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 2thf_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKF GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.324 61.300 0.039 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 5.812 125.755 119.914 0.048 0.000 2.427 17 V HA 0.444 4.564 4.120 0.000 0.000 0.286 17 V C 0.794 176.914 176.094 0.043 0.000 1.034 17 V CA -0.286 62.040 62.300 0.042 0.000 0.893 17 V CB 1.336 33.187 31.823 0.047 0.000 0.982 17 V HN 0.849 nan 8.190 nan 0.000 0.452 18 E N 1.728 121.945 120.200 0.028 0.000 2.513 18 E HA -0.175 4.175 4.350 0.000 0.000 0.257 18 E C 0.494 177.108 176.600 0.024 0.000 1.098 18 E CA 1.031 57.445 56.400 0.023 0.000 0.752 18 E CB -1.103 28.614 29.700 0.029 0.000 1.324 18 E HN 1.002 nan 8.360 nan 0.000 0.403 19 G N -0.495 108.312 108.800 0.012 0.000 2.642 19 G HA2 0.689 4.649 3.960 0.000 0.000 0.291 19 G HA3 0.689 4.649 3.960 0.000 0.000 0.291 19 G C -0.099 174.789 174.900 -0.020 0.000 1.345 19 G CA 0.269 45.369 45.100 0.000 0.000 1.043 19 G HN 0.179 nan 8.290 nan 0.000 0.528 20 S N -1.008 114.670 115.700 -0.038 0.000 2.671 20 S HA 0.529 4.999 4.470 0.000 0.000 0.299 20 S C -1.493 173.059 174.600 -0.079 0.000 1.116 20 S CA -0.908 57.263 58.200 -0.047 0.000 0.912 20 S CB 2.033 65.210 63.200 -0.038 0.000 1.130 20 S HN 0.417 nan 8.310 nan 0.000 0.501 21 D N 1.658 122.012 120.400 -0.077 0.000 2.390 21 D HA 0.477 5.118 4.640 0.000 0.000 0.249 21 D C 0.222 176.453 176.300 -0.115 0.000 1.144 21 D CA 0.203 54.141 54.000 -0.103 0.000 0.880 21 D CB 1.085 41.841 40.800 -0.074 0.000 1.182 21 D HN 0.763 nan 8.370 nan 0.000 0.451 22 A N 3.322 126.047 122.820 -0.158 0.000 2.462 22 A HA 0.131 4.451 4.320 0.000 0.000 0.243 22 A C 0.471 177.970 177.584 -0.141 0.000 1.076 22 A CA -0.238 51.702 52.037 -0.161 0.000 0.773 22 A CB 0.226 19.103 19.000 -0.205 0.000 1.010 22 A HN 0.515 nan 8.150 nan 0.000 0.493 23 E N 1.211 121.331 120.200 -0.133 0.000 2.366 23 E HA 0.298 4.648 4.350 0.000 0.000 0.266 23 E C -0.502 176.001 176.600 -0.162 0.000 1.051 23 E CA -0.282 56.044 56.400 -0.123 0.000 0.884 23 E CB 0.758 30.399 29.700 -0.099 0.000 1.006 23 E HN 0.583 nan 8.360 nan 0.000 0.417 24 I N 1.938 122.398 120.570 -0.183 0.000 2.752 24 I HA -0.081 4.090 4.170 0.000 0.000 0.289 24 I C 1.514 177.531 176.117 -0.166 0.000 1.197 24 I CA 1.119 62.251 61.300 -0.281 0.000 1.432 24 I CB -0.089 37.747 38.000 -0.273 0.000 1.359 24 I HN 0.909 nan 8.210 nan 0.000 0.571 25 G N 4.865 113.592 108.800 -0.121 0.000 2.184 25 G HA2 -0.368 3.592 3.960 0.000 0.000 0.264 25 G HA3 -0.368 3.592 3.960 0.000 0.000 0.264 25 G C 0.885 175.631 174.900 -0.256 0.000 0.975 25 G CA 0.617 45.654 45.100 -0.106 0.000 0.642 25 G HN 0.729 nan 8.290 nan 0.000 0.536 26 M N 0.128 119.568 119.600 -0.267 0.000 2.319 26 M HA 0.275 4.755 4.480 0.000 0.000 0.265 26 M C 1.396 177.358 176.300 -0.564 0.000 1.068 26 M CA 2.081 57.178 55.300 -0.339 0.000 1.118 26 M CB 0.267 32.718 32.600 -0.249 0.000 1.395 26 M HN 0.350 nan 8.290 nan 0.000 0.435 27 S N 0.609 115.950 115.700 -0.598 0.000 2.300 27 S HA 0.342 4.812 4.470 0.000 0.000 0.172 27 S C -1.967 172.067 174.600 -0.943 0.000 1.484 27 S CA -1.307 56.347 58.200 -0.910 0.000 1.265 27 S CB 0.487 63.427 63.200 -0.434 0.000 1.313 27 S HN 0.257 nan 8.310 nan 0.000 0.387 28 P HA -0.026 nan 4.420 nan 0.000 0.228 28 P C 0.615 177.733 177.300 -0.303 0.000 1.151 28 P CA 0.680 63.467 63.100 -0.522 0.000 0.770 28 P CB -0.324 31.135 31.700 -0.401 0.000 0.786 29 W N -1.005 120.299 121.300 0.007 0.000 3.290 29 W HA 0.436 5.096 4.660 0.001 0.000 0.287 29 W C 0.613 177.168 176.519 0.060 0.000 1.288 29 W CA -0.736 56.621 57.345 0.021 0.000 1.725 29 W CB -1.403 28.058 29.460 0.002 0.000 1.103 29 W HN -0.143 nan 8.180 nan 0.000 0.670 30 Q N 1.939 121.791 119.800 0.087 0.000 2.311 30 Q HA 0.339 4.679 4.340 0.000 0.000 0.272 30 Q C -0.684 175.430 176.000 0.191 0.000 1.012 30 Q CA 0.225 56.128 55.803 0.167 0.000 0.891 30 Q CB 0.981 29.785 28.738 0.109 0.000 1.201 30 Q HN 0.104 nan 8.270 nan 0.000 0.391 31 V N 4.991 125.032 119.914 0.211 0.000 2.876 31 V HA 0.501 4.621 4.120 0.000 0.000 0.312 31 V C -0.514 175.682 176.094 0.170 0.000 1.085 31 V CA -0.810 61.600 62.300 0.184 0.000 0.945 31 V CB 2.138 34.064 31.823 0.171 0.000 1.017 31 V HN 0.839 nan 8.190 nan 0.000 0.428 32 M N 4.532 124.214 119.600 0.136 0.000 2.181 32 M HA 0.496 4.976 4.480 0.000 0.000 0.323 32 M C -1.135 175.173 176.300 0.013 0.000 1.004 32 M CA -0.628 54.689 55.300 0.028 0.000 0.941 32 M CB 1.768 34.359 32.600 -0.016 0.000 1.579 32 M HN 0.483 nan 8.290 nan 0.000 0.427 33 L N 4.560 125.730 121.223 -0.088 0.000 2.261 33 L HA 0.571 4.911 4.340 0.000 0.000 0.289 33 L C -1.654 175.114 176.870 -0.171 0.000 1.059 33 L CA 0.372 55.187 54.840 -0.040 0.000 0.816 33 L CB 0.044 42.089 42.059 -0.024 0.000 1.191 33 L HN 0.445 nan 8.230 nan 0.000 0.431 34 F N 4.166 124.109 119.950 -0.012 0.000 2.507 34 F HA 0.600 5.127 4.527 -0.000 0.000 0.327 34 F C 0.689 176.478 175.800 -0.018 0.000 1.068 34 F CA -0.478 57.507 58.000 -0.024 0.000 0.965 34 F CB 1.376 40.352 39.000 -0.040 0.000 1.192 34 F HN 0.523 nan 8.300 nan 0.000 0.476 35 R N 0.109 120.733 120.500 0.206 0.000 2.527 35 R HA 0.394 4.734 4.340 0.000 0.000 0.236 35 R C -0.350 176.015 176.300 0.109 0.000 1.257 35 R CA -0.543 55.624 56.100 0.110 0.000 1.088 35 R CB 0.380 30.724 30.300 0.074 0.000 1.396 35 R HN 0.613 nan 8.270 nan 0.000 0.571 36 S N 2.362 118.065 115.700 0.005 0.000 2.714 36 S HA 0.058 4.529 4.470 0.000 0.000 0.318 36 S C -1.772 172.831 174.600 0.006 0.000 1.219 36 S CA -0.815 57.384 58.200 -0.002 0.000 1.175 36 S CB -0.068 63.127 63.200 -0.009 0.000 0.961 36 S HN 0.432 nan 8.310 nan 0.000 0.518 37 P HA 0.260 nan 4.420 nan 0.000 0.284 37 P C -0.835 176.477 177.300 0.021 0.000 1.292 37 P CA -0.916 62.186 63.100 0.004 0.000 0.800 37 P CB 0.505 32.206 31.700 0.003 0.000 1.188 38 Q N 0.497 120.302 119.800 0.007 0.000 2.289 38 Q HA 0.188 4.528 4.340 0.000 0.000 0.273 38 Q C -0.033 176.035 176.000 0.114 0.000 1.029 38 Q CA 0.668 56.490 55.803 0.032 0.000 0.896 38 Q CB 0.768 29.469 28.738 -0.061 0.000 1.182 38 Q HN 0.493 nan 8.270 nan 0.000 0.385 39 E N 2.557 122.906 120.200 0.248 0.000 2.397 39 E HA 0.144 4.495 4.350 0.000 0.000 0.293 39 E C -1.795 174.913 176.600 0.179 0.000 0.930 39 E CA -0.700 55.820 56.400 0.201 0.000 0.793 39 E CB 1.508 31.260 29.700 0.086 0.000 1.259 39 E HN 0.450 nan 8.360 nan 0.000 0.406 40 L N 5.380 126.567 121.223 -0.059 0.000 2.418 40 L HA 0.124 4.464 4.340 0.000 0.000 0.274 40 L C -0.212 176.484 176.870 -0.290 0.000 1.135 40 L CA 0.264 54.721 54.840 -0.637 0.000 0.870 40 L CB 0.619 42.307 42.059 -0.619 0.000 1.154 40 L HN 0.737 nan 8.230 nan 0.000 0.462 41 L N 4.636 125.691 121.223 -0.280 0.000 2.286 41 L HA 0.295 4.636 4.340 0.000 0.000 0.203 41 L C 0.443 177.257 176.870 -0.093 0.000 1.068 41 L CA 0.749 55.515 54.840 -0.124 0.000 0.811 41 L CB -0.096 41.917 42.059 -0.077 0.000 0.989 41 L HN 0.727 nan 8.230 nan 0.000 0.467 42 c N -3.020 115.508 118.600 -0.119 0.000 3.272 42 c HA 0.693 5.264 4.570 0.000 0.000 0.363 42 c C 0.429 174.503 174.090 -0.026 0.000 1.514 42 c CA -0.830 55.467 56.329 -0.053 0.000 1.185 42 c CB 0.977 43.451 42.510 -0.060 0.000 1.716 42 c HN 0.416 nan 8.230 nan 0.000 0.440 43 G N -0.146 108.679 108.800 0.040 0.000 2.552 43 G HA2 0.898 4.858 3.960 0.000 0.000 0.318 43 G HA3 0.898 4.858 3.960 0.000 0.000 0.318 43 G C -0.754 174.204 174.900 0.096 0.000 1.240 43 G CA 0.383 45.544 45.100 0.102 0.000 1.002 43 G HN 1.677 nan 8.290 nan 0.000 0.493 44 A N -1.025 121.878 122.820 0.139 0.000 2.483 44 A HA 0.840 5.160 4.320 0.000 0.000 0.294 44 A C -0.493 177.206 177.584 0.192 0.000 