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 3oas_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.372 176.300 0.120 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.456 32.600 -0.239 0.000 1.302 2 I N 2.222 122.878 120.570 0.144 0.000 2.244 2 I HA 0.124 4.294 4.170 0.000 0.000 0.231 2 I C 1.178 177.375 176.117 0.132 0.000 1.065 2 I CA 2.365 63.731 61.300 0.110 0.000 1.358 2 I CB -0.345 37.696 38.000 0.069 0.000 1.130 2 I HN 1.018 nan 8.210 nan 0.000 0.411 3 Q N 0.475 120.338 119.800 0.104 0.000 0.798 3 Q HA -0.202 4.138 4.340 0.000 0.000 0.128 3 Q C -0.535 175.476 176.000 0.018 0.000 1.137 3 Q CA 0.168 55.995 55.803 0.040 0.000 0.195 3 Q CB -1.266 27.501 28.738 0.050 0.000 5.513 3 Q HN 0.419 nan 8.270 nan 0.000 0.290 4 E N 1.848 122.041 120.200 -0.011 0.000 2.438 4 E HA -0.075 4.275 4.350 0.000 0.000 0.261 4 E C 0.264 176.866 176.600 0.002 0.000 1.103 4 E CA 0.639 57.033 56.400 -0.011 0.000 0.959 4 E CB 0.277 29.960 29.700 -0.028 0.000 0.958 4 E HN 0.517 nan 8.360 nan 0.000 0.447 5 Q N -0.677 119.124 119.800 0.002 0.000 1.437 5 Q HA -0.240 4.100 4.340 0.000 0.000 0.341 5 Q C -0.417 175.591 176.000 0.013 0.000 0.937 5 Q CA 1.484 57.291 55.803 0.006 0.000 0.776 5 Q CB -2.108 26.634 28.738 0.007 0.000 3.953 5 Q HN 0.881 nan 8.270 nan 0.000 0.583 6 T N -0.327 114.237 114.554 0.017 0.000 0.690 6 T HA -0.125 4.225 4.350 0.000 0.000 0.758 6 T C -0.151 174.558 174.700 0.015 0.000 0.990 6 T CA 0.709 62.822 62.100 0.021 0.000 3.999 6 T CB -0.524 68.363 68.868 0.031 0.000 2.259 6 T HN 0.434 nan 8.240 nan 0.000 0.391 7 M N 3.528 123.135 119.600 0.012 0.000 2.188 7 M HA 0.553 5.033 4.480 0.000 0.000 0.354 7 M C -0.428 175.876 176.300 0.007 0.000 1.342 7 M CA -0.349 54.956 55.300 0.007 0.000 1.117 7 M CB 0.282 32.884 32.600 0.004 0.000 1.670 7 M HN 0.549 nan 8.290 nan 0.000 0.466 8 L N 3.870 125.095 121.223 0.004 0.000 2.341 8 L HA 0.561 4.901 4.340 0.000 0.000 0.267 8 L C -0.183 176.684 176.870 -0.005 0.000 1.009 8 L CA -0.451 54.390 54.840 0.001 0.000 0.819 8 L CB 1.879 43.940 42.059 0.003 0.000 1.323 8 L HN 0.657 nan 8.230 nan 0.000 0.425 9 N N -0.423 118.271 118.700 -0.010 0.000 2.495 9 N HA 0.561 5.301 4.740 0.000 0.000 0.280 9 N C -1.219 174.282 175.510 -0.014 0.000 1.168 9 N CA -0.855 52.185 53.050 -0.017 0.000 0.978 9 N CB 1.979 40.452 38.487 -0.022 0.000 1.191 9 N HN 0.202 nan 8.380 nan 0.000 0.497 10 V N 1.493 121.397 119.914 -0.016 0.000 2.383 10 V HA 0.298 4.418 4.120 0.000 0.000 0.275 10 V C 0.554 176.666 176.094 0.030 0.000 1.036 10 V CA -0.163 62.139 62.300 0.004 0.000 0.889 10 V CB 0.884 32.710 31.823 0.005 0.000 0.985 10 V HN 0.930 nan 8.190 nan 0.000 0.459 11 A N 4.299 127.154 122.820 0.059 0.000 2.278 11 A HA 0.217 4.537 4.320 0.000 0.000 0.212 11 A C 0.550 178.280 177.584 0.244 0.000 1.213 11 A CA 0.144 52.253 52.037 0.121 0.000 0.840 11 A CB -0.461 18.562 19.000 0.037 0.000 0.866 11 A HN 0.861 nan 8.150 nan 0.000 0.489 12 D N -0.987 119.555 120.400 0.237 0.000 2.493 12 D HA 0.236 4.876 4.640 0.000 0.000 0.239 12 D C -0.522 176.023 176.300 0.409 0.000 1.049 12 D CA -0.873 53.298 54.000 0.286 0.000 1.008 12 D CB -0.052 40.824 40.800 0.127 0.000 1.398 12 D HN 0.366 nan 8.370 nan 0.000 0.513 13 N N -0.791 118.164 118.700 0.425 0.000 2.503 13 N HA 0.314 5.054 4.740 0.000 0.000 0.267 13 N C -0.479 175.118 175.510 0.145 0.000 1.214 13 N CA -0.631 52.628 53.050 0.348 0.000 0.959 13 N CB 0.870 39.561 38.487 0.340 0.000 1.142 13 N HN 0.492 nan 8.380 nan 0.000 0.455 14 S N 0.161 115.913 115.700 0.088 0.000 3.098 14 S HA -0.010 4.460 4.470 0.000 0.000 0.805 14 S C 0.693 175.313 174.600 0.033 0.000 0.883 14 S CA 0.740 58.967 58.200 0.045 0.000 1.384 14 S CB -1.378 61.849 63.200 0.045 0.000 1.040 14 S HN 1.574 nan 8.310 nan 0.000 0.525 15 G N 2.180 110.987 108.800 0.012 0.000 2.902 15 G HA2 0.451 4.411 3.960 0.000 0.000 0.215 15 G HA3 0.451 4.411 3.960 0.000 0.000 0.215 15 G C 0.577 175.472 174.900 -0.009 0.000 0.976 15 G CA 1.060 46.164 45.100 0.007 0.000 0.794 15 G HN 2.436 nan 8.290 nan 0.000 0.557 16 A N -0.209 122.596 122.820 -0.025 0.000 6.421 16 A HA -0.071 4.249 4.320 0.000 0.000 0.320 16 A C 1.106 178.666 177.584 -0.039 0.000 1.965 16 A CA 1.979 53.990 52.037 -0.042 0.000 0.917 16 A CB -0.921 18.060 19.000 -0.032 0.000 1.165 16 A HN 1.264 nan 8.150 nan 0.000 0.431 17 R N 0.460 120.935 120.500 -0.042 0.000 2.244 17 R HA 0.199 4.539 4.340 0.000 0.000 0.111 17 R C 0.290 176.577 176.300 -0.021 0.000 0.601 17 R CA 0.338 56.416 56.100 -0.036 0.000 1.800 17 R CB -0.146 30.132 30.300 -0.036 0.000 0.620 17 R HN 0.829 nan 8.270 nan 0.000 0.671 18 R N -0.149 120.341 120.500 -0.016 0.000 2.588 18 R HA -0.180 4.160 4.340 0.000 0.000 0.215 18 R C -1.158 175.138 176.300 -0.006 0.000 0.901 18 R CA 0.225 56.319 56.100 -0.010 0.000 0.881 18 R CB -0.926 29.368 30.300 -0.009 0.000 2.286 18 R HN 0.174 nan 8.270 nan 0.000 0.480 19 V N 5.411 125.323 119.914 -0.003 0.000 2.525 19 V HA 0.314 4.434 4.120 0.000 0.000 0.299 19 V C 0.152 176.248 176.094 0.003 0.000 1.034 19 V CA -0.638 61.663 62.300 0.001 0.000 0.863 19 V CB 1.869 33.694 31.823 0.004 0.000 0.999 19 V HN 0.577 nan 8.190 nan 0.000 0.423 20 M N 4.826 124.428 119.600 0.003 0.000 2.367 20 M HA 0.529 5.009 4.480 0.000 0.000 0.339 20 M C -0.245 176.059 176.300 0.006 0.000 1.177 20 M CA -0.219 55.083 55.300 0.005 0.000 1.068 20 M CB 1.213 33.815 32.600 0.003 0.000 1.602 20 M HN 0.787 nan 8.290 nan 0.000 0.457 21 C N 6.500 125.805 119.300 0.008 0.000 2.415 21 C HA 0.453 4.913 4.460 0.000 0.000 0.369 21 C C 1.163 176.154 174.990 0.002 0.000 1.279 21 C CA -0.503 58.520 59.018 0.008 0.000 1.886 21 C CB -1.280 26.468 27.740 0.013 0.000 2.468 21 C HN 0.994 nan 8.230 nan 0.000 0.553 22 I N 1.426 121.996 120.570 -0.001 0.000 4.323 22 I HA 0.507 4.677 4.170 0.000 0.000 0.328 22 I C 0.006 176.115 176.117 -0.014 0.000 1.310 22 I CA 0.143 61.439 61.300 -0.008 0.000 1.186 22 I CB -0.130 37.866 38.000 -0.006 0.000 1.130 22 I HN 0.382 nan 8.210 nan 0.000 0.411 23 K N 1.525 121.920 120.400 -0.009 0.000 2.616 23 K HA 0.404 4.724 4.320 0.000 0.000 0.255 23 K C -1.286 175.309 176.600 -0.007 0.000 0.995 23 K CA -0.385 55.893 56.287 -0.015 0.000 0.860 23 K CB 2.003 34.495 32.500 -0.014 0.000 1.264 23 K HN -0.040 nan 8.250 nan 0.000 0.451 24 V N 6.473 126.379 119.914 -0.014 0.000 2.341 24 V HA 0.186 4.306 4.120 0.000 0.000 0.248 24 V C 0.645 176.738 176.094 -0.001 0.000 1.107 24 V CA -0.598 61.700 62.300 -0.003 0.000 1.069 24 V CB -1.426 30.389 31.823 -0.013 0.000 1.177 24 V HN 0.574 nan 8.190 nan 0.000 0.492 25 L N 2.152 123.381 121.223 0.010 0.000 2.475 25 L HA 0.953 5.293 4.340 0.000 0.000 0.253 25 L C 1.209 178.092 176.870 0.022 0.000 1.198 25 L CA 0.252 55.100 54.840 0.014 0.000 0.814 25 L CB 0.038 42.107 42.059 0.017 0.000 1.134 25 L HN 0.615 nan 8.230 nan 0.000 0.478 26 G N -0.721 108.093 108.800 0.023 0.000 2.231 26 G HA2 0.037 3.997 3.960 0.000 0.000 0.206 26 G HA3 0.037 3.997 3.960 0.000 0.000 0.206 26 G C 0.176 175.092 174.900 0.027 0.000 0.996 26 G CA -0.344 44.774 45.100 0.029 0.000 0.645 26 G HN 1.342 nan 8.290 nan 0.000 0.498 27 G N -0.568 108.246 108.800 0.023 0.000 2.718 27 G HA2 0.599 4.559 3.960 0.000 0.000 0.295 27 G HA3 0.599 4.559 3.960 0.000 0.000 0.295 27 G C -0.562 174.356 174.900 0.031 0.000 1.421 27 G CA 0.474 45.591 45.100 0.027 0.000 0.902 27 G HN 0.894 nan 8.290 nan 0.000 0.501 28 S N 1.681 117.407 115.700 0.043 0.000 2.485 28 S HA 0.349 4.819 4.470 0.000 0.000 0.312 28 S C 0.443 175.127 174.600 0.138 0.000 1.102 28 S CA -0.210 58.029 58.200 0.064 0.000 1.066 28 S CB -0.055 63.176 63.200 0.052 0.000 1.102 28 S HN 0.927 nan 8.310 nan 0.000 0.519 29 H N 1.034 120.090 119.070 -0.024 0.000 2.973 29 H HA -0.127 4.429 4.556 0.000 0.000 0.285 29 H C 0.351 175.649 175.328 -0.050 0.000 1.277 29 H CA 0.558 56.585 56.048 -0.034 0.000 1.137 29 H CB -1.012 28.734 29.762 -0.027 0.000 1.326 29 H HN 0.620 nan 8.280 nan 0.000 0.398 30 R N -0.520 120.012 120.500 0.053 0.000 2.954 30 R HA 0.229 4.569 4.340 0.000 0.000 0.276 30 R C 1.637 177.885 176.300 -0.085 0.000 1.218 30 R CA 0.374 56.478 56.100 0.006 0.000 1.149 30 R CB 0.543 30.839 30.300 -0.007 0.000 1.112 30 R HN 0.232 nan 8.270 nan 0.000 0.577 31 R N -1.052 119.338 120.500 -0.183 0.000 3.901 31 R HA 0.168 4.508 4.340 0.000 0.000 0.145 31 R C -0.148 175.829 176.300 -0.537 