan 0.000 0.594 110 V N 0.926 120.876 119.914 0.060 0.000 2.901 110 V HA 0.056 4.176 4.120 0.000 0.000 0.307 110 V C 0.887 176.979 176.094 -0.003 0.000 1.084 110 V CA 0.529 62.823 62.300 -0.010 0.000 1.184 110 V CB 0.605 32.353 31.823 -0.126 0.000 0.941 110 V HN 0.666 nan 8.190 nan 0.000 0.493 111 K N 1.702 122.090 120.400 -0.020 0.000 2.123 111 K HA 0.388 4.708 4.320 0.000 0.000 0.259 111 K C -0.301 176.286 176.600 -0.020 0.000 0.960 111 K CA -0.667 55.613 56.287 -0.013 0.000 0.872 111 K CB 0.777 33.269 32.500 -0.013 0.000 1.079 111 K HN 0.778 nan 8.250 nan 0.000 0.440 112 D N 1.532 121.927 120.400 -0.009 0.000 2.737 112 D HA -0.172 4.468 4.640 0.000 0.000 0.238 112 D C -0.942 175.351 176.300 -0.012 0.000 1.157 112 D CA 0.834 54.828 54.000 -0.009 0.000 0.694 112 D CB -0.302 40.489 40.800 -0.014 0.000 1.021 112 D HN 0.131 nan 8.370 nan 0.000 0.420 113 R N 1.092 121.593 120.500 0.001 0.000 2.388 113 R HA 0.230 4.570 4.340 0.000 0.000 0.314 113 R C 0.797 177.116 176.300 0.032 0.000 0.959 113 R CA -0.652 55.454 56.100 0.010 0.000 0.851 113 R CB 1.214 31.526 30.300 0.021 0.000 1.168 113 R HN -0.033 nan 8.270 nan 0.000 0.472 114 K N 1.958 122.375 120.400 0.029 0.000 2.063 114 K HA 0.094 4.414 4.320 0.000 0.000 0.204 114 K C 1.156 177.782 176.600 0.043 0.000 1.039 114 K CA 0.629 56.935 56.287 0.031 0.000 0.957 114 K CB 0.116 32.629 32.500 0.021 0.000 0.764 114 K HN 0.301 nan 8.250 nan 0.000 0.447 115 K N 1.694 122.124 120.400 0.050 0.000 2.175 115 K HA 0.049 4.369 4.320 0.000 0.000 0.198 115 K C 0.702 177.348 176.600 0.078 0.000 1.052 115 K CA 0.336 56.657 56.287 0.058 0.000 1.053 115 K CB -0.881 31.655 32.500 0.059 0.000 1.399 115 K HN -0.037 nan 8.250 nan 0.000 0.524 116 S N 2.302 118.062 115.700 0.100 0.000 2.973 116 S HA -0.036 4.434 4.470 0.000 0.000 0.357 116 S C 1.216 175.903 174.600 0.145 0.000 1.159 116 S CA 0.307 58.566 58.200 0.099 0.000 1.423 116 S CB -0.184 63.083 63.200 0.112 0.000 1.115 116 S HN 0.252 nan 8.310 nan 0.000 0.563 117 R N 1.750 122.302 120.500 0.085 0.000 2.103 117 R HA -0.016 4.324 4.340 0.000 0.000 0.212 117 R C 2.609 178.942 176.300 0.056 0.000 1.107 117 R CA 1.028 57.186 56.100 0.098 0.000 1.025 117 R CB -0.392 29.947 30.300 0.065 0.000 0.929 117 R HN 0.711 nan 8.270 nan 0.000 0.456 118 S N 1.445 117.149 115.700 0.007 0.000 2.402 118 S HA -0.137 4.333 4.470 0.000 0.000 0.233 118 S C 0.640 175.202 174.600 -0.064 0.000 1.030 118 S CA 0.972 59.160 58.200 -0.021 0.000 1.003 118 S CB -0.265 62.918 63.200 -0.029 0.000 0.813 118 S HN 0.154 nan 8.310 nan 0.000 0.477 119 K N 0.679 120.997 120.400 -0.137 