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 3dto_1_B DATA FIRST_RESID 2 DATA SEQUENCE NEQAILQSAE AWVKKQLXDE XXXXDWYHIR RVTLXAKAIG EQEKVDVFVV DATA SEQUENCE QIAALFHDLI DXXXXXXXET AKQQLIDWXE AAGVPSQKID HTXDIINTIX DATA SEQUENCE XXXXXXXXXA TREAXVVQDA DRLDALGAIG IARTFAYSGN KGQPIYDPEL DATA SEQUENCE PIRXXXTVEE YRHGKSTAIN HFYEKLFKLK DLXNTETGKQ LAKERHVFXE DATA SEQUENCE QFIERFLSEW NG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.427 175.510 -0.139 0.000 1.280 2 N CA 0.000 53.003 53.050 -0.079 0.000 0.885 2 N CB 0.000 38.454 38.487 -0.056 0.000 1.341 3 E N 0.191 120.263 120.200 -0.213 0.000 3.027 3 E HA -0.001 4.347 4.350 -0.004 0.000 0.221 3 E C 0.986 177.364 176.600 -0.370 0.000 1.070 3 E CA 0.087 56.201 56.400 -0.477 0.000 1.705 3 E CB -0.018 29.267 29.700 -0.692 0.000 1.998 3 E HN 0.563 nan 8.360 nan 0.000 0.976 4 Q N 1.019 120.698 119.800 -0.201 0.000 2.061 4 Q HA -0.154 4.183 4.340 -0.004 0.000 0.204 4 Q C 1.956 177.964 176.000 0.013 0.000 0.984 4 Q CA 2.211 57.968 55.803 -0.077 0.000 0.846 4 Q CB -0.154 28.558 28.738 -0.044 0.000 0.902 4 Q HN 0.322 nan 8.270 nan 0.000 0.421 5 A N 0.729 123.558 122.820 0.014 0.000 1.930 5 A HA -0.145 4.172 4.320 -0.004 0.000 0.217 5 A C 2.003 179.672 177.584 0.141 0.000 1.175 5 A CA 1.287 53.363 52.037 0.065 0.000 0.627 5 A CB -0.706 18.316 19.000 0.037 0.000 0.815 5 A HN 0.528 nan 8.150 nan 0.000 0.443 6 I N -0.418 120.240 120.570 0.146 0.000 2.236 6 I HA -0.330 3.838 4.170 -0.004 0.000 0.249 6 I C 2.401 178.811 176.117 0.489 0.000 1.102 6 I CA 1.337 62.819 61.300 0.303 0.000 1.365 6 I CB -0.445 37.758 38.000 0.338 0.000 1.051 6 I HN 0.322 nan 8.210 nan 0.000 0.420 7 L N -0.123 121.332 121.223 0.386 0.000 2.005 7 L HA -0.238 4.100 4.340 -0.004 0.000 0.207 7 L C 2.667 179.685 176.870 0.246 0.000 1.072 7 L CA 1.466 56.507 54.840 0.335 0.000 0.744 7 L CB -0.572 41.644 42.059 0.263 0.000 0.895 7 L HN 0.212 nan 8.230 nan 0.000 0.433 8 Q N -0.590 119.328 119.800 0.196 0.000 2.197 8 Q HA -0.214 4.124 4.340 -0.004 0.000 0.207 8 Q C 2.338 178.453 176.000 0.191 0.000 0.984 8 Q CA 1.956 57.853 55.803 0.157 0.000 0.869 8 Q CB -0.071 28.737 28.738 0.117 0.000 0.906 8 Q HN 0.430 nan 8.270 nan 0.000 0.426 9 S N 0.071 115.940 115.700 0.282 0.000 2.345 9 S HA -0.118 4.350 4.470 -0.004 0.000 0.219 9 S C 2.005 176.832 174.600 0.378 0.000 1.031 9 S CA 0.891 59.310 58.200 0.365 0.000 0.984 9 S CB -0.330 63.188 63.200 0.530 0.000 0.874 9 S HN 0.538 nan 8.310 nan 0.000 0.451 10 A N 1.530 124.578 122.820 0.380 0.000 1.877 10 A HA -0.141 4.177 4.320 -0.004 0.000 0.216 10 A C 1.935 179.556 177.584 0.061 0.000 1.186 10 A CA 1.626 53.728 52.037 0.109 0.000 0.620 10 A CB -0.733 18.250 19.000 -0.028 0.000 0.822 10 A HN 0.554 nan 8.150 nan 0.000 0.443 11 E N -0.544 119.708 120.200 0.088 0.000 2.333 11 E HA -0.161 4.187 4.350 -0.004 0.000 0.200 11 E C 1.796 178.433 176.600 0.062 0.000 1.010 11 E CA 0.814 57.287 56.400 0.122 0.000 0.841 11 E CB -0.147 29.644 29.700 0.151 0.000 0.757 11 E HN 0.622 nan 8.360 nan 0.000 0.508 12 A N 0.107 122.967 122.820 0.065 0.000 1.920 12 A HA -0.066 4.252 4.320 -0.004 0.000 0.209 12 A C 1.687 179.310 177.584 0.065 0.000 1.229 12 A CA 0.429 52.469 52.037 0.006 0.000 0.671 12 A CB -0.813 18.223 19.000 0.061 0.000 0.886 12 A HN 0.534 nan 8.150 nan 0.000 0.461 13 W N 1.603 122.864 121.300 -0.065 0.000 2.333 13 W HA -0.175 4.484 4.660 -0.002 0.000 0.316 13 W C 1.694 178.176 176.519 -0.061 0.000 1.215 13 W CA 2.194 59.496 57.345 -0.070 0.000 1.278 13 W CB -0.886 28.501 29.460 -0.121 0.000 1.154 13 W HN 0.093 nan 8.180 nan 0.000 0.486 14 V N 1.536 121.393 119.914 -0.095 0.000 2.828 14 V HA -0.264 3.853 4.120 -0.004 0.000 0.260 14 V C 2.368 178.445 176.094 -0.030 0.000 1.101 14 V CA 2.244 64.444 62.300 -0.167 0.000 1.123 14 V CB -1.054 30.702 31.823 -0.111 0.000 0.704 14 V HN 0.229 nan 8.190 nan 0.000 0.493 15 K N 0.832 121.112 120.400 -0.201 0.000 2.168 15 K HA -0.111 4.207 4.320 -0.004 0.000 0.201 15 K C 2.249 178.654 176.600 -0.325 0.000 1.049 15 K CA 0.863 56.787 56.287 -0.604 0.000 0.974 15 K CB 0.136 31.988 32.500 -1.080 0.000 0.792 15 K HN 0.572 nan 8.250 nan 0.000 0.463 16 K N 0.368 120.685 120.400 -0.139 0.000 2.001 16 K HA -0.082 4.236 4.320 -0.004 0.000 0.208 16 K C 2.064 178.671 176.600 0.011 0.000 1.048 16 K CA 1.081 57.339 56.287 -0.048 0.000 0.932 16 K CB -0.529 31.988 32.500 0.029 0.000 0.715 16 K HN -0.080 nan 8.250 nan 0.000 0.437 17 Q N 0.568 120.424 119.800 0.093 0.000 2.308 17 Q HA -0.005 4.333 4.340 -0.004 0.000 0.209 17 Q C 0.705 176.722 176.000 0.028 0.000 0.985 17 Q CA 0.983 56.842 55.803 0.093 0.000 0.881 17 Q CB -0.189 28.624 28.738 0.124 0.000 0.917 17 Q HN 0.397 nan 8.270 nan 0.000 0.443 27 W N 1.698 123.013 121.300 0.026 0.000 2.418 27 W HA -0.084 4.577 4.660 0.002 0.000 0.292 27 W C 1.182 177.631 176.519 -0.117 0.000 1.213 27 W CA 0.960 58.242 57.345 -0.105 0.000 1.283 27 W CB -0.874 28.447 29.460 -0.233 0.000 1.119 27 W HN 0.093 nan 8.180 nan 0.000 0.542 28 Y N 1.103 121.248 120.300 -0.259 0.000 2.139 28 Y HA -0.346 4.201 4.550 -0.006 0.000 0.282 28 Y C 2.802 178.495 175.900 -0.345 0.000 1.179 28 Y CA 2.680 60.563 58.100 -0.362 0.000 1.161 28 Y CB -1.604 36.835 38.460 -0.036 0.000 0.970 28 Y HN 0.147 nan 8.280 nan 0.000 0.511 29 H N -0.288 118.720 119.070 -0.104 0.000 2.319 29 H HA -0.185 4.370 4.556 -0.001 0.000 0.299 29 H C 1.906 177.107 175.328 -0.212 0.000 1.092 29 H CA 2.249 58.233 56.048 -0.107 0.000 1.302 29 H CB -0.376 29.361 29.762 -0.041 0.000 1.373 29 H HN 0.204 nan 8.280 nan 0.000 0.497 30 I N 0.444 120.841 120.570 -0.290 0.000 2.286 30 I HA -0.207 