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 1rx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 I N 2.439 123.073 120.570 0.108 0.000 2.392 2 I HA 0.526 4.697 4.170 0.002 0.000 0.295 2 I C -0.341 175.870 176.117 0.157 0.000 0.985 2 I CA -0.265 61.108 61.300 0.122 0.000 1.221 2 I CB 2.074 40.184 38.000 0.184 0.000 1.366 2 I HN 0.563 nan 8.210 nan 0.000 0.467 3 S N 6.193 121.972 115.700 0.132 0.000 2.568 3 S HA 0.716 5.188 4.470 0.002 0.000 0.293 3 S C -0.840 173.857 174.600 0.163 0.000 1.089 3 S CA -0.678 57.644 58.200 0.202 0.000 0.945 3 S CB 2.080 65.467 63.200 0.313 0.000 1.077 3 S HN 0.215 nan 8.310 nan 0.000 0.485 4 L N 2.115 123.471 121.223 0.222 0.000 2.329 4 L HA 0.643 4.984 4.340 0.002 0.000 0.279 4 L C -0.553 176.441 176.870 0.206 0.000 1.014 4 L CA -0.304 54.673 54.840 0.228 0.000 0.814 4 L CB 1.333 43.545 42.059 0.255 0.000 1.257 4 L HN 0.680 nan 8.230 nan 0.000 0.424 5 I N 2.330 123.026 120.570 0.210 0.000 2.466 5 I HA 0.857 5.028 4.170 0.002 0.000 0.289 5 I C -0.960 175.295 176.117 0.230 0.000 1.026 5 I CA -0.148 61.250 61.300 0.163 0.000 1.078 5 I CB 1.378 39.375 38.000 -0.005 0.000 1.249 5 I HN 0.749 nan 8.210 nan 0.000 0.429 6 A N 5.320 128.185 122.820 0.073 0.000 2.609 6 A HA 0.914 5.235 4.320 0.002 0.000 0.291 6 A C -1.700 175.861 177.584 -0.037 0.000 1.096 6 A CA -0.489 51.564 52.037 0.026 0.000 0.684 6 A CB 1.610 20.386 19.000 -0.372 0.000 1.282 6 A HN 0.890 nan 8.150 nan 0.000 0.412 7 A N 0.521 123.350 122.820 0.015 0.000 2.304 7 A HA 0.703 5.025 4.320 0.002 0.000 0.314 7 A C -1.308 176.234 177.584 -0.070 0.000 1.187 7 A CA -0.261 51.753 52.037 -0.039 0.000 0.810 7 A CB 0.197 19.243 19.000 0.077 0.000 1.183 7 A HN 0.797 nan 8.150 nan 0.000 0.487 8 L N 1.936 123.034 121.223 -0.208 0.000 2.346 8 L HA 0.757 5.098 4.340 0.002 0.000 0.276 8 L C 0.711 177.527 176.870 -0.090 0.000 1.006 8 L CA 0.153 54.923 54.840 -0.116 0.000 0.817 8 L CB 1.648 43.598 42.059 -0.183 0.000 1.272 8 L HN 0.835 nan 8.230 nan 0.000 0.421 9 A N 2.407 125.247 122.820 0.032 0.000 2.378 9 A HA 0.748 5.070 4.320 0.002 0.000 0.293 9 A C -0.326 177.311 177.584 0.088 0.000 1.250 9 A CA -0.665 51.403 52.037 0.050 0.000 0.915 9 A CB 0.412 19.529 19.000 0.194 0.000 1.402 9 A HN 0.377 nan 8.150 nan 0.000 0.502 10 V N 1.716 121.688 119.914 0.095 0.000 2.644 10 V HA 0.083 4.204 4.120 0.002 0.000 0.305 10 V C 0.108 176.280 176.094 0.130 0.000 1.053 10 V CA 1.495 63.856 62.300 0.102 0.000 1.186 10 V CB -0.173 31.704 31.823 0.090 0.000 0.895 10 V HN 0.931 nan 8.190 nan 0.000 0.490 11 D N 3.120 123.601 120.400 0.136 0.000 3.091 11 D HA -0.190 4.451 4.640 0.002 0.000 0.216 11 D C 0.983 177.457 176.300 0.290 0.000 1.129 11 D CA 0.983 55.091 54.000 0.181 0.000 0.913 11 D CB -0.802 40.106 40.800 0.180 0.000 1.101 11 D HN 0.905 nan 8.370 nan 0.000 0.426 12 R N -2.409 118.243 120.500 0.253 0.000 3.951 12 R HA -0.213 4.128 4.340 0.002 0.000 0.352 12 R C -0.050 176.412 176.300 0.269 0.000 1.178 12 R CA 0.955 57.246 56.100 0.318 0.000 0.949 12 R CB -1.870 28.667 30.300 0.395 0.000 1.452 12 R HN 0.192 nan 8.270 nan 0.000 0.540 13 V N 3.036 123.030 119.914 0.134 0.000 2.555 13 V HA 0.290 4.412 4.120 0.002 0.000 0.286 13 V C 0.948 177.076 176.094 0.056 0.000 1.044 13 V CA 0.246 62.498 62.300 -0.080 0.000 1.026 13 V CB 0.902 32.694 31.823 -0.053 0.000 0.981 13 V HN 0.228 nan 8.190 nan 0.000 0.480 14 I N 2.002 122.598 120.570 0.044 0.000 2.957 14 I HA 1.094 5.265 4.170 0.002 0.000 0.310 14 I C 0.138 176.306 176.117 0.086 0.000 1.063 14 I CA -0.627 60.761 61.300 0.148 0.000 1.033 14 I CB 2.485 40.633 38.000 0.246 0.000 1.230 14 I HN 0.677 nan 8.210 nan 0.000 0.447 15 G N 2.830 111.682 108.800 0.087 0.000 2.550 15 G HA2 0.511 4.473 3.960 0.002 0.000 0.293 15 G HA3 0.511 4.473 3.960 0.002 0.000 0.293 15 G C -1.446 173.430 174.900 -0.040 0.000 1.402 15 G CA -1.156 43.939 45.100 -0.008 0.000 0.784 15 G HN 0.617 nan 8.290 nan 0.000 0.482 16 M N 0.833 120.387 119.600 -0.076 0.000 2.241 16 M HA 0.254 4.736 4.480 0.002 0.000 0.335 16 M C 1.629 177.830 176.300 -0.164 0.000 1.122 16 M CA -0.511 54.735 55.300 -0.091 0.000 1.164 16 M CB 0.958 33.517 32.600 -0.068 0.000 1.459 16 M HN 0.598 nan 8.290 nan 0.000 0.461 17 E N 1.554 121.662 120.200 -0.152 0.000 2.136 17 E HA -0.268 4.083 4.350 0.002 0.000 0.208 17 E C 1.357 177.814 176.600 -0.238 0.000 1.035 17 E CA 2.055 58.338 56.400 -0.195 0.000 0.838 17 E CB -0.447 29.165 29.700 -0.148 0.000 0.748 17 E HN 0.737 nan 8.360 nan 0.000 0.459 18 N N 0.428 119.021 118.700 -0.178 0.000 2.396 18 N HA -0.068 4.673 4.740 0.002 0.000 0.180 18 N C 1.502 176.903 175.510 -0.181 0.000 1.028 18 N CA 1.277 54.230 53.050 -0.160 0.000 0.893 18 N CB -0.501 37.917 38.487 -0.115 0.000 0.967 18 N HN 0.117 nan 8.380 nan 0.000 0.440 19 A N 0.098 122.797 122.820 -0.202 0.000 2.123 19 A HA 0.184 4.505 4.320 0.002 0.000 0.214 19 A C 0.720 178.101 177.584 -0.339 0.000 1.152 19 A CA 0.184 52.098 52.037 -0.206 0.000 0.728 19 A CB -0.239 18.664 19.000 -0.161 0.000 0.814 19 A HN 0.087 nan 8.150 nan 0.000 0.464 20 M N 0.613 119.912 119.600 -0.502 0.000 2.188 20 M HA 0.223 4.705 4.480 0.002 0.000 0.354 20 M C -1.831 174.068 176.300 -0.669 0.000 1.342 20 M CA -2.891 51.854 55.300 -0.925 0.000 1.117 20 M CB 0.017 31.628 32.600 -1.648 0.000 1.670 20 M HN -0.025 nan 8.290 nan 0.000 0.466 21 P HA -0.001 nan 4.420 nan 0.000 0.231 21 P C -0.319 176.952 177.300 -0.048 