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 2o74_1_D DATA FIRST_RESID 2 DATA SEQUENCE DINVVNALAY EDFVKLFGNV VEKCPLISAA IWSYRPFKDL ADIEARISEF DATA SEQUENCE IHSLPDSGKE GILRCHPDLA GRDLQSGTLT PESQEEQSQA GMTTLDSAEI DATA SEQUENCE VHMYRLNSEY KERFGFPFVI CARLNNKADI VRQLSERLKN RRTAELECAI DATA SEQUENCE EEVKKICSLR LHSI 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.358 176.300 0.097 0.000 2.045 2 D CA 0.000 54.040 54.000 0.066 0.000 0.868 2 D CB 0.000 40.834 40.800 0.057 0.000 0.688 3 I N 4.167 124.795 120.570 0.096 0.000 2.361 3 I HA -0.118 4.052 4.170 0.001 0.000 0.251 3 I C 1.511 177.711 176.117 0.138 0.000 1.133 3 I CA 1.701 63.079 61.300 0.130 0.000 1.413 3 I CB -0.345 37.721 38.000 0.111 0.000 1.073 3 I HN 0.426 nan 8.210 nan 0.000 0.424 4 N N -0.882 117.877 118.700 0.098 0.000 2.188 4 N HA -0.137 4.604 4.740 0.001 0.000 0.184 4 N C 1.849 177.419 175.510 0.100 0.000 1.018 4 N CA 1.396 54.496 53.050 0.083 0.000 0.858 4 N CB -0.057 38.463 38.487 0.056 0.000 0.989 4 N HN 0.202 nan 8.380 nan 0.000 0.426 5 V N 0.304 120.282 119.914 0.107 0.000 2.358 5 V HA -0.167 3.953 4.120 0.001 0.000 0.246 5 V C 2.157 178.362 176.094 0.185 0.000 1.047 5 V CA 1.192 63.563 62.300 0.118 0.000 1.035 5 V CB -0.375 31.505 31.823 0.095 0.000 0.658 5 V HN 0.143 nan 8.190 nan 0.000 0.452 6 V N 0.654 120.710 119.914 0.237 0.000 2.287 6 V HA -0.263 3.857 4.120 0.001 0.000 0.248 6 V C 2.287 178.626 176.094 0.408 0.000 1.053 6 V CA 2.217 64.750 62.300 0.388 0.000 1.027 6 V CB -0.878 31.199 31.823 0.424 0.000 0.646 6 V HN 0.567 nan 8.190 nan 0.000 0.447 7 N N 0.336 119.199 118.700 0.272 0.000 2.364 7 N HA -0.092 4.649 4.740 0.001 0.000 0.183 7 N C 1.549 177.117 175.510 0.097 0.000 1.022 7 N CA 1.445 54.577 53.050 0.135 0.000 0.883 7 N CB -0.281 38.231 38.487 0.041 0.000 0.965 7 N HN 0.545 nan 8.380 nan 0.000 0.438 8 A N -0.186 122.722 122.820 0.148 0.000 2.238 8 A HA 0.135 4.455 4.320 0.001 0.000 0.210 8 A C 0.467 178.165 177.584 0.190 0.000 1.179 8 A CA -0.206 51.907 52.037 0.126 0.000 0.827 8 A CB 0.084 19.140 19.000 0.095 0.000 0.856 8 A HN 0.035 nan 8.150 nan 0.000 0.488 9 L N 0.971 122.369 121.223 0.291 0.000 2.499 9 L HA 0.305 4.645 4.340 0.001 0.000 0.273 9 L C 1.009 178.124 176.870 0.408 0.000 1.195 9 L CA -0.235 54.809 54.840 0.341 0.000 0.882 9 L CB -0.221 42.138 42.059 0.499 0.000 1.133 9 L HN 0.330 nan 8.230 nan 0.000 0.483 10 A N 4.459 127.398 122.820 0.197 0.000 2.466 10 A HA 0.085 4.405 4.320 0.001 0.000 0.238 10 A C 1.022 178.468 177.584 -0.229 0.000 1.074 10 A CA 0.303 52.357 52.037 0.029 0.000 0.774 10 A CB -0.306 18.602 19.000 -0.153 0.000 1.015 10 A HN 0.828 nan 8.150 nan 0.000 0.498 11 Y N -0.404 119.444 120.300 -0.754 0.000 2.207 11 Y HA -0.196 4.355 4.550 0.001 0.000 0.287 11 Y C 1.661 177.286 175.900 -0.459 0.000 1.156 11 Y CA 1.761 59.078 58.100 -1.305 0.000 1.182 11 Y CB -0.575 36.761 38.460 -1.874 0.000 0.979 11 Y HN 0.765 nan 8.280 nan 0.000 0.521 12 E N 0.641 120.455 120.200 -0.642 0.000 2.085 12 E HA -0.198 4.152 4.350 0.001 0.000 0.194 12 E C 1.615 178.154 176.600 -0.102 0.000 0.994 12 E CA 1.460 57.697 56.400 -0.272 0.000 0.801 12 E CB -0.178 29.309 29.700 -0.354 0.000 0.743 12 E HN 0.614 nan 8.360 nan 0.000 0.453 13 D N -0.044 120.304 120.400 -0.086 0.000 2.162 13 D HA -0.106 4.535 4.640 0.001 0.000 0.203 13 D C 1.675 178.035 176.300 0.100 0.000 0.967 13 D CA 0.516 54.518 54.000 0.002 0.000 0.840 13 D CB -0.267 40.543 40.800 0.017 0.000 0.972 13 D HN 0.086 nan 8.370 nan 0.000 0.482 14 F N 1.617 121.600 119.950 0.055 0.000 2.095 14 F HA -0.236 4.292 4.527 0.001 0.000 0.298 14 F C 2.243 178.176 175.800 0.223 0.000 1.104 14 F CA 1.114 59.264 58.000 0.250 0.000 1.232 14 F CB -0.041 39.148 39.000 0.315 0.000 0.987 14 F HN -0.233 nan 8.300 nan 0.000 0.475 15 V N 0.307 120.373 119.914 0.253 0.000 2.427 15 V HA -0.291 3.830 4.120 0.001 0.000 0.248 15 V C 2.258 178.365 176.094 0.022 0.000 1.051 15 V CA 2.042 64.428 62.300 0.142 0.000 1.048 15 V CB -0.644 31.253 31.823 0.124 0.000 0.666 15 V HN 0.264 nan 8.190 nan 0.000 0.456 16 K N -0.453 119.939 120.400 -0.014 0.000 2.097 16 K HA -0.169 4.152 4.320 0.001 0.000 0.206 16 K C 2.057 178.571 176.600 -0.144 0.000 1.049 16 K CA 1.353 57.600 56.287 -0.066 0.000 0.933 16 K CB -0.259 32.203 32.500 -0.064 0.000 0.717 16 K HN 0.284 nan 8.250 nan 0.000 0.442 17 L N -0.395 120.686 121.223 -0.237 0.000 2.068 17 L HA 0.002 4.342 4.340 0.001 0.000 0.204 17 L C 1.257 177.746 176.870 -0.636 0.000 1.076 17 L CA 1.745 56.286 54.840 -0.499 0.000 0.753 17 L CB -0.084 41.539 42.059 -0.727 0.000 0.910 17 L HN 0.006 nan 8.230 nan 0.000 0.439 18 F N -0.849 118.921 119.950 -0.300 0.000 2.678 18 F HA 0.368 4.896 4.527 0.001 0.000 0.305 18 F C 2.141 177.833 175.800 -0.180 0.000 1.090 18 F CA 0.280 58.097 58.000 -0.304 0.000 1.272 18 F CB -0.588 38.082 39.000 -0.550 0.000 1.060 18 F HN 0.070 nan 8.300 nan 0.000 0.576 19 G N -0.220 108.577 108.800 -0.006 0.000 2.498 19 G HA2 -0.256 3.705 3.960 0.001 0.000 0.219 19 G HA3 -0.256 3.705 3.960 0.001 0.000 0.219 19 G C 1.279 176.177 174.900 -0.003 0.000 1.119 19 G CA 0.570 45.677 45.100 0.011 0.000 0.766 19 G HN 0.394 nan 8.290 nan 0.000 0.552 20 N N 0.223 118.912 118.700 -0.020 0.000 2.235 20 N HA 0.051 4.792 4.740 0.001 0.000 0.231 20 N C 2.044 177.545 175.510 -0.014 0.000 1.177 20 N CA 0.241 53.275 53.050 -0.027 0.000 0.874 20 N CB 0.729 39.190 38.487 -0.043 0.000 1.097 20 N HN 0.167 nan 8.380 nan 0.000 0.518 21 V N -1.668 118.256 119.914 0.016 0.000 2.809 21 V HA 0.099 4.219 4.120 0.001 0.000 0.256 21 V C 0.697 176.809 176.094 0.031 0.000 1.080 21 V CA 0.822 63.141 62.300 0.033 0.000 1.102 21 V CB -0.241 31.623 31.823 0.070 0.000 0.705 21 V HN -0.114 