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 1sfq_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.034 0.000 1.063 16 I CA 0.000 61.323 61.300 0.038 0.000 1.566 16 I CB 0.000 38.005 38.000 0.009 0.000 1.214 17 V N 5.802 125.744 119.914 0.046 0.000 2.427 17 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 17 V C 0.778 176.901 176.094 0.048 0.000 1.034 17 V CA -0.328 61.996 62.300 0.039 0.000 0.893 17 V CB 1.383 33.232 31.823 0.043 0.000 0.982 17 V HN 0.856 nan 8.190 nan 0.000 0.452 18 E N 1.557 121.778 120.200 0.035 0.000 2.637 18 E HA -0.177 4.173 4.350 -0.000 0.000 0.265 18 E C 0.548 177.172 176.600 0.041 0.000 1.073 18 E CA 0.970 57.392 56.400 0.038 0.000 0.778 18 E CB -1.196 28.534 29.700 0.050 0.000 1.362 18 E HN 0.991 nan 8.360 nan 0.000 0.413 19 G N -0.043 108.774 108.800 0.029 0.000 2.702 19 G HA2 0.712 4.672 3.960 -0.000 0.000 0.254 19 G HA3 0.712 4.672 3.960 -0.000 0.000 0.254 19 G C -0.007 174.897 174.900 0.008 0.000 1.380 19 G CA 0.373 45.485 45.100 0.021 0.000 1.042 19 G HN 0.335 nan 8.290 nan 0.000 0.557 20 S N -1.390 114.307 115.700 -0.004 0.000 2.685 20 S HA 0.509 4.979 4.470 -0.000 0.000 0.282 20 S C -1.627 172.962 174.600 -0.019 0.000 1.159 20 S CA -0.851 57.346 58.200 -0.005 0.000 0.833 20 S CB 1.866 65.068 63.200 0.003 0.000 1.151 20 S HN 0.347 nan 8.310 nan 0.000 0.485 21 D N 1.642 122.039 120.400 -0.005 0.000 2.424 21 D HA 0.521 5.161 4.640 -0.000 0.000 0.244 21 D C 0.528 176.836 176.300 0.013 0.000 1.134 21 D CA 0.408 54.407 54.000 -0.001 0.000 0.881 21 D CB 0.865 41.691 40.800 0.044 0.000 1.191 21 D HN 0.851 nan 8.370 nan 0.000 0.445 22 A N 2.842 125.664 122.820 0.003 0.000 2.366 22 A HA 0.214 4.534 4.320 -0.000 0.000 0.249 22 A C 0.478 178.137 177.584 0.126 0.000 1.084 22 A CA -0.350 51.697 52.037 0.017 0.000 0.794 22 A CB 0.329 19.297 19.000 -0.055 0.000 1.034 22 A HN 0.550 nan 8.150 nan 0.000 0.491 23 E N 0.505 120.718 120.200 0.021 0.000 2.318 23 E HA 0.284 4.634 4.350 -0.000 0.000 0.265 23 E C -0.380 176.182 176.600 -0.063 0.000 1.069 23 E CA -0.780 55.608 56.400 -0.020 0.000 0.893 23 E CB 0.786 30.459 29.700 -0.045 0.000 1.076 23 E HN 0.456 nan 8.360 nan 0.000 0.414 24 I N 1.999 122.477 120.570 -0.154 0.000 2.741 24 I HA -0.057 4.113 4.170 -0.000 0.000 0.288 24 I C 1.508 177.583 176.117 -0.070 0.000 1.192 24 I CA 1.207 62.414 61.300 -0.155 0.000 1.426 24 I CB -0.395 37.521 38.000 -0.141 0.000 1.367 24 I HN 0.946 nan 8.210 nan 0.000 0.563 25 G N 5.658 114.438 108.800 -0.033 0.000 2.168 25 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 25 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 25 G C 1.049 175.788 174.900 -0.269 0.000 0.977 25 G CA 0.654 45.675 45.100 -0.131 0.000 0.659 25 G HN 0.624 nan 8.290 nan 0.000 0.533 26 M N 0.150 119.603 119.600 -0.246 0.000 2.296 26 M HA 0.183 4.663 4.480 -0.000 0.000 0.265 26 M C 1.405 177.358 176.300 -0.577 0.000 1.064 26 M CA 2.031 57.136 55.300 -0.324 0.000 1.109 26 M CB 0.198 32.672 32.600 -0.211 0.000 1.396 26 M HN 0.434 nan 8.290 nan 0.000 0.430 27 S N 0.501 115.824 115.700 -0.629 0.000 2.235 27 S HA 0.332 4.802 4.470 -0.000 0.000 0.152 27 S C -1.925 172.056 174.600 -1.033 0.000 1.649 27 S CA -1.279 56.315 58.200 -1.010 0.000 1.277 27 S CB 0.572 63.442 63.200 -0.550 0.000 1.299 27 S HN 0.235 nan 8.310 nan 0.000 0.388 28 P HA -0.009 nan 4.420 nan 0.000 0.228 28 P C 0.642 177.736 177.300 -0.344 0.000 1.151 28 P CA 0.633 63.396 63.100 -0.563 0.000 0.770 28 P CB -0.305 31.140 31.700 -0.425 0.000 0.786 29 W N -0.764 120.525 121.300 -0.019 0.000 3.278 29 W HA 0.423 5.083 4.660 -0.000 0.000 0.308 29 W C 0.615 177.159 176.519 0.041 0.000 1.253 29 W CA -0.721 56.624 57.345 -0.001 0.000 1.759 29 W CB -1.451 27.994 29.460 -0.025 0.000 1.093 29 W HN -0.148 nan 8.180 nan 0.000 0.648 30 Q N 2.301 122.133 119.800 0.055 0.000 2.311 30 Q HA 0.338 4.678 4.340 -0.000 0.000 0.272 30 Q C -0.756 175.387 176.000 0.238 0.000 1.012 30 Q CA 0.205 56.086 55.803 0.129 0.000 0.891 30 Q CB 0.982 29.671 28.738 -0.082 0.000 1.201 30 Q HN 0.113 nan 8.270 nan 0.000 0.391 31 V N 5.443 125.537 119.914 0.299 0.000 2.769 31 V HA 0.467 4.587 4.120 -0.000 0.000 0.312 31 V C -0.400 175.940 176.094 0.409 0.000 1.061 31 V CA -0.930 61.559 62.300 0.316 0.000 0.931 31 V CB 1.935 33.899 31.823 0.235 0.000 1.010 31 V HN 0.961 nan 8.190 nan 0.000 0.433 32 M N 4.375 124.148 119.600 0.288 0.000 2.205 32 M HA 0.592 5.072 4.480 -0.000 0.000 0.344 32 M C -1.531 174.852 176.300 0.139 0.000 1.085 32 M CA -0.799 54.608 55.300 0.178 0.000 1.001 32 M CB 1.361 33.807 32.600 -0.255 0.000 1.626 32 M HN 0.621 nan 8.290 nan 0.000 0.442 33 L N 6.162 127.480 121.223 0.159 0.000 2.276 33 L HA 0.522 4.862 4.340 -0.000 0.000 0.286 33 L C -1.951 175.015 176.870 0.160 0.000 1.061 33 L CA 0.290 55.209 54.840 0.133 0.000 0.807 33 L CB 0.807 42.922 42.059 0.093 0.000 1.177 33 L HN 0.706 nan 8.230 nan 0.000 0.429 34 F N 5.201 125.129 119.950 -0.036 0.000 2.529 34 F HA 0.553 5.080 4.527 -0.000 0.000 0.320 34 F C 0.306 176.076 175.800 -0.051 0.000 1.118 34 F CA -0.684 57.280 58.000 -0.061 0.000 0.915 34 F CB 1.203 40.148 39.000 -0.091 0.000 1.161 34 F HN 0.589 nan 8.300 nan 0.000 0.445 35 R N 1.774 121.995 120.500 -0.465 0.000 2.650 35 R HA 0.327 4.667 4.340 -0.000 0.000 0.232 35 R C -0.275 175.838 176.300 -0.312 0.000 1.247 35 R CA -0.411 55.502 56.100 -0.311 0.000 1.061 35 R CB 0.886 30.997 30.300 -0.314 0.000 1.279 35 R HN 0.623 nan 8.270 nan 0.000 0.549 36 S N 1.778 117.427 115.700 -0.084 0.000 2.481 36 S HA 0.151 4.621 4.470 -0.000 0.000 0.282 36 S C -1.866 172.683 174.600 -0.086 0.000 1.243 36 S CA -1.456 56.699 58.200 -0.075 0.000 1.078 36 S CB 0.234 63.407 63.200 -0.046 0.000 0.916 36 S HN 0.347 nan 8.310 nan 0.000 0.495 37 P HA 0.146 nan 4.420 nan 0.000 0.272 37 P C -0.949 176.243 177.300 -0.180 0.000 1.240 37 P CA -0.434 62.604 63.100 -0.105 0.000 0.791 37 P CB 0.400 32.045 31.700 -0.090 0.000 0.978 38 Q N 1.022 120.721 119.800 -0.169 0.000 2.296 38 Q HA 0.210 4.550 4.340 -0.000 0.000 0.263 38 Q C 0.240 175.955 176.000 -0.476 0.000 1.026 38 Q CA 0.278 55.900 55.803 -0.302 0.000 0.912 38 Q CB 0.305 29.048 28.738 0.009 0.000 1.198 38 Q HN 0.446 nan 8.270 nan 0.000 0.407 39 E N 2.068 121.691 120.200 -0.962 0.000 2.388 39 E HA 0.314 4.663 4.350 -0.000 0.000 0.280 39 E C -1.461 174.702 176.600 -0.728 0.000 1.019 39 E CA -0.934 55.081 56.400 -0.641 0.000 0.806 39 E CB 0.889 30.404 29.700 -0.308 0.000 1.246 39 E HN 0.424 nan 8.360 nan 0.000 0.443 40 L N 2.946 124.020 121.223 -0.248 0.000 2.416 40 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 40 L C -0.141 176.689 176.870 -0.067 0.000 1.161 40 L CA -0.209 54.606 54.840 -0.042 0.000 0.845 40 L CB 0.382 42.471 42.059 0.050 0.000 1.119 40 L HN 0.755 nan 8.230 nan 0.000 0.464 41 L N 4.181 125.388 121.223 -0.026 0.000 2.445 41 L HA 0.260 4.600 4.340 -0.000 0.000 0.207 41 L C 0.256 177.152 176.870 0.044 0.000 1.053 41 L CA 0.066 54.898 54.840 -0.013 0.000 0.841 41 L CB 0.595 42.635 42.059 -0.033 0.000 1.074 41 L HN 0.640 nan 8.230 nan 0.000 0.479 42 c N -2.007 116.644 118.600 0.084 0.000 3.249 42 c HA 0.580 5.150 4.570 -0.000 0.000 0.350 42 c C 0.239 174.444 174.090 0.192 0.000 1.431 42 c CA -0.946 55.451 56.329 0.113 0.000 1.209 42 c CB 0.909 43.443 42.510 0.040 0.000 1.546 42 c HN 0.411 nan 8.230 nan 0.000 0.450 43 G N -0.116 108.808 108.800 0.207 0.000 2.531 43 G HA2 0.921 4.880 3.960 -0.000 0.000 0.313 43 G HA3 0.921 4.880 3.960 -0.000 0.000 0.313 43 G C -0.681 174.341 174.900 0.204 0.000 1.238 43 G CA 0.379 45.641 45.100 0.270 0.000 0.994 43 G HN 1.747 nan 8.290 nan 0.000 0.493 44 A N -1.127 121.828 122.820 0.225 0.000 2.511 44 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 44 A C -0.498 177.221 177.584 0.224 0.000 1.098 44 A CA 0.188 52.344 52.037 0.200 0.000 0.643 44 A CB 0.924 20.035 19.000 0.185 0.000 1.302 