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 103l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTXXXXXD AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.704 176.300 -0.994 0.000 1.140 1 M CA 0.000 54.748 55.300 -0.920 0.000 0.988 1 M CB 0.000 31.696 32.600 -1.506 0.000 1.302 2 N N 2.488 120.710 118.700 -0.796 0.000 2.853 2 N HA 0.504 5.243 4.740 -0.002 0.000 0.258 2 N C -0.037 175.305 175.510 -0.280 0.000 1.444 2 N CA -0.709 52.100 53.050 -0.401 0.000 0.837 2 N CB 0.387 38.816 38.487 -0.097 0.000 1.489 2 N HN 0.620 nan 8.380 nan 0.000 0.529 3 I N -0.252 120.284 120.570 -0.056 0.000 2.208 3 I HA -0.059 4.110 4.170 -0.002 0.000 0.245 3 I C 1.219 177.215 176.117 -0.202 0.000 1.097 3 I CA 1.515 62.741 61.300 -0.123 0.000 1.363 3 I CB -0.451 37.442 38.000 -0.177 0.000 1.051 3 I HN 0.597 nan 8.210 nan 0.000 0.413 4 F N 1.065 120.958 119.950 -0.094 0.000 2.102 4 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 4 F C 2.535 178.385 175.800 0.083 0.000 1.105 4 F CA 2.002 59.995 58.000 -0.013 0.000 1.239 4 F CB -0.704 38.252 39.000 -0.073 0.000 0.991 4 F HN 0.143 nan 8.300 nan 0.000 0.474 5 E N -0.320 119.950 120.200 0.117 0.000 2.106 5 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 5 E C 2.241 178.793 176.600 -0.081 0.000 0.984 5 E CA 1.146 57.542 56.400 -0.006 0.000 0.806 5 E CB -0.294 29.326 29.700 -0.133 0.000 0.750 5 E HN 0.427 nan 8.360 nan 0.000 0.458 6 M N 0.751 120.228 119.600 -0.205 0.000 2.067 6 M HA -0.181 4.298 4.480 -0.002 0.000 0.260 6 M C 2.156 178.387 176.300 -0.114 0.000 1.069 6 M CA 1.510 56.621 55.300 -0.315 0.000 1.117 6 M CB 0.010 32.379 32.600 -0.385 0.000 1.334 6 M HN 0.117 nan 8.290 nan 0.000 0.407 7 L N -0.508 120.666 121.223 -0.081 0.000 2.109 7 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 7 L C 2.565 179.378 176.870 -0.095 0.000 1.086 7 L CA 1.035 55.814 54.840 -0.102 0.000 0.760 7 L CB -0.572 41.344 42.059 -0.239 0.000 0.910 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.731 121.207 120.500 -0.040 0.000 2.159 8 R HA -0.147 4.193 4.340 -0.002 0.000 0.237 8 R C 1.964 178.234 176.300 -0.051 0.000 1.131 8 R CA 1.471 57.494 56.100 -0.129 0.000 0.982 8 R CB -0.316 29.955 30.300 -0.049 0.000 0.868 8 R HN 0.320 nan 8.270 nan 0.000 0.453 9 I N 0.033 120.615 120.570 0.020 0.000 2.584 9 I HA -0.141 4.028 4.170 -0.002 0.000 0.255 9 I C 1.248 177.414 176.117 0.082 0.000 1.145 9 I CA 0.922 62.264 61.300 0.069 0.000 1.462 9 I CB -0.120 37.977 38.000 0.161 0.000 1.102 9 I HN 0.166 nan 8.210 nan 0.000 0.433 10 D N 0.540 121.006 120.400 0.110 0.000 2.194 10 D HA -0.107 4.532 4.640 -0.002 0.000 0.204 10 D C 1.971 178.315 176.300 0.072 0.000 0.964 10 D CA 1.045 55.115 54.000 0.118 0.000 0.846 10 D CB 0.089 40.995 40.800 0.176 0.000 0.962 10 D HN 0.307 nan 8.370 nan 0.000 0.490 11 E N 0.017 120.234 120.200 0.028 0.000 2.389 11 E HA 0.229 4.578 4.350 -0.002 0.000 0.199 11 E C 1.307 177.914 176.600 0.012 0.000 0.978 11 E CA 0.381 56.811 56.400 0.051 0.000 0.912 11 E CB 0.845 30.575 29.700 0.049 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.669 110.444 108.800 -0.041 0.000 2.855 12 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.352 12 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.352 12 G C -0.997 173.854 174.900 -0.081 0.000 1.415 12 G CA -0.164 44.897 45.100 -0.065 0.000 0.871 12 G HN 0.150 nan 8.290 nan 0.000 0.543 13 L N 0.385 121.558 121.223 -0.084 0.000 2.381 13 L HA 0.870 5.209 4.340 -0.002 0.000 0.274 13 L C 0.015 176.846 176.870 -0.066 0.000 0.988 13 L CA -0.821 53.983 54.840 -0.060 0.000 0.824 13 L CB 1.575 43.604 42.059 -0.051 0.000 1.263 13 L HN 0.743 nan 8.230 nan 0.000 0.410 14 R N 6.119 126.610 120.500 -0.015 0.000 2.502 14 R HA 0.397 4.736 4.340 -0.002 0.000 0.298 14 R C -0.074 176.287 176.300 0.102 0.000 1.018 14 R CA -0.590 55.498 56.100 -0.021 0.000 0.899 14 R CB 1.643 31.796 30.300 -0.245 0.000 1.181 14 R HN 0.724 nan 8.270 nan 0.000 0.444 15 L N 1.166 122.429 121.223 0.067 0.000 2.591 15 L HA 0.118 4.457 4.340 -0.002 0.000 0.228 15 L C 0.412 177.341 176.870 0.099 0.000 1.133 15 L CA 0.622 55.509 54.840 0.078 0.000 0.880 15 L CB -0.116 41.969 42.059 0.045 0.000 1.033 15 L HN 0.252 nan 8.230 nan 0.000 0.450 16 K N 0.810 121.290 120.400 0.132 0.000 2.345 16 K HA 0.418 4.737 4.320 -0.002 0.000 0.255 16 K C -0.113 176.628 176.600 0.235 0.000 0.934 16 K CA -0.593 55.780 56.287 0.143 0.000 0.801 16 K CB 1.226 33.790 32.500 0.106 0.000 1.137 16 K HN -0.133 nan 8.250 nan 0.000 0.424 17 I N 4.472 125.158 120.570 0.192 0.000 3.224 17 I HA -0.110 4.059 4.170 -0.002 0.000 0.306 17 I C 0.125 176.447 176.117 0.341 0.000 1.231 17 I CA 0.855 62.286 61.300 0.219 0.000 1.421 17 I CB -0.255 37.841 38.000 0.160 0.000 1.315 17 I HN 0.759 nan 8.210 nan 0.000 0.581 18 Y N 1.812 122.226 120.300 0.190 0.000 2.713 18 Y HA 0.548 5.097 4.550 -0.002 0.000 0.335 18 Y C -1.475 174.462 175.900 0.062 0.000 1.222 18 Y CA -1.526 56.648 58.100 0.123 0.000 1.061 18 Y CB 0.885 39.385 38.460 0.066 0.000 1.314 18 Y HN 0.300 nan 8.280 nan 0.000 0.453 19 K N 2.366 122.801 120.400 0.057 0.000 2.159 19 K HA 0.249 4.568 4.320 -0.002 0.000 0.266 19 K C -0.865 175.736 176.600 0.002 0.000 0.975 19 K CA -0.867 55.310 56.287 -0.183 0.000 0.865 19 K CB 1.153 33.476 32.500 -0.294 0.000 1.087 19 K HN 0.818 nan 8.250 nan 0.000 0.446 20 D N 0.791 121.123 120.400 -0.114 0.000 2.398 20 D HA -0.082 4.557 4.640 -0.002 0.000 0.247 20 D C 1.131 177.403 176.300 -0.046 0.000 1.227 20 