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 2eui_1_D DATA FIRST_RESID 2 DATA SEQUENCE RIVQATLEHL DLLAPLFVKY REFYGXLSYP ESSRKFLEKR LRRKESVIYL DATA SEQUENCE ALADEEDRLL GFCQLYPSFS SLSLKRVWIL NDIYVAEEAR RQLVADHLLQ DATA SEQUENCE HAKQXARETH AVRXRVSTSV DNEVAQKVYE SIGFREDQEF KNYTLPISDE DATA SEQUENCE LS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.265 176.300 -0.059 0.000 0.893 2 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 2 R CB 0.000 30.281 30.300 -0.031 0.000 0.687 3 I N 4.217 124.740 120.570 -0.079 0.000 2.395 3 I HA 0.412 4.584 4.170 0.004 0.000 0.289 3 I C -0.154 175.896 176.117 -0.112 0.000 1.023 3 I CA -0.831 60.381 61.300 -0.147 0.000 1.350 3 I CB 1.691 39.507 38.000 -0.308 0.000 1.409 3 I HN 0.143 nan 8.210 nan 0.000 0.507 4 V N 5.656 125.519 119.914 -0.085 0.000 2.733 4 V HA 0.182 4.304 4.120 0.004 0.000 0.306 4 V C -0.196 175.875 176.094 -0.039 0.000 1.084 4 V CA -0.806 61.473 62.300 -0.036 0.000 0.905 4 V CB 1.878 33.680 31.823 -0.036 0.000 1.010 4 V HN 0.785 nan 8.190 nan 0.000 0.424 5 Q N 3.406 123.217 119.800 0.019 0.000 2.289 5 Q HA 0.555 4.897 4.340 0.004 0.000 0.273 5 Q C 0.292 176.129 176.000 -0.272 0.000 1.029 5 Q CA 0.057 55.792 55.803 -0.113 0.000 0.896 5 Q CB 1.203 29.878 28.738 -0.106 0.000 1.182 5 Q HN 1.017 nan 8.270 nan 0.000 0.385 6 A N 3.718 126.326 122.820 -0.354 0.000 2.386 6 A HA 0.441 4.764 4.320 0.004 0.000 0.246 6 A C 0.155 177.611 177.584 -0.214 0.000 1.089 6 A CA 0.348 52.103 52.037 -0.470 0.000 0.790 6 A CB 1.090 19.896 19.000 -0.323 0.000 1.042 6 A HN 0.823 nan 8.150 nan 0.000 0.497 7 T N -0.573 113.990 114.554 0.016 0.000 2.787 7 T HA 0.377 4.729 4.350 0.004 0.000 0.297 7 T C 0.689 175.458 174.700 0.116 0.000 1.221 7 T CA -0.470 61.689 62.100 0.099 0.000 1.006 7 T CB 0.663 69.625 68.868 0.156 0.000 1.328 7 T HN 0.540 nan 8.240 nan 0.000 0.509 8 L N 1.837 123.084 121.223 0.040 0.000 2.197 8 L HA -0.020 4.322 4.340 0.004 0.000 0.215 8 L C 2.205 179.082 176.870 0.012 0.000 1.095 8 L CA 1.975 56.821 54.840 0.010 0.000 0.764 8 L CB -0.748 41.308 42.059 -0.006 0.000 0.897 8 L HN 0.747 nan 8.230 nan 0.000 0.436 9 E N -1.252 118.957 120.200 0.015 0.000 1.998 9 E HA -0.251 4.101 4.350 0.004 0.000 0.196 9 E C 1.878 178.424 176.600 -0.091 0.000 1.003 9 E CA 1.584 57.934 56.400 -0.084 0.000 0.829 9 E CB -0.262 29.306 29.700 -0.220 0.000 0.777 9 E HN 0.603 nan 8.360 nan 0.000 0.460 10 H N 0.556 119.604 119.070 -0.037 0.000 2.545 10 H HA -0.168 4.390 4.556 0.004 0.000 0.294 10 H C 1.683 176.980 175.328 -0.052 0.000 1.083 10 H CA 0.690 56.713 56.048 -0.041 0.000 1.204 10 H CB -0.276 29.456 29.762 -0.050 0.000 1.350 10 H HN 0.100 nan 8.280 nan 0.000 0.582 11 L N 0.941 122.188 121.223 0.039 0.000 2.010 11 L HA -0.279 4.064 4.340 0.004 0.000 0.219 11 L C 1.759 178.633 176.870 0.008 0.000 1.077 11 L CA 2.028 56.868 54.840 -0.001 0.000 0.773 11 L CB -0.676 41.377 42.059 -0.010 0.000 0.892 11 L HN 0.260 nan 8.230 nan 0.000 0.436 12 D N -0.841 119.564 120.400 0.008 0.000 2.104 12 D HA -0.214 4.429 4.640 0.004 0.000 0.194 12 D C 2.187 178.505 176.300 0.029 0.000 0.994 12 D CA 1.833 55.843 54.000 0.016 0.000 0.830 12 D CB -0.179 40.624 40.800 0.004 0.000 0.959 12 D HN 0.393 nan 8.370 nan 0.000 0.452 13 L N 0.426 121.667 121.223 0.030 0.000 2.141 13 L HA -0.076 4.266 4.340 0.004 0.000 0.209 13 L C 2.033 178.934 176.870 0.053 0.000 1.094 13 L CA 1.195 56.063 54.840 0.048 0.000 0.763 13 L CB -0.338 41.757 42.059 0.060 0.000 0.908 13 L HN -0.013 nan 8.230 nan 0.000 0.437 14 L N -0.415 120.824 121.223 0.027 0.000 2.127 14 L HA 0.206 4.548 4.340 0.004 0.000 0.203 14 L C 2.528 179.399 176.870 0.002 0.000 1.080 14 L CA 1.681 56.500 54.840 -0.034 0.000 0.768 14 L CB -1.008 40.963 42.059 -0.147 0.000 0.924 14 L HN 0.215 nan 8.230 nan 0.000 0.444 15 A N 1.346 124.187 122.820 0.036 0.000 1.909 15 A HA -0.229 4.093 4.320 0.004 0.000 0.221 15 A C 0.073 177.767 177.584 0.184 0.000 1.223 15 A CA 2.575 54.688 52.037 0.127 0.000 0.658 15 A CB -2.467 16.596 19.000 0.106 0.000 0.831 15 A HN 0.535 nan 8.150 nan 0.000 0.462 16 P HA -0.126 nan 4.420 nan 0.000 0.218 16 P C 1.577 178.988 177.300 0.185 0.000 1.149 16 P CA 1.243 64.426 63.100 0.139 0.000 0.817 16 P CB -0.126 31.638 31.700 0.107 0.000 0.785 17 L N -1.450 119.906 121.223 0.222 0.000 2.179 17 L HA 0.044 4.387 4.340 0.004 0.000 0.208 17 L C 2.401 179.535 176.870 0.440 0.000 1.096 17 L CA 1.217 56.270 54.840 0.356 0.000 0.779 17 L CB -1.522 40.787 42.059 0.417 0.000 0.922 17 L HN -0.229 nan 8.230 nan 0.000 0.443 18 F N -0.696 119.324 119.950 0.116 0.000 2.161 18 F HA -0.191 4.338 4.527 0.003 0.000 0.300 18 F C 2.121 178.047 175.800 0.209 0.000 1.089 18 F CA 1.781 59.862 58.000 0.135 0.000 1.282 18 F CB -0.609 38.372 39.000 -0.031 0.000 1.010 18 F HN -0.059 nan 8.300 nan 0.000 0.485 19 V N 0.755 120.717 119.914 0.079 0.000 2.244 19 V HA -0.290 3.832 4.120 0.004 0.000 0.244 19 V C 2.579 178.639 176.094 -0.056 0.000 1.042 19 V CA 1.986 64.254 