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 1s2d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDDGFT DATA SEQUENCE DPDEKNPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE XIGFMRAMHK 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N 0.763 121.159 120.400 -0.006 0.000 2.491 2 K HA 0.613 4.840 4.320 -0.155 0.000 0.279 2 K C 0.033 176.635 176.600 0.004 0.000 1.026 2 K CA 0.616 56.902 56.287 -0.002 0.000 1.070 2 K CB -0.822 31.678 32.500 -0.001 0.000 0.887 2 K HN 0.966 nan 8.250 nan 0.000 0.481 3 A N 1.769 124.594 122.820 0.009 0.000 2.331 3 A HA 0.611 4.837 4.320 -0.155 0.000 0.283 3 A C 1.694 179.287 177.584 0.016 0.000 1.142 3 A CA 0.113 52.160 52.037 0.016 0.000 0.812 3 A CB 0.667 19.682 19.000 0.025 0.000 1.074 3 A HN 1.748 nan 8.150 nan 0.000 0.497 4 V N 2.414 122.337 119.914 0.015 0.000 2.548 4 V HA 0.228 4.255 4.120 -0.155 0.000 0.249 4 V C 0.956 177.061 176.094 0.017 0.000 1.055 4 V CA 2.526 64.834 62.300 0.014 0.000 1.065 4 V CB -1.169 30.661 31.823 0.012 0.000 0.681 4 V HN 1.353 nan 8.190 nan 0.000 0.462 5 V N -5.518 114.409 119.914 0.022 0.000 3.114 5 V HA 0.735 4.762 4.120 -0.155 0.000 0.308 5 V C -3.219 172.897 176.094 0.036 0.000 1.168 5 V CA -2.830 59.486 62.300 0.026 0.000 1.015 5 V CB 1.220 33.057 31.823 0.024 0.000 1.050 5 V HN 0.131 nan 8.190 nan 0.000 0.433 6 P HA 0.311 nan 4.420 nan 0.000 0.268 6 P C 0.544 177.881 177.300 0.061 0.000 1.204 6 P CA 0.449 63.584 63.100 0.059 0.000 0.768 6 P CB 0.802 32.538 31.700 0.061 0.000 0.842 7 T N -1.537 113.062 114.554 0.075 0.000 3.004 7 T HA 0.235 4.491 4.350 -0.155 0.000 0.266 7 T C 0.906 175.662 174.700 0.094 0.000 0.986 7 T CA -0.168 61.976 62.100 0.073 0.000 0.902 7 T CB -0.328 68.578 68.868 0.063 0.000 1.118 7 T HN 0.386 nan 8.240 nan 0.000 0.522 8 G N 1.707 110.580 108.800 0.122 0.000 2.354 8 G HA2 0.466 4.333 3.960 -0.155 0.000 0.266 8 G HA3 0.466 4.333 3.960 -0.155 0.000 0.266 8 G C -0.692 174.242 174.900 0.056 0.000 1.242 8 G CA -0.568 44.611 45.100 0.131 0.000 0.923 8 G HN 0.416 nan 8.290 nan 0.000 0.476 9 K N 3.342 123.778 120.400 0.060 0.000 2.507 9 K HA 0.250 4.477 4.320 -0.155 0.000 0.253 9 K C -0.455 176.179 176.600 0.056 0.000 0.969 9 K CA -0.774 55.564 56.287 0.085 0.000 0.908 9 K CB 1.739 34.305 32.500 0.110 0.000 1.127 9 K HN 0.274 nan 8.250 nan 0.000 0.437 10 I N 2.827 123.382 120.570 -0.025 0.000 2.428 10 I HA 0.095 4.172 4.170 -0.155 0.000 0.289 10 I C -0.108 176.067 176.117 0.097 0.000 1.019 10 I CA -0.579 60.682 61.300 -0.064 0.000 1.351 10 I CB 0.172 38.005 38.000 -0.278 0.000 1.412 10 I HN 0.545 nan 8.210 nan 0.000 0.513 11 Y N 7.030 127.331 120.300 0.001 0.000 2.593 11 Y HA 0.389 4.856 4.550 -0.138 0.000 0.331 11 Y C -0.406 175.419 175.900 -0.124 0.000 0.986 11 Y CA -0.904 57.219 58.100 0.039 0.000 1.262 11 Y CB 1.042 39.533 38.460 0.052 0.000 1.098 11 Y HN 0.467 nan 8.280 nan 0.000 0.506 12 L N 6.965 127.972 121.223 -0.359 0.000 2.401 12 L HA 0.491 4.738 4.340 -0.155 0.000 0.283 12 L C 0.463 177.048 176.870 -0.475 0.000 1.151 12 L CA 0.063 54.717 54.840 -0.311 0.000 0.942 12 L CB -0.292 41.699 42.059 -0.114 0.000 1.283 12 L HN 0.757 nan 8.230 nan 0.000 0.442 13 G N 2.757 111.094 108.800 -0.771 0.000 2.390 13 G HA2 0.495 4.361 3.960 -0.155 0.000 0.270 13 G HA3 0.495 4.361 3.960 -0.155 0.000 0.270 13 G C -0.771 174.091 174.900 -0.063 0.000 1.211 13 G CA 0.001 44.723 45.100 -0.629 0.000 0.842 13 G HN 0.712 nan 8.290 nan 0.000 0.519 14 S N 2.311 118.113 115.700 0.170 0.000 2.608 14 S HA 0.567 4.943 4.470 -0.155 0.000 0.285 14 S C -3.056 171.717 174.600 0.289 0.000 1.108 14 S CA -0.883 57.491 58.200 0.289 0.000 0.858 14 S CB 2.095 65.499 63.200 0.340 0.000 1.077 14 S HN 0.481 nan 8.310 nan 0.000 0.450 15 P HA 0.409 nan 4.420 nan 0.000 0.274 15 P C -0.869 176.223 177.300 -0.347 0.000 1.246 15 P CA -0.275 62.814 63.100 -0.018 0.000 0.795 15 P CB 0.274 32.056 31.700 0.136 0.000 1.006 16 F N 0.948 120.007 119.950 -1.485 0.000 2.505 16 F HA 0.302 4.736 4.527 -0.154 0.000 0.383 16 F C -0.006 175.149 175.800 -1.075 0.000 1.509 16 F CA -0.337 56.929 58.000 -1.224 0.000 1.101 16 F CB 0.022 37.871 39.000 -1.918 0.000 1.367 16 F HN 0.134 nan 8.300 nan 0.000 0.523 17 Y N -1.477 118.720 120.300 -0.173 0.000 2.483 17 Y HA 0.281 4.737 4.550 -0.157 0.000 0.258 17 Y C 1.341 177.145 175.900 -0.159 0.000 1.083 17 Y CA 0.198 58.217 58.100 -0.136 0.000 1.283 17 Y CB 0.204 38.639 38.460 -0.042 0.000 1.178 17 Y HN 0.112 nan 8.280 nan 0.000 0.515 18 S N -0.790 114.844 115.700 -0.109 0.000 2.689 18 S HA 0.253 4.630 4.470 -0.155 0.000 0.306 18 S C 0.241 174.716 174.600 -0.208 0.000 1.104 18 S CA -0.748 57.385 58.200 -0.111 0.000 0.973 18 S CB 1.855 65.020 63.200 -0.058 0.000 1.121 18 S HN 0.052 nan 8.310 nan 0.000 0.523 19 D N 1.019 121.321 120.400 -0.164 0.000 2.117 19 D HA -0.031 4.516 4.640 -0.155 0.000 0.198 19 D C 2.162 178.353 176.300 -0.182 0.000 0.982 19 D CA 1.673 55.564 54.000 -0.181 0.000 0.828 19 D CB -0.556 40.169 40.800 -0.125 0.000 0.967 19 D HN 0.699 nan 8.370 nan 0.000 0.464 20 A N 0.924 123.655 122.820 -0.148 0.000 1.933 20 A HA -0.222 4.005 4.320 -0.155 0.000 0.218 20 A C 2.141 179.605 177.584 -0.201 0.000 1.175 20 A CA 1.344 53.290 52.037 -0.151 0.000 0.628 20 A CB -0.543 18.385 19.000 -0.119 0.000 0.814 20 A HN 0.223 nan 8.150 nan 0.000 0.444 21 Q N -0.522 119.155 119.800 -0.204 0.000 2.050 21 Q HA -0.204 4.043 4.340 -0.155 0.000 0.202 21 Q C 2.307 178.166 176.000 -0.235 0.000 0.980 21 Q CA 1.689 57.364 55.803 -0.213 0.000 0.840 21 Q CB -0.269 28.359 28.738 -0.184 0.000 0.898 21 Q HN 0.855 nan 8.270 nan 0.000 0.424 22 R N 0.598 120.873 