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 2hum_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VCAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.728 176.300 -0.953 0.000 1.140 1 M CA 0.000 54.826 55.300 -0.790 0.000 0.988 1 M CB 0.000 31.906 32.600 -1.156 0.000 1.302 2 N N 2.876 121.134 118.700 -0.737 0.000 3.204 2 N HA 0.581 6.796 4.740 2.459 0.000 0.285 2 N C 0.050 175.349 175.510 -0.351 0.000 1.536 2 N CA -0.853 51.957 53.050 -0.399 0.000 0.832 2 N CB 0.342 38.803 38.487 -0.044 0.000 1.645 2 N HN 0.487 nan 8.380 nan 0.000 0.586 3 I N -0.305 120.167 120.570 -0.164 0.000 2.208 3 I HA -0.059 5.586 4.170 2.459 0.000 0.245 3 I C 1.151 177.086 176.117 -0.303 0.000 1.097 3 I CA 1.357 62.500 61.300 -0.262 0.000 1.363 3 I CB -0.670 37.132 38.000 -0.330 0.000 1.051 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 0.962 120.872 119.950 -0.067 0.000 2.095 4 F HA -0.187 5.820 4.527 2.466 0.000 0.298 4 F C 2.542 178.405 175.800 0.105 0.000 1.104 4 F CA 1.836 59.895 58.000 0.098 0.000 1.232 4 F CB -1.055 37.992 39.000 0.079 0.000 0.987 4 F HN 0.120 nan 8.300 nan 0.000 0.475 5 E N -0.098 120.166 120.200 0.106 0.000 2.150 5 E HA -0.229 5.596 4.350 2.459 0.000 0.193 5 E C 2.207 178.730 176.600 -0.129 0.000 0.985 5 E CA 1.203 57.578 56.400 -0.041 0.000 0.814 5 E CB -0.301 29.315 29.700 -0.140 0.000 0.752 5 E HN 0.461 nan 8.360 nan 0.000 0.466 6 M N 0.563 120.010 119.600 -0.254 0.000 2.132 6 M HA -0.130 5.826 4.480 2.459 0.000 0.263 6 M C 1.920 178.106 176.300 -0.189 0.000 1.065 6 M CA 1.372 56.431 55.300 -0.403 0.000 1.122 6 M CB 0.119 32.373 32.600 -0.576 0.000 1.365 6 M HN 0.098 nan 8.290 nan 0.000 0.411 7 L N -0.241 120.915 121.223 -0.112 0.000 2.179 7 L HA -0.115 5.701 4.340 2.459 0.000 0.208 7 L C 2.619 179.401 176.870 -0.146 0.000 1.096 7 L CA 0.527 55.302 54.840 -0.109 0.000 0.779 7 L CB -0.594 41.352 42.059 -0.189 0.000 0.922 7 L HN 0.281 nan 8.230 nan 0.000 0.443 8 R N 1.212 121.611 120.500 -0.168 0.000 2.112 8 R HA -0.211 5.604 4.340 2.459 0.000 0.242 8 R C 2.011 178.249 176.300 -0.103 0.000 1.137 8 R CA 2.026 57.988 56.100 -0.230 0.000 0.944 8 R CB -0.894 29.302 30.300 -0.174 0.000 0.857 8 R HN 0.266 nan 8.270 nan 0.000 0.435 9 I N 0.425 120.979 120.570 -0.026 0.000 2.163 9 I HA -0.280 5.365 4.170 2.459 0.000 0.243 9 I C 1.739 177.889 176.117 0.055 0.000 1.085 9 I CA 1.799 63.125 61.300 0.042 0.000 1.347 9 I CB -0.368 37.731 38.000 0.165 0.000 1.044 9 I HN 0.229 nan 8.210 nan 0.000 0.408 10 D N 0.224 120.676 120.400 0.086 0.000 2.149 10 D HA -0.127 5.989 4.640 2.459 0.000 0.201 10 D C 2.113 178.456 176.300 0.070 0.000 0.972 10 D CA 1.113 55.181 54.000 0.113 0.000 0.835 10 D CB -0.019 40.877 40.800 0.160 0.000 0.966 10 D HN 0.351 nan 8.370 nan 0.000 0.476 11 E N -0.118 120.097 120.200 0.025 0.000 2.389 11 E HA 0.233 6.058 4.350 2.459 0.000 0.199 11 E C 1.261 177.869 176.600 0.014 0.000 0.978 11 E CA 0.421 56.855 56.400 0.057 0.000 0.912 11 E CB 0.853 30.592 29.700 0.066 0.000 0.907 11 E HN 0.178 nan 8.360 nan 0.000 0.494 12 G N 1.813 110.583 108.800 -0.049 0.000 2.860 12 G HA2 -0.224 5.211 3.960 2.459 0.000 0.553 12 G HA3 -0.224 5.211 3.960 2.459 0.000 0.553 12 G C -0.938 173.898 174.900 -0.106 0.000 1.439 12 G CA -0.146 44.905 45.100 -0.081 0.000 0.879 12 G HN 0.157 nan 8.290 nan 0.000 0.545 13 L N 0.364 121.520 121.223 -0.113 0.000 2.372 13 L HA 0.811 6.626 4.340 2.459 0.000 0.274 13 L C 0.118 176.931 176.870 -0.094 0.000 0.988 13 L CA -0.808 53.974 54.840 -0.098 0.000 0.833 13 L CB 1.447 43.443 42.059 -0.104 0.000 1.236 13 L HN 0.710 nan 8.230 nan 0.000 0.410 14 R N 5.762 126.223 120.500 -0.066 0.000 2.480 14 R HA 0.465 6.281 4.340 2.459 0.000 0.306 14 R C 0.019 176.340 176.300 0.034 0.000 0.958 14 R CA -0.636 55.417 56.100 -0.078 0.000 0.861 14 R CB 1.745 31.865 30.300 -0.300 0.000 1.171 14 R HN 0.728 nan 8.270 nan 0.000 0.445 15 L N 2.219 123.454 121.223 0.020 0.000 2.592 15 L HA 0.128 5.943 4.340 2.459 0.000 0.227 15 L C 0.245 177.152 176.870 0.061 0.000 1.127 15 L CA 0.418 55.281 54.840 0.038 0.000 0.884 15 L CB -0.188 41.880 42.059 0.014 0.000 1.065 15 L HN 0.313 nan 8.230 nan 0.000 0.457 16 K N 0.758 121.210 120.400 0.086 0.000 2.371 16 K HA 0.454 6.250 4.320 2.459 0.000 0.251 16 K C -0.517 176.198 176.600 0.191 0.000 0.934 16 K CA -0.921 55.428 56.287 0.103 0.000 0.798 16 K CB 2.330 34.875 32.500 0.074 0.000 1.204 16 K HN -0.127 nan 8.250 nan 0.000 0.427 17 I N 3.516 124.183 120.570 0.163 0.000 2.906 17 I HA -0.180 5.466 4.170 2.459 0.000 0.301 17 I C 0.127 176.438 176.117 0.323 0.000 1.221 17 I CA 0.462 61.885 61.300 0.204 0.000 1.435 17 I CB -0.416 37.631 38.000 0.079 0.000 1.345 17 I HN 0.611 nan 8.210 nan 0.000 0.558 18 Y N 5.112 125.519 120.300 0.177 0.000 2.833 18 Y HA 0.734 6.758 4.550 2.456 0.000 0.319 18 Y C -0.861 175.152 175.900 0.189 0.000 1.254 18 Y CA -1.831 56.370 58.100 0.168 0.000 1.138 18 Y CB 0.728 39.246 38.460 0.097 0.000 1.352 18 Y HN 0.230 nan 8.280 nan 0.000 0.546 19 K N 1.926 122.367 120.400 0.068 0.000 2.274 19 K HA 0.238 6.034 4.320 2.459 0.000 0.262 19 K C -0.930 175.605 176.600 -0.108 0.000 0.961 19 K CA -0.801 55.398 56.287 -0.147 0.000 0.833 19 K CB 1.047 33.468 32.500 -0.131 0.000 1.102 19 K HN 0.791 nan 8.250 nan 0.000 0.436 20 D N 1.027 121.299 120.400 -0.213 0.000 2.453 20 D HA 0.002 6.118 4.640 2.459 0.000 0.282 20 D C 1.010 177.271 176.300 -0.065 0.000 1.222 20 D CA -0.156 53.801 54.000 -0.071 0.000 1.079 20 D CB -0.174 40.583 40.800 -0.073 0.000 1.128 20 D HN 0.515 nan 8.370 nan 0.000 0.568 21 T N -1.851 112.680 114.554 -0.039 0.000 2.770 21 T HA -0.129 5.696 4.350 2.459 0.000 0.263 21 T C 1.088 175.680 174.700 -0.181 0.000 1.039 21 T CA 0.803 