0.000 1.166 31 R CA 0.598 56.389 56.100 -0.515 0.000 1.031 31 R CB -0.148 29.626 30.300 -0.877 0.000 1.380 31 R HN 0.391 nan 8.270 nan 0.000 0.464 32 Y N 0.241 120.553 120.300 0.021 0.000 2.528 32 Y HA 0.732 5.282 4.550 0.000 0.000 0.335 32 Y C 0.261 176.169 175.900 0.013 0.000 1.093 32 Y CA -1.207 56.902 58.100 0.015 0.000 1.134 32 Y CB 1.282 39.751 38.460 0.015 0.000 1.253 32 Y HN 0.174 nan 8.280 nan 0.000 0.478 33 A N 0.344 123.269 122.820 0.175 0.000 2.322 33 A HA 0.923 5.243 4.320 0.000 0.000 0.327 33 A C -0.245 177.389 177.584 0.083 0.000 1.134 33 A CA -0.365 51.730 52.037 0.096 0.000 0.831 33 A CB 1.017 20.054 19.000 0.062 0.000 1.288 33 A HN 1.109 nan 8.150 nan 0.000 0.472 34 G N -0.266 108.561 108.800 0.046 0.000 2.078 34 G HA2 0.609 4.569 3.960 0.000 0.000 0.297 34 G HA3 0.609 4.569 3.960 0.000 0.000 0.297 34 G C 0.073 174.971 174.900 -0.003 0.000 1.370 34 G CA 0.685 45.802 45.100 0.029 0.000 1.222 34 G HN 2.274 nan 8.290 nan 0.000 0.586 35 V N 0.808 120.713 119.914 -0.015 0.000 0.681 35 V HA -0.383 3.737 4.120 0.000 0.000 0.092 35 V C 2.545 178.561 176.094 -0.130 0.000 0.937 35 V CA 2.510 64.775 62.300 -0.058 0.000 3.130 35 V CB -1.480 30.328 31.823 -0.025 0.000 0.280 35 V HN 2.196 nan 8.190 nan 0.000 0.237 36 G N 2.092 110.795 108.800 -0.162 0.000 2.527 36 G HA2 -0.033 3.927 3.960 0.000 0.000 0.219 36 G HA3 -0.033 3.927 3.960 0.000 0.000 0.219 36 G C 0.283 175.064 174.900 -0.199 0.000 1.117 36 G CA 0.931 45.858 45.100 -0.289 0.000 0.759 36 G HN 0.953 nan 8.290 nan 0.000 0.556 37 D N 0.078 120.431 120.400 -0.078 0.000 2.382 37 D HA 0.250 4.890 4.640 0.000 0.000 0.245 37 D C 0.561 176.875 176.300 0.023 0.000 1.120 37 D CA 0.044 54.041 54.000 -0.006 0.000 0.890 37 D CB 1.536 42.345 40.800 0.016 0.000 1.201 37 D HN 0.041 nan 8.370 nan 0.000 0.433 38 I N 2.668 123.277 120.570 0.066 0.000 2.428 38 I HA 0.267 4.437 4.170 0.000 0.000 0.296 38 I C 0.060 176.208 176.117 0.052 0.000 0.985 38 I CA -0.682 60.668 61.300 0.083 0.000 1.260 38 I CB 1.097 39.164 38.000 0.112 0.000 1.389 38 I HN 0.063 nan 8.210 nan 0.000 0.484 39 I N 3.755 124.352 120.570 0.045 0.000 2.582 39 I HA 0.398 4.568 4.170 0.000 0.000 0.292 39 I C -0.378 175.754 176.117 0.026 0.000 1.066 39 I CA -1.240 60.078 61.300 0.030 0.000 1.053 39 I CB 1.371 39.386 38.000 0.026 0.000 1.241 39 I HN 0.419 nan 8.210 nan 0.000 0.421 40 K N 3.833 124.243 120.400 0.017 0.000 2.322 40 K HA 0.567 4.887 4.320 0.000 0.000 0.283 40 K C -1.144 175.462 176.600 0.010 0.000 1.042 40 K CA 0.052 56.346 56.287 0.012 0.000 0.958 40 K CB 0.467 32.970 32.500 0.006 0.000 0.984 40 K HN 0.545 nan 8.250 nan 0.000 0.473 41 I N 2.067 122.643 120.570 0.010 0.000 2.730 41 I HA 0.323 4.493 4.170 0.000 0.000 0.298 41 I C -0.791 175.329 176.117 0.006 0.000 1.089 41 I CA -0.188 61.118 61.300 0.009 0.000 1.041 41 I CB 2.644 40.652 38.000 0.013 0.000 1.235 41 I HN 0.543 nan 8.210 nan 0.000 0.423 42 T N 6.349 120.906 114.554 0.004 0.000 2.809 42 T HA 0.497 4.847 4.350 0.000 0.000 0.296 42 T C -0.106 174.595 174.700 0.002 0.000 1.015 42 T CA -0.364 61.737 62.100 0.002 0.000 0.954 42 T CB 0.357 69.225 68.868 0.000 0.000 0.950 42 T HN 0.162 nan 8.240 nan 0.000 0.450 43 I N 4.272 124.843 120.570 0.002 0.000 2.664 43 I HA 0.096 4.266 4.170 0.000 0.000 0.284 43 I C 1.144 177.260 176.117 -0.001 0.000 1.154 43 I CA 0.688 61.988 61.300 0.001 0.000 1.402 43 I CB 0.204 38.205 38.000 0.002 0.000 1.395 43 I HN 0.658 nan 8.210 nan 0.000 0.545 44 K N 4.240 124.639 120.400 -0.002 0.000 2.506 44 K HA 0.105 4.425 4.320 0.000 0.000 0.204 44 K C 0.646 177.242 176.600 -0.006 0.000 1.045 44 K CA -0.022 56.263 56.287 -0.004 0.000 1.074 44 K CB 1.124 33.622 32.500 -0.003 0.000 0.842 44 K HN 0.463 nan 8.250 nan 0.000 0.514 45 E N 0.643 120.839 120.200 -0.007 0.000 3.249 45 E HA 0.322 4.672 4.350 0.000 0.000 0.184 45 E C -0.907 175.686 176.600 -0.011 0.000 1.163 45 E CA 0.913 57.306 56.400 -0.011 0.000 1.353 45 E CB 0.619 30.309 29.700 -0.016 0.000 1.466 45 E HN 0.144 nan 8.360 nan 0.000 0.502 46 A N 0.181 122.995 122.820 -0.011 0.000 2.437 46 A HA -0.197 4.123 4.320 0.000 0.000 0.686 46 A C -0.287 177.290 177.584 -0.012 0.000 0.152 46 A