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 2oyn_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLVKLMIIEG EVVSGLGEGR YFLSLPPYKE IFKKILGFEP YEGTLNLKLD DATA SEQUENCE REFDINKFKY IETEDFEFNG KRFFGVKVLP IKILIGNKKI DGAIVVPKKT DATA SEQUENCE YHSSEIIEII APMKLREQFN LKDGDVIKIL IKGDKDE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.605 174.600 0.009 0.000 1.055 0 S CA 0.000 58.205 58.200 0.008 0.000 1.107 0 S CB 0.000 63.205 63.200 0.009 0.000 0.593 1 L N -1.038 120.191 121.223 0.011 0.000 2.350 1 L HA 1.067 5.402 4.340 -0.009 0.000 0.260 1 L C -1.357 175.524 176.870 0.017 0.000 1.015 1 L CA -0.790 54.058 54.840 0.013 0.000 0.821 1 L CB 1.474 43.541 42.059 0.012 0.000 1.370 1 L HN 0.416 nan 8.230 nan 0.000 0.416 2 V N 1.054 120.981 119.914 0.020 0.000 2.588 2 V HA 0.568 4.683 4.120 -0.009 0.000 0.304 2 V C -0.330 175.783 176.094 0.032 0.000 1.042 2 V CA -0.626 61.690 62.300 0.027 0.000 0.877 2 V CB 1.809 33.647 31.823 0.024 0.000 0.996 2 V HN 0.771 nan 8.190 nan 0.000 0.425 3 K N 4.720 125.147 120.400 0.044 0.000 2.182 3 K HA 0.797 5.112 4.320 -0.009 0.000 0.262 3 K C -1.366 175.274 176.600 0.067 0.000 0.957 3 K CA -0.540 55.779 56.287 0.055 0.000 0.842 3 K CB 1.925 34.464 32.500 0.065 0.000 1.099 3 K HN 0.475 nan 8.250 nan 0.000 0.438 4 L N 3.043 124.304 121.223 0.062 0.000 2.381 4 L HA 0.600 4.934 4.340 -0.009 0.000 0.268 4 L C -0.749 176.165 176.870 0.073 0.000 0.997 4 L CA -0.880 53.996 54.840 0.060 0.000 0.818 4 L CB 2.068 44.147 42.059 0.035 0.000 1.310 4 L HN 0.579 nan 8.230 nan 0.000 0.416 5 M N 3.634 123.281 119.600 0.077 0.000 2.327 5 M HA 0.598 5.072 4.480 -0.009 0.000 0.298 5 M C -1.890 174.433 176.300 0.039 0.000 1.065 5 M CA -0.367 54.985 55.300 0.086 0.000 0.916 5 M CB 2.146 34.847 32.600 0.168 0.000 1.630 5 M HN 0.511 nan 8.290 nan 0.000 0.442 6 I N 6.161 126.748 120.570 0.029 0.000 2.389 6 I HA 0.466 4.631 4.170 -0.009 0.000 0.288 6 I C -0.985 175.133 176.117 0.002 0.000 0.999 6 I CA -0.476 60.823 61.300 -0.002 0.000 1.129 6 I CB 1.792 39.788 38.000 -0.008 0.000 1.288 6 I HN 0.640 nan 8.210 nan 0.000 0.444 7 I N 5.435 125.993 120.570 -0.020 0.000 2.465 7 I HA 0.352 4.516 4.170 -0.009 0.000 0.291 7 I C -0.141 175.952 176.117 -0.040 0.000 1.014 7 I CA -0.715 60.577 61.300 -0.013 0.000 1.093 7 I CB 1.801 39.793 38.000 -0.012 0.000 1.267 7 I HN 0.525 nan 8.210 nan 0.000 0.431 8 E N 3.582 123.766 120.200 -0.027 0.000 2.331 8 E HA 0.517 4.861 4.350 -0.009 0.000 0.272 8 E C -0.031 176.543 176.600 -0.043 0.000 1.036 8 E CA -0.325 56.052 56.400 -0.038 0.000 0.864 8 E CB 1.558 31.243 29.700 -0.025 0.000 1.035 8 E HN 0.799 nan 8.360 nan 0.000 0.408 9 G N 1.961 110.727 108.800 -0.057 0.000 2.638 9 G HA2 0.255 4.210 3.960 -0.009 0.000 0.302 9 G HA3 0.255 4.210 3.960 -0.009 0.000 0.302 9 G C -1.282 173.589 174.900 -0.048 0.000 1.365 9 G CA -0.548 44.518 45.100 -0.056 0.000 0.987 9 G HN 0.493 nan 8.290 nan 0.000 0.495 10 E N 1.687 121.867 120.200 -0.034 0.000 2.200 10 E HA 0.391 4.736 4.350 -0.009 0.000 0.283 10 E C -0.215 176.370 176.600 -0.026 0.000 1.015 10 E CA -0.596 55.788 56.400 -0.026 0.000 0.819 10 E CB 1.434 31.125 29.700 -0.015 0.000 1.081 10 E HN 0.179 nan 8.360 nan 0.000 0.397 11 V N 5.673 125.572 119.914 -0.025 0.000 2.529 11 V HA 0.088 4.202 4.120 -0.009 0.000 0.292 11 V C 0.476 176.565 176.094 -0.007 0.000 1.028 11 V CA 0.133 62.421 62.300 -0.020 0.000 1.074 11 V CB 0.290 32.102 31.823 -0.019 0.000 0.958 11 V HN 0.531 nan 8.190 nan 0.000 0.481 12 V N 2.338 122.251 119.914 -0.002 0.000 3.158 12 V HA 0.873 4.988 4.120 -0.009 0.000 0.311 12 V C -0.338 175.767 176.094 0.017 0.000 1.181 12 V CA -0.682 61.623 62.300 0.008 0.000 1.054 12 V CB 2.226 34.055 31.823 0.010 0.000 1.085 12 V HN 0.696 nan 8.190 nan 0.000 0.446 13 S N 0.083 115.797 115.700 0.024 0.000 2.501 13 S HA 0.835 5.300 4.470 -0.009 0.000 0.301 13 S C 0.229 174.853 174.600 0.041 0.000 1.096 13 S CA 0.243 58.463 58.200 0.033 0.000 1.063 13 S CB 1.066 64.285 63.200 0.032 0.000 1.042 13 S HN 1.657 nan 8.310 nan 0.000 0.494 14 G N 1.949 110.781 108.800 0.053 0.000 2.574 14 G HA2 0.489 4.443 3.960 -0.009 0.000 0.248 14 G HA3 0.489 4.443 3.960 -0.009 0.000 0.248 14 G C -0.188 174.748 174.900 0.060 0.000 1.422 14 G CA -0.670 44.468 45.100 0.063 0.000 1.051 14 G HN 0.697 nan 8.290 nan 0.000 0.560 15 L N 0.687 121.950 121.223 0.067 0.000 3.062 15 L HA 0.346 4.681 4.340 -0.009 0.000 0.255 15 L C 1.445 178.349 176.870 0.057 0.000 1.274 15 L CA 0.436 55.309 54.840 0.055 0.000 1.047 15 L CB 0.328 42.416 42.059 0.048 0.000 1.402 15 L HN 0.959 nan 8.230 nan 0.000 0.550 16 G N -0.093 108.751 108.800 0.073 0.000 2.143 16 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.249 16 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.249 16 