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 1iiz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KRFTRcGLVN ELRKQGFDEN LMRDWVcLVE NESARYTDKI ANVNKNGSRD DATA SEQUENCE YGLFQINDKY WcSKGSTPGK DcNVTcSQLL TDDITVASTc AKKIYKRTKF DATA SEQUENCE DAWSGWDNHc NHSNPDISSc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.469 176.600 -0.218 0.000 0.988 1 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 1 K CB 0.000 32.328 32.500 -0.286 0.000 1.064 2 R N 3.139 123.422 120.500 -0.362 0.000 2.476 2 R HA 0.368 4.708 4.340 -0.000 0.000 0.305 2 R C -1.126 174.926 176.300 -0.412 0.000 0.965 2 R CA -0.470 55.337 56.100 -0.488 0.000 0.867 2 R CB 0.565 30.383 30.300 -0.803 0.000 1.176 2 R HN 0.321 nan 8.270 nan 0.000 0.447 3 F N 1.400 121.199 119.950 -0.252 0.000 2.380 3 F HA 0.243 4.770 4.527 -0.001 0.000 0.325 3 F C 1.454 177.147 175.800 -0.179 0.000 1.136 3 F CA 0.006 57.896 58.000 -0.184 0.000 1.171 3 F CB 1.123 40.021 39.000 -0.169 0.000 1.230 3 F HN 0.473 nan 8.300 nan 0.000 0.554 4 T N -1.599 112.999 114.554 0.072 0.000 2.810 4 T HA 0.303 4.653 4.350 -0.000 0.000 0.277 4 T C 1.178 175.884 174.700 0.009 0.000 0.973 4 T CA -0.720 61.383 62.100 0.004 0.000 0.949 4 T CB 1.092 69.955 68.868 -0.008 0.000 1.075 4 T HN 0.611 nan 8.240 nan 0.000 0.537 5 R N -0.658 119.830 120.500 -0.019 0.000 2.073 5 R HA -0.039 4.300 4.340 -0.000 0.000 0.234 5 R C 2.295 178.573 176.300 -0.036 0.000 1.134 5 R CA 1.853 57.933 56.100 -0.033 0.000 0.952 5 R CB -1.108 29.174 30.300 -0.031 0.000 0.850 5 R HN 0.779 nan 8.270 nan 0.000 0.433 6 c N -0.609 117.979 118.600 -0.020 0.000 2.467 6 c HA 0.178 4.748 4.570 -0.000 0.000 0.279 6 c C 2.574 176.659 174.090 -0.009 0.000 1.347 6 c CA 0.631 56.948 56.329 -0.020 0.000 1.748 6 c CB -0.948 41.555 42.510 -0.012 0.000 1.977 6 c HN 0.796 nan 8.230 nan 0.000 0.501 7 G N 0.396 109.216 108.800 0.033 0.000 2.432 7 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 7 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 7 G C 1.515 176.465 174.900 0.084 0.000 1.135 7 G CA 0.834 46.000 45.100 0.110 0.000 0.767 7 G HN 0.468 nan 8.290 nan 0.000 0.550 8 L N 0.544 121.729 121.223 -0.063 0.000 2.044 8 L HA 0.156 4.495 4.340 -0.000 0.000 0.205 8 L C 2.751 179.421 176.870 -0.334 0.000 1.075 8 L CA 1.458 56.054 54.840 -0.406 0.000 0.747 8 L CB -0.647 41.193 42.059 -0.365 0.000 0.903 8 L HN 0.055 nan 8.230 nan 0.000 0.435 9 V N 0.226 120.027 119.914 -0.189 0.000 2.332 9 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 9 V C 2.219 178.231 176.094 -0.136 0.000 1.055 9 V CA 2.476 64.685 62.300 -0.152 0.000 1.038 9 V CB -0.586 31.187 31.823 -0.083 0.000 0.651 9 V HN 0.693 nan 8.190 nan 0.000 0.450 10 N N -0.638 118.004 118.700 -0.097 0.000 2.069 10 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 10 N C 1.866 177.326 175.510 -0.083 0.000 1.031 10 N CA 1.511 54.524 53.050 -0.061 0.000 0.852 10 N CB -0.190 38.287 38.487 -0.018 0.000 1.018 10 N HN 0.471 nan 8.380 nan 0.000 0.423 11 E N 1.434 121.552 120.200 -0.137 0.000 2.051 11 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 11 E C 2.243 178.717 176.600 -0.210 0.000 0.991 11 E CA 0.733 57.035 56.400 -0.164 0.000 0.799 11 E CB -0.323 29.187 29.700 -0.317 0.000 0.748 11 E HN 0.375 nan 8.360 nan 0.000 0.449 12 L N 0.429 121.441 121.223 -0.351 0.000 2.079 12 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 12 L C 2.650 179.437 176.870 -0.137 0.000 1.081 12 L CA 1.214 55.776 54.840 -0.463 0.000 0.752 12 L CB -0.459 41.194 42.059 -0.677 0.000 0.896 12 L HN 0.055 nan 8.230 nan 0.000 0.433 13 R N 0.335 120.778 120.500 -0.095 0.000 2.075 13 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 13 R C 2.279 178.582 176.300 0.005 0.000 1.126 13 R CA 1.170 57.260 56.100 -0.018 0.000 0.963 13 R CB -0.298 29.988 30.300 -0.024 0.000 0.858 13 R HN 0.305 nan 8.270 nan 0.000 0.435 14 K N 0.770 121.164 120.400 -0.010 0.000 2.148 14 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 14 K C 1.858 178.474 176.600 0.027 0.000 1.050 14 K CA 1.101 57.391 56.287 0.006 0.000 0.942 14 K CB 0.232 32.734 32.500 0.002 0.000 0.724 14 K HN 0.010 nan 8.250 nan 0.000 0.446 15 Q N -0.614 119.220 119.800 0.056 0.000 2.482 15 Q HA 0.028 4.368 4.340 -0.000 0.000 0.209 15 Q