120.500 -0.376 0.000 2.148 22 R HA -0.082 4.165 4.340 -0.155 0.000 0.227 22 R C 1.468 177.640 176.300 -0.213 0.000 1.103 22 R CA 1.283 57.107 56.100 -0.459 0.000 0.983 22 R CB -0.209 29.535 30.300 -0.925 0.000 0.874 22 R HN 0.288 nan 8.270 nan 0.000 0.451 23 E N 1.113 121.197 120.200 -0.194 0.000 2.107 23 E HA -0.090 4.166 4.350 -0.155 0.000 0.191 23 E C 2.137 178.679 176.600 -0.096 0.000 0.982 23 E CA 0.941 57.264 56.400 -0.129 0.000 0.809 23 E CB 0.029 29.659 29.700 -0.116 0.000 0.756 23 E HN 0.396 nan 8.360 nan 0.000 0.459 24 R N 0.662 121.069 120.500 -0.154 0.000 2.081 24 R HA -0.076 4.171 4.340 -0.155 0.000 0.235 24 R C 2.395 178.693 176.300 -0.003 0.000 1.131 24 R CA 1.146 57.158 56.100 -0.147 0.000 0.960 24 R CB -0.323 29.612 30.300 -0.609 0.000 0.856 24 R HN 0.086 nan 8.270 nan 0.000 0.436 25 A N 1.451 124.232 122.820 -0.064 0.000 1.902 25 A HA -0.141 4.086 4.320 -0.155 0.000 0.217 25 A C 2.407 179.853 177.584 -0.229 0.000 1.181 25 A CA 1.744 53.697 52.037 -0.142 0.000 0.623 25 A CB -0.742 18.209 19.000 -0.081 0.000 0.818 25 A HN 0.401 nan 8.150 nan 0.000 0.443 26 A N -0.212 122.523 122.820 -0.142 0.000 1.883 26 A HA -0.191 4.036 4.320 -0.155 0.000 0.217 26 A C 2.100 179.606 177.584 -0.129 0.000 1.186 26 A CA 2.386 54.340 52.037 -0.138 0.000 0.624 26 A CB -0.438 18.511 19.000 -0.086 0.000 0.822 26 A HN 0.490 nan 8.150 nan 0.000 0.444 27 K N -0.086 120.261 120.400 -0.087 0.000 2.097 27 K HA 0.049 4.275 4.320 -0.155 0.000 0.205 27 K C 2.013 178.477 176.600 -0.226 0.000 1.050 27 K CA 1.453 57.651 56.287 -0.148 0.000 0.938 27 K CB -0.466 31.970 32.500 -0.105 0.000 0.718 27 K HN 0.327 nan 8.250 nan 0.000 0.442 28 A N 1.013 123.796 122.820 -0.062 0.000 1.908 28 A HA -0.206 4.021 4.320 -0.155 0.000 0.218 28 A C 1.926 179.443 177.584 -0.112 0.000 1.181 28 A CA 1.900 53.934 52.037 -0.006 0.000 0.627 28 A CB -0.465 18.637 19.000 0.170 0.000 0.818 28 A HN 0.349 nan 8.150 nan 0.000 0.445 29 K N -0.352 119.940 120.400 -0.180 0.000 2.057 29 K HA -0.172 4.055 4.320 -0.155 0.000 0.207 29 K C 1.993 178.508 176.600 -0.141 0.000 1.049 29 K CA 1.673 57.844 56.287 -0.193 0.000 0.931 29 K CB -0.201 32.152 32.500 -0.245 0.000 0.714 29 K HN 0.647 nan 8.250 nan 0.000 0.440 30 E N 0.842 120.958 120.200 -0.141 0.000 2.051 30 E HA -0.179 4.078 4.350 -0.155 0.000 0.192 30 E C 2.094 178.630 176.600 -0.107 0.000 0.991 30 E CA 1.044 57.373 56.400 -0.118 0.000 0.799 30 E CB -0.119 29.507 29.700 -0.124 0.000 0.748 30 E HN 0.217 nan 8.360 nan 0.000 0.449 31 L N 0.611 121.750 121.223 -0.140 0.000 2.046 31 L HA -0.199 4.048 4.340 -0.155 0.000 0.208 31 L C 2.464 179.319 176.870 -0.026 0.000 1.077 31 L CA 0.917 55.693 54.840 -0.106 0.000 0.747 31 L CB -0.369 41.582 42.059 -0.179 0.000 0.896 31 L HN 0.163 nan 8.230 nan 0.000 0.432 32 L N -0.462 120.747 121.223 -0.024 0.000 2.141 32 L HA -0.143 4.104 4.340 -0.155 0.000 0.209 32 L C 2.826 179.692 176.870 -0.008 0.000 1.094 32 L CA 0.916 55.761 54.840 0.008 0.000 0.763 32 L CB -0.743 41.285 42.059 -0.052 0.000 0.908 32 L HN 0.219 nan 8.230 nan 0.000 0.437 33 A N 0.194 122.991 122.820 -0.039 0.000 2.019 33 A HA -0.191 4.036 4.320 -0.155 0.000 0.219 33 A C 2.229 179.809 177.584 -0.008 0.000 1.164 33 A CA 1.488 53.505 52.037 -0.033 0.000 0.644 33 A CB -0.289 18.681 19.000 -0.049 0.000 0.805 33 A HN 0.369 nan 8.150 nan 0.000 0.449 34 K N -0.275 120.124 120.400 -0.001 0.000 2.400 34 K HA 0.028 4.254 4.320 -0.155 0.000 0.194 34 K C 0.302 176.926 176.600 0.039 0.000 1.033 34 K CA -0.131 56.162 56.287 0.011 0.000 1.021 34 K CB 0.042 32.542 32.500 -0.000 0.000 0.808 34 K HN 0.307 nan 8.250 nan 0.000 0.505 35 N N 1.861 120.602 118.700 0.068 0.000 2.411 35 N HA 0.047 4.694 4.740 -0.155 0.000 0.259 35 N C -2.152 173.417 175.510 0.099 0.000 1.103 35 N CA -1.660 51.458 53.050 0.114 0.000 0.954 35 N CB 1.415 40.033 38.487 0.218 0.000 1.085 35 N HN -0.151 nan 8.380 nan 0.000 0.485 36 P HA -0.075 nan 4.420 nan 0.000 0.222 36 P C 0.957 178.305 177.300 0.080 0.000 1.147 36 P CA 0.985 64.124 63.100 0.064 0.000 0.790 36 P CB 0.229 31.957 31.700 0.047 0.000 0.780 37 S N -1.752 114.020 115.700 0.120 0.000 2.603 37 S HA 0.090 4.467 4.470 -0.155 0.000 0.220 37 S C 0.721 175.420 174.600 0.165 0.000 0.967 37 S CA -0.089 58.196 58.200 0.142 0.000 0.920 37 S CB -0.843 62.456 63.200 0.165 0.000 0.773 37 S HN 0.031 nan 8.310 nan 0.000 0.529 38 I N 1.601 122.252 120.570 0.136 0.000 2.331 38 I HA 0.414 4.491 4.170 -0.155 0.000 0.292 38 I C 1.115 177.267 176.117 0.059 0.000 0.998 38 I CA -0.494 60.851 61.300 0.075 0.000 1.267 38 I CB 1.599 39.607 38.000 0.013 0.000 1.386 38 I HN 0.225 nan 8.210 nan 0.000 0.476 39 A N 5.656 128.517 122.820 0.068 0.000 2.014 39 A HA 0.093 4.320 4.320 -0.155 0.000 0.210 39 A C 0.661 178.332 177.584 0.145 0.000 1.188 39 A CA 0.886 52.976 52.037 0.087 0.000 0.731 39 A CB 0.212 19.262 19.000 0.083 0.000 0.858 39 A HN 0.795 nan 8.150 nan 0.000 0.464 40 H N -1.375 117.695 119.070 -0.001 0.000 3.112 40 H HA 0.460 4.922 4.556 -0.157 0.000 0.347 40 H C -2.486 172.840 175.328 -0.004 0.000 1.188 40 H CA -0.314 55.739 56.048 0.009 0.000 1.240 40 H CB 1.656 31.434 29.762 0.028 0.000 1.920 40 H HN -0.040 nan 8.280 nan 0.000 0.535 41 V N 5.621 125.163 119.914 -0.621 0.000 2.444 41 V HA 0.247 4.273 4.120 -0.155 0.000 0.294 41 V C -0.593 175.225 176.094 -0.461 0.000 1.022 41 V CA -0.677 61.386 62.300 -0.395 0.000 0.850 41 V CB 1.414 33.072 31.823 -0.274 0.000 0.992 41 V HN 0.520 nan 8.190 nan 0.000 0.426 42 F N 6.387 126.177 119.950 -0.267 0.000 2.411 42 F HA 0.690 5.126 4.527 -0.152 0.000 0.352 42 F C -1.033 174.690 175.800 -0.129 0.000 