D CA -0.148 53.849 54.000 -0.005 0.000 0.980 20 D CB 0.742 41.552 40.800 0.016 0.000 1.106 20 D HN 0.573 nan 8.370 nan 0.000 0.493 21 T N -1.735 112.826 114.554 0.011 0.000 2.918 21 T HA -0.198 4.151 4.350 -0.002 0.000 0.271 21 T C 0.810 175.456 174.700 -0.091 0.000 1.104 21 T CA 1.438 63.529 62.100 -0.014 0.000 1.114 21 T CB -0.275 68.612 68.868 0.032 0.000 0.855 21 T HN 0.547 nan 8.240 nan 0.000 0.518 22 E N -0.208 119.875 120.200 -0.195 0.000 2.583 22 E HA 0.333 4.682 4.350 -0.002 0.000 0.213 22 E C 1.349 177.599 176.600 -0.584 0.000 0.989 22 E CA 0.262 56.455 56.400 -0.345 0.000 0.991 22 E CB 0.689 30.157 29.700 -0.387 0.000 1.040 22 E HN 0.604 nan 8.360 nan 0.000 0.481 23 G N 1.451 109.976 108.800 -0.458 0.000 2.157 23 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.239 23 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.239 23 G C -0.241 174.363 174.900 -0.493 0.000 0.982 23 G CA -0.154 44.681 45.100 -0.442 0.000 0.650 23 G HN 0.143 nan 8.290 nan 0.000 0.527 24 Y N -0.149 120.040 120.300 -0.184 0.000 2.301 24 Y HA 0.620 5.169 4.550 -0.002 0.000 0.325 24 Y C 0.907 176.664 175.900 -0.238 0.000 1.203 24 Y CA -1.817 56.177 58.100 -0.177 0.000 1.255 24 Y CB 0.341 38.754 38.460 -0.078 0.000 1.232 24 Y HN 0.169 nan 8.280 nan 0.000 0.501 25 Y N 1.197 121.569 120.300 0.120 0.000 2.526 25 Y HA 0.302 4.851 4.550 -0.002 0.000 0.330 25 Y C 0.610 176.431 175.900 -0.130 0.000 1.156 25 Y CA 0.524 58.603 58.100 -0.034 0.000 1.419 25 Y CB 0.401 38.859 38.460 -0.003 0.000 1.250 25 Y HN 0.519 nan 8.280 nan 0.000 0.540 26 T N 4.259 118.694 114.554 -0.198 0.000 2.843 26 T HA 0.678 5.027 4.350 -0.002 0.000 0.302 26 T C -1.298 173.118 174.700 -0.472 0.000 1.232 26 T CA -0.697 61.176 62.100 -0.378 0.000 1.009 26 T CB 2.022 70.495 68.868 -0.658 0.000 1.254 26 T HN 0.538 nan 8.240 nan 0.000 0.504 27 I N -0.774 119.730 120.570 -0.111 0.000 3.263 27 I HA 0.577 4.746 4.170 -0.002 0.000 0.314 27 I C 0.823 177.132 176.117 0.320 0.000 1.269 27 I CA 0.336 61.754 61.300 0.196 0.000 0.942 27 I CB 1.546 39.645 38.000 0.164 0.000 1.305 27 I HN 0.907 nan 8.210 nan 0.000 0.474 28 G N 2.948 111.923 108.800 0.291 0.000 2.660 28 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.321 28 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.321 28 G C 0.048 175.059 174.900 0.184 0.000 1.246 28 G CA 0.701 45.920 45.100 0.197 0.000 1.000 28 G HN 0.731 nan 8.290 nan 0.000 0.550 29 I N 2.472 123.118 120.570 0.126 0.000 2.448 29 I HA 0.489 4.658 4.170 -0.002 0.000 0.284 29 I C 1.330 177.574 176.117 0.210 0.000 1.135 29 I CA 0.695 61.985 61.300 -0.017 0.000 1.207 29 I CB 0.279 37.964 38.000 -0.525 0.000 1.548 29 I HN 1.666 nan 8.210 nan 0.000 0.543 30 G N 2.341 111.329 108.800 0.313 0.000 2.160 30 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.251 30 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.251 30 G C 0.173 175.230 174.900 0.262 0.000 1.008 30 G CA -0.054 45.273 45.100 0.379 0.000 0.724 30 G HN 0.719 nan 8.290 nan 0.000 0.514 31 H N -0.139 119.027 119.070 0.160 0.000 3.067 31 H HA 0.502 5.057 4.556 -0.002 0.000 0.265 31 H C 0.685 176.012 175.328 -0.002 0.000 1.234 31 H CA -0.751 55.336 56.048 0.066 0.000 1.452 31 H CB 0.240 30.061 29.762 0.099 0.000 1.527 31 H HN 0.350 nan 8.280 nan 0.000 0.486 32 L N 5.828 126.795 121.223 -0.426 0.000 2.462 32 L HA 0.076 4.415 4.340 -0.002 0.000 0.272 32 L C -0.216 176.478 176.870 -0.294 0.000 1.166 32 L CA 0.476 55.148 54.840 -0.279 0.000 0.880 32 L CB 0.145 42.075 42.059 -0.215 0.000 1.142 32 L HN 0.821 nan 8.230 nan 0.000 0.473 33 L N 2.709 123.878 121.223 -0.089 0.000 2.185 33 L HA 0.120 4.459 4.340 -0.002 0.000 0.198 33 L C 1.435 178.278 176.870 -0.046 0.000 1.079 33 L CA 0.848 55.679 54.840 -0.015 0.000 0.780 33 L CB -0.568 41.531 42.059 0.066 0.000 0.955 33 L HN 0.808 nan 8.230 nan 0.000 0.462 41 A N 1.621 124.373 122.820 -0.115 0.000 1.902 41 A HA 0.096 4.415 4.320 -0.002 0.000 0.217 41 A C 2.243 179.767 177.584 -0.099 0.000 1.181 41 A CA 2.836 54.822 52.037 -0.084 0.000 0.623 41 A CB -0.608 18.358 19.000 -0.058 0.000 0.818 41 A HN 0.277 nan 8.150 nan 0.000 0.443 42 A N -0.215 122.497 122.820 -0.180 0.000 1.902 42 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 42 A C 2.100 179.619 177.584 -0.108 0.000 1.181 42 A CA 1.766 53.705 52.037 -0.164 0.000 0.623 42 A CB -0.420 18.377 19.000 -0.338 0.000 0.818 42 A HN 0.546 nan 8.150 nan 0.000 0.443 43 K N -0.435 119.889 120.400 -0.127 0.000 2.097 43 K HA -0.104 4.215 4.320 -0.002 0.000 0.206 43 K C 2.427 179.002 176.600 -0.042 0.000 1.049 43 K CA 1.309 57.553 56.287 -0.070 0.000 0.933 43 K CB -0.201 32.258 32.500 -0.068 0.000 0.717 43 K HN 0.452 nan 8.250 nan 0.000 0.442 44 S N 0.963 116.635 115.700 -0.047 0.000 2.345 44 S HA -0.150 4.319 4.470 -0.002 0.000 0.220 44 S C 1.813 176.404 174.600 -0.016 0.000 1.031 44 S CA 1.141 59.324 58.200 -0.029 0.000 0.996 44 S CB -0.079 63.102 63.200 -0.030 0.000 0.882 44 S HN 0.182 nan 8.310 nan 0.000 0.445 45 E N 1.007 121.198 120.200 -0.016 0.000 2.070 45 E HA -0.172 4.177 4.350 -0.002 0.000 0.197 45 E C 2.092 178.704 176.600 0.020 0.000 1.004 45 E CA 1.144 57.547 56.400 0.005 0.000 0.805 45 E CB -0.809 28.896 29.700 0.010 0.000 0.744 45 E HN 0.482 nan 8.360 nan 0.000 0.451 46 L N 1.808 123.041 121.223 0.016 0.000 2.042 46 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 46 L C 1.601 178.475 176.870 0.007 0.000 1.076 46 L CA 1.962 56.815 54.840 0.022 0.000 0.749 46 L CB -0.523 41.548 