62.300 -0.055 0.000 1.006 19 V CB -0.695 31.147 31.823 0.032 0.000 0.641 19 V HN 0.153 nan 8.190 nan 0.000 0.446 20 K N -0.379 120.050 120.400 0.048 0.000 2.127 20 K HA -0.259 4.063 4.320 0.004 0.000 0.208 20 K C 2.090 178.617 176.600 -0.121 0.000 1.047 20 K CA 2.126 58.451 56.287 0.062 0.000 0.927 20 K CB -0.792 31.850 32.500 0.236 0.000 0.716 20 K HN 0.654 nan 8.250 nan 0.000 0.450 21 Y N 2.043 122.030 120.300 -0.522 0.000 2.114 21 Y HA -0.203 4.349 4.550 0.003 0.000 0.284 21 Y C 2.174 177.963 175.900 -0.185 0.000 1.143 21 Y CA 1.626 59.222 58.100 -0.840 0.000 1.135 21 Y CB -0.414 37.727 38.460 -0.532 0.000 0.980 21 Y HN -0.036 nan 8.280 nan 0.000 0.499 22 R N 0.303 120.478 120.500 -0.542 0.000 2.120 22 R HA -0.143 4.199 4.340 0.004 0.000 0.234 22 R C 2.173 178.321 176.300 -0.252 0.000 1.123 22 R CA 1.682 57.470 56.100 -0.519 0.000 0.975 22 R CB -0.279 29.736 30.300 -0.475 0.000 0.866 22 R HN 0.554 nan 8.270 nan 0.000 0.446 23 E N 0.143 120.243 120.200 -0.168 0.000 2.028 23 E HA -0.179 4.173 4.350 0.004 0.000 0.190 23 E C 1.691 178.253 176.600 -0.064 0.000 0.984 23 E CA 0.925 57.265 56.400 -0.099 0.000 0.800 23 E CB -0.219 29.451 29.700 -0.051 0.000 0.758 23 E HN 0.200 nan 8.360 nan 0.000 0.448 24 F N 0.669 120.527 119.950 -0.153 0.000 2.184 24 F HA -0.246 4.283 4.527 0.003 0.000 0.301 24 F C 1.291 176.896 175.800 -0.325 0.000 1.076 24 F CA 1.355 59.249 58.000 -0.176 0.000 1.295 24 F CB -0.096 38.857 39.000 -0.080 0.000 1.026 24 F HN 0.011 nan 8.300 nan 0.000 0.494 25 Y N 0.991 121.187 120.300 -0.174 0.000 2.537 25 Y HA 0.370 4.922 4.550 0.004 0.000 0.303 25 Y C 1.198 176.961 175.900 -0.229 0.000 1.176 25 Y CA 0.085 58.040 58.100 -0.241 0.000 1.273 25 Y CB -0.371 37.938 38.460 -0.252 0.000 1.110 25 Y HN 0.242 nan 8.280 nan 0.000 0.518 29 S N 1.416 116.878 115.700 -0.398 0.000 3.900 29 S HA 0.276 4.748 4.470 0.004 0.000 0.248 29 S C -0.310 174.165 174.600 -0.208 0.000 1.310 29 S CA -0.332 57.727 58.200 -0.235 0.000 0.915 29 S CB -0.989 62.127 63.200 -0.141 0.000 1.588 29 S HN 0.342 nan 8.310 nan 0.000 0.472 30 Y N 2.243 122.511 120.300 -0.052 0.000 2.530 30 Y HA 0.236 4.788 4.550 0.004 0.000 0.340 30 Y C -1.497 174.408 175.900 0.007 0.000 1.247 30 Y CA -2.207 55.880 58.100 -0.021 0.000 1.727 30 Y CB -0.797 37.647 38.460 -0.026 0.000 1.613 30 Y HN 0.451 nan 8.280 nan 0.000 0.464 31 P HA -0.263 nan 4.420 nan 0.000 0.216 31 P C 1.385 178.765 177.300 0.133 0.000 1.167 31 P CA 1.858 65.024 63.100 0.110 0.000 0.914 31 P CB 0.456 32.201 31.700 0.075 0.000 0.793 32 E N -0.381 119.893 120.200 0.124 0.000 2.023 32 E HA -0.133 4.219 4.350 0.004 0.000 0.196 32 E C 2.187 178.861 176.600 0.123 0.000 1.003 32 E CA 1.423 57.887 56.400 0.108 0.000 0.809 32 E CB -1.164 28.588 29.700 0.086 0.000 0.755 32 E HN 0.214 nan 8.360 nan 0.000 0.449 33 S N 1.196 116.971 115.700 0.126 0.000 2.383 33 S HA -0.119 4.354 4.470 0.004 0.000 0.229 33 S C 2.248 176.964 174.600 0.193 0.000 1.030 33 S CA 1.178 59.443 58.200 0.108 0.000 1.002 33 S CB -0.170 63.028 63.200 -0.004 0.000 0.829 33 S HN 0.165 nan 8.310 nan 0.000 0.467 34 S N 1.009 116.847 115.700 0.229 0.000 2.356 34 S HA -0.116 4.356 4.470 0.004 0.000 0.223 34 S C 1.920 176.779 174.600 0.431 0.000 1.032 34 S CA 1.154 59.571 58.200 0.363 0.000 1.005 34 S CB -0.260 63.108 63.200 0.280 0.000 0.867 34 S HN 0.496 nan 8.310 nan 0.000 0.449 35 R N 1.302 121.964 120.500 0.269 0.000 2.092 35 R HA 0.012 4.355 4.340 0.004 0.000 0.231 35 R C 2.200 178.586 176.300 0.143 0.000 1.119 35 R CA 1.344 57.552 56.100 0.180 0.000 0.970 35 R CB -0.130 30.244 30.300 0.123 0.000 0.864 35 R HN 0.216 nan 8.270 nan 0.000 0.440 36 K N -0.639 119.856 120.400 0.158 0.000 2.209 36 K HA -0.157 4.166 4.320 0.004 0.000 0.204 36 K C 1.660 178.349 176.600 0.148 0.000 1.048 36 K CA 1.271 57.631 56.287 0.122 0.000 0.940 36 K CB -0.083 32.484 32.500 0.112 0.000 0.729 36 K HN 0.167 nan 8.250 nan 0.000 0.451 37 F N 0.591 120.582 119.950 0.069 0.000 2.270 37 F HA 0.000 4.529 4.527 0.003 0.000 0.295 37 F C 1.495 177.288 175.800 -0.012 0.000 1.087 37 F CA 0.774 58.814 58.000 0.067 0.000 1.365 37 F CB 0.102 39.210 39.000 0.180 0.000 1.056 37 F HN -0.112 nan 8.300 nan 0.000 0.506 38 L N 0.163 121.429 121.223 0.072 0.000 2.056 38 L HA -0.181 4.161 4.340 0.004 0.000 0.207 38 L C 2.487 179.261 176.870 -0.160 0.000 1.078 38 L CA 1.768 56.501 54.840 -0.178 0.000 0.749 38 L CB -0.712 41.194 42.059 -0.254 0.000 0.901 38 L HN 0.222 nan 8.230 nan 0.000 0.433 39 E N 0.445 120.596 120.200 -0.081 0.000 2.077 39 E HA -0.236 4.116 4.350 0.004 0.000 0.193 39 E C 2.168 178.710 176.600 -0.096 0.000 0.989 39 E CA 1.154 57.513 56.400 -0.068 0.000 0.800 39 E CB 0.174 29.859 29.700 -0.025 0.000 0.746 39 E HN 0.352 nan 8.360 nan 0.000 0.452 40 K N 0.066 120.393 120.400 -0.121 0.000 2.026 40 K HA -0.175 4.147 4.320 0.004 0.000 0.208 40 K C 2.343 178.833 176.600 -0.184 0.000 1.048 40 K CA 1.155 57.356 56.287 -0.143 0.000 0.929 40 K CB -0.098 32.300 32.500 -0.170 