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 1ei7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYSITTPSQF VFLSSAWADP IELINLCTNA LGNQFQTQQA RTVVQRQFSE DATA SEQUENCE VWKPSPQVTV RFPDSDFKVY RYNAVLDPLV TALLGAFDTR NRIIEVENQA DATA SEQUENCE NPTTAETLDA TRRVDDATVA IRSAINNLIV ELIRGTGSYN RSSFESSSGL DATA SEQUENCE VWTSGPAT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 173.999 174.600 -1.001 0.000 1.055 1 S CA 0.000 57.485 58.200 -1.192 0.000 1.107 1 S CB 0.000 62.940 63.200 -0.434 0.000 0.593 2 Y N 1.283 121.437 120.300 -0.245 0.000 2.310 2 Y HA 0.694 5.215 4.550 -0.049 0.000 0.326 2 Y C 0.945 176.802 175.900 -0.072 0.000 1.151 2 Y CA -0.309 57.783 58.100 -0.013 0.000 1.195 2 Y CB 1.776 40.346 38.460 0.182 0.000 1.210 2 Y HN 0.805 nan 8.280 nan 0.000 0.483 3 S N 3.455 119.227 115.700 0.119 0.000 2.438 3 S HA 0.466 4.907 4.470 -0.048 0.000 0.293 3 S C -0.722 173.872 174.600 -0.011 0.000 1.141 3 S CA -0.594 57.618 58.200 0.021 0.000 1.080 3 S CB -0.320 62.874 63.200 -0.010 0.000 0.978 3 S HN 0.429 nan 8.310 nan 0.000 0.479 4 I N 5.423 125.968 120.570 -0.041 0.000 2.337 4 I HA 0.183 4.324 4.170 -0.048 0.000 0.291 4 I C 1.712 177.770 176.117 -0.098 0.000 1.046 4 I CA 0.283 61.502 61.300 -0.136 0.000 1.324 4 I CB 1.312 39.182 38.000 -0.215 0.000 1.409 4 I HN 0.847 nan 8.210 nan 0.000 0.494 5 T N 0.119 114.605 114.554 -0.114 0.000 3.040 5 T HA 0.156 4.477 4.350 -0.048 0.000 0.252 5 T C 0.639 175.300 174.700 -0.065 0.000 1.064 5 T CA 0.473 62.529 62.100 -0.074 0.000 1.110 5 T CB -0.094 68.731 68.868 -0.071 0.000 0.921 5 T HN 0.555 nan 8.240 nan 0.000 0.480 6 T N -0.294 114.201 114.554 -0.099 0.000 2.933 6 T HA 0.494 4.815 4.350 -0.048 0.000 0.305 6 T C -2.637 172.007 174.700 -0.092 0.000 1.092 6 T CA -1.597 60.468 62.100 -0.059 0.000 1.008 6 T CB 2.266 71.112 68.868 -0.037 0.000 1.102 6 T HN -0.242 nan 8.240 nan 0.000 0.469 7 P HA -0.130 nan 4.420 nan 0.000 0.225 7 P C 1.619 179.009 177.300 0.150 0.000 1.148 7 P CA 0.987 64.192 63.100 0.175 0.000 0.779 7 P CB -0.065 31.788 31.700 0.255 0.000 0.780 8 S N -0.203 115.533 115.700 0.061 0.000 2.447 8 S HA -0.171 4.270 4.470 -0.048 0.000 0.233 8 S C 1.997 176.666 174.600 0.115 0.000 1.006 8 S CA 0.712 58.960 58.200 0.080 0.000 0.957 8 S CB -1.103 62.136 63.200 0.066 0.000 0.773 8 S HN 0.236 nan 8.310 nan 0.000 0.507 9 Q N -0.237 119.561 119.800 -0.004 0.000 2.364 9 Q HA 0.069 4.380 4.340 -0.048 0.000 0.207 9 Q C 1.139 177.164 176.000 0.042 0.000 0.970 9 Q CA 0.938 56.748 55.803 0.012 0.000 0.888 9 Q CB -0.390 28.195 28.738 -0.255 0.000 0.951 9 Q HN 0.627 nan 8.270 nan 0.000 0.469 10 F N -0.590 119.455 119.950 0.160 0.000 2.293 10 F HA -0.154 4.343 4.527 -0.049 0.000 0.300 10 F C 2.054 177.951 175.800 0.162 0.000 1.086 10 F CA 0.551 58.640 58.000 0.148 0.000 1.375 10 F CB -0.360 38.693 39.000 0.090 0.000 1.045 10 F HN -0.111 nan 8.300 nan 0.000 0.516 11 V N -1.052 119.018 119.914 0.260 0.000 2.515 11 V HA -0.276 3.815 4.120 -0.048 0.000 0.250 11 V C 2.101 178.336 176.094 0.234 0.000 1.058 11 V CA 1.468 63.833 62.300 0.108 0.000 1.064 11 V CB -0.845 30.892 31.823 -0.143 0.000 0.675 11 V HN 0.180 nan 8.190 nan 0.000 0.461 12 F N -0.269 119.844 119.950 0.271 0.000 2.293 12 F HA -0.003 4.495 4.527 -0.047 0.000 0.300 12 F C 1.759 177.897 175.800 0.564 0.000 1.086 12 F CA 1.161 59.369 58.000 0.347 0.000 1.375 12 F CB -0.191 38.904 39.000 0.159 0.000 1.045 12 F HN 0.086 nan 8.300 nan 0.000 0.516 13 L N -0.850 120.722 121.223 0.582 0.000 2.628 13 L HA 0.147 4.458 4.340 -0.048 0.000 0.229 13 L C 1.185 178.310 176.870 0.424 0.000 1.137 13 L CA -0.276 54.857 54.840 0.489 0.000 0.909 13 L CB -0.687 41.614 42.059 0.404 0.000 1.137 13 L HN 0.029 nan 8.230 nan 0.000 0.470 14 S N -1.837 114.109 115.700 0.410 0.000 2.646 14 S HA 0.150 4.591 4.470 -0.048 0.000 0.273 14 S C 0.655 175.457 174.600 0.336 0.000 1.168 14 S CA -0.540 57.844 58.200 0.308 0.000 1.013 14 S CB 1.299 64.637 63.200 0.229 0.000 1.098 14 S HN 0.008 nan 8.310 nan 0.000 0.544 15 S N 0.158 116.013 115.700 0.257 0.000 4.139 15 S HA 0.492 4.933 4.470 -0.048 0.000 0.215 15 S C 0.208 174.955 174.600 0.245 0.000 1.390 15 S CA -0.246 58.110 58.200 0.260 0.000 0.885 15 S CB -1.519 61.799 63.200 0.197 0.000 1.560 15 S HN 0.986 nan 8.310 nan 0.000 0.449 16 A N 3.807 126.758 122.820 0.219 0.000 2.610 16 A HA 0.460 4.751 4.320 -0.048 0.000 0.290 16 A C -0.772 176.727 177.584 -0.143 0.000 1.001 16 A CA -0.653 51.365 52.037 -0.031 0.000 1.004 16 A CB 0.205 19.130 19.000 -0.125 0.000 1.220 16 A HN 0.700 nan 8.150 nan 0.000 0.507 17 W N -0.337 121.236 121.300 0.454 0.000 2.683 17 W HA 0.683 5.312 4.660 -0.052 0.000 0.329 17 W C 0.076 176.781 176.519 0.310 0.000 1.037 17 W CA -0.467 57.129 57.345 0.418 0.000 1.232 17 W CB 1.839 31.424 29.460 0.209 0.000 1.390 17 W HN 0.348 nan 8.180 nan 0.000 0.465 18 A N 1.982 125.086 122.820 0.473 0.000 2.356 18 A HA 0.536 4.827 4.320 -0.048 0.000 0.323 18 A C -1.213 176.448 177.584 0.129 0.000 1.119 18 A CA -0.715 51.362 52.037 0.068 0.000 0.790 18 A CB 1.150 19.857 19.000 -0.488 0.000 1.273 18 A HN 0.622 nan 8.150 nan 0.000 0.452 19 D N 1.949 122.365 120.400 0.027 0.000 2.383 19 D HA 0.361 4.972 4.640 -0.048 0.000 0.252 19 D C -1.617 174.712 176.300 0.048 0.000 1.166 19 D CA -1.157 52.875 54.000 0.053 0.000 0.879 19 D CB 1.075 41.877 40.800 0.003 0.000 1.164 19 D HN 0.145 nan 8.370 nan 0.000 0.462 20 P HA -0.193 nan 4.420 nan 0.000 0.215 20 P C 1.352 178.676 177.300 0.039 0.000 1.163 