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 1b6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD CEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQCRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.742 176.300 -0.930 0.000 1.140 1 M CA 0.000 54.737 55.300 -0.939 0.000 0.988 1 M CB 0.000 31.618 32.600 -1.637 0.000 1.302 2 N N 2.110 120.377 118.700 -0.722 0.000 3.039 2 N HA 0.509 5.248 4.740 -0.001 0.000 0.257 2 N C -0.026 175.333 175.510 -0.252 0.000 1.497 2 N CA -0.693 52.155 53.050 -0.336 0.000 0.861 2 N CB 0.257 38.703 38.487 -0.067 0.000 1.479 2 N HN 0.591 nan 8.380 nan 0.000 0.547 3 I N -0.380 120.156 120.570 -0.056 0.000 2.248 3 I HA -0.056 4.113 4.170 -0.001 0.000 0.248 3 I C 1.086 177.066 176.117 -0.228 0.000 1.107 3 I CA 1.483 62.689 61.300 -0.156 0.000 1.373 3 I CB -0.560 37.297 38.000 -0.238 0.000 1.055 3 I HN 0.607 nan 8.210 nan 0.000 0.418 4 F N 0.773 120.648 119.950 -0.125 0.000 2.146 4 F HA -0.131 4.396 4.527 -0.001 0.000 0.298 4 F C 2.551 178.403 175.800 0.087 0.000 1.096 4 F CA 1.745 59.723 58.000 -0.036 0.000 1.275 4 F CB -0.639 38.318 39.000 -0.073 0.000 1.008 4 F HN 0.097 nan 8.300 nan 0.000 0.480 5 E N -0.108 120.166 120.200 0.123 0.000 2.072 5 E HA -0.248 4.102 4.350 -0.001 0.000 0.191 5 E C 2.254 178.798 176.600 -0.093 0.000 0.985 5 E CA 1.154 57.547 56.400 -0.011 0.000 0.801 5 E CB -0.218 29.397 29.700 -0.142 0.000 0.750 5 E HN 0.346 nan 8.360 nan 0.000 0.452 6 M N 0.546 120.005 119.600 -0.235 0.000 2.073 6 M HA -0.240 4.239 4.480 -0.001 0.000 0.258 6 M C 2.107 178.323 176.300 -0.139 0.000 1.070 6 M CA 1.627 56.707 55.300 -0.367 0.000 1.103 6 M CB -0.079 32.294 32.600 -0.379 0.000 1.321 6 M HN 0.150 nan 8.290 nan 0.000 0.405 7 L N -0.532 120.643 121.223 -0.080 0.000 2.141 7 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 7 L C 2.599 179.429 176.870 -0.066 0.000 1.094 7 L CA 0.978 55.774 54.840 -0.073 0.000 0.763 7 L CB -0.562 41.394 42.059 -0.171 0.000 0.908 7 L HN 0.324 nan 8.230 nan 0.000 0.437 8 R N 0.831 121.324 120.500 -0.012 0.000 2.096 8 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 8 R C 2.000 178.273 176.300 -0.045 0.000 1.127 8 R CA 1.608 57.638 56.100 -0.116 0.000 0.968 8 R CB -0.512 29.770 30.300 -0.028 0.000 0.861 8 R HN 0.272 nan 8.270 nan 0.000 0.440 9 I N 0.444 121.026 120.570 0.020 0.000 2.202 9 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 9 I C 1.515 177.688 176.117 0.093 0.000 1.091 9 I CA 1.611 62.957 61.300 0.077 0.000 1.368 9 I CB -0.309 37.797 38.000 0.177 0.000 1.058 9 I HN 0.190 nan 8.210 nan 0.000 0.410 10 D N 0.401 120.878 120.400 0.128 0.000 2.144 10 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 10 D C 2.070 178.423 176.300 0.089 0.000 0.978 10 D CA 1.146 55.226 54.000 0.132 0.000 0.833 10 D CB -0.087 40.823 40.800 0.183 0.000 0.961 10 D HN 0.337 nan 8.370 nan 0.000 0.470 11 E N -0.109 120.119 120.200 0.047 0.000 2.389 11 E HA 0.218 4.567 4.350 -0.001 0.000 0.199 11 E C 1.350 177.965 176.600 0.025 0.000 0.978 11 E CA 0.461 56.906 56.400 0.075 0.000 0.912 11 E CB 0.727 30.463 29.700 0.060 0.000 0.907 11 E HN 0.198 nan 8.360 nan 0.000 0.494 12 G N 1.597 110.375 108.800 -0.036 0.000 2.750 12 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.228 12 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.228 12 G C -0.935 173.908 174.900 -0.095 0.000 1.367 12 G CA -0.085 44.972 45.100 -0.070 0.000 0.871 12 G HN 0.178 nan 8.290 nan 0.000 0.560 13 L N 0.591 121.754 121.223 -0.099 0.000 2.439 13 L HA 0.839 5.179 4.340 -0.001 0.000 0.270 13 L C -0.159 176.661 176.870 -0.084 0.000 0.972 13 L CA -0.912 53.882 54.840 -0.077 0.000 0.836 13 L CB 1.538 43.555 42.059 -0.070 0.000 1.255 13 L HN 0.832 nan 8.230 nan 0.000 0.404 14 R N 5.742 126.212 120.500 -0.049 0.000 2.628 14 R HA 0.472 4.811 4.340 -0.001 0.000 0.288 14 R C -0.175 176.165 176.300 0.067 0.000 0.980 14 R CA -0.694 55.374 56.100 -0.053 0.000 0.891 14 R CB 1.778 31.949 30.300 -0.216 0.000 1.188 14 R HN 0.735 nan 8.270 nan 0.000 0.450 15 L N 0.789 122.041 121.223 0.049 0.000 2.592 15 L HA 0.190 4.529 4.340 -0.001 0.000 0.227 15 L C 0.470 177.391 176.870 0.084 0.000 1.127 15 L CA 0.411 55.290 54.840 0.064 0.000 0.884 15 L CB -0.077 42.002 42.059 0.034 0.000 1.065 15 L HN 0.417 nan 8.230 nan 0.000 0.457 16 K N 0.611 121.079 120.400 0.114 0.000 2.318 16 K HA 0.455 4.774 4.320 -0.001 0.000 0.249 16 K C -0.348 176.382 176.600 0.217 0.000 0.942 16 K CA -0.586 55.775 56.287 0.124 0.000 0.808 16 K CB 1.488 34.040 32.500 0.087 0.000 1.189 16 K HN -0.125 nan 8.250 nan 0.000 0.428 17 I N 5.217 125.883 120.570 0.159 0.000 2.826 17 I HA -0.005 4.164 4.170 -0.001 0.000 0.295 17 I C -0.199 176.084 176.117 0.278 0.000 1.213 17 I CA 0.462 61.857 61.300 0.158 0.000 1.436 17 I CB -0.282 37.740 38.000 0.036 0.000 1.348 17 I HN 0.651 nan 8.210 nan 0.000 0.570 18 Y N 4.446 124.843 120.300 0.162 0.000 2.677 18 Y HA 0.622 5.171 4.550 -0.001 0.000 0.334 18 Y C -1.087 174.921 175.900 0.180 0.000 1.154 18 Y CA -1.603 56.589 58.100 0.153 0.000 1.070 18 Y CB 0.924 39.440 38.460 0.093 0.000 1.294 18 Y HN 0.243 nan 8.280 nan 0.000 0.475 19 K N 2.280 122.801 120.400 0.201 0.000 2.183 19 K HA 0.206 4.525 4.320 -0.001 0.000 0.274 19 K C -0.929 175.719 176.600 0.081 0.000 1.009 19 K CA -0.727 55.560 56.287 -0.001 0.000 0.888 19 K CB 1.158 33.605 32.500 -0.089 0.000 1.078 19 K HN 0.863 nan 8.250 nan 0.000 0.459 20 D N 0.613 120.997 120.400 -0.027 0.000 2.440 20 D HA 0.003 4.643 4.640 -0.001 0.000 0.269 20 D C 0.964 177.284 176.300 0.035 0.000 1.249 20 D CA -0.520 53.534 54.000 0.089 0.000 1.055 20 D CB 0.049 40.893 40.800 0.073 0.000 1.104 20 D HN 0.462 nan 8.370 nan 0.000 0.561 21 C N -0.860 118.472 119.300 0.055 0.000 2.410 21 C HA -0.048 4.411 4.460 -0.001 