1.077 44 A CA 0.168 52.294 52.037 0.149 0.000 0.633 44 A CB 0.937 20.016 19.000 0.132 0.000 1.318 44 A HN 2.136 nan 8.150 nan 0.000 0.455 45 S N -0.755 115.067 115.700 0.203 0.000 2.564 45 S HA 0.685 5.155 4.470 0.000 0.000 0.274 45 S C -1.337 173.402 174.600 0.232 0.000 1.124 45 S CA -0.588 57.756 58.200 0.240 0.000 0.869 45 S CB 1.425 64.763 63.200 0.230 0.000 1.105 45 S HN 1.798 nan 8.310 nan 0.000 0.472 46 L N 2.860 124.240 121.223 0.262 0.000 2.278 46 L HA 0.553 4.893 4.340 0.000 0.000 0.287 46 L C 0.514 177.509 176.870 0.209 0.000 1.072 46 L CA -0.363 54.621 54.840 0.239 0.000 0.819 46 L CB 0.442 42.640 42.059 0.232 0.000 1.176 46 L HN 0.860 nan 8.230 nan 0.000 0.435 47 I N 1.128 121.824 120.570 0.211 0.000 4.139 47 I HA 0.419 4.589 4.170 0.000 0.000 0.335 47 I C 0.371 176.608 176.117 0.201 0.000 1.327 47 I CA 0.230 61.628 61.300 0.164 0.000 1.112 47 I CB 0.148 38.232 38.000 0.140 0.000 1.058 47 I HN 0.592 nan 8.210 nan 0.000 0.396 48 S N 0.524 116.397 115.700 0.288 0.000 2.655 48 S HA 0.181 4.651 4.470 0.000 0.000 0.266 48 S C -0.191 174.649 174.600 0.399 0.000 1.149 48 S CA -0.009 58.405 58.200 0.357 0.000 0.818 48 S CB 0.869 64.293 63.200 0.374 0.000 1.130 48 S HN 0.249 nan 8.310 nan 0.000 0.476 49 D N 0.379 120.996 120.400 0.361 0.000 2.310 49 D HA -0.008 4.633 4.640 0.000 0.000 0.212 49 D C 1.282 177.632 176.300 0.084 0.000 0.965 49 D CA 0.797 54.918 54.000 0.202 0.000 0.879 49 D CB -0.243 40.488 40.800 -0.115 0.000 0.921 49 D HN 0.568 nan 8.370 nan 0.000 0.510 50 R N -1.947 118.578 120.500 0.041 0.000 2.487 50 R HA 0.214 4.554 4.340 0.000 0.000 0.272 50 R C -0.383 175.744 176.300 -0.289 0.000 0.928 50 R CA -0.333 55.658 56.100 -0.181 0.000 1.077 50 R CB 0.574 30.656 30.300 -0.363 0.000 1.265 50 R HN 0.073 nan 8.270 nan 0.000 0.537 51 W N 0.648 121.997 121.300 0.082 0.000 2.529 51 W HA 0.503 5.163 4.660 0.000 0.000 0.321 51 W C -0.593 175.988 176.519 0.103 0.000 1.047 51 W CA -0.718 56.674 57.345 0.078 0.000 1.216 51 W CB 1.711 31.196 29.460 0.041 0.000 1.357 51 W HN -0.355 nan 8.180 nan 0.000 0.489 52 V N 4.857 124.998 119.914 0.378 0.000 2.540 52 V HA 0.416 4.536 4.120 0.000 0.000 0.302 52 V C -0.806 175.460 176.094 0.287 0.000 1.035 52 V CA -1.028 61.438 62.300 0.276 0.000 0.873 52 V CB 1.574 33.519 31.823 0.203 0.000 0.992 52 V HN 0.364 nan 8.190 nan 0.000 0.428 53 L N 4.447 125.815 121.223 0.241 0.000 2.334 53 L HA 0.914 5.254 4.340 0.000 0.000 0.275 53 L C 0.004 176.990 176.870 0.193 0.000 1.036 53 L CA 0.932 55.909 54.840 0.227 0.000 0.807 53 L CB 2.003 44.185 42.059 0.205 0.000 1.231 53 L HN 0.846 nan 8.230 nan 0.000 0.438 54 T N 2.328 116.989 114.554 0.178 0.000 2.648 54 T HA 0.757 5.107 4.350 0.000 0.000 0.304 54 T C -1.551 173.194 174.700 0.076 0.000 1.312 54 T CA -0.054 62.116 62.100 0.116 0.000 1.023 54 T CB 0.984 69.900 68.868 0.081 0.000 1.612 54 T HN 0.878 nan 8.240 nan 0.000 0.487 55 A N 0.798 123.611 122.820 -0.011 0.000 2.328 55 A HA 0.716 5.036 4.320 0.000 0.000 0.284 55 A C 1.518 178.993 177.584 -0.182 0.000 1.160 55 A CA 0.330 52.318 52.037 -0.082 0.000 0.818 55 A CB 0.244 19.137 19.000 -0.178 0.000 1.087 55 A HN 1.220 nan 8.150 nan 0.000 0.504 56 A N 1.798 124.468 122.820 -0.251 0.000 1.892 56 A HA -0.238 4.083 4.320 0.000 0.000 0.218 56 A C 1.883 179.235 177.584 -0.386 0.000 1.188 56 A CA 2.035 53.773 52.037 -0.499 0.000 0.631 56 A CB -1.220 17.016 19.000 -1.273 0.000 0.822 56 A HN 1.168 nan 8.150 nan 0.000 0.447 57 H N -1.520 117.419 119.070 -0.219 0.000 2.518 57 H HA -0.117 4.439 4.556 0.000 0.000 0.292 57 H C 1.829 177.171 175.328 0.023 0.000 1.068 57 H CA 1.418 57.504 56.048 0.063 0.000 1.275 57 H CB -0.760 29.127 29.762 0.209 0.000 1.375 57 H HN 0.435 nan 8.280 nan 0.000 0.563 58 c N 1.046 119.424 118.600 -0.371 0.000 2.448 58 c HA 0.166 4.736 4.570 0.000 0.000 0.280 58 c C 1.496 175.536 174.090 -0.084 0.000 1.398 58 c CA -0.040 56.145 56.329 -0.240 0.000 1.774 58 c CB -0.754 41.617 42.510 -0.232 0.000 1.888 58 c HN 0.347 nan 8.230 nan 0.000 0.519 59 L N -0.168 121.014 121.223 -0.069 0.000 2.304 59 L HA 0.454 4.794 4.340 0.000 0.000 0.268 59 L C 0.564 177.427 176.870 -0.012 0.000 1.010 59 L CA -0.250 54.572 54.840 -0.030 0.000 0.813 59 L CB 0.984 43.030 42.059 -0.021 0.000 1.315 59 L HN 0.046 nan 8.230 nan 0.000 0.445 60 T N -3.710 110.840 114.554 -0.007 0.000 2.934 60 T HA 0.280 4.630 4.350 0.000 0.000 0.283 60 T C 0.707 175.399 174.700 -0.013 0.000 1.005 60 T CA -0.695 61.398 62.100 -0.012 0.000 1.041 60 T CB 1.685 70.546 68.868 -0.011 0.000 1.042 60 T HN 0.557 nan 8.240 nan 0.000 0.505 61 E N 1.589 121.774 120.200 -0.025 0.000 2.086 61 E HA -0.214 4.137 4.350 0.000 0.000 0.205 61 E C 2.712 179.304 176.600 -0.013 0.000 1.027 61 E CA 2.419 58.804 56.400 -0.024 0.000 0.830 61 E CB -1.279 28.396 29.700 -0.042 0.000 0.751 61 E HN 0.864 nan 8.360 nan 0.000 0.456 62 N N 1.383 120.075 118.700 -0.014 0.000 2.258 62 N HA -0.207 4.533 4.740 0.000 0.000 0.187 62 N C 1.344 176.852 175.510 -0.004 0.000 1.012 62 N CA 1.783 54.827 53.050 -0.010 0.000 0.870 62 N CB -0.891 37.590 38.487 -0.010 0.000 0.977 62 N HN 0.178 nan 8.380 nan 0.000 0.434 63 D N -0.706 119.693 120.400 -0.001 0.000 2.277 63 D HA 0.139 4.779 4.640 0.000 0.000 0.208 63 D C 0.555 176.864 176.300 0.015 0.000 0.962 63 D CA 0.433 54.436 54.000 0.005 0.000 0.865 63 D CB 0.161 40.963 40.800 0.004 0.000 0.939 63 D HN 0.632 nan 8.370 nan 0.000 0.510 64 L N -0.003 121.230 121.223 0.018 0.000 2.257 64 L HA 0.589 4.929 4.340 0.000 0.000 0.257 64 L C -0.250 176.644 176.870 0.039 0.000 1.033 64 L CA -1.153 53.709 54.840 0.038 0.000 0.835 64 L CB 2.017 44.100 42.059 0.041 0.000 1.398 64 L HN -0.188 nan 8.230 nan 0.000 0.429 65 L N -1.407 119.858 121.223 0.071 0.000 2.491 65 L HA 0.891 5.231 4.340 0.000 0.000 0.254 65 L C -1.703 175.240 176.870 0.123 0.000 1.048 65 L CA -0.829 54.051 54.840 0.066 0.000 0.855 65 L CB 2.248 44.325 42.059 0.030 0.000 1.466 65 L HN 0.405 nan 8.230 nan 0.000 0.409 66 V N 0.970 120.949 119.914 0.109 0.000 2.876 66 V HA 0.660 4.781 4.120 0.000 0.000 0.312 66 V C -0.604 175.573 176.094 0.137 0.000 1.085 66 V CA -0.530 61.858 62.300 0.147 0.000 0.945 66 V CB 2.604 34.492 31.823 0.108 0.000 1.017 66 V HN 0.786 nan 8.190 nan 0.000 0.428 67 R N 4.058 124.670 120.500 0.188 0.000 2.670 67 R HA 0.764 5.104 4.340 0.000 0.000 0.289 67 R C -1.491 174.878 176.300 0.116 0.000 0.965 67 R CA -0.617 55.560 56.100 0.128 0.000 0.899 67 R CB 2.231 32.617 30.300 0.143 0.000 1.173 67 R HN 0.576 nan 8.270 nan 0.000 0.456 68 I N -0.578 120.036 120.570 0.073 0.000 2.828 68 I HA 0.346 4.516 4.170 0.000 0.000 0.302 68 I C 0.908 177.032 176.117 0.013 0.000 1.101 68 I CA -0.725 60.618 61.300 0.072 0.000 1.031 68 I CB 2.242 40.295 38.000 0.089 0.000 1.231 68 I HN 0.837 nan 8.210 nan 0.000 0.427 69 G N 2.698 111.506 108.800 0.013 0.000 2.179 69 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 69 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 69 G C 0.160 174.847 174.900 -0.354 0.000 1.010 69 G CA 0.178 45.226 45.100 -0.087 0.000 0.736 69 G HN 0.660 nan 8.290 nan 0.000 0.513 70 K N -0.093 120.209 120.400 -0.163 0.000 2.285 70 K HA 0.484 4.804 4.320 0.000 0.000 0.286 70 K C 1.049 177.675 176.600 0.043 0.000 1.072 70 K CA -0.506 55.685 56.287 -0.160 0.000 0.913 70 K CB 0.188 32.655 32.500 -0.054 0.000 1.067 70 K HN 0.553 nan 8.250 nan 0.000 0.479 71 H N 0.177 119.315 119.070 0.114 0.000 2.595 71 H HA 0.085 4.641 4.556 0.001 0.000 0.265 71 H C 0.167 175.692 175.328 0.330 0.000 0.953 71 H CA -0.296 55.878 56.048 0.209 0.000 1.197 71 H CB 0.988 30.778 29.762 0.046 0.000 1.438 71 H HN 0.308 nan 8.280 nan 0.000 0.531 72 S N -0.142 115.715 115.700 0.263 