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 3fij_1_H DATA FIRST_RESID 3 DATA SEQUENCE LKPVIGITGX XXXXXXXXXX XXXXXXXQQR YVDAIQKVGG FPIALPIDDP DATA SEQUENCE STAVQAISLV DGLLLTGGQD ITPQLYLEEP SQEIGAYFPP RDSYEIALVR DATA SEQUENCE AALDAGKPIF AICRGXQLVN VALGGTLYQD ISQVETKALQ HLQRVDEQLG DATA SEQUENCE SHTIDIEPTS ELAKHHPNKK LVNSLHHQFI KKLAPSFKVT ARTADGXIEA DATA SEQUENCE VEGDNLPSWY LGVQWHPELX FQTDPESEQL FQALVDESKK T 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.854 176.870 -0.026 0.000 1.165 3 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 3 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 4 K N 0.773 121.171 120.400 -0.005 0.000 2.505 4 K HA 0.145 4.464 4.320 -0.001 0.000 0.272 4 K C -2.227 174.405 176.600 0.054 0.000 0.963 4 K CA -1.102 55.205 56.287 0.032 0.000 0.932 4 K CB -0.648 31.893 32.500 0.068 0.000 0.924 4 K HN 0.208 nan 8.250 nan 0.000 0.520 5 P HA -0.000 nan 4.420 nan 0.000 0.267 5 P C -0.842 176.526 177.300 0.114 0.000 1.209 5 P CA -0.191 62.944 63.100 0.058 0.000 0.763 5 P CB 0.559 32.274 31.700 0.026 0.000 0.816 6 V N 6.134 126.121 119.914 0.121 0.000 2.389 6 V HA 0.124 4.243 4.120 -0.001 0.000 0.264 6 V C 0.457 176.617 176.094 0.111 0.000 1.049 6 V CA -0.057 62.350 62.300 0.178 0.000 0.932 6 V CB 0.057 31.987 31.823 0.178 0.000 1.011 6 V HN 0.387 nan 8.190 nan 0.000 0.475 7 I N 4.881 125.503 120.570 0.087 0.000 2.312 7 I HA 0.380 4.549 4.170 -0.001 0.000 0.290 7 I C 0.942 177.083 176.117 0.041 0.000 1.008 7 I CA -0.005 61.331 61.300 0.061 0.000 1.226 7 I CB 1.212 39.250 38.000 0.064 0.000 1.371 7 I HN 0.619 nan 8.210 nan 0.000 0.468 8 G N 7.496 116.325 108.800 0.048 0.000 2.349 8 G HA2 0.552 4.511 3.960 -0.001 0.000 0.281 8 G HA3 0.552 4.511 3.960 -0.001 0.000 0.281 8 G C -0.251 174.662 174.900 0.022 0.000 1.182 8 G CA -0.358 44.764 45.100 0.036 0.000 0.899 8 G HN 0.548 nan 8.290 nan 0.000 0.455 9 I N 2.014 122.586 120.570 0.003 0.000 2.339 9 I HA 0.185 4.354 4.170 -0.001 0.000 0.290 9 I C 0.840 176.937 176.117 -0.033 0.000 0.994 9 I CA -0.531 60.751 61.300 -0.030 0.000 1.191 9 I CB 1.873 39.853 38.000 -0.034 0.000 1.343 9 I HN 0.366 nan 8.210 nan 0.000 0.458 10 T N 4.237 118.755 114.554 -0.059 0.000 2.868 10 T HA 0.655 5.004 4.350 -0.001 0.000 0.292 10 T C 0.112 174.785 174.700 -0.045 0.000 1.028 10 T CA 0.061 62.149 62.100 -0.020 0.000 1.059 10 T CB 0.928 69.780 68.868 -0.027 0.000 0.991 10 T HN 0.920 nan 8.240 nan 0.000 0.531 31 Q N 2.016 121.903 119.800 0.146 0.000 2.124 31 Q HA 0.003 4.342 4.340 -0.001 0.000 0.202 31 Q C 1.822 177.859 176.000 0.062 0.000 0.977 31 Q CA 2.084 57.937 55.803 0.083 0.000 0.850 31 Q CB 0.118 28.882 28.738 0.044 0.000 0.901 31 Q HN 0.367 nan 8.270 nan 0.000 0.429 32 R N -1.314 119.191 120.500 0.009 0.000 2.148 32 R HA -0.062 4.277 4.340 -0.001 0.000 0.227 32 R C 1.713 177.996 176.300 -0.029 0.000 1.103 32 R CA 1.255 57.342 56.100 -0.021 0.000 0.983 32 R CB -0.284 29.947 30.300 -0.114 0.000 0.874 32 R HN 0.439 nan 8.270 nan 0.000 0.451 33 Y N -0.878 119.457 120.300 0.057 0.000 2.200 33 Y HA -0.212 4.337 4.550 -0.001 0.000 0.290 33 Y C 2.256 178.103 175.900 -0.087 0.000 1.137 33 Y CA 1.278 59.381 58.100 0.005 0.000 1.163 33 Y CB -0.465 38.034 38.460 0.065 0.000 0.988 33 Y HN -0.019 nan 8.280 nan 0.000 0.518 34 V N -1.538 118.445 119.914 0.115 0.000 2.427 34 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 34 V C 1.591 177.653 176.094 -0.053 0.000 1.051 34 V CA 2.221 64.525 62.300 0.007 0.000 1.048 34 V CB -0.473 31.350 31.823 -0.000 0.000 0.666 34 V HN 0.271 nan 8.190 nan 0.000 0.456 35 D N 1.359 121.751 120.400 -0.014 0.000 2.117 35 D HA -0.076 4.563 4.640 -0.001 0.000 0.197 35 D C 2.368 178.558 176.300 -0.183 0.000 0.987 35 D CA 1.912 55.928 54.000 0.026 0.000 0.829 35 D CB -0.301 40.615 40.800 0.194 0.000 0.961 35 D HN 0.617 nan 8.370 nan 0.000 0.460 36 A N 1.084 123.570 122.820 -0.557 0.000 1.877 36 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 36 A C 2.391 179.444 177.584 -0.886 0.000 1.186 36 A CA 0.954 52.048 52.037 -1.571 0.000 0.620 36 A CB -0.752 16.848 19.000 -2.334 0.000 0.822 36 A HN 0.171 nan 8.150 nan 0.000 0.443 37 I N -0.768 119.527 120.570 -0.459 0.000 2.315 37 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 37 I C 2.785 178.823 176.117 -0.133 0.000 1.117 37 I CA 1.375 62.572 61.300 -0.172 0.000 1.404 37 I CB -0.360 37.617 38.000 -0.038 0.000 1.071 37 I HN 0.458 nan 8.210 nan 0.000 0.419 38 Q N 0.427 120.147 119.800 -0.133 0.000 2.119 38 Q HA -0.237 4.102 4.340 -0.001 0.000 0.201 38 Q C 2.185 178.151 176.000 -0.055 0.000 0.972 38 Q CA 1.287 57.050 55.803 -0.066 0.000 0.847 38 Q CB -0.075 28.638 28.738 -0.043 0.000 0.903 38 Q HN 0.354 nan 8.270 nan 0.000 0.433 39 K N 0.341 120.679 120.400 -0.104 0.000 2.288 39 K HA -0.063 4.256 4.320 -0.001 0.000 0.201 39 K C 1.419 177.984 176.600 -0.058 0.000 1.048 39 K CA 0.620 56.874 56.287 -0.056 0.000 0.956 39 K CB 0.329 32.811 32.500 -0.031 0.000 0.746 39 K HN 0.030 nan 8.250 nan 0.000 0.461 40 V N 0.033 119.887 119.914 -0.099 0.000 3.623 40 V HA 0.073 4.193 4.120 -0.001 0.000 0.271 40 V C 1.126 177.209 176.094 -0.019 0.000 1.248 40 V CA 1.005 63.274 62.300 -0.052 0.000 1.156 40 V CB 0.342 32.137 31.823 -0.047 0.000 0.870 40 V HN 0.662 nan 8.190 nan 0.000 0.453 41 G N -0.340 108.454 108.800 -0.010 0.000 2.159 41 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.227 41 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.227 41 G C 0.460 175.380 174.900 0.035 0.000 0.986 41 G CA -0.162 44.946 45.100 0.014 0.000 0.651 41 G HN 0.901 nan 8.290 nan 0.000 0.523 42 G N -0.683 108.136 108.800 0.032 0.000 2.462 42 G HA2 0.629 4.588 3.960 -0.001 0.000 0.319 42 G HA3 0.629 4.588 3.960 -0.001 0.000 0.319 42 G C -0.704 174.263 174.900 0.111 0.000 1.171 42 G CA -0.819 44.321 45.100 0.066 0.000 0.920 42 G HN 0.770 nan 8.290 nan 0.000 0.499 43 F N 3.369 123.323 119.950 0.006 0.000 2.308 43 F HA 0.484 5.011 4.527 -0.001 0.000 0.370 43 F C -1.939 173.873 175.800 0.019 0.000 1.100 43 F CA -2.981 55.025 58.000 0.010 0.000 1.108 43 F CB 1.808 40.813 39.000 0.009 0.000 1.293 43 F HN 0.173 nan 8.300 nan 0.000 0.478 44 P HA 0.280 nan 4.420 nan 0.000 0.277 44 P C -0.974 176.029 177.300 -0.496 0.000 1.240 44 P CA -0.202 62.682 63.100 -0.359 0.000 0.798 44 P CB 2.119 33.687 31.700 -0.221 0.000 0.979 45 I N 0.691 121.139 120.570 -0.205 0.000 2.769 45 I HA 0.436 4.605 4.170 -0.001 0.000 0.298 45 I C -0.239 175.852 176.117 -0.044 0.000 1.128 45 I CA -1.172 60.061 61.300 -0.111 0.000 1.031 45 I CB 2.015 40.021 38.000 0.010 0.000 1.235 45 I HN 0.369 nan 8.210 nan 0.000 0.423 46 A N 6.916 129.725 122.820 -0.019 0.000 2.271 46 A HA 0.739 5.058 4.320 -0.001 0.000 0.317 46 A C -0.687 176.917 177.584 0.034 0.000 1.245 46 A CA -0.494 51.546 52.037 0.005 0.000 0.857 46 A CB 0.506 19.508 19.000 0.003 0.000 1.175 46 A HN 0.628 nan 8.150 nan 0.000 0.512 47 L N 4.499 125.757 121.223 0.059 0.000 2.268 47 L HA 0.320 4.660 4.340 -0.001 0.000 0.289 47 L C -2.051 174.876 176.870 0.096 0.000 1.064 47 L CA -1.702 53.201 54.840 0.106 0.000 0.824 47 L CB 0.798 42.963 42.059 0.177 0.000 1.202 47 L HN 0.487 nan 8.230 nan 0.000 0.433 48 P HA 0.087 nan 4.420 nan 0.000 0.271 48 P C -0.289 176.924 177.300 -0.144 0.000 1.244 48 P CA -0.471 62.614 63.100 -0.025 0.000 0.793 48 P CB 0.512 32.188 31.700 -0.041 0.000 0.984 49 I N 1.649 122.128 120.570 -0.153 0.000 2.533 49 I HA 