20 P CA 1.202 64.360 63.100 0.096 0.000 0.894 20 P CB 0.130 31.897 31.700 0.112 0.000 0.791 21 I N -0.893 119.691 120.570 0.024 0.000 2.315 21 I HA -0.218 3.923 4.170 -0.048 0.000 0.248 21 I C 2.537 178.642 176.117 -0.020 0.000 1.117 21 I CA 1.374 62.676 61.300 0.003 0.000 1.404 21 I CB -0.543 37.458 38.000 0.002 0.000 1.071 21 I HN 0.052 nan 8.210 nan 0.000 0.419 22 E N 1.400 121.577 120.200 -0.038 0.000 2.077 22 E HA -0.237 4.084 4.350 -0.048 0.000 0.193 22 E C 2.418 178.947 176.600 -0.118 0.000 0.989 22 E CA 1.064 57.415 56.400 -0.082 0.000 0.800 22 E CB 0.033 29.673 29.700 -0.100 0.000 0.746 22 E HN 0.432 nan 8.360 nan 0.000 0.452 23 L N 0.578 121.733 121.223 -0.113 0.000 1.994 23 L HA -0.185 4.126 4.340 -0.048 0.000 0.208 23 L C 2.623 179.479 176.870 -0.023 0.000 1.071 23 L CA 1.120 55.887 54.840 -0.120 0.000 0.745 23 L CB -0.293 41.717 42.059 -0.081 0.000 0.892 23 L HN 0.314 nan 8.230 nan 0.000 0.431 24 I N 0.564 121.142 120.570 0.014 0.000 2.226 24 I HA -0.291 3.850 4.170 -0.048 0.000 0.245 24 I C 2.095 178.231 176.117 0.030 0.000 1.100 24 I CA 1.430 62.758 61.300 0.046 0.000 1.374 24 I CB -0.507 37.517 38.000 0.041 0.000 1.057 24 I HN 0.277 nan 8.210 nan 0.000 0.413 25 N N 0.221 118.916 118.700 -0.008 0.000 2.205 25 N HA -0.174 4.537 4.740 -0.048 0.000 0.186 25 N C 1.775 177.268 175.510 -0.029 0.000 1.015 25 N CA 1.122 54.162 53.050 -0.017 0.000 0.862 25 N CB -0.485 37.980 38.487 -0.037 0.000 0.986 25 N HN 0.277 nan 8.380 nan 0.000 0.429 26 L N 0.440 121.613 121.223 -0.085 0.000 2.046 26 L HA -0.117 4.194 4.340 -0.048 0.000 0.208 26 L C 2.184 179.076 176.870 0.037 0.000 1.077 26 L CA 1.242 55.973 54.840 -0.182 0.000 0.747 26 L CB -0.586 41.169 42.059 -0.507 0.000 0.896 26 L HN 0.190 nan 8.230 nan 0.000 0.432 27 C N -1.721 117.690 119.300 0.185 0.000 2.446 27 C HA -0.122 4.309 4.460 -0.048 0.000 0.277 27 C C 2.648 177.759 174.990 0.201 0.000 1.275 27 C CA 1.203 60.414 59.018 0.321 0.000 1.727 27 C CB -1.139 26.754 27.740 0.255 0.000 2.010 27 C HN 0.559 nan 8.230 nan 0.000 0.486 28 T N 1.439 116.064 114.554 0.118 0.000 2.684 28 T HA -0.180 4.141 4.350 -0.048 0.000 0.267 28 T C 1.411 176.160 174.700 0.082 0.000 1.036 28 T CA 1.991 64.141 62.100 0.083 0.000 1.148 28 T CB -0.567 68.330 68.868 0.047 0.000 0.863 28 T HN 0.624 nan 8.240 nan 0.000 0.436 29 N N 1.072 119.813 118.700 0.069 0.000 2.270 29 N HA 0.117 4.829 4.740 -0.048 0.000 0.181 29 N C 2.125 177.695 175.510 0.100 0.000 1.016 29 N CA 0.764 53.846 53.050 0.053 0.000 0.870 29 N CB -0.236 38.260 38.487 0.015 0.000 0.979 29 N HN 0.368 nan 8.380 nan 0.000 0.431 30 A N 1.296 124.239 122.820 0.204 0.000 1.865 30 A HA -0.138 4.153 4.320 -0.048 0.000 0.217 30 A C 2.029 179.820 177.584 0.346 0.000 1.191 30 A CA 1.162 53.432 52.037 0.387 0.000 0.623 30 A CB -0.942 18.422 19.000 0.606 0.000 0.826 30 A HN 0.228 nan 8.150 nan 0.000 0.444 31 L N -0.623 120.761 121.223 0.268 0.000 2.261 31 L HA -0.146 4.165 4.340 -0.048 0.000 0.216 31 L C 2.221 179.122 176.870 0.053 0.000 1.114 31 L CA 0.761 55.723 54.840 0.203 0.000 0.777 31 L CB -0.471 41.676 42.059 0.147 0.000 0.910 31 L HN 0.520 nan 8.230 nan 0.000 0.440 32 G N -0.886 107.915 108.800 0.002 0.000 3.383 32 G HA2 0.021 3.953 3.960 -0.048 0.000 0.251 32 G HA3 0.021 3.953 3.960 -0.048 0.000 0.251 32 G C 0.378 175.186 174.900 -0.153 0.000 1.203 32 G CA -0.310 44.756 45.100 -0.057 0.000 0.852 32 G HN 0.181 nan 8.290 nan 0.000 0.531 33 N N 0.167 118.665 118.700 -0.337 0.000 2.477 33 N HA 0.246 4.957 4.740 -0.048 0.000 0.284 33 N C -0.460 174.672 175.510 -0.630 0.000 1.182 33 N CA -0.396 52.331 53.050 -0.539 0.000 0.949 33 N CB 1.200 39.191 38.487 -0.826 0.000 1.204 33 N HN -0.024 nan 8.380 nan 0.000 0.526 34 Q N 1.756 121.301 119.800 -0.424 0.000 2.571 34 Q HA 0.203 4.514 4.340 -0.048 0.000 0.222 34 Q C -0.013 175.886 176.000 -0.168 0.000 1.167 34 Q CA -0.255 55.407 55.803 -0.235 0.000 0.966 34 Q CB -0.086 28.589 28.738 -0.105 0.000 1.274 34 Q HN 0.480 nan 8.270 nan 0.000 0.552 35 F N 0.397 120.387 119.950 0.067 0.000 2.771 35 F HA -0.048 4.443 4.527 -0.061 0.000 0.299 35 F C 1.959 177.796 175.800 0.061 0.000 1.177 35 F CA 0.450 58.501 58.000 0.086 0.000 1.450 35 F CB 0.101 39.158 39.000 0.095 0.000 1.114 35 F HN 0.335 nan 8.300 nan 0.000 0.587 36 Q N -0.045 119.852 119.800 0.162 0.000 2.172 36 Q HA -0.050 4.261 4.340 -0.048 0.000 0.200 36 Q C 1.204 177.261 176.000 0.095 0.000 0.964 36 Q CA 1.113 56.980 55.803 0.106 0.000 0.855 36 Q CB -0.565 28.209 28.738 0.060 0.000 0.918 36 Q HN 0.436 nan 8.270 nan 0.000 0.444 37 T N -2.123 112.485 114.554 0.090 0.000 2.910 37 T HA 0.151 4.472 4.350 -0.048 0.000 0.293 37 T C 0.869 175.634 174.700 0.109 0.000 1.015 37 T CA -0.448 61.697 62.100 0.075 0.000 1.094 37 T CB 1.712 70.607 68.868 0.045 0.000 0.968 37 T HN -0.102 nan 8.240 nan 0.000 0.521 38 Q N 0.860 120.710 119.800 0.084 0.000 2.172 38 Q HA -0.090 4.221 4.340 -0.048 0.000 0.200 38 Q C 2.366 178.419 176.000 0.088 0.000 0.964 38 Q CA 1.676 57.532 55.803 0.090 0.000 0.855 38 Q CB -0.407 28.368 28.738 0.062 0.000 0.918 38 Q HN 0.908 nan 8.270 nan 0.000 0.444 39 Q N -0.560 119.280 119.800 0.066 0.000 2.014 39 Q HA -0.258 4.053 4.340 -0.048 0.000 0.207 39 Q C 1.841 177.882 176.000 0.069 0.000 0.993 39 Q CA 2.104 57.937 55.803 0.050 0.000 0.850 39 Q CB -0.405 28.351 28.738 0.031 0.000 0.916 39 Q HN 0.469 nan 8.270 nan 0.000 0.417 40 A N 1.065 123.944 122.820 0.098 0.000 1.883 40 A HA -0.220 4.071 4.320 -0.048 