G C 0.685 175.645 174.900 0.099 0.000 0.981 16 G CA 0.501 45.648 45.100 0.078 0.000 0.665 16 G HN 0.445 nan 8.290 nan 0.000 0.528 17 E N 0.110 120.392 120.200 0.136 0.000 2.058 17 E HA 0.043 4.387 4.350 -0.009 0.000 0.194 17 E C 2.672 179.444 176.600 0.288 0.000 0.997 17 E CA 1.758 58.286 56.400 0.214 0.000 0.801 17 E CB -0.547 29.356 29.700 0.338 0.000 0.746 17 E HN 0.595 nan 8.360 nan 0.000 0.450 18 G N 1.195 110.147 108.800 0.252 0.000 2.421 18 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.217 18 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.217 18 G C 1.467 176.463 174.900 0.160 0.000 1.143 18 G CA 0.798 46.044 45.100 0.243 0.000 0.784 18 G HN 0.281 nan 8.290 nan 0.000 0.541 19 R N -0.989 119.582 120.500 0.118 0.000 2.152 19 R HA -0.084 4.250 4.340 -0.009 0.000 0.232 19 R C 2.180 178.516 176.300 0.061 0.000 1.117 19 R CA 1.360 57.493 56.100 0.055 0.000 0.981 19 R CB -0.714 29.620 30.300 0.056 0.000 0.870 19 R HN 0.407 nan 8.270 nan 0.000 0.451 20 Y N 1.292 121.554 120.300 -0.064 0.000 2.130 20 Y HA -0.045 4.500 4.550 -0.010 0.000 0.287 20 Y C 1.730 177.552 175.900 -0.130 0.000 1.124 20 Y CA 0.954 58.960 58.100 -0.157 0.000 1.118 20 Y CB -0.593 37.671 38.460 -0.326 0.000 0.994 20 Y HN -0.105 nan 8.280 nan 0.000 0.497 21 F N 0.040 119.889 119.950 -0.167 0.000 2.161 21 F HA -0.214 4.306 4.527 -0.012 0.000 0.300 21 F C 2.254 177.949 175.800 -0.175 0.000 1.089 21 F CA 1.021 58.864 58.000 -0.262 0.000 1.282 21 F CB -0.751 38.183 39.000 -0.110 0.000 1.010 21 F HN 0.109 nan 8.300 nan 0.000 0.485 22 L N -0.055 121.205 121.223 0.062 0.000 2.552 22 L HA -0.053 4.281 4.340 -0.009 0.000 0.227 22 L C 2.342 179.176 176.870 -0.060 0.000 1.146 22 L CA 1.425 56.289 54.840 0.040 0.000 0.858 22 L CB -1.485 40.607 42.059 0.056 0.000 0.969 22 L HN 0.295 nan 8.230 nan 0.000 0.451 23 S N -0.987 114.639 115.700 -0.123 0.000 2.496 23 S HA 0.017 4.482 4.470 -0.009 0.000 0.224 23 S C 0.948 175.404 174.600 -0.240 0.000 0.996 23 S CA -0.197 57.914 58.200 -0.149 0.000 0.927 23 S CB -0.360 62.781 63.200 -0.099 0.000 0.774 23 S HN 0.296 nan 8.310 nan 0.000 0.524 24 L N 2.261 123.282 121.223 -0.336 0.000 2.418 24 L HA 0.264 4.598 4.340 -0.009 0.000 0.274 24 L C -1.610 174.895 176.870 -0.608 0.000 1.135 24 L CA -1.793 52.674 54.840 -0.621 0.000 0.870 24 L CB 0.354 41.978 42.059 -0.726 0.000 1.154 24 L HN 0.025 nan 8.230 nan 0.000 0.462 25 P HA -0.111 nan 4.420 nan 0.000 0.216 25 P C -1.429 175.519 177.300 -0.587 0.000 1.153 25 P CA 1.244 64.044 63.100 -0.499 0.000 0.858 25 P CB -0.585 30.897 31.700 -0.364 0.000 0.789 26 P HA -0.165 nan 4.420 nan 0.000 0.217 26 P C 1.269 178.005 177.300 -0.941 0.000 1.150 26 P CA 1.356 63.824 63.100 -1.053 0.000 0.832 26 P CB -0.499 30.020 31.700 -1.967 0.000 0.787 27 Y N 0.362 120.160 120.300 -0.837 0.000 2.184 27 Y HA -0.102 4.446 4.550 -0.003 0.000 0.290 27 Y C 2.245 177.621 175.900 -0.873 0.000 1.129 27 Y CA 1.071 58.633 58.100 -0.897 0.000 1.144 27 Y CB -1.074 37.023 38.460 -0.605 0.000 0.995 27 Y HN -0.116 nan 8.280 nan 0.000 0.513 28 K N 0.324 120.531 120.400 -0.321 0.000 2.044 28 K HA -0.266 4.049 4.320 -0.009 0.000 0.210 28 K C 2.080 178.570 176.600 -0.183 0.000 1.049 28 K CA 2.114 58.300 56.287 -0.168 0.000 0.927 28 K CB -0.291 32.124 32.500 -0.141 0.000 0.713 28 K HN 0.576 nan 8.250 nan 0.000 0.443 29 E N 0.844 120.890 120.200 -0.258 0.000 2.047 29 E HA -0.211 4.133 4.350 -0.009 0.000 0.191 29 E C 2.091 178.575 176.600 -0.194 0.000 0.987 29 E CA 1.168 57.445 56.400 -0.204 0.000 0.799 29 E CB -0.308 29.261 29.700 -0.219 0.000 0.752 29 E HN 0.163 nan 8.360 nan 0.000 0.449 30 I N 0.536 120.933 120.570 -0.288 0.000 2.315 30 I HA -0.169 3.995 4.170 -0.009 0.000 0.248 30 I C 1.680 177.756 176.117 -0.069 0.000 1.117 30 I CA 0.912 62.087 61.300 -0.208 0.000 1.404 30 I CB -0.294 37.560 38.000 -0.244 0.000 1.071 30 I HN 0.047 nan 8.210 nan 0.000 0.419 31 F N 0.972 120.865 119.950 -0.095 0.000 2.146 31 F HA -0.142 4.382 4.527 -0.004 0.000 0.298 31 F C 2.513 178.162 175.800 -0.251 0.000 1.096 31 F CA 1.444 59.348 58.000 -0.160 0.000 1.275 31 F CB -1.409 37.496 39.000 -0.159 0.000 1.008 31 F HN 0.087 nan 8.300 nan 0.000 0.480 32 K N 0.572 120.958 120.400 -0.024 0.000 2.032 32 K HA -0.203 4.111 4.320 -0.009 0.000 0.209 32 K C 2.118 178.671 176.600 -0.078 0.000 1.048 32 K CA 1.441 57.672 56.287 -0.092 0.000 0.927 32 K CB 0.033 32.502 32.500 -0.051 0.000 0.712 32 K HN -0.005 nan 8.250 nan 0.000 0.441 33 K N 0.635 121.003 120.400 -0.054 0.000 2.026 33 K HA -0.114 4.200 4.320 -0.009 0.000 0.208 33 K C 2.215 178.798 176.600 -0.028 0.000 1.048 33 K CA 1.407 57.671 56.287 -0.039 0.000 0.929 33 K CB -0.320 32.155 32.500 -0.040 0.000 0.713 33 K HN 0.309 nan 8.250 nan 0.000 0.439 34 I N 0.642 121.203 