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 3hh6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKN 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 0.000 175.766 176.300 -0.890 0.000 1.140 1 M CA 0.000 54.767 55.300 -0.888 0.000 0.988 1 M CB 0.000 31.666 32.600 -1.557 0.000 1.302 2 N N 1.949 120.201 118.700 -0.746 0.000 3.106 2 N HA 0.480 5.219 4.740 -0.001 0.000 0.253 2 N C -0.129 175.237 175.510 -0.240 0.000 1.506 2 N CA -0.745 52.116 53.050 -0.314 0.000 0.876 2 N CB 0.267 38.721 38.487 -0.055 0.000 1.452 2 N HN 0.535 nan 8.380 nan 0.000 0.542 3 I N -0.296 120.254 120.570 -0.032 0.000 2.264 3 I HA 0.014 4.183 4.170 -0.001 0.000 0.248 3 I C 1.094 177.077 176.117 -0.223 0.000 1.111 3 I CA 1.387 62.612 61.300 -0.125 0.000 1.382 3 I CB -0.512 37.378 38.000 -0.182 0.000 1.060 3 I HN 0.601 nan 8.210 nan 0.000 0.418 4 F N 1.020 120.904 119.950 -0.111 0.000 2.102 4 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 4 F C 2.520 178.373 175.800 0.089 0.000 1.105 4 F CA 1.903 59.892 58.000 -0.019 0.000 1.239 4 F CB -0.746 38.221 39.000 -0.054 0.000 0.991 4 F HN 0.102 nan 8.300 nan 0.000 0.474 5 E N -0.138 120.128 120.200 0.110 0.000 2.110 5 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 5 E C 2.211 178.749 176.600 -0.103 0.000 0.988 5 E CA 1.307 57.694 56.400 -0.020 0.000 0.804 5 E CB -0.298 29.317 29.700 -0.141 0.000 0.745 5 E HN 0.431 nan 8.360 nan 0.000 0.458 6 M N 0.705 120.159 119.600 -0.243 0.000 2.067 6 M HA -0.191 4.288 4.480 -0.001 0.000 0.260 6 M C 2.144 178.360 176.300 -0.141 0.000 1.069 6 M CA 1.549 56.624 55.300 -0.375 0.000 1.117 6 M CB -0.013 32.305 32.600 -0.470 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.311 120.857 121.223 -0.092 0.000 2.141 7 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 7 L C 2.615 179.422 176.870 -0.105 0.000 1.094 7 L CA 0.861 55.641 54.840 -0.100 0.000 0.763 7 L CB -0.566 41.365 42.059 -0.213 0.000 0.908 7 L HN 0.324 nan 8.230 nan 0.000 0.437 8 R N 0.945 121.412 120.500 -0.054 0.000 2.081 8 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 8 R C 1.989 178.247 176.300 -0.070 0.000 1.131 8 R CA 1.687 57.695 56.100 -0.153 0.000 0.960 8 R CB -0.595 29.670 30.300 -0.058 0.000 0.856 8 R HN 0.270 nan 8.270 nan 0.000 0.436 9 I N 0.482 121.054 120.570 0.004 0.000 2.179 9 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 9 I C 1.499 177.659 176.117 0.071 0.000 1.088 9 I CA 1.689 63.026 61.300 0.062 0.000 1.357 9 I CB -0.328 37.777 38.000 0.175 0.000 1.051 9 I HN 0.188 nan 8.210 nan 0.000 0.409 10 D N 0.292 120.756 120.400 0.106 0.000 2.183 10 D HA -0.122 4.518 4.640 -0.001 0.000 0.203 10 D C 2.045 178.386 176.300 0.068 0.000 0.969 10 D CA 1.032 55.101 54.000 0.114 0.000 0.842 10 D CB -0.048 40.852 40.800 0.168 0.000 0.957 10 D HN 0.352 nan 8.370 nan 0.000 0.484 11 E N -0.063 120.149 120.200 0.020 0.000 2.389 11 E HA 0.228 4.577 4.350 -0.001 0.000 0.199 11 E C 1.343 177.943 176.600 -0.000 0.000 0.978 11 E CA 0.411 56.838 56.400 0.046 0.000 0.912 11 E CB 0.821 30.549 29.700 0.047 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.660 110.426 108.800 -0.056 0.000 2.750 12 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.228 12 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.228 12 G C -0.920 173.914 174.900 -0.111 0.000 1.367 12 G CA -0.108 44.939 45.100 -0.088 0.000 0.871 12 G HN 0.182 nan 8.290 nan 0.000 0.560 13 L N -0.136 121.019 121.223 -0.113 0.000 2.441 13 L HA 0.865 5.204 4.340 -0.001 0.000 0.270 13 L C -0.137 176.676 176.870 -0.096 0.000 0.973 13 L CA -0.613 54.175 54.840 -0.087 0.000 0.842 13 L CB 1.697 43.712 42.059 -0.073 0.000 1.239 13 L HN 0.804 nan 8.230 nan 0.000 0.406 14 R N 5.172 125.633 120.500 -0.065 0.000 2.575 14 R HA 0.505 4.845 4.340 -0.001 0.000 0.293 14 R C 0.013 176.362 176.300 0.081 0.000 0.983 14 R CA -0.694 55.368 56.100 -0.064 0.000 0.887 14 R CB 1.955 32.069 30.300 -0.310 0.000 1.184 14 R HN 0.711 nan 8.270 nan 0.000 0.445 15 L N 1.261 122.520 121.223 0.060 0.000 2.592 15 L HA 0.235 4.574 4.340 -0.001 0.000 0.227 15 L C 0.637 177.563 176.870 0.093 0.000 1.127 15 L CA 0.520 55.404 54.840 0.074 0.000 0.884 15 L CB 0.019 42.102 42.059 0.040 0.000 1.065 15 L HN 0.373 nan 8.230 nan 0.000 0.457 16 K N 0.901 121.374 120.400 0.122 0.000 2.259 16 K HA 0.435 4.754 4.320 -0.001 0.000 0.249 16 K C -0.198 176.532 176.600 0.215 0.000 0.942 16 K CA -0.801 55.562 56.287 0.127 0.000 0.816 16 K CB 1.875 34.431 32.500 0.094 0.000 1.155 16 K HN -0.144 nan 8.250 nan 0.000 0.428 17 I N 4.813 125.476 120.570 0.154 0.000 2.826 17 I HA -0.105 4.064 4.170 -0.001 0.000 0.295 17 I C -0.219 176.058 176.117 0.267 0.000 1.213 17 I CA 0.549 61.941 61.300 0.153 0.000 1.436 17 I CB -0.298 37.730 38.000 0.047 0.000 1.348 17 I HN 0.564 nan 8.210 nan 0.000 0.570 18 Y N 4.362 124.761 120.300 0.165 0.000 2.638 18 Y HA 0.666 5.215 4.550 -0.001 0.000 0.339 18 Y C -1.050 174.953 175.900 0.172 0.000 1.084 18 Y CA -1.664 56.526 58.100 0.151 0.000 1.068 18 Y CB 0.884 39.398 38.460 0.091 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.480 19 K N 2.147 122.669 120.400 0.203 0.000 2.156 19 K HA 0.217 4.536 4.320 -0.001 0.000 0.271 19 K C -0.807 175.863 176.600 0.118 0.000 0.995 19 K CA -0.826 55.465 56.287 0.007 0.000 0.890 19 K CB 0.985 33.433 32.500 -0.086 0.000 1.073 19 K HN 0.826 nan 8.250 nan 0.000 0.454 20 D N 0.580 120.982 120.400 0.004 0.000 2.398 20 D HA -0.080 4.559 4.640 -0.001 0.000 0.264 20 D C 1.135 177.460 176.300 0.042 0.000 1.263 20 D CA -0.177 53.885 54.000 0.104 0.000 1.037 20 D CB -0.004 40.845 40.800 0.081 0.000 1.101 20 D HN 0.561 nan 8.370 nan 0.000 0.551 21 T N -3.308 111.280 114.554 0.056 0.000 2.962 21 T HA -0.111 4.239 4.350 -0.001 0.000 0.270 21 T C 1.031 175.688 174.700 -0.071 0.000 1.088 21 T CA 0.812 62.919 62.100 