0.000 0.217 40 A C 2.112 179.858 177.584 0.270 0.000 1.186 40 A CA 1.700 53.827 52.037 0.151 0.000 0.624 40 A CB -0.644 18.419 19.000 0.105 0.000 0.822 40 A HN 0.442 nan 8.150 nan 0.000 0.444 41 R N -1.013 119.689 120.500 0.336 0.000 2.091 41 R HA -0.113 4.198 4.340 -0.048 0.000 0.238 41 R C 2.293 178.627 176.300 0.056 0.000 1.136 41 R CA 1.907 58.208 56.100 0.335 0.000 0.959 41 R CB -0.879 29.617 30.300 0.327 0.000 0.856 41 R HN 0.564 nan 8.270 nan 0.000 0.437 42 T N 0.730 115.314 114.554 0.050 0.000 2.701 42 T HA -0.074 4.247 4.350 -0.048 0.000 0.263 42 T C 2.070 176.731 174.700 -0.065 0.000 1.040 42 T CA 1.277 63.371 62.100 -0.010 0.000 1.147 42 T CB -0.179 68.700 68.868 0.019 0.000 0.865 42 T HN -0.015 nan 8.240 nan 0.000 0.426 43 V N 2.323 122.218 119.914 -0.033 0.000 2.295 43 V HA -0.163 3.928 4.120 -0.048 0.000 0.246 43 V C 2.868 178.909 176.094 -0.089 0.000 1.049 43 V CA 1.934 64.208 62.300 -0.044 0.000 1.024 43 V CB -0.943 30.872 31.823 -0.013 0.000 0.648 43 V HN 0.535 nan 8.190 nan 0.000 0.447 44 V N -1.510 118.346 119.914 -0.098 0.000 2.667 44 V HA -0.256 3.835 4.120 -0.048 0.000 0.252 44 V C 2.224 178.110 176.094 -0.347 0.000 1.065 44 V CA 2.154 64.382 62.300 -0.120 0.000 1.083 44 V CB -0.818 31.095 31.823 0.150 0.000 0.692 44 V HN 0.600 nan 8.190 nan 0.000 0.468 45 Q N 0.758 120.112 119.800 -0.743 0.000 2.084 45 Q HA -0.254 4.057 4.340 -0.048 0.000 0.202 45 Q C 2.558 178.453 176.000 -0.175 0.000 0.978 45 Q CA 2.057 57.422 55.803 -0.730 0.000 0.844 45 Q CB -0.165 28.247 28.738 -0.543 0.000 0.898 45 Q HN 0.706 nan 8.270 nan 0.000 0.426 46 R N -0.083 120.334 120.500 -0.138 0.000 2.096 46 R HA -0.163 4.148 4.340 -0.048 0.000 0.235 46 R C 2.272 178.538 176.300 -0.058 0.000 1.127 46 R CA 1.789 57.854 56.100 -0.058 0.000 0.968 46 R CB 0.041 30.308 30.300 -0.055 0.000 0.861 46 R HN 0.405 nan 8.270 nan 0.000 0.440 47 Q N -0.762 118.970 119.800 -0.112 0.000 2.050 47 Q HA -0.168 4.143 4.340 -0.048 0.000 0.202 47 Q C 1.781 177.635 176.000 -0.243 0.000 0.980 47 Q CA 1.669 57.350 55.803 -0.205 0.000 0.840 47 Q CB -0.119 28.437 28.738 -0.303 0.000 0.898 47 Q HN 0.335 nan 8.270 nan 0.000 0.424 48 F N -0.074 119.824 119.950 -0.086 0.000 2.546 48 F HA -0.115 4.393 4.527 -0.031 0.000 0.298 48 F C 2.456 178.313 175.800 0.095 0.000 1.120 48 F CA 0.786 58.778 58.000 -0.012 0.000 1.456 48 F CB 0.009 39.067 39.000 0.097 0.000 1.088 48 F HN 0.013 nan 8.300 nan 0.000 0.572 49 S N -0.323 115.500 115.700 0.205 0.000 2.398 49 S HA -0.048 4.393 4.470 -0.048 0.000 0.220 49 S C 1.831 176.545 174.600 0.189 0.000 1.046 49 S CA 0.484 58.835 58.200 0.251 0.000 0.953 49 S CB -0.111 63.177 63.200 0.146 0.000 0.856 49 S HN 0.358 nan 8.310 nan 0.000 0.506 50 E N 0.676 120.901 120.200 0.041 0.000 2.478 50 E HA -0.027 4.294 4.350 -0.048 0.000 0.198 50 E C 1.715 178.264 176.600 -0.084 0.000 1.046 50 E CA 0.374 56.775 56.400 0.001 0.000 0.870 50 E CB -0.031 29.652 29.700 -0.028 0.000 0.818 50 E HN 0.345 nan 8.360 nan 0.000 0.527 51 V N 0.275 120.037 119.914 -0.253 0.000 2.626 51 V HA -0.146 3.945 4.120 -0.048 0.000 0.252 51 V C 0.035 175.864 176.094 -0.443 0.000 1.067 51 V CA 0.809 62.840 62.300 -0.449 0.000 1.081 51 V CB -0.136 31.261 31.823 -0.711 0.000 0.686 51 V HN 0.242 nan 8.190 nan 0.000 0.468 52 W N 2.146 123.458 121.300 0.019 0.000 2.388 52 W HA 0.508 5.145 4.660 -0.039 0.000 0.308 52 W C 0.287 176.844 176.519 0.063 0.000 1.263 52 W CA -0.584 56.781 57.345 0.033 0.000 1.286 52 W CB 0.197 29.641 29.460 -0.026 0.000 1.294 52 W HN 0.012 nan 8.180 nan 0.000 0.493 53 K N 4.417 124.988 120.400 0.284 0.000 2.395 53 K HA 0.513 4.804 4.320 -0.048 0.000 0.245 53 K C -2.536 174.246 176.600 0.303 0.000 1.017 53 K CA -2.137 54.284 56.287 0.223 0.000 0.852 53 K CB 1.929 34.504 32.500 0.125 0.000 1.311 53 K HN 0.031 nan 8.250 nan 0.000 0.452 54 P HA 0.063 nan 4.420 nan 0.000 0.277 54 P C -0.420 176.970 177.300 0.150 0.000 1.240 54 P CA 0.029 63.292 63.100 0.270 0.000 0.798 54 P CB 1.915 33.728 31.700 0.187 0.000 0.979 55 S N 1.877 117.605 115.700 0.047 0.000 4.238 55 S HA 0.339 4.780 4.470 -0.048 0.000 0.167 55 S C -2.268 172.133 174.600 -0.332 0.000 0.921 55 S CA -0.306 57.723 58.200 -0.285 0.000 1.128 55 S CB -0.651 62.164 63.200 -0.642 0.000 1.636 55 S HN 0.400 nan 8.310 nan 0.000 0.753 56 P HA 0.429 nan 4.420 nan 0.000 0.276 56 P C -1.281 176.070 177.300 0.084 0.000 1.244 56 P CA 0.003 62.968 63.100 -0.226 0.000 0.801 56 P CB 1.023 32.456 31.700 -0.445 0.000 1.006 57 Q N -0.385 119.559 119.800 0.240 0.000 2.626 57 Q HA 0.238 4.550 4.340 -0.048 0.000 0.300 57 Q C 1.069 177.349 176.000 0.467 0.000 0.988 57 Q CA -0.975 55.007 55.803 0.298 0.000 0.761 57 Q CB 1.683 30.547 28.738 0.209 0.000 1.494 57 Q HN -0.037 nan 8.270 nan 0.000 0.439 58 V N 0.100 120.252 119.914 0.395 0.000 2.332 58 V HA -0.222 3.869 4.120 -0.048 0.000 0.248 58 V C 1.710 178.009 176.094 0.340 0.000 1.055 58 V CA 2.596 65.139 62.300 0.404 0.000 1.038 58 V CB -0.646 31.340 31.823 0.272 0.000 0.651 58 V HN 1.001 nan 8.190 nan 0.000 0.450 59 T N -3.246 111.472 114.554 0.274 0.000 3.176 59 T HA 0.363 4.684 4.350 -0.048 0.000 0.263 59 T C -0.071 174.833 174.700 0.340 0.000 1.021 59 T CA -0.097 62.144 62.100 0.236 0.000 0.905 59 T CB 0.266 69.212 68.868 0.131 0.000 1.057 59 T HN 0.114 nan 8.240 nan 0.000 0.558 60 V N 1.577 121.702 119.914 0.352 0.000 2.462 60 V HA 0.446 4.537 4.120 -0.048 0.000 0.288 60 V C 0.096 176.219 176.094 0.047 0.000 1.020 60 V CA -1.228 61.164 