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 201l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDPAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR 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 0.000 175.791 176.300 -0.848 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.880 0.000 0.988 1 M CB 0.000 31.544 32.600 -1.760 0.000 1.302 2 N N 1.117 119.336 118.700 -0.803 0.000 3.106 2 N HA 0.421 5.166 4.740 0.007 0.000 0.253 2 N C -0.243 175.089 175.510 -0.296 0.000 1.506 2 N CA -0.850 51.995 53.050 -0.342 0.000 0.876 2 N CB 0.255 38.705 38.487 -0.061 0.000 1.452 2 N HN 0.539 nan 8.380 nan 0.000 0.542 3 I N -0.385 120.129 120.570 -0.093 0.000 2.335 3 I HA 0.040 4.215 4.170 0.007 0.000 0.251 3 I C 0.949 176.877 176.117 -0.314 0.000 1.129 3 I CA 1.295 62.471 61.300 -0.207 0.000 1.402 3 I CB -0.627 37.223 38.000 -0.249 0.000 1.069 3 I HN 0.600 nan 8.210 nan 0.000 0.424 4 F N 0.728 120.598 119.950 -0.134 0.000 2.146 4 F HA -0.114 4.416 4.527 0.006 0.000 0.298 4 F C 2.515 178.348 175.800 0.056 0.000 1.096 4 F CA 1.374 59.348 58.000 -0.044 0.000 1.275 4 F CB -0.617 38.338 39.000 -0.074 0.000 1.008 4 F HN 0.042 nan 8.300 nan 0.000 0.480 5 E N 0.004 120.239 120.200 0.058 0.000 2.106 5 E HA -0.227 4.127 4.350 0.007 0.000 0.192 5 E C 2.236 178.749 176.600 -0.145 0.000 0.984 5 E CA 0.934 57.300 56.400 -0.057 0.000 0.806 5 E CB -0.544 29.038 29.700 -0.197 0.000 0.750 5 E HN 0.454 nan 8.360 nan 0.000 0.458 6 M N 0.473 119.895 119.600 -0.295 0.000 2.065 6 M HA -0.178 4.306 4.480 0.007 0.000 0.259 6 M C 2.198 178.406 176.300 -0.152 0.000 1.069 6 M CA 1.433 56.486 55.300 -0.410 0.000 1.110 6 M CB -0.102 32.219 32.600 -0.466 0.000 1.328 6 M HN 0.062 nan 8.290 nan 0.000 0.405 7 L N -0.526 120.639 121.223 -0.096 0.000 2.131 7 L HA -0.213 4.132 4.340 0.007 0.000 0.210 7 L C 2.639 179.448 176.870 -0.100 0.000 1.092 7 L CA 1.181 55.963 54.840 -0.098 0.000 0.759 7 L CB -0.614 41.351 42.059 -0.157 0.000 0.903 7 L HN 0.363 nan 8.230 nan 0.000 0.435 8 R N 0.080 120.545 120.500 -0.058 0.000 2.096 8 R HA -0.126 4.218 4.340 0.007 0.000 0.235 8 R C 2.282 178.550 176.300 -0.053 0.000 1.127 8 R CA 1.342 57.363 56.100 -0.131 0.000 0.968 8 R CB -0.145 30.121 30.300 -0.058 0.000 0.861 8 R HN 0.308 nan 8.270 nan 0.000 0.440 9 I N 0.459 121.037 120.570 0.014 0.000 2.286 9 I HA -0.250 3.925 4.170 0.007 0.000 0.245 9 I C 1.437 177.604 176.117 0.083 0.000 1.104 9 I CA 1.159 62.504 61.300 0.074 0.000 1.397 9 I CB -0.145 37.972 38.000 0.195 0.000 1.072 9 I HN 0.140 nan 8.210 nan 0.000 0.417 10 D N 0.448 120.919 120.400 0.118 0.000 2.149 10 D HA -0.132 4.512 4.640 0.007 0.000 0.201 10 D C 2.066 178.406 176.300 0.066 0.000 0.972 10 D CA 1.089 55.156 54.000 0.111 0.000 0.835 10 D CB -0.052 40.843 40.800 0.159 0.000 0.966 10 D HN 0.345 nan 8.370 nan 0.000 0.476 11 E N 0.095 120.308 120.200 0.022 0.000 2.276 11 E HA 0.222 4.576 4.350 0.007 0.000 0.193 11 E C 1.390 178.009 176.600 0.032 0.000 0.983 11 E CA 0.543 56.972 56.400 0.049 0.000 0.861 11 E CB 0.642 30.366 29.700 0.040 0.000 0.817 11 E HN 0.200 nan 8.360 nan 0.000 0.485 12 G N 1.410 110.195 108.800 -0.025 0.000 2.760 12 G HA2 -0.180 3.784 3.960 0.007 0.000 0.246 12 G HA3 -0.180 3.784 3.960 0.007 0.000 0.246 12 G C -1.111 173.758 174.900 -0.052 0.000 1.359 12 G CA -0.201 44.877 45.100 -0.037 0.000 0.861 12 G HN 0.169 nan 8.290 nan 0.000 0.541 13 L N 0.195 121.389 121.223 -0.048 0.000 2.470 13 L HA 0.873 5.218 4.340 0.007 0.000 0.268 13 L C -0.255 176.604 176.870 -0.018 0.000 0.964 13 L CA -0.697 54.124 54.840 -0.031 0.000 0.839 13 L CB 1.697 43.727 42.059 -0.048 0.000 1.276 13 L HN 0.836 nan 8.230 nan 0.000 0.403 14 R N 6.046 126.576 120.500 0.050 0.000 2.574 14 R HA 0.456 4.800 4.340 0.007 0.000 0.288 14 R C -0.405 175.964 176.300 0.114 0.000 1.004 14 R CA -0.674 55.463 56.100 0.062 0.000 0.895 14 R CB 1.754 32.088 30.300 0.056 0.000 1.191 14 R HN 0.723 nan 8.270 nan 0.000 0.444 15 L N 1.018 122.286 121.223 0.075 0.000 2.628 15 L HA 0.269 4.613 4.340 0.007 0.000 0.229 15 L C 0.553 177.475 176.870 0.087 0.000 1.137 15 L CA 0.445 55.327 54.840 0.070 0.000 0.909 15 L CB 0.007 42.089 42.059 0.039 0.000 1.137 15 L HN 0.399 nan 8.230 nan 0.000 0.470 16 K N 0.922 121.400 120.400 0.130 0.000 2.426 16 K HA 0.443 4.767 4.320 0.007 0.000 0.251 16 K C -0.453 176.288 176.600 0.235 0.000 0.941 16 K CA -0.810 55.560 56.287 0.139 0.000 0.808 16 K CB 2.349 34.910 32.500 0.103 0.000 1.265 16 K HN -0.114 nan 8.250 nan 0.000 0.432 17 I N 4.874 125.541 120.570 0.161 0.000 2.741 17 I HA -0.047 4.127 4.170 0.007 0.000 0.288 17 I C -0.303 175.965 176.117 0.251 0.000 1.192 17 I CA 0.366 61.752 61.300 0.143 0.000 1.426 17 I CB -0.378 37.652 38.000 0.050 0.000 1.367 17 I HN 0.515 nan 8.210 nan 0.000 0.563 18 Y N 4.369 124.766 120.300 0.162 0.000 2.562 18 Y HA 0.566 5.120 4.550 0.007 0.000 0.345 18 Y C -0.934 175.064 175.900 0.163 0.000 1.045 18 Y CA -1.666 56.526 58.100 0.154 0.000 1.028 18 Y CB 0.869 39.382 38.460 0.090 0.000 1.297 18 Y HN 0.288 nan 8.280 nan 0.000 0.463 19 K N 3.293 123.776 120.400 0.138 0.000 2.298 19 K HA 0.095 4.419 4.320 0.007 0.000 0.280 19 K C -0.371 176.265 176.600 0.060 0.000 1.032 19 K CA -0.246 56.018 56.287 -0.038 0.000 0.958 19 K CB 0.587 33.045 32.500 -0.070 0.000 0.978 19 K HN 0.896 nan 8.250 nan 0.000 0.472 20 D N 1.096 121.469 120.400 -0.046 0.000 2.430 20 D HA -0.046 4.598 4.640 0.007 0.000 0.285 20 D C 1.263 177.563 176.300 -0.001 0.000 1.210 20 D CA 0.026 54.065 54.000 0.065 0.000 1.080 20 D CB -0.441 40.394 40.800 0.057 0.000 1.134 20 D HN 0.535 nan 8.370 nan 0.000 0.562 21 T N -1.959 112.590 114.554 -0.008 0.000 2.643 21 T HA -0.182 4.173 4.350 0.007 0.000 0.264 