42.059 0.020 0.000 0.893 46 L HN -0.073 nan 8.230 nan 0.000 0.432 47 D N -0.342 120.058 120.400 0.000 0.000 2.144 47 D HA -0.227 4.412 4.640 -0.002 0.000 0.199 47 D C 2.133 178.433 176.300 -0.001 0.000 0.984 47 D CA 1.508 55.507 54.000 -0.002 0.000 0.834 47 D CB -0.066 40.731 40.800 -0.005 0.000 0.955 47 D HN 0.475 nan 8.370 nan 0.000 0.465 48 K N 0.682 121.083 120.400 0.001 0.000 2.148 48 K HA -0.021 4.298 4.320 -0.002 0.000 0.204 48 K C 1.920 178.522 176.600 0.004 0.000 1.050 48 K CA 1.182 57.471 56.287 0.003 0.000 0.942 48 K CB 0.020 32.523 32.500 0.004 0.000 0.724 48 K HN -0.001 nan 8.250 nan 0.000 0.446 49 A N 1.035 123.858 122.820 0.005 0.000 1.930 49 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 49 A C 1.910 179.478 177.584 -0.026 0.000 1.175 49 A CA 1.026 53.057 52.037 -0.009 0.000 0.627 49 A CB -0.219 18.768 19.000 -0.022 0.000 0.815 49 A HN 0.323 nan 8.150 nan 0.000 0.443 50 I N -1.472 119.086 120.570 -0.019 0.000 3.228 50 I HA 0.132 4.301 4.170 -0.002 0.000 0.279 50 I C 1.784 177.897 176.117 -0.007 0.000 1.221 50 I CA 1.165 62.455 61.300 -0.016 0.000 1.458 50 I CB -1.293 36.700 38.000 -0.011 0.000 1.105 50 I HN 0.494 nan 8.210 nan 0.000 0.445 51 G N 2.875 111.672 108.800 -0.005 0.000 2.147 51 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.244 51 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.244 51 G C 0.410 175.310 174.900 -0.001 0.000 1.005 51 G CA 0.651 45.750 45.100 -0.002 0.000 0.713 51 G HN 0.601 nan 8.290 nan 0.000 0.515 52 R N -1.956 118.543 120.500 -0.001 0.000 2.752 52 R HA 0.553 4.892 4.340 -0.002 0.000 0.271 52 R C -0.886 175.414 176.300 -0.000 0.000 1.026 52 R CA -0.872 55.228 56.100 -0.000 0.000 0.901 52 R CB 0.342 30.642 30.300 0.001 0.000 1.243 52 R HN 0.012 nan 8.270 nan 0.000 0.463 53 N N 0.627 119.327 118.700 0.000 0.000 2.448 53 N HA 0.024 4.763 4.740 -0.002 0.000 0.250 53 N C 0.676 176.187 175.510 0.002 0.000 1.136 53 N CA 0.184 53.234 53.050 0.000 0.000 0.953 53 N CB 1.205 39.691 38.487 -0.000 0.000 1.251 53 N HN 0.682 nan 8.380 nan 0.000 0.502 54 T N 0.432 114.988 114.554 0.003 0.000 3.043 54 T HA -0.019 4.330 4.350 -0.002 0.000 0.263 54 T C 1.154 175.860 174.700 0.009 0.000 1.094 54 T CA 0.342 62.446 62.100 0.007 0.000 1.127 54 T CB -0.105 68.769 68.868 0.011 0.000 0.905 54 T HN 0.521 nan 8.240 nan 0.000 0.490 55 N N 0.905 119.608 118.700 0.004 0.000 2.815 55 N HA -0.196 4.543 4.740 -0.002 0.000 0.247 55 N C 0.984 176.500 175.510 0.010 0.000 1.030 55 N CA 1.778 54.831 53.050 0.005 0.000 0.881 55 N CB -1.543 36.948 38.487 0.007 0.000 1.134 55 N HN 1.254 nan 8.380 nan 0.000 0.582 56 G N -3.254 105.555 108.800 0.014 0.000 2.163 56 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.213 56 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.213 56 G C -0.264 174.663 174.900 0.046 0.000 0.991 56 G CA 0.187 45.303 45.100 0.026 0.000 0.653 56 G HN 0.861 nan 8.290 nan 0.000 0.518 57 V N 1.939 121.876 119.914 0.038 0.000 2.709 57 V HA 0.804 4.923 4.120 -0.002 0.000 0.308 57 V C 0.365 176.481 176.094 0.037 0.000 1.062 57 V CA -0.473 61.854 62.300 0.044 0.000 0.901 57 V CB 1.950 33.795 31.823 0.037 0.000 1.003 57 V HN 0.762 nan 8.190 nan 0.000 0.425 58 I N 0.671 121.267 120.570 0.044 0.000 3.002 58 I HA 0.856 5.025 4.170 -0.002 0.000 0.310 58 I C 0.314 176.451 176.117 0.034 0.000 1.087 58 I CA -0.599 60.722 61.300 0.036 0.000 1.017 58 I CB 2.485 40.507 38.000 0.038 0.000 1.226 58 I HN 0.673 nan 8.210 nan 0.000 0.443 59 T N -0.535 114.035 114.554 0.027 0.000 2.788 59 T HA 0.252 4.601 4.350 -0.002 0.000 0.280 59 T C 0.808 175.526 174.700 0.030 0.000 0.984 59 T CA -0.353 61.762 62.100 0.025 0.000 0.972 59 T CB 1.506 70.385 68.868 0.018 0.000 1.039 59 T HN 0.903 nan 8.240 nan 0.000 0.530 60 K N -0.044 120.372 120.400 0.027 0.000 2.097 60 K HA -0.145 4.174 4.320 -0.002 0.000 0.205 60 K C 1.532 178.156 176.600 0.040 0.000 1.050 60 K CA 1.578 57.884 56.287 0.031 0.000 0.938 60 K CB -0.345 32.169 32.500 0.022 0.000 0.718 60 K HN 0.606 nan 8.250 nan 0.000 0.442 61 D N 0.986 121.404 120.400 0.031 0.000 2.104 61 D HA -0.163 4.477 4.640 -0.002 0.000 0.194 61 D C 1.709 178.032 176.300 0.039 0.000 0.994 61 D CA 1.331 55.349 54.000 0.031 0.000 0.830 61 D CB -0.040 40.771 40.800 0.019 0.000 0.959 61 D HN 0.345 nan 8.370 nan 0.000 0.452 62 E N 0.260 120.480 120.200 0.033 0.000 2.051 62 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 62 E C 2.101 178.727 176.600 0.043 0.000 0.991 62 E CA 1.055 57.472 56.400 0.028 0.000 0.799 62 E CB -0.105 29.606 29.700 0.018 0.000 0.748 62 E HN 0.213 nan 8.360 nan 0.000 0.449 63 A N 1.273 124.128 122.820 0.060 0.000 1.972 63 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 63 A C 1.883 179.560 177.584 0.154 0.000 1.169 63 A CA 1.520 53.610 52.037 0.088 0.000 0.635 63 A CB -0.369 18.678 19.000 0.078 0.000 0.810 63 A HN 0.176 nan 8.150 nan 0.000 0.446 64 E N -0.714 119.576 120.200 0.150 0.000 2.152 64 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 64 E C 2.026 178.751 176.600 0.208 0.000 0.983 64 E CA 1.150 57.687 56.400 0.228 0.000 0.818 64 E CB -0.064 29.729 29.700 0.155 0.000 0.758 64 E HN 0.683 nan 8.360 nan 0.000 0.467 65 K N 1.160 121.632 120.400 0.119 0.000 2.057 65 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 65 K C 2.021 178.682 176.600 0.102 0.000 1.049 65 K CA 0.935 57.272 56.287 0.082 0.000 0.931 65 K CB -0.027 32.497 32.500 0.040 0.000 0.714 65 K HN 0.052 nan 8.250 nan 0.000 0.440 66 L N 0.131 121.409 121.223 