0.000 0.281 21 C C 1.965 176.913 174.990 -0.071 0.000 1.318 21 C CA 0.412 59.434 59.018 0.007 0.000 1.776 21 C CB -0.971 26.789 27.740 0.034 0.000 1.942 21 C HN 0.548 nan 8.230 nan 0.000 0.508 22 E N -0.148 119.969 120.200 -0.138 0.000 2.478 22 E HA 0.151 4.501 4.350 -0.001 0.000 0.194 22 E C 1.827 178.086 176.600 -0.569 0.000 1.045 22 E CA 0.856 57.052 56.400 -0.340 0.000 0.868 22 E CB -0.149 29.277 29.700 -0.457 0.000 0.885 22 E HN 0.706 nan 8.360 nan 0.000 0.505 23 G N 0.926 109.484 108.800 -0.403 0.000 2.141 23 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.231 23 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.231 23 G C -0.258 174.375 174.900 -0.445 0.000 0.984 23 G CA -0.020 44.843 45.100 -0.396 0.000 0.660 23 G HN 0.145 nan 8.290 nan 0.000 0.525 24 Y N -0.225 119.961 120.300 -0.190 0.000 2.320 24 Y HA 0.639 5.188 4.550 -0.001 0.000 0.324 24 Y C 0.755 176.520 175.900 -0.225 0.000 1.190 24 Y CA -1.792 56.175 58.100 -0.222 0.000 1.215 24 Y CB 0.471 38.865 38.460 -0.111 0.000 1.221 24 Y HN 0.154 nan 8.280 nan 0.000 0.486 25 Y N 1.281 121.629 120.300 0.080 0.000 2.544 25 Y HA 0.287 4.836 4.550 -0.001 0.000 0.330 25 Y C 0.641 176.454 175.900 -0.144 0.000 1.136 25 Y CA 0.090 58.156 58.100 -0.056 0.000 1.417 25 Y CB 0.230 38.678 38.460 -0.020 0.000 1.229 25 Y HN 0.518 nan 8.280 nan 0.000 0.532 26 T N 4.371 118.834 114.554 -0.152 0.000 2.841 26 T HA 0.730 5.080 4.350 -0.001 0.000 0.296 26 T C -1.256 173.218 174.700 -0.377 0.000 1.166 26 T CA -0.704 61.189 62.100 -0.345 0.000 1.007 26 T CB 2.136 70.639 68.868 -0.608 0.000 1.253 26 T HN 0.528 nan 8.240 nan 0.000 0.511 27 I N -0.721 119.813 120.570 -0.060 0.000 3.149 27 I HA 0.576 4.746 4.170 -0.001 0.000 0.310 27 I C 0.617 176.931 176.117 0.329 0.000 1.343 27 I CA 0.371 61.800 61.300 0.215 0.000 0.955 27 I CB 1.548 39.648 38.000 0.166 0.000 1.309 27 I HN 0.912 nan 8.210 nan 0.000 0.478 28 G N 3.713 112.696 108.800 0.306 0.000 2.591 28 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.298 28 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.298 28 G C -0.022 174.986 174.900 0.179 0.000 1.195 28 G CA 0.459 45.677 45.100 0.196 0.000 0.989 28 G HN 0.782 nan 8.290 nan 0.000 0.551 29 I N 2.666 123.304 120.570 0.115 0.000 2.234 29 I HA 0.469 4.638 4.170 -0.001 0.000 0.287 29 I C 1.463 177.720 176.117 0.233 0.000 1.131 29 I CA 0.837 62.117 61.300 -0.033 0.000 1.335 29 I CB 0.111 37.743 38.000 -0.613 0.000 1.511 29 I HN 1.728 nan 8.210 nan 0.000 0.588 30 G N 2.756 111.751 108.800 0.326 0.000 2.179 30 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.257 30 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.257 30 G C 0.218 175.287 174.900 0.280 0.000 1.010 30 G CA 0.050 45.389 45.100 0.399 0.000 0.736 30 G HN 0.741 nan 8.290 nan 0.000 0.513 31 H N -0.240 118.932 119.070 0.172 0.000 3.004 31 H HA 0.506 5.061 4.556 -0.001 0.000 0.267 31 H C 0.726 176.051 175.328 -0.005 0.000 1.165 31 H CA -0.775 55.313 56.048 0.067 0.000 1.450 31 H CB 0.307 30.128 29.762 0.099 0.000 1.488 31 H HN 0.346 nan 8.280 nan 0.000 0.478 32 L N 5.754 126.700 121.223 -0.461 0.000 2.513 32 L HA 0.030 4.369 4.340 -0.001 0.000 0.272 32 L C -0.112 176.560 176.870 -0.329 0.000 1.187 32 L CA 0.529 55.179 54.840 -0.316 0.000 0.895 32 L CB 0.208 42.108 42.059 -0.266 0.000 1.147 32 L HN 0.852 nan 8.230 nan 0.000 0.483 33 L N 3.038 124.190 121.223 -0.118 0.000 2.189 33 L HA 0.243 4.582 4.340 -0.001 0.000 0.199 33 L C 0.837 177.681 176.870 -0.044 0.000 1.074 33 L CA 0.709 55.528 54.840 -0.035 0.000 0.783 33 L CB -0.144 41.939 42.059 0.040 0.000 0.955 33 L HN 0.762 nan 8.230 nan 0.000 0.460 34 T N -1.793 112.751 114.554 -0.018 0.000 2.942 34 T HA 0.215 4.565 4.350 -0.001 0.000 0.327 34 T C -0.111 174.544 174.700 -0.075 0.000 1.360 34 T CA -0.663 61.414 62.100 -0.038 0.000 1.055 34 T CB 1.603 70.489 68.868 0.030 0.000 1.261 34 T HN -0.015 nan 8.240 nan 0.000 0.485 35 K N 1.148 121.416 120.400 -0.221 0.000 2.365 35 K HA 0.111 4.430 4.320 -0.001 0.000 0.197 35 K C 1.229 177.825 176.600 -0.006 0.000 1.042 35 K CA 0.197 56.230 56.287 -0.424 0.000 0.987 35 K CB 0.100 32.182 32.500 -0.695 0.000 0.779 35 K HN 0.618 nan 8.250 nan 0.000 0.484 36 S N 2.012 117.737 115.700 0.041 0.000 2.579 36 S HA 0.079 4.548 4.470 -0.001 0.000 0.275 36 S C -1.510 173.210 174.600 0.200 0.000 1.345 36 S CA -1.130 57.136 58.200 0.109 0.000 1.031 36 S CB 0.824 64.071 63.200 0.077 0.000 0.892 36 S HN -0.073 nan 8.310 nan 0.000 0.529 37 P HA 0.047 nan 4.420 nan 0.000 0.233 37 P C 0.404 177.895 177.300 0.319 0.000 1.167 37 P CA 0.356 63.563 63.100 0.178 0.000 0.770 37 P CB -0.180 31.581 31.700 0.101 0.000 0.837 38 S N 0.261 116.107 115.700 0.243 0.000 2.481 38 S HA 0.137 4.607 4.470 -0.001 0.000 0.276 38 S C 1.096 175.721 174.600 0.041 0.000 1.247 38 S CA -0.686 57.604 58.200 0.150 0.000 1.053 38 S CB 0.016 63.256 63.200 0.066 0.000 0.925 38 S HN -0.131 nan 8.310 nan 0.000 0.491 39 L N 6.207 127.399 121.223 -0.053 0.000 2.201 39 L HA -0.012 4.327 4.340 -0.001 0.000 0.212 39 L C 1.924 178.651 176.870 -0.238 0.000 1.105 39 L CA 1.677 56.302 54.840 -0.358 0.000 0.775 39 L CB -0.609 41.340 42.059 -0.185 0.000 0.913 39 L HN 0.701 nan 8.230 nan 0.000 0.440 40 N N 0.231 118.867 118.700 -0.106 0.000 2.080 40 N HA -0.166 4.573 4.740 -0.001 0.000 0.189 40 N C 1.892 177.358 175.510 -0.072 0.000 1.036 40 N CA 1.530 54.535 53.050 -0.074 0.000 0.846 40 N CB -0.517 37.950 38.487 -0.033 0.000 1.015 40 N HN 0.468 nan 8.380 nan 0.000 0.423 41 A N 1.596 124.386 122.820 -0.050 0.000 1.903 41 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 41 A C 2.461 180.013 177.584 -0.053 0.000 1.191 41 A CA 2.528 54.547 52.037 -0.029 0.000 0.638 41 A CB -1.017 17.988 19.000 0.008 0.000 0.823 41 A HN 0.383 nan 