C 0.800 176.861 176.000 0.102 0.000 0.961 15 Q CA 1.044 56.917 55.803 0.116 0.000 0.945 15 Q CB 0.824 29.703 28.738 0.236 0.000 1.012 15 Q HN 0.628 nan 8.270 nan 0.000 0.515 16 G N 0.638 109.488 108.800 0.083 0.000 2.132 16 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 16 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 16 G C -0.224 174.657 174.900 -0.032 0.000 0.989 16 G CA -0.296 44.807 45.100 0.006 0.000 0.676 16 G HN 0.230 nan 8.290 nan 0.000 0.522 17 F N 1.279 121.108 119.950 -0.201 0.000 2.518 17 F HA 0.377 4.904 4.527 -0.000 0.000 0.359 17 F C 1.075 176.803 175.800 -0.120 0.000 1.118 17 F CA -0.301 57.535 58.000 -0.273 0.000 1.287 17 F CB 0.606 39.300 39.000 -0.510 0.000 1.132 17 F HN 0.136 nan 8.300 nan 0.000 0.587 18 D N 2.545 122.993 120.400 0.080 0.000 2.451 18 D HA -0.072 4.568 4.640 -0.000 0.000 0.254 18 D C 1.228 177.619 176.300 0.153 0.000 1.204 18 D CA 0.257 54.319 54.000 0.104 0.000 0.896 18 D CB 0.629 41.490 40.800 0.100 0.000 1.136 18 D HN 0.540 nan 8.370 nan 0.000 0.499 19 E N 3.526 123.786 120.200 0.101 0.000 2.147 19 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 19 E C 1.292 177.953 176.600 0.102 0.000 1.005 19 E CA 1.765 58.220 56.400 0.092 0.000 0.810 19 E CB -0.148 29.587 29.700 0.058 0.000 0.736 19 E HN 0.697 nan 8.360 nan 0.000 0.460 20 N N -0.107 118.654 118.700 0.101 0.000 2.521 20 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 20 N C 1.353 176.934 175.510 0.118 0.000 1.146 20 N CA 0.498 53.605 53.050 0.095 0.000 0.893 20 N CB 0.052 38.588 38.487 0.082 0.000 0.975 20 N HN 0.304 nan 8.380 nan 0.000 0.451 21 L N -0.505 120.820 121.223 0.171 0.000 2.664 21 L HA 0.220 4.560 4.340 -0.000 0.000 0.233 21 L C 2.115 179.138 176.870 0.256 0.000 1.113 21 L CA -0.209 54.742 54.840 0.186 0.000 0.896 21 L CB -0.081 42.109 42.059 0.219 0.000 1.163 21 L HN -0.075 nan 8.230 nan 0.000 0.497 22 M N 0.585 120.343 119.600 0.264 0.000 2.226 22 M HA -0.296 4.184 4.480 -0.000 0.000 0.257 22 M C 2.320 178.697 176.300 0.129 0.000 1.070 22 M CA 2.121 57.551 55.300 0.217 0.000 1.087 22 M CB -0.894 31.771 32.600 0.109 0.000 1.278 22 M HN 0.222 nan 8.290 nan 0.000 0.426 23 R N -0.322 120.216 120.500 0.063 0.000 2.127 23 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 23 R C 1.732 178.021 176.300 -0.019 0.000 1.134 23 R CA 1.712 57.824 56.100 0.019 0.000 0.975 23 R CB -0.421 29.887 30.300 0.013 0.000 0.865 23 R HN 0.509 nan 8.270 nan 0.000 0.447 24 D N -0.742 119.614 120.400 -0.073 0.000 2.117 24 D HA -0.147 4.492 4.640 -0.000 0.000 0.198 24 D C 1.421 177.498 176.300 -0.372 0.000 0.982 24 D CA 1.062 54.905 54.000 -0.262 0.000 0.828 24 D CB -0.054 40.409 40.800 -0.562 0.000 0.967 24 D HN 0.243 nan 8.370 nan 0.000 0.464 25 W N 0.562 121.737 121.300 -0.209 0.000 2.355 25 W HA -0.157 4.502 4.660 -0.001 0.000 0.309 25 W C 2.328 178.746 176.519 -0.168 0.000 1.206 25 W CA 0.359 57.605 57.345 -0.166 0.000 1.284 25 W CB -0.625 28.770 29.460 -0.108 0.000 1.145 25 W HN -0.163 nan 8.180 nan 0.000 0.502 26 V N -0.360 119.604 119.914 0.083 0.000 2.332 26 V HA -0.389 3.731 4.120 -0.000 0.000 0.248 26 V C 2.186 178.264 176.094 -0.027 0.000 1.055 26 V CA 1.779 64.071 62.300 -0.014 0.000 1.038 26 V CB -1.366 30.440 31.823 -0.028 0.000 0.651 26 V HN 0.470 nan 8.190 nan 0.000 0.450 27 c N -0.360 118.223 118.600 -0.029 0.000 2.436 27 c HA -0.142 4.428 4.570 -0.000 0.000 0.277 27 c C 2.636 176.719 174.090 -0.011 0.000 1.241 27 c CA 1.337 57.647 56.329 -0.032 0.000 1.721 27 c CB -1.004 41.475 42.510 -0.052 0.000 2.043 27 c HN 0.584 nan 8.230 nan 0.000 0.472 28 L N 1.152 122.377 121.223 0.003 0.000 1.971 28 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 28 L C 2.548 179.415 176.870 -0.005 0.000 1.072 28 L CA 2.486 57.337 54.840 0.018 0.000 0.758 28 L CB -1.109 40.865 42.059 -0.141 0.000 0.889 28 L HN 0.311 nan 8.230 nan 0.000 0.433 29 V N -0.009 119.894 119.914 -0.018 0.000 2.255 29 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 29 V C 2.534 178.599 176.094 -0.049 0.000 1.051 29 V CA 2.219 64.480 62.300 -0.065 0.000 1.018 29 V CB -0.821 30.911 31.823 -0.151 0.000 0.641 29 V HN 0.539 nan 8.190 nan 0.000 0.445 30 E N 0.187 120.358 120.200 -0.047 0.000 2.209 30 