nan 8.190 nan 0.000 0.475 22 V N 1.790 121.718 119.914 0.024 0.000 2.357 22 V HA 0.416 4.537 4.120 0.001 0.000 0.284 22 V C 0.020 176.091 176.094 -0.039 0.000 1.018 22 V CA -0.684 61.636 62.300 0.034 0.000 0.841 22 V CB 1.119 32.983 31.823 0.069 0.000 0.991 22 V HN 0.558 nan 8.190 nan 0.000 0.437 23 E N 5.349 125.455 120.200 -0.157 0.000 2.729 23 E HA -0.041 4.309 4.350 0.001 0.000 0.246 23 E C 0.657 177.124 176.600 -0.222 0.000 0.984 23 E CA 0.636 56.856 56.400 -0.299 0.000 0.951 23 E CB -0.138 29.154 29.700 -0.680 0.000 0.914 23 E HN 0.575 nan 8.360 nan 0.000 0.509 24 K N 2.394 122.722 120.400 -0.121 0.000 3.020 24 K HA -0.222 4.099 4.320 0.001 0.000 0.266 24 K C -0.787 175.796 176.600 -0.028 0.000 1.067 24 K CA 0.865 57.112 56.287 -0.065 0.000 0.780 24 K CB -2.230 30.233 32.500 -0.063 0.000 1.220 24 K HN 0.501 nan 8.250 nan 0.000 0.483 25 C N 0.628 119.918 119.300 -0.018 0.000 3.276 25 C HA 0.165 4.625 4.460 0.001 0.000 0.226 25 C C -0.694 174.307 174.990 0.019 0.000 1.502 25 C CA -1.136 57.893 59.018 0.019 0.000 1.488 25 C CB 0.148 27.917 27.740 0.048 0.000 2.014 25 C HN 0.313 nan 8.230 nan 0.000 0.492 26 P HA -0.134 nan 4.420 nan 0.000 0.222 26 P C 1.635 178.945 177.300 0.016 0.000 1.147 26 P CA 0.876 63.987 63.100 0.018 0.000 0.790 26 P CB 0.186 31.895 31.700 0.015 0.000 0.780 27 L N -0.430 120.800 121.223 0.012 0.000 2.127 27 L HA -0.150 4.191 4.340 0.001 0.000 0.211 27 L C 2.281 179.087 176.870 -0.106 0.000 1.089 27 L CA 1.741 56.576 54.840 -0.008 0.000 0.757 27 L CB -1.310 40.774 42.059 0.042 0.000 0.899 27 L HN -0.168 nan 8.230 nan 0.000 0.434 28 I N -0.382 120.126 120.570 -0.104 0.000 2.163 28 I HA -0.262 3.908 4.170 0.001 0.000 0.240 28 I C 2.689 178.691 176.117 -0.192 0.000 1.081 28 I CA 1.406 62.538 61.300 -0.281 0.000 1.353 28 I CB -0.644 37.322 38.000 -0.056 0.000 1.054 28 I HN 0.519 nan 8.210 nan 0.000 0.407 29 S N 1.575 117.268 115.700 -0.012 0.000 2.368 29 S HA -0.185 4.285 4.470 0.001 0.000 0.225 29 S C 2.262 177.029 174.600 0.277 0.000 1.030 29 S CA 0.997 59.279 58.200 0.138 0.000 0.999 29 S CB -0.634 62.641 63.200 0.126 0.000 0.844 29 S HN 0.398 nan 8.310 nan 0.000 0.459 30 A N 2.383 125.284 122.820 0.135 0.000 1.883 30 A HA 0.194 4.515 4.320 0.001 0.000 0.217 30 A C 2.613 180.230 177.584 0.056 0.000 1.186 30 A CA 2.121 54.224 52.037 0.110 0.000 0.624 30 A CB -1.639 17.367 19.000 0.009 0.000 0.822 30 A HN 0.968 nan 8.150 nan 0.000 0.444 31 A N 0.706 123.468 122.820 -0.097 0.000 1.865 31 A HA -0.133 4.188 4.320 0.001 0.000 0.217 31 A C 2.149 179.687 177.584 -0.076 0.000 1.191 31 A CA 1.733 53.663 52.037 -0.178 0.000 0.623 31 A CB -0.929 17.712 19.000 -0.598 0.000 0.826 31 A HN 1.079 nan 8.150 nan 0.000 0.444 32 I N -4.456 116.134 120.570 0.033 0.000 2.614 32 I HA -0.153 4.017 4.170 0.001 0.000 0.258 32 I C 2.195 178.472 176.117 0.267 0.000 1.189 32 I CA 1.380 62.847 61.300 0.278 0.000 1.462 32 I CB -0.420 37.755 38.000 0.291 0.000 1.092 32 I HN 0.490 nan 8.210 nan 0.000 0.442 33 W N 2.291 123.519 121.300 -0.120 0.000 2.341 33 W HA -0.203 4.458 4.660 0.001 0.000 0.283 33 W C 2.359 178.663 176.519 -0.358 0.000 1.215 33 W CA 1.890 58.984 57.345 -0.419 0.000 1.211 33 W CB -0.133 29.043 29.460 -0.473 0.000 1.131 33 W HN 0.098 nan 8.180 nan 0.000 0.552 34 S N -0.834 114.711 115.700 -0.259 0.000 2.442 34 S HA -0.197 4.274 4.470 0.001 0.000 0.236 34 S C 0.760 174.970 174.600 -0.649 0.000 1.007 34 S CA 1.093 58.983 58.200 -0.517 0.000 0.965 34 S CB -0.496 62.365 63.200 -0.565 0.000 0.773 34 S HN 0.378 nan 8.310 nan 0.000 0.504 35 Y N 1.887 122.023 120.300 -0.273 0.000 2.468 35 Y HA 0.240 4.791 4.550 0.001 0.000 0.268 35 Y C 1.040 176.555 175.900 -0.643 0.000 1.177 35 Y CA -0.734 57.192 58.100 -0.290 0.000 1.265 35 Y CB -0.368 38.062 38.460 -0.050 0.000 1.103 35 Y HN 0.181 nan 8.280 nan 0.000 0.522 36 R N 2.196 122.129 120.500 -0.946 0.000 2.734 36 R HA 0.166 4.506 4.340 0.001 0.000 0.266 36 R C -2.537 173.363 176.300 -0.667 0.000 1.044 36 R CA -1.228 54.139 56.100 -1.223 0.000 1.128 36 R CB -0.561 29.003 30.300 -1.226 0.000 1.010 36 R HN 0.001 nan 8.270 nan 0.000 0.461 37 P HA 0.187 nan 4.420 nan 0.000 0.281 37 P C -1.067 175.930 177.300 -0.506 0.000 1.249 37 P CA -0.392 62.400 63.100 -0.512 0.000 0.810 37 P CB 0.511 32.066 31.700 -0.242 0.000 1.008 38 F N 0.545 120.458 119.950 -0.063 0.000 2.399 38 F HA 0.361 4.888 4.527 0.001 0.000 0.334 38 F C 2.096 177.884 175.800 -0.020 0.000 1.097 38 F CA -0.610 57.369 58.000 -0.034 0.000 1.076 38 F CB 1.390 40.379 39.000 -0.018 0.000 1.162 38 F HN 0.308 nan 8.300 nan 0.000 0.495 39 K N 0.318 120.820 120.400 0.170 0.000 2.057 39 K HA -0.113 4.208 4.320 0.001 0.000 0.206 39 K C -0.550 176.106 176.600 0.094 0.000 1.050 39 K CA 1.846 58.189 56.287 0.093 0.000 0.935 39 K CB 0.069 32.607 32.500 0.063 0.000 0.715 39 K HN 0.920 nan 8.250 nan 0.000 0.439 40 D N -3.308 117.154 120.400 0.104 0.000 2.809 40 D HA -0.066 4.574 4.640 0.001 0.000 0.336 40 D C 0.212 176.516 176.300 0.007 0.000 1.367 40 D CA -0.686 53.349 54.000 0.058 0.000 0.815 40 D CB -0.026 40.798 40.800 0.040 0.000 1.381 40 D HN -0.129 nan 8.370 nan 0.000 0.471 41 L N 0.549 121.754 121.223 -0.031 0.000 2.083 41 L HA 0.137 4.477 4.340 0.001 0.000 0.209 41 L C 2.188 179.002 176.870 -0.093 0.000 1.083 41 L CA 2.707 57.482 54.840 -0.109 0.000 0.752 41 L CB -1.203 40.768 42.059 -0.147 0.000 0.899 41 L HN 0.675 nan 8.230 nan 0.000 0.433 42 A N -0.975 121.830 122.820 -0.025 0.000 1.933 42 A HA -0.264 4.056 4.320 0.001 0.000 0.218 42 A C 2.104 179.674 177.584 -0.023 0.000 1.175 42 A CA 1.796 53.829 52.037 -0.006 0.000 0.628 42 A CB -0.864 18.146 19.000 0.017 0.000 0.814 42 A HN 0.543 nan 8.150 nan 0.000 0.444 43 D N 