3.961 4.170 -0.004 0.000 0.248 30 I C 2.807 178.548 176.117 -0.627 0.000 1.115 30 I CA 1.414 62.472 61.300 -0.403 0.000 1.392 30 I CB -0.618 37.156 38.000 -0.378 0.000 1.065 30 I HN 0.280 nan 8.210 nan 0.000 0.418 31 R N 1.173 121.103 120.500 -0.950 0.000 2.064 31 R HA -0.187 4.150 4.340 -0.004 0.000 0.228 31 R C 2.582 178.630 176.300 -0.421 0.000 1.144 31 R CA 1.837 57.442 56.100 -0.826 0.000 0.932 31 R CB -0.238 29.502 30.300 -0.934 0.000 0.833 31 R HN 0.367 nan 8.270 nan 0.000 0.429 32 R N -0.004 120.297 120.500 -0.331 0.000 2.096 32 R HA -0.079 4.258 4.340 -0.004 0.000 0.235 32 R C 2.195 178.344 176.300 -0.252 0.000 1.127 32 R CA 1.529 57.496 56.100 -0.221 0.000 0.968 32 R CB -1.150 29.062 30.300 -0.147 0.000 0.861 32 R HN 0.197 nan 8.270 nan 0.000 0.440 33 V N 1.536 121.232 119.914 -0.363 0.000 2.490 33 V HA -0.211 3.907 4.120 -0.004 0.000 0.250 33 V C 1.697 177.641 176.094 -0.251 0.000 1.061 33 V CA 2.498 64.589 62.300 -0.347 0.000 1.064 33 V CB -0.319 31.207 31.823 -0.495 0.000 0.670 33 V HN 0.541 nan 8.190 nan 0.000 0.461 34 T N 0.771 115.173 114.554 -0.253 0.000 2.770 34 T HA 0.068 4.416 4.350 -0.004 0.000 0.263 34 T C 1.078 175.694 174.700 -0.141 0.000 1.039 34 T CA 0.539 62.522 62.100 -0.195 0.000 1.142 34 T CB -0.168 68.570 68.868 -0.217 0.000 0.868 34 T HN 0.175 nan 8.240 nan 0.000 0.435 38 K N 0.870 121.242 120.400 -0.047 0.000 1.965 38 K HA 0.028 4.345 4.320 -0.004 0.000 0.214 38 K C 2.159 178.750 176.600 -0.014 0.000 1.042 38 K CA 1.688 57.963 56.287 -0.020 0.000 0.950 38 K CB -0.406 32.084 32.500 -0.016 0.000 0.733 38 K HN 0.526 nan 8.250 nan 0.000 0.441 39 A N 1.769 124.577 122.820 -0.020 0.000 1.896 39 A HA -0.236 4.082 4.320 -0.004 0.000 0.220 39 A C 2.207 179.782 177.584 -0.014 0.000 1.206 39 A CA 2.360 54.388 52.037 -0.015 0.000 0.647 39 A CB -1.036 17.952 19.000 -0.021 0.000 0.828 39 A HN 0.497 nan 8.150 nan 0.000 0.455 40 I N -0.427 120.130 120.570 -0.022 0.000 2.361 40 I HA -0.198 3.969 4.170 -0.004 0.000 0.251 40 I C 2.628 178.738 176.117 -0.012 0.000 1.133 40 I CA 0.922 62.210 61.300 -0.020 0.000 1.413 40 I CB -0.806 37.176 38.000 -0.030 0.000 1.073 40 I HN 0.421 nan 8.210 nan 0.000 0.424 41 G N 1.748 110.541 108.800 -0.010 0.000 2.453 41 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.215 41 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.215 41 G C 1.438 176.346 174.900 0.013 0.000 1.201 41 G CA 0.916 46.018 45.100 0.003 0.000 0.784 41 G HN 0.620 nan 8.290 nan 0.000 0.545 42 E N -0.139 120.069 120.200 0.014 0.000 2.427 42 E HA -0.023 4.325 4.350 -0.004 0.000 0.196 42 E C 2.186 178.793 176.600 0.011 0.000 1.028 42 E CA 0.702 57.112 56.400 0.017 0.000 0.864 42 E CB -0.080 29.630 29.700 0.018 0.000 0.813 42 E HN 0.400 nan 8.360 nan 0.000 0.514 43 Q N 1.045 120.849 119.800 0.006 0.000 2.172 43 Q HA -0.064 4.274 4.340 -0.004 0.000 0.200 43 Q C 1.315 177.318 176.000 0.005 0.000 0.964 43 Q CA 1.015 56.820 55.803 0.003 0.000 0.855 43 Q CB 0.341 29.078 28.738 -0.001 0.000 0.918 43 Q HN 0.202 nan 8.270 nan 0.000 0.444 44 E N -0.066 120.138 120.200 0.007 0.000 2.444 44 E HA 0.028 4.376 4.350 -0.004 0.000 0.191 44 E C -0.354 176.255 176.600 0.015 0.000 1.041 44 E CA -0.090 56.316 56.400 0.009 0.000 0.883 44 E CB 0.470 30.175 29.700 0.008 0.000 1.024 44 E HN 0.040 nan 8.360 nan 0.000 0.470 45 K N 0.042 120.452 120.400 0.016 0.000 3.177 45 K HA -0.173 4.145 4.320 -0.004 0.000 0.266 45 K C 0.082 176.700 176.600 0.029 0.000 0.937 45 K CA 0.617 56.917 56.287 0.021 0.000 0.702 45 K CB -2.194 30.316 32.500 0.016 0.000 1.365 45 K HN 0.223 nan 8.250 nan 0.000 0.466 46 V N -3.715 116.220 119.914 0.035 0.000 3.302 46 V HA 0.460 4.578 4.120 -0.004 0.000 0.316 46 V C 0.668 176.802 176.094 0.068 0.000 1.111 46 V CA -0.980 61.349 62.300 0.049 0.000 1.029 46 V CB 1.590 33.442 31.823 0.048 0.000 1.170 46 V HN 0.162 nan 8.190 nan 0.000 0.452 47 D N 0.675 121.132 120.400 0.095 0.000 2.429 47 D HA 0.074 4.712 4.640 -0.004 0.000 0.253 47 D C 1.257 177.638 176.300 0.134 0.000 1.294 47 D CA 0.304 54.383 54.000 0.131 0.000 1.063 47 D CB 0.700 41.605 40.800 0.176 0.000 1.096 47 D HN 0.503 nan 8.370 nan 0.000 0.516 48 V N 4.359 124.346 119.914 0.121 0.000 2.982 48 V HA -0.208 3.910 4.120 -0.004 0.000 0.265 48 V C 1.945 178.153 176.094 0.190 0.000 1.122 48 V CA 1.046 63.413 62.300 0.113 0.000 1.143 48 V CB -1.102 30.773 31.823 0.087 0.000 0.726 48 V HN 0.508 nan 8.190 nan 0.000 0.507 49 F N 0.444 120.419 119.950 0.041 0.000 2.059 49 F HA -0.106 4.416 4.527 -0.007 0.000 0.289 49 F C 2.482 178.312 175.800 0.050 0.000 1.128 49 F CA 1.563 59.594 58.000 0.052 0.000 1.181 49 F CB -0.043 38.999 39.000 0.069 0.000 1.012 49 F HN -0.048 nan 8.300 nan 0.000 0.473 50 V N 0.447 120.302 119.914 -0.097 0.000 2.278 50 V HA -0.272 3.846 4.120 -0.004 0.000 0.251 50 V C 2.203 178.186 176.094 -0.184 0.000 1.062 50 V CA 2.181 64.326 62.300 -0.258 0.000 1.038 50 V CB -0.687 31.067 31.823 -0.116 0.000 0.646 50 V HN 0.437 nan 8.190 nan 0.000 0.447 51 V N 0.072 119.938 119.914 -0.080 0.000 2.332 51 V HA -0.305 3.813 4.120 -0.004 0.000 0.248 51 V C 2.565 178.605 176.094 -0.090 0.000 1.055 51 V CA 2.793 65.047 62.300 -0.077 0.000 1.038 51 V CB -0.508 31.296 31.823 -0.031 0.000 0.651 51 V HN 0.738 nan 8.190 nan 0.000 0.450 52 Q N -0.763 119.003 119.800 -0.056 0.000 2.046 52 Q HA -0.141 4.197 4.340 -0.004 0.000 0.200 52 Q C 2.298 178.214 176.000 -0.139 0.000 0.975 52 Q CA 1.847 57.615 55.803 -0.059 0.000 0.836 52 Q CB -0.188 28.577 28.738 0.046 0.000 0.896 52 Q HN 0.551 nan 8.270 nan 0.000 0.428 53 I N 0.761 121.220 120.570 -0.185 0.000 2.226 53 I HA -0.229 3.939 