1.123 42 F CA -1.166 56.770 58.000 -0.107 0.000 1.044 42 F CB 1.221 40.279 39.000 0.097 0.000 1.135 42 F HN 0.425 nan 8.300 nan 0.000 0.461 43 F N 10.048 129.388 119.950 -1.017 0.000 2.403 43 F HA 0.480 4.913 4.527 -0.155 0.000 0.355 43 F C -1.751 173.346 175.800 -1.172 0.000 1.119 43 F CA -3.089 54.383 58.000 -0.880 0.000 1.007 43 F CB 1.143 39.832 39.000 -0.519 0.000 1.194 43 F HN 0.343 nan 8.300 nan 0.000 0.443 44 P HA -0.258 nan 4.420 nan 0.000 0.218 44 P C 1.227 177.845 177.300 -1.138 0.000 1.150 44 P CA 1.797 64.172 63.100 -1.208 0.000 0.841 44 P CB -0.067 31.042 31.700 -0.985 0.000 0.784 45 F N -0.329 118.876 119.950 -1.242 0.000 2.797 45 F HA 0.032 4.467 4.527 -0.153 0.000 0.302 45 F C 1.987 177.486 175.800 -0.501 0.000 1.130 45 F CA 0.414 57.892 58.000 -0.870 0.000 1.387 45 F CB -0.717 37.511 39.000 -1.287 0.000 1.107 45 F HN -0.157 nan 8.300 nan 0.000 0.577 46 D N 0.506 120.725 120.400 -0.302 0.000 2.077 46 D HA -0.134 4.413 4.640 -0.155 0.000 0.193 46 D C 1.732 178.004 176.300 -0.046 0.000 0.989 46 D CA 1.466 55.414 54.000 -0.087 0.000 0.831 46 D CB -0.164 40.587 40.800 -0.082 0.000 0.979 46 D HN 0.159 nan 8.370 nan 0.000 0.449 47 D N -0.432 119.929 120.400 -0.065 0.000 2.125 47 D HA 0.304 4.851 4.640 -0.155 0.000 0.266 47 D C 0.952 177.277 176.300 0.040 0.000 1.124 47 D CA 1.329 55.337 54.000 0.013 0.000 0.913 47 D CB -0.258 40.574 40.800 0.053 0.000 0.964 47 D HN 0.296 nan 8.370 nan 0.000 0.370 48 G N 0.329 109.160 108.800 0.052 0.000 2.770 48 G HA2 -0.048 3.819 3.960 -0.155 0.000 0.686 48 G HA3 -0.048 3.819 3.960 -0.155 0.000 0.686 48 G C -1.157 173.850 174.900 0.178 0.000 1.180 48 G CA -0.534 44.635 45.100 0.115 0.000 0.767 48 G HN 0.235 nan 8.290 nan 0.000 0.646 49 F N 1.695 121.660 119.950 0.025 0.000 2.425 49 F HA 0.800 5.236 4.527 -0.152 0.000 0.331 49 F C 0.475 176.416 175.800 0.234 0.000 1.085 49 F CA -0.281 57.745 58.000 0.042 0.000 1.028 49 F CB 2.137 41.068 39.000 -0.115 0.000 1.177 49 F HN 0.528 nan 8.300 nan 0.000 0.487 50 T N 4.564 118.739 114.554 -0.631 0.000 2.786 50 T HA 0.165 4.422 4.350 -0.155 0.000 0.283 50 T C -1.381 172.891 174.700 -0.714 0.000 0.992 50 T CA -0.466 61.407 62.100 -0.380 0.000 0.954 50 T CB 0.793 69.529 68.868 -0.219 0.000 0.934 50 T HN 0.490 nan 8.240 nan 0.000 0.440 51 D N 3.945 124.257 120.400 -0.145 0.000 2.347 51 D HA 0.323 4.870 4.640 -0.155 0.000 0.235 51 D C -1.547 174.753 176.300 0.000 0.000 1.149 51 D CA -2.393 51.636 54.000 0.048 0.000 0.850 51 D CB 1.722 42.738 40.800 0.360 0.000 1.061 51 D HN 0.096 nan 8.370 nan 0.000 0.487 52 P HA -0.078 nan 4.420 nan 0.000 0.218 52 P C 0.421 177.730 177.300 0.014 0.000 1.148 52 P CA 0.806 63.898 63.100 -0.013 0.000 0.822 52 P CB 0.362 32.058 31.700 -0.007 0.000 0.784 53 D N -0.983 119.443 120.400 0.044 0.000 2.347 53 D HA -0.051 4.496 4.640 -0.155 0.000 0.215 53 D C 0.585 176.907 176.300 0.036 0.000 0.976 53 D CA 0.550 54.576 54.000 0.043 0.000 0.884 53 D CB -0.321 40.515 40.800 0.060 0.000 0.915 53 D HN 0.311 nan 8.370 nan 0.000 0.526 54 E N 1.242 121.466 120.200 0.040 0.000 2.029 54 E HA 0.264 4.521 4.350 -0.155 0.000 0.276 54 E C -0.041 176.552 176.600 -0.012 0.000 1.163 54 E CA -0.167 56.242 56.400 0.016 0.000 0.909 54 E CB 0.162 29.870 29.700 0.014 0.000 1.046 54 E HN 0.027 nan 8.360 nan 0.000 0.406 55 K N 2.297 122.690 120.400 -0.013 0.000 2.258 55 K HA 0.291 4.517 4.320 -0.155 0.000 0.284 55 K C 0.276 176.857 176.600 -0.032 0.000 1.051 55 K CA 0.313 56.589 56.287 -0.019 0.000 0.923 55 K CB -0.138 32.355 32.500 -0.011 0.000 1.046 55 K HN 0.838 nan 8.250 nan 0.000 0.474 56 N N 2.141 120.821 118.700 -0.035 0.000 2.629 56 N HA -0.086 4.560 4.740 -0.155 0.000 0.278 56 N C -1.683 173.790 175.510 -0.062 0.000 1.102 56 N CA 0.535 53.560 53.050 -0.042 0.000 0.759 56 N CB -1.848 36.620 38.487 -0.032 0.000 0.911 56 N HN 0.722 nan 8.380 nan 0.000 0.553 57 P HA 0.507 nan 4.420 nan 0.000 0.271 57 P C 0.171 177.397 177.300 -0.124 0.000 1.220 57 P CA 0.730 63.745 63.100 -0.141 0.000 0.768 57 P CB 0.855 32.436 31.700 -0.198 0.000 0.848 58 E N 4.096 124.218 120.200 -0.129 0.000 2.129 58 E HA 0.288 4.545 4.350 -0.155 0.000 0.268 58 E C -0.125 176.406 176.600 -0.115 0.000 0.900 58 E CA -0.770 55.574 56.400 -0.095 0.000 0.755 58 E CB 0.460 30.119 29.700 -0.068 0.000 1.117 58 E HN 0.359 nan 8.360 nan 0.000 0.410 59 I N 2.889 123.408 120.570 -0.085 0.000 2.471 59 I HA 0.399 4.475 4.170 -0.155 0.000 0.294 59 I C 1.496 177.599 176.117 -0.023 0.000 1.123 59 I CA 1.291 62.555 61.300 -0.059 0.000 1.336 59 I CB -0.480 37.523 38.000 0.005 0.000 1.430 59 I HN 0.970 nan 8.210 nan 0.000 0.533 60 G N 4.348 113.127 108.800 -0.035 0.000 2.421 60 G HA2 -0.107 3.760 3.960 -0.155 0.000 0.188 60 G HA3 -0.107 3.760 3.960 -0.155 0.000 0.188 60 G C 0.455 175.335 174.900 -0.033 0.000 1.001 60 G CA -0.249 44.841 45.100 -0.018 0.000 0.693 60 G HN 0.847 nan 8.290 nan 0.000 0.479 61 G N -0.197 108.570 108.800 -0.054 0.000 2.671 61 G HA2 0.593 4.460 3.960 -0.155 0.000 0.275 61 G HA3 0.593 4.460 3.960 -0.155 0.000 0.275 61 G C 0.204 175.069 174.900 -0.059 0.000 1.368 61 G CA -0.779 44.291 45.100 -0.050 0.000 1.044 61 G HN 0.330 nan 8.290 nan 0.000 0.543 62 I N 1.143 121.685 120.570 -0.047 0.000 2.683 62 I HA 0.185 4.261 4.170 -0.155 0.000 0.286 62 I C 0.204 176.282 176.117 -0.065 0.000 1.175 62 I CA 0.129 61.407 61.300 -0.036 0.000 1.429 62 I CB 0.265 38.253 38.000 -0.021 0.000 1.371 62 I HN 0.216 nan 8.210 nan 0.000 0.569 63 R N 3.897 124.372 120.500 -0.042 0.000 2.778 63 R HA 0.390 4.637 4.340 -0.155 0.000 0.277 63 R C -0.071 176.267 176.300 0.062 0.000 0.977 63 R CA -0.801 55.261 