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 1s2l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDDGFT DATA SEQUENCE DPDEKNPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 0.966 121.360 120.400 -0.010 0.000 2.484 2 K HA 0.813 5.053 4.320 -0.134 0.000 0.280 2 K C 0.508 177.107 176.600 -0.001 0.000 1.013 2 K CA 0.401 56.684 56.287 -0.007 0.000 1.029 2 K CB -0.434 32.063 32.500 -0.005 0.000 0.902 2 K HN 2.251 nan 8.250 nan 0.000 0.481 3 A N 1.619 124.441 122.820 0.003 0.000 2.425 3 A HA 0.541 4.780 4.320 -0.134 0.000 0.249 3 A C 1.753 179.344 177.584 0.012 0.000 1.084 3 A CA 0.214 52.257 52.037 0.011 0.000 0.781 3 A CB 0.278 19.289 19.000 0.020 0.000 1.019 3 A HN 1.783 nan 8.150 nan 0.000 0.490 4 V N 1.605 121.526 119.914 0.012 0.000 2.548 4 V HA 0.349 4.388 4.120 -0.134 0.000 0.249 4 V C 1.010 177.113 176.094 0.015 0.000 1.055 4 V CA 2.724 65.031 62.300 0.011 0.000 1.065 4 V CB -1.399 30.430 31.823 0.010 0.000 0.681 4 V HN 1.539 nan 8.190 nan 0.000 0.462 5 V N -2.242 117.684 119.914 0.020 0.000 3.188 5 V HA 0.733 4.772 4.120 -0.134 0.000 0.305 5 V C -3.022 173.092 176.094 0.033 0.000 1.232 5 V CA -2.438 59.876 62.300 0.024 0.000 1.043 5 V CB 1.900 33.736 31.823 0.023 0.000 1.068 5 V HN 0.046 nan 8.190 nan 0.000 0.439 6 P HA 0.316 nan 4.420 nan 0.000 0.267 6 P C 0.498 177.833 177.300 0.059 0.000 1.205 6 P CA 0.928 64.060 63.100 0.055 0.000 0.765 6 P CB 0.769 32.503 31.700 0.057 0.000 0.828 7 T N -1.280 113.316 114.554 0.070 0.000 3.043 7 T HA 0.240 4.509 4.350 -0.134 0.000 0.272 7 T C 0.886 175.642 174.700 0.093 0.000 0.990 7 T CA -0.204 61.938 62.100 0.070 0.000 0.897 7 T CB -0.295 68.607 68.868 0.057 0.000 1.111 7 T HN 0.374 nan 8.240 nan 0.000 0.529 8 G N 1.678 110.552 108.800 0.122 0.000 2.354 8 G HA2 0.466 4.346 3.960 -0.134 0.000 0.266 8 G HA3 0.466 4.346 3.960 -0.134 0.000 0.266 8 G C -0.677 174.276 174.900 0.088 0.000 1.242 8 G CA -0.574 44.616 45.100 0.149 0.000 0.923 8 G HN 0.412 nan 8.290 nan 0.000 0.476 9 K N 3.319 123.774 120.400 0.092 0.000 2.507 9 K HA 0.257 4.497 4.320 -0.134 0.000 0.253 9 K C -0.466 176.185 176.600 0.084 0.000 0.969 9 K CA -0.764 55.588 56.287 0.108 0.000 0.908 9 K CB 1.761 34.333 32.500 0.119 0.000 1.127 9 K HN 0.276 nan 8.250 nan 0.000 0.437 10 I N 2.885 123.460 120.570 0.008 0.000 2.428 10 I HA 0.125 4.214 4.170 -0.134 0.000 0.289 10 I C -0.171 175.997 176.117 0.085 0.000 1.019 10 I CA -0.637 60.635 61.300 -0.047 0.000 1.351 10 I CB 0.252 38.093 38.000 -0.266 0.000 1.412 10 I HN 0.542 nan 8.210 nan 0.000 0.513 11 Y N 7.047 127.339 120.300 -0.012 0.000 2.417 11 Y HA 0.436 4.915 4.550 -0.119 0.000 0.336 11 Y C -0.675 175.147 175.900 -0.130 0.000 0.961 11 Y CA -0.950 57.166 58.100 0.027 0.000 1.215 11 Y CB 1.218 39.685 38.460 0.013 0.000 1.120 11 Y HN 0.470 nan 8.280 nan 0.000 0.499 12 L N 7.117 128.072 121.223 -0.446 0.000 2.282 12 L HA 0.589 4.849 4.340 -0.134 0.000 0.287 12 L C 0.230 176.856 176.870 -0.406 0.000 1.075 12 L CA -0.024 54.612 54.840 -0.340 0.000 0.839 12 L CB 0.161 42.136 42.059 -0.139 0.000 1.219 12 L HN 0.781 nan 8.230 nan 0.000 0.434 13 G N 2.973 111.432 108.800 -0.567 0.000 2.338 13 G HA2 0.550 4.429 3.960 -0.134 0.000 0.298 13 G HA3 0.550 4.429 3.960 -0.134 0.000 0.298 13 G C -0.898 174.129 174.900 0.211 0.000 1.140 13 G CA -0.056 44.920 45.100 -0.207 0.000 0.860 13 G HN 0.770 nan 8.290 nan 0.000 0.470 14 S N 2.402 118.324 115.700 0.369 0.000 2.642 14 S HA 0.521 4.910 4.470 -0.134 0.000 0.288 14 S C -3.116 171.767 174.600 0.471 0.000 1.080 14 S CA -0.759 57.697 58.200 0.427 0.000 0.854 14 S CB 1.539 64.987 63.200 0.413 0.000 1.065 14 S HN 0.347 nan 8.310 nan 0.000 0.450 15 P HA 0.454 nan 4.420 nan 0.000 0.272 15 P C -0.736 176.682 177.300 0.196 0.000 1.240 15 P CA -0.113 63.147 63.100 0.267 0.000 0.791 15 P CB 0.191 31.989 31.700 0.164 0.000 0.978 16 F N 0.379 120.120 119.950 -0.347 0.000 2.496 16 F HA 0.257 4.705 4.527 -0.133 0.000 0.373 16 F C -0.101 175.516 175.800 -0.305 0.000 1.379 16 F CA -0.275 57.432 58.000 -0.487 0.000 1.066 16 F CB -0.269 38.029 39.000 -1.170 0.000 1.338 16 F HN 0.175 nan 8.300 nan 0.000 0.505 17 Y N 0.868 120.985 120.300 -0.305 0.000 2.414 17 Y HA 0.605 5.075 4.550 -0.134 0.000 0.248 17 Y C 1.701 177.435 175.900 -0.276 0.000 1.054 17 Y CA 1.053 59.000 58.100 -0.255 0.000 1.156 17 Y CB -0.642 37.745 38.460 -0.122 0.000 1.051 17 Y HN 0.086 nan 8.280 nan 0.000 0.485 18 S N 1.276 116.849 115.700 -0.211 0.000 2.608 18 S HA 0.143 4.533 4.470 -0.134 0.000 0.261 18 S C 0.244 174.690 174.600 -0.256 0.000 1.314 18 S CA -0.349 57.681 58.200 -0.285 0.000 0.992 18 S CB -0.391 62.743 63.200 -0.111 0.000 0.935 18 S HN 0.459 nan 8.310 nan 0.000 0.564 19 D N -0.063 120.201 120.400 -0.226 0.000 2.232 19 D HA 0.344 4.903 4.640 -0.134 0.000 0.242 19 D C 1.589 177.803 176.300 -0.145 0.000 1.330 19 D CA 1.223 55.108 54.000 -0.192 0.000 0.954 19 D CB 0.024 40.736 40.800 -0.147 0.000 1.202 19 D HN 1.094 nan 8.370 nan 0.000 0.530 20 A N -0.564 122.184 122.820 -0.120 0.000 1.467 20 A HA -0.394 3.846 4.320 -0.134 0.000 0.224 20 A C 1.740 179.247 177.584 -0.129 0.000 0.387 20 A CA 2.371 54.343 52.037 -0.107 0.000 1.098 20 A CB -1.715 17.231 19.000 -0.091 0.000 1.464 20 A HN 0.665 nan 8.150 nan 0.000 0.719 21 Q N -1.271 118.459 119.800 -0.117 0.000 2.049 21 Q HA -0.064 4.196 4.340 -0.134 0.000 0.198 21 Q C 2.605 178.596 176.000 -0.016 0.000 0.971 21 Q CA 2.416 58.174 55.803 -0.075 0.000 0.833 21 Q CB -0.280 28.441 28.738 -0.029 0.000 0.896 21 Q HN 1.056 nan 8.270 nan 0.000 0.434 22 R N 1.054 121.474 120.500 -0.134 0.000 2.120 22 R HA -0.147 4.112 4.340 -0.134 0.000 0.234 22 R C 1.999 178.308 176.300 0.014 0.000 1.123 22 R CA 2.026 58.011 56.100 -0.193 0.000 0.975 