62.861 62.100 -0.070 0.000 1.142 21 T CB -0.391 68.468 68.868 -0.014 0.000 0.868 21 T HN 0.439 nan 8.240 nan 0.000 0.435 22 E N 1.984 122.009 120.200 -0.292 0.000 2.438 22 E HA 0.257 6.082 4.350 2.459 0.000 0.192 22 E C 1.436 177.516 176.600 -0.868 0.000 1.110 22 E CA 0.359 56.431 56.400 -0.546 0.000 0.893 22 E CB -1.074 28.269 29.700 -0.596 0.000 0.990 22 E HN 0.755 nan 8.360 nan 0.000 0.490 23 G N 1.193 109.682 108.800 -0.519 0.000 2.198 23 G HA2 -0.302 5.134 3.960 2.459 0.000 0.260 23 G HA3 -0.302 5.134 3.960 2.459 0.000 0.260 23 G C -0.501 174.135 174.900 -0.439 0.000 1.025 23 G CA 0.064 44.914 45.100 -0.417 0.000 0.769 23 G HN 0.214 nan 8.290 nan 0.000 0.507 24 Y N -0.707 119.459 120.300 -0.223 0.000 2.308 24 Y HA 0.579 6.603 4.550 2.456 0.000 0.329 24 Y C 0.883 176.616 175.900 -0.278 0.000 1.111 24 Y CA -2.123 55.837 58.100 -0.233 0.000 1.179 24 Y CB 0.444 38.830 38.460 -0.123 0.000 1.201 24 Y HN 0.198 nan 8.280 nan 0.000 0.483 25 Y N 1.473 121.812 120.300 0.065 0.000 2.717 25 Y HA 0.228 6.254 4.550 2.460 0.000 0.330 25 Y C 0.700 176.534 175.900 -0.109 0.000 1.217 25 Y CA 0.353 58.427 58.100 -0.043 0.000 1.506 25 Y CB 0.149 38.607 38.460 -0.003 0.000 1.268 25 Y HN 0.496 nan 8.280 nan 0.000 0.561 26 T N 4.559 119.072 114.554 -0.068 0.000 2.868 26 T HA 0.683 6.509 4.350 2.459 0.000 0.306 26 T C -1.110 173.556 174.700 -0.057 0.000 1.224 26 T CA -0.684 61.302 62.100 -0.190 0.000 1.012 26 T CB 1.975 70.522 68.868 -0.534 0.000 1.221 26 T HN 0.539 nan 8.240 nan 0.000 0.499 27 I N -0.376 120.300 120.570 0.176 0.000 3.279 27 I HA 0.613 6.258 4.170 2.459 0.000 0.315 27 I C 0.789 177.104 176.117 0.329 0.000 1.225 27 I CA 0.234 61.717 61.300 0.305 0.000 0.947 27 I CB 1.687 39.816 38.000 0.215 0.000 1.293 27 I HN 0.897 nan 8.210 nan 0.000 0.468 28 G N 2.955 111.902 108.800 0.245 0.000 2.591 28 G HA2 -0.287 5.149 3.960 2.459 0.000 0.298 28 G HA3 -0.287 5.149 3.960 2.459 0.000 0.298 28 G C -0.162 174.826 174.900 0.146 0.000 1.195 28 G CA 0.431 45.625 45.100 0.157 0.000 0.989 28 G HN 0.723 nan 8.290 nan 0.000 0.551 29 I N 2.313 122.951 120.570 0.113 0.000 2.377 29 I HA 0.489 6.134 4.170 2.459 0.000 0.282 29 I C 1.315 177.612 176.117 0.300 0.000 1.091 29 I CA 0.505 61.818 61.300 0.021 0.000 1.207 29 I CB 0.435 38.153 38.000 -0.469 0.000 1.429 29 I HN 1.777 nan 8.210 nan 0.000 0.491 30 G N 3.552 112.559 108.800 0.345 0.000 2.249 30 G HA2 -0.339 5.097 3.960 2.459 0.000 0.273 30 G HA3 -0.339 5.097 3.960 2.459 0.000 0.273 30 G C 0.081 175.185 174.900 0.340 0.000 1.036 30 G CA 0.175 45.513 45.100 0.397 0.000 0.824 30 G HN 0.828 nan 8.290 nan 0.000 0.504 31 H N -0.543 118.661 119.070 0.224 0.000 2.761 31 H HA 0.525 6.557 4.556 2.460 0.000 0.284 31 H C 0.566 175.937 175.328 0.071 0.000 1.105 31 H CA -0.985 55.148 56.048 0.142 0.000 1.352 31 H CB 0.582 30.439 29.762 0.158 0.000 1.423 31 H HN 0.308 nan 8.280 nan 0.000 0.464 32 L N 6.442 127.426 121.223 -0.400 0.000 2.530 32 L HA 0.045 5.861 4.340 2.459 0.000 0.273 32 L C -0.024 176.626 176.870 -0.367 0.000 1.141 32 L CA 0.455 55.118 54.840 -0.296 0.000 0.905 32 L CB -0.025 41.897 42.059 -0.228 0.000 1.202 32 L HN 0.875 nan 8.230 nan 0.000 0.473 33 L N 3.166 124.331 121.223 -0.097 0.000 2.084 33 L HA 0.144 5.960 4.340 2.459 0.000 0.202 33 L C 1.010 177.875 176.870 -0.007 0.000 1.074 33 L CA 1.163 56.014 54.840 0.019 0.000 0.757 33 L CB -0.188 41.932 42.059 0.101 0.000 0.918 33 L HN 0.812 nan 8.230 nan 0.000 0.444 34 T N -2.331 112.225 114.554 0.004 0.000 2.733 34 T HA 0.208 6.034 4.350 2.459 0.000 0.312 34 T C -0.649 174.012 174.700 -0.066 0.000 1.590 34 T CA -0.682 61.401 62.100 -0.028 0.000 1.005 34 T CB 1.508 70.384 68.868 0.013 0.000 1.528 34 T HN 0.004 nan 8.240 nan 0.000 0.496 35 K N 0.918 121.219 120.400 -0.166 0.000 2.373 35 K HA 0.318 6.113 4.320 2.459 0.000 0.202 35 K C 0.247 176.818 176.600 -0.047 0.000 1.025 35 K CA -0.237 55.873 56.287 -0.296 0.000 1.115 35 K CB 0.564 32.720 32.500 -0.574 0.000 0.858 35 K HN 0.378 nan 8.250 nan 0.000 0.525 36 S N 2.671 118.390 115.700 0.031 0.000 2.525 36 S HA 0.042 5.987 4.470 2.459 0.000 0.285 36 S C -1.736 172.975 174.600 0.186 0.000 1.283 36 S CA -0.930 57.324 58.200 0.090 0.000 1.072 36 S CB 0.798 64.045 63.200 0.079 0.000 0.867 36 S HN 0.062 nan 8.310 nan 0.000 0.492 37 P HA -0.036 nan 4.420 nan 0.000 0.223 37 P C 0.364 177.828 177.300 0.273 0.000 1.144 37 P CA 0.629 63.833 63.100 0.173 0.000 0.783 37 P CB 0.226 31.987 31.700 0.103 0.000 0.771 38 S N -1.041 114.781 115.700 0.205 0.000 2.585 38 S HA 0.157 6.103 4.470 2.459 0.000 0.273 38 S C 0.919 175.561 174.600 0.070 0.000 1.339 38 S CA -0.596 57.683 58.200 0.133 0.000 1.028 38 S CB 0.219 63.454 63.200 0.059 0.000 0.906 38 S HN -0.119 nan 8.310 nan 0.000 0.528 39 L N 4.043 125.223 121.223 -0.072 0.000 2.362 39 L HA 0.318 6.134 4.340 2.459 0.000 0.204 39 L C 1.672 178.401 176.870 -0.235 0.000 1.060 39 L CA 1.282 55.907 54.840 -0.358 0.000 0.827 39 L CB -0.807 41.083 42.059 -0.282 0.000 1.027 39 L HN 0.585 nan 8.230 nan 0.000 0.474 40 N N 0.759 119.392 118.700 -0.111 0.000 2.205 40 N HA -0.147 6.068 4.740 2.459 0.000 0.186 40 N C 1.774 177.246 175.510 -0.063 0.000 1.015 40 N CA 1.365 54.371 53.050 -0.074 0.000 0.862 40 N CB -0.388 38.077 38.487 -0.038 0.000 0.986 40 N HN 0.516 nan 8.380 nan 0.000 0.429 41 A N 1.335 124.122 122.820 -0.054 0.000 1.835 41 A HA 0.001 5.796 4.320 2.459 0.000 0.215 41 A C 2.414 179.971 177.584 -0.045 0.000 1.199 41 A CA 2.183 54.202 52.037 -0.031 0.000 0.615 41 A CB -1.192 17.808 19.000 -0.000 0.000 0.838 41 A HN 0.290 nan 8.150 nan 0.000 0.444 42 A N -0.356 122.413 122.820 -0.085 0.000 1.986 42 A HA -0.236 5.560 4.320 2.459 0.000 0.220 42 A C 2.096 179.623 