4.170 -0.004 0.000 0.245 53 I C 2.423 178.418 176.117 -0.202 0.000 1.100 53 I CA 1.182 62.346 61.300 -0.227 0.000 1.374 53 I CB -1.475 36.382 38.000 -0.239 0.000 1.057 53 I HN 0.077 nan 8.210 nan 0.000 0.413 54 A N 1.182 123.922 122.820 -0.134 0.000 1.851 54 A HA -0.226 4.092 4.320 -0.004 0.000 0.216 54 A C 2.620 180.161 177.584 -0.071 0.000 1.195 54 A CA 2.593 54.590 52.037 -0.065 0.000 0.622 54 A CB -1.110 17.828 19.000 -0.104 0.000 0.831 54 A HN 0.418 nan 8.150 nan 0.000 0.444 55 A N -0.492 122.255 122.820 -0.121 0.000 1.927 55 A HA -0.193 4.125 4.320 -0.004 0.000 0.220 55 A C 2.222 179.726 177.584 -0.135 0.000 1.185 55 A CA 1.861 53.827 52.037 -0.117 0.000 0.639 55 A CB -0.763 18.143 19.000 -0.156 0.000 0.820 55 A HN 0.521 nan 8.150 nan 0.000 0.451 56 L N -2.397 118.634 121.223 -0.321 0.000 2.046 56 L HA -0.161 4.176 4.340 -0.004 0.000 0.208 56 L C 2.051 178.604 176.870 -0.529 0.000 1.077 56 L CA 1.319 55.844 54.840 -0.526 0.000 0.747 56 L CB -0.344 41.188 42.059 -0.879 0.000 0.896 56 L HN 0.461 nan 8.230 nan 0.000 0.432 57 F N -2.015 117.853 119.950 -0.135 0.000 2.721 57 F HA 0.039 4.565 4.527 -0.002 0.000 0.301 57 F C 2.261 177.987 175.800 -0.124 0.000 1.096 57 F CA 0.084 57.974 58.000 -0.183 0.000 1.308 57 F CB -1.008 37.868 39.000 -0.208 0.000 1.086 57 F HN 0.154 nan 8.300 nan 0.000 0.587 58 H N 0.382 119.455 119.070 0.004 0.000 2.325 58 H HA -0.210 4.348 4.556 0.003 0.000 0.293 58 H C 1.480 176.809 175.328 0.002 0.000 1.106 58 H CA 2.558 58.601 56.048 -0.008 0.000 1.247 58 H CB -0.463 29.274 29.762 -0.041 0.000 1.359 58 H HN 0.143 nan 8.280 nan 0.000 0.488 59 D N 1.130 121.086 120.400 -0.740 0.000 2.107 59 D HA -0.034 4.603 4.640 -0.004 0.000 0.204 59 D C 0.912 177.063 176.300 -0.247 0.000 0.978 59 D CA 1.019 54.647 54.000 -0.620 0.000 0.852 59 D CB -0.486 40.009 40.800 -0.508 0.000 1.008 59 D HN 0.541 nan 8.370 nan 0.000 0.458 60 L N 0.114 121.239 121.223 -0.163 0.000 2.838 60 L HA 0.035 4.373 4.340 -0.004 0.000 0.287 60 L C 0.413 177.226 176.870 -0.095 0.000 1.124 60 L CA 0.265 55.038 54.840 -0.111 0.000 1.091 60 L CB 0.028 42.018 42.059 -0.115 0.000 1.448 60 L HN -0.007 nan 8.230 nan 0.000 0.455 61 I N 0.679 121.201 120.570 -0.082 0.000 5.409 61 I HA 0.129 4.297 4.170 -0.004 0.000 0.367 61 I C -0.026 176.064 176.117 -0.045 0.000 1.127 61 I CA 0.170 61.434 61.300 -0.059 0.000 1.619 61 I CB 0.053 38.025 38.000 -0.047 0.000 2.019 61 I HN 0.700 nan 8.210 nan 0.000 0.684 71 T N 0.235 114.792 114.554 0.006 0.000 2.751 71 T HA -0.212 4.136 4.350 -0.004 0.000 0.268 71 T C 1.846 176.554 174.700 0.012 0.000 1.045 71 T CA 3.872 65.979 62.100 0.013 0.000 1.142 71 T CB -0.772 68.105 68.868 0.015 0.000 0.851 71 T HN 0.568 nan 8.240 nan 0.000 0.474 72 A N 1.562 124.382 122.820 0.000 0.000 1.865 72 A HA -0.104 4.214 4.320 -0.004 0.000 0.217 72 A C 2.364 179.927 177.584 -0.036 0.000 1.191 72 A CA 2.164 54.192 52.037 -0.014 0.000 0.623 72 A CB -0.810 18.174 19.000 -0.026 0.000 0.826 72 A HN 0.607 nan 8.150 nan 0.000 0.444 73 K N -0.669 119.711 120.400 -0.034 0.000 2.026 73 K HA -0.259 4.059 4.320 -0.004 0.000 0.208 73 K C 2.285 178.868 176.600 -0.029 0.000 1.048 73 K CA 2.033 58.292 56.287 -0.046 0.000 0.929 73 K CB -0.265 32.220 32.500 -0.025 0.000 0.713 73 K HN 0.441 nan 8.250 nan 0.000 0.439 74 Q N 1.452 121.252 119.800 -0.000 0.000 2.077 74 Q HA -0.260 4.078 4.340 -0.004 0.000 0.206 74 Q C 2.137 178.164 176.000 0.046 0.000 0.989 74 Q CA 2.353 58.169 55.803 0.022 0.000 0.853 74 Q CB -0.388 28.364 28.738 0.024 0.000 0.907 74 Q HN 0.455 nan 8.270 nan 0.000 0.418 75 Q N -0.550 119.283 119.800 0.056 0.000 2.156 75 Q HA -0.246 4.092 4.340 -0.004 0.000 0.211 75 Q C 1.790 177.908 176.000 0.197 0.000 0.995 75 Q CA 2.108 57.987 55.803 0.128 0.000 0.877 75 Q CB -0.200 28.628 28.738 0.149 0.000 0.920 75 Q HN 0.581 nan 8.270 nan 0.000 0.416 76 L N -0.277 120.975 121.223 0.049 0.000 2.084 76 L HA -0.090 4.248 4.340 -0.004 0.000 0.202 76 L C 2.589 179.527 176.870 0.113 0.000 1.074 76 L CA 0.182 55.003 54.840 -0.032 0.000 0.757 76 L CB -0.554 41.229 42.059 -0.460 0.000 0.918 76 L HN 0.274 nan 8.230 nan 0.000 0.444 77 I N 0.898 121.498 120.570 0.050 0.000 2.381 77 I HA -0.336 3.832 4.170 -0.004 0.000 0.255 77 I C 1.815 177.995 176.117 0.105 0.000 1.140 77 I CA 1.814 63.158 61.300 0.073 0.000 1.404 77 I CB -0.518 37.507 38.000 0.041 0.000 1.075 77 I HN 0.348 nan 8.210 nan 0.000 0.433 78 D N -0.671 119.803 120.400 0.124 0.000 2.107 78 D HA -0.133 4.505 4.640 -0.004 0.000 0.204 78 D C 0.823 177.211 176.300 0.147 0.000 0.978 78 D CA 0.343 54.408 54.000 0.108 0.000 0.852 78 D CB -0.590 40.264 40.800 0.090 0.000 1.008 78 D HN 0.375 nan 8.370 nan 0.000 0.458 82 A N 0.811 123.538 122.820 -0.155 0.000 2.235 82 A HA 0.369 4.687 4.320 -0.004 0.000 0.208 82 A C 1.716 179.116 177.584 -0.306 0.000 1.172 82 A CA 1.149 53.058 52.037 -0.214 0.000 0.786 82 A CB -0.226 18.629 19.000 -0.243 0.000 0.804 82 A HN 0.208 nan 8.150 nan 0.000 0.479 83 A N -2.169 120.456 122.820 -0.325 0.000 2.390 83 A HA 0.470 4.788 4.320 -0.004 0.000 0.232 83 A C 1.622 179.139 177.584 -0.111 0.000 1.233 83 A CA 0.974 52.826 52.037 -0.308 0.000 0.907 83 A CB -0.345 18.383 19.000 -0.454 0.000 0.967 83 A HN 1.691 nan 8.150 nan 0.000 0.512 84 G N -0.829 107.929 108.800 -0.070 0.000 2.159 84 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.256 84 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.256 84 G C 0.225 175.150 174.900 0.041 0.000 0.977 84 G CA 0.096 45.187 45.100 -0.016 0.000 0.652 84 G HN 0.828 nan 8.290 nan 0.000 0.531 85 V N 3.505 123.468 119.914 0.082 0.000 2.458 85 V HA 