22 R CB -1.847 28.069 30.300 -0.640 0.000 0.866 22 R HN 0.591 nan 8.270 nan 0.000 0.446 23 E N 1.141 121.309 120.200 -0.054 0.000 2.072 23 E HA -0.104 4.165 4.350 -0.134 0.000 0.190 23 E C 2.255 178.854 176.600 -0.002 0.000 0.982 23 E CA 1.026 57.408 56.400 -0.031 0.000 0.803 23 E CB -0.407 29.262 29.700 -0.052 0.000 0.755 23 E HN 0.774 nan 8.360 nan 0.000 0.453 24 R N 0.016 120.493 120.500 -0.038 0.000 2.080 24 R HA -0.041 4.219 4.340 -0.134 0.000 0.236 24 R C 2.854 179.211 176.300 0.095 0.000 1.137 24 R CA 1.471 57.559 56.100 -0.019 0.000 0.943 24 R CB -0.512 29.582 30.300 -0.342 0.000 0.846 24 R HN 0.431 nan 8.270 nan 0.000 0.431 25 A N 1.358 124.198 122.820 0.034 0.000 1.892 25 A HA -0.210 4.030 4.320 -0.134 0.000 0.218 25 A C 2.414 179.893 177.584 -0.174 0.000 1.188 25 A CA 1.940 53.906 52.037 -0.118 0.000 0.631 25 A CB -0.883 17.990 19.000 -0.212 0.000 0.822 25 A HN 0.448 nan 8.150 nan 0.000 0.447 26 A N -0.398 122.383 122.820 -0.065 0.000 1.859 26 A HA -0.250 3.989 4.320 -0.134 0.000 0.217 26 A C 2.177 179.703 177.584 -0.096 0.000 1.198 26 A CA 2.255 54.245 52.037 -0.078 0.000 0.629 26 A CB -0.561 18.427 19.000 -0.019 0.000 0.830 26 A HN 0.550 nan 8.150 nan 0.000 0.446 27 K N -0.667 119.691 120.400 -0.070 0.000 2.097 27 K HA -0.032 4.208 4.320 -0.134 0.000 0.205 27 K C 2.188 178.664 176.600 -0.207 0.000 1.050 27 K CA 1.009 57.200 56.287 -0.159 0.000 0.938 27 K CB -0.305 32.068 32.500 -0.211 0.000 0.718 27 K HN 0.410 nan 8.250 nan 0.000 0.442 28 A N 1.728 124.530 122.820 -0.030 0.000 1.865 28 A HA -0.237 4.003 4.320 -0.134 0.000 0.217 28 A C 1.879 179.418 177.584 -0.075 0.000 1.191 28 A CA 1.929 54.008 52.037 0.069 0.000 0.623 28 A CB -0.448 18.672 19.000 0.199 0.000 0.826 28 A HN 0.304 nan 8.150 nan 0.000 0.444 29 K N -0.320 119.986 120.400 -0.156 0.000 2.074 29 K HA -0.209 4.031 4.320 -0.134 0.000 0.209 29 K C 2.003 178.525 176.600 -0.131 0.000 1.048 29 K CA 1.819 57.997 56.287 -0.183 0.000 0.926 29 K CB -0.255 32.104 32.500 -0.235 0.000 0.713 29 K HN 0.658 nan 8.250 nan 0.000 0.444 30 E N 0.838 120.964 120.200 -0.125 0.000 2.051 30 E HA -0.183 4.087 4.350 -0.134 0.000 0.192 30 E C 2.111 178.657 176.600 -0.089 0.000 0.991 30 E CA 1.114 57.452 56.400 -0.103 0.000 0.799 30 E CB -0.147 29.487 29.700 -0.110 0.000 0.748 30 E HN 0.221 nan 8.360 nan 0.000 0.449 31 L N 0.617 121.774 121.223 -0.110 0.000 2.017 31 L HA -0.215 4.045 4.340 -0.134 0.000 0.208 31 L C 2.514 179.383 176.870 -0.002 0.000 1.073 31 L CA 1.010 55.809 54.840 -0.068 0.000 0.745 31 L CB -0.467 41.530 42.059 -0.104 0.000 0.894 31 L HN 0.168 nan 8.230 nan 0.000 0.432 32 L N -0.339 120.877 121.223 -0.011 0.000 2.083 32 L HA -0.187 4.072 4.340 -0.134 0.000 0.209 32 L C 2.869 179.726 176.870 -0.023 0.000 1.083 32 L CA 1.027 55.861 54.840 -0.010 0.000 0.752 32 L CB -0.791 41.211 42.059 -0.095 0.000 0.899 32 L HN 0.253 nan 8.230 nan 0.000 0.433 33 A N 0.149 122.940 122.820 -0.047 0.000 1.972 33 A HA -0.194 4.046 4.320 -0.134 0.000 0.219 33 A C 2.221 179.798 177.584 -0.012 0.000 1.169 33 A CA 1.489 53.502 52.037 -0.041 0.000 0.635 33 A CB -0.295 18.673 19.000 -0.054 0.000 0.810 33 A HN 0.352 nan 8.150 nan 0.000 0.446 34 K N -0.130 120.268 120.400 -0.002 0.000 2.487 34 K HA 0.017 4.257 4.320 -0.134 0.000 0.192 34 K C 0.197 176.821 176.600 0.041 0.000 1.027 34 K CA -0.139 56.155 56.287 0.012 0.000 1.054 34 K CB -0.021 32.482 32.500 0.005 0.000 0.824 34 K HN 0.314 nan 8.250 nan 0.000 0.510 35 N N 1.719 120.459 118.700 0.067 0.000 2.408 35 N HA 0.060 4.719 4.740 -0.134 0.000 0.257 35 N C -2.160 173.409 175.510 0.098 0.000 1.064 35 N CA -1.746 51.374 53.050 0.116 0.000 0.952 35 N CB 1.508 40.127 38.487 0.221 0.000 1.093 35 N HN -0.163 nan 8.380 nan 0.000 0.490 36 P HA -0.083 nan 4.420 nan 0.000 0.222 36 P C 1.021 178.367 177.300 0.077 0.000 1.147 36 P CA 1.011 64.149 63.100 0.063 0.000 0.790 36 P CB 0.266 31.994 31.700 0.046 0.000 0.780 37 S N -1.843 113.928 115.700 0.118 0.000 2.558 37 S HA 0.089 4.478 4.470 -0.134 0.000 0.217 37 S C 0.760 175.455 174.600 0.159 0.000 0.975 37 S CA -0.128 58.154 58.200 0.136 0.000 0.912 37 S CB -0.795 62.500 63.200 0.159 0.000 0.776 37 S HN 0.013 nan 8.310 nan 0.000 0.526 38 I N 1.689 122.339 120.570 0.134 0.000 2.395 38 I HA 0.393 4.483 4.170 -0.134 0.000 0.289 38 I C 1.130 177.281 176.117 0.057 0.000 1.023 38 I CA -0.365 60.978 61.300 0.072 0.000 1.350 38 I CB 1.561 39.557 38.000 -0.006 0.000 1.409 38 I HN 0.257 nan 8.210 nan 0.000 0.507 39 A N 5.583 128.445 122.820 0.070 0.000 2.085 39 A HA 0.117 4.356 4.320 -0.134 0.000 0.208 39 A C 0.573 178.244 177.584 0.144 0.000 1.191 39 A CA 0.737 52.827 52.037 0.088 0.000 0.799 39 A CB 0.251 19.304 19.000 0.087 0.000 0.877 39 A HN 0.797 nan 8.150 nan 0.000 0.473 40 H N -1.229 117.844 119.070 0.005 0.000 3.094 40 H HA 0.460 4.935 4.556 -0.135 0.000 0.335 40 H C -2.528 172.798 175.328 -0.002 0.000 1.254 40 H CA -0.268 55.788 56.048 0.013 0.000 1.240 40 H CB 1.619 31.402 29.762 0.036 0.000 1.936 40 H HN -0.039 nan 8.280 nan 0.000 0.536 41 V N 5.608 125.154 119.914 -0.614 0.000 2.483 41 V HA 0.280 4.319 4.120 -0.134 0.000 0.297 41 V C -0.613 175.221 176.094 -0.434 0.000 1.027 41 V CA -0.692 61.381 62.300 -0.377 0.000 0.855 41 V CB 1.542 33.194 31.823 -0.286 0.000 0.995 41 V HN 0.534 nan 8.190 nan 0.000 0.424 42 F N 6.028 125.841 119.950 -0.229 0.000 2.427 42 F HA 0.737 5.187 4.527 -0.128 0.000 0.346 42 F C -1.117 174.606 175.800 -0.129 0.000 1.120 42 F CA -1.015 56.938 58.000 -0.079 0.000 1.033 42 F CB 1.383 40.462 39.000 0.131 0.000 1.126 42 F HN 0.430 nan 8.300 nan 0.000 0.462 43 F N 9.673 129.028 119.950 -0.992 0.000 2.496 43 F HA 0.469 4.915 4.527 -0.134 0.000 0.341 43 F C -1.817 173.374 175.800 -1.016 0.000 1.134 43 F CA -2.967 54.549 58.000 -0.807 0.000 0.968 43 F CB 1.315 40.004 39.000 -0.518 0.000 1.205 43 F HN 0.329 nan 8.300 nan 0.000 0.436 44 P HA -0.241 nan 4.420 nan 0.000 0.218 44 P C 1.171 177.896 177.300 -0.958 0.000 1.146 44 P CA 1.701 64.232 63.100 -0.948 0.000 0.820 44 P CB -0.044 31.201 31.700 -0.760 0.000 0.778 45 F N -0.100 119.232 119.950 -1.031 0.000 2.789 45 F HA 0.046 4.494 4.527 -0.131 0.000 0.300 45 F C 1.958 177.574 175.800 -0.306 0.000 1.132 45 F CA 0.453 58.085 58.000 -0.613 0.000 1.404 45 F CB -0.616 37.906 39.000 -0.797 0.000 1.114 45 F HN -0.160 nan 8.300 nan 0.000 0.584 46 D N 0.481 120.784 120.400 -0.161 0.000 2.084 46 D HA -0.100 4.460 4.640 -0.134 0.000 0.196 46 D C 1.390 177.687 176.300 -0.004 0.000 0.985 46 D CA 1.377 55.361 54.000 -0.026 0.000 0.826 46 D CB -0.255 40.506 40.800 -0.065 0.000 0.978 46 D HN 0.195 nan 8.370 nan 0.000 0.456 47 D N -0.766 119.605 120.400 -0.049 0.000 1.971 47 D HA 0.447 5.007 4.640 -0.134 0.000 0.300 47 D C 0.570 176.914 176.300 0.073 0.000 1.091 47 D CA 1.264 55.280 54.000 0.026 0.000 0.835 47 D CB -0.003 40.823 40.800 0.044 0.000 1.002 47 D HN 0.257 nan 8.370 nan 0.000 0.343 48 G N -0.781 108.078 108.800 0.098 0.000 2.653 48 G HA2 0.120 4.000 3.960 -0.134 0.000 0.656 48 G HA3 0.120 4.000 3.960 -0.134 0.000 0.656 48 G C -1.506 173.532 174.900 0.231 0.000 1.419 48 G CA -0.951 44.257 45.100 0.180 0.000 0.862 48 G HN 0.229 nan 8.290 nan 0.000 0.639 49 F N 2.081 122.099 119.950 0.114 0.000 2.399 49 F HA 0.791 5.240 4.527 -0.130 0.000 0.334 49 F C 0.459 176.440 175.800 0.302 0.000 1.097 49 F CA -0.245 57.814 58.000 0.099 0.000 1.076 49 F CB 2.055 40.997 39.000 -0.097 0.000 1.162 49 F HN 0.470 nan 8.300 nan 0.000 0.495 50 T N 4.796 118.968 114.554 -0.637 0.000 2.786 50 T HA 0.181 4.451 4.350 -0.134 0.000 0.283 50 T C -1.371 172.905 174.700 -0.705 0.000 0.992 50 T CA -0.499 61.369 62.100 -0.387 0.000 0.954 50 T CB 0.848 69.583 68.868 -0.222 0.000 0.934 50 T HN 0.497 nan 8.240 nan 0.000 0.440 51 D N 4.099 124.380 120.400 -0.198 0.000 2.412 51 D HA 0.341 4.901 4.640 -0.134 0.000 0.224 51 D C -1.586 174.704 176.300 -0.017 0.000 1.093 51 D CA -2.489 51.501 54.000 -0.017 0.000 0.850 51 D CB 1.594 42.571 40.800 0.294 0.000 1.046 51 D HN 0.070 nan 8.370 nan 0.000 0.507 52 P HA -0.136 nan 4.420 nan 0.000 0.217 52 P C 0.376 177.679 177.300 0.005 0.000 1.148 52 P CA 1.021 64.109 63.100 -0.020 0.000 0.834 52 P CB 0.297 31.991 31.700 -0.011 0.000 0.783 53 D N -1.231 119.187 120.400 0.031 0.000 2.340 53 D HA -0.030 4.530 4.640 -0.134 0.000 0.220 53 D C 0.512 176.828 176.300 0.027 0.000 1.039 53 D CA 0.424 54.443 54.000 0.032 0.000 0.866 53 D CB 0.015 40.844 40.800 0.048 0.000 0.913 53 D HN 0.350 nan 8.370 nan 0.000 0.523 54 E N 1.355 121.569 120.200 0.023 0.000 2.046 54 E HA 0.343 4.613 4.350 -0.134 0.000 0.279 54 E C -0.214 176.371 176.600 -0.026 0.000 0.989 54 E CA -0.347 56.055 56.400 0.003 0.000 0.798 54 E CB 0.322 30.026 29.700 0.008 0.000 1.086 54 E HN -0.045 nan 8.360 nan 0.000 0.399 55 K N 2.093 122.478 120.400 -0.025 0.000 2.143 55 K HA 0.381 4.620 4.320 -0.134 0.000 0.272 55 K C 0.457 177.031 176.600 -0.043 0.000 1.001 55 K CA 0.244 56.513 56.287 -0.030 0.000 0.915 55 K CB 0.123 32.611 32.500 -0.019 0.000 1.047 55 K HN 0.897 nan 8.250 nan 0.000 0.458 56 N N 0.998 119.671 118.700 -0.044 0.000 2.705 56 N HA -0.104 4.556 4.740 -0.134 0.000 0.255 56 N C -1.553 173.913 175.510 -0.073 0.000 1.008 56 N CA 0.719 53.739 53.050 -0.049 0.000 0.742 56 N CB -2.126 36.339 38.487 -0.037 0.000 0.906 56 N HN 0.746 nan 8.380 nan 0.000 0.541 57 P HA 0.481 nan 4.420 nan 0.000 0.264 57 P C 0.187 177.399 177.300 -0.148 0.000 1.193 57 P CA 1.084 64.083 63.100 -0.168 0.000 0.763 57 P CB 0.732 32.293 31.700 -0.233 0.000 0.810 58 E N 3.452 123.558 120.200 -0.156 0.000 2.234 58 E HA 0.382 4.651 4.350 -0.134 0.000 0.266 58 E C -0.328 176.192 176.600 -0.134 0.000 0.877 58 E CA -0.864 55.471 56.400 -0.109 0.000 0.758 58 E CB 0.849 30.506 29.700 -0.071 0.000 1.170 58 E HN 0.479 nan 8.360 nan 0.000 0.415 59 I N 2.130 122.651 120.570 -0.083 0.000 2.598 59 I HA 0.377 4.466 4.170 -0.134 0.000 0.284 59 I C 1.645 177.715 176.117 -0.079 0.000 1.140 59 I CA 1.705 62.965 61.300 -0.067 0.000 1.420 59 I CB 0.718 38.746 38.000 0.047 0.000 1.387 59 I HN 1.051 nan 8.210 nan 0.000 0.553 60 G N 4.211 112.954 108.800 -0.095 0.000 2.213 60 G HA2 -0.177 3.703 3.960 -0.134 0.000 0.236 60 G HA3 -0.177 3.703 3.960 -0.134 0.000 0.236 60 G C 0.430 175.285 174.900 -0.075 0.000 0.991 60 G CA -0.165 44.874 45.100 -0.101 0.000 0.629 60 G HN 0.931 nan 8.290 nan 0.000 0.517 61 G N -0.641 108.110 108.800 -0.082 0.000 2.568 61 G HA2 0.641 4.520 3.960 -0.134 0.000 0.293 61 G HA3 0.641 4.520 3.960 -0.134 0.000 0.293 61 G C 0.234 175.094 174.900 -0.068 0.000 1.347 61 G CA -0.866 44.193 45.100 -0.068 0.000 1.039 61 G HN 0.590 nan 8.290 nan 0.000 0.523 62 I N 1.116 121.654 120.570 -0.052 0.000 2.598 62 I HA 0.162 4.252 4.170 -0.134 0.000 0.284 62 I C 0.164 176.247 176.117 -0.057 0.000 1.140 62 I CA -0.082 61.197 61.300 -0.036 0.000 1.420 62 I CB 0.462 38.449 38.000 -0.022 0.000 1.387 62 I HN 0.124 nan 8.210 nan 0.000 0.553 63 R N 4.237 124.721 120.500 -0.026 0.000 2.778 63 R HA 0.394 4.654 4.340 -0.134 0.000 0.277 63 R C -0.273 176.078 176.300 0.086 0.000 0.977 63 R CA -0.865 55.218 56.100 -0.028 0.000 0.950 63 R CB 1.700 31.985 30.300 -0.024 0.000 1.165 63 R HN 0.729 nan 8.270 nan 0.000 0.474 64 S N 0.467 116.239 115.700 0.120 0.000 2.573 64 S HA -0.011 4.379 4.470 -0.134 0.000 0.277 64 S C 1.229 175.948 174.600 0.200 0.000 1.346 64 S CA -0.412 57.877 58.200 0.149 0.000 1.034 64 S CB 0.594 63.894 63.200 0.167 0.000 0.879 64 S HN 0.630 