120.570 -0.015 0.000 2.252 34 I HA -0.229 3.936 4.170 -0.009 0.000 0.245 34 I C 2.062 178.156 176.117 -0.039 0.000 1.102 34 I CA 1.151 62.451 61.300 -0.001 0.000 1.385 34 I CB -0.019 38.011 38.000 0.050 0.000 1.064 34 I HN 0.024 nan 8.210 nan 0.000 0.414 35 L N -0.751 120.397 121.223 -0.126 0.000 2.575 35 L HA 0.308 4.643 4.340 -0.009 0.000 0.228 35 L C 1.579 178.364 176.870 -0.142 0.000 1.075 35 L CA 0.588 55.304 54.840 -0.207 0.000 0.867 35 L CB 0.150 41.872 42.059 -0.560 0.000 1.097 35 L HN 0.408 nan 8.230 nan 0.000 0.485 36 G N 1.177 109.905 108.800 -0.121 0.000 2.159 36 G HA2 -0.319 3.635 3.960 -0.009 0.000 0.256 36 G HA3 -0.319 3.635 3.960 -0.009 0.000 0.256 36 G C 0.081 175.033 174.900 0.087 0.000 0.977 36 G CA 0.482 45.581 45.100 -0.002 0.000 0.652 36 G HN 0.348 nan 8.290 nan 0.000 0.531 37 F N -1.217 118.756 119.950 0.037 0.000 2.603 37 F HA 0.843 5.366 4.527 -0.008 0.000 0.317 37 F C -0.305 175.527 175.800 0.053 0.000 1.066 37 F CA -2.298 55.724 58.000 0.038 0.000 0.941 37 F CB 1.211 40.230 39.000 0.032 0.000 1.291 37 F HN -0.019 nan 8.300 nan 0.000 0.472 38 E N 3.484 123.869 120.200 0.309 0.000 2.089 38 E HA 0.311 4.655 4.350 -0.009 0.000 0.284 38 E C -2.422 174.398 176.600 0.367 0.000 1.023 38 E CA -2.088 54.439 56.400 0.212 0.000 0.819 38 E CB 0.900 30.682 29.700 0.136 0.000 1.076 38 E HN 0.319 nan 8.360 nan 0.000 0.396 39 P HA -0.074 nan 4.420 nan 0.000 0.271 39 P C -0.750 176.703 177.300 0.255 0.000 1.216 39 P CA -0.176 63.163 63.100 0.399 0.000 0.776 39 P CB 0.278 32.157 31.700 0.299 0.000 0.881 40 Y N 1.980 122.368 120.300 0.147 0.000 2.702 40 Y HA -0.083 4.462 4.550 -0.007 0.000 0.336 40 Y C 0.822 176.777 175.900 0.091 0.000 1.235 40 Y CA 0.398 58.552 58.100 0.090 0.000 1.492 40 Y CB 0.211 38.706 38.460 0.058 0.000 1.308 40 Y HN 0.399 nan 8.280 nan 0.000 0.589 41 E N 4.542 124.213 120.200 -0.881 0.000 1.775 41 E HA 0.377 4.722 4.350 -0.009 0.000 0.266 41 E C 0.044 176.363 176.600 -0.467 0.000 1.191 41 E CA 0.360 56.438 56.400 -0.537 0.000 1.048 41 E CB -0.480 28.978 29.700 -0.403 0.000 1.081 41 E HN 0.843 nan 8.360 nan 0.000 0.434 42 G N 1.133 109.869 108.800 -0.108 0.000 2.316 42 G HA2 0.212 4.167 3.960 -0.009 0.000 0.296 42 G HA3 0.212 4.167 3.960 -0.009 0.000 0.296 42 G C -0.874 174.111 174.900 0.142 0.000 1.399 42 G CA -0.694 44.455 45.100 0.081 0.000 0.833 42 G HN 0.209 nan 8.290 nan 0.000 0.565 43 T N -1.922 112.710 114.554 0.130 0.000 2.861 43 T HA 0.627 4.971 4.350 -0.009 0.000 0.287 43 T C -0.826 173.920 174.700 0.076 0.000 1.003 43 T CA -0.668 61.483 62.100 0.084 0.000 0.977 43 T CB 1.886 70.781 68.868 0.045 0.000 0.996 43 T HN 1.263 nan 8.240 nan 0.000 0.448 44 L N 3.294 124.543 121.223 0.043 0.000 2.278 44 L HA 0.492 4.827 4.340 -0.009 0.000 0.287 44 L C -0.628 176.239 176.870 -0.006 0.000 1.072 44 L CA -0.202 54.648 54.840 0.018 0.000 0.819 44 L CB -0.108 41.947 42.059 -0.007 0.000 1.176 44 L HN 0.665 nan 8.230 nan 0.000 0.435 45 N N 5.725 124.428 118.700 0.006 0.000 2.488 45 N HA 0.539 5.274 4.740 -0.009 0.000 0.274 45 N C -1.137 174.360 175.510 -0.020 0.000 1.111 45 N CA 0.012 53.060 53.050 -0.003 0.000 0.974 45 N CB 0.951 39.449 38.487 0.019 0.000 1.089 45 N HN 0.533 nan 8.380 nan 0.000 0.465 46 L N 0.997 122.197 121.223 -0.038 0.000 2.408 46 L HA 0.464 4.799 4.340 -0.009 0.000 0.268 46 L C 0.061 176.910 176.870 -0.035 0.000 0.986 46 L CA -0.851 53.960 54.840 -0.047 0.000 0.820 46 L CB 2.184 44.194 42.059 -0.082 0.000 1.303 46 L HN 0.344 nan 8.230 nan 0.000 0.411 47 K N 4.074 124.460 120.400 -0.023 0.000 2.263 47 K HA 0.613 4.927 4.320 -0.009 0.000 0.272 47 K C -1.101 175.492 176.600 -0.010 0.000 1.033 47 K CA -0.486 55.796 56.287 -0.008 0.000 0.884 47 K CB 0.856 33.356 32.500 0.000 0.000 1.107 47 K HN 0.520 nan 8.250 nan 0.000 0.460 48 L N 2.663 123.886 121.223 0.001 0.000 2.387 48 L HA 0.296 4.631 4.340 -0.009 0.000 0.266 48 L C 0.945 177.830 176.870 0.025 0.000 1.059 48 L CA -0.739 54.108 54.840 0.011 0.000 0.801 48 L CB 1.089 43.166 42.059 0.029 0.000 1.223 48 L HN 0.737 nan 8.230 nan 0.000 0.456 49 D N -0.946 119.471 120.400 0.028 0.000 2.328 49 D HA 0.062 4.696 4.640 -0.009 0.000 0.221 49 D C 0.209 176.531 176.300 0.037 0.000 1.072 49 D CA 0.040 54.056 54.000 0.027 0.000 0.850 49 D CB 0.300 41.112 40.800 0.019 0.000 0.922 49 D HN 0.388 nan 8.370 nan 0.000 0.516 50 R N -0.154 120.380 120.500 0.057 0.000 2.774 50 R HA 0.389 4.723 4.340 -0.009 0.000 0.272 50 R C -0.612 175.745 176.300 0.094 0.000 1.000 50 R CA -0.888 55.252 56.100 0.065 0.000 0.906 50 R CB 1.598 31.942 30.300 0.073 0.000 1.227 50 R HN -0.007 nan 8.270 nan 0.000 0.468 51 E N 1.198 121.448 120.200 0.082 0.000 2.413 51 E HA -0.003 4.341 4.350 -0.009 0.000 0.263 51 E C -1.033 175.671 176.600 0.172 0.000 1.015 