62.300 0.153 0.000 0.857 60 V CB 1.436 33.302 31.823 0.072 0.000 1.013 60 V HN 0.369 nan 8.190 nan 0.000 0.431 61 R N 2.705 122.936 120.500 -0.449 0.000 2.694 61 R HA 0.257 4.568 4.340 -0.048 0.000 0.268 61 R C -0.176 175.956 176.300 -0.279 0.000 1.061 61 R CA -0.396 55.278 56.100 -0.711 0.000 1.133 61 R CB 0.489 29.824 30.300 -1.608 0.000 1.020 61 R HN 0.570 nan 8.270 nan 0.000 0.475 62 F N 5.938 125.725 119.950 -0.271 0.000 2.607 62 F HA 0.066 4.565 4.527 -0.047 0.000 0.374 62 F C -1.497 174.076 175.800 -0.379 0.000 1.104 62 F CA -1.248 56.464 58.000 -0.479 0.000 1.296 62 F CB 0.389 39.002 39.000 -0.645 0.000 1.085 62 F HN 0.494 nan 8.300 nan 0.000 0.584 63 P HA -0.158 nan 4.420 nan 0.000 0.261 63 P C 0.005 177.234 177.300 -0.118 0.000 1.165 63 P CA 0.524 63.422 63.100 -0.336 0.000 0.759 63 P CB 0.565 32.004 31.700 -0.436 0.000 0.772 64 D N 3.173 123.498 120.400 -0.126 0.000 2.133 64 D HA -0.206 4.405 4.640 -0.048 0.000 0.192 64 D C 1.402 177.666 176.300 -0.060 0.000 1.001 64 D CA 2.607 56.552 54.000 -0.091 0.000 0.844 64 D CB 0.143 40.887 40.800 -0.094 0.000 0.944 64 D HN 0.425 nan 8.370 nan 0.000 0.447 65 S N -1.702 113.967 115.700 -0.050 0.000 2.619 65 S HA 0.157 4.598 4.470 -0.048 0.000 0.238 65 S C 0.281 174.876 174.600 -0.008 0.000 1.068 65 S CA -0.637 57.546 58.200 -0.029 0.000 0.926 65 S CB 0.293 63.496 63.200 0.006 0.000 0.864 65 S HN 0.044 nan 8.310 nan 0.000 0.493 66 D N 1.704 122.105 120.400 0.003 0.000 2.378 66 D HA 0.366 4.977 4.640 -0.048 0.000 0.238 66 D C -0.871 175.498 176.300 0.115 0.000 1.180 66 D CA 0.508 54.554 54.000 0.078 0.000 0.895 66 D CB 0.265 41.060 40.800 -0.008 0.000 1.192 66 D HN 0.171 nan 8.370 nan 0.000 0.438 67 F N 0.509 120.550 119.950 0.152 0.000 2.492 67 F HA 0.370 4.867 4.527 -0.050 0.000 0.327 67 F C 0.754 176.715 175.800 0.269 0.000 1.079 67 F CA -0.570 57.586 58.000 0.259 0.000 0.967 67 F CB 1.465 40.587 39.000 0.203 0.000 1.169 67 F HN -0.236 nan 8.300 nan 0.000 0.472 68 K N 1.863 122.644 120.400 0.636 0.000 2.464 68 K HA 0.553 4.844 4.320 -0.048 0.000 0.253 68 K C -1.452 175.671 176.600 0.872 0.000 0.933 68 K CA -0.789 55.869 56.287 0.618 0.000 0.801 68 K CB 2.477 35.267 32.500 0.482 0.000 1.271 68 K HN 0.296 nan 8.250 nan 0.000 0.430 69 V N 2.777 123.128 119.914 0.729 0.000 2.432 69 V HA 0.158 4.249 4.120 -0.048 0.000 0.275 69 V C -0.449 176.084 176.094 0.732 0.000 1.043 69 V CA -0.796 61.925 62.300 0.702 0.000 0.925 69 V CB 0.510 32.635 31.823 0.504 0.000 0.985 69 V HN 0.537 nan 8.190 nan 0.000 0.466 70 Y N 5.064 125.561 120.300 0.327 0.000 2.365 70 Y HA 0.375 4.896 4.550 -0.050 0.000 0.340 70 Y C 1.207 176.867 175.900 -0.400 0.000 1.016 70 Y CA -1.264 56.593 58.100 -0.406 0.000 1.196 70 Y CB 0.971 39.104 38.460 -0.544 0.000 1.167 70 Y HN 0.692 nan 8.280 nan 0.000 0.509 71 R N 3.650 123.591 120.500 -0.933 0.000 2.105 71 R HA -0.181 4.130 4.340 -0.048 0.000 0.239 71 R C 0.256 175.663 176.300 -1.489 0.000 1.135 71 R CA 1.961 57.071 56.100 -1.649 0.000 0.967 71 R CB -0.657 28.477 30.300 -1.944 0.000 0.861 71 R HN 0.712 nan 8.270 nan 0.000 0.442 72 Y N 0.740 120.130 120.300 -1.517 0.000 2.583 72 Y HA 0.267 4.790 4.550 -0.045 0.000 0.294 72 Y C 0.229 175.580 175.900 -0.914 0.000 1.170 72 Y CA -0.677 56.696 58.100 -1.211 0.000 1.265 72 Y CB -0.646 37.137 38.460 -1.128 0.000 1.119 72 Y HN 0.133 nan 8.280 nan 0.000 0.522 73 N N 1.140 119.522 118.700 -0.529 0.000 2.492 73 N HA -0.007 4.704 4.740 -0.048 0.000 0.262 73 N C 1.331 176.831 175.510 -0.016 0.000 1.202 73 N CA 0.678 53.743 53.050 0.024 0.000 0.926 73 N CB 1.356 39.995 38.487 0.254 0.000 1.078 73 N HN 0.358 nan 8.380 nan 0.000 0.454 74 A N 3.756 126.614 122.820 0.064 0.000 1.958 74 A HA -0.165 4.126 4.320 -0.048 0.000 0.221 74 A C 2.030 179.619 177.584 0.008 0.000 1.178 74 A CA 1.927 53.982 52.037 0.030 0.000 0.642 74 A CB -0.430 18.607 19.000 0.061 0.000 0.816 74 A HN 0.571 nan 8.150 nan 0.000 0.453 75 V N -0.575 119.355 119.914 0.026 0.000 2.426 75 V HA -0.095 3.996 4.120 -0.048 0.000 0.242 75 V C 2.443 178.532 176.094 -0.008 0.000 1.036 75 V CA 1.422 63.730 62.300 0.014 0.000 1.044 75 V CB -0.600 31.243 31.823 0.032 0.000 0.688 75 V HN 0.544 nan 8.190 nan 0.000 0.462 76 L N 0.038 121.256 121.223 -0.009 0.000 2.109 76 L HA -0.118 4.193 4.340 -0.048 0.000 0.207 76 L C 2.443 179.238 176.870 -0.125 0.000 1.086 76 L CA 1.490 56.309 54.840 -0.034 0.000 0.760 76 L CB -0.740 41.323 42.059 0.007 0.000 0.910 76 L HN 0.372 nan 8.230 nan 0.000 0.437 77 D N 0.680 120.965 120.400 -0.192 0.000 2.160 77 D HA -0.186 4.425 4.640 -0.048 0.000 0.189 77 D C -0.453 175.745 176.300 -0.171 0.000 1.003 77 D CA 1.930 55.776 54.000 -0.257 0.000 0.846 77 D CB -1.044 39.639 40.800 -0.194 0.000 0.949 77 D HN 0.123 nan 8.370 nan 0.000 0.446 78 P HA -0.068 nan 4.420 nan 0.000 0.216 78 P C 1.765 179.015 177.300 -0.084 0.000 1.150 78 P CA 0.962 64.013 63.100 -0.082 0.000 0.837 78 P CB -0.088 31.578 31.700 -0.058 0.000 0.786 79 L N -1.466 119.711 121.223 -0.076 0.000 2.056 79 L HA -0.118 4.193 4.340 -0.048 0.000 0.207 79 L C 2.277 179.099 176.870 -0.080 0.000 1.078 79 L CA 1.236 56.035 54.840 -0.069 0.000 0.749 79 L CB -1.061 40.974 42.059 -0.039 0.000 0.901 79 L HN -0.134 nan 8.230 nan 0.000 0.433 80 V N -0.932 118.935 119.914 -0.078 0.000 2.548 80 V HA -0.206 3.885 4.120 -0.048 0.000 0.249 80 V C 2.498 178.547 176.094 -0.075 0.000 1.055 80 V CA 2.039 64.310 62.300 -0.048 0.000 1.065 80 V CB -0.642 31.139 31.823 -0.071 0.000 0.681 