0.083 120.477 120.400 -0.011 0.000 2.097 43 D HA -0.131 4.510 4.640 0.001 0.000 0.195 43 D C 1.766 178.033 176.300 -0.056 0.000 0.989 43 D CA 1.353 55.366 54.000 0.020 0.000 0.827 43 D CB -0.265 40.606 40.800 0.119 0.000 0.966 43 D HN 0.486 nan 8.370 nan 0.000 0.456 44 I N 0.528 120.951 120.570 -0.244 0.000 2.163 44 I HA -0.246 3.924 4.170 0.001 0.000 0.243 44 I C 2.379 178.354 176.117 -0.236 0.000 1.085 44 I CA 1.223 62.233 61.300 -0.483 0.000 1.347 44 I CB -0.306 37.286 38.000 -0.681 0.000 1.044 44 I HN 0.101 nan 8.210 nan 0.000 0.408 45 E N 0.749 120.859 120.200 -0.150 0.000 2.085 45 E HA -0.239 4.112 4.350 0.001 0.000 0.194 45 E C 2.313 178.890 176.600 -0.039 0.000 0.994 45 E CA 1.380 57.738 56.400 -0.071 0.000 0.801 45 E CB -0.176 29.509 29.700 -0.024 0.000 0.743 45 E HN 0.537 nan 8.360 nan 0.000 0.453 46 A N 1.272 124.070 122.820 -0.037 0.000 1.930 46 A HA -0.143 4.178 4.320 0.001 0.000 0.217 46 A C 2.034 179.609 177.584 -0.016 0.000 1.175 46 A CA 0.925 52.947 52.037 -0.025 0.000 0.627 46 A CB -0.189 18.796 19.000 -0.025 0.000 0.815 46 A HN 0.009 nan 8.150 nan 0.000 0.443 47 R N -0.127 120.366 120.500 -0.012 0.000 2.081 47 R HA -0.033 4.308 4.340 0.001 0.000 0.235 47 R C 1.977 178.328 176.300 0.086 0.000 1.131 47 R CA 1.384 57.494 56.100 0.017 0.000 0.960 47 R CB -0.991 29.370 30.300 0.101 0.000 0.856 47 R HN 0.659 nan 8.270 nan 0.000 0.436 48 I N 0.255 120.855 120.570 0.051 0.000 2.142 48 I HA -0.295 3.875 4.170 0.001 0.000 0.240 48 I C 2.585 178.782 176.117 0.134 0.000 1.078 48 I CA 1.591 62.944 61.300 0.089 0.000 1.343 48 I CB -0.430 37.585 38.000 0.025 0.000 1.046 48 I HN 0.148 nan 8.210 nan 0.000 0.405 49 S N 0.202 115.945 115.700 0.072 0.000 2.370 49 S HA -0.282 4.188 4.470 0.001 0.000 0.226 49 S C 2.029 176.683 174.600 0.089 0.000 1.033 49 S CA 1.980 60.217 58.200 0.062 0.000 1.011 49 S CB -0.272 62.933 63.200 0.007 0.000 0.852 49 S HN 0.456 nan 8.310 nan 0.000 0.457 50 E N -0.817 119.428 120.200 0.075 0.000 2.072 50 E HA -0.119 4.231 4.350 0.001 0.000 0.191 50 E C 1.784 178.470 176.600 0.145 0.000 0.985 50 E CA 1.186 57.631 56.400 0.074 0.000 0.801 50 E CB -0.311 29.391 29.700 0.004 0.000 0.750 50 E HN 0.661 nan 8.360 nan 0.000 0.452 51 F N 1.129 121.112 119.950 0.054 0.000 2.069 51 F HA -0.204 4.323 4.527 0.001 0.000 0.298 51 F C 1.942 177.788 175.800 0.077 0.000 1.113 51 F CA 1.653 59.705 58.000 0.087 0.000 1.214 51 F CB -0.168 38.905 39.000 0.122 0.000 0.978 51 F HN 0.004 nan 8.300 nan 0.000 0.474 52 I N -0.534 120.180 120.570 0.241 0.000 2.163 52 I HA -0.376 3.795 4.170 0.001 0.000 0.243 52 I C 2.402 178.529 176.117 0.018 0.000 1.085 52 I CA 1.889 63.258 61.300 0.113 0.000 1.347 52 I CB -0.766 37.318 38.000 0.140 0.000 1.044 52 I HN 0.205 nan 8.210 nan 0.000 0.408 53 H N 0.898 119.944 119.070 -0.039 0.000 2.387 53 H HA -0.177 4.380 4.556 0.001 0.000 0.299 53 H C 2.409 177.681 175.328 -0.092 0.000 1.099 53 H CA 1.827 57.840 56.048 -0.057 0.000 1.315 53 H CB -0.037 29.702 29.762 -0.039 0.000 1.380 53 H HN 0.382 nan 8.280 nan 0.000 0.513 54 S N -0.259 115.376 115.700 -0.107 0.000 2.515 54 S HA 0.010 4.480 4.470 0.001 0.000 0.231 54 S C 0.812 175.266 174.600 -0.243 0.000 0.987 54 S CA -0.083 58.006 58.200 -0.185 0.000 0.936 54 S CB -0.429 62.665 63.200 -0.177 0.000 0.766 54 S HN 0.256 nan 8.310 nan 0.000 0.528 55 L N 2.305 123.371 121.223 -0.261 0.000 2.436 55 L HA 0.386 4.726 4.340 0.001 0.000 0.265 55 L C -1.937 174.836 176.870 -0.162 0.000 1.168 55 L CA -2.310 52.398 54.840 -0.220 0.000 0.815 55 L CB -0.125 41.824 42.059 -0.184 0.000 1.109 55 L HN 0.084 nan 8.230 nan 0.000 0.462 56 P HA 0.038 nan 4.420 nan 0.000 0.271 56 P C -0.260 176.990 177.300 -0.083 0.000 1.233 56 P CA -0.325 62.721 63.100 -0.090 0.000 0.789 56 P CB 0.626 32.291 31.700 -0.059 0.000 0.951 57 D N 0.048 120.406 120.400 -0.069 0.000 2.158 57 D HA -0.164 4.476 4.640 0.001 0.000 0.197 57 D C 1.962 178.238 176.300 -0.041 0.000 0.995 57 D CA 2.092 56.058 54.000 -0.058 0.000 0.846 57 D CB -0.624 40.158 40.800 -0.029 0.000 0.941 57 D HN 0.457 nan 8.370 nan 0.000 0.456 58 S N -0.405 115.283 115.700 -0.019 0.000 2.399 58 S HA -0.086 4.384 4.470 0.001 0.000 0.231 58 S C 2.229 176.825 174.600 -0.007 0.000 1.022 58 S CA 1.313 59.515 58.200 0.002 0.000 0.983 58 S CB -0.821 62.387 63.200 0.013 0.000 0.803 58 S HN 0.271 nan 8.310 nan 0.000 0.480 59 G N 1.747 110.532 108.800 -0.025 0.000 2.408 59 G HA2 -0.085 3.876 3.960 0.001 0.000 0.217 59 G HA3 -0.085 3.876 3.960 0.001 0.000 0.217 59 G C 1.550 176.434 174.900 -0.026 0.000 1.150 59 G CA 0.596 45.686 45.100 -0.017 0.000 0.776 59 G HN 0.573 nan 8.290 nan 0.000 0.542 60 K N 0.371 120.732 120.400 -0.065 0.000 2.057 60 K HA -0.025 4.296 4.320 0.001 0.000 0.206 60 K C 2.404 178.907 176.600 -0.160 0.000 1.050 60 K CA 1.222 57.447 56.287 -0.103 0.000 0.935 60 K CB -0.098 32.323 32.500 -0.132 0.000 0.715 60 K HN 0.363 nan 8.250 nan 0.000 0.439 61 E N 0.160 120.269 120.200 -0.151 0.000 2.106 61 E HA -0.122 4.228 4.350 0.001 0.000 0.192 61 E C 2.177 178.763 176.600 -0.024 0.000 0.984 61 E CA 0.948 57.251 56.400 -0.161 0.000 0.806 61 E CB -0.159 29.546 29.700 0.009 0.000 0.750 61 E HN 0.433 nan 8.360 nan 0.000 0.458 62 G N 1.509 110.317 108.800 0.013 0.000 2.446 62 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 62 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 62 G C 1.606 176.547 174.900 0.068 0.000 1.168 62 G CA 0.753 45.885 45.100 0.052 0.000 0.771 62 G HN 0.119 nan 8.290 nan 0.000 0.551 63 I N 0.405 121.008 120.570 0.054 0.000 2.163 63 I HA -0.191 3.979 4.170 0.001 0.000 0.243 63 I C 2.771 178.997 176.117 0.180 0.000 1.085 63 I CA 0.826 62.191 61.300 0.108 0.000 1.347 63 I CB -0.254 37.800 