51 E CA 0.333 56.798 56.400 0.109 0.000 0.916 51 E CB 0.573 30.312 29.700 0.066 0.000 0.947 51 E HN 0.229 nan 8.360 nan 0.000 0.440 52 F N 2.599 122.581 119.950 0.054 0.000 2.427 52 F HA 0.187 4.708 4.527 -0.010 0.000 0.346 52 F C -0.491 175.364 175.800 0.092 0.000 1.120 52 F CA -0.835 57.213 58.000 0.079 0.000 1.033 52 F CB 1.095 40.126 39.000 0.051 0.000 1.126 52 F HN 0.232 nan 8.300 nan 0.000 0.462 53 D N 6.503 126.545 120.400 -0.596 0.000 2.461 53 D HA 0.143 4.777 4.640 -0.009 0.000 0.240 53 D C 0.944 176.942 176.300 -0.504 0.000 1.094 53 D CA -0.160 53.611 54.000 -0.382 0.000 0.868 53 D CB 0.797 41.470 40.800 -0.211 0.000 1.062 53 D HN 0.737 nan 8.370 nan 0.000 0.530 54 I N 3.390 123.802 120.570 -0.262 0.000 2.567 54 I HA -0.215 3.949 4.170 -0.009 0.000 0.257 54 I C 1.132 177.343 176.117 0.157 0.000 1.184 54 I CA 0.681 62.008 61.300 0.044 0.000 1.451 54 I CB 0.185 38.247 38.000 0.104 0.000 1.089 54 I HN 0.323 nan 8.210 nan 0.000 0.441 55 N N 1.070 119.782 118.700 0.020 0.000 2.512 55 N HA -0.122 4.613 4.740 -0.009 0.000 0.183 55 N C 1.191 176.707 175.510 0.009 0.000 1.073 55 N CA 0.734 53.861 53.050 0.128 0.000 0.911 55 N CB -0.067 38.453 38.487 0.053 0.000 0.964 55 N HN 0.468 nan 8.380 nan 0.000 0.447 56 K N -0.266 120.015 120.400 -0.199 0.000 2.525 56 K HA 0.086 4.400 4.320 -0.009 0.000 0.192 56 K C -0.222 175.904 176.600 -0.791 0.000 1.029 56 K CA 0.445 56.412 56.287 -0.533 0.000 1.029 56 K CB 0.173 32.205 32.500 -0.780 0.000 0.814 56 K HN 0.028 nan 8.250 nan 0.000 0.503 57 F N 0.328 120.313 119.950 0.059 0.000 2.631 57 F HA 0.332 4.853 4.527 -0.010 0.000 0.328 57 F C 0.210 176.066 175.800 0.093 0.000 1.067 57 F CA -1.280 56.775 58.000 0.092 0.000 0.969 57 F CB 0.983 40.066 39.000 0.138 0.000 1.332 57 F HN -0.463 nan 8.300 nan 0.000 0.490 58 K N 2.255 122.796 120.400 0.235 0.000 2.142 58 K HA 0.162 4.476 4.320 -0.009 0.000 0.250 58 K C -1.162 175.486 176.600 0.081 0.000 1.148 58 K CA -0.292 56.023 56.287 0.046 0.000 1.040 58 K CB -0.230 32.283 32.500 0.022 0.000 1.569 58 K HN 0.504 nan 8.250 nan 0.000 0.361 59 Y N 0.006 120.380 120.300 0.123 0.000 2.326 59 Y HA 0.515 5.059 4.550 -0.010 0.000 0.324 59 Y C -0.067 175.879 175.900 0.077 0.000 1.291 59 Y CA -1.370 56.793 58.100 0.104 0.000 1.348 59 Y CB 0.408 38.937 38.460 0.116 0.000 1.294 59 Y HN 0.076 nan 8.280 nan 0.000 0.525 60 I N 1.350 122.091 120.570 0.284 0.000 2.377 60 I HA 0.269 4.434 4.170 -0.009 0.000 0.293 60 I C -0.356 175.952 176.117 0.318 0.000 0.987 60 I CA -0.630 60.788 61.300 0.198 0.000 1.185 60 I CB 1.650 39.730 38.000 0.132 0.000 1.341 60 I HN 0.713 nan 8.210 nan 0.000 0.455 61 E N 4.172 124.538 120.200 0.276 0.000 2.166 61 E HA 0.458 4.803 4.350 -0.009 0.000 0.275 61 E C -0.526 176.189 176.600 0.192 0.000 0.941 61 E CA -0.550 56.013 56.400 0.271 0.000 0.784 61 E CB 1.227 31.107 29.700 0.300 0.000 1.115 61 E HN 0.726 nan 8.360 nan 0.000 0.399 62 T N 0.798 115.474 114.554 0.202 0.000 2.884 62 T HA 0.388 4.732 4.350 -0.009 0.000 0.277 62 T C 0.132 174.931 174.700 0.166 0.000 0.976 62 T CA -0.808 61.398 62.100 0.176 0.000 0.956 62 T CB 1.282 70.276 68.868 0.210 0.000 1.113 62 T HN 0.399 nan 8.240 nan 0.000 0.554 63 E N 0.596 120.882 120.200 0.142 0.000 2.212 63 E HA 0.303 4.648 4.350 -0.009 0.000 0.270 63 E C -0.745 175.962 176.600 0.178 0.000 0.956 63 E CA -0.920 55.561 56.400 0.134 0.000 0.825 63 E CB 1.021 30.774 29.700 0.088 0.000 1.167 63 E HN 0.631 nan 8.360 nan 0.000 0.400 64 D N 1.470 121.939 120.400 0.114 0.000 2.400 64 D HA 0.181 4.816 4.640 -0.009 0.000 0.238 64 D C -0.281 176.059 176.300 0.067 0.000 1.157 64 D CA 0.796 54.790 54.000 -0.009 0.000 0.889 64 D CB 0.218 40.957 40.800 -0.101 0.000 1.199 64 D HN 0.255 nan 8.370 nan 0.000 0.436 65 F N -1.992 117.882 119.950 -0.125 0.000 2.711 65 F HA 0.546 5.064 4.527 -0.015 0.000 0.313 65 F C -0.854 174.937 175.800 -0.015 0.000 1.141 65 F CA -1.308 56.642 58.000 -0.085 0.000 0.941 65 F CB 1.424 40.347 39.000 -0.128 0.000 1.349 65 F HN 0.165 nan 8.300 nan 0.000 0.464 66 E N 1.096 121.452 120.200 0.261 0.000 2.199 66 E HA 0.622 4.966 4.350 -0.009 0.000 0.269 66 E C -2.238 174.653 176.600 0.486 0.000 0.899 66 E CA -0.778 55.756 56.400 0.223 0.000 0.772 66 E CB 2.133 31.877 29.700 0.073 0.000 1.155 66 E HN 0.651 nan 8.360 nan 0.000 0.408 67 F N 4.454 124.624 119.950 0.367 0.000 2.588 67 F HA 0.324 4.848 4.527 -0.006 0.000 0.314 67 F C -0.560 175.401 175.800 0.268 0.000 1.134 67 F CA -0.731 57.449 58.000 0.300 0.000 0.961 67 F CB 1.365 40.544 39.000 0.298 0.000 1.239 67 F HN 0.601 nan 8.300 nan 0.000 0.448 68 N N 3.799 122.115 118.700 -0.639 0.000 2.696 68 N HA -0.204 4.531 4.740 -0.009 0.000 0.249 68 N C 0.861 176.323 175.510 -0.081 0.000 1.090 68 N CA 1.868 54.682 53.050 -0.393 0.000 