177.584 -0.095 0.000 1.171 42 A CA 2.058 54.034 52.037 -0.102 0.000 0.640 42 A CB -0.511 18.344 19.000 -0.242 0.000 0.811 42 A HN 0.590 nan 8.150 nan 0.000 0.451 43 K N 0.056 120.383 120.400 -0.121 0.000 2.097 43 K HA -0.100 5.695 4.320 2.459 0.000 0.205 43 K C 2.374 178.952 176.600 -0.037 0.000 1.050 43 K CA 1.522 57.763 56.287 -0.076 0.000 0.938 43 K CB -0.200 32.251 32.500 -0.082 0.000 0.718 43 K HN 0.698 nan 8.250 nan 0.000 0.442 44 S N 1.174 116.854 115.700 -0.033 0.000 2.406 44 S HA -0.060 5.885 4.470 2.459 0.000 0.228 44 S C 1.771 176.369 174.600 -0.003 0.000 1.020 44 S CA 0.547 58.737 58.200 -0.016 0.000 0.965 44 S CB -0.061 63.131 63.200 -0.014 0.000 0.798 44 S HN 0.179 nan 8.310 nan 0.000 0.488 45 E N 1.295 121.496 120.200 0.002 0.000 2.077 45 E HA -0.090 5.735 4.350 2.459 0.000 0.193 45 E C 2.044 178.667 176.600 0.038 0.000 0.989 45 E CA 0.989 57.404 56.400 0.024 0.000 0.800 45 E CB -0.502 29.218 29.700 0.034 0.000 0.746 45 E HN 0.455 nan 8.360 nan 0.000 0.452 46 L N 2.001 123.243 121.223 0.031 0.000 2.017 46 L HA -0.176 5.639 4.340 2.459 0.000 0.208 46 L C 1.655 178.534 176.870 0.015 0.000 1.073 46 L CA 1.908 56.768 54.840 0.033 0.000 0.745 46 L CB -0.544 41.530 42.059 0.025 0.000 0.894 46 L HN -0.078 nan 8.230 nan 0.000 0.432 47 D N -0.275 120.128 120.400 0.006 0.000 2.104 47 D HA -0.251 5.864 4.640 2.459 0.000 0.194 47 D C 2.162 178.464 176.300 0.003 0.000 0.994 47 D CA 1.530 55.531 54.000 0.002 0.000 0.830 47 D CB -0.090 40.708 40.800 -0.003 0.000 0.959 47 D HN 0.355 nan 8.370 nan 0.000 0.452 48 K N 0.405 120.809 120.400 0.007 0.000 2.032 48 K HA -0.128 5.668 4.320 2.459 0.000 0.209 48 K C 2.017 178.623 176.600 0.010 0.000 1.048 48 K CA 1.476 57.769 56.287 0.009 0.000 0.927 48 K CB -0.098 32.410 32.500 0.013 0.000 0.712 48 K HN 0.051 nan 8.250 nan 0.000 0.441 49 A N 0.790 123.618 122.820 0.014 0.000 1.930 49 A HA -0.105 5.691 4.320 2.459 0.000 0.217 49 A C 1.913 179.488 177.584 -0.015 0.000 1.175 49 A CA 1.258 53.296 52.037 0.002 0.000 0.627 49 A CB -0.330 18.669 19.000 -0.003 0.000 0.815 49 A HN 0.289 nan 8.150 nan 0.000 0.443 50 I N -1.862 118.701 120.570 -0.012 0.000 2.867 50 I HA 0.134 5.779 4.170 2.459 0.000 0.265 50 I C 1.897 178.011 176.117 -0.006 0.000 1.162 50 I CA 1.374 62.667 61.300 -0.012 0.000 1.471 50 I CB -1.473 36.522 38.000 -0.008 0.000 1.123 50 I HN 0.520 nan 8.210 nan 0.000 0.440 51 G N 2.319 111.117 108.800 -0.003 0.000 2.157 51 G HA2 -0.244 5.192 3.960 2.459 0.000 0.239 51 G HA3 -0.244 5.192 3.960 2.459 0.000 0.239 51 G C 0.392 175.291 174.900 -0.001 0.000 0.982 51 G CA 0.336 45.435 45.100 -0.002 0.000 0.650 51 G HN 0.583 nan 8.290 nan 0.000 0.527 52 R N -1.440 119.059 120.500 -0.001 0.000 2.817 52 R HA 0.615 6.431 4.340 2.459 0.000 0.268 52 R C -0.878 175.421 176.300 -0.002 0.000 1.027 52 R CA -0.961 55.138 56.100 -0.001 0.000 0.928 52 R CB 0.444 30.744 30.300 -0.001 0.000 1.228 52 R HN 0.033 nan 8.270 nan 0.000 0.469 53 N N 0.361 119.060 118.700 -0.002 0.000 2.401 53 N HA 0.053 6.268 4.740 2.459 0.000 0.255 53 N C 0.359 175.868 175.510 -0.002 0.000 1.110 53 N CA 0.084 53.132 53.050 -0.003 0.000 0.949 53 N CB 1.566 40.051 38.487 -0.004 0.000 1.110 53 N HN 0.744 nan 8.380 nan 0.000 0.490 54 T N -0.423 114.129 114.554 -0.002 0.000 3.033 54 T HA 0.024 5.849 4.350 2.459 0.000 0.248 54 T C 0.970 175.670 174.700 -0.001 0.000 1.040 54 T CA -0.001 62.099 62.100 0.000 0.000 1.133 54 T CB -0.049 68.821 68.868 0.004 0.000 0.895 54 T HN 0.469 nan 8.240 nan 0.000 0.465 55 N N 1.429 120.125 118.700 -0.006 0.000 2.727 55 N HA -0.163 6.053 4.740 2.459 0.000 0.249 55 N C 0.919 176.424 175.510 -0.008 0.000 1.048 55 N CA 1.432 54.476 53.050 -0.010 0.000 0.714 55 N CB -1.648 36.834 38.487 -0.007 0.000 0.959 55 N HN 1.242 nan 8.380 nan 0.000 0.544 56 G N -2.593 106.202 108.800 -0.007 0.000 2.159 56 G HA2 -0.176 5.259 3.960 2.459 0.000 0.256 56 G HA3 -0.176 5.259 3.960 2.459 0.000 0.256 56 G C 0.134 175.049 174.900 0.025 0.000 0.977 56 G CA 0.954 46.055 45.100 0.002 0.000 0.652 56 G HN 1.591 nan 8.290 nan 0.000 0.531 57 V N 0.128 120.054 119.914 0.020 0.000 2.656 57 V HA 0.899 6.495 4.120 2.459 0.000 0.307 57 V C 0.129 176.236 176.094 0.021 0.000 1.051 57 V CA -0.592 61.724 62.300 0.026 0.000 0.893 57 V CB 1.815 33.650 31.823 0.021 0.000 0.999 57 V HN 1.062 nan 8.190 nan 0.000 0.426 58 I N 2.722 123.308 120.570 0.026 0.000 3.294 58 I HA 0.894 6.540 4.170 2.459 0.000 0.311 58 I C 0.245 176.370 176.117 0.014 0.000 1.111 58 I CA -0.459 60.852 61.300 0.019 0.000 0.976 58 I CB 2.244 40.258 38.000 0.022 0.000 1.260 58 I HN 0.783 nan 8.210 nan 0.000 0.474 59 T N -1.580 112.979 114.554 0.009 0.000 2.884 59 T HA 0.330 6.156 4.350 2.459 0.000 0.277 59 T C 0.746 175.449 174.700 0.005 0.000 0.976 59 T CA -0.602 61.501 62.100 0.005 0.000 0.956 59 T CB 1.718 70.587 68.868 0.002 0.000 1.113 59 T HN 0.808 nan 8.240 nan 0.000 0.554 60 K N -0.128 120.272 120.400 -0.001 0.000 2.057 60 K HA -0.145 5.650 4.320 2.459 0.000 0.207 60 K C 1.499 178.103 176.600 0.007 0.000 1.049 60 K CA 1.622 57.908 56.287 -0.003 0.000 0.931 60 K CB -0.317 32.177 32.500 -0.010 0.000 0.714 60 K HN 0.562 nan 8.250 nan 0.000 0.440 61 D N 0.758 121.162 120.400 0.005 0.000 2.144 61 D HA -0.129 5.986 4.640 2.459 0.000 0.199 61 D C 1.671 177.981 176.300 0.017 0.000 0.984 61 D CA 1.105 55.111 54.000 0.009 0.000 0.834 61 D CB 0.052 40.852 40.800 0.001 0.000 0.955 61 D HN 0.362 nan 8.370 nan 0.000 0.465 62 E N 0.542 120.749 120.200 0.013 0.000 2.072 62 E HA -0.061 5.764 4.350 2.459 0.000 0.191 62 E C 2.104 178.716 176.600 0.019 0.000 0.985 62 E CA 0.848 57.254 56.400 0.010 0.000 0.801 62 E CB -0.008 29.695 29.700 0.004 0.000 0.750 62 E HN 0.163 nan 