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 1qb8_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFKEVSPNSF LLDDSHALSQ LLKKSYRWYS PVFSPRNVPR FADVSSITES DATA SEQUENCE PETLKAIRDF LVQRYRAMSP APTHILGFDA RGFLFGPMIA VELEIPFVLM DATA SEQUENCE RKADKNAGLL IRSEPYEKEY KEAAPEVMTI RYGSIGKGSR VVLIDDVLAT DATA SEQUENCE GGTALSGLQL VEASDAVVVE MVSILSIPFL KAAEKIHSTA NSRYKDIKFI DATA SEQUENCE SLLSDDALTE ENCGDSKNYT GPRVLSCGDV LAEHPH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.226 177.300 -0.123 0.000 1.155 2 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 2 P CB 0.000 31.746 31.700 0.077 0.000 0.726 3 F N 0.803 120.818 119.950 0.110 0.000 2.438 3 F HA 0.391 4.915 4.527 -0.005 0.000 0.356 3 F C 1.278 177.240 175.800 0.269 0.000 1.099 3 F CA 0.057 58.155 58.000 0.163 0.000 1.185 3 F CB 1.222 40.294 39.000 0.120 0.000 1.115 3 F HN -0.108 nan 8.300 nan 0.000 0.526 4 K N 2.310 122.960 120.400 0.416 0.000 2.182 4 K HA 0.209 4.527 4.320 -0.002 0.000 0.262 4 K C -0.504 176.246 176.600 0.250 0.000 0.957 4 K CA -0.888 55.583 56.287 0.306 0.000 0.842 4 K CB 1.650 34.238 32.500 0.147 0.000 1.099 4 K HN 0.548 nan 8.250 nan 0.000 0.438 5 E N 2.931 123.172 120.200 0.069 0.000 2.104 5 E HA -0.006 4.342 4.350 -0.002 0.000 0.278 5 E C 0.699 177.188 176.600 -0.184 0.000 1.127 5 E CA -0.314 55.855 56.400 -0.384 0.000 0.897 5 E CB 0.560 30.006 29.700 -0.423 0.000 1.043 5 E HN 0.524 nan 8.360 nan 0.000 0.410 6 V N 1.416 121.232 119.914 -0.163 0.000 3.052 6 V HA 0.101 4.219 4.120 -0.002 0.000 0.254 6 V C 0.543 176.582 176.094 -0.091 0.000 1.100 6 V CA 0.752 63.005 62.300 -0.079 0.000 1.112 6 V CB -0.494 31.309 31.823 -0.033 0.000 0.738 6 V HN 0.515 nan 8.190 nan 0.000 0.469 7 S N -2.156 113.459 115.700 -0.142 0.000 2.587 7 S HA 0.569 5.038 4.470 -0.002 0.000 0.269 7 S C -3.460 171.053 174.600 -0.146 0.000 1.154 7 S CA -1.203 56.936 58.200 -0.103 0.000 0.824 7 S CB 1.019 64.184 63.200 -0.057 0.000 1.118 7 S HN 0.051 nan 8.310 nan 0.000 0.462 8 P HA 0.195 nan 4.420 nan 0.000 0.258 8 P C -0.082 177.151 177.300 -0.111 0.000 1.172 8 P CA 1.090 64.118 63.100 -0.120 0.000 0.762 8 P CB -0.554 31.086 31.700 -0.100 0.000 0.764 9 N N -0.027 118.600 118.700 -0.122 0.000 2.714 9 N HA -0.203 4.536 4.740 -0.002 0.000 0.250 9 N C -0.599 175.097 175.510 0.309 0.000 1.117 9 N CA 0.676 53.802 53.050 0.126 0.000 0.719 9 N CB -0.798 37.728 38.487 0.065 0.000 1.081 9 N HN 0.334 nan 8.380 nan 0.000 0.557 10 S N 0.306 115.959 115.700 -0.079 0.000 2.756 10 S HA 0.648 5.117 4.470 -0.002 0.000 0.303 10 S C -1.035 173.433 174.600 -0.220 0.000 1.135 