21 T C 1.432 176.037 174.700 -0.158 0.000 1.045 21 T CA 1.249 63.318 62.100 -0.052 0.000 1.155 21 T CB -0.678 68.177 68.868 -0.023 0.000 0.863 21 T HN 0.383 nan 8.240 nan 0.000 0.420 22 E N 1.647 121.695 120.200 -0.252 0.000 2.331 22 E HA 0.018 4.372 4.350 0.007 0.000 0.199 22 E C 1.864 178.019 176.600 -0.742 0.000 1.008 22 E CA 0.921 56.980 56.400 -0.568 0.000 0.843 22 E CB -0.928 28.289 29.700 -0.807 0.000 0.761 22 E HN 0.902 nan 8.360 nan 0.000 0.507 23 G N 0.602 109.137 108.800 -0.442 0.000 2.136 23 G HA2 -0.266 3.698 3.960 0.007 0.000 0.242 23 G HA3 -0.266 3.698 3.960 0.007 0.000 0.242 23 G C -0.276 174.412 174.900 -0.355 0.000 0.989 23 G CA 0.043 44.935 45.100 -0.347 0.000 0.682 23 G HN 0.125 nan 8.290 nan 0.000 0.522 24 Y N 0.028 120.187 120.300 -0.235 0.000 2.319 24 Y HA 0.542 5.096 4.550 0.007 0.000 0.328 24 Y C 0.999 176.719 175.900 -0.300 0.000 1.133 24 Y CA -1.796 56.147 58.100 -0.261 0.000 1.265 24 Y CB 0.183 38.564 38.460 -0.132 0.000 1.218 24 Y HN 0.195 nan 8.280 nan 0.000 0.508 25 Y N 1.418 121.759 120.300 0.067 0.000 2.526 25 Y HA 0.259 4.814 4.550 0.007 0.000 0.330 25 Y C 0.767 176.573 175.900 -0.156 0.000 1.156 25 Y CA 0.286 58.346 58.100 -0.067 0.000 1.419 25 Y CB 0.302 38.740 38.460 -0.037 0.000 1.250 25 Y HN 0.463 nan 8.280 nan 0.000 0.540 26 T N 4.657 119.097 114.554 -0.189 0.000 2.864 26 T HA 0.723 5.077 4.350 0.007 0.000 0.299 26 T C -1.231 173.292 174.700 -0.296 0.000 1.166 26 T CA -0.724 61.201 62.100 -0.291 0.000 1.007 26 T CB 2.017 70.607 68.868 -0.464 0.000 1.219 26 T HN 0.568 nan 8.240 nan 0.000 0.506 27 I N -0.376 120.188 120.570 -0.011 0.000 3.066 27 I HA 0.547 4.721 4.170 0.007 0.000 0.307 27 I C 0.575 176.826 176.117 0.224 0.000 1.366 27 I CA 0.267 61.650 61.300 0.139 0.000 0.972 27 I CB 1.531 39.608 38.000 0.128 0.000 1.307 27 I HN 0.902 nan 8.210 nan 0.000 0.470 28 G N 4.556 113.478 108.800 0.204 0.000 2.561 28 G HA2 -0.292 3.673 3.960 0.007 0.000 0.289 28 G HA3 -0.292 3.673 3.960 0.007 0.000 0.289 28 G C -0.266 174.707 174.900 0.122 0.000 1.169 28 G CA 0.493 45.679 45.100 0.143 0.000 0.980 28 G HN 0.707 nan 8.290 nan 0.000 0.550 29 I N 2.502 123.116 120.570 0.073 0.000 2.479 29 I HA 0.521 4.695 4.170 0.007 0.000 0.279 29 I C 1.203 177.430 176.117 0.183 0.000 1.102 29 I CA 0.958 62.224 61.300 -0.058 0.000 1.196 29 I CB 0.700 38.338 38.000 -0.603 0.000 1.427 29 I HN 1.856 nan 8.210 nan 0.000 0.503 30 G N 3.106 112.062 108.800 0.260 0.000 2.198 30 G HA2 -0.347 3.617 3.960 0.007 0.000 0.260 30 G HA3 -0.347 3.617 3.960 0.007 0.000 0.260 30 G C 0.159 175.248 174.900 0.314 0.000 1.025 30 G CA 0.022 45.338 45.100 0.360 0.000 0.769 30 G HN 0.720 nan 8.290 nan 0.000 0.507 31 H N -0.359 118.814 119.070 0.171 0.000 2.911 31 H HA 0.525 5.085 4.556 0.007 0.000 0.273 31 H C 0.545 175.886 175.328 0.022 0.000 1.157 31 H CA -0.857 55.244 56.048 0.089 0.000 1.402 31 H CB 0.408 30.232 29.762 0.102 0.000 1.463 31 H HN 0.289 nan 8.280 nan 0.000 0.475 32 L N 6.034 126.973 121.223 -0.473 0.000 2.410 32 L HA 0.070 4.414 4.340 0.007 0.000 0.273 32 L C 0.023 176.645 176.870 -0.413 0.000 1.144 32 L CA 0.466 55.104 54.840 -0.336 0.000 0.863 32 L CB 0.169 42.075 42.059 -0.254 0.000 1.140 32 L HN 0.836 nan 8.230 nan 0.000 0.463 33 L N 2.833 123.964 121.223 -0.153 0.000 2.115 33 L HA 0.206 4.550 4.340 0.007 0.000 0.200 33 L C 0.843 177.685 176.870 -0.047 0.000 1.094 33 L CA 0.933 55.749 54.840 -0.040 0.000 0.769 33 L CB -0.117 41.977 42.059 0.058 0.000 0.931 33 L HN 0.758 nan 8.230 nan 0.000 0.455 34 T N -2.418 112.129 114.554 -0.011 0.000 2.802 34 T HA 0.214 4.568 4.350 0.007 0.000 0.311 34 T C -0.262 174.372 174.700 -0.110 0.000 1.405 34 T CA -0.655 61.415 62.100 -0.050 0.000 1.016 34 T CB 1.711 70.584 68.868 0.009 0.000 1.352 34 T HN 0.002 nan 8.240 nan 0.000 0.498 35 K N 0.849 121.098 120.400 -0.252 0.000 2.379 35 K HA 0.201 4.525 4.320 0.007 0.000 0.194 35 K C 1.098 177.621 176.600 -0.128 0.000 1.031 35 K CA 0.012 56.006 56.287 -0.489 0.000 1.037 35 K CB 0.194 32.227 32.500 -0.778 0.000 0.824 35 K HN 0.535 nan 8.250 nan 0.000 0.516 36 S N 1.602 117.292 115.700 -0.017 0.000 2.560 36 S HA 0.000 4.475 4.470 0.007 0.000 0.276 36 S C -1.648 173.060 174.600 0.181 0.000 1.350 36 S CA -0.950 57.292 58.200 0.070 0.000 1.024 36 S CB 0.591 63.829 63.200 0.064 0.000 0.864 36 S HN -0.005 nan 8.310 nan 0.000 0.536 37 P HA 0.192 nan 4.420 nan 0.000 0.238 37 P C 0.217 177.714 177.300 0.329 0.000 1.183 37 P CA -0.052 63.182 63.100 0.223 0.000 0.813 37 P CB -0.001 31.773 31.700 0.124 0.000 0.944 38 S N 0.430 116.248 115.700 0.197 0.000 2.537 38 S HA 0.106 4.580 4.470 0.007 0.000 0.286 38 S C 1.169 175.763 174.600 -0.010 0.000 1.299 38 S CA -0.479 57.781 58.200 0.100 0.000 1.067 38 S CB -0.062 63.160 63.200 0.036 0.000 0.864 38 S HN 0.036 nan 8.310 nan 0.000 0.494 39 L N 5.505 126.648 121.223 -0.134 0.000 2.341 39 L HA 0.144 4.488 4.340 0.007 0.000 0.214 39 L C 1.615 178.301 176.870 -0.308 0.000 1.115 39 L CA 1.234 55.776 54.840 -0.497 0.000 0.820 39 L CB -0.258 41.566 42.059 -0.392 0.000 0.944 39 L HN 0.570 nan 8.230 nan 0.000 0.452 40 N N 0.924 119.536 118.700 -0.147 0.000 2.244 40 N HA -0.110 4.634 4.740 0.007 0.000 0.183 40 N C 1.867 177.320 175.510 -0.096 0.000 1.016 40 N CA 1.313 54.303 53.050 -0.100 0.000 0.866 40 N CB -0.253 38.203 38.487 -0.052 0.000 0.980 40 N HN 0.561 nan 8.380 nan 0.000 0.430 41 A N 1.393 124.161 122.820 -0.088 0.000 1.877 41 A HA 0.022 4.347 4.320 0.007 0.000 0.216 41 A C 2.445 179.987 177.584 -0.068 0.000 1.186 41 A CA 1.838 53.845 52.037 -0.050 0.000 0.620 41 A CB -0.793 18.206 19.000 -0.002 0.000 0.822 41 A HN 0.305 nan 8.150 nan 0.000 0.443 42 A N -0.038 122.688 122.820 -0.156 0.000 1.865 42 