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 1fjg_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 -1.443 113.111 114.554 -0.001 0.000 2.813 6 T HA 0.267 4.617 4.350 0.000 0.000 0.297 6 T C 1.243 175.942 174.700 -0.001 0.000 1.036 6 T CA -0.668 61.432 62.100 -0.001 0.000 1.044 6 T CB 0.435 69.303 68.868 -0.001 0.000 0.993 6 T HN 0.275 nan 8.240 nan 0.000 0.535 7 I N 1.448 122.017 120.570 -0.001 0.000 2.454 7 I HA -0.093 4.077 4.170 0.000 0.000 0.254 7 I C 2.344 178.461 176.117 -0.001 0.000 1.156 7 I CA 1.219 62.518 61.300 -0.001 0.000 1.433 7 I CB -1.579 36.420 38.000 -0.001 0.000 1.082 7 I HN 0.776 nan 8.210 nan 0.000 0.432 8 N N 0.829 119.528 118.700 -0.001 0.000 2.188 8 N HA -0.190 4.550 4.740 0.000 0.000 0.184 8 N C 1.834 177.344 175.510 -0.001 0.000 1.018 8 N CA 1.235 54.284 53.050 -0.001 0.000 0.858 8 N CB 0.066 38.552 38.487 -0.001 0.000 0.989 8 N HN 0.370 nan 8.380 nan 0.000 0.426 9 Q N -0.190 119.610 119.800 -0.001 0.000 2.079 9 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 9 Q C 2.033 178.033 176.000 -0.001 0.000 0.974 9 Q CA 0.944 56.746 55.803 -0.001 0.000 0.840 9 Q CB -0.112 28.625 28.738 -0.001 0.000 0.898 9 Q HN 0.420 nan 8.270 nan 0.000 0.430 10 L N 0.058 121.281 121.223 -0.001 0.000 2.131 10 L HA -0.178 4.162 4.340 0.000 0.000 0.210 10 L C 2.202 179.072 176.870 -0.001 0.000 1.092 10 L CA 0.664 55.504 54.840 -0.001 0.000 0.759 10 L CB -0.210 41.848 42.059 -0.001 0.000 0.903 10 L HN 0.115 nan 8.230 nan 0.000 0.435 11 V N -0.552 119.362 119.914 -0.001 0.000 2.488 11 V HA -0.168 3.952 4.120 0.000 0.000 0.246 11 V C 2.500 178.594 176.094 -0.001 0.000 1.046 11 V CA 1.399 63.698 62.300 -0.001 0.000 1.053 11 V CB -0.449 31.373 31.823 -0.001 0.000 0.679 11 V HN 0.414 nan 8.190 nan 0.000 0.458 12 R N 0.308 120.807 120.500 -0.001 0.000 2.062 12 R HA -0.014 4.326 4.340 0.000 0.000 0.226 12 R C 2.140 178.440 176.300 -0.000 0.000 1.125 12 R CA 1.107 57.207 56.100 -0.000 0.000 0.966 12 R CB -0.162 30.138 30.300 -0.000 0.000 0.861 12 R HN 0.437 nan 8.270 nan 0.000 0.433 13 K N -0.399 120.000 120.400 -0.001 0.000 2.365 13 K HA 0.172 4.492 4.320 0.000 0.000 0.195 13 K C 0.739 177.338 176.600 -0.001 0.000 1.079 13 K CA 0.429 56.715 56.287 -0.001 0.000 0.979 13 K CB 0.875 33.374 32.500 -0.001 0.000 0.929 13 K HN 0.257 nan 8.250 nan 0.000 0.523 14 G N 2.330 111.130 108.800 -0.001 0.000 2.894 14 G HA2 -0.253 3.707 3.960 0.000 0.000 0.247 14 G HA3 -0.253 3.707 3.960 0.000 0.000 0.247 14 G C -0.797 174.103 174.900 -0.001 0.000 1.442 14 G CA -0.598 44.501 45.100 -0.001 0.000 0.897 14 G HN 0.077 nan 8.290 nan 0.000 0.550 15 R N 0.344 120.843 120.500 -0.002 0.000 2.532 15 R HA 0.481 4.821 4.340 0.000 0.000 0.272 15 R C 0.359 176.658 176.300 -0.002 0.000 1.032 15 R CA -0.598 55.501 56.100 -0.002 0.000 1.089 15 R CB 1.116 31.415 30.300 -0.002 0.000 1.098 15 R HN 0.765 nan 8.270 nan 0.000 0.526 16 E N 2.105 122.304 120.200 -0.002 0.000 2.134 16 E HA 0.118 4.468 4.350 0.000 0.000 0.278 16 E C -0.678 175.921 176.600 -0.002 0.000 0.959 16 E CA -0.646 55.752 56.400 -0.002 0.000 0.783 16 E CB 0.801 30.501 29.700 -0.001 0.000 1.095 16 E HN 0.094 nan 8.360 nan 0.000 0.399 17 K N 2.489 122.887 120.400 -0.002 0.000 2.401 17 K HA 0.098 4.418 4.320 0.000 0.000 0.278 17 K C -0.263 176.335 176.600 -0.003 0.000 1.018 17 K CA -0.198 56.087 56.287 -0.003 0.000 0.981 17 K CB 1.084 33.583 32.500 -0.003 0.000 0.933 17 K HN 0.349 nan 8.250 nan 0.000 0.477 18 V N 4.471 124.382 119.914 -0.004 0.000 2.637 18 V HA 0.023 4.143 4.120 0.000 0.000 0.296 18 V C 0.797 176.888 176.094 -0.005 0.000 1.046 18 V CA 0.002 62.299 62.300 -0.005 0.000 1.066 18 V CB 0.270 32.090 31.823 -0.006 0.000 0.968 18 V HN 0.609 nan 8.190 nan 0.000 0.483 19 R N 4.053 124.551 120.500 -0.004 0.000 2.346 19 R HA 0.489 4.829 4.340 0.000 0.000 0.311 19 R C -0.615 175.682 176.300 -0.006 0.000 0.983 19 R CA -0.759 55.338 56.100 -0.004 0.000 0.880 19 R CB 1.511 31.810 30.300 -0.002 0.000 1.100 19 R HN 0.579 nan 8.270 nan 0.000 0.453 20 K N 2.275 122.670 120.400 -0.007 0.000 2.234 20 K HA 0.152 4.472 4.320 0.000 0.000 0.282 20 K C -0.225 176.369 176.600 -0.009 0.000 1.039 20 K CA -0.637 55.644 56.287 -0.010 0.000 0.928 20 K CB 1.102 33.594 32.500 -0.013 0.000 1.039 