0.140 4.309 4.170 -0.001 0.000 0.284 49 I C 0.709 176.499 176.117 -0.545 0.000 1.109 49 I CA 0.860 61.972 61.300 -0.314 0.000 1.412 49 I CB -0.436 37.529 38.000 -0.058 0.000 1.396 49 I HN 0.362 nan 8.210 nan 0.000 0.543 50 D N 3.872 123.572 120.400 -1.167 0.000 2.636 50 D HA 0.198 4.837 4.640 -0.001 0.000 0.275 50 D C -1.088 174.947 176.300 -0.442 0.000 1.130 50 D CA -0.526 53.038 54.000 -0.727 0.000 1.031 50 D CB 2.145 42.575 40.800 -0.616 0.000 1.451 50 D HN 0.479 nan 8.370 nan 0.000 0.505 51 D N -0.217 120.110 120.400 -0.123 0.000 2.424 51 D HA 0.153 4.792 4.640 -0.001 0.000 0.244 51 D C -1.601 174.829 176.300 0.217 0.000 1.134 51 D CA -1.130 52.888 54.000 0.031 0.000 0.881 51 D CB 1.480 42.291 40.800 0.019 0.000 1.191 51 D HN -0.054 nan 8.370 nan 0.000 0.445 52 P HA -0.212 nan 4.420 nan 0.000 0.218 52 P C 1.143 178.513 177.300 0.116 0.000 1.146 52 P CA 1.271 64.485 63.100 0.191 0.000 0.813 52 P CB 0.014 31.763 31.700 0.082 0.000 0.778 53 S N -0.988 114.767 115.700 0.092 0.000 2.383 53 S HA -0.189 4.280 4.470 -0.001 0.000 0.229 53 S C 1.952 176.598 174.600 0.078 0.000 1.030 53 S CA 2.039 60.276 58.200 0.061 0.000 1.002 53 S CB -2.208 61.017 63.200 0.042 0.000 0.829 53 S HN 0.317 nan 8.310 nan 0.000 0.467 54 T N -0.535 114.096 114.554 0.129 0.000 3.098 54 T HA 0.331 4.680 4.350 -0.001 0.000 0.266 54 T C 1.796 176.592 174.700 0.160 0.000 1.145 54 T CA 0.792 62.977 62.100 0.142 0.000 1.092 54 T CB -0.634 68.328 68.868 0.156 0.000 0.908 54 T HN 0.559 nan 8.240 nan 0.000 0.526 55 A N 2.208 125.100 122.820 0.120 0.000 1.903 55 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 55 A C 2.714 180.282 177.584 -0.026 0.000 1.191 55 A CA 2.423 54.429 52.037 -0.051 0.000 0.638 55 A CB -1.386 17.506 19.000 -0.179 0.000 0.823 55 A HN 0.945 nan 8.150 nan 0.000 0.451 56 V N -1.983 117.928 119.914 -0.004 0.000 2.343 56 V HA -0.330 3.790 4.120 -0.001 0.000 0.247 56 V C 2.383 178.487 176.094 0.017 0.000 1.051 56 V CA 2.531 64.830 62.300 -0.000 0.000 1.036 56 V CB -1.298 30.527 31.823 0.003 0.000 0.654 56 V HN 0.682 nan 8.190 nan 0.000 0.451 57 Q N 0.550 120.371 119.800 0.035 0.000 2.124 57 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 57 Q C 2.247 178.278 176.000 0.052 0.000 0.977 57 Q CA 2.006 57.834 55.803 0.042 0.000 0.850 57 Q CB -0.378 28.389 28.738 0.050 0.000 0.901 57 Q HN 0.775 nan 8.270 nan 0.000 0.429 58 A N 0.647 123.507 122.820 0.068 0.000 1.845 58 A HA -0.181 4.138 4.320 -0.001 0.000 0.215 58 A C 1.879 179.491 177.584 0.047 0.000 1.195 58 A CA 1.385 53.471 52.037 0.081 0.000 0.616 58 A CB -0.672 18.405 19.000 0.128 0.000 0.832 58 A HN 0.425 nan 8.150 nan 0.000 0.443 59 I N 1.167 121.747 120.570 0.016 0.000 2.567 59 I HA -0.202 3.967 4.170 -0.001 0.000 0.257 59 I C 2.712 178.842 176.117 0.022 0.000 1.184 59 I CA 1.681 62.987 61.300 0.010 0.000 1.451 59 I CB -0.278 37.715 38.000 -0.012 0.000 1.089 59 I HN 0.501 nan 8.210 nan 0.000 0.441 60 S N -0.272 115.443 115.700 0.025 0.000 2.428 60 S HA -0.070 4.399 4.470 -0.001 0.000 0.230 60 S C 1.871 176.490 174.600 0.033 0.000 1.014 60 S CA 0.687 58.902 58.200 0.025 0.000 0.957 60 S CB -0.694 62.519 63.200 0.023 0.000 0.784 60 S HN 0.475 nan 8.310 nan 0.000 0.499 61 L N 1.698 122.947 121.223 0.043 0.000 2.478 61 L HA 0.222 4.561 4.340 -0.001 0.000 0.223 61 L C 0.876 177.783 176.870 0.062 0.000 1.140 61 L CA 0.094 54.966 54.840 0.053 0.000 0.842 61 L CB -0.285 41.813 42.059 0.065 0.000 0.953 61 L HN 0.432 nan 8.230 nan 0.000 0.452 62 V N -5.125 114.821 119.914 0.054 0.000 3.074 62 V HA 0.420 4.539 4.120 -0.001 0.000 0.314 62 V C -0.414 175.708 176.094 0.047 0.000 1.117 62 V CA -0.684 61.652 62.300 0.060 0.000 1.014 62 V CB 2.075 33.934 31.823 0.061 0.000 1.057 62 V HN -0.039 nan 8.190 nan 0.000 0.438 63 D N 1.169 121.598 120.400 0.049 0.000 2.392 63 D HA 0.462 5.102 4.640 -0.001 0.000 0.206 63 D C 0.647 176.968 176.300 0.035 0.000 1.046 63 D CA 1.145 55.165 54.000 0.035 0.000 0.865 63 D CB 0.824 41.641 40.800 0.027 0.000 0.969 63 D HN 1.063 nan 8.370 nan 0.000 0.509 64 G N 0.122 108.951 108.800 0.048 0.000 2.696 64 G HA2 0.554 4.514 3.960 -0.001 0.000 0.295 64 G HA3 0.554 4.514 3.960 -0.001 0.000 0.295 64 G C -2.079 172.867 174.900 0.075 0.000 1.398 64 G CA -0.614 44.522 45.100 0.061 0.000 0.920 64 G HN 0.024 nan 8.290 nan 0.000 0.492 65 L N 0.816 122.098 121.223 0.099 0.000 2.365 65 L HA 0.860 5.199 4.340 -0.001 0.000 0.273 65 L C -1.404 175.535 176.870 0.115 0.000 1.000 65 L CA -1.075 53.816 54.840 0.084 0.000 0.819 65 L CB 1.940 44.035 42.059 0.060 0.000 1.284 65 L HN 0.468 nan 8.230 nan 0.000 0.418 66 L N 5.789 127.051 121.223 0.066 0.000 2.377 66 L HA 0.543 4.882 4.340 -0.001 0.000 0.270 66 L C -1.402 175.419 176.870 -0.082 0.000 0.991 66 L CA -0.156 54.705 54.840 0.035 0.000 0.851 66 L CB 1.213 43.317 42.059 0.075 0.000 1.218 66 L HN 0.548 nan 8.230 nan 0.000 0.420 67 L N 4.529 125.688 121.223 -0.106 0.000 2.319 67 L HA 0.501 4.840 4.340 -0.001 0.000 0.280 67 L C 0.739 177.442 176.870 -0.278 0.000 1.099 67 L CA -0.280 54.469 54.840 -0.151 0.000 0.828 67 L CB 1.223 43.224 42.059 -0.097 0.000 1.150 67 L HN 0.720 nan 8.230 nan 0.000 0.442 68 T N -0.153 114.202 114.554 -0.333 0.000 2.937 68 T HA 0.615 4.964 4.350 -0.001 0.000 0.283 68 T C 0.451 175.042 174.700 -0.181 0.000 1.012 68 T CA -0.511 61.298 62.100 -0.486 0.000 0.997 68 T CB 1.684 69.990 68.868 -0.936 0.000 1.136 68 T HN 0.573 nan 8.240 nan 0.000 0.551 69 G N -1.485 107.319 108.800 0.007 0.000 2.651 69 G HA2 0.575 4.534 3.960 -0.001 0.000 0.260 69 G HA3 0.575 4.534 3.960 -0.001 0.000 0.260 69 G C 0.272 175.253 174.900 0.135 0.000 1.216 69 G CA -0.172 45.007 45.100 0.131 0.000 0.913 69 G HN 1.368 nan 8.290 nan 0.000 0.535 70 G N -1.585 107.304 108.800 0.149 0.000 2.399 70 G HA2 0.337 4.296 3.960 -0.001 0.000 0.256 70 G HA3 0.337 4.296 3.960 -0.001 0.000 0.256 70 G C -0.596 174.386 174.900 0.135 0.000 1.236 70 G CA -0.692 44.485 45.100 0.129 0.000 0.914 70 G HN 0.737 nan 8.290 nan 0.000 0.482 71 Q N 0.131 120.013 119.800 0.137 0.000 2.500 71 Q HA 0.311 4.650 4.340 -0.001 0.000 0.215 71 Q C -0.459 175.653 176.000 0.187 0.000 1.062 71 Q CA -0.347 55.555 55.803 0.164 0.000 0.996 71 Q CB 0.413 29.256 28.738 0.174 0.000 1.239 71 Q HN 0.493 nan 8.270 nan 0.000 0.578 72 D N 0.213 120.754 120.400 0.236 0.000 2.360 72 D HA 0.144 4.783 4.640 -0.001 0.000 0.242 72 D C -0.281 176.140 176.300 0.202 0.000 1.184 72 D CA -0.082 54.047 54.000 0.215 0.000 0.930 72 D CB 0.489 41.453 40.800 0.273 0.000 1.161 72 D HN 0.184 nan 8.370 nan 0.000 0.447 73 I N 0.732 121.384 120.570 0.136 0.000 2.474 73 I HA -0.001 4.169 4.170 -0.001 0.000 0.287 73 I C 0.905 177.031 176.117 0.016 0.000 1.048 73 I CA -0.006 61.360 61.300 0.110 0.000 1.383 73 I CB 0.396 38.456 38.000 0.099 0.000 1.412 73 I HN 0.113 nan 8.210 nan 0.000 0.531 74 T N 9.565 124.055 114.554 -0.106 0.000 2.800 74 T HA -0.007 4.343 4.350 -0.001 0.000 0.283 74 T C -1.336 173.113 174.700 -0.418 0.000 0.999 74 T CA -0.361 61.445 62.100 -0.490 0.000 1.176 74 T CB 0.182 68.909 68.868 -0.234 0.000 0.973 74 T HN 0.529 nan 8.240 nan 0.000 0.519 75 P HA -0.137 nan 4.420 nan 0.000 0.218 75 P C 1.117 177.951 177.300 -0.777 0.000 1.149 75 P CA 1.100 63.713 63.100 -0.811 0.000 0.817 75 P CB 0.322 31.691 31.700 -0.552 0.000 0.785 76 Q N -0.301 119.233 119.800 -0.444 0.000 2.224 76 Q HA 0.002 4.341 4.340 -0.001 0.000 0.203 76 Q C 2.346 