8.150 nan 0.000 0.451 42 A N -0.688 122.059 122.820 -0.122 0.000 1.877 42 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 42 A C 2.106 179.619 177.584 -0.119 0.000 1.186 42 A CA 2.071 54.015 52.037 -0.155 0.000 0.620 42 A CB -0.446 18.317 19.000 -0.396 0.000 0.822 42 A HN 0.532 nan 8.150 nan 0.000 0.443 43 K N 0.202 120.522 120.400 -0.134 0.000 2.057 43 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 43 K C 2.492 179.065 176.600 -0.045 0.000 1.049 43 K CA 1.546 57.784 56.287 -0.081 0.000 0.931 43 K CB -0.252 32.204 32.500 -0.073 0.000 0.714 43 K HN 0.600 nan 8.250 nan 0.000 0.440 44 S N 1.108 116.783 115.700 -0.042 0.000 2.353 44 S HA -0.219 4.250 4.470 -0.001 0.000 0.222 44 S C 1.887 176.480 174.600 -0.012 0.000 1.035 44 S CA 1.266 59.452 58.200 -0.023 0.000 1.025 44 S CB -0.261 62.927 63.200 -0.019 0.000 0.902 44 S HN 0.168 nan 8.310 nan 0.000 0.440 45 E N 1.035 121.228 120.200 -0.010 0.000 2.058 45 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 45 E C 2.111 178.724 176.600 0.022 0.000 0.997 45 E CA 1.206 57.612 56.400 0.010 0.000 0.801 45 E CB -0.805 28.904 29.700 0.014 0.000 0.746 45 E HN 0.538 nan 8.360 nan 0.000 0.450 46 L N 1.942 123.174 121.223 0.014 0.000 2.012 46 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 46 L C 1.608 178.480 176.870 0.005 0.000 1.073 46 L CA 2.001 56.852 54.840 0.019 0.000 0.748 46 L CB -0.640 41.424 42.059 0.009 0.000 0.891 46 L HN -0.061 nan 8.230 nan 0.000 0.431 47 D N -0.328 120.071 120.400 -0.002 0.000 2.104 47 D HA -0.249 4.390 4.640 -0.001 0.000 0.194 47 D C 2.159 178.458 176.300 -0.002 0.000 0.994 47 D CA 1.657 55.655 54.000 -0.004 0.000 0.830 47 D CB -0.132 40.664 40.800 -0.007 0.000 0.959 47 D HN 0.444 nan 8.370 nan 0.000 0.452 48 K N 0.594 120.995 120.400 0.001 0.000 2.057 48 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 48 K C 1.988 178.590 176.600 0.003 0.000 1.049 48 K CA 1.361 57.650 56.287 0.003 0.000 0.931 48 K CB -0.064 32.439 32.500 0.006 0.000 0.714 48 K HN 0.031 nan 8.250 nan 0.000 0.440 49 A N 1.158 123.982 122.820 0.006 0.000 1.902 49 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 49 A C 1.983 179.549 177.584 -0.030 0.000 1.181 49 A CA 1.249 53.279 52.037 -0.010 0.000 0.623 49 A CB -0.324 18.663 19.000 -0.021 0.000 0.818 49 A HN 0.333 nan 8.150 nan 0.000 0.443 50 I N -1.373 119.183 120.570 -0.022 0.000 3.030 50 I HA 0.093 4.262 4.170 -0.001 0.000 0.270 50 I C 1.769 177.880 176.117 -0.011 0.000 1.211 50 I CA 1.300 62.588 61.300 -0.020 0.000 1.479 50 I CB -1.371 36.621 38.000 -0.014 0.000 1.105 50 I HN 0.522 nan 8.210 nan 0.000 0.447 51 G N 2.933 111.728 108.800 -0.007 0.000 2.182 51 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.248 51 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.248 51 G C 0.374 175.272 174.900 -0.003 0.000 1.042 51 G CA 0.583 45.680 45.100 -0.004 0.000 0.775 51 G HN 0.610 nan 8.290 nan 0.000 0.501 52 R N -1.865 118.633 120.500 -0.004 0.000 2.733 52 R HA 0.490 4.829 4.340 -0.001 0.000 0.272 52 R C -1.235 175.063 176.300 -0.003 0.000 1.029 52 R CA -0.852 55.246 56.100 -0.003 0.000 0.888 52 R CB 0.263 30.562 30.300 -0.002 0.000 1.251 52 R HN 0.037 nan 8.270 nan 0.000 0.464 53 N N 0.459 119.158 118.700 -0.003 0.000 2.415 53 N HA 0.079 4.818 4.740 -0.001 0.000 0.246 53 N C 0.445 175.954 175.510 -0.003 0.000 1.078 53 N CA 0.104 53.152 53.050 -0.004 0.000 0.942 53 N CB 1.348 39.833 38.487 -0.004 0.000 1.140 53 N HN 0.667 nan 8.380 nan 0.000 0.501 54 T N -0.209 114.343 114.554 -0.003 0.000 3.037 54 T HA 0.084 4.434 4.350 -0.001 0.000 0.251 54 T C 0.770 175.470 174.700 -0.000 0.000 1.079 54 T CA -0.237 61.863 62.100 -0.000 0.000 1.067 54 T CB -0.009 68.860 68.868 0.001 0.000 0.948 54 T HN 0.453 nan 8.240 nan 0.000 0.496 55 N N 1.441 120.138 118.700 -0.005 0.000 2.721 55 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 55 N C 1.056 176.563 175.510 -0.004 0.000 1.072 55 N CA 1.261 54.307 53.050 -0.006 0.000 0.710 55 N CB -1.656 36.829 38.487 -0.003 0.000 0.993 55 N HN 1.052 nan 8.380 nan 0.000 0.547 56 G N -2.831 105.965 108.800 -0.007 0.000 2.175 56 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.265 56 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.265 56 G C 0.041 174.954 174.900 0.021 0.000 0.979 56 G CA 0.691 45.790 45.100 -0.002 0.000 0.663 56 G HN 0.674 nan 8.290 nan 0.000 0.533 57 V N 1.351 121.277 119.914 0.020 0.000 2.680 57 V HA 0.830 4.949 4.120 -0.001 0.000 0.309 57 V C 0.545 176.654 176.094 0.026 0.000 1.052 57 V CA -0.480 61.838 62.300 0.029 0.000 0.908 57 V CB 1.893 33.730 31.823 0.022 0.000 1.001 57 V HN 0.721 nan 8.190 nan 0.000 0.431 58 I N 0.238 120.827 120.570 0.033 0.000 3.145 58 I HA 0.874 5.043 4.170 -0.001 0.000 0.313 58 I C 0.157 176.289 176.117 0.024 0.000 1.122 58 I CA -0.632 60.684 61.300 0.026 0.000 0.987 58 I CB 2.529 40.547 38.000 0.029 0.000 1.236 58 I HN 0.672 nan 8.210 nan 0.000 0.453 59 T N -0.948 113.617 114.554 0.019 0.000 2.902 59 T HA 0.305 4.654 4.350 -0.001 0.000 0.280 59 T C 0.794 175.507 174.700 0.021 0.000 0.992 59 T CA -0.514 61.596 62.100 0.017 0.000 1.015 59 T CB 1.731 70.606 68.868 0.012 0.000 1.044 59 T HN 0.878 nan 8.240 nan 0.000 0.520 60 K N 0.298 120.709 120.400 0.017 0.000 2.044 60 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 60 K C 1.677 178.293 176.600 0.026 0.000 1.049 60 K CA 2.037 58.335 56.287 0.019 0.000 0.927 60 K CB -0.311 32.195 32.500 0.011 0.000 0.713 60 K HN 0.653 nan 8.250 nan 0.000 0.443 61 D N 0.530 120.942 120.400 0.020 0.000 2.104 61 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 61 D C 1.789 178.106 176.300 0.029 0.000 0.994 61 D CA 1.337 55.350 54.000 0.021 0.000 0.830 61 D CB 0.010 40.817 40.800 0.012 0.000 0.959 61 D HN 0.376 nan 8.370 nan 0.000 0.452 62 