0.012 0.000 1.127 21 T CB -0.214 68.681 68.868 0.046 0.000 0.883 21 T HN 0.378 nan 8.240 nan 0.000 0.493 22 E N 0.821 120.928 120.200 -0.156 0.000 2.474 22 E HA 0.263 4.612 4.350 -0.001 0.000 0.195 22 E C 1.552 177.780 176.600 -0.619 0.000 1.039 22 E CA 0.504 56.679 56.400 -0.375 0.000 0.881 22 E CB 0.209 29.633 29.700 -0.460 0.000 0.970 22 E HN 0.731 nan 8.360 nan 0.000 0.486 23 G N 1.190 109.746 108.800 -0.406 0.000 2.141 23 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.242 23 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.242 23 G C -0.325 174.338 174.900 -0.396 0.000 0.982 23 G CA -0.086 44.791 45.100 -0.371 0.000 0.662 23 G HN 0.133 nan 8.290 nan 0.000 0.527 24 Y N -0.091 120.097 120.300 -0.187 0.000 2.323 24 Y HA 0.629 5.179 4.550 -0.001 0.000 0.331 24 Y C 0.754 176.508 175.900 -0.242 0.000 1.092 24 Y CA -2.103 55.862 58.100 -0.225 0.000 1.150 24 Y CB 0.465 38.856 38.460 -0.116 0.000 1.200 24 Y HN 0.168 nan 8.280 nan 0.000 0.472 25 Y N 1.541 121.888 120.300 0.078 0.000 2.620 25 Y HA 0.253 4.802 4.550 -0.002 0.000 0.330 25 Y C 0.731 176.550 175.900 -0.135 0.000 1.186 25 Y CA 0.322 58.394 58.100 -0.047 0.000 1.467 25 Y CB 0.133 38.583 38.460 -0.017 0.000 1.262 25 Y HN 0.510 nan 8.280 nan 0.000 0.550 26 T N 4.435 118.895 114.554 -0.155 0.000 2.843 26 T HA 0.698 5.047 4.350 -0.001 0.000 0.302 26 T C -1.248 173.197 174.700 -0.425 0.000 1.232 26 T CA -0.713 61.166 62.100 -0.368 0.000 1.009 26 T CB 2.024 70.496 68.868 -0.661 0.000 1.254 26 T HN 0.530 nan 8.240 nan 0.000 0.504 27 I N -0.328 120.177 120.570 -0.108 0.000 3.102 27 I HA 0.593 4.762 4.170 -0.001 0.000 0.310 27 I C 0.565 176.873 176.117 0.319 0.000 1.246 27 I CA 0.327 61.726 61.300 0.165 0.000 0.979 27 I CB 1.687 39.774 38.000 0.145 0.000 1.267 27 I HN 0.922 nan 8.210 nan 0.000 0.451 28 G N 4.385 113.383 108.800 0.330 0.000 2.531 28 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.274 28 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.274 28 G C -0.139 174.879 174.900 0.197 0.000 1.159 28 G CA 0.255 45.482 45.100 0.211 0.000 0.969 28 G HN 0.717 nan 8.290 nan 0.000 0.554 29 I N 2.767 123.405 120.570 0.114 0.000 2.325 29 I HA 0.467 4.636 4.170 -0.001 0.000 0.285 29 I C 1.425 177.673 176.117 0.220 0.000 1.128 29 I CA 0.711 61.983 61.300 -0.046 0.000 1.261 29 I CB 0.143 37.767 38.000 -0.627 0.000 1.529 29 I HN 1.805 nan 8.210 nan 0.000 0.557 30 G N 2.764 111.774 108.800 0.349 0.000 2.249 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.273 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.273 30 G C 0.173 175.255 174.900 0.303 0.000 1.036 30 G CA 0.053 45.398 45.100 0.409 0.000 0.824 30 G HN 0.762 nan 8.290 nan 0.000 0.504 31 H N -0.307 118.866 119.070 0.171 0.000 3.004 31 H HA 0.493 5.048 4.556 -0.001 0.000 0.267 31 H C 0.739 176.059 175.328 -0.014 0.000 1.165 31 H CA -0.789 55.297 56.048 0.064 0.000 1.450 31 H CB 0.287 30.104 29.762 0.091 0.000 1.488 31 H HN 0.355 nan 8.280 nan 0.000 0.478 32 L N 5.640 126.618 121.223 -0.410 0.000 2.462 32 L HA 0.038 4.377 4.340 -0.001 0.000 0.272 32 L C -0.065 176.595 176.870 -0.350 0.000 1.166 32 L CA 0.520 55.182 54.840 -0.296 0.000 0.880 32 L CB 0.240 42.155 42.059 -0.241 0.000 1.142 32 L HN 0.855 nan 8.230 nan 0.000 0.473 33 L N 3.081 124.231 121.223 -0.121 0.000 2.200 33 L HA 0.242 4.581 4.340 -0.001 0.000 0.200 33 L C 0.828 177.672 176.870 -0.043 0.000 1.072 33 L CA 0.796 55.620 54.840 -0.027 0.000 0.787 33 L CB -0.078 42.015 42.059 0.057 0.000 0.957 33 L HN 0.807 nan 8.230 nan 0.000 0.459 34 T N -1.999 112.533 114.554 -0.037 0.000 2.827 34 T HA 0.180 4.530 4.350 -0.001 0.000 0.328 34 T C -0.495 174.124 174.700 -0.136 0.000 1.598 34 T CA -0.652 61.409 62.100 -0.065 0.000 1.043 34 T CB 1.433 70.306 68.868 0.009 0.000 1.447 34 T HN -0.018 nan 8.240 nan 0.000 0.491 35 K N 1.017 121.251 120.400 -0.276 0.000 2.404 35 K HA 0.212 4.531 4.320 -0.001 0.000 0.194 35 K C 0.868 177.408 176.600 -0.100 0.000 1.023 35 K CA -0.079 55.912 56.287 -0.494 0.000 1.094 35 K CB 0.318 32.379 32.500 -0.732 0.000 0.841 35 K HN 0.442 nan 8.250 nan 0.000 0.523 36 S N 2.201 117.899 115.700 -0.003 0.000 2.560 36 S HA 0.062 4.531 4.470 -0.001 0.000 0.284 36 S C -1.501 173.202 174.600 0.171 0.000 1.327 36 S CA -1.340 56.905 58.200 0.075 0.000 1.055 36 S CB 0.663 63.903 63.200 0.067 0.000 0.868 36 S HN 0.056 nan 8.310 nan 0.000 0.506 37 P HA 0.038 nan 4.420 nan 0.000 0.242 37 P C 0.127 177.608 177.300 0.301 0.000 1.197 37 P CA 0.159 63.368 63.100 0.183 0.000 0.765 37 P CB -0.073 31.690 31.700 0.105 0.000 0.936 38 S N 0.551 116.385 115.700 0.223 0.000 2.448 38 S HA 0.143 4.612 4.470 -0.001 0.000 0.279 38 S C 1.115 175.743 174.600 0.047 0.000 1.195 38 S CA -0.721 57.560 58.200 0.135 0.000 1.051 38 S CB -0.044 63.192 63.200 0.060 0.000 0.948 38 S HN -0.123 nan 8.310 nan 0.000 0.493 39 L N 6.247 127.412 121.223 -0.097 0.000 2.083 39 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 39 L C 1.876 178.578 176.870 -0.281 0.000 1.083 39 L CA 1.852 56.391 54.840 -0.502 0.000 0.752 39 L CB -0.916 40.915 42.059 -0.381 0.000 0.899 39 L HN 0.654 nan 8.230 nan 0.000 0.433 40 N N 0.291 118.913 118.700 -0.129 0.000 2.104 40 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 40 N C 1.854 177.322 175.510 -0.070 0.000 1.024 40 N CA 1.622 54.622 53.050 -0.083 0.000 0.853 40 N CB -0.500 37.962 38.487 -0.042 0.000 1.008 40 N HN 0.534 nan 8.380 nan 0.000 0.424 41 A N 0.861 123.651 122.820 -0.050 0.000 1.902 41 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 41 A C 2.364 179.925 177.584 -0.038 0.000 1.181 41 A CA 1.930 53.951 52.037 -0.026 0.000 0.623 41 A CB -0.810 18.193 19.000 0.006 0.000 0.818 41 A HN 0.323 nan 8.150 nan 0.000 0.443 42 A N -0.462 122.308 122.820 -0.084 0.000 1.902 42 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 