0.091 0.000 2.046 66 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 66 L C 2.460 179.494 176.870 0.274 0.000 1.077 66 L CA 1.005 55.879 54.840 0.056 0.000 0.747 66 L CB -0.556 41.420 42.059 -0.137 0.000 0.896 66 L HN 0.244 nan 8.230 nan 0.000 0.432 67 F N 1.557 121.613 119.950 0.177 0.000 2.134 67 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 67 F C 2.425 178.421 175.800 0.326 0.000 1.097 67 F CA 1.365 59.541 58.000 0.293 0.000 1.264 67 F CB -0.605 38.549 39.000 0.257 0.000 1.001 67 F HN 0.103 nan 8.300 nan 0.000 0.479 68 N N 0.582 119.397 118.700 0.192 0.000 2.069 68 N HA -0.201 4.538 4.740 -0.002 0.000 0.191 68 N C 1.909 177.490 175.510 0.118 0.000 1.031 68 N CA 1.603 54.729 53.050 0.127 0.000 0.852 68 N CB -0.594 37.939 38.487 0.077 0.000 1.018 68 N HN 0.502 nan 8.380 nan 0.000 0.423 69 Q N 0.236 120.111 119.800 0.125 0.000 2.084 69 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 69 Q C 1.051 177.122 176.000 0.118 0.000 0.978 69 Q CA 1.190 57.055 55.803 0.102 0.000 0.844 69 Q CB 0.008 28.800 28.738 0.089 0.000 0.898 69 Q HN 0.347 nan 8.270 nan 0.000 0.426 70 D N -0.355 120.162 120.400 0.194 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 70 D C 1.885 178.310 176.300 0.208 0.000 0.978 70 D CA 0.748 54.870 54.000 0.203 0.000 0.833 70 D CB -0.033 40.954 40.800 0.312 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.470 71 V N 0.918 120.913 119.914 0.134 0.000 2.379 71 V HA -0.203 3.916 4.120 -0.002 0.000 0.245 71 V C 2.075 178.155 176.094 -0.024 0.000 1.044 71 V CA 1.610 63.886 62.300 -0.040 0.000 1.036 71 V CB -0.382 31.117 31.823 -0.538 0.000 0.664 71 V HN 0.073 nan 8.190 nan 0.000 0.453 72 D N 0.459 120.867 120.400 0.014 0.000 2.123 72 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 72 D C 2.126 178.429 176.300 0.006 0.000 0.992 72 D CA 1.625 55.635 54.000 0.018 0.000 0.833 72 D CB -0.131 40.693 40.800 0.040 0.000 0.954 72 D HN 0.368 nan 8.370 nan 0.000 0.455 73 A N 0.315 123.147 122.820 0.020 0.000 1.933 73 A HA 0.050 4.369 4.320 -0.002 0.000 0.218 73 A C 2.346 179.921 177.584 -0.015 0.000 1.175 73 A CA 2.124 54.162 52.037 0.002 0.000 0.628 73 A CB -0.978 18.025 19.000 0.004 0.000 0.814 73 A HN 0.314 nan 8.150 nan 0.000 0.444 74 A N -0.512 122.312 122.820 0.006 0.000 1.877 74 A HA 0.002 4.321 4.320 -0.002 0.000 0.216 74 A C 2.237 179.790 177.584 -0.051 0.000 1.186 74 A CA 1.769 53.808 52.037 0.003 0.000 0.620 74 A CB -0.981 18.074 19.000 0.092 0.000 0.822 74 A HN 0.372 nan 8.150 nan 0.000 0.443 75 V N 0.127 120.001 119.914 -0.068 0.000 2.255 75 V HA -0.306 3.813 4.120 -0.002 0.000 0.247 75 V C 2.667 178.663 176.094 -0.164 0.000 1.051 75 V CA 2.389 64.602 62.300 -0.145 0.000 1.018 75 V CB -0.845 30.915 31.823 -0.105 0.000 0.641 75 V HN 0.537 nan 8.190 nan 0.000 0.445 76 R N 0.013 120.458 120.500 -0.093 0.000 2.081 76 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 76 R C 2.472 178.725 176.300 -0.080 0.000 1.131 76 R CA 1.475 57.528 56.100 -0.078 0.000 0.960 76 R CB -0.875 29.399 30.300 -0.043 0.000 0.856 76 R HN 0.610 nan 8.270 nan 0.000 0.436 77 G N 1.263 110.021 108.800 -0.070 0.000 2.421 77 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.216 77 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.216 77 G C 1.459 176.311 174.900 -0.080 0.000 1.171 77 G CA 0.602 45.665 45.100 -0.062 0.000 0.775 77 G HN 0.161 nan 8.290 nan 0.000 0.543 78 I N 0.479 120.977 120.570 -0.120 0.000 2.163 78 I HA -0.186 3.983 4.170 -0.002 0.000 0.243 78 I C 2.593 178.618 176.117 -0.153 0.000 1.085 78 I CA 0.955 62.164 61.300 -0.153 0.000 1.347 78 I CB -0.165 37.666 38.000 -0.281 0.000 1.044 78 I HN 0.129 nan 8.210 nan 0.000 0.408 79 L N -0.242 120.868 121.223 -0.188 0.000 2.362 79 L HA -0.109 4.230 4.340 -0.002 0.000 0.219 79 L C 2.401 179.230 176.870 -0.067 0.000 1.134 79 L CA 0.878 55.636 54.840 -0.136 0.000 0.807 79 L CB -0.471 41.502 42.059 -0.143 0.000 0.927 79 L HN 0.155 nan 8.230 nan 0.000 0.447 80 R N -0.595 119.870 120.500 -0.060 0.000 2.280 80 R HA 0.067 4.406 4.340 -0.002 0.000 0.195 80 R C 0.673 176.957 176.300 -0.027 0.000 0.935 80 R CA -0.125 55.954 56.100 -0.036 0.000 1.033 80 R CB 0.088 30.367 30.300 -0.034 0.000 0.964 80 R HN 0.226 nan 8.270 nan 0.000 0.489 81 N N 0.786 119.467 118.700 -0.031 0.000 2.444 81 N HA 0.061 4.800 4.740 -0.002 0.000 0.271 81 N C 0.390 175.896 175.510 -0.007 0.000 1.069 81 N CA 0.117 53.156 53.050 -0.018 0.000 0.965 81 N CB 1.738 40.213 38.487 -0.020 0.000 1.092 81 N HN 0.034 nan 8.380 nan 0.000 0.476 82 A N 4.218 127.036 122.820 -0.002 0.000 2.067 82 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 82 A C 1.842 179.431 177.584 0.009 0.000 1.158 82 A CA 1.313 53.352 52.037 0.004 0.000 0.661 82 A CB 0.043 19.044 19.000 0.002 0.000 0.801 82 A HN 0.709 nan 8.150 nan 0.000 0.452 83 K N -0.693 119.713 120.400 0.010 0.000 2.242 83 K HA 0.296 4.615 4.320 -0.002 0.000 0.200 83 K C 1.594 178.208 176.600 0.023 0.000 1.050 83 K CA 0.490 56.786 56.287 0.015 0.000 0.981 83 K CB -0.057 32.452 32.500 0.015 0.000 0.795 83 K HN 0.438 nan 8.250 nan 0.000 0.477 84 L N 0.323 121.559 121.223 0.022 0.000 2.202 84 L HA 0.050 4.389 4.340 -0.002 0.000 0.205 84 L C 2.333 179.244 176.870 0.069 0.000 1.083 84 L CA 0.725 55.588 54.840 0.038 0.000 0.790 84 L CB -0.275 41.793 42.059 0.015 0.000 0.942 84 L HN 0.091 nan 8.230 nan 0.000 0.452 85 K N 0.821 121.247 120.400 0.044 0.000 2.044 85 K HA -0.176 4.143 4.320 -0.002 0.000 0.210 85 K C -0.591 176.077 176.600 