178.213 176.000 -0.222 0.000 0.970 76 Q CA 0.880 56.510 55.803 -0.288 0.000 0.865 76 Q CB -0.941 27.695 28.738 -0.170 0.000 0.922 76 Q HN 0.269 nan 8.270 nan 0.000 0.445 77 L N -0.232 120.880 121.223 -0.184 0.000 2.187 77 L HA -0.154 4.185 4.340 -0.001 0.000 0.213 77 L C 0.833 177.728 176.870 0.041 0.000 1.100 77 L CA 1.067 55.881 54.840 -0.043 0.000 0.765 77 L CB -0.335 41.734 42.059 0.017 0.000 0.904 77 L HN 0.453 nan 8.230 nan 0.000 0.437 78 Y N -3.429 116.818 120.300 -0.087 0.000 2.736 78 Y HA 0.559 5.108 4.550 -0.001 0.000 0.293 78 Y C 0.146 176.003 175.900 -0.072 0.000 1.062 78 Y CA -1.473 56.579 58.100 -0.080 0.000 1.247 78 Y CB -0.118 38.288 38.460 -0.089 0.000 1.200 78 Y HN -0.184 nan 8.280 nan 0.000 0.552 79 L N 0.993 122.137 121.223 -0.131 0.000 3.713 79 L HA -0.277 4.062 4.340 -0.001 0.000 0.499 79 L C -0.769 175.994 176.870 -0.178 0.000 1.281 79 L CA 0.732 55.495 54.840 -0.128 0.000 0.796 79 L CB -1.839 40.192 42.059 -0.048 0.000 1.535 79 L HN 0.686 nan 8.230 nan 0.000 0.851 80 E N -0.424 119.588 120.200 -0.313 0.000 2.321 80 E HA 0.400 4.749 4.350 -0.001 0.000 0.278 80 E C -0.322 176.129 176.600 -0.248 0.000 0.902 80 E CA -1.026 55.209 56.400 -0.274 0.000 0.758 80 E CB 1.905 31.390 29.700 -0.358 0.000 1.213 80 E HN 0.080 nan 8.360 nan 0.000 0.426 81 E N 2.598 122.716 120.200 -0.137 0.000 2.371 81 E HA 0.193 4.543 4.350 -0.001 0.000 0.257 81 E C -2.155 174.397 176.600 -0.080 0.000 1.134 81 E CA -1.816 54.529 56.400 -0.092 0.000 0.919 81 E CB 0.271 29.946 29.700 -0.041 0.000 1.025 81 E HN 0.257 nan 8.360 nan 0.000 0.438 82 P HA 0.009 nan 4.420 nan 0.000 0.271 82 P C -0.169 177.166 177.300 0.059 0.000 1.233 82 P CA 0.009 63.130 63.100 0.036 0.000 0.764 82 P CB 0.736 32.527 31.700 0.152 0.000 0.825 83 S N 2.528 118.270 115.700 0.069 0.000 2.592 83 S HA 0.031 4.500 4.470 -0.001 0.000 0.271 83 S C 1.550 176.211 174.600 0.101 0.000 1.326 83 S CA -0.298 57.952 58.200 0.082 0.000 1.024 83 S CB 0.314 63.574 63.200 0.099 0.000 0.921 83 S HN 0.408 nan 8.310 nan 0.000 0.527 84 Q N 0.815 120.665 119.800 0.085 0.000 2.181 84 Q HA -0.127 4.212 4.340 -0.001 0.000 0.205 84 Q C 0.965 177.023 176.000 0.096 0.000 0.980 84 Q CA 1.402 57.253 55.803 0.080 0.000 0.862 84 Q CB -0.004 28.772 28.738 0.062 0.000 0.905 84 Q HN 0.742 nan 8.270 nan 0.000 0.429 85 E N -0.010 120.263 120.200 0.121 0.000 2.451 85 E HA 0.103 4.452 4.350 -0.001 0.000 0.194 85 E C 0.251 176.987 176.600 0.228 0.000 1.027 85 E CA -0.150 56.339 56.400 0.148 0.000 0.914 85 E CB -0.165 29.626 29.700 0.151 0.000 1.054 85 E HN 0.343 nan 8.360 nan 0.000 0.461 86 I N 1.137 121.841 120.570 0.223 0.000 2.581 86 I HA 0.267 4.436 4.170 -0.001 0.000 0.288 86 I C 0.777 177.062 176.117 0.280 0.000 1.047 86 I CA -0.183 61.298 61.300 0.301 0.000 1.374 86 I CB 1.031 39.189 38.000 0.263 0.000 1.423 86 I HN 0.077 nan 8.210 nan 0.000 0.549 87 G N 4.683 113.687 108.800 0.340 0.000 2.546 87 G HA2 0.550 4.510 3.960 -0.001 0.000 0.239 87 G HA3 0.550 4.510 3.960 -0.001 0.000 0.239 87 G C -0.487 174.523 174.900 0.184 0.000 1.476 87 G CA -0.084 45.127 45.100 0.185 0.000 1.064 87 G HN 0.839 nan 8.290 nan 0.000 0.561 88 A N -1.341 121.540 122.820 0.102 0.000 2.286 88 A HA 0.742 5.061 4.320 -0.001 0.000 0.286 88 A C -0.838 176.830 177.584 0.140 0.000 1.097 88 A CA -0.289 51.746 52.037 -0.004 0.000 0.821 88 A CB 0.303 19.280 19.000 -0.040 0.000 1.076 88 A HN 1.235 nan 8.150 nan 0.000 0.490 89 Y N -2.699 117.674 120.300 0.121 0.000 2.609 89 Y HA 0.665 5.214 4.550 -0.001 0.000 0.336 89 Y C -1.311 174.741 175.900 0.253 0.000 1.129 89 Y CA -1.935 56.260 58.100 0.159 0.000 1.040 89 Y CB 1.296 39.835 38.460 0.132 0.000 1.310 89 Y HN 0.561 nan 8.280 nan 0.000 0.460 90 F N 3.966 124.053 119.950 0.229 0.000 2.646 90 F HA 0.444 4.970 4.527 -0.001 0.000 0.364 90 F C -2.119 173.774 175.800 0.155 0.000 1.137 90 F CA -2.465 55.617 58.000 0.136 0.000 1.085 90 F CB 1.972 41.017 39.000 0.075 0.000 1.331 90 F HN 0.317 nan 8.300 nan 0.000 0.472 91 P HA -0.223 nan 4.420 nan 0.000 0.216 91 P C -1.605 175.548 177.300 -0.245 0.000 1.167 91 P CA 2.258 65.309 63.100 -0.081 0.000 0.914 91 P CB -0.733 30.934 31.700 -0.054 0.000 0.793 92 P HA -0.217 nan 4.420 nan 0.000 0.216 92 P C 1.553 178.720 177.300 -0.222 0.000 1.157 92 P CA 1.861 64.685 63.100 -0.460 0.000 0.880 92 P CB -0.328 30.901 31.700 -0.784 0.000 0.791 93 R N 0.171 120.551 120.500 -0.199 0.000 2.073 93 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 93 R C 1.831 178.188 176.300 0.095 0.000 1.134 93 R CA 2.142 58.299 56.100 0.096 0.000 0.952 93 R CB -1.454 29.015 30.300 0.283 0.000 0.850 93 R HN 0.100 nan 8.270 nan 0.000 0.433 94 D N -0.290 120.144 120.400 0.057 0.000 2.097 94 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 94 D C 1.860 178.176 176.300 0.026 0.000 0.984 94 D CA 1.618 55.645 54.000 0.045 0.000 0.826 94 D CB -0.480 40.344 40.800 0.040 0.000 0.973 94 D HN 0.302 nan 8.370 nan 0.000 0.460 95 S N -0.326 115.383 115.700 0.014 0.000 2.359 95 S HA -0.248 4.221 4.470 -0.001 0.000 0.223 95 S C 2.058 176.695 174.600 0.062 0.000 1.039 95 S CA 1.089 59.300 58.200 0.019 0.000 1.042 95 S CB -0.472 62.727 63.200 -0.000 0.000 0.915 95 S HN 0.289 nan 8.310 nan 0.000 0.439 96 Y N 1.950 122.225 120.300 -0.042 0.000 2.242 96 Y HA 0.006 4.555 4.550 -0.001 0.000 0.291 96 Y C 2.280 178.169 175.900 -0.019 0.000 1.137 96 Y CA 1.956 60.040 58.100 -0.027 0.000 1.181 96 Y CB -0.392 38.056 38.460 -0.021 0.000 0.989 96 Y HN 0.400 nan 8.280 nan 0.000 0.527 97 E N -0.174 120.020 120.200 -0.009 0.000 2.150 97 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 97 E C 2.236 178.761 176.600 -0.126 0.000 0.985 97 E CA 1.344 57.686 56.400 -0.097 0.000 0.814 97 E CB -0.139 29.553 29.700 -0.014 0.000 0.752 97 E HN 0.540 nan 8.360 nan 0.000 0.466 98 I N 1.218 121.736 120.570 -0.085 0.000 2.163 98 I HA -0.223 3.946 4.170 -0.001 0.000 0.240 98 I C 2.563 178.616 176.117 -0.107 0.000 1.081 98 I CA 0.932 62.183 61.300 -0.083 0.000 1.353 98 I CB -0.357 37.612 38.000 -0.052 0.000 1.054 98 I HN 0.029 nan 8.210 nan 0.000 0.407 99 A N 0.336 123.083 122.820 -0.122 0.000 2.070 99 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 99 A C 2.143 179.611 177.584 -0.193 0.000 1.159 99 A CA 1.359 53.318 52.037 -0.131 0.000 0.656 99 A CB -0.507 18.427 19.000 -0.109 0.000 0.800 99 A HN 0.333 nan 8.150 nan 0.000 0.453 100 L N -0.302 120.756 121.223 -0.275 0.000 2.131 100 L HA -0.060 4.279 4.340 -0.001 0.000 0.206 100 L C 2.650 179.430 176.870 -0.150 0.000 1.087 100 L CA 1.813 56.485 54.840 -0.280 0.000 0.767 100 L CB -0.271 41.563 42.059 -0.374 0.000 0.917 100 L HN 0.383 nan 8.230 nan 0.000 0.441 101 V N -3.357 116.483 119.914 -0.122 0.000 2.488 101 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 101 V C 2.511 178.564 176.094 -0.069 0.000 1.046 101 V CA 1.016 63.265 62.300 -0.085 0.000 1.053 101 V CB -0.767 30.998 31.823 -0.095 0.000 0.679 101 V HN 0.320 nan 8.190 nan 0.000 0.458 102 R N 1.183 121.639 120.500 -0.073 0.000 2.073 102 R HA 0.016 4.356 4.340 -0.001 0.000 0.234 102 R C 2.582 178.854 176.300 -0.046 0.000 1.134 102 R CA 1.642 57.710 56.100 -0.054 0.000 0.952 102 R CB -0.759 29.510 30.300 -0.051 0.000 0.850 102 R HN 0.610 nan 8.270 nan 0.000 0.433 103 A N 1.144 123.930 122.820 -0.057 0.000 1.930 103 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 103 A C 2.335 179.902 177.584 -0.029 0.000 1.175 103 A CA 1.574 