0.000 1.168 21 P CA 0.699 63.675 63.100 -0.207 0.000 0.779 21 P CB 0.016 31.688 31.700 -0.047 0.000 0.844 22 W N 0.364 121.615 121.300 -0.081 0.000 2.390 22 W HA 0.673 5.334 4.660 0.002 0.000 0.362 22 W C -0.658 175.851 176.519 -0.017 0.000 1.206 22 W CA -1.087 56.223 57.345 -0.058 0.000 1.355 22 W CB -0.342 28.927 29.460 -0.318 0.000 1.278 22 W HN -0.331 nan 8.180 nan 0.000 0.653 23 N N 1.289 120.233 118.700 0.407 0.000 2.577 23 N HA 0.364 5.106 4.740 0.002 0.000 0.275 23 N C -1.982 173.640 175.510 0.188 0.000 1.091 23 N CA -0.466 52.724 53.050 0.235 0.000 0.843 23 N CB 0.574 39.146 38.487 0.142 0.000 1.295 23 N HN 0.600 nan 8.380 nan 0.000 0.530 24 L N 4.699 126.010 121.223 0.146 0.000 2.454 24 L HA 0.460 4.801 4.340 0.002 0.000 0.258 24 L C -1.607 175.229 176.870 -0.057 0.000 1.025 24 L CA -1.451 53.352 54.840 -0.062 0.000 0.901 24 L CB 2.098 43.986 42.059 -0.285 0.000 1.210 24 L HN 0.269 nan 8.230 nan 0.000 0.457 25 P HA -0.136 nan 4.420 nan 0.000 0.220 25 P C 1.479 178.783 177.300 0.006 0.000 1.148 25 P CA 0.989 64.091 63.100 0.004 0.000 0.803 25 P CB 0.457 32.166 31.700 0.015 0.000 0.782 26 A N 0.375 123.167 122.820 -0.046 0.000 1.933 26 A HA -0.225 4.097 4.320 0.002 0.000 0.218 26 A C 2.192 179.837 177.584 0.102 0.000 1.175 26 A CA 2.134 54.178 52.037 0.012 0.000 0.628 26 A CB -1.548 17.421 19.000 -0.051 0.000 0.814 26 A HN 0.160 nan 8.150 nan 0.000 0.444 27 D N -0.282 120.109 120.400 -0.015 0.000 2.144 27 D HA -0.091 4.550 4.640 0.002 0.000 0.200 27 D C 1.754 178.196 176.300 0.237 0.000 0.978 27 D CA 1.030 55.114 54.000 0.141 0.000 0.833 27 D CB -0.180 40.601 40.800 -0.031 0.000 0.961 27 D HN 0.429 nan 8.370 nan 0.000 0.470 28 L N -0.194 121.112 121.223 0.139 0.000 2.156 28 L HA 0.022 4.363 4.340 0.002 0.000 0.208 28 L C 2.523 179.504 176.870 0.185 0.000 1.095 28 L CA 0.892 55.822 54.840 0.149 0.000 0.770 28 L CB -0.385 41.714 42.059 0.067 0.000 0.914 28 L HN 0.073 nan 8.230 nan 0.000 0.439 29 A N -0.185 122.720 122.820 0.142 0.000 1.898 29 A HA -0.250 4.071 4.320 0.002 0.000 0.216 29 A C 2.150 179.793 177.584 0.099 0.000 1.181 29 A CA 1.204 53.304 52.037 0.104 0.000 0.620 29 A CB -0.919 18.135 19.000 0.090 0.000 0.819 29 A HN 0.681 nan 8.150 nan 0.000 0.442 30 W N -0.049 121.186 121.300 -0.108 0.000 2.354 30 W HA -0.251 4.410 4.660 0.002 0.000 0.315 30 W C 1.899 178.326 176.519 -0.153 0.000 1.206 30 W CA 1.891 59.086 57.345 -0.250 0.000 1.290 30 W CB -0.696 28.428 29.460 -0.561 0.000 1.152 30 W HN 0.397 nan 8.180 nan 0.000 0.489 31 F N 2.305 122.211 119.950 -0.072 0.000 2.095 31 F HA -0.222 4.306 4.527 0.002 0.000 0.298 31 F C 2.707 178.367 175.800 -0.235 0.000 1.104 31 F CA 3.079 60.971 58.000 -0.179 0.000 1.232 31 F CB -0.806 38.196 39.000 0.003 0.000 0.987 31 F HN -0.198 nan 8.300 nan 0.000 0.475 32 K N 0.504 120.932 120.400 0.047 0.000 2.032 32 K HA -0.289 4.033 4.320 0.002 0.000 0.209 32 K C 2.488 178.940 176.600 -0.247 0.000 1.048 32 K CA 1.869 58.116 56.287 -0.067 0.000 0.927 32 K CB -0.417 32.111 32.500 0.047 0.000 0.712 32 K HN 0.308 nan 8.250 nan 0.000 0.441 33 R N 0.329 120.679 120.500 -0.251 0.000 2.096 33 R HA -0.075 4.266 4.340 0.002 0.000 0.235 33 R C 1.497 177.535 176.300 -0.437 0.000 1.127 33 R CA 1.730 57.652 56.100 -0.297 0.000 0.968 33 R CB -0.055 30.085 30.300 -0.266 0.000 0.861 33 R HN 0.307 nan 8.270 nan 0.000 0.440 34 N N -0.697 117.610 118.700 -0.655 0.000 2.422 34 N HA -0.055 4.687 4.740 0.002 0.000 0.181 34 N C 0.975 176.059 175.510 -0.711 0.000 1.080 34 N CA 1.423 54.009 53.050 -0.773 0.000 0.893 34 N CB 0.795 38.582 38.487 -1.166 0.000 0.973 34 N HN 0.433 nan 8.380 nan 0.000 0.456 35 T N -2.448 111.697 114.554 -0.682 0.000 2.971 35 T HA 0.175 4.526 4.350 0.002 0.000 0.252 35 T C 0.686 175.156 174.700 -0.383 0.000 1.022 35 T CA -0.367 61.369 62.100 -0.605 0.000 0.980 35 T CB 0.049 68.386 68.868 -0.885 0.000 1.044 35 T HN -0.128 nan 8.240 nan 0.000 0.501 36 L N 3.308 124.343 121.223 -0.314 0.000 2.525 36 L HA 0.199 4.540 4.340 0.002 0.000 0.278 36 L C 0.068 176.837 176.870 -0.169 0.000 1.218 36 L CA 1.202 55.923 54.840 -0.200 0.000 0.878 36 L CB -0.477 41.483 42.059 -0.164 0.000 1.127 36 L HN 0.326 nan 8.230 nan 0.000 0.492 37 D N 1.583 121.906 120.400 -0.128 0.000 3.090 37 D HA -0.197 4.444 4.640 0.002 0.000 0.215 37 D C -0.225 176.007 176.300 -0.113 0.000 1.140 37 D CA 1.069 55.006 54.000 -0.106 0.000 0.937 37 D CB -0.829 39.914 40.800 -0.094 0.000 1.108 37 D HN 0.636 nan 8.370 nan 0.000 0.420 38 K N -0.392 119.925 120.400 -0.139 0.000 2.444 38 K HA 0.589 4.910 4.320 0.002 0.000 0.252 38 K C -2.762 173.757 176.600 -0.135 0.000 0.993 38 K CA -1.740 54.463 56.287 -0.139 0.000 0.847 38 K CB 2.579 34.968 32.500 -0.184 0.000 1.340 38 K HN -0.235 nan 8.250 nan 0.000 0.446 39 P HA 0.123 nan 4.420 nan 0.000 0.284 39 P C -1.137 176.076 177.300 -0.145 0.000 1.253 39 P CA -0.621 62.407 63.100 -0.121 0.000 0.800 39 P CB 0.912 32.550 31.700 -0.102 0.000 0.961 40 V N 0.931 120.758 119.914 -0.144 0.000 2.604 40 V HA 0.618 4.739 4.120 0.002 0.000 0.305 40 V C -0.461 175.538 176.094 -0.159 0.000 1.043 40 V CA -0.843 61.367 62.300 -0.150 0.000 0.888 40 V CB 1.672 33.427 31.823 -0.114 0.000 0.995 40 V HN 0.281 nan 8.190 nan 0.000 0.429 41 I N 6.178 126.630 120.570 -0.198 0.000 2.412 41 I HA 0.735 4.906 4.170 0.002 0.000 0.296 41 I C 0.091 176.088 176.117 -0.199 0.000 0.987 41 I CA -0.470 60.690 61.300 -0.233 0.000 