0.242 4.360 4.120 -0.004 0.000 0.287 85 V C -0.625 175.540 176.094 0.118 0.000 1.009 85 V CA -0.504 61.898 62.300 0.170 0.000 1.091 85 V CB 0.510 32.463 31.823 0.218 0.000 0.960 85 V HN 0.367 nan 8.190 nan 0.000 0.476 86 P HA 0.008 nan 4.420 nan 0.000 0.265 86 P C 1.099 178.449 177.300 0.084 0.000 1.187 86 P CA 0.363 63.514 63.100 0.085 0.000 0.766 86 P CB 0.715 32.465 31.700 0.084 0.000 0.820 87 S N 2.880 118.617 115.700 0.061 0.000 2.381 87 S HA -0.326 4.141 4.470 -0.004 0.000 0.230 87 S C 1.729 176.369 174.600 0.067 0.000 1.052 87 S CA 1.606 59.840 58.200 0.057 0.000 1.068 87 S CB -1.095 62.129 63.200 0.040 0.000 0.918 87 S HN 0.554 nan 8.310 nan 0.000 0.448 88 Q N 1.142 120.979 119.800 0.063 0.000 2.030 88 Q HA -0.095 4.243 4.340 -0.004 0.000 0.204 88 Q C 2.538 178.602 176.000 0.107 0.000 0.986 88 Q CA 1.551 57.392 55.803 0.063 0.000 0.843 88 Q CB -0.276 28.485 28.738 0.038 0.000 0.904 88 Q HN 0.628 nan 8.270 nan 0.000 0.420 89 K N 0.753 121.230 120.400 0.127 0.000 1.991 89 K HA -0.142 4.176 4.320 -0.004 0.000 0.212 89 K C 2.166 178.852 176.600 0.144 0.000 1.049 89 K CA 1.214 57.606 56.287 0.175 0.000 0.932 89 K CB -0.357 32.265 32.500 0.203 0.000 0.717 89 K HN 0.208 nan 8.250 nan 0.000 0.441 90 I N 1.536 122.176 120.570 0.116 0.000 2.248 90 I HA -0.310 3.858 4.170 -0.004 0.000 0.248 90 I C 1.211 177.377 176.117 0.081 0.000 1.107 90 I CA 1.736 63.091 61.300 0.091 0.000 1.373 90 I CB -0.043 38.013 38.000 0.093 0.000 1.055 90 I HN 0.217 nan 8.210 nan 0.000 0.418 91 D N -0.923 119.533 120.400 0.093 0.000 2.363 91 D HA -0.172 4.466 4.640 -0.004 0.000 0.220 91 D C 1.456 177.832 176.300 0.126 0.000 0.994 91 D CA 0.828 54.879 54.000 0.086 0.000 0.890 91 D CB 0.071 40.915 40.800 0.073 0.000 0.906 91 D HN 0.562 nan 8.370 nan 0.000 0.530 92 H N -0.135 118.948 119.070 0.021 0.000 2.604 92 H HA 0.139 4.690 4.556 -0.008 0.000 0.273 92 H C 0.565 175.897 175.328 0.005 0.000 0.971 92 H CA 0.489 56.546 56.048 0.014 0.000 1.249 92 H CB 0.175 29.948 29.762 0.018 0.000 1.449 92 H HN -0.210 nan 8.280 nan 0.000 0.512 96 I N 1.268 121.799 120.570 -0.065 0.000 3.228 96 I HA 0.014 4.181 4.170 -0.004 0.000 0.279 96 I C 1.576 177.678 176.117 -0.025 0.000 1.221 96 I CA 0.305 61.573 61.300 -0.054 0.000 1.458 96 I CB -0.337 37.597 38.000 -0.111 0.000 1.105 96 I HN -0.041 nan 8.210 nan 0.000 0.445 97 I N 3.206 123.766 120.570 -0.016 0.000 2.091 97 I HA -0.351 3.817 4.170 -0.004 0.000 0.239 97 I C 2.329 178.465 176.117 0.032 0.000 1.061 97 I CA 2.331 63.645 61.300 0.023 0.000 1.317 97 I CB -1.721 36.297 38.000 0.030 0.000 1.031 97 I HN 0.461 nan 8.210 nan 0.000 0.401 98 N N 1.077 119.788 118.700 0.018 0.000 2.062 98 N HA -0.155 4.582 4.740 -0.004 0.000 0.191 98 N C 1.091 176.613 175.510 0.020 0.000 1.042 98 N CA 1.434 54.495 53.050 0.019 0.000 0.845 98 N CB -1.566 36.929 38.487 0.012 0.000 1.024 98 N HN 0.408 nan 8.380 nan 0.000 0.424 99 T N -1.581 112.981 114.554 0.014 0.000 4.622 99 T HA 0.362 4.710 4.350 -0.004 0.000 0.223 99 T C -0.071 174.635 174.700 0.010 0.000 0.939 99 T CA -0.298 61.810 62.100 0.013 0.000 1.070 99 T CB -1.155 67.720 68.868 0.013 0.000 1.391 99 T HN 0.199 nan 8.240 nan 0.000 1.063 112 T N -0.774 113.816 114.554 0.059 0.000 2.868 112 T HA 0.437 4.785 4.350 -0.004 0.000 0.306 112 T C 0.456 175.194 174.700 0.065 0.000 1.224 112 T CA -0.507 61.643 62.100 0.083 0.000 1.012 112 T CB 2.066 71.052 68.868 0.197 0.000 1.221 112 T HN 0.348 nan 8.240 nan 0.000 0.499 113 R N 0.538 121.074 120.500 0.060 0.000 2.073 113 R HA -0.090 4.248 4.340 -0.004 0.000 0.234 113 R C 1.810 178.137 176.300 0.045 0.000 1.134 113 R CA 1.573 57.699 56.100 0.043 0.000 0.952 113 R CB -0.101 30.220 30.300 0.036 0.000 0.850 113 R HN 0.612 nan 8.270 nan 0.000 0.433 114 E N 0.610 120.859 120.200 0.082 0.000 2.160 114 E HA -0.096 4.251 4.350 -0.004 0.000 0.195 114 E C 0.650 177.248 176.600 -0.003 0.000 0.991 114 E CA 1.084 57.518 56.400 0.056 0.000 0.810 114 E CB -0.102 29.669 29.700 0.118 0.000 0.742 114 E HN 0.347 nan 8.360 nan 0.000 0.466 118 V N 0.645 120.509 119.914 -0.084 0.000 2.515 118 V HA -0.220 3.898 4.120 -0.004 0.000 0.250 118 V C 2.443 178.443 176.094 -0.156 0.000 1.058 118 V CA 2.283 64.504 62.300 -0.131 0.000 1.064 118 V CB -0.511 31.232 31.823 -0.133 0.000 0.675 118 V HN 0.486 nan 8.190 nan 0.000 0.461 119 Q N 0.095 119.829 119.800 -0.110 0.000 2.050 119 Q HA -0.212 4.125 4.340 -0.004 0.000 0.202 119 Q C 2.120 178.063 176.000 -0.095 0.000 0.980 119 Q CA 1.939 57.682 55.803 -0.100 0.000 0.840 119 Q CB -0.339 28.363 28.738 -0.059 0.000 0.898 119 Q HN 0.647 nan 8.270 nan 0.000 0.424 120 D N 0.232 120.587 120.400 -0.076 0.000 2.084 120 D HA -0.114 4.524 4.640 -0.004 0.000 0.194 120 D C 1.760 178.012 176.300 -0.080 0.000 0.990 120 D CA 1.454 55.416 54.000 -0.063 0.000 0.826 120 D CB -0.379 40.393 40.800 -0.046 0.000 0.971 120 D HN 0.241 nan 8.370 nan 0.000 0.453 121 A N 0.865 123.624 122.820 -0.101 0.000 1.927 121 A HA -0.282 4.035 4.320 -0.004 0.000 0.220 121 A C 1.984 179.474 177.584 -0.155 0.000 1.185 121 A CA 2.438 54.400 52.037 -0.125 0.000 0.639 121 A CB -0.784 18.129 19.000 -0.144 0.000 0.820 121 A HN 0.240 nan 8.150 nan 0.000 0.451 122 D N -0.734 119.553 120.400 -0.187 0.000 2.103 122 D HA -0.146 4.492 4.640 -0.004 0.000 0.199 122 D C 2.261 178.529 176.300 -0.053 0.000 0.978 122 D CA 1.452 55.344 54.000 -0.180 0.000 0.829 122 D CB -0.130 40.480 40.800 -0.317 0.000 0.981 122 D HN 0.619 nan 8.370 nan 0.000 0.464 123 R N 0.158 120.624 120.500 -0.055 0.000 2.236 123 R HA 0.064 4.402 4.340 -0.004 0.000 0.208 123 R C 2.150 178.438 176.300 -0.020 0.000 1.036 123 R