0.000 2.234 119 K HA 0.383 4.703 4.320 0.000 0.000 0.282 119 K C -0.679 175.714 176.600 -0.344 0.000 1.039 119 K CA -0.318 55.762 56.287 -0.346 0.000 0.928 119 K CB 0.286 32.462 32.500 -0.539 0.000 1.039 119 K HN 0.412 nan 8.250 nan 0.000 0.470 120 Y N -0.280 120.036 120.300 0.026 0.000 4.948 120 Y HA -0.226 4.324 4.550 0.000 0.000 0.269 120 Y C 0.835 176.742 175.900 0.011 0.000 0.887 120 Y CA 0.043 58.160 58.100 0.029 0.000 1.818 120 Y CB -1.904 36.577 38.460 0.035 0.000 1.265 120 Y HN 1.042 nan 8.280 nan 0.000 0.536 121 G N 2.515 111.370 108.800 0.091 0.000 2.203 121 G HA2 -0.037 3.923 3.960 0.000 0.000 0.227 121 G HA3 -0.037 3.923 3.960 0.000 0.000 0.227 121 G C 0.086 175.019 174.900 0.055 0.000 0.477 121 G CA 1.260 46.386 45.100 0.044 0.000 1.025 121 G HN 1.162 nan 8.290 nan 0.000 0.388 122 T N 0.151 114.737 114.554 0.054 0.000 3.011 122 T HA 0.565 4.915 4.350 0.000 0.000 0.303 122 T C 0.113 174.830 174.700 0.028 0.000 0.997 122 T CA -1.135 60.991 62.100 0.044 0.000 1.007 122 T CB 1.681 70.583 68.868 0.058 0.000 1.017 122 T HN 0.370 nan 8.240 nan 0.000 0.443 123 K N 2.661 123.072 120.400 0.017 0.000 2.518 123 K HA 0.084 4.404 4.320 0.000 0.000 0.276 123 K C 0.484 177.093 176.600 0.014 0.000 0.974 123 K CA -0.167 56.127 56.287 0.011 0.000 0.986 123 K CB 0.529 33.033 32.500 0.007 0.000 0.901 123 K HN 0.735 nan 8.250 nan 0.000 0.497 124 K N 4.105 124.512 120.400 0.011 0.000 2.412 124 K HA 0.043 4.363 4.320 0.000 0.000 0.284 124 K C -1.853 174.753 176.600 0.010 0.000 1.046 124 K CA -1.059 55.235 56.287 0.012 0.000 0.999 124 K CB 0.269 32.774 32.500 0.009 0.000 0.941 124 K HN 0.329 nan 8.250 nan 0.000 0.474 125 P HA 0.049 nan 4.420 nan 0.000 0.271 125 P C -1.432 175.872 177.300 0.007 0.000 1.220 125 P CA -0.434 62.671 63.100 0.009 0.000 0.768 125 P CB 0.777 32.483 31.700 0.010 0.000 0.848 126 K N 1.466 121.869 120.400 0.006 0.000 2.202 126 K HA 0.303 4.623 4.320 0.000 0.000 0.264 126 K C 0.000 176.603 176.600 0.004 0.000 1.010 126 K CA -0.208 56.081 56.287 0.005 0.000 0.940 126 K CB 0.469 32.971 32.500 0.004 0.000 0.983 126 K HN 0.372 nan 8.250 nan 0.000 0.475 127 E N 1.096 121.299 120.200 0.004 0.000 2.546 127 E HA 0.343 4.693 4.350 0.000 0.000 0.227 127 E C -0.601 176.001 176.600 0.003 0.000 1.009 127 E CA -0.717 55.685 56.400 0.004 0.000 0.813 127 E CB 1.198 30.901 29.700 0.004 0.000 1.269 127 E HN 0.719 nan 8.360 nan 0.000 0.432 128 A N 0.000 122.822 122.820 0.003 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.002 0.000 0.836 128 A CB 0.000 19.001 19.000 0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486