0.112 0.000 1.049 85 K CA 1.744 58.071 56.287 0.067 0.000 0.927 85 K CB -0.713 31.803 32.500 0.027 0.000 0.713 85 K HN 0.180 nan 8.250 nan 0.000 0.443 86 P HA -0.095 nan 4.420 nan 0.000 0.219 86 P C 1.388 178.736 177.300 0.081 0.000 1.150 86 P CA 0.911 64.052 63.100 0.068 0.000 0.814 86 P CB 0.035 31.759 31.700 0.040 0.000 0.787 87 V N -1.148 118.820 119.914 0.090 0.000 2.323 87 V HA -0.242 3.877 4.120 -0.002 0.000 0.244 87 V C 2.472 178.646 176.094 0.133 0.000 1.041 87 V CA 1.560 63.914 62.300 0.090 0.000 1.025 87 V CB -1.518 30.347 31.823 0.071 0.000 0.656 87 V HN -0.018 nan 8.190 nan 0.000 0.451 88 Y N 1.515 121.841 120.300 0.043 0.000 2.128 88 Y HA -0.277 4.271 4.550 -0.003 0.000 0.284 88 Y C 2.394 178.323 175.900 0.048 0.000 1.154 88 Y CA 2.140 60.270 58.100 0.051 0.000 1.149 88 Y CB -0.242 38.241 38.460 0.037 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.839 119.675 120.400 0.191 0.000 2.178 89 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 89 D C 2.291 178.609 176.300 0.029 0.000 0.980 89 D CA 1.617 55.678 54.000 0.101 0.000 0.842 89 D CB -0.425 40.438 40.800 0.104 0.000 0.948 89 D HN 0.474 nan 8.370 nan 0.000 0.472 90 S N -0.700 115.023 115.700 0.038 0.000 2.562 90 S HA 0.063 4.532 4.470 -0.002 0.000 0.221 90 S C 0.933 175.559 174.600 0.042 0.000 0.975 90 S CA -0.205 58.017 58.200 0.036 0.000 0.918 90 S CB -0.106 63.119 63.200 0.042 0.000 0.772 90 S HN 0.076 nan 8.310 nan 0.000 0.531 91 L N 2.296 123.515 121.223 -0.007 0.000 2.399 91 L HA 0.462 4.801 4.340 -0.002 0.000 0.265 91 L C 0.160 176.980 176.870 -0.082 0.000 1.089 91 L CA -1.030 53.806 54.840 -0.007 0.000 0.802 91 L CB 0.719 42.749 42.059 -0.049 0.000 1.180 91 L HN 0.309 nan 8.230 nan 0.000 0.454 92 D N 0.194 120.550 120.400 -0.073 0.000 2.377 92 D HA 0.286 4.925 4.640 -0.002 0.000 0.245 92 D C 0.890 177.087 176.300 -0.170 0.000 1.196 92 D CA -0.143 53.793 54.000 -0.108 0.000 0.962 92 D CB 1.109 41.843 40.800 -0.110 0.000 1.127 92 D HN 0.552 nan 8.370 nan 0.000 0.471 93 A N 0.678 123.413 122.820 -0.141 0.000 1.948 93 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 93 A C 2.100 179.571 177.584 -0.189 0.000 1.177 93 A CA 1.668 53.628 52.037 -0.128 0.000 0.636 93 A CB -1.038 17.939 19.000 -0.038 0.000 0.815 93 A HN 0.454 nan 8.150 nan 0.000 0.449 94 V N -0.216 119.511 119.914 -0.311 0.000 2.283 94 V HA -0.232 3.887 4.120 -0.002 0.000 0.243 94 V C 2.570 178.324 176.094 -0.566 0.000 1.039 94 V CA 2.128 64.066 62.300 -0.604 0.000 1.016 94 V CB -0.811 30.528 31.823 -0.807 0.000 0.650 94 V HN 0.540 nan 8.190 nan 0.000 0.449 95 R N -0.184 120.056 120.500 -0.433 0.000 2.120 95 R HA -0.120 4.219 4.340 -0.002 0.000 0.234 95 R C 2.483 178.660 176.300 -0.206 0.000 1.123 95 R CA 1.218 57.113 56.100 -0.342 0.000 0.975 95 R CB -0.364 29.830 30.300 -0.177 0.000 0.866 95 R HN 0.456 nan 8.270 nan 0.000 0.446 96 R N 0.405 120.774 120.500 -0.218 0.000 2.105 96 R HA -0.106 4.233 4.340 -0.002 0.000 0.239 96 R C 2.325 178.602 176.300 -0.038 0.000 1.135 96 R CA 1.437 57.406 56.100 -0.218 0.000 0.967 96 R CB -0.317 29.699 30.300 -0.474 0.000 0.861 96 R HN 0.226 nan 8.270 nan 0.000 0.442 97 A N 0.930 123.681 122.820 -0.115 0.000 1.933 97 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 97 A C 2.326 179.833 177.584 -0.129 0.000 1.175 97 A CA 1.605 53.610 52.037 -0.052 0.000 0.628 97 A CB -0.572 18.451 19.000 0.038 0.000 0.814 97 A HN 0.405 nan 8.150 nan 0.000 0.444 98 A N -0.606 122.006 122.820 -0.348 0.000 1.902 98 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 98 A C 2.108 179.569 177.584 -0.205 0.000 1.181 98 A CA 1.719 53.420 52.037 -0.560 0.000 0.623 98 A CB -0.551 17.501 19.000 -1.581 0.000 0.818 98 A HN 0.596 nan 8.150 nan 0.000 0.443 99 L N -0.094 121.184 121.223 0.092 0.000 2.093 99 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 99 L C 2.196 179.164 176.870 0.164 0.000 1.085 99 L CA 1.523 56.552 54.840 0.314 0.000 0.755 99 L CB -0.384 41.895 42.059 0.365 0.000 0.904 99 L HN 0.437 nan 8.230 nan 0.000 0.435 100 I N -0.443 120.212 120.570 0.142 0.000 2.286 100 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 100 I C 2.344 178.515 176.117 0.090 0.000 1.115 100 I CA 1.221 62.582 61.300 0.101 0.000 1.392 100 I CB -0.572 37.476 38.000 0.080 0.000 1.065 100 I HN 0.432 nan 8.210 nan 0.000 0.418 101 N N 1.535 120.267 118.700 0.054 0.000 2.069 101 N HA -0.207 4.532 4.740 -0.002 0.000 0.191 101 N C 1.965 177.555 175.510 0.133 0.000 1.031 101 N CA 1.824 54.919 53.050 0.074 0.000 0.852 101 N CB -0.125 38.393 38.487 0.052 0.000 1.018 101 N HN 0.272 nan 8.380 nan 0.000 0.423 102 M N 0.024 119.661 119.600 0.061 0.000 2.108 102 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 102 M C 2.242 178.510 176.300 -0.052 0.000 1.066 102 M CA 1.194 56.442 55.300 -0.087 0.000 1.107 102 M CB -0.245 32.175 32.600 -0.301 0.000 1.356 102 M HN -0.041 nan 8.290 nan 0.000 0.406 103 V N -0.098 119.822 119.914 0.011 0.000 2.343 103 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 103 V C 2.118 178.258 176.094 0.076 0.000 1.051 103 V CA 1.940 64.252 62.300 0.020 0.000 1.036 103 V CB -0.809 31.025 31.823 0.019 0.000 0.654 103 V HN 0.373 nan 8.190 nan 0.000 0.451 104 F N 0.531 120.478 119.950 -0.005 0.000 2.095 104 F HA -0.254 4.271 4.527 -0.002 0.000 0.298 104 F C 2.604 178.429 175.800 0.041 0.000 1.104 104 F CA 2.438 60.454 58.000 0.027 0.000 1.232 104 F CB -0.195 38.840 39.000 0.059 0.000 0.987 104 F HN 0.109 nan 8.300 nan 0.000 0.475 105 Q