0.716 68 N CB -1.161 37.108 38.487 -0.363 0.000 1.020 68 N HN 1.508 nan 8.380 nan 0.000 0.548 69 G N -1.751 107.031 108.800 -0.030 0.000 2.175 69 G HA2 -0.328 3.627 3.960 -0.009 0.000 0.244 69 G HA3 -0.328 3.627 3.960 -0.009 0.000 0.244 69 G C -0.140 174.759 174.900 -0.002 0.000 0.982 69 G CA 0.614 45.708 45.100 -0.009 0.000 0.641 69 G HN 0.716 nan 8.290 nan 0.000 0.527 70 K N -0.032 120.387 120.400 0.033 0.000 2.259 70 K HA 0.817 5.131 4.320 -0.009 0.000 0.249 70 K C -0.382 176.043 176.600 -0.292 0.000 0.942 70 K CA -1.279 54.929 56.287 -0.131 0.000 0.816 70 K CB 1.799 34.202 32.500 -0.161 0.000 1.155 70 K HN -0.040 nan 8.250 nan 0.000 0.428 71 R N 1.856 122.083 120.500 -0.455 0.000 2.308 71 R HA 0.369 4.703 4.340 -0.009 0.000 0.305 71 R C -0.869 174.841 176.300 -0.982 0.000 1.053 71 R CA -0.320 55.431 56.100 -0.581 0.000 0.957 71 R CB -0.079 29.920 30.300 -0.502 0.000 1.022 71 R HN 0.545 nan 8.270 nan 0.000 0.461 72 F N 2.394 121.847 119.950 -0.829 0.000 2.546 72 F HA 0.473 4.991 4.527 -0.015 0.000 0.320 72 F C 0.015 175.229 175.800 -0.976 0.000 1.076 72 F CA -0.783 56.700 58.000 -0.861 0.000 0.928 72 F CB 1.233 39.482 39.000 -1.251 0.000 1.189 72 F HN 0.278 nan 8.300 nan 0.000 0.465 73 F N 0.569 120.482 119.950 -0.062 0.000 2.470 73 F HA 0.638 5.163 4.527 -0.002 0.000 0.329 73 F C 0.915 176.782 175.800 0.111 0.000 1.072 73 F CA -1.018 56.972 58.000 -0.017 0.000 0.989 73 F CB 1.072 40.061 39.000 -0.019 0.000 1.193 73 F HN 0.556 nan 8.300 nan 0.000 0.481 74 G N 0.561 109.536 108.800 0.292 0.000 2.614 74 G HA2 0.443 4.397 3.960 -0.009 0.000 0.239 74 G HA3 0.443 4.397 3.960 -0.009 0.000 0.239 74 G C -0.732 174.327 174.900 0.264 0.000 1.240 74 G CA -0.335 44.939 45.100 0.291 0.000 0.842 74 G HN 0.759 nan 8.290 nan 0.000 0.584 75 V N -1.660 118.417 119.914 0.271 0.000 2.960 75 V HA 0.729 4.844 4.120 -0.009 0.000 0.315 75 V C -0.335 175.844 176.094 0.142 0.000 1.087 75 V CA -1.580 60.824 62.300 0.173 0.000 0.982 75 V CB 2.003 33.932 31.823 0.176 0.000 1.039 75 V HN 0.677 nan 8.190 nan 0.000 0.437 76 K N 1.822 122.238 120.400 0.028 0.000 2.201 76 K HA 0.758 5.073 4.320 -0.009 0.000 0.278 76 K C -1.298 175.324 176.600 0.036 0.000 1.027 76 K CA -0.557 55.720 56.287 -0.018 0.000 0.909 76 K CB 1.916 34.175 32.500 -0.401 0.000 1.062 76 K HN 0.612 nan 8.250 nan 0.000 0.465 77 V N 4.239 124.235 119.914 0.136 0.000 2.588 77 V HA 0.363 4.477 4.120 -0.009 0.000 0.304 77 V C -1.153 175.014 176.094 0.121 0.000 1.042 77 V CA -0.987 61.355 62.300 0.069 0.000 0.877 77 V CB 1.662 33.524 31.823 0.064 0.000 0.996 77 V HN 0.549 nan 8.190 nan 0.000 0.425 78 L N 8.098 129.359 121.223 0.063 0.000 2.372 78 L HA 0.722 5.057 4.340 -0.009 0.000 0.273 78 L C -2.688 174.192 176.870 0.016 0.000 0.989 78 L CA -1.698 53.193 54.840 0.086 0.000 0.841 78 L CB 2.191 44.318 42.059 0.113 0.000 1.225 78 L HN 0.377 nan 8.230 nan 0.000 0.414 79 P HA 0.304 nan 4.420 nan 0.000 0.268 79 P C -0.888 176.412 177.300 -0.000 0.000 1.205 79 P CA 0.213 63.331 63.100 0.031 0.000 0.771 79 P CB 0.517 32.246 31.700 0.050 0.000 0.858 80 I N -1.599 118.967 120.570 -0.007 0.000 3.191 80 I HA 0.634 4.799 4.170 -0.009 0.000 0.313 80 I C -0.984 175.111 176.117 -0.038 0.000 1.193 80 I CA -1.432 59.838 61.300 -0.049 0.000 0.968 80 I CB 2.274 40.209 38.000 -0.107 0.000 1.262 80 I HN -0.113 nan 8.210 nan 0.000 0.456 81 K N 2.628 122.993 120.400 -0.058 0.000 2.164 81 K HA 0.631 4.946 4.320 -0.009 0.000 0.258 81 K C -1.030 175.509 176.600 -0.101 0.000 0.951 81 K CA -0.519 55.726 56.287 -0.069 0.000 0.844 81 K CB 2.332 34.799 32.500 -0.056 0.000 1.099 81 K HN 0.577 nan 8.250 nan 0.000 0.435 82 I N 3.936 124.431 120.570 -0.124 0.000 2.336 82 I HA 0.279 4.443 4.170 -0.009 0.000 0.292 82 I C -0.190 175.822 176.117 -0.175 0.000 0.991 82 I CA -0.668 60.537 61.300 -0.158 0.000 1.227 82 I CB 0.834 38.725 38.000 -0.182 0.000 1.366 82 I HN 0.190 nan 8.210 nan 0.000 0.466 83 L N 7.786 128.906 121.223 -0.173 0.000 2.298 83 L HA 0.591 4.925 4.340 -0.009 0.000 0.284 83 L C -0.621 176.116 176.870 -0.222 0.000 1.013 83 L CA -0.415 54.325 54.840 -0.167 0.000 0.824 83 L CB 1.095 43.087 42.059 -0.112 0.000 1.221 83 L HN 0.499 nan 8.230 nan 0.000 0.418 84 I N 3.086 123.480 120.570 -0.295 0.000 2.476 84 I HA 0.495 4.659 4.170 -0.009 0.000 0.281 84 I C 0.907 176.906 176.117 -0.196 0.000 1.040 84 I CA -0.302 60.785 61.300 -0.355 0.000 1.094 84 I CB 1.531 39.047 38.000 -0.806 0.000 1.219 84 I HN 0.865 nan 8.210 nan 0.000 0.450 85 G N 5.980 114.716 108.800 -0.106 0.000 2.591 85 G HA2 -0.371 3.583 3.960 -0.009 0.000 0.298 85 G HA3 -0.371 3.583 3.960 -0.009 0.000 0.298 85 G C 0.560 175.439 174.900 -0.034 0.000 1.195 85 G CA 0.720 45.796 45.100 -0.040 0.000 0.989 85 G HN 0.859 nan 8.290 nan 0.000 0.551 