0.000 2.536 72 S HA 0.292 4.762 4.470 0.000 0.000 0.287 72 S C 0.529 175.101 174.600 -0.048 0.000 1.101 72 S CA -0.822 57.498 58.200 0.200 0.000 0.950 72 S CB 1.781 65.060 63.200 0.131 0.000 1.056 72 S HN 0.213 nan 8.310 nan 0.000 0.481 73 R N 1.073 121.501 120.500 -0.120 0.000 2.210 73 R HA 0.022 4.362 4.340 0.000 0.000 0.203 73 R C 1.583 177.849 176.300 -0.057 0.000 1.010 73 R CA 1.618 57.585 56.100 -0.222 0.000 1.008 73 R CB -0.216 29.940 30.300 -0.240 0.000 0.923 73 R HN 0.860 nan 8.270 nan 0.000 0.469 74 T N -0.179 114.379 114.554 0.007 0.000 2.953 74 T HA 0.086 4.436 4.350 0.000 0.000 0.247 74 T C 1.043 175.756 174.700 0.023 0.000 1.029 74 T CA -0.022 62.090 62.100 0.019 0.000 1.144 74 T CB 0.018 68.909 68.868 0.039 0.000 0.870 74 T HN 0.007 nan 8.240 nan 0.000 0.446 75 R N 0.614 121.138 120.500 0.039 0.000 2.553 75 R HA 0.579 4.919 4.340 0.000 0.000 0.263 75 R C -0.473 175.879 176.300 0.086 0.000 1.066 75 R CA -0.938 55.194 56.100 0.054 0.000 1.135 75 R CB 0.198 30.523 30.300 0.043 0.000 1.148 75 R HN 0.364 nan 8.270 nan 0.000 0.558 76 Y N -0.125 120.141 120.300 -0.058 0.000 3.114 76 Y HA 0.363 4.914 4.550 0.000 0.000 0.325 76 Y C 0.748 176.602 175.900 -0.076 0.000 1.397 76 Y CA -0.472 57.581 58.100 -0.079 0.000 1.008 76 Y CB 0.804 39.214 38.460 -0.082 0.000 1.338 76 Y HN 0.517 nan 8.280 nan 0.000 0.730 77 R N -1.310 118.829 120.500 -0.601 0.000 3.609 77 R HA 0.266 4.606 4.340 0.000 0.000 0.149 77 R C 1.092 177.166 176.300 -0.377 0.000 0.948 77 R CA 0.483 56.233 56.100 -0.584 0.000 1.014 77 R CB -0.717 29.490 30.300 -0.155 0.000 1.404 77 R HN 0.459 nan 8.270 nan 0.000 0.493 78 N N 1.756 120.328 118.700 -0.214 0.000 2.313 78 N HA 0.227 4.967 4.740 0.000 0.000 0.207 78 N C 0.951 176.386 175.510 -0.126 0.000 1.141 78 N CA 0.523 53.498 53.050 -0.125 0.000 0.830 78 N CB -0.222 38.231 38.487 -0.056 0.000 1.008 78 N HN 0.057 nan 8.380 nan 0.000 0.481 79 I N 0.500 120.928 120.570 -0.236 0.000 3.098 79 I HA 0.080 4.250 4.170 0.000 0.000 0.241 79 I C 1.225 177.202 176.117 -0.233 0.000 1.081 79 I CA 0.427 61.571 61.300 -0.261 0.000 1.487 79 I CB -0.925 36.794 38.000 -0.468 0.000 1.366 79 I HN 0.621 nan 8.210 nan 0.000 0.463 80 E N 2.470 122.472 120.200 -0.331 0.000 2.374 80 E HA 0.268 4.618 4.350 0.000 0.000 0.260 80 E C -0.821 175.701 176.600 -0.129 0.000 1.101 80 E CA -0.369 55.891 56.400 -0.234 0.000 0.907 80 E CB 0.937 30.484 29.700 -0.254 0.000 1.014 80 E HN -0.087 nan 8.360 nan 0.000 0.427 81 K N 1.523 121.897 120.400 -0.045 0.000 2.375 81 K HA 0.513 4.833 4.320 0.000 0.000 0.249 81 K C -1.072 175.543 176.600 0.026 0.000 0.942 81 K CA -0.725 55.564 56.287 0.003 0.000 0.806 81 K CB 1.848 34.359 32.500 0.019 0.000 1.227 81 K HN 0.528 nan 8.250 nan 0.000 0.430 82 I N 1.335 121.924 120.570 0.032 0.000 2.406 82 I HA 0.377 4.547 4.170 0.000 0.000 0.290 82 I C -0.599 175.528 176.117 0.016 0.000 0.999 82 I CA -0.217 61.096 61.300 0.021 0.000 1.124 82 I CB 1.934 39.933 38.000 -0.002 0.000 1.289 82 I HN 0.370 nan 8.210 nan 0.000 0.441 83 S N 6.549 122.263 115.700 0.023 0.000 2.526 83 S HA 0.648 5.118 4.470 0.000 0.000 0.293 83 S C -0.415 174.191 174.600 0.011 0.000 1.092 83 S CA -0.873 57.335 58.200 0.013 0.000 0.980 83 S CB 1.889 65.100 63.200 0.019 0.000 1.048 83 S HN 0.347 nan 8.310 nan 0.000 0.483 84 M N 2.239 121.835 119.600 -0.005 0.000 2.368 84 M HA 0.521 5.001 4.480 0.000 0.000 0.311 84 M C -0.479 175.812 176.300 -0.015 0.000 1.168 84 M CA -0.526 54.770 55.300 -0.007 0.000 1.044 84 M CB 0.247 32.837 32.600 -0.017 0.000 1.506 84 M HN 0.531 nan 8.290 nan 0.000 0.475 85 L N 0.517 121.732 121.223 -0.014 0.000 2.343 85 L HA 0.363 4.704 4.340 0.000 0.000 0.275 85 L C 1.071 177.915 176.870 -0.043 0.000 1.056 85 L CA -0.272 54.553 54.840 -0.026 0.000 0.804 85 L CB 0.913 42.965 42.059 -0.012 0.000 1.203 85 L HN 0.812 nan 8.230 nan 0.000 0.440 86 E N 0.929 121.090 120.200 -0.065 0.000 2.372 86 E HA 0.096 4.446 4.350 0.000 0.000 0.201 86 E C -0.176 176.382 176.600 -0.070 0.000 0.938 86 E CA 0.178 56.539 56.400 -0.064 0.000 0.944 86 E CB 0.820 30.471 29.700 -0.083 0.000 0.937 86 E HN 0.435 nan 8.360 nan 0.000 0.495 87 K N 0.247 120.589 120.400 -0.098 0.000 2.589 87 K HA 0.410 4.730 4.320 0.000 0.000 0.265 87 K C -1.970 174.453 176.600 -0.294 0.000 0.935 87 K CA -0.351 55.804 56.287 -0.219 0.000 0.850 87 K CB 1.324 33.687 32.500 -0.228 0.000 1.372 87 K HN 0.083 nan 8.250 nan 0.000 0.420 88 I N 3.914 124.251 120.570 -0.388 0.000 2.493 88 I HA 0.455 4.625 4.170 0.000 0.000 0.298 88 I C -0.926 174.923 176.117 -0.446 0.000 0.998 88 I CA -0.959 60.211 61.300 -0.218 0.000 1.137 88 I CB 1.239 39.196 38.000 -0.071 0.000 1.310 88 I HN 0.512 nan 8.210 nan 0.000 0.445 89 Y N 5.951 126.390 120.300 0.231 0.000 2.346 89 Y HA 0.554 5.104 4.550 0.000 0.000 0.332 89 Y C -0.388 175.762 175.900 0.416 0.000 0.985 89 Y CA -0.594 57.682 58.100 0.294 0.000 1.112 89 Y CB 1.412 40.017 38.460 0.243 0.000 1.170 89 Y HN 0.288 nan 8.280 nan 0.000 0.447 90 I N 3.317 124.153 120.570 0.444 0.000 2.377 90 I HA 0.199 4.369 4.170 0.000 0.000 0.293 90 I C 0.195 176.437 176.117 0.208 0.000 0.987 90 I CA -0.916 60.546 61.300 0.270 0.000 1.185 90 I CB 0.928 39.012 38.000 0.140 0.000 1.341 90 I HN 0.631 nan 8.210 nan 0.000 0.455 91 H N 8.676 127.525 119.070 -0.368 0.000 3.140 91 H HA -0.011 4.545 4.556 0.000 0.000 0.316 91 H C -1.595 173.611 175.328 -0.203 0.000 0.986 91 H CA -0.701 54.846 56.048 -0.834 0.000 1.397 91 H CB 1.187 30.324 29.762 -1.043 0.000 1.377 91 H HN 0.388 nan 8.280 nan 0.000 0.585 92 P HA -0.140 nan 4.420 nan 0.000 0.218 92 P C 0.682 178.094 177.300 0.187 0.000 1.148 92 P CA 1.411 64.561 63.100 0.084 0.000 0.822 92 P CB 0.239 31.961 31.700 0.035 0.000 0.784 93 R N -1.557 119.153 120.500 0.350 0.000 2.609 93 R HA 0.125 4.465 4.340 0.000 0.000 0.326 93 R C 0.136 176.483 176.300 0.078 0.000 1.090 93 R CA -0.722 55.473 56.100 0.158 0.000 1.072 93 R CB -0.589 29.770 30.300 0.098 0.000 1.330 93 R HN 0.123 nan 8.270 nan 0.000 0.572 94 Y N 1.502 121.810 120.300 0.013 0.000 2.650 94 Y HA 0.001 4.551 4.550 0.000 0.000 0.331 94 Y C -0.163 175.725 175.900 -0.020 0.000 1.165 94 Y CA -0.753 57.338 58.100 -0.015 0.000 1.473 94 Y CB 0.151 38.657 38.460 0.076 0.000 1.224 94 Y HN -0.048 nan 8.280 nan 0.000 0.533 95 N N 8.549 127.060 118.700 -0.314 0.000 2.949 95 N HA 0.032 4.772 4.740 0.000 0.000 0.243 95 N C -0.285 174.847 175.510 -0.631 0.000 1.113 95 N CA -0.739 52.008 53.050 -0.505 0.000 0.980 95 N CB -0.275 38.023 38.487 -0.315 0.000 1.256 95 N HN 0.804 nan 8.380 nan 0.000 0.508 96 W N 3.325 124.095 121.300 -0.883 0.000 2.264 96 W HA 0.169 4.829 4.660 0.000 0.000 0.445 96 W C 0.807 177.125 176.519 -0.335 0.000 0.720 96 W CA -0.622 56.348 57.345 -0.624 0.000 2.352 96 W CB -0.677 28.438 29.460 -0.576 0.000 0.851 96 W HN 0.486 nan 8.180 nan 0.000 0.582 97 E N 3.033 123.025 120.200 -0.348 0.000 2.360 97 E HA -0.375 3.976 4.350 0.000 0.000 0.251 97 E C 1.155 177.574 176.600 -0.301 0.000 1.042 97 E CA 3.340 59.575 56.400 -0.275 0.000 1.063 97 E CB -0.331 29.219 29.700 -0.249 0.000 0.970 97 E HN 0.488 nan 8.360 nan 0.000 0.513 98 N N -0.597 117.914 118.700 -0.315 0.000 2.177 98 N HA 0.072 4.812 4.740 0.000 0.000 0.218 98 N C 0.252 175.513 175.510 -0.414 0.000 1.182 98 N CA 0.091 52.888 53.050 -0.422 0.000 0.882 98 N CB 0.775 39.070 38.487 -0.320 0.000 1.052 98 N HN 0.287 nan 8.380 nan 0.000 0.519 99 L N 0.399 121.473 121.223 -0.248 0.000 4.140 99 L HA -0.195 4.146 4.340 0.000 0.000 0.406 99 L C -0.631 176.300 176.870 0.101 0.000 1.175 99 L CA 0.132 54.953 54.840 -0.031 0.000 0.939 99 L CB -2.229 39.799 42.059 -0.052 0.000 2.105 99 L HN 0.364 nan 8.230 nan 0.000 0.803 100 D N 1.435 121.832 