80 V HN 0.445 nan 8.190 nan 0.000 0.462 81 T N 0.610 115.097 114.554 -0.112 0.000 2.777 81 T HA -0.097 4.224 4.350 -0.048 0.000 0.266 81 T C 2.099 176.753 174.700 -0.077 0.000 1.040 81 T CA 1.578 63.623 62.100 -0.091 0.000 1.141 81 T CB -0.353 68.459 68.868 -0.094 0.000 0.868 81 T HN 0.551 nan 8.240 nan 0.000 0.444 82 A N 1.182 123.946 122.820 -0.093 0.000 1.930 82 A HA 0.019 4.310 4.320 -0.048 0.000 0.217 82 A C 2.215 179.704 177.584 -0.158 0.000 1.175 82 A CA 1.138 53.108 52.037 -0.111 0.000 0.627 82 A CB -0.695 18.239 19.000 -0.109 0.000 0.815 82 A HN 0.400 nan 8.150 nan 0.000 0.443 83 L N -0.191 120.927 121.223 -0.174 0.000 2.005 83 L HA -0.055 4.256 4.340 -0.048 0.000 0.207 83 L C 2.256 179.025 176.870 -0.168 0.000 1.072 83 L CA 1.709 56.383 54.840 -0.275 0.000 0.744 83 L CB -0.633 41.249 42.059 -0.295 0.000 0.895 83 L HN 0.379 nan 8.230 nan 0.000 0.433 84 L N -0.507 120.734 121.223 0.031 0.000 2.079 84 L HA -0.142 4.169 4.340 -0.048 0.000 0.210 84 L C 2.448 179.402 176.870 0.139 0.000 1.081 84 L CA 1.255 56.217 54.840 0.203 0.000 0.752 84 L CB -1.264 40.874 42.059 0.133 0.000 0.896 84 L HN 0.505 nan 8.230 nan 0.000 0.433 85 G N -0.794 108.011 108.800 0.007 0.000 2.421 85 G HA2 -0.153 3.778 3.960 -0.048 0.000 0.217 85 G HA3 -0.153 3.778 3.960 -0.048 0.000 0.217 85 G C 1.766 176.627 174.900 -0.065 0.000 1.143 85 G CA 0.631 45.721 45.100 -0.017 0.000 0.784 85 G HN 0.449 nan 8.290 nan 0.000 0.541 86 A N 0.521 123.227 122.820 -0.189 0.000 1.972 86 A HA 0.114 4.405 4.320 -0.048 0.000 0.219 86 A C 2.021 179.413 177.584 -0.320 0.000 1.169 86 A CA 1.128 52.974 52.037 -0.319 0.000 0.635 86 A CB -0.492 18.199 19.000 -0.514 0.000 0.810 86 A HN 0.309 nan 8.150 nan 0.000 0.446 87 F N 0.086 119.963 119.950 -0.121 0.000 2.456 87 F HA 0.020 4.540 4.527 -0.011 0.000 0.298 87 F C 0.908 176.682 175.800 -0.043 0.000 1.104 87 F CA 0.431 58.374 58.000 -0.095 0.000 1.435 87 F CB -0.145 38.813 39.000 -0.071 0.000 1.078 87 F HN 0.079 nan 8.300 nan 0.000 0.546 88 D N 1.242 121.717 120.400 0.125 0.000 2.597 88 D HA 0.067 4.678 4.640 -0.048 0.000 0.228 88 D C -0.618 175.706 176.300 0.041 0.000 1.120 88 D CA 0.640 54.686 54.000 0.076 0.000 1.083 88 D CB -0.340 40.490 40.800 0.052 0.000 1.116 88 D HN -0.004 nan 8.370 nan 0.000 0.487 89 T N 2.423 117.008 114.554 0.052 0.000 3.237 89 T HA 0.347 4.668 4.350 -0.048 0.000 0.319 89 T C -0.278 174.450 174.700 0.047 0.000 1.037 89 T CA -0.753 61.367 62.100 0.034 0.000 1.048 89 T CB 1.260 70.137 68.868 0.015 0.000 1.081 89 T HN 0.103 nan 8.240 nan 0.000 0.455 90 R N 2.845 123.367 120.500 0.037 0.000 2.409 90 R HA 0.372 4.683 4.340 -0.048 0.000 0.313 90 R C 0.707 177.026 176.300 0.031 0.000 0.953 90 R CA -0.823 55.300 56.100 0.039 0.000 0.849 90 R CB 0.977 31.299 30.300 0.035 0.000 1.171 90 R HN 0.498 nan 8.270 nan 0.000 0.458 91 N N 1.416 120.137 118.700 0.034 0.000 2.165 91 N HA -0.286 4.425 4.740 -0.048 0.000 0.175 91 N C 0.336 175.858 175.510 0.021 0.000 0.833 91 N CA 1.862 54.929 53.050 0.028 0.000 0.886 91 N CB -0.095 38.410 38.487 0.029 0.000 1.015 91 N HN 0.279 nan 8.380 nan 0.000 0.938 92 R N 0.676 121.188 120.500 0.020 0.000 2.738 92 R HA 0.230 4.541 4.340 -0.048 0.000 0.280 92 R C -1.035 175.274 176.300 0.015 0.000 1.456 92 R CA -0.456 55.653 56.100 0.015 0.000 1.612 92 R CB -0.203 30.105 30.300 0.014 0.000 1.286 92 R HN 0.336 nan 8.270 nan 0.000 0.660 93 I N -0.137 120.442 120.570 0.015 0.000 2.996 93 I HA 0.078 4.219 4.170 -0.048 0.000 0.285 93 I C -0.060 176.063 176.117 0.012 0.000 1.173 93 I CA 0.764 62.072 61.300 0.015 0.000 1.396 93 I CB -0.365 37.644 38.000 0.015 0.000 1.470 93 I HN 0.421 nan 8.210 nan 0.000 0.586 94 I N 4.867 125.444 120.570 0.011 0.000 2.263 94 I HA 0.148 4.289 4.170 -0.048 0.000 0.310 94 I C -0.274 175.849 176.117 0.009 0.000 1.584 94 I CA 0.424 61.730 61.300 0.009 0.000 0.708 94 I CB -0.637 37.368 38.000 0.008 0.000 2.086 94 I HN 0.722 nan 8.210 nan 0.000 0.643 95 E N -0.011 120.195 120.200 0.010 0.000 8.077 95 E HA -0.196 4.125 4.350 -0.048 0.000 0.162 95 E C 0.864 177.471 176.600 0.010 0.000 1.458 95 E CA 1.553 57.959 56.400 0.010 0.000 2.527 95 E CB -0.838 28.867 29.700 0.008 0.000 1.500 95 E HN 0.694 nan 8.360 nan 0.000 0.455 96 V N -2.889 117.031 119.914 0.010 0.000 3.379 96 V HA 0.119 4.210 4.120 -0.048 0.000 0.249 96 V C 1.495 177.594 176.094 0.008 0.000 1.184 96 V CA 1.443 63.749 62.300 0.010 0.000 1.106 96 V CB 0.376 32.205 31.823 0.010 0.000 0.826 96 V HN 0.644 nan 8.190 nan 0.000 0.465 97 E N 2.017 122.221 120.200 0.007 0.000 3.551 97 E HA -0.436 3.885 4.350 -0.048 0.000 0.403 97 E C 1.027 177.631 176.600 0.006 0.000 1.596 97 E CA 2.576 58.979 56.400 0.006 0.000 1.713 97 E CB -1.225 28.479 29.700 0.006 0.000 1.618 97 E HN 0.700 nan 8.360 nan 0.000 0.429 98 N N -1.003 117.701 118.700 0.006 0.000 2.467 98 N HA -0.139 4.573 4.740 -0.048 0.000 0.316 98 N C -0.700 174.813 175.510 0.005 0.000 0.649 98 N CA 0.664 53.717 53.050 0.005 0.000 0.731 98 N CB -0.285 38.205 38.487 0.005 0.000 2.323 98 N HN 0.187 nan 8.380 nan 0.000 1.339 99 Q N 3.092 122.895 119.800 0.005 0.000 3.910 99 Q HA 0.016 4.328 4.340 -0.048 0.000 0.382 99 Q C 0.147 176.149 176.000 0.004 0.000 1.094 99 Q CA 1.081 56.886 55.803 0.004 0.000 1.335 99 Q CB -1.375 27.365 28.738 0.004 0.000 0.996 99 Q HN 0.376 nan 8.270 nan 0.000 0.454 100 A N 3.950 126.773 122.820 0.004 0.000 2.446 100 A HA -0.349 3.942 4.320 -0.048 0.000 0.293 100 A C 1.269 178.856 177.584 0.005 0.000 1.447 