53.585 52.037 -0.044 0.000 0.627 103 A CB -0.515 18.451 19.000 -0.057 0.000 0.815 103 A HN 0.400 nan 8.150 nan 0.000 0.443 104 A N -0.346 122.455 122.820 -0.032 0.000 1.930 104 A HA 0.026 4.345 4.320 -0.001 0.000 0.217 104 A C 2.152 179.738 177.584 0.004 0.000 1.175 104 A CA 1.360 53.393 52.037 -0.006 0.000 0.627 104 A CB -0.493 18.508 19.000 0.001 0.000 0.815 104 A HN 0.465 nan 8.150 nan 0.000 0.443 105 L N -0.578 120.638 121.223 -0.011 0.000 2.027 105 L HA -0.164 4.176 4.340 -0.001 0.000 0.206 105 L C 2.130 178.995 176.870 -0.008 0.000 1.074 105 L CA 1.353 56.187 54.840 -0.010 0.000 0.745 105 L CB -0.666 41.376 42.059 -0.028 0.000 0.898 105 L HN 0.280 nan 8.230 nan 0.000 0.433 106 D N 0.548 120.941 120.400 -0.013 0.000 2.133 106 D HA -0.195 4.444 4.640 -0.001 0.000 0.195 106 D C 2.017 178.315 176.300 -0.003 0.000 0.997 106 D CA 1.676 55.670 54.000 -0.010 0.000 0.840 106 D CB -0.061 40.731 40.800 -0.012 0.000 0.947 106 D HN 0.327 nan 8.370 nan 0.000 0.452 107 A N -0.263 122.558 122.820 0.001 0.000 2.235 107 A HA 0.361 4.680 4.320 -0.001 0.000 0.208 107 A C 1.764 179.358 177.584 0.016 0.000 1.172 107 A CA 1.037 53.079 52.037 0.008 0.000 0.786 107 A CB -0.445 18.560 19.000 0.009 0.000 0.804 107 A HN 0.259 nan 8.150 nan 0.000 0.479 108 G N -0.220 108.591 108.800 0.018 0.000 2.203 108 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.263 108 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.263 108 G C 0.181 175.111 174.900 0.051 0.000 1.012 108 G CA 0.866 45.985 45.100 0.032 0.000 0.749 108 G HN 0.628 nan 8.290 nan 0.000 0.512 109 K N 1.256 121.687 120.400 0.052 0.000 2.185 109 K HA 0.400 4.720 4.320 -0.001 0.000 0.271 109 K C -1.875 174.795 176.600 0.118 0.000 1.013 109 K CA -1.650 54.676 56.287 0.066 0.000 0.943 109 K CB 1.178 33.708 32.500 0.049 0.000 0.998 109 K HN 0.103 nan 8.250 nan 0.000 0.468 110 P HA 0.044 nan 4.420 nan 0.000 0.268 110 P C -0.718 176.767 177.300 0.309 0.000 1.205 110 P CA 0.424 63.689 63.100 0.275 0.000 0.771 110 P CB 0.578 32.352 31.700 0.124 0.000 0.858 111 I N 3.075 123.925 120.570 0.467 0.000 2.533 111 I HA 0.342 4.511 4.170 -0.001 0.000 0.290 111 I C -0.569 175.889 176.117 0.568 0.000 1.056 111 I CA -0.841 60.712 61.300 0.421 0.000 1.057 111 I CB 1.865 40.060 38.000 0.325 0.000 1.240 111 I HN 0.194 nan 8.210 nan 0.000 0.423 112 F N 6.301 126.389 119.950 0.230 0.000 2.460 112 F HA 0.763 5.290 4.527 -0.001 0.000 0.341 112 F C -0.376 175.425 175.800 0.002 0.000 1.130 112 F CA -1.463 56.589 58.000 0.087 0.000 0.962 112 F CB 1.303 40.334 39.000 0.052 0.000 1.171 112 F HN 0.461 nan 8.300 nan 0.000 0.436 113 A N 7.609 130.428 122.820 -0.003 0.000 2.304 113 A HA 0.781 5.100 4.320 -0.001 0.000 0.323 113 A C -0.923 176.378 177.584 -0.472 0.000 1.195 113 A CA -0.563 51.365 52.037 -0.182 0.000 0.826 113 A CB 0.485 19.528 19.000 0.071 0.000 1.184 113 A HN 0.687 nan 8.150 nan 0.000 0.496 114 I N 2.251 122.534 120.570 -0.480 0.000 2.433 114 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 114 I C 0.999 176.884 176.117 -0.387 0.000 1.001 114 I CA -0.389 60.598 61.300 -0.521 0.000 1.119 114 I CB 1.373 39.091 38.000 -0.470 0.000 1.289 114 I HN 1.096 nan 8.210 nan 0.000 0.438 115 C N 4.610 123.661 119.300 -0.415 0.000 5.589 115 C HA -0.369 4.091 4.460 -0.001 0.000 0.312 115 C C 2.948 177.823 174.990 -0.193 0.000 2.311 115 C CA 2.036 60.875 59.018 -0.299 0.000 2.092 115 C CB -1.250 26.308 27.740 -0.303 0.000 3.233 115 C HN 1.079 nan 8.230 nan 0.000 0.428 116 R N 1.755 122.193 120.500 -0.103 0.000 2.117 116 R HA -0.017 4.322 4.340 -0.001 0.000 0.243 116 R C 1.232 177.477 176.300 -0.092 0.000 1.143 116 R CA 2.114 58.180 56.100 -0.057 0.000 0.968 116 R CB -1.152 29.154 30.300 0.011 0.000 0.863 116 R HN 0.955 nan 8.270 nan 0.000 0.444 120 L N 1.520 122.669 121.223 -0.123 0.000 2.017 120 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 120 L C 2.098 178.879 176.870 -0.150 0.000 1.073 120 L CA 1.478 56.255 54.840 -0.106 0.000 0.745 120 L CB -0.268 41.749 42.059 -0.071 0.000 0.894 120 L HN 0.085 nan 8.230 nan 0.000 0.432 121 V N 0.511 120.319 119.914 -0.177 0.000 2.252 121 V HA -0.395 3.725 4.120 -0.001 0.000 0.249 121 V C 2.425 178.300 176.094 -0.365 0.000 1.056 121 V CA 2.324 64.464 62.300 -0.267 0.000 1.022 121 V CB -1.011 30.609 31.823 -0.339 0.000 0.641 121 V HN 0.656 nan 8.190 nan 0.000 0.445 122 N N -0.027 118.433 118.700 -0.401 0.000 2.036 122 N HA -0.174 4.565 4.740 -0.001 0.000 0.195 122 N C 1.534 176.873 175.510 -0.285 0.000 1.037 122 N CA 1.883 54.673 53.050 -0.434 0.000 0.855 122 N CB -0.303 37.974 38.487 -0.349 0.000 1.033 122 N HN 0.270 nan 8.380 nan 0.000 0.423 123 V N 0.475 120.254 119.914 -0.225 0.000 2.594 123 V HA -0.147 3.972 4.120 -0.001 0.000 0.253 123 V C 2.259 178.297 176.094 -0.094 0.000 1.069 123 V CA 1.650 63.861 62.300 -0.148 0.000 1.082 123 V CB -1.081 30.684 31.823 -0.097 0.000 0.680 123 V HN 0.481 nan 8.190 nan 0.000 0.469 124 A N -0.361 122.389 122.820 -0.117 0.000 1.930 124 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 124 A C 1.705 179.250 177.584 -0.065 0.000 1.175 124 A CA 1.273 53.259 52.037 -0.085 0.000 0.627 124 A CB -0.264 18.675 19.000 -0.101 0.000 0.815 124 A HN 0.404 nan 8.150 nan 0.000 0.443 125 L N -0.585 120.589 121.223 -0.080 0.000 2.783 125 L HA 0.288 4.627 4.340 -0.001 0.000 0.236 125 L C 1.374 178.236 176.870 -0.013 0.000 1.225 125 L CA 1.039 55.873 54.840 -0.010 0.000 1.026 125 L CB -1.010 41.117 42.059 0.114 0.000 1.314 125 L HN 0.651 nan 8.230 nan 0.000 0.489 126 G N -0.521 108.257 108.800 -0.037 0.000 2.132 126 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.228 126 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.228 126 G C 0.616 175.488 174.900 -0.047 0.000 1.000 126 G CA 0.059 45.144 45.100 -0.026 0.000 0.693 126 G HN 0.608 nan 8.290 nan 0.000 0.515 127 G N -1.003 107.737 108.800 -0.100 0.000 2.511 127 G HA2 0.903 4.863 3.960 -0.001 0.000 0.316 127 G HA3 0.903 4.863 3.960 -0.001 0.000 0.316 127 G C 0.238 175.024 174.900 -0.190 0.000 1.210 127 G CA 0.640 45.658 45.100 -0.136 0.000 0.969 127 G HN 1.283 nan 8.290 nan 0.000 0.492 128 T N -2.500 111.907 114.554 -0.245 0.000 2.883 128 T HA 0.787 5.136 4.350 -0.001 0.000 0.284 128 T C -0.390 173.984 174.700 -0.543 0.000 1.041 128 T CA -0.811 61.041 62.100 -0.414 0.000 1.007 128 T CB 1.510 70.266 68.868 -0.187 0.000 1.220 128 T HN 0.406 nan 8.240 nan 0.000 0.552 129 L N -0.521 120.252 121.223 -0.749 0.000 2.359 129 L HA 0.527 4.866 4.340 -0.001 0.000 0.256 129 L C -1.306 175.439 176.870 -0.208 0.000 1.026 129 L CA -1.436 53.136 54.840 -0.447 0.000 0.828 129 L CB 1.915 43.675 42.059 -0.499 0.000 1.406 129 L HN 0.685 nan 8.230 nan 0.000 0.413 130 Y N 0.546 120.847 120.300 0.002 0.000 2.316 130 Y HA 0.125 4.674 4.550 -0.001 0.000 0.331 130 Y C 1.225 177.176 175.900 0.086 0.000 1.083 130 Y CA 0.115 58.262 58.100 0.078 0.000 1.206 130 Y CB 1.302 39.836 38.460 0.124 0.000 1.195 130 Y HN 0.560 nan 8.280 nan 0.000 0.497 131 Q N 1.130 121.080 119.800 0.250 0.000 2.369 131 Q HA -0.064 4.276 4.340 -0.001 0.000 0.206 131 Q C -0.441 175.618 176.000 0.098 0.000 0.963 131 Q CA 1.002 56.910 55.803 0.175 0.000 0.894 131 Q CB 0.339 29.186 28.738 0.182 0.000 0.965 131 Q HN 0.671 nan 8.270 nan 0.000 0.475 132 D N -2.053 118.447 120.400 0.167 0.000 2.706 132 D HA 0.042 4.681 4.640 -0.001 0.000 0.227 132 D C -0.193 176.256 176.300 0.247 0.000 