44 A HN 2.132 nan 8.150 nan 0.000 0.446 45 S N -0.668 115.164 115.700 0.220 0.000 2.546 45 S HA 0.682 5.152 4.470 -0.000 0.000 0.274 45 S C -1.287 173.452 174.600 0.232 0.000 1.121 45 S CA -0.566 57.781 58.200 0.245 0.000 0.887 45 S CB 1.452 64.782 63.200 0.216 0.000 1.094 45 S HN 1.849 nan 8.310 nan 0.000 0.474 46 L N 3.275 124.652 121.223 0.257 0.000 2.260 46 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 46 L C 0.485 177.460 176.870 0.175 0.000 1.057 46 L CA -0.404 54.572 54.840 0.226 0.000 0.811 46 L CB 0.449 42.641 42.059 0.222 0.000 1.184 46 L HN 0.859 nan 8.230 nan 0.000 0.429 47 I N 1.295 121.971 120.570 0.177 0.000 4.018 47 I HA 0.421 4.591 4.170 -0.000 0.000 0.337 47 I C 0.344 176.542 176.117 0.135 0.000 1.327 47 I CA 0.241 61.611 61.300 0.117 0.000 1.100 47 I CB -0.001 38.063 38.000 0.106 0.000 1.025 47 I HN 0.601 nan 8.210 nan 0.000 0.396 48 S N 0.530 116.368 115.700 0.230 0.000 2.656 48 S HA 0.150 4.620 4.470 -0.000 0.000 0.265 48 S C -0.241 174.611 174.600 0.421 0.000 1.132 48 S CA -0.010 58.378 58.200 0.313 0.000 0.819 48 S CB 0.807 64.192 63.200 0.308 0.000 1.119 48 S HN 0.253 nan 8.310 nan 0.000 0.476 49 D N 0.029 120.678 120.400 0.414 0.000 2.371 49 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 49 D C 1.081 177.455 176.300 0.123 0.000 0.986 49 D CA 0.589 54.724 54.000 0.225 0.000 0.899 49 D CB -0.222 40.470 40.800 -0.179 0.000 0.902 49 D HN 0.572 nan 8.370 nan 0.000 0.530 50 R N -1.977 118.604 120.500 0.135 0.000 2.549 50 R HA 0.235 4.575 4.340 -0.000 0.000 0.361 50 R C -0.796 175.377 176.300 -0.212 0.000 0.969 50 R CA -0.424 55.639 56.100 -0.062 0.000 1.158 50 R CB 0.523 30.727 30.300 -0.160 0.000 1.456 50 R HN 0.044 nan 8.270 nan 0.000 0.540 51 W N 0.543 121.901 121.300 0.096 0.000 2.739 51 W HA 0.518 5.178 4.660 -0.000 0.000 0.331 51 W C -0.709 175.872 176.519 0.104 0.000 1.049 51 W CA -0.718 56.678 57.345 0.085 0.000 1.234 51 W CB 1.862 31.352 29.460 0.049 0.000 1.404 51 W HN -0.352 nan 8.180 nan 0.000 0.477 52 V N 4.777 124.903 119.914 0.353 0.000 2.588 52 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 52 V C -0.828 175.432 176.094 0.277 0.000 1.042 52 V CA -1.022 61.439 62.300 0.268 0.000 0.877 52 V CB 1.559 33.501 31.823 0.198 0.000 0.996 52 V HN 0.358 nan 8.190 nan 0.000 0.425 53 L N 4.218 125.586 121.223 0.241 0.000 2.322 53 L HA 0.899 5.239 4.340 -0.000 0.000 0.279 53 L C 0.061 177.049 176.870 0.198 0.000 1.036 53 L CA 0.987 55.966 54.840 0.230 0.000 0.807 53 L CB 1.868 44.052 42.059 0.209 0.000 1.226 53 L HN 0.878 nan 8.230 nan 0.000 0.433 54 T N 2.423 117.084 114.554 0.179 0.000 2.665 54 T HA 0.771 5.121 4.350 -0.000 0.000 0.303 54 T C -1.494 173.252 174.700 0.076 0.000 1.334 54 T CA -0.052 62.122 62.100 0.122 0.000 1.011 54 T CB 1.022 69.947 68.868 0.095 0.000 1.573 54 T HN 0.876 nan 8.240 nan 0.000 0.492 55 A N 0.704 123.521 122.820 -0.004 0.000 2.331 55 A HA 0.719 5.039 4.320 -0.000 0.000 0.283 55 A C 1.494 178.970 177.584 -0.181 0.000 1.142 55 A CA 0.292 52.287 52.037 -0.070 0.000 0.812 55 A CB 0.294 19.215 19.000 -0.132 0.000 1.074 55 A HN 1.222 nan 8.150 nan 0.000 0.497 56 A N 1.328 123.985 122.820 -0.272 0.000 1.972 56 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 56 A C 1.798 179.151 177.584 -0.385 0.000 1.169 56 A CA 1.817 53.558 52.037 -0.494 0.000 0.635 56 A CB -1.013 17.250 19.000 -1.228 0.000 0.810 56 A HN 1.106 nan 8.150 nan 0.000 0.446 57 H N -1.807 117.137 119.070 -0.210 0.000 2.545 57 H HA -0.065 4.491 4.556 -0.000 0.000 0.282 57 H C 1.683 177.027 175.328 0.026 0.000 1.020 57 H CA 1.303 57.381 56.048 0.049 0.000 1.243 57 H CB -0.658 29.215 29.762 0.185 0.000 1.377 57 H HN 0.426 nan 8.280 nan 0.000 0.581 58 c N 1.162 119.543 118.600 -0.364 0.000 2.448 58 c HA 0.196 4.766 4.570 -0.000 0.000 0.280 58 c C 1.446 175.488 174.090 -0.079 0.000 1.398 58 c CA -0.106 56.093 56.329 -0.217 0.000 1.774 58 c CB -0.744 41.644 42.510 -0.205 0.000 1.888 58 c HN 0.350 nan 8.230 nan 0.000 0.519 59 L N -0.572 120.607 121.223 -0.074 0.000 2.332 59 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 59 L C 0.390 177.239 176.870 -0.036 0.000 1.016 59 L CA -0.034 54.779 54.840 -0.045 0.000 0.809 59 L CB 1.049 43.085 42.059 -0.039 0.000 1.280 59 L HN -0.106 nan 8.230 nan 0.000 0.447 60 T N -1.176 113.355 114.554 -0.039 0.000 2.927 60 T HA 0.158 4.508 4.350 -0.000 0.000 0.281 60 T C 0.856 175.534 174.700 -0.037 0.000 0.998 60 T CA -0.342 61.734 62.100 -0.040 0.000 1.019 60 T CB 1.232 70.077 68.868 -0.037 0.000 1.061 60 T HN 0.650 nan 8.240 nan 0.000 0.518 61 E N 1.704 121.878 120.200 -0.043 0.000 2.086 61 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 61 E C 1.871 178.455 176.600 -0.027 0.000 1.012 61 E CA 1.777 58.154 56.400 -0.039 0.000 0.812 61 E CB -0.146 29.523 29.700 -0.051 0.000 0.743 61 E HN 0.497 nan 8.360 nan 0.000 0.453 62 N N 0.799 119.482 118.700 -0.027 0.000 2.443 62 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 62 N C 0.623 176.122 175.510 -0.019 0.000 1.037 62 N CA 0.884 53.922 53.050 -0.021 0.000 0.896 62 N CB -0.102 38.372 38.487 -0.022 0.000 0.959 62 N HN 0.204 nan 8.380 nan 0.000 0.442 63 D N 0.027 120.413 120.400 -0.023 0.000 2.317 63 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 63 D C 0.598 176.885 176.300 -0.021 0.000 0.966 63 D CA 0.500 54.483 54.000 -0.028 0.000 0.876 63 D CB 0.492 41.270 40.800 -0.037 0.000 0.927 63 D HN 0.257 nan 8.370 nan 0.000 0.519 64 L N -0.407 120.811 121.223 -0.007 0.000 2.283 64 L HA 0.566 4.906 4.340 -0.000 0.000 0.259 64 L C -0.421 176.473 176.870 0.040 0.000 1.027 64 L CA -0.941 53.907 54.840 0.015 0.000 0.828 64 L CB 2.058 44.124 42.059 0.011 0.000 1.380 64 L HN -0.304 nan 8.230 nan 0.000 0.425 65 L N 0.754 122.026 121.223 0.082 0.000 2.415 65 L HA 0.748 5.088 4.340 -0.000 0.000 0.256 65 L C -1.020 175.904 176.870 0.091 0.000 1.010 65 L CA -1.079 53.807 54.840 0.077 0.000 0.826 65 L CB 2.557 44.668 42.059 0.088 0.000 1.405 65 L HN 0.369 nan 8.230 nan 0.000 0.410 66 V N -0.832 119.119 119.914 0.061 0.000 2.680 66 V HA 0.672 4.792 4.120 -0.000 0.000 0.309 66 V C -0.677 175.439 176.094 0.037 0.000 1.052 66 V CA -0.795 61.547 62.300 0.072 0.000 0.908 66 V CB 1.794 33.669 31.823 0.087 0.000 1.001 66 V HN 0.734 nan 8.190 nan 0.000 0.431 67 R N 4.091 124.603 120.500 0.020 0.000 2.393 67 R HA 0.759 5.099 4.340 -0.000 0.000 0.315 67 R C -1.098 175.232 176.300 0.050 0.000 0.952 67 R CA -0.489 55.597 56.100 -0.023 0.000 0.842 67 R CB 1.997 32.199 30.300 -0.163 0.000 1.163 67 R HN 0.773 nan 8.270 nan 0.000 0.450 68 I N 0.705 121.323 120.570 0.080 0.000 2.530 68 I HA 0.428 4.598 4.170 -0.000 0.000 0.297 68 I C 1.019 177.213 176.117 0.128 0.000 1.011 68 I CA -0.577 60.802 61.300 0.133 0.000 1.107 68 I CB 2.061 40.147 38.000 0.144 0.000 1.285 68 I HN 0.899 nan 8.210 nan 0.000 0.436 69 G N 3.485 112.380 108.800 0.158 0.000 2.141 69 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 69 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 69 G C 0.159 175.139 174.900 0.134 0.000 0.982 69 G CA -0.328 44.865 45.100 0.155 0.000 0.662 69 G HN 0.604 nan 8.290 nan 0.000 0.527 70 K N -1.097 119.417 120.400 0.190 0.000 2.168 70 K HA 0.554 4.874 4.320 -0.000 0.000 0.258 70 K C 0.785 177.618 176.600 0.388 0.000 1.010 70 K CA 0.005 56.418 56.287 0.211 0.000 0.929 70 K CB 1.047 33.600 32.500 0.088 0.000 0.998 70 K HN 0.368 nan 8.250 nan 0.000 0.479 71 H N -0.439 118.767 119.070 0.226 0.000 1.955 71 H HA 0.103 4.659 4.556 -0.000 0.000 0.196 71 H C 0.201 175.741 175.328 0.353 0.000 0.891 71 H CA 0.227 56.420 56.048 0.242 0.000 1.001 71 H CB 0.293 30.099 29.762 0.075 0.000 1.195 71 H HN 0.484 nan 8.280 nan 0.000 0.384 72 S N 0.678 116.475 115.700 0.162 0.000 2.572 72 S HA 0.053 4.523 4.470 -0.000 0.000 0.279 72 S C 1.509 176.103 174.600 -0.010 0.000 1.341 72 S CA -0.104 58.140 58.200 0.074 0.000 