CA 0.383 56.469 56.100 -0.022 0.000 1.001 123 R CB -0.625 29.659 30.300 -0.027 0.000 0.896 123 R HN 0.245 nan 8.270 nan 0.000 0.464 124 L N 1.374 122.575 121.223 -0.036 0.000 2.465 124 L HA -0.058 4.280 4.340 -0.004 0.000 0.224 124 L C 1.093 177.952 176.870 -0.019 0.000 1.145 124 L CA 1.051 55.875 54.840 -0.026 0.000 0.834 124 L CB -0.039 41.997 42.059 -0.039 0.000 0.944 124 L HN 0.182 nan 8.230 nan 0.000 0.451 125 D N -0.991 119.396 120.400 -0.021 0.000 2.340 125 D HA 0.009 4.646 4.640 -0.004 0.000 0.220 125 D C 1.825 178.136 176.300 0.018 0.000 1.039 125 D CA 0.720 54.718 54.000 -0.005 0.000 0.866 125 D CB 0.444 41.232 40.800 -0.019 0.000 0.913 125 D HN 0.277 nan 8.370 nan 0.000 0.523 126 A N -0.423 122.402 122.820 0.008 0.000 2.178 126 A HA 0.251 4.568 4.320 -0.004 0.000 0.211 126 A C 0.719 178.293 177.584 -0.016 0.000 1.157 126 A CA 0.148 52.172 52.037 -0.022 0.000 0.780 126 A CB -0.002 18.984 19.000 -0.023 0.000 0.828 126 A HN 0.223 nan 8.150 nan 0.000 0.476 127 L N -1.975 119.261 121.223 0.021 0.000 2.331 127 L HA 0.734 5.072 4.340 -0.004 0.000 0.268 127 L C 0.871 177.791 176.870 0.083 0.000 1.015 127 L CA -0.175 54.707 54.840 0.069 0.000 0.807 127 L CB 1.136 43.244 42.059 0.081 0.000 1.293 127 L HN 0.462 nan 8.230 nan 0.000 0.451 128 G N -0.312 108.577 108.800 0.148 0.000 2.610 128 G HA2 -0.020 3.937 3.960 -0.004 0.000 0.304 128 G HA3 -0.020 3.937 3.960 -0.004 0.000 0.304 128 G C 0.412 175.443 174.900 0.217 0.000 1.309 128 G CA 0.038 45.253 45.100 0.192 0.000 0.906 128 G HN 0.930 nan 8.290 nan 0.000 0.521 129 A N -0.350 122.637 122.820 0.278 0.000 1.908 129 A HA 0.026 4.343 4.320 -0.004 0.000 0.218 129 A C 2.633 180.280 177.584 0.105 0.000 1.181 129 A CA 3.365 55.571 52.037 0.281 0.000 0.627 129 A CB -0.791 18.358 19.000 0.250 0.000 0.818 129 A HN 1.787 nan 8.150 nan 0.000 0.445 130 I N -2.217 118.391 120.570 0.063 0.000 2.226 130 I HA -0.062 4.105 4.170 -0.004 0.000 0.245 130 I C 2.303 178.407 176.117 -0.022 0.000 1.100 130 I CA 1.607 62.916 61.300 0.016 0.000 1.374 130 I CB -1.189 36.816 38.000 0.008 0.000 1.057 130 I HN 0.162 nan 8.210 nan 0.000 0.413 131 G N 2.074 110.867 108.800 -0.012 0.000 2.418 131 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.217 131 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.217 131 G C 1.704 176.530 174.900 -0.123 0.000 1.158 131 G CA 1.159 46.217 45.100 -0.069 0.000 0.771 131 G HN 0.493 nan 8.290 nan 0.000 0.545 132 I N 1.335 121.884 120.570 -0.035 0.000 2.179 132 I HA -0.168 4.000 4.170 -0.004 0.000 0.242 132 I C 3.299 179.386 176.117 -0.049 0.000 1.088 132 I CA 1.015 62.289 61.300 -0.044 0.000 1.357 132 I CB -0.312 37.557 38.000 -0.217 0.000 1.051 132 I HN 0.243 nan 8.210 nan 0.000 0.409 133 A N 0.766 123.580 122.820 -0.011 0.000 1.858 133 A HA -0.227 4.091 4.320 -0.004 0.000 0.216 133 A C 2.431 180.002 177.584 -0.022 0.000 1.190 133 A CA 1.659 53.721 52.037 0.042 0.000 0.617 133 A CB -0.669 18.349 19.000 0.030 0.000 0.827 133 A HN 0.279 nan 8.150 nan 0.000 0.443 134 R N -0.959 119.468 120.500 -0.122 0.000 2.159 134 R HA -0.106 4.231 4.340 -0.004 0.000 0.237 134 R C 2.143 178.215 176.300 -0.380 0.000 1.131 134 R CA 1.865 57.825 56.100 -0.234 0.000 0.982 134 R CB -0.397 29.717 30.300 -0.310 0.000 0.868 134 R HN 0.603 nan 8.270 nan 0.000 0.453 135 T N -0.012 114.264 114.554 -0.463 0.000 2.668 135 T HA -0.090 4.257 4.350 -0.004 0.000 0.258 135 T C 1.270 175.705 174.700 -0.441 0.000 1.051 135 T CA 1.320 63.001 62.100 -0.697 0.000 1.155 135 T CB -0.321 67.850 68.868 -1.161 0.000 0.864 135 T HN 0.109 nan 8.240 nan 0.000 0.413 136 F N 1.759 121.551 119.950 -0.263 0.000 2.307 136 F HA 0.037 4.562 4.527 -0.003 0.000 0.301 136 F C 2.447 178.221 175.800 -0.043 0.000 1.076 136 F CA 0.378 58.304 58.000 -0.122 0.000 1.383 136 F CB -0.823 38.145 39.000 -0.055 0.000 1.055 136 F HN 0.154 nan 8.300 nan 0.000 0.526 137 A N -0.801 122.102 122.820 0.139 0.000 1.840 137 A HA -0.169 4.148 4.320 -0.004 0.000 0.214 137 A C 1.952 179.649 177.584 0.189 0.000 1.198 137 A CA 1.130 53.254 52.037 0.145 0.000 0.608 137 A CB -1.281 17.795 19.000 0.127 0.000 0.839 137 A HN 0.299 nan 8.150 nan 0.000 0.443 138 Y N 1.383 121.638 120.300 -0.076 0.000 2.207 138 Y HA -0.173 4.376 4.550 -0.001 0.000 0.287 138 Y C 3.049 178.914 175.900 -0.059 0.000 1.156 138 Y CA 0.962 59.011 58.100 -0.086 0.000 1.182 138 Y CB -0.778 37.601 38.460 -0.136 0.000 0.979 138 Y HN 0.298 nan 8.280 nan 0.000 0.521 139 S N -0.623 115.141 115.700 0.106 0.000 2.368 139 S HA -0.176 4.292 4.470 -0.004 0.000 0.225 139 S C 2.418 177.066 174.600 0.080 0.000 1.030 139 S CA 1.222 59.465 58.200 0.072 0.000 0.999 139 S CB -0.938 62.301 63.200 0.065 0.000 0.844 139 S HN 0.624 nan 8.310 nan 0.000 0.459 140 G N 1.433 110.290 108.800 0.096 0.000 2.422 140 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.218 140 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.218 140 G C 1.314 176.234 174.900 0.033 0.000 1.140 140 G CA 1.014 46.159 45.100 0.074 0.000 0.775 140 G HN 0.534 nan 8.290 nan 0.000 0.545 141 N N 0.339 119.046 118.700 0.011 0.000 2.216 141 N HA -0.016 4.722 4.740 -0.004 0.000 0.183 141 N C 2.040 177.513 175.510 -0.062 0.000 1.017 141 N CA 0.921 53.943 53.050 -0.047 0.000 0.861 141 N CB -0.144 38.272 38.487 -0.118 0.000 0.986 141 N HN 0.227 nan 8.380 nan 0.000 0.428 142 K N -0.785 119.587 120.400 -0.046 0.000 2.365 142 K HA 0.097 4.415 4.320 -0.004 0.000 0.199 142 K C 0.600 177.193 176.600 -0.012 0.000 1.045 142 K CA 0.678 56.940 56.287 -0.042 0.000 0.962 142 K CB -0.011 32.493 32.500 0.007 0.000 0.759 142 K HN 0.323 nan 8.250 nan 0.000 0.469 