56.100 -0.065 0.000 0.950 63 R CB 1.622 31.850 30.300 -0.121 0.000 1.165 63 R HN 0.727 nan 8.270 nan 0.000 0.474 64 S N 0.507 116.264 115.700 0.095 0.000 2.579 64 S HA -0.005 4.372 4.470 -0.155 0.000 0.275 64 S C 1.279 175.990 174.600 0.185 0.000 1.345 64 S CA -0.467 57.814 58.200 0.134 0.000 1.031 64 S CB 0.636 63.927 63.200 0.152 0.000 0.892 64 S HN 0.627 nan 8.310 nan 0.000 0.529 65 M N 2.717 122.388 119.600 0.118 0.000 2.159 65 M HA -0.032 4.354 4.480 -0.155 0.000 0.263 65 M C 1.716 178.068 176.300 0.087 0.000 1.063 65 M CA 1.426 56.778 55.300 0.087 0.000 1.110 65 M CB -0.952 31.675 32.600 0.045 0.000 1.374 65 M HN 0.684 nan 8.290 nan 0.000 0.411 66 V N -1.197 118.785 119.914 0.114 0.000 2.343 66 V HA -0.294 3.733 4.120 -0.155 0.000 0.247 66 V C 1.997 178.131 176.094 0.066 0.000 1.051 66 V CA 2.142 64.493 62.300 0.084 0.000 1.036 66 V CB -0.992 30.928 31.823 0.161 0.000 0.654 66 V HN 0.800 nan 8.190 nan 0.000 0.451 67 W N 0.997 122.344 121.300 0.078 0.000 2.381 67 W HA -0.137 4.433 4.660 -0.151 0.000 0.301 67 W C 2.666 179.190 176.519 0.009 0.000 1.205 67 W CA 1.530 58.953 57.345 0.130 0.000 1.285 67 W CB -0.121 29.463 29.460 0.208 0.000 1.133 67 W HN 0.037 nan 8.180 nan 0.000 0.521 68 R N 0.113 120.769 120.500 0.261 0.000 2.073 68 R HA -0.177 4.070 4.340 -0.155 0.000 0.234 68 R C 1.844 178.068 176.300 -0.126 0.000 1.134 68 R CA 1.900 58.047 56.100 0.079 0.000 0.952 68 R CB -0.709 29.675 30.300 0.140 0.000 0.850 68 R HN 0.158 nan 8.270 nan 0.000 0.433 69 D N 0.373 120.704 120.400 -0.114 0.000 2.097 69 D HA -0.116 4.431 4.640 -0.155 0.000 0.195 69 D C 1.841 178.005 176.300 -0.226 0.000 0.989 69 D CA 1.539 55.467 54.000 -0.121 0.000 0.827 69 D CB -0.242 40.494 40.800 -0.105 0.000 0.966 69 D HN 0.245 nan 8.370 nan 0.000 0.456 70 A N 0.422 122.971 122.820 -0.452 0.000 1.902 70 A HA -0.152 4.075 4.320 -0.155 0.000 0.217 70 A C 2.382 179.657 177.584 -0.515 0.000 1.181 70 A CA 2.093 53.742 52.037 -0.647 0.000 0.623 70 A CB -0.808 17.322 19.000 -1.451 0.000 0.818 70 A HN 0.216 nan 8.150 nan 0.000 0.443 71 T N -1.759 112.419 114.554 -0.627 0.000 2.770 71 T HA -0.108 4.149 4.350 -0.155 0.000 0.263 71 T C 1.828 176.319 174.700 -0.349 0.000 1.039 71 T CA 1.465 63.197 62.100 -0.614 0.000 1.142 71 T CB -0.442 67.700 68.868 -1.210 0.000 0.868 71 T HN 0.549 nan 8.240 nan 0.000 0.435 72 Y N 2.105 122.176 120.300 -0.383 0.000 2.165 72 Y HA -0.208 4.247 4.550 -0.159 0.000 0.286 72 Y C 2.669 178.430 175.900 -0.233 0.000 1.155 72 Y CA 1.694 59.632 58.100 -0.271 0.000 1.164 72 Y CB -0.435 37.893 38.460 -0.220 0.000 0.978 72 Y HN 0.064 nan 8.280 nan 0.000 0.513 73 Q N 0.681 120.343 119.800 -0.230 0.000 2.119 73 Q HA -0.165 4.082 4.340 -0.155 0.000 0.201 73 Q C 1.812 177.635 176.000 -0.294 0.000 0.972 73 Q CA 1.945 57.577 55.803 -0.286 0.000 0.847 73 Q CB -0.504 28.131 28.738 -0.172 0.000 0.903 73 Q HN 0.453 nan 8.270 nan 0.000 0.433 74 N N 0.614 119.165 118.700 -0.248 0.000 2.166 74 N HA -0.124 4.523 4.740 -0.155 0.000 0.186 74 N C 0.986 176.410 175.510 -0.143 0.000 1.019 74 N CA 1.411 54.358 53.050 -0.172 0.000 0.856 74 N CB -0.272 38.160 38.487 -0.093 0.000 0.993 74 N HN 0.327 nan 8.380 nan 0.000 0.426 75 D N 0.490 120.785 120.400 -0.175 0.000 2.144 75 D HA -0.050 4.496 4.640 -0.155 0.000 0.199 75 D C 2.037 178.197 176.300 -0.234 0.000 0.984 75 D CA 0.488 54.439 54.000 -0.082 0.000 0.834 75 D CB -0.081 40.616 40.800 -0.172 0.000 0.955 75 D HN 0.278 nan 8.370 nan 0.000 0.465 76 L N 0.204 121.141 121.223 -0.477 0.000 2.179 76 L HA -0.050 4.197 4.340 -0.155 0.000 0.208 76 L C 2.362 178.982 176.870 -0.416 0.000 1.096 76 L CA 0.818 55.306 54.840 -0.587 0.000 0.779 76 L CB -0.505 41.143 42.059 -0.685 0.000 0.922 76 L HN -0.033 nan 8.230 nan 0.000 0.443 77 T N 0.054 114.399 114.554 -0.348 0.000 2.788 77 T HA -0.123 4.133 4.350 -0.155 0.000 0.268 77 T C 1.844 176.308 174.700 -0.393 0.000 1.044 77 T CA 1.415 63.326 62.100 -0.316 0.000 1.139 77 T CB -0.361 68.334 68.868 -0.288 0.000 0.867 77 T HN 0.554 nan 8.240 nan 0.000 0.454 78 G N 1.043 109.533 108.800 -0.517 0.000 2.408 78 G HA2 -0.110 3.757 3.960 -0.155 0.000 0.217 78 G HA3 -0.110 3.757 3.960 -0.155 0.000 0.217 78 G C 1.523 176.303 174.900 -0.200 0.000 1.150 78 G CA 0.362 45.111 45.100 -0.584 0.000 0.776 78 G HN 0.482 nan 8.290 nan 0.000 0.542 79 I N 0.685 120.999 120.570 -0.427 0.000 2.252 79 I HA -0.163 3.914 4.170 -0.155 0.000 0.245 79 I C 3.018 179.016 176.117 -0.199 0.000 1.102 79 I CA 1.252 62.262 61.300 -0.484 0.000 1.385 79 I CB -0.189 37.453 38.000 -0.597 0.000 1.064 79 I HN 0.280 nan 8.210 nan 0.000 0.414 80 S N 1.166 116.756 115.700 -0.184 0.000 2.356 80 S HA -0.190 4.187 4.470 -0.155 0.000 0.223 80 S C 1.864 176.416 174.600 -0.080 0.000 1.032 80 S CA 1.825 59.968 58.200 -0.095 0.000 1.005 80 S CB -0.263 62.875 63.200 -0.103 0.000 0.867 80 S HN 0.400 nan 8.310 nan 0.000 0.449 81 N N 1.942 120.570 118.700 -0.120 0.000 2.188 81 N HA 0.131 4.778 4.740 -0.155 0.000 0.184 81 N C 0.755 176.250 175.510 -0.025 0.000 1.018 81 N CA 0.901 53.894 53.050 -0.094 0.000 0.858 81 N CB -0.974 37.416 38.487 -0.161 0.000 0.989 81 N HN 0.529 nan 8.380 nan 0.000 0.426 82 A N 0.235 123.061 122.820 0.009 0.000 2.466 82 A HA 0.224 4.451 4.320 -0.155 0.000 0.238 82 A C 1.367 178.996 177.584 0.076 0.000 1.074 82 A CA 0.529 52.616 52.037 0.083 0.000 0.774 82 A CB 0.134 19.230 19.000 0.160 0.000 1.015 82 A HN 0.418 nan 8.150 nan 0.000 0.498 83 T N -2.457 112.157 114.554 0.100 0.000 3.015 83 T HA 0.267 4.523 4.350 -0.155 0.000 0.250 83 T C 0.374 175.166 174.700 0.154 0.000 1.057 83 T CA 0.528 62.695 62.100 0.111 0.000 1.066 83 