100 A CA 1.027 53.066 52.037 0.004 0.000 0.807 100 A CB -1.588 17.414 19.000 0.004 0.000 1.038 100 A HN 0.906 nan 8.150 nan 0.000 0.396 101 N N 0.603 119.306 118.700 0.005 0.000 2.073 101 N HA -0.122 4.589 4.740 -0.048 0.000 0.199 101 N C -1.580 173.933 175.510 0.006 0.000 1.023 101 N CA 1.895 54.949 53.050 0.006 0.000 0.880 101 N CB -1.024 37.467 38.487 0.007 0.000 1.052 101 N HN 0.666 nan 8.380 nan 0.000 0.449 102 P HA 0.007 nan 4.420 nan 0.000 0.261 102 P C -1.147 176.156 177.300 0.005 0.000 1.183 102 P CA 1.044 64.147 63.100 0.006 0.000 0.761 102 P CB 0.421 32.124 31.700 0.005 0.000 0.785 103 T N 1.328 115.885 114.554 0.005 0.000 3.233 103 T HA 0.090 4.411 4.350 -0.048 0.000 0.324 103 T C 0.004 174.706 174.700 0.004 0.000 0.992 103 T CA -0.402 61.701 62.100 0.004 0.000 1.414 103 T CB -0.438 68.433 68.868 0.004 0.000 0.935 103 T HN 0.276 nan 8.240 nan 0.000 0.544 104 T N 2.711 117.267 114.554 0.004 0.000 2.465 104 T HA 0.056 4.377 4.350 -0.048 0.000 0.361 104 T C 1.192 175.894 174.700 0.003 0.000 1.146 104 T CA 1.102 63.204 62.100 0.003 0.000 3.945 104 T CB -0.878 67.992 68.868 0.003 0.000 0.543 104 T HN 1.030 nan 8.240 nan 0.000 0.197 105 A N 1.542 124.364 122.820 0.004 0.000 3.550 105 A HA 0.062 4.353 4.320 -0.048 0.000 0.131 105 A C 1.449 179.036 177.584 0.004 0.000 1.302 105 A CA 0.649 52.688 52.037 0.003 0.000 1.218 105 A CB -0.920 18.082 19.000 0.003 0.000 0.888 105 A HN 0.467 nan 8.150 nan 0.000 0.419 106 E N 0.391 120.593 120.200 0.004 0.000 2.086 106 E HA -0.264 4.057 4.350 -0.048 0.000 0.205 106 E C 1.784 178.388 176.600 0.007 0.000 1.027 106 E CA 2.637 59.041 56.400 0.005 0.000 0.830 106 E CB -0.216 29.487 29.700 0.006 0.000 0.751 106 E HN 0.653 nan 8.360 nan 0.000 0.456 107 T N 0.998 115.556 114.554 0.007 0.000 2.746 107 T HA -0.155 4.166 4.350 -0.048 0.000 0.267 107 T C 1.860 176.565 174.700 0.008 0.000 1.039 107 T CA 1.419 63.523 62.100 0.008 0.000 1.142 107 T CB -0.211 68.661 68.868 0.007 0.000 0.866 107 T HN 0.074 nan 8.240 nan 0.000 0.444 108 L N 1.339 122.566 121.223 0.006 0.000 2.017 108 L HA -0.047 4.264 4.340 -0.048 0.000 0.208 108 L C 2.391 179.264 176.870 0.006 0.000 1.073 108 L CA 1.610 56.453 54.840 0.006 0.000 0.745 108 L CB -0.818 41.243 42.059 0.004 0.000 0.894 108 L HN 0.195 nan 8.230 nan 0.000 0.432 109 D N -0.446 119.957 120.400 0.005 0.000 2.149 109 D HA -0.187 4.424 4.640 -0.048 0.000 0.198 109 D C 2.148 178.452 176.300 0.007 0.000 0.990 109 D CA 1.276 55.279 54.000 0.005 0.000 0.839 109 D CB 0.079 40.882 40.800 0.004 0.000 0.948 109 D HN 0.266 nan 8.370 nan 0.000 0.460 110 A N -0.615 122.210 122.820 0.009 0.000 1.877 110 A HA -0.141 4.150 4.320 -0.048 0.000 0.216 110 A C 2.388 179.980 177.584 0.014 0.000 1.186 110 A CA 2.196 54.240 52.037 0.012 0.000 0.620 110 A CB -1.073 17.934 19.000 0.013 0.000 0.822 110 A HN 0.321 nan 8.150 nan 0.000 0.443 111 T N -0.647 113.915 114.554 0.013 0.000 2.708 111 T HA -0.171 4.150 4.350 -0.048 0.000 0.266 111 T C 2.083 176.791 174.700 0.013 0.000 1.037 111 T CA 1.512 63.620 62.100 0.014 0.000 1.146 111 T CB -0.271 68.604 68.868 0.012 0.000 0.865 111 T HN 0.551 nan 8.240 nan 0.000 0.435 112 R N 1.040 121.545 120.500 0.009 0.000 2.080 112 R HA -0.084 4.227 4.340 -0.048 0.000 0.236 112 R C 2.559 178.862 176.300 0.005 0.000 1.137 112 R CA 1.452 57.556 56.100 0.005 0.000 0.943 112 R CB -0.150 30.152 30.300 0.002 0.000 0.846 112 R HN 0.332 nan 8.270 nan 0.000 0.431 113 R N -0.208 120.295 120.500 0.006 0.000 2.127 113 R HA -0.110 4.201 4.340 -0.048 0.000 0.238 113 R C 2.234 178.539 176.300 0.009 0.000 1.134 113 R CA 1.577 57.680 56.100 0.005 0.000 0.975 113 R CB -0.186 30.119 30.300 0.007 0.000 0.865 113 R HN 0.170 nan 8.270 nan 0.000 0.447 114 V N 0.854 120.778 119.914 0.018 0.000 2.446 114 V HA -0.151 3.940 4.120 -0.048 0.000 0.244 114 V C 1.494 177.606 176.094 0.028 0.000 1.039 114 V CA 1.641 63.959 62.300 0.030 0.000 1.045 114 V CB -0.305 31.541 31.823 0.039 0.000 0.681 114 V HN 0.177 nan 8.190 nan 0.000 0.459 115 D N 0.445 120.858 120.400 0.021 0.000 2.097 115 D HA -0.158 4.453 4.640 -0.048 0.000 0.195 115 D C 1.902 178.206 176.300 0.006 0.000 0.989 115 D CA 1.457 55.469 54.000 0.019 0.000 0.827 115 D CB -0.367 40.441 40.800 0.014 0.000 0.966 115 D HN 0.374 nan 8.370 nan 0.000 0.456 116 D N 0.532 120.929 120.400 -0.004 0.000 2.123 116 D HA -0.125 4.486 4.640 -0.048 0.000 0.196 116 D C 2.000 178.280 176.300 -0.035 0.000 0.992 116 D CA 1.390 55.379 54.000 -0.019 0.000 0.833 116 D CB -0.396 40.392 40.800 -0.020 0.000 0.954 116 D HN 0.162 nan 8.370 nan 0.000 0.455 117 A N 0.402 123.204 122.820 -0.030 0.000 1.877 117 A HA -0.176 4.115 4.320 -0.048 0.000 0.216 117 A C 2.380 179.919 177.584 -0.075 0.000 1.186 117 A CA 2.245 54.248 52.037 -0.056 0.000 0.620 117 A CB -0.989 17.997 19.000 -0.025 0.000 0.822 117 A HN 0.236 nan 8.150 nan 0.000 0.443 118 T N -0.297 114.252 114.554 -0.007 0.000 2.720 118 T HA -0.130 4.191 4.350 -0.048 0.000 0.268 118 T C 1.863 176.558 174.700 -0.009 0.000 1.037 118 T CA 1.638 63.762 62.100 0.040 0.000 1.144 118 T CB -0.448 68.484 68.868 0.106 0.000 0.864 118 T HN 0.158 nan 8.240 nan 0.000 0.444 119 V N 1.595 121.496 119.914 -0.022 0.000 2.358 119 V HA -0.135 3.956 4.120 -0.048 0.000 0.246 119 V C 2.894 178.935 176.094 -0.088 0.000 1.047 119 V CA 1.585 63.863 62.300 -0.036 0.000 1.035 119 V CB -1.221 30.586 31.823 -0.027 0.000 0.658 119 V HN 0.529 nan 8.190 nan 0.000 0.452 120 A N 0.049 122.798 122.820 -0.117 