A HA -0.196 4.129 4.320 0.007 0.000 0.217 42 A C 2.108 179.626 177.584 -0.110 0.000 1.191 42 A CA 1.913 53.856 52.037 -0.156 0.000 0.623 42 A CB -0.526 18.215 19.000 -0.432 0.000 0.826 42 A HN 0.543 nan 8.150 nan 0.000 0.444 43 K N -0.391 119.925 120.400 -0.140 0.000 2.103 43 K HA -0.140 4.184 4.320 0.007 0.000 0.207 43 K C 2.451 179.026 176.600 -0.042 0.000 1.048 43 K CA 1.446 57.686 56.287 -0.079 0.000 0.930 43 K CB -0.241 32.211 32.500 -0.080 0.000 0.716 43 K HN 0.471 nan 8.250 nan 0.000 0.444 44 S N 0.989 116.664 115.700 -0.042 0.000 2.355 44 S HA -0.141 4.333 4.470 0.007 0.000 0.222 44 S C 1.794 176.389 174.600 -0.009 0.000 1.031 44 S CA 1.123 59.309 58.200 -0.023 0.000 0.993 44 S CB -0.071 63.116 63.200 -0.023 0.000 0.859 44 S HN 0.194 nan 8.310 nan 0.000 0.453 45 E N 0.709 120.906 120.200 -0.005 0.000 2.265 45 E HA -0.087 4.267 4.350 0.007 0.000 0.196 45 E C 1.933 178.555 176.600 0.037 0.000 0.996 45 E CA 0.590 57.000 56.400 0.017 0.000 0.832 45 E CB -0.357 29.355 29.700 0.021 0.000 0.756 45 E HN 0.498 nan 8.360 nan 0.000 0.491 46 L N 1.549 122.786 121.223 0.024 0.000 2.034 46 L HA -0.039 4.305 4.340 0.007 0.000 0.203 46 L C 0.452 177.329 176.870 0.012 0.000 1.074 46 L CA 1.426 56.285 54.840 0.031 0.000 0.748 46 L CB -0.295 41.779 42.059 0.025 0.000 0.905 46 L HN -0.207 nan 8.230 nan 0.000 0.439 47 D N 1.591 121.991 120.400 0.001 0.000 2.836 47 D HA -0.043 4.601 4.640 0.007 0.000 0.221 47 D C -1.498 174.802 176.300 -0.001 0.000 1.062 47 D CA -0.316 53.682 54.000 -0.003 0.000 1.264 47 D CB -0.232 40.564 40.800 -0.007 0.000 1.161 47 D HN 0.428 nan 8.370 nan 0.000 0.451 48 P HA -0.061 nan 4.420 nan 0.000 0.218 48 P C 1.156 178.453 177.300 -0.004 0.000 1.152 48 P CA 0.613 63.713 63.100 -0.000 0.000 0.826 48 P CB 0.329 32.031 31.700 0.004 0.000 0.790 49 A N -1.047 121.767 122.820 -0.011 0.000 2.206 49 A HA 0.017 4.341 4.320 0.007 0.000 0.211 49 A C 1.954 179.530 177.584 -0.015 0.000 1.158 49 A CA 0.826 52.856 52.037 -0.013 0.000 0.761 49 A CB -0.792 18.196 19.000 -0.021 0.000 0.801 49 A HN 0.055 nan 8.150 nan 0.000 0.473 50 I N -1.540 119.021 120.570 -0.015 0.000 3.523 50 I HA 0.185 4.359 4.170 0.007 0.000 0.244 50 I C 1.687 177.800 176.117 -0.007 0.000 1.110 50 I CA 1.320 62.612 61.300 -0.013 0.000 1.517 50 I CB -1.812 36.177 38.000 -0.018 0.000 1.505 50 I HN 0.372 nan 8.210 nan 0.000 0.460 51 G N 4.318 113.114 108.800 -0.005 0.000 2.395 51 G HA2 -0.277 3.688 3.960 0.007 0.000 0.292 51 G HA3 -0.277 3.688 3.960 0.007 0.000 0.292 51 G C 0.214 175.112 174.900 -0.003 0.000 0.953 51 G CA 0.967 46.065 45.100 -0.003 0.000 1.207 51 G HN 0.742 nan 8.290 nan 0.000 0.503 52 R N -1.906 118.592 120.500 -0.004 0.000 2.733 52 R HA 0.445 4.789 4.340 0.007 0.000 0.272 52 R C -0.857 175.440 176.300 -0.004 0.000 1.029 52 R CA -1.234 54.864 56.100 -0.003 0.000 0.888 52 R CB 0.537 30.836 30.300 -0.003 0.000 1.251 52 R HN -0.029 nan 8.270 nan 0.000 0.464 53 N N 1.453 120.150 118.700 -0.004 0.000 2.508 53 N HA 0.024 4.769 4.740 0.007 0.000 0.253 53 N C 0.359 175.866 175.510 -0.004 0.000 1.145 53 N CA 0.329 53.376 53.050 -0.005 0.000 0.973 53 N CB 1.509 39.993 38.487 -0.005 0.000 1.305 53 N HN 0.761 nan 8.380 nan 0.000 0.506 54 T N -1.872 112.679 114.554 -0.004 0.000 3.014 54 T HA -0.038 4.316 4.350 0.007 0.000 0.263 54 T C 0.801 175.501 174.700 -0.001 0.000 1.078 54 T CA 0.233 62.333 62.100 -0.001 0.000 1.135 54 T CB 0.145 69.014 68.868 0.001 0.000 0.895 54 T HN 0.471 nan 8.240 nan 0.000 0.480 55 N N 1.114 119.810 118.700 -0.007 0.000 2.782 55 N HA -0.181 4.563 4.740 0.007 0.000 0.251 55 N C 0.936 176.443 175.510 -0.007 0.000 1.101 55 N CA 1.066 54.111 53.050 -0.008 0.000 0.764 55 N CB -1.650 36.834 38.487 -0.004 0.000 1.122 55 N HN 1.011 nan 8.380 nan 0.000 0.561 56 G N -1.931 106.866 108.800 -0.006 0.000 2.157 56 G HA2 -0.269 3.695 3.960 0.007 0.000 0.248 56 G HA3 -0.269 3.695 3.960 0.007 0.000 0.248 56 G C -0.174 174.741 174.900 0.024 0.000 0.979 56 G CA 0.306 45.407 45.100 0.002 0.000 0.650 56 G HN 0.466 nan 8.290 nan 0.000 0.529 57 V N 2.232 122.158 119.914 0.020 0.000 2.483 57 V HA 0.726 4.850 4.120 0.007 0.000 0.297 57 V C 0.569 176.677 176.094 0.023 0.000 1.027 57 V CA -0.426 61.890 62.300 0.027 0.000 0.855 57 V CB 1.598 33.434 31.823 0.022 0.000 0.995 57 V HN 0.647 nan 8.190 nan 0.000 0.424 58 I N 1.860 122.448 120.570 0.030 0.000 3.133 58 I HA 0.887 5.061 4.170 0.007 0.000 0.311 58 I C 0.357 176.487 176.117 0.021 0.000 1.072 58 I CA -0.593 60.721 61.300 0.022 0.000 1.015 58 I CB 2.489 40.503 38.000 0.022 0.000 1.233 58 I HN 0.602 nan 8.210 nan 0.000 0.473 59 T N -1.174 113.389 114.554 0.015 0.000 2.912 59 T HA 0.292 4.646 4.350 0.007 0.000 0.280 59 T C 0.699 175.409 174.700 0.017 0.000 0.989 59 T CA -0.634 61.474 62.100 0.014 0.000 0.995 59 T CB 1.807 70.681 68.868 0.009 0.000 1.077 59 T HN 0.880 nan 8.240 nan 0.000 0.531 60 K N 0.119 120.527 120.400 0.014 0.000 2.209 60 K HA -0.161 4.164 4.320 0.007 0.000 0.204 60 K C 1.272 177.885 176.600 0.022 0.000 1.048 60 K CA 1.577 57.873 56.287 0.016 0.000 0.940 60 K CB -0.251 32.255 32.500 0.009 0.000 0.729 60 K HN 0.560 nan 8.250 nan 0.000 0.451 61 D N 0.714 121.124 120.400 0.016 0.000 2.144 61 D HA -0.128 4.517 4.640 0.007 0.000 0.200 61 D C 1.599 177.912 176.300 0.022 0.000 0.978 61 D CA 1.091 55.101 54.000 0.016 0.000 0.833 61 D CB 0.046 40.850 40.800 0.007 0.000 0.961 61 D HN 0.394 nan 8.370 nan 0.000 0.470 62 E N 0.721 120.931 120.200 0.017 0.000 2.047 62 E HA -0.097 4.257 4.350 0.007 0.000 0.191 62 E C 2.141 178.754 176.600 0.023 0.000 0.987 62 E CA 0.967 57.374 56.400 0.012 0.000 0.799 62 E CB -0.032 29.671 29.700 0.004 0.000 0.752 62 E HN 0.154 nan 8.360 nan 0.000 0.449 63 