20 K HN 0.133 nan 8.250 nan 0.000 0.470 21 K N 1.928 122.322 120.400 -0.011 0.000 2.265 21 K HA 0.128 4.448 4.320 0.000 0.000 0.267 21 K C -0.469 176.122 176.600 -0.015 0.000 0.994 21 K CA -0.332 55.950 56.287 -0.009 0.000 0.860 21 K CB 1.518 34.015 32.500 -0.005 0.000 1.099 21 K HN 0.452 nan 8.250 nan 0.000 0.448 22 S N 3.452 119.144 115.700 -0.014 0.000 2.568 22 S HA 0.111 4.581 4.470 0.000 0.000 0.282 22 S C 0.113 174.695 174.600 -0.030 0.000 1.338 22 S CA 0.086 58.272 58.200 -0.024 0.000 1.045 22 S CB 0.303 63.490 63.200 -0.021 0.000 0.873 22 S HN 0.660 nan 8.310 nan 0.000 0.516 23 K N 2.603 122.973 120.400 -0.051 0.000 2.455 23 K HA 0.316 4.636 4.320 0.000 0.000 0.206 23 K C -0.990 175.532 176.600 -0.129 0.000 1.027 23 K CA -0.053 56.188 56.287 -0.077 0.000 1.113 23 K CB 0.908 33.357 32.500 -0.085 0.000 0.850 23 K HN 0.367 nan 8.250 nan 0.000 0.503 24 V N 2.192 122.061 119.914 -0.075 0.000 2.811 24 V HA 0.137 4.257 4.120 0.000 0.000 0.266 24 V C -2.785 173.365 176.094 0.094 0.000 0.872 24 V CA -1.173 61.109 62.300 -0.029 0.000 0.992 24 V CB 1.253 33.052 31.823 -0.041 0.000 1.016 24 V HN 0.021 nan 8.190 nan 0.000 0.496 25 P HA 0.262 nan 4.420 nan 0.000 0.264 25 P C 0.375 177.514 177.300 -0.268 0.000 1.537 25 P CA 0.393 63.422 63.100 -0.118 0.000 1.189 25 P CB 0.541 32.135 31.700 -0.177 0.000 1.687 26 A N 3.346 126.086 122.820 -0.133 0.000 2.965 26 A HA 0.276 4.596 4.320 0.000 0.000 0.304 26 A C 0.763 178.260 177.584 -0.145 0.000 1.214 26 A CA -0.309 51.637 52.037 -0.151 0.000 0.977 26 A CB -0.920 18.070 19.000 -0.016 0.000 1.127 26 A HN 0.390 nan 8.150 nan 0.000 0.572 27 L N -0.329 120.761 121.223 -0.222 0.000 5.815 27 L HA -0.371 3.969 4.340 0.000 0.000 0.053 27 L C 1.387 178.225 176.870 -0.053 0.000 1.954 27 L CA 2.314 57.086 54.840 -0.114 0.000 1.859 27 L CB -0.383 41.649 42.059 -0.045 0.000 2.528 27 L HN 0.634 nan 8.230 nan 0.000 0.918 28 K N 0.774 121.163 120.400 -0.019 0.000 3.404 28 K HA -0.222 4.098 4.320 0.000 0.000 0.249 28 K C 0.925 177.511 176.600 -0.023 0.000 0.786 28 K CA 0.683 56.964 56.287 -0.010 0.000 0.556 28 K CB -2.030 30.470 32.500 0.000 0.000 1.588 28 K HN 0.869 nan 8.250 nan 0.000 0.475 29 G N 0.189 108.969 108.800 -0.033 0.000 2.467 29 G HA2 -0.292 3.668 3.960 0.000 0.000 0.302 29 G HA3 -0.292 3.668 3.960 0.000 0.000 0.302 29 G C 0.257 175.124 174.900 -0.055 0.000 0.930 29 G CA 0.508 45.583 45.100 -0.041 0.000 1.008 29 G HN 0.640 nan 8.290 nan 0.000 0.512 30 A N -0.265 122.521 122.820 -0.058 0.000 2.304 30 A HA 0.766 5.086 4.320 0.000 0.000 0.271 30 A C -0.066 177.425 177.584 -0.156 0.000 1.091 30 A CA -0.642 51.351 52.037 -0.074 0.000 0.812 30 A CB 0.773 19.755 19.000 -0.031 0.000 1.056 30 A HN 0.186 nan 8.150 nan 0.000 0.489 31 P HA 0.149 nan 4.420 nan 0.000 0.217 31 P C -0.514 176.213 177.300 -0.956 0.000 1.154 31 P CA 1.025 63.738 63.100 -0.646 0.000 0.841 31 P CB 0.088 31.365 31.700 -0.705 0.000 0.790 32 F N -2.472 117.492 119.950 0.023 0.000 2.664 32 F HA 0.703 5.230 4.527 0.000 0.000 0.317 32 F C 0.017 175.834 175.800 0.029 0.000 1.108 32 F CA -1.047 56.972 58.000 0.032 0.000 0.957 32 F CB 1.241 40.257 39.000 0.026 0.000 1.365 32 F HN -0.525 nan 8.300 nan 0.000 0.475 33 R N 0.632 121.277 120.500 0.243 0.000 2.566 33 R HA 0.522 4.862 4.340 0.000 0.000 0.271 33 R C -1.424 174.960 176.300 0.140 0.000 1.071 33 R CA -0.968 55.212 56.100 0.134 0.000 0.915 33 R CB 1.752 32.072 30.300 0.033 0.000 1.228 33 R HN 0.800 nan 8.270 nan 0.000 0.449 34 R N 1.414 121.996 120.500 0.137 0.000 2.536 34 R HA 0.905 5.245 4.340 0.000 0.000 0.279 34 R C -0.246 176.074 176.300 0.034 0.000 1.001 34 R CA -0.550 55.628 56.100 0.129 0.000 1.027 34 R CB 1.677 32.050 30.300 0.122 0.000 1.096 34 R HN 0.616 nan 8.270 nan 0.000 0.502 35 G N 0.171 108.979 108.800 0.014 0.000 2.619 35 G HA2 0.482 4.442 3.960 0.000 0.000 0.305 35 G HA3 0.482 4.442 3.960 0.000 0.000 0.305 35 G C -1.668 173.220 174.900 -0.019 0.000 1.330 35 G CA -0.773 44.321 45.100 -0.010 0.000 0.789 35 G HN 0.452 nan 8.290 nan 0.000 0.487 36 V N -0.404 119.499 119.914 -0.018 0.000 2.680 36 V HA 0.410 4.530 4.120 0.000 0.000 0.309 36 V C 0.276 176.351 176.094 -0.032 0.000 1.052 36 V CA -0.830 61.460 62.300 -0.017 0.000 0.908 36 V CB 1.348 33.168 