E N 0.522 120.737 120.200 0.024 0.000 2.077 62 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 62 E C 2.128 178.749 176.600 0.035 0.000 0.989 62 E CA 0.845 57.258 56.400 0.021 0.000 0.800 62 E CB -0.018 29.690 29.700 0.013 0.000 0.746 62 E HN 0.173 nan 8.360 nan 0.000 0.452 63 A N 1.434 124.283 122.820 0.047 0.000 1.908 63 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 63 A C 1.885 179.545 177.584 0.126 0.000 1.181 63 A CA 1.607 53.687 52.037 0.071 0.000 0.627 63 A CB -0.417 18.619 19.000 0.059 0.000 0.818 63 A HN 0.191 nan 8.150 nan 0.000 0.445 64 E N -0.702 119.572 120.200 0.123 0.000 2.208 64 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 64 E C 2.002 178.715 176.600 0.188 0.000 0.988 64 E CA 1.158 57.677 56.400 0.198 0.000 0.828 64 E CB -0.086 29.695 29.700 0.134 0.000 0.763 64 E HN 0.671 nan 8.360 nan 0.000 0.478 65 K N 1.344 121.810 120.400 0.109 0.000 2.026 65 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 65 K C 2.055 178.716 176.600 0.102 0.000 1.048 65 K CA 0.868 57.203 56.287 0.080 0.000 0.929 65 K CB -0.053 32.469 32.500 0.037 0.000 0.713 65 K HN 0.032 nan 8.250 nan 0.000 0.439 66 L N 0.084 121.357 121.223 0.084 0.000 2.042 66 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 66 L C 2.401 179.423 176.870 0.254 0.000 1.076 66 L CA 1.146 56.014 54.840 0.048 0.000 0.749 66 L CB -0.538 41.445 42.059 -0.127 0.000 0.893 66 L HN 0.240 nan 8.230 nan 0.000 0.432 67 F N 1.403 121.452 119.950 0.165 0.000 2.102 67 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 67 F C 2.466 178.457 175.800 0.319 0.000 1.105 67 F CA 1.449 59.619 58.000 0.284 0.000 1.239 67 F CB -0.581 38.574 39.000 0.257 0.000 0.991 67 F HN 0.095 nan 8.300 nan 0.000 0.474 68 N N 0.605 119.457 118.700 0.254 0.000 2.094 68 N HA -0.219 4.520 4.740 -0.001 0.000 0.191 68 N C 1.846 177.438 175.510 0.136 0.000 1.023 68 N CA 1.777 54.932 53.050 0.176 0.000 0.857 68 N CB -0.559 37.986 38.487 0.097 0.000 1.013 68 N HN 0.534 nan 8.380 nan 0.000 0.426 69 Q N 0.210 120.088 119.800 0.130 0.000 2.124 69 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 69 Q C 1.122 177.192 176.000 0.115 0.000 0.977 69 Q CA 1.042 56.905 55.803 0.100 0.000 0.850 69 Q CB 0.010 28.795 28.738 0.078 0.000 0.901 69 Q HN 0.332 nan 8.270 nan 0.000 0.429 70 D N -0.111 120.403 120.400 0.191 0.000 2.144 70 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 70 D C 1.948 178.374 176.300 0.210 0.000 0.978 70 D CA 0.838 54.968 54.000 0.217 0.000 0.833 70 D CB -0.042 40.979 40.800 0.368 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.470 71 V N 0.920 120.904 119.914 0.117 0.000 2.358 71 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 71 V C 2.084 178.155 176.094 -0.039 0.000 1.047 71 V CA 1.773 64.026 62.300 -0.078 0.000 1.035 71 V CB -0.448 30.997 31.823 -0.629 0.000 0.658 71 V HN 0.091 nan 8.190 nan 0.000 0.452 72 D N 0.242 120.647 120.400 0.008 0.000 2.178 72 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 72 D C 2.061 178.364 176.300 0.005 0.000 0.980 72 D CA 1.398 55.407 54.000 0.014 0.000 0.842 72 D CB -0.080 40.745 40.800 0.040 0.000 0.948 72 D HN 0.388 nan 8.370 nan 0.000 0.472 73 A N 0.170 123.002 122.820 0.020 0.000 1.929 73 A HA 0.143 4.462 4.320 -0.001 0.000 0.216 73 A C 2.312 179.891 177.584 -0.008 0.000 1.176 73 A CA 1.720 53.761 52.037 0.006 0.000 0.628 73 A CB -0.821 18.187 19.000 0.013 0.000 0.816 73 A HN 0.304 nan 8.150 nan 0.000 0.444 74 A N -0.435 122.391 122.820 0.011 0.000 1.873 74 A HA 0.034 4.353 4.320 -0.001 0.000 0.215 74 A C 2.206 179.771 177.584 -0.031 0.000 1.186 74 A CA 1.644 53.688 52.037 0.012 0.000 0.616 74 A CB -0.973 18.084 19.000 0.095 0.000 0.823 74 A HN 0.350 nan 8.150 nan 0.000 0.442 75 V N 0.327 120.212 119.914 -0.049 0.000 2.282 75 V HA -0.318 3.801 4.120 -0.001 0.000 0.249 75 V C 2.668 178.671 176.094 -0.151 0.000 1.057 75 V CA 2.414 64.645 62.300 -0.114 0.000 1.032 75 V CB -0.851 30.919 31.823 -0.089 0.000 0.645 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 R N -0.065 120.380 120.500 -0.092 0.000 2.115 76 R HA -0.083 4.257 4.340 -0.001 0.000 0.230 76 R C 2.454 178.707 176.300 -0.079 0.000 1.111 76 R CA 1.299 57.349 56.100 -0.083 0.000 0.976 76 R CB -0.749 29.522 30.300 -0.048 0.000 0.870 76 R HN 0.612 nan 8.270 nan 0.000 0.445 77 G N 1.362 110.123 108.800 -0.065 0.000 2.402 77 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 77 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 77 G C 1.465 176.324 174.900 -0.067 0.000 1.162 77 G CA 0.419 45.487 45.100 -0.054 0.000 0.777 77 G HN 0.131 nan 8.290 nan 0.000 0.539 78 I N 0.548 121.062 120.570 -0.093 0.000 2.091 78 I HA -0.202 3.967 4.170 -0.001 0.000 0.239 78 I C 2.672 178.704 176.117 -0.142 0.000 1.061 78 I CA 1.054 62.284 61.300 -0.117 0.000 1.317 78 I CB -0.236 37.649 38.000 -0.193 0.000 1.031 78 I HN 0.123 nan 8.210 nan 0.000 0.401 79 L N -0.175 120.928 121.223 -0.201 0.000 2.265 79 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 79 L C 2.280 179.098 176.870 -0.088 0.000 1.117 79 L CA 1.067 55.803 54.840 -0.174 0.000 0.782 79 L CB -0.506 41.425 42.059 -0.214 0.000 0.914 79 L HN 0.188 nan 8.230 nan 0.000 0.441 80 R N -0.551 119.907 120.500 -0.069 0.000 2.362 80 R HA 0.099 4.438 4.340 -0.001 0.000 0.227 80 R C 0.440 176.722 176.300 -0.030 0.000 0.905 80 R CA -0.161 55.914 56.100 -0.042 0.000 1.067 80 R CB 0.152 30.429 30.300 -0.037 0.000 1.078 80 R HN 0.232 nan 8.270 nan 0.000 0.516 81 N N 0.419 119.100 118.700 -0.032 0.000 2.426 81 N HA 0.102 4.842 4.740 -0.001 0.000 0.275 81 N C 0.444 175.949 175.510 -0.007 0.000 1.019 81 N CA 0.093 53.133 53.050 -0.018 0.000 0.941 81 N CB 1.814 40.292 38.487 -0.016 0.000 1.123 81 N HN 0.004 nan 8.380 nan 0.000 0.486 82 A N 4.449 127.268 122.820 -0.002 