38.000 0.089 0.000 1.044 63 I HN 0.135 nan 8.210 nan 0.000 0.408 64 L N 0.084 121.318 121.223 0.018 0.000 2.042 64 L HA -0.222 4.118 4.340 0.001 0.000 0.210 64 L C 2.625 179.600 176.870 0.174 0.000 1.076 64 L CA 1.504 56.324 54.840 -0.034 0.000 0.749 64 L CB -0.563 41.348 42.059 -0.246 0.000 0.893 64 L HN 0.171 nan 8.230 nan 0.000 0.432 65 R N -1.240 119.362 120.500 0.170 0.000 2.285 65 R HA -0.082 4.258 4.340 0.001 0.000 0.213 65 R C 2.045 178.441 176.300 0.160 0.000 1.068 65 R CA 0.785 56.995 56.100 0.184 0.000 1.004 65 R CB -0.421 29.974 30.300 0.159 0.000 0.873 65 R HN 0.403 nan 8.270 nan 0.000 0.467 66 C N -0.347 119.055 119.300 0.170 0.000 2.562 66 C HA 0.086 4.547 4.460 0.001 0.000 0.266 66 C C 0.533 175.546 174.990 0.038 0.000 1.382 66 C CA -0.250 58.821 59.018 0.089 0.000 1.742 66 C CB -1.238 26.526 27.740 0.040 0.000 1.812 66 C HN 0.354 nan 8.230 nan 0.000 0.559 67 H N 1.216 120.311 119.070 0.041 0.000 2.481 67 H HA 0.352 4.908 4.556 0.001 0.000 0.339 67 H C -2.077 173.279 175.328 0.047 0.000 1.131 67 H CA -1.101 54.966 56.048 0.032 0.000 1.301 67 H CB 0.368 30.138 29.762 0.015 0.000 1.476 67 H HN 0.159 nan 8.280 nan 0.000 0.529 68 P HA 0.096 nan 4.420 nan 0.000 0.286 68 P C -0.568 176.802 177.300 0.117 0.000 1.261 68 P CA -0.646 62.515 63.100 0.101 0.000 0.821 68 P CB 1.153 32.890 31.700 0.062 0.000 1.013 69 D N 1.041 121.506 120.400 0.108 0.000 2.443 69 D HA 0.081 4.721 4.640 0.001 0.000 0.239 69 D C 0.377 176.735 176.300 0.095 0.000 1.136 69 D CA 0.274 54.339 54.000 0.108 0.000 0.879 69 D CB 0.206 41.064 40.800 0.096 0.000 1.195 69 D HN 0.257 nan 8.370 nan 0.000 0.443 70 L N 1.809 123.095 121.223 0.105 0.000 2.477 70 L HA 0.170 4.510 4.340 0.001 0.000 0.272 70 L C 1.240 178.147 176.870 0.062 0.000 1.157 70 L CA -0.008 54.883 54.840 0.086 0.000 0.889 70 L CB 0.195 42.318 42.059 0.107 0.000 1.158 70 L HN 0.660 nan 8.230 nan 0.000 0.473 71 A N 2.477 125.331 122.820 0.056 0.000 2.887 71 A HA -0.146 4.174 4.320 0.001 0.000 0.257 71 A C 0.840 178.465 177.584 0.068 0.000 1.372 71 A CA 0.743 52.812 52.037 0.053 0.000 0.879 71 A CB -2.290 16.737 19.000 0.044 0.000 1.082 71 A HN 0.892 nan 8.150 nan 0.000 0.703 72 G N -1.488 107.356 108.800 0.074 0.000 2.574 72 G HA2 0.449 4.410 3.960 0.001 0.000 0.248 72 G HA3 0.449 4.410 3.960 0.001 0.000 0.248 72 G C 0.704 175.649 174.900 0.075 0.000 1.422 72 G CA 0.310 45.465 45.100 0.091 0.000 1.051 72 G HN 0.641 nan 8.290 nan 0.000 0.560 73 R N -0.787 119.761 120.500 0.079 0.000 2.081 73 R HA -0.097 4.244 4.340 0.001 0.000 0.235 73 R C 1.870 178.197 176.300 0.045 0.000 1.131 73 R CA 2.000 58.136 56.100 0.060 0.000 0.960 73 R CB -0.346 29.992 30.300 0.063 0.000 0.856 73 R HN 0.483 nan 8.270 nan 0.000 0.436 74 D N 0.664 121.092 120.400 0.046 0.000 2.117 74 D HA -0.170 4.470 4.640 0.001 0.000 0.197 74 D C 1.851 178.169 176.300 0.031 0.000 0.987 74 D CA 0.849 54.870 54.000 0.035 0.000 0.829 74 D CB -0.253 40.567 40.800 0.034 0.000 0.961 74 D HN 0.176 nan 8.370 nan 0.000 0.460 75 L N 1.169 122.414 121.223 0.037 0.000 1.989 75 L HA -0.195 4.146 4.340 0.001 0.000 0.211 75 L C 1.990 178.877 176.870 0.027 0.000 1.071 75 L CA 1.769 56.628 54.840 0.032 0.000 0.749 75 L CB -0.706 41.376 42.059 0.038 0.000 0.890 75 L HN -0.088 nan 8.230 nan 0.000 0.431 76 Q N -0.387 119.431 119.800 0.031 0.000 2.124 76 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 76 Q C 2.307 178.318 176.000 0.018 0.000 0.977 76 Q CA 1.680 57.498 55.803 0.024 0.000 0.850 76 Q CB -0.675 28.078 28.738 0.025 0.000 0.901 76 Q HN 0.783 nan 8.270 nan 0.000 0.429 77 S N -1.170 114.542 115.700 0.020 0.000 2.575 77 S HA 0.251 4.721 4.470 0.001 0.000 0.215 77 S C 1.221 175.829 174.600 0.013 0.000 0.966 77 S CA 0.509 58.719 58.200 0.015 0.000 0.911 77 S CB 0.206 63.416 63.200 0.017 0.000 0.780 77 S HN 0.451 nan 8.310 nan 0.000 0.514 78 G N 1.570 110.378 108.800 0.013 0.000 2.198 78 G HA2 -0.259 3.701 3.960 0.001 0.000 0.257 78 G HA3 -0.259 3.701 3.960 0.001 0.000 0.257 78 G C 0.409 175.314 174.900 0.008 0.000 1.042 78 G CA 0.549 45.655 45.100 0.010 0.000 0.791 78 G HN 1.270 nan 8.290 nan 0.000 0.502 79 T N -1.971 112.589 114.554 0.011 0.000 3.228 79 T HA 0.610 4.960 4.350 0.001 0.000 0.278 79 T C 0.899 175.603 174.700 0.007 0.000 1.014 79 T CA -0.403 61.702 62.100 0.008 0.000 0.904 79 T CB 0.364 69.239 68.868 0.011 0.000 1.110 79 T HN 0.422 nan 8.240 nan 0.000 0.541 80 L N 3.049 124.277 121.223 0.007 0.000 2.452 80 L HA 0.356 4.697 4.340 0.001 0.000 0.267 80 L C 1.348 178.215 176.870 -0.005 0.000 1.188 80 L CA -0.758 54.084 54.840 0.004 0.000 0.821 80 L CB 0.429 42.493 42.059 0.009 0.000 1.102 80 L HN 0.368 nan 8.230 nan 0.000 0.470 81 T N -1.132 113.414 114.554 -0.014 0.000 2.855 81 T HA 0.052 4.402 4.350 0.001 0.000 0.322 81 T C -1.842 172.848 174.700 -0.017 0.000 1.088 81 T CA -1.220 60.867 62.100 -0.021 0.000 1.104 81 T CB 0.543 69.390 68.868 -0.035 0.000 0.996 81 T HN 0.403 nan 8.240 nan 0.000 0.549 82 P HA -0.079 nan 4.420 nan 0.000 0.216 82 P C 1.294 178.585 177.300 -0.015 0.000 1.150 82 P CA 1.107 64.196 63.100 -0.017 0.000 0.837 82 P CB 0.052 31.738 31.700 -0.024 0.000 0.786 83 E N -0.800 119.389 120.200 -0.019 0.000 2.047 83 E HA -0.104 4.246 4.350 0.001 0.000 0.191 83 E C 2.214 178.812 176.600 -0.004 0.000 0.987 83 E CA 1.398 57.790 56.400 -0.013 0.000 0.799 83 E CB -0.983 28.707 29.700 -0.017 0.000 0.752 83 E HN 0.101 nan 8.360 nan 0.000 0.449 84 S N 0.412 116.108 115.700 -0.006 0.000 2.382 84 S HA -0.221 4.250 4.470 0.001 0.000 0.228 84 S C 1.967 176.574 174.600 0.012 0.000 1.027 84 S CA 1.349 59.552 58.200 0.006 0.000 0.991 84 S CB -0.228 62.972 63.200 0.001 0.000 0.823 84 S HN 0.190 nan 8.310 nan 0.000 0.469 