0.000 1.883 120 A HA -0.205 4.086 4.320 -0.048 0.000 0.217 120 A C 2.186 179.609 177.584 -0.268 0.000 1.186 120 A CA 2.089 54.026 52.037 -0.166 0.000 0.624 120 A CB -0.565 18.338 19.000 -0.160 0.000 0.822 120 A HN 0.505 nan 8.150 nan 0.000 0.444 121 I N -1.010 119.340 120.570 -0.367 0.000 2.179 121 I HA -0.277 3.864 4.170 -0.048 0.000 0.242 121 I C 2.799 178.644 176.117 -0.453 0.000 1.088 121 I CA 1.546 62.464 61.300 -0.637 0.000 1.357 121 I CB -0.360 37.095 38.000 -0.907 0.000 1.051 121 I HN 0.290 nan 8.210 nan 0.000 0.409 122 R N 0.172 120.532 120.500 -0.234 0.000 2.096 122 R HA -0.095 4.216 4.340 -0.048 0.000 0.235 122 R C 2.472 178.718 176.300 -0.090 0.000 1.127 122 R CA 1.518 57.569 56.100 -0.081 0.000 0.968 122 R CB -0.319 30.002 30.300 0.035 0.000 0.861 122 R HN 0.275 nan 8.270 nan 0.000 0.440 123 S N 0.723 116.356 115.700 -0.112 0.000 2.383 123 S HA -0.088 4.353 4.470 -0.048 0.000 0.227 123 S C 2.062 176.590 174.600 -0.120 0.000 1.026 123 S CA 1.099 59.243 58.200 -0.093 0.000 0.981 123 S CB -0.062 63.086 63.200 -0.088 0.000 0.818 123 S HN 0.463 nan 8.310 nan 0.000 0.472 124 A N 1.562 124.269 122.820 -0.189 0.000 1.902 124 A HA -0.028 4.263 4.320 -0.048 0.000 0.217 124 A C 2.054 179.518 177.584 -0.199 0.000 1.181 124 A CA 1.142 53.049 52.037 -0.217 0.000 0.623 124 A CB -0.684 18.120 19.000 -0.326 0.000 0.818 124 A HN 0.475 nan 8.150 nan 0.000 0.443 125 I N -0.113 120.331 120.570 -0.211 0.000 2.179 125 I HA -0.292 3.849 4.170 -0.048 0.000 0.242 125 I C 2.252 178.342 176.117 -0.045 0.000 1.088 125 I CA 1.740 62.959 61.300 -0.136 0.000 1.357 125 I CB -0.629 37.338 38.000 -0.056 0.000 1.051 125 I HN 0.433 nan 8.210 nan 0.000 0.409 126 N N 0.916 119.595 118.700 -0.034 0.000 2.120 126 N HA -0.187 4.524 4.740 -0.048 0.000 0.188 126 N C 1.571 177.074 175.510 -0.013 0.000 1.024 126 N CA 1.279 54.325 53.050 -0.007 0.000 0.852 126 N CB -0.161 38.322 38.487 -0.007 0.000 1.003 126 N HN 0.296 nan 8.380 nan 0.000 0.424 127 N N 1.049 119.728 118.700 -0.035 0.000 2.149 127 N HA -0.120 4.591 4.740 -0.048 0.000 0.188 127 N C 1.654 177.155 175.510 -0.016 0.000 1.019 127 N CA 0.562 53.594 53.050 -0.030 0.000 0.857 127 N CB -0.356 38.102 38.487 -0.049 0.000 0.997 127 N HN 0.278 nan 8.380 nan 0.000 0.426 128 L N 0.679 121.890 121.223 -0.020 0.000 2.005 128 L HA -0.050 4.261 4.340 -0.048 0.000 0.207 128 L C 1.959 178.855 176.870 0.043 0.000 1.072 128 L CA 0.981 55.829 54.840 0.012 0.000 0.744 128 L CB -0.279 41.784 42.059 0.007 0.000 0.895 128 L HN 0.096 nan 8.230 nan 0.000 0.433 129 I N -0.870 119.726 120.570 0.043 0.000 2.248 129 I HA -0.340 3.801 4.170 -0.048 0.000 0.248 129 I C 2.451 178.593 176.117 0.040 0.000 1.107 129 I CA 1.149 62.481 61.300 0.054 0.000 1.373 129 I CB -0.344 37.688 38.000 0.053 0.000 1.055 129 I HN 0.103 nan 8.210 nan 0.000 0.418 130 V N 0.626 120.556 119.914 0.026 0.000 2.282 130 V HA -0.284 3.807 4.120 -0.048 0.000 0.249 130 V C 2.490 178.600 176.094 0.025 0.000 1.057 130 V CA 1.944 64.256 62.300 0.020 0.000 1.032 130 V CB -0.590 31.239 31.823 0.010 0.000 0.645 130 V HN 0.436 nan 8.190 nan 0.000 0.447 131 E N -0.241 119.978 120.200 0.032 0.000 2.112 131 E HA -0.042 4.279 4.350 -0.048 0.000 0.190 131 E C 2.246 178.878 176.600 0.053 0.000 0.979 131 E CA 0.732 57.156 56.400 0.039 0.000 0.814 131 E CB -0.258 29.468 29.700 0.042 0.000 0.762 131 E HN 0.513 nan 8.360 nan 0.000 0.460 132 L N 0.665 121.928 121.223 0.066 0.000 2.083 132 L HA -0.141 4.170 4.340 -0.048 0.000 0.209 132 L C 2.515 179.415 176.870 0.050 0.000 1.083 132 L CA 0.921 55.807 54.840 0.077 0.000 0.752 132 L CB -0.441 41.675 42.059 0.094 0.000 0.899 132 L HN 0.097 nan 8.230 nan 0.000 0.433 133 I N -0.372 120.222 120.570 0.038 0.000 2.286 133 I HA -0.258 3.884 4.170 -0.048 0.000 0.248 133 I C 2.494 178.620 176.117 0.014 0.000 1.115 133 I CA 1.185 62.499 61.300 0.023 0.000 1.392 133 I CB -0.257 37.755 38.000 0.021 0.000 1.065 133 I HN 0.241 nan 8.210 nan 0.000 0.418 134 R N 0.754 121.265 120.500 0.018 0.000 2.280 134 R HA 0.031 4.342 4.340 -0.048 0.000 0.207 134 R C 1.432 177.737 176.300 0.008 0.000 1.043 134 R CA 0.730 56.837 56.100 0.012 0.000 1.006 134 R CB -0.139 30.170 30.300 0.016 0.000 0.885 134 R HN 0.515 nan 8.270 nan 0.000 0.467 135 G N 1.714 110.524 108.800 0.017 0.000 2.143 135 G HA2 -0.317 3.614 3.960 -0.048 0.000 0.248 135 G HA3 -0.317 3.614 3.960 -0.048 0.000 0.248 135 G C 0.305 175.231 174.900 0.042 0.000 0.991 135 G CA 0.635 45.743 45.100 0.014 0.000 0.689 135 G HN 0.470 nan 8.290 nan 0.000 0.522 136 T N -2.188 112.398 114.554 0.053 0.000 2.919 136 T HA 0.574 4.895 4.350 -0.048 0.000 0.302 136 T C 1.712 176.483 174.700 0.118 0.000 1.031 136 T CA 1.395 63.530 62.100 0.059 0.000 1.127 136 T CB 1.348 70.246 68.868 0.049 0.000 0.952 136 T HN 2.168 nan 8.240 nan 0.000 0.540 137 G N 2.501 111.371 108.800 0.117 0.000 2.199 137 G HA2 -0.229 3.702 3.960 -0.048 0.000 0.254 137 G HA3 -0.229 3.702 3.960 -0.048 0.000 0.254 137 G C 0.240 175.422 174.900 0.470 0.000 0.982 137 G CA 0.143 45.423 45.100 0.299 0.000 0.632 137 G HN 1.080 nan 8.290 nan 0.000 0.529 138 S N 0.512 116.397 115.700 0.310 0.000 2.475 138 S HA 0.710 5.151 4.470 -0.048 0.000 0.281 138 S C -0.693 174.202 174.600 0.491 0.000 1.198 138 S CA -0.275 58.226 58.200 0.502 0.000 1.063 138 S CB 0.765 64.175 63.200 0.351 0.000 0.972 138 S HN 0.331 nan 8.310 nan 0.000 0.486 139 Y N 2.436 123.081 120.300 0.575 0.000 2.485 139 Y HA 0.492 5.013 4.550 -0.049 0.000 0.345 