0.000 0.713 40 K HN -0.092 nan 8.250 nan 0.000 0.439 41 R N 1.119 121.452 120.500 -0.278 0.000 2.081 41 R HA -0.025 4.317 4.340 0.004 0.000 0.235 41 R C 2.083 178.299 176.300 -0.140 0.000 1.131 41 R CA 1.220 57.172 56.100 -0.248 0.000 0.960 41 R CB -0.485 29.615 30.300 -0.334 0.000 0.856 41 R HN 0.148 nan 8.270 nan 0.000 0.436 42 L N -0.575 120.570 121.223 -0.130 0.000 2.109 42 L HA 0.000 4.342 4.340 0.004 0.000 0.207 42 L C 2.600 179.433 176.870 -0.061 0.000 1.086 42 L CA 1.226 56.012 54.840 -0.089 0.000 0.760 42 L CB -0.363 41.646 42.059 -0.084 0.000 0.910 42 L HN 0.155 nan 8.230 nan 0.000 0.437 43 R N 0.605 121.067 120.500 -0.063 0.000 2.075 43 R HA -0.095 4.247 4.340 0.004 0.000 0.232 43 R C 2.211 178.487 176.300 -0.039 0.000 1.126 43 R CA 1.217 57.291 56.100 -0.044 0.000 0.963 43 R CB 0.032 30.307 30.300 -0.042 0.000 0.858 43 R HN 0.261 nan 8.270 nan 0.000 0.435 44 R N 0.279 120.748 120.500 -0.053 0.000 2.297 44 R HA 0.099 4.442 4.340 0.004 0.000 0.197 44 R C 0.178 176.460 176.300 -0.030 0.000 0.943 44 R CA 0.288 56.363 56.100 -0.042 0.000 1.038 44 R CB 0.200 30.465 30.300 -0.058 0.000 0.957 44 R HN 0.124 nan 8.270 nan 0.000 0.484 45 K N 0.451 120.831 120.400 -0.034 0.000 3.071 45 K HA -0.222 4.100 4.320 0.004 0.000 0.265 45 K C -0.234 176.368 176.600 0.003 0.000 1.060 45 K CA 0.849 57.127 56.287 -0.015 0.000 0.767 45 K CB -1.125 31.376 32.500 0.002 0.000 1.241 45 K HN 0.428 nan 8.250 nan 0.000 0.486 46 E N 0.155 120.346 120.200 -0.014 0.000 2.502 46 E HA -0.031 4.321 4.350 0.004 0.000 0.194 46 E C 0.574 177.229 176.600 0.091 0.000 1.062 46 E CA 0.594 56.996 56.400 0.004 0.000 0.867 46 E CB 0.284 29.947 29.700 -0.061 0.000 0.888 46 E HN 0.500 nan 8.360 nan 0.000 0.510 47 S N -1.013 114.746 115.700 0.099 0.000 2.685 47 S HA 0.565 5.037 4.470 0.004 0.000 0.282 47 S C -0.697 173.931 174.600 0.046 0.000 1.159 47 S CA -0.977 57.332 58.200 0.182 0.000 0.833 47 S CB 2.231 65.587 63.200 0.261 0.000 1.151 47 S HN -0.113 nan 8.310 nan 0.000 0.485 48 V N 1.650 121.553 119.914 -0.018 0.000 2.380 48 V HA 0.463 4.585 4.120 0.004 0.000 0.286 48 V C -0.933 174.935 176.094 -0.378 0.000 1.015 48 V CA -0.411 61.753 62.300 -0.226 0.000 0.834 48 V CB 0.767 32.420 31.823 -0.283 0.000 1.009 48 V HN 0.821 nan 8.190 nan 0.000 0.428 49 I N 4.979 125.323 120.570 -0.377 0.000 2.359 49 I HA 0.468 4.640 4.170 0.004 0.000 0.294 49 I C -0.938 174.926 176.117 -0.422 0.000 0.987 49 I CA -0.635 60.478 61.300 -0.312 0.000 1.225 49 I CB 1.473 39.345 38.000 -0.214 0.000 1.366 49 I HN 0.424 nan 8.210 nan 0.000 0.466 50 Y N 6.185 126.430 120.300 -0.093 0.000 2.341 50 Y HA 0.543 5.095 4.550 0.003 0.000 0.337 50 Y C -0.268 175.580 175.900 -0.088 0.000 1.014 50 Y CA -0.732 57.274 58.100 -0.155 0.000 1.111 50 Y CB 1.409 39.732 38.460 -0.229 0.000 1.194 50 Y HN 0.297 nan 8.280 nan 0.000 0.462 51 L N 3.458 124.701 121.223 0.033 0.000 2.298 51 L HA 0.623 4.965 4.340 0.004 0.000 0.284 51 L C 0.063 176.933 176.870 -0.000 0.000 1.013 51 L CA -1.058 53.797 54.840 0.025 0.000 0.824 51 L CB 1.530 43.550 42.059 -0.065 0.000 1.221 51 L HN 0.751 nan 8.230 nan 0.000 0.418 52 A N 6.074 128.906 122.820 0.020 0.000 2.922 52 A HA 0.460 4.782 4.320 0.004 0.000 0.298 52 A C 0.201 177.784 177.584 -0.002 0.000 1.588 52 A CA -0.399 51.627 52.037 -0.019 0.000 1.288 52 A CB -0.551 18.433 19.000 -0.026 0.000 1.130 52 A HN 0.648 nan 8.150 nan 0.000 0.557 53 L N 1.166 122.388 121.223 -0.002 0.000 2.452 53 L HA 0.326 4.669 4.340 0.004 0.000 0.267 53 L C 1.499 178.367 176.870 -0.005 0.000 1.188 53 L CA -0.377 54.471 54.840 0.013 0.000 0.821 53 L CB 0.475 42.550 42.059 0.027 0.000 1.102 53 L HN 0.658 nan 8.230 nan 0.000 0.470 54 A N 2.005 124.825 122.820 0.001 0.000 3.447 54 A HA 0.012 4.334 4.320 0.004 0.000 0.142 54 A C 0.819 178.394 177.584 -0.015 0.000 1.271 54 A CA 0.841 52.871 52.037 -0.011 0.000 1.067 54 A CB -0.123 18.875 19.000 -0.004 0.000 1.324 54 A HN 0.892 nan 8.150 nan 0.000 0.654 55 D N -2.741 117.652 120.400 -0.011 0.000 3.012 55 D HA 0.089 4.731 4.640 0.004 0.000 0.230 55 D C 1.760 178.057 176.300 -0.006 0.000 1.477 55 D CA 0.444 54.437 54.000 -0.013 0.000 1.329 55 D CB -0.595 40.195 40.800 -0.018 0.000 0.951 55 D HN 0.385 nan 8.370 nan 0.000 0.224 56 E N 1.043 121.240 120.200 -0.005 0.000 2.058 56 E HA -0.149 4.203 4.350 0.004 0.000 0.194 56 E C -0.185 176.417 176.600 0.002 0.000 0.997 56 E CA 1.270 57.669 56.400 -0.002 0.000 0.801 56 E CB 0.001 29.699 29.700 -0.002 0.000 0.746 56 E HN 0.311 nan 8.360 nan 0.000 0.450 57 E N -0.163 120.039 120.200 0.004 0.000 2.212 57 E HA 0.262 4.615 4.350 0.004 0.000 0.270 57 E C -0.652 175.957 176.600 0.015 0.000 0.956 57 E CA -0.551 55.854 56.400 0.008 0.000 0.825 57 E CB 0.932 30.637 29.700 0.008 0.000 1.167 57 E HN -0.123 nan 8.360 nan 0.000 0.400 58 D N 1.590 122.002 120.400 0.021 0.000 2.924 58 D HA -0.054 4.588 4.640 0.004 0.000 0.239 58 D C -0.347 175.977 176.300 0.040 0.000 1.198 58 D CA 0.359 54.381 54.000 0.037 