N -0.026 119.973 119.800 0.332 0.000 2.049 105 Q HA -0.171 4.168 4.340 -0.002 0.000 0.198 105 Q C 1.956 178.013 176.000 0.094 0.000 0.971 105 Q CA 1.945 57.895 55.803 0.244 0.000 0.833 105 Q CB -0.079 28.828 28.738 0.282 0.000 0.896 105 Q HN 0.619 nan 8.270 nan 0.000 0.434 106 M N -2.307 117.311 119.600 0.029 0.000 2.333 106 M HA 0.392 4.871 4.480 -0.002 0.000 0.257 106 M C 0.369 176.662 176.300 -0.011 0.000 1.078 106 M CA 0.499 55.805 55.300 0.010 0.000 1.005 106 M CB 1.223 33.822 32.600 -0.002 0.000 1.444 106 M HN 0.098 nan 8.290 nan 0.000 0.496 107 G N 2.052 110.831 108.800 -0.034 0.000 2.716 107 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.686 107 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.686 107 G C -0.081 174.802 174.900 -0.028 0.000 1.337 107 G CA 0.055 45.131 45.100 -0.041 0.000 0.829 107 G HN 0.583 nan 8.290 nan 0.000 0.599 108 E N -0.179 120.004 120.200 -0.029 0.000 2.118 108 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 108 E C 2.496 179.092 176.600 -0.006 0.000 0.992 108 E CA 2.042 58.429 56.400 -0.022 0.000 0.804 108 E CB -0.121 29.563 29.700 -0.027 0.000 0.741 108 E HN 0.641 nan 8.360 nan 0.000 0.458 109 T N -0.321 114.232 114.554 -0.002 0.000 2.708 109 T HA -0.106 4.243 4.350 -0.002 0.000 0.266 109 T C 1.727 176.450 174.700 0.039 0.000 1.037 109 T CA 1.211 63.318 62.100 0.012 0.000 1.146 109 T CB -0.624 68.247 68.868 0.005 0.000 0.865 109 T HN 0.395 nan 8.240 nan 0.000 0.435 110 G N 1.063 109.891 108.800 0.047 0.000 2.418 110 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.217 110 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.217 110 G C 1.699 176.711 174.900 0.187 0.000 1.158 110 G CA 0.946 46.108 45.100 0.105 0.000 0.771 110 G HN 0.443 nan 8.290 nan 0.000 0.545 111 V N 1.555 121.508 119.914 0.065 0.000 2.427 111 V HA -0.077 4.042 4.120 -0.002 0.000 0.248 111 V C 3.314 179.471 176.094 0.106 0.000 1.051 111 V CA 1.758 64.057 62.300 -0.000 0.000 1.048 111 V CB -0.848 30.901 31.823 -0.123 0.000 0.666 111 V HN 0.467 nan 8.190 nan 0.000 0.456 112 A N 0.852 123.714 122.820 0.070 0.000 1.986 112 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 112 A C 2.255 179.892 177.584 0.088 0.000 1.171 112 A CA 1.918 53.991 52.037 0.060 0.000 0.640 112 A CB -1.053 17.966 19.000 0.031 0.000 0.811 112 A HN 0.577 nan 8.150 nan 0.000 0.451 113 G N -2.420 106.450 108.800 0.116 0.000 2.848 113 G HA2 0.150 4.109 3.960 -0.002 0.000 0.208 113 G HA3 0.150 4.109 3.960 -0.002 0.000 0.208 113 G C 0.352 175.289 174.900 0.063 0.000 1.152 113 G CA -0.041 45.099 45.100 0.068 0.000 0.789 113 G HN 0.365 nan 8.290 nan 0.000 0.531 114 F N 1.795 121.721 119.950 -0.040 0.000 2.949 114 F HA 0.212 4.737 4.527 -0.003 0.000 0.291 114 F C 2.075 177.850 175.800 -0.042 0.000 1.214 114 F CA -0.410 57.565 58.000 -0.042 0.000 1.381 114 F CB -0.423 38.533 39.000 -0.073 0.000 1.066 114 F HN -0.044 nan 8.300 nan 0.000 0.520 115 T N -0.358 114.245 114.554 0.082 0.000 2.624 115 T HA -0.317 4.032 4.350 -0.002 0.000 0.266 115 T C 2.007 176.723 174.700 0.027 0.000 1.050 115 T CA 2.104 64.227 62.100 0.039 0.000 1.163 115 T CB -0.140 68.734 68.868 0.009 0.000 0.861 115 T HN 0.348 nan 8.240 nan 0.000 0.443 116 N N 0.725 119.436 118.700 0.018 0.000 2.188 116 N HA -0.015 4.724 4.740 -0.002 0.000 0.184 116 N C 2.227 177.745 175.510 0.014 0.000 1.018 116 N CA 1.016 54.071 53.050 0.007 0.000 0.858 116 N CB -0.542 37.944 38.487 -0.003 0.000 0.989 116 N HN 0.299 nan 8.380 nan 0.000 0.426 117 S N 1.366 117.096 115.700 0.051 0.000 2.368 117 S HA 0.030 4.499 4.470 -0.002 0.000 0.225 117 S C 2.169 176.751 174.600 -0.030 0.000 1.030 117 S CA 0.616 58.837 58.200 0.035 0.000 0.999 117 S CB -0.237 63.034 63.200 0.118 0.000 0.844 117 S HN 0.231 nan 8.310 nan 0.000 0.459 118 L N 1.020 122.237 121.223 -0.010 0.000 2.042 118 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 118 L C 2.716 179.563 176.870 -0.038 0.000 1.076 118 L CA 1.388 56.206 54.840 -0.036 0.000 0.749 118 L CB -0.483 41.574 42.059 -0.004 0.000 0.893 118 L HN 0.238 nan 8.230 nan 0.000 0.432 119 R N 0.153 120.635 120.500 -0.029 0.000 2.096 119 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 119 R C 2.310 178.569 176.300 -0.068 0.000 1.127 119 R CA 1.394 57.470 56.100 -0.040 0.000 0.968 119 R CB -0.112 30.169 30.300 -0.031 0.000 0.861 119 R HN 0.304 nan 8.270 nan 0.000 0.440 120 M N 0.284 119.842 119.600 -0.070 0.000 2.132 120 M HA -0.155 4.324 4.480 -0.002 0.000 0.263 120 M C 2.193 178.403 176.300 -0.151 0.000 1.065 120 M CA 1.502 56.740 55.300 -0.103 0.000 1.122 120 M CB -0.125 32.432 32.600 -0.072 0.000 1.365 120 M HN 0.176 nan 8.290 nan 0.000 0.411 121 L N -0.415 120.745 121.223 -0.105 0.000 2.046 121 L HA -0.255 4.084 4.340 -0.002 0.000 0.208 121 L C 2.603 179.417 176.870 -0.094 0.000 1.077 121 L CA 1.491 56.296 54.840 -0.059 0.000 0.747 121 L CB -0.704 41.319 42.059 -0.061 0.000 0.896 121 L HN 0.417 nan 8.230 nan 0.000 0.432 122 Q N 0.071 119.826 119.800 -0.075 0.000 2.124 122 Q HA -0.238 4.101 4.340 -0.002 0.000 0.202 122 Q C 1.908 177.831 176.000 -0.127 0.000 0.977 122 Q CA 1.441 57.207 55.803 -0.061 0.000 0.850 122 Q CB 0.098 28.815 28.738 -0.035 0.000 0.901 122 Q HN 0.524 nan 8.270 nan 0.000 0.429 123 Q N 0.081 119.774 119.800 -0.179 0.000 2.415 123 Q HA -0.002 4.337 4.340 -0.002 0.000 0.206 123 Q C -0.551 175.220 176.000 -0.381 0.000 0.946 123 Q CA 0.256 55.931 55.803 -0.213 0.000 0.951 123 Q CB 0.325 28.960 28.738 -0.171 0.000 1.026 123 Q