1.180 41 I CB 1.790 39.565 38.000 -0.375 0.000 1.340 41 I HN 0.919 nan 8.210 nan 0.000 0.455 42 M N 3.822 123.331 119.600 -0.151 0.000 2.644 42 M HA 0.747 5.229 4.480 0.002 0.000 0.273 42 M C -0.756 175.515 176.300 -0.048 0.000 1.253 42 M CA -0.716 54.526 55.300 -0.097 0.000 0.852 42 M CB 1.894 34.472 32.600 -0.037 0.000 1.708 42 M HN 0.486 nan 8.290 nan 0.000 0.471 43 G N 0.420 109.219 108.800 -0.001 0.000 2.522 43 G HA2 0.431 4.392 3.960 0.002 0.000 0.304 43 G HA3 0.431 4.392 3.960 0.002 0.000 0.304 43 G C 0.165 175.132 174.900 0.112 0.000 1.210 43 G CA -0.647 44.493 45.100 0.067 0.000 0.960 43 G HN 1.018 nan 8.290 nan 0.000 0.497 44 R N -1.161 119.418 120.500 0.132 0.000 2.096 44 R HA -0.172 4.169 4.340 0.002 0.000 0.240 44 R C 2.154 178.507 176.300 0.089 0.000 1.139 44 R CA 2.036 58.222 56.100 0.143 0.000 0.952 44 R CB -0.427 29.914 30.300 0.069 0.000 0.854 44 R HN 0.748 nan 8.270 nan 0.000 0.436 45 H N -1.047 118.102 119.070 0.131 0.000 2.387 45 H HA -0.074 4.483 4.556 0.002 0.000 0.299 45 H C 2.000 177.358 175.328 0.050 0.000 1.090 45 H CA 1.916 58.010 56.048 0.077 0.000 1.332 45 H CB -0.149 29.640 29.762 0.045 0.000 1.386 45 H HN 0.320 nan 8.280 nan 0.000 0.516 46 T N 1.232 115.897 114.554 0.186 0.000 2.857 46 T HA -0.151 4.200 4.350 0.002 0.000 0.266 46 T C 1.762 176.524 174.700 0.104 0.000 1.048 46 T CA 0.783 62.942 62.100 0.098 0.000 1.139 46 T CB -0.363 68.536 68.868 0.052 0.000 0.874 46 T HN 0.576 nan 8.240 nan 0.000 0.455 47 W N 2.571 123.844 121.300 -0.046 0.000 2.333 47 W HA -0.195 4.466 4.660 0.002 0.000 0.316 47 W C 1.623 178.119 176.519 -0.038 0.000 1.215 47 W CA 1.384 58.684 57.345 -0.074 0.000 1.278 47 W CB -0.108 29.278 29.460 -0.124 0.000 1.154 47 W HN 0.372 nan 8.180 nan 0.000 0.486 48 E N 0.181 120.206 120.200 -0.292 0.000 2.268 48 E HA -0.201 4.151 4.350 0.002 0.000 0.195 48 E C 2.234 178.637 176.600 -0.330 0.000 0.995 48 E CA 1.296 57.413 56.400 -0.472 0.000 0.836 48 E CB -0.421 29.169 29.700 -0.183 0.000 0.763 48 E HN 0.123 nan 8.360 nan 0.000 0.491 49 S N 0.626 116.216 115.700 -0.184 0.000 2.406 49 S HA -0.047 4.424 4.470 0.002 0.000 0.228 49 S C 1.942 176.436 174.600 -0.176 0.000 1.020 49 S CA 0.497 58.614 58.200 -0.138 0.000 0.965 49 S CB -0.008 63.153 63.200 -0.065 0.000 0.798 49 S HN 0.194 nan 8.310 nan 0.000 0.488 50 I N 0.482 120.928 120.570 -0.207 0.000 2.333 50 I HA 0.087 4.258 4.170 0.002 0.000 0.246 50 I C 2.138 178.088 176.117 -0.278 0.000 1.106 50 I CA 0.845 62.032 61.300 -0.189 0.000 1.411 50 I CB -1.024 36.915 38.000 -0.101 0.000 1.082 50 I HN 0.514 nan 8.210 nan 0.000 0.420 51 G N 1.993 110.471 108.800 -0.537 0.000 2.180 51 G HA2 -0.308 3.654 3.960 0.002 0.000 0.263 51 G HA3 -0.308 3.654 3.960 0.002 0.000 0.263 51 G C 0.404 175.009 174.900 -0.491 0.000 0.989 51 G CA 0.558 45.272 45.100 -0.644 0.000 0.692 51 G HN 0.471 nan 8.290 nan 0.000 0.526 52 R N -0.480 119.824 120.500 -0.327 0.000 2.634 52 R HA 0.419 4.760 4.340 0.002 0.000 0.263 52 R C -2.766 173.668 176.300 0.223 0.000 1.060 52 R CA -1.619 54.477 56.100 -0.007 0.000 0.898 52 R CB 1.906 32.200 30.300 -0.009 0.000 1.253 52 R HN 0.020 nan 8.270 nan 0.000 0.461 53 P HA 0.125 nan 4.420 nan 0.000 0.272 53 P C -0.644 176.743 177.300 0.144 0.000 1.230 53 P CA -0.125 63.141 63.100 0.277 0.000 0.788 53 P CB 0.577 32.359 31.700 0.136 0.000 0.949 54 L N 3.300 124.589 121.223 0.109 0.000 2.292 54 L HA 0.354 4.695 4.340 0.002 0.000 0.284 54 L C -1.919 174.974 176.870 0.038 0.000 1.065 54 L CA -2.084 52.804 54.840 0.081 0.000 0.806 54 L CB 0.822 42.940 42.059 0.099 0.000 1.175 54 L HN 0.217 nan 8.230 nan 0.000 0.431 55 P HA 0.119 nan 4.420 nan 0.000 0.275 55 P C 0.609 177.901 177.300 -0.013 0.000 1.228 55 P CA 0.096 63.200 63.100 0.007 0.000 0.786 55 P CB 1.044 32.749 31.700 0.009 0.000 0.927 56 G N 1.544 110.329 108.800 -0.025 0.000 2.179 56 G HA2 -0.271 3.690 3.960 0.002 0.000 0.257 56 G HA3 -0.271 3.690 3.960 0.002 0.000 0.257 56 G C 0.031 174.895 174.900 -0.061 0.000 1.010 56 G CA -0.005 45.070 45.100 -0.042 0.000 0.736 56 G HN 0.653 nan 8.290 nan 0.000 0.513 57 R N -0.877 119.588 120.500 -0.058 0.000 2.651 57 R HA 0.509 4.850 4.340 0.002 0.000 0.278 57 R C -0.181 176.074 176.300 -0.075 0.000 1.010 57 R CA -0.950 55.103 56.100 -0.078 0.000 0.896 57 R CB 1.561 31.810 30.300 -0.084 0.000 1.211 57 R HN 0.149 nan 8.270 nan 0.000 0.456 58 K N 2.192 122.539 120.400 -0.087 0.000 2.316 58 K HA 0.167 4.489 4.320 0.002 0.000 0.289 58 K C -0.758 175.770 176.600 -0.121 0.000 1.070 58 K CA -0.112 56.119 56.287 -0.094 0.000 0.928 58 K CB 0.493 32.939 32.500 -0.089 0.000 1.039 58 K HN 0.528 nan 8.250 nan 0.000 0.480 59 N N 5.594 124.207 118.700 -0.146 0.000 2.420 59 N HA 0.188 4.929 4.740 0.002 0.000 0.249 59 N C -0.832 174.496 175.510 -0.303 0.000 1.033 59 N CA -0.302 52.628 53.050 -0.201 0.000 0.944 59 N CB 0.920 39.281 38.487 -0.211 0.000 1.113 59 N HN 0.395 nan 8.380 nan 0.000 0.502 60 I N 3.683 124.086 120.570 -0.278 0.000 2.354 60 I HA 0.291 4.463 4.170 0.002 0.000 0.292 60 I C -0.349 175.548 176.117 -0.367 0.000 0.989 60 I CA -0.705 60.411 61.300 -0.306 0.000 1.188 60 I CB 1.335 39.226 38.000 -0.182 0.000 1.342 60 I HN 0.257 nan 8.210 nan 0.000 0.457 61 I N 7.165 127.407 120.570 -0.548 0.000 2.312 61 I HA 0.245 4.416 4.170 0.002 0.000 0.290 61 I C -0.300 175.691 176.117 -0.210 0.000 1.008 61 I CA -0.986 59.981 61.300 -0.555 0.000 1.226 61 I CB 1.043 38.264 