1.043 72 S CB 0.825 64.058 63.200 0.053 0.000 0.887 72 S HN 0.566 nan 8.310 nan 0.000 0.516 73 R N 1.598 122.075 120.500 -0.037 0.000 2.073 73 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 73 R C 1.840 177.984 176.300 -0.261 0.000 1.120 73 R CA 2.008 57.925 56.100 -0.305 0.000 0.967 73 R CB -0.718 29.558 30.300 -0.041 0.000 0.862 73 R HN 0.848 nan 8.270 nan 0.000 0.436 74 T N -2.442 112.046 114.554 -0.110 0.000 3.000 74 T HA 0.153 4.502 4.350 -0.000 0.000 0.248 74 T C 0.993 175.660 174.700 -0.056 0.000 1.034 74 T CA -0.436 61.618 62.100 -0.075 0.000 1.060 74 T CB -0.037 68.818 68.868 -0.023 0.000 0.983 74 T HN 0.106 nan 8.240 nan 0.000 0.482 75 R N 0.820 121.301 120.500 -0.033 0.000 2.537 75 R HA 0.246 4.586 4.340 -0.000 0.000 0.280 75 R C -0.179 176.136 176.300 0.025 0.000 1.058 75 R CA -0.523 55.577 56.100 -0.000 0.000 1.057 75 R CB 0.190 30.491 30.300 0.002 0.000 0.973 75 R HN 0.552 nan 8.270 nan 0.000 0.438 76 Y N 2.753 122.985 120.300 -0.114 0.000 2.314 76 Y HA 0.474 5.024 4.550 -0.000 0.000 0.359 76 Y C -0.443 175.393 175.900 -0.107 0.000 1.360 76 Y CA -0.337 57.681 58.100 -0.136 0.000 1.697 76 Y CB 1.058 39.447 38.460 -0.119 0.000 1.630 76 Y HN 0.754 nan 8.280 nan 0.000 0.583 77 A N 1.837 124.196 122.820 -0.768 0.000 2.586 77 A HA 0.368 4.688 4.320 -0.000 0.000 0.298 77 A C -0.370 177.016 177.584 -0.330 0.000 1.013 77 A CA -0.072 51.551 52.037 -0.690 0.000 0.707 77 A CB 0.552 19.102 19.000 -0.750 0.000 1.276 77 A HN 0.925 nan 8.150 nan 0.000 0.414 78 N N -1.186 117.388 118.700 -0.211 0.000 2.849 78 N HA -0.194 4.546 4.740 -0.000 0.000 0.200 78 N C 0.722 176.172 175.510 -0.101 0.000 1.129 78 N CA 2.478 55.454 53.050 -0.124 0.000 1.320 78 N CB -1.381 37.031 38.487 -0.124 0.000 0.945 78 N HN 0.670 nan 8.380 nan 0.000 0.554 79 I N 0.629 121.099 120.570 -0.167 0.000 3.194 79 I HA 0.043 4.213 4.170 -0.000 0.000 0.271 79 I C 0.802 176.866 176.117 -0.088 0.000 1.150 79 I CA 0.092 61.276 61.300 -0.195 0.000 1.440 79 I CB 0.069 37.799 38.000 -0.450 0.000 1.276 79 I HN 0.201 nan 8.210 nan 0.000 0.457 80 E N 2.190 122.334 120.200 -0.092 0.000 2.319 80 E HA 0.357 4.707 4.350 -0.000 0.000 0.268 80 E C -0.806 175.808 176.600 0.023 0.000 1.050 80 E CA -0.629 55.766 56.400 -0.009 0.000 0.878 80 E CB 1.126 30.823 29.700 -0.004 0.000 1.066 80 E HN -0.142 nan 8.360 nan 0.000 0.406 81 K N 1.974 122.408 120.400 0.056 0.000 2.345 81 K HA 0.372 4.692 4.320 -0.000 0.000 0.255 81 K C -1.093 175.539 176.600 0.053 0.000 0.934 81 K CA -0.773 55.550 56.287 0.061 0.000 0.801 81 K CB 1.350 33.895 32.500 0.073 0.000 1.137 81 K HN 0.475 nan 8.250 nan 0.000 0.424 82 I N 2.465 123.063 120.570 0.046 0.000 2.304 82 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 82 I C -0.115 176.013 176.117 0.018 0.000 1.018 82 I CA -0.334 60.975 61.300 0.015 0.000 1.260 82 I CB 0.670 38.666 38.000 -0.007 0.000 1.390 82 I HN 0.391 nan 8.210 nan 0.000 0.475 83 S N 6.814 122.526 115.700 0.020 0.000 2.532 83 S HA 0.680 5.150 4.470 -0.000 0.000 0.301 83 S C -0.016 174.589 174.600 0.009 0.000 1.083 83 S CA -0.767 57.442 58.200 0.016 0.000 1.025 83 S CB 2.196 65.411 63.200 0.026 0.000 1.056 83 S HN 0.378 nan 8.310 nan 0.000 0.494 84 M N 2.219 121.816 119.600 -0.004 0.000 2.444 84 M HA 0.476 4.956 4.480 -0.000 0.000 0.319 84 M C -0.590 175.698 176.300 -0.021 0.000 1.183 84 M CA -0.509 54.786 55.300 -0.009 0.000 1.032 84 M CB 0.379 32.970 32.600 -0.014 0.000 1.569 84 M HN 0.484 nan 8.290 nan 0.000 0.468 85 L N 1.112 122.322 121.223 -0.022 0.000 2.292 85 L HA 0.266 4.606 4.340 -0.000 0.000 0.284 85 L C 1.275 178.113 176.870 -0.055 0.000 1.065 85 L CA -0.141 54.677 54.840 -0.038 0.000 0.806 85 L CB 1.036 43.079 42.059 -0.025 0.000 1.175 85 L HN 0.819 nan 8.230 nan 0.000 0.431 86 E N 2.268 122.420 120.200 -0.080 0.000 2.127 86 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 86 E C 0.025 176.573 176.600 -0.087 0.000 0.964 86 E CA 0.619 56.973 56.400 -0.077 0.000 0.832 86 E CB 0.670 30.316 29.700 -0.091 0.000 0.790 86 E HN 0.428 nan 8.360 nan 0.000 0.465 87 K N -0.007 120.326 120.400 -0.111 0.000 2.557 87 K HA 0.394 4.713 4.320 -0.000 0.000 0.261 87 K C -1.897 174.576 176.600 -0.212 0.000 0.932 87 K CA -0.368 55.797 56.287 -0.204 0.000 0.829 87 K CB 1.338 33.672 32.500 -0.278 0.000 1.358 87 K HN 0.022 nan 8.250 nan 0.000 0.430 88 I N 3.986 124.380 120.570 -0.294 0.000 2.412 88 I HA 0.405 4.575 4.170 -0.000 0.000 0.296 88 I C -0.924 174.995 176.117 -0.330 0.000 0.987 88 I CA -0.875 60.337 61.300 -0.146 0.000 1.180 88 I CB 1.104 39.062 38.000 -0.071 0.000 1.340 88 I HN 0.525 nan 8.210 nan 0.000 0.455 89 Y N 6.291 126.664 120.300 0.121 0.000 2.332 89 Y HA 0.449 4.999 4.550 -0.000 0.000 0.326 89 Y C -0.212 175.886 175.900 0.330 0.000 0.978 89 Y CA -0.866 57.339 58.100 0.176 0.000 1.205 89 Y CB 1.058 39.590 38.460 0.120 0.000 1.131 89 Y HN 0.211 nan 8.280 nan 0.000 0.462 90 I N 3.147 123.921 120.570 0.339 0.000 2.440 90 I HA 0.108 4.278 4.170 -0.000 0.000 0.294 90 I C 0.663 176.892 176.117 0.186 0.000 0.995 90 I CA -0.687 60.742 61.300 0.215 0.000 1.306 90 I CB 0.769 38.855 38.000 0.143 0.000 1.407 90 I HN 0.650 nan 8.210 nan 0.000 0.501 91 H N 8.601 127.490 119.070 -0.302 0.000 3.034 91 H HA 0.037 4.593 4.556 -0.000 0.000 0.324 91 H C -1.517 173.709 175.328 -0.170 0.000 1.015 91 H CA -0.870 54.733 56.048 -0.741 0.000 1.429 91 H CB 1.232 30.421 29.762 -0.955 0.000 1.429 91 H HN 0.328 nan 8.280 nan 0.000 0.585 92 P HA -0.138 nan 4.420 nan 0.000 0.219 92 P C 0.458 177.880 177.300 0.204 0.000 1.146 92 P CA 1.320 64.484 63.100 0.107 0.000 0.808 92 P CB 0.261 31.999 31.700 0.062 0.000 0.779 93 R N -1.513 119.222 120.500 0.391 0.000 2.552 93 R HA 0.126 4.466 4.340 -0.000 0.000 0.314 93 R C 0.185 176.531 176.300 0.077 0.000 1.041 93 R CA -0.724 55.482 56.100 0.177 0.000 1.076 93 R CB -0.419 29.951 30.300 0.116 0.000 1.290 93 R HN 0.129 nan 8.270 nan 0.000 0.563 94 Y N 2.081 122.396 120.300 0.025 0.000 2.677 94 Y HA -0.026 4.524 4.550 -0.000 0.000 0.335 94 Y C 0.011 175.916 175.900 0.009 0.000 1.162 94 Y CA -0.718 57.380 58.100 -0.003 0.000 1.483 94 Y CB 0.065 38.578 38.460 0.089 0.000 1.209 94 Y HN -0.073 nan 8.280 nan 0.000 0.528 95 N N 8.624 127.146 118.700 -0.297 0.000 2.868 95 N HA 0.012 4.752 4.740 -0.000 0.000 0.252 95 N C -0.208 174.936 175.510 -0.610 0.000 1.130 95 N CA -0.527 52.246 53.050 -0.461 0.000 1.026 95 N CB -0.266 38.049 38.487 -0.286 0.000 1.335 95 N HN 0.821 nan 8.380 nan 0.000 0.516 96 W N 3.518 124.300 121.300 -0.863 0.000 2.979 96 W HA 0.188 4.848 4.660 -0.000 0.000 0.425 96 W C 0.853 177.168 176.519 -0.339 0.000 0.884 96 W CA -0.638 56.301 57.345 -0.676 0.000 2.044 96 W CB -0.706 28.347 29.460 -0.678 0.000 0.872 96 W HN 0.484 nan 8.180 nan 0.000 0.759 97 E N 3.216 123.214 120.200 -0.336 0.000 2.517 97 E HA -0.381 3.969 4.350 -0.000 0.000 0.251 97 E C 1.150 177.571 176.600 -0.298 0.000 0.990 97 E CA 3.202 59.437 56.400 -0.275 0.000 1.133 97 E CB -0.484 29.061 29.700 -0.259 0.000 1.088 97 E HN 0.451 nan 8.360 nan 0.000 0.516 98 N N -0.272 118.234 118.700 -0.323 0.000 2.238 98 N HA 0.041 4.781 4.740 -0.000 0.000 0.235 98 N C 0.191 175.438 175.510 -0.437 0.000 1.209 98 N CA 0.117 52.900 53.050 -0.444 0.000 0.879 98 N CB 0.653 38.901 38.487 -0.398 0.000 1.136 98 N HN 0.315 nan 8.380 nan 0.000 0.517 99 L N 0.212 121.279 121.223 -0.260 0.000 4.291 99 L HA -0.206 4.134 4.340 -0.000 0.000 0.413 99 L C -0.481 176.428 176.870 0.066 0.000 1.162 99 L CA 0.302 55.119 54.840 -0.039 0.000 0.961 99 L CB -2.272 39.744 42.059 -0.071 0.000 2.095 99 L HN 0.361 nan 8.230 nan 0.000 0.838 100 D N 1.296 121.675 120.400 -0.035 0.000 2.488 100 D HA 0.199 4.839 4.640 -0.000 0.000 0.238 100 D C 0.869 177.192 176.300 0.038 0.000 1.138 100 D CA 0.535 54.535 54.000 0.001 0.000 0.873 100 D CB 0.329 41.089 40.800 -0.068 0.000 1.183 100 D HN 0.275 nan 8.370 nan 0.000 