139 Y C 0.466 176.375 175.900 0.016 0.000 0.998 139 Y CA -1.365 56.921 58.100 0.310 0.000 1.059 139 Y CB 1.274 39.903 38.460 0.281 0.000 1.234 139 Y HN 0.658 nan 8.280 nan 0.000 0.461 140 N N 0.480 119.028 118.700 -0.253 0.000 2.619 140 N HA 0.363 5.075 4.740 -0.048 0.000 0.294 140 N C 0.807 175.967 175.510 -0.583 0.000 1.279 140 N CA -1.029 51.682 53.050 -0.565 0.000 0.867 140 N CB 0.747 38.567 38.487 -1.112 0.000 1.329 140 N HN 0.647 nan 8.380 nan 0.000 0.557 141 R N -0.283 120.020 120.500 -0.329 0.000 2.119 141 R HA -0.198 4.114 4.340 -0.048 0.000 0.246 141 R C 1.762 177.951 176.300 -0.185 0.000 1.146 141 R CA 2.178 58.134 56.100 -0.240 0.000 0.962 141 R CB -0.524 29.756 30.300 -0.034 0.000 0.863 141 R HN 0.679 nan 8.270 nan 0.000 0.442 142 S N -0.236 115.373 115.700 -0.152 0.000 2.343 142 S HA -0.162 4.279 4.470 -0.048 0.000 0.219 142 S C 2.005 176.557 174.600 -0.080 0.000 1.033 142 S CA 1.971 60.118 58.200 -0.089 0.000 1.014 142 S CB -0.351 62.808 63.200 -0.067 0.000 0.915 142 S HN 0.665 nan 8.310 nan 0.000 0.435 143 S N 0.633 116.289 115.700 -0.072 0.000 2.383 143 S HA -0.087 4.354 4.470 -0.048 0.000 0.227 143 S C 1.702 176.350 174.600 0.080 0.000 1.026 143 S CA 1.157 59.365 58.200 0.014 0.000 0.981 143 S CB -1.023 62.199 63.200 0.036 0.000 0.818 143 S HN 0.612 nan 8.310 nan 0.000 0.472 144 F N 3.065 122.888 119.950 -0.212 0.000 2.046 144 F HA -0.078 4.420 4.527 -0.047 0.000 0.297 144 F C 2.312 177.896 175.800 -0.360 0.000 1.123 144 F CA 2.042 59.811 58.000 -0.386 0.000 1.199 144 F CB -0.658 37.681 39.000 -1.103 0.000 0.972 144 F HN 0.198 nan 8.300 nan 0.000 0.474 145 E N -0.573 119.391 120.200 -0.393 0.000 2.153 145 E HA -0.201 4.120 4.350 -0.048 0.000 0.194 145 E C 2.376 178.777 176.600 -0.332 0.000 0.988 145 E CA 1.203 57.364 56.400 -0.398 0.000 0.811 145 E CB -0.370 29.310 29.700 -0.033 0.000 0.746 145 E HN 0.425 nan 8.360 nan 0.000 0.466 146 S N 0.813 116.387 115.700 -0.210 0.000 2.345 146 S HA -0.153 4.288 4.470 -0.048 0.000 0.220 146 S C 2.223 176.720 174.600 -0.172 0.000 1.031 146 S CA 1.713 59.828 58.200 -0.142 0.000 0.996 146 S CB -0.163 62.996 63.200 -0.068 0.000 0.882 146 S HN 0.365 nan 8.310 nan 0.000 0.445 147 S N 1.274 116.879 115.700 -0.158 0.000 2.406 147 S HA -0.062 4.379 4.470 -0.048 0.000 0.228 147 S C 2.098 176.494 174.600 -0.339 0.000 1.020 147 S CA 1.351 59.489 58.200 -0.104 0.000 0.965 147 S CB -0.816 62.476 63.200 0.154 0.000 0.798 147 S HN 0.703 nan 8.310 nan 0.000 0.488 148 S N 1.044 116.249 115.700 -0.826 0.000 2.436 148 S HA 0.339 4.780 4.470 -0.048 0.000 0.228 148 S C 1.838 176.004 174.600 -0.724 0.000 1.014 148 S CA 0.729 58.107 58.200 -1.370 0.000 0.950 148 S CB -1.015 60.851 63.200 -2.223 0.000 0.784 148 S HN 1.547 nan 8.310 nan 0.000 0.504 149 G N 0.786 109.280 108.800 -0.510 0.000 2.143 149 G HA2 -0.214 3.717 3.960 -0.048 0.000 0.249 149 G HA3 -0.214 3.717 3.960 -0.048 0.000 0.249 149 G C -0.117 174.612 174.900 -0.285 0.000 0.981 149 G CA 0.219 45.137 45.100 -0.304 0.000 0.665 149 G HN 0.549 nan 8.290 nan 0.000 0.528 150 L N 1.423 122.396 121.223 -0.417 0.000 2.283 150 L HA 0.463 4.774 4.340 -0.048 0.000 0.287 150 L C 0.544 177.430 176.870 0.027 0.000 1.073 150 L CA -0.746 53.921 54.840 -0.289 0.000 0.822 150 L CB 1.356 43.010 42.059 -0.675 0.000 1.186 150 L HN -0.025 nan 8.230 nan 0.000 0.436 151 V N 3.386 123.379 119.914 0.133 0.000 2.465 151 V HA 0.206 4.297 4.120 -0.048 0.000 0.279 151 V C -0.177 176.111 176.094 0.324 0.000 1.045 151 V CA -0.596 61.820 62.300 0.193 0.000 0.938 151 V CB 1.524 33.389 31.823 0.070 0.000 0.986 151 V HN 0.673 nan 8.190 nan 0.000 0.467 152 W N 4.307 125.670 121.300 0.106 0.000 2.351 152 W HA 0.452 5.083 4.660 -0.048 0.000 0.311 152 W C -0.738 175.734 176.519 -0.079 0.000 1.168 152 W CA -0.392 56.890 57.345 -0.105 0.000 1.200 152 W CB 1.626 30.927 29.460 -0.263 0.000 1.221 152 W HN 0.486 nan 8.180 nan 0.000 0.519 153 T N 3.607 117.752 114.554 -0.681 0.000 2.791 153 T HA 0.035 4.356 4.350 -0.048 0.000 0.288 153 T C 1.224 175.541 174.700 -0.639 0.000 0.999 153 T CA -0.341 61.491 62.100 -0.446 0.000 0.952 153 T CB 1.395 70.082 68.868 -0.300 0.000 0.938 153 T HN 0.411 nan 8.240 nan 0.000 0.444 154 S N 1.903 117.473 115.700 -0.217 0.000 2.507 154 S HA 0.028 4.469 4.470 -0.048 0.000 0.235 154 S C 1.503 176.052 174.600 -0.084 0.000 0.988 154 S CA 0.121 58.310 58.200 -0.019 0.000 0.944 154 S CB -0.265 63.020 63.200 0.142 0.000 0.762 154 S HN 0.772 nan 8.310 nan 0.000 0.526 155 G N 3.053 111.772 108.800 -0.135 0.000 2.481 155 G HA2 0.405 4.336 3.960 -0.048 0.000 0.251 155 G HA3 0.405 4.336 3.960 -0.048 0.000 0.251 155 G C -1.202 173.622 174.900 -0.128 0.000 1.492 155 G CA -0.546 44.492 45.100 -0.102 0.000 1.060 155 G HN 0.405 nan 8.290 nan 0.000 0.553 156 P HA 0.380 nan 4.420 nan 0.000 0.341 156 P C -0.106 177.116 177.300 -0.131 0.000 1.407 156 P CA 1.131 64.175 63.100 -0.093 0.000 0.837 156 P CB -0.220 31.443 31.700 -0.062 0.000 2.024 157 A N -2.440 120.323 122.820 -0.095 0.000 2.435 157 A HA 0.159 4.450 4.320 -0.048 0.000 0.686 157 A C 0.416 177.947 177.584 -0.088 0.000 0.138 157 A CA 0.215 52.196 52.037 -0.093 0.000 0.026 157 A CB -2.551 16.374 19.000 -0.124 0.000 3.973 157 A HN 0.945 nan 8.150 nan 0.000 0.548 158 T N 0.000 114.527 114.554 -0.044 0.000 3.816 158 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 158 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 158 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658