85 Q N 1.632 121.436 119.800 0.006 0.000 2.061 85 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 85 Q C 1.756 177.762 176.000 0.009 0.000 0.984 85 Q CA 1.947 57.755 55.803 0.008 0.000 0.846 85 Q CB -0.397 28.343 28.738 0.003 0.000 0.902 85 Q HN 0.605 nan 8.270 nan 0.000 0.421 86 E N -0.056 120.148 120.200 0.005 0.000 2.058 86 E HA -0.224 4.126 4.350 0.001 0.000 0.194 86 E C 2.067 178.674 176.600 0.011 0.000 0.997 86 E CA 1.490 57.893 56.400 0.006 0.000 0.801 86 E CB -0.103 29.598 29.700 0.002 0.000 0.746 86 E HN 0.509 nan 8.360 nan 0.000 0.450 87 E N 0.704 120.912 120.200 0.014 0.000 2.051 87 E HA -0.203 4.147 4.350 0.001 0.000 0.192 87 E C 2.235 178.848 176.600 0.023 0.000 0.991 87 E CA 1.072 57.483 56.400 0.019 0.000 0.799 87 E CB -0.016 29.698 29.700 0.023 0.000 0.748 87 E HN 0.258 nan 8.360 nan 0.000 0.449 88 Q N 0.210 120.026 119.800 0.026 0.000 2.119 88 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 88 Q C 2.454 178.469 176.000 0.025 0.000 0.972 88 Q CA 1.590 57.411 55.803 0.030 0.000 0.847 88 Q CB -0.118 28.641 28.738 0.034 0.000 0.903 88 Q HN 0.269 nan 8.270 nan 0.000 0.433 89 S N 0.218 115.929 115.700 0.019 0.000 2.406 89 S HA -0.218 4.253 4.470 0.001 0.000 0.228 89 S C 1.965 176.574 174.600 0.015 0.000 1.020 89 S CA 1.095 59.305 58.200 0.016 0.000 0.965 89 S CB -0.185 63.023 63.200 0.013 0.000 0.798 89 S HN 0.364 nan 8.310 nan 0.000 0.488 90 Q N 1.101 120.910 119.800 0.015 0.000 2.170 90 Q HA 0.057 4.398 4.340 0.001 0.000 0.203 90 Q C 1.863 177.873 176.000 0.016 0.000 0.976 90 Q CA 1.269 57.080 55.803 0.014 0.000 0.858 90 Q CB -0.441 28.304 28.738 0.012 0.000 0.907 90 Q HN 0.754 nan 8.270 nan 0.000 0.433 91 A N -0.630 122.202 122.820 0.021 0.000 2.275 91 A HA 0.361 4.681 4.320 0.001 0.000 0.212 91 A C 1.304 178.902 177.584 0.024 0.000 1.201 91 A CA 0.641 52.693 52.037 0.024 0.000 0.843 91 A CB -0.164 18.855 19.000 0.032 0.000 0.873 91 A HN 0.603 nan 8.150 nan 0.000 0.492 92 G N -1.426 107.386 108.800 0.021 0.000 2.141 92 G HA2 -0.237 3.723 3.960 0.001 0.000 0.242 92 G HA3 -0.237 3.723 3.960 0.001 0.000 0.242 92 G C 0.715 175.629 174.900 0.023 0.000 0.982 92 G CA 0.432 45.545 45.100 0.021 0.000 0.662 92 G HN 0.226 nan 8.290 nan 0.000 0.527 93 M N 1.156 120.771 119.600 0.025 0.000 2.562 93 M HA 0.058 4.539 4.480 0.001 0.000 0.257 93 M C 2.442 178.758 176.300 0.026 0.000 1.099 93 M CA 1.940 57.257 55.300 0.028 0.000 1.099 93 M CB -1.015 31.604 32.600 0.033 0.000 1.427 93 M HN 0.583 nan 8.290 nan 0.000 0.489 94 T N -3.250 111.317 114.554 0.022 0.000 3.081 94 T HA 0.055 4.405 4.350 0.001 0.000 0.250 94 T C 1.215 175.926 174.700 0.018 0.000 1.100 94 T CA 0.908 63.020 62.100 0.020 0.000 1.038 94 T CB -0.490 68.388 68.868 0.016 0.000 0.962 94 T HN 0.382 nan 8.240 nan 0.000 0.516 95 T N 0.089 114.655 114.554 0.019 0.000 3.252 95 T HA 0.488 4.838 4.350 0.001 0.000 0.286 95 T C 0.274 174.985 174.700 0.020 0.000 1.013 95 T CA -0.671 61.440 62.100 0.017 0.000 0.914 95 T CB -0.508 68.368 68.868 0.015 0.000 1.131 95 T HN 0.297 nan 8.240 nan 0.000 0.529 96 L N 3.026 124.263 121.223 0.024 0.000 2.461 96 L HA 0.384 4.724 4.340 0.001 0.000 0.272 96 L C 0.777 177.663 176.870 0.026 0.000 1.197 96 L CA -0.640 54.217 54.840 0.029 0.000 0.836 96 L CB 0.193 42.273 42.059 0.035 0.000 1.105 96 L HN 0.399 nan 8.230 nan 0.000 0.477 97 D N 0.422 120.838 120.400 0.027 0.000 2.433 97 D HA 0.103 4.743 4.640 0.001 0.000 0.255 97 D C 0.851 177.165 176.300 0.025 0.000 1.226 97 D CA -0.587 53.426 54.000 0.021 0.000 1.015 97 D CB 0.683 41.493 40.800 0.017 0.000 1.091 97 D HN 0.351 nan 8.370 nan 0.000 0.527 98 S N -0.778 114.932 115.700 0.017 0.000 2.368 98 S HA -0.128 4.342 4.470 0.001 0.000 0.225 98 S C 1.969 176.584 174.600 0.025 0.000 1.030 98 S CA 1.274 59.484 58.200 0.016 0.000 0.999 98 S CB -0.710 62.494 63.200 0.005 0.000 0.844 98 S HN 0.637 nan 8.310 nan 0.000 0.459 99 A N 1.450 124.284 122.820 0.023 0.000 1.902 99 A HA -0.148 4.173 4.320 0.001 0.000 0.217 99 A C 1.995 179.620 177.584 0.069 0.000 1.181 99 A CA 1.488 53.542 52.037 0.028 0.000 0.623 99 A CB -0.538 18.465 19.000 0.004 0.000 0.818 99 A HN 0.549 nan 8.150 nan 0.000 0.443 100 E N -0.336 119.909 120.200 0.074 0.000 2.077 100 E HA -0.136 4.215 4.350 0.001 0.000 0.193 100 E C 1.894 178.561 176.600 0.113 0.000 0.989 100 E CA 1.113 57.583 56.400 0.117 0.000 0.800 100 E CB -0.283 29.465 29.700 0.081 0.000 0.746 100 E HN 0.694 nan 8.360 nan 0.000 0.452 101 I N 0.667 121.284 120.570 0.078 0.000 2.163 101 I HA -0.272 3.898 4.170 0.001 0.000 0.243 101 I C 2.354 178.535 176.117 0.108 0.000 1.085 101 I CA 0.925 62.269 61.300 0.074 0.000 1.347 101 I CB -0.242 37.785 38.000 0.045 0.000 1.044 101 I HN 0.008 nan 8.210 nan 0.000 0.408 102 V N 0.218 120.193 119.914 0.102 0.000 2.407 102 V HA -0.328 3.792 4.120 0.001 0.000 0.248 102 V C 2.422 178.652 176.094 0.226 0.000 1.055 102 V CA 2.057 64.437 62.300 0.134 0.000 1.049 102 V CB -0.964 30.904 31.823 0.074 0.000 0.662 102 V HN 0.527 nan 8.190 nan 0.000 0.455 103 H N -0.905 118.206 119.070 0.069 0.000 2.321 103 H HA -0.164 4.393 4.556 0.001 0.000 0.300 103 H C 2.436 177.787 175.328 0.039 0.000 1.087 103 H CA 1.600 57.676 56.048 0.046 0.000 1.319 103 H CB 0.150 29.923 29.762 0.019 0.000 1.379 103 H HN 0.201 nan 8.280 nan 0.000 0.501 104 M N 0.187 119.786 119.600 -0.003 0.000 2.108 104 M HA -0.213 4.267 4.480 0.001 0.000 0.261 104 M C 2.297 178.592 176.300 -0.009 0.000 1.066 104 M CA 1.296 56.546 55.300 -0.083 0.000 1.107 104 M CB -1.322 31.265 32.600 -0.022 0.000 1.356 104 M HN 0.417 nan 8.290 nan 0.000 0.406 105 Y N 1.080 121.370 120.300 -0.017 0.000 2.145 105 Y HA -0.235 4.316 4.550 0.001 0.000 0.286 105 Y C 2.470 178.372 175.900 