0.458 101 R N 1.684 122.186 120.500 0.003 0.000 3.261 101 R HA -0.205 4.135 4.340 -0.000 0.000 0.257 101 R C -0.799 175.516 176.300 0.025 0.000 1.014 101 R CA 0.421 56.450 56.100 -0.118 0.000 0.681 101 R CB -1.627 28.399 30.300 -0.456 0.000 1.155 101 R HN 0.422 nan 8.270 nan 0.000 0.424 102 D N 1.501 121.975 120.400 0.123 0.000 2.508 102 D HA 0.361 5.001 4.640 -0.000 0.000 0.224 102 D C -0.204 176.094 176.300 -0.003 0.000 1.171 102 D CA 0.094 54.157 54.000 0.105 0.000 1.006 102 D CB 0.182 41.145 40.800 0.273 0.000 1.073 102 D HN 0.402 nan 8.370 nan 0.000 0.513 103 I N 1.156 121.656 120.570 -0.118 0.000 2.775 103 I HA 0.656 4.826 4.170 -0.000 0.000 0.295 103 I C -1.871 174.226 176.117 -0.034 0.000 1.287 103 I CA -0.572 60.713 61.300 -0.026 0.000 1.029 103 I CB 1.733 39.759 38.000 0.043 0.000 1.282 103 I HN 0.297 nan 8.210 nan 0.000 0.426 104 A N 7.028 129.939 122.820 0.152 0.000 2.594 104 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 104 A C -2.154 175.675 177.584 0.408 0.000 1.071 104 A CA -0.521 51.691 52.037 0.292 0.000 0.685 104 A CB 1.817 20.887 19.000 0.115 0.000 1.285 104 A HN 0.627 nan 8.150 nan 0.000 0.405 105 L N 1.050 122.582 121.223 0.515 0.000 2.342 105 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 105 L C -0.539 176.620 176.870 0.482 0.000 1.008 105 L CA -0.376 54.739 54.840 0.458 0.000 0.818 105 L CB 2.099 44.359 42.059 0.336 0.000 1.296 105 L HN 0.770 nan 8.230 nan 0.000 0.427 106 M N 3.314 123.161 119.600 0.412 0.000 2.204 106 M HA 0.374 4.854 4.480 -0.000 0.000 0.293 106 M C -0.856 175.482 176.300 0.062 0.000 0.994 106 M CA -0.469 54.973 55.300 0.237 0.000 0.925 106 M CB 2.327 35.012 32.600 0.141 0.000 1.577 106 M HN 0.345 nan 8.290 nan 0.000 0.439 107 K N 4.246 124.524 120.400 -0.202 0.000 2.211 107 K HA 0.600 4.920 4.320 -0.000 0.000 0.275 107 K C -1.121 175.270 176.600 -0.348 0.000 1.024 107 K CA -0.454 55.396 56.287 -0.728 0.000 0.887 107 K CB 0.941 32.848 32.500 -0.988 0.000 1.084 107 K HN 0.712 nan 8.250 nan 0.000 0.463 108 L N 4.374 125.413 121.223 -0.307 0.000 2.418 108 L HA 0.180 4.520 4.340 -0.000 0.000 0.265 108 L C 1.474 178.258 176.870 -0.144 0.000 1.143 108 L CA -0.356 54.393 54.840 -0.153 0.000 0.809 108 L CB 0.699 42.704 42.059 -0.090 0.000 1.124 108 L HN 0.715 nan 8.230 nan 0.000 0.456 109 K N 0.698 121.047 120.400 -0.086 0.000 2.097 109 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 109 K C -0.044 176.521 176.600 -0.059 0.000 1.050 109 K CA 1.313 57.561 56.287 -0.066 0.000 0.938 109 K CB 0.121 32.596 32.500 -0.042 0.000 0.718 109 K HN 0.476 nan 8.250 nan 0.000 0.442 110 K N 0.503 120.870 120.400 -0.054 0.000 2.469 110 K HA 0.293 4.613 4.320 -0.000 0.000 0.254 110 K C -2.791 173.780 176.600 -0.048 0.000 0.939 110 K CA -2.132 54.128 56.287 -0.045 0.000 0.812 110 K CB 2.153 34.636 32.500 -0.029 0.000 1.301 110 K HN -0.164 nan 8.250 nan 0.000 0.433 111 P HA 0.007 nan 4.420 nan 0.000 0.271 111 P C -0.443 176.827 177.300 -0.049 0.000 1.216 111 P CA -0.355 62.712 63.100 -0.056 0.000 0.776 111 P CB 0.941 32.596 31.700 -0.075 0.000 0.881 112 V N 2.612 122.512 119.914 -0.023 0.000 2.644 112 V HA 0.506 4.625 4.120 -0.000 0.000 0.295 112 V C 0.061 176.112 176.094 -0.071 0.000 1.053 112 V CA -0.614 61.694 62.300 0.013 0.000 0.987 112 V CB 1.052 32.942 31.823 0.111 0.000 1.006 112 V HN 0.762 nan 8.190 nan 0.000 0.472 113 A N 6.314 129.115 122.820 -0.032 0.000 2.320 113 A HA 0.667 4.987 4.320 -0.000 0.000 0.287 113 A C -0.410 177.232 177.584 0.096 0.000 1.181 113 A CA -0.405 51.584 52.037 -0.081 0.000 0.831 113 A CB -0.016 18.970 19.000 -0.024 0.000 1.102 113 A HN 0.656 nan 8.150 nan 0.000 0.513 114 F N 1.642 121.634 119.950 0.071 0.000 2.485 114 F HA 0.492 5.019 4.527 -0.000 0.000 0.327 114 F C 1.387 177.240 175.800 0.087 0.000 1.203 114 F CA 0.164 58.223 58.000 0.098 0.000 1.295 114 F CB 0.597 39.675 39.000 0.131 0.000 1.191 114 F HN 0.801 nan 8.300 nan 0.000 0.588 115 S N -1.047 114.829 115.700 0.292 0.000 2.755 115 S HA 0.284 4.754 4.470 -0.000 0.000 0.286 115 S C -0.058 174.511 174.600 -0.052 0.000 1.207 115 S CA -0.726 57.544 58.200 0.117 0.000 0.892 115 S CB 0.997 64.288 63.200 0.152 0.000 1.240 115 S HN 0.333 nan 8.310 nan 0.000 0.525 116 D N 0.121 120.330 120.400 -0.320 0.000 2.310 116 D HA 0.080 4.720 4.640 -0.000 0.000 0.212 116 D C 0.710 176.582 176.300 -0.712 0.000 0.965 116 D CA 1.409 55.042 54.000 -0.611 0.000 0.879 116 D CB -0.283 39.962 40.800 -0.925 0.000 0.921 116 D HN 0.605 nan 8.370 nan 0.000 0.510 117 Y N -0.724 119.562 120.300 -0.023 0.000 2.445 117 Y HA 0.376 4.926 4.550 -0.000 0.000 0.247 117 Y C 0.716 176.601 175.900 -0.025 0.000 1.129 117 Y CA -0.299 57.774 58.100 -0.046 0.000 1.251 117 Y CB 0.842 39.289 38.460 -0.023 0.000 1.176 117 Y HN -0.211 nan 8.280 nan 0.000 0.522 118 I N 0.844 121.492 120.570 0.130 0.000 2.448 118 I HA 0.345 4.515 4.170 -0.000 0.000 0.281 118 I C -1.291 174.893 176.117 0.111 0.000 1.027 118 I CA -0.485 60.906 61.300 0.151 0.000 1.111 118 I CB 1.349 39.496 38.000 0.246 0.000 1.236 118 I HN 0.068 nan 8.210 nan 0.000 0.452 119 H N 7.253 126.237 119.070 -0.144 0.000 3.086 119 H HA 0.411 4.967 4.556 -0.000 0.000 0.353 119 H C -2.894 172.362 175.328 -0.119 0.000 1.134 119 H CA -1.126 54.716 56.048 -0.344 0.000 1.248 119 H CB 3.090 32.739 29.762 -0.189 0.000 1.878 119 H HN 0.207 nan 8.280 nan 0.000 0.527 120 P HA 0.071 nan 4.420 nan 0.000 0.271 120 P C -0.503 176.790 177.300 -0.011 0.000 1.218 120 P CA -0.192 62.782 63.100 -0.210 0.000 0.780 120 P CB 1.718 33.215 31.700 -0.338 0.000 0.901 121 V N 3.297 123.151 119.914 -0.100 0.000 2.863 121 V HA 0.245 4.365 4.120 -0.000 0.000 0.307 121 V C -0.054 175.835 176.094 -0.343 0.000 1.061 121 V CA -0.443 61.514 62.300 -0.573 0.000 1.024 121 V CB 1.282 32.448 31.823 -1.096 0.000 1.049 121 V HN 0.699 nan 8.190 nan 0.000 0.471 122 C N 5.536 124.585 119.300 -0.419 0.000 2.459 122 C HA 0.508 4.968 4.460 -0.000 0.000 0.374 122 C C -0.017 174.914 174.990 -0.098 0.000 1.241 122 C CA -0.831 58.003 59.018 -0.306 0.000 2.352 122 C CB 0.467 27.803 27.740 -0.674 0.000 2.490 122 C HN 0.659 nan 8.230 nan 0.000 0.583 123 L N 5.045 126.304 121.223 0.060 0.000 2.357 123 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 123 L C -1.646 175.431 176.870 0.345 0.000 1.080 123 L CA -1.832 53.113 54.840 0.175 0.000 0.803 123 L CB 0.529 42.666 42.059 0.130 0.000 1.174 123 L HN 0.501 nan 8.230 nan 0.000 0.443 124 P HA 0.193 nan 4.420 nan 0.000 0.274 124 P C -1.428 175.989 177.300 0.195 0.000 1.231 124 P CA -0.414 62.805 63.100 0.198 0.000 0.790 124 P CB 1.016 32.771 31.700 0.092 0.000 0.951 125 D N 0.065 120.450 120.400 -0.024 0.000 2.442 125 D HA 0.289 4.929 4.640 -0.000 0.000 0.254 125 D C 1.389 177.485 176.300 -0.339 0.000 1.069 125 D CA -0.968 53.047 54.000 0.025 0.000 1.017 125 D CB 0.877 41.688 40.800 0.019 0.000 1.172 125 D HN 0.206 nan 8.370 nan 0.000 0.561 126 R N -0.422 119.927 120.500 -0.252 0.000 2.094 126 R HA -0.262 4.078 4.340 -0.000 0.000 0.239 126 R C 1.711 177.737 176.300 -0.457 0.000 1.137 126 R CA 1.995 57.772 56.100 -0.539 0.000 0.943 126 R CB -0.185 30.084 30.300 -0.051 0.000 0.850 126 R HN 0.625 nan 8.270 nan 0.000 0.433 127 E N 0.277 120.318 120.200 -0.266 0.000 2.085 127 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 127 E C -0.219 176.209 176.600 -0.286 0.000 0.994 127 E CA 1.538 57.804 56.400 -0.222 0.000 0.801 127 E CB -0.248 29.363 29.700 -0.149 0.000 0.743 127 E HN 0.220 nan 8.360 nan 0.000 0.453 128 T N 1.771 116.106 114.554 -0.366 0.000 2.793 128 T HA 0.198 4.548 4.350 -0.000 0.000 0.289 128 T C 0.859 175.318 174.700 -0.402 0.000 0.956 128 T CA 0.793 62.626 62.100 -0.445 0.000 1.177 128 T CB 0.234 68.665 68.868 -0.728 0.000 0.897 128 T HN 0.362 nan 8.240 nan 0.000 0.533 129 L N 1.206 122.370 121.223 -0.099 0.000 2.462 129 L HA -0.155 4.185 4.340 -0.000 