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 1b99_1_F DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.044 176.094 -0.083 0.000 1.182 6 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 6 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 7 N N 2.894 121.494 118.700 -0.168 0.000 2.336 7 N HA 0.200 4.935 4.740 -0.007 0.000 0.189 7 N C 0.631 176.070 175.510 -0.118 0.000 1.113 7 N CA -0.064 52.848 53.050 -0.231 0.000 0.858 7 N CB 0.208 38.272 38.487 -0.706 0.000 0.970 7 N HN 0.521 nan 8.380 nan 0.000 0.471 8 K N 0.917 121.268 120.400 -0.082 0.000 2.596 8 K HA 0.067 4.383 4.320 -0.007 0.000 0.211 8 K C -0.159 176.422 176.600 -0.031 0.000 1.046 8 K CA -0.047 56.213 56.287 -0.046 0.000 1.202 8 K CB 0.152 32.627 32.500 -0.043 0.000 0.925 8 K HN 0.348 nan 8.250 nan 0.000 0.486 9 E N 1.323 121.506 120.200 -0.029 0.000 2.331 9 E HA 0.131 4.476 4.350 -0.007 0.000 0.272 9 E C -0.623 175.949 176.600 -0.048 0.000 1.036 9 E CA -0.269 56.111 56.400 -0.033 0.000 0.864 9 E CB 0.739 30.420 29.700 -0.030 0.000 1.035 9 E HN 0.067 nan 8.360 nan 0.000 0.408 10 R N 1.712 122.180 120.500 -0.053 0.000 2.854 10 R HA 0.481 4.816 4.340 -0.007 0.000 0.271 10 R C -0.940 175.318 176.300 -0.070 0.000 0.994 10 R CA -0.806 55.253 56.100 -0.068 0.000 0.945 10 R CB 2.369 32.635 30.300 -0.058 0.000 1.194 10 R HN 0.487 nan 8.270 nan 0.000 0.476 11 T N 0.578 115.080 114.554 -0.087 0.000 2.896 11 T HA 0.511 4.857 4.350 -0.007 0.000 0.297 11 T C -1.853 172.832 174.700 -0.026 0.000 1.108 11 T CA -0.556 61.504 62.100 -0.067 0.000 1.004 11 T CB 1.039 69.812 68.868 -0.158 0.000 1.159 11 T HN 0.359 nan 8.240 nan 0.000 0.499 12 F N 4.318 124.199 119.950 -0.115 0.000 2.411 12 F HA 0.750 5.273 4.527 -0.007 0.000 0.352 12 F C -1.479 174.253 175.800 -0.113 0.000 1.123 12 F CA -0.921 57.014 58.000 -0.109 0.000 1.044 12 F CB 0.504 39.480 39.000 -0.040 0.000 1.135 12 F HN 0.404 nan 8.300 nan 0.000 0.461 13 L N 5.587 126.278 121.223 -0.887 0.000 2.333 13 L HA 0.911 5.247 4.340 -0.007 0.000 0.269 13 L C -0.773 175.536 176.870 -0.935 0.000 1.010 13 L CA -1.226 53.182 54.840 -0.719 0.000 0.818 13 L CB 2.028 43.802 42.059 -0.475 0.000 1.306 13 L HN 0.756 nan 8.230 nan 0.000 0.430 14 A N 1.916 124.405 122.820 -0.551 0.000 2.466 14 A HA 0.594 4.910 4.320 -0.007 0.000 0.284 14 A C -1.071 176.430 177.584 -0.139 0.000 1.049 14 A CA -0.421 51.359 52.037 -0.428 0.000 0.760 14 A CB 1.352 20.009 19.000 -0.571 0.000 1.274 14 A HN 0.316 nan 8.150 nan 0.000 0.412 15 V N 4.172 124.039 119.914 -0.077 0.000 2.470 15 V HA 0.130 4.246 4.120 -0.007 0.000 0.276 15 V C 0.598 176.699 176.094 0.012 0.000 1.040 15 V CA 0.076 62.378 62.300 0.004 0.000 1.008 15 V CB 0.609 32.443 31.823 0.018 0.000 0.990 15 V HN 0.856 nan 8.190 nan 0.000 0.477 16 K N 5.706 126.143 120.400 0.061 0.000 2.107 16 K HA 0.256 4.572 4.320 -0.007 0.000 0.251 16 K C -1.576 175.034 176.600 0.017 0.000 1.012 16 K CA -1.497 54.820 56.287 0.051 0.000 0.920 16 K CB 0.350 32.955 32.500 0.175 0.000 1.033 16 K HN 0.229 nan 8.250 nan 0.000 0.478 17 P HA -0.305 nan 4.420 nan 0.000 0.220 17 P C 0.675 178.024 177.300 0.082 0.000 1.155 17 P CA 1.824 64.850 63.100 -0.124 0.000 0.880 17 P CB 0.054 31.463 31.700 -0.486 0.000 0.790 18 D N -1.742 118.827 120.400 0.282 0.000 2.149 18 D HA -0.077 4.559 4.640 -0.007 0.000 0.201 18 D C 2.197 178.578 176.300 0.134 0.000 0.972 18 D CA 1.698 55.857 54.000 0.265 0.000 0.835 18 D CB -1.464 39.535 40.800 0.332 0.000 0.966 18 D HN 0.178 nan 8.370 nan 0.000 0.476 19 G N 1.001 109.872 108.800 0.117 0.000 2.394 19 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.215 19 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.215 19 G C 1.919 176.831 174.900 0.020 0.000 1.165 19 G CA 1.048 46.181 45.100 0.056 0.000 0.784 19 G HN 0.277 nan 8.290 nan 0.000 0.535 20 V N 1.674 121.605 119.914 0.029 0.000 2.261 20 V HA -0.111 4.005 4.120 -0.007 0.000 0.246 20 V C 3.309 179.409 176.094 0.011 0.000 1.047 20 V CA 2.006 64.313 62.300 0.012 0.000 1.015 20 V CB -0.947 30.882 31.823 0.009 0.000 0.642 20 V HN 0.435 nan 8.190 nan 0.000 0.446 21 A N -0.384 122.452 122.820 0.027 0.000 2.125 21 A HA -0.161 4.155 4.320 -0.007 0.000 0.219 21 A C 2.207 179.801 177.584 0.017 0.000 1.156 21 A CA 1.327 53.381 52.037 0.028 0.000 0.671 21 A CB -0.455 18.576 19.000 0.051 0.000 0.794 21 A HN 0.548 nan 8.150 nan 0.000 0.459 22 R N -1.292 119.212 120.500 0.007 0.000 2.359 22 R HA 0.242 4.578 4.340 -0.007 0.000 0.231 22 R C 0.949 177.215 176.300 -0.056 0.000 0.913 22 R CA 0.425 56.514 56.100 -0.018 0.000 1.075 22 R CB 0.019 30.308 30.300 -0.019 0.000 1.087 22 R HN 0.583 nan 8.270 nan 0.000 0.515 23 G N 1.469 110.241 108.800 -0.047 0.000 2.246 23 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.273 23 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.273 23 G C 0.364 175.200 174.900 -0.107 0.000 1.055 23 G CA -0.034 45.030 45.100 -0.060 0.000 0.851 23 G HN 0.330 nan 8.290 nan 0.000 0.500 24 L N -0.585 120.566 121.223 -0.121 0.000 2.693 24 L HA 0.134 4.469 4.340 -0.007 0.000 0.235 24 L C 2.574 179.396 176.870 -0.080 0.000 1.127 24 L CA -0.022 54.708 54.840 -0.184 0.000 0.914 24 L CB 0.093 41.995 42.059 -0.262 0.000 1.193 24 L HN 0.211 nan 8.230 nan 0.000 0.502 25 V N 0.984 120.880 119.914 -0.031 0.000 2.231 25 V HA -0.275 3.841 4.120 -0.007 0.000 0.248 25 V C 2.668 178.783 176.094 0.034 0.000 1.054 25 V CA 2.459 64.767 62.300 0.013 0.000 1.015 25 V CB -1.302 30.532 31.823 0.018 0.000 0.638 25 V HN 0.574 nan 8.190 nan 0.000 0.444 26 G N -0.460 108.351 108.800 0.019 0.000 2.440 26 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.218 26 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.218 26 G C 1.495 176.419 174.900 0.040 0.000 1.154 26 G CA 1.185 46.306 45.100 0.035 0.000 0.767 26 G HN 0.582 nan 8.290 nan 0.000 0.552 27 E N 0.621 120.825 120.200 0.005 0.000 2.058 27 E HA -0.121 4.224 4.350 -0.007 0.000 0.194 27 E C 2.374 179.011 176.600 0.061 0.000 0.997 27 E CA 1.120 57.529 56.400 0.015 0.000 0.801 27 E CB -0.402 29.258 29.700 -0.067 0.000 0.746 27 E HN 0.518 nan 8.360 nan 0.000 0.450 28 I N 0.116 120.732 120.570 0.076 0.000 2.252 28 I HA -0.210 3.956 4.170 -0.007 0.000 0.245 28 I C 2.275 178.516 176.117 0.206 0.000 1.102 28 I CA 0.905 62.288 61.300 0.138 0.000 1.385 28 I CB -0.194 37.902 38.000 0.161 0.000 1.064 28 I HN 0.176 nan 8.210 nan 0.000 0.414 29 I N 0.691 121.392 120.570 0.217 0.000 2.286 29 I HA -0.280 3.886 4.170 -0.007 0.000 0.248 29 I C 2.763 179.032 176.117 0.253 0.000 1.115 29 I CA 1.241 62.734 61.300 0.321 0.000 1.392 29 I CB -0.524 37.624 38.000 0.247 0.000 1.065 29 I HN 0.184 nan 8.210 nan 0.000 0.418 30 A N 1.005 123.905 122.820 0.134 0.000 1.933 30 A HA -0.195 4.121 4.320 -0.007 0.000 0.218 30 A C 2.399 179.991 177.584 0.013 0.000 1.175 30 A CA 1.383 53.467 52.037 0.077 0.000 0.628 30 A CB -0.525 18.503 19.000 0.047 0.000 0.814 30 A HN 0.329 nan 8.150 nan 0.000 0.444 31 R N -1.931 118.535 120.500 -0.058 0.000 2.096 31 R HA -0.142 4.194 4.340 -0.007 0.000 0.235 31 R C 1.935 178.021 176.300 -0.357 0.000 1.127 31 R CA 1.746 57.711 56.100 -0.226 0.000 0.968 31 R CB -0.457 29.650 30.300 -0.322 0.000 0.861 31 R HN 0.666 nan 8.270 nan 0.000 0.440 32 Y N 0.987 121.217 120.300 -0.116 0.000 2.263 32 Y HA -0.088 4.458 4.550 -0.007 0.000 0.292 32 Y C 2.183 178.056 175.900 -0.045 0.000 1.130 32 Y CA 1.009 58.969 58.100 -0.233 0.000 1.179 32 Y CB -0.097 37.773 38.460 -0.985 0.000 0.998 32 Y HN 0.095 nan 8.280 nan 0.000 0.532 33 E N 0.184 120.506 120.200 0.204 0.000 2.072 33 E HA -0.190 4.155 4.350 -0.007 0.000 0.191 33 E C 1.968 178.588 176.600 0.033 0.000 0.985 33 E CA 1.065 57.584 56.400 0.198 0.000 0.801 33 E CB -0.124 29.691 29.700 0.191 0.000 0.750 33 E HN 0.433 nan 8.360 nan 0.000 0.452 34 K N 0.851 121.233 120.400 -0.029 0.000 2.097 34 K HA -0.182 4.134 4.320 -0.007 0.000 0.206 34 K C 2.108 178.616 176.600 -0.153 0.000 1.049 34 K CA 1.086 57.324 56.287 -0.081 0.000 0.933 34 K CB -0.026 32.421 32.500 -0.088 0.000 0.717 34 K HN -0.152 nan 8.250 nan 0.000 0.442 35 K N -0.315 119.948 120.400 -0.228 0.000 2.211 35 K HA -0.090 4.226 4.320 -0.007 0.000 0.203 35 K C 0.901 177.204 176.600 -0.494 0.000 1.050 35 K CA 1.480 57.533 56.287 -0.390 0.000 0.945 35 K CB 0.176 32.366 32.500 -0.517 0.000 0.732 35 K HN 0.302 nan 8.250 nan 0.000 0.451 36 G N -1.482 107.110 108.800 -0.347 0.000 2.159 36 G HA2 -0.159 3.796 3.960 -0.007 0.000 0.170 36 G HA3 -0.159 3.796 3.960 -0.007 0.000 0.170 36 G C -0.315 174.519 174.900 -0.109 0.000 1.007 36 G CA -0.235 44.706 45.100 -0.265 0.000 0.672 36 G HN 0.098 nan 8.290 nan 0.000 0.507 37 F N 0.563 120.612 119.950 0.165 0.000 2.375 37 F HA 0.643 5.168 4.527 -0.003 0.000 0.333 37 F C 0.842 176.868 175.800 0.377 0.000 1.104 37 F CA -1.376 56.797 58.000 0.288 0.000 1.149 37 F CB 1.619 40.805 39.000 0.310 0.000 1.190 37 F HN -0.054 nan 8.300 nan 0.000 0.533 38 V N 4.308 124.515 119.914 0.487 0.000 2.407 38 V HA 0.190 4.306 4.120 -0.007 0.000 0.278 38 V C -0.270 175.815 176.094 -0.014 0.000 1.037 38 V CA -0.858 61.577 62.300 0.225 0.000 0.900 38 V CB 1.476 33.386 31.823 0.146 0.000 0.983 38 V HN 0.482 nan 8.190 nan 0.000 0.459 39 L N 6.229 127.301 121.223 -0.251 0.000 2.433 39 L HA 0.203 4.538 4.340 -0.007 0.000 0.284 39 L C 0.860 177.538 176.870 -0.321 0.000 1.120 39 L CA 0.824 55.294 54.840 -0.617 0.000 0.879 39 L CB 0.931 42.678 42.059 -0.520 0.000 1.232 39 L HN 0.525 nan 8.230 nan 0.000 0.454 40 V N 4.005 123.730 119.914 -0.316 0.000 3.406 40 V HA 0.380 4.496 4.120 -0.007 0.000 0.263 40 V C 1.065 177.042 176.094 -0.194 0.000 1.172 40 V CA 0.738 62.920 62.300 -0.195 0.000 1.140 40 V CB -0.529 31.199 31.823 -0.160 0.000 0.784 40 V HN 0.878 nan 8.190 nan 0.000 0.467 41 G N 0.138 108.780 108.800 -0.264 0.000 2.752 41 G HA2 0.573 4.529 3.960 -0.007 0.000 0.298 41 G HA3 0.573 4.529 3.960 -0.007 0.000 0.298 41 G C -2.201 172.668 174.900 -0.052 0.000 1.434 41 G CA -0.372 44.636 45.100 -0.154 0.000 1.004 41 G HN 0.028 nan 8.290 nan 0.000 0.560 42 L N 1.271 122.596 121.223 0.170 0.000 2.513 42 L HA 0.956 5.292 4.340 -0.007 0.000 0.261 42 L C -0.993 176.003 176.870 0.209 0.000 0.945 42 L CA -0.703 54.241 54.840 0.173 0.000 0.848 42 L CB 2.092 44.171 42.059 0.033 0.000 1.334 42 L HN 0.944 nan 8.230 nan 0.000 0.407 43 K N 3.048 123.560 120.400 0.188 0.000 2.639 43 K HA 0.400 4.716 4.320 -0.007 0.000 0.279 43 K C -2.051 174.594 176.600 0.076 0.000 0.976 43 K CA -0.913 55.434 56.287 0.099 0.000 0.861 43 K CB 1.359 33.889 32.500 0.049 0.000 1.436 43 K HN 0.659 nan 8.250 nan 0.000 0.400 44 Q N 2.816 122.643 119.800 0.045 0.000 2.309 44 Q HA 0.711 5.047 4.340 -0.007 0.000 0.264 44 Q C -1.263 174.751 176.000 0.024 0.000 1.008 44 Q CA -0.945 54.882 55.803 0.040 0.000 0.853 44 Q CB 1.392 30.146 28.738 0.028 0.000 1.314 44 Q HN 0.690 nan 8.270 nan 0.000 0.448 45 L N -0.552 120.692 121.223 0.035 0.000 2.775 45 L HA 0.632 4.968 4.340 -0.007 0.000 0.263 45 L C -1.552 175.326 176.870 0.012 0.000 1.017 45 L CA -1.191 53.654 54.840 0.009 0.000 0.891 45 L CB 1.543 43.594 42.059 -0.013 0.000 1.482 45 L HN 0.281 nan 8.230 nan 0.000 0.410 46 V N 1.465 121.366 119.914 -0.022 0.000 2.333 46 V HA 0.406 4.521 4.120 -0.007 0.000 0.274 46 V C -1.972 174.087 176.094 -0.058 0.000 1.028 46 V CA -1.286 60.995 62.300 -0.031 0.000 0.851 46 V CB 0.636 32.437 31.823 -0.037 0.000 1.000 46 V HN 0.662 nan 8.190 nan 0.000 0.456 47 P HA 0.108 nan 4.420 nan 0.000 0.267 47 P C 0.102 177.325 177.300 -0.129 0.000 1.200 47 P CA 0.366 63.384 63.100 -0.136 0.000 0.772 47 P CB 0.463 32.120 31.700 -0.072 0.000 0.855 48 T N 0.590 115.038 114.554 -0.176 0.000 2.927 48 T HA 0.196 4.542 4.350 -0.007 0.000 0.281 48 T C 1.426 176.060 174.700 -0.110 0.000 0.998 48 T CA -0.672 61.352 62.100 -0.127 0.000 1.019 48 T CB 0.548 69.338 68.868 -0.130 0.000 1.061 48 T HN 0.428 nan 8.240 nan 0.000 0.518 49 K N 1.728 122.085 120.400 -0.072 0.000 2.044 49 K HA -0.159 4.157 4.320 -0.007 0.000 0.210 49 K C 1.274 177.848 176.600 -0.042 0.000 1.049 49 K CA 2.167 58.426 56.287 -0.048 0.000 0.927 49 K CB -0.301 32.179 32.500 -0.034 0.000 0.713 49 K HN 0.430 nan 8.250 nan 0.000 0.443 50 D N 0.815 121.180 120.400 -0.059 0.000 2.104 50 D HA -0.162 4.474 4.640 -0.007 0.000 0.194 50 D C 1.844 178.092 176.300 -0.087 0.000 0.994 50 D CA 1.129 55.095 54.000 -0.056 0.000 0.830 50 D CB -0.268 40.487 40.800 -0.074 0.000 0.959 50 D HN 0.201 nan 8.370 nan 0.000 0.452 51 L N 0.340 121.456 121.223 -0.179 0.000 2.156 51 L HA 0.062 4.397 4.340 -0.007 0.000 0.208 51 L C 1.981 178.731 176.870 -0.200 0.000 1.095 51 L CA 1.446 56.099 54.840 -0.312 0.000 0.770 51 L CB -0.737 40.976 42.059 -0.577 0.000 0.914 51 L HN -0.022 nan 8.230 nan 0.000 0.439 52 A N -0.857 121.909 122.820 -0.090 0.000 1.898 52 A HA -0.178 4.137 4.320 -0.007 0.000 0.216 52 A C 2.196 179.905 177.584 0.207 0.000 1.181 52 A CA 1.634 53.715 52.037 0.072 0.000 0.620 52 A CB -0.519 18.526 19.000 0.075 0.000 0.819 52 A HN 0.560 nan 8.150 nan 0.000 0.442 53 E N -0.118 120.179 120.200 0.162 0.000 2.072 53 E HA -0.097 4.248 4.350 -0.007 0.000 0.191 53 E C 2.304 179.086 176.600 0.305 0.000 0.985 53 E CA 1.259 57.856 56.400 0.330 0.000 0.801 53 E CB -0.116 29.741 29.700 0.262 0.000 0.750 53 E HN 0.577 nan 8.360 nan 0.000 0.452 54 S N 0.110 115.893 115.700 0.139 0.000 2.383 54 S HA -0.187 4.279 4.470 -0.007 0.000 0.227 54 S C 1.770 176.428 174.600 0.096 0.000 1.026 54 S CA 1.304 59.552 58.200 0.079 0.000 0.981 54 S CB -0.310 62.889 63.200 -0.003 0.000 0.818 54 S HN 0.356 nan 8.310 nan 0.000 0.472 55 H N 0.383 119.455 119.070 0.003 0.000 2.293 55 H HA -0.057 4.495 4.556 -0.007 0.000 0.300 55 H C 0.731 176.032 175.328 -0.044 0.000 1.082 55 H CA 1.635 57.654 56.048 -0.047 0.000 1.308 55 H CB -0.264 29.444 29.762 -0.090 0.000 1.375 55 H HN 0.370 nan 8.280 nan 0.000 0.495 56 Y N 0.465 120.890 120.300 0.209 0.000 2.596 56 Y HA 0.356 4.902 4.550 -0.007 0.000 0.316 56 Y C 1.990 177.995 175.900 0.176 0.000 1.156 56 Y CA 0.118 58.368 58.100 0.249 0.000 1.300 56 Y CB -0.799 38.024 38.460 0.606 0.000 1.130 56 Y HN 0.396 nan 8.280 nan 0.000 0.518 57 A N 0.842 123.754 122.820 0.154 0.000 1.896 57 A HA -0.318 3.998 4.320 -0.007 0.000 0.220 57 A C 2.308 179.803 177.584 -0.149 0.000 1.206 57 A CA 2.264 54.292 52.037 -0.015 0.000 0.647 57 A CB -0.580 18.412 19.000 -0.015 0.000 0.828 57 A HN 0.623 nan 8.150 nan 0.000 0.455 58 E N -1.084 119.026 120.200 -0.149 0.000 2.273 58 E HA -0.279 4.066 4.350 -0.007 0.000 0.198 58 E C 1.042 177.543 176.600 -0.166 0.000 1.002 58 E CA 1.614 57.903 56.400 -0.185 0.000 0.828 58 E CB -0.567 28.988 29.700 -0.243 0.000 0.747 58 E HN 0.789 nan 8.360 nan 0.000 0.491 59 H N 1.164 120.181 119.070 -0.088 0.000 2.586 59 H HA 0.128 4.680 4.556 -0.007 0.000 0.273 59 H C 1.730 176.650 175.328 -0.681 0.000 0.997 59 H CA 0.946 56.880 56.048 -0.189 0.000 1.177 59 H CB 0.291 30.146 29.762 0.155 0.000 1.471 59 H HN 0.408 nan 8.280 nan 0.000 0.538 60 K N 0.827 120.661 120.400 -0.942 0.000 2.228 60 K HA -0.191 4.124 4.320 -0.007 0.000 0.205 60 K C 1.268 177.496 176.600 -0.620 0.000 1.045 60 K CA 1.713 57.145 56.287 -1.426 0.000 0.931 60 K CB 0.221 32.206 32.500 -0.858 0.000 0.727 60 K HN -0.037 nan 8.250 nan 0.000 0.458 61 E N 0.631 120.611 120.200 -0.366 0.000 2.472 61 E HA 0.129 4.475 4.350 -0.007 0.000 0.196 61 E C -0.266 176.210 176.600 -0.206 0.000 1.033 61 E CA 0.042 56.317 56.400 -0.209 0.000 0.886 61 E CB 0.366 29.984 29.700 -0.136 0.000 0.944 61 E HN 0.233 nan 8.360 nan 0.000 0.492 62 R N -0.172 120.126 120.500 -0.337 0.000 