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 30 E C 1.676 178.252 176.600 -0.040 0.000 0.993 30 E CA 1.555 57.931 56.400 -0.041 0.000 0.819 30 E CB -0.225 29.448 29.700 -0.045 0.000 0.745 30 E HN 0.681 nan 8.360 nan 0.000 0.477 31 N N -0.314 118.363 118.700 -0.039 0.000 2.299 31 N HA -0.021 4.719 4.740 -0.000 0.000 0.187 31 N C 1.256 176.763 175.510 -0.004 0.000 1.099 31 N CA 0.212 53.215 53.050 -0.078 0.000 0.867 31 N CB 0.528 38.957 38.487 -0.097 0.000 0.974 31 N HN 0.020 nan 8.380 nan 0.000 0.477 32 E N -0.465 119.763 120.200 0.046 0.000 2.132 32 E HA 0.112 4.462 4.350 -0.000 0.000 0.193 32 E C 1.116 177.769 176.600 0.088 0.000 0.951 32 E CA 0.884 57.349 56.400 0.107 0.000 0.843 32 E CB 0.172 29.960 29.700 0.147 0.000 0.807 32 E HN 0.328 nan 8.360 nan 0.000 0.467 33 S N -1.181 114.558 115.700 0.064 0.000 2.733 33 S HA 0.486 4.956 4.470 -0.000 0.000 0.247 33 S C 0.979 175.676 174.600 0.162 0.000 1.043 33 S CA 0.451 58.710 58.200 0.098 0.000 1.066 33 S CB 1.045 64.294 63.200 0.081 0.000 1.045 33 S HN 0.193 nan 8.310 nan 0.000 0.586 34 A N 2.246 125.124 122.820 0.096 0.000 2.832 34 A HA -0.257 4.062 4.320 -0.000 0.000 0.280 34 A C 1.110 178.721 177.584 0.044 0.000 1.464 34 A CA 1.185 53.286 52.037 0.108 0.000 0.804 34 A CB -2.446 16.684 19.000 0.216 0.000 1.020 34 A HN 0.822 nan 8.150 nan 0.000 0.563 35 R N -4.878 115.620 120.500 -0.004 0.000 3.936 35 R HA -0.233 4.107 4.340 -0.000 0.000 0.366 35 R C -0.713 175.543 176.300 -0.074 0.000 1.158 35 R CA 1.600 57.665 56.100 -0.058 0.000 0.969 35 R CB -2.324 27.926 30.300 -0.084 0.000 1.504 35 R HN 0.777 nan 8.270 nan 0.000 0.538 36 Y N 0.489 120.803 120.300 0.024 0.000 2.327 36 Y HA 0.090 4.641 4.550 0.001 0.000 0.336 36 Y C 2.100 178.015 175.900 0.025 0.000 1.035 36 Y CA 0.413 58.525 58.100 0.020 0.000 1.165 36 Y CB 1.345 39.808 38.460 0.004 0.000 1.181 36 Y HN 0.108 nan 8.280 nan 0.000 0.494 37 T N -3.008 111.646 114.554 0.168 0.000 2.985 37 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 37 T C 0.866 175.646 174.700 0.132 0.000 1.076 37 T CA 1.245 63.422 62.100 0.127 0.000 1.135 37 T CB -0.072 68.865 68.868 0.114 0.000 0.890 37 T HN 0.683 nan 8.240 nan 0.000 0.480 38 D N 0.143 120.630 120.400 0.146 0.000 2.369 38 D HA 0.134 4.774 4.640 -0.000 0.000 0.211 38 D C 0.572 176.933 176.300 0.101 0.000 1.077 38 D CA -0.394 53.678 54.000 0.120 0.000 0.842 38 D CB -0.224 40.632 40.800 0.092 0.000 0.947 38 D HN 0.321 nan 8.370 nan 0.000 0.509 39 K N 1.479 121.939 120.400 0.101 0.000 2.489 39 K HA 0.144 4.464 4.320 -0.000 0.000 0.278 39 K C -0.446 176.178 176.600 0.039 0.000 1.000 39 K CA -0.243 56.066 56.287 0.036 0.000 1.012 39 K CB 0.344 32.871 32.500 0.046 0.000 0.903 39 K HN 0.293 nan 8.250 nan 0.000 0.485 40 I N 3.713 124.271 120.570 -0.020 0.000 2.476 40 I HA 0.422 4.591 4.170 -0.000 0.000 0.281 40 I C -0.567 175.476 176.117 -0.124 0.000 1.040 40 I CA -0.669 60.571 61.300 -0.101 0.000 1.094 40 I CB 1.275 39.224 38.000 -0.086 0.000 1.219 40 I HN 0.899 nan 8.210 nan 0.000 0.450 41 A N 6.182 128.922 122.820 -0.133 0.000 2.536 41 A HA 0.172 4.492 4.320 -0.000 0.000 0.234 41 A C 0.074 177.599 177.584 -0.098 0.000 1.076 41 A CA 0.024 52.010 52.037 -0.085 0.000 0.769 41 A CB 0.052 19.022 19.000 -0.050 0.000 1.020 41 A HN 0.835 nan 8.150 nan 0.000 0.508 42 N N -0.213 118.455 118.700 -0.054 0.000 2.513 42 N HA 0.256 4.996 4.740 -0.000 0.000 0.274 42 N C -0.066 175.420 175.510 -0.039 0.000 1.189 42 N CA -0.307 52.717 53.050 -0.044 0.000 0.975 42 N CB 1.053 39.526 38.487 -0.025 0.000 1.157 42 N HN 0.385 nan 8.380 nan 0.000 0.465 43 V N 2.946 122.840 119.914 -0.033 0.000 2.752 43 V HA -0.126 3.994 4.120 -0.000 0.000 0.306 43 V C 0.977 177.064 176.094 -0.011 0.000 1.099 43 V CA 0.246 62.532 62.300 -0.023 0.000 1.240 43 V CB -0.267 31.549 31.823 -0.012 0.000 0.887 43 V HN 0.577 nan 8.190 nan 0.000 0.499 44 N N 4.254 122.949 118.700 -0.008 0.000 2.405 44 N HA 0.251 4.991 4.740 -0.000 0.000 0.269 44 N C 1.060 176.570 175.510 -0.000 0.000 1.249 44 N CA -0.715 52.336 53.050 0.001 0.000 0.974 44 N CB 0.721 39.212 38.487 0.005 0.000 1.204 44 N HN 0.469 nan 8.380 nan 0.000 0.565 45 K N 0.537 120.939 120.400 0.003 0.000 2.015 45 K HA -0.171 4.148 4.320 -0.000 0.000 0.216 45 K C 0.478 177.075 