nan 8.310 nan 0.000 0.528 65 M N 2.601 122.278 119.600 0.129 0.000 2.229 65 M HA 0.017 4.416 4.480 -0.134 0.000 0.264 65 M C 1.628 177.988 176.300 0.099 0.000 1.063 65 M CA 1.345 56.702 55.300 0.095 0.000 1.114 65 M CB -0.885 31.745 32.600 0.050 0.000 1.387 65 M HN 0.666 nan 8.290 nan 0.000 0.420 66 V N -1.140 118.856 119.914 0.137 0.000 2.358 66 V HA -0.270 3.769 4.120 -0.134 0.000 0.246 66 V C 1.989 178.173 176.094 0.150 0.000 1.047 66 V CA 1.996 64.372 62.300 0.126 0.000 1.035 66 V CB -1.030 30.914 31.823 0.202 0.000 0.658 66 V HN 0.786 nan 8.190 nan 0.000 0.452 67 W N 1.161 122.554 121.300 0.155 0.000 2.381 67 W HA -0.130 4.452 4.660 -0.129 0.000 0.301 67 W C 2.659 179.224 176.519 0.076 0.000 1.205 67 W CA 1.551 59.034 57.345 0.230 0.000 1.285 67 W CB -0.144 29.444 29.460 0.214 0.000 1.133 67 W HN 0.036 nan 8.180 nan 0.000 0.521 68 R N 0.085 120.708 120.500 0.204 0.000 2.070 68 R HA -0.179 4.081 4.340 -0.134 0.000 0.233 68 R C 1.870 178.067 176.300 -0.172 0.000 1.137 68 R CA 1.917 58.018 56.100 0.002 0.000 0.945 68 R CB -0.814 29.550 30.300 0.108 0.000 0.845 68 R HN 0.128 nan 8.270 nan 0.000 0.430 69 D N 0.413 120.738 120.400 -0.125 0.000 2.097 69 D HA -0.138 4.422 4.640 -0.134 0.000 0.195 69 D C 1.819 177.984 176.300 -0.226 0.000 0.989 69 D CA 1.633 55.560 54.000 -0.123 0.000 0.827 69 D CB -0.247 40.493 40.800 -0.100 0.000 0.966 69 D HN 0.269 nan 8.370 nan 0.000 0.456 70 A N 0.242 122.798 122.820 -0.439 0.000 1.930 70 A HA -0.128 4.112 4.320 -0.134 0.000 0.217 70 A C 2.361 179.625 177.584 -0.534 0.000 1.175 70 A CA 1.926 53.574 52.037 -0.649 0.000 0.627 70 A CB -0.686 17.442 19.000 -1.452 0.000 0.815 70 A HN 0.213 nan 8.150 nan 0.000 0.443 71 T N -1.737 112.444 114.554 -0.622 0.000 2.812 71 T HA -0.099 4.171 4.350 -0.134 0.000 0.264 71 T C 1.820 176.318 174.700 -0.337 0.000 1.042 71 T CA 1.433 63.182 62.100 -0.584 0.000 1.140 71 T CB -0.423 67.780 68.868 -1.107 0.000 0.870 71 T HN 0.551 nan 8.240 nan 0.000 0.445 72 Y N 2.163 122.224 120.300 -0.398 0.000 2.165 72 Y HA -0.198 4.270 4.550 -0.136 0.000 0.286 72 Y C 2.664 178.414 175.900 -0.249 0.000 1.155 72 Y CA 1.665 59.592 58.100 -0.288 0.000 1.164 72 Y CB -0.440 37.872 38.460 -0.247 0.000 0.978 72 Y HN 0.072 nan 8.280 nan 0.000 0.513 73 Q N 0.713 120.359 119.800 -0.257 0.000 2.119 73 Q HA -0.169 4.090 4.340 -0.134 0.000 0.201 73 Q C 1.831 177.648 176.000 -0.305 0.000 0.972 73 Q CA 2.013 57.630 55.803 -0.311 0.000 0.847 73 Q CB -0.531 28.082 28.738 -0.207 0.000 0.903 73 Q HN 0.454 nan 8.270 nan 0.000 0.433 74 N N 0.742 119.293 118.700 -0.248 0.000 2.104 74 N HA -0.144 4.516 4.740 -0.134 0.000 0.190 74 N C 1.051 176.463 175.510 -0.162 0.000 1.024 74 N CA 1.571 54.526 53.050 -0.158 0.000 0.853 74 N CB -0.336 38.118 38.487 -0.055 0.000 1.008 74 N HN 0.357 nan 8.380 nan 0.000 0.424 75 D N 0.555 120.849 120.400 -0.177 0.000 2.097 75 D HA -0.021 4.538 4.640 -0.134 0.000 0.197 75 D C 2.152 178.244 176.300 -0.347 0.000 0.984 75 D CA 0.443 54.384 54.000 -0.099 0.000 0.826 75 D CB -0.332 40.396 40.800 -0.120 0.000 0.973 75 D HN 0.209 nan 8.370 nan 0.000 0.460 76 L N 0.429 121.322 121.223 -0.550 0.000 2.131 76 L HA -0.130 4.129 4.340 -0.134 0.000 0.210 76 L C 2.339 178.949 176.870 -0.433 0.000 1.092 76 L CA 1.063 55.524 54.840 -0.633 0.000 0.759 76 L CB -0.639 41.002 42.059 -0.697 0.000 0.903 76 L HN 0.056 nan 8.230 nan 0.000 0.435 77 T N -0.211 114.120 114.554 -0.372 0.000 2.777 77 T HA -0.108 4.161 4.350 -0.134 0.000 0.266 77 T C 1.835 176.290 174.700 -0.409 0.000 1.040 77 T CA 1.346 63.254 62.100 -0.322 0.000 1.141 77 T CB -0.367 68.332 68.868 -0.282 0.000 0.868 77 T HN 0.561 nan 8.240 nan 0.000 0.444 78 G N 1.077 109.525 108.800 -0.586 0.000 2.418 78 G HA2 -0.134 3.746 3.960 -0.134 0.000 0.217 78 G HA3 -0.134 3.746 3.960 -0.134 0.000 0.217 78 G C 1.526 176.254 174.900 -0.286 0.000 1.158 78 G CA 0.456 45.111 45.100 -0.741 0.000 0.771 78 G HN 0.481 nan 8.290 nan 0.000 0.545 79 I N 0.686 120.982 120.570 -0.456 0.000 2.315 79 I HA -0.161 3.929 4.170 -0.134 0.000 0.248 79 I C 3.024 179.025 176.117 -0.193 0.000 1.117 79 I CA 1.244 62.266 61.300 -0.463 0.000 1.404 79 I CB -0.124 37.518 38.000 -0.597 0.000 1.071 79 I HN 0.273 nan 8.210 nan 0.000 0.419 80 S N 1.067 116.656 115.700 -0.185 0.000 2.356 80 S HA -0.187 4.202 4.470 -0.134 0.000 0.223 80 S C 1.891 176.442 174.600 -0.082 0.000 1.032 80 S CA 1.761 59.903 58.200 -0.096 0.000 1.005 80 S CB -0.263 62.875 63.200 -0.104 0.000 0.867 80 S HN 0.411 nan 8.310 nan 0.000 0.449 81 N N 1.874 120.499 118.700 -0.125 0.000 2.309 81 N HA 0.133 4.793 4.740 -0.134 0.000 0.182 81 N C 0.718 176.208 175.510 -0.033 0.000 1.018 81 N CA 0.825 53.815 53.050 -0.099 0.000 0.876 81 N CB -0.856 37.533 38.487 -0.163 0.000 0.972 81 N HN 0.531 nan 8.380 nan 0.000 0.434 82 A N 0.253 123.072 122.820 -0.000 0.000 2.406 82 A HA 0.256 4.496 4.320 -0.134 0.000 0.243 82 A C 1.401 179.029 177.584 0.074 0.000 1.082 82 A CA 0.445 52.528 52.037 0.076 0.000 0.786 82 A CB 0.183 19.271 19.000 0.146 0.000 1.029 82 A HN 0.381 nan 8.150 nan 0.000 0.495 83 T N -3.125 111.491 114.554 0.102 0.000 3.015 83 T HA 0.269 4.539 4.350 -0.134 0.000 0.250 83 T C 0.554 175.341 174.700 0.146 0.000 1.057 83 T CA 0.648 62.813 62.100 0.109 0.000 1.066 83 T CB -1.197 67.740 68.868 0.114 0.000 0.959 83 T HN 1.665 nan 8.240 nan 0.000 0.488 84 C N -0.369 119.035 119.300 0.172 0.000 3.288 84 C HA 0.919 5.299 4.460 -0.134 0.000 0.318 84 C C 0.119 175.242 174.990 0.222 0.000 1.356 84 C CA -0.850 58.300 59.018 0.219 0.000 1.359 84 C CB 1.269 29.196 27.740 0.313 0.000 1.688 84 C HN 0.539 nan 8.230 nan 0.000 0.467 85 G N 0.321 109.284 108.800 0.273 0.000 2.416 85 G HA2 0.680 4.560 3.960 -0.134 0.000 0.329 85 G