120.400 -0.004 0.000 2.493 100 D HA 0.190 4.830 4.640 0.000 0.000 0.240 100 D C 0.898 177.230 176.300 0.053 0.000 1.142 100 D CA 0.600 54.614 54.000 0.022 0.000 0.872 100 D CB 0.348 41.115 40.800 -0.055 0.000 1.173 100 D HN 0.272 nan 8.370 nan 0.000 0.467 101 R N 1.919 122.427 120.500 0.014 0.000 3.332 101 R HA -0.207 4.134 4.340 0.000 0.000 0.263 101 R C -0.766 175.558 176.300 0.040 0.000 1.053 101 R CA 0.455 56.490 56.100 -0.109 0.000 0.705 101 R CB -1.687 28.352 30.300 -0.435 0.000 1.166 101 R HN 0.474 nan 8.270 nan 0.000 0.427 102 D N 1.441 121.932 120.400 0.151 0.000 2.498 102 D HA 0.317 4.957 4.640 0.000 0.000 0.229 102 D C -0.140 176.167 176.300 0.011 0.000 1.188 102 D CA 0.236 54.317 54.000 0.136 0.000 1.028 102 D CB 0.085 41.069 40.800 0.306 0.000 1.087 102 D HN 0.390 nan 8.370 nan 0.000 0.510 103 I N 1.069 121.575 120.570 -0.106 0.000 2.775 103 I HA 0.648 4.819 4.170 0.000 0.000 0.295 103 I C -1.787 174.320 176.117 -0.016 0.000 1.287 103 I CA -0.581 60.709 61.300 -0.016 0.000 1.029 103 I CB 1.717 39.736 38.000 0.032 0.000 1.282 103 I HN 0.273 nan 8.210 nan 0.000 0.426 104 A N 7.038 129.967 122.820 0.181 0.000 2.587 104 A HA 0.843 5.163 4.320 0.000 0.000 0.293 104 A C -2.132 175.715 177.584 0.439 0.000 1.087 104 A CA -0.540 51.700 52.037 0.339 0.000 0.692 104 A CB 1.842 20.930 19.000 0.146 0.000 1.291 104 A HN 0.625 nan 8.150 nan 0.000 0.407 105 L N 1.024 122.564 121.223 0.528 0.000 2.362 105 L HA 0.681 5.021 4.340 0.000 0.000 0.271 105 L C -0.585 176.614 176.870 0.548 0.000 1.002 105 L CA -0.289 54.829 54.840 0.463 0.000 0.818 105 L CB 2.082 44.289 42.059 0.248 0.000 1.298 105 L HN 0.755 nan 8.230 nan 0.000 0.420 106 M N 3.495 123.390 119.600 0.491 0.000 2.142 106 M HA 0.355 4.835 4.480 0.000 0.000 0.299 106 M C -0.772 175.658 176.300 0.218 0.000 0.960 106 M CA -0.506 54.989 55.300 0.325 0.000 0.920 106 M CB 2.196 34.906 32.600 0.184 0.000 1.541 106 M HN 0.343 nan 8.290 nan 0.000 0.429 107 K N 4.340 124.743 120.400 0.005 0.000 2.258 107 K HA 0.519 4.839 4.320 0.000 0.000 0.284 107 K C -0.992 175.437 176.600 -0.286 0.000 1.051 107 K CA -0.439 55.524 56.287 -0.539 0.000 0.923 107 K CB 0.791 32.843 32.500 -0.745 0.000 1.046 107 K HN 0.709 nan 8.250 nan 0.000 0.474 108 L N 4.424 125.472 121.223 -0.291 0.000 2.426 108 L HA 0.077 4.417 4.340 0.000 0.000 0.271 108 L C 1.938 178.718 176.870 -0.151 0.000 1.169 108 L CA 0.003 54.750 54.840 -0.155 0.000 0.836 108 L CB 0.600 42.594 42.059 -0.109 0.000 1.112 108 L HN 0.909 nan 8.230 nan 0.000 0.465 109 K N 3.630 123.974 120.400 -0.093 0.000 2.009 109 K HA -0.163 4.157 4.320 0.000 0.000 0.210 109 K C 0.714 177.265 176.600 -0.082 0.000 1.049 109 K CA 1.687 57.927 56.287 -0.078 0.000 0.929 109 K CB -0.681 31.789 32.500 -0.050 0.000 0.714 109 K HN 0.703 nan 8.250 nan 0.000 0.440 110 K N 0.122 120.478 120.400 -0.072 0.000 2.375 110 K HA 0.468 4.788 4.320 0.000 0.000 0.249 110 K C -2.969 173.589 176.600 -0.071 0.000 0.942 110 K CA -2.676 53.570 56.287 -0.068 0.000 0.806 110 K CB 1.666 34.137 32.500 -0.048 0.000 1.227 110 K HN -0.005 nan 8.250 nan 0.000 0.430 111 P HA -0.036 nan 4.420 nan 0.000 0.267 111 P C -0.537 176.728 177.300 -0.058 0.000 1.200 111 P CA -0.478 62.575 63.100 -0.079 0.000 0.772 111 P CB 0.807 32.447 31.700 -0.100 0.000 0.855 112 V N 1.688 121.582 119.914 -0.033 0.000 2.716 112 V HA 0.608 4.728 4.120 0.000 0.000 0.304 112 V C -0.216 175.847 176.094 -0.052 0.000 1.053 112 V CA -0.784 61.517 62.300 0.002 0.000 0.984 112 V CB 1.347 33.219 31.823 0.082 0.000 1.021 112 V HN 0.768 nan 8.190 nan 0.000 0.467 113 A N 5.620 128.424 122.820 -0.027 0.000 2.274 113 A HA 0.694 5.014 4.320 0.000 0.000 0.309 113 A C -0.497 177.127 177.584 0.066 0.000 1.226 113 A CA -0.455 51.537 52.037 -0.074 0.000 0.853 113 A CB 0.072 19.046 19.000 -0.044 0.000 1.146 113 A HN 0.644 nan 8.150 nan 0.000 0.518 114 F N 1.866 121.736 119.950 -0.133 0.000 2.506 114 F HA 0.423 4.950 4.527 0.000 0.000 0.351 114 F C 1.366 177.051 175.800 -0.192 0.000 1.136 114 F CA 0.121 57.940 58.000 -0.302 0.000 1.298 114 F CB 0.705 39.374 39.000 -0.553 0.000 1.145 114 F HN 0.773 nan 8.300 nan 0.000 0.593 115 S N 0.072 115.797 115.700 0.042 0.000 2.843 115 S HA 0.362 4.832 4.470 0.000 0.000 0.301 115 S C 0.081 174.758 174.600 0.128 0.000 1.206 115 S CA -0.715 57.550 58.200 0.108 0.000 0.875 115 S CB 1.317 64.595 63.200 0.131 0.000 1.248 115 S HN 0.296 nan 8.310 nan 0.000 0.555 116 D N -0.067 120.266 120.400 -0.113 0.000 2.269 116 D HA 0.118 4.759 4.640 0.000 0.000 0.208 116 D C 0.716 176.701 176.300 -0.526 0.000 0.963 116 D CA 1.328 55.086 54.000 -0.402 0.000 0.864 116 D CB -0.265 40.066 40.800 -0.782 0.000 0.936 116 D HN 0.567 nan 8.370 nan 0.000 0.505 117 Y N -0.576 119.788 120.300 0.107 0.000 2.449 117 Y HA 0.377 4.927 4.550 -0.001 0.000 0.254 117 Y C 0.540 176.471 175.900 0.050 0.000 1.140 117 Y CA -0.177 57.982 58.100 0.100 0.000 1.272 117 Y CB 0.680 39.219 38.460 0.132 0.000 1.114 117 Y HN -0.193 nan 8.280 nan 0.000 0.525 118 I N -0.181 120.481 120.570 0.152 0.000 2.512 118 I HA 0.406 4.576 4.170 0.000 0.000 0.287 118 I C -1.241 174.840 176.117 -0.060 0.000 1.069 118 I CA -0.523 60.823 61.300 0.077 0.000 1.056 118 I CB 1.872 39.935 38.000 0.105 0.000 1.229 118 I HN 0.002 nan 8.210 nan 0.000 0.429 119 H N 5.184 124.165 119.070 -0.149 0.000 3.094 119 H HA 0.373 4.929 4.556 0.000 0.000 0.346 119 H C -2.806 172.458 175.328 -0.106 0.000 1.238 119 H CA -0.850 54.974 56.048 -0.375 0.000 1.209 119 H CB 3.017 32.657 29.762 -0.203 0.000 1.911 119 H HN 0.263 nan 8.280 nan 0.000 0.540 120 P HA 0.147 nan 4.420 nan 0.000 0.281 120 P C -0.687 176.681 177.300 0.113 0.000 1.249 120 P CA -0.430 62.714 63.100 0.074 0.000 0.810 120 P CB 1.549 33.247 31.700 -0.003 0.000 1.008 121 V N 2.362 122.219 119.914 -0.096 0.000 2.644 121 V HA 0.246 4.366 4.120 0.000 0.000 0.295 121 V C -0.206 175.686 176.094 -0.337 0.000 1.053 121 V CA -0.425 61.486 62.300 -0.647 0.000 0.987 121 V CB 0.871 32.095 31.823 -0.999 0.000 1.006 121 V HN 0.670 nan 8.190 nan 0.000 0.472 122 C N 6.419 125.461 119.300 -0.430 0.000 2.539 122 C HA 0.472 4.932 4.460 0.000 0.000 0.392 122 C C 0.031 174.991 174.990 -0.051 0.000 1.269 122 C CA -0.868 57.969 59.018 -0.301 0.000 2.250 122 C CB 0.262 27.582 27.740 -0.699 0.000 2.584 122 C HN 0.673 nan 8.230 nan 0.000 0.589 123 L N 5.377 126.668 121.223 0.113 0.000 2.334 123 L HA 0.455 4.796 4.340 0.000 0.000 0.277 123 L C -1.678 175.415 176.870 0.372 0.000 1.075 123 L CA -1.914 53.054 54.840 0.213 0.000 0.804 123 L CB 0.411 42.559 42.059 0.149 0.000 1.174 123 L HN 0.498 nan 8.230 nan 0.000 0.438 124 P HA 0.106 nan 4.420 nan 0.000 0.268 124 P C -1.208 176.207 177.300 0.193 0.000 1.205 124 P CA -0.367 62.830 63.100 0.161 0.000 0.771 124 P CB 0.654 32.420 31.700 0.111 0.000 0.858 125 D N 0.715 121.104 120.400 -0.019 0.000 2.437 125 D HA 0.236 4.876 4.640 0.000 0.000 0.259 125 D C 1.501 177.681 176.300 -0.201 0.000 1.118 125 D CA -0.961 53.072 54.000 0.055 0.000 1.017 125 D CB 0.990 41.794 40.800 0.007 0.000 1.120 125 D HN 0.188 nan 8.370 nan 0.000 0.541 126 R N -0.377 120.075 120.500 -0.080 0.000 2.096 126 R HA -0.247 4.094 4.340 0.000 0.000 0.240 126 R C 1.437 177.477 176.300 -0.434 0.000 1.139 126 R CA 1.751 57.631 56.100 -0.366 0.000 0.952 126 R CB -0.109 30.216 30.300 0.041 0.000 0.854 126 R HN 0.599 nan 8.270 nan 0.000 0.436 127 E N -0.334 119.713 120.200 -0.254 0.000 2.216 127 E HA 0.009 4.359 4.350 0.000 0.000 0.192 127 E C -0.132 176.301 176.600 -0.278 0.000 0.988 127 E CA 0.603 56.866 56.400 -0.228 0.000 0.834 127 E CB 0.227 29.843 29.700 -0.140 0.000 0.772 127 E HN 0.152 nan 8.360 nan 0.000 0.479 128 T N 1.185 115.532 114.554 -0.345 