176.600 -0.004 0.000 1.052 45 K CA 1.317 57.605 56.287 0.002 0.000 0.937 45 K CB -0.407 32.096 32.500 0.005 0.000 0.719 45 K HN 0.690 nan 8.250 nan 0.000 0.446 46 N N -0.054 118.640 118.700 -0.011 0.000 2.497 46 N HA 0.049 4.789 4.740 -0.000 0.000 0.271 46 N C 0.779 176.278 175.510 -0.020 0.000 1.142 46 N CA -0.083 52.955 53.050 -0.021 0.000 0.965 46 N CB 1.154 39.618 38.487 -0.038 0.000 1.077 46 N HN 0.074 nan 8.380 nan 0.000 0.462 47 G N 1.376 110.167 108.800 -0.015 0.000 2.773 47 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.208 47 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.208 47 G C 0.667 175.565 174.900 -0.003 0.000 1.154 47 G CA 0.469 45.565 45.100 -0.007 0.000 0.769 47 G HN 0.780 nan 8.290 nan 0.000 0.555 48 S N -0.683 115.008 115.700 -0.014 0.000 2.603 48 S HA 0.661 5.131 4.470 -0.000 0.000 0.268 48 S C 0.291 174.890 174.600 -0.002 0.000 1.317 48 S CA -0.614 57.585 58.200 -0.002 0.000 1.012 48 S CB 1.855 65.035 63.200 -0.033 0.000 0.926 48 S HN 0.276 nan 8.310 nan 0.000 0.539 49 R N 0.558 121.062 120.500 0.007 0.000 2.888 49 R HA 0.520 4.860 4.340 -0.000 0.000 0.264 49 R C -1.502 174.721 176.300 -0.128 0.000 1.045 49 R CA -0.782 55.248 56.100 -0.117 0.000 0.962 49 R CB 1.318 31.458 30.300 -0.267 0.000 1.210 49 R HN 0.705 nan 8.270 nan 0.000 0.479 50 D N 0.909 121.174 120.400 -0.225 0.000 2.362 50 D HA 0.371 5.010 4.640 -0.000 0.000 0.247 50 D C -0.863 175.295 176.300 -0.237 0.000 1.050 50 D CA -0.143 53.818 54.000 -0.065 0.000 0.839 50 D CB 1.543 42.385 40.800 0.069 0.000 1.283 50 D HN 0.256 nan 8.370 nan 0.000 0.477 51 Y N 0.218 120.622 120.300 0.172 0.000 2.429 51 Y HA 0.478 5.029 4.550 0.000 0.000 0.342 51 Y C 1.289 177.292 175.900 0.173 0.000 1.004 51 Y CA -0.346 57.846 58.100 0.153 0.000 1.075 51 Y CB 1.962 40.509 38.460 0.144 0.000 1.214 51 Y HN 0.628 nan 8.280 nan 0.000 0.455 52 G N 2.045 111.016 108.800 0.285 0.000 2.622 52 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.272 52 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.272 52 G C 0.782 175.758 174.900 0.127 0.000 1.308 52 G CA 0.031 45.251 45.100 0.200 0.000 0.919 52 G HN 0.757 nan 8.290 nan 0.000 0.565 53 L N -1.197 120.030 121.223 0.008 0.000 2.089 53 L HA -0.079 4.260 4.340 -0.000 0.000 0.213 53 L C 2.528 179.203 176.870 -0.324 0.000 1.079 53 L CA 2.758 57.462 54.840 -0.227 0.000 0.758 53 L CB -0.749 41.020 42.059 -0.483 0.000 0.891 53 L HN 0.545 nan 8.230 nan 0.000 0.433 54 F N -0.666 119.369 119.950 0.141 0.000 2.727 54 F HA 0.171 4.698 4.527 0.000 0.000 0.302 54 F C 0.929 176.938 175.800 0.348 0.000 1.097 54 F CA -0.733 57.365 58.000 0.164 0.000 1.330 54 F CB -0.121 39.007 39.000 0.213 0.000 1.084 54 F HN 0.067 nan 8.300 nan 0.000 0.578 55 Q N 1.304 121.353 119.800 0.415 0.000 2.437 55 Q HA -0.208 4.132 4.340 -0.000 0.000 0.354 55 Q C -0.339 175.967 176.000 0.509 0.000 1.402 55 Q CA 0.671 56.712 55.803 0.397 0.000 1.020 55 Q CB -1.656 27.296 28.738 0.357 0.000 1.220 55 Q HN 0.472 nan 8.270 nan 0.000 0.368 56 I N 1.146 122.001 120.570 0.475 0.000 2.352 56 I HA 0.110 4.279 4.170 -0.000 0.000 0.290 56 I C 1.311 177.664 176.117 0.394 0.000 1.036 56 I CA -0.179 61.355 61.300 0.391 0.000 1.336 56 I CB 0.731 38.924 38.000 0.321 0.000 1.407 56 I HN 0.213 nan 8.210 nan 0.000 0.497 57 N N 5.086 124.008 118.700 0.371 0.000 2.458 57 N HA -0.063 4.677 4.740 -0.000 0.000 0.258 57 N C 0.274 176.020 175.510 0.395 0.000 1.219 57 N CA -0.293 52.961 53.050 0.340 0.000 0.902 57 N CB 0.922 39.554 38.487 0.241 0.000 1.076 57 N HN 0.610 nan 8.380 nan 0.000 0.455 58 D N 2.604 123.180 120.400 0.294 0.000 2.336 58 D HA -0.051 4.589 4.640 -0.000 0.000 0.229 58 D C 1.185 177.515 176.300 0.050 0.000 1.061 58 D CA 0.530 54.673 54.000 0.239 0.000 0.875 58 D CB 0.147 41.146 40.800 0.332 0.000 0.904 58 D HN 0.414 nan 8.370 nan 0.000 0.525 59 K N -0.463 119.875 120.400 -0.103 0.000 2.062 59 K HA -0.100 4.219 4.320 -0.000 0.000 0.205 59 K C 0.379 176.699 176.600 -0.466 0.000 1.051 59 K CA 0.976 57.030 56.287 -0.388 0.000 0.941 59 K CB 0.085 32.162 32.500 -0.706 0.000 0.719 59 K HN 0.209 nan 8.250 nan 0.000 0.440 60 Y N -2.883 117.214 120.300 -0.338 0.000 2.563 60 Y HA 0.137 4.687 4.550 0.000 0.000 0.250 60 Y C 0.980 176.563 175.900 -0.530 0.000 1.126 60 Y CA -0.838 56.905 58.100 -0.596 0.000 1.231 60 Y CB -0.042 37.775 38.460 -1.072 0.000 1.288 60 Y HN 0.101 nan 8.280 nan 0.000 0.537 61 W N -0.729 120.659 121.300 0.146 0.000 3.033 61 W HA 0.290 4.949 4.660 -0.001 0.000 0.250 61 W C 0.425 176.990 176.519 0.077 0.000 1.105 61 W CA 0.134 57.546 57.345 0.112 0.000 1.655 61 W CB 0.158 29.690 29.460 0.120 0.000 1.001 61 W HN -0.042 nan 8.180 nan 0.000 0.653 62 c N -0.920 117.856 118.600 0.293 0.000 2.779 62 c HA 0.794 5.363 4.570 -0.000 0.000 0.314 62 c C 0.346 174.476 174.090 0.066 0.000 1.231 62 c CA -1.137 55.277 56.329 0.143 0.000 1.652 62 c CB 0.971 43.529 42.510 0.079 0.000 2.198 62 c HN 0.063 nan 8.230 nan 0.000 0.483 63 S N 0.412 116.126 115.700 0.024 0.000 2.545 63 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 63 S C 0.820 175.402 174.600 -0.030 0.000 1.299 63 S CA -0.447 57.757 58.200 0.006 0.000 1.048 63 S CB 0.523 63.728 63.200 0.008 0.000 0.938 63 S HN 0.841 nan 8.310 nan 0.000 0.496 64 K N 3.079 123.475 120.400 -0.007 0.000 2.314 64 K HA 0.148 4.468 4.320 -0.000 0.000 0.198 64 K C 0.960 177.558 176.600 -0.003 0.000 1.045 64 K CA 0.458 56.742 56.287 -0.005 0.000 0.988 64 K CB 0.138 32.663 32.500 0.042 0.000 0.783 64 K HN 0.617 nan 8.250 nan 0.000 0.484 65 G N 0.760 109.561 108.800 0.001 0.000 2.800 65 G HA2 0.235 4.195 3.960 -0.000 0.000 0.340 65 G HA3 0.235 4.195 3.960 -0.000 0.000 0.340 65 G C 0.258 175.159 174.900 0.001 0.000 1.089 65 G CA -0.464 44.638 45.100 0.004 0.000 1.144 65 G HN 0.055 nan 8.290 nan 0.000 0.461 66 S N 1.208 116.907 115.700 -0.002 0.000 2.338 66 S HA -0.289 4.181 4.470 -0.000 0.000 0.243 66 S C 1.287 175.888 174.600 0.001 0.000 1.354 66 S CA 2.195 60.395 58.200 -0.001 0.000 1.754 66 S CB -1.222 61.980 63.200 0.004 0.000 2.425 66 S HN 0.685 nan 8.310 nan 0.000 0.669 67 T N 4.028 118.584 114.554 0.003 0.000 2.806 67 T HA 0.456 4.805 4.350 -0.000 0.000 0.290 67 T C -2.571 172.134 174.700 0.008 0.000 0.966 67 T CA -1.246 60.858 62.100 0.006 0.000 1.060 67 T CB 1.159 70.031 68.868 0.008 0.000 0.927 67 T HN -0.013 nan 8.240 nan 0.000 0.485 68 P HA -0.053 nan 4.420 nan 0.000 0.257 68 P C 0.909 178.225 177.300 0.026 0.000 1.144 68 P CA 0.486 63.597 63.100 0.019 0.000 0.761 68 P CB 0.061 31.774 31.700 0.020 0.000 0.734 69 G N 3.791 112.611 108.800 0.034 0.000 2.347 69 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.426 69 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.426 69 G C 0.743 175.677 174.900 0.058 0.000 1.302 69 G CA 0.117 45.246 45.100 0.049 0.000 1.226 69 G HN 0.353 nan 8.290 nan 0.000 0.684 70 K N -0.576 119.869 120.400 0.076 0.000 3.031 70 K HA 0.155 4.475 4.320 -0.000 0.000 0.165 70 K C 2.134 178.789 176.600 0.093 0.000 1.137 70 K CA 0.539 56.864 56.287 0.064 0.000 1.375 70 K CB -0.511 32.015 32.500 0.045 0.000 1.914 70 K HN 0.302 nan 8.250 nan 0.000 0.490 71 D N 0.097 120.563 120.400 0.110 0.000 2.190 71 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 71 D C 1.500 177.946 176.300 0.242 0.000 0.992 71 D CA 1.141 55.244 54.000 0.172 0.000 0.854 71 D CB -0.304 40.611 40.800 0.191 0.000 0.936 71 D HN 0.214 nan 8.370 nan 0.000 0.462 72 c N 0.355 119.123 118.600 0.280 0.000 2.697 72 c HA 0.102 4.672 4.570 -0.000 0.000 0.267 72 c C 0.986 175.146 174.090 0.116 0.000 1.278 72 c CA -0.437 56.008 56.329 0.193 0.000 1.708 72 c CB -1.677 40.950 42.510 0.196 0.000 1.860 72 c HN 0.478 nan 8.230 nan 0.000 0.589 73 N N 0.423 119.185 118.700 0.103 0.000 2.740 73 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 73 N C -0.473 175.070 175.510 0.056 0.000 1.062 73 N CA 0.581 53.670 53.050 0.065 0.000 0.704 73 N CB -0.724 37.793 38.487 0.050 0.000 0.968 73 N HN 0.522 nan 8.380 nan 0.000 0.547 74 V N -3.762 116.190 119.914 0.063 0.000 3.188 74 V HA 0.653 4.773 4.120 -0.000 0.000 0.305 74 V C 0.354 176.464 176.094 0.028 0.000 1.232 74 V CA -0.706 61.621 62.300 0.045 0.000 1.043 74 V CB 1.741 33.596 31.823 0.053 0.000 1.068 74 V HN 0.029 nan 8.190 nan 0.000 0.439 75 T N 0.720 115.275 114.554 0.002 0.000 2.909 75 T HA 0.258 4.608 4.350 -0.000 0.000 0.289 75 T C 1.027 175.673 174.700 -0.090 0.000 1.005 75 T CA 0.248 62.327 62.100 -0.036 0.000 1.084 75 T CB 1.210 70.059 68.868 -0.032 0.000 0.975 