10 S CA -0.656 57.581 58.200 0.063 0.000 1.066 10 S CB 0.419 63.636 63.200 0.029 0.000 1.008 10 S HN 0.238 nan 8.310 nan 0.000 0.482 11 F N 3.495 123.533 119.950 0.148 0.000 2.492 11 F HA 0.738 5.266 4.527 0.001 0.000 0.327 11 F C -0.231 175.733 175.800 0.274 0.000 1.079 11 F CA -1.037 57.073 58.000 0.182 0.000 0.967 11 F CB 1.662 40.753 39.000 0.152 0.000 1.169 11 F HN 0.411 nan 8.300 nan 0.000 0.472 12 L N 3.386 124.891 121.223 0.471 0.000 2.385 12 L HA 0.608 4.946 4.340 -0.002 0.000 0.273 12 L C -1.226 175.784 176.870 0.233 0.000 0.990 12 L CA -0.875 54.169 54.840 0.340 0.000 0.821 12 L CB 1.526 43.675 42.059 0.150 0.000 1.279 12 L HN 0.552 nan 8.230 nan 0.000 0.412 13 L N 3.617 124.834 121.223 -0.011 0.000 2.499 13 L HA 0.162 4.500 4.340 -0.002 0.000 0.273 13 L C 0.019 176.770 176.870 -0.198 0.000 1.195 13 L CA 0.469 55.029 54.840 -0.466 0.000 0.882 13 L CB 0.214 41.854 42.059 -0.699 0.000 1.133 13 L HN 0.803 nan 8.230 nan 0.000 0.483 14 D N 1.876 122.177 120.400 -0.164 0.000 2.493 14 D HA -0.052 4.586 4.640 -0.002 0.000 0.240 14 D C 0.714 176.984 176.300 -0.051 0.000 1.142 14 D CA 0.309 54.275 54.000 -0.057 0.000 0.872 14 D CB 0.809 41.596 40.800 -0.022 0.000 1.173 14 D HN 0.714 nan 8.370 nan 0.000 0.467 15 D N 1.175 121.559 120.400 -0.027 0.000 2.403 15 D HA -0.178 4.461 4.640 -0.002 0.000 0.227 15 D C 1.448 177.743 176.300 -0.009 0.000 0.995 15 D CA 0.937 54.925 54.000 -0.020 0.000 0.928 15 D CB -0.294 40.499 40.800 -0.013 0.000 0.887 15 D HN 0.238 nan 8.370 nan 0.000 0.529 16 S N -1.261 114.437 115.700 -0.003 0.000 2.478 16 S HA -0.129 4.339 4.470 -0.002 0.000 0.222 16 S C 1.021 175.613 174.600 -0.013 0.000 1.008 16 S CA -0.454 57.740 58.200 -0.009 0.000 0.928 16 S CB -0.753 62.440 63.200 -0.012 0.000 0.781 16 S HN 0.413 nan 8.310 nan 0.000 0.518 17 H N 1.566 120.579 119.070 -0.095 0.000 2.972 17 H HA 0.291 4.845 4.556 -0.004 0.000 0.343 17 H C 1.603 176.868 175.328 -0.106 0.000 1.054 17 H CA 0.745 56.724 56.048 -0.115 0.000 1.412 17 H CB 1.123 30.763 29.762 -0.204 0.000 1.385 17 H HN 0.293 nan 8.280 nan 0.000 0.600 18 A N 5.480 128.141 122.820 -0.266 0.000 1.948 18 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 18 A C 2.373 179.992 177.584 0.058 0.000 1.177 18 A CA 1.566 53.549 52.037 -0.090 0.000 0.636 18 A CB -0.459 18.452 19.000 -0.148 0.000 0.815 18 A HN 0.662 nan 8.150 nan 0.000 0.449 19 L N -0.284 121.099 121.223 0.266 0.000 2.046 19 L HA -0.080 4.258 4.340 -0.002 0.000 0.208 19 L C 2.569 179.418 176.870 -0.036 0.000 1.077 19 L CA 2.627 57.497 54.840 0.050 0.000 0.747 19 L CB -0.911 41.029 42.059 -0.199 0.000 0.896 19 L HN 0.341 nan 8.230 nan 0.000 0.432 20 S N -1.414 114.259 115.700 -0.044 0.000 2.382 20 S HA -0.190 4.279 4.470 -0.002 0.000 0.228 20 S C 1.936 176.532 174.600 -0.007 0.000 1.027 20 S CA 1.137 59.304 58.200 -0.055 0.000 0.991 20 S CB -0.216 62.943 63.200 -0.069 0.000 0.823 20 S HN 0.608 nan 8.310 nan 0.000 0.469 21 Q N 0.290 120.092 119.800 0.002 0.000 2.050 21 Q HA -0.070 4.269 4.340 -0.002 0.000 0.202 21 Q C 2.227 178.234 176.000 0.011 0.000 0.980 21 Q CA 1.037 56.843 55.803 0.004 0.000 0.840 21 Q CB -0.783 27.951 28.738 -0.005 0.000 0.898 21 Q HN 0.472 nan 8.270 nan 0.000 0.424 22 L N 0.754 121.982 121.223 0.008 0.000 2.046 22 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 22 L C 2.213 179.092 176.870 0.015 0.000 1.077 22 L CA 1.418 56.263 54.840 0.008 0.000 0.747 22 L CB -0.741 41.322 42.059 0.005 0.000 0.896 22 L HN 0.150 nan 8.230 nan 0.000 0.432 23 L N -0.863 120.374 121.223 0.023 0.000 2.093 23 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 23 L C 2.572 179.529 176.870 0.145 0.000 1.085 23 L CA 1.305 56.182 54.840 0.062 0.000 0.755 23 L CB -0.495 41.614 42.059 0.083 0.000 0.904 23 L HN 0.290 nan 8.230 nan 0.000 0.435 24 K N 0.640 121.099 120.400 0.100 0.000 2.097 24 K HA -0.233 4.085 4.320 -0.002 0.000 0.205 24 K C 2.202 178.856 176.600 0.090 0.000 1.050 24 K CA 1.393 57.739 56.287 0.099 0.000 0.938 24 K CB 0.110 32.641 32.500 0.051 0.000 0.718 24 K HN 0.115 nan 8.250 nan 0.000 0.442 25 K N -0.165 120.269 120.400 0.057 0.000 2.076 25 K HA -0.021 4.297 4.320 -0.002 0.000 0.204 25 K C 1.865 178.487 176.600 0.037 0.000 1.051 25 K CA 1.504 57.812 56.287 0.036 0.000 0.949 25 K CB 0.113 32.623 32.500 0.016 0.000 0.726 25 K HN 0.012 nan 8.250 nan 0.000 0.443 26 S N -0.392 115.328 115.700 0.033 0.000 2.395 26 S HA -0.014 4.454 4.470 -0.002 0.000 0.225 26 S C 0.271 174.889 174.600 0.031 0.000 1.027 26 S CA 0.129 58.332 58.200 0.005 0.000 0.965 26 S CB -0.227 62.947 63.200 -0.043 0.000 0.812 26 S HN 0.267 nan 8.310 nan 0.000 0.482 27 Y N 2.524 122.845 120.300 0.034 0.000 2.712 27 Y HA 0.086 4.634 4.550 -0.003 0.000 0.333 27 Y C 0.792 176.712 175.900 0.033 0.000 1.225 27 Y CA 0.154 58.287 58.100 0.054 0.000 1.499 27 Y CB 0.432 38.932 38.460 0.067 0.000 1.288 27 Y HN -0.038 nan 8.280 nan 0.000 0.575 28 R N 5.472 126.183 120.500 0.352 0.000 2.575 28 R HA 0.238 4.577 4.340 -0.002 0.000 0.293 28 R C -1.167 175.210 176.300 0.128 0.000 0.983 28 R CA -0.654 55.481 56.100 0.059 0.000 0.887 28 R CB 1.477 31.754 30.300 -0.038 0.000 1.184 28 R HN 0.820 nan 