0.000 1.933 82 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 82 A C 1.974 179.564 177.584 0.011 0.000 1.175 82 A CA 1.223 53.262 52.037 0.004 0.000 0.628 82 A CB -0.084 18.918 19.000 0.003 0.000 0.814 82 A HN 0.597 nan 8.150 nan 0.000 0.444 83 K N -0.857 119.551 120.400 0.013 0.000 2.076 83 K HA 0.106 4.425 4.320 -0.001 0.000 0.204 83 K C 1.747 178.365 176.600 0.029 0.000 1.051 83 K CA 0.680 56.978 56.287 0.020 0.000 0.949 83 K CB -0.523 31.990 32.500 0.020 0.000 0.726 83 K HN 0.365 nan 8.250 nan 0.000 0.443 84 L N 1.375 122.613 121.223 0.026 0.000 2.068 84 L HA 0.023 4.362 4.340 -0.001 0.000 0.204 84 L C 2.229 179.137 176.870 0.062 0.000 1.076 84 L CA 1.450 56.315 54.840 0.041 0.000 0.753 84 L CB -0.873 41.197 42.059 0.019 0.000 0.910 84 L HN 0.132 nan 8.230 nan 0.000 0.439 85 K N -0.035 120.386 120.400 0.035 0.000 2.034 85 K HA -0.199 4.121 4.320 -0.001 0.000 0.214 85 K C -0.478 176.181 176.600 0.098 0.000 1.051 85 K CA 2.077 58.392 56.287 0.046 0.000 0.931 85 K CB -0.981 31.527 32.500 0.012 0.000 0.715 85 K HN 0.238 nan 8.250 nan 0.000 0.446 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.562 178.916 177.300 0.090 0.000 1.148 86 P CA 1.095 64.237 63.100 0.070 0.000 0.822 86 P CB -0.070 31.656 31.700 0.044 0.000 0.784 87 V N -1.011 118.964 119.914 0.101 0.000 2.270 87 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 87 V C 2.562 178.753 176.094 0.162 0.000 1.043 87 V CA 1.656 64.023 62.300 0.112 0.000 1.014 87 V CB -1.735 30.148 31.823 0.099 0.000 0.645 87 V HN -0.035 nan 8.190 nan 0.000 0.447 88 Y N 1.607 121.940 120.300 0.055 0.000 2.165 88 Y HA -0.277 4.271 4.550 -0.002 0.000 0.286 88 Y C 2.348 178.279 175.900 0.051 0.000 1.155 88 Y CA 2.100 60.233 58.100 0.056 0.000 1.164 88 Y CB -0.336 38.146 38.460 0.037 0.000 0.978 88 Y HN 0.295 nan 8.280 nan 0.000 0.513 89 D N -0.873 119.681 120.400 0.257 0.000 2.218 89 D HA -0.154 4.486 4.640 -0.001 0.000 0.204 89 D C 2.334 178.679 176.300 0.076 0.000 0.976 89 D CA 1.541 55.638 54.000 0.162 0.000 0.853 89 D CB -0.370 40.508 40.800 0.130 0.000 0.939 89 D HN 0.489 nan 8.370 nan 0.000 0.481 90 S N -0.760 114.986 115.700 0.076 0.000 2.527 90 S HA 0.047 4.517 4.470 -0.001 0.000 0.222 90 S C 0.917 175.563 174.600 0.077 0.000 0.985 90 S CA -0.164 58.077 58.200 0.068 0.000 0.921 90 S CB -0.023 63.218 63.200 0.067 0.000 0.772 90 S HN 0.064 nan 8.310 nan 0.000 0.529 91 L N 2.187 123.426 121.223 0.028 0.000 2.375 91 L HA 0.489 4.828 4.340 -0.001 0.000 0.268 91 L C 0.124 176.951 176.870 -0.072 0.000 1.058 91 L CA -1.097 53.755 54.840 0.020 0.000 0.803 91 L CB 0.933 42.975 42.059 -0.029 0.000 1.212 91 L HN 0.292 nan 8.230 nan 0.000 0.451 92 D N 0.265 120.621 120.400 -0.074 0.000 2.398 92 D HA 0.249 4.888 4.640 -0.001 0.000 0.247 92 D C 0.916 177.102 176.300 -0.190 0.000 1.227 92 D CA -0.056 53.874 54.000 -0.117 0.000 0.980 92 D CB 0.929 41.654 40.800 -0.124 0.000 1.106 92 D HN 0.549 nan 8.370 nan 0.000 0.493 93 A N 0.271 122.996 122.820 -0.159 0.000 1.940 93 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 93 A C 2.157 179.613 177.584 -0.213 0.000 1.176 93 A CA 1.601 53.547 52.037 -0.152 0.000 0.631 93 A CB -1.050 17.915 19.000 -0.058 0.000 0.814 93 A HN 0.437 nan 8.150 nan 0.000 0.446 94 V N -0.088 119.633 119.914 -0.322 0.000 2.307 94 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 94 V C 2.581 178.332 176.094 -0.571 0.000 1.045 94 V CA 2.162 64.103 62.300 -0.598 0.000 1.024 94 V CB -0.810 30.522 31.823 -0.819 0.000 0.651 94 V HN 0.537 nan 8.190 nan 0.000 0.449 95 R N -0.297 119.937 120.500 -0.444 0.000 2.148 95 R HA -0.081 4.259 4.340 -0.001 0.000 0.227 95 R C 2.501 178.635 176.300 -0.277 0.000 1.103 95 R CA 1.035 56.910 56.100 -0.375 0.000 0.983 95 R CB -0.329 29.830 30.300 -0.235 0.000 0.874 95 R HN 0.463 nan 8.270 nan 0.000 0.451 96 R N 0.565 120.893 120.500 -0.286 0.000 2.083 96 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 96 R C 2.375 178.588 176.300 -0.145 0.000 1.137 96 R CA 1.559 57.472 56.100 -0.312 0.000 0.951 96 R CB -0.390 29.585 30.300 -0.542 0.000 0.851 96 R HN 0.211 nan 8.270 nan 0.000 0.434 97 A N 1.036 123.753 122.820 -0.172 0.000 1.908 97 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 97 A C 2.343 179.828 177.584 -0.166 0.000 1.181 97 A CA 1.778 53.760 52.037 -0.092 0.000 0.627 97 A CB -0.681 18.327 19.000 0.012 0.000 0.818 97 A HN 0.433 nan 8.150 nan 0.000 0.445 98 A N -0.711 121.883 122.820 -0.377 0.000 1.933 98 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 98 A C 2.125 179.503 177.584 -0.343 0.000 1.175 98 A CA 1.706 53.402 52.037 -0.569 0.000 0.628 98 A CB -0.521 17.699 19.000 -1.299 0.000 0.814 98 A HN 0.693 nan 8.150 nan 0.000 0.444 99 L N -0.325 120.841 121.223 -0.096 0.000 2.156 99 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 99 L C 2.131 179.060 176.870 0.099 0.000 1.095 99 L CA 1.385 56.340 54.840 0.191 0.000 0.770 99 L CB -0.302 41.930 42.059 0.289 0.000 0.914 99 L HN 0.416 nan 8.230 nan 0.000 0.439 100 I N -0.244 120.372 120.570 0.077 0.000 2.226 100 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 100 I C 2.354 178.507 176.117 0.061 0.000 1.100 100 I CA 1.297 62.639 61.300 0.071 0.000 1.374 100 I CB -0.627 37.400 38.000 0.046 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.376 120.086 118.700 0.017 0.000 2.061 101 N HA -0.221 4.519 4.740 -0.001 0.000 0.193 101 N C 1.943 177.523 175.510 0.117 0.000 1.030 101 N CA 1.857 54.939 53.050 0.053 0.000 0.856 101 N CB -0.117 38.394 38.487 0.040 0.000 1.023 101 N HN 0.294 nan 8.380 nan 0.000 0.424 102 M N -0.133 119.491 119.600 0.040 0.000 2.086 102 M HA -0.138 4.342 4.480 -0.001 0.000 0.261 102 M C 2.207 178.475 176.300 -0.054 0.000 1.067 102 M CA 1.125 56.368 55.300 -0.094 0.000 1.116 102 M CB -0.136 32.292 32.600 -0.287 0.000 1.348 102 M HN -0.049 nan 8.290 nan 0.000 0.407 103 V N -0.163 119.753 119.914 0.003 0.000 2.343 103 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 103 V C 2.099 178.240 176.094 0.077 0.000 1.051 103 V CA 1.890 64.199 62.300 0.016 0.000 1.036 103 V CB -0.842 30.994 31.823 0.021 0.000 0.654 103 V HN 0.392 nan 8.190 nan 0.000 0.451 104 F N 0.681 120.625 119.950 -0.010 0.000 2.126 104 F HA -0.261 4.265 4.527 -0.002 0.000 0.299 104 F C 2.586 178.409 175.800 0.039 0.000 1.096 104 F CA 2.442 60.456 58.000 0.024 0.000 1.255 104 F CB -0.137 38.896 39.000 0.055 0.000 0.997 104 F HN 0.157 nan 8.300 nan 0.000 0.479 105 Q N 0.075 120.052 119.800 0.296 0.000 2.062 105 Q HA -0.146 4.193 4.340 -0.001 0.000 0.196 105 Q C 1.969 178.016 176.000 0.079 0.000 0.967 105 Q CA 1.771 57.709 55.803 0.224 0.000 0.832 105 Q CB -0.083 28.832 28.738 0.295 0.000 0.899 105 Q HN 0.620 nan 8.270 nan 0.000 0.442 106 M N -2.170 117.438 119.600 0.014 0.000 2.313 106 M HA 0.395 4.874 4.480 -0.001 0.000 0.273 106 M C 0.372 176.658 176.300 -0.023 0.000 1.049 106 M CA 0.585 55.881 55.300 -0.008 0.000 1.004 106 M CB 1.375 33.954 32.600 -0.035 0.000 1.461 106 M HN 0.125 nan 8.290 nan 0.000 0.514 107 G N 2.049 110.825 108.800 -0.041 0.000 2.733 107 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.686 107 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.686 107 G C -0.140 174.741 174.900 -0.032 0.000 1.373 107 G CA 0.093 45.168 45.100 -0.043 0.000 0.838 107 G HN 0.574 nan 8.290 nan 0.000 0.588 108 E N -0.477 119.707 120.200 -0.028 0.000 2.085 108 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 108 E C 2.673 179.271 176.600 -0.004 0.000 0.994 108 E CA 2.319 58.708 56.400 -0.019 0.000 0.801 108 E CB -0.116 29.571 29.700 -0.022 0.000 0.743 108 E HN 0.693 nan 8.360 nan 0.000 0.453 109 T N -0.631 113.923 114.554 -0.001 0.000 2.701 109 T HA -0.106 4.244 4.350 -0.001 0.000 0.263 109 T C 1.878 176.603 174.700 0.042 0.000 1.040 109 T CA 1.043 63.152 62.100 0.015 0.000 1.147 109 T CB -0.865 68.007 68.868 0.006 0.000 0.865 109 T HN 0.348 nan 8.240 nan 0.000 0.426 110 G N 1.496 110.323 108.800 0.044 0.000 2.476 110 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 110 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 110 G C 1.713 176.712 174.900 0.165 0.000 1.164 110 G CA 1.149 46.309 45.100 0.100 0.000 0.768 110 G HN 0.452 nan 8.290 nan 0.000 0.560 111 V N 1.626 121.560 119.914 0.033 0.000 2.343 111 V HA -0.106 4.013 4.120 -0.001 0.000 0.247 111 V C 3.317 179.465 176.094 0.089 0.000 1.051 111 V CA 1.859 64.137 62.300 -0.038 0.000 1.036 111 V CB -0.998 30.738 31.823 -0.146 0.000 0.654 111 V HN 0.477 nan 8.190 nan 0.000 0.451 112 A N 0.797 123.658 122.820 0.068 0.000 2.076 112 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 112 A C 2.260 179.904 177.584 0.100 0.000 1.160 112 A CA 1.706 53.783 52.037 0.066 0.000 0.653 112 A CB -1.001 18.020 19.000 0.035 0.000 0.801 112 A HN 0.578 nan 8.150 nan 0.000 0.455 113 G N -2.201 106.688 108.800 0.148 0.000 2.679 113 G HA2 0.094 4.053 3.960 -0.001 0.000 0.212 113 G HA3 0.094 4.053 3.960 -0.001 0.000 0.212 113 G C 0.353 175.317 174.900 0.107 0.000 1.137 113 G CA 0.095 45.262 45.100 0.112 0.000 0.787 113 G HN 0.390 nan 8.290 nan 0.000 0.534 114 F N 1.601 121.532 119.950 -0.031 0.000 2.894 114 F HA 0.278 4.803 4.527 -0.002 0.000 0.310 114 F C 1.915 177.694 175.800 -0.034 0.000 1.204 114 F CA -0.504 57.477 58.000 -0.032 0.000 1.290 114 F CB -0.018 38.947 39.000 -0.058 0.000 1.317 114 F HN -0.087 nan 8.300 nan 0.000 0.545 115 T N -0.121 114.486 114.554 0.087 0.000 2.597 115 T HA -0.270 4.079 4.350 -0.001 0.000 0.267 115 T C 2.048 176.765 174.700 0.029 0.000 1.053 115 T CA 2.024 64.150 62.100 0.042 0.000 1.165 115 T CB -0.095 68.780 68.868 0.012 0.000 0.863 115 T HN 0.348 nan 8.240 nan 0.000 0.427 116 N N 0.937 119.647 118.700 0.016 0.000 2.104 116 N HA -0.056 4.683 4.740 -0.001 0.000 0.190 116 N C 2.212 177.727 175.510 0.010 0.000 1.024 116 N CA 1.198 54.251 53.050 0.004 0.000 0.853 116 N CB -0.653 37.829 38.487 -0.009 0.000 1.008 116 N HN 0.277 nan 8.380 nan 0.000 0.424 117 S N 1.186 116.911 115.700 0.042 0.000 2.368 117 S HA 0.063 4.532 4.470 -0.001 0.000 0.224 117 S C 2.163 176.748 174.600 -0.026 0.000 1.029 117 S CA 0.527 58.742 58.200 0.024 0.000 0.988 117 S CB -0.222 63.037 63.200 0.099 0.000 0.838 117 S HN 0.231 nan 8.310 nan 0.000 0.462 118 L N 1.010 122.235 121.223 0.002 0.000 2.042 118 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 118 L C 2.746 179.605 176.870 -0.017 0.000 1.076 118 L CA 1.355 56.187 54.840 -0.015 0.000 0.749 118 L CB -0.475 41.595 42.059 0.019 0.000 0.893 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 R N 0.240 120.731 120.500 -0.014 0.000 2.092 119 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 119 R C 2.310 178.578 176.300 -0.053 0.000 1.119 119 R CA 1.313 57.397 56.100 -0.026 0.000 0.970 119 R CB -0.097 30.189 30.300 -0.023 0.000 0.864 119 R HN 0.303 nan 8.270 nan 0.000 0.440 120 M N 0.346 119.912 119.600 -0.058 0.000 2.175 120 M HA -0.148 4.331 4.480 -0.001 0.000 0.264 120 M C 2.113 178.336 176.300 -0.129 0.000 1.063 120 M CA 1.455 56.699 55.300 -0.093 0.000 1.119 120 M CB -0.120 32.435 32.600 -0.074 0.000 1.377 120 M HN 0.159 nan 8.290 nan 0.000 0.415 121 L N -0.438 120.741 121.223 -0.074 0.000 2.046 121 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 121 L C 2.478 179.319 176.870 -0.048 0.000 1.077 121 L CA 1.330 56.169 54.840 -0.002 0.000 0.747 121 L CB -0.730 41.357 42.059 0.046 0.000 0.896 121 L HN 0.363 nan 8.230 nan 0.000 0.432 122 Q N -0.226 119.548 119.800 -0.042 0.000 2.234 122 Q HA -0.222 4.117 4.340 -0.001 0.000 0.206 122 Q C 1.654 177.588 176.000 -0.111 0.000 