42 A C 2.174 179.707 177.584 -0.086 0.000 1.181 42 A CA 1.884 53.867 52.037 -0.090 0.000 0.623 42 A CB -0.410 18.442 19.000 -0.246 0.000 0.818 42 A HN 0.371 nan 8.150 nan 0.000 0.443 43 K N 0.190 120.517 120.400 -0.121 0.000 2.147 43 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 43 K C 2.190 178.766 176.600 -0.040 0.000 1.049 43 K CA 1.506 57.745 56.287 -0.079 0.000 0.936 43 K CB -0.264 32.183 32.500 -0.088 0.000 0.722 43 K HN 0.452 nan 8.250 nan 0.000 0.446 44 S N 1.285 116.964 115.700 -0.035 0.000 2.356 44 S HA -0.096 4.373 4.470 -0.001 0.000 0.223 44 S C 1.617 176.214 174.600 -0.007 0.000 1.032 44 S CA 1.022 59.211 58.200 -0.018 0.000 1.005 44 S CB -0.110 63.080 63.200 -0.017 0.000 0.867 44 S HN 0.336 nan 8.310 nan 0.000 0.449 45 E N 1.016 121.215 120.200 -0.002 0.000 2.085 45 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 45 E C 2.111 178.731 176.600 0.034 0.000 0.994 45 E CA 0.632 57.043 56.400 0.019 0.000 0.801 45 E CB -0.536 29.178 29.700 0.025 0.000 0.743 45 E HN 0.339 nan 8.360 nan 0.000 0.453 46 L N 1.916 123.153 121.223 0.024 0.000 2.017 46 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 46 L C 1.539 178.412 176.870 0.005 0.000 1.073 46 L CA 1.961 56.815 54.840 0.024 0.000 0.745 46 L CB -0.599 41.468 42.059 0.014 0.000 0.894 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 D N -0.254 120.146 120.400 -0.001 0.000 2.123 47 D HA -0.248 4.391 4.640 -0.001 0.000 0.196 47 D C 2.138 178.437 176.300 -0.002 0.000 0.992 47 D CA 1.584 55.582 54.000 -0.004 0.000 0.833 47 D CB -0.131 40.665 40.800 -0.006 0.000 0.954 47 D HN 0.427 nan 8.370 nan 0.000 0.455 48 K N 0.585 120.987 120.400 0.003 0.000 2.057 48 K HA -0.083 4.237 4.320 -0.001 0.000 0.207 48 K C 1.972 178.575 176.600 0.005 0.000 1.049 48 K CA 1.336 57.626 56.287 0.005 0.000 0.931 48 K CB -0.039 32.467 32.500 0.009 0.000 0.714 48 K HN 0.040 nan 8.250 nan 0.000 0.440 49 A N 1.025 123.849 122.820 0.007 0.000 1.930 49 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 49 A C 1.962 179.526 177.584 -0.033 0.000 1.175 49 A CA 1.136 53.166 52.037 -0.010 0.000 0.627 49 A CB -0.295 18.690 19.000 -0.025 0.000 0.815 49 A HN 0.306 nan 8.150 nan 0.000 0.443 50 I N -1.508 119.046 120.570 -0.028 0.000 2.703 50 I HA 0.097 4.266 4.170 -0.001 0.000 0.259 50 I C 1.828 177.937 176.117 -0.012 0.000 1.151 50 I CA 1.412 62.697 61.300 -0.024 0.000 1.470 50 I CB -1.452 36.537 38.000 -0.019 0.000 1.112 50 I HN 0.523 nan 8.210 nan 0.000 0.437 51 G N 2.684 111.479 108.800 -0.008 0.000 2.132 51 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.228 51 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.228 51 G C 0.334 175.232 174.900 -0.004 0.000 1.000 51 G CA 0.406 45.504 45.100 -0.005 0.000 0.693 51 G HN 0.600 nan 8.290 nan 0.000 0.515 52 R N -1.959 118.539 120.500 -0.004 0.000 2.752 52 R HA 0.600 4.940 4.340 -0.001 0.000 0.271 52 R C -1.015 175.282 176.300 -0.004 0.000 1.026 52 R CA -1.113 54.985 56.100 -0.003 0.000 0.901 52 R CB 0.378 30.676 30.300 -0.002 0.000 1.243 52 R HN 0.010 nan 8.270 nan 0.000 0.463 53 N N 1.036 119.734 118.700 -0.004 0.000 2.402 53 N HA 0.032 4.771 4.740 -0.001 0.000 0.259 53 N C 0.166 175.674 175.510 -0.004 0.000 1.167 53 N CA 0.292 53.339 53.050 -0.005 0.000 0.949 53 N CB 1.242 39.726 38.487 -0.004 0.000 1.212 53 N HN 0.725 nan 8.380 nan 0.000 0.493 54 T N -0.142 114.409 114.554 -0.005 0.000 2.990 54 T HA 0.099 4.448 4.350 -0.001 0.000 0.250 54 T C 1.044 175.743 174.700 -0.003 0.000 1.041 54 T CA 0.294 62.393 62.100 -0.002 0.000 1.010 54 T CB -0.210 68.658 68.868 -0.000 0.000 1.003 54 T HN 0.690 nan 8.240 nan 0.000 0.499 55 N N 0.827 119.522 118.700 -0.009 0.000 2.922 55 N HA -0.280 4.459 4.740 -0.001 0.000 0.224 55 N C 1.003 176.503 175.510 -0.016 0.000 0.833 55 N CA 1.375 54.417 53.050 -0.013 0.000 1.103 55 N CB -1.362 37.120 38.487 -0.009 0.000 1.000 55 N HN 0.841 nan 8.380 nan 0.000 0.621 56 G N -1.734 107.063 108.800 -0.006 0.000 2.870 56 G HA2 0.095 4.054 3.960 -0.001 0.000 0.216 56 G HA3 0.095 4.054 3.960 -0.001 0.000 0.216 56 G C -0.605 174.309 174.900 0.024 0.000 0.973 56 G CA 0.126 45.226 45.100 0.000 0.000 0.807 56 G HN 0.358 nan 8.290 nan 0.000 0.573 57 V N 2.514 122.441 119.914 0.022 0.000 2.656 57 V HA 0.795 4.914 4.120 -0.001 0.000 0.307 57 V C 0.292 176.402 176.094 0.026 0.000 1.051 57 V CA -0.711 61.608 62.300 0.031 0.000 0.893 57 V CB 1.790 33.628 31.823 0.025 0.000 0.999 57 V HN 0.605 nan 8.190 nan 0.000 0.426 58 I N 0.981 121.571 120.570 0.033 0.000 3.170 58 I HA 0.875 5.044 4.170 -0.001 0.000 0.312 58 I C 0.313 176.445 176.117 0.026 0.000 1.085 58 I CA -0.629 60.686 61.300 0.026 0.000 0.999 58 I CB 2.496 40.512 38.000 0.027 0.000 1.233 58 I HN 0.650 nan 8.210 nan 0.000 0.467 59 T N -1.081 113.485 114.554 0.020 0.000 2.847 59 T HA 0.277 4.626 4.350 -0.001 0.000 0.279 59 T C 0.792 175.506 174.700 0.024 0.000 0.984 59 T CA -0.476 61.635 62.100 0.019 0.000 0.988 59 T CB 1.725 70.601 68.868 0.014 0.000 1.040 59 T HN 0.898 nan 8.240 nan 0.000 0.528 60 K N 0.187 120.599 120.400 0.020 0.000 2.063 60 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 60 K C 1.454 178.074 176.600 0.032 0.000 1.048 60 K CA 1.936 58.237 56.287 0.024 0.000 0.928 60 K CB -0.349 32.160 32.500 0.015 0.000 0.713 60 K HN 0.614 nan 8.250 nan 0.000 0.442 61 D N 0.690 121.105 120.400 0.025 0.000 2.117 61 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 61 D C 1.710 178.032 176.300 0.036 0.000 0.987 61 D CA 1.215 55.232 54.000 0.028 0.000 0.829 61 D CB -0.066 40.744 40.800 0.017 0.000 0.961 61 D HN 0.381 nan 8.370 nan 0.000 0.460 62 E N 0.390 120.607 120.200 0.028 0.000 2.077 62 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 62 E C 2.100 178.722 176.600 0.037 0.000 0.989 62 E CA 0.973 57.387 56.400 0.023 0.000 0.800 