0.002 0.000 1.145 105 Y CA 1.913 60.015 58.100 0.003 0.000 1.148 105 Y CB -0.249 38.222 38.460 0.019 0.000 0.981 105 Y HN 0.128 nan 8.280 nan 0.000 0.507 106 R N 0.021 120.555 120.500 0.056 0.000 2.073 106 R HA -0.147 4.194 4.340 0.001 0.000 0.234 106 R C 2.338 178.573 176.300 -0.107 0.000 1.134 106 R CA 1.914 58.000 56.100 -0.022 0.000 0.952 106 R CB -0.600 29.781 30.300 0.135 0.000 0.850 106 R HN 0.380 nan 8.270 nan 0.000 0.433 107 L N 0.809 121.957 121.223 -0.125 0.000 2.012 107 L HA -0.230 4.110 4.340 0.001 0.000 0.210 107 L C 2.118 178.896 176.870 -0.154 0.000 1.073 107 L CA 1.153 55.888 54.840 -0.175 0.000 0.748 107 L CB -0.543 41.322 42.059 -0.323 0.000 0.891 107 L HN 0.255 nan 8.230 nan 0.000 0.431 108 N N -0.706 117.889 118.700 -0.176 0.000 2.120 108 N HA -0.183 4.558 4.740 0.001 0.000 0.188 108 N C 2.101 177.555 175.510 -0.093 0.000 1.024 108 N CA 1.635 54.621 53.050 -0.107 0.000 0.852 108 N CB -0.219 38.214 38.487 -0.091 0.000 1.003 108 N HN 0.186 nan 8.380 nan 0.000 0.424 109 S N 0.954 116.493 115.700 -0.268 0.000 2.370 109 S HA -0.117 4.353 4.470 0.001 0.000 0.226 109 S C 1.690 176.216 174.600 -0.124 0.000 1.033 109 S CA 1.151 59.189 58.200 -0.270 0.000 1.011 109 S CB -0.062 62.850 63.200 -0.481 0.000 0.852 109 S HN 0.309 nan 8.310 nan 0.000 0.457 110 E N -0.996 119.148 120.200 -0.093 0.000 2.106 110 E HA -0.149 4.202 4.350 0.001 0.000 0.192 110 E C 1.842 178.414 176.600 -0.047 0.000 0.984 110 E CA 1.326 57.685 56.400 -0.068 0.000 0.806 110 E CB -0.275 29.396 29.700 -0.048 0.000 0.750 110 E HN 0.766 nan 8.360 nan 0.000 0.458 111 Y N 2.486 122.742 120.300 -0.075 0.000 2.133 111 Y HA -0.244 4.307 4.550 0.001 0.000 0.287 111 Y C 2.405 178.311 175.900 0.009 0.000 1.134 111 Y CA 2.193 60.315 58.100 0.037 0.000 1.133 111 Y CB 0.012 38.550 38.460 0.130 0.000 0.987 111 Y HN -0.124 nan 8.280 nan 0.000 0.502 112 K N -0.214 120.313 120.400 0.212 0.000 2.147 112 K HA -0.234 4.087 4.320 0.001 0.000 0.205 112 K C 1.832 178.369 176.600 -0.106 0.000 1.049 112 K CA 1.797 58.130 56.287 0.076 0.000 0.936 112 K CB -0.314 32.257 32.500 0.118 0.000 0.722 112 K HN 0.280 nan 8.250 nan 0.000 0.446 113 E N 1.633 121.755 120.200 -0.130 0.000 2.150 113 E HA -0.149 4.201 4.350 0.001 0.000 0.193 113 E C 2.137 178.572 176.600 -0.275 0.000 0.985 113 E CA 1.114 57.416 56.400 -0.162 0.000 0.814 113 E CB 0.010 29.632 29.700 -0.130 0.000 0.752 113 E HN 0.434 nan 8.360 nan 0.000 0.466 114 R N -1.397 118.838 120.500 -0.441 0.000 2.075 114 R HA -0.024 4.316 4.340 0.001 0.000 0.226 114 R C 1.320 177.104 176.300 -0.861 0.000 1.114 114 R CA 1.367 57.039 56.100 -0.713 0.000 0.972 114 R CB -0.167 29.516 30.300 -1.029 0.000 0.869 114 R HN 0.209 nan 8.270 nan 0.000 0.437 115 F N -0.666 118.925 119.950 -0.599 0.000 2.678 115 F HA 0.378 4.906 4.527 0.001 0.000 0.291 115 F C 1.466 176.791 175.800 -0.792 0.000 1.123 115 F CA 0.573 58.064 58.000 -0.849 0.000 1.395 115 F CB 0.424 38.543 39.000 -1.467 0.000 1.121 115 F HN 0.280 nan 8.300 nan 0.000 0.592 116 G N 1.144 109.718 108.800 -0.376 0.000 2.198 116 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 116 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 116 G C -0.111 174.810 174.900 0.035 0.000 1.025 116 G CA 0.516 45.538 45.100 -0.130 0.000 0.769 116 G HN 0.449 nan 8.290 nan 0.000 0.507 117 F N -3.288 116.769 119.950 0.178 0.000 2.711 117 F HA 0.807 5.334 4.527 0.001 0.000 0.313 117 F C -2.845 173.131 175.800 0.292 0.000 1.141 117 F CA -3.196 54.914 58.000 0.185 0.000 0.941 117 F CB 0.408 39.492 39.000 0.140 0.000 1.349 117 F HN -0.054 nan 8.300 nan 0.000 0.464 118 P HA 0.104 nan 4.420 nan 0.000 0.272 118 P C -0.809 176.704 177.300 0.354 0.000 1.223 118 P CA 0.011 63.325 63.100 0.357 0.000 0.784 118 P CB 0.385 32.224 31.700 0.232 0.000 0.923 119 F N 3.595 123.465 119.950 -0.133 0.000 2.541 119 F HA 0.197 4.725 4.527 0.001 0.000 0.378 119 F C -0.572 175.077 175.800 -0.253 0.000 1.068 119 F CA 0.463 58.093 58.000 -0.618 0.000 1.199 119 F CB 0.121 38.598 39.000 -0.872 0.000 1.091 119 F HN -0.037 nan 8.300 nan 0.000 0.555 120 V N 8.772 128.178 119.914 -0.848 0.000 2.588 120 V HA 0.525 4.645 4.120 0.001 0.000 0.304 120 V C -0.426 175.161 176.094 -0.844 0.000 1.042 120 V CA -0.931 60.983 62.300 -0.642 0.000 0.877 120 V CB 1.698 33.228 31.823 -0.489 0.000 0.996 120 V HN 0.777 nan 8.190 nan 0.000 0.425 121 I N 3.208 123.439 120.570 -0.565 0.000 2.827 121 I HA 0.432 4.603 4.170 0.001 0.000 0.298 121 I C -0.425 175.595 176.117 -0.161 0.000 1.235 121 I CA -0.531 60.544 61.300 -0.375 0.000 1.021 121 I CB 1.903 39.725 38.000 -0.298 0.000 1.259 121 I HN 0.786 nan 8.210 nan 0.000 0.427 122 C N 6.836 126.072 119.300 -0.106 0.000 2.667 122 C HA 0.388 4.848 4.460 0.001 0.000 0.385 122 C C 1.665 176.643 174.990 -0.020 0.000 1.299 122 C CA 0.265 59.252 59.018 -0.050 0.000 1.554 122 C CB -0.793 26.923 27.740 -0.040 0.000 2.275 122 C HN 0.872 nan 8.230 nan 0.000 0.588 123 A N 5.538 128.356 122.820 -0.003 0.000 1.969 123 A HA -0.098 4.223 4.320 0.001 0.000 0.218 123 A C 2.328 179.919 177.584 0.013 0.000 1.169 123 A CA 1.093 53.139 52.037 0.016 0.000 0.635 123 A CB -0.290 18.726 19.000 0.027 0.000 0.810 123 A HN 0.911 nan 8.150 nan 0.000 0.445 124 R N -0.670 119.834 120.500 0.008 0.000 2.280 124 R HA 0.120 4.460 4.340 0.001 0.000 0.207 124 R C 0.646 176.946 176.300 0.001 0.000 1.043 124 R CA 0.664 56.767 56.100 0.005 0.000 1.006 124 R CB -0.179 30.124 30.300 0.005 0.000 0.885 124 R HN 0.487 nan 8.270 nan 0.000 0.467 125 L N -0.353 120.869 121.223 -0.002 0.000 2.857 125 L HA 0.257 4.597 4.340 0.001 0.000 0.249 125 L C -0.664 176.208 176.870 0.004 0.000 1.172 125 L CA -0.174 54.664 54.840 -0.004 0.000 0.980 125 L CB 