T CB -0.504 68.433 68.868 0.115 0.000 0.959 83 T HN 0.973 nan 8.240 nan 0.000 0.488 84 C N 0.757 120.163 119.300 0.176 0.000 3.082 84 C HA 0.789 5.156 4.460 -0.155 0.000 0.324 84 C C 0.096 175.234 174.990 0.246 0.000 1.210 84 C CA -0.463 58.697 59.018 0.237 0.000 1.366 84 C CB 0.972 28.921 27.740 0.348 0.000 1.756 84 C HN 0.680 nan 8.230 nan 0.000 0.485 85 G N 2.546 111.539 108.800 0.321 0.000 2.356 85 G HA2 0.636 4.503 3.960 -0.155 0.000 0.322 85 G HA3 0.636 4.503 3.960 -0.155 0.000 0.322 85 G C -1.347 173.767 174.900 0.356 0.000 1.125 85 G CA -0.234 45.113 45.100 0.411 0.000 0.885 85 G HN 0.937 nan 8.290 nan 0.000 0.467 86 V N 2.394 122.371 119.914 0.104 0.000 2.409 86 V HA 0.422 4.449 4.120 -0.155 0.000 0.290 86 V C -1.059 174.997 176.094 -0.065 0.000 1.017 86 V CA -0.593 61.786 62.300 0.131 0.000 0.841 86 V CB 0.864 32.745 31.823 0.097 0.000 1.003 86 V HN 0.615 nan 8.190 nan 0.000 0.426 87 F N 4.950 125.015 119.950 0.193 0.000 2.426 87 F HA 0.519 4.951 4.527 -0.159 0.000 0.348 87 F C -0.075 175.892 175.800 0.278 0.000 1.124 87 F CA -0.905 57.242 58.000 0.244 0.000 1.008 87 F CB 1.724 40.881 39.000 0.261 0.000 1.139 87 F HN 0.205 nan 8.300 nan 0.000 0.452 88 L N 5.246 126.715 121.223 0.410 0.000 2.404 88 L HA 0.096 4.343 4.340 -0.155 0.000 0.277 88 L C -0.649 176.520 176.870 0.499 0.000 1.184 88 L CA -0.557 54.564 54.840 0.469 0.000 1.013 88 L CB -1.463 40.765 42.059 0.282 0.000 1.318 88 L HN 0.436 nan 8.230 nan 0.000 0.435 89 Y N 2.160 122.668 120.300 0.347 0.000 2.452 89 Y HA 0.115 4.572 4.550 -0.155 0.000 0.348 89 Y C 0.787 176.841 175.900 0.258 0.000 0.985 89 Y CA -0.339 57.921 58.100 0.267 0.000 1.214 89 Y CB 0.376 38.938 38.460 0.170 0.000 1.136 89 Y HN 0.457 nan 8.280 nan 0.000 0.523 90 D N 6.480 126.881 120.400 0.002 0.000 2.344 90 D HA 0.003 4.550 4.640 -0.155 0.000 0.253 90 D C 0.740 177.015 176.300 -0.042 0.000 1.255 90 D CA 0.008 54.025 54.000 0.028 0.000 0.894 90 D CB 0.823 41.622 40.800 -0.001 0.000 1.067 90 D HN 0.617 nan 8.370 nan 0.000 0.492 91 M N 2.317 121.985 119.600 0.113 0.000 2.557 91 M HA -0.058 4.329 4.480 -0.155 0.000 0.259 91 M C 0.766 177.142 176.300 0.127 0.000 1.086 91 M CA 0.643 56.034 55.300 0.151 0.000 1.096 91 M CB -0.179 32.557 32.600 0.228 0.000 1.424 91 M HN 0.347 nan 8.290 nan 0.000 0.488 92 D N -0.343 120.123 120.400 0.110 0.000 2.259 92 D HA -0.003 4.544 4.640 -0.155 0.000 0.216 92 D C 0.671 177.016 176.300 0.074 0.000 0.961 92 D CA 0.752 54.823 54.000 0.118 0.000 0.878 92 D CB 0.273 41.166 40.800 0.156 0.000 1.009 92 D HN 0.230 nan 8.370 nan 0.000 0.490 93 Q N 1.005 120.833 119.800 0.047 0.000 2.523 93 Q HA 0.304 4.551 4.340 -0.155 0.000 0.251 93 Q C -0.960 175.040 176.000 -0.000 0.000 1.033 93 Q CA -0.203 55.621 55.803 0.034 0.000 0.746 93 Q CB 0.799 29.565 28.738 0.047 0.000 1.189 93 Q HN 0.047 nan 8.270 nan 0.000 0.508 94 L N 2.089 123.308 121.223 -0.006 0.000 2.540 94 L HA 0.102 4.349 4.340 -0.155 0.000 0.276 94 L C 0.151 177.015 176.870 -0.011 0.000 1.212 94 L CA 0.350 55.159 54.840 -0.051 0.000 0.893 94 L CB 0.315 42.394 42.059 0.032 0.000 1.138 94 L HN 0.586 nan 8.230 nan 0.000 0.491 95 D N 1.663 122.037 120.400 -0.043 0.000 2.414 95 D HA 0.094 4.641 4.640 -0.155 0.000 0.232 95 D C 0.671 177.063 176.300 0.154 0.000 1.070 95 D CA -0.576 53.482 54.000 0.096 0.000 0.839 95 D CB 1.125 42.030 40.800 0.174 0.000 1.079 95 D HN 0.491 nan 8.370 nan 0.000 0.521 96 D N 2.167 122.661 120.400 0.156 0.000 2.219 96 D HA -0.080 4.466 4.640 -0.155 0.000 0.205 96 D C 1.903 178.355 176.300 0.253 0.000 0.970 96 D CA 0.868 54.983 54.000 0.192 0.000 0.851 96 D CB -0.552 40.338 40.800 0.150 0.000 0.943 96 D HN 0.504 nan 8.370 nan 0.000 0.488 97 G N 0.356 109.303 108.800 0.246 0.000 2.421 97 G HA2 -0.258 3.609 3.960 -0.155 0.000 0.216 97 G HA3 -0.258 3.609 3.960 -0.155 0.000 0.216 97 G C 1.824 176.953 174.900 0.382 0.000 1.171 97 G CA 1.060 46.321 45.100 0.267 0.000 0.775 97 G HN 0.354 nan 8.290 nan 0.000 0.543 98 S N 1.098 117.050 115.700 0.420 0.000 2.368 98 S HA -0.004 4.373 4.470 -0.155 0.000 0.225 98 S C 2.792 177.614 174.600 0.370 0.000 1.030 98 S CA 1.201 59.727 58.200 0.543 0.000 0.999 98 S CB -0.403 63.162 63.200 0.609 0.000 0.844 98 S HN 0.583 nan 8.310 nan 0.000 0.459 99 A N 1.220 124.254 122.820 0.358 0.000 1.902 99 A HA 0.050 4.277 4.320 -0.155 0.000 0.217 99 A C 1.038 178.738 177.584 0.193 0.000 1.181 99 A CA 0.733 52.913 52.037 0.239 0.000 0.623 99 A CB -0.728 18.429 19.000 0.262 0.000 0.818 99 A HN 0.469 nan 8.150 nan 0.000 0.443 103 G N 1.116 109.834 108.800 -0.137 0.000 2.418 103 G HA2 -0.263 3.604 3.960 -0.155 0.000 0.217 103 G HA3 -0.263 3.604 3.960 -0.155 0.000 0.217 103 G C 1.394 176.197 174.900 -0.162 0.000 1.158 103 G CA 1.082 46.088 45.100 -0.158 0.000 0.771 103 G HN 0.293 nan 8.290 nan 0.000 0.545 104 F N 0.972 120.749 119.950 -0.289 0.000 2.095 104 F HA -0.070 4.427 4.527 -0.051 0.000 0.298 104 F C 2.921 178.614 175.800 -0.179 0.000 1.104 104 F CA 1.742 59.583 58.000 -0.266 0.000 1.232 104 F CB -0.023 38.835 39.000 -0.237 0.000 0.987 104 F HN 0.037 nan 8.300 nan 0.000 0.475 105 M N -0.521 119.175 119.600 0.159 0.000 2.108 105 M HA -0.223 4.164 4.480 -0.155 0.000 0.261 105 M C 2.168 178.455 176.300 -0.021 0.000 1.066 105 M CA 1.393 56.748 55.300 0.091 0.000 1.107 105 M CB -0.448 32.221 32.600 0.114 0.000 1.356 105 M HN 0.020 nan 8.290 nan 0.000 0.406 106 R N 0.259 120.711 120.500 -0.080 0.000 2.092 106 R HA 0.016 4.263 4.340 -0.155 0.000 0.231 106 R C 2.188 178.334 176.300 -0.256 0.000 1.119 106 R CA 1.465 57.488 56.100 -0.128 0.000 0.970 106 R CB -1.165 29.061 30.300 -0.124 0.000 