38.000 -1.297 0.000 1.371 61 I HN 0.339 nan 8.210 nan 0.000 0.468 62 L N 6.873 128.062 121.223 -0.056 0.000 2.283 62 L HA 0.547 4.888 4.340 0.002 0.000 0.287 62 L C 0.151 177.092 176.870 0.119 0.000 1.073 62 L CA 0.635 55.517 54.840 0.071 0.000 0.822 62 L CB 0.497 42.633 42.059 0.127 0.000 1.186 62 L HN 0.742 nan 8.230 nan 0.000 0.436 63 S N 2.310 118.114 115.700 0.173 0.000 2.541 63 S HA 0.353 4.824 4.470 0.002 0.000 0.271 63 S C 0.412 175.100 174.600 0.147 0.000 1.133 63 S CA 0.017 58.337 58.200 0.199 0.000 0.876 63 S CB 1.651 65.050 63.200 0.331 0.000 1.105 63 S HN 0.623 nan 8.310 nan 0.000 0.470 64 S N 1.742 117.506 115.700 0.107 0.000 2.470 64 S HA 0.181 4.652 4.470 0.002 0.000 0.225 64 S C 0.531 175.154 174.600 0.038 0.000 1.006 64 S CA 0.601 58.842 58.200 0.068 0.000 0.934 64 S CB -0.292 62.944 63.200 0.059 0.000 0.778 64 S HN 0.761 nan 8.310 nan 0.000 0.517 65 Q N 1.425 121.240 119.800 0.025 0.000 2.205 65 Q HA 0.455 4.796 4.340 0.002 0.000 0.249 65 Q C -2.564 173.360 176.000 -0.126 0.000 0.948 65 Q CA -2.426 53.352 55.803 -0.042 0.000 0.895 65 Q CB 0.478 29.182 28.738 -0.056 0.000 1.249 65 Q HN 0.205 nan 8.270 nan 0.000 0.458 66 P HA 0.028 nan 4.420 nan 0.000 0.269 66 P C -0.516 176.402 177.300 -0.637 0.000 1.215 66 P CA -0.087 62.831 63.100 -0.302 0.000 0.780 66 P CB 0.368 31.936 31.700 -0.219 0.000 0.898 67 G N -0.095 108.041 108.800 -1.107 0.000 2.400 67 G HA2 0.475 4.436 3.960 0.002 0.000 0.301 67 G HA3 0.475 4.436 3.960 0.002 0.000 0.301 67 G C -0.023 174.227 174.900 -1.083 0.000 1.154 67 G CA -0.472 43.278 45.100 -2.249 0.000 0.852 67 G HN 0.520 nan 8.290 nan 0.000 0.511 68 T N -1.164 112.971 114.554 -0.698 0.000 3.256 68 T HA 0.399 4.750 4.350 0.002 0.000 0.249 68 T C -0.487 174.267 174.700 0.090 0.000 0.975 68 T CA -0.627 61.358 62.100 -0.193 0.000 1.011 68 T CB 0.174 68.981 68.868 -0.101 0.000 1.127 68 T HN 0.424 nan 8.240 nan 0.000 0.543 69 D N 0.243 120.759 120.400 0.194 0.000 2.521 69 D HA 0.143 4.785 4.640 0.002 0.000 0.195 69 D C -0.637 175.868 176.300 0.341 0.000 1.286 69 D CA -0.306 53.903 54.000 0.348 0.000 0.854 69 D CB 1.715 42.853 40.800 0.562 0.000 1.723 69 D HN -0.029 nan 8.370 nan 0.000 0.550 70 D N 1.930 122.444 120.400 0.190 0.000 2.349 70 D HA 0.066 4.707 4.640 0.002 0.000 0.224 70 D C 1.596 177.949 176.300 0.088 0.000 1.029 70 D CA 0.292 54.372 54.000 0.133 0.000 0.879 70 D CB 0.384 41.232 40.800 0.080 0.000 0.906 70 D HN 0.364 nan 8.370 nan 0.000 0.528 71 R N -0.005 120.550 120.500 0.091 0.000 2.276 71 R HA 0.044 4.385 4.340 0.002 0.000 0.203 71 R C 0.957 177.212 176.300 -0.076 0.000 1.017 71 R CA 0.268 56.391 56.100 0.038 0.000 1.010 71 R CB 0.444 30.803 30.300 0.099 0.000 0.900 71 R HN 0.101 nan 8.270 nan 0.000 0.469 72 V N -3.775 116.027 119.914 -0.188 0.000 3.155 72 V HA 0.516 4.637 4.120 0.002 0.000 0.313 72 V C -0.274 175.603 176.094 -0.362 0.000 1.162 72 V CA -0.992 61.058 62.300 -0.416 0.000 1.048 72 V CB 2.123 33.397 31.823 -0.915 0.000 1.092 72 V HN -0.211 nan 8.190 nan 0.000 0.447 73 T N 1.587 115.893 114.554 -0.414 0.000 2.767 73 T HA 0.524 4.875 4.350 0.002 0.000 0.284 73 T C -1.135 173.349 174.700 -0.359 0.000 0.973 73 T CA 0.310 62.269 62.100 -0.235 0.000 0.996 73 T CB 0.582 69.357 68.868 -0.156 0.000 0.927 73 T HN 0.675 nan 8.240 nan 0.000 0.456 74 W N 3.157 124.379 121.300 -0.130 0.000 2.478 74 W HA 0.607 5.269 4.660 0.002 0.000 0.318 74 W C -0.100 176.378 176.519 -0.069 0.000 1.062 74 W CA -0.704 56.570 57.345 -0.118 0.000 1.210 74 W CB 1.062 30.453 29.460 -0.114 0.000 1.325 74 W HN 0.559 nan 8.180 nan 0.000 0.496 75 V N -0.103 119.911 119.914 0.167 0.000 3.141 75 V HA 0.597 4.718 4.120 0.002 0.000 0.312 75 V C -0.073 176.093 176.094 0.119 0.000 1.157 75 V CA -1.408 60.958 62.300 0.109 0.000 1.041 75 V CB 2.499 34.360 31.823 0.063 0.000 1.071 75 V HN 0.664 nan 8.190 nan 0.000 0.441 76 K N 0.680 121.132 120.400 0.086 0.000 2.438 76 K HA 0.397 4.718 4.320 0.002 0.000 0.206 76 K C 0.234 176.871 176.600 0.062 0.000 1.081 76 K CA 0.607 56.941 56.287 0.078 0.000 1.053 76 K CB 1.024 33.559 32.500 0.057 0.000 0.908 76 K HN 0.967 nan 8.250 nan 0.000 0.556 77 S N -1.712 114.023 115.700 0.058 0.000 2.607 77 S HA 0.258 4.729 4.470 0.002 0.000 0.273 77 S C 0.897 175.522 174.600 0.043 0.000 1.148 77 S CA -0.913 57.308 58.200 0.036 0.000 0.833 77 S CB 1.655 64.864 63.200 0.016 0.000 1.130 77 S HN -0.207 nan 8.310 nan 0.000 0.470 78 V N 1.282 121.186 119.914 -0.018 0.000 2.343 78 V HA -0.154 3.967 4.120 0.002 0.000 0.247 78 V C 2.033 178.131 176.094 0.006 0.000 1.051 78 V CA 2.327 64.581 62.300 -0.076 0.000 1.036 78 V CB -0.797 30.813 31.823 -0.354 0.000 0.654 78 V HN 0.909 nan 8.190 nan 0.000 0.451 79 D N -0.652 119.740 120.400 -0.013 0.000 2.178 79 D HA -0.179 4.463 4.640 0.002 0.000 0.201 79 D C 2.148 178.474 176.300 0.044 0.000 0.980 79 D CA 1.209 55.218 54.000 0.015 0.000 0.842 79 D CB -0.018 40.782 40.800 0.000 0.000 0.948 79 D HN 0.577 nan 8.370 nan 0.000 0.472 80 E N 0.519 120.746 120.200 0.045 0.000 2.072 80 E HA -0.107 4.244 4.350 0.002 0.000 0.191 80 E C 2.043 178.680 176.600 0.061 0.000 0.985 80 E CA 0.718 57.147 56.400 0.047 0.000 0.801 80 E CB 0.108 29.835 29.700 0.045 0.000 0.750 80 E HN 0.128 nan 8.360 nan 0.000 0.452 81 A N 1.140 124.019 122.820 0.097 0.000 1.908 81 A HA -0.181 4.141 4.320 0.002 0.000 0.218 81 A C 2.127 179.773 177.584 0.102 0.000 1.181 81 A CA 1.223 53.327 52.037 