8.360 nan 0.000 0.452 63 A N 1.659 124.497 122.820 0.030 0.000 1.933 63 A HA -0.213 5.582 4.320 2.459 0.000 0.218 63 A C 1.938 179.588 177.584 0.109 0.000 1.175 63 A CA 1.254 53.321 52.037 0.049 0.000 0.628 63 A CB -0.271 18.748 19.000 0.032 0.000 0.814 63 A HN 0.126 nan 8.150 nan 0.000 0.444 64 E N -0.177 120.088 120.200 0.108 0.000 2.107 64 E HA -0.173 5.653 4.350 2.459 0.000 0.191 64 E C 1.989 178.693 176.600 0.173 0.000 0.982 64 E CA 1.147 57.660 56.400 0.190 0.000 0.809 64 E CB -0.260 29.511 29.700 0.119 0.000 0.756 64 E HN 0.766 nan 8.360 nan 0.000 0.459 65 K N 1.681 122.134 120.400 0.089 0.000 2.020 65 K HA -0.172 5.623 4.320 2.459 0.000 0.212 65 K C 2.285 178.929 176.600 0.073 0.000 1.050 65 K CA 1.215 57.538 56.287 0.059 0.000 0.929 65 K CB -0.210 32.303 32.500 0.022 0.000 0.714 65 K HN 0.036 nan 8.250 nan 0.000 0.443 66 L N 0.060 121.313 121.223 0.050 0.000 2.042 66 L HA -0.177 5.639 4.340 2.459 0.000 0.210 66 L C 2.592 179.596 176.870 0.224 0.000 1.076 66 L CA 1.194 56.040 54.840 0.010 0.000 0.749 66 L CB -0.618 41.310 42.059 -0.219 0.000 0.893 66 L HN 0.228 nan 8.230 nan 0.000 0.432 67 F N 1.639 121.671 119.950 0.136 0.000 2.102 67 F HA -0.210 5.790 4.527 2.454 0.000 0.298 67 F C 2.456 178.413 175.800 0.261 0.000 1.105 67 F CA 1.503 59.649 58.000 0.244 0.000 1.239 67 F CB -0.533 38.584 39.000 0.195 0.000 0.991 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.528 119.330 118.700 0.169 0.000 2.069 68 N HA -0.222 5.994 4.740 2.459 0.000 0.191 68 N C 1.911 177.464 175.510 0.073 0.000 1.031 68 N CA 1.584 54.675 53.050 0.069 0.000 0.852 68 N CB -0.788 37.729 38.487 0.050 0.000 1.018 68 N HN 0.474 nan 8.380 nan 0.000 0.423 69 Q N 0.519 120.373 119.800 0.089 0.000 2.029 69 Q HA -0.172 5.643 4.340 2.459 0.000 0.209 69 Q C 1.239 177.292 176.000 0.088 0.000 0.999 69 Q CA 1.824 57.674 55.803 0.078 0.000 0.857 69 Q CB -0.054 28.730 28.738 0.077 0.000 0.926 69 Q HN 0.367 nan 8.270 nan 0.000 0.415 70 D N -0.677 119.815 120.400 0.152 0.000 2.144 70 D HA -0.127 5.989 4.640 2.459 0.000 0.199 70 D C 1.926 178.309 176.300 0.139 0.000 0.984 70 D CA 0.984 55.057 54.000 0.122 0.000 0.834 70 D CB -0.217 40.694 40.800 0.186 0.000 0.955 70 D HN 0.108 nan 8.370 nan 0.000 0.465 71 V N 0.412 120.421 119.914 0.159 0.000 2.307 71 V HA -0.230 5.365 4.120 2.459 0.000 0.245 71 V C 2.701 178.789 176.094 -0.009 0.000 1.045 71 V CA 1.222 63.544 62.300 0.038 0.000 1.024 71 V CB -0.541 31.087 31.823 -0.324 0.000 0.651 71 V HN 0.277 nan 8.190 nan 0.000 0.449 72 C N 0.155 119.457 119.300 0.003 0.000 2.450 72 C HA 0.039 5.975 4.460 2.459 0.000 0.279 72 C C 3.087 178.069 174.990 -0.013 0.000 1.335 72 C CA 0.539 59.557 59.018 0.000 0.000 1.749 72 C CB -1.194 26.562 27.740 0.025 0.000 1.963 72 C HN 0.628 nan 8.230 nan 0.000 0.501 73 A N 0.545 123.363 122.820 -0.004 0.000 1.902 73 A HA 0.004 5.800 4.320 2.459 0.000 0.217 73 A C 2.359 179.917 177.584 -0.043 0.000 1.181 73 A CA 2.111 54.135 52.037 -0.023 0.000 0.623 73 A CB -0.863 18.124 19.000 -0.021 0.000 0.818 73 A HN 0.569 nan 8.150 nan 0.000 0.443 74 A N -0.503 122.297 122.820 -0.032 0.000 1.877 74 A HA -0.023 5.773 4.320 2.459 0.000 0.216 74 A C 2.243 179.782 177.584 -0.075 0.000 1.186 74 A CA 1.886 53.903 52.037 -0.033 0.000 0.620 74 A CB -1.034 17.999 19.000 0.055 0.000 0.822 74 A HN 0.425 nan 8.150 nan 0.000 0.443 75 V N -0.120 119.740 119.914 -0.090 0.000 2.287 75 V HA -0.265 5.330 4.120 2.459 0.000 0.248 75 V C 2.664 178.647 176.094 -0.184 0.000 1.053 75 V CA 2.449 64.644 62.300 -0.175 0.000 1.027 75 V CB -0.840 30.911 31.823 -0.119 0.000 0.646 75 V HN 0.608 nan 8.190 nan 0.000 0.447 76 R N 0.831 121.268 120.500 -0.106 0.000 2.081 76 R HA -0.096 5.720 4.340 2.459 0.000 0.235 76 R C 2.298 178.542 176.300 -0.092 0.000 1.131 76 R CA 1.769 57.819 56.100 -0.085 0.000 0.960 76 R CB -1.181 29.090 30.300 -0.048 0.000 0.856 76 R HN 0.502 nan 8.270 nan 0.000 0.436 77 G N 0.318 109.066 108.800 -0.086 0.000 2.418 77 G HA2 -0.236 5.199 3.960 2.459 0.000 0.217 77 G HA3 -0.236 5.199 3.960 2.459 0.000 0.217 77 G C 1.478 176.321 174.900 -0.096 0.000 1.158 77 G CA 1.059 46.113 45.100 -0.077 0.000 0.771 77 G HN 0.331 nan 8.290 nan 0.000 0.545 78 I N 0.374 120.857 120.570 -0.146 0.000 2.151 78 I HA -0.220 5.426 4.170 2.459 0.000 0.243 78 I C 2.687 178.703 176.117 -0.168 0.000 1.080 78 I CA 1.015 62.204 61.300 -0.185 0.000 1.339 78 I CB -0.190 37.597 38.000 -0.355 0.000 1.039 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N -0.262 120.842 121.223 -0.198 0.000 2.217 79 L HA -0.117 5.698 4.340 2.459 0.000 0.211 79 L C 2.342 179.176 176.870 -0.061 0.000 1.107 79 L CA 1.038 55.801 54.840 -0.129 0.000 0.783 79 L CB -0.339 41.649 42.059 -0.118 0.000 0.919 79 L HN 0.134 nan 8.230 nan 0.000 0.442 80 R N -0.499 119.965 120.500 -0.060 0.000 2.310 80 R HA 0.043 5.859 4.340 2.459 0.000 0.202 80 R C 0.570 176.853 176.300 -0.028 0.000 0.933 80 R CA -0.110 55.969 56.100 -0.036 0.000 1.054 80 R CB -0.036 30.244 30.300 -0.034 0.000 0.985 80 R HN 0.191 nan 8.270 nan 0.000 0.489 81 N N 0.291 118.972 118.700 -0.032 0.000 2.419 81 N HA 0.105 6.320 4.740 2.459 0.000 0.277 81 N C 0.371 175.878 175.510 -0.005 0.000 1.006 81 N CA 0.036 53.075 53.050 -0.018 0.000 0.923 81 N CB 1.743 40.218 38.487 -0.020 0.000 1.140 81 N HN 0.022 nan 8.380 nan 0.000 0.488 82 A N 4.209 127.029 122.820 -0.000 0.000 2.070 82 A HA -0.109 5.687 4.320 2.459 0.000 0.220 82 A C 1.738 179.329 177.584 0.012 0.000 1.159 82 A CA 1.375 53.416 52.037 0.006 0.000 0.656 82 A CB 0.007 19.009 19.000 0.004 0.000 0.800 82 A HN 0.788 nan 8.150 nan 0.000 0.453 83 K N -0.910 119.498 120.400 0.013 0.000 2.308 83 K HA 0.324 6.119 4.320 2.459 0.000 0.197 83 K C 1.459 