75 T HN 0.948 nan 8.240 nan 0.000 0.509 76 c N 1.579 120.054 118.600 -0.209 0.000 2.422 76 c HA -0.054 4.515 4.570 -0.000 0.000 0.279 76 c C 2.972 176.825 174.090 -0.394 0.000 1.305 76 c CA 0.497 56.545 56.329 -0.468 0.000 1.757 76 c CB -1.098 40.743 42.510 -1.114 0.000 1.962 76 c HN 0.935 nan 8.230 nan 0.000 0.499 77 S N 0.195 115.756 115.700 -0.232 0.000 2.442 77 S HA -0.193 4.277 4.470 -0.000 0.000 0.236 77 S C 1.842 176.431 174.600 -0.018 0.000 1.007 77 S CA 1.126 59.274 58.200 -0.086 0.000 0.965 77 S CB -0.329 62.849 63.200 -0.037 0.000 0.773 77 S HN 0.703 nan 8.310 nan 0.000 0.504 78 Q N 0.094 119.883 119.800 -0.019 0.000 2.369 78 Q HA 0.123 4.463 4.340 -0.000 0.000 0.206 78 Q C 0.951 176.986 176.000 0.059 0.000 0.963 78 Q CA 0.622 56.439 55.803 0.023 0.000 0.894 78 Q CB -0.062 28.690 28.738 0.024 0.000 0.965 78 Q HN 0.495 nan 8.270 nan 0.000 0.475 79 L N 0.357 121.618 121.223 0.064 0.000 2.688 79 L HA 0.125 4.465 4.340 -0.000 0.000 0.234 79 L C 0.876 177.844 176.870 0.164 0.000 1.192 79 L CA 0.121 55.044 54.840 0.138 0.000 0.984 79 L CB 0.218 42.384 42.059 0.179 0.000 1.232 79 L HN 0.177 nan 8.230 nan 0.000 0.465 80 L N -1.109 120.190 121.223 0.127 0.000 3.086 80 L HA 0.156 4.496 4.340 -0.000 0.000 0.274 80 L C 1.086 178.015 176.870 0.099 0.000 1.184 80 L CA -0.100 54.821 54.840 0.135 0.000 1.002 80 L CB 0.527 42.674 42.059 0.147 0.000 1.383 80 L HN 0.237 nan 8.230 nan 0.000 0.582 81 T N -4.380 110.225 114.554 0.086 0.000 2.766 81 T HA 0.095 4.445 4.350 -0.000 0.000 0.295 81 T C 0.697 175.436 174.700 0.065 0.000 1.024 81 T CA -0.434 61.706 62.100 0.066 0.000 1.018 81 T CB 1.428 70.331 68.868 0.059 0.000 1.002 81 T HN -0.105 nan 8.240 nan 0.000 0.532 82 D N 0.109 120.533 120.400 0.040 0.000 2.149 82 D HA 0.031 4.670 4.640 -0.000 0.000 0.201 82 D C 0.494 176.825 176.300 0.051 0.000 0.972 82 D CA 0.993 55.002 54.000 0.016 0.000 0.835 82 D CB -0.288 40.499 40.800 -0.022 0.000 0.966 82 D HN 0.793 nan 8.370 nan 0.000 0.476 83 D N -0.014 120.421 120.400 0.059 0.000 2.312 83 D HA 0.049 4.688 4.640 -0.000 0.000 0.252 83 D C 0.922 177.285 176.300 0.105 0.000 1.150 83 D CA -0.253 53.795 54.000 0.080 0.000 0.870 83 D CB 0.500 41.334 40.800 0.058 0.000 1.153 83 D HN 0.186 nan 8.370 nan 0.000 0.457 84 I N 0.576 121.226 120.570 0.133 0.000 3.891 84 I HA 0.164 4.334 4.170 -0.000 0.000 0.331 84 I C 0.907 177.117 176.117 0.155 0.000 1.406 84 I CA -0.521 60.869 61.300 0.149 0.000 1.139 84 I CB 0.075 38.157 38.000 0.137 0.000 1.056 84 I HN 0.159 nan 8.210 nan 0.000 0.399 85 T N 1.320 115.942 114.554 0.113 0.000 2.684 85 T HA -0.139 4.210 4.350 -0.000 0.000 0.267 85 T C 2.004 176.756 174.700 0.087 0.000 1.036 85 T CA 1.963 64.118 62.100 0.092 0.000 1.148 85 T CB -0.216 68.688 68.868 0.060 0.000 0.863 85 T HN 0.327 nan 8.240 nan 0.000 0.436 86 V N 1.618 121.585 119.914 0.088 0.000 2.307 86 V HA -0.129 3.990 4.120 -0.000 0.000 0.245 86 V C 2.904 179.062 176.094 0.106 0.000 1.045 86 V CA 1.613 63.959 62.300 0.078 0.000 1.024 86 V CB -1.236 30.630 31.823 0.071 0.000 0.651 86 V HN 0.532 nan 8.190 nan 0.000 0.449 87 A N -0.183 122.743 122.820 0.176 0.000 1.940 87 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 87 A C 2.468 180.192 177.584 0.235 0.000 1.176 87 A CA 2.308 54.512 52.037 0.278 0.000 0.631 87 A CB -0.644 18.604 19.000 0.414 0.000 0.814 87 A HN 0.533 nan 8.150 nan 0.000 0.446 88 S N -0.148 115.699 115.700 0.245 0.000 2.348 88 S HA -0.170 4.300 4.470 -0.000 0.000 0.221 88 S C 2.285 176.772 174.600 -0.187 0.000 1.033 88 S CA 2.006 60.270 58.200 0.106 0.000 1.010 88 S CB -0.908 62.454 63.200 0.269 0.000 0.891 88 S HN 0.908 nan 8.310 nan 0.000 0.442 89 T N -0.397 114.092 114.554 -0.108 0.000 2.803 89 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 89 T C 2.032 176.646 174.700 -0.144 0.000 1.052 89 T CA 1.404 63.415 62.100 -0.148 0.000 1.136 89 T CB -1.191 67.634 68.868 -0.072 0.000 0.864 89 T HN 0.462 nan 8.240 nan 0.000 0.467 90 c N 1.712 120.254 118.600 -0.096 0.000 2.476 90 c HA 0.378 4.947 4.570 -0.000 0.000 0.278 90 c C 3.332 177.311 174.090 -0.185 0.000 1.274 90 c CA 0.628 56.901 56.329 -0.092 0.000 1.713 90 c CB -1.649 40.856 42.510 -0.008 0.000 2.039 90 c HN 0.703 nan 8.230 nan 0.000 0.484 91 A