0.112 0.000 0.627 81 A CB -0.578 18.567 19.000 0.242 0.000 0.818 81 A HN 0.303 nan 8.150 nan 0.000 0.445 82 I N -0.559 120.096 120.570 0.142 0.000 2.315 82 I HA -0.232 3.939 4.170 0.002 0.000 0.248 82 I C 2.930 179.082 176.117 0.059 0.000 1.117 82 I CA 0.934 62.303 61.300 0.116 0.000 1.404 82 I CB -0.309 37.777 38.000 0.143 0.000 1.071 82 I HN 0.375 nan 8.210 nan 0.000 0.419 83 A N 0.768 123.617 122.820 0.048 0.000 1.930 83 A HA -0.105 4.216 4.320 0.002 0.000 0.217 83 A C 2.511 180.105 177.584 0.017 0.000 1.175 83 A CA 1.561 53.615 52.037 0.028 0.000 0.627 83 A CB -0.691 18.324 19.000 0.025 0.000 0.815 83 A HN 0.412 nan 8.150 nan 0.000 0.443 84 A N -1.120 121.710 122.820 0.017 0.000 2.070 84 A HA -0.151 4.170 4.320 0.002 0.000 0.220 84 A C 2.102 179.679 177.584 -0.013 0.000 1.159 84 A CA 1.581 53.617 52.037 -0.001 0.000 0.656 84 A CB -1.153 17.842 19.000 -0.009 0.000 0.800 84 A HN 0.609 nan 8.150 nan 0.000 0.453 85 C N -1.779 117.516 119.300 -0.009 0.000 2.448 85 C HA 0.413 4.874 4.460 0.002 0.000 0.280 85 C C 1.857 176.837 174.990 -0.018 0.000 1.398 85 C CA 0.301 59.306 59.018 -0.022 0.000 1.774 85 C CB -1.643 26.085 27.740 -0.021 0.000 1.888 85 C HN 1.115 nan 8.230 nan 0.000 0.519 86 G N 0.610 109.405 108.800 -0.007 0.000 2.632 86 G HA2 -0.159 3.802 3.960 0.002 0.000 0.224 86 G HA3 -0.159 3.802 3.960 0.002 0.000 0.224 86 G C -1.131 173.767 174.900 -0.004 0.000 1.341 86 G CA -0.159 44.937 45.100 -0.007 0.000 0.880 86 G HN 0.316 nan 8.290 nan 0.000 0.566 87 D N 1.568 121.964 120.400 -0.006 0.000 2.494 87 D HA 0.454 5.095 4.640 0.002 0.000 0.217 87 D C 0.816 177.110 176.300 -0.010 0.000 1.153 87 D CA 0.667 54.664 54.000 -0.005 0.000 0.954 87 D CB 0.755 41.553 40.800 -0.003 0.000 1.034 87 D HN 1.011 nan 8.370 nan 0.000 0.518 88 V N 0.220 120.127 119.914 -0.011 0.000 3.113 88 V HA 0.600 4.721 4.120 0.002 0.000 0.316 88 V C -1.792 174.293 176.094 -0.015 0.000 1.125 88 V CA -1.465 60.824 62.300 -0.020 0.000 1.026 88 V CB 1.652 33.456 31.823 -0.032 0.000 1.080 88 V HN 0.014 nan 8.190 nan 0.000 0.444 89 P HA 0.209 nan 4.420 nan 0.000 0.224 89 P C 0.038 177.332 177.300 -0.009 0.000 1.157 89 P CA 0.807 63.900 63.100 -0.012 0.000 0.799 89 P CB 0.500 32.190 31.700 -0.017 0.000 0.809 90 E N -0.380 119.806 120.200 -0.024 0.000 2.321 90 E HA 0.440 4.791 4.350 0.002 0.000 0.281 90 E C -1.390 175.183 176.600 -0.046 0.000 0.910 90 E CA -0.629 55.759 56.400 -0.020 0.000 0.770 90 E CB 1.616 31.301 29.700 -0.025 0.000 1.225 90 E HN -0.139 nan 8.360 nan 0.000 0.417 91 I N 4.045 124.596 120.570 -0.032 0.000 2.377 91 I HA 0.324 4.495 4.170 0.002 0.000 0.293 91 I C -0.245 175.815 176.117 -0.096 0.000 0.987 91 I CA -0.726 60.534 61.300 -0.067 0.000 1.185 91 I CB 1.327 39.300 38.000 -0.045 0.000 1.341 91 I HN 0.404 nan 8.210 nan 0.000 0.455 92 M N 6.387 125.896 119.600 -0.152 0.000 2.180 92 M HA 0.385 4.866 4.480 0.002 0.000 0.350 92 M C -0.713 175.482 176.300 -0.174 0.000 1.125 92 M CA -0.748 54.445 55.300 -0.177 0.000 1.031 92 M CB 1.422 33.860 32.600 -0.270 0.000 1.623 92 M HN 0.135 nan 8.290 nan 0.000 0.451 93 V N 5.737 125.578 119.914 -0.123 0.000 2.350 93 V HA 0.331 4.453 4.120 0.002 0.000 0.276 93 V C 0.993 177.132 176.094 0.075 0.000 1.028 93 V CA -0.392 61.822 62.300 -0.143 0.000 0.860 93 V CB 1.101 32.798 31.823 -0.210 0.000 0.990 93 V HN 0.867 nan 8.190 nan 0.000 0.453 94 I N 2.330 122.904 120.570 0.006 0.000 3.891 94 I HA 0.724 4.895 4.170 0.002 0.000 0.331 94 I C 0.810 176.861 176.117 -0.109 0.000 1.406 94 I CA 0.226 61.599 61.300 0.123 0.000 1.139 94 I CB -0.254 37.871 38.000 0.208 0.000 1.056 94 I HN 0.753 nan 8.210 nan 0.000 0.399 95 G N 0.774 109.177 108.800 -0.662 0.000 2.698 95 G HA2 -0.054 3.907 3.960 0.002 0.000 0.225 95 G HA3 -0.054 3.907 3.960 0.002 0.000 0.225 95 G C 0.101 174.740 174.900 -0.434 0.000 1.345 95 G CA -0.550 43.803 45.100 -1.244 0.000 0.871 95 G HN 0.718 nan 8.290 nan 0.000 0.540 96 G N -1.050 107.594 108.800 -0.259 0.000 2.485 96 G HA2 0.565 4.526 3.960 0.002 0.000 0.260 96 G HA3 0.565 4.526 3.960 0.002 0.000 0.260 96 G C 1.709 176.472 174.900 -0.229 0.000 1.459 96 G CA 1.109 46.062 45.100 -0.246 0.000 1.060 96 G HN 1.991 nan 8.290 nan 0.000 0.546 97 G N -0.399 108.423 108.800 0.036 0.000 2.599 97 G HA2 -0.276 3.686 3.960 0.002 0.000 0.219 97 G HA3 -0.276 3.686 3.960 0.002 0.000 0.219 97 G C 1.907 176.883 174.900 0.127 0.000 1.193 97 G CA 1.134 46.334 45.100 0.167 0.000 0.778 97 G HN 0.401 nan 8.290 nan 0.000 0.589 98 R N -0.101 120.443 120.500 0.073 0.000 2.105 98 R HA -0.016 4.325 4.340 0.002 0.000 0.239 98 R C 2.779 179.144 176.300 0.109 0.000 1.135 98 R CA 1.010 57.158 56.100 0.081 0.000 0.967 98 R CB -0.904 29.438 30.300 0.071 0.000 0.861 98 R HN 0.365 nan 8.270 nan 0.000 0.442 99 V N 0.149 120.113 119.914 0.084 0.000 2.358 99 V HA -0.237 3.884 4.120 0.002 0.000 0.246 99 V C 1.944 178.195 176.094 0.263 0.000 1.047 99 V CA 1.415 63.812 62.300 0.162 0.000 1.035 99 V CB -0.561 31.279 31.823 0.029 0.000 0.658 99 V HN 0.189 nan 8.190 nan 0.000 0.452 100 Y N 1.106 121.503 120.300 0.161 0.000 2.145 100 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 100 Y C 2.576 178.508 175.900 0.053 0.000 1.145 100 Y CA 1.366 59.528 58.100 0.103 0.000 1.148 100 Y CB -0.707 37.753 38.460 0.000 0.000 0.981 100 Y HN 0.410 nan 8.280 nan 0.000 0.507 101 E N -0.324 119.990 120.200 0.190 0.000 2.085 101 E HA -0.277 4.074 4.350 0.002 0.000 