0.000 2.829 128 T HA 0.108 4.458 4.350 0.000 0.000 0.293 128 T C 0.790 175.256 174.700 -0.390 0.000 0.970 128 T CA 0.649 62.497 62.100 -0.420 0.000 1.168 128 T CB 0.138 68.582 68.868 -0.707 0.000 0.911 128 T HN 0.242 nan 8.240 nan 0.000 0.535 129 L N 1.540 122.738 121.223 -0.041 0.000 2.208 129 L HA -0.139 4.201 4.340 0.000 0.000 0.478 129 L C 0.446 177.336 176.870 0.033 0.000 0.724 129 L CA 0.401 55.281 54.840 0.067 0.000 2.975 129 L CB -1.111 40.915 42.059 -0.055 0.000 0.837 129 L HN 0.512 nan 8.230 nan 0.000 0.703 130 L N 3.720 124.851 121.223 -0.152 0.000 2.395 130 L HA 0.206 4.546 4.340 0.000 0.000 0.268 130 L C 0.133 176.817 176.870 -0.309 0.000 1.223 130 L CA 0.482 55.158 54.840 -0.274 0.000 1.093 130 L CB 0.002 41.871 42.059 -0.315 0.000 1.349 130 L HN 0.170 nan 8.230 nan 0.000 0.427 131 Q N 1.983 121.534 119.800 -0.415 0.000 2.331 131 Q HA 0.510 4.850 4.340 0.000 0.000 0.272 131 Q C -0.475 175.219 176.000 -0.510 0.000 1.062 131 Q CA -0.688 54.755 55.803 -0.600 0.000 0.806 131 Q CB 2.663 30.707 28.738 -1.157 0.000 1.312 131 Q HN 0.470 nan 8.270 nan 0.000 0.431 132 A N 0.594 123.203 122.820 -0.352 0.000 2.540 132 A HA 0.460 4.780 4.320 0.000 0.000 0.239 132 A C 1.260 178.729 177.584 -0.192 0.000 1.061 132 A CA 1.353 53.248 52.037 -0.238 0.000 0.758 132 A CB -0.394 18.491 19.000 -0.193 0.000 0.991 132 A HN 1.164 nan 8.150 nan 0.000 0.502 133 G N 0.339 109.088 108.800 -0.085 0.000 2.284 133 G HA2 -0.217 3.743 3.960 0.000 0.000 0.230 133 G HA3 -0.217 3.743 3.960 0.000 0.000 0.230 133 G C 0.135 175.131 174.900 0.159 0.000 1.021 133 G CA 0.286 45.396 45.100 0.017 0.000 0.619 133 G HN 0.761 nan 8.290 nan 0.000 0.510 134 Y N 2.094 122.352 120.300 -0.069 0.000 2.425 134 Y HA 0.546 5.096 4.550 0.001 0.000 0.331 134 Y C 1.147 177.022 175.900 -0.042 0.000 1.157 134 Y CA -0.668 57.397 58.100 -0.060 0.000 1.372 134 Y CB 0.630 39.042 38.460 -0.078 0.000 1.253 134 Y HN 0.149 nan 8.280 nan 0.000 0.536 135 K N 1.658 122.113 120.400 0.092 0.000 2.130 135 K HA 0.649 4.969 4.320 0.000 0.000 0.268 135 K C 0.308 176.887 176.600 -0.034 0.000 0.983 135 K CA -0.558 55.744 56.287 0.024 0.000 0.893 135 K CB 1.512 34.011 32.500 -0.001 0.000 1.066 135 K HN 0.849 nan 8.250 nan 0.000 0.450 136 G N 1.052 109.738 108.800 -0.191 0.000 2.735 136 G HA2 0.528 4.488 3.960 0.000 0.000 0.301 136 G HA3 0.528 4.488 3.960 0.000 0.000 0.301 136 G C -1.348 173.165 174.900 -0.646 0.000 1.279 136 G CA -0.634 44.081 45.100 -0.642 0.000 1.019 136 G HN 0.516 nan 8.290 nan 0.000 0.497 137 R N -0.480 119.636 120.500 -0.640 0.000 2.561 137 R HA 0.591 4.931 4.340 0.000 0.000 0.297 137 R C -1.633 174.486 176.300 -0.302 0.000 0.969 137 R CA -0.426 55.481 56.100 -0.322 0.000 0.879 137 R CB 2.047 32.285 30.300 -0.103 0.000 1.178 137 R HN 0.320 nan 8.270 nan 0.000 0.445 138 V N 3.388 123.216 119.914 -0.142 0.000 2.513 138 V HA 0.503 4.624 4.120 0.000 0.000 0.299 138 V C -0.106 176.005 176.094 0.028 0.000 1.035 138 V CA -0.632 61.684 62.300 0.027 0.000 0.889 138 V CB 1.809 33.751 31.823 0.198 0.000 0.988 138 V HN 0.979 nan 8.190 nan 0.000 0.440 139 T N 0.607 115.190 114.554 0.050 0.000 2.907 139 T HA 0.948 5.298 4.350 0.000 0.000 0.292 139 T C -0.155 174.547 174.700 0.003 0.000 1.043 139 T CA -0.498 61.594 62.100 -0.014 0.000 1.003 139 T CB 2.107 70.954 68.868 -0.036 0.000 1.084 139 T HN 1.368 nan 8.240 nan 0.000 0.483 140 G N -0.299 108.443 108.800 -0.097 0.000 2.411 140 G HA2 0.407 4.367 3.960 0.000 0.000 0.295 140 G HA3 0.407 4.367 3.960 0.000 0.000 0.295 140 G C -1.382 173.430 174.900 -0.147 0.000 1.542 140 G CA -0.968 44.105 45.100 -0.046 0.000 0.814 140 G HN 0.711 nan 8.290 nan 0.000 0.557 141 W N 1.210 122.523 121.300 0.022 0.000 3.316 141 W HA 0.426 5.086 4.660 -0.000 0.000 0.327 141 W C 1.584 178.109 176.519 0.009 0.000 1.232 141 W CA 0.251 57.604 57.345 0.013 0.000 1.805 141 W CB 0.748 30.206 29.460 -0.003 0.000 1.090 141 W HN 0.846 nan 8.180 nan 0.000 0.654 142 G N 0.900 109.807 108.800 0.179 0.000 2.583 142 G HA2 -0.056 3.904 3.960 0.000 0.000 0.275 142 G HA3 -0.056 3.904 3.960 0.000 0.000 0.275 142 G C 0.137 175.096 174.900 0.099 0.000 1.342 142 G CA -0.607 44.568 45.100 0.124 0.000 1.030 142 G HN -0.102 nan 8.290 nan 0.000 0.520 143 N N -0.403 118.345 118.700 0.081 0.000 2.356 143 N HA -0.015 4.725 4.740 0.000 0.000 0.252 143 N C 1.353 176.897 175.510 0.057 0.000 1.241 143 N CA 0.011 53.101 53.050 0.067 0.000 0.861 143 N CB 0.998 39.520 38.487 0.059 0.000 1.075 143 N HN 0.339 nan 8.380 nan 0.000 0.461 144 L N 0.376 121.630 121.223 0.051 0.000 2.492 144 L HA 0.047 4.387 4.340 0.000 0.000 0.223 144 L C 1.176 178.068 176.870 0.036 0.000 1.132 144 L CA 0.668 55.532 54.840 0.040 0.000 0.850 144 L CB -0.468 41.614 42.059 0.037 0.000 0.966 144 L HN 0.621 nan 8.230 nan 0.000 0.454 145 K N 0.082 120.505 120.400 0.038 0.000 2.579 145 K HA 0.432 4.752 4.320 0.000 0.000 0.284 145 K C -0.450 176.171 176.600 0.036 0.000 0.990 145 K CA -0.716 55.591 56.287 0.034 0.000 0.880 145 K CB 0.932 33.449 32.500 0.028 0.000 1.488 145 K HN -0.036 nan 8.250 nan 0.000 0.425 151 Q N 1.633 121.476 119.800 0.072 0.000 2.321 151 Q HA 0.600 4.940 4.340 0.000 0.000 0.270 151 Q C -2.255 173.817 176.000 0.121 0.000 1.032 151 Q CA -1.630 54.235 55.803 0.102 0.000 0.784 151 Q CB 2.965 31.764 28.738 0.101 0.000 1.264 151 Q HN 0.434 nan 8.270 nan 0.000 0.448 152 P HA 0.157 nan 4.420 nan 0.000 0.274 152 P C -0.166 177.298 177.300 0.275 0.000 1.231 152 P CA -0.235 62.958 63.100 0.154 0.000 0.790 152 P CB 1.275 33.019 31.700 0.074 0.000 0.951 153 S N -0.058 115.772 115.700 0.217 0.000 2.524 153 S HA 0.232 4.702 4.470 0.000 0.000 0.215 153 S C 0.532 175.353 174.600 0.369 0.000 0.986 153 S CA -0.158 58.210 58.200 0.281 0.000 0.911 153 S CB -0.023 63.270 63.200 0.155 0.000 0.805 153 S HN 0.268 nan 8.310 nan 0.000 0.501 154 V N 1.845 121.855 119.914 0.160 0.000 2.925 154 V HA 0.473 4.594 4.120 0.000 0.000 0.311 154 V C -0.560 175.114 176.094 -0.700 0.000 1.104 154 V CA -1.188 61.064 62.300 -0.081 0.000 0.954 154 V CB 2.039 33.826 31.823 -0.060 0.000 1.022 154 V HN 0.470 nan 8.190 nan 0.000 0.427 155 L N 4.113 124.630 121.223 -1.176 0.000 2.525 155 L HA 0.202 4.542 4.340 0.000 0.000 0.278 155 L C 0.065 176.554 176.870 -0.634 0.000 1.218 155 L CA 0.989 55.000 54.840 -1.381 0.000 0.878 155 L CB 0.317 41.850 42.059 -0.876 0.000 1.127 155 L HN 0.627 nan 8.230 nan 0.000 0.492 156 Q N 4.266 123.763 119.800 -0.505 0.000 2.245 156 Q HA 0.575 4.915 4.340 0.000 0.000 0.256 156 Q C -0.919 174.972 176.000 -0.182 0.000 0.942 156 Q CA -0.434 55.216 55.803 -0.255 0.000 0.896 156 Q CB 2.164 30.803 28.738 -0.166 0.000 1.272 156 Q HN 0.630 nan 8.270 nan 0.000 0.442 157 V N 1.101 120.941 119.914 -0.122 0.000 2.789 157 V HA 0.812 4.932 4.120 0.000 0.000 0.311 157 V C -1.560 174.512 176.094 -0.037 0.000 1.073 157 V CA -0.677 61.572 62.300 -0.085 0.000 0.921 157 V CB 2.317 34.075 31.823 -0.109 0.000 1.009 157 V HN 0.514 nan 8.190 nan 0.000 0.426 158 V N 5.498 125.405 119.914 -0.011 0.000 2.733 158 V HA 0.646 4.766 4.120 0.000 0.000 0.306 158 V C -1.215 174.890 176.094 0.018 0.000 1.084 158 V CA -0.610 61.708 62.300 0.030 0.000 0.905 158 V CB 2.408 34.274 31.823 0.072 0.000 1.010 158 V HN 1.032 nan 8.190 nan 0.000 0.424 159 N N 6.727 125.455 118.700 0.047 0.000 2.422 159 N HA 0.634 5.374 4.740 0.000 0.000 0.266 159 N C -1.066 174.484 175.510 0.068 0.000 1.007 159 N CA -0.085 52.978 53.050 0.021 0.000 0.941 159 N CB 1.529 40.047 38.487 0.053 0.000 1.115 159 N HN 0.599 nan 8.380 nan 0.000 0.492 160 L N 3.137 124.335 121.223 -0.043 0.000 2.408 160 L HA 0.579 4.919 4.340 0.000 0.000 0.268 160 L C -2.371 174.424 176.870 -0.126 0.000 0.986 160 L CA -2.015 52.748 54.840 -0.128 0.000 0.820 160 L CB 2.862 44.936 42.059 0.024 0.000 1.303 160 L HN 0.232 nan 8.230 nan 0.000 0.411 161 P HA 0.282 nan 4.420 nan 0.000 0.282 161 P C -0.416 176.849 177.300 -0.060 0.000 1.249 161 P CA -0.331 62.689 63.100 -0.134 0.000 0.806 161 P CB 1.190 32.770 31.700 -0.199 0.000 0.984 162 I N 1.772 122.333 120.570 -0.014 0.000 2.692 162 I HA 0.068 4.238 4.170 0.000 0.000 0.284 162 I C 0.567 176.583 176.117 -0.168 0.000 1.159 162 I CA 0.061 61.302 61.300 -0.099 0.000 1.423 162 I CB 0.579 38.471 38.000 -0.181 0.000 1.380 162 I HN 0.045 nan 8.210 nan 0.000 0.580 163 V N 5.342 125.114 119.914 -0.237 0.000 2.667 163 V HA 0.212 4.332 4.120 0.000 0.000 0.308 163 V C -0.311 175.616 176.094 -0.278 0.000 1.048 163 V CA -0.897 61.205 62.300 -0.330 0.000 0.928 163 V CB 1.913 33.341 31.823 -0.658 0.000 1.004 163 V HN 0.635 nan 8.190 nan 0.000 0.444 164 E N 2.055 122.112 120.200 -0.238 0.000 2.452 164 E HA 0.047 4.397 4.350 0.000 0.000 0.261 164 E C 0.999 177.512 176.600 -0.145 0.000 0.987 164 E CA 0.231 56.532 56.400 -0.165 0.000 0.926 164 E CB 0.206 29.831 29.700 -0.126 0.000 0.934 164 E HN 0.497 nan 8.360 nan 0.000 0.452 165 R N 4.112 124.562 120.500 -0.083 0.000 2.094 165 R HA -0.163 4.177 4.340 0.000 0.000 0.239 165 R C -0.817 175.479 176.300 -0.006 0.000 1.137 165 R CA 1.776 57.861 56.100 -0.024 0.000 0.943 165 R CB -0.969 29.337 30.300 0.011 0.000 0.850 165 R HN 0.473 nan 8.270 nan 0.000 0.433 166 P HA -0.149 nan 4.420 nan 0.000 0.216 166 P C 1.241 178.546 177.300 0.009 0.000 1.153 166 P CA 1.191 64.295 63.100 0.006 0.000 0.858 166 P CB 0.028 31.726 31.700 -0.004 0.000 0.789 167 V N -0.879 119.009 119.914 -0.043 0.000 2.407 167 V HA -0.267 3.854 4.120 0.000 0.000 0.248 167 V C 2.527 178.591 176.094 -0.049 0.000 1.055 167 V CA 1.847 64.112 62.300 -0.059 0.000 1.049 167 V CB -1.447 30.270 31.823 -0.176 0.000 0.662 167 V HN 0.216 nan 8.190 nan 0.000 0.455 168 c N -0.037 118.507 118.600 -0.094 0.000 2.462 168 c HA -0.151 4.420 4.570 0.000 0.000 0.278 168 c C 2.823 177.091 174.090 0.296 0.000 1.253 168 c CA 1.413 57.764 56.329 0.036 0.000 1.713 168 c CB -0.875 41.618 42.510 -0.028 0.000 2.049 168 c HN 0.671 nan 8.230 nan 0.000 0.477 169 K N 0.971 121.493 120.400 0.203 0.000 2.063 169 K HA -0.200 4.120 4.320 0.000 0.000 0.208 169 K C 1.196 177.894 176.600 0.163 0.000 1.048 169 K CA 2.246 58.646 56.287 0.188 0.000 0.928 169 K CB -0.306 32.266 32.500 0.119 0.000 0.713 169 K HN 0.356 nan 8.250 nan 0.000 0.442 170 D N 0.217 120.700 120.400 0.138 0.000 2.348 170 D HA -0.070 4.570 4.640 0.000 0.000 0.216 170 D C 1.569 177.969 176.300 0.167 0.000 0.970 170 D CA 1.081 55.157 54.000 0.126 0.000 0.889 170 D CB 0.220 41.079 40.800 0.098 0.000 0.912 170 D HN 0.389 nan 8.370 nan 0.000 0.524 171 S N -1.386 114.462 115.700 0.245 0.000 2.593 171 S HA 0.079 4.549 4.470 0.000 0.000 0.217 171 S C 0.834 175.590 174.600 0.260 0.000 0.966 171 S CA -0.087 58.294 58.200 0.302 0.000 0.914 171 S CB 0.349 63.867 63.200 0.531 0.000 0.776 171 S HN 0.090 nan 8.310 nan 0.000 0.523 172 T N -0.525 114.161 114.554 0.220 0.000 2.802 172 T HA 0.559 4.909 4.350 0.000 0.000 0.311 172 T C -0.458 174.301 174.700 0.098 0.000 1.405 172 T CA -0.652 61.549 62.100 0.168 0.000 1.016 172 T CB 1.448 70.446 68.868 0.216 0.000 1.352 172 T HN -0.025 nan 8.240 nan 0.000 0.498 173 R N 1.096 121.625 120.500 0.049 0.000 2.254 173 R HA 0.459 4.799 4.340 0.000 0.000 0.195 173 R C 0.430 176.706 176.300 -0.040 0.000 0.957 173 R CA 0.033 56.137 56.100 0.007 0.000 1.024 173 R CB -0.518 29.777 30.300 -0.008 0.000 0.952 173 R HN 0.566 nan 8.270 nan 0.000 0.484 174 I N 1.412 121.935 120.570 -0.078 0.000 2.692 174 I HA -0.018 4.152 4.170 0.000 0.000 0.284 174 I C 0.883 176.924 176.117 -0.127 0.000 1.159 174 I CA 0.037 61.218 61.300 -0.199 0.000 1.423 174 I CB 0.447 38.161 38.000 -0.477 0.000 1.380 174 I HN -0.021 nan 8.210 nan 0.000 0.580 175 R N 6.674 127.090 120.500 -0.141 0.000 2.351 175 R HA 0.239 4.579 4.340 0.000 0.000 0.318 175 R C -0.670 175.607 176.300 -0.038 0.000 1.055 175 R CA -0.476 55.581 56.100 -0.071 0.000 0.968 175 R CB 0.174 30.425 30.300 -0.081 0.000 0.974 175 R HN 0.436 nan 8.270 nan 0.000 0.439 176 I N 3.510 124.111 120.570 0.051 0.000 2.612 176 I HA 0.227 4.397 4.170 0.000 0.000 0.295 176 I C 1.017 177.204 176.117 0.117 0.000 1.011 176 I CA -0.193 61.195 61.300 0.146 0.000 1.326 176 I CB 1.223 39.375 38.000 0.254 0.000 1.427 176 I HN 0.738 nan 8.210 nan 0.000 0.537 177 T N -1.014 113.627 114.554 0.146 0.000 2.888 177 T HA 0.360 4.710 4.350 0.000 0.000 0.288 177 T C 0.423 175.197 174.700 0.123 0.000 1.063 177 T CA -0.610 61.548 62.100 0.096 0.000 1.010 177 T CB 1.840 70.740 68.868 0.054 0.000 1.214 177 T HN 0.414 nan 8.240 nan 0.000 0.533 178 D N 0.462 120.906 120.400 0.072 0.000 2.350 178 D HA -0.014 4.626 4.640 0.000 0.000 0.216 178 D C 1.169 177.504 176.300 0.059 0.000 0.968 178 D CA 0.638 54.675 54.000 0.060 0.000 0.894 178 D CB -0.105 40.694 40.800 -0.001 0.000 0.909 178 D HN 0.458 nan 8.370 nan 0.000 0.520 179 N N 0.053 118.798 118.700 0.074 0.000 2.383 179 N HA 0.048 4.788 4.740 0.000 0.000 0.192 179 N C 0.398 176.050 175.510 0.237 0.000 1.141 179 N CA 0.283 53.390 53.050 0.095 0.000 0.851 179 N CB 0.375 38.876 38.487 0.023 0.000 0.976 179 N HN 0.368 nan 8.380 nan 0.000 0.465 180 M N -0.403 119.369 119.600 0.286 0.000 2.691 180 M HA 0.596 5.076 4.480 0.000 0.000 0.293 180 M C -1.168 175.329 176.300 0.329 0.000 1.259 180 M CA -1.158 54.306 55.300 0.273 0.000 0.827 180 M CB 2.439 35.238 32.600 0.331 0.000 1.753 180 M HN -0.114 nan 8.290 nan 0.000 0.465 181 F N -0.397 119.605 119.950 0.087 0.000 2.668 181 F HA 0.844 5.371 4.527 0.000 0.000 0.309 181 F C -1.212 174.392 175.800 -0.326 0.000 1.117 181 F CA -1.425 56.508 58.000 -0.111 0.000 0.951 181 F CB 0.775 39.650 39.000 -0.208 0.000 1.323 181 F HN 1.019 nan 8.300 nan 0.000 0.451 182 c N 1.786 120.185 118.600 -0.336 0.000 2.719 182 c HA 1.042 5.613 4.570 0.000 0.000 0.327 182 c C -0.505 173.439 174.090 -0.243 0.000 1.238 182 c CA 0.001 55.940 56.329 -0.650 0.000 1.727 182 c CB 0.825 42.481 42.510 -1.422 0.000 2.256 182 c HN 1.710 nan 8.230 nan 0.000 0.489 183 A N 1.235 123.997 122.820 -0.097 0.000 2.547 183 A HA 0.717 5.038 4.320 0.000 0.000 0.297 183 A C -1.465 176.216 177.584 0.161 0.000 1.056 183 A CA -0.474 51.567 52.037 0.006 0.000 0.688 183 A CB 0.557 19.592 19.000 0.059 0.000 1.282 183 A HN 0.905 nan 8.150 nan 0.000 0.400 184 Y N 0.925 121.363 120.300 0.230 0.000 2.379 184 Y HA 0.273 4.823 4.550 0.000 0.000 0.337 184 Y C 1.481 177.527 175.900 0.244 0.000 1.238 184 Y CA 0.468 58.685 58.100 0.195 0.000 1.405 184 Y CB 0.962 39.484 38.460 0.104 0.000 1.310 184 Y HN 0.775 nan 8.280 nan 0.000 0.569 185 K N 0.785 121.422 120.400 0.395 0.000 2.393 185 K HA 0.041 4.361 4.320 0.000 0.000 0.193 185 K C 0.144 176.853 176.600 0.182 0.000 1.026 185 K CA 0.020 56.490 56.287 0.305 0.000 1.064 185 K CB 0.128 32.785 32.500 0.261 0.000 0.833 185 K HN 0.499 nan 8.250 nan 0.000 0.521 186 K N 1.173 121.354 120.400 -0.366 0.000 2.344 186 K HA -0.274 4.046 4.320 0.000 0.000 0.239 186 K C -0.181 176.150 176.600 -0.448 0.000 1.163 186 K CA 1.282 57.247 56.287 -0.535 0.000 1.148 186 K CB 0.117 32.036 32.500 -0.969 0.000 0.644 186 K HN 0.231 nan 8.250 nan 0.000 0.383 187 R N -0.212 120.155 120.500 -0.221 0.000 3.150 187 R HA 0.807 5.147 4.340 0.000 0.000 0.236 187 R C -0.100 176.289 176.300 0.148 0.000 1.469 187 R CA -0.804 55.314 56.100 0.029 0.000 1.045 187 R CB 1.349 31.660 30.300 0.019 0.000 1.481 187 R HN 0.793 nan 8.270 nan 0.000 0.506 188 G N 0.224 109.125 108.800 0.168 0.000 2.326 188 G HA2 0.297 4.258 3.960 0.000 0.000 0.478 