HA3 0.680 4.560 3.960 -0.134 0.000 0.329 85 G C -1.405 173.613 174.900 0.197 0.000 1.173 85 G CA -0.608 44.657 45.100 0.275 0.000 0.929 85 G HN 1.279 nan 8.290 nan 0.000 0.475 86 V N 1.889 121.744 119.914 -0.098 0.000 2.409 86 V HA 0.440 4.480 4.120 -0.134 0.000 0.290 86 V C -1.184 174.763 176.094 -0.244 0.000 1.017 86 V CA -0.613 61.676 62.300 -0.019 0.000 0.841 86 V CB 0.953 32.775 31.823 -0.002 0.000 1.003 86 V HN 0.608 nan 8.190 nan 0.000 0.426 87 F N 4.921 124.966 119.950 0.157 0.000 2.427 87 F HA 0.532 4.976 4.527 -0.139 0.000 0.348 87 F C -0.142 175.800 175.800 0.236 0.000 1.125 87 F CA -0.868 57.257 58.000 0.208 0.000 0.989 87 F CB 1.718 40.838 39.000 0.199 0.000 1.165 87 F HN 0.210 nan 8.300 nan 0.000 0.442 88 L N 5.205 126.658 121.223 0.382 0.000 2.401 88 L HA 0.070 4.330 4.340 -0.134 0.000 0.283 88 L C -0.679 176.474 176.870 0.472 0.000 1.151 88 L CA -0.442 54.647 54.840 0.414 0.000 0.942 88 L CB -1.365 40.858 42.059 0.274 0.000 1.283 88 L HN 0.430 nan 8.230 nan 0.000 0.442 89 Y N 2.375 122.864 120.300 0.314 0.000 2.477 89 Y HA 0.177 4.648 4.550 -0.132 0.000 0.349 89 Y C 0.618 176.654 175.900 0.225 0.000 0.977 89 Y CA -0.746 57.495 58.100 0.235 0.000 1.214 89 Y CB 0.420 38.968 38.460 0.146 0.000 1.124 89 Y HN 0.482 nan 8.280 nan 0.000 0.521 90 D N 5.984 126.373 120.400 -0.020 0.000 2.346 90 D HA -0.016 4.544 4.640 -0.134 0.000 0.260 90 D C 0.816 177.040 176.300 -0.128 0.000 1.252 90 D CA 0.137 54.125 54.000 -0.019 0.000 0.895 90 D CB 0.868 41.634 40.800 -0.056 0.000 1.097 90 D HN 0.588 nan 8.370 nan 0.000 0.489 91 M N 2.545 122.156 119.600 0.019 0.000 2.492 91 M HA -0.058 4.342 4.480 -0.134 0.000 0.262 91 M C 0.797 177.106 176.300 0.014 0.000 1.090 91 M CA 0.622 55.949 55.300 0.044 0.000 1.110 91 M CB -0.237 32.453 32.600 0.151 0.000 1.407 91 M HN 0.324 nan 8.290 nan 0.000 0.470 92 D N -0.259 120.125 120.400 -0.026 0.000 2.240 92 D HA -0.021 4.539 4.640 -0.134 0.000 0.206 92 D C 0.745 177.017 176.300 -0.047 0.000 0.963 92 D CA 0.804 54.769 54.000 -0.058 0.000 0.863 92 D CB 0.237 40.955 40.800 -0.138 0.000 0.973 92 D HN 0.209 nan 8.370 nan 0.000 0.501 93 Q N 0.822 120.586 119.800 -0.060 0.000 2.771 93 Q HA 0.281 4.541 4.340 -0.134 0.000 0.247 93 Q C -1.164 174.782 176.000 -0.090 0.000 0.986 93 Q CA -0.198 55.575 55.803 -0.050 0.000 0.713 93 Q CB 0.420 29.137 28.738 -0.035 0.000 1.241 93 Q HN 0.029 nan 8.270 nan 0.000 0.488 94 L N 2.213 123.382 121.223 -0.089 0.000 2.578 94 L HA 0.079 4.339 4.340 -0.134 0.000 0.279 94 L C 0.424 177.237 176.870 -0.095 0.000 1.227 94 L CA 0.636 55.386 54.840 -0.150 0.000 0.900 94 L CB 0.338 42.382 42.059 -0.026 0.000 1.144 94 L HN 0.550 nan 8.230 nan 0.000 0.496 95 D N 3.253 123.567 120.400 -0.144 0.000 2.392 95 D HA 0.022 4.582 4.640 -0.134 0.000 0.228 95 D C 0.471 176.837 176.300 0.111 0.000 1.074 95 D CA -0.465 53.542 54.000 0.012 0.000 0.838 95 D CB 1.448 42.280 40.800 0.054 0.000 1.067 95 D HN 0.581 nan 8.370 nan 0.000 0.511 96 D N 2.497 122.967 120.400 0.117 0.000 2.269 96 D HA -0.086 4.474 4.640 -0.134 0.000 0.208 96 D C 1.738 178.158 176.300 0.200 0.000 0.963 96 D CA 0.458 54.551 54.000 0.155 0.000 0.864 96 D CB -0.384 40.487 40.800 0.118 0.000 0.936 96 D HN 0.521 nan 8.370 nan 0.000 0.505 97 G N 0.330 109.237 108.800 0.179 0.000 2.402 97 G HA2 -0.227 3.652 3.960 -0.134 0.000 0.216 97 G HA3 -0.227 3.652 3.960 -0.134 0.000 0.216 97 G C 1.818 176.903 174.900 0.308 0.000 1.162 97 G CA 0.881 46.095 45.100 0.190 0.000 0.777 97 G HN 0.343 nan 8.290 nan 0.000 0.539 98 S N 0.949 116.853 115.700 0.340 0.000 2.368 98 S HA 0.041 4.431 4.470 -0.134 0.000 0.224 98 S C 2.788 177.505 174.600 0.194 0.000 1.029 98 S CA 1.094 59.544 58.200 0.418 0.000 0.988 98 S CB -0.326 63.206 63.200 0.554 0.000 0.838 98 S HN 0.561 nan 8.310 nan 0.000 0.462 99 A N 0.907 123.878 122.820 0.252 0.000 1.902 99 A HA -0.086 4.154 4.320 -0.134 0.000 0.217 99 A C 1.889 179.528 177.584 0.091 0.000 1.181 99 A CA 1.417 53.526 52.037 0.120 0.000 0.623 99 A CB -0.876 18.241 19.000 0.195 0.000 0.818 99 A HN 0.545 nan 8.150 nan 0.000 0.443 100 F N 1.022 121.005 119.950 0.055 0.000 2.102 100 F HA -0.195 4.261 4.527 -0.117 0.000 0.298 100 F C 2.185 178.029 175.800 0.074 0.000 1.105 100 F CA 2.277 60.322 58.000 0.077 0.000 1.239 100 F CB -0.188 38.881 39.000 0.114 0.000 0.991 100 F HN 0.354 nan 8.300 nan 0.000 0.474 101 E N 0.607 121.035 120.200 0.380 0.000 2.150 101 E HA -0.194 4.076 4.350 -0.134 0.000 0.193 101 E C 2.298 178.902 176.600 0.006 0.000 0.985 101 E CA 1.557 58.108 56.400 0.250 0.000 0.814 101 E CB -0.234 29.748 29.700 0.470 0.000 0.752 101 E HN 0.531 nan 8.360 nan 0.000 0.466 102 I N 0.919 121.314 120.570 -0.291 0.000 2.226 102 I HA -0.181 3.909 4.170 -0.134 0.000 0.245 102 I C 2.550 178.546 176.117 -0.201 0.000 1.100 102 I CA 1.228 62.274 61.300 -0.423 0.000 1.374 102 I CB -0.502 37.138 38.000 -0.600 0.000 1.057 102 I HN 0.168 nan 8.210 nan 0.000 0.413 103 G N 0.212 108.900 108.800 -0.186 0.000 2.408 103 G HA2 -0.276 3.604 3.960 -0.134 0.000 0.217 103 G HA3 -0.276 3.604 3.960 -0.134 0.000 0.217 103 G C 1.643 176.426 174.900 -0.195 0.000 1.150 103 G CA 0.299 45.283 45.100 -0.192 0.000 0.776 103 G HN 0.298 nan 8.290 nan 0.000 0.542 104 F N 0.968 120.701 119.950 -0.361 0.000 2.102 104 F HA -0.004 4.500 4.527 -0.038 0.000 0.298 104 F C 2.871 178.541 175.800 -0.216 0.000 1.105 104 F CA 1.573 59.372 58.000 -0.335 0.000 1.239 104 F CB 0.008 38.792 39.000 -0.360 0.000 0.991 104 F HN 0.031 nan 8.300 nan 0.000 0.474 105 M N -0.534 119.139 119.600 0.122 0.000 2.117 105 M HA -0.192 4.208 4.480 -0.134 0.000 0.262 105 M C 2.137 178.416 176.300 -0.035 0.000 1.065 105 M CA 1.300 56.644 55.300 0.074 0.000 1.114 105 M CB -0.424 32.248 