A N 1.436 124.277 122.820 0.035 0.000 1.940 63 A HA -0.239 4.085 4.320 0.007 0.000 0.219 63 A C 1.931 179.583 177.584 0.115 0.000 1.176 63 A CA 1.466 53.536 52.037 0.056 0.000 0.631 63 A CB -0.396 18.631 19.000 0.044 0.000 0.814 63 A HN 0.120 nan 8.150 nan 0.000 0.446 64 E N -0.178 120.090 120.200 0.113 0.000 2.208 64 E HA -0.117 4.237 4.350 0.007 0.000 0.193 64 E C 1.870 178.572 176.600 0.170 0.000 0.988 64 E CA 0.743 57.252 56.400 0.182 0.000 0.828 64 E CB -0.209 29.558 29.700 0.111 0.000 0.763 64 E HN 0.597 nan 8.360 nan 0.000 0.478 65 K N 0.560 121.016 120.400 0.095 0.000 2.062 65 K HA -0.009 4.315 4.320 0.007 0.000 0.205 65 K C 2.334 178.981 176.600 0.080 0.000 1.051 65 K CA 0.516 56.841 56.287 0.063 0.000 0.941 65 K CB -0.069 32.445 32.500 0.023 0.000 0.719 65 K HN 0.101 nan 8.250 nan 0.000 0.440 66 L N 0.015 121.274 121.223 0.060 0.000 2.093 66 L HA -0.179 4.165 4.340 0.007 0.000 0.208 66 L C 2.409 179.414 176.870 0.225 0.000 1.085 66 L CA 0.832 55.681 54.840 0.014 0.000 0.755 66 L CB -0.491 41.437 42.059 -0.218 0.000 0.904 66 L HN 0.093 nan 8.230 nan 0.000 0.435 67 F N 1.324 121.362 119.950 0.146 0.000 2.102 67 F HA -0.250 4.282 4.527 0.007 0.000 0.298 67 F C 2.439 178.436 175.800 0.328 0.000 1.105 67 F CA 1.709 59.877 58.000 0.280 0.000 1.239 67 F CB -0.775 38.376 39.000 0.253 0.000 0.991 67 F HN 0.165 nan 8.300 nan 0.000 0.474 68 N N -0.095 118.749 118.700 0.240 0.000 2.094 68 N HA -0.264 4.480 4.740 0.007 0.000 0.191 68 N C 1.959 177.552 175.510 0.138 0.000 1.023 68 N CA 1.525 54.669 53.050 0.157 0.000 0.857 68 N CB -0.228 38.297 38.487 0.062 0.000 1.013 68 N HN 0.523 nan 8.380 nan 0.000 0.426 69 Q N -0.101 119.777 119.800 0.131 0.000 2.083 69 Q HA -0.108 4.236 4.340 0.007 0.000 0.198 69 Q C 1.153 177.222 176.000 0.115 0.000 0.969 69 Q CA 1.179 57.043 55.803 0.102 0.000 0.838 69 Q CB 0.133 28.920 28.738 0.083 0.000 0.900 69 Q HN 0.393 nan 8.270 nan 0.000 0.436 70 D N -0.355 120.158 120.400 0.189 0.000 2.117 70 D HA -0.130 4.514 4.640 0.007 0.000 0.197 70 D C 1.901 178.314 176.300 0.189 0.000 0.987 70 D CA 0.857 54.968 54.000 0.185 0.000 0.829 70 D CB -0.103 40.878 40.800 0.302 0.000 0.961 70 D HN 0.067 nan 8.370 nan 0.000 0.460 71 V N 1.027 121.044 119.914 0.172 0.000 2.343 71 V HA -0.233 3.891 4.120 0.007 0.000 0.247 71 V C 2.106 178.199 176.094 -0.002 0.000 1.051 71 V CA 1.832 64.136 62.300 0.008 0.000 1.036 71 V CB -0.451 31.092 31.823 -0.467 0.000 0.654 71 V HN 0.103 nan 8.190 nan 0.000 0.451 72 D N 0.301 120.719 120.400 0.030 0.000 2.144 72 D HA -0.146 4.498 4.640 0.007 0.000 0.199 72 D C 2.099 178.402 176.300 0.005 0.000 0.984 72 D CA 1.481 55.496 54.000 0.024 0.000 0.834 72 D CB -0.121 40.705 40.800 0.044 0.000 0.955 72 D HN 0.375 nan 8.370 nan 0.000 0.465 73 A N 0.327 123.155 122.820 0.013 0.000 1.930 73 A HA 0.078 4.402 4.320 0.007 0.000 0.217 73 A C 2.350 179.919 177.584 -0.026 0.000 1.175 73 A CA 1.970 54.002 52.037 -0.008 0.000 0.627 73 A CB -0.967 18.026 19.000 -0.011 0.000 0.815 73 A HN 0.319 nan 8.150 nan 0.000 0.443 74 A N -0.472 122.343 122.820 -0.009 0.000 1.877 74 A HA -0.023 4.302 4.320 0.007 0.000 0.216 74 A C 2.232 179.784 177.584 -0.054 0.000 1.186 74 A CA 1.850 53.883 52.037 -0.006 0.000 0.620 74 A CB -1.002 18.052 19.000 0.089 0.000 0.822 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 V N 0.029 119.901 119.914 -0.070 0.000 2.343 75 V HA -0.260 3.865 4.120 0.007 0.000 0.247 75 V C 2.620 178.619 176.094 -0.158 0.000 1.051 75 V CA 2.216 64.430 62.300 -0.144 0.000 1.036 75 V CB -0.826 30.937 31.823 -0.101 0.000 0.654 75 V HN 0.508 nan 8.190 nan 0.000 0.451 76 R N 0.007 120.454 120.500 -0.089 0.000 2.152 76 R HA -0.100 4.244 4.340 0.007 0.000 0.232 76 R C 2.418 178.669 176.300 -0.081 0.000 1.117 76 R CA 1.273 57.328 56.100 -0.075 0.000 0.981 76 R CB -0.698 29.577 30.300 -0.042 0.000 0.870 76 R HN 0.616 nan 8.270 nan 0.000 0.451 77 G N 1.336 110.089 108.800 -0.078 0.000 2.421 77 G HA2 -0.232 3.732 3.960 0.007 0.000 0.216 77 G HA3 -0.232 3.732 3.960 0.007 0.000 0.216 77 G C 1.437 176.285 174.900 -0.087 0.000 1.171 77 G CA 0.510 45.570 45.100 -0.068 0.000 0.775 77 G HN 0.145 nan 8.290 nan 0.000 0.543 78 I N 0.562 121.051 120.570 -0.135 0.000 2.118 78 I HA -0.225 3.950 4.170 0.007 0.000 0.241 78 I C 2.768 178.785 176.117 -0.166 0.000 1.070 78 I CA 0.995 62.188 61.300 -0.180 0.000 1.327 78 I CB -0.242 37.547 38.000 -0.352 0.000 1.034 78 I HN 0.129 nan 8.210 nan 0.000 0.405 79 L N 0.116 121.221 121.223 -0.195 0.000 2.079 79 L HA -0.235 4.109 4.340 0.007 0.000 0.210 79 L C 2.751 179.586 176.870 -0.057 0.000 1.081 79 L CA 1.339 56.106 54.840 -0.122 0.000 0.752 79 L CB -0.675 41.316 42.059 -0.113 0.000 0.896 79 L HN 0.332 nan 8.230 nan 0.000 0.433 80 R N 0.336 120.802 120.500 -0.056 0.000 2.119 80 R HA -0.070 4.274 4.340 0.007 0.000 0.222 80 R C 0.978 177.264 176.300 -0.023 0.000 1.088 80 R CA 0.491 56.571 56.100 -0.034 0.000 0.984 80 R CB 0.051 30.330 30.300 -0.034 0.000 0.884 80 R HN 0.262 nan 8.270 nan 0.000 0.447 81 N N 0.299 118.984 118.700 -0.026 0.000 2.472 81 N HA 0.062 4.806 4.740 0.007 0.000 0.277 81 N C 0.261 175.770 175.510 -0.002 0.000 1.081 81 N CA 0.447 53.490 53.050 -0.013 0.000 0.973 81 N CB 1.844 40.323 38.487 -0.014 0.000 1.105 81 N HN 0.244 nan 8.380 nan 0.000 0.470 82 A N 4.302 127.124 122.820 0.004 0.000 1.972 82 A HA -0.139 4.185 4.320 0.007 0.000 0.219 82 A C 1.818 179.412 177.584 0.015 0.000 1.169 82 A CA 1.465 53.507 52.037 0.009 0.000 0.635 82 A CB -0.018 18.986 19.000 0.007 0.000 0.810 82 A HN 0.732 nan 8.150 nan 0.000 0.446 83 K N -0.278 120.132 120.400 0.016 0.000 2.137 83 K HA 0.223 4.547 4.320 0.007 0.000 0.202 83 K C 1.691 178.309 176.600 0.030 0.000 1.052 