1.233 132 D CA -0.461 53.648 54.000 0.181 0.000 0.768 132 D CB 0.663 41.628 40.800 0.275 0.000 1.490 132 D HN -0.052 nan 8.370 nan 0.000 0.458 133 I N 2.092 122.858 120.570 0.328 0.000 2.399 133 I HA -0.233 3.937 4.170 -0.001 0.000 0.254 133 I C 1.599 177.777 176.117 0.101 0.000 1.146 133 I CA 2.114 63.606 61.300 0.320 0.000 1.412 133 I CB 0.068 38.308 38.000 0.401 0.000 1.076 133 I HN 0.478 nan 8.210 nan 0.000 0.432 134 S N -0.448 115.326 115.700 0.123 0.000 2.481 134 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 134 S C 1.701 176.332 174.600 0.051 0.000 0.996 134 S CA 0.693 58.937 58.200 0.073 0.000 0.942 134 S CB -0.301 62.952 63.200 0.087 0.000 0.768 134 S HN 0.644 nan 8.310 nan 0.000 0.520 135 Q N 0.691 120.535 119.800 0.073 0.000 2.424 135 Q HA 0.228 4.567 4.340 -0.001 0.000 0.204 135 Q C -0.185 175.836 176.000 0.036 0.000 0.933 135 Q CA 0.036 55.900 55.803 0.101 0.000 0.929 135 Q CB 0.173 29.035 28.738 0.206 0.000 1.037 135 Q HN 0.415 nan 8.270 nan 0.000 0.511 136 V N 3.529 123.327 119.914 -0.193 0.000 2.585 136 V HA -0.087 4.033 4.120 -0.001 0.000 0.296 136 V C 1.521 177.513 176.094 -0.170 0.000 1.035 136 V CA 0.099 62.141 62.300 -0.431 0.000 1.084 136 V CB 0.874 32.279 31.823 -0.697 0.000 0.953 136 V HN 0.390 nan 8.190 nan 0.000 0.483 137 E N 3.183 123.333 120.200 -0.083 0.000 2.209 137 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 137 E C 0.752 177.321 176.600 -0.051 0.000 0.993 137 E CA 1.183 57.567 56.400 -0.027 0.000 0.819 137 E CB -0.525 29.184 29.700 0.016 0.000 0.745 137 E HN 0.751 nan 8.360 nan 0.000 0.477 138 T N -0.783 113.714 114.554 -0.094 0.000 2.855 138 T HA 0.372 4.722 4.350 -0.001 0.000 0.281 138 T C -0.172 174.467 174.700 -0.101 0.000 1.007 138 T CA -1.045 61.007 62.100 -0.079 0.000 1.009 138 T CB 2.524 71.348 68.868 -0.074 0.000 0.983 138 T HN -0.031 nan 8.240 nan 0.000 0.455 139 K N 1.853 122.215 120.400 -0.064 0.000 2.430 139 K HA 0.365 4.685 4.320 -0.001 0.000 0.280 139 K C 0.394 176.958 176.600 -0.060 0.000 1.063 139 K CA -0.367 55.888 56.287 -0.053 0.000 1.071 139 K CB -0.143 32.342 32.500 -0.025 0.000 0.899 139 K HN 0.818 nan 8.250 nan 0.000 0.473 140 A N 4.787 127.563 122.820 -0.072 0.000 2.287 140 A HA 0.348 4.667 4.320 -0.001 0.000 0.273 140 A C 0.051 177.663 177.584 0.046 0.000 1.091 140 A CA -0.645 51.367 52.037 -0.043 0.000 0.817 140 A CB 0.393 19.328 19.000 -0.108 0.000 1.069 140 A HN 0.791 nan 8.150 nan 0.000 0.492 141 L N -0.077 121.201 121.223 0.091 0.000 2.479 141 L HA 0.247 4.586 4.340 -0.001 0.000 0.249 141 L C 1.060 177.974 176.870 0.073 0.000 1.178 141 L CA -0.354 54.511 54.840 0.043 0.000 0.811 141 L CB 0.385 42.431 42.059 -0.022 0.000 1.187 141 L HN 0.866 nan 8.230 nan 0.000 0.480 142 Q N 0.139 119.942 119.800 0.005 0.000 2.297 142 Q HA -0.004 4.336 4.340 -0.001 0.000 0.267 142 Q C -0.119 175.844 176.000 -0.063 0.000 1.006 142 Q CA 0.095 55.908 55.803 0.015 0.000 0.896 142 Q CB 0.464 29.197 28.738 -0.008 0.000 1.186 142 Q HN 0.512 nan 8.270 nan 0.000 0.392 143 H N 3.953 123.067 119.070 0.074 0.000 2.893 143 H HA 0.188 4.743 4.556 -0.001 0.000 0.270 143 H C -0.530 174.680 175.328 -0.196 0.000 1.095 143 H CA 0.061 56.082 56.048 -0.044 0.000 1.186 143 H CB 0.878 30.485 29.762 -0.259 0.000 1.562 143 H HN 0.509 nan 8.280 nan 0.000 0.536 144 L N 3.665 124.882 121.223 -0.010 0.000 2.599 144 L HA 0.169 4.509 4.340 -0.001 0.000 0.241 144 L C 0.340 177.200 176.870 -0.017 0.000 1.207 144 L CA -0.462 54.370 54.840 -0.013 0.000 0.987 144 L CB 0.504 42.567 42.059 0.007 0.000 1.318 144 L HN 0.213 nan 8.230 nan 0.000 0.458 145 Q N 1.247 121.027 119.800 -0.034 0.000 2.349 145 Q HA 0.019 4.358 4.340 -0.001 0.000 0.287 145 Q C 0.025 176.002 176.000 -0.038 0.000 1.044 145 Q CA 0.219 55.992 55.803 -0.050 0.000 0.918 145 Q CB 0.918 29.606 28.738 -0.083 0.000 1.242 145 Q HN 0.483 nan 8.270 nan 0.000 0.405 146 R N 1.895 122.373 120.500 -0.036 0.000 2.362 146 R HA 0.204 4.543 4.340 -0.001 0.000 0.227 146 R C -0.229 176.050 176.300 -0.035 0.000 0.905 146 R CA -0.166 55.916 56.100 -0.031 0.000 1.067 146 R CB 0.734 31.019 30.300 -0.024 0.000 1.078 146 R HN 0.462 nan 8.270 nan 0.000 0.516 147 V N 1.274 121.162 119.914 -0.043 0.000 3.003 147 V HA -0.020 4.099 4.120 -0.001 0.000 0.305 147 V C 0.473 176.541 176.094 -0.043 0.000 1.078 147 V CA -0.862 61.411 62.300 -0.044 0.000 1.083 147 V CB 0.897 32.687 31.823 -0.054 0.000 1.039 147 V HN 0.136 nan 8.190 nan 0.000 0.481 148 D N 2.121 122.497 120.400 -0.040 0.000 2.581 148 D HA -0.096 4.543 4.640 -0.001 0.000 0.238 148 D C 1.505 177.780 176.300 -0.042 0.000 1.145 148 D CA 0.503 54.479 54.000 -0.040 0.000 0.866 148 D CB 0.707 41.484 40.800 -0.038 0.000 1.151 148 D HN 0.834 nan 8.370 nan 0.000 0.500 149 E N 2.435 122.609 120.200 -0.044 0.000 2.273 149 E HA -0.313 4.036 4.350 -0.001 0.000 0.198 149 E C 1.063 177.648 176.600 -0.025 0.000 1.002 149 E CA 1.146 57.520 56.400 -0.043 0.000 0.828 149 E CB -0.196 29.466 29.700 -0.063 0.000 0.747 149 E HN 0.666 nan 8.360 nan 0.000 0.491 150 Q N 0.065 119.846 119.800 -0.031 0.000 2.331 150 Q HA 0.069 4.409 4.340 -0.001 0.000 0.203 150 Q C 0.071 176.062 176.000 -0.015 0.000 0.944 150 Q CA 0.207 55.995 55.803 -0.024 0.000 0.892 150 Q CB 0.178 28.887 28.738 -0.049 0.000 0.983 150 Q HN 0.206 nan 8.270 nan 0.000 0.482 151 L N -0.146 121.060 121.223 -0.029 0.000 2.399 151 L HA 0.375 4.715 4.340 -0.001 0.000 0.265 151 L C 0.726 177.563 176.870 -0.055 0.000 1.089 151 L CA -0.190 54.627 54.840 -0.038 0.000 0.802 151 L CB 0.613 42.647 42.059 -0.042 0.000 1.180 151 L HN -0.076 nan 8.230 nan 0.000 0.454 152 G N -0.650 108.104 108.800 -0.076 0.000 2.444 152 G HA2 0.447 4.406 3.960 -0.001 0.000 0.268 152 G HA3 0.447 4.406 3.960 -0.001 0.000 0.268 152 G C 0.382 175.205 174.900 -0.129 0.000 1.203 152 G CA 0.275 45.302 45.100 -0.123 0.000 0.835 152 G HN 0.744 nan 8.290 nan 0.000 0.543 153 S N -0.010 115.570 115.700 -0.199 0.000 2.665 153 S HA 0.160 4.629 4.470 -0.001 0.000 0.240 153 S C 0.483 175.011 174.600 -0.119 0.000 1.081 153 S CA 0.257 58.350 58.200 -0.178 0.000 0.887 153 S CB 0.069 63.135 63.200 -0.223 0.000 0.805 153 S HN 0.895 nan 8.310 nan 0.000 0.486 154 H N 1.941 120.957 119.070 -0.091 0.000 2.622 154 H HA 0.739 5.295 4.556 -0.001 0.000 0.363 154 H C -0.359 174.907 175.328 -0.103 0.000 1.151 154 H CA -0.759 55.229 56.048 -0.099 0.000 1.184 154 H CB 0.345 30.026 29.762 -0.134 0.000 1.643 154 H HN 0.131 nan 8.280 nan 0.000 0.531 155 T N 0.702 115.303 114.554 0.080 0.000 2.889 155 T HA 0.537 4.886 4.350 -0.001 0.000 0.291 155 T C 0.460 175.137 174.700 -0.038 0.000 0.995 155 T CA -0.878 61.221 62.100 -0.002 0.000 1.092 155 T CB 0.173 69.030 68.868 -0.018 0.000 0.954 155 T HN 0.777 nan 8.240 nan 0.000 0.506 156 I N -0.693 119.836 120.570 -0.069 0.000 2.530 156 I HA 0.603 4.773 4.170 -0.001 0.000 0.297 156 I C -1.049 175.051 176.117 -0.029 0.000 1.011 156 I CA -1.111 60.151 61.300 -0.063 0.000 1.107 156 I CB 2.074 40.016 38.000 -0.096 0.000 1.285 156 I HN 0.432 nan 8.210 nan 0.000 0.436 157 D N 6.895 127.294 120.400 -0.002 0.000 2.232 157 D HA 0.535 5.174 4.640 -0.001 0.000 0.242 157 D C -0.335 175.987 176.300 0.037 0.000 1.093 157 D CA 0.053 54.061 54.000 0.013 0.000 0.845 157 D CB 2.654 43.462 40.800 0.013 0.000 1.124 157 D HN 0.453 nan 8.370 nan 0.000 0.467 158 I N 0.921 121.518 120.570 0.046 0.000 2.493 158 I HA 0.118 4.287 4.170 -0.001 0.000 0.298 