0.122 42.173 42.059 -0.012 0.000 1.299 125 L HN 0.047 nan 8.230 nan 0.000 0.535 126 N N 0.095 118.802 118.700 0.011 0.000 2.277 126 N HA 0.280 5.021 4.740 0.001 0.000 0.286 126 N C -0.917 174.607 175.510 0.024 0.000 1.140 126 N CA -0.739 52.323 53.050 0.021 0.000 0.799 126 N CB 1.406 39.913 38.487 0.033 0.000 1.596 126 N HN 0.025 nan 8.380 nan 0.000 0.473 127 N N -0.295 118.419 118.700 0.024 0.000 2.491 127 N HA 0.251 4.992 4.740 0.001 0.000 0.279 127 N C 0.735 176.261 175.510 0.027 0.000 1.236 127 N CA -0.760 52.304 53.050 0.023 0.000 0.982 127 N CB 0.833 39.331 38.487 0.018 0.000 1.194 127 N HN 0.513 nan 8.380 nan 0.000 0.582 128 K N -0.671 119.743 120.400 0.024 0.000 2.044 128 K HA -0.225 4.096 4.320 0.001 0.000 0.210 128 K C 1.696 178.307 176.600 0.018 0.000 1.049 128 K CA 1.865 58.165 56.287 0.022 0.000 0.927 128 K CB -0.696 31.817 32.500 0.022 0.000 0.713 128 K HN 0.601 nan 8.250 nan 0.000 0.443 129 A N 1.589 124.422 122.820 0.021 0.000 1.883 129 A HA -0.224 4.096 4.320 0.001 0.000 0.217 129 A C 1.795 179.391 177.584 0.021 0.000 1.186 129 A CA 2.073 54.123 52.037 0.022 0.000 0.624 129 A CB -0.796 18.217 19.000 0.022 0.000 0.822 129 A HN 0.482 nan 8.150 nan 0.000 0.444 130 D N 0.041 120.457 120.400 0.026 0.000 2.116 130 D HA -0.179 4.461 4.640 0.001 0.000 0.193 130 D C 1.877 178.206 176.300 0.048 0.000 0.998 130 D CA 1.541 55.563 54.000 0.036 0.000 0.836 130 D CB -0.379 40.443 40.800 0.038 0.000 0.951 130 D HN 0.543 nan 8.370 nan 0.000 0.449 131 I N 0.493 121.091 120.570 0.046 0.000 2.142 131 I HA -0.236 3.935 4.170 0.001 0.000 0.240 131 I C 2.523 178.600 176.117 -0.066 0.000 1.078 131 I CA 0.630 61.965 61.300 0.059 0.000 1.343 131 I CB -0.194 37.843 38.000 0.061 0.000 1.046 131 I HN -0.116 nan 8.210 nan 0.000 0.405 132 V N 0.834 120.700 119.914 -0.079 0.000 2.332 132 V HA -0.323 3.798 4.120 0.001 0.000 0.248 132 V C 2.610 178.645 176.094 -0.097 0.000 1.055 132 V CA 2.102 64.323 62.300 -0.132 0.000 1.038 132 V CB -0.862 30.927 31.823 -0.057 0.000 0.651 132 V HN 0.421 nan 8.190 nan 0.000 0.450 133 R N -0.355 120.128 120.500 -0.028 0.000 2.073 133 R HA -0.189 4.152 4.340 0.001 0.000 0.234 133 R C 2.450 178.754 176.300 0.005 0.000 1.134 133 R CA 1.638 57.739 56.100 0.001 0.000 0.952 133 R CB -0.214 30.100 30.300 0.024 0.000 0.850 133 R HN 0.451 nan 8.270 nan 0.000 0.433 134 Q N 0.483 120.303 119.800 0.032 0.000 2.167 134 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 134 Q C 2.242 178.271 176.000 0.048 0.000 0.970 134 Q CA 1.086 56.962 55.803 0.122 0.000 0.855 134 Q CB -0.163 28.739 28.738 0.275 0.000 0.911 134 Q HN 0.426 nan 8.270 nan 0.000 0.438 135 L N 0.815 121.839 121.223 -0.332 0.000 2.131 135 L HA -0.201 4.139 4.340 0.001 0.000 0.210 135 L C 2.307 179.095 176.870 -0.137 0.000 1.092 135 L CA 1.518 55.993 54.840 -0.609 0.000 0.759 135 L CB -0.218 41.344 42.059 -0.828 0.000 0.903 135 L HN 0.233 nan 8.230 nan 0.000 0.435 136 S N -2.200 113.466 115.700 -0.057 0.000 2.441 136 S HA -0.004 4.467 4.470 0.001 0.000 0.224 136 S C 1.741 176.389 174.600 0.080 0.000 1.043 136 S CA -0.106 58.108 58.200 0.024 0.000 0.948 136 S CB -0.090 63.117 63.200 0.013 0.000 0.810 136 S HN 0.260 nan 8.310 nan 0.000 0.504 137 E N 2.107 122.356 120.200 0.083 0.000 2.077 137 E HA -0.002 4.348 4.350 0.001 0.000 0.193 137 E C 2.091 178.783 176.600 0.153 0.000 0.989 137 E CA 0.897 57.358 56.400 0.101 0.000 0.800 137 E CB -0.265 29.487 29.700 0.087 0.000 0.746 137 E HN 0.530 nan 8.360 nan 0.000 0.452 138 R N 0.110 120.743 120.500 0.223 0.000 2.235 138 R HA -0.014 4.326 4.340 0.001 0.000 0.213 138 R C 2.232 178.772 176.300 0.400 0.000 1.059 138 R CA 0.061 56.340 56.100 0.297 0.000 0.997 138 R CB -0.172 30.360 30.300 0.388 0.000 0.884 138 R HN 0.035 nan 8.270 nan 0.000 0.462 139 L N 1.475 122.926 121.223 0.379 0.000 2.127 139 L HA -0.202 4.138 4.340 0.001 0.000 0.211 139 L C 1.367 178.367 176.870 0.217 0.000 1.089 139 L CA 1.817 56.848 54.840 0.318 0.000 0.757 139 L CB -0.087 42.066 42.059 0.157 0.000 0.899 139 L HN 0.025 nan 8.230 nan 0.000 0.434 140 K N -0.893 119.613 120.400 0.177 0.000 2.459 140 K HA 0.023 4.344 4.320 0.001 0.000 0.193 140 K C 0.271 176.959 176.600 0.147 0.000 1.030 140 K CA -0.198 56.161 56.287 0.119 0.000 1.026 140 K CB -0.237 32.314 32.500 0.085 0.000 0.809 140 K HN 0.272 nan 8.250 nan 0.000 0.504 141 N N 2.139 120.978 118.700 0.232 0.000 2.525 141 N HA 0.058 4.798 4.740 0.001 0.000 0.271 141 N C -0.002 175.659 175.510 0.252 0.000 1.194 141 N CA -0.001 53.168 53.050 0.199 0.000 0.964 141 N CB 0.635 39.204 38.487 0.136 0.000 1.126 141 N HN -0.021 nan 8.380 nan 0.000 0.452 142 R N 1.708 122.304 120.500 0.160 0.000 2.734 142 R HA 0.068 4.409 4.340 0.001 0.000 0.266 142 R C 1.356 177.786 176.300 0.217 0.000 1.044 142 R CA -0.079 56.110 56.100 0.148 0.000 1.128 142 R CB 0.567 30.920 30.300 0.088 0.000 1.010 142 R HN 0.583 nan 8.270 nan 0.000 0.461 143 R N 0.344 120.979 120.500 0.224 0.000 2.083 143 R HA -0.161 4.180 4.340 0.001 0.000 0.237 143 R C 2.290 178.698 176.300 0.180 0.000 1.137 143 R CA 2.355 58.621 56.100 0.277 0.000 0.951 143 R CB -0.545 29.877 30.300 0.204 0.000 0.851 143 R HN 0.847 nan 8.270 nan 0.000 0.434 144 T N -0.781 113.841 114.554 0.113 0.000 2.746 144 T HA -0.098 4.253 4.350 0.001 0.000 0.267 144 T C 2.114 176.845 174.700 0.051 0.000 1.039 144 T CA 1.280 63.423 62.100 0.072 0.000 1.142 144 T CB -0.241 68.655 68.868 0.047 0.000 0.866 144 T HN 0.271 nan 8.240 nan 0.000 0.444 145 A N 1.501 124.352 122.820 0.053 0.000 1.902 145 A HA -0.062 4.258 4.320 0.001 0.000 0.217 145 A C 2.301 179.888 177.584 0.006 0.000 1.181 145 A CA 2.099 54.155 52.037 0.031 0.000 0.623 145 A CB -0.916 18.109 19.000 0.042 0.000 