31.823 -0.004 0.000 1.001 36 V HN 0.979 nan 8.190 nan 0.000 0.431 37 C N 2.882 122.160 119.300 -0.037 0.000 2.679 37 C HA 0.322 4.782 4.460 0.000 0.000 0.417 37 C C 1.832 176.750 174.990 -0.121 0.000 1.302 37 C CA 0.262 59.244 59.018 -0.060 0.000 1.973 37 C CB 0.231 27.944 27.740 -0.044 0.000 2.715 37 C HN 1.079 nan 8.230 nan 0.000 0.628 38 T N 0.675 115.165 114.554 -0.106 0.000 3.138 38 T HA 0.167 4.517 4.350 0.000 0.000 0.245 38 T C 0.054 174.684 174.700 -0.116 0.000 0.982 38 T CA 0.465 62.486 62.100 -0.132 0.000 1.134 38 T CB 0.312 69.135 68.868 -0.076 0.000 1.032 38 T HN 0.500 nan 8.240 nan 0.000 0.442 39 V N 1.815 121.688 119.914 -0.069 0.000 2.789 39 V HA 0.594 4.714 4.120 0.000 0.000 0.311 39 V C -0.909 175.166 176.094 -0.031 0.000 1.073 39 V CA -0.821 61.452 62.300 -0.045 0.000 0.921 39 V CB 2.344 34.152 31.823 -0.026 0.000 1.009 39 V HN 0.028 nan 8.190 nan 0.000 0.426 40 V N 4.529 124.436 119.914 -0.013 0.000 2.260 40 V HA 0.391 4.511 4.120 0.000 0.000 0.263 40 V C 0.441 176.548 176.094 0.021 0.000 1.036 40 V CA -0.330 61.974 62.300 0.006 0.000 0.874 40 V CB 0.658 32.513 31.823 0.053 0.000 1.116 40 V HN 0.854 nan 8.190 nan 0.000 0.454 41 R N 1.202 121.704 120.500 0.004 0.000 2.611 41 R HA 0.577 4.917 4.340 0.000 0.000 0.243 41 R C 0.083 176.392 176.300 0.015 0.000 1.260 41 R CA -0.117 55.990 56.100 0.011 0.000 1.095 41 R CB 1.056 31.361 30.300 0.007 0.000 1.259 41 R HN 0.519 nan 8.270 nan 0.000 0.575 42 T N 0.169 114.734 114.554 0.019 0.000 2.916 42 T HA 0.528 4.878 4.350 0.000 0.000 0.298 42 T C -1.643 173.074 174.700 0.028 0.000 1.031 42 T CA -0.599 61.515 62.100 0.025 0.000 0.993 42 T CB 1.286 70.171 68.868 0.028 0.000 1.045 42 T HN 0.180 nan 8.240 nan 0.000 0.454 43 V N 3.971 123.909 119.914 0.040 0.000 2.789 43 V HA 0.676 4.796 4.120 0.000 0.000 0.311 43 V C 0.395 176.520 176.094 0.050 0.000 1.073 43 V CA -0.868 61.459 62.300 0.045 0.000 0.921 43 V CB 2.437 34.293 31.823 0.054 0.000 1.009 43 V HN 1.098 nan 8.190 nan 0.000 0.426 44 T N 2.829 117.406 114.554 0.039 0.000 2.909 44 T HA 0.645 4.995 4.350 0.000 0.000 0.286 44 T C -2.417 172.303 174.700 0.034 0.000 1.002 44 T CA -1.687 60.435 62.100 0.036 0.000 1.074 44 T CB 1.695 70.578 68.868 0.026 0.000 0.984 44 T HN 0.419 nan 8.240 nan 0.000 0.495 45 P HA 0.317 nan 4.420 nan 0.000 0.288 45 P C -0.275 177.033 177.300 0.014 0.000 1.291 45 P CA -0.694 62.419 63.100 0.021 0.000 0.766 45 P CB 0.455 32.166 31.700 0.019 0.000 1.242 46 K N -1.174 119.231 120.400 0.007 0.000 2.270 46 K HA 0.454 4.774 4.320 0.000 0.000 0.248 46 K C 0.558 177.161 176.600 0.004 0.000 1.076 46 K CA -0.776 55.514 56.287 0.005 0.000 0.957 46 K CB 0.055 32.556 32.500 0.003 0.000 1.400 46 K HN -0.132 nan 8.250 nan 0.000 0.573 47 K N -0.206 120.196 120.400 0.002 0.000 3.999 47 K HA -0.235 4.085 4.320 0.000 0.000 0.269 47 K C -1.157 175.445 176.600 0.003 0.000 0.686 47 K CA 2.600 58.888 56.287 0.002 0.000 1.053 47 K CB -2.356 30.143 32.500 -0.001 0.000 0.744 47 K HN 0.889 nan 8.250 nan 0.000 0.793 48 P HA 0.230 nan 4.420 nan 0.000 0.291 48 P C -0.988 176.315 177.300 0.005 0.000 1.388 48 P CA 0.117 63.219 63.100 0.003 0.000 1.061 48 P CB 0.471 32.172 31.700 0.002 0.000 1.534 49 N N -0.270 118.434 118.700 0.006 0.000 2.430 49 N HA 0.443 5.183 4.740 0.000 0.000 0.298 49 N C -1.014 174.504 175.510 0.013 0.000 1.130 49 N CA -0.447 52.608 53.050 0.009 0.000 0.894 49 N CB 1.324 39.816 38.487 0.007 0.000 1.209 49 N HN -0.170 nan 8.380 nan 0.000 0.503 50 S N 0.633 116.343 115.700 0.016 0.000 2.619 50 S HA 0.828 5.298 4.470 0.000 0.000 0.280 50 S C -1.496 173.119 174.600 0.025 0.000 1.150 50 S CA -0.279 57.932 58.200 0.019 0.000 0.978 50 S CB 0.982 64.191 63.200 0.016 0.000 1.041 50 S HN 0.781 nan 8.310 nan 0.000 0.485 51 A N 3.547 126.386 122.820 0.031 0.000 2.415 51 A HA 0.526 4.846 4.320 0.000 0.000 0.294 51 A C -2.131 175.480 177.584 0.045 0.000 1.019 51 A CA -0.738 51.322 52.037 0.039 0.000 0.603 51 A CB 0.308 19.338 19.000 0.050 0.000 1.382 51 A HN 0.788 nan 8.150 nan 0.000 0.483 52 L N 1.323 122.576 121.223 0.051 0.000 2.599 52 L HA 0.372 4.712 4.340 0.000 0.000 0.241 52 L C -0.017 176.893 176.870 0.068 0.000 1.207 52 L CA -0.756 54.114 54.840 0.050 0.000 0.987 52 L CB 0.481 42.562 42.059 0.036 