62 E CB -0.049 29.659 29.700 0.012 0.000 0.746 62 E HN 0.202 nan 8.360 nan 0.000 0.452 63 A N 1.395 124.245 122.820 0.051 0.000 1.902 63 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 63 A C 1.901 179.568 177.584 0.139 0.000 1.181 63 A CA 1.548 53.631 52.037 0.077 0.000 0.623 63 A CB -0.408 18.632 19.000 0.067 0.000 0.818 63 A HN 0.168 nan 8.150 nan 0.000 0.443 64 E N -0.657 119.626 120.200 0.138 0.000 2.150 64 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 64 E C 2.034 178.765 176.600 0.219 0.000 0.985 64 E CA 1.178 57.712 56.400 0.224 0.000 0.814 64 E CB -0.077 29.716 29.700 0.154 0.000 0.752 64 E HN 0.680 nan 8.360 nan 0.000 0.466 65 K N 1.096 121.571 120.400 0.126 0.000 2.025 65 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 65 K C 2.077 178.743 176.600 0.110 0.000 1.049 65 K CA 0.822 57.164 56.287 0.093 0.000 0.933 65 K CB 0.003 32.529 32.500 0.044 0.000 0.714 65 K HN 0.059 nan 8.250 nan 0.000 0.438 66 L N 0.281 121.556 121.223 0.087 0.000 2.079 66 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 66 L C 2.456 179.482 176.870 0.261 0.000 1.081 66 L CA 1.002 55.873 54.840 0.052 0.000 0.752 66 L CB -0.544 41.420 42.059 -0.159 0.000 0.896 66 L HN 0.225 nan 8.230 nan 0.000 0.433 67 F N 1.477 121.529 119.950 0.171 0.000 2.102 67 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 67 F C 2.480 178.468 175.800 0.314 0.000 1.105 67 F CA 1.645 59.815 58.000 0.284 0.000 1.239 67 F CB -0.583 38.572 39.000 0.258 0.000 0.991 67 F HN 0.110 nan 8.300 nan 0.000 0.474 68 N N 0.570 119.412 118.700 0.236 0.000 2.166 68 N HA -0.193 4.546 4.740 -0.001 0.000 0.186 68 N C 1.824 177.407 175.510 0.123 0.000 1.019 68 N CA 1.598 54.757 53.050 0.181 0.000 0.856 68 N CB -0.326 38.244 38.487 0.138 0.000 0.993 68 N HN 0.520 nan 8.380 nan 0.000 0.426 69 Q N -0.183 119.690 119.800 0.121 0.000 2.084 69 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 69 Q C 1.133 177.191 176.000 0.096 0.000 0.978 69 Q CA 1.385 57.243 55.803 0.092 0.000 0.844 69 Q CB -0.034 28.752 28.738 0.080 0.000 0.898 69 Q HN 0.398 nan 8.270 nan 0.000 0.426 70 D N -0.171 120.326 120.400 0.161 0.000 2.149 70 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 70 D C 1.985 178.374 176.300 0.149 0.000 0.972 70 D CA 0.762 54.849 54.000 0.146 0.000 0.835 70 D CB -0.087 40.854 40.800 0.235 0.000 0.966 70 D HN 0.035 nan 8.370 nan 0.000 0.476 71 V N 1.186 121.160 119.914 0.101 0.000 2.295 71 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 71 V C 2.145 178.207 176.094 -0.053 0.000 1.049 71 V CA 1.694 63.947 62.300 -0.079 0.000 1.024 71 V CB -0.396 31.049 31.823 -0.630 0.000 0.648 71 V HN 0.080 nan 8.190 nan 0.000 0.447 72 D N 0.284 120.676 120.400 -0.013 0.000 2.104 72 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 72 D C 2.166 178.461 176.300 -0.010 0.000 0.994 72 D CA 1.690 55.693 54.000 0.003 0.000 0.830 72 D CB -0.163 40.656 40.800 0.032 0.000 0.959 72 D HN 0.375 nan 8.370 nan 0.000 0.452 73 A N 0.477 123.297 122.820 -0.001 0.000 1.933 73 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 73 A C 2.352 179.913 177.584 -0.038 0.000 1.175 73 A CA 2.317 54.342 52.037 -0.019 0.000 0.628 73 A CB -0.871 18.118 19.000 -0.018 0.000 0.814 73 A HN 0.294 nan 8.150 nan 0.000 0.444 74 A N -0.520 122.286 122.820 -0.024 0.000 1.877 74 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 74 A C 2.239 179.774 177.584 -0.083 0.000 1.186 74 A CA 1.816 53.836 52.037 -0.029 0.000 0.620 74 A CB -0.975 18.060 19.000 0.058 0.000 0.822 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 V N 0.033 119.890 119.914 -0.094 0.000 2.295 75 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 75 V C 2.629 178.622 176.094 -0.169 0.000 1.049 75 V CA 2.320 64.519 62.300 -0.169 0.000 1.024 75 V CB -0.849 30.913 31.823 -0.103 0.000 0.648 75 V HN 0.526 nan 8.190 nan 0.000 0.447 76 R N 0.112 120.554 120.500 -0.096 0.000 2.120 76 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 76 R C 2.440 178.691 176.300 -0.082 0.000 1.123 76 R CA 1.305 57.360 56.100 -0.076 0.000 0.975 76 R CB -0.736 29.539 30.300 -0.042 0.000 0.866 76 R HN 0.607 nan 8.270 nan 0.000 0.446 77 G N 1.189 109.939 108.800 -0.084 0.000 2.404 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.215 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.215 77 G C 1.433 176.275 174.900 -0.096 0.000 1.174 77 G CA 0.496 45.549 45.100 -0.077 0.000 0.780 77 G HN 0.142 nan 8.290 nan 0.000 0.537 78 I N 0.504 120.984 120.570 -0.149 0.000 2.163 78 I HA -0.179 3.990 4.170 -0.001 0.000 0.243 78 I C 2.638 178.656 176.117 -0.166 0.000 1.085 78 I CA 0.935 62.119 61.300 -0.193 0.000 1.347 78 I CB -0.184 37.582 38.000 -0.390 0.000 1.044 78 I HN 0.115 nan 8.210 nan 0.000 0.408 79 L N -0.086 121.027 121.223 -0.182 0.000 2.275 79 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 79 L C 2.292 179.130 176.870 -0.053 0.000 1.119 79 L CA 0.995 55.771 54.840 -0.107 0.000 0.790 79 L CB -0.442 41.562 42.059 -0.093 0.000 0.919 79 L HN 0.189 nan 8.230 nan 0.000 0.443 80 R N -0.591 119.877 120.500 -0.053 0.000 2.317 80 R HA 0.071 4.410 4.340 -0.001 0.000 0.208 80 R C 0.560 176.845 176.300 -0.025 0.000 0.914 80 R CA -0.134 55.947 56.100 -0.032 0.000 1.060 80 R CB 0.012 30.294 30.300 -0.030 0.000 1.015 80 R HN 0.209 nan 8.270 nan 0.000 0.498 81 N N 0.669 119.351 118.700 -0.030 0.000 2.422 81 N HA 0.111 4.851 4.740 -0.001 0.000 0.266 81 N C 0.392 175.899 175.510 -0.006 0.000 1.007 81 N CA 0.047 53.085 53.050 -0.019 0.000 0.941 81 N CB 1.756 40.228 38.487 -0.024 0.000 1.115 81 N HN 0.017 nan 8.380 nan 0.000 0.492 82 A N 4.458 127.277 122.820 -0.001 0.000 2.019 82 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 82 A C 1.921 179.512 177.584 0.012 0.000 1.164 82 A CA 1.338 53.379 52.037 0.006 0.000 0.644 82 A CB -0.007 18.996 