N 0.441 123.098 122.820 -0.272 0.000 1.940 91 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 91 A C 2.201 179.712 177.584 -0.121 0.000 1.176 91 A CA 1.971 53.819 52.037 -0.315 0.000 0.631 91 A CB -0.582 17.680 19.000 -1.231 0.000 0.814 91 A HN 0.787 nan 8.150 nan 0.000 0.446 92 K N -0.502 119.715 120.400 -0.306 0.000 2.025 92 K HA -0.153 4.166 4.320 -0.000 0.000 0.207 92 K C 2.178 178.743 176.600 -0.057 0.000 1.049 92 K CA 1.573 57.726 56.287 -0.222 0.000 0.933 92 K CB -0.154 32.093 32.500 -0.422 0.000 0.714 92 K HN 0.453 nan 8.250 nan 0.000 0.438 93 K N 1.696 122.030 120.400 -0.109 0.000 2.074 93 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 93 K C 1.796 178.337 176.600 -0.098 0.000 1.048 93 K CA 1.363 57.605 56.287 -0.074 0.000 0.926 93 K CB -0.153 32.313 32.500 -0.057 0.000 0.713 93 K HN 0.085 nan 8.250 nan 0.000 0.444 94 I N -0.336 120.101 120.570 -0.221 0.000 2.252 94 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 94 I C 2.170 178.232 176.117 -0.092 0.000 1.102 94 I CA 1.141 62.224 61.300 -0.361 0.000 1.385 94 I CB -0.399 37.236 38.000 -0.608 0.000 1.064 94 I HN 0.207 nan 8.210 nan 0.000 0.414 95 Y N 2.586 122.872 120.300 -0.024 0.000 2.181 95 Y HA -0.229 4.320 4.550 -0.001 0.000 0.288 95 Y C 2.401 178.209 175.900 -0.153 0.000 1.146 95 Y CA 1.523 59.553 58.100 -0.116 0.000 1.164 95 Y CB -0.112 38.287 38.460 -0.101 0.000 0.982 95 Y HN -0.039 nan 8.280 nan 0.000 0.515 96 K N 0.598 120.933 120.400 -0.108 0.000 2.281 96 K HA -0.162 4.157 4.320 -0.000 0.000 0.203 96 K C 1.922 178.401 176.600 -0.201 0.000 1.046 96 K CA 1.601 57.794 56.287 -0.157 0.000 0.938 96 K CB -0.297 32.176 32.500 -0.045 0.000 0.737 96 K HN 0.503 nan 8.250 nan 0.000 0.458 97 R N -0.594 119.811 120.500 -0.159 0.000 2.087 97 R HA 0.026 4.366 4.340 -0.000 0.000 0.213 97 R C 1.889 178.097 176.300 -0.154 0.000 1.137 97 R CA 1.208 57.246 56.100 -0.104 0.000 1.022 97 R CB -0.091 30.230 30.300 0.035 0.000 0.920 97 R HN 0.095 nan 8.270 nan 0.000 0.451 98 T N 0.195 114.642 114.554 -0.178 0.000 3.132 98 T HA 0.218 4.567 4.350 -0.000 0.000 0.274 98 T C -0.328 174.190 174.700 -0.303 0.000 1.011 98 T CA -0.241 61.749 62.100 -0.182 0.000 0.899 98 T CB 0.017 68.834 68.868 -0.086 0.000 1.089 98 T HN 0.021 nan 8.240 nan 0.000 0.543 99 K N 0.320 120.366 120.400 -0.591 0.000 1.882 99 K HA -0.228 4.092 4.320 -0.000 0.000 0.199 99 K C 0.290 176.609 176.600 -0.467 0.000 1.562 99 K CA 2.348 58.071 56.287 -0.940 0.000 0.515 99 K CB -1.568 30.565 32.500 -0.611 0.000 0.682 99 K HN 0.298 nan 8.250 nan 0.000 0.843 100 F N 0.836 120.650 119.950 -0.227 0.000 2.727 100 F HA 0.144 4.671 4.527 -0.000 0.000 0.302 100 F C 1.407 177.197 175.800 -0.017 0.000 1.097 100 F CA -0.031 57.813 58.000 -0.260 0.000 1.330 100 F CB 0.298 38.338 39.000 -1.601 0.000 1.084 100 F HN 0.286 nan 8.300 nan 0.000 0.578 101 D N 0.999 121.443 120.400 0.073 0.000 2.311 101 D HA -0.168 4.472 4.640 -0.000 0.000 0.212 101 D C 2.232 178.602 176.300 0.117 0.000 0.972 101 D CA 1.056 55.154 54.000 0.163 0.000 0.887 101 D CB -0.004 40.840 40.800 0.074 0.000 0.915 101 D HN 0.351 nan 8.370 nan 0.000 0.497 102 A N 0.637 123.439 122.820 -0.030 0.000 1.929 102 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 102 A C 0.940 178.396 177.584 -0.213 0.000 1.176 102 A CA 0.448 52.323 52.037 -0.271 0.000 0.628 102 A CB -0.249 18.272 19.000 -0.799 0.000 0.816 102 A HN 0.186 nan 8.150 nan 0.000 0.444 103 W N 0.543 121.978 121.300 0.225 0.000 2.357 103 W HA 0.363 5.023 4.660 -0.001 0.000 0.317 103 W C 1.170 177.869 176.519 0.299 0.000 1.101 103 W CA -0.382 57.121 57.345 0.264 0.000 1.380 103 W CB 0.816 30.453 29.460 0.295 0.000 1.266 103 W HN 0.329 nan 8.180 nan 0.000 0.419 104 S N 2.947 118.874 115.700 0.380 0.000 2.400 104 S HA -0.129 4.340 4.470 -0.000 0.000 0.232 104 S C 2.020 176.809 174.600 0.314 0.000 1.025 104 S CA 2.065 60.440 58.200 0.291 0.000 0.993 104 S CB -0.087 63.234 63.200 0.202 0.000 0.808 104 S HN 0.633 nan 8.310 nan 0.000 0.478 105 G N -0.549 108.474 108.800 0.371 0.000 2.418 105 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 105 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 105 G C 1.131 176.226 174.900 0.326 0.000 1.158 105 G CA 0.851 46.154 45.100 0.339 