83 K CA 0.749 57.050 56.287 0.022 0.000 0.961 83 K CB -0.204 32.311 32.500 0.025 0.000 0.741 83 K HN 0.430 nan 8.250 nan 0.000 0.452 84 L N 0.788 122.027 121.223 0.027 0.000 2.068 84 L HA -0.012 4.332 4.340 0.007 0.000 0.204 84 L C 2.506 179.416 176.870 0.067 0.000 1.076 84 L CA 0.977 55.839 54.840 0.036 0.000 0.753 84 L CB -0.442 41.621 42.059 0.006 0.000 0.910 84 L HN 0.140 nan 8.230 nan 0.000 0.439 85 K N 0.657 121.086 120.400 0.048 0.000 2.020 85 K HA -0.191 4.133 4.320 0.007 0.000 0.212 85 K C -0.452 176.236 176.600 0.146 0.000 1.050 85 K CA 1.918 58.258 56.287 0.088 0.000 0.929 85 K CB -0.905 31.625 32.500 0.049 0.000 0.714 85 K HN 0.162 nan 8.250 nan 0.000 0.443 86 P HA -0.128 nan 4.420 nan 0.000 0.218 86 P C 1.478 178.830 177.300 0.087 0.000 1.148 86 P CA 0.990 64.136 63.100 0.076 0.000 0.822 86 P CB 0.020 31.747 31.700 0.045 0.000 0.784 87 V N -1.305 118.671 119.914 0.102 0.000 2.323 87 V HA -0.230 3.894 4.120 0.007 0.000 0.244 87 V C 2.443 178.634 176.094 0.162 0.000 1.041 87 V CA 1.535 63.898 62.300 0.106 0.000 1.025 87 V CB -1.421 30.454 31.823 0.088 0.000 0.656 87 V HN -0.012 nan 8.190 nan 0.000 0.451 88 Y N 1.510 121.843 120.300 0.054 0.000 2.165 88 Y HA -0.281 4.276 4.550 0.012 0.000 0.286 88 Y C 2.363 178.296 175.900 0.055 0.000 1.155 88 Y CA 2.071 60.207 58.100 0.060 0.000 1.164 88 Y CB -0.400 38.086 38.460 0.043 0.000 0.978 88 Y HN 0.315 nan 8.280 nan 0.000 0.513 89 D N -0.510 119.986 120.400 0.161 0.000 2.133 89 D HA -0.191 4.453 4.640 0.007 0.000 0.195 89 D C 2.277 178.564 176.300 -0.021 0.000 0.997 89 D CA 1.969 55.998 54.000 0.049 0.000 0.840 89 D CB -0.474 40.378 40.800 0.086 0.000 0.947 89 D HN 0.506 nan 8.370 nan 0.000 0.452 90 S N -0.801 114.911 115.700 0.020 0.000 2.593 90 S HA 0.109 4.583 4.470 0.007 0.000 0.217 90 S C 1.020 175.651 174.600 0.051 0.000 0.966 90 S CA -0.313 57.905 58.200 0.030 0.000 0.914 90 S CB -0.017 63.211 63.200 0.046 0.000 0.776 90 S HN 0.073 nan 8.310 nan 0.000 0.523 91 L N 2.250 123.479 121.223 0.010 0.000 2.468 91 L HA 0.418 4.762 4.340 0.007 0.000 0.254 91 L C 0.306 177.136 176.870 -0.066 0.000 1.171 91 L CA -0.841 54.020 54.840 0.034 0.000 0.809 91 L CB 0.468 42.547 42.059 0.035 0.000 1.155 91 L HN 0.358 nan 8.230 nan 0.000 0.473 92 D N -0.362 119.992 120.400 -0.076 0.000 2.432 92 D HA 0.374 5.018 4.640 0.007 0.000 0.258 92 D C 0.795 177.006 176.300 -0.148 0.000 1.146 92 D CA -0.206 53.728 54.000 -0.110 0.000 1.015 92 D CB 1.017 41.746 40.800 -0.119 0.000 1.107 92 D HN 0.520 nan 8.370 nan 0.000 0.529 93 A N 0.145 122.893 122.820 -0.120 0.000 1.892 93 A HA -0.193 4.131 4.320 0.007 0.000 0.218 93 A C 2.131 179.643 177.584 -0.121 0.000 1.188 93 A CA 1.850 53.833 52.037 -0.091 0.000 0.631 93 A CB -1.204 17.784 19.000 -0.021 0.000 0.822 93 A HN 0.427 nan 8.150 nan 0.000 0.447 94 V N -0.379 119.389 119.914 -0.243 0.000 2.453 94 V HA -0.198 3.926 4.120 0.007 0.000 0.247 94 V C 2.596 178.371 176.094 -0.533 0.000 1.048 94 V CA 2.043 64.024 62.300 -0.531 0.000 1.049 94 V CB -0.752 30.585 31.823 -0.810 0.000 0.672 94 V HN 0.514 nan 8.190 nan 0.000 0.457 95 R N -0.282 119.988 120.500 -0.384 0.000 2.115 95 R HA -0.046 4.298 4.340 0.007 0.000 0.226 95 R C 2.490 178.696 176.300 -0.157 0.000 1.100 95 R CA 0.928 56.848 56.100 -0.301 0.000 0.980 95 R CB -0.263 29.924 30.300 -0.188 0.000 0.875 95 R HN 0.474 nan 8.270 nan 0.000 0.445 96 R N 0.369 120.802 120.500 -0.112 0.000 2.120 96 R HA -0.086 4.259 4.340 0.007 0.000 0.234 96 R C 2.280 178.603 176.300 0.038 0.000 1.123 96 R CA 1.317 57.413 56.100 -0.006 0.000 0.975 96 R CB -0.332 29.903 30.300 -0.108 0.000 0.866 96 R HN 0.185 nan 8.270 nan 0.000 0.446 97 A N 1.285 124.076 122.820 -0.049 0.000 1.933 97 A HA -0.132 4.192 4.320 0.007 0.000 0.218 97 A C 2.354 179.874 177.584 -0.108 0.000 1.175 97 A CA 1.730 53.755 52.037 -0.020 0.000 0.628 97 A CB -0.538 18.542 19.000 0.134 0.000 0.814 97 A HN 0.400 nan 8.150 nan 0.000 0.444 98 A N -0.888 121.744 122.820 -0.314 0.000 1.969 98 A HA 0.064 4.389 4.320 0.007 0.000 0.218 98 A C 2.082 179.485 177.584 -0.301 0.000 1.169 98 A CA 1.569 53.295 52.037 -0.519 0.000 0.635 98 A CB -0.465 17.779 19.000 -1.260 0.000 0.810 98 A HN 0.572 nan 8.150 nan 0.000 0.445 99 L N -0.167 121.019 121.223 -0.062 0.000 2.072 99 L HA -0.005 4.339 4.340 0.007 0.000 0.205 99 L C 2.167 179.090 176.870 0.089 0.000 1.079 99 L CA 1.576 56.530 54.840 0.190 0.000 0.752 99 L CB -0.417 41.831 42.059 0.314 0.000 0.906 99 L HN 0.405 nan 8.230 nan 0.000 0.436 100 I N -0.199 120.414 120.570 0.073 0.000 2.286 100 I HA -0.283 3.892 4.170 0.007 0.000 0.248 100 I C 2.339 178.495 176.117 0.065 0.000 1.115 100 I CA 1.163 62.493 61.300 0.050 0.000 1.392 100 I CB -0.531 37.481 38.000 0.021 0.000 1.065 100 I HN 0.437 nan 8.210 nan 0.000 0.418 101 N N 1.394 120.111 118.700 0.028 0.000 2.069 101 N HA -0.216 4.528 4.740 0.007 0.000 0.191 101 N C 1.926 177.517 175.510 0.134 0.000 1.031 101 N CA 1.835 54.919 53.050 0.057 0.000 0.852 101 N CB -0.119 38.388 38.487 0.034 0.000 1.018 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N -0.126 119.506 119.600 0.053 0.000 2.117 102 M HA -0.128 4.356 4.480 0.007 0.000 0.262 102 M C 2.161 178.444 176.300 -0.028 0.000 1.065 102 M CA 1.105 56.367 55.300 -0.064 0.000 1.114 102 M CB -0.089 32.364 32.600 -0.245 0.000 1.361 102 M HN -0.028 nan 8.290 nan 0.000 0.408 103 V N -0.295 119.629 119.914 0.017 0.000 2.427 103 V HA -0.255 3.869 4.120 0.007 0.000 0.248 103 V C 2.073 178.218 176.094 0.086 0.000 1.051 103 V CA 1.643 63.958 62.300 0.024 0.000 1.048 103 V CB -0.767 31.062 31.823 0.010 0.000 0.666 103 V HN 0.371 nan 8.190 nan 0.000 0.456 104 F N 0.766 120.714 119.950 -0.003 0.000 2.134 104 F HA -0.229 