0.000 1.318 52 L HN 0.633 nan 8.230 nan 0.000 0.458 53 R N 1.285 121.847 120.500 0.102 0.000 2.583 53 R HA 0.029 4.369 4.340 0.000 0.000 0.274 53 R C -0.186 176.149 176.300 0.057 0.000 0.998 53 R CA 0.244 56.446 56.100 0.170 0.000 1.081 53 R CB 0.002 30.481 30.300 0.298 0.000 0.940 53 R HN 0.108 nan 8.270 nan 0.000 0.413 54 K N 1.989 122.330 120.400 -0.099 0.000 2.267 54 K HA 0.303 4.623 4.320 0.000 0.000 0.282 54 K C -0.561 175.842 176.600 -0.327 0.000 1.078 54 K CA -0.241 55.931 56.287 -0.193 0.000 0.903 54 K CB 1.020 33.393 32.500 -0.210 0.000 1.111 54 K HN 0.257 nan 8.250 nan 0.000 0.475 55 V N 0.647 120.471 119.914 -0.150 0.000 3.177 55 V HA 0.919 5.039 4.120 0.000 0.000 0.319 55 V C -0.524 175.505 176.094 -0.108 0.000 1.125 55 V CA -1.253 60.984 62.300 -0.105 0.000 1.029 55 V CB 1.927 33.751 31.823 0.001 0.000 1.119 55 V HN 0.724 nan 8.190 nan 0.000 0.452 56 A N 0.809 123.589 122.820 -0.068 0.000 2.540 56 A HA 0.616 4.936 4.320 0.000 0.000 0.297 56 A C -0.969 176.601 177.584 -0.025 0.000 1.056 56 A CA -0.713 51.290 52.037 -0.056 0.000 0.700 56 A CB 1.336 20.285 19.000 -0.087 0.000 1.280 56 A HN 0.684 nan 8.150 nan 0.000 0.398 57 K N 1.271 121.657 120.400 -0.023 0.000 2.258 57 K HA 0.546 4.866 4.320 0.000 0.000 0.284 57 K C -0.870 175.715 176.600 -0.025 0.000 1.051 57 K CA -0.165 56.113 56.287 -0.015 0.000 0.923 57 K CB 1.157 33.647 32.500 -0.016 0.000 1.046 57 K HN 0.481 nan 8.250 nan 0.000 0.474 58 V N 3.594 123.496 119.914 -0.019 0.000 2.540 58 V HA 0.366 4.486 4.120 0.000 0.000 0.302 58 V C -0.357 175.725 176.094 -0.019 0.000 1.035 58 V CA -1.065 61.220 62.300 -0.025 0.000 0.873 58 V CB 1.544 33.349 31.823 -0.029 0.000 0.992 58 V HN 0.671 nan 8.190 nan 0.000 0.428 59 R N 4.527 125.017 120.500 -0.016 0.000 2.198 59 R HA 0.505 4.845 4.340 0.000 0.000 0.339 59 R C -0.792 175.509 176.300 0.001 0.000 1.020 59 R CA -0.424 55.674 56.100 -0.004 0.000 0.864 59 R CB 0.364 30.659 30.300 -0.008 0.000 1.105 59 R HN 0.572 nan 8.270 nan 0.000 0.463 60 L N 3.308 124.541 121.223 0.017 0.000 2.439 60 L HA 0.196 4.536 4.340 0.000 0.000 0.261 60 L C 1.811 178.700 176.870 0.033 0.000 1.153 60 L CA 0.217 55.067 54.840 0.017 0.000 0.808 60 L CB 1.131 43.194 42.059 0.008 0.000 1.126 60 L HN 0.885 nan 8.230 nan 0.000 0.460 61 T N -3.284 111.286 114.554 0.025 0.000 2.962 61 T HA -0.111 4.239 4.350 0.000 0.000 0.270 61 T C 1.455 176.185 174.700 0.050 0.000 1.088 61 T CA 0.994 63.111 62.100 0.027 0.000 1.127 61 T CB -0.248 68.633 68.868 0.022 0.000 0.883 61 T HN 0.621 nan 8.240 nan 0.000 0.493 62 S N 0.607 116.349 115.700 0.070 0.000 2.607 62 S HA 0.378 4.848 4.470 0.000 0.000 0.224 62 S C 1.924 176.658 174.600 0.223 0.000 0.969 62 S CA 0.280 58.551 58.200 0.118 0.000 0.927 62 S CB -0.880 62.360 63.200 0.066 0.000 0.772 62 S HN 1.217 nan 8.310 nan 0.000 0.533 63 G N -0.332 108.556 108.800 0.147 0.000 2.159 63 G HA2 -0.261 3.699 3.960 0.000 0.000 0.256 63 G HA3 -0.261 3.699 3.960 0.000 0.000 0.256 63 G C -0.239 174.691 174.900 0.050 0.000 0.977 63 G CA 0.273 45.422 45.100 0.082 0.000 0.652 63 G HN 0.554 nan 8.290 nan 0.000 0.531 64 Y N 0.426 120.707 120.300 -0.031 0.000 2.387 64 Y HA 0.629 5.179 4.550 0.000 0.000 0.336 64 Y C 0.202 176.072 175.900 -0.050 0.000 1.067 64 Y CA -1.204 56.874 58.100 -0.037 0.000 1.114 64 Y CB 1.593 40.023 38.460 -0.050 0.000 1.208 64 Y HN 0.067 nan 8.280 nan 0.000 0.458 65 E N 2.354 122.605 120.200 0.085 0.000 2.101 65 E HA 0.469 4.819 4.350 0.000 0.000 0.260 65 E C -0.908 175.723 176.600 0.052 0.000 0.897 65 E CA -0.521 55.901 56.400 0.037 0.000 0.744 65 E CB 0.944 30.648 29.700 0.006 0.000 1.140 65 E HN 0.420 nan 8.360 nan 0.000 0.419 66 V N -0.244 119.683 119.914 0.023 0.000 3.126 66 V HA 0.699 4.819 4.120 0.000 0.000 0.314 66 V C 0.071 176.183 176.094 0.030 0.000 1.138 66 V CA -0.822 61.498 62.300 0.033 0.000 1.034 66 V CB 2.247 34.049 31.823 -0.035 0.000 1.075 66 V HN 0.419 nan 8.190 nan 0.000 0.442 67 T N 1.917 116.523 114.554 0.085 0.000 2.806 67 T HA 0.769 5.119 4.350 0.000 0.000 0.290 67 T C -0.184 174.594 174.700 0.130 0.000 0.966 67 T CA 0.458 62.607 62.100 0.082 0.000 1.060 67 T CB 0.616 69.534 68.868 0.082 0.000 0.927 67 T HN 1.540 nan 8.240 nan 0.000 0.485 68 A N 4.000 126.870 122.820 0.083 