0.000 0.958 58 D CB -0.176 40.649 40.800 0.041 0.000 1.169 58 D HN 0.287 nan 8.370 nan 0.000 0.438 59 R N 1.466 121.984 120.500 0.030 0.000 2.309 59 R HA 0.082 4.425 4.340 0.004 0.000 0.331 59 R C -0.167 176.156 176.300 0.039 0.000 1.116 59 R CA -0.735 55.383 56.100 0.031 0.000 0.970 59 R CB 0.075 30.387 30.300 0.020 0.000 1.024 59 R HN 0.018 nan 8.270 nan 0.000 0.472 60 L N 5.973 127.230 121.223 0.058 0.000 2.534 60 L HA -0.002 4.340 4.340 0.004 0.000 0.271 60 L C 0.345 177.255 176.870 0.067 0.000 1.178 60 L CA 0.816 55.701 54.840 0.076 0.000 0.907 60 L CB 0.695 42.818 42.059 0.106 0.000 1.164 60 L HN 0.764 nan 8.230 nan 0.000 0.482 61 L N 4.590 125.841 121.223 0.046 0.000 2.515 61 L HA 0.511 4.853 4.340 0.004 0.000 0.223 61 L C 0.996 177.857 176.870 -0.015 0.000 1.079 61 L CA 0.323 55.166 54.840 0.006 0.000 0.857 61 L CB -0.205 41.842 42.059 -0.020 0.000 1.050 61 L HN 0.801 nan 8.230 nan 0.000 0.476 62 G N -0.028 108.799 108.800 0.045 0.000 2.349 62 G HA2 0.461 4.423 3.960 0.004 0.000 0.294 62 G HA3 0.461 4.423 3.960 0.004 0.000 0.294 62 G C -1.988 173.013 174.900 0.167 0.000 1.380 62 G CA -0.325 44.784 45.100 0.015 0.000 0.811 62 G HN -0.048 nan 8.290 nan 0.000 0.519 63 F N -2.037 117.909 119.950 -0.006 0.000 2.773 63 F HA 0.770 5.299 4.527 0.003 0.000 0.314 63 F C -0.538 175.240 175.800 -0.037 0.000 1.160 63 F CA -1.271 56.720 58.000 -0.014 0.000 0.920 63 F CB 0.931 39.934 39.000 0.005 0.000 1.323 63 F HN 1.291 nan 8.300 nan 0.000 0.457 64 C N 1.206 120.614 119.300 0.180 0.000 2.985 64 C HA 0.842 5.304 4.460 0.004 0.000 0.314 64 C C -1.439 173.632 174.990 0.137 0.000 1.215 64 C CA -0.365 58.684 59.018 0.052 0.000 1.414 64 C CB 1.369 29.120 27.740 0.017 0.000 1.842 64 C HN 1.291 nan 8.230 nan 0.000 0.477 65 Q N 2.021 121.850 119.800 0.047 0.000 2.337 65 Q HA 0.821 5.163 4.340 0.004 0.000 0.270 65 Q C -1.888 173.981 176.000 -0.219 0.000 1.043 65 Q CA -0.537 55.221 55.803 -0.076 0.000 0.794 65 Q CB 1.546 30.253 28.738 -0.052 0.000 1.281 65 Q HN 0.810 nan 8.270 nan 0.000 0.446 66 L N 3.326 124.425 121.223 -0.207 0.000 2.362 66 L HA 0.523 4.865 4.340 0.004 0.000 0.271 66 L C -1.380 175.484 176.870 -0.010 0.000 1.002 66 L CA -0.551 54.231 54.840 -0.096 0.000 0.818 66 L CB 1.488 43.597 42.059 0.083 0.000 1.298 66 L HN 0.564 nan 8.230 nan 0.000 0.420 67 Y N 2.474 122.923 120.300 0.250 0.000 2.352 67 Y HA 0.554 5.106 4.550 0.003 0.000 0.339 67 Y C -2.204 173.759 175.900 0.105 0.000 0.992 67 Y CA -3.047 55.148 58.100 0.158 0.000 1.100 67 Y CB 1.101 39.615 38.460 0.090 0.000 1.192 67 Y HN 0.360 nan 8.280 nan 0.000 0.458 68 P HA 0.270 nan 4.420 nan 0.000 0.279 68 P C -0.427 176.612 177.300 -0.435 0.000 1.239 68 P CA -0.002 62.823 63.100 -0.457 0.000 0.789 68 P CB 2.310 33.768 31.700 -0.403 0.000 0.933 69 S N 1.425 116.694 115.700 -0.719 0.000 2.790 69 S HA 0.808 5.280 4.470 0.004 0.000 0.292 69 S C -1.732 172.342 174.600 -0.876 0.000 1.197 69 S CA -0.439 57.442 58.200 -0.532 0.000 0.851 69 S CB 0.555 63.629 63.200 -0.212 0.000 1.217 69 S HN 0.286 nan 8.310 nan 0.000 0.526 70 F N 0.603 120.471 119.950 -0.136 0.000 2.664 70 F HA 0.621 5.150 4.527 0.004 0.000 0.317 70 F C -0.072 175.680 175.800 -0.080 0.000 1.108 70 F CA -0.651 57.280 58.000 -0.116 0.000 0.957 70 F CB 1.981 40.925 39.000 -0.093 0.000 1.365 70 F HN 0.402 nan 8.300 nan 0.000 0.475 71 S N 0.206 116.012 115.700 0.175 0.000 2.622 71 S HA 0.312 4.784 4.470 0.004 0.000 0.283 71 S C 0.427 175.068 174.600 0.068 0.000 1.197 71 S CA -0.424 57.823 58.200 0.077 0.000 1.146 71 S CB 0.771 63.998 63.200 0.044 0.000 1.007 71 S HN 0.617 nan 8.310 nan 0.000 0.478 72 S N 4.298 120.023 115.700 0.042 0.000 2.387 72 S HA -0.130 4.342 4.470 0.004 0.000 0.230 72 S C 1.660 176.263 174.600 0.005 0.000 1.035 72 S CA 1.659 59.863 58.200 0.007 0.000 1.014 72 S CB -0.391 62.806 63.200 -0.004 0.000 0.836 72 S HN 0.712 nan 8.310 nan 0.000 0.466 73 L N 1.241 122.472 121.223 0.013 0.000 2.046 73 L HA -0.022 4.320 4.340 0.004 0.000 0.208 73 L C 2.276 179.157 176.870 0.018 0.000 1.077 73 L CA 1.424 56.274 54.840 0.015 0.000 0.747 73 L CB -0.773 41.299 42.059 0.021 0.000 0.896 73 L HN 0.148 nan 8.230 nan 0.000 0.432 74 S N -1.369 114.347 115.700 0.026 0.000 2.524 74 S HA 0.250 4.722 4.470 0.004 0.000 0.216 74 S C 0.980 175.599 174.600 0.031 0.000 0.987 74 S CA -0.168 58.050 58.200 0.030 0.000 0.909 74 S CB 0.062 63.285 63.200 0.039 0.000 0.781 74 S HN 0.310 nan 8.310 nan 0.000 0.521 75 L N 0.009 121.250 121.223 0.030 0.000 4.040 75 L HA -0.251 4.092 4.340 0.004 0.000 0.410 75 L C -0.170 176.741 176.870 0.067 0.000 1.187 75 L CA 0.768 55.620 54.840 0.019 0.000 0.956 75 L CB -1.558 40.497 42.059 -0.006 0.000 2.022 75 L HN 0.303 nan 8.230 nan 0.000 0.897 76 K N -0.263 120.204 120.400 0.112 0.000 2.350 76 K HA 0.669 4.991 4.320 0.004 0.000 0.241 76 K C 0.074 176.786 176.600 0.187 0.000 0.994 76 K CA -1.211 55.163 56.287 0.144 0.000 0.839 76 K CB 1.807 34.364 32.500 0.095 0.000 1.244 76 K HN -0.094 