0.000 0.463 129 L C 0.748 177.563 176.870 -0.091 0.000 0.716 129 L CA 0.503 55.349 54.840 0.009 0.000 2.997 129 L CB -1.015 41.014 42.059 -0.049 0.000 0.811 129 L HN 0.528 nan 8.230 nan 0.000 0.710 130 L N 3.198 124.282 121.223 -0.232 0.000 2.376 130 L HA 0.117 4.457 4.340 -0.000 0.000 0.250 130 L C 0.323 176.980 176.870 -0.355 0.000 1.335 130 L CA 0.496 55.136 54.840 -0.334 0.000 1.214 130 L CB -0.175 41.663 42.059 -0.368 0.000 1.395 130 L HN 0.190 nan 8.230 nan 0.000 0.424 131 Q N 1.321 120.847 119.800 -0.457 0.000 2.375 131 Q HA 0.519 4.859 4.340 -0.000 0.000 0.271 131 Q C -0.230 175.514 176.000 -0.428 0.000 1.074 131 Q CA -0.694 54.769 55.803 -0.568 0.000 0.808 131 Q CB 2.654 30.737 28.738 -1.091 0.000 1.327 131 Q HN 0.422 nan 8.270 nan 0.000 0.441 132 A N 0.527 123.175 122.820 -0.287 0.000 2.540 132 A HA 0.411 4.731 4.320 -0.000 0.000 0.239 132 A C 1.236 178.755 177.584 -0.107 0.000 1.061 132 A CA 1.300 53.234 52.037 -0.172 0.000 0.758 132 A CB -0.462 18.458 19.000 -0.134 0.000 0.991 132 A HN 1.080 nan 8.150 nan 0.000 0.502 133 G N 0.364 109.154 108.800 -0.016 0.000 2.299 133 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.237 133 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.237 133 G C 0.130 175.164 174.900 0.223 0.000 1.027 133 G CA 0.410 45.564 45.100 0.090 0.000 0.619 133 G HN 0.791 nan 8.290 nan 0.000 0.513 134 Y N 1.966 122.235 120.300 -0.051 0.000 2.346 134 Y HA 0.578 5.128 4.550 -0.000 0.000 0.330 134 Y C 1.134 177.020 175.900 -0.024 0.000 1.178 134 Y CA -0.715 57.358 58.100 -0.046 0.000 1.331 134 Y CB 0.713 39.132 38.460 -0.069 0.000 1.253 134 Y HN 0.138 nan 8.280 nan 0.000 0.529 135 K N 1.443 121.901 120.400 0.095 0.000 2.123 135 K HA 0.686 5.006 4.320 -0.000 0.000 0.259 135 K C 0.204 176.798 176.600 -0.010 0.000 0.960 135 K CA -0.626 55.685 56.287 0.040 0.000 0.872 135 K CB 1.535 34.035 32.500 0.000 0.000 1.079 135 K HN 0.854 nan 8.250 nan 0.000 0.440 136 G N 0.886 109.593 108.800 -0.155 0.000 2.714 136 G HA2 0.529 4.489 3.960 -0.000 0.000 0.292 136 G HA3 0.529 4.489 3.960 -0.000 0.000 0.292 136 G C -1.436 173.076 174.900 -0.646 0.000 1.308 136 G CA -0.664 44.072 45.100 -0.607 0.000 0.964 136 G HN 0.516 nan 8.290 nan 0.000 0.484 137 R N -0.319 119.819 120.500 -0.603 0.000 2.534 137 R HA 0.639 4.979 4.340 -0.000 0.000 0.301 137 R C -1.553 174.549 176.300 -0.331 0.000 0.961 137 R CA -0.433 55.480 56.100 -0.313 0.000 0.871 137 R CB 2.047 32.306 30.300 -0.068 0.000 1.170 137 R HN 0.322 nan 8.270 nan 0.000 0.446 138 V N 3.120 122.930 119.914 -0.174 0.000 2.628 138 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 138 V C -0.259 175.823 176.094 -0.021 0.000 1.045 138 V CA -0.626 61.661 62.300 -0.022 0.000 0.905 138 V CB 1.997 33.899 31.823 0.131 0.000 0.997 138 V HN 1.009 nan 8.190 nan 0.000 0.436 139 T N 0.364 114.907 114.554 -0.019 0.000 2.906 139 T HA 0.957 5.307 4.350 -0.000 0.000 0.295 139 T C -0.214 174.391 174.700 -0.157 0.000 1.061 139 T CA -0.363 61.661 62.100 -0.126 0.000 1.000 139 T CB 2.124 70.879 68.868 -0.189 0.000 1.103 139 T HN 1.437 nan 8.240 nan 0.000 0.486 140 G N -0.197 108.425 108.800 -0.298 0.000 2.338 140 G HA2 0.412 4.372 3.960 -0.000 0.000 0.295 140 G HA3 0.412 4.372 3.960 -0.000 0.000 0.295 140 G C -1.249 173.481 174.900 -0.282 0.000 1.461 140 G CA -0.866 44.074 45.100 -0.268 0.000 0.817 140 G HN 0.678 nan 8.290 nan 0.000 0.556 141 W N 1.084 122.399 121.300 0.026 0.000 2.966 141 W HA 0.381 5.041 4.660 -0.000 0.000 0.406 141 W C 1.067 177.600 176.519 0.023 0.000 1.027 141 W CA -0.190 57.161 57.345 0.011 0.000 1.930 141 W CB 0.901 30.369 29.460 0.013 0.000 1.144 141 W HN 0.820 nan 8.180 nan 0.000 0.626 142 G N 1.462 110.384 108.800 0.204 0.000 2.611 142 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.273 142 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.273 142 G C 0.298 175.257 174.900 0.097 0.000 1.305 142 G CA -0.481 44.705 45.100 0.144 0.000 1.010 142 G HN -0.096 nan 8.290 nan 0.000 0.509 143 N N -0.457 118.285 118.700 0.071 0.000 2.356 143 N HA -0.021 4.719 4.740 -0.000 0.000 0.252 143 N C 1.357 176.882 175.510 0.025 0.000 1.241 143 N CA -0.035 53.037 53.050 0.037 0.000 0.861 143 N CB 1.160 39.659 38.487 0.020 0.000 1.075 143 N HN 0.331 nan 8.380 nan 0.000 0.461 144 L N 0.847 122.073 121.223 0.005 0.000 2.492 144 L HA 0.019 4.359 4.340 -0.000 0.000 0.223 144 L C 0.323 177.180 176.870 -0.021 0.000 1.132 144 L CA 1.017 55.855 54.840 -0.003 0.000 0.850 144 L CB -0.092 41.960 42.059 -0.011 0.000 0.966 144 L HN 0.449 nan 8.230 nan 0.000 0.454 145 K N -0.746 119.627 120.400 -0.046 0.000 2.555 145 K HA 0.261 4.581 4.320 -0.000 0.000 0.279 145 K C -0.994 175.558 176.600 -0.080 0.000 0.986 145 K CA -0.834 55.408 56.287 -0.076 0.000 0.880 145 K CB 1.736 34.136 32.500 -0.166 0.000 1.474 145 K HN -0.187 nan 8.250 nan 0.000 0.433 146 E N 1.385 121.551 120.200 -0.056 0.000 2.376 146 E HA 0.039 4.389 4.350 -0.000 0.000 0.266 146 E C -0.837 175.703 176.600 -0.099 0.000 1.009 146 E CA 0.015 56.415 56.400 0.000 0.000 0.902 146 E CB 0.651 30.425 29.700 0.123 0.000 0.972 146 E HN 0.375 nan 8.360 nan 0.000 0.439 147 T N 5.133 119.680 114.554 -0.012 0.000 2.851 147 T HA 0.110 4.460 4.350 -0.000 0.000 0.298 147 T C -0.520 174.286 174.700 0.178 0.000 0.977 147 T CA -0.344 61.747 62.100 -0.016 0.000 1.126 147 T CB 0.178 69.063 68.868 0.029 0.000 0.916 147 T HN 0.363 nan 8.240 nan 0.000 0.529 151 Q N 2.260 122.064 119.800 0.007 0.000 2.256 151 Q HA 0.461 4.801 4.340 -0.000 0.000 0.257 151 Q C -2.138 173.889 176.000 0.045 0.000 0.936 151 Q CA -1.477 54.348 55.803 0.038 0.000 0.903 151 Q CB 2.999 31.761 28.738 0.040 0.000 1.263 151 Q HN 0.515 nan 8.270 nan 0.000 0.440 152 P HA 0.073 nan 4.420 nan 0.000 0.276 152 P C 0.349 177.698 177.300 0.083 0.000 1.244 152 P CA -0.130 63.010 63.100 0.067 0.000 0.801 152 P CB 1.024 32.766 31.700 0.070 0.000 1.006 153 S N 0.542 116.276 115.700 0.057 0.000 2.446 153 S HA 0.082 4.552 4.470 -0.000 0.000 0.225 153 S C 1.000 175.638 174.600 0.064 0.000 1.016 153 S CA 0.689 58.920 58.200 0.052 0.000 0.943 153 S CB -0.807 62.415 63.200 0.037 0.000 0.786 153 S HN 0.516 nan 8.310 nan 0.000 0.508 154 V N -1.992 117.947 119.914 0.042 0.000 3.160 154 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 154 V C -0.384 175.659 176.094 -0.084 0.000 1.181 154 V CA -1.634 60.631 62.300 -0.059 0.000 1.047 154 V CB 1.141 32.768 31.823 -0.326 0.000 1.068 154 V HN 0.249 nan 8.190 nan 0.000 0.441 155 L N 2.644 123.696 121.223 -0.286 0.000 2.578 155 L HA 0.245 4.585 4.340 -0.000 0.000 0.279 155 L C 0.261 176.903 176.870 -0.379 0.000 1.227 155 L CA 1.210 55.659 54.840 -0.652 0.000 0.900 155 L CB -0.123 41.496 42.059 -0.734 0.000 1.144 155 L HN 0.836 nan 8.230 nan 0.000 0.496 156 Q N 3.802 123.403 119.800 -0.331 0.000 2.226 156 Q HA 0.595 4.935 4.340 -0.000 0.000 0.256 156 Q C -0.998 174.902 176.000 -0.167 0.000 0.962 156 Q CA -0.516 55.183 55.803 -0.174 0.000 0.887 156 Q CB 2.310 30.989 28.738 -0.098 0.000 1.282 156 Q HN 0.576 nan 8.270 nan 0.000 0.449 157 V N 1.067 120.922 119.914 -0.099 0.000 2.925 157 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 157 V C -1.546 174.529 176.094 -0.032 0.000 1.104 157 V CA -0.671 61.580 62.300 -0.082 0.000 0.954 157 V CB 2.386 34.154 31.823 -0.091 0.000 1.022 157 V HN 0.526 nan 8.190 nan 0.000 0.427 158 V N 5.682 125.584 119.914 -0.019 0.000 2.891 158 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 158 V C -1.273 174.823 176.094 0.003 0.000 1.171 158 V CA -0.687 61.625 62.300 0.020 0.000 0.943 158 V CB 2.645 34.502 31.823 0.055 0.000 1.037 158 V HN 0.996 nan 8.190 nan 0.000 0.427 159 N N 5.637 124.358 118.700 0.034 0.000 2.421 159 N HA 0.764 5.504 4.740 -0.000 0.000 0.285 159 N C -1.178 174.344 175.510 0.020 0.000 1.027 159 N CA -0.169 52.882 53.050 0.003 0.000 0.918 159 N CB 1.874 40.387 38.487 0.043 