0.000 2.435 68 A HA 0.654 4.974 4.320 0.000 0.000 0.304 68 A C -1.464 176.150 177.584 0.049 0.000 1.064 68 A CA -0.695 51.407 52.037 0.110 0.000 0.727 68 A CB 0.956 20.009 19.000 0.089 0.000 1.284 68 A HN 0.833 nan 8.150 nan 0.000 0.415 69 Y N 1.289 121.508 120.300 -0.135 0.000 2.304 69 Y HA 0.577 5.127 4.550 0.000 0.000 0.327 69 Y C -0.111 175.692 175.900 -0.161 0.000 1.209 69 Y CA -0.232 57.734 58.100 -0.224 0.000 1.299 69 Y CB 0.736 38.900 38.460 -0.495 0.000 1.249 69 Y HN 0.485 nan 8.280 nan 0.000 0.519 70 I N 8.473 128.534 120.570 -0.847 0.000 2.460 70 I HA 0.262 4.432 4.170 0.000 0.000 0.277 70 I C -2.253 173.544 176.117 -0.533 0.000 1.057 70 I CA -2.052 58.927 61.300 -0.535 0.000 1.179 70 I CB 0.753 38.391 38.000 -0.602 0.000 1.329 70 I HN 0.454 nan 8.210 nan 0.000 0.478 71 P HA 0.334 nan 4.420 nan 0.000 0.272 71 P C 0.222 177.642 177.300 0.200 0.000 1.230 71 P CA 0.544 63.829 63.100 0.309 0.000 0.788 71 P CB 1.317 33.366 31.700 0.582 0.000 0.949 72 G N 1.587 110.474 108.800 0.146 0.000 2.479 72 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 72 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 72 G C 0.190 175.053 174.900 -0.062 0.000 1.295 72 G CA -0.309 44.733 45.100 -0.096 0.000 0.922 72 G HN 0.372 nan 8.290 nan 0.000 0.582 73 E N -0.439 119.701 120.200 -0.101 0.000 2.299 73 E HA 0.392 4.742 4.350 0.000 0.000 0.193 73 E C 1.325 177.918 176.600 -0.011 0.000 0.998 73 E CA 1.497 57.868 56.400 -0.048 0.000 0.851 73 E CB 0.378 30.038 29.700 -0.065 0.000 0.795 73 E HN 1.264 nan 8.360 nan 0.000 0.492 74 G N -0.452 108.351 108.800 0.005 0.000 2.632 74 G HA2 0.432 4.392 3.960 0.000 0.000 0.292 74 G HA3 0.432 4.392 3.960 0.000 0.000 0.292 74 G C -1.382 173.567 174.900 0.082 0.000 1.465 74 G CA -0.772 44.343 45.100 0.025 0.000 0.824 74 G HN 0.134 nan 8.290 nan 0.000 0.509 75 H N -0.971 118.077 119.070 -0.036 0.000 2.960 75 H HA 0.576 5.132 4.556 0.000 0.000 0.303 75 H C -0.968 174.350 175.328 -0.017 0.000 1.412 75 H CA -0.716 55.316 56.048 -0.027 0.000 1.227 75 H CB 1.816 31.556 29.762 -0.037 0.000 1.912 75 H HN 0.545 nan 8.280 nan 0.000 0.583 76 N N 0.888 119.642 118.700 0.091 0.000 2.571 76 N HA 0.168 4.908 4.740 0.000 0.000 0.298 76 N C -1.091 174.493 175.510 0.123 0.000 1.671 76 N CA -0.270 52.793 53.050 0.022 0.000 0.900 76 N CB 0.351 38.856 38.487 0.031 0.000 1.365 76 N HN 0.386 nan 8.380 nan 0.000 0.493 77 L N 1.043 122.463 121.223 0.330 0.000 2.272 77 L HA 0.373 4.713 4.340 0.000 0.000 0.289 77 L C 0.498 177.457 176.870 0.147 0.000 1.032 77 L CA -0.438 54.544 54.840 0.236 0.000 0.810 77 L CB 1.459 43.642 42.059 0.207 0.000 1.205 77 L HN 0.055 nan 8.230 nan 0.000 0.422 78 Q N 1.195 121.046 119.800 0.084 0.000 2.448 78 Q HA 0.172 4.512 4.340 0.000 0.000 0.192 78 Q C 0.678 176.697 176.000 0.032 0.000 1.001 78 Q CA -0.693 55.145 55.803 0.060 0.000 1.018 78 Q CB 1.211 29.990 28.738 0.068 0.000 1.290 78 Q HN 0.554 nan 8.270 nan 0.000 0.517 79 E N -0.145 120.065 120.200 0.016 0.000 2.110 79 E HA -0.188 4.162 4.350 0.000 0.000 0.193 79 E C 0.081 176.486 176.600 -0.325 0.000 0.988 79 E CA 1.202 57.518 56.400 -0.140 0.000 0.804 79 E CB 0.182 29.786 29.700 -0.161 0.000 0.745 79 E HN 0.446 nan 8.360 nan 0.000 0.458 80 H N -0.942 118.133 119.070 0.008 0.000 2.502 80 H HA 0.309 4.865 4.556 0.000 0.000 0.268 80 H C 0.959 176.288 175.328 0.002 0.000 1.177 80 H CA -0.162 55.887 56.048 0.001 0.000 0.961 80 H CB 0.859 30.619 29.762 -0.005 0.000 1.737 80 H HN -0.036 nan 8.280 nan 0.000 0.569 81 S N 0.163 115.906 115.700 0.071 0.000 2.365 81 S HA -0.099 4.371 4.470 0.000 0.000 0.225 81 S C 0.286 174.916 174.600 0.051 0.000 1.039 81 S CA 1.119 59.358 58.200 0.065 0.000 1.033 81 S CB 0.097 63.333 63.200 0.060 0.000 0.887 81 S HN 0.357 nan 8.310 nan 0.000 0.447 82 V N 0.105 120.036 119.914 0.028 0.000 3.346 82 V HA -0.098 4.022 4.120 0.000 0.000 0.477 82 V C -0.519 175.610 176.094 0.057 0.000 0.682 82 V CA 0.393 62.687 62.300 -0.010 0.000 2.016 82 V CB -1.312 30.467 31.823 -0.073 0.000 2.468 82 V HN 0.349 nan 8.190 nan 0.000 0.500 83 V N 6.082 126.057 119.914 0.102 0.000 3.253 83 V HA 0.856 4.976 4.120 0.000 0.000 0.300 83 V C -1.603 174.698 176.094 0.346 0.000 1.398 83 V CA -0.673 61.804 62.300 0.295 0.000 1.067 83 V CB 