4.303 4.527 0.008 0.000 0.299 104 F C 2.533 178.365 175.800 0.053 0.000 1.097 104 F CA 2.376 60.394 58.000 0.029 0.000 1.264 104 F CB -0.252 38.777 39.000 0.049 0.000 1.001 104 F HN 0.122 nan 8.300 nan 0.000 0.479 105 Q N 0.010 120.024 119.800 0.356 0.000 2.020 105 Q HA -0.163 4.181 4.340 0.007 0.000 0.198 105 Q C 1.922 178.002 176.000 0.134 0.000 0.974 105 Q CA 1.981 57.950 55.803 0.276 0.000 0.829 105 Q CB -0.088 28.832 28.738 0.304 0.000 0.894 105 Q HN 0.618 nan 8.270 nan 0.000 0.433 106 M N -2.347 117.299 119.600 0.077 0.000 2.346 106 M HA 0.411 4.895 4.480 0.007 0.000 0.280 106 M C 0.270 176.581 176.300 0.018 0.000 1.075 106 M CA 0.450 55.781 55.300 0.051 0.000 0.989 106 M CB 1.432 34.074 32.600 0.070 0.000 1.447 106 M HN 0.115 nan 8.290 nan 0.000 0.511 107 G N 1.846 110.643 108.800 -0.006 0.000 2.692 107 G HA2 -0.192 3.773 3.960 0.007 0.000 0.686 107 G HA3 -0.192 3.773 3.960 0.007 0.000 0.686 107 G C -0.069 174.826 174.900 -0.010 0.000 1.243 107 G CA 0.019 45.107 45.100 -0.020 0.000 0.782 107 G HN 0.536 nan 8.290 nan 0.000 0.625 108 E N -0.322 119.868 120.200 -0.018 0.000 2.049 108 E HA -0.185 4.170 4.350 0.007 0.000 0.198 108 E C 2.456 179.059 176.600 0.005 0.000 1.007 108 E CA 2.268 58.660 56.400 -0.014 0.000 0.809 108 E CB -0.189 29.497 29.700 -0.023 0.000 0.749 108 E HN 0.614 nan 8.360 nan 0.000 0.450 109 T N -0.316 114.242 114.554 0.007 0.000 2.777 109 T HA -0.085 4.270 4.350 0.007 0.000 0.266 109 T C 1.610 176.335 174.700 0.042 0.000 1.040 109 T CA 1.194 63.304 62.100 0.017 0.000 1.141 109 T CB -0.500 68.371 68.868 0.006 0.000 0.868 109 T HN 0.417 nan 8.240 nan 0.000 0.444 110 G N 0.958 109.790 108.800 0.053 0.000 2.414 110 G HA2 -0.156 3.809 3.960 0.007 0.000 0.215 110 G HA3 -0.156 3.809 3.960 0.007 0.000 0.215 110 G C 1.693 176.710 174.900 0.196 0.000 1.188 110 G CA 0.901 46.061 45.100 0.101 0.000 0.783 110 G HN 0.434 nan 8.290 nan 0.000 0.537 111 V N 1.728 121.711 119.914 0.113 0.000 2.407 111 V HA -0.097 4.027 4.120 0.007 0.000 0.248 111 V C 3.293 179.505 176.094 0.197 0.000 1.055 111 V CA 1.770 64.127 62.300 0.094 0.000 1.049 111 V CB -0.892 30.883 31.823 -0.082 0.000 0.662 111 V HN 0.455 nan 8.190 nan 0.000 0.455 112 A N 0.722 123.608 122.820 0.110 0.000 2.131 112 A HA -0.080 4.244 4.320 0.007 0.000 0.220 112 A C 2.275 179.923 177.584 0.107 0.000 1.158 112 A CA 1.612 53.702 52.037 0.089 0.000 0.665 112 A CB -0.916 18.109 19.000 0.043 0.000 0.795 112 A HN 0.562 nan 8.150 nan 0.000 0.460 113 G N -1.708 107.168 108.800 0.126 0.000 2.534 113 G HA2 0.053 4.017 3.960 0.007 0.000 0.217 113 G HA3 0.053 4.017 3.960 0.007 0.000 0.217 113 G C 0.454 175.317 174.900 -0.062 0.000 1.128 113 G CA 0.054 45.157 45.100 0.006 0.000 0.784 113 G HN 0.412 nan 8.290 nan 0.000 0.542 114 F N 2.127 122.059 119.950 -0.030 0.000 2.705 114 F HA 0.233 4.765 4.527 0.008 0.000 0.355 114 F C 2.024 177.805 175.800 -0.031 0.000 1.172 114 F CA -0.248 57.735 58.000 -0.028 0.000 1.332 114 F CB -0.455 38.513 39.000 -0.053 0.000 1.621 114 F HN -0.087 nan 8.300 nan 0.000 0.605 115 T N 0.057 114.659 114.554 0.080 0.000 2.620 115 T HA -0.285 4.069 4.350 0.007 0.000 0.267 115 T C 2.076 176.799 174.700 0.039 0.000 1.044 115 T CA 2.060 64.187 62.100 0.044 0.000 1.161 115 T CB -0.082 68.790 68.868 0.006 0.000 0.862 115 T HN 0.373 nan 8.240 nan 0.000 0.438 116 N N 0.546 119.267 118.700 0.036 0.000 2.135 116 N HA 0.005 4.750 4.740 0.007 0.000 0.186 116 N C 2.305 177.833 175.510 0.030 0.000 1.027 116 N CA 1.078 54.143 53.050 0.024 0.000 0.849 116 N CB -0.687 37.810 38.487 0.015 0.000 1.002 116 N HN 0.264 nan 8.380 nan 0.000 0.425 117 S N 1.718 117.465 115.700 0.079 0.000 2.359 117 S HA -0.075 4.399 4.470 0.007 0.000 0.223 117 S C 2.181 176.760 174.600 -0.034 0.000 1.039 117 S CA 0.904 59.131 58.200 0.046 0.000 1.042 117 S CB -0.493 62.784 63.200 0.129 0.000 0.915 117 S HN 0.243 nan 8.310 nan 0.000 0.439 118 L N 1.056 122.275 121.223 -0.006 0.000 2.013 118 L HA -0.184 4.160 4.340 0.007 0.000 0.212 118 L C 2.800 179.643 176.870 -0.045 0.000 1.073 118 L CA 1.546 56.362 54.840 -0.040 0.000 0.753 118 L CB -0.581 41.481 42.059 0.006 0.000 0.890 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 R N 0.225 120.708 120.500 -0.028 0.000 2.096 119 R HA -0.228 4.116 4.340 0.007 0.000 0.240 119 R C 2.331 178.586 176.300 -0.076 0.000 1.139 119 R CA 2.052 58.128 56.100 -0.040 0.000 0.952 119 R CB -0.259 30.024 30.300 -0.028 0.000 0.854 119 R HN 0.304 nan 8.270 nan 0.000 0.436 120 M N 0.315 119.865 119.600 -0.083 0.000 2.086 120 M HA -0.185 4.299 4.480 0.007 0.000 0.261 120 M C 2.319 178.506 176.300 -0.188 0.000 1.067 120 M CA 1.561 56.785 55.300 -0.126 0.000 1.116 120 M CB -0.181 32.360 32.600 -0.099 0.000 1.348 120 M HN 0.184 nan 8.290 nan 0.000 0.407 121 L N -0.428 120.706 121.223 -0.148 0.000 2.083 121 L HA -0.254 4.091 4.340 0.007 0.000 0.209 121 L C 2.605 179.403 176.870 -0.119 0.000 1.083 121 L CA 1.349 56.118 54.840 -0.119 0.000 0.752 121 L CB -0.627 41.357 42.059 -0.125 0.000 0.899 121 L HN 0.426 nan 8.230 nan 0.000 0.433 122 Q N -0.044 119.700 119.800 -0.093 0.000 2.170 122 Q HA -0.238 4.106 4.340 0.007 0.000 0.203 122 Q C 1.783 177.706 176.000 -0.128 0.000 0.976 122 Q CA 1.372 57.135 55.803 -0.066 0.000 0.858 122 Q CB 0.125 28.842 28.738 -0.036 0.000 0.907 122 Q HN 0.573 nan 8.270 nan 0.000 0.433 123 Q N -0.287 119.392 119.800 -0.202 0.000 2.320 123 Q HA 0.044 4.388 4.340 0.007 0.000 0.201 123 Q C -0.500 175.239 176.000 -0.435 0.000 0.910 123 Q CA 0.087 55.744 55.803 -0.243 0.000 0.946 123 Q CB 0.507 29.134 28.738 -0.186 0.000 1.062 123 Q HN 0.215 nan 8.270 nan 0.000 0.503 124 K N 0.244 120.206 120.400 -0.731 0.000 3.160 124 K HA -0.208 4.116 4.320 