32.600 0.121 0.000 1.361 105 M HN -0.014 nan 8.290 nan 0.000 0.408 106 R N 0.365 120.813 120.500 -0.086 0.000 2.115 106 R HA 0.010 4.270 4.340 -0.134 0.000 0.230 106 R C 2.182 178.329 176.300 -0.254 0.000 1.111 106 R CA 1.430 57.453 56.100 -0.129 0.000 0.976 106 R CB -1.158 29.066 30.300 -0.126 0.000 0.870 106 R HN 0.410 nan 8.270 nan 0.000 0.445 107 A N 0.646 123.286 122.820 -0.299 0.000 1.972 107 A HA -0.074 4.165 4.320 -0.134 0.000 0.219 107 A C 1.937 179.237 177.584 -0.473 0.000 1.169 107 A CA 1.135 52.928 52.037 -0.408 0.000 0.635 107 A CB -0.309 18.422 19.000 -0.448 0.000 0.810 107 A HN 0.212 nan 8.150 nan 0.000 0.446 108 M N -1.834 117.571 119.600 -0.324 0.000 2.563 108 M HA 0.122 4.522 4.480 -0.134 0.000 0.231 108 M C 0.101 176.362 176.300 -0.066 0.000 1.136 108 M CA 0.280 55.468 55.300 -0.186 0.000 1.026 108 M CB -0.301 32.256 32.600 -0.071 0.000 1.597 108 M HN 0.617 nan 8.290 nan 0.000 0.495 109 H N -1.092 117.950 119.070 -0.047 0.000 2.992 109 H HA -0.142 4.330 4.556 -0.139 0.000 0.266 109 H C -0.382 174.949 175.328 0.004 0.000 1.200 109 H CA 0.589 56.623 56.048 -0.024 0.000 1.135 109 H CB -1.539 28.208 29.762 -0.024 0.000 1.282 109 H HN 0.391 nan 8.280 nan 0.000 0.351 110 K N 2.040 122.489 120.400 0.082 0.000 2.174 110 K HA 0.245 4.484 4.320 -0.134 0.000 0.275 110 K C -2.233 174.431 176.600 0.106 0.000 1.015 110 K CA -1.683 54.663 56.287 0.099 0.000 0.933 110 K CB 0.897 33.454 32.500 0.095 0.000 1.025 110 K HN 0.016 nan 8.250 nan 0.000 0.463 111 P HA 0.031 nan 4.420 nan 0.000 0.271 111 P C -0.722 176.681 177.300 0.171 0.000 1.218 111 P CA -0.208 62.976 63.100 0.139 0.000 0.780 111 P CB 0.785 32.583 31.700 0.164 0.000 0.901 112 V N 4.481 124.484 119.914 0.148 0.000 2.525 112 V HA 0.251 4.290 4.120 -0.134 0.000 0.299 112 V C 0.209 176.395 176.094 0.154 0.000 1.034 112 V CA -0.699 61.719 62.300 0.196 0.000 0.863 112 V CB 1.798 33.699 31.823 0.131 0.000 0.999 112 V HN 0.380 nan 8.190 nan 0.000 0.423 113 I N 5.638 126.331 120.570 0.205 0.000 2.315 113 I HA 0.360 4.449 4.170 -0.134 0.000 0.291 113 I C -0.206 175.995 176.117 0.140 0.000 1.006 113 I CA -0.429 60.930 61.300 0.098 0.000 1.265 113 I CB 1.293 39.335 38.000 0.069 0.000 1.387 113 I HN 0.420 nan 8.210 nan 0.000 0.475 114 L N 8.254 129.496 121.223 0.032 0.000 2.289 114 L HA 0.449 4.709 4.340 -0.134 0.000 0.285 114 L C -0.314 176.548 176.870 -0.014 0.000 1.049 114 L CA -0.126 54.722 54.840 0.013 0.000 0.804 114 L CB 1.489 43.472 42.059 -0.126 0.000 1.195 114 L HN 0.319 nan 8.230 nan 0.000 0.428 115 V N 7.411 127.342 119.914 0.027 0.000 2.266 115 V HA 0.362 4.402 4.120 -0.134 0.000 0.266 115 V C -2.184 173.800 176.094 -0.184 0.000 1.036 115 V CA -1.205 61.018 62.300 -0.129 0.000 0.828 115 V CB 0.822 32.582 31.823 -0.104 0.000 1.081 115 V HN 0.699 nan 8.190 nan 0.000 0.449 116 P HA 0.374 nan 4.420 nan 0.000 0.275 116 P C -1.093 176.000 177.300 -0.345 0.000 1.227 116 P CA -0.066 62.996 63.100 -0.064 0.000 0.781 116 P CB 1.103 32.819 31.700 0.026 0.000 0.906 117 F N 0.760 120.732 119.950 0.037 0.000 2.551 117 F HA 0.548 4.994 4.527 -0.135 0.000 0.316 117 F C 0.468 176.279 175.800 0.017 0.000 1.089 117 F CA 0.052 58.050 58.000 -0.004 0.000 0.915 117 F CB 2.465 41.436 39.000 -0.048 0.000 1.186 117 F HN 0.297 nan 8.300 nan 0.000 0.456 118 T N -1.950 112.725 114.554 0.202 0.000 3.041 118 T HA 0.555 4.825 4.350 -0.134 0.000 0.321 118 T C -0.275 174.476 174.700 0.086 0.000 1.184 118 T CA -0.351 61.812 62.100 0.104 0.000 1.050 118 T CB 1.491 70.421 68.868 0.104 0.000 1.159 118 T HN 0.671 nan 8.240 nan 0.000 0.469 119 E N -0.016 120.180 120.200 -0.007 0.000 2.474 119 E HA 0.157 4.426 4.350 -0.134 0.000 0.195 119 E C 0.442 177.192 176.600 0.250 0.000 1.039 119 E CA 0.069 56.504 56.400 0.059 0.000 0.881 119 E CB -0.441 29.252 29.700 -0.011 0.000 0.970 119 E HN 0.965 nan 8.360 nan 0.000 0.486 120 H N -0.242 118.862 119.070 0.058 0.000 2.355 120 H HA 0.207 4.683 4.556 -0.133 0.000 0.232 120 H C -1.933 173.420 175.328 0.041 0.000 1.422 120 H CA -2.084 53.990 56.048 0.044 0.000 1.261 120 H CB 1.469 31.255 29.762 0.040 0.000 1.595 120 H HN 0.162 nan 8.280 nan 0.000 0.529 121 P HA -0.212 nan 4.420 nan 0.000 0.226 121 P C 1.607 178.940 177.300 0.055 0.000 1.146 121 P CA 1.029 64.179 63.100 0.082 0.000 0.773 121 P CB 0.332 32.070 31.700 0.065 0.000 0.772 122 E N -0.565 119.672 120.200 0.061 0.000 2.447 122 E HA 0.025 4.295 4.350 -0.134 0.000 0.195 122 E C 0.392 177.010 176.600 0.029 0.000 1.028 122 E CA 0.484 56.901 56.400 0.028 0.000 0.876 122 E CB -0.152 29.554 29.700 0.010 0.000 0.885 122 E HN 0.175 nan 8.360 nan 0.000 0.500 123 K N 1.249 121.687 120.400 0.064 0.000 2.117 123 K HA 0.169 4.409 4.320 -0.134 0.000 0.240 123 K C 0.204 176.837 176.600 0.056 0.000 1.031 123 K CA -0.516 55.810 56.287 0.065 0.000 0.909 123 K CB 0.667 33.242 32.500 0.125 0.000 1.097 123 K HN 0.043 nan 8.250 nan 0.000 0.492 124 E N 1.401 121.633 120.200 0.053 0.000 2.492 124 E HA -0.136 4.134 4.350 -0.134 0.000 0.266 124 E C -0.318 176.321 176.600 0.065 0.000 1.047 124 E CA 0.852 57.281 56.400 0.049 0.000 0.968 124 E CB 0.409 30.141 29.700 0.053 0.000 0.960 124 E HN 0.202 nan 8.360 nan 0.000 0.452 125 K N 1.518 121.943 120.400 0.041 0.000 2.473 125 K HA 0.371 4.611 4.320 -0.134 0.000 0.246 125 K C -1.021 175.677 176.600 0.163 0.000 1.011 125 K CA -0.263 56.035 56.287 0.018 0.000 0.984 125 K CB 0.473 32.842 32.500 -0.218 0.000 1.250 125 K HN 0.397 nan 8.250 nan 0.000 0.454 126 K N 3.361 123.964 120.400 0.338 0.000 2.502 126 K HA 0.604 4.843 4.320 -0.134 0.000 0.257 126 K C -1.511 175.360 176.600 0.453 0.000 0.938 126 K CA -0.749 55.786 56.287 0.414 0.000 0.819 126 K CB 2.090 34.818 32.500 0.381 0.000 1.333 126 K HN 0.653 