nan 8.250 nan 0.000 0.443 77 R N 0.590 121.148 120.500 0.096 0.000 2.738 77 R HA 0.212 4.554 4.340 0.004 0.000 0.268 77 R C -1.153 174.975 176.300 -0.287 0.000 1.062 77 R CA 0.144 56.100 56.100 -0.240 0.000 1.158 77 R CB 0.508 30.613 30.300 -0.324 0.000 1.046 77 R HN 0.341 nan 8.270 nan 0.000 0.493 78 V N 3.669 123.258 119.914 -0.543 0.000 2.733 78 V HA 0.384 4.507 4.120 0.004 0.000 0.306 78 V C -1.200 174.582 176.094 -0.522 0.000 1.084 78 V CA -0.704 61.391 62.300 -0.343 0.000 0.905 78 V CB 1.601 33.320 31.823 -0.172 0.000 1.010 78 V HN 0.781 nan 8.190 nan 0.000 0.424 79 W N 4.391 125.687 121.300 -0.006 0.000 2.469 79 W HA 0.744 5.407 4.660 0.004 0.000 0.320 79 W C -0.209 176.347 176.519 0.061 0.000 1.086 79 W CA -0.472 56.886 57.345 0.023 0.000 1.211 79 W CB 1.402 30.896 29.460 0.055 0.000 1.298 79 W HN 0.351 nan 8.180 nan 0.000 0.525 80 I N 5.080 125.832 120.570 0.304 0.000 2.359 80 I HA 0.165 4.337 4.170 0.004 0.000 0.284 80 I C -0.763 175.451 176.117 0.162 0.000 1.018 80 I CA -0.972 60.453 61.300 0.209 0.000 1.173 80 I CB 0.843 38.974 38.000 0.219 0.000 1.326 80 I HN 0.067 nan 8.210 nan 0.000 0.462 81 L N 7.891 129.183 121.223 0.115 0.000 2.297 81 L HA 0.462 4.804 4.340 0.004 0.000 0.277 81 L C 0.005 176.867 176.870 -0.014 0.000 1.040 81 L CA 0.322 55.199 54.840 0.063 0.000 0.867 81 L CB -0.028 42.131 42.059 0.166 0.000 1.244 81 L HN 0.443 nan 8.230 nan 0.000 0.433 82 N N 2.351 121.036 118.700 -0.025 0.000 2.200 82 N HA 0.227 4.969 4.740 0.004 0.000 0.224 82 N C -0.999 174.552 175.510 0.069 0.000 1.179 82 N CA -0.069 52.991 53.050 0.017 0.000 0.877 82 N CB 0.898 39.423 38.487 0.063 0.000 1.072 82 N HN 0.493 nan 8.380 nan 0.000 0.519 83 D N 0.950 121.364 120.400 0.023 0.000 2.575 83 D HA 0.315 4.957 4.640 0.004 0.000 0.250 83 D C -0.977 175.211 176.300 -0.187 0.000 1.279 83 D CA -0.242 53.721 54.000 -0.061 0.000 0.925 83 D CB 1.972 42.780 40.800 0.012 0.000 1.261 83 D HN -0.061 nan 8.370 nan 0.000 0.567 84 I N 2.988 123.397 120.570 -0.269 0.000 2.571 84 I HA 0.527 4.699 4.170 0.004 0.000 0.289 84 I C -2.273 173.648 176.117 -0.326 0.000 1.115 84 I CA -0.718 60.393 61.300 -0.315 0.000 1.045 84 I CB 1.621 39.470 38.000 -0.253 0.000 1.238 84 I HN 0.261 nan 8.210 nan 0.000 0.424 85 Y N 6.090 125.972 120.300 -0.696 0.000 2.480 85 Y HA 0.684 5.235 4.550 0.003 0.000 0.329 85 Y C -1.948 173.691 175.900 -0.436 0.000 1.127 85 Y CA -0.803 56.962 58.100 -0.558 0.000 1.037 85 Y CB 1.664 39.688 38.460 -0.726 0.000 1.320 85 Y HN 0.318 nan 8.280 nan 0.000 0.446 86 V N 5.708 125.045 119.914 -0.961 0.000 2.448 86 V HA 0.774 4.896 4.120 0.004 0.000 0.295 86 V C 0.184 175.728 176.094 -0.916 0.000 1.025 86 V CA -0.570 61.304 62.300 -0.709 0.000 0.859 86 V CB 1.315 32.886 31.823 -0.420 0.000 0.988 86 V HN 1.029 nan 8.190 nan 0.000 0.431 87 A N 3.066 125.579 122.820 -0.513 0.000 2.555 87 A HA 0.099 4.421 4.320 0.004 0.000 0.233 87 A C 1.331 178.752 177.584 -0.271 0.000 1.060 87 A CA 0.352 52.216 52.037 -0.288 0.000 0.759 87 A CB 0.016 18.979 19.000 -0.061 0.000 0.995 87 A HN 1.007 nan 8.150 nan 0.000 0.506 88 E N 0.516 120.612 120.200 -0.174 0.000 2.085 88 E HA -0.234 4.118 4.350 0.004 0.000 0.194 88 E C 1.357 177.900 176.600 -0.095 0.000 0.994 88 E CA 1.882 58.202 56.400 -0.134 0.000 0.801 88 E CB -0.013 29.657 29.700 -0.049 0.000 0.743 88 E HN 0.815 nan 8.360 nan 0.000 0.453 89 E N -0.367 119.796 120.200 -0.061 0.000 2.267 89 E HA -0.152 4.200 4.350 0.004 0.000 0.197 89 E C 1.066 177.632 176.600 -0.058 0.000 0.998 89 E CA 1.124 57.497 56.400 -0.043 0.000 0.830 89 E CB 0.005 29.691 29.700 -0.022 0.000 0.751 89 E HN 0.278 nan 8.360 nan 0.000 0.491 90 A N 0.144 122.911 122.820 -0.088 0.000 2.503 90 A HA 0.132 4.454 4.320 0.004 0.000 0.263 90 A C 0.576 178.091 177.584 -0.115 0.000 1.258 90 A CA -0.394 51.589 52.037 -0.090 0.000 0.936 90 A CB 0.234 19.180 19.000 -0.091 0.000 1.070 90 A HN -0.052 nan 8.150 nan 0.000 0.522 91 R N 0.478 120.899 120.500 -0.133 0.000 4.160 91 R HA 0.160 4.502 4.340 0.004 0.000 0.216 91 R C 0.285 176.529 176.300 -0.094 0.000 2.009 91 R CA 0.145 56.159 56.100 -0.143 0.000 1.664 91 R CB -0.148 30.057 30.300 -0.158 0.000 1.216 91 R HN 0.271 nan 8.270 nan 0.000 0.648 92 R N -0.521 119.933 120.500 -0.076 0.000 2.725 92 R HA 0.094 4.436 4.340 0.004 0.000 0.207 92 R C 0.670 176.943 176.300 -0.045 0.000 0.924 92 R CA 0.355 56.423 56.100 -0.053 0.000 1.098 92 R CB 0.298 30.574 30.300 -0.040 0.000 1.602 92 R HN 0.198 nan 8.270 nan 0.000 0.615 93 Q N 0.395 120.170 119.800 -0.043 0.000 2.816 93 Q HA 0.313 4.655 4.340 0.004 0.000 0.220 93 Q C 0.227 176.209 176.000 -0.030 0.000 1.143 93 Q CA 0.457 56.246 55.803 -0.023 0.000 0.714 93 Q CB 0.296 29.028 28.738 -0.010 0.000 4.503 93 Q HN 0.008 nan 8.270 nan 0.000 0.403 94 L N 0.417 121.642 121.223 0.002 0.000 2.783 94 L HA 0.254 4.596 4.340 0.004 0.000 0.265 94 L C 0.112 176.996 176.870 0.024 0.000 1.398 94 L CA -0.251 54.570 54.840 -0.031 0.000 0.802 94 L CB 0.857 42.866 42.059 -0.084 0.000 1.126 94 L HN 0.305 nan 8.230 nan 0.000 0.529 95 V N 0.058 119.965 119.914 -0.011 0.000 2.453 95 V HA -0.196 3.926 4.120 0.004 0.000 0.247 95 V C 2.566 178.626 176.094 -0.056 0.000 1.048 95 V CA 2.044 64.338 62.300 -0.010 0.000 1.049 95 V CB -0.261 31.520 31.823 -0.070 0.000 0.672 95 V HN 0.697 nan 8.190 nan 0.000 0.457 96 A N 0.851 123.601 122.820 -0.118 0.000 1.858 96 A HA -0.281 4.041 4.320 0.004 0.000 0.216 96 A C 1.920 179.421 177.584 -0.137 0.000 1.190 96 A CA 2.318 54.260 52.037 -0.157 0.000 0.617 96 A CB -0.871 18.015 19.000 -0.191 0.000 0.827 96 A HN 0.567 nan 8.150 nan 0.000 0.443 97 D N -0.970 119.340 120.400 -0.150 0.000 2.116 97 D HA -0.185 4.457 4.640 0.004 0.000 0.193 97 D C 1.849 178.042 176.300 -0.178 0.000 0.998 97 D CA 1.649 55.539 54.000 -0.182 0.000 0.836 97 D CB -0.369 40.280 40.800 -0.252 0.000 0.951 97 D HN 0.548 nan 8.370 nan 0.000 0.449 98 H N -0.189 118.841 119.070 -0.067 0.000 2.387 98 H HA 0.005 4.563 4.556 0.004 0.000 0.299 98 H C 2.315 177.603 175.328 -0.067 0.000 1.090 98 H CA 0.694 56.708 56.048 -0.058 0.000 1.332 98 H CB -0.263 29.464 29.762 -0.057 0.000 1.386 98 H HN 0.202 nan 8.280 nan 0.000 0.516 99 L N 0.047 121.278 121.223 0.014 0.000 2.027 99 L HA -0.160 4.182 4.340 0.004 0.000 0.206 99 L C 2.576 179.416 176.870 -0.050 0.000 1.074 99 L CA 0.744 55.549 54.840 -0.058 0.000 0.745 99 L CB -0.355 41.661 42.059 -0.072 0.000 0.898 99 L HN 0.141 nan 8.230 nan 0.000 0.433 100 L N -0.844 120.356 121.223 -0.039 0.000 2.027 100 L HA -0.232 4.110 4.340 0.004 0.000 0.206 100 L C 2.650 179.530 176.870 0.017 0.000 1.074 100 L CA 1.061 55.905 54.840 0.008 0.000 0.745 100 L CB -0.573 41.487 42.059 0.002 0.000 0.898 100 L HN 0.274 nan 8.230 nan 0.000 0.433 101 Q N -0.204 119.589 119.800 -0.011 0.000 2.014 101 Q HA -0.313 4.030 4.340 0.004 0.000 0.207 101 Q C 2.339 178.316 176.000 -0.038 0.000 0.993 101 Q CA 2.023 57.812 55.803 -0.025 0.000 0.850 101 Q CB -0.518 28.201 28.738 -0.032 0.000 0.916 101 Q HN 0.447 nan 8.270 nan 0.000 0.417 102 H N -0.420 118.558 119.070 -0.153 0.000 2.357 102 H HA -0.159 4.399 4.556 0.004 0.000 0.296 102 H C 1.628 176.750 175.328 -0.343 0.000 1.108 102 H CA 2.086 57.975 56.048 -0.264 0.000 1.273 102 H CB -0.268 29.277 29.762 -0.362 0.000 1.367 102 H HN 0.427 nan 8.280 nan 0.000 0.498 103 A N 0.932 123.702 122.820 -0.084 0.000 1.898 103 A HA -0.142 4.181 4.320 0.004 0.000 0.216 103 A C 2.560 180.090 177.584 -0.091 0.000 1.181 103 A CA 1.607 53.597 52.037 -0.078 0.000 0.620 103 A CB -0.498 18.525 19.000 0.038 0.000 0.819 103 A HN 0.464 nan 8.150 nan 0.000 0.442 104 K N -0.441 119.931 120.400 -0.046 0.000 2.032 104 K HA -0.149 4.174 4.320 0.004 0.000 0.209 104 K C 1.007 177.546 176.600 -0.101 0.000 1.048 104 K CA 1.049 57.303 56.287 -0.054 0.000 0.927 104 K CB -0.162 32.307 32.500 -0.051 0.000 0.712 104 K HN 0.473 nan 8.250 nan 0.000 0.441 108 R N 0.971 121.446 120.500 -0.041 0.000 2.088 108 R HA -0.117 4.226 4.340 0.004 0.000 0.232 108 R C 1.866 178.049 176.300 -0.194 0.000 1.136 108 R CA 1.892 57.945 56.100 -0.079 0.000 0.926 108 R CB -0.491 29.756 30.300 -0.087 0.000 0.837 108 R HN 0.697 nan 8.270 nan 0.000 0.429 109 E N -0.010 120.079 120.200 -0.184 0.000 2.147 109 E HA -0.219 4.133 4.350 0.004 0.000 0.199 109 E C 1.801 178.253 176.600 -0.245 0.000 1.005 109 E CA 1.907 58.171 56.400 -0.227 0.000 0.810 109 E CB -0.226 29.395 29.700 -0.132 0.000 0.736 109 E HN 0.529 nan 8.360 nan 0.000 0.460 110 T N -2.418 112.099 114.554 -0.062 0.000 3.148 110 T HA -0.053 4.299 4.350 0.004 0.000 0.253 110 T C 0.172 174.970 174.700 0.164 0.000 1.134 110 T CA 0.013 62.179 62.100 0.109 0.000 1.051 110 T CB -0.022 69.050 68.868 0.339 0.000 0.959 110 T HN 0.176 nan 8.240 nan 0.000 0.525 111 H N 0.373 119.523 119.070 0.133 0.000 2.756 111 H HA -0.108 4.450 4.556 0.004 0.000 0.315 111 H C 0.538 175.934 175.328 0.114 0.000 1.210 111 H CA 0.459 56.569 56.048 0.104 0.000 1.150 111 H CB -2.014 27.796 29.762 0.080 0.000 1.463 111 H HN 0.823 nan 8.280 nan 0.000 0.427 112 A N 0.234 123.185 122.820 0.218 0.000 2.340 112 A HA 0.427 4.749 4.320 0.004 0.000 0.268 112 A C 1.567 179.229 177.584 0.130 0.000 1.100 112 A CA 0.043 52.185 52.037 0.175 0.000 0.803 112 A CB 0.762 19.950 19.000 0.314 0.000 1.043 112 A HN 0.135 nan 8.150 nan 0.000 0.488 113 V N 2.086 122.049 119.914 0.083 0.000 2.358 113 V HA -0.036 4.086 4.120 0.004 0.000 0.246 113 V C 1.250 177.382 176.094 0.063 0.000 1.047 113 V CA 2.311 64.653 62.300 0.069 0.000 1.035 113 V CB -1.280 30.572 31.823 0.048 0.000 0.658 113 V HN 1.064 nan 8.190 nan 0.000 0.452 117 V N 1.005 120.843 119.914 -0.128 0.000 2.733 117 V HA 0.469 4.591 4.120 0.004 0.000 0.306 117 V C -0.623 175.308 176.094 -0.271 0.000 1.084 117 V CA -0.675 61.395 62.300 -0.383 0.000 0.905 117 V CB 2.405 33.603 31.823 -1.042 0.000 1.010 117 V HN 0.746 nan 8.190 nan 0.000 0.424 118 S N 2.445 118.024 115.700 -0.202 0.000 2.669 118 S HA 0.647 5.119 4.470 0.004 0.000 0.315 