0.000 1.152 159 N HN 0.593 nan 8.380 nan 0.000 0.485 160 L N 2.329 123.511 121.223 -0.069 0.000 2.445 160 L HA 0.543 4.883 4.340 -0.000 0.000 0.262 160 L C -2.489 174.323 176.870 -0.097 0.000 0.974 160 L CA -1.797 52.963 54.840 -0.132 0.000 0.822 160 L CB 3.365 45.425 42.059 0.003 0.000 1.339 160 L HN 0.286 nan 8.230 nan 0.000 0.409 161 P HA 0.305 nan 4.420 nan 0.000 0.288 161 P C -0.549 176.741 177.300 -0.017 0.000 1.267 161 P CA -0.353 62.692 63.100 -0.092 0.000 0.815 161 P CB 1.376 32.978 31.700 -0.162 0.000 0.989 162 I N 2.101 122.688 120.570 0.028 0.000 2.692 162 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 162 I C 0.615 176.669 176.117 -0.104 0.000 1.159 162 I CA -0.039 61.230 61.300 -0.053 0.000 1.423 162 I CB 0.569 38.480 38.000 -0.148 0.000 1.380 162 I HN 0.066 nan 8.210 nan 0.000 0.580 163 V N 5.415 125.236 119.914 -0.156 0.000 2.547 163 V HA 0.192 4.311 4.120 -0.000 0.000 0.299 163 V C -0.196 175.778 176.094 -0.200 0.000 1.040 163 V CA -0.905 61.255 62.300 -0.233 0.000 0.913 163 V CB 1.755 33.294 31.823 -0.474 0.000 0.992 163 V HN 0.661 nan 8.190 nan 0.000 0.449 164 E N 2.307 122.404 120.200 -0.170 0.000 2.452 164 E HA 0.063 4.413 4.350 -0.000 0.000 0.261 164 E C 1.047 177.583 176.600 -0.106 0.000 0.987 164 E CA 0.079 56.408 56.400 -0.119 0.000 0.926 164 E CB 0.372 30.017 29.700 -0.090 0.000 0.934 164 E HN 0.504 nan 8.360 nan 0.000 0.452 165 R N 3.803 124.270 120.500 -0.054 0.000 2.103 165 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 165 R C -0.825 175.479 176.300 0.006 0.000 1.142 165 R CA 1.642 57.739 56.100 -0.005 0.000 0.960 165 R CB -0.866 29.450 30.300 0.026 0.000 0.858 165 R HN 0.472 nan 8.270 nan 0.000 0.439 166 P HA -0.130 nan 4.420 nan 0.000 0.216 166 P C 1.181 178.486 177.300 0.008 0.000 1.150 166 P CA 1.095 64.201 63.100 0.010 0.000 0.837 166 P CB 0.078 31.779 31.700 0.001 0.000 0.786 167 V N -0.827 119.062 119.914 -0.042 0.000 2.358 167 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 167 V C 2.504 178.557 176.094 -0.067 0.000 1.047 167 V CA 1.845 64.103 62.300 -0.069 0.000 1.035 167 V CB -1.456 30.259 31.823 -0.180 0.000 0.658 167 V HN 0.207 nan 8.190 nan 0.000 0.452 168 c N -0.181 118.357 118.600 -0.103 0.000 2.432 168 c HA -0.173 4.397 4.570 -0.000 0.000 0.277 168 c C 2.790 177.040 174.090 0.267 0.000 1.249 168 c CA 1.426 57.772 56.329 0.028 0.000 1.725 168 c CB -0.909 41.603 42.510 0.002 0.000 2.028 168 c HN 0.598 nan 8.230 nan 0.000 0.477 169 K N 0.751 121.260 120.400 0.181 0.000 2.032 169 K HA -0.187 4.132 4.320 -0.000 0.000 0.209 169 K C 1.168 177.860 176.600 0.152 0.000 1.048 169 K CA 1.914 58.304 56.287 0.171 0.000 0.927 169 K CB -0.261 32.305 32.500 0.109 0.000 0.712 169 K HN 0.407 nan 8.250 nan 0.000 0.441 170 D N -0.005 120.470 120.400 0.126 0.000 2.363 170 D HA -0.054 4.586 4.640 -0.000 0.000 0.226 170 D C 1.546 177.938 176.300 0.155 0.000 1.020 170 D CA 0.743 54.813 54.000 0.116 0.000 0.892 170 D CB 0.337 41.190 40.800 0.088 0.000 0.900 170 D HN 0.314 nan 8.370 nan 0.000 0.531 171 S N -1.307 114.527 115.700 0.223 0.000 2.558 171 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 171 S C 0.923 175.672 174.600 0.247 0.000 0.975 171 S CA -0.056 58.310 58.200 0.276 0.000 0.912 171 S CB 0.447 63.925 63.200 0.463 0.000 0.776 171 S HN 0.075 nan 8.310 nan 0.000 0.526 172 T N -0.316 114.374 114.554 0.225 0.000 2.868 172 T HA 0.568 4.918 4.350 -0.000 0.000 0.306 172 T C -0.340 174.430 174.700 0.118 0.000 1.224 172 T CA -0.686 61.528 62.100 0.190 0.000 1.012 172 T CB 1.564 70.591 68.868 0.265 0.000 1.221 172 T HN -0.020 nan 8.240 nan 0.000 0.499 173 R N 1.573 122.118 120.500 0.075 0.000 2.276 173 R HA 0.440 4.780 4.340 -0.000 0.000 0.196 173 R C 0.581 176.870 176.300 -0.018 0.000 0.961 173 R CA 0.157 56.273 56.100 0.026 0.000 1.024 173 R CB -0.399 29.908 30.300 0.011 0.000 0.940 173 R HN 0.585 nan 8.270 nan 0.000 0.480 174 I N 1.327 121.874 120.570 -0.037 0.000 2.634 174 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 174 I C 0.750 176.798 176.117 -0.114 0.000 1.124 174 I CA -0.413 60.787 61.300 -0.167 0.000 1.417 174 I CB 0.607 38.355 38.000 -0.421 0.000 1.396 174 I HN -0.005 nan 8.210 nan 0.000 0.571 175 R N 6.964 127.375 120.500 -0.149 0.000 2.296 175 R HA 0.313 4.653 4.340 -0.000 0.000 0.323 175 R C -0.385 175.887 176.300 -0.048 0.000 1.067 175 R CA -0.322 55.730 56.100 -0.080 0.000 0.946 175 R CB 0.285 30.530 30.300 -0.091 0.000 0.991 175 R HN 0.618 nan 8.270 nan 0.000 0.448 176 I N 1.232 121.827 120.570 0.040 0.000 2.664 176 I HA 0.564 4.734 4.170 -0.000 0.000 0.308 176 I C -0.131 176.048 176.117 0.105 0.000 0.984 176 I CA -0.599 60.773 61.300 0.121 0.000 1.213 176 I CB 2.034 40.168 38.000 0.223 0.000 1.379 176 I HN 0.654 nan 8.210 nan 0.000 0.501 177 T N -0.546 114.089 114.554 0.135 0.000 2.831 177 T HA 0.354 4.704 4.350 -0.000 0.000 0.287 177 T C 0.247 175.019 174.700 0.120 0.000 1.070 177 T CA -0.616 61.539 62.100 0.091 0.000 1.010 177 T CB 1.613 70.511 68.868 0.050 0.000 1.264 177 T HN 0.612 nan 8.240 nan 0.000 0.532 178 D N 0.493 120.935 120.400 0.070 0.000 2.378 178 D HA 0.031 4.671 4.640 -0.000 0.000 0.227 178 D C 0.854 177.180 176.300 0.042 0.000 1.012 178 D CA 0.389 54.423 54.000 0.056 0.000 0.905 178 D CB -0.085 40.711 40.800 -0.006 0.000 0.895 178 D HN 0.431 nan 8.370 nan 0.000 0.532 179 N N 0.008 118.752 118.700 0.074 0.000 2.314 179 N HA 0.090 4.830 4.740 -0.000 0.000 0.200 179 N C 0.190 175.842 175.510 0.236 0.000 1.135 179 N CA 0.235 53.344 53.050 0.099 0.000 0.835 179 N CB 0.599 39.104 38.487 0.030 0.000 0.989 179 N HN 0.273 nan 8.380 nan 0.000 0.478 180 M N 0.083 119.857 119.600 0.290 0.000 2.550 180 M HA 0.455 4.935 4.480 -0.000 0.000 0.292 180 M C -1.252 175.274 176.300 0.378 0.000 1.221 180 M CA -1.043 54.444 55.300 0.313 0.000 0.873 180 M CB 2.608 35.432 32.600 0.374 0.000 1.727 180 M HN -0.066 nan 8.290 nan 0.000 0.459 181 F N 0.057 120.093 119.950 0.144 0.000 2.613 181 F HA 0.912 5.439 4.527 -0.000 0.000 0.314 181 F C -0.914 174.761 175.800 -0.208 0.000 1.075 181 F CA -1.391 56.589 58.000 -0.032 0.000 0.945 181 F CB 0.897 39.803 39.000 -0.156 0.000 1.310 181 F HN 0.833 nan 8.300 nan 0.000 0.467 182 c N 1.805 120.274 118.600 -0.219 0.000 2.667 182 c HA 1.031 5.601 4.570 -0.000 0.000 0.323 182 c C -0.560 173.420 174.090 -0.185 0.000 1.214 182 c CA -0.072 55.907 56.329 -0.584 0.000 1.721 182 c CB 0.783 42.508 42.510 -1.308 0.000 2.275 182 c HN 1.595 nan 8.230 nan 0.000 0.491 183 A N 1.379 124.163 122.820 -0.060 0.000 2.547 183 A HA 0.716 5.036 4.320 -0.000 0.000 0.297 183 A C -1.564 176.129 177.584 0.181 0.000 1.056 183 A CA -0.440 51.635 52.037 0.063 0.000 0.688 183 A CB 0.598 19.670 19.000 0.120 0.000 1.282 183 A HN 0.901 nan 8.150 nan 0.000 0.400 184 Y N 1.180 121.601 120.300 0.200 0.000 2.326 184 Y HA 0.273 4.823 4.550 -0.000 0.000 0.333 184 Y C 1.537 177.570 175.900 0.222 0.000 1.240 184 Y CA 0.257 58.463 58.100 0.177 0.000 1.365 184 Y CB 1.121 39.641 38.460 0.099 0.000 1.289 184 Y HN 0.760 nan 8.280 nan 0.000 0.548 185 K N 1.293 121.929 120.400 0.393 0.000 2.418 185 K HA -0.004 4.316 4.320 -0.000 0.000 0.195 185 K C -0.008 176.708 176.600 0.193 0.000 1.035 185 K CA 0.211 56.688 56.287 0.316 0.000 1.003 185 K CB -0.008 32.642 32.500 0.250 0.000 0.793 185 K HN 0.592 nan 8.250 nan 0.000 0.494 186 K N 1.006 121.178 120.400 -0.380 0.000 2.734 186 K HA -0.268 4.052 4.320 -0.000 0.000 0.553 186 K C -0.142 176.206 176.600 -0.420 0.000 2.461 186 K CA 1.160 57.099 56.287 -0.579 0.000 1.892 186 K CB -0.158 31.628 32.500 -1.189 0.000 1.781 186 K HN 0.221 nan 8.250 nan 0.000 0.604 187 R N -0.536 119.875 120.500 -0.149 0.000 3.045 187 R HA 0.777 5.117 4.340 -0.000 0.000 0.245 187 R C -0.277 176.167 176.300 0.240 0.000 1.333 187 R CA -0.703 55.461 56.100 0.106 0.000 1.036 187 R CB 2.082 32.413 30.300 0.051 0.000 1.340 187 R