nan 8.250 nan 0.000 0.434 127 M N 1.623 121.375 119.600 0.253 0.000 2.484 127 M HA 0.396 4.796 4.480 -0.134 0.000 0.289 127 M C -1.042 174.963 176.300 -0.492 0.000 1.206 127 M CA -0.734 54.536 55.300 -0.050 0.000 0.892 127 M CB 2.154 34.616 32.600 -0.230 0.000 1.712 127 M HN 0.927 nan 8.290 nan 0.000 0.462 128 N N 1.816 120.145 118.700 -0.617 0.000 2.492 128 N HA 0.074 4.733 4.740 -0.134 0.000 0.262 128 N C 0.737 176.004 175.510 -0.404 0.000 1.202 128 N CA -0.161 52.432 53.050 -0.762 0.000 0.926 128 N CB 0.916 39.180 38.487 -0.372 0.000 1.078 128 N HN 0.702 nan 8.380 nan 0.000 0.454 129 L N 4.225 125.246 121.223 -0.337 0.000 2.043 129 L HA -0.208 4.051 4.340 -0.134 0.000 0.212 129 L C 1.687 178.462 176.870 -0.157 0.000 1.075 129 L CA 1.757 56.482 54.840 -0.191 0.000 0.752 129 L CB -0.348 41.634 42.059 -0.127 0.000 0.891 129 L HN 0.743 nan 8.230 nan 0.000 0.432 130 M N -0.887 118.624 119.600 -0.149 0.000 2.159 130 M HA -0.182 4.217 4.480 -0.134 0.000 0.263 130 M C 2.277 178.482 176.300 -0.158 0.000 1.063 130 M CA 1.487 56.711 55.300 -0.128 0.000 1.110 130 M CB -1.245 31.293 32.600 -0.103 0.000 1.374 130 M HN 0.254 nan 8.290 nan 0.000 0.411 131 I N 0.269 120.725 120.570 -0.190 0.000 2.233 131 I HA -0.119 3.971 4.170 -0.134 0.000 0.243 131 I C 2.628 178.600 176.117 -0.242 0.000 1.093 131 I CA 1.300 62.449 61.300 -0.251 0.000 1.380 131 I CB -1.705 36.116 38.000 -0.298 0.000 1.067 131 I HN 0.168 nan 8.210 nan 0.000 0.413 132 A N -0.083 122.603 122.820 -0.224 0.000 1.940 132 A HA -0.254 3.985 4.320 -0.134 0.000 0.219 132 A C 2.258 179.761 177.584 -0.135 0.000 1.176 132 A CA 1.843 53.764 52.037 -0.193 0.000 0.631 132 A CB -0.481 18.420 19.000 -0.166 0.000 0.814 132 A HN 0.400 nan 8.150 nan 0.000 0.446 133 Q N -1.098 118.629 119.800 -0.121 0.000 2.339 133 Q HA 0.171 4.431 4.340 -0.134 0.000 0.205 133 Q C 1.954 177.901 176.000 -0.088 0.000 0.925 133 Q CA 1.135 56.886 55.803 -0.087 0.000 0.898 133 Q CB -0.498 28.196 28.738 -0.074 0.000 1.013 133 Q HN 0.516 nan 8.270 nan 0.000 0.504 134 G N 0.172 108.903 108.800 -0.116 0.000 2.404 134 G HA2 -0.082 3.798 3.960 -0.134 0.000 0.215 134 G HA3 -0.082 3.798 3.960 -0.134 0.000 0.215 134 G C 0.469 175.307 174.900 -0.103 0.000 1.174 134 G CA 0.776 45.807 45.100 -0.115 0.000 0.780 134 G HN 0.328 nan 8.290 nan 0.000 0.537 135 V N 0.076 119.913 119.914 -0.128 0.000 2.843 135 V HA 0.447 4.487 4.120 -0.134 0.000 0.305 135 V C 1.319 177.384 176.094 -0.049 0.000 1.065 135 V CA 0.918 63.160 62.300 -0.096 0.000 1.116 135 V CB 1.072 32.814 31.823 -0.135 0.000 0.968 135 V HN 0.314 nan 8.190 nan 0.000 0.487 136 T N 0.305 114.854 114.554 -0.007 0.000 3.037 136 T HA 0.232 4.502 4.350 -0.134 0.000 0.252 136 T C 0.716 175.429 174.700 0.022 0.000 1.073 136 T CA 0.637 62.747 62.100 0.016 0.000 1.091 136 T CB -0.042 68.856 68.868 0.049 0.000 0.935 136 T HN 0.826 nan 8.240 nan 0.000 0.488 137 T N 1.598 116.157 114.554 0.008 0.000 2.971 137 T HA 0.628 4.898 4.350 -0.134 0.000 0.304 137 T C -1.472 173.195 174.700 -0.056 0.000 1.038 137 T CA -0.615 61.477 62.100 -0.013 0.000 1.007 137 T CB 2.253 71.107 68.868 -0.022 0.000 1.055 137 T HN 0.367 nan 8.240 nan 0.000 0.451 138 I N 3.668 124.206 120.570 -0.053 0.000 2.433 138 I HA 0.660 4.750 4.170 -0.134 0.000 0.292 138 I C -1.452 174.627 176.117 -0.063 0.000 1.001 138 I CA -1.300 59.964 61.300 -0.061 0.000 1.119 138 I CB 0.862 38.837 38.000 -0.042 0.000 1.289 138 I HN 0.646 nan 8.210 nan 0.000 0.438 139 I N 6.442 126.962 120.570 -0.083 0.000 2.476 139 I HA 0.192 4.282 4.170 -0.134 0.000 0.281 139 I C -0.827 175.222 176.117 -0.114 0.000 1.040 139 I CA -0.600 60.653 61.300 -0.079 0.000 1.094 139 I CB 1.641 39.587 38.000 -0.090 0.000 1.219 139 I HN 0.555 nan 8.210 nan 0.000 0.450 140 D N 4.411 124.760 120.400 -0.085 0.000 2.531 140 D HA 0.046 4.606 4.640 -0.134 0.000 0.239 140 D C 1.382 177.509 176.300 -0.289 0.000 1.144 140 D CA 0.763 54.679 54.000 -0.141 0.000 0.869 140 D CB 1.347 42.115 40.800 -0.053 0.000 1.160 140 D HN 0.686 nan 8.370 nan 0.000 0.484 141 G N 3.699 112.097 108.800 -0.670 0.000 2.430 141 G HA2 -0.222 3.658 3.960 -0.134 0.000 0.216 141 G HA3 -0.222 3.658 3.960 -0.134 0.000 0.216 141 G C 1.375 175.938 174.900 -0.562 0.000 1.146 141 G CA 0.018 44.352 45.100 -1.277 0.000 0.793 141 G HN 0.504 nan 8.290 nan 0.000 0.537 142 N N 0.308 118.834 118.700 -0.291 0.000 2.270 142 N HA -0.045 4.615 4.740 -0.134 0.000 0.181 142 N C 2.010 177.566 175.510 0.077 0.000 1.016 142 N CA 1.806 54.874 53.050 0.030 0.000 0.870 142 N CB -0.035 38.481 38.487 0.048 0.000 0.979 142 N HN 0.446 nan 8.380 nan 0.000 0.431 143 T N -1.630 112.944 114.554 0.033 0.000 3.058 143 T HA 0.351 4.621 4.350 -0.134 0.000 0.278 143 T C 0.982 175.724 174.700 0.070 0.000 0.974 143 T CA 0.641 62.777 62.100 0.061 0.000 0.893 143 T CB 0.264 69.156 68.868 0.039 0.000 1.138 143 T HN 0.209 nan 8.240 nan 0.000 0.529 144 E N 0.001 120.242 120.200 0.069 0.000 2.789 144 E HA 0.490 4.760 4.350 -0.134 0.000 0.217 144 E C 1.198 177.898 176.600 0.166 0.000 0.970 144 E CA -0.385 56.067 56.400 0.087 0.000 1.201 144 E CB -0.593 29.132 29.700 0.042 0.000 1.069 144 E HN 0.297 nan 8.360 nan 0.000 0.499 145 F N 2.361 122.314 119.950 0.005 0.000 2.111 145 F HA -0.201 4.246 4.527 -0.134 0.000 0.300 145 F C 1.782 177.623 175.800 0.068 0.000 1.088 145 F CA 2.459 60.487 58.000 0.048 0.000 1.243 145 F CB -0.286 38.797 39.000 0.138 0.000 0.996 145 F HN 0.398 nan 8.300 nan 0.000 0.483 146 E N 0.001 120.321 120.200 0.201 0.000 2.333 146 E HA -0.219 4.051 4.350 -0.134 0.000 0.198 146 E C 1.706 178.361 176.600 0.092 0.000 1.007 146 E CA 1.030 57.463 56.400 0.055 0.000 0.845 146 E CB -0.258 29.456 29.700 0.023 0.000 0.766 146 E HN 0.570 nan 