2.528 62 R HA 0.233 4.569 4.340 -0.007 0.000 0.271 62 R C -1.542 174.474 176.300 -0.472 0.000 1.056 62 R CA -1.390 54.417 56.100 -0.488 0.000 1.117 62 R CB 0.045 29.751 30.300 -0.990 0.000 1.085 62 R HN -0.083 nan 8.270 nan 0.000 0.530 63 P HA -0.184 nan 4.420 nan 0.000 0.214 63 P C 0.763 178.000 177.300 -0.105 0.000 1.163 63 P CA 1.347 64.369 63.100 -0.129 0.000 0.883 63 P CB -0.042 31.660 31.700 0.003 0.000 0.788 64 F N -2.238 117.725 119.950 0.023 0.000 2.333 64 F HA -0.101 4.422 4.527 -0.007 0.000 0.300 64 F C 2.024 177.850 175.800 0.044 0.000 1.083 64 F CA 0.249 58.247 58.000 -0.003 0.000 1.395 64 F CB -1.925 37.030 39.000 -0.075 0.000 1.056 64 F HN -0.190 nan 8.300 nan 0.000 0.529 65 F N 2.628 122.354 119.950 -0.373 0.000 2.063 65 F HA -0.199 4.323 4.527 -0.007 0.000 0.297 65 F C 2.458 178.266 175.800 0.013 0.000 1.099 65 F CA 1.677 59.598 58.000 -0.130 0.000 1.220 65 F CB -1.127 37.776 39.000 -0.163 0.000 0.972 65 F HN 0.109 nan 8.300 nan 0.000 0.487 66 G N -0.844 107.923 108.800 -0.056 0.000 2.513 66 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.219 66 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.219 66 G C 1.935 176.782 174.900 -0.087 0.000 1.160 66 G CA 0.936 45.959 45.100 -0.130 0.000 0.767 66 G HN 0.723 nan 8.290 nan 0.000 0.571 67 G N 0.322 109.123 108.800 0.001 0.000 2.422 67 G HA2 -0.040 3.916 3.960 -0.007 0.000 0.218 67 G HA3 -0.040 3.916 3.960 -0.007 0.000 0.218 67 G C 1.787 176.730 174.900 0.073 0.000 1.140 67 G CA 0.567 45.691 45.100 0.042 0.000 0.775 67 G HN 0.422 nan 8.290 nan 0.000 0.545 68 L N 0.205 121.448 121.223 0.033 0.000 1.994 68 L HA -0.092 4.243 4.340 -0.007 0.000 0.208 68 L C 3.005 179.939 176.870 0.107 0.000 1.071 68 L CA 0.770 55.623 54.840 0.023 0.000 0.745 68 L CB -0.619 41.311 42.059 -0.216 0.000 0.892 68 L HN 0.089 nan 8.230 nan 0.000 0.431 69 V N -0.888 118.990 119.914 -0.060 0.000 2.343 69 V HA -0.276 3.840 4.120 -0.007 0.000 0.247 69 V C 2.595 178.702 176.094 0.023 0.000 1.051 69 V CA 2.016 64.295 62.300 -0.036 0.000 1.036 69 V CB -0.425 31.206 31.823 -0.321 0.000 0.654 69 V HN 0.363 nan 8.190 nan 0.000 0.451 70 S N -0.557 115.152 115.700 0.016 0.000 2.382 70 S HA -0.152 4.314 4.470 -0.007 0.000 0.228 70 S C 1.747 176.427 174.600 0.134 0.000 1.027 70 S CA 1.708 59.942 58.200 0.056 0.000 0.991 70 S CB -0.368 62.864 63.200 0.052 0.000 0.823 70 S HN 0.617 nan 8.310 nan 0.000 0.469 71 F N 1.729 121.701 119.950 0.036 0.000 2.149 71 F HA 0.190 4.712 4.527 -0.008 0.000 0.294 71 F C 1.809 177.664 175.800 0.091 0.000 1.095 71 F CA 0.566 58.601 58.000 0.058 0.000 1.276 71 F CB -0.477 38.559 39.000 0.060 0.000 1.023 71 F HN 0.104 nan 8.300 nan 0.000 0.480 72 I N 0.273 120.805 120.570 -0.063 0.000 2.700 72 I HA -0.240 3.926 4.170 -0.007 0.000 0.261 72 I C 1.614 177.667 176.117 -0.107 0.000 1.219 72 I CA 1.821 63.049 61.300 -0.119 0.000 1.463 72 I CB -0.289 37.838 38.000 0.211 0.000 1.092 72 I HN 0.402 nan 8.210 nan 0.000 0.452 73 T N -3.626 110.888 114.554 -0.067 0.000 3.069 73 T HA 0.061 4.406 4.350 -0.007 0.000 0.252 73 T C 1.707 176.367 174.700 -0.067 0.000 1.053 73 T CA 0.409 62.476 62.100 -0.056 0.000 0.964 73 T CB -0.157 68.693 68.868 -0.030 0.000 1.005 73 T HN 0.382 nan 8.240 nan 0.000 0.532 74 S N 0.433 116.073 115.700 -0.100 0.000 2.515 74 S HA 0.446 4.912 4.470 -0.007 0.000 0.231 74 S C 1.082 175.643 174.600 -0.066 0.000 0.987 74 S CA 0.260 58.429 58.200 -0.052 0.000 0.936 74 S CB -0.324 62.886 63.200 0.016 0.000 0.766 74 S HN 0.915 nan 8.310 nan 0.000 0.528 75 G N 0.785 109.517 108.800 -0.113 0.000 2.554 75 G HA2 0.525 4.480 3.960 -0.007 0.000 0.306 75 G HA3 0.525 4.480 3.960 -0.007 0.000 0.306 75 G C -3.512 171.346 174.900 -0.071 0.000 1.320 75 G CA -1.045 44.010 45.100 -0.075 0.000 0.800 75 G HN 0.086 nan 8.290 nan 0.000 0.481 76 P HA 0.455 nan 4.420 nan 0.000 0.271 76 P C -0.660 176.632 177.300 -0.014 0.000 1.216 76 P CA -0.089 63.000 63.100 -0.018 0.000 0.776 76 P CB 1.865 33.561 31.700 -0.007 0.000 0.881 77 V N 3.310 123.237 119.914 0.022 0.000 2.823 77 V HA 0.275 4.390 4.120 -0.007 0.000 0.312 77 V C 0.078 176.203 176.094 0.051 0.000 1.072 77 V CA -0.829 61.493 62.300 0.036 0.000 0.937 77 V CB 2.583 34.468 31.823 0.102 0.000 1.013 77 V HN 0.244 nan 8.190 nan 0.000 0.430 78 V N 3.715 123.643 119.914 0.024 0.000 2.293 78 V HA 0.657 4.773 4.120 -0.007 0.000 0.275 78 V C 0.475 176.573 176.094 0.006 0.000 1.021 78 V CA -0.434 61.886 62.300 0.034 0.000 0.815 78 V CB 1.189 33.029 31.823 0.028 0.000 1.025 78 V HN 0.988 nan 8.190 nan 0.000 0.448 79 A N 7.368 130.234 122.820 0.077 0.000 2.316 79 A HA 0.999 5.315 4.320 -0.007 0.000 0.284 79 A C -0.214 177.533 177.584 0.271 0.000 1.115 79 A CA -0.398 51.702 52.037 0.105 0.000 0.812 79 A CB 0.878 20.095 19.000 0.363 0.000 1.064 79 A HN 1.057 nan 8.150 nan 0.000 0.489 80 M N 0.342 120.000 119.600 0.097 0.000 2.562 80 M HA 0.652 5.128 4.480 -0.007 0.000 0.281 80 M C -2.172 173.957 176.300 -0.284 0.000 1.195 80 M CA -0.721 54.562 55.300 -0.028 0.000 0.888 80 M CB 1.726 34.287 32.600 -0.065 0.000 1.731 80 M HN 0.277 nan 8.290 nan 0.000 0.493 81 V N 2.216 121.870 119.914 -0.434 0.000 2.531 81 V HA 0.634 4.750 4.120 -0.007 