CA 0.893 52.925 52.037 -0.009 0.000 0.079 46 A CB -1.389 17.608 19.000 -0.005 0.000 3.971 46 A HN 0.344 nan 8.150 nan 0.000 0.548 47 I N 4.662 125.225 120.570 -0.012 0.000 2.404 47 I HA 0.348 4.518 4.170 0.000 0.000 0.293 47 I C -0.780 175.333 176.117 -0.007 0.000 0.992 47 I CA -2.232 59.061 61.300 -0.013 0.000 1.149 47 I CB 1.846 39.835 38.000 -0.019 0.000 1.315 47 I HN 0.677 nan 8.210 nan 0.000 0.446 48 P HA -0.319 nan 4.420 nan 0.000 0.218 48 P C 0.969 178.268 177.300 -0.001 0.000 1.018 48 P CA 2.017 65.115 63.100 -0.004 0.000 1.016 48 P CB -0.186 31.511 31.700 -0.004 0.000 0.748 49 R N -0.429 120.071 120.500 0.000 0.000 2.213 49 R HA 0.212 4.552 4.340 0.000 0.000 0.198 49 R C 1.553 177.856 176.300 0.005 0.000 1.047 49 R CA 0.810 56.912 56.100 0.003 0.000 0.951 49 R CB -1.818 28.485 30.300 0.006 0.000 0.730 49 R HN 0.350 nan 8.270 nan 0.000 0.493 50 G N 0.131 108.936 108.800 0.008 0.000 2.806 50 G HA2 -0.337 3.623 3.960 0.000 0.000 0.236 50 G HA3 -0.337 3.623 3.960 0.000 0.000 0.236 50 G C -0.005 174.901 174.900 0.011 0.000 1.387 50 G CA 0.531 45.637 45.100 0.011 0.000 0.884 50 G HN 0.572 nan 8.290 nan 0.000 0.560 51 K N -1.490 118.918 120.400 0.013 0.000 2.424 51 K HA 0.444 4.764 4.320 0.000 0.000 0.198 51 K C 1.026 177.632 176.600 0.009 0.000 1.190 51 K CA 0.861 57.155 56.287 0.012 0.000 0.935 51 K CB 0.538 33.047 32.500 0.015 0.000 1.087 51 K HN 1.220 nan 8.250 nan 0.000 0.524 52 V N 1.141 121.060 119.914 0.009 0.000 2.555 52 V HA 0.509 4.629 4.120 0.000 0.000 0.302 52 V C -1.116 174.980 176.094 0.004 0.000 1.038 52 V CA -0.980 61.324 62.300 0.007 0.000 0.887 52 V CB 1.460 33.289 31.823 0.009 0.000 0.991 52 V HN 0.154 nan 8.190 nan 0.000 0.434 53 K N 3.485 123.886 120.400 0.003 0.000 2.166 53 K HA 0.571 4.891 4.320 0.000 0.000 0.245 53 K C -0.522 176.078 176.600 0.000 0.000 0.967 53 K CA -0.985 55.302 56.287 0.001 0.000 0.863 53 K CB 1.673 34.173 32.500 0.000 0.000 1.107 53 K HN 0.760 nan 8.250 nan 0.000 0.436 54 K N 0.753 121.152 120.400 -0.001 0.000 2.453 54 K HA 0.076 4.396 4.320 0.000 0.000 0.280 54 K C 0.546 177.145 176.600 -0.001 0.000 1.045 54 K CA 0.890 57.176 56.287 -0.002 0.000 1.059 54 K CB 0.103 32.601 32.500 -0.003 0.000 0.901 54 K HN 1.023 nan 8.250 nan 0.000 0.475 55 G N 2.292 111.091 108.800 -0.001 0.000 2.316 55 G HA2 -0.191 3.769 3.960 0.000 0.000 0.203 55 G HA3 -0.191 3.769 3.960 0.000 0.000 0.203 55 G C -0.554 174.346 174.900 0.000 0.000 0.999 55 G CA -0.221 44.879 45.100 -0.001 0.000 0.649 55 G HN 0.657 nan 8.290 nan 0.000 0.489 56 D N 0.721 121.121 120.400 0.001 0.000 2.458 56 D HA 0.322 4.962 4.640 0.000 0.000 0.243 56 D C 0.222 176.523 176.300 0.002 0.000 1.146 56 D CA 0.431 54.433 54.000 0.002 0.000 0.877 56 D CB 2.076 42.878 40.800 0.003 0.000 1.176 56 D HN 0.338 nan 8.370 nan 0.000 0.461 57 V N 5.978 125.894 119.914 0.002 0.000 2.220 57 V HA 0.294 4.415 4.120 0.000 0.000 0.265 57 V C -0.572 175.525 176.094 0.004 0.000 1.078 57 V CA -0.335 61.967 62.300 0.003 0.000 0.872 57 V CB -0.412 31.411 31.823 0.001 0.000 1.121 57 V HN 0.345 nan 8.190 nan 0.000 0.460 58 L N 5.415 126.642 121.223 0.006 0.000 2.303 58 L HA 0.654 4.994 4.340 0.000 0.000 0.266 58 L C 0.103 176.980 176.870 0.013 0.000 1.011 58 L CA -1.055 53.790 54.840 0.008 0.000 0.818 58 L CB 2.363 44.427 42.059 0.008 0.000 1.326 58 L HN 0.508 nan 8.230 nan 0.000 0.435 59 K N 1.018 121.428 120.400 0.015 0.000 2.098 59 K HA 0.872 5.192 4.320 0.000 0.000 0.244 59 K C -0.861 175.759 176.600 0.032 0.000 1.014 59 K CA -0.609 55.692 56.287 0.023 0.000 0.917 59 K CB 1.729 34.244 32.500 0.025 0.000 1.072 59 K HN 0.610 nan 8.250 nan 0.000 0.477 60 A N 0.346 123.193 122.820 0.044 0.000 2.610 60 A HA 0.473 4.793 4.320 0.000 0.000 0.291 60 A C -1.167 176.465 177.584 0.079 0.000 1.086 60 A CA -0.655 51.417 52.037 0.058 0.000 0.677 60 A CB 1.454 20.480 19.000 0.042 0.000 1.278 60 A HN 0.804 nan 8.150 nan 0.000 0.414 61 V N 0.030 120.008 119.914 0.107 0.000 2.483 61 V HA 0.763 4.883 4.120 0.000 0.000 0.295 61 V C 0.221 176.330 176.094 0.024 0.000 1.035 61 V CA -0.694 61.666 62.300 0.099 0.000 0.896 61 V CB 0.866 32.817 31.823 0.214 0.000 0.986 61 V HN 0.916 nan 8.190 