HN 0.880 nan 8.270 nan 0.000 0.488 188 G N 0.669 109.585 108.800 0.195 0.000 2.379 188 G HA2 0.275 4.235 3.960 -0.000 0.000 0.609 188 G HA3 0.275 4.235 3.960 -0.000 0.000 0.609 188 G C -2.039 172.952 174.900 0.152 0.000 1.484 188 G CA -0.606 44.599 45.100 0.175 0.000 0.921 188 G HN 0.576 nan 8.290 nan 0.000 0.658 189 D N -0.779 119.695 120.400 0.123 0.000 2.742 189 D HA 0.723 5.363 4.640 -0.000 0.000 0.262 189 D C 0.299 176.669 176.300 0.116 0.000 1.240 189 D CA 0.689 54.763 54.000 0.122 0.000 0.752 189 D CB 1.476 42.325 40.800 0.081 0.000 1.290 189 D HN 1.238 nan 8.370 nan 0.000 0.420 190 A N 0.142 123.040 122.820 0.130 0.000 2.249 190 A HA 0.782 5.102 4.320 -0.000 0.000 0.281 190 A C -0.013 177.612 177.584 0.068 0.000 1.127 190 A CA -0.106 51.996 52.037 0.108 0.000 0.833 190 A CB 0.762 19.830 19.000 0.113 0.000 1.140 190 A HN 0.713 nan 8.150 nan 0.000 0.502 191 c N -1.695 116.947 118.600 0.070 0.000 3.314 191 c HA 0.567 5.137 4.570 -0.000 0.000 0.344 191 c C -0.905 173.237 174.090 0.085 0.000 1.461 191 c CA -0.569 55.800 56.329 0.068 0.000 1.249 191 c CB 0.656 43.201 42.510 0.057 0.000 1.632 191 c HN 0.992 nan 8.230 nan 0.000 0.452 192 E N 0.493 120.744 120.200 0.086 0.000 2.452 192 E HA 0.407 4.757 4.350 -0.000 0.000 0.261 192 E C 0.972 177.636 176.600 0.106 0.000 0.987 192 E CA 2.075 58.537 56.400 0.103 0.000 0.926 192 E CB 0.157 29.908 29.700 0.085 0.000 0.934 192 E HN 1.335 nan 8.360 nan 0.000 0.452 193 G N 3.249 112.127 108.800 0.130 0.000 2.254 193 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 193 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 193 G C 0.756 175.747 174.900 0.153 0.000 1.003 193 G CA 0.181 45.360 45.100 0.131 0.000 0.622 193 G HN 0.570 nan 8.290 nan 0.000 0.507 194 D N 1.188 121.672 120.400 0.141 0.000 2.348 194 D HA 0.197 4.837 4.640 -0.000 0.000 0.211 194 D C 1.370 177.756 176.300 0.143 0.000 0.998 194 D CA 0.709 54.792 54.000 0.138 0.000 0.873 194 D CB 0.113 40.981 40.800 0.115 0.000 0.925 194 D HN 0.368 nan 8.370 nan 0.000 0.524 195 S N -0.545 115.244 115.700 0.147 0.000 2.561 195 S HA 0.251 4.721 4.470 -0.000 0.000 0.294 195 S C 1.595 176.240 174.600 0.075 0.000 1.294 195 S CA 0.905 59.182 58.200 0.128 0.000 1.055 195 S CB 0.890 64.163 63.200 0.120 0.000 0.819 195 S HN 0.489 nan 8.310 nan 0.000 0.503 196 G N 2.083 110.931 108.800 0.079 0.000 2.284 196 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.247 196 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.247 196 G C 0.438 175.430 174.900 0.154 0.000 1.012 196 G CA -0.013 45.142 45.100 0.093 0.000 0.618 196 G HN 1.170 nan 8.290 nan 0.000 0.521 197 G N 1.492 110.393 108.800 0.168 0.000 2.544 197 G HA2 0.528 4.488 3.960 -0.000 0.000 0.242 197 G HA3 0.528 4.488 3.960 -0.000 0.000 0.242 197 G C -1.769 173.264 174.900 0.223 0.000 1.247 197 G CA 0.035 45.243 45.100 0.180 0.000 0.840 197 G HN 0.411 nan 8.290 nan 0.000 0.578 198 P HA 0.280 nan 4.420 nan 0.000 0.286 198 P C -1.310 176.144 177.300 0.257 0.000 1.261 198 P CA -0.565 62.678 63.100 0.239 0.000 0.821 198 P CB 1.459 33.274 31.700 0.193 0.000 1.013 199 F N 4.904 124.934 119.950 0.133 0.000 2.332 199 F HA 0.390 4.917 4.527 -0.000 0.000 0.368 199 F C -0.563 175.297 175.800 0.100 0.000 1.110 199 F CA -0.668 57.366 58.000 0.056 0.000 1.087 199 F CB 0.663 39.609 39.000 -0.091 0.000 1.235 199 F HN 0.166 nan 8.300 nan 0.000 0.470 200 V N 4.321 124.216 119.914 -0.031 0.000 2.919 200 V HA 0.733 4.852 4.120 -0.000 0.000 0.316 200 V C -0.657 175.519 176.094 0.137 0.000 1.077 200 V CA -0.964 61.417 62.300 0.136 0.000 0.977 200 V CB 2.072 34.014 31.823 0.198 0.000 1.039 200 V HN 0.813 nan 8.190 nan 0.000 0.441 201 M N 2.357 122.099 119.600 0.236 0.000 2.501 201 M HA 0.538 5.018 4.480 -0.000 0.000 0.293 201 M C -0.935 175.323 176.300 -0.070 0.000 1.192 201 M CA -0.550 54.805 55.300 0.093 0.000 0.886 201 M CB 2.801 35.434 32.600 0.057 0.000 1.710 201 M HN 0.794 nan 8.290 nan 0.000 0.457 202 K N 1.117 121.235 120.400 -0.470 0.000 2.240 202 K HA 0.422 4.742 4.320 -0.000 0.000 0.271 202 K C 0.078 176.458 176.600 -0.368 0.000 1.018 202 K CA -0.168 55.639 56.287 -0.801 0.000 0.874 202 K CB 1.675 33.278 32.500 -1.496 0.000 1.098 202 K HN 0.745 nan 8.250 nan 0.000 0.458 203 S N 3.530 119.127 115.700 -0.171 0.000 2.163 203 S HA -0.139 4.331 4.470 -0.000 0.000 0.151 203 S C 0.733 175.255 174.600 -0.131 0.000 1.382 203 S CA 1.128 59.273 58.200 -0.093 0.000 2.383 203 S CB -0.394 62.845 63.200 0.065 0.000 0.325 203 S HN 1.037 nan 8.310 nan 0.000 0.349 204 N N 0.738 119.434 118.700 -0.007 0.000 2.231 204 N HA -0.398 4.342 4.740 -0.000 0.000 0.232 204 N C 0.253 175.756 175.510 -0.011 0.000 1.357 204 N CA 1.244 54.299 53.050 0.008 0.000 0.795 204 N CB -1.493 37.023 38.487 0.049 0.000 1.266 204 N HN 0.672 nan 8.380 nan 0.000 0.616 205 N N -1.069 117.599 118.700 -0.053 0.000 2.815 205 N HA -0.198 4.541 4.740 -0.000 0.000 0.247 205 N C -0.704 174.722 175.510 -0.140 0.000 1.030 205 N CA 1.585 54.572 53.050 -0.104 0.000 0.881 205 N CB -0.561 37.892 38.487 -0.056 0.000 1.134 205 N HN 0.589 nan 8.380 nan 0.000 0.582 206 R N -1.050 119.389 120.500 -0.103 0.000 2.532 206 R HA 0.402 4.742 4.340 -0.000 0.000 0.272 206 R C -0.481 175.648 176.300 -0.284 0.000 1.032 206 R CA -0.395 55.614 56.100 -0.150 0.000 1.089 206 R CB 0.525 30.692 30.300 -0.221 0.000 1.098 206 R HN 0.124 nan 8.270 nan 0.000 0.526 207 W N 1.279 122.426 121.300 -0.255 0.000 2.390 207 W HA 0.302 4.962 4.660 -0.000 0.000 0.312 207 W C -0.629 175.558 176.519 -0.553 0.000 1.123 207 W CA -0.032 57.142 57.345 -0.284 0.000 1.202 207 W CB 0.660 29.939 29.460 -0.300 0.000 1.251 207 W HN 0.390 nan 8.180 nan 0.000 0.511 208 Y N 1.315 121.607 120.300 -0.014 0.000 2.429 208 Y HA 0.236 4.786 4.550 -0.000 0.000 0.342 208 Y C 0.162 176.045 175.900 -0.028 0.000 1.004 208 Y CA -1.288 56.776 58.100 -0.059 0.000 1.075 208 Y CB 1.855 40.290 38.460 -0.041 0.000 1.214 208 Y HN 0.292 nan 8.280 nan 0.000 0.455 209 Q N 3.454 123.311 119.800 0.095 0.000 2.377 209 Q HA 0.210 4.550 4.340 -0.000 0.000 0.249 209 Q C -0.025 176.106 176.000 0.217 0.000 1.005 209 Q CA -0.460 55.416 55.803 0.121 0.000 0.912 209 Q CB 0.638 29.407 28.738 0.052 0.000 1.223 209 Q HN 0.769 nan 8.270 nan 0.000 0.459 210 M N 1.871 121.635 119.600 0.274 0.000 2.435 210 M HA 0.265 4.745 4.480 -0.000 0.000 0.265 210 M C 0.771 177.274 176.300 0.339 0.000 1.104 210 M CA 0.579 56.005 55.300 0.212 0.000 1.140 210 M CB -0.067 32.577 32.600 0.074 0.000 1.372 210 M HN 0.562 nan 8.290 nan 0.000 0.456 211 G N 0.149 109.231 108.800 0.470 0.000 2.725 211 G HA2 0.737 4.697 3.960 -0.000 0.000 0.288 211 G HA3 0.737 4.697 3.960 -0.000 0.000 0.288 211 G C -1.473 173.637 174.900 0.350 0.000 1.399 211 G CA -0.644 44.709 45.100 0.421 0.000 0.859 211 G HN 0.135 nan 8.290 nan 0.000 0.479 212 I N 0.605 121.347 120.570 0.287 0.000 2.466 212 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 212 I C 0.001 176.277 176.117 0.265 0.000 1.026 212 I CA -1.055 60.408 61.300 0.272 0.000 1.078 212 I CB 2.269 40.389 38.000 0.200 0.000 1.249 212 I HN 0.124 nan 8.210 nan 0.000 0.429 213 V N 4.918 125.002 119.914 0.283 0.000 2.557 213 V HA -0.056 4.064 4.120 -0.000 0.000 0.301 213 V C 0.927 177.049 176.094 0.048 0.000 1.026 213 V CA 0.898 63.233 62.300 0.060 0.000 1.137 213 V CB 0.907 32.808 31.823 0.130 0.000 0.917 213 V HN 0.993 nan 8.190 nan 0.000 0.484 214 S N 4.975 120.638 115.700 -0.062 0.000 3.148 214 S HA 0.316 4.786 4.470 -0.000 0.000 0.246 214 S C -0.057 174.733 174.600 0.318 0.000 1.041 214 S CA 0.010 58.342 58.200 0.221 0.000 0.813 214 S CB 0.513 63.871 63.200 0.265 0.000 0.813 214 S HN 0.882 nan 8.310 nan 0.000 0.546 215 W N -0.198 121.071 121.300 -0.052 0.000 2.959 215 W HA 0.634 5.294 4.660 -0.000 0.000 0.358 215 W C -0.444 176.084 176.519 0.015 0.000 1.228 215 W CA -0.497 56.819 57.345 -0.048 0.000 