0.007 0.000 0.280 124 K C -0.629 175.083 176.600 -1.481 0.000 1.154 124 K CA 0.643 56.002 56.287 -1.548 0.000 0.822 124 K CB -1.454 30.541 32.500 -0.842 0.000 1.239 124 K HN 0.286 nan 8.250 nan 0.000 0.489 125 R N 0.445 120.420 120.500 -0.875 0.000 4.071 125 R HA 0.086 4.430 4.340 0.007 0.000 0.220 125 R C 0.674 176.787 176.300 -0.312 0.000 1.614 125 R CA -0.323 55.477 56.100 -0.499 0.000 1.505 125 R CB -0.357 29.780 30.300 -0.272 0.000 1.384 125 R HN 0.295 nan 8.270 nan 0.000 0.758 126 W N 1.037 122.329 121.300 -0.012 0.000 2.305 126 W HA -0.264 4.397 4.660 0.002 0.000 0.308 126 W C 1.296 177.822 176.519 0.012 0.000 1.226 126 W CA 1.210 58.557 57.345 0.004 0.000 1.253 126 W CB -0.231 29.244 29.460 0.026 0.000 1.146 126 W HN 0.430 nan 8.180 nan 0.000 0.507 127 D N 0.016 120.531 120.400 0.191 0.000 2.162 127 D HA -0.129 4.515 4.640 0.007 0.000 0.203 127 D C 1.517 177.855 176.300 0.063 0.000 0.967 127 D CA 1.385 55.456 54.000 0.118 0.000 0.840 127 D CB -1.052 39.799 40.800 0.086 0.000 0.972 127 D HN 0.259 nan 8.370 nan 0.000 0.482 128 E N 0.980 121.193 120.200 0.022 0.000 2.051 128 E HA -0.111 4.243 4.350 0.007 0.000 0.192 128 E C 2.233 178.841 176.600 0.014 0.000 0.991 128 E CA 1.120 57.520 56.400 0.000 0.000 0.799 128 E CB -0.231 29.450 29.700 -0.033 0.000 0.748 128 E HN 0.334 nan 8.360 nan 0.000 0.449 129 A N 1.824 124.654 122.820 0.016 0.000 1.883 129 A HA -0.178 4.146 4.320 0.007 0.000 0.217 129 A C 2.469 180.093 177.584 0.067 0.000 1.186 129 A CA 1.938 53.987 52.037 0.021 0.000 0.624 129 A CB -0.868 18.120 19.000 -0.019 0.000 0.822 129 A HN 0.299 nan 8.150 nan 0.000 0.444 130 A N -0.787 122.100 122.820 0.111 0.000 1.908 130 A HA -0.046 4.278 4.320 0.007 0.000 0.218 130 A C 2.266 179.889 177.584 0.065 0.000 1.181 130 A CA 1.870 53.983 52.037 0.128 0.000 0.627 130 A CB -1.037 18.049 19.000 0.142 0.000 0.818 130 A HN 0.425 nan 8.150 nan 0.000 0.445 131 V N 0.777 120.715 119.914 0.041 0.000 2.332 131 V HA -0.280 3.844 4.120 0.007 0.000 0.248 131 V C 2.401 178.495 176.094 -0.001 0.000 1.055 131 V CA 2.255 64.558 62.300 0.005 0.000 1.038 131 V CB -0.781 31.048 31.823 0.009 0.000 0.651 131 V HN 0.639 nan 8.190 nan 0.000 0.450 132 N N -0.360 118.359 118.700 0.031 0.000 2.171 132 N HA -0.058 4.686 4.740 0.007 0.000 0.184 132 N C 1.856 177.428 175.510 0.103 0.000 1.021 132 N CA 1.208 54.290 53.050 0.053 0.000 0.854 132 N CB -0.056 38.470 38.487 0.065 0.000 0.994 132 N HN 0.369 nan 8.380 nan 0.000 0.426 133 L N 0.926 122.238 121.223 0.148 0.000 2.131 133 L HA -0.105 4.240 4.340 0.007 0.000 0.210 133 L C 2.359 179.338 176.870 0.182 0.000 1.092 133 L CA 0.764 55.779 54.840 0.291 0.000 0.759 133 L CB -0.303 41.983 42.059 0.379 0.000 0.903 133 L HN 0.129 nan 8.230 nan 0.000 0.435 134 A N -0.228 122.534 122.820 -0.098 0.000 2.121 134 A HA -0.140 4.184 4.320 0.007 0.000 0.218 134 A C 1.973 179.275 177.584 -0.471 0.000 1.154 134 A CA 1.096 52.757 52.037 -0.627 0.000 0.679 134 A CB -0.258 18.336 19.000 -0.676 0.000 0.795 134 A HN 0.379 nan 8.150 nan 0.000 0.458 135 K N 0.755 121.085 120.400 -0.116 0.000 2.417 135 K HA 0.087 4.411 4.320 0.007 0.000 0.196 135 K C 0.559 177.212 176.600 0.089 0.000 1.023 135 K CA 0.424 56.699 56.287 -0.020 0.000 1.122 135 K CB 0.193 32.694 32.500 0.002 0.000 0.850 135 K HN 0.543 nan 8.250 nan 0.000 0.521 136 S N 0.168 115.985 115.700 0.195 0.000 2.669 136 S HA 0.227 4.702 4.470 0.007 0.000 0.270 136 S C 1.028 175.807 174.600 0.298 0.000 1.225 136 S CA -0.775 57.596 58.200 0.284 0.000 0.991 136 S CB 2.096 65.603 63.200 0.512 0.000 0.987 136 S HN 0.145 nan 8.310 nan 0.000 0.552 137 R N -0.599 120.053 120.500 0.254 0.000 2.092 137 R HA -0.038 4.306 4.340 0.007 0.000 0.231 137 R C 2.061 178.554 176.300 0.321 0.000 1.119 137 R CA 1.464 57.698 56.100 0.224 0.000 0.970 137 R CB -0.422 29.968 30.300 0.151 0.000 0.864 137 R HN 0.888 nan 8.270 nan 0.000 0.440 138 W N 0.338 121.783 121.300 0.243 0.000 2.335 138 W HA -0.297 4.367 4.660 0.005 0.000 0.311 138 W C 1.707 178.358 176.519 0.221 0.000 1.213 138 W CA 1.631 59.129 57.345 0.254 0.000 1.274 138 W CB -0.862 28.823 29.460 0.375 0.000 1.148 138 W HN 0.139 nan 8.180 nan 0.000 0.498 139 Y N 1.848 122.170 120.300 0.036 0.000 2.181 139 Y HA -0.266 4.288 4.550 0.006 0.000 0.288 139 Y C 2.240 178.045 175.900 -0.157 0.000 1.146 139 Y CA 2.740 60.662 58.100 -0.297 0.000 1.164 139 Y CB -1.014 37.362 38.460 -0.139 0.000 0.982 139 Y HN -0.010 nan 8.280 nan 0.000 0.515 140 N N -0.107 118.669 118.700 0.127 0.000 2.104 140 N HA -0.208 4.536 4.740 0.007 0.000 0.190 140 N C 1.715 177.189 175.510 -0.060 0.000 1.024 140 N CA 1.898 54.973 53.050 0.042 0.000 0.853 140 N CB -0.228 38.324 38.487 0.109 0.000 1.008 140 N HN 0.507 nan 8.380 nan 0.000 0.424 141 Q N -1.057 118.729 119.800 -0.023 0.000 2.079 141 Q HA -0.007 4.337 4.340 0.007 0.000 0.200 141 Q C 0.216 176.162 176.000 -0.089 0.000 0.974 141 Q CA 1.430 57.221 55.803 -0.020 0.000 0.840 141 Q CB 0.183 28.959 28.738 0.064 0.000 0.898 141 Q HN 0.404 nan 8.270 nan 0.000 0.430 142 T N -3.041 111.397 114.554 -0.194 0.000 3.542 142 T HA 0.275 4.629 4.350 0.007 0.000 0.276 142 T C -2.506 171.924 174.700 -0.451 0.000 1.412 142 T CA -1.712 60.249 62.100 -0.233 0.000 1.664 142 T CB 1.003 69.802 68.868 -0.115 0.000 0.863 142 T HN -0.113 nan 8.240 nan 0.000 0.661 143 P HA -0.138 nan 4.420 nan 0.000 0.215 143 P C 1.319 178.270 177.300 -0.581 0.000 1.157 143 P CA 1.286 63.895 63.100 -0.818 0.000 0.874 143 P CB 0.169 31.510 31.700 -0.598 0.000 0.790 144 N N -0.323 118.177 118.700 -0.335 0.000 2.058 144 N HA -0.160 4.584 4.740 0.007 0.000 0.191 144 N C 1.975 177.358 175.510 -0.213 0.000 1.037 144 N CA 1.176 54.091 53.050 -0.225 0.000 0.848 