188 G HA3 0.297 4.258 3.960 0.000 0.000 0.478 188 G C -2.082 172.918 174.900 0.168 0.000 1.551 188 G CA -0.564 44.634 45.100 0.165 0.000 0.946 188 G HN 0.604 nan 8.290 nan 0.000 0.671 189 D N -0.686 119.794 120.400 0.133 0.000 2.694 189 D HA 0.753 5.393 4.640 0.000 0.000 0.260 189 D C 0.393 176.768 176.300 0.124 0.000 1.250 189 D CA 0.693 54.776 54.000 0.137 0.000 0.763 189 D CB 1.634 42.490 40.800 0.095 0.000 1.311 189 D HN 1.149 nan 8.370 nan 0.000 0.420 190 A N 0.173 123.075 122.820 0.136 0.000 2.250 190 A HA 0.765 5.086 4.320 0.000 0.000 0.283 190 A C -0.020 177.606 177.584 0.070 0.000 1.206 190 A CA -0.105 51.997 52.037 0.108 0.000 0.840 190 A CB 0.621 19.680 19.000 0.099 0.000 1.220 190 A HN 0.710 nan 8.150 nan 0.000 0.505 191 c N -2.154 116.487 118.600 0.067 0.000 3.314 191 c HA 0.557 5.127 4.570 0.000 0.000 0.344 191 c C -0.763 173.372 174.090 0.077 0.000 1.461 191 c CA -0.587 55.782 56.329 0.065 0.000 1.249 191 c CB 0.644 43.190 42.510 0.061 0.000 1.632 191 c HN 1.001 nan 8.230 nan 0.000 0.452 192 E N 0.434 120.680 120.200 0.077 0.000 2.481 192 E HA 0.389 4.739 4.350 0.000 0.000 0.263 192 E C 1.020 177.672 176.600 0.087 0.000 0.992 192 E CA 2.246 58.699 56.400 0.088 0.000 0.938 192 E CB 0.139 29.883 29.700 0.073 0.000 0.933 192 E HN 1.341 nan 8.360 nan 0.000 0.453 193 G N 3.099 111.957 108.800 0.097 0.000 2.279 193 G HA2 -0.279 3.681 3.960 0.000 0.000 0.223 193 G HA3 -0.279 3.681 3.960 0.000 0.000 0.223 193 G C 0.803 175.756 174.900 0.088 0.000 1.015 193 G CA 0.217 45.365 45.100 0.080 0.000 0.621 193 G HN 0.579 nan 8.290 nan 0.000 0.506 194 D N 1.322 121.782 120.400 0.099 0.000 2.347 194 D HA 0.193 4.833 4.640 0.000 0.000 0.213 194 D C 1.409 177.771 176.300 0.104 0.000 0.985 194 D CA 0.786 54.849 54.000 0.104 0.000 0.879 194 D CB 0.081 40.941 40.800 0.100 0.000 0.919 194 D HN 0.397 nan 8.370 nan 0.000 0.526 195 S N -0.570 115.194 115.700 0.107 0.000 2.554 195 S HA 0.268 4.738 4.470 0.000 0.000 0.290 195 S C 1.621 176.242 174.600 0.035 0.000 1.309 195 S CA 0.811 59.068 58.200 0.095 0.000 1.047 195 S CB 1.014 64.286 63.200 0.119 0.000 0.828 195 S HN 0.476 nan 8.310 nan 0.000 0.509 196 G N 1.755 110.583 108.800 0.047 0.000 2.299 196 G HA2 -0.200 3.760 3.960 0.000 0.000 0.237 196 G HA3 -0.200 3.760 3.960 0.000 0.000 0.237 196 G C 0.463 175.439 174.900 0.127 0.000 1.027 196 G CA 0.012 45.147 45.100 0.058 0.000 0.619 196 G HN 1.178 nan 8.290 nan 0.000 0.513 197 G N 1.633 110.519 108.800 0.144 0.000 2.636 197 G HA2 0.525 4.485 3.960 0.000 0.000 0.246 197 G HA3 0.525 4.485 3.960 0.000 0.000 0.246 197 G C -1.846 173.191 174.900 0.229 0.000 1.216 197 G CA 0.096 45.305 45.100 0.182 0.000 0.854 197 G HN 0.451 nan 8.290 nan 0.000 0.572 198 P HA 0.296 nan 4.420 nan 0.000 0.286 198 P C -1.296 176.182 177.300 0.295 0.000 1.261 198 P CA -0.588 62.671 63.100 0.265 0.000 0.821 198 P CB 1.378 33.212 31.700 0.222 0.000 1.013 199 F N 4.568 124.620 119.950 0.169 0.000 2.347 199 F HA 0.416 4.944 4.527 0.001 0.000 0.366 199 F C -0.622 175.243 175.800 0.109 0.000 1.107 199 F CA -0.769 57.285 58.000 0.091 0.000 1.058 199 F CB 0.664 39.643 39.000 -0.035 0.000 1.236 199 F HN 0.188 nan 8.300 nan 0.000 0.456 200 V N 4.462 124.350 119.914 -0.044 0.000 3.019 200 V HA 0.743 4.864 4.120 0.000 0.000 0.317 200 V C -0.758 175.396 176.094 0.100 0.000 1.094 200 V CA -0.918 61.446 62.300 0.107 0.000 1.000 200 V CB 2.144 34.050 31.823 0.139 0.000 1.060 200 V HN 0.818 nan 8.190 nan 0.000 0.443 201 M N 2.287 122.034 119.600 0.245 0.000 2.484 201 M HA 0.519 4.999 4.480 0.000 0.000 0.289 201 M C -0.988 175.324 176.300 0.020 0.000 1.206 201 M CA -0.551 54.831 55.300 0.138 0.000 0.892 201 M CB 2.720 35.358 32.600 0.064 0.000 1.712 201 M HN 0.825 nan 8.290 nan 0.000 0.462 202 K N 1.029 121.185 120.400 -0.408 0.000 2.183 202 K HA 0.436 4.756 4.320 0.000 0.000 0.274 202 K C 0.050 176.417 176.600 -0.388 0.000 1.009 202 K CA -0.162 55.625 56.287 -0.833 0.000 0.888 202 K CB 1.724 33.323 32.500 -1.501 0.000 1.078 202 K HN 0.727 nan 8.250 nan 0.000 0.459 203 S N 3.368 118.945 115.700 -0.206 0.000 2.371 203 S HA -0.106 4.364 4.470 0.000 0.000 0.159 203 S C 0.623 175.123 174.600 -0.167 0.000 1.281 203 S CA 0.943 59.073 58.200 -0.117 0.000 2.161 203 S CB -0.465 62.771 63.200 0.060 0.000 0.406 203 S HN 1.033 nan 8.310 nan 0.000 0.374 204 N N 0.955 119.638 118.700 -0.028 0.000 2.300 204 N HA -0.390 4.350 4.740 0.000 0.000 0.235 204 N C 0.316 175.801 175.510 -0.042 0.000 1.305 204 N CA 1.184 54.226 53.050 -0.014 0.000 0.781 204 N CB -1.306 37.200 38.487 0.032 0.000 1.217 204 N HN 0.632 nan 8.380 nan 0.000 0.603 205 N N -1.051 117.595 118.700 -0.090 0.000 2.936 205 N HA -0.189 4.551 4.740 0.000 0.000 0.236 205 N C -0.902 174.486 175.510 -0.204 0.000 0.930 205 N CA 1.541 54.504 53.050 -0.146 0.000 0.966 205 N CB -0.703 37.733 38.487 -0.085 0.000 1.090 205 N HN 0.607 nan 8.380 nan 0.000 0.592 206 R N -0.797 119.603 120.500 -0.167 0.000 2.500 206 R HA 0.353 4.693 4.340 0.000 0.000 0.277 206 R C -0.376 175.705 176.300 -0.366 0.000 1.026 206 R CA -0.454 55.506 56.100 -0.233 0.000 1.058 206 R CB 0.521 30.652 30.300 -0.281 0.000 1.078 206 R HN 0.102 nan 8.270 nan 0.000 0.509 207 W N 1.536 122.654 121.300 -0.303 0.000 2.315 207 W HA 0.269 4.929 4.660 -0.000 0.000 0.316 207 W C -0.419 175.742 176.519 -0.596 0.000 1.211 207 W CA 0.010 57.157 57.345 -0.329 0.000 1.201 207 W CB 0.526 29.766 29.460 -0.367 0.000 1.184 207 W HN 0.400 nan 8.180 nan 0.000 0.544 208 Y N 1.090 121.382 120.300 -0.014 0.000 2.446 208 Y HA 0.240 4.790 4.550 0.000 0.000 0.345 208 Y C 0.021 175.913 175.900 -0.015 0.000 0.984 208 Y CA -1.370 56.697 58.100 -0.054 0.000 1.058 208 Y CB 1.958 40.395 38.460 -0.037 0.000 1.220 208 Y HN 0.301 nan 8.280 nan 0.000 0.455 209 Q N 3.185 123.062 119.800 0.128 0.000 2.331 209 Q HA 0.271 4.612 4.340 0.000 0.000 0.257 209 Q C -0.225 175.919 176.000 0.240 0.000 0.957 209 Q CA -0.489 55.405 55.803 0.151 0.000 0.923 209 Q CB 0.756 29.547 28.738 0.088 0.000 1.212 209 Q HN 0.771 nan 8.270 nan 0.000 0.443 210 M N 1.990 121.774 119.600 0.307 0.000 2.534 210 M HA 0.313 4.793 4.480 0.000 0.000 0.263 210 M C 0.687 177.190 176.300 0.339 0.000 1.152 210 M CA 0.484 55.927 55.300 0.238 0.000 1.145 210 M CB 0.308 32.968 32.600 0.100 0.000 1.333 210 M HN 0.577 nan 8.290 nan 0.000 0.477 211 G N 0.489 109.571 108.800 0.469 0.000 2.733 211 G HA2 0.760 4.721 3.960 0.000 0.000 0.288 211 G HA3 0.760 4.721 3.960 0.000 0.000 0.288 211 G C -1.435 173.682 174.900 0.362 0.000 1.373 211 G CA -0.572 44.777 45.100 0.415 0.000 0.895 211 G HN 0.128 nan 8.290 nan 0.000 0.479 212 I N 0.534 121.275 120.570 0.285 0.000 2.466 212 I HA 0.249 4.419 4.170 0.000 0.000 0.289 212 I C -0.028 176.224 176.117 0.226 0.000 1.026 212 I CA -1.032 60.426 61.300 0.263 0.000 1.078 212 I CB 2.360 40.475 38.000 0.192 0.000 1.249 212 I HN 0.126 nan 8.210 nan 0.000 0.429 213 V N 5.032 125.085 119.914 0.232 0.000 2.509 213 V HA -0.062 4.058 4.120 0.000 0.000 0.297 213 V C 0.932 177.028 176.094 0.003 0.000 1.014 213 V CA 0.887 63.175 62.300 -0.020 0.000 1.127 213 V CB 0.828 32.692 31.823 0.068 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 5.217 120.851 115.700 -0.110 0.000 2.979 214 S HA 0.330 4.801 4.470 0.000 0.000 0.243 214 S C 0.007 174.790 174.600 0.305 0.000 1.036 214 S CA 0.090 58.401 58.200 0.184 0.000 0.846 214 S CB 0.475 63.804 63.200 0.216 0.000 0.806 214 S HN 0.883 nan 8.310 nan 0.000 0.568 215 W N -0.606 120.659 121.300 -0.059 0.000 2.895 215 W HA 0.607 5.267 4.660 0.001 0.000 0.377 215 W C -0.394 176.126 176.519 0.001 0.000 1.191 215 W CA -0.483 56.828 57.345 -0.056 0.000 1.179 215 W CB 0.218 29.617 29.460 -0.102 0.000 1.469 215 