178.078 176.600 0.032 0.000 1.049 83 K CA 0.282 56.582 56.287 0.021 0.000 0.991 83 K CB 0.054 32.567 32.500 0.022 0.000 0.836 83 K HN 0.392 nan 8.250 nan 0.000 0.500 84 L N 0.889 122.129 121.223 0.029 0.000 2.249 84 L HA 0.039 5.855 4.340 2.459 0.000 0.207 84 L C 2.413 179.327 176.870 0.072 0.000 1.090 84 L CA 0.668 55.534 54.840 0.043 0.000 0.802 84 L CB -0.197 41.870 42.059 0.014 0.000 0.947 84 L HN 0.104 nan 8.230 nan 0.000 0.453 85 K N 1.172 121.601 120.400 0.049 0.000 1.991 85 K HA -0.157 5.639 4.320 2.459 0.000 0.212 85 K C -0.541 176.134 176.600 0.125 0.000 1.049 85 K CA 1.737 58.070 56.287 0.076 0.000 0.932 85 K CB -0.862 31.661 32.500 0.039 0.000 0.717 85 K HN 0.125 nan 8.250 nan 0.000 0.441 86 P HA -0.105 nan 4.420 nan 0.000 0.218 86 P C 1.591 178.941 177.300 0.084 0.000 1.149 86 P CA 1.015 64.160 63.100 0.075 0.000 0.817 86 P CB -0.060 31.666 31.700 0.044 0.000 0.785 87 V N -0.164 119.803 119.914 0.088 0.000 2.233 87 V HA -0.288 5.307 4.120 2.459 0.000 0.247 87 V C 2.613 178.792 176.094 0.142 0.000 1.050 87 V CA 2.091 64.447 62.300 0.093 0.000 1.010 87 V CB -1.810 30.058 31.823 0.075 0.000 0.637 87 V HN -0.016 nan 8.190 nan 0.000 0.444 88 Y N 1.361 121.691 120.300 0.050 0.000 2.102 88 Y HA -0.332 5.690 4.550 2.453 0.000 0.280 88 Y C 2.451 178.381 175.900 0.050 0.000 1.178 88 Y CA 2.287 60.421 58.100 0.055 0.000 1.146 88 Y CB -0.303 38.181 38.460 0.039 0.000 0.968 88 Y HN 0.310 nan 8.280 nan 0.000 0.504 89 D N -0.883 119.597 120.400 0.134 0.000 2.178 89 D HA -0.158 5.958 4.640 2.459 0.000 0.201 89 D C 2.389 178.680 176.300 -0.015 0.000 0.980 89 D CA 1.546 55.569 54.000 0.038 0.000 0.842 89 D CB -0.406 40.452 40.800 0.096 0.000 0.948 89 D HN 0.486 nan 8.370 nan 0.000 0.472 90 S N -0.566 115.145 115.700 0.018 0.000 2.489 90 S HA 0.007 5.953 4.470 2.459 0.000 0.228 90 S C 0.983 175.609 174.600 0.044 0.000 0.995 90 S CA -0.110 58.109 58.200 0.031 0.000 0.934 90 S CB -0.132 63.094 63.200 0.043 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 3.407 124.633 121.223 0.004 0.000 2.350 91 L HA 0.335 6.150 4.340 2.459 0.000 0.275 91 L C 0.573 177.400 176.870 -0.071 0.000 1.099 91 L CA -0.904 53.949 54.840 0.021 0.000 0.808 91 L CB 0.616 42.686 42.059 0.018 0.000 1.149 91 L HN 0.412 nan 8.230 nan 0.000 0.442 92 D N 1.982 122.348 120.400 -0.056 0.000 2.352 92 D HA -0.013 6.103 4.640 2.459 0.000 0.238 92 D C 0.804 177.013 176.300 -0.153 0.000 1.286 92 D CA -0.029 53.910 54.000 -0.102 0.000 0.923 92 D CB 1.140 41.871 40.800 -0.115 0.000 1.146 92 D HN 0.568 nan 8.370 nan 0.000 0.471 93 A N 0.386 123.127 122.820 -0.132 0.000 1.930 93 A HA -0.057 5.739 4.320 2.459 0.000 0.217 93 A C 2.439 179.937 177.584 -0.144 0.000 1.175 93 A CA 1.257 53.228 52.037 -0.110 0.000 0.627 93 A CB -0.792 18.186 19.000 -0.036 0.000 0.815 93 A HN 0.428 nan 8.150 nan 0.000 0.443 94 V N 0.261 120.015 119.914 -0.267 0.000 2.261 94 V HA -0.277 5.319 4.120 2.459 0.000 0.246 94 V C 2.602 178.387 176.094 -0.515 0.000 1.047 94 V CA 2.264 64.214 62.300 -0.582 0.000 1.015 94 V CB -0.861 30.436 31.823 -0.878 0.000 0.642 94 V HN 0.527 nan 8.190 nan 0.000 0.446 95 R N -0.299 119.976 120.500 -0.374 0.000 2.115 95 R HA -0.077 5.739 4.340 2.459 0.000 0.230 95 R C 2.510 178.743 176.300 -0.112 0.000 1.111 95 R CA 1.013 56.965 56.100 -0.246 0.000 0.976 95 R CB -0.360 29.881 30.300 -0.099 0.000 0.870 95 R HN 0.502 nan 8.270 nan 0.000 0.445 96 R N 0.579 121.010 120.500 -0.114 0.000 2.103 96 R HA -0.138 5.677 4.340 2.459 0.000 0.242 96 R C 2.338 178.654 176.300 0.027 0.000 1.142 96 R CA 1.593 57.654 56.100 -0.065 0.000 0.960 96 R CB -0.456 29.688 30.300 -0.259 0.000 0.858 96 R HN 0.213 nan 8.270 nan 0.000 0.439 97 A N 1.305 124.094 122.820 -0.052 0.000 1.902 97 A HA -0.111 5.684 4.320 2.459 0.000 0.217 97 A C 2.413 179.927 177.584 -0.116 0.000 1.181 97 A CA 1.651 53.672 52.037 -0.025 0.000 0.623 97 A CB -0.591 18.482 19.000 0.123 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 A N -0.558 122.074 122.820 -0.313 0.000 1.908 98 A HA -0.084 5.712 4.320 2.459 0.000 0.218 98 A C 2.140 179.488 177.584 -0.394 0.000 1.181 98 A CA 1.840 53.517 52.037 -0.599 0.000 0.627 98 A CB -0.610 17.555 19.000 -1.392 0.000 0.818 98 A HN 0.601 nan 8.150 nan 0.000 0.445 99 L N -0.009 121.180 121.223 -0.057 0.000 2.027 99 L HA -0.097 5.719 4.340 2.459 0.000 0.206 99 L C 2.293 179.228 176.870 0.109 0.000 1.074 99 L CA 1.754 56.736 54.840 0.237 0.000 0.745 99 L CB -0.545 41.730 42.059 0.360 0.000 0.898 99 L HN 0.457 nan 8.230 nan 0.000 0.433 100 I N -0.183 120.448 120.570 0.103 0.000 2.113 100 I HA -0.396 5.249 4.170 2.459 0.000 0.242 100 I C 2.446 178.607 176.117 0.073 0.000 1.064 100 I CA 1.767 63.106 61.300 0.064 0.000 1.320 100 I CB -0.805 37.214 38.000 0.032 0.000 1.028 100 I HN 0.452 nan 8.210 nan 0.000 0.406 101 N N 1.238 119.954 118.700 0.027 0.000 2.037 101 N HA -0.238 5.978 4.740 2.459 0.000 0.196 101 N C 1.943 177.525 175.510 0.120 0.000 1.034 101 N CA 2.079 55.166 53.050 0.062 0.000 0.861 101 N CB -0.199 38.300 38.487 0.020 0.000 1.039 101 N HN 0.307 nan 8.380 nan 0.000 0.427 102 M N -0.080 119.536 119.600 0.027 0.000 2.108 102 M HA -0.156 5.799 4.480 2.459 0.000 0.261 102 M C 2.258 178.532 176.300 -0.045 0.000 1.066 102 M CA 1.247 56.481 55.300 -0.110 0.000 1.107 102 M CB -0.321 32.090 32.600 -0.315 0.000 1.356 102 M HN -0.019 nan 8.290 nan 0.000 0.406 103 V N -0.301 119.619 119.914 0.011 0.000 2.358 103 V HA -0.245 5.351 4.120 2.459 0.000 0.246 103 V C 2.112 178.244 176.094 0.063 0.000 1.047 103 V CA 1.641 63.950 62.300 0.014 0.000 1.035 103 V CB -0.757 31.069 31.823 0.006 0.000 0.658 103 V HN 0.328 nan 8.190 nan 0.000 0.452 104 F N 0.762 120.711 119.950 -0.002 0.000 