144 N CB -0.946 37.447 38.487 -0.158 0.000 1.021 144 N HN 0.183 nan 8.380 nan 0.000 0.422 145 R N 0.779 121.163 120.500 -0.192 0.000 2.081 145 R HA 0.002 4.346 4.340 0.007 0.000 0.235 145 R C 1.979 178.196 176.300 -0.139 0.000 1.131 145 R CA 1.434 57.469 56.100 -0.109 0.000 0.960 145 R CB -0.256 30.028 30.300 -0.027 0.000 0.856 145 R HN 0.192 nan 8.270 nan 0.000 0.436 146 A N 1.112 123.690 122.820 -0.403 0.000 1.933 146 A HA -0.178 4.146 4.320 0.007 0.000 0.218 146 A C 2.077 179.528 177.584 -0.222 0.000 1.175 146 A CA 1.596 53.230 52.037 -0.672 0.000 0.628 146 A CB -0.415 17.710 19.000 -1.458 0.000 0.814 146 A HN 0.371 nan 8.150 nan 0.000 0.444 147 K N -0.601 119.703 120.400 -0.161 0.000 2.063 147 K HA -0.151 4.173 4.320 0.007 0.000 0.208 147 K C 2.387 179.002 176.600 0.025 0.000 1.048 147 K CA 1.597 57.910 56.287 0.043 0.000 0.928 147 K CB -0.151 32.343 32.500 -0.009 0.000 0.713 147 K HN 0.431 nan 8.250 nan 0.000 0.442 148 R N -0.133 120.333 120.500 -0.055 0.000 2.073 148 R HA -0.104 4.240 4.340 0.007 0.000 0.234 148 R C 2.263 178.627 176.300 0.107 0.000 1.134 148 R CA 1.452 57.497 56.100 -0.092 0.000 0.952 148 R CB -0.385 29.698 30.300 -0.362 0.000 0.850 148 R HN 0.052 nan 8.270 nan 0.000 0.433 149 V N 1.284 121.307 119.914 0.183 0.000 2.358 149 V HA -0.221 3.903 4.120 0.007 0.000 0.246 149 V C 2.215 178.450 176.094 0.235 0.000 1.047 149 V CA 1.646 64.093 62.300 0.245 0.000 1.035 149 V CB -0.348 31.731 31.823 0.426 0.000 0.658 149 V HN 0.235 nan 8.190 nan 0.000 0.452 150 I N 0.014 120.772 120.570 0.313 0.000 2.286 150 I HA -0.221 3.953 4.170 0.007 0.000 0.248 150 I C 2.498 178.752 176.117 0.228 0.000 1.115 150 I CA 1.709 63.226 61.300 0.363 0.000 1.392 150 I CB -0.594 37.601 38.000 0.325 0.000 1.065 150 I HN 0.287 nan 8.210 nan 0.000 0.418 151 T N -0.049 114.584 114.554 0.131 0.000 2.720 151 T HA -0.183 4.171 4.350 0.007 0.000 0.268 151 T C 1.911 176.627 174.700 0.027 0.000 1.037 151 T CA 2.051 64.196 62.100 0.075 0.000 1.144 151 T CB -0.457 68.439 68.868 0.045 0.000 0.864 151 T HN 0.407 nan 8.240 nan 0.000 0.444 152 T N 1.831 116.384 114.554 -0.003 0.000 2.684 152 T HA -0.075 4.279 4.350 0.007 0.000 0.267 152 T C 1.579 176.148 174.700 -0.217 0.000 1.036 152 T CA 1.104 63.105 62.100 -0.164 0.000 1.148 152 T CB -0.557 68.179 68.868 -0.220 0.000 0.863 152 T HN 0.253 nan 8.240 nan 0.000 0.436 153 F N 1.238 121.138 119.950 -0.083 0.000 2.216 153 F HA 0.089 4.619 4.527 0.005 0.000 0.300 153 F C 2.557 178.255 175.800 -0.170 0.000 1.085 153 F CA 0.470 58.396 58.000 -0.124 0.000 1.326 153 F CB -0.428 38.604 39.000 0.053 0.000 1.027 153 F HN 0.006 nan 8.300 nan 0.000 0.497 154 R N -0.194 120.389 120.500 0.139 0.000 2.075 154 R HA -0.107 4.237 4.340 0.007 0.000 0.226 154 R C 2.181 178.437 176.300 -0.073 0.000 1.114 154 R CA 1.927 58.088 56.100 0.101 0.000 0.972 154 R CB -0.274 30.102 30.300 0.127 0.000 0.869 154 R HN 0.389 nan 8.270 nan 0.000 0.437 155 T N -4.562 109.919 114.554 -0.122 0.000 3.039 155 T HA 0.207 4.561 4.350 0.007 0.000 0.250 155 T C 1.315 175.847 174.700 -0.280 0.000 1.052 155 T CA 0.621 62.624 62.100 -0.162 0.000 1.125 155 T CB 0.663 69.476 68.868 -0.091 0.000 0.908 155 T HN 0.371 nan 8.240 nan 0.000 0.473 156 G N 1.535 110.116 108.800 -0.366 0.000 2.141 156 G HA2 -0.176 3.788 3.960 0.007 0.000 0.242 156 G HA3 -0.176 3.788 3.960 0.007 0.000 0.242 156 G C 0.236 174.887 174.900 -0.415 0.000 0.982 156 G CA 0.686 45.523 45.100 -0.438 0.000 0.662 156 G HN 1.274 nan 8.290 nan 0.000 0.527 157 T N -4.150 110.189 114.554 -0.357 0.000 2.888 157 T HA 0.607 4.962 4.350 0.007 0.000 0.288 157 T C 0.332 174.856 174.700 -0.294 0.000 1.063 157 T CA -0.436 61.484 62.100 -0.300 0.000 1.010 157 T CB 1.494 70.298 68.868 -0.106 0.000 1.214 157 T HN 0.341 nan 8.240 nan 0.000 0.533 158 W N 0.087 121.390 121.300 0.006 0.000 3.239 158 W HA 0.270 4.933 4.660 0.006 0.000 0.368 158 W C 1.004 177.598 176.519 0.125 0.000 1.154 158 W CA -0.578 56.806 57.345 0.065 0.000 1.860 158 W CB 0.123 29.592 29.460 0.016 0.000 1.094 158 W HN 0.722 nan 8.180 nan 0.000 0.643 159 D N 1.159 121.698 120.400 0.232 0.000 2.149 159 D HA -0.255 4.390 4.640 0.007 0.000 0.194 159 D C 2.229 178.607 176.300 0.130 0.000 1.001 159 D CA 1.993 56.083 54.000 0.151 0.000 0.849 159 D CB -0.589 40.255 40.800 0.074 0.000 0.939 159 D HN 0.191 nan 8.370 nan 0.000 0.449 160 A N -0.756 122.135 122.820 0.118 0.000 2.125 160 A HA -0.164 4.160 4.320 0.007 0.000 0.219 160 A C 1.569 179.041 177.584 -0.186 0.000 1.156 160 A CA 0.991 53.003 52.037 -0.041 0.000 0.671 160 A CB -0.557 18.378 19.000 -0.107 0.000 0.794 160 A HN 0.304 nan 8.150 nan 0.000 0.459 161 Y N -1.020 119.338 120.300 0.096 0.000 2.524 161 Y HA 0.150 4.703 4.550 0.006 0.000 0.270 161 Y C 2.086 178.010 175.900 0.042 0.000 1.094 161 Y CA 0.852 58.995 58.100 0.072 0.000 1.276 161 Y CB 0.255 38.777 38.460 0.104 0.000 1.130 161 Y HN 0.155 nan 8.280 nan 0.000 0.536 162 K N 0.340 120.855 120.400 0.191 0.000 2.366 162 K HA -0.009 4.315 4.320 0.007 0.000 0.198 162 K C -0.174 176.460 176.600 0.057 0.000 1.044 162 K CA 0.606 56.959 56.287 0.110 0.000 0.973 162 K CB -0.100 32.464 32.500 0.108 0.000 0.767 162 K HN 0.235 nan 8.250 nan 0.000 0.475 163 N N 0.942 119.664 118.700 0.036 0.000 2.696 163 N HA 0.277 5.022 4.740 0.007 0.000 0.246 163 N C -1.387 174.113 175.510 -0.016 0.000 1.057 163 N CA -0.241 52.814 53.050 0.009 0.000 0.867 163 N CB 0.776 39.266 38.487 0.006 0.000 1.141 163 N HN -0.091 nan 8.380 nan 0.000 0.517 164 L N 0.000 121.214 121.223 -0.015 0.000 2.949 164 L HA 0.000 4.344 4.340 0.007 0.000 0.249 164 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 164 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502