2.332 34.246 31.823 0.153 0.000 1.102 83 V HN 1.094 nan 8.190 nan 0.000 0.455 84 L N 2.839 124.246 121.223 0.307 0.000 2.295 84 L HA 0.642 4.982 4.340 0.000 0.000 0.285 84 L C -0.406 176.534 176.870 0.116 0.000 1.035 84 L CA 0.240 55.188 54.840 0.181 0.000 0.806 84 L CB 1.085 43.109 42.059 -0.058 0.000 1.214 84 L HN 0.558 nan 8.230 nan 0.000 0.426 85 I N 5.203 125.865 120.570 0.152 0.000 2.437 85 I HA 0.399 4.569 4.170 0.000 0.000 0.298 85 I C 0.793 177.095 176.117 0.308 0.000 0.984 85 I CA -0.381 61.020 61.300 0.168 0.000 1.214 85 I CB 1.467 39.496 38.000 0.049 0.000 1.365 85 I HN 0.734 nan 8.210 nan 0.000 0.469 86 R N 3.829 124.546 120.500 0.361 0.000 2.531 86 R HA 0.416 4.756 4.340 0.000 0.000 0.316 86 R C 0.348 176.827 176.300 0.297 0.000 0.955 86 R CA 0.082 56.455 56.100 0.455 0.000 1.120 86 R CB 0.682 31.303 30.300 0.535 0.000 1.361 86 R HN 0.760 nan 8.270 nan 0.000 0.534 87 G N -0.224 108.809 108.800 0.388 0.000 2.981 87 G HA2 0.257 4.217 3.960 0.000 0.000 0.686 87 G HA3 0.257 4.217 3.960 0.000 0.000 0.686 87 G C -0.050 174.916 174.900 0.110 0.000 1.068 87 G CA -0.422 44.825 45.100 0.246 0.000 0.806 87 G HN 0.897 nan 8.290 nan 0.000 0.568 88 G N 2.019 110.851 108.800 0.053 0.000 1.875 88 G HA2 0.627 4.587 3.960 0.000 0.000 0.218 88 G HA3 0.627 4.587 3.960 0.000 0.000 0.218 88 G C -0.014 174.975 174.900 0.149 0.000 1.648 88 G CA 0.347 45.482 45.100 0.058 0.000 0.941 88 G HN 1.727 nan 8.290 nan 0.000 0.689 89 R N -0.017 120.482 120.500 -0.001 0.000 2.919 89 R HA 0.544 4.884 4.340 0.000 0.000 0.284 89 R C -0.806 175.519 176.300 0.040 0.000 1.104 89 R CA -0.202 55.883 56.100 -0.025 0.000 1.207 89 R CB 0.653 30.918 30.300 -0.060 0.000 1.162 89 R HN 0.506 nan 8.270 nan 0.000 0.561 90 V N 1.897 121.783 119.914 -0.046 0.000 2.564 90 V HA 0.052 4.172 4.120 0.000 0.000 0.259 90 V C 0.807 176.843 176.094 -0.096 0.000 0.936 90 V CA -0.589 61.638 62.300 -0.123 0.000 0.867 90 V CB 0.664 32.307 31.823 -0.300 0.000 1.076 90 V HN 0.967 nan 8.190 nan 0.000 0.476 91 K N 2.345 122.706 120.400 -0.064 0.000 2.250 91 K HA -0.312 4.008 4.320 0.000 0.000 0.217 91 K C 1.314 177.888 176.600 -0.043 0.000 1.010 91 K CA 2.863 59.122 56.287 -0.048 0.000 0.937 91 K CB -0.121 32.355 32.500 -0.041 0.000 0.892 91 K HN 0.557 nan 8.250 nan 0.000 0.481 92 D N -0.728 119.640 120.400 -0.054 0.000 2.264 92 D HA 0.002 4.642 4.640 0.000 0.000 0.208 92 D C -0.079 176.208 176.300 -0.022 0.000 0.966 92 D CA 0.885 54.864 54.000 -0.035 0.000 0.864 92 D CB 0.115 40.894 40.800 -0.036 0.000 0.933 92 D HN 0.286 nan 8.370 nan 0.000 0.499 93 L N 1.190 122.395 121.223 -0.030 0.000 2.337 93 L HA 0.385 4.725 4.340 0.000 0.000 0.269 93 L C -2.439 174.428 176.870 -0.004 0.000 1.018 93 L CA -1.948 52.889 54.840 -0.004 0.000 0.876 93 L CB 1.802 43.870 42.059 0.015 0.000 1.236 93 L HN -0.354 nan 8.230 nan 0.000 0.436 94 P HA 0.144 nan 4.420 nan 0.000 0.266 94 P C 0.972 178.280 177.300 0.014 0.000 1.195 94 P CA 0.629 63.729 63.100 0.001 0.000 0.768 94 P CB 1.080 32.782 31.700 0.003 0.000 0.838 95 G N 0.900 109.709 108.800 0.015 0.000 2.284 95 G HA2 -0.217 3.743 3.960 0.000 0.000 0.230 95 G HA3 -0.217 3.743 3.960 0.000 0.000 0.230 95 G C -0.046 174.887 174.900 0.055 0.000 1.021 95 G CA -0.070 45.053 45.100 0.038 0.000 0.619 95 G HN 0.524 nan 8.290 nan 0.000 0.510 96 V N 1.974 121.911 119.914 0.038 0.000 2.372 96 V HA 0.478 4.598 4.120 0.000 0.000 0.261 96 V C 1.251 177.346 176.094 0.003 0.000 1.055 96 V CA 0.152 62.484 62.300 0.055 0.000 0.930 96 V CB 0.945 32.793 31.823 0.042 0.000 1.031 96 V HN 0.402 nan 8.190 nan 0.000 0.479 97 R N 2.872 123.364 120.500 -0.012 0.000 2.508 97 R HA 0.307 4.647 4.340 0.000 0.000 0.300 97 R C -0.933 175.060 176.300 -0.512 0.000 0.970 97 R CA 0.078 55.993 56.100 -0.308 0.000 1.102 97 R CB 0.678 30.662 30.300 -0.527 0.000 1.246 97 R HN 0.664 nan 8.270 nan 0.000 0.539 98 Y N -1.426 118.929 120.300 0.092 0.000 2.562 98 Y HA 0.391 4.941 4.550 0.000 0.000 0.345 98 Y C -0.192 175.815 175.900 0.179 0.000 1.045 98 Y CA -1.345 56.844 58.100 0.149 0.000 1.028 98 Y CB 1.010 39.529 38.460 0.099 0.000 1.297 98 Y HN -0.104 nan 8.280 nan 0.000 0.463 99 H N 0.844 120.066 119.070 0.253 0.000 2.533 99 H HA 0.597 5.153 4.556 0.000 0.000 0.343 99 H C -0.556 