0.980 122 Q CA 1.251 57.030 55.803 -0.039 0.000 0.869 122 Q CB 0.084 28.809 28.738 -0.021 0.000 0.912 122 Q HN 0.580 nan 8.270 nan 0.000 0.436 123 Q N -1.662 118.028 119.800 -0.184 0.000 2.247 123 Q HA 0.122 4.461 4.340 -0.001 0.000 0.204 123 Q C 0.185 175.943 176.000 -0.404 0.000 0.872 123 Q CA -0.120 55.550 55.803 -0.223 0.000 0.951 123 Q CB 0.671 29.301 28.738 -0.180 0.000 1.099 123 Q HN 0.369 nan 8.270 nan 0.000 0.501 124 C N 1.137 120.007 119.300 -0.716 0.000 4.497 124 C HA -0.157 4.302 4.460 -0.001 0.000 0.292 124 C C 0.290 174.420 174.990 -1.433 0.000 1.366 124 C CA 0.329 58.445 59.018 -1.503 0.000 1.987 124 C CB -2.591 24.667 27.740 -0.803 0.000 1.241 124 C HN 0.486 nan 8.230 nan 0.000 0.788 125 R N -0.730 119.243 120.500 -0.879 0.000 3.559 125 R HA 0.252 4.592 4.340 -0.001 0.000 0.273 125 R C 1.139 177.307 176.300 -0.219 0.000 1.423 125 R CA -0.459 55.365 56.100 -0.460 0.000 1.581 125 R CB 0.014 30.168 30.300 -0.243 0.000 1.338 125 R HN 0.781 nan 8.270 nan 0.000 0.667 126 W N 0.547 121.846 121.300 -0.002 0.000 2.304 126 W HA -0.232 4.428 4.660 0.000 0.000 0.315 126 W C 1.102 177.629 176.519 0.013 0.000 1.233 126 W CA 0.568 57.920 57.345 0.012 0.000 1.261 126 W CB -0.118 29.359 29.460 0.029 0.000 1.150 126 W HN 0.315 nan 8.180 nan 0.000 0.494 127 D N 0.134 120.660 120.400 0.211 0.000 2.149 127 D HA -0.120 4.519 4.640 -0.001 0.000 0.201 127 D C 1.803 178.146 176.300 0.072 0.000 0.972 127 D CA 1.450 55.525 54.000 0.125 0.000 0.835 127 D CB -0.561 40.291 40.800 0.088 0.000 0.966 127 D HN 0.337 nan 8.370 nan 0.000 0.476 128 E N 0.981 121.201 120.200 0.034 0.000 2.106 128 E HA -0.050 4.299 4.350 -0.001 0.000 0.192 128 E C 2.108 178.718 176.600 0.017 0.000 0.984 128 E CA 0.953 57.357 56.400 0.008 0.000 0.806 128 E CB -0.079 29.608 29.700 -0.023 0.000 0.750 128 E HN 0.177 nan 8.360 nan 0.000 0.458 129 A N 1.700 124.537 122.820 0.029 0.000 1.908 129 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 129 A C 2.428 180.043 177.584 0.051 0.000 1.181 129 A CA 1.789 53.842 52.037 0.027 0.000 0.627 129 A CB -0.749 18.261 19.000 0.017 0.000 0.818 129 A HN 0.300 nan 8.150 nan 0.000 0.445 130 A N -0.684 122.190 122.820 0.089 0.000 1.902 130 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 130 A C 2.228 179.836 177.584 0.040 0.000 1.181 130 A CA 1.719 53.814 52.037 0.097 0.000 0.623 130 A CB -0.868 18.200 19.000 0.115 0.000 0.818 130 A HN 0.384 nan 8.150 nan 0.000 0.443 131 V N 1.094 121.019 119.914 0.019 0.000 2.295 131 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 131 V C 2.506 178.589 176.094 -0.019 0.000 1.049 131 V CA 2.142 64.429 62.300 -0.022 0.000 1.024 131 V CB -0.938 30.876 31.823 -0.016 0.000 0.648 131 V HN 0.745 nan 8.190 nan 0.000 0.447 132 N N 0.219 118.927 118.700 0.014 0.000 2.120 132 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 132 N C 1.929 177.494 175.510 0.091 0.000 1.024 132 N CA 1.514 54.582 53.050 0.031 0.000 0.852 132 N CB -0.093 38.413 38.487 0.031 0.000 1.003 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 L N 0.994 122.307 121.223 0.150 0.000 2.079 133 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 133 L C 2.567 179.629 176.870 0.319 0.000 1.081 133 L CA 1.376 56.421 54.840 0.341 0.000 0.752 133 L CB -0.447 41.834 42.059 0.371 0.000 0.896 133 L HN 0.188 nan 8.230 nan 0.000 0.433 134 A N -0.413 122.407 122.820 -0.000 0.000 2.125 134 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 134 A C 1.351 178.788 177.584 -0.244 0.000 1.156 134 A CA 0.976 52.743 52.037 -0.449 0.000 0.671 134 A CB -0.347 18.150 19.000 -0.840 0.000 0.794 134 A HN 0.306 nan 8.150 nan 0.000 0.459 135 K N 1.675 122.050 120.400 -0.042 0.000 2.502 135 K HA 0.255 4.575 4.320 -0.001 0.000 0.244 135 K C -0.625 176.019 176.600 0.072 0.000 1.249 135 K CA 0.255 56.545 56.287 0.004 0.000 1.193 135 K CB -0.105 32.387 32.500 -0.014 0.000 1.674 135 K HN 0.490 nan 8.250 nan 0.000 0.302 136 S N -1.155 114.649 115.700 0.173 0.000 2.547 136 S HA 0.273 4.742 4.470 -0.001 0.000 0.270 136 S C 0.558 175.316 174.600 0.264 0.000 1.150 136 S CA -1.183 57.142 58.200 0.209 0.000 0.850 136 S CB 1.952 65.406 63.200 0.424 0.000 1.118 136 S HN 0.478 nan 8.310 nan 0.000 0.461 137 R N -0.019 120.604 120.500 0.205 0.000 2.103 137 R HA -0.172 4.168 4.340 -0.001 0.000 0.242 137 R C 1.850 178.326 176.300 0.293 0.000 1.142 137 R CA 2.398 58.620 56.100 0.203 0.000 0.960 137 R CB -0.513 29.881 30.300 0.157 0.000 0.858 137 R HN 0.806 nan 8.270 nan 0.000 0.439 138 W N 0.604 122.041 121.300 0.228 0.000 2.315 138 W HA -0.323 4.337 4.660 -0.000 0.000 0.323 138 W C 1.966 178.620 176.519 0.225 0.000 1.233 138 W CA 2.020 59.515 57.345 0.250 0.000 1.267 138 W CB -1.120 28.567 29.460 0.378 0.000 1.160 138 W HN 0.221 nan 8.180 nan 0.000 0.474 139 Y N 1.829 122.123 120.300 -0.009 0.000 2.181 139 Y HA -0.247 4.303 4.550 -0.001 0.000 0.288 139 Y C 2.292 178.114 175.900 -0.129 0.000 1.146 139 Y CA 2.612 60.552 58.100 -0.267 0.000 1.164 139 Y CB -0.904 37.507 38.460 -0.082 0.000 0.982 139 Y HN -0.025 nan 8.280 nan 0.000 0.515 140 N N -0.327 118.414 118.700 0.068 0.000 2.396 140 N HA -0.123 4.616 4.740 -0.001 0.000 0.180 140 N C 1.508 176.972 175.510 -0.077 0.000 1.028 140 N CA 0.951 53.987 53.050 -0.024 0.000 0.893 140 N CB -0.056 38.489 38.487 0.097 0.000 0.967 140 N HN 0.522 nan 8.380 nan 0.000 0.440 141 Q N -0.107 119.671 119.800 -0.037 0.000 2.165 141 Q HA 0.039 4.378 4.340 -0.001 0.000 0.197 141 Q C 0.694 176.642 176.000 -0.087 0.000 0.952 141 Q CA 0.923 56.706 55.803 -0.034 0.000 0.848 141 Q CB -0.029 28.729 28.738 0.033 0.000 0.931 141 Q HN 0.384 nan 8.270 nan 0.000 0.470 142 T N -1.435 113.036 114.554 -0.139 0.000 3.427 142 T HA 0.297 4.646 4.350 -0.001 0.000 0.306 142 T C -2.275 172.228 174.700 -0.330 0.000 1.733 142 T CA -1.649 60.350 62.100 -0.169 0.000 1.599 142 T CB 1.167 69.996 68.868 -0.066 0.000 0.964 142 T HN -0.106 nan 8.240 nan 0.000 0.701 143 P HA -0.082 nan 4.420 nan 0.000 0.216 143 P C 1.292 178.362 177.300 -0.383 0.000 1.153 143 P CA 1.091 63.832 63.100 -0.599 0.000 0.848 143 P CB 0.201 31.553 31.700 -0.580 0.000 0.787 144 N N -0.241 118.317 118.700 -0.236 0.000 2.188 144 N HA -0.140 4.599 4.740 -0.001 0.000 0.184 144 N C 1.952 177.379 175.510 -0.138 0.000 1.018 144 N CA 1.026 53.979 53.050 -0.161 0.000 0.858 144 N CB -0.691 37.728 38.487 -0.114 0.000 0.989 144 N HN 0.149 nan 8.380 nan 0.000 0.426 145 R N 1.149 121.576 120.500 -0.121 0.000 2.061 145 R HA 0.070 4.409 4.340 -0.001 0.000 0.230 145 R C 2.039 178.291 176.300 -0.081 0.000 1.140 145 R CA 1.754 57.828 56.100 -0.045 0.000 0.940 145 R CB -0.862 29.458 30.300 0.034 0.000 0.839 145 R HN 0.069 nan 8.270 nan 0.000 0.429 146 A N 1.442 124.073 122.820 -0.315 0.000 1.927 146 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 146 A C 2.014 179.477 177.584 -0.203 0.000 1.185 146 A CA 2.156 53.817 52.037 -0.628 0.000 0.639 146 A CB -0.645 17.607 19.000 -1.247 0.000 0.820 146 A HN 0.506 nan 8.150 nan 0.000 0.451 147 K N -0.701 119.634 120.400 -0.108 0.000 2.103 147 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 147 K C 2.258 178.858 176.600 0.001 0.000 1.048 147 K CA 1.492 57.786 56.287 0.013 0.000 0.930 147 K CB -0.267 32.227 32.500 -0.011 0.000 0.716 147 K HN 0.472 nan 8.250 nan 0.000 0.444 148 R N 0.665 121.132 120.500 -0.056 0.000 2.070 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.233 148 R C 2.451 178.793 176.300 0.070 0.000 1.137 148 R CA 1.427 57.458 56.100 -0.116 0.000 0.945 148 R CB -0.573 29.509 30.300 -0.365 0.000 0.845 148 R HN 0.007 nan 8.270 nan 0.000 0.430 149 V N 1.460 121.483 119.914 0.181 0.000 2.358 149 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 149 V C 2.322 178.561 176.094 0.242 0.000 1.047 149 V CA 1.646 64.091 62.300 0.241 0.000 1.035 149 V CB -0.407 31.677 31.823 0.434 0.000 0.658 149 V HN 0.288 nan 8.190 nan 0.000 0.452 150 I N 0.116 120.888 120.570 0.338 0.000 2.208 150 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 150 I C 2.537 178.797 176.117 0.237 0.000 1.097 150 I CA 1.916 63.444 61.300 0.381 0.000 1.363 150 I CB -0.647 37.516 38.000 0.272 0.000 1.051 150 I HN 0.321 nan 8.210 nan 0.000 0.413 151 T N -0.037 114.593 114.554 0.126 0.000 2.833 151 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 151 T C 1.846 176.559 174.700 0.022 0.000 1.054 151 T CA 1.879 64.019 62.100 0.066 0.000 1.135 151 T CB -0.306 68.577 68.868 0.024 0.000 0.869 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.509 116.063 114.554 -0.001 0.000 2.821 152 T HA -0.004 4.345 4.350 -0.001 0.000 0.267 152 T C 1.506 176.069 174.700 -0.228 0.000 1.046 152 T CA 0.848 62.857 62.100 -0.151 0.000 1.139 152 T CB -0.398 68.372 68.868 -0.163 0.000 0.871 152 T HN 0.273 nan 8.240 nan 0.000 0.454 153 F N 1.343 121.240 119.950 -0.088 0.000 2.186 153 F HA 0.100 4.627 4.527 -0.001 0.000 0.299 153 F C 2.564 178.254 175.800 -0.184 0.000 1.090 153 F CA 0.591 58.516 58.000 -0.125 0.000 1.307 153 F CB -0.368 38.653 39.000 0.035 0.000 1.019 153 F HN -0.029 nan 8.300 nan 0.000 0.489 154 R N -0.121 120.461 120.500 0.136 0.000 2.073 154 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 154 R C 2.169 178.412 176.300 -0.095 0.000 1.134 154 R CA 2.114 58.261 56.100 0.078 0.000 0.952 154 R CB -0.507 29.853 30.300 0.101 0.000 0.850 154 R HN 0.412 nan 8.270 nan 0.000 0.433 155 T N -4.234 110.237 114.554 -0.138 0.000 3.037 155 T HA 0.148 4.497 4.350 -0.001 0.000 0.252 155 T C 1.269 175.797 174.700 -0.287 0.000 1.073 155 T CA 0.624 62.622 62.100 -0.169 0.000 1.091 155 T CB 0.572 69.381 68.868 -0.097 0.000 0.935 155 T HN 0.398 nan 8.240 nan 0.000 0.488 156 G N 1.958 110.524 108.800 -0.391 0.000 2.203 156 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.263 156 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.263 156 G C 0.249 174.914 174.900 -0.393 0.000 1.012 156 G CA 0.916 45.745 45.100 -0.452 0.000 0.749 156 G HN 1.236 nan 8.290 nan 0.000 0.512 157 T N -4.815 109.541 114.554 -0.330 0.000 2.910 157 T HA 0.602 4.951 4.350 -0.001 0.000 0.287 157 T C 0.409 174.951 174.700 -0.263 0.000 1.050 157 T CA -0.555 61.385 62.100 -0.267 0.000 1.011 157 T CB 1.381 70.198 68.868 -0.085 0.000 1.195 157 T HN 0.286 nan 8.240 nan 0.000 0.540 158 W N 0.154 121.457 121.300 0.005 0.000 3.223 158 W HA 0.254 4.914 4.660 -0.000 0.000 0.389 158 W C 0.828 177.414 176.519 0.111 0.000 1.118 158 W CA -0.650 56.736 57.345 0.069 0.000 1.902 158 W CB 0.290 29.768 29.460 0.030 0.000 1.094 158 W HN 0.721 nan 8.180 nan 0.000 0.666 159 D N 0.711 121.251 120.400 0.233 0.000 2.228 159 D HA -0.195 4.445 4.640 -0.001 0.000 0.203 159 D C 2.139 178.506 176.300 0.112 0.000 0.988 159 D CA 1.435 55.525 54.000 0.149 0.000 0.864 159 D CB -0.325 40.517 40.800 0.070 0.000 0.928 159 D HN 0.240 nan 8.370 nan 0.000 0.469 160 A N -0.506 122.374 122.820 0.100 0.000 2.119 160 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 160 A C 1.361 178.826 177.584 -0.200 0.000 1.152 160 A CA 0.592 52.579 52.037 -0.084 0.000 0.708 160 A CB -0.407 18.466 19.000 -0.210 0.000 0.805 160 A HN 0.228 nan 8.150 nan 0.000 0.460 161 Y N 0.093 120.460 120.300 0.111 0.000 2.449 161 Y HA 0.207 4.756 4.550 -0.001 0.000 0.254 161 Y C 0.779 176.709 175.900 0.050 0.000 1.140 161 Y CA 0.160 58.314 58.100 0.090 0.000 1.272 161 Y CB 0.314 38.853 38.460 0.131 0.000 1.114 161 Y HN 0.212 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.504 120.400 0.174 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.558 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543