118 S C -0.310 174.215 174.600 -0.124 0.000 1.106 118 S CA -0.351 57.780 58.200 -0.116 0.000 1.107 118 S CB 1.541 64.721 63.200 -0.032 0.000 0.990 118 S HN 0.842 nan 8.310 nan 0.000 0.471 119 T N 1.569 116.047 114.554 -0.128 0.000 2.916 119 T HA 0.520 4.872 4.350 0.004 0.000 0.292 119 T C -0.145 174.553 174.700 -0.004 0.000 1.055 119 T CA -0.448 61.613 62.100 -0.064 0.000 1.009 119 T CB 1.551 70.385 68.868 -0.055 0.000 1.118 119 T HN 0.418 nan 8.240 nan 0.000 0.497 120 S N 1.321 117.041 115.700 0.033 0.000 2.537 120 S HA 0.095 4.568 4.470 0.004 0.000 0.286 120 S C 1.748 176.399 174.600 0.085 0.000 1.299 120 S CA -0.056 58.185 58.200 0.068 0.000 1.067 120 S CB 0.187 63.469 63.200 0.138 0.000 0.864 120 S HN 0.662 nan 8.310 nan 0.000 0.494 121 V N 1.927 121.874 119.914 0.054 0.000 2.488 121 V HA 0.052 4.174 4.120 0.004 0.000 0.246 121 V C 1.096 177.223 176.094 0.055 0.000 1.046 121 V CA 1.380 63.708 62.300 0.048 0.000 1.053 121 V CB -0.572 31.267 31.823 0.026 0.000 0.679 121 V HN 0.767 nan 8.190 nan 0.000 0.458 122 D N 1.726 122.158 120.400 0.054 0.000 2.504 122 D HA 0.128 4.771 4.640 0.004 0.000 0.243 122 D C 0.179 176.512 176.300 0.055 0.000 1.203 122 D CA 0.405 54.428 54.000 0.039 0.000 0.847 122 D CB -0.458 40.352 40.800 0.016 0.000 0.973 122 D HN 0.518 nan 8.370 nan 0.000 0.490 123 N N 1.049 119.812 118.700 0.104 0.000 2.785 123 N HA -0.027 4.715 4.740 0.004 0.000 0.224 123 N C 0.788 176.398 175.510 0.168 0.000 1.448 123 N CA -0.108 53.027 53.050 0.143 0.000 0.748 123 N CB 0.988 39.646 38.487 0.284 0.000 1.385 123 N HN -0.114 nan 8.380 nan 0.000 0.538 124 E N 0.169 120.436 120.200 0.111 0.000 2.187 124 E HA -0.132 4.220 4.350 0.004 0.000 0.199 124 E C 1.805 178.480 176.600 0.125 0.000 1.004 124 E CA 0.865 57.328 56.400 0.105 0.000 0.813 124 E CB 0.095 29.837 29.700 0.070 0.000 0.736 124 E HN 0.307 nan 8.360 nan 0.000 0.468 125 V N 2.013 122.011 119.914 0.141 0.000 2.225 125 V HA -0.377 3.746 4.120 0.004 0.000 0.252 125 V C 2.481 178.649 176.094 0.124 0.000 1.055 125 V CA 2.718 65.101 62.300 0.138 0.000 1.032 125 V CB -1.132 30.814 31.823 0.205 0.000 0.655 125 V HN 0.400 nan 8.190 nan 0.000 0.458 126 A N -1.501 121.442 122.820 0.204 0.000 2.019 126 A HA -0.274 4.049 4.320 0.004 0.000 0.219 126 A C 2.113 179.795 177.584 0.163 0.000 1.164 126 A CA 1.992 54.113 52.037 0.139 0.000 0.644 126 A CB -0.502 18.674 19.000 0.293 0.000 0.805 126 A HN 0.730 nan 8.150 nan 0.000 0.449 127 Q N -0.483 119.455 119.800 0.229 0.000 2.020 127 Q HA -0.216 4.126 4.340 0.004 0.000 0.202 127 Q C 2.209 178.314 176.000 0.173 0.000 0.982 127 Q CA 1.845 57.793 55.803 0.241 0.000 0.838 127 Q CB -0.242 28.592 28.738 0.160 0.000 0.899 127 Q HN 0.747 nan 8.270 nan 0.000 0.423 128 K N 0.638 121.099 120.400 0.101 0.000 2.044 128 K HA -0.188 4.134 4.320 0.004 0.000 0.210 128 K C 1.945 178.575 176.600 0.050 0.000 1.049 128 K CA 1.684 58.011 56.287 0.068 0.000 0.927 128 K CB -0.075 32.448 32.500 0.038 0.000 0.713 128 K HN 0.060 nan 8.250 nan 0.000 0.443 129 V N 0.542 120.449 119.914 -0.012 0.000 2.469 129 V HA -0.246 3.876 4.120 0.004 0.000 0.251 129 V C 2.052 178.112 176.094 -0.056 0.000 1.064 129 V CA 1.681 63.925 62.300 -0.093 0.000 1.066 129 V CB -0.800 30.891 31.823 -0.221 0.000 0.667 129 V HN 0.298 nan 8.190 nan 0.000 0.461 130 Y N 0.944 121.274 120.300 0.051 0.000 2.220 130 Y HA -0.065 4.488 4.550 0.004 0.000 0.291 130 Y C 2.591 178.627 175.900 0.228 0.000 1.129 130 Y CA 1.173 59.333 58.100 0.101 0.000 1.161 130 Y CB -0.341 38.071 38.460 -0.079 0.000 0.997 130 Y HN 0.349 nan 8.280 nan 0.000 0.522 131 E N -0.963 119.415 120.200 0.296 0.000 2.347 131 E HA -0.144 4.208 4.350 0.004 0.000 0.196 131 E C 2.246 178.938 176.600 0.153 0.000 1.008 131 E CA 0.892 57.422 56.400 0.216 0.000 0.852 131 E CB -0.170 29.618 29.700 0.147 0.000 0.783 131 E HN 0.274 nan 8.360 nan 0.000 0.505 132 S N 1.894 117.671 115.700 0.127 0.000 2.348 132 S HA -0.140 4.332 4.470 0.004 0.000 0.221 132 S C 2.012 176.649 174.600 0.061 0.000 1.033 132 S CA 1.256 59.493 58.200 0.063 0.000 1.010 132 S CB -0.248 62.962 63.200 0.017 0.000 0.891 132 S HN 0.458 nan 8.310 nan 0.000 0.442 133 I N -2.642 117.993 120.570 0.108 0.000 3.812 133 I HA 0.503 4.675 4.170 0.004 0.000 0.320 133 I C 1.225 177.344 176.117 0.003 0.000 1.276 133 I CA 0.416 61.750 61.300 0.057 0.000 1.164 133 I CB -0.225 37.821 38.000 0.077 0.000 1.009 133 I HN 0.477 nan 8.210 nan 0.000 0.431 134 G N 0.944 109.771 108.800 0.046 0.000 2.192 134 G HA2 -0.206 3.757 3.960 0.004 0.000 0.193 134 G HA3 -0.206 3.757 3.960 0.004 0.000 0.193 134 G C -0.055 174.828 174.900 -0.028 0.000 0.999 134 G CA -0.589 44.498 45.100 -0.022 0.000 0.659 134 G HN 0.309 nan 8.290 nan 0.000 0.503 135 F N 1.850 121.849 119.950 0.082 0.000 2.506 135 F HA 0.681 5.210 4.527 0.004 0.000 0.351 135 F C 1.184 177.018 175.800 0.057 0.000 1.136 135 F CA 0.159 58.201 58.000 0.070 0.000 1.298 135 F CB 0.688 39.735 39.000 0.079 0.000 1.145 135 F HN -0.062 