0.194 101 E C 2.075 178.729 176.600 0.089 0.000 0.994 101 E CA 1.489 57.943 56.400 0.091 0.000 0.801 101 E CB -0.329 29.407 29.700 0.061 0.000 0.743 101 E HN 0.597 nan 8.360 nan 0.000 0.453 102 Q N -0.503 119.350 119.800 0.089 0.000 2.224 102 Q HA -0.106 4.236 4.340 0.002 0.000 0.203 102 Q C 1.609 177.544 176.000 -0.109 0.000 0.970 102 Q CA 1.084 56.861 55.803 -0.043 0.000 0.865 102 Q CB 0.020 28.677 28.738 -0.135 0.000 0.922 102 Q HN 0.258 nan 8.270 nan 0.000 0.445 103 F N -0.868 119.138 119.950 0.092 0.000 2.619 103 F HA -0.006 4.522 4.527 0.002 0.000 0.293 103 F C 1.715 177.590 175.800 0.125 0.000 1.119 103 F CA -0.105 57.958 58.000 0.106 0.000 1.445 103 F CB -0.023 39.050 39.000 0.122 0.000 1.119 103 F HN 0.053 nan 8.300 nan 0.000 0.573 104 L N 2.260 123.644 121.223 0.269 0.000 2.021 104 L HA -0.163 4.179 4.340 0.002 0.000 0.215 104 L C -0.748 176.270 176.870 0.247 0.000 1.074 104 L CA 2.326 57.305 54.840 0.232 0.000 0.760 104 L CB -1.853 40.285 42.059 0.131 0.000 0.889 104 L HN -0.083 nan 8.230 nan 0.000 0.433 105 P HA -0.147 nan 4.420 nan 0.000 0.226 105 P C 0.834 178.207 177.300 0.122 0.000 1.146 105 P CA 1.518 64.699 63.100 0.134 0.000 0.773 105 P CB -0.081 31.662 31.700 0.072 0.000 0.772 106 K N -1.721 118.771 120.400 0.153 0.000 2.380 106 K HA 0.305 4.627 4.320 0.002 0.000 0.198 106 K C 0.887 177.599 176.600 0.187 0.000 1.070 106 K CA -0.173 56.199 56.287 0.141 0.000 1.040 106 K CB 0.620 33.205 32.500 0.142 0.000 0.903 106 K HN 0.007 nan 8.250 nan 0.000 0.549 107 A N 1.337 124.313 122.820 0.260 0.000 2.425 107 A HA 0.057 4.378 4.320 0.002 0.000 0.242 107 A C 0.737 178.502 177.584 0.301 0.000 1.077 107 A CA 0.138 52.355 52.037 0.300 0.000 0.781 107 A CB 0.452 19.670 19.000 0.364 0.000 1.020 107 A HN 0.086 nan 8.150 nan 0.000 0.494 108 Q N -0.326 119.634 119.800 0.267 0.000 2.245 108 Q HA 0.232 4.573 4.340 0.002 0.000 0.236 108 Q C -0.204 175.986 176.000 0.317 0.000 0.842 108 Q CA 0.615 56.536 55.803 0.197 0.000 0.945 108 Q CB 0.703 29.502 28.738 0.102 0.000 1.122 108 Q HN 0.741 nan 8.270 nan 0.000 0.506 109 K N 0.008 120.632 120.400 0.374 0.000 2.551 109 K HA 0.581 4.902 4.320 0.002 0.000 0.269 109 K C -1.701 175.001 176.600 0.170 0.000 0.949 109 K CA -0.367 56.094 56.287 0.291 0.000 0.849 109 K CB 1.727 34.318 32.500 0.151 0.000 1.411 109 K HN -0.113 nan 8.250 nan 0.000 0.432 110 L N 3.315 124.516 121.223 -0.036 0.000 2.410 110 L HA 0.505 4.846 4.340 0.002 0.000 0.270 110 L C -1.374 175.452 176.870 -0.075 0.000 0.983 110 L CA -0.976 53.803 54.840 -0.101 0.000 0.822 110 L CB 1.470 43.261 42.059 -0.447 0.000 1.285 110 L HN 0.584 nan 8.230 nan 0.000 0.409 111 Y N 4.034 124.319 120.300 -0.026 0.000 2.402 111 Y HA 0.600 5.151 4.550 0.002 0.000 0.332 111 Y C -0.243 175.708 175.900 0.085 0.000 0.960 111 Y CA -0.594 57.575 58.100 0.115 0.000 1.228 111 Y CB 1.077 39.602 38.460 0.107 0.000 1.120 111 Y HN 0.299 nan 8.280 nan 0.000 0.491 112 L N 2.685 124.010 121.223 0.170 0.000 2.362 112 L HA 0.706 5.047 4.340 0.002 0.000 0.271 112 L C -0.264 176.585 176.870 -0.036 0.000 1.002 112 L CA -0.876 53.908 54.840 -0.093 0.000 0.818 112 L CB 2.211 43.992 42.059 -0.464 0.000 1.298 112 L HN 0.369 nan 8.230 nan 0.000 0.420 113 T N 0.793 115.277 114.554 -0.116 0.000 2.821 113 T HA 0.328 4.679 4.350 0.002 0.000 0.307 113 T C -0.408 174.102 174.700 -0.315 0.000 1.034 113 T CA -0.474 61.569 62.100 -0.095 0.000 0.953 113 T CB -0.025 68.856 68.868 0.022 0.000 0.968 113 T HN 0.329 nan 8.240 nan 0.000 0.462 114 H N 3.858 122.856 119.070 -0.120 0.000 2.782 114 H HA 0.334 4.891 4.556 0.002 0.000 0.285 114 H C 0.057 175.285 175.328 -0.167 0.000 1.093 114 H CA -0.181 55.794 56.048 -0.122 0.000 1.410 114 H CB 0.710 30.434 29.762 -0.064 0.000 1.439 114 H HN 0.493 nan 8.280 nan 0.000 0.469 115 I N 2.538 123.007 120.570 -0.168 0.000 2.359 115 I HA -0.031 4.140 4.170 0.002 0.000 0.294 115 I C 0.726 176.780 176.117 -0.106 0.000 0.987 115 I CA -0.697 60.442 61.300 -0.267 0.000 1.225 115 I CB 1.295 38.841 38.000 -0.758 0.000 1.366 115 I HN 0.428 nan 8.210 nan 0.000 0.466 116 D N 6.700 127.095 120.400 -0.008 0.000 2.541 116 D HA 0.377 5.018 4.640 0.002 0.000 0.231 116 D C -0.566 175.817 176.300 0.138 0.000 1.163 116 D CA 0.302 54.352 54.000 0.083 0.000 1.077 116 D CB -0.002 40.877 40.800 0.132 0.000 1.110 116 D HN 0.635 nan 8.370 nan 0.000 0.499 117 A N 3.228 126.098 122.820 0.084 0.000 2.532 117 A HA 0.419 4.740 4.320 0.002 0.000 0.296 117 A C -0.653 177.007 177.584 0.127 0.000 1.058 117 A CA -0.894 51.223 52.037 0.134 0.000 0.729 117 A CB 1.071 20.106 19.000 0.058 0.000 1.285 117 A HN 0.322 nan 8.150 nan 0.000 0.396 118 E N 0.772 121.052 120.200 0.133 0.000 2.197 118 E HA 0.536 4.887 4.350 0.002 0.000 0.281 118 E C -0.541 176.127 176.600 0.113 0.000 0.995 118 E CA -0.766 55.700 56.400 0.111 0.000 0.808 118 E CB 2.358 32.112 29.700 0.090 0.000 1.093 118 E HN 1.073 nan 8.360 nan 0.000 0.394 119 V N 0.569 120.544 119.914 0.101 0.000 2.891 119 V HA 0.317 4.438 4.120 0.002 0.000 0.304 119 V C -1.000 175.127 176.094 0.056 0.000 1.171 119 V CA -0.918 61.427 62.300 0.075 0.000 0.943 119 V CB 2.119 33.985 31.823 0.071 0.000 1.037 119 V HN 0.675 nan 8.190 nan 0.000 0.427 120 E N 2.678 122.900 120.200 0.037 0.000 2.223 120 E HA 0.665 5.016 4.350 0.002 0.000 0.282 120 E C -0.081 176.524 176.600 0.009 0.000 1.046 120 E CA 0.495 56.915 56.400 0.033 0.000 0.857 120 E CB 1.341 31.060 