174.876 175.328 0.173 0.000 1.160 99 H CA -0.757 55.422 56.048 0.219 0.000 1.218 99 H CB 1.279 31.150 29.762 0.181 0.000 1.566 99 H HN 0.527 nan 8.280 nan 0.000 0.522 100 I N 1.676 122.373 120.570 0.211 0.000 2.532 100 I HA 0.117 4.287 4.170 0.000 0.000 0.292 100 I C -0.230 175.956 176.117 0.115 0.000 1.014 100 I CA -0.725 60.647 61.300 0.121 0.000 1.340 100 I CB 1.193 39.213 38.000 0.033 0.000 1.422 100 I HN 0.154 nan 8.210 nan 0.000 0.528 101 V N 6.957 126.901 119.914 0.050 0.000 2.385 101 V HA 0.256 4.376 4.120 0.000 0.000 0.269 101 V C 0.425 176.500 176.094 -0.032 0.000 1.043 101 V CA -0.644 61.643 62.300 -0.021 0.000 0.906 101 V CB 0.611 32.339 31.823 -0.157 0.000 0.995 101 V HN 0.628 nan 8.190 nan 0.000 0.467 102 R N 3.623 124.128 120.500 0.009 0.000 2.438 102 R HA 0.489 4.829 4.340 0.000 0.000 0.287 102 R C 1.178 177.469 176.300 -0.016 0.000 1.077 102 R CA 0.485 56.602 56.100 0.029 0.000 1.034 102 R CB 0.763 31.130 30.300 0.112 0.000 0.993 102 R HN 1.049 nan 8.270 nan 0.000 0.459 103 G N 0.918 109.705 108.800 -0.022 0.000 2.179 103 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 103 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 103 G C -0.247 174.587 174.900 -0.111 0.000 0.990 103 G CA -0.324 44.748 45.100 -0.048 0.000 0.646 103 G HN 0.436 nan 8.290 nan 0.000 0.517 104 V N 0.782 120.603 119.914 -0.156 0.000 2.656 104 V HA 0.748 4.868 4.120 0.000 0.000 0.307 104 V C 0.784 176.752 176.094 -0.210 0.000 1.051 104 V CA -0.343 61.760 62.300 -0.327 0.000 0.893 104 V CB 0.998 32.489 31.823 -0.553 0.000 0.999 104 V HN 0.587 nan 8.190 nan 0.000 0.426 105 Y N 1.599 121.887 120.300 -0.020 0.000 2.910 105 Y HA -0.344 4.206 4.550 0.000 0.000 0.465 105 Y C 1.186 177.088 175.900 0.003 0.000 1.206 105 Y CA 0.610 58.706 58.100 -0.007 0.000 2.474 105 Y CB -0.754 37.702 38.460 -0.006 0.000 1.242 105 Y HN 0.636 nan 8.280 nan 0.000 0.634 106 D N 0.988 121.520 120.400 0.221 0.000 2.352 106 D HA 0.245 4.885 4.640 0.000 0.000 0.232 106 D C 0.166 176.524 176.300 0.098 0.000 1.055 106 D CA 1.079 55.151 54.000 0.120 0.000 0.891 106 D CB -0.329 40.527 40.800 0.093 0.000 0.897 106 D HN 0.561 nan 8.370 nan 0.000 0.529 107 A N 0.790 123.668 122.820 0.097 0.000 2.391 107 A HA 0.615 4.935 4.320 0.000 0.000 0.316 107 A C 0.606 178.221 177.584 0.052 0.000 1.381 107 A CA -0.580 51.499 52.037 0.071 0.000 0.998 107 A CB 0.105 19.138 19.000 0.054 0.000 1.147 107 A HN 0.142 nan 8.150 nan 0.000 0.545 108 A N 2.370 125.224 122.820 0.058 0.000 2.466 108 A HA 0.545 4.865 4.320 0.000 0.000 0.238 108 A C 0.968 178.581 177.584 0.048 0.000 1.074 108 A CA 0.384 52.447 52.037 0.044 0.000 0.774 108 A CB 0.038 19.062 19.000 0.040 0.000 1.015 108 A HN 1.457 nan 8.150 nan 0.000 0.498 109 G N -0.301 108.523 108.800 0.040 0.000 2.507 109 G HA2 0.459 4.419 3.960 0.000 0.000 0.271 109 G HA3 0.459 4.419 3.960 0.000 0.000 0.271 109 G C -0.013 174.920 174.900 0.054 0.000 1.189 109 G CA -0.502 44.632 45.100 0.057 0.000 0.859 109 G HN 0.862 nan 8.290 nan 0.000 0.542 110 V N 1.249 121.203 119.914 0.067 0.000 2.720 110 V HA -0.037 4.083 4.120 0.000 0.000 0.307 110 V C 0.793 176.887 176.094 0.000 0.000 1.071 110 V CA 0.569 62.874 62.300 0.009 0.000 1.199 110 V CB 0.257 32.034 31.823 -0.076 0.000 0.900 110 V HN 0.626 nan 8.190 nan 0.000 0.494 111 K N 3.865 124.258 120.400 -0.012 0.000 2.205 111 K HA 0.331 4.651 4.320 0.000 0.000 0.279 111 K C 0.243 176.831 176.600 -0.020 0.000 1.027 111 K CA -0.397 55.884 56.287 -0.010 0.000 0.932 111 K CB 0.667 33.161 32.500 -0.010 0.000 1.032 111 K HN 0.760 nan 8.250 nan 0.000 0.466 112 D N 0.190 120.583 120.400 -0.012 0.000 2.653 112 D HA -0.167 4.473 4.640 0.000 0.000 0.184 112 D C -0.267 176.024 176.300 -0.015 0.000 0.993 112 D CA 0.932 54.924 54.000 -0.013 0.000 1.027 112 D CB -0.352 40.437 40.800 -0.019 0.000 1.089 112 D HN 0.434 nan 8.370 nan 0.000 0.447 113 R N 1.094 121.583 120.500 -0.019 0.000 2.486 113 R HA 0.005 4.345 4.340 0.000 0.000 0.303 113 R C 1.338 177.646 176.300 0.013 0.000 0.958 113 R CA 0.823 56.914 56.100 -0.016 0.000 1.077 113 R CB 0.291 30.590 30.300 -0.003 0.000 0.921 113 R HN 0.351 nan 8.270 nan 0.000 0.406 114 K N 2.455 122.864 120.400 0.015 0.000 2.412 114 K HA 0.116 4.436 4.320 0.000 0.000 0.202 