2.120 104 F HA -0.290 5.707 4.527 2.450 0.000 0.300 104 F C 2.554 178.391 175.800 0.062 0.000 1.095 104 F CA 2.470 60.492 58.000 0.036 0.000 1.249 104 F CB -0.136 38.901 39.000 0.062 0.000 0.995 104 F HN 0.156 nan 8.300 nan 0.000 0.480 105 Q N -0.205 119.769 119.800 0.289 0.000 2.137 105 Q HA -0.115 5.701 4.340 2.459 0.000 0.198 105 Q C 1.689 177.765 176.000 0.127 0.000 0.960 105 Q CA 1.663 57.616 55.803 0.251 0.000 0.847 105 Q CB 0.042 28.954 28.738 0.291 0.000 0.915 105 Q HN 0.620 nan 8.270 nan 0.000 0.448 106 M N -2.972 116.664 119.600 0.060 0.000 2.327 106 M HA 0.429 6.384 4.480 2.459 0.000 0.365 106 M C 0.317 176.630 176.300 0.020 0.000 0.992 106 M CA 0.262 55.593 55.300 0.053 0.000 0.985 106 M CB 1.572 34.208 32.600 0.058 0.000 1.673 106 M HN 0.078 nan 8.290 nan 0.000 0.586 107 G N 2.215 111.009 108.800 -0.010 0.000 2.787 107 G HA2 -0.241 5.195 3.960 2.459 0.000 0.685 107 G HA3 -0.241 5.195 3.960 2.459 0.000 0.685 107 G C -0.005 174.890 174.900 -0.009 0.000 1.437 107 G CA 0.183 45.268 45.100 -0.025 0.000 0.872 107 G HN 0.640 nan 8.290 nan 0.000 0.566 108 E N -0.664 119.525 120.200 -0.018 0.000 2.106 108 E HA -0.122 5.703 4.350 2.459 0.000 0.192 108 E C 2.405 179.011 176.600 0.009 0.000 0.984 108 E CA 1.918 58.311 56.400 -0.012 0.000 0.806 108 E CB -0.192 29.492 29.700 -0.027 0.000 0.750 108 E HN 0.582 nan 8.360 nan 0.000 0.458 109 T N -0.305 114.254 114.554 0.009 0.000 2.737 109 T HA -0.066 5.760 4.350 2.459 0.000 0.265 109 T C 1.651 176.371 174.700 0.033 0.000 1.038 109 T CA 1.309 63.418 62.100 0.014 0.000 1.144 109 T CB -0.422 68.447 68.868 0.002 0.000 0.866 109 T HN 0.404 nan 8.240 nan 0.000 0.434 110 G N 0.571 109.399 108.800 0.047 0.000 2.421 110 G HA2 -0.086 5.350 3.960 2.459 0.000 0.217 110 G HA3 -0.086 5.350 3.960 2.459 0.000 0.217 110 G C 1.652 176.692 174.900 0.234 0.000 1.143 110 G CA 0.569 45.720 45.100 0.085 0.000 0.784 110 G HN 0.431 nan 8.290 nan 0.000 0.541 111 V N 1.452 121.478 119.914 0.187 0.000 2.379 111 V HA -0.056 5.540 4.120 2.459 0.000 0.245 111 V C 3.232 179.468 176.094 0.236 0.000 1.044 111 V CA 1.782 64.200 62.300 0.198 0.000 1.036 111 V CB -0.693 31.120 31.823 -0.017 0.000 0.664 111 V HN 0.416 nan 8.190 nan 0.000 0.453 112 A N 0.627 123.519 122.820 0.120 0.000 2.121 112 A HA 0.005 5.801 4.320 2.459 0.000 0.218 112 A C 2.228 179.861 177.584 0.082 0.000 1.154 112 A CA 1.448 53.537 52.037 0.087 0.000 0.679 112 A CB -0.815 18.209 19.000 0.040 0.000 0.795 112 A HN 0.548 nan 8.150 nan 0.000 0.458 113 G N -1.559 107.282 108.800 0.068 0.000 2.744 113 G HA2 0.121 5.557 3.960 2.459 0.000 0.211 113 G HA3 0.121 5.557 3.960 2.459 0.000 0.211 113 G C 0.280 175.114 174.900 -0.111 0.000 1.143 113 G CA -0.171 44.908 45.100 -0.034 0.000 0.788 113 G HN 0.377 nan 8.290 nan 0.000 0.534 114 F N 2.437 122.371 119.950 -0.026 0.000 2.651 114 F HA 0.179 6.195 4.527 2.482 0.000 0.367 114 F C 1.968 177.753 175.800 -0.025 0.000 1.225 114 F CA -0.108 57.879 58.000 -0.021 0.000 1.310 114 F CB -0.595 38.381 39.000 -0.041 0.000 1.724 114 F HN -0.084 nan 8.300 nan 0.000 0.662 115 T N -0.495 114.094 114.554 0.060 0.000 2.652 115 T HA -0.229 5.596 4.350 2.459 0.000 0.267 115 T C 1.999 176.723 174.700 0.040 0.000 1.039 115 T CA 1.709 63.833 62.100 0.039 0.000 1.153 115 T CB -0.045 68.825 68.868 0.003 0.000 0.863 115 T HN 0.350 nan 8.240 nan 0.000 0.428 116 N N 0.485 119.210 118.700 0.042 0.000 2.290 116 N HA 0.081 6.297 4.740 2.459 0.000 0.179 116 N C 2.229 177.759 175.510 0.032 0.000 1.016 116 N CA 0.718 53.784 53.050 0.026 0.000 0.871 116 N CB -0.335 38.165 38.487 0.022 0.000 0.987 116 N HN 0.245 nan 8.380 nan 0.000 0.431 117 S N 1.375 117.123 115.700 0.079 0.000 2.368 117 S HA 0.054 5.999 4.470 2.459 0.000 0.224 117 S C 2.123 176.704 174.600 -0.032 0.000 1.029 117 S CA 0.512 58.737 58.200 0.042 0.000 0.988 117 S CB -0.252 63.014 63.200 0.110 0.000 0.838 117 S HN 0.224 nan 8.310 nan 0.000 0.462 118 L N 1.239 122.464 121.223 0.003 0.000 2.043 118 L HA -0.212 5.604 4.340 2.459 0.000 0.212 118 L C 2.682 179.530 176.870 -0.037 0.000 1.075 118 L CA 1.748 56.570 54.840 -0.029 0.000 0.752 118 L CB -0.498 41.572 42.059 0.019 0.000 0.891 118 L HN 0.292 nan 8.230 nan 0.000 0.432 119 R N 0.375 120.861 120.500 -0.024 0.000 2.062 119 R HA -0.115 5.701 4.340 2.459 0.000 0.229 119 R C 2.368 178.625 176.300 -0.073 0.000 1.128 119 R CA 1.198 57.275 56.100 -0.038 0.000 0.960 119 R CB -0.244 30.041 30.300 -0.026 0.000 0.855 119 R HN 0.155 nan 8.270 nan 0.000 0.432 120 M N 0.713 120.268 119.600 -0.075 0.000 2.108 120 M HA -0.252 5.704 4.480 2.459 0.000 0.257 120 M C 2.211 178.400 176.300 -0.184 0.000 1.071 120 M CA 1.867 57.097 55.300 -0.116 0.000 1.093 120 M CB -0.413 32.139 32.600 -0.079 0.000 1.345 120 M HN 0.225 nan 8.290 nan 0.000 0.403 121 L N -0.632 120.508 121.223 -0.139 0.000 2.056 121 L HA -0.229 5.587 4.340 2.459 0.000 0.207 121 L C 2.664 179.461 176.870 -0.123 0.000 1.078 121 L CA 1.460 56.240 54.840 -0.099 0.000 0.749 121 L CB -0.636 41.365 42.059 -0.097 0.000 0.901 121 L HN 0.372 nan 8.230 nan 0.000 0.433 122 Q N 0.095 119.842 119.800 -0.087 0.000 2.170 122 Q HA -0.241 5.574 4.340 2.459 0.000 0.203 122 Q C 1.904 177.826 176.000 -0.129 0.000 0.976 122 Q CA 1.498 57.263 55.803 -0.064 0.000 0.858 122 Q CB 0.093 28.810 28.738 -0.035 0.000 0.907 122 Q HN 0.517 nan 8.270 nan 0.000 0.433 123 Q N -0.326 119.358 119.800 -0.193 0.000 2.360 123 Q HA 0.069 5.885 4.340 2.459 0.000 0.202 123 Q C -0.456 175.306 176.000 -0.396 0.000 0.915 123 Q CA 0.170 55.838 55.803 -0.225 0.000 0.943 123 Q CB 0.541 29.173 28.738 -0.177 0.000 1.064 123 Q HN 0.229 nan 8.270 nan 0.000 0.511 124 K N 0.123 120.107 120.400 -0.694 0.000 3.230 124 K HA -0.200 