0.864 106 R HN 0.408 nan 8.270 nan 0.000 0.440 107 A N 0.609 123.251 122.820 -0.298 0.000 2.070 107 A HA -0.076 4.151 4.320 -0.155 0.000 0.220 107 A C 1.756 179.052 177.584 -0.480 0.000 1.159 107 A CA 1.132 52.925 52.037 -0.407 0.000 0.656 107 A CB -0.177 18.563 19.000 -0.433 0.000 0.800 107 A HN 0.075 nan 8.150 nan 0.000 0.453 108 M N -1.593 117.813 119.600 -0.323 0.000 2.495 108 M HA 0.134 4.521 4.480 -0.155 0.000 0.237 108 M C 0.175 176.436 176.300 -0.065 0.000 1.131 108 M CA 0.286 55.479 55.300 -0.178 0.000 1.032 108 M CB -1.484 31.090 32.600 -0.042 0.000 1.513 108 M HN 0.666 nan 8.290 nan 0.000 0.488 109 H N -1.062 117.990 119.070 -0.031 0.000 3.080 109 H HA -0.161 4.309 4.556 -0.144 0.000 0.254 109 H C -0.125 175.212 175.328 0.015 0.000 1.179 109 H CA 0.719 56.760 56.048 -0.012 0.000 1.144 109 H CB -1.622 28.131 29.762 -0.014 0.000 1.261 109 H HN 0.341 nan 8.280 nan 0.000 0.333 110 K N 2.238 122.695 120.400 0.095 0.000 2.174 110 K HA 0.230 4.457 4.320 -0.155 0.000 0.275 110 K C -2.177 174.491 176.600 0.113 0.000 1.015 110 K CA -1.641 54.710 56.287 0.107 0.000 0.933 110 K CB 0.849 33.410 32.500 0.101 0.000 1.025 110 K HN 0.027 nan 8.250 nan 0.000 0.463 111 P HA 0.030 nan 4.420 nan 0.000 0.271 111 P C -0.761 176.647 177.300 0.178 0.000 1.218 111 P CA -0.228 62.959 63.100 0.146 0.000 0.780 111 P CB 0.819 32.624 31.700 0.175 0.000 0.901 112 V N 4.295 124.299 119.914 0.151 0.000 2.525 112 V HA 0.235 4.261 4.120 -0.155 0.000 0.299 112 V C 0.190 176.375 176.094 0.152 0.000 1.034 112 V CA -0.689 61.724 62.300 0.188 0.000 0.863 112 V CB 1.730 33.605 31.823 0.086 0.000 0.999 112 V HN 0.378 nan 8.190 nan 0.000 0.423 113 I N 5.631 126.330 120.570 0.215 0.000 2.325 113 I HA 0.356 4.432 4.170 -0.155 0.000 0.291 113 I C -0.183 176.022 176.117 0.147 0.000 1.019 113 I CA -0.423 60.943 61.300 0.109 0.000 1.302 113 I CB 1.280 39.320 38.000 0.065 0.000 1.401 113 I HN 0.426 nan 8.210 nan 0.000 0.485 114 L N 8.259 129.502 121.223 0.034 0.000 2.275 114 L HA 0.437 4.684 4.340 -0.155 0.000 0.288 114 L C -0.299 176.563 176.870 -0.012 0.000 1.046 114 L CA -0.111 54.735 54.840 0.010 0.000 0.805 114 L CB 1.400 43.371 42.059 -0.146 0.000 1.193 114 L HN 0.327 nan 8.230 nan 0.000 0.426 115 V N 7.326 127.259 119.914 0.032 0.000 2.266 115 V HA 0.352 4.379 4.120 -0.155 0.000 0.266 115 V C -2.175 173.772 176.094 -0.247 0.000 1.036 115 V CA -1.260 60.959 62.300 -0.135 0.000 0.828 115 V CB 0.751 32.535 31.823 -0.066 0.000 1.081 115 V HN 0.689 nan 8.190 nan 0.000 0.449 116 P HA 0.315 nan 4.420 nan 0.000 0.271 116 P C -1.070 176.005 177.300 -0.374 0.000 1.216 116 P CA 0.055 63.102 63.100 -0.088 0.000 0.776 116 P CB 0.864 32.572 31.700 0.015 0.000 0.881 117 F N 0.620 120.601 119.950 0.052 0.000 2.556 117 F HA 0.456 4.889 4.527 -0.157 0.000 0.314 117 F C 0.462 176.280 175.800 0.030 0.000 1.106 117 F CA -0.101 57.893 58.000 -0.011 0.000 0.911 117 F CB 2.397 41.350 39.000 -0.078 0.000 1.190 117 F HN 0.116 nan 8.300 nan 0.000 0.448 118 T N 0.900 115.573 114.554 0.198 0.000 2.933 118 T HA 0.484 4.741 4.350 -0.155 0.000 0.305 118 T C 0.436 175.157 174.700 0.036 0.000 1.092 118 T CA -0.406 61.774 62.100 0.134 0.000 1.008 118 T CB 1.765 70.724 68.868 0.152 0.000 1.102 118 T HN 0.690 nan 8.240 nan 0.000 0.469 119 E N 0.418 120.552 120.200 -0.109 0.000 2.489 119 E HA 0.095 4.351 4.350 -0.155 0.000 0.193 119 E C -0.017 176.248 176.600 -0.558 0.000 1.057 119 E CA 0.505 56.706 56.400 -0.333 0.000 0.866 119 E CB -0.354 29.084 29.700 -0.436 0.000 0.916 119 E HN 0.851 nan 8.360 nan 0.000 0.500 120 H N -0.692 118.408 119.070 0.050 0.000 2.380 120 H HA 0.291 4.754 4.556 -0.156 0.000 0.231 120 H C -2.113 173.238 175.328 0.037 0.000 1.415 120 H CA -1.853 54.217 56.048 0.038 0.000 1.433 120 H CB 1.567 31.349 29.762 0.034 0.000 1.544 120 H HN 0.100 nan 8.280 nan 0.000 0.503 121 P HA -0.223 nan 4.420 nan 0.000 0.221 121 P C 1.583 178.912 177.300 0.049 0.000 1.145 121 P CA 1.105 64.240 63.100 0.058 0.000 0.795 121 P CB 0.489 32.212 31.700 0.037 0.000 0.775 122 E N -0.202 120.036 120.200 0.064 0.000 2.400 122 E HA -0.003 4.254 4.350 -0.155 0.000 0.195 122 E C 0.406 177.027 176.600 0.036 0.000 1.012 122 E CA 0.470 56.895 56.400 0.041 0.000 0.875 122 E CB -0.282 29.442 29.700 0.041 0.000 0.859 122 E HN 0.175 nan 8.360 nan 0.000 0.498 123 K N 1.935 122.372 120.400 0.061 0.000 2.230 123 K HA 0.033 4.260 4.320 -0.155 0.000 0.253 123 K C 0.253 176.867 176.600 0.023 0.000 1.008 123 K CA -0.108 56.202 56.287 0.037 0.000 0.910 123 K CB 0.465 32.989 32.500 0.040 0.000 0.994 123 K HN 0.228 nan 8.250 nan 0.000 0.495 124 E N 2.166 122.373 120.200 0.013 0.000 2.529 124 E HA -0.088 4.169 4.350 -0.155 0.000 0.259 124 E C -0.900 175.717 176.600 0.027 0.000 0.966 124 E CA 0.451 56.856 56.400 0.009 0.000 0.937 124 E CB 0.299 30.006 29.700 0.012 0.000 0.923 124 E HN 0.195 nan 8.360 nan 0.000 0.468 125 K N 3.884 124.273 120.400 -0.018 0.000 2.267 125 K HA 0.166 4.393 4.320 -0.155 0.000 0.282 125 K C -0.331 176.360 176.600 0.152 0.000 1.078 125 K CA -0.410 55.858 56.287 -0.031 0.000 0.903 125 K CB 0.726 32.955 32.500 -0.451 0.000 1.111 125 K HN 0.558 nan 8.250 nan 0.000 0.475 126 K N 2.827 123.430 120.400 0.339 0.000 2.464 126 K HA 0.583 4.809 4.320 -0.155 0.000 0.253 126 K C -1.110 175.773 176.600 0.471 0.000 0.933 126 K CA -0.920 55.603 56.287 0.393 0.000 0.801 126 K CB 2.293 34.972 32.500 0.298 0.000 1.271 126 K HN 0.415 nan 8.250 nan 0.000 0.430 127 M N 2.243 122.050 119.600 0.345 0.000 2.421 127 M HA 0.272 4.659 4.480 -0.155 0.000 0.287 127 M C -1.671 174.446 176.300 -0.305 0.000 1.183 127 M CA -0.693 54.654 55.300 