HN 0.251 nan 8.270 nan 0.000 0.510 124 K N 0.009 120.023 120.400 -0.643 0.000 3.016 124 K HA -0.223 4.096 4.320 -0.002 0.000 0.262 124 K C -0.575 175.231 176.600 -1.323 0.000 1.043 124 K CA 0.679 56.125 56.287 -1.401 0.000 0.761 124 K CB -1.613 30.299 32.500 -0.980 0.000 1.230 124 K HN 0.261 nan 8.250 nan 0.000 0.485 125 R N 0.666 120.703 120.500 -0.772 0.000 3.266 125 R HA 0.089 4.428 4.340 -0.002 0.000 0.224 125 R C 0.748 176.878 176.300 -0.283 0.000 1.525 125 R CA -0.286 55.548 56.100 -0.444 0.000 1.364 125 R CB -0.238 29.921 30.300 -0.236 0.000 1.276 125 R HN 0.294 nan 8.270 nan 0.000 0.660 126 W N 0.861 122.162 121.300 0.002 0.000 2.333 126 W HA -0.192 4.468 4.660 -0.000 0.000 0.316 126 W C 1.164 177.694 176.519 0.019 0.000 1.215 126 W CA 0.771 58.126 57.345 0.016 0.000 1.278 126 W CB -0.153 29.325 29.460 0.030 0.000 1.154 126 W HN 0.406 nan 8.180 nan 0.000 0.486 127 D N 0.090 120.608 120.400 0.196 0.000 2.144 127 D HA -0.145 4.494 4.640 -0.002 0.000 0.200 127 D C 1.811 178.159 176.300 0.081 0.000 0.978 127 D CA 1.644 55.721 54.000 0.128 0.000 0.833 127 D CB -0.310 40.545 40.800 0.092 0.000 0.961 127 D HN 0.300 nan 8.370 nan 0.000 0.470 128 E N 0.591 120.819 120.200 0.046 0.000 2.072 128 E HA -0.060 4.289 4.350 -0.002 0.000 0.191 128 E C 2.087 178.706 176.600 0.031 0.000 0.985 128 E CA 0.998 57.410 56.400 0.020 0.000 0.801 128 E CB -0.121 29.571 29.700 -0.013 0.000 0.750 128 E HN 0.218 nan 8.360 nan 0.000 0.452 129 A N 1.537 124.383 122.820 0.044 0.000 1.972 129 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 129 A C 2.385 180.018 177.584 0.083 0.000 1.169 129 A CA 1.474 53.539 52.037 0.046 0.000 0.635 129 A CB -0.604 18.417 19.000 0.035 0.000 0.810 129 A HN 0.283 nan 8.150 nan 0.000 0.446 130 A N -0.559 122.331 122.820 0.116 0.000 1.902 130 A HA 0.011 4.330 4.320 -0.002 0.000 0.217 130 A C 2.214 179.832 177.584 0.055 0.000 1.181 130 A CA 1.723 53.833 52.037 0.122 0.000 0.623 130 A CB -0.831 18.248 19.000 0.130 0.000 0.818 130 A HN 0.350 nan 8.150 nan 0.000 0.443 131 V N 1.068 121.002 119.914 0.032 0.000 2.307 131 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 131 V C 2.508 178.598 176.094 -0.007 0.000 1.045 131 V CA 2.130 64.424 62.300 -0.010 0.000 1.024 131 V CB -0.879 30.942 31.823 -0.003 0.000 0.651 131 V HN 0.756 nan 8.190 nan 0.000 0.449 132 N N 0.202 118.918 118.700 0.028 0.000 2.142 132 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 132 N C 1.914 177.490 175.510 0.110 0.000 1.023 132 N CA 1.358 54.436 53.050 0.046 0.000 0.852 132 N CB -0.070 38.446 38.487 0.048 0.000 0.998 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 L N 0.884 122.204 121.223 0.162 0.000 2.127 133 L HA -0.126 4.213 4.340 -0.002 0.000 0.211 133 L C 2.512 179.569 176.870 0.311 0.000 1.089 133 L CA 1.088 56.136 54.840 0.346 0.000 0.757 133 L CB -0.389 41.907 42.059 0.395 0.000 0.899 133 L HN 0.196 nan 8.230 nan 0.000 0.434 134 A N -0.269 122.547 122.820 -0.007 0.000 2.121 134 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 134 A C 1.299 178.743 177.584 -0.235 0.000 1.154 134 A CA 0.815 52.590 52.037 -0.437 0.000 0.679 134 A CB -0.263 18.303 19.000 -0.724 0.000 0.795 134 A HN 0.310 nan 8.150 nan 0.000 0.458 135 K N 1.782 122.167 120.400 -0.024 0.000 2.502 135 K HA 0.246 4.565 4.320 -0.002 0.000 0.244 135 K C -0.599 176.055 176.600 0.089 0.000 1.249 135 K CA 0.250 56.553 56.287 0.027 0.000 1.193 135 K CB -0.224 32.280 32.500 0.007 0.000 1.674 135 K HN 0.482 nan 8.250 nan 0.000 0.302 136 S N -1.012 114.800 115.700 0.186 0.000 2.570 136 S HA 0.291 4.760 4.470 -0.002 0.000 0.270 136 S C 0.592 175.351 174.600 0.265 0.000 1.149 136 S CA -1.178 57.153 58.200 0.217 0.000 0.837 136 S CB 2.151 65.606 63.200 0.426 0.000 1.124 136 S HN 0.484 nan 8.310 nan 0.000 0.465 137 R N -0.107 120.521 120.500 0.214 0.000 2.091 137 R HA -0.129 4.210 4.340 -0.002 0.000 0.238 137 R C 1.918 178.386 176.300 0.281 0.000 1.136 137 R CA 2.101 58.321 56.100 0.200 0.000 0.959 137 R CB -0.560 29.837 30.300 0.162 0.000 0.856 137 R HN 0.785 nan 8.270 nan 0.000 0.437 138 W N 0.725 122.153 121.300 0.213 0.000 2.302 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.320 138 W C 1.879 178.533 176.519 0.225 0.000 1.241 138 W CA 2.047 59.538 57.345 0.244 0.000 1.264 138 W CB -1.005 28.688 29.460 0.388 0.000 1.154 138 W HN 0.245 nan 8.180 nan 0.000 0.483 139 Y N 1.511 121.785 120.300 -0.043 0.000 2.163 139 Y HA -0.211 4.338 4.550 -0.001 0.000 0.288 139 Y C 2.191 177.996 175.900 -0.159 0.000 1.136 139 Y CA 2.729 60.648 58.100 -0.303 0.000 1.147 139 Y CB -1.055 37.336 38.460 -0.114 0.000 0.987 139 Y HN 0.043 nan 8.280 nan 0.000 0.509 140 N N -0.664 118.050 118.700 0.024 0.000 2.309 140 N HA -0.162 4.577 4.740 -0.002 0.000 0.182 140 N C 1.630 177.076 175.510 -0.105 0.000 1.018 140 N CA 1.220 54.236 53.050 -0.058 0.000 0.876 140 N CB -0.027 38.499 38.487 0.066 0.000 0.972 140 N HN 0.379 nan 8.380 nan 0.000 0.434 141 Q N -0.534 119.233 119.800 -0.056 0.000 2.163 141 Q HA 0.058 4.397 4.340 -0.002 0.000 0.198 141 Q C 0.447 176.390 176.000 -0.095 0.000 0.954 141 Q CA 1.042 56.819 55.803 -0.044 0.000 0.851 141 Q CB 0.195 28.952 28.738 0.032 0.000 0.928 141 Q HN 0.412 nan 8.270 nan 0.000 0.459 142 T N -1.843 112.612 114.554 -0.165 0.000 3.542 142 T HA 0.284 4.633 4.350 -0.002 0.000 0.276 142 T C -2.363 172.131 174.700 -0.343 0.000 1.412 142 T CA -1.498 60.495 62.100 -0.179 0.000 1.664 142 T CB 1.315 70.141 68.868 -0.069 0.000 0.863 142 T HN -0.118 