143 G N 2.784 111.588 108.800 0.006 0.000 2.182 143 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.248 143 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.248 143 G C -0.201 174.716 174.900 0.028 0.000 1.042 143 G CA 0.651 45.760 45.100 0.015 0.000 0.775 143 G HN 0.509 nan 8.290 nan 0.000 0.501 144 Q N -0.499 119.327 119.800 0.044 0.000 2.333 144 Q HA 0.835 5.172 4.340 -0.004 0.000 0.266 144 Q C -2.593 173.451 176.000 0.074 0.000 1.053 144 Q CA -2.208 53.624 55.803 0.049 0.000 0.890 144 Q CB 2.112 30.879 28.738 0.048 0.000 1.337 144 Q HN 0.212 nan 8.270 nan 0.000 0.474 145 P HA 0.079 nan 4.420 nan 0.000 0.278 145 P C 0.796 178.192 177.300 0.160 0.000 1.238 145 P CA -0.439 62.731 63.100 0.117 0.000 0.794 145 P CB 0.837 32.592 31.700 0.090 0.000 0.955 146 I N -0.115 120.606 120.570 0.251 0.000 2.286 146 I HA -0.055 4.112 4.170 -0.004 0.000 0.248 146 I C 0.789 177.133 176.117 0.377 0.000 1.115 146 I CA 1.464 62.990 61.300 0.377 0.000 1.392 146 I CB -1.765 36.499 38.000 0.440 0.000 1.065 146 I HN 0.398 nan 8.210 nan 0.000 0.418 147 Y N 0.718 121.107 120.300 0.148 0.000 2.474 147 Y HA 0.518 5.065 4.550 -0.004 0.000 0.326 147 Y C -2.009 173.887 175.900 -0.006 0.000 1.160 147 Y CA -1.263 56.847 58.100 0.015 0.000 1.056 147 Y CB 1.473 39.903 38.460 -0.050 0.000 1.330 147 Y HN 0.043 nan 8.280 nan 0.000 0.447 148 D N 7.943 127.862 120.400 -0.801 0.000 2.575 148 D HA 0.318 4.956 4.640 -0.004 0.000 0.250 148 D C -2.299 173.556 176.300 -0.743 0.000 1.279 148 D CA -2.114 51.573 54.000 -0.522 0.000 0.925 148 D CB 2.776 43.456 40.800 -0.200 0.000 1.261 148 D HN 0.409 nan 8.370 nan 0.000 0.567 149 P HA -0.056 nan 4.420 nan 0.000 0.226 149 P C 0.871 178.122 177.300 -0.082 0.000 1.153 149 P CA 0.510 63.462 63.100 -0.247 0.000 0.777 149 P CB 0.821 32.615 31.700 0.157 0.000 0.794 150 E N -0.654 119.504 120.200 -0.069 0.000 2.230 150 E HA 0.040 4.388 4.350 -0.004 0.000 0.192 150 E C 0.722 177.294 176.600 -0.047 0.000 0.987 150 E CA 0.146 56.531 56.400 -0.024 0.000 0.841 150 E CB -0.086 29.614 29.700 0.000 0.000 0.783 150 E HN 0.209 nan 8.360 nan 0.000 0.481 151 L N 3.898 125.064 121.223 -0.094 0.000 2.283 151 L HA 0.208 4.545 4.340 -0.004 0.000 0.287 151 L C -2.227 174.597 176.870 -0.076 0.000 1.073 151 L CA -1.288 53.503 54.840 -0.081 0.000 0.822 151 L CB 0.756 42.755 42.059 -0.098 0.000 1.186 151 L HN -0.125 nan 8.230 nan 0.000 0.436 152 P HA 0.224 nan 4.420 nan 0.000 0.282 152 P C -0.167 177.120 177.300 -0.022 0.000 1.249 152 P CA -0.635 62.449 63.100 -0.028 0.000 0.806 152 P CB 1.191 32.880 31.700 -0.019 0.000 0.984 153 I N 1.228 121.792 120.570 -0.011 0.000 3.494 153 I HA 0.268 4.435 4.170 -0.004 0.000 0.266 153 I C 1.106 177.216 176.117 -0.012 0.000 1.264 153 I CA 0.104 61.407 61.300 0.004 0.000 1.230 153 I CB -0.620 37.393 38.000 0.020 0.000 1.420 153 I HN 0.336 nan 8.210 nan 0.000 0.675 159 V N 3.556 123.471 119.914 0.001 0.000 2.346 159 V HA -0.016 4.101 4.120 -0.004 0.000 0.244 159 V C 2.698 178.808 176.094 0.026 0.000 1.037 159 V CA 2.184 64.492 62.300 0.013 0.000 1.029 159 V CB -0.672 31.155 31.823 0.007 0.000 0.663 159 V HN 0.775 nan 8.190 nan 0.000 0.454 160 E N 0.547 120.759 120.200 0.020 0.000 2.516 160 E HA -0.180 4.167 4.350 -0.004 0.000 0.199 160 E C 1.570 178.188 176.600 0.030 0.000 1.069 160 E CA 0.602 57.026 56.400 0.041 0.000 0.876 160 E CB -0.396 29.323 29.700 0.031 0.000 0.843 160 E HN 0.619 nan 8.360 nan 0.000 0.530 161 E N 0.584 120.783 120.200 -0.000 0.000 1.987 161 E HA -0.218 4.130 4.350 -0.004 0.000 0.214 161 E C 0.747 177.321 176.600 -0.044 0.000 1.012 161 E CA 1.522 57.885 56.400 -0.063 0.000 0.881 161 E CB -0.261 29.399 29.700 -0.066 0.000 0.806 161 E HN 0.398 nan 8.360 nan 0.000 0.516 162 Y N -0.202 120.104 120.300 0.010 0.000 2.458 162 Y HA 0.183 4.730 4.550 -0.005 0.000 0.256 162 Y C 2.059 177.974 175.900 0.025 0.000 1.159 162 Y CA 0.023 58.130 58.100 0.012 0.000 1.261 162 Y CB 0.200 38.665 38.460 0.009 0.000 1.119 162 Y HN 0.102 nan 8.280 nan 0.000 0.524 163 R N -1.173 119.441 120.500 0.189 0.000 2.235 163 R HA -0.134 4.204 4.340 -0.004 0.000 0.213 163 R C 0.659 177.092 176.300 0.221 0.000 1.059 163 R CA 1.806 57.998 56.100 0.153 0.000 0.997 163 R CB 0.151 30.513 30.300 0.103 0.000 0.884 163 R HN 0.442 nan 8.270 nan 0.000 0.462 164 H N -3.279 115.829 119.070 0.063 0.000 2.122 164 H HA 0.127 4.680 4.556 -0.004 0.000 0.141 164 H C 0.061 175.413 175.328 0.040 0.000 0.900 164 H CA 0.477 56.551 56.048 0.044 0.000 0.616 164 H CB -0.180 29.596 29.762 0.024 0.000 0.582 164 H HN 0.188 nan 8.280 nan 0.000 0.369 165 G N 3.927 112.797 108.800 0.118 0.000 2.279 165 G HA2 -0.055 3.903 3.960 -0.004 0.000 0.285 165 G HA3 -0.055 3.903 3.960 -0.004 0.000 0.285 165 G C -0.416 174.481 174.900 -0.006 0.000 0.910 165 G CA 0.128 45.251 45.100 0.037 0.000 1.477 165 G HN 0.322 nan 8.290 nan 0.000 0.385 166 K N 2.356 122.741 120.400 -0.025 0.000 2.382 166 K HA 0.178 4.495 4.320 -0.004 0.000 0.286 166 K C 0.542 177.126 176.600 -0.026 0.000 1.062 166 K CA 0.035 56.304 56.287 -0.029 0.000 1.000 166 K CB 0.767 33.239 32.500 -0.047 0.000 0.954 166 K HN 0.405 nan 8.250 nan 0.000 0.470 167 S N 1.980 117.667 115.700 -0.023 0.000 2.801 167 S HA 0.538 5.006 4.470 -0.004 0.000 0.312 167 S C -0.484 174.105 174.600 -0.019 0.000 1.112 167 S CA -0.568 57.610 58.200 -0.038 0.000 0.943 167 S CB 1.467 64.620 63.200 -0.077 0.000 1.269 167 S HN 0.644 nan 8.310 nan 0.000 0.558 168 T N -1.498 113.041 114.554 -0.025 0.000 2.906 168 T HA 0.736 5.084 4.350 -0.004 0.000 0.295 168 T C 1.079 175.751 174.700 -0.046 0.000 1.075 168 T CA -0.173 61.919 62.100 -0.013 0.000 1.005 168 T CB 1.070 69.926 68.868 -0.020 0.000 1.136 168 T HN 0.819 nan 8.240 nan 0.000 0.498 169 A N 2.222 124.997 122.820 -0.073 0.000 1.859 169 A HA -0.022 4.295 4.320 -0.004 0.000 0.217 169 A C 2.292 179.644 177.584 -0.386 0.000 1.198 169 A CA 1.653 53.498 52.037 -0.319 0.000 0.629 169 A CB -1.078 17.742 19.000 -0.299 0.000 0.830 169 A HN 0.836 nan 8.150 nan 0.000 0.446 170 I N 0.673 121.175 120.570 -0.113 0.000 2.151 170 I HA -0.291 3.877 4.170 -0.004 0.000 0.243 170 I C 2.141 178.307 176.117 0.081 0.000 1.080 170 I CA 1.798 63.136 61.300 0.064 0.000 1.339 170 I CB -1.910 36.242 38.000 0.254 0.000 1.039 170 I HN 0.477 nan 8.210 nan 0.000 0.409 171 N N -0.458 118.290 118.700 0.080 0.000 2.166 171 N HA -0.244 4.494 4.740 -0.004 0.000 0.186 171 N C 1.956 177.469 175.510 0.005 0.000 1.019 171 N CA 0.698 53.805 53.050 0.096 0.000 0.856 171 N CB -0.270 38.239 38.487 0.038 0.000 0.993 171 N HN 0.441 nan 8.380 nan 0.000 0.426 172 H N 0.422 119.351 119.070 -0.235 0.000 2.489 172 H HA -0.081 4.472 4.556 -0.005 0.000 0.295 172 H C 1.563 176.633 175.328 -0.431 0.000 1.082 172 H CA 1.134 56.978 56.048 -0.339 0.000 1.295 172 H CB -0.156 29.348 29.762 -0.430 0.000 1.380 172 H HN 0.291 nan 8.280 nan 0.000 0.548 173 F N -0.633 119.097 119.950 -0.366 0.000 2.128 173 F HA -0.205 4.318 4.527 -0.006 0.000 0.295 173 F C 1.893 177.176 175.800 -0.863 0.000 1.100 173 F CA 0.762 58.248 58.000 -0.857 0.000 1.260 173 F CB -0.205 38.039 39.000 -1.259 0.000 1.009 173 F HN 0.131 nan 8.300 nan 0.000 0.476 174 Y N -0.225 120.001 120.300 -0.124 0.000 2.544 174 Y HA -0.043 4.505 4.550 -0.004 0.000 0.286 174 Y C 1.952 177.846 175.900 -0.011 0.000 1.141 174 Y CA 0.524 58.649 58.100 0.041 0.000 1.299 174 Y CB -0.505 38.017 38.460 0.104 0.000 1.030 174 Y HN 0.141 nan 8.280 nan 0.000 0.543 175 E N -0.819 119.385 120.200 0.007 0.000 2.166 175 E HA -0.053 4.295 4.350 -0.004 0.000 0.192 175 E C 1.566 178.061 176.600 -0.175 0.000 0.967 175 E CA 0.740 57.085 56.400 -0.092 0.000 0.840 175 E CB 0.277 29.870 29.700 -0.177 0.000 0.795 175 E HN 0.087 nan 8.360 nan 0.000 0.470 176 K N -0.166 120.059 120.400 -0.293 0.000 2.418 176 K HA 0.243 4.561 4.320 -0.004 0.000 0.208 176 K C 1.747 178.257 176.600 -0.150 0.000 1.261 176 K CA -0.022 56.097 56.287 -0.281 0.000 0.874 176 K CB -0.064 32.120 32.500 -0.527 0.000 1.451 176 K HN -0.100 nan 8.250 nan 0.000 0.466 177 L N 0.426 121.561 121.223 -0.147 0.000 1.956 177 L HA -0.165 4.172 4.340 -0.004 0.000 0.216 177 L C 1.720 178.620 176.870 0.051 0.000 1.073 177 L CA 1.387 56.198 54.840 -0.049 0.000 0.762 177 L CB -0.441 41.583 42.059 -0.059 0.000 0.889 177 L HN 0.180 nan 8.230 nan 0.000 0.433 178 F N 0.893 120.791 119.950 -0.088 0.000 2.549 178 F HA -0.170 4.353 4.527 -0.005 0.000 0.295 178 F C 1.630 177.288 175.800 -0.237 0.000 1.124 178 F CA 0.868 58.731 58.000 -0.228 0.000 1.482 178 F CB -0.993 37.987 39.000 -0.034 0.000 1.108 178 F HN 0.307 nan 8.300 nan 0.000 0.602 179 K N -1.010 119.418 120.400 0.047 0.000 3.135 179 K HA 0.380 4.697 4.320 -0.004 0.000 0.210 179 K C 0.414 176.998 176.600 -0.026 0.000 1.176 179 K CA 0.074 56.365 56.287 0.006 0.000 1.064 179 K CB -0.077 32.440 32.500 0.028 0.000 1.009 179 K HN 0.237 nan 8.250 nan 0.000 0.472 180 L N 0.270 121.460 121.223 -0.055 0.000 2.526 180 L HA 0.147 4.485 4.340 -0.004 0.000 0.210 180 L C 1.363 178.210 176.870 -0.039 0.000 1.048 180 L CA 0.094 54.909 54.840 -0.041 0.000 0.852 180 L CB 0.110 42.149 42.059 -0.034 0.000 1.128 180 L HN 0.056 nan 8.230 nan 0.000 0.482 181 K N 0.906 121.269 120.400 -0.060 0.000 2.189 181 K HA -0.219 4.099 4.320 -0.004 0.000 0.207 181 K C 1.470 178.066 176.600 -0.005 0.000 1.046 181 K CA 1.864 58.138 56.287 -0.022 0.000 0.928 181 K CB -0.565 31.936 32.500 0.002 0.000 0.720 181 K HN 0.444 nan 8.250 nan 0.000 0.458 182 D N 0.263 120.658 120.400 -0.008 0.000 2.110 182 D HA -0.098 4.540 4.640 -0.004 0.000 0.202 182 D C 1.035 177.332 176.300 -0.004 0.000 0.975 182 D CA 0.394 54.394 54.000 0.000 0.000 0.839 182 D CB -0.179 40.623 40.800 0.004 0.000 0.996 182 D HN 0.002 nan 8.370 nan 0.000 0.464 186 T N 2.283 116.831 114.554 -0.009 0.000 2.946 186 T HA -0.010 4.337 4.350 -0.004 0.000 0.311 186 T C 0.900 175.598 174.700 -0.004 0.000 1.063 186 T CA 0.478 62.574 62.100 -0.007 0.000 1.139 186 T CB 0.659 69.520 68.868 -0.011 0.000 0.994 186 T HN 0.120 nan 8.240 nan 0.000 0.547 187 E N 2.448 122.647 120.200 -0.002 0.000 2.051 187 E HA -0.104 4.243 4.350 -0.004 0.000 0.192 187 E C 2.362 178.962 176.600 -0.001 0.000 0.991 187 E CA 1.461 57.861 56.400 -0.000 0.000 0.799 187 E CB -0.507 29.194 29.700 0.001 0.000 0.748 187 E HN 0.671 nan 8.360 nan 0.000 0.449 188 T N 0.550 115.103 114.554 -0.003 0.000 2.881 188 T HA -0.095 4.253 4.350 -0.004 0.000 0.270 188 T C 1.820 176.516 174.700 -0.006 0.000 1.068 188 T CA 1.159 63.256 62.100 -0.004 0.000 1.131 188 T CB -0.462 68.402 68.868 -0.006 0.000 0.871 188 T HN 0.369 nan 8.240 nan 0.000 0.479 189 G N 2.073 110.868 108.800 -0.008 0.000 2.459 189 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.217 189 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.217 189 G C 1.559 176.457 174.900 -0.003 0.000 1.183 189 G CA 0.804 45.898 45.100 -0.010 0.000 0.776 189 G HN 0.449 nan 8.290 nan 0.000 0.552 190 K N 0.038 120.439 120.400 0.001 0.000 2.103 190 K HA -0.123 4.195 4.320 -0.004 0.000 0.207 190 K C 2.491 179.099 176.600 0.013 0.000 1.048 190 K CA 1.401 57.693 56.287 0.009 0.000 0.930 190 K CB -0.156 32.350 32.500 0.009 0.000 0.716 190 K HN 0.360 nan 8.250 nan 0.000 0.444 191 Q N 1.588 121.393 119.800 0.008 0.000 