29.700 0.031 0.000 1.055 120 E HN 1.275 nan 8.360 nan 0.000 0.409 121 G N 3.343 112.144 108.800 0.003 0.000 2.718 121 G HA2 0.077 4.039 3.960 0.002 0.000 0.295 121 G HA3 0.077 4.039 3.960 0.002 0.000 0.295 121 G C 0.148 175.025 174.900 -0.037 0.000 1.421 121 G CA -0.572 44.507 45.100 -0.034 0.000 0.902 121 G HN 0.492 nan 8.290 nan 0.000 0.501 122 D N -0.456 119.927 120.400 -0.028 0.000 2.123 122 D HA -0.030 4.611 4.640 0.002 0.000 0.196 122 D C 1.748 178.045 176.300 -0.005 0.000 0.992 122 D CA 2.218 56.218 54.000 0.000 0.000 0.833 122 D CB 0.307 41.100 40.800 -0.011 0.000 0.954 122 D HN 0.604 nan 8.370 nan 0.000 0.455 123 T N -2.903 111.592 114.554 -0.098 0.000 2.930 123 T HA 0.509 4.860 4.350 0.002 0.000 0.290 123 T C -0.518 173.935 174.700 -0.410 0.000 1.052 123 T CA -0.972 61.070 62.100 -0.096 0.000 1.017 123 T CB 1.923 70.811 68.868 0.032 0.000 1.137 123 T HN 0.030 nan 8.240 nan 0.000 0.511 124 H N -0.150 119.003 119.070 0.137 0.000 2.821 124 H HA 0.407 4.964 4.556 0.002 0.000 0.373 124 H C -1.167 174.293 175.328 0.220 0.000 1.165 124 H CA -0.698 55.458 56.048 0.179 0.000 1.154 124 H CB 1.894 31.741 29.762 0.141 0.000 1.765 124 H HN 0.620 nan 8.280 nan 0.000 0.549 125 F N 4.101 124.193 119.950 0.236 0.000 2.506 125 F HA 0.142 4.671 4.527 0.002 0.000 0.351 125 F C -1.925 173.986 175.800 0.186 0.000 1.136 125 F CA -1.631 56.456 58.000 0.145 0.000 1.298 125 F CB 0.562 39.584 39.000 0.036 0.000 1.145 125 F HN 0.293 nan 8.300 nan 0.000 0.593 126 P HA -0.021 nan 4.420 nan 0.000 0.269 126 P C -1.164 176.145 177.300 0.015 0.000 1.209 126 P CA -0.085 62.913 63.100 -0.171 0.000 0.776 126 P CB 0.484 32.044 31.700 -0.233 0.000 0.876 127 D N 1.846 122.287 120.400 0.067 0.000 2.338 127 D HA 0.115 4.756 4.640 0.002 0.000 0.255 127 D C -0.571 175.805 176.300 0.127 0.000 1.237 127 D CA 0.047 54.095 54.000 0.081 0.000 0.883 127 D CB -0.432 40.377 40.800 0.016 0.000 1.087 127 D HN 0.204 nan 8.370 nan 0.000 0.485 128 Y N 0.635 120.983 120.300 0.080 0.000 2.457 128 Y HA 0.496 5.047 4.550 0.002 0.000 0.333 128 Y C 0.168 176.169 175.900 0.168 0.000 1.119 128 Y CA -1.536 56.640 58.100 0.125 0.000 1.143 128 Y CB 0.600 39.098 38.460 0.063 0.000 1.230 128 Y HN 0.200 nan 8.280 nan 0.000 0.469 129 E N 4.322 124.709 120.200 0.311 0.000 2.070 129 E HA 0.174 4.525 4.350 0.002 0.000 0.282 129 E C -1.840 175.001 176.600 0.402 0.000 1.104 129 E CA -2.132 54.407 56.400 0.233 0.000 0.876 129 E CB 0.788 30.600 29.700 0.187 0.000 1.055 129 E HN 0.535 nan 8.360 nan 0.000 0.401 130 P HA -0.159 nan 4.420 nan 0.000 0.219 130 P C 0.189 177.637 177.300 0.247 0.000 1.146 130 P CA 0.969 64.214 63.100 0.243 0.000 0.808 130 P CB 0.307 32.053 31.700 0.076 0.000 0.779 131 D N -0.865 119.638 120.400 0.171 0.000 2.269 131 D HA -0.089 4.552 4.640 0.002 0.000 0.208 131 D C 1.075 177.436 176.300 0.102 0.000 0.963 131 D CA 0.943 55.011 54.000 0.113 0.000 0.864 131 D CB -0.552 40.289 40.800 0.067 0.000 0.936 131 D HN 0.172 nan 8.370 nan 0.000 0.505 132 D N -1.182 119.301 120.400 0.137 0.000 2.349 132 D HA 0.026 4.667 4.640 0.002 0.000 0.215 132 D C -0.181 175.954 176.300 -0.275 0.000 1.016 132 D CA 0.195 54.153 54.000 -0.070 0.000 0.870 132 D CB 0.138 40.870 40.800 -0.113 0.000 0.917 132 D HN 0.244 nan 8.370 nan 0.000 0.524 133 W N 1.049 122.426 121.300 0.128 0.000 2.785 133 W HA 0.335 4.996 4.660 0.002 0.000 0.333 133 W C 0.004 176.585 176.519 0.103 0.000 1.062 133 W CA -0.986 56.432 57.345 0.121 0.000 1.233 133 W CB 1.391 30.961 29.460 0.183 0.000 1.413 133 W HN -0.343 nan 8.180 nan 0.000 0.489 134 E N 1.727 122.111 120.200 0.308 0.000 2.174 134 E HA 0.297 4.648 4.350 0.002 0.000 0.282 134 E C -0.406 176.319 176.600 0.208 0.000 0.992 134 E CA -0.368 56.155 56.400 0.205 0.000 0.803 134 E CB 1.302 31.076 29.700 0.122 0.000 1.090 134 E HN 0.254 nan 8.360 nan 0.000 0.396 135 S N 3.951 119.753 115.700 0.169 0.000 2.414 135 S HA 0.073 4.544 4.470 0.002 0.000 0.290 135 S C 0.659 175.337 174.600 0.131 0.000 1.160 135 S CA -0.480 57.810 58.200 0.149 0.000 1.069 135 S CB 0.241 63.510 63.200 0.116 0.000 1.012 135 S HN 0.516 nan 8.310 nan 0.000 0.510 136 V N 3.623 123.628 119.914 0.153 0.000 3.542 136 V HA 0.588 4.710 4.120 0.002 0.000 0.296 136 V C -0.233 176.006 176.094 0.241 0.000 1.364 136 V CA -0.275 62.117 62.300 0.152 0.000 1.118 136 V CB -1.097 30.803 31.823 0.129 0.000 0.972 136 V HN 0.715 nan 8.190 nan 0.000 0.430 137 F N 0.640 120.635 119.950 0.076 0.000 2.672 137 F HA 0.729 5.256 4.527 0.001 0.000 0.311 137 F C -0.960 174.907 175.800 0.111 0.000 1.113 137 F CA 0.150 58.210 58.000 0.100 0.000 0.996 137 F CB 1.583 40.665 39.000 0.137 0.000 1.286 137 F HN 0.132 nan 8.300 nan 0.000 0.441 138 S N 4.467 119.747 115.700 -0.700 0.000 2.560 138 S HA 0.584 5.055 4.470 0.002 0.000 0.283 138 S C -1.961 172.232 174.600 -0.679 0.000 1.141 138 S CA -0.441 57.496 58.200 -0.439 0.000 0.902 138 S CB 1.714 64.818 63.200 -0.159 0.000 1.104 138 S HN 1.064 nan 8.310 nan 0.000 0.454 139 E N 3.367 123.350 120.200 -0.361 0.000 2.454 139 E HA 0.315 4.666 4.350 0.002 0.000 0.315 139 E C -1.748 174.649 176.600 -0.338 0.000 0.907 139 E CA -0.597 55.616 56.400 -0.312 0.000 0.797 139 E CB 0.759 30.356 29.700 -0.170 0.000 1.396 139 E HN 0.580 nan 8.360 nan 0.000 0.389 140 F N 4.509 124.121 119.950 -0.563 0.000 2.389 140 F HA 0.422 4.950 4.527 0.002 0.000 0.337 140 F C -0.535 174.678 175.800 -0.979 0.000 1.112 140 F CA 