0.000 0.301 81 V C -1.415 174.464 176.094 -0.358 0.000 1.034 81 V CA -0.275 61.801 62.300 -0.372 0.000 0.865 81 V CB 1.921 33.435 31.823 -0.515 0.000 0.995 81 V HN 0.752 nan 8.190 nan 0.000 0.424 82 F N 2.463 122.261 119.950 -0.254 0.000 2.480 82 F HA 0.592 5.114 4.527 -0.008 0.000 0.329 82 F C 0.319 176.013 175.800 -0.177 0.000 1.091 82 F CA -0.425 57.464 58.000 -0.184 0.000 0.972 82 F CB 1.892 40.748 39.000 -0.240 0.000 1.150 82 F HN 0.504 nan 8.300 nan 0.000 0.467 83 E N 1.529 121.792 120.200 0.105 0.000 2.212 83 E HA 0.748 5.093 4.350 -0.007 0.000 0.268 83 E C -0.563 176.154 176.600 0.195 0.000 0.902 83 E CA -0.668 55.771 56.400 0.064 0.000 0.779 83 E CB 1.979 31.702 29.700 0.038 0.000 1.172 83 E HN 0.848 nan 8.360 nan 0.000 0.409 84 G N 2.590 111.477 108.800 0.145 0.000 2.321 84 G HA2 0.037 3.993 3.960 -0.007 0.000 0.298 84 G HA3 0.037 3.993 3.960 -0.007 0.000 0.298 84 G C -1.536 173.507 174.900 0.239 0.000 1.385 84 G CA -0.998 44.326 45.100 0.373 0.000 0.856 84 G HN 0.535 nan 8.290 nan 0.000 0.584 85 K N 0.173 120.798 120.400 0.376 0.000 2.412 85 K HA 0.444 4.759 4.320 -0.007 0.000 0.284 85 K C 1.273 178.020 176.600 0.244 0.000 1.046 85 K CA 0.974 57.407 56.287 0.244 0.000 0.999 85 K CB 0.047 32.749 32.500 0.337 0.000 0.941 85 K HN 2.160 nan 8.250 nan 0.000 0.474 86 G N 3.151 112.016 108.800 0.109 0.000 2.321 86 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.287 86 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.287 86 G C 0.569 175.483 174.900 0.024 0.000 1.018 86 G CA 0.429 45.573 45.100 0.074 0.000 0.855 86 G HN 0.615 nan 8.290 nan 0.000 0.507 87 V N -0.582 119.249 119.914 -0.138 0.000 2.407 87 V HA -0.184 3.932 4.120 -0.007 0.000 0.248 87 V C 2.701 178.607 176.094 -0.314 0.000 1.055 87 V CA 2.796 64.776 62.300 -0.533 0.000 1.049 87 V CB -0.141 31.199 31.823 -0.806 0.000 0.662 87 V HN 0.445 nan 8.190 nan 0.000 0.455 88 V N 0.659 120.472 119.914 -0.168 0.000 2.343 88 V HA -0.199 3.917 4.120 -0.007 0.000 0.247 88 V C 2.823 178.879 176.094 -0.063 0.000 1.051 88 V CA 2.242 64.477 62.300 -0.109 0.000 1.036 88 V CB -1.277 30.510 31.823 -0.060 0.000 0.654 88 V HN 0.660 nan 8.190 nan 0.000 0.451 89 A N -1.175 121.629 122.820 -0.028 0.000 1.898 89 A HA -0.148 4.168 4.320 -0.007 0.000 0.214 89 A C 2.509 180.111 177.584 0.031 0.000 1.183 89 A CA 1.791 53.831 52.037 0.005 0.000 0.622 89 A CB -0.633 18.379 19.000 0.019 0.000 0.824 89 A HN 0.431 nan 8.150 nan 0.000 0.444 90 S N -0.378 115.359 115.700 0.062 0.000 2.383 90 S HA -0.020 4.445 4.470 -0.007 0.000 0.227 90 S C 2.198 176.888 174.600 0.151 0.000 1.026 90 S CA 1.413 59.700 58.200 0.145 0.000 0.981 90 S CB -0.421 62.981 63.200 0.336 0.000 0.818 90 S HN 0.752 nan 8.310 nan 0.000 0.472 91 A N 1.831 124.700 122.820 0.082 0.000 1.883 91 A HA -0.121 4.195 4.320 -0.007 0.000 0.217 91 A C 2.196 179.837 177.584 0.096 0.000 1.186 91 A CA 1.512 53.630 52.037 0.134 0.000 0.624 91 A CB -0.581 18.345 19.000 -0.124 0.000 0.822 91 A HN 0.603 nan 8.150 nan 0.000 0.444 92 R N -1.210 119.302 120.500 0.021 0.000 2.092 92 R HA -0.067 4.269 4.340 -0.007 0.000 0.231 92 R C 2.065 178.380 176.300 0.026 0.000 1.119 92 R CA 1.236 57.342 56.100 0.011 0.000 0.970 92 R CB -0.551 29.744 30.300 -0.007 0.000 0.864 92 R HN 0.473 nan 8.270 nan 0.000 0.440 93 L N 0.913 122.156 121.223 0.034 0.000 2.083 93 L HA -0.111 4.225 4.340 -0.007 0.000 0.209 93 L C 1.985 178.863 176.870 0.014 0.000 1.083 93 L CA 1.755 56.609 54.840 0.024 0.000 0.752 93 L CB -0.247 41.831 42.059 0.031 0.000 0.899 93 L HN 0.152 nan 8.230 nan 0.000 0.433 94 M N -1.583 118.034 119.600 0.028 0.000 2.288 94 M HA -0.118 4.358 4.480 -0.007 0.000 0.266 94 M C 2.176 178.475 176.300 -0.002 0.000 1.072 94 M CA 1.367 56.657 55.300 -0.018 0.000 1.132 94 M CB -0.233 32.321 32.600 -0.076 0.000 1.386 94 M HN 0.225 nan 8.290 nan 0.000 0.432 95 I N -0.057 120.543 120.570 0.050 0.000 2.202 95 I HA -0.092 4.074 4.170 -0.007 0.000 0.242 95 I C 1.441 177.572 176.117 0.022 0.000 1.091 95 I CA 1.190 62.522 61.300 0.054 0.000 1.368 95 I CB -0.539 37.493 38.000 0.054 0.000 1.058 95 I HN 0.503 nan 8.210 nan 0.000 0.410 96 G N 0.192 108.998 108.800 0.010 0.000 2.341 96 G HA2 -0.087 3.869 3.960 -0.007 0.000 0.196 96 G HA3 -0.087 3.869 3.960 -0.007 0.000 0.196 96 G C -0.583 174.320 174.900 0.004 0.000 1.231 96 G CA -0.279 44.820 45.100 -0.003 0.000 1.155 96 G HN 0.390 nan 8.290 nan 0.000 0.529 97 V N -2.861 117.054 119.914 0.001 0.000 3.103 97 V HA 0.834 4.949 4.120 -0.007 0.000 0.318 97 V C 1.648 177.745 176.094 0.006 0.000 1.114 97 V CA 0.857 63.159 62.300 0.003 0.000 1.020 97 V CB 0.865 32.687 31.823 -0.002 0.000 1.085 97 V HN 1.456 nan 8.190 nan 0.000 0.446 98 T N 0.775 115.332 114.554 0.004 0.000 2.649 98 T HA -0.248 4.098 4.350 -0.007 0.000 0.268 98 T C 0.937 175.630 174.700 -0.012 0.000 1.036 98 T CA 2.482 64.581 62.100 -0.002 0.000 1.157 98 T CB -0.603 68.252 68.868 -0.021 0.000 0.861 98 T HN 0.864 nan 8.240 nan 0.000 0.445 99 N N 1.922 120.612 118.700 -0.017 0.000 2.439 99 N HA 0.093 4.828 4.740 -0.007 0.000 0.249 99 N C -1.985 173.518 175.510 -0.011 0.000 1.003 99 N CA -2.062 50.976 53.050 -0.019 0.000 0.942 99 N CB 1.663 40.136 