0.079 0.000 0.916 127 M CB 2.588 35.089 32.600 -0.165 0.000 1.701 127 M HN 0.905 nan 8.290 nan 0.000 0.470 128 N N 1.827 120.232 118.700 -0.492 0.000 2.458 128 N HA 0.067 4.714 4.740 -0.155 0.000 0.258 128 N C 0.734 176.006 175.510 -0.397 0.000 1.219 128 N CA -0.166 52.430 53.050 -0.756 0.000 0.902 128 N CB 0.900 39.152 38.487 -0.392 0.000 1.076 128 N HN 0.707 nan 8.380 nan 0.000 0.455 129 L N 4.224 125.240 121.223 -0.345 0.000 2.043 129 L HA -0.204 4.042 4.340 -0.155 0.000 0.212 129 L C 1.694 178.467 176.870 -0.163 0.000 1.075 129 L CA 1.740 56.462 54.840 -0.196 0.000 0.752 129 L CB -0.364 41.611 42.059 -0.140 0.000 0.891 129 L HN 0.747 nan 8.230 nan 0.000 0.432 130 M N -0.845 118.659 119.600 -0.159 0.000 2.080 130 M HA -0.196 4.191 4.480 -0.155 0.000 0.260 130 M C 2.283 178.487 176.300 -0.159 0.000 1.068 130 M CA 1.561 56.781 55.300 -0.133 0.000 1.109 130 M CB -1.304 31.231 32.600 -0.107 0.000 1.342 130 M HN 0.234 nan 8.290 nan 0.000 0.405 131 I N 0.488 120.944 120.570 -0.190 0.000 2.202 131 I HA -0.148 3.928 4.170 -0.155 0.000 0.242 131 I C 2.659 178.625 176.117 -0.250 0.000 1.091 131 I CA 1.473 62.620 61.300 -0.256 0.000 1.368 131 I CB -1.853 35.963 38.000 -0.308 0.000 1.058 131 I HN 0.184 nan 8.210 nan 0.000 0.410 132 A N -0.299 122.385 122.820 -0.227 0.000 1.978 132 A HA -0.242 3.985 4.320 -0.155 0.000 0.220 132 A C 2.260 179.762 177.584 -0.136 0.000 1.170 132 A CA 1.825 53.745 52.037 -0.195 0.000 0.636 132 A CB -0.463 18.440 19.000 -0.162 0.000 0.810 132 A HN 0.439 nan 8.150 nan 0.000 0.448 133 Q N -1.345 118.383 119.800 -0.121 0.000 2.392 133 Q HA 0.199 4.446 4.340 -0.155 0.000 0.219 133 Q C 1.867 177.814 176.000 -0.088 0.000 0.895 133 Q CA 1.010 56.761 55.803 -0.087 0.000 0.929 133 Q CB -0.281 28.413 28.738 -0.073 0.000 1.077 133 Q HN 0.494 nan 8.270 nan 0.000 0.532 134 G N 0.125 108.856 108.800 -0.115 0.000 2.394 134 G HA2 -0.054 3.813 3.960 -0.155 0.000 0.215 134 G HA3 -0.054 3.813 3.960 -0.155 0.000 0.215 134 G C 0.443 175.280 174.900 -0.105 0.000 1.165 134 G CA 0.706 45.738 45.100 -0.114 0.000 0.784 134 G HN 0.316 nan 8.290 nan 0.000 0.535 135 V N 0.213 120.048 119.914 -0.130 0.000 2.740 135 V HA 0.449 4.476 4.120 -0.155 0.000 0.303 135 V C 1.345 177.409 176.094 -0.050 0.000 1.054 135 V CA 0.854 63.093 62.300 -0.102 0.000 1.106 135 V CB 1.054 32.790 31.823 -0.144 0.000 0.957 135 V HN 0.299 nan 8.190 nan 0.000 0.486 136 T N 0.409 114.959 114.554 -0.007 0.000 3.037 136 T HA 0.225 4.482 4.350 -0.155 0.000 0.252 136 T C 0.705 175.423 174.700 0.030 0.000 1.073 136 T CA 0.662 62.775 62.100 0.021 0.000 1.091 136 T CB -0.084 68.816 68.868 0.054 0.000 0.935 136 T HN 0.845 nan 8.240 nan 0.000 0.488 137 T N 1.488 116.053 114.554 0.019 0.000 3.032 137 T HA 0.601 4.858 4.350 -0.155 0.000 0.312 137 T C -1.479 173.199 174.700 -0.037 0.000 1.078 137 T CA -0.628 61.478 62.100 0.010 0.000 1.028 137 T CB 2.247 71.131 68.868 0.027 0.000 1.091 137 T HN 0.356 nan 8.240 nan 0.000 0.457 138 I N 3.581 124.130 120.570 -0.036 0.000 2.474 138 I HA 0.656 4.732 4.170 -0.155 0.000 0.294 138 I C -1.392 174.696 176.117 -0.048 0.000 1.005 138 I CA -1.329 59.940 61.300 -0.051 0.000 1.113 138 I CB 0.849 38.824 38.000 -0.041 0.000 1.289 138 I HN 0.646 nan 8.210 nan 0.000 0.436 139 I N 6.473 127.000 120.570 -0.071 0.000 2.476 139 I HA 0.192 4.269 4.170 -0.155 0.000 0.281 139 I C -0.854 175.205 176.117 -0.098 0.000 1.040 139 I CA -0.618 60.644 61.300 -0.065 0.000 1.094 139 I CB 1.575 39.528 38.000 -0.078 0.000 1.219 139 I HN 0.530 nan 8.210 nan 0.000 0.450 140 D N 4.441 124.798 120.400 -0.072 0.000 2.487 140 D HA 0.055 4.601 4.640 -0.155 0.000 0.243 140 D C 1.359 177.500 176.300 -0.265 0.000 1.154 140 D CA 0.735 54.659 54.000 -0.126 0.000 0.876 140 D CB 1.484 42.259 40.800 -0.042 0.000 1.161 140 D HN 0.673 nan 8.370 nan 0.000 0.478 141 G N 3.715 112.139 108.800 -0.626 0.000 2.421 141 G HA2 -0.237 3.630 3.960 -0.155 0.000 0.217 141 G HA3 -0.237 3.630 3.960 -0.155 0.000 0.217 141 G C 1.364 175.982 174.900 -0.470 0.000 1.143 141 G CA 0.029 44.407 45.100 -1.202 0.000 0.784 141 G HN 0.542 nan 8.290 nan 0.000 0.541 142 N N 0.224 118.782 118.700 -0.236 0.000 2.244 142 N HA -0.095 4.552 4.740 -0.155 0.000 0.183 142 N C 2.242 177.780 175.510 0.047 0.000 1.016 142 N CA 1.854 54.906 53.050 0.003 0.000 0.866 142 N CB 0.063 38.560 38.487 0.017 0.000 0.980 142 N HN 0.530 nan 8.380 nan 0.000 0.430 143 T N -3.332 111.233 114.554 0.019 0.000 2.954 143 T HA 0.240 4.496 4.350 -0.155 0.000 0.252 143 T C 0.960 175.701 174.700 0.069 0.000 0.983 143 T CA -0.197 61.933 62.100 0.049 0.000 0.941 143 T CB 0.295 69.180 68.868 0.028 0.000 1.141 143 T HN 0.028 nan 8.240 nan 0.000 0.500 144 E N 0.127 120.365 120.200 0.064 0.000 2.693 144 E HA 0.313 4.569 4.350 -0.155 0.000 0.214 144 E C 0.434 177.139 176.600 0.176 0.000 0.990 144 E CA -0.483 55.971 56.400 0.090 0.000 1.047 144 E CB 0.186 29.915 29.700 0.048 0.000 1.039 144 E HN 0.169 nan 8.360 nan 0.000 0.475 145 F N 2.783 122.745 119.950 0.021 0.000 2.115 145 F HA -0.241 4.192 4.527 -0.156 0.000 0.300 145 F C 1.582 177.426 175.800 0.073 0.000 1.092 145 F CA 1.883 59.925 58.000 0.070 0.000 1.245 145 F CB -0.110 38.986 39.000 0.161 0.000 0.995 145 F HN 0.023 nan 8.300 nan 0.000 0.481 146 E N 0.100 120.403 120.200 0.172 0.000 2.267 146 E HA -0.195 4.061 4.350 -0.155 0.000 0.197 146 E C 1.942 178.581 176.600 0.066 0.000 0.998 146 E CA 1.066 57.487 56.400 0.036 0.000 0.830 146 E CB -0.407 29.312 29.700 0.033 0.000 0.751 146 E HN 0.389 nan 8.360 nan 0.000 0.491 147 K N 0.262 120.725 120.400 0.106 0.000 2.360 147 K HA -0.062 4.164 4.320 -0.155 0.000 