86 N N 1.200 119.897 118.700 -0.005 0.000 2.268 86 N HA 0.143 4.878 4.740 -0.009 0.000 0.204 86 N C 0.225 175.736 175.510 0.002 0.000 1.124 86 N CA 0.518 53.566 53.050 -0.004 0.000 0.838 86 N CB 0.320 38.810 38.487 0.005 0.000 0.994 86 N HN 0.563 nan 8.380 nan 0.000 0.489 87 K N 0.799 121.202 120.400 0.004 0.000 2.118 87 K HA 0.438 4.753 4.320 -0.009 0.000 0.254 87 K C -0.206 176.366 176.600 -0.046 0.000 0.961 87 K CA -0.360 55.941 56.287 0.024 0.000 0.876 87 K CB 1.942 34.535 32.500 0.156 0.000 1.077 87 K HN 0.094 nan 8.250 nan 0.000 0.440 88 K N 1.359 121.741 120.400 -0.030 0.000 2.385 88 K HA 0.596 4.910 4.320 -0.009 0.000 0.248 88 K C -0.687 175.878 176.600 -0.058 0.000 0.955 88 K CA -0.864 55.383 56.287 -0.067 0.000 0.816 88 K CB 1.660 34.129 32.500 -0.052 0.000 1.250 88 K HN 0.336 nan 8.250 nan 0.000 0.434 89 I N 1.078 121.589 120.570 -0.099 0.000 2.569 89 I HA 0.138 4.303 4.170 -0.009 0.000 0.290 89 I C -0.686 175.340 176.117 -0.152 0.000 1.088 89 I CA -0.762 60.468 61.300 -0.116 0.000 1.047 89 I CB 1.871 39.800 38.000 -0.117 0.000 1.237 89 I HN 0.400 nan 8.210 nan 0.000 0.421 90 D N 4.369 124.658 120.400 -0.185 0.000 2.455 90 D HA 0.456 5.090 4.640 -0.009 0.000 0.241 90 D C 0.335 176.451 176.300 -0.306 0.000 1.138 90 D CA 0.589 54.485 54.000 -0.173 0.000 0.877 90 D CB 1.347 42.079 40.800 -0.114 0.000 1.187 90 D HN 0.809 nan 8.370 nan 0.000 0.451 91 G N -0.658 108.107 108.800 -0.058 0.000 2.706 91 G HA2 0.732 4.687 3.960 -0.009 0.000 0.307 91 G HA3 0.732 4.687 3.960 -0.009 0.000 0.307 91 G C -1.862 173.140 174.900 0.171 0.000 1.307 91 G CA -0.263 44.858 45.100 0.036 0.000 0.790 91 G HN 0.636 nan 8.290 nan 0.000 0.503 92 A N -0.923 121.945 122.820 0.080 0.000 2.589 92 A HA 0.704 5.019 4.320 -0.009 0.000 0.296 92 A C -1.171 176.348 177.584 -0.108 0.000 1.062 92 A CA -0.577 51.445 52.037 -0.025 0.000 0.686 92 A CB 0.992 19.950 19.000 -0.070 0.000 1.282 92 A HN 0.749 nan 8.150 nan 0.000 0.404 93 I N 1.439 121.929 120.570 -0.132 0.000 2.395 93 I HA 0.417 4.582 4.170 -0.009 0.000 0.289 93 I C -0.557 175.481 176.117 -0.132 0.000 1.023 93 I CA -0.522 60.679 61.300 -0.164 0.000 1.350 93 I CB 1.499 39.361 38.000 -0.230 0.000 1.409 93 I HN 0.317 nan 8.210 nan 0.000 0.507 94 V N 7.156 126.982 119.914 -0.148 0.000 2.487 94 V HA 0.469 4.584 4.120 -0.009 0.000 0.298 94 V C -0.211 175.830 176.094 -0.088 0.000 1.028 94 V CA -0.656 61.557 62.300 -0.145 0.000 0.860 94 V CB 1.900 33.575 31.823 -0.246 0.000 0.991 94 V HN 0.404 nan 8.190 nan 0.000 0.427 95 V N 6.065 125.941 119.914 -0.062 0.000 2.588 95 V HA 0.455 4.569 4.120 -0.009 0.000 0.304 95 V C -2.502 173.548 176.094 -0.073 0.000 1.042 95 V CA -2.227 60.039 62.300 -0.055 0.000 0.877 95 V CB 2.312 34.111 31.823 -0.040 0.000 0.996 95 V HN 0.692 nan 8.190 nan 0.000 0.425 96 P HA 0.071 nan 4.420 nan 0.000 0.267 96 P C 0.604 177.848 177.300 -0.093 0.000 1.200 96 P CA -0.167 62.882 63.100 -0.085 0.000 0.772 96 P CB 0.492 32.122 31.700 -0.117 0.000 0.855 97 K N 2.355 122.722 120.400 -0.054 0.000 2.211 97 K HA -0.070 4.245 4.320 -0.009 0.000 0.203 97 K C -0.028 176.500 176.600 -0.120 0.000 1.050 97 K CA 1.268 57.515 56.287 -0.066 0.000 0.945 97 K CB -0.038 32.471 32.500 0.016 0.000 0.732 97 K HN 0.286 nan 8.250 nan 0.000 0.451 98 K N 1.644 121.938 120.400 -0.176 0.000 2.376 98 K HA 0.217 4.532 4.320 -0.009 0.000 0.257 98 K C -1.212 175.186 176.600 -0.337 0.000 0.939 98 K CA -0.636 55.494 56.287 -0.261 0.000 0.809 98 K CB 2.178 34.490 32.500 -0.313 0.000 1.121 98 K HN 0.236 nan 8.250 nan 0.000 0.425 99 T N -1.366 112.978 114.554 -0.350 0.000 2.909 99 T HA 0.275 4.620 4.350 -0.009 0.000 0.299 99 T C 0.273 174.700 174.700 -0.454 0.000 1.073 99 T CA -0.737 61.128 62.100 -0.391 0.000 0.999 99 T CB 0.539 69.270 68.868 -0.228 0.000 1.098 99 T HN 0.417 nan 8.240 nan 0.000 0.477 100 Y N 1.165 121.271 120.300 -0.322 0.000 2.571 100 Y HA 0.139 4.684 4.550 -0.009 0.000 0.294 100 Y C 1.128 176.886 175.900 -0.237 0.000 1.141 100 Y CA 0.927 58.856 58.100 -0.285 0.000 1.308 100 Y CB -0.455 37.854 38.460 -0.252 0.000 1.002 100 Y HN 0.974 nan 8.280 nan 0.000 0.551 101 H N -5.484 113.634 119.070 0.081 0.000 2.951 101 H HA 0.310 4.861 4.556 -0.008 0.000 0.292 101 H C -0.916 174.430 175.328 0.029 0.000 1.412 101 H CA -1.480 54.597 56.048 0.049 0.000 1.206 101 H CB 0.267 30.068 29.762 0.064 0.000 1.862 101 H HN -0.212 nan 8.280 nan 0.000 0.502 102 S N 0.877 116.717 115.700 0.233 0.000 2.565 102 S HA 0.534 4.999 4.470 -0.009 0.000 0.274 102 S C 0.001 174.726 174.600 0.207 0.000 1.309 102 S CA 0.106 58.406 58.200 0.166 0.000 1.043 102 S CB 0.519 63.766 63.200 0.077 0.000 0.939 102 S HN 0.822 nan 8.310 nan 0.000 0.504 103 S N 1.335 117.150 115.700 0.192 0.000 2.607 103 S HA 0.371 4.836 4.470 -0.009 