nan 0.000 0.447 62 V N 4.347 124.254 119.914 -0.012 0.000 3.287 62 V HA 0.210 4.330 4.120 0.000 0.000 0.306 62 V C 1.078 177.123 176.094 -0.082 0.000 1.103 62 V CA 0.637 62.915 62.300 -0.037 0.000 1.159 62 V CB 1.166 32.972 31.823 -0.028 0.000 1.036 62 V HN 0.881 nan 8.190 nan 0.000 0.487 63 V N 1.683 121.533 119.914 -0.107 0.000 3.177 63 V HA 0.253 4.373 4.120 0.000 0.000 0.220 63 V C 0.373 176.301 176.094 -0.276 0.000 1.395 63 V CA 0.185 62.388 62.300 -0.163 0.000 1.317 63 V CB 0.679 32.420 31.823 -0.138 0.000 1.148 63 V HN 0.797 nan 8.190 nan 0.000 0.499 64 R N 0.960 121.269 120.500 -0.317 0.000 2.439 64 R HA 0.636 4.976 4.340 0.000 0.000 0.310 64 R C -0.793 175.438 176.300 -0.115 0.000 0.955 64 R CA -0.012 55.769 56.100 -0.531 0.000 0.853 64 R CB 1.925 31.752 30.300 -0.788 0.000 1.171 64 R HN 0.403 nan 8.270 nan 0.000 0.449 65 T N -0.493 114.136 114.554 0.125 0.000 2.918 65 T HA 0.279 4.629 4.350 0.000 0.000 0.286 65 T C 0.665 175.490 174.700 0.209 0.000 1.026 65 T CA -1.099 61.086 62.100 0.141 0.000 1.031 65 T CB 2.253 71.183 68.868 0.104 0.000 1.046 65 T HN 0.462 nan 8.240 nan 0.000 0.479 66 K N 0.200 120.667 120.400 0.113 0.000 2.487 66 K HA 0.091 4.411 4.320 0.000 0.000 0.192 66 K C 1.677 178.303 176.600 0.044 0.000 1.027 66 K CA 0.541 56.880 56.287 0.086 0.000 1.054 66 K CB 0.086 32.617 32.500 0.052 0.000 0.824 66 K HN 0.616 nan 8.250 nan 0.000 0.510 67 K N -0.568 119.855 120.400 0.039 0.000 2.367 67 K HA 0.065 4.385 4.320 0.000 0.000 0.195 67 K C 0.623 177.225 176.600 0.004 0.000 1.060 67 K CA 0.690 56.977 56.287 0.000 0.000 1.022 67 K CB 0.474 32.957 32.500 -0.028 0.000 0.894 67 K HN 0.213 nan 8.250 nan 0.000 0.540 68 G N 0.614 109.452 108.800 0.064 0.000 2.569 68 G HA2 -0.270 3.690 3.960 0.000 0.000 0.259 68 G HA3 -0.270 3.690 3.960 0.000 0.000 0.259 68 G C -0.521 174.406 174.900 0.044 0.000 1.263 68 G CA -0.157 44.989 45.100 0.077 0.000 0.928 68 G HN 0.174 nan 8.290 nan 0.000 0.572 69 V N 0.581 120.501 119.914 0.010 0.000 3.126 69 V HA 0.976 5.096 4.120 0.000 0.000 0.314 69 V C 0.131 176.208 176.094 -0.028 0.000 1.138 69 V CA -0.250 62.053 62.300 0.006 0.000 1.034 69 V CB 2.002 33.845 31.823 0.033 0.000 1.075 69 V HN 1.360 nan 8.190 nan 0.000 0.442 70 R N 0.833 121.321 120.500 -0.020 0.000 2.522 70 R HA 0.722 5.062 4.340 0.000 0.000 0.273 70 R C -0.637 175.654 176.300 -0.015 0.000 1.133 70 R CA -0.869 55.216 56.100 -0.025 0.000 0.969 70 R CB 2.156 32.439 30.300 -0.029 0.000 1.235 70 R HN 0.559 nan 8.270 nan 0.000 0.433 71 R N 2.061 122.553 120.500 -0.014 0.000 1.747 71 R HA 0.443 4.783 4.340 0.000 0.000 0.136 71 R C -1.028 175.267 176.300 -0.007 0.000 2.116 71 R CA 0.163 56.258 56.100 -0.008 0.000 1.739 71 R CB -1.041 29.257 30.300 -0.004 0.000 1.333 71 R HN 0.509 nan 8.270 nan 0.000 0.480 72 P HA 0.016 nan 4.420 nan 0.000 0.209 72 P C 0.161 177.456 177.300 -0.008 0.000 1.201 72 P CA 1.175 64.272 63.100 -0.006 0.000 0.911 72 P CB -0.272 31.426 31.700 -0.004 0.000 0.758 73 D N -1.230 119.164 120.400 -0.009 0.000 2.350 73 D HA -0.013 4.627 4.640 0.000 0.000 0.216 73 D C 1.406 177.698 176.300 -0.013 0.000 0.968 73 D CA 1.272 55.266 54.000 -0.010 0.000 0.894 73 D CB -0.843 39.950 40.800 -0.011 0.000 0.909 73 D HN 0.466 nan 8.370 nan 0.000 0.520 74 G N 0.556 109.347 108.800 -0.015 0.000 2.175 74 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 74 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 74 G C 0.343 175.228 174.900 -0.025 0.000 0.982 74 G CA 0.328 45.417 45.100 -0.019 0.000 0.641 74 G HN 0.752 nan 8.290 nan 0.000 0.527 75 S N -0.465 115.219 115.700 -0.025 0.000 2.549 75 S HA 0.562 5.032 4.470 0.000 0.000 0.286 75 S C 0.385 174.959 174.600 -0.043 0.000 1.314 75 S CA 0.074 58.254 58.200 -0.033 0.000 1.062 75 S CB 2.349 65.531 63.200 -0.030 0.000 0.865 75 S HN 1.085 nan 8.310 nan 0.000 0.498 76 V N 3.444 123.324 119.914 -0.057 0.000 2.769 76 V HA 0.546 4.666 4.120 0.000 0.000 0.312 76 V C 0.005 176.029 176.094 -0.117 0.000 1.058 76 V CA -0.980 61.273 62.300 -0.077 0.000 0.952 76 V CB 1.531 33.309 31.823 -0.075 0.000 1.019 76 V HN 0.910 nan 8.190 nan 0.000 0.445 77 I N 4.030 124.502 120.570 -0.164 0.000 2.439 77 I HA 