19.000 0.004 0.000 0.805 82 A HN 0.768 nan 8.150 nan 0.000 0.449 83 K N -0.667 119.741 120.400 0.012 0.000 2.098 83 K HA 0.201 4.520 4.320 -0.001 0.000 0.203 83 K C 1.703 178.320 176.600 0.028 0.000 1.051 83 K CA 0.843 57.142 56.287 0.019 0.000 0.957 83 K CB -0.158 32.353 32.500 0.019 0.000 0.738 83 K HN 0.427 nan 8.250 nan 0.000 0.447 84 L N 0.902 122.139 121.223 0.024 0.000 2.162 84 L HA -0.035 4.304 4.340 -0.001 0.000 0.205 84 L C 2.512 179.424 176.870 0.070 0.000 1.086 84 L CA 0.867 55.729 54.840 0.038 0.000 0.778 84 L CB -0.310 41.752 42.059 0.006 0.000 0.928 84 L HN 0.112 nan 8.230 nan 0.000 0.446 85 K N 0.694 121.121 120.400 0.045 0.000 2.009 85 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 85 K C -0.515 176.158 176.600 0.122 0.000 1.049 85 K CA 1.709 58.042 56.287 0.076 0.000 0.929 85 K CB -0.797 31.726 32.500 0.038 0.000 0.714 85 K HN 0.171 nan 8.250 nan 0.000 0.440 86 P HA -0.117 nan 4.420 nan 0.000 0.217 86 P C 1.506 178.857 177.300 0.086 0.000 1.150 86 P CA 1.060 64.203 63.100 0.073 0.000 0.832 86 P CB -0.033 31.693 31.700 0.044 0.000 0.787 87 V N -0.975 118.996 119.914 0.096 0.000 2.307 87 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 87 V C 2.566 178.750 176.094 0.149 0.000 1.045 87 V CA 1.644 64.004 62.300 0.100 0.000 1.024 87 V CB -1.619 30.253 31.823 0.081 0.000 0.651 87 V HN -0.032 nan 8.190 nan 0.000 0.449 88 Y N 1.655 121.988 120.300 0.055 0.000 2.128 88 Y HA -0.287 4.262 4.550 -0.003 0.000 0.284 88 Y C 2.394 178.329 175.900 0.058 0.000 1.154 88 Y CA 2.153 60.291 58.100 0.063 0.000 1.149 88 Y CB -0.364 38.123 38.460 0.045 0.000 0.976 88 Y HN 0.308 nan 8.280 nan 0.000 0.505 89 D N -0.756 119.739 120.400 0.159 0.000 2.182 89 D HA -0.178 4.461 4.640 -0.001 0.000 0.201 89 D C 2.394 178.698 176.300 0.007 0.000 0.986 89 D CA 1.637 55.676 54.000 0.066 0.000 0.847 89 D CB -0.502 40.355 40.800 0.095 0.000 0.942 89 D HN 0.500 nan 8.370 nan 0.000 0.467 90 S N -0.525 115.193 115.700 0.030 0.000 2.489 90 S HA -0.015 4.454 4.470 -0.001 0.000 0.228 90 S C 1.028 175.658 174.600 0.049 0.000 0.995 90 S CA -0.038 58.184 58.200 0.037 0.000 0.934 90 S CB -0.196 63.032 63.200 0.046 0.000 0.771 90 S HN 0.104 nan 8.310 nan 0.000 0.522 91 L N 2.994 124.221 121.223 0.007 0.000 2.399 91 L HA 0.363 4.702 4.340 -0.001 0.000 0.266 91 L C 0.573 177.403 176.870 -0.067 0.000 1.114 91 L CA -0.936 53.915 54.840 0.018 0.000 0.804 91 L CB 0.517 42.566 42.059 -0.017 0.000 1.146 91 L HN 0.381 nan 8.230 nan 0.000 0.451 92 D N 1.256 121.624 120.400 -0.053 0.000 2.371 92 D HA 0.049 4.688 4.640 -0.001 0.000 0.242 92 D C 0.759 176.965 176.300 -0.157 0.000 1.218 92 D CA -0.120 53.822 54.000 -0.096 0.000 0.945 92 D CB 1.411 42.151 40.800 -0.099 0.000 1.137 92 D HN 0.581 nan 8.370 nan 0.000 0.464 93 A N 0.906 123.649 122.820 -0.128 0.000 1.972 93 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 93 A C 2.336 179.828 177.584 -0.154 0.000 1.169 93 A CA 1.278 53.247 52.037 -0.113 0.000 0.635 93 A CB -0.746 18.235 19.000 -0.033 0.000 0.810 93 A HN 0.447 nan 8.150 nan 0.000 0.446 94 V N -0.096 119.663 119.914 -0.259 0.000 2.307 94 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 94 V C 2.571 178.338 176.094 -0.545 0.000 1.045 94 V CA 2.112 64.092 62.300 -0.533 0.000 1.024 94 V CB -0.789 30.579 31.823 -0.758 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.251 119.999 120.500 -0.416 0.000 2.115 95 R HA -0.076 4.263 4.340 -0.001 0.000 0.230 95 R C 2.509 178.667 176.300 -0.237 0.000 1.111 95 R CA 1.039 56.924 56.100 -0.357 0.000 0.976 95 R CB -0.319 29.869 30.300 -0.186 0.000 0.870 95 R HN 0.475 nan 8.270 nan 0.000 0.445 96 R N 0.440 120.814 120.500 -0.212 0.000 2.105 96 R HA -0.114 4.225 4.340 -0.001 0.000 0.239 96 R C 2.328 178.620 176.300 -0.014 0.000 1.135 96 R CA 1.472 57.465 56.100 -0.177 0.000 0.967 96 R CB -0.362 29.692 30.300 -0.409 0.000 0.861 96 R HN 0.204 nan 8.270 nan 0.000 0.442 97 A N 1.168 123.929 122.820 -0.097 0.000 1.902 97 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 97 A C 2.372 179.870 177.584 -0.143 0.000 1.181 97 A CA 1.688 53.696 52.037 -0.049 0.000 0.623 97 A CB -0.643 18.406 19.000 0.082 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 A N -0.108 122.486 122.820 -0.377 0.000 1.908 98 A HA 0.119 4.438 4.320 -0.001 0.000 0.218 98 A C 2.506 179.903 177.584 -0.312 0.000 1.181 98 A CA 2.203 53.887 52.037 -0.589 0.000 0.627 98 A CB -1.014 17.107 19.000 -1.465 0.000 0.818 98 A HN 1.068 nan 8.150 nan 0.000 0.445 99 A N -0.011 122.773 122.820 -0.060 0.000 1.877 99 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 99 A C 2.111 179.767 177.584 0.120 0.000 1.186 99 A CA 1.553 53.738 52.037 0.247 0.000 0.620 99 A CB -0.643 18.595 19.000 0.396 0.000 0.822 99 A HN 0.502 nan 8.150 nan 0.000 0.443 100 I N 0.092 120.724 120.570 0.104 0.000 2.208 100 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 100 I C 2.515 178.666 176.117 0.057 0.000 1.097 100 I CA 1.404 62.738 61.300 0.057 0.000 1.363 100 I CB -0.487 37.532 38.000 0.031 0.000 1.051 100 I HN 0.427 nan 8.210 nan 0.000 0.413 101 N N 1.378 120.089 118.700 0.019 0.000 2.069 101 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 101 N C 1.961 177.532 175.510 0.101 0.000 1.031 101 N CA 1.854 54.930 53.050 0.044 0.000 0.852 101 N CB -0.120 38.384 38.487 0.028 0.000 1.018 101 N HN 0.290 nan 8.380 nan 0.000 0.423 102 M N -0.020 119.590 119.600 0.016 0.000 2.117 102 M HA -0.139 4.340 4.480 -0.001 0.000 0.262 102 M C 2.228 178.472 176.300 -0.094 0.000 1.065 102 M CA 1.153 56.366 55.300 -0.146 0.000 1.114 102 M CB -0.199 32.192 32.600 -0.349 0.000 1.361 102 M HN -0.040 nan 8.290 nan 0.000 0.408 103 V N -0.275 119.625 119.914 -0.024 0.000 2.427 103 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 103 V C 2.094 178.220 176.094 0.054 0.000 1.051 