0.000 0.771 105 G HN 0.696 nan 8.290 nan 0.000 0.545 106 W N 1.373 122.791 121.300 0.195 0.000 2.409 106 W HA 0.035 4.695 4.660 -0.001 0.000 0.299 106 W C 1.797 178.357 176.519 0.068 0.000 1.203 106 W CA 1.245 58.639 57.345 0.081 0.000 1.298 106 W CB 0.140 29.640 29.460 0.067 0.000 1.127 106 W HN 0.121 nan 8.180 nan 0.000 0.528 107 D N -0.317 120.241 120.400 0.263 0.000 2.263 107 D HA -0.195 4.445 4.640 -0.000 0.000 0.208 107 D C 1.757 177.960 176.300 -0.161 0.000 0.971 107 D CA 1.161 55.183 54.000 0.037 0.000 0.867 107 D CB -0.344 40.600 40.800 0.240 0.000 0.929 107 D HN 0.235 nan 8.370 nan 0.000 0.492 108 N N -0.601 118.035 118.700 -0.108 0.000 2.499 108 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 108 N C 0.736 175.991 175.510 -0.426 0.000 1.034 108 N CA 0.657 53.566 53.050 -0.236 0.000 0.882 108 N CB 0.230 38.605 38.487 -0.186 0.000 1.125 108 N HN 0.193 nan 8.380 nan 0.000 0.436 109 H N -1.686 117.293 119.070 -0.151 0.000 2.652 109 H HA 0.386 4.941 4.556 -0.001 0.000 0.274 109 H C 0.250 175.428 175.328 -0.250 0.000 1.021 109 H CA -0.045 55.916 56.048 -0.145 0.000 1.187 109 H CB 0.373 30.092 29.762 -0.072 0.000 1.505 109 H HN 0.158 nan 8.280 nan 0.000 0.530 110 c N 0.579 118.930 118.600 -0.415 0.000 2.741 110 c HA 0.284 4.853 4.570 -0.000 0.000 0.267 110 c C 1.193 174.824 174.090 -0.765 0.000 1.549 110 c CA -0.515 55.455 56.329 -0.598 0.000 1.772 110 c CB -0.649 41.343 42.510 -0.864 0.000 2.962 110 c HN 0.531 nan 8.230 nan 0.000 0.514 111 N N 0.740 119.041 118.700 -0.664 0.000 2.236 111 N HA 0.063 4.803 4.740 -0.000 0.000 0.196 111 N C -0.441 174.583 175.510 -0.810 0.000 1.114 111 N CA 0.492 53.091 53.050 -0.752 0.000 0.859 111 N CB 0.112 38.126 38.487 -0.789 0.000 0.982 111 N HN 0.680 nan 8.380 nan 0.000 0.493 112 H N -0.713 118.257 119.070 -0.168 0.000 2.607 112 H HA 0.267 4.822 4.556 -0.001 0.000 0.248 112 H C -0.611 174.669 175.328 -0.080 0.000 1.355 112 H CA -0.338 55.650 56.048 -0.101 0.000 1.524 112 H CB 0.723 30.433 29.762 -0.086 0.000 1.563 112 H HN -0.089 nan 8.280 nan 0.000 0.509 113 S N 2.705 118.406 115.700 0.001 0.000 3.393 113 S HA -0.192 4.278 4.470 -0.000 0.000 0.857 113 S C 0.014 174.601 174.600 -0.022 0.000 1.163 113 S CA 0.084 58.282 58.200 -0.004 0.000 0.985 113 S CB -0.085 63.125 63.200 0.017 0.000 0.687 113 S HN 0.812 nan 8.310 nan 0.000 0.270 114 N N 4.534 123.220 118.700 -0.023 0.000 2.643 114 N HA 0.649 5.389 4.740 -0.000 0.000 0.305 114 N C -2.549 172.953 175.510 -0.014 0.000 1.283 114 N CA -1.183 51.850 53.050 -0.027 0.000 0.946 114 N CB -0.174 38.296 38.487 -0.028 0.000 1.149 114 N HN 0.554 nan 8.380 nan 0.000 0.600 115 P HA 0.123 nan 4.420 nan 0.000 0.276 115 P C -1.083 176.213 177.300 -0.008 0.000 1.252 115 P CA -0.226 62.867 63.100 -0.012 0.000 0.802 115 P CB 0.602 32.292 31.700 -0.017 0.000 1.035 116 D N 0.932 121.328 120.400 -0.006 0.000 2.232 116 D HA 0.100 4.740 4.640 -0.000 0.000 0.242 116 D C 1.154 177.452 176.300 -0.005 0.000 1.093 116 D CA -0.638 53.361 54.000 -0.002 0.000 0.845 116 D CB 1.352 42.152 40.800 -0.000 0.000 1.124 116 D HN 0.416 nan 8.370 nan 0.000 0.467 117 I N -0.417 120.152 120.570 -0.002 0.000 3.059 117 I HA 0.014 4.184 4.170 -0.000 0.000 0.270 117 I C 0.983 177.097 176.117 -0.005 0.000 1.238 117 I CA -0.302 60.994 61.300 -0.006 0.000 1.478 117 I CB 0.014 38.011 38.000 -0.004 0.000 1.097 117 I HN 0.123 nan 8.210 nan 0.000 0.455 118 S N 1.334 117.033 115.700 -0.001 0.000 2.499 118 S HA 0.394 4.863 4.470 -0.000 0.000 0.275 118 S C 0.802 175.400 174.600 -0.003 0.000 1.257 118 S CA 0.374 58.574 58.200 -0.001 0.000 1.050 118 S CB 0.077 63.278 63.200 0.002 0.000 0.937 118 S HN 0.723 nan 8.310 nan 0.000 0.490 119 S N 1.840 117.537 115.700 -0.005 0.000 4.278 119 S HA -0.074 4.396 4.470 -0.000 0.000 0.102 119 S C 0.232 174.828 174.600 -0.007 0.000 0.902 119 S CA -0.167 58.030 58.200 -0.005 0.000 0.932 119 S CB -2.031 61.165 63.200 -0.006 0.000 0.606 119 S HN 0.671 nan 8.310 nan 0.000 0.761 120 c N 0.000 118.595 118.600 -0.009 0.000 2.653 120 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 120 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 120 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 120 c HN 0.000 nan 8.230 nan 0.000 0.568