0.201 147 K C 1.702 178.379 176.600 0.127 0.000 1.046 147 K CA 0.576 56.924 56.287 0.102 0.000 0.945 147 K CB -0.140 32.416 32.500 0.094 0.000 0.750 147 K HN 0.209 nan 8.250 nan 0.000 0.464 148 L N 0.230 121.542 121.223 0.148 0.000 2.265 148 L HA -0.143 4.104 4.340 -0.155 0.000 0.215 148 L C 2.362 179.367 176.870 0.225 0.000 1.117 148 L CA 0.681 55.649 54.840 0.213 0.000 0.782 148 L CB -0.446 41.754 42.059 0.236 0.000 0.914 148 L HN 0.183 nan 8.230 nan 0.000 0.441 149 A N -0.885 122.010 122.820 0.125 0.000 2.119 149 A HA -0.117 4.110 4.320 -0.155 0.000 0.216 149 A C 1.602 179.252 177.584 0.110 0.000 1.152 149 A CA 1.297 53.394 52.037 0.099 0.000 0.708 149 A CB -0.089 18.932 19.000 0.035 0.000 0.805 149 A HN 0.362 nan 8.150 nan 0.000 0.460 150 D N -2.974 117.492 120.400 0.111 0.000 2.479 150 D HA 0.095 4.642 4.640 -0.155 0.000 0.221 150 D C -0.074 176.260 176.300 0.057 0.000 1.104 150 D CA -0.273 53.773 54.000 0.076 0.000 0.849 150 D CB -0.122 40.708 40.800 0.050 0.000 1.072 150 D HN 0.426 nan 8.370 nan 0.000 0.502 151 Y N 2.743 122.988 120.300 -0.091 0.000 2.811 151 Y HA -0.058 4.397 4.550 -0.158 0.000 0.334 151 Y C 0.654 176.358 175.900 -0.326 0.000 1.247 151 Y CA 0.016 57.958 58.100 -0.264 0.000 1.526 151 Y CB 0.322 38.512 38.460 -0.451 0.000 1.284 151 Y HN -0.250 nan 8.280 nan 0.000 0.586 152 N N 6.187 124.430 118.700 -0.761 0.000 2.508 152 N HA -0.014 4.632 4.740 -0.155 0.000 0.253 152 N C -0.162 175.058 175.510 -0.484 0.000 1.145 152 N CA 0.232 52.995 53.050 -0.479 0.000 0.973 152 N CB -0.535 37.735 38.487 -0.362 0.000 1.305 152 N HN 0.648 nan 8.380 nan 0.000 0.506 153 F N 1.078 121.016 119.950 -0.020 0.000 2.771 153 F HA 0.070 4.502 4.527 -0.158 0.000 0.299 153 F C 1.799 177.629 175.800 0.049 0.000 1.177 153 F CA 0.212 58.270 58.000 0.097 0.000 1.450 153 F CB 0.049 39.151 39.000 0.170 0.000 1.114 153 F HN 0.432 nan 8.300 nan 0.000 0.587 154 N N 0.154 118.932 118.700 0.129 0.000 2.409 154 N HA -0.078 4.569 4.740 -0.155 0.000 0.179 154 N C 1.225 176.763 175.510 0.047 0.000 1.032 154 N CA 1.039 54.141 53.050 0.087 0.000 0.898 154 N CB 0.001 38.516 38.487 0.045 0.000 0.971 154 N HN 0.470 nan 8.380 nan 0.000 0.441 155 E N -0.948 119.246 120.200 -0.010 0.000 2.500 155 E HA 0.173 4.430 4.350 -0.155 0.000 0.217 155 E C -0.180 176.402 176.600 -0.029 0.000 0.848 155 E CA -0.048 56.336 56.400 -0.027 0.000 1.217 155 E CB 0.563 30.225 29.700 -0.062 0.000 1.217 155 E HN 0.049 nan 8.360 nan 0.000 0.573 156 C N 3.082 122.328 119.300 -0.089 0.000 3.268 156 C HA -0.089 4.277 4.460 -0.155 0.000 0.277 156 C C -2.256 172.756 174.990 0.038 0.000 1.259 156 C CA -0.904 58.120 59.018 0.011 0.000 2.353 156 C CB -2.392 25.498 27.740 0.251 0.000 1.482 156 C HN 0.294 nan 8.230 nan 0.000 0.513 157 P HA 0.217 nan 4.420 nan 0.000 0.265 157 P C 0.826 178.196 177.300 0.117 0.000 1.193 157 P CA 0.597 63.687 63.100 -0.017 0.000 0.765 157 P CB 0.673 32.315 31.700 -0.096 0.000 0.823 158 S N 2.225 117.974 115.700 0.082 0.000 2.782 158 S HA -0.074 4.303 4.470 -0.155 0.000 0.237 158 S C 0.540 175.193 174.600 0.089 0.000 1.491 158 S CA 0.819 59.070 58.200 0.084 0.000 1.304 158 S CB -0.556 62.674 63.200 0.049 0.000 0.598 158 S HN 0.782 nan 8.310 nan 0.000 0.401 159 N N 0.328 119.061 118.700 0.055 0.000 5.405 159 N HA -0.030 4.617 4.740 -0.155 0.000 0.305 159 N C -3.386 172.141 175.510 0.027 0.000 0.723 159 N CA -0.286 52.791 53.050 0.045 0.000 0.687 159 N CB -0.815 37.707 38.487 0.058 0.000 1.835 159 N HN 0.037 nan 8.380 nan 0.000 0.709 160 P HA 0.012 nan 4.420 nan 0.000 0.266 160 P C -0.239 177.068 177.300 0.012 0.000 1.193 160 P CA -0.247 62.858 63.100 0.008 0.000 0.770 160 P CB 0.578 32.284 31.700 0.010 0.000 0.836 161 V N 4.855 124.765 119.914 -0.006 0.000 2.572 161 V HA 0.147 4.174 4.120 -0.155 0.000 0.291 161 V C 0.896 177.027 176.094 0.061 0.000 1.039 161 V CA 0.700 63.005 62.300 0.009 0.000 1.055 161 V CB -0.314 31.462 31.823 -0.078 0.000 0.969 161 V HN 0.521 nan 8.190 nan 0.000 0.482 162 R N 2.429 123.005 120.500 0.126 0.000 2.799 162 R HA 0.627 4.874 4.340 -0.155 0.000 0.270 162 R C 0.828 177.223 176.300 0.159 0.000 1.010 162 R CA -0.287 55.882 56.100 0.115 0.000 0.916 162 R CB 1.910 32.248 30.300 0.064 0.000 1.228 162 R HN 0.841 nan 8.270 nan 0.000 0.469 163 G N 0.076 108.929 108.800 0.088 0.000 2.176 163 G HA2 -0.299 3.568 3.960 -0.155 0.000 0.253 163 G HA3 -0.299 3.568 3.960 -0.155 0.000 0.253 163 G C -0.604 174.254 174.900 -0.071 0.000 0.979 163 G CA 0.170 45.269 45.100 -0.003 0.000 0.641 163 G HN 0.445 nan 8.290 nan 0.000 0.530 164 Y N 0.870 121.181 120.300 0.018 0.000 2.360 164 Y HA 0.552 5.010 4.550 -0.152 0.000 0.337 164 Y C 1.178 177.101 175.900 0.039 0.000 1.039 164 Y CA -0.168 57.952 58.100 0.033 0.000 1.109 164 Y CB 1.807 40.285 38.460 0.029 0.000 1.201 164 Y HN 0.273 nan 8.280 nan 0.000 0.458 165 G N 3.708 112.627 108.800 0.198 0.000 2.442 165 G HA2 0.385 4.252 3.960 -0.155 0.000 0.249 165 G HA3 0.385 4.252 3.960 -0.155 0.000 0.249 165 G C -0.666 174.348 174.900 0.190 0.000 1.263 165 G CA -0.413 44.781 45.100 0.157 0.000 0.846 165 G HN 0.384 nan 8.290 nan 0.000 0.555 166 I N 2.115 122.763 120.570 0.130 0.000 2.359 166 I HA 0.360 4.436 4.170 -0.155 0.000 0.294 166 I C 0.026 176.222 176.117 0.133 0.000 0.987 166 I CA -1.314 60.032 61.300 0.076 0.000 1.225 166 I CB 0.537 38.547 38.000 0.017 0.000 1.366 166 I HN 0.644 nan 8.210 nan 0.000 0.466 167 Y N 0.000 120.323 120.300 0.039 0.000 2.660 167 Y HA 0.000 4.458 4.550 -0.153 0.000 0.201 167 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 167 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758