0.598 4.768 4.170 0.000 0.000 0.283 77 I C -0.263 175.574 176.117 -0.467 0.000 1.023 77 I CA -0.597 60.521 61.300 -0.303 0.000 1.100 77 I CB 1.402 39.227 38.000 -0.293 0.000 1.238 77 I HN 0.698 nan 8.210 nan 0.000 0.445 78 R N 5.641 125.851 120.500 -0.483 0.000 2.534 78 R HA 0.704 5.044 4.340 0.000 0.000 0.301 78 R C -1.819 174.176 176.300 -0.509 0.000 0.961 78 R CA -0.480 55.363 56.100 -0.428 0.000 0.871 78 R CB 1.540 31.739 30.300 -0.168 0.000 1.170 78 R HN 0.292 nan 8.270 nan 0.000 0.446 79 F N 1.156 121.101 119.950 -0.008 0.000 2.403 79 F HA 0.320 4.847 4.527 0.000 0.000 0.326 79 F C 0.839 176.637 175.800 -0.004 0.000 1.081 79 F CA -0.996 57.002 58.000 -0.004 0.000 1.041 79 F CB 1.014 40.014 39.000 -0.001 0.000 1.234 79 F HN 0.530 nan 8.300 nan 0.000 0.503 80 D N 0.151 120.661 120.400 0.183 0.000 2.347 80 D HA 0.153 4.793 4.640 0.000 0.000 0.213 80 D C 0.803 177.157 176.300 0.089 0.000 0.985 80 D CA 0.509 54.567 54.000 0.097 0.000 0.879 80 D CB 0.048 40.887 40.800 0.064 0.000 0.919 80 D HN 0.596 nan 8.370 nan 0.000 0.526 81 G N -0.333 108.534 108.800 0.112 0.000 2.473 81 G HA2 0.357 4.317 3.960 0.000 0.000 0.321 81 G HA3 0.357 4.317 3.960 0.000 0.000 0.321 81 G C -0.501 174.428 174.900 0.048 0.000 1.200 81 G CA -0.677 44.460 45.100 0.060 0.000 0.963 81 G HN -0.169 nan 8.290 nan 0.000 0.483 82 N N 0.719 119.433 118.700 0.023 0.000 2.645 82 N HA 0.510 5.250 4.740 0.000 0.000 0.233 82 N C -0.033 175.468 175.510 -0.014 0.000 1.058 82 N CA -0.090 52.966 53.050 0.010 0.000 0.942 82 N CB 1.510 40.008 38.487 0.018 0.000 1.210 82 N HN 0.692 nan 8.380 nan 0.000 0.512 83 A N 0.707 123.498 122.820 -0.048 0.000 2.322 83 A HA 0.789 5.109 4.320 0.000 0.000 0.327 83 A C -0.370 177.184 177.584 -0.050 0.000 1.134 83 A CA -0.556 51.450 52.037 -0.051 0.000 0.831 83 A CB 1.360 20.316 19.000 -0.073 0.000 1.288 83 A HN 0.601 nan 8.150 nan 0.000 0.472 84 C N -0.745 118.539 119.300 -0.026 0.000 3.323 84 C HA 0.780 5.240 4.460 0.000 0.000 0.324 84 C C -1.448 173.548 174.990 0.011 0.000 1.428 84 C CA -0.184 58.828 59.018 -0.010 0.000 1.368 84 C CB 1.591 29.333 27.740 0.004 0.000 1.731 84 C HN 0.817 nan 8.230 nan 0.000 0.455 85 V N 3.527 123.458 119.914 0.030 0.000 2.569 85 V HA 0.394 4.514 4.120 0.000 0.000 0.301 85 V C -0.463 175.665 176.094 0.057 0.000 1.044 85 V CA -0.292 62.038 62.300 0.050 0.000 0.874 85 V CB 1.574 33.435 31.823 0.063 0.000 1.002 85 V HN 0.728 nan 8.190 nan 0.000 0.424 86 L N 6.334 127.585 121.223 0.047 0.000 2.410 86 L HA 0.510 4.850 4.340 0.000 0.000 0.273 86 L C -0.006 176.888 176.870 0.039 0.000 1.152 86 L CA 0.169 55.033 54.840 0.040 0.000 0.855 86 L CB 0.205 42.282 42.059 0.031 0.000 1.129 86 L HN 0.567 nan 8.230 nan 0.000 0.463 87 L N -0.205 121.038 121.223 0.034 0.000 2.283 87 L HA 0.636 4.976 4.340 0.000 0.000 0.259 87 L C 0.515 177.388 176.870 0.005 0.000 1.027 87 L CA -1.082 53.769 54.840 0.017 0.000 0.828 87 L CB 1.083 43.149 42.059 0.012 0.000 1.380 87 L HN 0.224 nan 8.230 nan 0.000 0.425 88 N N 1.282 119.977 118.700 -0.009 0.000 2.651 88 N HA -0.155 4.585 4.740 0.000 0.000 0.193 88 N C 0.859 176.363 175.510 -0.010 0.000 1.149 88 N CA 0.946 53.990 53.050 -0.011 0.000 0.933 88 N CB -0.706 37.770 38.487 -0.019 0.000 0.974 88 N HN 0.844 nan 8.380 nan 0.000 0.448 89 N N 0.604 119.300 118.700 -0.007 0.000 3.935 89 N HA -0.296 4.444 4.740 0.000 0.000 0.231 89 N C 0.563 176.067 175.510 -0.011 0.000 0.216 89 N CA 1.980 55.028 53.050 -0.003 0.000 3.198 89 N CB -1.655 36.832 38.487 -0.001 0.000 1.320 89 N HN 0.417 nan 8.380 nan 0.000 0.289 90 N N 0.591 119.283 118.700 -0.012 0.000 2.409 90 N HA 0.049 4.789 4.740 0.000 0.000 0.179 90 N C 0.808 176.302 175.510 -0.027 0.000 1.032 90 N CA 1.694 54.734 53.050 -0.016 0.000 0.898 90 N CB -0.458 38.021 38.487 -0.012 0.000 0.971 90 N HN 0.365 nan 8.380 nan 0.000 0.441 91 S N 0.215 115.897 115.700 -0.031 0.000 2.572 91 S HA 0.136 4.606 4.470 0.000 0.000 0.228 91 S C 0.074 174.636 174.600 -0.063 0.000 0.963 91 S CA -0.491 57.684 58.200 -0.041 0.000 0.939 91 S CB 0.531 63.712 63.200 -0.032 0.000 0.804 91 S HN 0.166 nan 8.310 nan 0.000 0.480 92 E N 1.163 121.321 120.200 -0.071 0.000 3.425 92 E HA -0.259 4.091 4.350 0.000 0.000 0.407 92 E C -0.280 176.258 176.600 -0.103 0.000 1.572 92 E CA 1.369 57.701 56.400 -0.114 0.000 1.556 92 E CB -1.232 28.348 29.700 -0.200 0.000 1.586 92 E HN 0.438 nan 8.360 nan 0.000 0.451 93 Q N 1.117 120.830 119.800 -0.145 0.000 2.972 93 Q HA -0.145 4.195 4.340 0.000 0.000 0.070 93 Q C -2.162 173.810 176.000 -0.047 0.000 1.567 93 Q CA 1.193 56.938 55.803 -0.096 0.000 0.386 93 Q CB -1.474 27.220 28.738 -0.072 0.000 0.612 93 Q HN 0.330 nan 8.270 nan 0.000 0.322 94 P HA -0.117 nan 4.420 nan 0.000 0.263 94 P C 0.958 178.261 177.300 0.005 0.000 1.162 94 P CA 0.417 63.524 63.100 0.010 0.000 0.758 94 P CB 0.498 32.214 31.700 0.026 0.000 0.773 95 I N 1.756 122.333 120.570 0.012 0.000 2.202 95 I HA -0.141 4.029 4.170 0.000 0.000 0.242 95 I C 1.853 177.979 176.117 0.016 0.000 1.091 95 I CA 1.476 62.783 61.300 0.011 0.000 1.368 95 I CB -0.661 37.348 38.000 0.015 0.000 1.058 95 I HN 0.475 nan 8.210 nan 0.000 0.410 96 G N -0.090 108.726 108.800 0.027 0.000 2.590 96 G HA2 0.154 4.114 3.960 0.000 0.000 0.276 96 G HA3 0.154 4.114 3.960 0.000 0.000 0.276 96 G C 0.316 175.225 174.900 0.015 0.000 1.337 96 G CA 0.546 45.667 45.100 0.035 0.000 1.030 96 G HN 0.358 nan 8.290 nan 0.000 0.534 97 T N -3.259 111.300 114.554 0.008 0.000 3.672 97 T HA 0.555 4.905 4.350 0.000 0.000 0.296 97 T C -0.019 174.646 174.700 -0.059 0.000 0.979 97 T CA -0.469 61.620 62.100 -0.018 0.000 1.013 97 T CB -0.009 68.852 68.868 -0.011 0.000 1.184 97 T HN 0.705 nan 8.240 nan 0.000 0.477 98 R N 0.466 120.909 120.500 -0.095 0.000 2.739 98 R HA 0.590 4.931 4.340 0.000 0.000 0.266 98 R C -2.151 173.945 176.300 -0.339 0.000 1.044 98 R CA -0.707 55.241 56.100 -0.253 0.000 0.885 98 R CB 1.159 31.250 30.300 -0.348 0.000 1.260 98 R HN 0.333 nan 8.270 nan 0.000 0.477 99 I N 2.998 123.291 120.570 -0.462 0.000 2.582 99 I HA 0.396 4.566 4.170 0.000 0.000 0.292 99 I C -0.945 174.892 176.117 -0.467 0.000 1.066 99 I CA -0.781 60.315 61.300 -0.340 0.000 1.053 99 I CB 1.925 39.851 38.000 -0.122 0.000 1.241 99 I HN 0.475 nan 8.210 nan 0.000 0.421 100 F N 3.990 123.931 119.950 -0.015 0.000 2.532 100 F HA 0.725 5.252 4.527 0.000 0.000 0.313 100 F C 0.663 176.450 175.800 -0.023 0.000 1.301 100 F CA -0.932 57.060 58.000 -0.014 0.000 1.154 100 F CB 0.942 39.936 39.000 -0.010 0.000 1.335 100 F HN 0.456 nan 8.300 nan 0.000 0.542 101 G N 0.616 109.472 108.800 0.094 0.000 2.519 101 G HA2 0.500 4.460 3.960 0.000 0.000 0.292 101 G HA3 0.500 4.460 3.960 0.000 0.000 0.292 101 G C -3.353 171.545 174.900 -0.003 0.000 1.507 101 G CA -1.269 43.855 45.100 0.039 0.000 0.806 101 G HN -0.128 nan 8.290 nan 0.000 0.523 102 P HA 0.339 nan 4.420 nan 0.000 0.270 102 P C 0.533 177.787 177.300 -0.077 0.000 1.223 102 P CA -0.008 63.114 63.100 0.037 0.000 0.785 102 P CB 1.413 33.229 31.700 0.194 0.000 0.923 103 V N -1.719 118.189 119.914 -0.010 0.000 6.976 103 V HA 0.816 4.936 4.120 0.000 0.000 0.265 103 V C 0.242 176.373 176.094 0.061 0.000 1.690 103 V CA 0.099 62.362 62.300 -0.061 0.000 0.585 103 V CB 0.387 32.191 31.823 -0.031 0.000 1.621 103 V HN 0.767 nan 8.190 nan 0.000 0.353 104 T N 0.407 114.997 114.554 0.061 0.000 4.063 104 T HA 0.197 4.547 4.350 0.000 0.000 0.430 104 T C 0.219 174.943 174.700 0.040 0.000 1.293 104 T CA -0.019 62.143 62.100 0.103 0.000 1.109 104 T CB 1.037 69.995 68.868 0.151 0.000 1.320 104 T HN 1.077 nan 8.240 nan 0.000 0.456 105 R N 2.428 122.952 120.500 0.039 0.000 2.395 105 R HA -0.020 4.320 4.340 0.000 0.000 0.203 105 R C 0.413 176.719 176.300 0.010 0.000 1.076 105 R CA 1.080 57.193 56.100 0.022 0.000 1.059 105 R CB -0.133 30.180 30.300 0.022 0.000 0.860 105 R HN 0.528 nan 8.270 nan 0.000 0.476 106 E N 1.104 121.307 120.200 0.005 0.000 2.482 106 E HA -0.017 4.333 4.350 0.000 0.000 0.196 106 E C 1.444 178.010 176.600 -0.057 0.000 1.047 106 E CA 0.651 57.042 56.400 -0.015 0.000 0.869 106 E CB 0.169 29.866 29.700 -0.005 0.000 0.836 106 E HN 0.622 nan 8.360 nan 0.000 0.520 107 L N -1.983 119.197 121.223 -0.072 0.000 3.135 107 L HA 0.384 4.724 4.340 0.000 0.000 0.279 107 L C 1.130 177.991 176.870 -0.014 0.000 1.200 107 L CA -0.238 54.515 54.840 -0.145 0.000 1.016 107 L CB 