38.487 -0.024 0.000 1.115 99 N HN 0.028 nan 8.380 nan 0.000 0.505 100 P HA -0.151 nan 4.420 nan 0.000 0.221 100 P C 1.291 178.583 177.300 -0.013 0.000 1.145 100 P CA 0.934 64.032 63.100 -0.002 0.000 0.795 100 P CB 0.352 32.061 31.700 0.015 0.000 0.775 101 L N -0.958 120.257 121.223 -0.014 0.000 2.275 101 L HA -0.036 4.300 4.340 -0.007 0.000 0.215 101 L C 2.348 179.206 176.870 -0.020 0.000 1.119 101 L CA 1.236 56.066 54.840 -0.017 0.000 0.790 101 L CB -0.686 41.364 42.059 -0.015 0.000 0.919 101 L HN -0.039 nan 8.230 nan 0.000 0.443 102 A N -1.527 121.281 122.820 -0.019 0.000 2.348 102 A HA 0.169 4.484 4.320 -0.007 0.000 0.224 102 A C 1.004 178.574 177.584 -0.022 0.000 1.227 102 A CA -0.118 51.908 52.037 -0.019 0.000 0.885 102 A CB 0.076 19.066 19.000 -0.017 0.000 0.933 102 A HN 0.209 nan 8.150 nan 0.000 0.506 103 S N 1.121 116.806 115.700 -0.025 0.000 2.548 103 S HA 0.524 4.990 4.470 -0.007 0.000 0.277 103 S C 0.546 175.120 174.600 -0.043 0.000 1.315 103 S CA -0.122 58.060 58.200 -0.030 0.000 1.050 103 S CB 1.112 64.295 63.200 -0.028 0.000 0.918 103 S HN 0.648 nan 8.310 nan 0.000 0.497 104 A N 4.837 127.631 122.820 -0.043 0.000 2.445 104 A HA 0.455 4.770 4.320 -0.007 0.000 0.242 104 A C -2.428 175.112 177.584 -0.073 0.000 1.075 104 A CA -1.289 50.718 52.037 -0.051 0.000 0.777 104 A CB -0.512 18.462 19.000 -0.043 0.000 1.013 104 A HN 0.480 nan 8.150 nan 0.000 0.493 105 P HA 0.320 nan 4.420 nan 0.000 0.266 105 P C 1.046 178.283 177.300 -0.105 0.000 1.195 105 P CA 1.673 64.712 63.100 -0.103 0.000 0.768 105 P CB 0.855 32.506 31.700 -0.083 0.000 0.838 106 G N 1.363 110.079 108.800 -0.139 0.000 2.339 106 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.209 106 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.209 106 G C 0.274 175.092 174.900 -0.136 0.000 1.015 106 G CA 0.181 45.206 45.100 -0.125 0.000 0.635 106 G HN 0.747 nan 8.290 nan 0.000 0.499 107 S N 0.433 116.056 115.700 -0.130 0.000 2.632 107 S HA 0.729 5.194 4.470 -0.007 0.000 0.271 107 S C 1.527 176.043 174.600 -0.140 0.000 1.260 107 S CA -0.151 57.984 58.200 -0.108 0.000 1.010 107 S CB 1.862 65.021 63.200 -0.068 0.000 0.965 107 S HN 0.325 nan 8.310 nan 0.000 0.534 108 I N 0.984 121.515 120.570 -0.065 0.000 2.091 108 I HA -0.222 3.943 4.170 -0.007 0.000 0.239 108 I C 2.989 179.112 176.117 0.010 0.000 1.061 108 I CA 1.584 62.896 61.300 0.020 0.000 1.317 108 I CB -0.329 37.752 38.000 0.135 0.000 1.031 108 I HN 0.692 nan 8.210 nan 0.000 0.401 109 R N 0.425 120.941 120.500 0.026 0.000 2.096 109 R HA -0.106 4.230 4.340 -0.007 0.000 0.235 109 R C 2.403 178.679 176.300 -0.041 0.000 1.127 109 R CA 1.361 57.479 56.100 0.030 0.000 0.968 109 R CB -0.719 29.600 30.300 0.031 0.000 0.861 109 R HN 0.499 nan 8.270 nan 0.000 0.440 110 G N 0.807 109.555 108.800 -0.087 0.000 2.442 110 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.219 110 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.219 110 G C 0.871 175.659 174.900 -0.186 0.000 1.141 110 G CA 1.021 46.053 45.100 -0.112 0.000 0.763 110 G HN 0.240 nan 8.290 nan 0.000 0.554 111 D N -0.285 119.901 120.400 -0.356 0.000 2.216 111 D HA 0.060 4.695 4.640 -0.007 0.000 0.208 111 D C 1.451 177.399 176.300 -0.587 0.000 0.960 111 D CA 0.607 54.238 54.000 -0.616 0.000 0.861 111 D CB 0.013 40.122 40.800 -1.152 0.000 0.985 111 D HN 0.416 nan 8.370 nan 0.000 0.493 112 F N -0.050 119.901 119.950 0.001 0.000 2.767 112 F HA 0.353 4.875 4.527 -0.008 0.000 0.323 112 F C 1.305 177.112 175.800 0.011 0.000 1.091 112 F CA -0.616 57.388 58.000 0.008 0.000 1.192 112 F CB 0.326 39.335 39.000 0.014 0.000 1.056 112 F HN -0.245 nan 8.300 nan 0.000 0.571 113 G N -0.099 108.780 108.800 0.133 0.000 2.417 113 G HA2 0.494 4.450 3.960 -0.007 0.000 0.334 113 G HA3 0.494 4.450 3.960 -0.007 0.000 0.334 113 G C -0.197 174.729 174.900 0.044 0.000 1.150 113 G CA -0.202 44.952 45.100 0.091 0.000 0.923 113 G HN -0.032 nan 8.290 nan 0.000 0.485 114 V N 0.036 119.969 119.914 0.032 0.000 3.359 114 V HA 0.266 4.382 4.120 -0.007 0.000 0.270 114 V C -0.521 175.571 176.094 -0.003 0.000 1.583 114 V CA 0.419 62.726 62.300 0.012 0.000 1.019 114 V CB 0.803 32.635 31.823 0.015 0.000 0.831 114 V HN 0.645 nan 8.190 nan 0.000 0.426 115 D N -0.796 119.600 120.400 -0.008 0.000 2.575 115 D HA 0.248 4.884 4.640 -0.007 0.000 0.236 115 D C 0.646 176.926 176.300 -0.033 0.000 1.075 115 D CA 0.355 54.338 54.000 -0.029 0.000 0.860 115 D CB 2.720 43.493 40.800 -0.046 0.000 1.475 115 D HN -0.050 nan 8.370 nan 0.000 0.474 116 V N 3.202 123.088 119.914 -0.047 0.000 2.809 116 V HA 0.096 4.211 4.120 -0.007 0.000 0.256 116 V C 1.571 177.622 176.094 -0.072 0.000 1.080 116 V CA 2.363 64.630 62.300 -0.054 0.000 1.102 116 V CB -0.163 31.615 31.823 -0.074 0.000 0.705 116 V HN 0.643 nan 8.190 nan 0.000 0.475 117 G N 0.085 108.824 108.800 -0.101 0.000 2.551 117 G HA2 -0.009 3.946 3.960 -0.007 0.000 0.216 117 G HA3 -0.009 3.946 3.960 -0.007 0.000 0.216 117 G C 1.052 175.828 174.900 -0.206 0.000 1.137 117 G CA -0.127 44.882 45.100 -0.151 0.000 0.798 117 G HN 0.430 nan 8.290 nan 0.000 0.536 118 R N 1.311 121.726 120.500 -0.142 0.000 3.057 118 R HA 0.148 4.484 4.340 -0.007 0.000 0.291 118 R C -0.274 176.039 176.300 0.021 0.000 1.394 118 R CA -0.412 55.628 56.100 -0.100 0.000 1.630 118 R CB 0.157 30.394 30.300 -0.105 0.000 1.268 118 R HN 0.407 nan 8.270 nan 0.000 0.621 119 N N 1.108 119.848 118.700 0.067 0.000 2.451 119 N HA 0.053 4.789 4.740 -0.007 0.000 0.264 119 N C 0.809 176.400 175.510 0.135 0.000 1.167 119 N CA -0.412 52.692 53.050 0.090 0.000 0.898 119 N CB -0.209 38.318 38.487 0.067 0.000 1.176 119 N HN 0.368 nan 8.380 nan 0.000 0.507 120 I N -1.731 118.934 120.570 0.159 0.000 4.318 120 I HA -0.393 3.773 4.170 -0.007 0.000 0.080 120 I C 0.449 176.659 176.117 0.154 0.000 0.575 120 I CA 1.969 63.365 61.300 0.161 0.000 1.064 120 I CB -0.920 37.173 38.000 0.154 0.000 0.950 120 I HN 0.469 nan 8.210 nan 0.000 0.178 121 I N -1.258 119.401 120.570 0.150 0.000 2.865 121 I HA 0.543 4.709 4.170 -0.007 0.000 0.302 121 I C -0.595 175.613 176.117 0.151 0.000 1.140 121 I CA -0.788 60.585 61.300 0.123 0.000 1.021 121 I CB 2.051 40.106 38.000 0.092 0.000 1.233 121 I HN 0.230 nan 8.210 nan 0.000 0.427 122 H N 4.308 123.397 119.070 0.031 0.000 2.524 122 H HA 0.829 5.381 4.556 -0.007 0.000 0.353 122 H C -0.917 174.390 175.328 -0.034 0.000 1.136 122 H CA -0.307 55.785 56.048 0.073 0.000 1.193 122 H CB 2.051 31.912 29.762 0.165 0.000 1.558 122 H HN 0.735 nan 8.280 nan 0.000 0.515 123 G N 2.061 110.382 108.800 -0.799 0.000 2.682 123 G HA2 0.389 4.345 3.960 -0.007 0.000 0.300 123 G HA3 0.389 4.345 3.960 -0.007 0.000 0.300 123 G C -1.126 173.446 174.900 -0.546 0.000 1.391 123 G CA -0.852 43.923 45.100 -0.542 0.000 0.990 123 G HN 0.690 nan 8.290 nan 0.000 0.501 124 S N 0.011 115.581 115.700 -0.218 0.000 2.560 124 S HA 0.133 4.599 4.470 -0.007 0.000 0.284 124 S C 0.990 175.564 174.600 -0.044 0.000 1.327 124 S CA 0.471 58.658 58.200 -0.022 0.000 1.055 124 S CB 1.158 64.403 63.200 0.075 0.000 0.868 124 S HN 0.805 nan 8.310 nan 0.000 0.506 125 D N -0.336 120.069 120.400 0.008 0.000 2.350 125 D HA 0.122 4.758 4.640 -0.007 0.000 0.213 125 D C 0.384 176.691 176.300 0.012 0.000 1.031 125 D CA -0.038 53.967 54.000 0.010 0.000 0.861 125 D CB 0.101 40.923 40.800 0.036 0.000 0.926 125 D HN 0.401 nan 8.370 nan 0.000 0.520 126 S N -2.161 113.547 115.700 0.014 0.000 2.595 126 S HA 0.245 4.711 4.470 -0.007 0.000 0.270 126 S C 0.438 175.045 174.600 0.011 0.000 1.145 126 S CA -0.595 57.612 58.200 0.011 0.000 0.825 126 S CB 1.158 64.368 63.200 0.015 0.000 1.107 126 S HN -0.178 nan 8.310 nan 0.000 0.461 127 V N 1.380 121.297 119.914 0.005 0.000 2.490 127 V HA -0.130 3.985 4.120 -0.007 0.000 0.250 127 V C 2.402 178.503 176.094 0.012 0.000 1.061 127 V CA 2.512 64.815 62.300 0.004 0.000 1.064 127 V CB -1.248 30.575 31.823 -0.001 0.000 0.670 127 V HN 0.898 nan 8.190 nan 0.000 0.461 128 E N 0.835 121.043 120.200 0.013 0.000 2.047 128 E HA -0.163 4.183 4.350 -0.007 0.000 0.191 128 E C 2.440 179.053 176.600 0.022 0.000 0.987 128 E CA 1.637 58.046 56.400 0.014 0.000 0.799 128 E CB -0.488 29.219 29.700 0.011 0.000 0.752 128 E HN 0.737 nan 8.360 nan 0.000 0.449 129 S N 0.465 116.183 115.700 0.030 0.000 2.387 129 S HA 0.011 4.477 4.470 -0.007 0.000 0.226 129 S C 2.210 176.852 174.600 0.070 0.000 1.026 129 S CA 0.734 58.962 58.200 0.046 0.000 0.972 129 S CB -0.288 62.946 63.200 0.056 0.000 0.814 129 S HN 0.260 nan 8.310 nan 0.000 0.477 130 A N 3.276 126.135 122.820 0.066 0.000 1.865 130 A HA -0.141 4.175 4.320 -0.007 0.000 0.217 130 A C 2.163 179.788 177.584 0.067 0.000 1.191 130 A CA 1.822 53.909 52.037 0.084 0.000 0.623 130 A CB -1.092 17.933 19.000 0.042 0.000 0.826 130 A HN 0.571 nan 8.150 nan 0.000 0.444 131 N N -0.574 118.149 118.700 0.039 0.000 2.205 131 N HA -0.164 4.572 4.740 -0.007 0.000 0.186 131 N C 1.820 177.351 175.510 0.035 0.000 1.015 131 N CA 1.408 54.476 53.050 0.031 0.000 0.862 131 N CB -0.477 38.021 38.487 0.018 0.000 0.986 131 N HN 0.626 nan 8.380 nan 0.000 0.429 132 R N 1.253 121.775 120.500 0.036 0.000 2.057 132 R HA -0.030 4.306 4.340 -0.007 0.000 0.229 132 R C 1.678 178.005 176.300 0.045 0.000 1.136 132 R CA 1.237 57.357 56.100 0.033 0.000 0.952 132 R CB 0.021 30.336 30.300 0.026 0.000 0.848 132 R HN 0.266 nan 8.270 nan 0.000 0.430 133 E N 0.323 120.551 120.200 0.047 0.000 2.077 133 E HA -0.181 4.165 4.350 -0.007 0.000 0.193 133 E C 2.069 178.635 176.600 -0.058 0.000 0.989 133 E CA 1.411 57.811 56.400 0.000 0.000 0.800 133 E CB -0.108 29.561 29.700 -0.052 0.000 0.746 133 E HN 0.396 nan 8.360 nan 0.000 0.452 134 I N 1.139 121.716 120.570 0.012 0.000 2.208 134 I HA -0.288 3.878 4.170 -0.007 0.000 0.245 134 I C 2.453 178.695 176.117 0.208 0.000 1.097 134 I CA 1.090 62.462 61.300 0.121 0.000 1.363 134 I CB -0.272 37.768 38.000 0.067 0.000 1.051 134 I HN 0.095 nan 8.210 nan 0.000 0.413 135 A N 0.111 123.000 122.820 0.115 0.000 2.066 135 A HA -0.078 4.237 4.320 -0.007 0.000 0.218 135 A C 2.327 179.950 177.584 0.065 0.000 1.157 135 A CA 0.904 52.996 52.037 0.092 0.000 0.670 135 A CB -0.466 18.563 19.000 0.048 0.000 0.804 135 A HN 0.415 nan 8.150 nan 0.000 0.453 136 L N -2.256 119.007 121.223 0.066 0.000 2.095 136 L HA -0.100 4.236 4.340 -0.007 0.000 0.204 136 L C 2.181 178.938 176.870 -0.188 0.000 1.080 136 L CA 1.289 56.101 54.840 -0.047 