5.595 4.320 2.459 0.000 0.285 124 K C -0.530 175.208 176.600 -1.436 0.000 1.196 124 K CA 0.512 55.903 56.287 -1.494 0.000 0.838 124 K CB -1.330 30.649 32.500 -0.868 0.000 1.262 124 K HN 0.217 nan 8.250 nan 0.000 0.492 125 R N 0.444 120.445 120.500 -0.831 0.000 4.138 125 R HA 0.084 5.899 4.340 2.459 0.000 0.206 125 R C 0.768 176.910 176.300 -0.265 0.000 1.667 125 R CA -0.191 55.638 56.100 -0.452 0.000 1.481 125 R CB -0.321 29.829 30.300 -0.249 0.000 1.388 125 R HN 0.288 nan 8.270 nan 0.000 0.776 126 W N 0.401 121.698 121.300 -0.005 0.000 2.355 126 W HA -0.173 5.952 4.660 2.442 0.000 0.309 126 W C 1.325 177.854 176.519 0.016 0.000 1.206 126 W CA 0.347 57.697 57.345 0.009 0.000 1.284 126 W CB -0.017 29.456 29.460 0.022 0.000 1.145 126 W HN 0.338 nan 8.180 nan 0.000 0.502 127 D N 0.331 120.866 120.400 0.225 0.000 2.117 127 D HA -0.147 5.969 4.640 2.459 0.000 0.198 127 D C 1.810 178.161 176.300 0.085 0.000 0.982 127 D CA 1.364 55.447 54.000 0.137 0.000 0.828 127 D CB -0.646 40.211 40.800 0.094 0.000 0.967 127 D HN 0.317 nan 8.370 nan 0.000 0.464 128 E N 0.829 121.056 120.200 0.045 0.000 2.038 128 E HA -0.171 5.654 4.350 2.459 0.000 0.195 128 E C 2.143 178.762 176.600 0.033 0.000 1.000 128 E CA 1.074 57.485 56.400 0.018 0.000 0.803 128 E CB -0.083 29.605 29.700 -0.021 0.000 0.750 128 E HN 0.174 nan 8.360 nan 0.000 0.448 129 A N 1.716 124.558 122.820 0.037 0.000 1.873 129 A HA -0.253 5.542 4.320 2.459 0.000 0.218 129 A C 2.455 180.094 177.584 0.091 0.000 1.193 129 A CA 2.281 54.345 52.037 0.045 0.000 0.629 129 A CB -1.022 17.993 19.000 0.026 0.000 0.826 129 A HN 0.334 nan 8.150 nan 0.000 0.447 130 A N -0.683 122.220 122.820 0.138 0.000 1.884 130 A HA -0.147 5.648 4.320 2.459 0.000 0.219 130 A C 2.272 179.914 177.584 0.097 0.000 1.197 130 A CA 2.403 54.532 52.037 0.153 0.000 0.637 130 A CB -1.283 17.811 19.000 0.157 0.000 0.827 130 A HN 0.585 nan 8.150 nan 0.000 0.450 131 V N 0.673 120.625 119.914 0.063 0.000 2.287 131 V HA -0.304 5.292 4.120 2.459 0.000 0.248 131 V C 2.407 178.515 176.094 0.024 0.000 1.053 131 V CA 2.285 64.598 62.300 0.021 0.000 1.027 131 V CB -1.029 30.803 31.823 0.016 0.000 0.646 131 V HN 0.720 nan 8.190 nan 0.000 0.447 132 N N -0.178 118.554 118.700 0.054 0.000 2.142 132 N HA -0.104 6.111 4.740 2.459 0.000 0.186 132 N C 1.958 177.546 175.510 0.130 0.000 1.023 132 N CA 1.159 54.253 53.050 0.073 0.000 0.852 132 N CB -0.033 38.499 38.487 0.076 0.000 0.998 132 N HN 0.388 nan 8.380 nan 0.000 0.424 133 L N 1.018 122.349 121.223 0.179 0.000 2.042 133 L HA -0.184 5.632 4.340 2.459 0.000 0.210 133 L C 2.567 179.586 176.870 0.249 0.000 1.076 133 L CA 1.266 56.297 54.840 0.318 0.000 0.749 133 L CB -0.538 41.748 42.059 0.379 0.000 0.893 133 L HN 0.206 nan 8.230 nan 0.000 0.432 134 A N -0.040 122.784 122.820 0.006 0.000 2.084 134 A HA -0.219 5.577 4.320 2.459 0.000 0.221 134 A C 2.107 179.476 177.584 -0.358 0.000 1.161 134 A CA 1.564 53.322 52.037 -0.464 0.000 0.653 134 A CB -0.383 18.304 19.000 -0.522 0.000 0.802 134 A HN 0.417 nan 8.150 nan 0.000 0.457 135 K N 0.995 121.346 120.400 -0.080 0.000 2.487 135 K HA 0.032 5.828 4.320 2.459 0.000 0.192 135 K C 0.474 177.133 176.600 0.097 0.000 1.027 135 K CA 0.484 56.764 56.287 -0.011 0.000 1.054 135 K CB -0.057 32.450 32.500 0.011 0.000 0.824 135 K HN 0.614 nan 8.250 nan 0.000 0.510 136 S N 0.591 116.422 115.700 0.219 0.000 2.592 136 S HA 0.168 6.114 4.470 2.459 0.000 0.271 136 S C 0.984 175.758 174.600 0.291 0.000 1.326 136 S CA -0.857 57.540 58.200 0.328 0.000 1.024 136 S CB 2.126 65.734 63.200 0.680 0.000 0.921 136 S HN 0.190 nan 8.310 nan 0.000 0.527 137 R N 0.070 120.713 120.500 0.239 0.000 2.105 137 R HA -0.168 5.647 4.340 2.459 0.000 0.239 137 R C 1.995 178.478 176.300 0.305 0.000 1.135 137 R CA 1.897 58.127 56.100 0.217 0.000 0.967 137 R CB -0.489 29.905 30.300 0.157 0.000 0.861 137 R HN 0.896 nan 8.270 nan 0.000 0.442 138 W N 0.701 122.143 121.300 0.236 0.000 2.290 138 W HA -0.344 4.434 4.660 0.196 0.000 0.323 138 W C 1.876 178.528 176.519 0.221 0.000 1.260 138 W CA 2.084 59.585 57.345 0.261 0.000 1.266 138 W CB -1.179 28.528 29.460 0.413 0.000 1.149 138 W HN 0.217 nan 8.180 nan 0.000 0.482 139 Y N 1.612 121.762 120.300 -0.250 0.000 2.165 139 Y HA -0.323 5.638 4.550 2.352 0.000 0.286 139 Y C 2.758 178.524 175.900 -0.223 0.000 1.155 139 Y CA 2.560 60.379 58.100 -0.467 0.000 1.164 139 Y CB -1.061 37.244 38.460 -0.258 0.000 0.978 139 Y HN 0.115 nan 8.280 nan 0.000 0.513 140 N N 0.252 119.061 118.700 0.182 0.000 2.289 140 N HA -0.207 6.009 4.740 2.459 0.000 0.184 140 N C 1.456 176.973 175.510 0.011 0.000 1.016 140 N CA 1.759 54.879 53.050 0.117 0.000 0.872 140 N CB -0.067 38.499 38.487 0.131 0.000 0.973 140 N HN 0.640 nan 8.380 nan 0.000 0.433 141 Q N -0.859 118.942 119.800 0.002 0.000 2.123 141 Q HA 0.000 5.816 4.340 2.459 0.000 0.196 141 Q C 0.334 176.290 176.000 -0.073 0.000 0.958 141 Q CA 1.233 57.038 55.803 0.002 0.000 0.841 141 Q CB 0.240 29.027 28.738 0.083 0.000 0.915 141 Q HN 0.343 nan 8.270 nan 0.000 0.455 142 T N -2.113 112.327 114.554 -0.190 0.000 3.209 142 T HA 0.268 6.094 4.350 2.459 0.000 0.366 142 T C -2.535 171.885 174.700 -0.467 0.000 1.293 142 T CA -1.714 60.250 62.100 -0.226 0.000 1.417 142 T CB 1.294 70.091 68.868 -0.117 0.000 1.013 142 T HN -0.109 nan 8.240 nan 0.000 0.572 143 P HA -0.018 nan 4.420 nan 0.000 0.222 143 P C 1.010 177.898 177.300 -0.688 0.000 1.153 143 P CA 0.759 63.296 63.100 -0.938 0.000 0.798 143 P CB 0.147 31.467 31.700 -0.634 0.000 0.796 144 N N -0.198 118.280 118.700 -0.370 0.000 2.135 144 N HA -0.096 6.119 4.740 2.459 0.000 0.186 144 N C 2.145 177.519 175.510 -0.227 0.000 1.027 144 N CA 0.618 53.524 53.050 -0.240 0.000 