0.818 145 A HN 0.620 nan 8.150 nan 0.000 0.443 146 E N -0.364 119.831 120.200 -0.008 0.000 2.107 146 E HA -0.124 4.226 4.350 0.001 0.000 0.191 146 E C 1.754 178.324 176.600 -0.050 0.000 0.982 146 E CA 0.971 57.297 56.400 -0.124 0.000 0.809 146 E CB -0.403 28.960 29.700 -0.562 0.000 0.756 146 E HN 0.376 nan 8.360 nan 0.000 0.459 147 L N 1.096 122.334 121.223 0.024 0.000 2.012 147 L HA -0.170 4.170 4.340 0.001 0.000 0.210 147 L C 2.202 178.996 176.870 -0.127 0.000 1.073 147 L CA 2.350 57.132 54.840 -0.096 0.000 0.748 147 L CB -0.859 41.164 42.059 -0.060 0.000 0.891 147 L HN 0.193 nan 8.230 nan 0.000 0.431 148 E N -1.137 119.025 120.200 -0.062 0.000 2.051 148 E HA -0.249 4.101 4.350 0.001 0.000 0.192 148 E C 2.409 178.971 176.600 -0.062 0.000 0.991 148 E CA 1.657 58.028 56.400 -0.048 0.000 0.799 148 E CB -0.826 28.866 29.700 -0.014 0.000 0.748 148 E HN 0.635 nan 8.360 nan 0.000 0.449 149 C N 0.168 119.433 119.300 -0.059 0.000 2.393 149 C HA -0.126 4.334 4.460 0.001 0.000 0.276 149 C C 2.808 177.732 174.990 -0.111 0.000 1.215 149 C CA 1.781 60.759 59.018 -0.066 0.000 1.743 149 C CB -1.420 26.292 27.740 -0.048 0.000 2.044 149 C HN 0.584 nan 8.230 nan 0.000 0.464 150 A N 0.431 123.169 122.820 -0.137 0.000 1.877 150 A HA -0.059 4.261 4.320 0.001 0.000 0.216 150 A C 2.145 179.591 177.584 -0.230 0.000 1.186 150 A CA 1.925 53.837 52.037 -0.207 0.000 0.620 150 A CB -0.647 18.223 19.000 -0.217 0.000 0.822 150 A HN 0.601 nan 8.150 nan 0.000 0.443 151 I N 0.131 120.581 120.570 -0.200 0.000 2.286 151 I HA -0.161 4.009 4.170 0.001 0.000 0.248 151 I C 2.271 178.325 176.117 -0.104 0.000 1.115 151 I CA 1.269 62.477 61.300 -0.154 0.000 1.392 151 I CB -1.214 36.717 38.000 -0.116 0.000 1.065 151 I HN 0.353 nan 8.210 nan 0.000 0.418 152 E N 0.654 120.800 120.200 -0.091 0.000 2.153 152 E HA -0.196 4.154 4.350 0.001 0.000 0.194 152 E C 2.009 178.559 176.600 -0.083 0.000 0.988 152 E CA 0.851 57.211 56.400 -0.068 0.000 0.811 152 E CB -0.068 29.599 29.700 -0.056 0.000 0.746 152 E HN 0.462 nan 8.360 nan 0.000 0.466 153 E N 0.411 120.535 120.200 -0.126 0.000 2.072 153 E HA -0.088 4.262 4.350 0.001 0.000 0.191 153 E C 2.378 178.903 176.600 -0.126 0.000 0.985 153 E CA 0.423 56.737 56.400 -0.143 0.000 0.801 153 E CB -0.379 29.187 29.700 -0.223 0.000 0.750 153 E HN 0.086 nan 8.360 nan 0.000 0.452 154 V N 1.963 121.785 119.914 -0.155 0.000 2.324 154 V HA -0.284 3.837 4.120 0.001 0.000 0.250 154 V C 2.287 178.376 176.094 -0.008 0.000 1.060 154 V CA 1.920 64.165 62.300 -0.091 0.000 1.042 154 V CB -0.414 31.342 31.823 -0.111 0.000 0.650 154 V HN 0.243 nan 8.190 nan 0.000 0.450 155 K N -0.218 120.170 120.400 -0.020 0.000 2.097 155 K HA -0.147 4.173 4.320 0.001 0.000 0.205 155 K C 2.233 178.836 176.600 0.005 0.000 1.050 155 K CA 1.150 57.439 56.287 0.004 0.000 0.938 155 K CB -0.186 32.313 32.500 -0.002 0.000 0.718 155 K HN 0.465 nan 8.250 nan 0.000 0.442 156 K N 0.881 121.273 120.400 -0.013 0.000 2.026 156 K HA -0.091 4.230 4.320 0.001 0.000 0.208 156 K C 2.119 178.723 176.600 0.007 0.000 1.048 156 K CA 1.242 57.523 56.287 -0.010 0.000 0.929 156 K CB -0.199 32.283 32.500 -0.029 0.000 0.713 156 K HN 0.068 nan 8.250 nan 0.000 0.439 157 I N 0.967 121.542 120.570 0.008 0.000 2.163 157 I HA -0.406 3.764 4.170 0.001 0.000 0.243 157 I C 2.824 178.970 176.117 0.049 0.000 1.085 157 I CA 1.018 62.338 61.300 0.033 0.000 1.347 157 I CB -0.455 37.580 38.000 0.060 0.000 1.044 157 I HN 0.367 nan 8.210 nan 0.000 0.408 158 C N -0.057 119.275 119.300 0.054 0.000 2.413 158 C HA -0.211 4.249 4.460 0.001 0.000 0.277 158 C C 3.350 178.380 174.990 0.067 0.000 1.228 158 C CA 1.782 60.833 59.018 0.056 0.000 1.731 158 C CB -0.862 26.909 27.740 0.051 0.000 2.042 158 C HN 0.587 nan 8.230 nan 0.000 0.468 159 S N -0.245 115.499 115.700 0.073 0.000 2.374 159 S HA -0.155 4.315 4.470 0.001 0.000 0.227 159 S C 1.768 176.493 174.600 0.208 0.000 1.037 159 S CA 2.066 60.349 58.200 0.139 0.000 1.024 159 S CB -0.411 62.846 63.200 0.094 0.000 0.861 159 S HN 0.698 nan 8.310 nan 0.000 0.456 160 L N 0.482 121.769 121.223 0.106 0.000 2.109 160 L HA -0.009 4.332 4.340 0.001 0.000 0.207 160 L C 2.896 179.826 176.870 0.101 0.000 1.086 160 L CA 1.127 56.023 54.840 0.094 0.000 0.760 160 L CB -0.411 41.670 42.059 0.037 0.000 0.910 160 L HN 0.245 nan 8.230 nan 0.000 0.437 161 R N -0.008 120.536 120.500 0.073 0.000 2.081 161 R HA -0.156 4.185 4.340 0.001 0.000 0.235 161 R C 2.314 178.647 176.300 0.056 0.000 1.131 161 R CA 1.268 57.399 56.100 0.051 0.000 0.960 161 R CB -0.502 29.820 30.300 0.036 0.000 0.856 161 R HN 0.290 nan 8.270 nan 0.000 0.436 162 L N -0.226 121.039 121.223 0.071 0.000 2.043 162 L HA -0.243 4.097 4.340 0.001 0.000 0.212 162 L C 2.403 179.253 176.870 -0.033 0.000 1.075 162 L CA 1.345 56.206 54.840 0.035 0.000 0.752 162 L CB -0.495 41.545 42.059 -0.033 0.000 0.891 162 L HN 0.360 nan 8.230 nan 0.000 0.432 163 H N -1.700 117.386 119.070 0.027 0.000 2.502 163 H HA 0.002 4.558 4.556 0.001 0.000 0.283 163 H C 2.474 177.807 175.328 0.009 0.000 1.015 163 H CA 1.010 57.069 56.048 0.018 0.000 1.298 163 H CB 0.380 30.148 29.762 0.010 0.000 1.411 163 H HN 0.287 nan 8.280 nan 0.000 0.556 164 S N 0.069 115.825 115.700 0.094 0.000 2.387 164 S HA 0.038 4.509 4.470 0.001 0.000 0.226 164 S C 0.438 175.036 174.600 -0.003 0.000 1.026 164 S CA 0.624 58.847 58.200 0.038 0.000 0.972 164 S CB 0.303 63.516 63.200 0.022 0.000 0.814 164 S HN 0.218 nan 8.310 nan 0.000 0.477 165 I N 0.000 120.555 120.570 -0.026 0.000 2.984 165 I HA 0.000 4.170 4.170 0.001 0.000 0.288 165 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 165 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 165 I HN 0.000 nan 8.210 nan 0.000 0.494