0.000 0.759 136 L CB -0.193 41.865 42.059 -0.002 0.000 0.914 136 L HN 0.664 nan 8.230 nan 0.000 0.439 137 W N -1.194 119.998 121.300 -0.179 0.000 2.704 137 W HA 0.093 4.749 4.660 -0.006 0.000 0.266 137 W C 0.247 176.513 176.519 -0.422 0.000 1.266 137 W CA -0.397 56.777 57.345 -0.285 0.000 1.377 137 W CB -0.030 29.246 29.460 -0.306 0.000 1.082 137 W HN -0.145 nan 8.180 nan 0.000 0.608 138 F N 1.020 121.050 119.950 0.133 0.000 2.508 138 F HA 0.416 4.939 4.527 -0.007 0.000 0.325 138 F C 0.433 176.254 175.800 0.035 0.000 1.090 138 F CA -1.761 56.294 58.000 0.092 0.000 0.945 138 F CB 1.047 40.113 39.000 0.110 0.000 1.156 138 F HN -0.529 nan 8.300 nan 0.000 0.463 139 K N 3.288 123.773 120.400 0.143 0.000 2.144 139 K HA 0.278 4.594 4.320 -0.007 0.000 0.270 139 K C -1.925 174.742 176.600 0.112 0.000 1.005 139 K CA -1.500 54.837 56.287 0.082 0.000 0.932 139 K CB 0.990 33.509 32.500 0.032 0.000 1.021 139 K HN 0.219 nan 8.250 nan 0.000 0.462 140 P HA -0.204 nan 4.420 nan 0.000 0.217 140 P C 0.098 177.433 177.300 0.057 0.000 1.148 140 P CA 1.369 64.506 63.100 0.062 0.000 0.828 140 P CB 0.250 31.973 31.700 0.038 0.000 0.783 141 E N -0.411 119.820 120.200 0.052 0.000 2.338 141 E HA -0.141 4.205 4.350 -0.007 0.000 0.197 141 E C 1.433 178.069 176.600 0.059 0.000 1.007 141 E CA 0.818 57.244 56.400 0.043 0.000 0.849 141 E CB -0.648 29.070 29.700 0.031 0.000 0.774 141 E HN 0.487 nan 8.360 nan 0.000 0.506 142 E N 0.124 120.383 120.200 0.097 0.000 2.478 142 E HA 0.097 4.443 4.350 -0.007 0.000 0.194 142 E C -0.038 176.646 176.600 0.140 0.000 1.045 142 E CA 0.043 56.528 56.400 0.140 0.000 0.868 142 E CB 0.311 30.144 29.700 0.223 0.000 0.885 142 E HN 0.217 nan 8.360 nan 0.000 0.505 143 L N 1.810 123.086 121.223 0.088 0.000 2.317 143 L HA 0.353 4.689 4.340 -0.007 0.000 0.281 143 L C -0.021 176.852 176.870 0.004 0.000 1.024 143 L CA -0.809 54.044 54.840 0.022 0.000 0.810 143 L CB 1.605 43.665 42.059 0.001 0.000 1.240 143 L HN -0.039 nan 8.230 nan 0.000 0.427 144 L N 1.768 122.980 121.223 -0.019 0.000 2.456 144 L HA 0.116 4.451 4.340 -0.007 0.000 0.272 144 L C 1.367 178.231 176.870 -0.011 0.000 1.189 144 L CA 0.063 54.895 54.840 -0.013 0.000 0.846 144 L CB 1.160 43.206 42.059 -0.023 0.000 1.111 144 L HN 0.840 nan 8.230 nan 0.000 0.475 145 T N -1.292 113.261 114.554 -0.003 0.000 2.980 145 T HA 0.032 4.378 4.350 -0.007 0.000 0.239 145 T C 0.617 175.316 174.700 -0.001 0.000 1.011 145 T CA -0.202 61.897 62.100 -0.002 0.000 1.171 145 T CB -0.099 68.770 68.868 0.002 0.000 0.873 145 T HN 0.494 nan 8.240 nan 0.000 0.431 146 E N 1.389 121.590 120.200 0.002 0.000 2.003 146 E HA 0.395 4.741 4.350 -0.007 0.000 0.279 146 E C 0.258 176.863 176.600 0.008 0.000 1.132 146 E CA -0.410 55.993 56.400 0.005 0.000 0.888 146 E CB 1.492 31.197 29.700 0.007 0.000 1.056 146 E HN 0.160 nan 8.360 nan 0.000 0.399 147 V N 3.045 122.965 119.914 0.011 0.000 2.484 147 V HA -0.040 4.075 4.120 -0.007 0.000 0.236 147 V C 0.385 176.502 176.094 0.038 0.000 1.062 147 V CA 0.123 62.436 62.300 0.021 0.000 1.081 147 V CB -0.160 31.676 31.823 0.022 0.000 0.751 147 V HN 0.747 nan 8.190 nan 0.000 0.484 148 K N 1.415 121.841 120.400 0.043 0.000 5.769 148 K HA -0.138 4.177 4.320 -0.007 0.000 0.528 148 K C -2.363 174.292 176.600 0.090 0.000 1.321 148 K CA 0.296 56.618 56.287 0.058 0.000 1.369 148 K CB -0.872 31.653 32.500 0.042 0.000 1.857 148 K HN 0.461 nan 8.250 nan 0.000 0.330 149 P HA 0.101 nan 4.420 nan 0.000 0.281 149 P C -0.203 177.184 177.300 0.145 0.000 1.264 149 P CA -0.650 62.564 63.100 0.189 0.000 0.824 149 P CB 0.541 32.467 31.700 0.377 0.000 1.092 150 N N 2.213 120.963 118.700 0.084 0.000 2.294 150 N HA -0.062 4.674 4.740 -0.007 0.000 0.263 150 N C -1.172 174.360 175.510 0.037 0.000 1.281 150 N CA -0.832 52.238 53.050 0.034 0.000 0.846 150 N CB 0.199 38.679 38.487 -0.012 0.000 1.061 150 N HN 0.256 nan 8.380 nan 0.000 0.478 151 P HA -0.071 nan 4.420 nan 0.000 0.230 151 P C 0.125 177.433 177.300 0.013 0.000 1.158 151 P CA 0.910 64.040 63.100 0.051 0.000 0.769 151 P CB 0.326 32.051 31.700 0.042 0.000 0.807 152 N N -0.495 118.190 118.700 -0.025 0.000 2.398 152 N HA 0.099 4.835 4.740 -0.007 0.000 0.188 152 N C 1.547 176.991 175.510 -0.110 0.000 1.122 152 N CA 0.316 53.335 53.050 -0.050 0.000 0.866 152 N CB 0.232 38.691 38.487 -0.047 0.000 0.970 152 N HN 0.291 nan 8.380 nan 0.000 0.462 153 L N -0.711 120.404 121.223 -0.180 0.000 2.286 153 L HA 0.141 4.477 4.340 -0.007 0.000 0.203 153 L C -0.189 176.388 176.870 -0.489 0.000 1.068 153 L CA 0.539 55.133 54.840 -0.410 0.000 0.811 153 L CB 0.125 41.800 42.059 -0.640 0.000 0.989 153 L HN -0.018 nan 8.230 nan 0.000 0.467 154 Y N -0.064 120.241 120.300 0.007 0.000 2.409 154 Y HA 0.370 4.917 4.550 -0.004 0.000 0.339 154 Y C 0.301 176.207 175.900 0.010 0.000 1.033 154 Y CA -1.467 56.641 58.100 0.014 0.000 1.094 154 Y CB 1.182 39.657 38.460 0.025 0.000 1.210 154 Y HN -0.067 nan 8.280 nan 0.000 0.456 155 E N 0.000 120.310 120.200 0.183 0.000 2.725 155 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 155 E CA 0.000 56.460 56.400 0.100 0.000 0.976 155 E CB 0.000 29.744 29.700 0.073 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440