0.254 42.120 42.059 -0.322 0.000 1.391 107 L HN -0.078 nan 8.230 nan 0.000 0.588 108 R N 1.058 121.570 120.500 0.019 0.000 2.369 108 R HA 0.054 4.394 4.340 0.000 0.000 0.200 108 R C 0.426 176.772 176.300 0.076 0.000 1.046 108 R CA 0.628 56.760 56.100 0.054 0.000 1.057 108 R CB -0.774 29.548 30.300 0.035 0.000 0.888 108 R HN 0.540 nan 8.270 nan 0.000 0.474 109 S N 0.776 116.529 115.700 0.088 0.000 2.481 109 S HA 0.042 4.512 4.470 0.000 0.000 0.282 109 S C 0.287 174.979 174.600 0.152 0.000 1.243 109 S CA -0.344 57.920 58.200 0.107 0.000 1.078 109 S CB 0.881 64.140 63.200 0.100 0.000 0.916 109 S HN 0.533 nan 8.310 nan 0.000 0.495 110 E N 2.261 122.517 120.200 0.092 0.000 3.385 110 E HA -0.426 3.924 4.350 0.000 0.000 0.248 110 E C 1.766 178.399 176.600 0.055 0.000 1.077 110 E CA 2.377 58.815 56.400 0.064 0.000 1.827 110 E CB -0.824 28.903 29.700 0.046 0.000 1.724 110 E HN 0.958 nan 8.360 nan 0.000 0.326 111 K N 0.997 121.419 120.400 0.036 0.000 2.209 111 K HA -0.124 4.196 4.320 0.000 0.000 0.204 111 K C 1.677 178.161 176.600 -0.193 0.000 1.048 111 K CA 1.784 58.005 56.287 -0.109 0.000 0.940 111 K CB -0.270 32.100 32.500 -0.217 0.000 0.729 111 K HN 0.237 nan 8.250 nan 0.000 0.451 112 F N 1.111 121.061 119.950 -0.000 0.000 2.693 112 F HA 0.184 4.711 4.527 0.000 0.000 0.303 112 F C 1.978 177.776 175.800 -0.004 0.000 1.143 112 F CA -0.290 57.708 58.000 -0.002 0.000 1.389 112 F CB -0.133 38.867 39.000 -0.001 0.000 1.060 112 F HN -0.093 nan 8.300 nan 0.000 0.535 113 M N 0.804 120.465 119.600 0.101 0.000 2.106 113 M HA -0.257 4.223 4.480 0.000 0.000 0.259 113 M C 2.430 178.759 176.300 0.048 0.000 1.068 113 M CA 1.699 57.038 55.300 0.064 0.000 1.100 113 M CB -0.231 32.387 32.600 0.029 0.000 1.351 113 M HN -0.059 nan 8.290 nan 0.000 0.404 114 K N -0.009 120.408 120.400 0.027 0.000 2.152 114 K HA -0.112 4.208 4.320 0.000 0.000 0.206 114 K C 1.455 178.073 176.600 0.030 0.000 1.048 114 K CA 1.519 57.815 56.287 0.014 0.000 0.933 114 K CB -0.597 31.897 32.500 -0.009 0.000 0.721 114 K HN 0.350 nan 8.250 nan 0.000 0.447 115 I N 1.081 121.694 120.570 0.072 0.000 2.163 115 I HA -0.196 3.974 4.170 0.000 0.000 0.240 115 I C 1.985 178.124 176.117 0.037 0.000 1.081 115 I CA 1.174 62.516 61.300 0.070 0.000 1.353 115 I CB -0.388 37.691 38.000 0.131 0.000 1.054 115 I HN 0.286 nan 8.210 nan 0.000 0.407 116 I N -2.534 118.066 120.570 0.050 0.000 2.614 116 I HA -0.162 4.008 4.170 0.000 0.000 0.258 116 I C 2.329 178.455 176.117 0.014 0.000 1.189 116 I CA 1.070 62.388 61.300 0.029 0.000 1.462 116 I CB -0.806 37.216 38.000 0.037 0.000 1.092 116 I HN -0.011 nan 8.210 nan 0.000 0.442 117 S N 1.841 117.549 115.700 0.013 0.000 2.370 117 S HA 0.048 4.518 4.470 0.000 0.000 0.226 117 S C 1.095 175.687 174.600 -0.013 0.000 1.033 117 S CA 0.747 58.947 58.200 0.001 0.000 1.011 117 S CB -0.525 62.675 63.200 -0.001 0.000 0.852 117 S HN 0.333 nan 8.310 nan 0.000 0.457 118 L N 1.655 122.866 121.223 -0.021 0.000 2.410 118 L HA 0.177 4.517 4.340 0.000 0.000 0.273 118 L C 1.673 178.515 176.870 -0.047 0.000 1.144 118 L CA -0.412 54.401 54.840 -0.045 0.000 0.863 118 L CB 0.093 42.113 42.059 -0.065 0.000 1.140 118 L HN 0.181 nan 8.230 nan 0.000 0.463 119 A N 5.607 128.395 122.820 -0.053 0.000 1.883 119 A HA -0.260 4.060 4.320 0.000 0.000 0.232 119 A C -0.219 177.347 177.584 -0.030 0.000 1.671 119 A CA 2.073 54.086 52.037 -0.041 0.000 0.748 119 A CB -2.237 16.733 19.000 -0.050 0.000 0.850 119 A HN 0.828 nan 8.150 nan 0.000 0.488 120 P HA -0.237 nan 4.420 nan 0.000 0.255 120 P C 0.730 178.032 177.300 0.002 0.000 0.840 120 P CA 2.063 65.151 63.100 -0.020 0.000 1.096 120 P CB -0.196 31.489 31.700 -0.025 0.000 0.790 121 E N -2.746 117.462 120.200 0.014 0.000 2.429 121 E HA 0.321 4.671 4.350 0.000 0.000 0.141 121 E C -0.173 176.448 176.600 0.035 0.000 1.003 121 E CA -0.837 55.581 56.400 0.030 0.000 0.817 121 E CB 0.322 30.052 29.700 0.050 0.000 2.152 121 E HN -0.066 nan 8.360 nan 0.000 0.442 122 V N 0.000 119.946 119.914 0.053 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.332 62.300 0.053 0.000 1.235 122 V CB 0.000 31.871 31.823 0.080 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556