0.000 0.303 103 S C 0.869 175.552 174.600 0.137 0.000 1.086 103 S CA -0.661 57.636 58.200 0.161 0.000 0.995 103 S CB 1.165 64.464 63.200 0.165 0.000 1.084 103 S HN 0.891 nan 8.310 nan 0.000 0.507 104 E N 2.490 122.746 120.200 0.093 0.000 2.502 104 E HA 0.045 4.390 4.350 -0.009 0.000 0.194 104 E C -0.004 176.634 176.600 0.063 0.000 1.062 104 E CA 0.269 56.720 56.400 0.085 0.000 0.867 104 E CB -0.039 29.693 29.700 0.053 0.000 0.888 104 E HN 0.484 nan 8.360 nan 0.000 0.510 105 I N 3.052 123.659 120.570 0.063 0.000 2.336 105 I HA 0.366 4.530 4.170 -0.009 0.000 0.292 105 I C 0.650 176.781 176.117 0.025 0.000 0.991 105 I CA -1.070 60.251 61.300 0.035 0.000 1.227 105 I CB 1.121 39.145 38.000 0.041 0.000 1.366 105 I HN 0.044 nan 8.210 nan 0.000 0.466 106 I N 2.552 123.103 120.570 -0.031 0.000 2.846 106 I HA 0.646 4.811 4.170 -0.009 0.000 0.307 106 I C -0.566 175.507 176.117 -0.073 0.000 1.053 106 I CA -0.790 60.464 61.300 -0.078 0.000 1.050 106 I CB 2.393 40.253 38.000 -0.233 0.000 1.239 106 I HN 0.448 nan 8.210 nan 0.000 0.439 107 E N 4.358 124.512 120.200 -0.078 0.000 2.187 107 E HA 0.592 4.936 4.350 -0.009 0.000 0.268 107 E C -1.060 175.480 176.600 -0.099 0.000 0.896 107 E CA -0.779 55.583 56.400 -0.064 0.000 0.766 107 E CB 2.938 32.616 29.700 -0.037 0.000 1.142 107 E HN 0.649 nan 8.360 nan 0.000 0.408 108 I N 0.685 121.204 120.570 -0.084 0.000 2.603 108 I HA 0.611 4.775 4.170 -0.009 0.000 0.300 108 I C -0.375 175.714 176.117 -0.047 0.000 1.017 108 I CA -1.158 60.086 61.300 -0.093 0.000 1.098 108 I CB 1.354 39.289 38.000 -0.110 0.000 1.279 108 I HN 0.480 nan 8.210 nan 0.000 0.437 109 I N 2.720 123.264 120.570 -0.042 0.000 2.648 109 I HA 1.024 5.189 4.170 -0.009 0.000 0.304 109 I C -0.388 175.803 176.117 0.124 0.000 1.009 109 I CA -0.638 60.688 61.300 0.043 0.000 1.114 109 I CB 1.890 39.871 38.000 -0.031 0.000 1.293 109 I HN 0.901 nan 8.210 nan 0.000 0.449 110 A N 4.483 127.385 122.820 0.137 0.000 2.610 110 A HA 0.756 5.071 4.320 -0.009 0.000 0.291 110 A C -2.630 174.904 177.584 -0.083 0.000 1.086 110 A CA -1.084 50.866 52.037 -0.144 0.000 0.677 110 A CB 1.318 20.237 19.000 -0.136 0.000 1.278 110 A HN 0.604 nan 8.150 nan 0.000 0.414 111 P HA 0.108 nan 4.420 nan 0.000 0.249 111 P C -0.037 177.281 177.300 0.031 0.000 1.241 111 P CA 0.690 63.744 63.100 -0.076 0.000 0.781 111 P CB -0.373 31.199 31.700 -0.213 0.000 1.088 112 M N -2.860 116.741 119.600 0.001 0.000 2.618 112 M HA 0.502 4.976 4.480 -0.009 0.000 0.281 112 M C -0.551 175.649 176.300 -0.166 0.000 1.267 112 M CA -1.338 53.939 55.300 -0.039 0.000 0.845 112 M CB 2.491 35.058 32.600 -0.056 0.000 1.732 112 M HN -0.439 nan 8.290 nan 0.000 0.461 113 K N 1.385 121.504 120.400 -0.468 0.000 2.315 113 K HA 0.325 4.639 4.320 -0.009 0.000 0.291 113 K C 0.092 176.539 176.600 -0.255 0.000 1.074 113 K CA -0.186 55.684 56.287 -0.695 0.000 0.936 113 K CB 0.420 32.305 32.500 -1.026 0.000 1.049 113 K HN 0.827 nan 8.250 nan 0.000 0.471 114 L N 3.904 125.059 121.223 -0.113 0.000 2.093 114 L HA -0.129 4.206 4.340 -0.009 0.000 0.208 114 L C 2.301 179.228 176.870 0.094 0.000 1.085 114 L CA 1.129 56.014 54.840 0.075 0.000 0.755 114 L CB -0.258 41.814 42.059 0.022 0.000 0.904 114 L HN 0.679 nan 8.230 nan 0.000 0.435 115 R N -0.014 120.481 120.500 -0.008 0.000 2.091 115 R HA -0.236 4.098 4.340 -0.009 0.000 0.238 115 R C 2.202 178.493 176.300 -0.015 0.000 1.136 115 R CA 1.893 57.994 56.100 0.001 0.000 0.959 115 R CB -0.271 30.019 30.300 -0.017 0.000 0.856 115 R HN 0.438 nan 8.270 nan 0.000 0.437 116 E N 0.508 120.662 120.200 -0.076 0.000 2.028 116 E HA -0.238 4.107 4.350 -0.009 0.000 0.190 116 E C 2.078 178.601 176.600 -0.129 0.000 0.984 116 E CA 0.993 57.335 56.400 -0.097 0.000 0.800 116 E CB 0.092 29.713 29.700 -0.132 0.000 0.758 116 E HN 0.059 nan 8.360 nan 0.000 0.448 117 Q N -0.281 119.414 119.800 -0.175 0.000 2.135 117 Q HA -0.127 4.207 4.340 -0.009 0.000 0.204 117 Q C 0.846 176.488 176.000 -0.596 0.000 0.981 117 Q CA 1.738 57.304 55.803 -0.396 0.000 0.856 117 Q CB -0.090 28.380 28.738 -0.447 0.000 0.902 117 Q HN 0.372 nan 8.270 nan 0.000 0.425 118 F N -0.874 119.033 119.950 -0.072 0.000 2.688 118 F HA 0.312 4.833 4.527 -0.010 0.000 0.310 118 F C 0.299 176.070 175.800 -0.048 0.000 1.098 118 F CA -0.262 57.703 58.000 -0.057 0.000 1.228 118 F CB 0.070 39.034 39.000 -0.060 0.000 1.042 118 F HN -0.025 nan 8.300 nan 0.000 0.557 119 N N 1.912 120.646 118.700 0.057 0.000 2.714 119 N HA -0.218 4.516 4.740 -0.009 0.000 0.253 119 N C -0.945 174.592 175.510 0.045 0.000 1.024 119 N CA 0.310 53.378 53.050 0.030 0.000 0.726 119 N CB -1.169 37.325 38.487 0.011 0.000 0.908 119 N HN 0.314 nan 8.380 nan 0.000 0.542 120 L N 0.285 121.539 121.223 0.052 0.000 2.305 120 L HA 0.347 4.681 4.340 -0.009 