8.360 nan 0.000 0.507 147 K N 0.679 121.157 120.400 0.128 0.000 2.555 147 K HA -0.016 4.224 4.320 -0.134 0.000 0.193 147 K C 1.597 178.293 176.600 0.160 0.000 1.032 147 K CA 0.400 56.759 56.287 0.120 0.000 1.004 147 K CB -0.012 32.549 32.500 0.102 0.000 0.804 147 K HN 0.134 nan 8.250 nan 0.000 0.496 148 L N 0.671 122.014 121.223 0.200 0.000 2.376 148 L HA -0.027 4.233 4.340 -0.134 0.000 0.219 148 L C 2.407 179.459 176.870 0.304 0.000 1.133 148 L CA 0.690 55.707 54.840 0.296 0.000 0.816 148 L CB -0.291 41.958 42.059 0.317 0.000 0.933 148 L HN 0.375 nan 8.230 nan 0.000 0.449 149 A N -0.703 122.222 122.820 0.175 0.000 2.123 149 A HA -0.095 4.144 4.320 -0.134 0.000 0.214 149 A C 1.403 179.069 177.584 0.137 0.000 1.152 149 A CA 1.250 53.367 52.037 0.134 0.000 0.728 149 A CB -0.138 18.898 19.000 0.060 0.000 0.814 149 A HN 0.334 nan 8.150 nan 0.000 0.464 150 D N -3.022 117.459 120.400 0.135 0.000 2.454 150 D HA 0.151 4.711 4.640 -0.134 0.000 0.219 150 D C 0.171 176.511 176.300 0.066 0.000 1.081 150 D CA -0.217 53.837 54.000 0.090 0.000 0.867 150 D CB -0.037 40.800 40.800 0.062 0.000 1.054 150 D HN 0.389 nan 8.370 nan 0.000 0.500 151 Y N 2.279 122.529 120.300 -0.083 0.000 2.810 151 Y HA -0.021 4.447 4.550 -0.136 0.000 0.332 151 Y C 0.457 176.153 175.900 -0.340 0.000 1.243 151 Y CA -0.226 57.705 58.100 -0.282 0.000 1.537 151 Y CB 0.259 38.401 38.460 -0.529 0.000 1.265 151 Y HN -0.186 nan 8.280 nan 0.000 0.572 152 N N 6.116 124.352 118.700 -0.774 0.000 2.605 152 N HA -0.019 4.640 4.740 -0.134 0.000 0.258 152 N C -0.179 175.002 175.510 -0.548 0.000 1.156 152 N CA 0.199 52.951 53.050 -0.496 0.000 1.008 152 N CB -0.668 37.597 38.487 -0.369 0.000 1.354 152 N HN 0.622 nan 8.380 nan 0.000 0.509 153 F N 1.079 120.991 119.950 -0.064 0.000 2.722 153 F HA 0.056 4.501 4.527 -0.137 0.000 0.298 153 F C 1.872 177.693 175.800 0.034 0.000 1.175 153 F CA 0.256 58.301 58.000 0.076 0.000 1.462 153 F CB -0.028 39.069 39.000 0.162 0.000 1.111 153 F HN 0.492 nan 8.300 nan 0.000 0.592 154 N N 0.229 118.990 118.700 0.102 0.000 2.354 154 N HA -0.093 4.567 4.740 -0.134 0.000 0.179 154 N C 1.155 176.685 175.510 0.035 0.000 1.021 154 N CA 1.200 54.293 53.050 0.072 0.000 0.887 154 N CB 0.028 38.533 38.487 0.031 0.000 0.974 154 N HN 0.480 nan 8.380 nan 0.000 0.437 155 E N -0.934 119.246 120.200 -0.032 0.000 2.536 155 E HA 0.181 4.450 4.350 -0.134 0.000 0.220 155 E C -0.202 176.373 176.600 -0.042 0.000 0.876 155 E CA -0.095 56.283 56.400 -0.038 0.000 1.190 155 E CB 0.603 30.262 29.700 -0.069 0.000 1.191 155 E HN 0.072 nan 8.360 nan 0.000 0.557 156 C N 3.056 122.283 119.300 -0.122 0.000 3.004 156 C HA -0.091 4.289 4.460 -0.134 0.000 0.267 156 C C -2.263 172.760 174.990 0.056 0.000 1.211 156 C CA -0.976 58.050 59.018 0.012 0.000 2.485 156 C CB -2.291 25.612 27.740 0.273 0.000 1.539 156 C HN 0.288 nan 8.230 nan 0.000 0.462 157 P HA 0.222 nan 4.420 nan 0.000 0.265 157 P C 0.328 177.705 177.300 0.127 0.000 1.193 157 P CA 0.654 63.755 63.100 0.002 0.000 0.765 157 P CB 0.563 32.224 31.700 -0.064 0.000 0.823 158 S N 2.299 118.047 115.700 0.081 0.000 2.593 158 S HA 0.251 4.641 4.470 -0.134 0.000 0.269 158 S C 0.400 175.041 174.600 0.069 0.000 1.334 158 S CA 0.047 58.294 58.200 0.078 0.000 1.015 158 S CB -0.089 63.139 63.200 0.047 0.000 0.912 158 S HN 0.525 nan 8.310 nan 0.000 0.541 159 N N 1.227 119.958 118.700 0.052 0.000 2.976 159 N HA 0.305 4.964 4.740 -0.134 0.000 0.220 159 N C -3.241 172.280 175.510 0.019 0.000 1.428 159 N CA -1.111 51.962 53.050 0.038 0.000 0.748 159 N CB 0.741 39.255 38.487 0.045 0.000 1.484 159 N HN 0.150 nan 8.380 nan 0.000 0.578 160 P HA -0.066 nan 4.420 nan 0.000 0.264 160 P C -0.416 176.891 177.300 0.011 0.000 1.179 160 P CA -0.094 63.009 63.100 0.006 0.000 0.763 160 P CB 0.607 32.312 31.700 0.009 0.000 0.806 161 V N 5.429 125.340 119.914 -0.005 0.000 2.572 161 V HA 0.175 4.215 4.120 -0.134 0.000 0.291 161 V C 0.921 177.054 176.094 0.065 0.000 1.039 161 V CA 0.591 62.899 62.300 0.014 0.000 1.055 161 V CB -0.287 31.493 31.823 -0.071 0.000 0.969 161 V HN 0.520 nan 8.190 nan 0.000 0.482 162 R N 2.562 123.140 120.500 0.130 0.000 2.739 162 R HA 0.593 4.853 4.340 -0.134 0.000 0.271 162 R C 0.711 177.099 176.300 0.146 0.000 1.010 162 R CA -0.287 55.882 56.100 0.116 0.000 0.897 162 R CB 1.989 32.326 30.300 0.062 0.000 1.236 162 R HN 0.865 nan 8.270 nan 0.000 0.466 163 G N 0.330 109.180 108.800 0.082 0.000 2.176 163 G HA2 -0.283 3.596 3.960 -0.134 0.000 0.253 163 G HA3 -0.283 3.596 3.960 -0.134 0.000 0.253 163 G C -0.704 174.141 174.900 -0.091 0.000 0.979 163 G CA 0.055 45.146 45.100 -0.014 0.000 0.641 163 G HN 0.444 nan 8.290 nan 0.000 0.530 164 Y N 0.822 121.132 120.300 0.017 0.000 2.377 164 Y HA 0.561 5.033 4.550 -0.131 0.000 0.339 164 Y C 1.164 177.086 175.900 0.037 0.000 1.011 164 Y CA -0.091 58.027 58.100 0.030 0.000 1.093 164 Y CB 1.837 40.310 38.460 0.022 0.000 1.201 164 Y HN 0.285 nan 8.280 nan 0.000 0.455 165 G N 3.541 112.461 108.800 0.201 0.000 2.483 165 G HA2 0.432 4.311 3.960 -0.134 0.000 0.248 165 G HA3 0.432 4.311 3.960 -0.134 0.000 0.248 165 G C -0.655 174.360 174.900 0.192 0.000 1.248 165 G CA -0.347 44.852 45.100 0.165 0.000 0.838 165 G HN 0.590 nan 8.290 nan 0.000 0.566 166 I N 1.332 121.983 120.570 0.134 0.000 2.474 166 I HA 0.453 4.542 4.170 -0.134 0.000 0.294 166 I C -0.439 175.745 176.117 0.112 0.000 1.005 166 I CA -0.864 60.468 61.300 0.055 0.000 1.113 166 I CB 1.973 39.972 38.000 -0.002 0.000 1.289 166 I HN 0.706 nan 8.210 nan 0.000 0.436 167 Y N 0.000 120.323 120.300 0.038 0.000 2.660 167 Y HA 0.000 4.471 4.550 -0.132 0.000 0.201 167 Y CA 0.000 58.118 58.100 0.031 0.000 1.940 167 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758