114 K C 0.764 177.385 176.600 0.034 0.000 1.102 114 K CA -0.003 56.297 56.287 0.022 0.000 1.027 114 K CB 0.872 33.379 32.500 0.012 0.000 0.931 114 K HN 0.374 nan 8.250 nan 0.000 0.557 115 K N 0.993 121.422 120.400 0.049 0.000 4.183 115 K HA 0.195 4.515 4.320 0.000 0.000 0.171 115 K C 0.584 177.235 176.600 0.085 0.000 1.146 115 K CA -0.028 56.295 56.287 0.060 0.000 1.795 115 K CB -0.204 32.331 32.500 0.058 0.000 2.483 115 K HN -0.232 nan 8.250 nan 0.000 0.523 116 S N 3.115 118.887 115.700 0.120 0.000 3.911 116 S HA 0.056 4.526 4.470 0.000 0.000 0.188 116 S C 0.936 175.641 174.600 0.176 0.000 1.147 116 S CA 0.133 58.404 58.200 0.120 0.000 0.961 116 S CB -0.546 62.731 63.200 0.129 0.000 1.582 116 S HN 0.247 nan 8.310 nan 0.000 0.458 117 R N 0.869 121.443 120.500 0.124 0.000 2.200 117 R HA 0.011 4.351 4.340 0.000 0.000 0.208 117 R C 2.501 178.838 176.300 0.061 0.000 1.033 117 R CA 0.749 56.929 56.100 0.134 0.000 1.000 117 R CB -0.371 29.980 30.300 0.085 0.000 0.906 117 R HN 0.512 nan 8.270 nan 0.000 0.462 118 S N 1.326 117.033 115.700 0.010 0.000 2.380 118 S HA -0.157 4.313 4.470 0.000 0.000 0.229 118 S C 0.555 175.111 174.600 -0.073 0.000 1.043 118 S CA 1.331 59.514 58.200 -0.028 0.000 1.038 118 S CB 0.026 63.206 63.200 -0.034 0.000 0.872 118 S HN 0.222 nan 8.310 nan 0.000 0.456 119 K N -0.578 119.733 120.400 -0.148 0.000 2.118 119 K HA 0.362 4.682 4.320 0.000 0.000 0.264 119 K C -0.257 176.158 176.600 -0.308 0.000 1.000 119 K CA -0.254 55.825 56.287 -0.348 0.000 0.929 119 K CB 0.385 32.535 32.500 -0.584 0.000 1.021 119 K HN 0.436 nan 8.250 nan 0.000 0.463 120 Y N -0.583 119.724 120.300 0.011 0.000 4.929 120 Y HA -0.239 4.311 4.550 0.000 0.000 0.252 120 Y C 1.038 176.937 175.900 -0.002 0.000 0.950 120 Y CA 0.082 58.191 58.100 0.014 0.000 1.935 120 Y CB -2.060 36.413 38.460 0.022 0.000 1.440 120 Y HN 1.079 nan 8.280 nan 0.000 0.567 121 G N 2.230 111.075 108.800 0.075 0.000 2.379 121 G HA2 -0.207 3.753 3.960 0.000 0.000 0.281 121 G HA3 -0.207 3.753 3.960 0.000 0.000 0.281 121 G C 0.296 175.222 174.900 0.044 0.000 0.855 121 G CA 1.181 46.299 45.100 0.029 0.000 1.105 121 G HN 1.027 nan 8.290 nan 0.000 0.482 122 T N -1.558 113.035 114.554 0.066 0.000 2.758 122 T HA 0.590 4.940 4.350 0.000 0.000 0.285 122 T C 0.558 175.277 174.700 0.031 0.000 0.981 122 T CA -1.038 61.090 62.100 0.048 0.000 0.965 122 T CB 1.807 70.710 68.868 0.057 0.000 0.927 122 T HN 0.265 nan 8.240 nan 0.000 0.448 123 K N 2.339 122.750 120.400 0.018 0.000 2.397 123 K HA 0.059 4.379 4.320 0.000 0.000 0.265 123 K C 0.433 177.041 176.600 0.014 0.000 0.982 123 K CA -0.355 55.938 56.287 0.011 0.000 0.931 123 K CB 0.442 32.946 32.500 0.006 0.000 0.943 123 K HN 0.768 nan 8.250 nan 0.000 0.501 124 K N 2.241 122.648 120.400 0.010 0.000 2.412 124 K HA 0.079 4.399 4.320 0.000 0.000 0.281 124 K C -2.316 174.290 176.600 0.009 0.000 1.027 124 K CA -0.881 55.413 56.287 0.011 0.000 0.989 124 K CB 0.021 32.526 32.500 0.008 0.000 0.935 124 K HN 0.185 nan 8.250 nan 0.000 0.475 125 P HA 0.021 nan 4.420 nan 0.000 0.269 125 P C -1.041 176.262 177.300 0.006 0.000 1.209 125 P CA -0.084 63.020 63.100 0.007 0.000 0.776 125 P CB 0.502 32.206 31.700 0.008 0.000 0.876 126 K N 2.117 122.519 120.400 0.004 0.000 3.006 126 K HA 0.037 4.357 4.320 0.000 0.000 0.262 126 K C 0.661 177.263 176.600 0.003 0.000 1.289 126 K CA 0.168 56.457 56.287 0.004 0.000 1.245 126 K CB -0.106 32.395 32.500 0.003 0.000 1.614 126 K HN 0.470 nan 8.250 nan 0.000 0.322 127 E N 0.629 120.831 120.200 0.004 0.000 2.152 127 E HA -0.137 4.213 4.350 0.000 0.000 0.192 127 E C 1.882 178.483 176.600 0.003 0.000 0.983 127 E CA 0.668 57.070 56.400 0.003 0.000 0.818 127 E CB 0.046 29.748 29.700 0.004 0.000 0.758 127 E HN 0.454 nan 8.360 nan 0.000 0.467 128 A N 1.651 124.473 122.820 0.003 0.000 2.186 128 A HA 0.004 4.324 4.320 0.000 0.000 0.219 128 A C 1.414 178.999 177.584 0.002 0.000 1.159 128 A CA 1.002 53.041 52.037 0.003 0.000 0.680 128 A CB -0.407 18.595 19.000 0.003 0.000 0.787 128 A HN 0.256 nan 8.150 nan 0.000 0.467 129 A N 0.000 122.821 122.820 0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.038 52.037 0.002 0.000 0.836 129 A CB 0.000 19.001 19.000 0.002 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486