0.849 144 N CB -0.281 38.115 38.487 -0.153 0.000 1.002 144 N HN 0.034 nan 8.380 nan 0.000 0.425 145 R N 1.069 121.446 120.500 -0.205 0.000 2.062 145 R HA 0.019 5.835 4.340 2.459 0.000 0.229 145 R C 2.189 178.424 176.300 -0.108 0.000 1.128 145 R CA 1.175 57.216 56.100 -0.097 0.000 0.960 145 R CB -0.248 30.051 30.300 -0.002 0.000 0.855 145 R HN 0.154 nan 8.270 nan 0.000 0.432 146 A N 1.791 124.384 122.820 -0.379 0.000 1.892 146 A HA -0.270 5.526 4.320 2.459 0.000 0.218 146 A C 2.127 179.566 177.584 -0.242 0.000 1.188 146 A CA 1.990 53.642 52.037 -0.642 0.000 0.631 146 A CB -0.638 17.515 19.000 -1.411 0.000 0.822 146 A HN 0.448 nan 8.150 nan 0.000 0.447 147 K N -0.557 119.699 120.400 -0.238 0.000 2.152 147 K HA -0.165 5.630 4.320 2.459 0.000 0.206 147 K C 2.222 178.833 176.600 0.019 0.000 1.048 147 K CA 1.454 57.757 56.287 0.027 0.000 0.933 147 K CB -0.140 32.365 32.500 0.008 0.000 0.721 147 K HN 0.502 nan 8.250 nan 0.000 0.447 148 R N -0.150 120.319 120.500 -0.051 0.000 2.093 148 R HA -0.032 5.784 4.340 2.459 0.000 0.224 148 R C 2.277 178.650 176.300 0.121 0.000 1.101 148 R CA 1.100 57.151 56.100 -0.081 0.000 0.979 148 R CB -0.176 29.920 30.300 -0.341 0.000 0.877 148 R HN 0.049 nan 8.270 nan 0.000 0.441 149 V N 1.582 121.611 119.914 0.191 0.000 2.427 149 V HA -0.192 5.404 4.120 2.459 0.000 0.248 149 V C 2.252 178.439 176.094 0.154 0.000 1.051 149 V CA 1.548 63.969 62.300 0.201 0.000 1.048 149 V CB -0.325 31.711 31.823 0.355 0.000 0.666 149 V HN 0.244 nan 8.190 nan 0.000 0.456 150 I N -0.025 120.725 120.570 0.301 0.000 2.226 150 I HA -0.220 5.426 4.170 2.459 0.000 0.245 150 I C 2.508 178.764 176.117 0.231 0.000 1.100 150 I CA 1.709 63.232 61.300 0.372 0.000 1.374 150 I CB -0.714 37.485 38.000 0.332 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N 0.178 114.813 114.554 0.136 0.000 2.759 151 T HA -0.160 5.666 4.350 2.459 0.000 0.269 151 T C 1.882 176.594 174.700 0.020 0.000 1.042 151 T CA 2.044 64.187 62.100 0.072 0.000 1.140 151 T CB -0.330 68.563 68.868 0.041 0.000 0.864 151 T HN 0.410 nan 8.240 nan 0.000 0.455 152 T N 1.516 116.066 114.554 -0.006 0.000 2.812 152 T HA 0.041 5.867 4.350 2.459 0.000 0.264 152 T C 1.577 176.142 174.700 -0.224 0.000 1.042 152 T CA 0.669 62.668 62.100 -0.168 0.000 1.140 152 T CB -0.428 68.314 68.868 -0.210 0.000 0.870 152 T HN 0.210 nan 8.240 nan 0.000 0.445 153 F N 1.700 121.592 119.950 -0.096 0.000 2.095 153 F HA 0.014 5.979 4.527 2.397 0.000 0.298 153 F C 2.598 178.281 175.800 -0.194 0.000 1.104 153 F CA 0.747 58.681 58.000 -0.110 0.000 1.232 153 F CB -0.552 38.481 39.000 0.055 0.000 0.987 153 F HN -0.001 nan 8.300 nan 0.000 0.475 154 R N -0.133 120.444 120.500 0.129 0.000 2.070 154 R HA -0.164 5.651 4.340 2.459 0.000 0.233 154 R C 2.189 178.392 176.300 -0.162 0.000 1.137 154 R CA 2.303 58.443 56.100 0.066 0.000 0.945 154 R CB -0.506 29.866 30.300 0.120 0.000 0.845 154 R HN 0.428 nan 8.270 nan 0.000 0.430 155 T N -3.984 110.461 114.554 -0.181 0.000 3.037 155 T HA 0.167 5.992 4.350 2.459 0.000 0.252 155 T C 1.255 175.749 174.700 -0.343 0.000 1.073 155 T CA 0.522 62.492 62.100 -0.216 0.000 1.091 155 T CB 0.456 69.251 68.868 -0.122 0.000 0.935 155 T HN 0.438 nan 8.240 nan 0.000 0.488 156 G N 2.159 110.707 108.800 -0.420 0.000 2.283 156 G HA2 -0.222 5.214 3.960 2.459 0.000 0.280 156 G HA3 -0.222 5.214 3.960 2.459 0.000 0.280 156 G C 0.214 174.853 174.900 -0.435 0.000 1.029 156 G CA 0.827 45.644 45.100 -0.472 0.000 0.840 156 G HN 1.214 nan 8.290 nan 0.000 0.505 157 T N -4.617 109.712 114.554 -0.373 0.000 2.910 157 T HA 0.606 6.431 4.350 2.459 0.000 0.287 157 T C 0.346 174.850 174.700 -0.326 0.000 1.050 157 T CA -0.672 61.238 62.100 -0.316 0.000 1.011 157 T CB 1.355 70.153 68.868 -0.116 0.000 1.195 157 T HN 0.316 nan 8.240 nan 0.000 0.540 158 W N 0.322 121.626 121.300 0.006 0.000 3.151 158 W HA 0.289 6.424 4.660 2.457 0.000 0.424 158 W C 0.802 177.383 176.519 0.105 0.000 1.012 158 W CA -0.660 56.725 57.345 0.067 0.000 2.018 158 W CB 0.046 29.528 29.460 0.036 0.000 1.087 158 W HN 0.716 nan 8.180 nan 0.000 0.740 159 D N 0.965 121.493 120.400 0.212 0.000 2.158 159 D HA -0.213 5.903 4.640 2.459 0.000 0.197 159 D C 2.174 178.533 176.300 0.099 0.000 0.995 159 D CA 1.689 55.765 54.000 0.127 0.000 0.846 159 D CB -0.307 40.526 40.800 0.055 0.000 0.941 159 D HN 0.247 nan 8.370 nan 0.000 0.456 160 A N -0.626 122.257 122.820 0.106 0.000 2.119 160 A HA -0.093 5.703 4.320 2.459 0.000 0.216 160 A C 1.183 178.588 177.584 -0.300 0.000 1.152 160 A CA 0.536 52.518 52.037 -0.092 0.000 0.708 160 A CB -0.432 18.485 19.000 -0.138 0.000 0.805 160 A HN 0.248 nan 8.150 nan 0.000 0.460 161 Y N -0.534 119.828 120.300 0.102 0.000 2.458 161 Y HA 0.206 6.225 4.550 2.448 0.000 0.256 161 Y C 1.945 177.864 175.900 0.031 0.000 1.159 161 Y CA 0.155 58.294 58.100 0.064 0.000 1.261 161 Y CB 0.290 38.798 38.460 0.081 0.000 1.119 161 Y HN 0.202 nan 8.280 nan 0.000 0.524 162 K N 0.080 120.550 120.400 0.116 0.000 2.098 162 K HA 0.056 5.852 4.320 2.459 0.000 0.203 162 K C 0.017 176.637 176.600 0.034 0.000 1.051 162 K CA 0.784 57.120 56.287 0.081 0.000 0.957 162 K CB 0.200 32.752 32.500 0.086 0.000 0.738 162 K HN 0.042 nan 8.250 nan 0.000 0.447 163 N N 1.151 119.857 118.700 0.010 0.000 2.804 163 N HA 0.262 6.478 4.740 2.459 0.000 0.251 163 N C -1.095 174.401 175.510 -0.024 0.000 1.250 163 N CA -0.046 53.001 53.050 -0.005 0.000 0.820 163 N CB 1.045 39.529 38.487 -0.004 0.000 1.156 163 N HN 0.001 nan 8.380 nan 0.000 0.512 164 L N 0.000 121.209 121.223 -0.023 0.000 2.949 164 L HA 0.000 5.816 4.340 2.459 0.000 0.249 164 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 164 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502