nan 8.240 nan 0.000 0.661 143 P HA -0.087 nan 4.420 nan 0.000 0.217 143 P C 1.264 178.321 177.300 -0.405 0.000 1.150 143 P CA 1.079 63.799 63.100 -0.632 0.000 0.832 143 P CB 0.213 31.528 31.700 -0.641 0.000 0.787 144 N N -0.185 118.361 118.700 -0.255 0.000 2.106 144 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 144 N C 1.995 177.413 175.510 -0.154 0.000 1.029 144 N CA 0.964 53.909 53.050 -0.175 0.000 0.848 144 N CB -0.787 37.623 38.487 -0.129 0.000 1.007 144 N HN 0.163 nan 8.380 nan 0.000 0.423 145 R N 0.908 121.328 120.500 -0.133 0.000 2.070 145 R HA -0.059 4.280 4.340 -0.002 0.000 0.233 145 R C 2.082 178.339 176.300 -0.072 0.000 1.137 145 R CA 1.593 57.661 56.100 -0.053 0.000 0.945 145 R CB -0.344 29.977 30.300 0.035 0.000 0.845 145 R HN 0.166 nan 8.270 nan 0.000 0.430 146 A N 1.349 123.991 122.820 -0.297 0.000 1.873 146 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 146 A C 2.085 179.566 177.584 -0.171 0.000 1.193 146 A CA 2.038 53.722 52.037 -0.590 0.000 0.629 146 A CB -0.566 17.698 19.000 -1.226 0.000 0.826 146 A HN 0.416 nan 8.150 nan 0.000 0.447 147 K N -0.809 119.543 120.400 -0.080 0.000 2.113 147 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 147 K C 2.348 178.957 176.600 0.016 0.000 1.047 147 K CA 1.663 57.976 56.287 0.044 0.000 0.928 147 K CB -0.196 32.319 32.500 0.026 0.000 0.716 147 K HN 0.447 nan 8.250 nan 0.000 0.446 148 R N 0.198 120.670 120.500 -0.046 0.000 2.070 148 R HA -0.116 4.223 4.340 -0.002 0.000 0.233 148 R C 2.321 178.679 176.300 0.096 0.000 1.137 148 R CA 1.507 57.546 56.100 -0.102 0.000 0.945 148 R CB -0.560 29.500 30.300 -0.401 0.000 0.845 148 R HN 0.019 nan 8.270 nan 0.000 0.430 149 V N 1.518 121.556 119.914 0.207 0.000 2.295 149 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 149 V C 2.304 178.517 176.094 0.200 0.000 1.049 149 V CA 1.766 64.207 62.300 0.235 0.000 1.024 149 V CB -0.417 31.661 31.823 0.426 0.000 0.648 149 V HN 0.281 nan 8.190 nan 0.000 0.447 150 I N -0.134 120.631 120.570 0.324 0.000 2.208 150 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 150 I C 2.529 178.771 176.117 0.208 0.000 1.097 150 I CA 1.895 63.407 61.300 0.354 0.000 1.363 150 I CB -0.535 37.625 38.000 0.266 0.000 1.051 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N -0.213 114.409 114.554 0.113 0.000 2.833 151 T HA -0.146 4.203 4.350 -0.002 0.000 0.269 151 T C 1.856 176.557 174.700 0.002 0.000 1.054 151 T CA 1.830 63.964 62.100 0.055 0.000 1.135 151 T CB -0.207 68.676 68.868 0.026 0.000 0.869 151 T HN 0.388 nan 8.240 nan 0.000 0.466 152 T N 1.364 115.900 114.554 -0.030 0.000 2.857 152 T HA 0.023 4.372 4.350 -0.002 0.000 0.266 152 T C 1.492 176.022 174.700 -0.283 0.000 1.048 152 T CA 0.822 62.807 62.100 -0.191 0.000 1.139 152 T CB -0.356 68.376 68.868 -0.227 0.000 0.874 152 T HN 0.280 nan 8.240 nan 0.000 0.455 153 F N 1.323 121.219 119.950 -0.089 0.000 2.186 153 F HA 0.132 4.659 4.527 -0.001 0.000 0.299 153 F C 2.570 178.243 175.800 -0.212 0.000 1.090 153 F CA 0.584 58.501 58.000 -0.138 0.000 1.307 153 F CB -0.354 38.666 39.000 0.033 0.000 1.019 153 F HN -0.039 nan 8.300 nan 0.000 0.489 154 R N -0.076 120.488 120.500 0.107 0.000 2.075 154 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 154 R C 2.151 178.381 176.300 -0.116 0.000 1.126 154 R CA 2.014 58.155 56.100 0.070 0.000 0.963 154 R CB -0.386 29.982 30.300 0.112 0.000 0.858 154 R HN 0.424 nan 8.270 nan 0.000 0.435 155 T N -4.591 109.868 114.554 -0.159 0.000 3.040 155 T HA 0.167 4.516 4.350 -0.002 0.000 0.252 155 T C 1.330 175.842 174.700 -0.313 0.000 1.064 155 T CA 0.674 62.660 62.100 -0.190 0.000 1.110 155 T CB 0.574 69.376 68.868 -0.110 0.000 0.921 155 T HN 0.366 nan 8.240 nan 0.000 0.480 156 G N 1.635 110.196 108.800 -0.399 0.000 2.143 156 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.248 156 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.248 156 G C 0.257 174.917 174.900 -0.399 0.000 0.991 156 G CA 0.847 45.673 45.100 -0.457 0.000 0.689 156 G HN 1.242 nan 8.290 nan 0.000 0.522 157 T N -3.989 110.366 114.554 -0.332 0.000 2.910 157 T HA 0.594 4.943 4.350 -0.002 0.000 0.287 157 T C 0.398 174.932 174.700 -0.277 0.000 1.050 157 T CA -0.409 61.526 62.100 -0.275 0.000 1.011 157 T CB 1.378 70.187 68.868 -0.098 0.000 1.195 157 T HN 0.350 nan 8.240 nan 0.000 0.540 158 W N 0.347 121.641 121.300 -0.010 0.000 3.325 158 W HA 0.271 4.930 4.660 -0.001 0.000 0.370 158 W C 0.880 177.455 176.519 0.094 0.000 1.169 158 W CA -0.600 56.771 57.345 0.044 0.000 1.874 158 W CB 0.095 29.561 29.460 0.010 0.000 1.076 158 W HN 0.712 nan 8.180 nan 0.000 0.684 159 D N 0.861 121.387 120.400 0.209 0.000 2.182 159 D HA -0.201 4.438 4.640 -0.002 0.000 0.201 159 D C 2.176 178.547 176.300 0.117 0.000 0.986 159 D CA 1.579 55.662 54.000 0.138 0.000 0.847 159 D CB -0.512 40.327 40.800 0.065 0.000 0.942 159 D HN 0.223 nan 8.370 nan 0.000 0.467 160 A N -0.607 122.284 122.820 0.118 0.000 2.168 160 A HA -0.105 4.214 4.320 -0.002 0.000 0.215 160 A C 1.221 178.700 177.584 -0.174 0.000 1.152 160 A CA 0.655 52.665 52.037 -0.044 0.000 0.716 160 A CB -0.452 18.475 19.000 -0.122 0.000 0.794 160 A HN 0.256 nan 8.150 nan 0.000 0.465 161 Y N -0.410 119.948 120.300 0.097 0.000 2.444 161 Y HA 0.252 4.801 4.550 -0.002 0.000 0.249 161 Y C 0.928 176.852 175.900 0.040 0.000 1.134 161 Y CA -0.019 58.127 58.100 0.076 0.000 1.261 161 Y CB 0.392 38.925 38.460 0.121 0.000 1.143 161 Y HN 0.123 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543