W HN 0.448 nan 8.180 nan 0.000 0.577 216 G N 0.095 109.148 108.800 0.423 0.000 2.490 216 G HA2 0.532 4.492 3.960 0.000 0.000 0.308 216 G HA3 0.532 4.492 3.960 0.000 0.000 0.308 216 G C -1.990 173.112 174.900 0.337 0.000 1.286 216 G CA -0.764 44.514 45.100 0.296 0.000 0.825 216 G HN 0.537 nan 8.290 nan 0.000 0.479 220 c N 0.674 119.297 118.600 0.038 0.000 3.370 220 c HA 0.790 5.360 4.570 0.000 0.000 0.190 220 c C 0.134 174.239 174.090 0.026 0.000 1.647 220 c CA -0.534 55.819 56.329 0.039 0.000 1.277 220 c CB -1.348 41.189 42.510 0.045 0.000 2.037 220 c HN 0.621 nan 8.230 nan 0.000 0.537 221 R N 0.530 121.011 120.500 -0.032 0.000 3.964 221 R HA 0.100 4.440 4.340 0.000 0.000 0.244 221 R C -2.071 174.171 176.300 -0.097 0.000 1.004 221 R CA -0.650 55.424 56.100 -0.044 0.000 1.148 221 R CB 0.681 30.965 30.300 -0.027 0.000 1.234 221 R HN 0.233 nan 8.270 nan 0.000 0.567 222 D N 0.534 120.890 120.400 -0.073 0.000 2.472 222 D HA 0.193 4.833 4.640 0.000 0.000 0.237 222 D C 1.480 177.699 176.300 -0.136 0.000 1.141 222 D CA 2.297 56.241 54.000 -0.095 0.000 0.875 222 D CB 0.758 41.534 40.800 -0.040 0.000 1.192 222 D HN 0.758 nan 8.370 nan 0.000 0.450 223 G N 1.069 109.741 108.800 -0.213 0.000 2.212 223 G HA2 -0.264 3.696 3.960 0.000 0.000 0.266 223 G HA3 -0.264 3.696 3.960 0.000 0.000 0.266 223 G C 0.450 175.143 174.900 -0.345 0.000 0.978 223 G CA 0.408 45.396 45.100 -0.187 0.000 0.632 223 G HN 0.412 nan 8.290 nan 0.000 0.537 224 K N -0.491 119.607 120.400 -0.503 0.000 2.221 224 K HA 0.865 5.185 4.320 0.000 0.000 0.243 224 K C -0.652 175.464 176.600 -0.806 0.000 0.968 224 K CA -0.784 55.276 56.287 -0.378 0.000 0.846 224 K CB 1.182 33.617 32.500 -0.109 0.000 1.141 224 K HN 0.112 nan 8.250 nan 0.000 0.434 225 F N -1.097 118.899 119.950 0.078 0.000 2.591 225 F HA 0.386 4.913 4.527 0.000 0.000 0.309 225 F C 0.814 176.557 175.800 -0.095 0.000 1.098 225 F CA -1.105 56.872 58.000 -0.039 0.000 0.937 225 F CB 1.909 40.807 39.000 -0.170 0.000 1.250 225 F HN 0.521 nan 8.300 nan 0.000 0.447 226 G N 1.306 110.145 108.800 0.064 0.000 2.432 226 G HA2 0.448 4.408 3.960 0.000 0.000 0.257 226 G HA3 0.448 4.408 3.960 0.000 0.000 0.257 226 G C -1.373 173.263 174.900 -0.440 0.000 1.238 226 G CA -0.070 44.961 45.100 -0.115 0.000 0.838 226 G HN 0.341 nan 8.290 nan 0.000 0.547 227 F N 0.200 119.628 119.950 -0.870 0.000 2.458 227 F HA 0.594 5.121 4.527 0.000 0.000 0.330 227 F C -0.358 174.761 175.800 -1.136 0.000 1.082 227 F CA -0.381 56.998 58.000 -1.034 0.000 0.995 227 F CB 2.033 39.923 39.000 -1.849 0.000 1.170 227 F HN 0.331 nan 8.300 nan 0.000 0.478 228 Y N -0.409 119.487 120.300 -0.673 0.000 2.512 228 Y HA 0.427 4.978 4.550 0.000 0.000 0.348 228 Y C 0.068 175.665 175.900 -0.504 0.000 0.990 228 Y CA -1.458 56.244 58.100 -0.663 0.000 1.033 228 Y CB 1.553 39.301 38.460 -1.186 0.000 1.259 228 Y HN 0.390 nan 8.280 nan 0.000 0.461 229 T N 2.188 116.718 114.554 -0.041 0.000 2.870 229 T HA -0.011 4.339 4.350 0.000 0.000 0.300 229 T C -0.235 174.579 174.700 0.190 0.000 0.989 229 T CA -0.183 61.977 62.100 0.101 0.000 1.139 229 T CB -0.074 68.882 68.868 0.147 0.000 0.920 229 T HN 0.465 nan 8.240 nan 0.000 0.537 230 H N 4.318 123.507 119.070 0.199 0.000 3.157 230 H HA 0.153 4.709 4.556 0.001 0.000 0.260 230 H C 1.062 176.546 175.328 0.261 0.000 1.232 230 H CA -0.483 55.780 56.048 0.358 0.000 1.488 230 H CB -0.096 29.851 29.762 0.309 0.000 1.548 230 H HN 0.394 nan 8.280 nan 0.000 0.487 231 V N 5.874 126.047 119.914 0.432 0.000 2.252 231 V HA -0.313 3.807 4.120 0.000 0.000 0.249 231 V C 2.218 178.524 176.094 0.353 0.000 1.056 231 V CA 2.030 64.537 62.300 0.345 0.000 1.022 231 V CB -0.896 31.105 31.823 0.297 0.000 0.641 231 V HN 0.595 nan 8.190 nan 0.000 0.445 232 F N 0.875 121.026 119.950 0.334 0.000 2.161 232 F HA -0.157 4.370 4.527 0.000 0.000 0.300 232 F C 2.594 178.502 175.800 0.180 0.000 1.089 232 F CA 1.661 59.808 58.000 0.245 0.000 1.282 232 F CB -0.342 38.792 39.000 0.224 0.000 1.010 232 F HN -0.074 nan 8.300 nan 0.000 0.485 233 R N -0.244 120.307 120.500 0.085 0.000 2.200 233 R HA -0.114 4.226 4.340 0.000 0.000 0.234 233 R C 1.068 177.283 176.300 -0.142 0.000 1.127 233 R CA 0.862 56.828 56.100 -0.224 0.000 0.989 233 R CB -0.377 29.689 30.300 -0.389 0.000 0.869 233 R HN 0.266 nan 8.270 nan 0.000 0.459 234 L N 0.156 121.370 121.223 -0.016 0.000 2.818 234 L HA 0.138 4.478 4.340 0.000 0.000 0.243 234 L C 1.684 178.625 176.870 0.118 0.000 1.185 234 L CA 0.318 55.206 54.840 0.082 0.000 0.988 234 L CB 0.096 42.242 42.059 0.146 0.000 1.292 234 L HN -0.190 nan 8.230 nan 0.000 0.519 235 K N 0.582 120.943 120.400 -0.065 0.000 2.152 235 K HA -0.177 4.143 4.320 0.000 0.000 0.206 235 K C 1.630 178.206 176.600 -0.041 0.000 1.048 235 K CA 1.140 57.384 56.287 -0.071 0.000 0.933 235 K CB 0.339 32.692 32.500 -0.245 0.000 0.721 235 K HN 0.284 nan 8.250 nan 0.000 0.447 236 K N -0.816 119.561 120.400 -0.039 0.000 2.057 236 K HA -0.180 4.140 4.320 0.000 0.000 0.207 236 K C 1.732 178.359 176.600 0.045 0.000 1.049 236 K CA 1.485 57.767 56.287 -0.009 0.000 0.931 236 K CB -0.506 31.995 32.500 0.002 0.000 0.714 236 K HN 0.248 nan 8.250 nan 0.000 0.440 237 W N 1.496 122.764 121.300 -0.053 0.000 2.409 237 W HA -0.000 4.660 4.660 0.000 0.000 0.299 237 W C 1.492 177.934 176.519 -0.128 0.000 1.203 237 W CA 1.092 58.388 57.345 -0.082 0.000 1.298 237 W CB -0.125 29.315 29.460 -0.034 0.000 1.127 237 W HN -0.089 nan 8.180 nan 0.000 0.528 238 I N 0.710 121.259 120.570 -0.036 0.000 2.151 238 I HA -0.410 3.761 4.170 0.000 0.000 0.243 238 I C 2.532 178.352 176.117 -0.494 0.000 1.080 238 I CA 1.940 63.033 61.300 -0.345 0.000 1.339 238 I CB -0.807 37.150 38.000 -0.072 0.000 1.039 238 I HN 0.116 nan 8.210 nan 0.000 0.409 239 Q N 0.461 120.080 119.800 -0.302 0.000 2.084 239 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 239 Q C 2.227 178.014 176.000 -0.356 0.000 0.978 239 Q CA 1.712 57.342 55.803 -0.288 0.000 0.844 239 Q CB -0.040 28.602 28.738 -0.160 0.000 0.898 239 Q HN 0.312 nan 8.270 nan 0.000 0.426 240 K N -0.151 120.040 120.400 -0.349 0.000 2.001 240 K HA -0.194 4.126 4.320 0.000 0.000 0.214 240 K C 2.042 178.347 176.600 -0.493 0.000 1.050 240 K CA 1.686 57.768 56.287 -0.342 0.000 0.934 240 K CB -0.406 31.928 32.500 -0.276 0.000 0.718 240 K HN 0.229 nan 8.250 nan 0.000 0.443 241 V N 0.591 120.040 119.914 -0.776 0.000 2.407 241 V HA -0.198 3.922 4.120 0.000 0.000 0.248 241 V C 1.935 177.513 176.094 -0.861 0.000 1.055 241 V CA 1.495 63.265 62.300 -0.883 0.000 1.049 241 V CB -0.388 30.697 31.823 -1.229 0.000 0.662 241 V HN 0.268 nan 8.190 nan 0.000 0.455 242 I N 0.619 120.631 120.570 -0.929 0.000 2.113 242 I HA -0.054 4.116 4.170 0.000 0.000 0.238 242 I C 0.725 176.603 176.117 -0.399 0.000 1.070 242 I CA 1.315 62.090 61.300 -0.876 0.000 1.332 242 I CB -1.102 36.399 38.000 -0.832 0.000 1.044 242 I HN 0.398 nan 8.210 nan 0.000 0.402 243 D N 2.183 122.387 120.400 -0.328 0.000 2.428 243 D HA 0.234 4.874 4.640 0.000 0.000 0.221 243 D C 0.717 176.889 176.300 -0.213 0.000 1.123 243 D CA 0.003 53.885 54.000 -0.197 0.000 0.869 243 D CB 2.032 42.746 40.800 -0.143 0.000 1.032 243 D HN 0.194 nan 8.370 nan 0.000 0.506 244 Q N 1.022 120.682 119.800 -0.232 0.000 3.081 244 Q HA 0.382 4.723 4.340 0.000 0.000 0.207 244 Q C 0.069 175.982 176.000 -0.145 0.000 1.170 244 Q CA -0.313 55.316 55.803 -0.289 0.000 0.327 244 Q CB 0.231 28.601 28.738 -0.613 0.000 5.799 244 Q HN 0.402 nan 8.270 nan 0.000 0.306 245 F N 0.000 119.946 119.950 -0.007 0.000 2.286 245 F HA 0.000 4.527 4.527 0.001 0.000 0.279 245 F CA 0.000 58.003 58.000 0.005 0.000 1.383 245 F CB 0.000 39.006 39.000 0.010 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574