nan 8.300 nan 0.000 0.593 136 R N 1.407 122.046 120.500 0.232 0.000 2.668 136 R HA 0.255 4.597 4.340 0.004 0.000 0.272 136 R C -1.175 175.203 176.300 0.131 0.000 1.019 136 R CA -1.134 55.055 56.100 0.148 0.000 0.894 136 R CB 1.514 31.873 30.300 0.098 0.000 1.228 136 R HN 0.629 nan 8.270 nan 0.000 0.460 137 E N 1.228 121.488 120.200 0.101 0.000 2.316 137 E HA 0.048 4.400 4.350 0.004 0.000 0.275 137 E C -0.502 176.158 176.600 0.099 0.000 1.029 137 E CA -0.056 56.397 56.400 0.089 0.000 0.871 137 E CB 0.893 30.633 29.700 0.066 0.000 1.022 137 E HN 0.219 nan 8.360 nan 0.000 0.418 138 D N 2.238 122.715 120.400 0.129 0.000 2.198 138 D HA 0.027 4.670 4.640 0.004 0.000 0.245 138 D C 0.154 176.535 176.300 0.135 0.000 1.079 138 D CA -0.261 53.837 54.000 0.162 0.000 0.854 138 D CB 1.154 42.126 40.800 0.286 0.000 1.148 138 D HN 0.289 nan 8.370 nan 0.000 0.456 139 Q N 1.999 121.844 119.800 0.074 0.000 2.392 139 Q HA 0.022 4.364 4.340 0.004 0.000 0.203 139 Q C 0.675 176.658 176.000 -0.027 0.000 0.917 139 Q CA 0.353 56.175 55.803 0.031 0.000 0.939 139 Q CB 0.548 29.294 28.738 0.013 0.000 1.063 139 Q HN 0.564 nan 8.270 nan 0.000 0.516 140 E N -0.259 119.885 120.200 -0.095 0.000 2.502 140 E HA 0.074 4.426 4.350 0.004 0.000 0.194 140 E C -0.439 175.793 176.600 -0.613 0.000 1.062 140 E CA 0.239 56.427 56.400 -0.354 0.000 0.867 140 E CB 0.179 29.593 29.700 -0.477 0.000 0.888 140 E HN 0.145 nan 8.360 nan 0.000 0.510 141 F N 0.508 120.482 119.950 0.040 0.000 2.529 141 F HA 0.323 4.852 4.527 0.004 0.000 0.320 141 F C 0.348 176.180 175.800 0.052 0.000 1.118 141 F CA -1.101 56.931 58.000 0.053 0.000 0.915 141 F CB 1.715 40.748 39.000 0.055 0.000 1.161 141 F HN -0.395 nan 8.300 nan 0.000 0.445 142 K N 3.184 123.740 120.400 0.260 0.000 2.263 142 K HA 0.406 4.728 4.320 0.004 0.000 0.272 142 K C -0.963 175.753 176.600 0.193 0.000 1.033 142 K CA -0.399 55.978 56.287 0.151 0.000 0.884 142 K CB 0.466 33.040 32.500 0.124 0.000 1.107 142 K HN 0.758 nan 8.250 nan 0.000 0.460 143 N N 3.440 122.184 118.700 0.073 0.000 2.444 143 N HA 0.163 4.905 4.740 0.004 0.000 0.271 143 N C -1.304 174.211 175.510 0.008 0.000 1.069 143 N CA -0.434 52.675 53.050 0.098 0.000 0.965 143 N CB 0.616 39.136 38.487 0.055 0.000 1.092 143 N HN 0.381 nan 8.380 nan 0.000 0.476 144 Y N 0.412 120.733 120.300 0.035 0.000 2.602 144 Y HA 0.553 5.105 4.550 0.004 0.000 0.330 144 Y C 0.611 176.522 175.900 0.019 0.000 1.114 144 Y CA -0.591 57.525 58.100 0.026 0.000 1.182 144 Y CB 2.195 40.670 38.460 0.027 0.000 1.305 144 Y HN 0.274 nan 8.280 nan 0.000 0.502 145 T N 2.050 116.722 114.554 0.196 0.000 2.982 145 T HA 0.478 4.831 4.350 0.004 0.000 0.321 145 T C -1.904 172.854 174.700 0.098 0.000 1.229 145 T CA -0.627 61.539 62.100 0.110 0.000 1.044 145 T CB 0.797 69.702 68.868 0.061 0.000 1.184 145 T HN 0.536 nan 8.240 nan 0.000 0.477 146 L N 5.259 126.523 121.223 0.068 0.000 2.401 146 L HA 0.482 4.824 4.340 0.004 0.000 0.263 146 L C -2.272 174.619 176.870 0.035 0.000 1.004 146 L CA -1.888 52.983 54.840 0.052 0.000 0.881 146 L CB 1.552 43.637 42.059 0.043 0.000 1.219 146 L HN 0.475 nan 8.230 nan 0.000 0.441 147 P HA 0.100 nan 4.420 nan 0.000 0.265 147 P C 0.182 177.492 177.300 0.017 0.000 1.193 147 P CA -0.190 62.922 63.100 0.021 0.000 0.765 147 P CB 0.965 32.676 31.700 0.018 0.000 0.823 148 I N -0.596 119.982 120.570 0.013 0.000 3.873 148 I HA 0.089 4.262 4.170 0.004 0.000 0.284 148 I C 0.775 176.896 176.117 0.007 0.000 1.186 148 I CA 0.800 62.106 61.300 0.010 0.000 1.362 148 I CB -0.331 37.675 38.000 0.009 0.000 1.432 148 I HN 0.235 nan 8.210 nan 0.000 0.454 149 S N 0.068 115.771 115.700 0.005 0.000 2.810 149 S HA 0.435 4.907 4.470 0.004 0.000 0.315 149 S C -0.892 173.708 174.600 0.001 0.000 1.138 149 S CA -0.662 57.538 58.200 0.001 0.000 0.889 149 S CB 1.917 65.117 63.200 -0.001 0.000 1.236 149 S HN 0.026 nan 8.310 nan 0.000 0.548 150 D N 1.288 121.686 120.400 -0.003 0.000 2.360 150 D HA 0.267 4.910 4.640 0.004 0.000 0.242 150 D C 0.810 177.108 176.300 -0.003 0.000 1.184 150 D CA -0.065 53.934 54.000 -0.002 0.000 0.930 150 D CB 0.520 41.318 40.800 -0.002 0.000 1.161 150 D HN 0.583 nan 8.370 nan 0.000 0.447 151 E N -0.258 119.943 120.200 0.002 0.000 2.290 151 E HA 0.002 4.355 4.350 0.004 0.000 0.199 151 E C 1.675 178.285 176.600 0.017 0.000 0.912 151 E CA -0.137 56.264 56.400 0.001 0.000 0.924 151 E CB 0.225 29.924 29.700 -0.002 0.000 0.901 151 E HN 0.169 nan 8.360 nan 0.000 0.487 152 L N 1.290 122.530 121.223 0.028 0.000 2.056 152 L HA -0.024 4.318 4.340 0.004 0.000 0.207 152 L C 0.723 177.672 176.870 0.132 0.000 1.078 152 L CA 1.381 56.259 54.840 0.064 0.000 0.749 152 L CB 0.063 42.148 42.059 0.043 0.000 0.901 152 L HN 0.086 nan 8.230 nan 0.000 0.433 153 S N 0.000 115.736 115.700 0.059 0.000 2.498 153 S HA 0.000 4.472 4.470 0.004 0.000 0.327 153 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 153 S CB 0.000 63.232 63.200 0.053 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517