158 I C 0.750 176.901 176.117 0.057 0.000 0.998 158 I CA -0.872 60.470 61.300 0.071 0.000 1.137 158 I CB 2.071 40.130 38.000 0.099 0.000 1.310 158 I HN 0.214 nan 8.210 nan 0.000 0.445 159 E N 8.218 128.452 120.200 0.058 0.000 2.292 159 E HA 0.066 4.416 4.350 -0.001 0.000 0.265 159 E C -1.575 175.048 176.600 0.038 0.000 1.093 159 E CA -1.435 54.989 56.400 0.041 0.000 0.922 159 E CB 0.794 30.516 29.700 0.037 0.000 1.001 159 E HN 0.316 nan 8.360 nan 0.000 0.444 160 P HA -0.162 nan 4.420 nan 0.000 0.224 160 P C 0.864 178.175 177.300 0.018 0.000 1.142 160 P CA 1.108 64.223 63.100 0.025 0.000 0.778 160 P CB 0.254 31.966 31.700 0.019 0.000 0.764 161 T N -1.433 113.131 114.554 0.016 0.000 3.092 161 T HA 0.145 4.494 4.350 -0.001 0.000 0.258 161 T C 0.670 175.375 174.700 0.009 0.000 1.031 161 T CA -0.205 61.901 62.100 0.010 0.000 0.925 161 T CB -0.384 68.489 68.868 0.007 0.000 1.036 161 T HN 0.203 nan 8.240 nan 0.000 0.544 162 S N -0.089 115.621 115.700 0.016 0.000 2.693 162 S HA 0.451 4.921 4.470 -0.001 0.000 0.276 162 S C 1.143 175.753 174.600 0.017 0.000 1.192 162 S CA -0.775 57.432 58.200 0.011 0.000 0.994 162 S CB 1.192 64.404 63.200 0.021 0.000 1.012 162 S HN 0.127 nan 8.310 nan 0.000 0.550 163 E N -0.024 120.178 120.200 0.005 0.000 2.058 163 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 163 E C 1.824 178.493 176.600 0.116 0.000 0.997 163 E CA 0.976 57.407 56.400 0.051 0.000 0.801 163 E CB -0.508 29.182 29.700 -0.016 0.000 0.746 163 E HN 0.654 nan 8.360 nan 0.000 0.450 164 L N 1.010 122.287 121.223 0.091 0.000 2.081 164 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 164 L C 2.216 179.177 176.870 0.151 0.000 1.080 164 L CA 2.128 57.063 54.840 0.159 0.000 0.754 164 L CB -0.692 41.481 42.059 0.190 0.000 0.893 164 L HN 0.058 nan 8.230 nan 0.000 0.433 165 A N -0.993 121.883 122.820 0.094 0.000 2.024 165 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 165 A C 2.252 179.838 177.584 0.004 0.000 1.164 165 A CA 1.801 53.877 52.037 0.065 0.000 0.643 165 A CB -0.525 18.499 19.000 0.040 0.000 0.806 165 A HN 0.552 nan 8.150 nan 0.000 0.451 166 K N -1.583 118.773 120.400 -0.075 0.000 2.365 166 K HA -0.070 4.250 4.320 -0.001 0.000 0.199 166 K C 1.136 177.479 176.600 -0.428 0.000 1.045 166 K CA 1.419 57.551 56.287 -0.258 0.000 0.962 166 K CB -0.120 32.165 32.500 -0.357 0.000 0.759 166 K HN 0.764 nan 8.250 nan 0.000 0.469 167 H N -2.066 116.984 119.070 -0.034 0.000 3.017 167 H HA 0.186 4.741 4.556 -0.001 0.000 0.255 167 H C -0.165 175.095 175.328 -0.113 0.000 0.990 167 H CA -0.052 55.926 56.048 -0.118 0.000 1.205 167 H CB 0.645 30.259 29.762 -0.247 0.000 1.460 167 H HN -0.025 nan 8.280 nan 0.000 0.478 168 H N 0.804 119.983 119.070 0.182 0.000 2.589 168 H HA 0.248 4.803 4.556 -0.001 0.000 0.351 168 H C -2.422 172.952 175.328 0.075 0.000 1.074 168 H CA -2.699 53.428 56.048 0.132 0.000 1.203 168 H CB 1.826 31.680 29.762 0.154 0.000 1.558 168 H HN 0.143 nan 8.280 nan 0.000 0.522 169 P HA 0.020 nan 4.420 nan 0.000 0.275 169 P C 0.096 177.438 177.300 0.071 0.000 1.266 169 P CA -0.509 62.648 63.100 0.096 0.000 0.793 169 P CB 1.417 33.158 31.700 0.067 0.000 1.074 170 N N 0.833 119.560 118.700 0.045 0.000 2.525 170 N HA 0.038 4.777 4.740 -0.001 0.000 0.271 170 N C 0.189 175.701 175.510 0.004 0.000 1.194 170 N CA 0.206 53.273 53.050 0.027 0.000 0.964 170 N CB -0.158 38.344 38.487 0.024 0.000 1.126 170 N HN 0.247 nan 8.380 nan 0.000 0.452 171 K N -1.096 119.298 120.400 -0.011 0.000 3.339 171 K HA -0.229 4.090 4.320 -0.001 0.000 0.299 171 K C -0.696 175.875 176.600 -0.048 0.000 1.270 171 K CA 0.674 56.946 56.287 -0.025 0.000 0.875 171 K CB -2.076 30.416 32.500 -0.014 0.000 1.298 171 K HN 0.877 nan 8.250 nan 0.000 0.485 172 K N 0.651 121.003 120.400 -0.079 0.000 2.237 172 K HA 0.384 4.703 4.320 -0.001 0.000 0.270 172 K C 0.171 176.671 176.600 -0.166 0.000 1.015 172 K CA -0.628 55.585 56.287 -0.125 0.000 0.949 172 K CB 0.713 33.105 32.500 -0.179 0.000 0.976 172 K HN 0.094 nan 8.250 nan 0.000 0.472 173 L N 3.612 124.746 121.223 -0.148 0.000 2.319 173 L HA 0.302 4.642 4.340 -0.001 0.000 0.280 173 L C -0.410 176.317 176.870 -0.238 0.000 1.099 173 L CA -0.642 54.113 54.840 -0.142 0.000 0.828 173 L CB 1.362 43.364 42.059 -0.096 0.000 1.150 173 L HN 0.516 nan 8.230 nan 0.000 0.442 174 V N 3.697 123.453 119.914 -0.263 0.000 3.001 174 V HA 0.415 4.535 4.120 -0.001 0.000 0.314 174 V C -0.414 175.504 176.094 -0.293 0.000 1.099 174 V CA -0.800 61.235 62.300 -0.441 0.000 0.989 174 V CB 2.490 33.750 31.823 -0.938 0.000 1.040 174 V HN 0.945 nan 8.190 nan 0.000 0.434 175 N N 2.569 121.170 118.700 -0.165 0.000 2.322 175 N HA 0.472 5.212 4.740 -0.001 0.000 0.270 175 N C -0.607 174.877 175.510 -0.044 0.000 1.286 175 N CA -0.311 52.685 53.050 -0.090 0.000 0.948 175 N CB 1.139 39.662 38.487 0.059 0.000 1.164 175 N HN 0.556 nan 8.380 nan 0.000 0.551 176 S N -1.401 114.301 115.700 0.003 0.000 2.605 176 S HA 0.470 4.939 4.470 -0.001 0.000 0.279 176 S C -1.681 173.042 174.600 0.205 0.000 1.166 176 S CA -0.793 57.538 58.200 0.218 0.000 0.975 176 S CB -0.322 62.887 63.200 0.014 0.000 1.111 176 S HN 0.503 nan 8.310 nan 0.000 0.465 177 L N 6.022 127.468 121.223 0.373 0.000 2.613 177 L HA 0.433 4.772 4.340 -0.001 0.000 0.275 177 L C -0.692 176.346 176.870 0.281 0.000 1.453 177 L CA -0.516 54.442 54.840 0.196 0.000 0.725 177 L CB 0.203 42.289 42.059 0.045 0.000 1.013 177 L HN 0.872 nan 8.230 nan 0.000 0.520 178 H N -3.733 115.408 119.070 0.118 0.000 2.985 178 H HA 0.505 5.061 4.556 -0.001 0.000 0.360 178 H C 0.046 175.366 175.328 -0.013 0.000 1.221 178 H CA -0.940 55.130 56.048 0.037 0.000 1.121 178 H CB 1.294 31.009 29.762 -0.079 0.000 1.854 178 H HN 0.214 nan 8.280 nan 0.000 0.551 179 H N -0.142 118.835 119.070 -0.156 0.000 3.233 179 H HA 0.324 4.880 4.556 -0.001 0.000 0.263 179 H C -0.729 174.499 175.328 -0.167 0.000 1.168 179 H CA -0.268 55.681 56.048 -0.166 0.000 1.159 179 H CB 0.845 30.601 29.762 -0.010 0.000 1.593 179 H HN 0.640 nan 8.280 nan 0.000 0.580 180 Q N 0.396 119.844 119.800 -0.587 0.000 2.297 180 Q HA 0.541 4.880 4.340 -0.001 0.000 0.269 180 Q C -1.354 174.381 176.000 -0.441 0.000 1.051 180 Q CA -0.870 54.692 55.803 -0.401 0.000 0.869 180 Q CB 2.517 31.078 28.738 -0.294 0.000 1.346 180 Q HN 0.064 nan 8.270 nan 0.000 0.457 181 F N -0.496 119.481 119.950 0.046 0.000 2.662 181 F HA 0.458 4.984 4.527 -0.001 0.000 0.312 181 F C -0.301 175.528 175.800 0.049 0.000 1.113 181 F CA -0.944 57.090 58.000 0.058 0.000 0.951 181 F CB 0.917 39.954 39.000 0.062 0.000 1.344 181 F HN 0.308 nan 8.300 nan 0.000 0.462 182 I N 2.165 122.861 120.570 0.210 0.000 2.533 182 I HA 0.097 4.266 4.170 -0.001 0.000 0.284 182 I C 0.870 177.043 176.117 0.094 0.000 1.109 182 I CA 0.210 61.534 61.300 0.039 0.000 1.412 182 I CB 1.307 39.299 38.000 -0.013 0.000 1.396 182 I HN 0.717 nan 8.210 nan 0.000 0.543 183 K N 6.529 126.854 120.400 -0.124 0.000 2.189 183 K HA 0.097 4.416 4.320 -0.001 0.000 0.218 183 K C 0.685 177.183 176.600 -0.171 0.000 1.031 183 K CA 0.055 56.140 56.287 -0.337 0.000 0.962 183 K CB 0.180 32.259 32.500 -0.702 0.000 1.005 183 K HN 0.410 nan 8.250 nan 0.000 0.459 184 K N 2.357 122.641 120.400 -0.192 0.000 2.248 184 K HA 0.164 4.484 4.320 -0.001 0.000 0.281 184 K C -0.680 175.859 176.600 -0.102 0.000 1.054 184 K CA -0.319 55.899 56.287 -0.115 0.000 0.903 184 K CB 0.785 33.222 32.500 -0.105 0.000 1.077 184 