103 V CA 1.665 63.958 62.300 -0.012 0.000 1.048 103 V CB -0.772 31.040 31.823 -0.018 0.000 0.666 103 V HN 0.349 nan 8.190 nan 0.000 0.456 104 F N 0.737 120.669 119.950 -0.030 0.000 2.126 104 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 104 F C 2.573 178.392 175.800 0.030 0.000 1.096 104 F CA 2.405 60.411 58.000 0.010 0.000 1.255 104 F CB -0.180 38.844 39.000 0.040 0.000 0.997 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 Q N -0.621 119.364 119.800 0.308 0.000 2.083 105 Q HA -0.133 4.206 4.340 -0.001 0.000 0.198 105 Q C 1.821 177.883 176.000 0.103 0.000 0.969 105 Q CA 1.634 57.580 55.803 0.238 0.000 0.838 105 Q CB 0.030 28.927 28.738 0.264 0.000 0.900 105 Q HN 0.487 nan 8.270 nan 0.000 0.436 106 M N -1.180 118.435 119.600 0.024 0.000 2.304 106 M HA 0.256 4.735 4.480 -0.001 0.000 0.281 106 M C 0.219 176.510 176.300 -0.015 0.000 1.014 106 M CA 0.432 55.736 55.300 0.006 0.000 1.054 106 M CB 1.951 34.523 32.600 -0.047 0.000 1.551 106 M HN 0.274 nan 8.290 nan 0.000 0.548 107 G N 1.440 110.216 108.800 -0.040 0.000 2.712 107 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.686 107 G C 0.077 174.953 174.900 -0.040 0.000 1.321 107 G CA -0.007 45.063 45.100 -0.050 0.000 0.813 107 G HN 0.466 nan 8.290 nan 0.000 0.599 108 E N -0.479 119.696 120.200 -0.042 0.000 2.058 108 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 108 E C 2.415 179.006 176.600 -0.015 0.000 0.997 108 E CA 2.162 58.541 56.400 -0.035 0.000 0.801 108 E CB -0.275 29.401 29.700 -0.040 0.000 0.746 108 E HN 0.622 nan 8.360 nan 0.000 0.450 109 T N -0.016 114.533 114.554 -0.010 0.000 2.746 109 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 109 T C 1.730 176.449 174.700 0.031 0.000 1.039 109 T CA 1.200 63.304 62.100 0.006 0.000 1.142 109 T CB -0.604 68.264 68.868 -0.000 0.000 0.866 109 T HN 0.423 nan 8.240 nan 0.000 0.444 110 G N 1.080 109.901 108.800 0.035 0.000 2.421 110 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 110 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 110 G C 1.690 176.679 174.900 0.150 0.000 1.171 110 G CA 0.887 46.037 45.100 0.083 0.000 0.775 110 G HN 0.446 nan 8.290 nan 0.000 0.543 111 V N 1.547 121.490 119.914 0.047 0.000 2.427 111 V HA -0.057 4.062 4.120 -0.001 0.000 0.248 111 V C 3.278 179.436 176.094 0.106 0.000 1.051 111 V CA 1.715 64.014 62.300 -0.001 0.000 1.048 111 V CB -0.758 30.985 31.823 -0.135 0.000 0.666 111 V HN 0.456 nan 8.190 nan 0.000 0.456 112 A N 0.729 123.591 122.820 0.069 0.000 2.076 112 A HA -0.079 4.241 4.320 -0.001 0.000 0.220 112 A C 2.291 179.929 177.584 0.090 0.000 1.160 112 A CA 1.655 53.730 52.037 0.064 0.000 0.653 112 A CB -0.907 18.112 19.000 0.031 0.000 0.801 112 A HN 0.552 nan 8.150 nan 0.000 0.455 113 G N -1.832 107.041 108.800 0.122 0.000 2.534 113 G HA2 0.023 3.982 3.960 -0.001 0.000 0.217 113 G HA3 0.023 3.982 3.960 -0.001 0.000 0.217 113 G C 0.553 175.482 174.900 0.048 0.000 1.128 113 G CA 0.083 45.225 45.100 0.070 0.000 0.784 113 G HN 0.404 nan 8.290 nan 0.000 0.542 114 F N 2.421 122.354 119.950 -0.028 0.000 2.798 114 F HA 0.164 4.690 4.527 -0.003 0.000 0.324 114 F C 2.145 177.926 175.800 -0.031 0.000 1.210 114 F CA -0.045 57.938 58.000 -0.028 0.000 1.379 114 F CB -0.654 38.314 39.000 -0.054 0.000 1.368 114 F HN -0.046 nan 8.300 nan 0.000 0.565 115 T N -0.645 113.951 114.554 0.070 0.000 2.624 115 T HA -0.270 4.079 4.350 -0.001 0.000 0.268 115 T C 2.016 176.732 174.700 0.027 0.000 1.041 115 T CA 1.857 63.980 62.100 0.038 0.000 1.159 115 T CB -0.108 68.765 68.868 0.008 0.000 0.863 115 T HN 0.346 nan 8.240 nan 0.000 0.434 116 N N 0.757 119.465 118.700 0.013 0.000 2.188 116 N HA 0.011 4.750 4.740 -0.001 0.000 0.184 116 N C 2.207 177.727 175.510 0.018 0.000 1.018 116 N CA 0.818 53.870 53.050 0.004 0.000 0.858 116 N CB -0.499 37.981 38.487 -0.011 0.000 0.989 116 N HN 0.252 nan 8.380 nan 0.000 0.426 117 S N 1.173 116.911 115.700 0.062 0.000 2.368 117 S HA 0.061 4.530 4.470 -0.001 0.000 0.225 117 S C 2.121 176.717 174.600 -0.005 0.000 1.030 117 S CA 0.516 58.754 58.200 0.063 0.000 0.999 117 S CB -0.153 63.160 63.200 0.188 0.000 0.844 117 S HN 0.215 nan 8.310 nan 0.000 0.459 118 L N 0.971 122.203 121.223 0.015 0.000 2.046 118 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 118 L C 2.710 179.567 176.870 -0.022 0.000 1.077 118 L CA 1.386 56.219 54.840 -0.012 0.000 0.747 118 L CB -0.428 41.644 42.059 0.021 0.000 0.896 118 L HN 0.254 nan 8.230 nan 0.000 0.432 119 R N 0.196 120.685 120.500 -0.018 0.000 2.073 119 R HA -0.185 4.154 4.340 -0.001 0.000 0.234 119 R C 2.347 178.609 176.300 -0.064 0.000 1.134 119 R CA 1.677 57.757 56.100 -0.033 0.000 0.952 119 R CB -0.180 30.103 30.300 -0.027 0.000 0.850 119 R HN 0.277 nan 8.270 nan 0.000 0.433 120 M N 0.455 120.016 119.600 -0.065 0.000 2.159 120 M HA -0.179 4.300 4.480 -0.001 0.000 0.263 120 M C 2.246 178.453 176.300 -0.156 0.000 1.063 120 M CA 1.527 56.767 55.300 -0.100 0.000 1.110 120 M CB -0.205 32.357 32.600 -0.063 0.000 1.374 120 M HN 0.204 nan 8.290 nan 0.000 0.411 121 L N -0.364 120.799 121.223 -0.101 0.000 2.046 121 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 121 L C 2.647 179.452 176.870 -0.109 0.000 1.077 121 L CA 1.460 56.269 54.840 -0.051 0.000 0.747 121 L CB -0.689 41.357 42.059 -0.022 0.000 0.896 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N -0.073 119.682 119.800 -0.075 0.000 2.170 122 Q HA -0.242 4.097 4.340 -0.001 0.000 0.203 122 Q C 2.089 178.003 176.000 -0.143 0.000 0.976 122 Q CA 1.393 57.157 55.803 -0.066 0.000 0.858 122 Q CB 0.093 28.813 28.738 -0.030 0.000 0.907 122 Q HN 0.533 nan 8.270 nan 0.000 0.433 123 Q N -0.078 119.605 119.800 -0.195 0.000 2.472 123 Q HA -0.030 4.309 4.340 -0.001 0.000 0.208 123 Q C -0.290 175.468 176.000 -0.403 0.000 0.958 123 Q CA 0.460 56.125 55.803 -0.230 0.000 