0.288 57.923 58.000 -0.608 0.000 1.192 140 F CB 0.652 39.409 39.000 -0.405 0.000 1.185 140 F HN 0.458 nan 8.300 nan 0.000 0.552 141 H N 3.583 121.630 119.070 -1.705 0.000 2.894 141 H HA 0.217 4.775 4.556 0.002 0.000 0.367 141 H C -0.994 173.429 175.328 -1.510 0.000 1.144 141 H CA -0.907 54.303 56.048 -1.396 0.000 1.180 141 H CB 1.739 30.587 29.762 -1.523 0.000 1.758 141 H HN 0.560 nan 8.280 nan 0.000 0.541 142 D N 0.725 120.696 120.400 -0.716 0.000 2.377 142 D HA 0.343 4.984 4.640 0.002 0.000 0.245 142 D C 0.541 176.695 176.300 -0.243 0.000 1.196 142 D CA -0.267 53.481 54.000 -0.419 0.000 0.962 142 D CB 1.601 42.308 40.800 -0.155 0.000 1.127 142 D HN 0.586 nan 8.370 nan 0.000 0.471 143 A N 0.652 123.409 122.820 -0.105 0.000 2.292 143 A HA 0.432 4.753 4.320 0.002 0.000 0.265 143 A C 0.092 177.680 177.584 0.007 0.000 1.133 143 A CA 0.063 52.101 52.037 0.002 0.000 0.807 143 A CB 0.394 19.398 19.000 0.008 0.000 1.102 143 A HN 0.742 nan 8.150 nan 0.000 0.502 144 D N -3.761 116.660 120.400 0.035 0.000 3.145 144 D HA 0.441 5.082 4.640 0.002 0.000 0.345 144 D C 0.451 176.767 176.300 0.028 0.000 1.391 144 D CA 0.148 54.164 54.000 0.026 0.000 0.930 144 D CB 0.302 41.122 40.800 0.033 0.000 1.451 144 D HN 0.613 nan 8.370 nan 0.000 0.555 145 A N -0.975 121.860 122.820 0.025 0.000 2.019 145 A HA -0.121 4.200 4.320 0.002 0.000 0.219 145 A C 1.707 179.309 177.584 0.029 0.000 1.164 145 A CA 1.610 53.661 52.037 0.022 0.000 0.644 145 A CB -0.614 18.398 19.000 0.020 0.000 0.805 145 A HN 0.458 nan 8.150 nan 0.000 0.449 146 Q N -0.390 119.432 119.800 0.036 0.000 2.390 146 Q HA 0.087 4.428 4.340 0.002 0.000 0.216 146 Q C -0.347 175.680 176.000 0.045 0.000 0.916 146 Q CA 0.193 56.018 55.803 0.037 0.000 0.911 146 Q CB -0.027 28.733 28.738 0.036 0.000 1.035 146 Q HN 0.580 nan 8.270 nan 0.000 0.541 147 N N 2.016 120.752 118.700 0.059 0.000 2.457 147 N HA 0.064 4.805 4.740 0.002 0.000 0.250 147 N C 0.754 176.324 175.510 0.100 0.000 0.982 147 N CA 0.125 53.221 53.050 0.077 0.000 0.941 147 N CB 1.680 40.236 38.487 0.116 0.000 1.120 147 N HN 0.123 nan 8.380 nan 0.000 0.505 148 S N 1.574 117.354 115.700 0.132 0.000 2.400 148 S HA -0.131 4.340 4.470 0.002 0.000 0.232 148 S C 0.347 174.959 174.600 0.020 0.000 1.025 148 S CA 1.073 59.350 58.200 0.127 0.000 0.993 148 S CB -0.174 63.162 63.200 0.228 0.000 0.808 148 S HN 0.633 nan 8.310 nan 0.000 0.478 149 H N 0.343 119.455 119.070 0.070 0.000 2.941 149 H HA 0.669 5.226 4.556 0.002 0.000 0.344 149 H C -0.292 175.082 175.328 0.075 0.000 1.235 149 H CA -0.424 55.658 56.048 0.056 0.000 1.149 149 H CB 1.367 31.152 29.762 0.038 0.000 1.885 149 H HN 0.263 nan 8.280 nan 0.000 0.558 150 S N 0.586 116.373 115.700 0.145 0.000 2.617 150 S HA 0.564 5.036 4.470 0.002 0.000 0.269 150 S C -0.927 173.663 174.600 -0.018 0.000 1.292 150 S CA -0.375 57.780 58.200 -0.074 0.000 1.010 150 S CB 0.291 63.417 63.200 -0.123 0.000 0.944 150 S HN 0.659 nan 8.310 nan 0.000 0.536 151 Y N -1.853 118.212 120.300 -0.393 0.000 2.677 151 Y HA 0.722 5.274 4.550 0.002 0.000 0.334 151 Y C -1.090 174.545 175.900 -0.442 0.000 1.196 151 Y CA -1.574 56.295 58.100 -0.385 0.000 1.059 151 Y CB 0.614 38.774 38.460 -0.500 0.000 1.315 151 Y HN 0.860 nan 8.280 nan 0.000 0.455 152 C N 3.043 122.210 119.300 -0.222 0.000 2.516 152 C HA 0.751 5.212 4.460 0.002 0.000 0.338 152 C C -1.431 173.453 174.990 -0.177 0.000 1.132 152 C CA -0.789 58.102 59.018 -0.212 0.000 1.310 152 C CB -0.683 27.096 27.740 0.065 0.000 1.898 152 C HN 0.631 nan 8.230 nan 0.000 0.452 153 F N 3.789 123.731 119.950 -0.015 0.000 2.396 153 F HA 0.621 5.149 4.527 0.002 0.000 0.343 153 F C 0.476 176.340 175.800 0.106 0.000 1.104 153 F CA -0.084 57.804 58.000 -0.186 0.000 1.161 153 F CB 0.862 39.498 39.000 -0.608 0.000 1.146 153 F HN 0.612 nan 8.300 nan 0.000 0.522 154 E N 2.849 123.299 120.200 0.416 0.000 2.356 154 E HA 0.691 5.042 4.350 0.002 0.000 0.275 154 E C -1.770 175.069 176.600 0.398 0.000 0.904 154 E CA -0.641 56.005 56.400 0.410 0.000 0.757 154 E CB 2.052 31.943 29.700 0.318 0.000 1.232 154 E HN 0.568 nan 8.360 nan 0.000 0.442 155 I N 4.278 125.054 120.570 0.344 0.000 2.499 155 I HA 0.364 4.535 4.170 0.002 0.000 0.288 155 I C -0.926 175.244 176.117 0.087 0.000 1.048 155 I CA -0.536 60.816 61.300 0.086 0.000 1.062 155 I CB 1.433 39.395 38.000 -0.063 0.000 1.238 155 I HN 0.365 nan 8.210 nan 0.000 0.426 156 L N 5.743 126.984 121.223 0.029 0.000 2.341 156 L HA 0.640 4.982 4.340 0.002 0.000 0.267 156 L C -0.598 176.424 176.870 0.254 0.000 1.009 156 L CA -0.724 54.212 54.840 0.159 0.000 0.819 156 L CB 2.086 44.233 42.059 0.145 0.000 1.323 156 L HN 0.508 nan 8.230 nan 0.000 0.425 157 E N 1.256 121.657 120.200 0.336 0.000 2.248 157 E HA 0.381 4.732 4.350 0.002 0.000 0.267 157 E C -1.097 175.627 176.600 0.207 0.000 0.877 157 E CA -0.986 55.583 56.400 0.281 0.000 0.759 157 E CB 2.834 32.605 29.700 0.117 0.000 1.182 157 E HN 0.368 nan 8.360 nan 0.000 0.418 158 R N 2.559 122.978 120.500 -0.135 0.000 2.570 158 R HA 0.072 4.414 4.340 0.002 0.000 0.277 158 R C 0.013 176.106 176.300 -0.344 0.000 1.039 158 R CA 0.487 56.142 56.100 -0.741 0.000 1.065 158 R CB 0.459 30.270 30.300 -0.815 0.000 0.964 158 R HN 0.480 nan 8.270 nan 0.000 0.428 159 R N 0.000 120.315 120.500 -0.309 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.011 56.100 -0.148 0.000 0.921 159 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535