K HN 0.285 nan 8.250 nan 0.000 0.474 185 L N 4.366 125.554 121.223 -0.059 0.000 2.410 185 L HA 0.191 4.530 4.340 -0.001 0.000 0.273 185 L C 0.066 176.920 176.870 -0.027 0.000 1.144 185 L CA -0.183 54.626 54.840 -0.052 0.000 0.863 185 L CB 0.696 42.757 42.059 0.003 0.000 1.140 185 L HN 0.902 nan 8.230 nan 0.000 0.463 186 A N 8.201 130.983 122.820 -0.062 0.000 2.466 186 A HA 0.392 4.711 4.320 -0.001 0.000 0.238 186 A C -2.224 175.465 177.584 0.174 0.000 1.074 186 A CA -1.015 51.030 52.037 0.013 0.000 0.774 186 A CB -0.388 18.579 19.000 -0.056 0.000 1.015 186 A HN 0.620 nan 8.150 nan 0.000 0.498 187 P HA 0.171 nan 4.420 nan 0.000 0.272 187 P C 0.064 177.458 177.300 0.157 0.000 1.223 187 P CA 0.459 63.633 63.100 0.123 0.000 0.784 187 P CB 1.158 32.890 31.700 0.054 0.000 0.923 188 S N -1.627 114.077 115.700 0.006 0.000 3.091 188 S HA -0.132 4.338 4.470 -0.001 0.000 0.275 188 S C -0.253 174.030 174.600 -0.529 0.000 1.306 188 S CA 0.711 58.768 58.200 -0.239 0.000 1.083 188 S CB -2.063 60.939 63.200 -0.330 0.000 1.313 188 S HN 0.499 nan 8.310 nan 0.000 0.673 189 F N 0.652 120.593 119.950 -0.015 0.000 2.603 189 F HA 0.762 5.288 4.527 -0.001 0.000 0.317 189 F C -0.027 175.776 175.800 0.004 0.000 1.066 189 F CA -0.829 57.174 58.000 0.006 0.000 0.941 189 F CB 1.555 40.563 39.000 0.013 0.000 1.291 189 F HN -0.088 nan 8.300 nan 0.000 0.472 190 K N 0.541 121.065 120.400 0.206 0.000 2.477 190 K HA 0.728 5.047 4.320 -0.001 0.000 0.255 190 K C -1.854 174.808 176.600 0.103 0.000 0.952 190 K CA -0.736 55.617 56.287 0.110 0.000 0.826 190 K CB 2.340 34.870 32.500 0.051 0.000 1.331 190 K HN 0.432 nan 8.250 nan 0.000 0.437 191 V N 2.809 122.766 119.914 0.072 0.000 2.488 191 V HA 0.130 4.249 4.120 -0.001 0.000 0.277 191 V C 0.544 176.671 176.094 0.055 0.000 1.046 191 V CA 0.123 62.461 62.300 0.063 0.000 0.986 191 V CB 1.353 33.208 31.823 0.054 0.000 0.989 191 V HN 0.993 nan 8.190 nan 0.000 0.475 192 T N 3.064 117.654 114.554 0.060 0.000 2.971 192 T HA 0.492 4.841 4.350 -0.001 0.000 0.252 192 T C 0.286 175.044 174.700 0.095 0.000 1.022 192 T CA 0.757 62.895 62.100 0.063 0.000 0.980 192 T CB 0.593 69.487 68.868 0.043 0.000 1.044 192 T HN 0.844 nan 8.240 nan 0.000 0.501 193 A N 1.184 124.073 122.820 0.114 0.000 2.566 193 A HA 0.816 5.135 4.320 -0.001 0.000 0.297 193 A C -1.259 176.395 177.584 0.117 0.000 1.059 193 A CA -0.942 51.175 52.037 0.132 0.000 0.691 193 A CB 1.483 20.616 19.000 0.222 0.000 1.282 193 A HN 0.241 nan 8.150 nan 0.000 0.401 194 R N -0.004 120.543 120.500 0.078 0.000 2.774 194 R HA 0.732 5.072 4.340 -0.001 0.000 0.272 194 R C -0.461 175.851 176.300 0.019 0.000 1.000 194 R CA -0.563 55.573 56.100 0.059 0.000 0.906 194 R CB 2.231 32.555 30.300 0.040 0.000 1.227 194 R HN 0.836 nan 8.270 nan 0.000 0.468 195 T N -1.373 113.183 114.554 0.003 0.000 2.862 195 T HA 0.351 4.700 4.350 -0.001 0.000 0.276 195 T C 1.321 176.009 174.700 -0.020 0.000 0.974 195 T CA -0.370 61.693 62.100 -0.062 0.000 0.966 195 T CB 1.390 70.176 68.868 -0.137 0.000 1.072 195 T HN 0.649 nan 8.240 nan 0.000 0.538 196 A N 0.758 123.561 122.820 -0.028 0.000 2.131 196 A HA -0.094 4.225 4.320 -0.001 0.000 0.220 196 A C 1.715 179.292 177.584 -0.011 0.000 1.158 196 A CA 1.567 53.595 52.037 -0.015 0.000 0.665 196 A CB -0.980 18.011 19.000 -0.015 0.000 0.795 196 A HN 0.927 nan 8.150 nan 0.000 0.460 197 D N -1.925 118.473 120.400 -0.003 0.000 2.339 197 D HA 0.370 5.009 4.640 -0.001 0.000 0.217 197 D C 0.995 177.272 176.300 -0.039 0.000 1.050 197 D CA 0.792 54.781 54.000 -0.017 0.000 0.856 197 D CB -0.625 40.173 40.800 -0.004 0.000 0.922 197 D HN 0.907 nan 8.370 nan 0.000 0.518 201 E N 3.556 123.848 120.200 0.153 0.000 2.511 201 E HA 0.459 4.808 4.350 -0.001 0.000 0.209 201 E C 0.015 176.768 176.600 0.256 0.000 0.986 201 E CA 0.142 56.694 56.400 0.253 0.000 0.974 201 E CB 1.790 31.700 29.700 0.351 0.000 1.030 201 E HN 0.611 nan 8.360 nan 0.000 0.490 202 A N 0.545 123.454 122.820 0.149 0.000 2.513 202 A HA 0.556 4.875 4.320 -0.001 0.000 0.296 202 A C -1.105 176.492 177.584 0.021 0.000 1.052 202 A CA -0.513 51.565 52.037 0.068 0.000 0.714 202 A CB 1.520 20.623 19.000 0.172 0.000 1.279 202 A HN -0.074 nan 8.150 nan 0.000 0.397 203 V N 1.970 121.858 119.914 -0.043 0.000 2.540 203 V HA 0.606 4.725 4.120 -0.001 0.000 0.302 203 V C -0.152 175.928 176.094 -0.023 0.000 1.035 203 V CA -0.408 61.911 62.300 0.032 0.000 0.873 203 V CB 1.692 33.571 31.823 0.092 0.000 0.992 203 V HN 1.016 nan 8.190 nan 0.000 0.428 204 E N 1.653 121.894 120.200 0.068 0.000 2.281 204 E HA 0.793 5.142 4.350 -0.001 0.000 0.257 204 E C 0.102 176.806 176.600 0.175 0.000 0.971 204 E CA -0.165 56.229 56.400 -0.010 0.000 0.839 204 E CB 1.952 31.614 29.700 -0.064 0.000 1.238 204 E HN 0.845 nan 8.360 nan 0.000 0.412 205 G N 0.336 109.153 108.800 0.029 0.000 2.432 205 G HA2 0.518 4.477 3.960 -0.001 0.000 0.331 205 G HA3 0.518 4.477 3.960 -0.001 0.000 0.331 205 G C -1.229 173.554 174.900 -0.195 0.000 1.170 205 G CA -0.552 44.452 45.100 -0.160 0.000 0.943 205 G HN 0.395 nan 8.290 nan 0.000 0.483 206 D N 0.590 120.815 120.400 -0.291 0.000 2.408 206 D HA 0.287 4.926 4.640 -0.001 0.000 0.243 206 D C 0.189 176.375 176.300 -0.191 0.000 1.075 206 D CA -0.437 53.453 54.000 -0.183 0.000 0.832 206 D CB 1.203 41.917 40.800 -0.144 0.000 1.162 206 D HN 0.322 nan 8.370 nan 0.000 0.515 207 N N 1.360 119.987 118.700 -0.123 0.000 2.696 207 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 207 N C -0.641 174.794 175.510 -0.124 0.000 1.090 207 N CA 0.598 53.588 53.050 -0.100 0.000 0.716 207 N CB -0.973 37.463 38.487 -0.084 0.000 1.020 207 N HN 0.515 nan 8.380 nan 0.000 0.548 208 L N 1.170 122.300 121.223 -0.154 0.000 2.395 208 L HA 0.186 4.525 4.340 -0.001 0.000 0.269 208 L C -0.357 176.471 176.870 -0.070 0.000 1.133 208 L CA -1.382 53.364 54.840 -0.157 0.000 0.812 208 L CB 0.500 42.428 42.059 -0.218 0.000 1.125 208 L HN -0.108 nan 8.230 nan 0.000 0.452 209 P HA -0.070 nan 4.420 nan 0.000 0.231 209 P C -0.083 177.229 177.300 0.020 0.000 1.158 209 P CA 0.615 63.706 63.100 -0.015 0.000 0.763 209 P CB 0.161 31.851 31.700 -0.017 0.000 0.805 210 S N -2.616 113.105 115.700 0.036 0.000 2.607 210 S HA 0.359 4.829 4.470 -0.001 0.000 0.273 210 S C -1.267 173.442 174.600 0.181 0.000 1.148 210 S CA -1.166 57.102 58.200 0.112 0.000 0.833 210 S CB 0.757 64.029 63.200 0.120 0.000 1.130 210 S HN 0.116 nan 8.310 nan 0.000 0.470 211 W N 2.215 123.540 121.300 0.042 0.000 2.231 211 W HA 0.469 5.128 4.660 -0.001 0.000 0.341 211 W C -1.034 175.573 176.519 0.146 0.000 1.298 211 W CA 0.747 58.124 57.345 0.053 0.000 1.266 211 W CB 0.239 29.707 29.460 0.013 0.000 1.172 211 W HN 0.729 nan 8.180 nan 0.000 0.568 212 Y N 7.293 127.228 120.300 -0.607 0.000 2.479 212 Y HA 0.556 5.105 4.550 -0.001 0.000 0.338 212 Y C -2.166 173.243 175.900 -0.819 0.000 1.055 212 Y CA -1.842 55.950 58.100 -0.513 0.000 1.023 212 Y CB 1.096 39.467 38.460 -0.148 0.000 1.287 212 Y HN 0.424 nan 8.280 nan 0.000 0.447 213 L N 4.945 125.272 121.223 -1.495 0.000 2.505 213 L HA 0.906 5.245 4.340 -0.001 0.000 0.266 213 L C -1.308 175.031 176.870 -0.884 0.000 0.954 213 L CA -0.150 53.984 54.840 -1.176 0.000 0.852 213 L CB 2.242 43.763 42.059 -0.897 0.000 1.282 213 L HN 0.828 nan 8.230 nan 0.000 0.403 214 G N 4.411 112.738 108.800 -0.788 0.000 2.702 214 G HA2 0.604 4.563 3.960 -0.001 0.000 0.295 214 G HA3 0.604 4.563 3.960 -0.001 0.000 