0.932 123 Q CB 0.336 28.965 28.738 -0.183 0.000 1.007 123 Q HN 0.214 nan 8.270 nan 0.000 0.508 124 K N 0.298 120.279 120.400 -0.698 0.000 3.129 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.273 124 K C -0.788 175.019 176.600 -1.321 0.000 1.123 124 K CA 0.480 55.874 56.287 -1.488 0.000 0.800 124 K CB -1.274 30.667 32.500 -0.932 0.000 1.238 124 K HN 0.263 nan 8.250 nan 0.000 0.492 125 R N 0.311 120.355 120.500 -0.760 0.000 3.235 125 R HA 0.086 4.425 4.340 -0.001 0.000 0.232 125 R C 0.604 176.775 176.300 -0.215 0.000 1.475 125 R CA -0.253 55.605 56.100 -0.403 0.000 1.405 125 R CB -0.145 30.024 30.300 -0.218 0.000 1.266 125 R HN 0.296 nan 8.270 nan 0.000 0.650 126 W N 0.695 121.998 121.300 0.004 0.000 2.381 126 W HA -0.116 4.544 4.660 0.000 0.000 0.301 126 W C 1.245 177.777 176.519 0.022 0.000 1.205 126 W CA 0.250 57.605 57.345 0.017 0.000 1.285 126 W CB 0.084 29.562 29.460 0.031 0.000 1.133 126 W HN 0.380 nan 8.180 nan 0.000 0.521 127 D N 0.381 120.917 120.400 0.227 0.000 2.144 127 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 127 D C 1.744 178.097 176.300 0.089 0.000 0.978 127 D CA 1.408 55.491 54.000 0.139 0.000 0.833 127 D CB -0.410 40.448 40.800 0.096 0.000 0.961 127 D HN 0.126 nan 8.370 nan 0.000 0.470 128 E N 0.722 120.955 120.200 0.054 0.000 2.051 128 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 128 E C 2.052 178.673 176.600 0.035 0.000 0.991 128 E CA 1.296 57.710 56.400 0.022 0.000 0.799 128 E CB -0.332 29.360 29.700 -0.013 0.000 0.748 128 E HN 0.234 nan 8.360 nan 0.000 0.449 129 A N 1.026 123.878 122.820 0.052 0.000 1.908 129 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 129 A C 2.377 180.015 177.584 0.090 0.000 1.181 129 A CA 1.979 54.050 52.037 0.058 0.000 0.627 129 A CB -0.937 18.106 19.000 0.073 0.000 0.818 129 A HN 0.293 nan 8.150 nan 0.000 0.445 130 A N -0.587 122.310 122.820 0.127 0.000 1.877 130 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 130 A C 2.242 179.867 177.584 0.069 0.000 1.186 130 A CA 1.838 53.955 52.037 0.133 0.000 0.620 130 A CB -1.012 18.073 19.000 0.141 0.000 0.822 130 A HN 0.409 nan 8.150 nan 0.000 0.443 131 V N 1.172 121.109 119.914 0.037 0.000 2.287 131 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 131 V C 2.516 178.603 176.094 -0.011 0.000 1.053 131 V CA 2.213 64.506 62.300 -0.011 0.000 1.027 131 V CB -0.944 30.875 31.823 -0.006 0.000 0.646 131 V HN 0.744 nan 8.190 nan 0.000 0.447 132 N N 0.108 118.825 118.700 0.028 0.000 2.142 132 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 132 N C 1.896 177.476 175.510 0.118 0.000 1.023 132 N CA 1.358 54.435 53.050 0.045 0.000 0.852 132 N CB -0.066 38.448 38.487 0.045 0.000 0.998 132 N HN 0.427 nan 8.380 nan 0.000 0.424 133 L N 0.838 122.177 121.223 0.192 0.000 2.127 133 L HA -0.127 4.212 4.340 -0.001 0.000 0.211 133 L C 2.464 179.559 176.870 0.375 0.000 1.089 133 L CA 1.237 56.322 54.840 0.408 0.000 0.757 133 L CB -0.343 41.962 42.059 0.410 0.000 0.899 133 L HN 0.175 nan 8.230 nan 0.000 0.434 134 A N -0.593 122.242 122.820 0.025 0.000 2.119 134 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 134 A C 1.312 178.733 177.584 -0.271 0.000 1.153 134 A CA 0.631 52.407 52.037 -0.435 0.000 0.692 134 A CB -0.239 18.205 19.000 -0.928 0.000 0.799 134 A HN 0.249 nan 8.150 nan 0.000 0.458 135 K N 1.829 122.193 120.400 -0.059 0.000 2.502 135 K HA 0.238 4.557 4.320 -0.001 0.000 0.244 135 K C -0.602 176.026 176.600 0.047 0.000 1.249 135 K CA 0.230 56.507 56.287 -0.018 0.000 1.193 135 K CB -0.147 32.335 32.500 -0.029 0.000 1.674 135 K HN 0.495 nan 8.250 nan 0.000 0.302 136 S N -1.173 114.611 115.700 0.140 0.000 2.547 136 S HA 0.272 4.741 4.470 -0.001 0.000 0.270 136 S C 0.515 175.268 174.600 0.256 0.000 1.150 136 S CA -1.175 57.145 58.200 0.200 0.000 0.850 136 S CB 1.933 65.401 63.200 0.446 0.000 1.118 136 S HN 0.480 nan 8.310 nan 0.000 0.461 137 R N 0.071 120.699 120.500 0.213 0.000 2.103 137 R HA -0.147 4.192 4.340 -0.001 0.000 0.242 137 R C 1.855 178.343 176.300 0.313 0.000 1.142 137 R CA 2.280 58.508 56.100 0.213 0.000 0.960 137 R CB -0.501 29.899 30.300 0.167 0.000 0.858 137 R HN 0.799 nan 8.270 nan 0.000 0.439 138 W N 0.644 122.085 121.300 0.235 0.000 2.301 138 W HA -0.331 4.328 4.660 -0.000 0.000 0.325 138 W C 1.947 178.605 176.519 0.232 0.000 1.250 138 W CA 2.061 59.559 57.345 0.255 0.000 1.261 138 W CB -1.129 28.557 29.460 0.376 0.000 1.157 138 W HN 0.233 nan 8.180 nan 0.000 0.473 139 Y N 1.493 121.771 120.300 -0.037 0.000 2.181 139 Y HA -0.242 4.308 4.550 -0.001 0.000 0.288 139 Y C 2.228 178.035 175.900 -0.154 0.000 1.146 139 Y CA 2.727 60.639 58.100 -0.313 0.000 1.164 139 Y CB -0.968 37.404 38.460 -0.146 0.000 0.982 139 Y HN 0.030 nan 8.280 nan 0.000 0.515 140 N N -0.468 118.300 118.700 0.113 0.000 2.166 140 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 140 N C 1.644 177.116 175.510 -0.063 0.000 1.019 140 N CA 1.539 54.604 53.050 0.026 0.000 0.856 140 N CB -0.086 38.464 38.487 0.105 0.000 0.993 140 N HN 0.382 nan 8.380 nan 0.000 0.426 141 Q N -0.623 119.163 119.800 -0.023 0.000 2.163 141 Q HA 0.057 4.396 4.340 -0.001 0.000 0.198 141 Q C 0.479 176.435 176.000 -0.074 0.000 0.954 141 Q CA 1.025 56.816 55.803 -0.021 0.000 0.851 141 Q CB 0.026 28.793 28.738 0.049 0.000 0.928 141 Q HN 0.440 nan 8.270 nan 0.000 0.459 142 T N -1.702 112.765 114.554 -0.144 0.000 3.466 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.297 142 T C -2.266 172.209 174.700 -0.375 0.000 1.640 142 T CA -1.567 60.423 62.100 -0.184 0.000 1.631 142 T CB 1.342 70.172 68.868 -0.063 0.000 0.928 142 T HN -0.093 nan 8.240 nan 0.000 0.688 143 P HA -0.041 nan 4.420 nan 0.000 0.217 143 P C 1.105 178.119 177.300 -0.478 0.000 1.151 143 P CA 0.904 63.583 63.100 -0.701 0.000 0.828 143 P CB 0.268 31.567 31.700 -0.669 0.000 0.788 