1.183 215 W CB 0.293 29.698 29.460 -0.091 0.000 1.467 215 W HN 0.448 nan 8.180 nan 0.000 0.578 216 G N 0.147 109.168 108.800 0.369 0.000 2.489 216 G HA2 0.522 4.482 3.960 -0.000 0.000 0.305 216 G HA3 0.522 4.482 3.960 -0.000 0.000 0.305 216 G C -2.046 173.046 174.900 0.319 0.000 1.311 216 G CA -0.771 44.468 45.100 0.232 0.000 0.813 216 G HN 0.538 nan 8.290 nan 0.000 0.480 220 c N 0.498 119.149 118.600 0.084 0.000 3.370 220 c HA 0.808 5.378 4.570 -0.000 0.000 0.190 220 c C 0.174 174.298 174.090 0.056 0.000 1.647 220 c CA -0.586 55.781 56.329 0.064 0.000 1.277 220 c CB -1.270 41.276 42.510 0.059 0.000 2.037 220 c HN 0.656 nan 8.230 nan 0.000 0.537 221 R N 0.130 120.632 120.500 0.004 0.000 3.197 221 R HA 0.174 4.514 4.340 -0.000 0.000 0.261 221 R C -2.134 174.134 176.300 -0.052 0.000 1.015 221 R CA -0.744 55.356 56.100 0.001 0.000 0.949 221 R CB 0.708 31.017 30.300 0.015 0.000 1.256 221 R HN 0.169 nan 8.270 nan 0.000 0.514 222 D N 0.570 120.953 120.400 -0.028 0.000 2.425 222 D HA 0.267 4.907 4.640 -0.000 0.000 0.247 222 D C 1.293 177.549 176.300 -0.074 0.000 1.147 222 D CA 2.059 56.032 54.000 -0.044 0.000 0.879 222 D CB 1.036 41.834 40.800 -0.003 0.000 1.179 222 D HN 0.745 nan 8.370 nan 0.000 0.456 223 G N 1.688 110.403 108.800 -0.140 0.000 2.159 223 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 223 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 223 G C 0.406 175.172 174.900 -0.223 0.000 0.977 223 G CA 0.131 45.167 45.100 -0.107 0.000 0.652 223 G HN 0.404 nan 8.290 nan 0.000 0.531 224 K N -0.714 119.427 120.400 -0.432 0.000 2.281 224 K HA 0.794 5.114 4.320 -0.000 0.000 0.242 224 K C -0.959 175.193 176.600 -0.748 0.000 0.971 224 K CA -0.684 55.407 56.287 -0.327 0.000 0.834 224 K CB 1.649 34.096 32.500 -0.088 0.000 1.181 224 K HN 0.173 nan 8.250 nan 0.000 0.435 225 Y N -1.531 118.777 120.300 0.013 0.000 2.534 225 Y HA 0.392 4.942 4.550 -0.000 0.000 0.345 225 Y C 0.702 176.464 175.900 -0.229 0.000 1.031 225 Y CA -1.072 56.953 58.100 -0.124 0.000 1.022 225 Y CB 2.013 40.318 38.460 -0.258 0.000 1.292 225 Y HN 0.691 nan 8.280 nan 0.000 0.459 226 G N 1.354 110.102 108.800 -0.088 0.000 2.432 226 G HA2 0.428 4.388 3.960 -0.000 0.000 0.257 226 G HA3 0.428 4.388 3.960 -0.000 0.000 0.257 226 G C -1.365 173.143 174.900 -0.653 0.000 1.238 226 G CA -0.084 44.859 45.100 -0.261 0.000 0.838 226 G HN 0.335 nan 8.290 nan 0.000 0.547 227 F N 0.193 119.590 119.950 -0.921 0.000 2.450 227 F HA 0.570 5.097 4.527 -0.000 0.000 0.332 227 F C -0.403 174.715 175.800 -1.136 0.000 1.093 227 F CA -0.353 57.019 58.000 -1.048 0.000 1.003 227 F CB 2.096 40.030 39.000 -1.778 0.000 1.151 227 F HN 0.332 nan 8.300 nan 0.000 0.474 228 Y N -0.072 119.871 120.300 -0.595 0.000 2.477 228 Y HA 0.393 4.943 4.550 -0.000 0.000 0.347 228 Y C 0.113 175.749 175.900 -0.439 0.000 0.981 228 Y CA -1.332 56.389 58.100 -0.633 0.000 1.033 228 Y CB 1.762 39.433 38.460 -1.316 0.000 1.245 228 Y HN 0.403 nan 8.280 nan 0.000 0.455 229 T N 2.655 117.209 114.554 0.001 0.000 2.870 229 T HA -0.037 4.313 4.350 -0.000 0.000 0.300 229 T C -0.206 174.626 174.700 0.220 0.000 0.989 229 T CA -0.069 62.111 62.100 0.133 0.000 1.139 229 T CB -0.134 68.831 68.868 0.161 0.000 0.920 229 T HN 0.464 nan 8.240 nan 0.000 0.537 230 H N 4.543 123.749 119.070 0.227 0.000 3.109 230 H HA 0.170 4.726 4.556 -0.000 0.000 0.266 230 H C 1.028 176.515 175.328 0.264 0.000 1.334 230 H CA -0.520 55.744 56.048 0.360 0.000 1.456 230 H CB -0.118 29.829 29.762 0.308 0.000 1.587 230 H HN 0.389 nan 8.280 nan 0.000 0.500 231 V N 5.886 126.051 119.914 0.418 0.000 2.255 231 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 231 V C 2.224 178.534 176.094 0.361 0.000 1.051 231 V CA 2.005 64.512 62.300 0.344 0.000 1.018 231 V CB -0.912 31.086 31.823 0.292 0.000 0.641 231 V HN 0.600 nan 8.190 nan 0.000 0.445 232 F N 1.006 121.153 119.950 0.328 0.000 2.126 232 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 232 F C 2.596 178.525 175.800 0.215 0.000 1.096 232 F CA 1.774 59.927 58.000 0.255 0.000 1.255 232 F CB -0.397 38.743 39.000 0.234 0.000 0.997 232 F HN -0.070 nan 8.300 nan 0.000 0.479 233 R N 0.133 120.696 120.500 0.106 0.000 2.159 233 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 233 R C 1.552 177.782 176.300 -0.117 0.000 1.131 233 R CA 1.331 57.315 56.100 -0.193 0.000 0.982 233 R CB -0.399 29.701 30.300 -0.335 0.000 0.868 233 R HN 0.372 nan 8.270 nan 0.000 0.453 234 L N 0.041 121.276 121.223 0.020 0.000 2.769 234 L HA 0.120 4.460 4.340 -0.000 0.000 0.240 234 L C 1.924 178.894 176.870 0.167 0.000 1.163 234 L CA -0.208 54.706 54.840 0.123 0.000 0.962 234 L CB 0.151 42.314 42.059 0.173 0.000 1.258 234 L HN -0.140 nan 8.230 nan 0.000 0.513 235 K N 1.447 121.844 120.400 -0.005 0.000 2.097 235 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 235 K C 1.683 178.280 176.600 -0.005 0.000 1.049 235 K CA 1.394 57.673 56.287 -0.014 0.000 0.933 235 K CB 0.181 32.587 32.500 -0.157 0.000 0.717 235 K HN 0.340 nan 8.250 nan 0.000 0.442 236 K N -1.157 119.232 120.400 -0.019 0.000 2.147 236 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 236 K C 1.901 178.539 176.600 0.063 0.000 1.049 236 K CA 1.457 57.746 56.287 0.005 0.000 0.936 236 K CB -0.252 32.250 32.500 0.004 0.000 0.722 236 K HN 0.236 nan 8.250 nan 0.000 0.446 237 W N 1.743 123.023 121.300 -0.032 0.000 2.409 237 W HA -0.046 4.614 4.660 -0.000 0.000 0.299 237 W C 1.448 177.918 176.519 -0.080 0.000 1.203 237 W CA 0.928 58.244 57.345 -0.049 0.000 1.298 237 W CB -0.105 29.345 29.460 -0.017 0.000 1.127 237 W HN -0.129 nan 8.180 nan 0.000 0.528 238 I N 0.807 121.353 120.570 -0.040 0.000 2.163 238 I HA -0.388 3.782 4.170 -0.000 0.000 0.243 238 I C 2.506 178.356 176.117 -0.446 0.000 1.085 238 I CA 1.842 62.941 61.300 -0.334 0.000 1.347 238 I CB -0.849 37.123 38.000 -0.047 0.000 1.044 238 I HN 0.102 nan 8.210 nan 0.000 0.408 239 Q N 0.522 120.168 119.800 -0.258 0.000 2.084 239 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 239 Q C 2.269 178.101 176.000 -0.280 0.000 0.978 239 Q CA 1.528 57.188 55.803 -0.239 0.000 0.844 239 Q CB -0.175 28.486 28.738 -0.128 0.000 0.898 239 Q HN 0.394 nan 8.270 nan 0.000 0.426 240 K N 0.392 120.628 120.400 -0.273 0.000 2.057 240 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 240 K C 1.941 178.358 176.600 -0.305 0.000 1.049 240 K CA 1.183 57.328 56.287 -0.238 0.000 0.931 240 K CB 0.074 32.471 32.500 -0.172 0.000 0.714 240 K HN 0.035 nan 8.250 nan 0.000 0.440 241 V N 1.793 121.362 119.914 -0.574 0.000 2.307 241 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 241 V C 2.352 178.129 176.094 -0.528 0.000 1.045 241 V CA 1.277 63.212 62.300 -0.608 0.000 1.024 241 V CB -0.301 30.813 31.823 -1.181 0.000 0.651 241 V HN 0.320 nan 8.190 nan 0.000 0.449 242 I N 0.235 120.346 120.570 -0.766 0.000 2.179 242 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 242 I C 1.099 177.024 176.117 -0.321 0.000 1.088 242 I CA 1.511 62.326 61.300 -0.809 0.000 1.357 242 I CB -1.045 36.482 38.000 -0.788 0.000 1.051 242 I HN 0.346 nan 8.210 nan 0.000 0.409 243 D N 1.219 121.467 120.400 -0.253 0.000 3.085 243 D HA 0.086 4.726 4.640 -0.000 0.000 0.243 243 D C 1.284 177.492 176.300 -0.152 0.000 1.232 243 D CA 0.313 54.222 54.000 -0.152 0.000 0.913 243 D CB 0.441 41.162 40.800 -0.131 0.000 1.108 243 D HN 0.528 nan 8.370 nan 0.000 0.468 244 Q N -1.002 118.701 119.800 -0.162 0.000 1.773 244 Q HA 0.035 4.375 4.340 -0.000 0.000 0.185 244 Q C -0.614 175.035 176.000 -0.583 0.000 0.660 244 Q CA 0.038 55.623 55.803 -0.364 0.000 0.761 244 Q CB 0.648 29.147 28.738 -0.399 0.000 1.213 244 Q HN 0.069 nan 8.270 nan 0.000 0.399 245 F N 0.000 119.951 119.950 0.002 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.088 58.000 0.147 0.000 1.383 245 F CB 0.000 39.116 39.000 0.193 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574