0.295 214 G C -1.238 173.455 174.900 -0.345 0.000 1.446 214 G CA -0.265 44.593 45.100 -0.403 0.000 0.983 214 G HN 0.913 nan 8.290 nan 0.000 0.520 215 V N 1.142 120.773 119.914 -0.472 0.000 2.630 215 V HA 0.600 4.719 4.120 -0.001 0.000 0.305 215 V C 0.912 176.666 176.094 -0.567 0.000 1.046 215 V CA -0.862 60.988 62.300 -0.750 0.000 0.934 215 V CB 2.085 32.890 31.823 -1.698 0.000 1.003 215 V HN 0.589 nan 8.190 nan 0.000 0.451 216 Q N 2.301 121.926 119.800 -0.293 0.000 2.389 216 Q HA 0.174 4.514 4.340 -0.001 0.000 0.204 216 Q C 0.476 176.434 176.000 -0.069 0.000 0.944 216 Q CA 0.900 56.584 55.803 -0.198 0.000 0.908 216 Q CB -0.042 28.607 28.738 -0.148 0.000 1.002 216 Q HN 0.891 nan 8.270 nan 0.000 0.493 217 W N -1.139 120.159 121.300 -0.004 0.000 2.181 217 W HA 0.465 5.124 4.660 -0.001 0.000 0.415 217 W C -0.216 176.303 176.519 0.000 0.000 1.689 217 W CA -0.682 56.724 57.345 0.102 0.000 1.859 217 W CB 0.169 29.734 29.460 0.176 0.000 1.425 217 W HN -0.122 nan 8.180 nan 0.000 0.713 218 H N 2.105 121.391 119.070 0.360 0.000 2.486 218 H HA 0.143 4.698 4.556 -0.001 0.000 0.239 218 H C -1.603 173.925 175.328 0.332 0.000 1.480 218 H CA -1.395 54.784 56.048 0.218 0.000 1.324 218 H CB 0.691 30.547 29.762 0.156 0.000 1.486 218 H HN 0.216 nan 8.280 nan 0.000 0.544 219 P HA -0.167 nan 4.420 nan 0.000 0.222 219 P C 1.383 179.081 177.300 0.664 0.000 1.147 219 P CA 0.897 64.354 63.100 0.595 0.000 0.790 219 P CB 0.446 32.473 31.700 0.545 0.000 0.780 220 E N 0.581 121.123 120.200 0.569 0.000 2.338 220 E HA -0.083 4.266 4.350 -0.001 0.000 0.197 220 E C 0.877 177.633 176.600 0.260 0.000 1.007 220 E CA 0.437 57.097 56.400 0.435 0.000 0.849 220 E CB -0.856 28.825 29.700 -0.032 0.000 0.774 220 E HN 0.306 nan 8.360 nan 0.000 0.506 224 Q N 1.816 121.098 119.800 -0.863 0.000 2.226 224 Q HA 0.069 4.408 4.340 -0.001 0.000 0.204 224 Q C 1.408 177.291 176.000 -0.194 0.000 0.975 224 Q CA 2.505 57.939 55.803 -0.615 0.000 0.866 224 Q CB -0.338 28.021 28.738 -0.631 0.000 0.915 224 Q HN 0.701 nan 8.270 nan 0.000 0.440 225 T N -4.321 110.164 114.554 -0.116 0.000 3.209 225 T HA 0.255 4.605 4.350 -0.001 0.000 0.295 225 T C -0.570 174.145 174.700 0.024 0.000 0.977 225 T CA -0.359 61.720 62.100 -0.034 0.000 0.922 225 T CB 0.281 69.121 68.868 -0.046 0.000 1.152 225 T HN -0.022 nan 8.240 nan 0.000 0.527 226 D N 1.177 121.623 120.400 0.077 0.000 2.346 226 D HA 0.428 5.067 4.640 -0.001 0.000 0.255 226 D C -2.069 174.351 176.300 0.200 0.000 1.276 226 D CA -2.007 52.070 54.000 0.128 0.000 0.941 226 D CB 1.906 42.789 40.800 0.138 0.000 1.199 226 D HN -0.173 nan 8.370 nan 0.000 0.537 227 P HA -0.208 nan 4.420 nan 0.000 0.217 227 P C 0.967 178.403 177.300 0.226 0.000 1.158 227 P CA 1.165 64.374 63.100 0.182 0.000 0.887 227 P CB 0.331 32.110 31.700 0.132 0.000 0.792 228 E N -0.926 119.424 120.200 0.250 0.000 2.097 228 E HA -0.159 4.191 4.350 -0.001 0.000 0.196 228 E C 2.047 178.907 176.600 0.433 0.000 1.000 228 E CA 1.533 58.136 56.400 0.338 0.000 0.804 228 E CB -0.411 29.557 29.700 0.446 0.000 0.740 228 E HN 0.173 nan 8.360 nan 0.000 0.454 229 S N 0.105 116.101 115.700 0.493 0.000 2.402 229 S HA -0.162 4.307 4.470 -0.001 0.000 0.229 229 S C 1.821 176.723 174.600 0.503 0.000 1.021 229 S CA 0.844 59.380 58.200 0.559 0.000 0.974 229 S CB -0.094 63.443 63.200 0.560 0.000 0.800 229 S HN 0.307 nan 8.310 nan 0.000 0.484 230 E N 1.178 121.634 120.200 0.427 0.000 2.204 230 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 230 E C 1.916 178.647 176.600 0.218 0.000 0.989 230 E CA 0.715 57.324 56.400 0.349 0.000 0.824 230 E CB -0.028 29.840 29.700 0.280 0.000 0.756 230 E HN 0.567 nan 8.360 nan 0.000 0.477 231 Q N 0.276 120.167 119.800 0.152 0.000 2.124 231 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 231 Q C 2.439 178.311 176.000 -0.212 0.000 0.977 231 Q CA 1.339 57.160 55.803 0.029 0.000 0.850 231 Q CB -0.119 28.685 28.738 0.110 0.000 0.901 231 Q HN 0.403 nan 8.270 nan 0.000 0.429 232 L N -0.562 120.509 121.223 -0.253 0.000 2.042 232 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 232 L C 2.185 178.707 176.870 -0.580 0.000 1.076 232 L CA 1.247 55.754 54.840 -0.553 0.000 0.749 232 L CB -0.557 41.249 42.059 -0.420 0.000 0.893 232 L HN 0.161 nan 8.230 nan 0.000 0.432 233 F N 0.019 119.873 119.950 -0.160 0.000 2.234 233 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 233 F C 2.781 178.472 175.800 -0.181 0.000 1.087 233 F CA 1.101 59.042 58.000 -0.098 0.000 1.340 233 F CB -0.296 38.666 39.000 -0.064 0.000 1.031 233 F HN 0.063 nan 8.300 nan 0.000 0.500 234 Q N 0.762 120.554 119.800 -0.014 0.000 2.124 234 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 234 Q C 2.188 178.077 176.000 -0.184 0.000 0.977 234 Q CA 1.678 57.441 55.803 -0.067 0.000 0.850 234 Q CB -0.416 28.303 28.738 -0.031 0.000 0.901 234 Q HN 0.324 nan 8.270 nan 0.000 0.429 235 A N 0.003 122.628 122.820 -0.325 0.000 1.898 235 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 235 A C 1.959 179.115 177.584 -0.714 0.000 1.181 235 A CA 1.420 53.167 52.037 -0.483 0.000 0.620 235 A CB -0.803 17.864 19.000 -0.555 0.000 0.819 235 A HN 0.479 nan 8.150 nan 0.000 0.442 236 L N -0.146 120.710 121.223 -0.613 0.000 2.083 236 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 236 L C 2.274 178.966 176.870 -0.298 0.000 1.083 236 L CA 1.871 56.409 54.840 -0.503 0.000 0.752 236 L CB -0.457 41.511 42.059 -0.152 0.000 0.899 236 L HN 0.132 nan 8.230 nan 0.000 0.433 237 V N -0.215 119.587 119.914 -0.187 0.000 2.323 237 V HA -0.209 3.910 4.120 -0.001 0.000 0.244 237 V C 2.245 178.251 176.094 -0.147 0.000 1.041 237 V CA 1.753 63.987 62.300 -0.110 0.000 1.025 237 V CB -0.768 31.024 31.823 -0.051 0.000 0.656 237 V HN 0.406 nan 8.190 nan 0.000 0.451 238 D N -0.066 120.220 120.400 -0.190 0.000 2.149 238 D HA -0.153 4.487 4.640 -0.001 0.000 0.198 238 D C 2.226 178.393 176.300 -0.222 0.000 0.990 238 D CA 1.048 54.942 54.000 -0.176 0.000 0.839 238 D CB -0.179 40.518 40.800 -0.172 0.000 0.948 238 D HN 0.383 nan 8.370 nan 0.000 0.460 239 E N 0.153 120.132 120.200 -0.368 0.000 2.208 239 E HA -0.011 4.338 4.350 -0.001 0.000 0.193 239 E C 2.077 178.548 176.600 -0.215 0.000 0.988 239 E CA 0.309 56.471 56.400 -0.396 0.000 0.828 239 E CB 0.008 29.233 29.700 -0.792 0.000 0.763 239 E HN 0.129 nan 8.360 nan 0.000 0.478 240 S N 0.987 116.586 115.700 -0.169 0.000 2.377 240 S HA -0.083 4.386 4.470 -0.001 0.000 0.223 240 S C 1.563 176.131 174.600 -0.053 0.000 1.030 240 S CA 0.829 58.982 58.200 -0.078 0.000 0.970 240 S CB 0.007 63.181 63.200 -0.045 0.000 0.830 240 S HN 0.309 nan 8.310 nan 0.000 0.473 241 K N 1.352 121.716 120.400 -0.060 0.000 2.551 241 K HA 0.227 4.546 4.320 -0.001 0.000 0.204 241 K C 0.880 177.452 176.600 -0.046 0.000 1.033 241 K CA 0.279 56.542 56.287 -0.040 0.000 1.187 241 K CB 0.027 32.508 32.500 -0.032 0.000 0.900 241 K HN 0.086 nan 8.250 nan 0.000 0.499 242 K N 1.300 121.665 120.400 -0.059 0.000 2.447 242 K HA 0.043 4.362 4.320 -0.001 0.000 0.205 242 K C -0.595 175.984 176.600 -0.036 0.000 1.059 242 K CA -0.003 56.251 56.287 -0.055 0.000 1.065 242 K CB 0.812 33.260 32.500 -0.087 0.000 0.885 242 K HN 0.348 nan 8.250 nan 0.000 0.545 243 T N 0.000 114.537 114.554 -0.028 0.000 3.816 243 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 243 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 243 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658