144 N N -0.107 118.419 118.700 -0.289 0.000 2.142 144 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 144 N C 2.015 177.422 175.510 -0.172 0.000 1.023 144 N CA 0.846 53.776 53.050 -0.199 0.000 0.852 144 N CB -0.810 37.593 38.487 -0.140 0.000 0.998 144 N HN 0.103 nan 8.380 nan 0.000 0.424 145 R N 0.842 121.255 120.500 -0.145 0.000 2.066 145 R HA 0.011 4.351 4.340 -0.001 0.000 0.232 145 R C 1.857 178.110 176.300 -0.078 0.000 1.131 145 R CA 1.312 57.379 56.100 -0.057 0.000 0.955 145 R CB -0.274 30.047 30.300 0.034 0.000 0.851 145 R HN 0.184 nan 8.270 nan 0.000 0.432 146 A N 1.348 123.968 122.820 -0.333 0.000 1.902 146 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 146 A C 2.056 179.522 177.584 -0.197 0.000 1.181 146 A CA 1.584 53.247 52.037 -0.624 0.000 0.623 146 A CB -0.316 17.883 19.000 -1.335 0.000 0.818 146 A HN 0.331 nan 8.150 nan 0.000 0.443 147 K N -0.608 119.708 120.400 -0.140 0.000 2.063 147 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 147 K C 2.332 178.935 176.600 0.005 0.000 1.048 147 K CA 1.548 57.836 56.287 0.001 0.000 0.928 147 K CB -0.190 32.291 32.500 -0.032 0.000 0.713 147 K HN 0.414 nan 8.250 nan 0.000 0.442 148 R N 0.343 120.812 120.500 -0.053 0.000 2.073 148 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 148 R C 2.332 178.702 176.300 0.118 0.000 1.134 148 R CA 1.348 57.392 56.100 -0.094 0.000 0.952 148 R CB -0.477 29.602 30.300 -0.367 0.000 0.850 148 R HN 0.019 nan 8.270 nan 0.000 0.433 149 V N 1.495 121.541 119.914 0.219 0.000 2.295 149 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 149 V C 2.294 178.542 176.094 0.256 0.000 1.049 149 V CA 1.712 64.177 62.300 0.275 0.000 1.024 149 V CB -0.396 31.710 31.823 0.471 0.000 0.648 149 V HN 0.275 nan 8.190 nan 0.000 0.447 150 I N -0.013 120.763 120.570 0.343 0.000 2.226 150 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 150 I C 2.541 178.796 176.117 0.231 0.000 1.100 150 I CA 1.841 63.366 61.300 0.375 0.000 1.374 150 I CB -0.665 37.514 38.000 0.298 0.000 1.057 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 T N 0.091 114.724 114.554 0.132 0.000 2.788 151 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 151 T C 1.880 176.586 174.700 0.009 0.000 1.044 151 T CA 1.991 64.129 62.100 0.065 0.000 1.139 151 T CB -0.320 68.568 68.868 0.033 0.000 0.867 151 T HN 0.403 nan 8.240 nan 0.000 0.454 152 T N 1.598 116.144 114.554 -0.012 0.000 2.746 152 T HA -0.025 4.324 4.350 -0.001 0.000 0.267 152 T C 1.559 176.099 174.700 -0.266 0.000 1.039 152 T CA 0.962 62.950 62.100 -0.187 0.000 1.142 152 T CB -0.469 68.261 68.868 -0.230 0.000 0.866 152 T HN 0.267 nan 8.240 nan 0.000 0.444 153 F N 1.327 121.209 119.950 -0.113 0.000 2.186 153 F HA 0.081 4.608 4.527 -0.001 0.000 0.299 153 F C 2.563 178.215 175.800 -0.246 0.000 1.090 153 F CA 0.609 58.513 58.000 -0.161 0.000 1.307 153 F CB -0.412 38.604 39.000 0.027 0.000 1.019 153 F HN -0.010 nan 8.300 nan 0.000 0.489 154 R N -0.064 120.485 120.500 0.083 0.000 2.075 154 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 154 R C 2.035 178.235 176.300 -0.166 0.000 1.126 154 R CA 2.020 58.147 56.100 0.045 0.000 0.963 154 R CB -0.320 30.040 30.300 0.099 0.000 0.858 154 R HN 0.406 nan 8.270 nan 0.000 0.435 155 T N -4.670 109.759 114.554 -0.207 0.000 2.990 155 T HA 0.202 4.551 4.350 -0.001 0.000 0.249 155 T C 1.258 175.757 174.700 -0.335 0.000 1.039 155 T CA 0.478 62.446 62.100 -0.220 0.000 1.036 155 T CB 0.668 69.464 68.868 -0.119 0.000 0.994 155 T HN 0.361 nan 8.240 nan 0.000 0.489 156 G N 2.035 110.573 108.800 -0.437 0.000 2.203 156 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.263 156 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.263 156 G C 0.232 174.889 174.900 -0.405 0.000 1.012 156 G CA 0.881 45.703 45.100 -0.465 0.000 0.749 156 G HN 1.261 nan 8.290 nan 0.000 0.512 157 T N -4.597 109.745 114.554 -0.353 0.000 2.926 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.289 157 T C 0.427 174.942 174.700 -0.307 0.000 1.054 157 T CA -0.595 61.336 62.100 -0.282 0.000 1.015 157 T CB 1.367 70.179 68.868 -0.094 0.000 1.167 157 T HN 0.293 nan 8.240 nan 0.000 0.526 158 W N 0.302 121.602 121.300 0.000 0.000 3.400 158 W HA 0.255 4.914 4.660 -0.001 0.000 0.347 158 W C 0.780 177.359 176.519 0.100 0.000 1.218 158 W CA -0.604 56.777 57.345 0.060 0.000 1.837 158 W CB 0.027 29.505 29.460 0.029 0.000 1.067 158 W HN 0.737 nan 8.180 nan 0.000 0.701 159 D N 0.786 121.312 120.400 0.209 0.000 2.182 159 D HA -0.190 4.449 4.640 -0.001 0.000 0.201 159 D C 2.216 178.582 176.300 0.109 0.000 0.986 159 D CA 1.532 55.612 54.000 0.133 0.000 0.847 159 D CB -0.376 40.460 40.800 0.060 0.000 0.942 159 D HN 0.178 nan 8.370 nan 0.000 0.467 160 A N -0.838 122.045 122.820 0.106 0.000 2.209 160 A HA -0.088 4.231 4.320 -0.001 0.000 0.212 160 A C 1.022 178.464 177.584 -0.237 0.000 1.158 160 A CA 0.603 52.597 52.037 -0.073 0.000 0.742 160 A CB -0.422 18.494 19.000 -0.140 0.000 0.790 160 A HN 0.271 nan 8.150 nan 0.000 0.472 161 Y N -0.484 119.886 120.300 0.117 0.000 2.481 161 Y HA 0.229 4.778 4.550 -0.002 0.000 0.247 161 Y C 0.455 176.378 175.900 0.039 0.000 1.151 161 Y CA -0.323 57.827 58.100 0.084 0.000 1.238 161 Y CB 0.588 39.121 38.460 0.120 0.000 1.179 161 Y HN -0.052 nan 8.280 nan 0.000 0.524 162 K N 1.588 122.075 120.400 0.145 0.000 2.098 162 K HA 0.284 4.603 4.320 -0.001 0.000 0.261 162 K C 0.063 176.686 176.600 0.038 0.000 0.987 162 K CA -0.434 55.903 56.287 0.084 0.000 0.916 162 K CB 1.379 33.932 32.500 0.090 0.000 1.039 162 K HN 0.416 nan 8.250 nan 0.000 0.455 163 N N 0.000 118.714 118.700 0.024 0.000 1.763 163 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 163 N CA 0.000 53.055 53.050 0.008 0.000 0.885 163 N CB 0.000 38.490 38.487 0.006 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667