1.985 191 Q HA -0.171 4.166 4.340 -0.004 0.000 0.207 191 Q C 1.897 177.904 176.000 0.012 0.000 0.996 191 Q CA 1.828 57.635 55.803 0.008 0.000 0.851 191 Q CB -0.394 28.346 28.738 0.002 0.000 0.921 191 Q HN 0.312 nan 8.270 nan 0.000 0.418 192 L N -0.013 121.214 121.223 0.007 0.000 2.046 192 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 192 L C 2.551 179.435 176.870 0.025 0.000 1.077 192 L CA 1.072 55.917 54.840 0.008 0.000 0.747 192 L CB -0.994 41.063 42.059 -0.003 0.000 0.896 192 L HN 0.370 nan 8.230 nan 0.000 0.432 193 A N 0.070 122.905 122.820 0.024 0.000 2.024 193 A HA -0.253 4.065 4.320 -0.004 0.000 0.220 193 A C 2.436 180.064 177.584 0.073 0.000 1.164 193 A CA 2.018 54.078 52.037 0.037 0.000 0.643 193 A CB -0.442 18.570 19.000 0.019 0.000 0.806 193 A HN 0.389 nan 8.150 nan 0.000 0.451 194 K N -0.394 120.045 120.400 0.063 0.000 2.007 194 K HA -0.140 4.178 4.320 -0.004 0.000 0.206 194 K C 2.060 178.705 176.600 0.074 0.000 1.047 194 K CA 1.400 57.733 56.287 0.077 0.000 0.937 194 K CB -0.215 32.309 32.500 0.041 0.000 0.718 194 K HN 0.548 nan 8.250 nan 0.000 0.438 195 E N -0.003 120.228 120.200 0.051 0.000 2.267 195 E HA -0.199 4.149 4.350 -0.004 0.000 0.197 195 E C 1.857 178.509 176.600 0.087 0.000 0.998 195 E CA 0.793 57.221 56.400 0.047 0.000 0.830 195 E CB 0.264 29.976 29.700 0.019 0.000 0.751 195 E HN 0.159 nan 8.360 nan 0.000 0.491 196 R N -0.608 119.958 120.500 0.109 0.000 2.055 196 R HA -0.064 4.274 4.340 -0.004 0.000 0.226 196 R C 2.288 178.726 176.300 0.231 0.000 1.135 196 R CA 1.424 57.620 56.100 0.161 0.000 0.959 196 R CB -1.237 29.136 30.300 0.123 0.000 0.854 196 R HN 0.468 nan 8.270 nan 0.000 0.431 197 H N 0.990 120.094 119.070 0.058 0.000 2.353 197 H HA -0.134 4.417 4.556 -0.007 0.000 0.298 197 H C 1.918 177.200 175.328 -0.077 0.000 1.103 197 H CA 1.907 57.945 56.048 -0.017 0.000 1.293 197 H CB 0.382 30.096 29.762 -0.080 0.000 1.372 197 H HN 0.048 nan 8.280 nan 0.000 0.501 198 V N -0.710 119.210 119.914 0.010 0.000 2.295 198 V HA -0.155 3.963 4.120 -0.004 0.000 0.246 198 V C 1.525 177.655 176.094 0.060 0.000 1.049 198 V CA 1.128 63.390 62.300 -0.064 0.000 1.024 198 V CB -1.245 30.568 31.823 -0.016 0.000 0.648 198 V HN 0.177 nan 8.190 nan 0.000 0.447 202 Q N 0.638 120.399 119.800 -0.065 0.000 2.084 202 Q HA -0.068 4.270 4.340 -0.004 0.000 0.202 202 Q C 1.685 177.654 176.000 -0.051 0.000 0.978 202 Q CA 1.759 57.544 55.803 -0.030 0.000 0.844 202 Q CB -0.200 28.569 28.738 0.050 0.000 0.898 202 Q HN 0.289 nan 8.270 nan 0.000 0.426 203 F N 0.305 120.071 119.950 -0.306 0.000 2.128 203 F HA -0.086 4.439 4.527 -0.003 0.000 0.295 203 F C 1.717 177.438 175.800 -0.133 0.000 1.100 203 F CA 1.181 59.018 58.000 -0.272 0.000 1.260 203 F CB -0.412 38.309 39.000 -0.463 0.000 1.009 203 F HN 0.218 nan 8.300 nan 0.000 0.476 204 I N -0.462 120.178 120.570 0.117 0.000 2.567 204 I HA -0.143 4.025 4.170 -0.004 0.000 0.257 204 I C 1.980 178.119 176.117 0.038 0.000 1.184 204 I CA 1.888 63.208 61.300 0.033 0.000 1.451 204 I CB -1.280 36.642 38.000 -0.131 0.000 1.089 204 I HN 0.391 nan 8.210 nan 0.000 0.441 205 E N 1.054 121.258 120.200 0.007 0.000 2.086 205 E HA -0.185 4.163 4.350 -0.004 0.000 0.190 205 E C 2.255 178.842 176.600 -0.021 0.000 0.975 205 E CA 0.222 56.630 56.400 0.013 0.000 0.813 205 E CB -0.042 29.661 29.700 0.004 0.000 0.768 205 E HN 0.349 nan 8.360 nan 0.000 0.457 206 R N -0.069 120.381 120.500 -0.083 0.000 2.148 206 R HA -0.106 4.231 4.340 -0.004 0.000 0.227 206 R C 1.858 178.067 176.300 -0.151 0.000 1.103 206 R CA 1.176 57.200 56.100 -0.127 0.000 0.983 206 R CB -0.694 29.495 30.300 -0.184 0.000 0.874 206 R HN 0.284 nan 8.270 nan 0.000 0.451 207 F N 0.456 120.198 119.950 -0.347 0.000 2.163 207 F HA -0.069 4.457 4.527 -0.003 0.000 0.297 207 F C 1.551 177.260 175.800 -0.151 0.000 1.094 207 F CA 1.404 59.218 58.000 -0.310 0.000 1.290 207 F CB -0.191 38.609 39.000 -0.332 0.000 1.017 207 F HN 0.085 nan 8.300 nan 0.000 0.483 208 L N -0.153 121.125 121.223 0.090 0.000 2.072 208 L HA 0.007 4.345 4.340 -0.004 0.000 0.205 208 L C 2.424 179.325 176.870 0.051 0.000 1.079 208 L CA 1.789 56.644 54.840 0.025 0.000 0.752 208 L CB -2.109 39.961 42.059 0.019 0.000 0.906 208 L HN 0.131 nan 8.230 nan 0.000 0.436 209 S N -0.293 115.415 115.700 0.014 0.000 2.383 209 S HA -0.229 4.239 4.470 -0.004 0.000 0.229 209 S C 1.846 176.437 174.600 -0.015 0.000 1.030 209 S CA 1.458 59.662 58.200 0.007 0.000 1.002 209 S CB -0.845 62.347 63.200 -0.013 0.000 0.829 209 S HN 0.661 nan 8.310 nan 0.000 0.467 210 E N 0.072 120.230 120.200 -0.070 0.000 2.208 210 E HA -0.062 4.285 4.350 -0.004 0.000 0.193 210 E C 1.629 178.177 176.600 -0.087 0.000 0.988 210 E CA 0.585 56.917 56.400 -0.115 0.000 0.828 210 E CB -0.254 29.325 29.700 -0.200 0.000 0.763 210 E HN 0.743 nan 8.360 nan 0.000 0.478 211 W N 1.654 122.770 121.300 -0.307 0.000 2.341 211 W HA -0.259 4.399 4.660 -0.003 0.000 0.283 211 W C 0.484 176.930 176.519 -0.122 0.000 1.215 211 W CA 1.720 58.911 57.345 -0.257 0.000 1.211 211 W CB 0.155 29.488 29.460 -0.211 0.000 1.131 211 W HN 0.148 nan 8.180 nan 0.000 0.552 212 N N -1.502 117.199 118.700 0.003 0.000 3.327 212 N HA 0.406 5.144 4.740 -0.004 0.000 0.196 212 N C 0.322 175.792 175.510 -0.067 0.000 1.296 212 N CA 0.766 53.778 53.050 -0.063 0.000 1.122 212 N CB -0.124 38.383 38.487 0.033 0.000 1.279 212 N HN -0.045 nan 8.380 nan 0.000 0.559 213 G N 0.000 108.782 108.800 -0.029 0.000 5.446 213 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 213 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 213 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925