0.000 0.281 120 L C 0.918 177.797 176.870 0.015 0.000 1.085 120 L CA -0.275 54.584 54.840 0.032 0.000 0.813 120 L CB 1.018 43.092 42.059 0.025 0.000 1.157 120 L HN 0.106 nan 8.230 nan 0.000 0.436 121 K N 1.264 121.670 120.400 0.009 0.000 2.295 121 K HA 0.376 4.690 4.320 -0.009 0.000 0.239 121 K C -1.172 175.430 176.600 0.004 0.000 0.991 121 K CA -1.182 55.109 56.287 0.007 0.000 0.845 121 K CB 1.395 33.899 32.500 0.006 0.000 1.197 121 K HN 0.362 nan 8.250 nan 0.000 0.441 122 D N 0.430 120.833 120.400 0.005 0.000 2.493 122 D HA 0.132 4.767 4.640 -0.009 0.000 0.240 122 D C 1.151 177.452 176.300 0.001 0.000 1.142 122 D CA 1.886 55.889 54.000 0.004 0.000 0.872 122 D CB 0.690 41.495 40.800 0.008 0.000 1.173 122 D HN 0.766 nan 8.370 nan 0.000 0.467 123 G N 2.482 111.280 108.800 -0.002 0.000 2.254 123 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.225 123 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.225 123 G C 0.105 175.000 174.900 -0.008 0.000 1.003 123 G CA -0.226 44.872 45.100 -0.004 0.000 0.622 123 G HN 0.540 nan 8.290 nan 0.000 0.507 124 D N 0.691 121.086 120.400 -0.010 0.000 2.423 124 D HA 0.436 5.071 4.640 -0.009 0.000 0.238 124 D C 0.505 176.789 176.300 -0.026 0.000 1.142 124 D CA 0.325 54.316 54.000 -0.015 0.000 0.884 124 D CB 1.710 42.503 40.800 -0.013 0.000 1.199 124 D HN 0.246 nan 8.370 nan 0.000 0.438 125 V N 3.383 123.279 119.914 -0.031 0.000 2.459 125 V HA 0.489 4.603 4.120 -0.009 0.000 0.295 125 V C 0.542 176.600 176.094 -0.060 0.000 1.029 125 V CA -0.633 61.642 62.300 -0.040 0.000 0.874 125 V CB 1.217 33.021 31.823 -0.032 0.000 0.985 125 V HN 0.398 nan 8.190 nan 0.000 0.438 126 I N 1.722 122.246 120.570 -0.077 0.000 3.294 126 I HA 0.775 4.939 4.170 -0.009 0.000 0.311 126 I C -0.780 175.277 176.117 -0.100 0.000 1.111 126 I CA -1.204 60.031 61.300 -0.107 0.000 0.976 126 I CB 2.506 40.417 38.000 -0.148 0.000 1.260 126 I HN 0.379 nan 8.210 nan 0.000 0.474 127 K N 1.785 122.116 120.400 -0.116 0.000 2.385 127 K HA 0.713 5.028 4.320 -0.009 0.000 0.248 127 K C -1.249 175.279 176.600 -0.120 0.000 0.955 127 K CA -0.730 55.496 56.287 -0.101 0.000 0.816 127 K CB 3.022 35.474 32.500 -0.080 0.000 1.250 127 K HN 0.709 nan 8.250 nan 0.000 0.434 128 I N -0.804 119.696 120.570 -0.116 0.000 2.689 128 I HA 0.604 4.768 4.170 -0.009 0.000 0.299 128 I C -1.354 174.699 176.117 -0.106 0.000 1.059 128 I CA -1.185 60.036 61.300 -0.132 0.000 1.055 128 I CB 1.809 39.703 38.000 -0.177 0.000 1.243 128 I HN 0.497 nan 8.210 nan 0.000 0.425 129 L N 6.047 127.212 121.223 -0.098 0.000 2.362 129 L HA 0.679 5.013 4.340 -0.009 0.000 0.275 129 L C -1.334 175.491 176.870 -0.076 0.000 0.998 129 L CA -0.511 54.288 54.840 -0.068 0.000 0.820 129 L CB 1.649 43.680 42.059 -0.048 0.000 1.270 129 L HN 0.641 nan 8.230 nan 0.000 0.415 130 I N 4.902 125.432 120.570 -0.067 0.000 2.433 130 I HA 0.415 4.579 4.170 -0.009 0.000 0.292 130 I C -0.519 175.601 176.117 0.005 0.000 1.001 130 I CA -0.664 60.586 61.300 -0.083 0.000 1.119 130 I CB 1.838 39.705 38.000 -0.222 0.000 1.289 130 I HN 0.540 nan 8.210 nan 0.000 0.438 131 K N 4.997 125.412 120.400 0.026 0.000 2.235 131 K HA 0.668 4.982 4.320 -0.009 0.000 0.266 131 K C -0.033 176.630 176.600 0.104 0.000 0.980 131 K CA -0.000 56.323 56.287 0.061 0.000 0.849 131 K CB 1.542 34.066 32.500 0.040 0.000 1.098 131 K HN 0.894 nan 8.250 nan 0.000 0.445 132 G N 2.945 111.820 108.800 0.125 0.000 2.757 132 G HA2 -0.184 3.771 3.960 -0.009 0.000 0.638 132 G HA3 -0.184 3.771 3.960 -0.009 0.000 0.638 132 G C -1.229 173.813 174.900 0.237 0.000 1.344 132 G CA -0.061 45.121 45.100 0.138 0.000 0.855 132 G HN 0.860 nan 8.290 nan 0.000 0.537 133 D N -2.412 118.085 120.400 0.161 0.000 2.825 133 D HA 0.447 5.082 4.640 -0.009 0.000 0.327 133 D C 1.303 177.614 176.300 0.018 0.000 1.277 133 D CA 0.022 54.092 54.000 0.116 0.000 0.950 133 D CB -0.003 40.753 40.800 -0.074 0.000 1.438 133 D HN 0.856 nan 8.370 nan 0.000 0.526 134 K N -0.929 119.421 120.400 -0.085 0.000 2.360 134 K HA -0.084 4.230 4.320 -0.009 0.000 0.201 134 K C -0.131 176.440 176.600 -0.048 0.000 1.046 134 K CA 1.289 57.539 56.287 -0.063 0.000 0.945 134 K CB -0.240 32.201 32.500 -0.098 0.000 0.750 134 K HN 0.256 nan 8.250 nan 0.000 0.464 135 D N 0.567 120.940 120.400 -0.046 0.000 2.395 135 D HA 0.111 4.746 4.640 -0.009 0.000 0.213 135 D C -0.081 176.211 176.300 -0.014 0.000 1.110 135 D CA 0.219 54.199 54.000 -0.032 0.000 0.835 135 D CB 0.511 41.288 40.800 -0.039 0.000 0.965 135 D HN 0.251 nan 8.370 nan 0.000 0.505 136 E N 0.000 120.200 120.200 0.000 0.000 2.725 136 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 136 E CA 0.000 56.408 56.400 0.013 0.000 0.976 136 E CB 0.000 29.717 29.700 0.028 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440