8.270 nan 0.000 0.445 29 W N 2.779 123.980 121.300 -0.165 0.000 2.719 29 W HA 0.620 5.278 4.660 -0.003 0.000 0.352 29 W C -1.506 174.819 176.519 -0.323 0.000 1.085 29 W CA -1.042 56.255 57.345 -0.080 0.000 1.187 29 W CB 0.586 30.015 29.460 -0.052 0.000 1.417 29 W HN 0.389 nan 8.180 nan 0.000 0.557 30 Y N 1.281 121.908 120.300 0.545 0.000 2.477 30 Y HA 0.323 4.871 4.550 -0.003 0.000 0.347 30 Y C 0.798 177.022 175.900 0.539 0.000 0.981 30 Y CA -0.884 57.441 58.100 0.374 0.000 1.033 30 Y CB 2.444 41.072 38.460 0.280 0.000 1.245 30 Y HN 0.470 nan 8.280 nan 0.000 0.455 31 S N 1.296 117.360 115.700 0.606 0.000 2.645 31 S HA 0.323 4.791 4.470 -0.002 0.000 0.266 31 S C -2.156 172.665 174.600 0.369 0.000 1.258 31 S CA -1.148 57.348 58.200 0.493 0.000 0.990 31 S CB 1.473 64.941 63.200 0.447 0.000 0.967 31 S HN 0.431 nan 8.310 nan 0.000 0.556 32 P HA -0.173 nan 4.420 nan 0.000 0.218 32 P C 1.602 178.938 177.300 0.060 0.000 1.154 32 P CA 1.710 64.887 63.100 0.127 0.000 0.872 32 P CB -0.401 31.353 31.700 0.089 0.000 0.790 33 V N -5.930 114.002 119.914 0.029 0.000 3.305 33 V HA -0.012 4.107 4.120 -0.002 0.000 0.269 33 V C 1.204 177.074 176.094 -0.375 0.000 1.157 33 V CA 1.473 63.665 62.300 -0.181 0.000 1.157 33 V CB -1.599 30.060 31.823 -0.274 0.000 0.772 33 V HN -0.008 nan 8.190 nan 0.000 0.498 34 F N 1.101 121.106 119.950 0.091 0.000 2.735 34 F HA 0.495 5.020 4.527 -0.002 0.000 0.308 34 F C 0.931 176.707 175.800 -0.039 0.000 1.112 34 F CA 0.258 58.301 58.000 0.070 0.000 1.235 34 F CB 0.749 39.877 39.000 0.213 0.000 1.027 34 F HN 0.318 nan 8.300 nan 0.000 0.528 35 S N -0.377 115.351 115.700 0.047 0.000 2.685 35 S HA 0.533 5.002 4.470 -0.002 0.000 0.282 35 S C -2.490 171.966 174.600 -0.241 0.000 1.159 35 S CA -1.034 57.060 58.200 -0.175 0.000 0.833 35 S CB 1.894 65.021 63.200 -0.122 0.000 1.151 35 S HN -0.117 nan 8.310 nan 0.000 0.485 36 P HA 0.317 nan 4.420 nan 0.000 0.267 36 P C -0.038 177.148 177.300 -0.190 0.000 1.289 36 P CA -0.032 62.905 63.100 -0.271 0.000 0.866 36 P CB 0.309 31.835 31.700 -0.291 0.000 1.309 37 R N 0.406 120.791 120.500 -0.193 0.000 2.854 37 R HA 0.349 4.687 4.340 -0.002 0.000 0.271 37 R C -0.305 176.026 176.300 0.051 0.000 0.994 37 R CA -0.678 55.418 56.100 -0.008 0.000 0.945 37 R CB 1.378 31.769 30.300 0.152 0.000 1.194 37 R HN -0.169 nan 8.270 nan 0.000 0.476 38 N N 2.663 121.402 118.700 0.066 0.000 3.229 38 N HA 0.144 4.882 4.740 -0.002 0.000 0.275 38 N C -1.001 174.561 175.510 0.086 0.000 1.225 38 N CA -0.206 52.883 53.050 0.066 0.000 1.119 38 N CB 0.491 39.000 38.487 0.037 0.000 1.392 38 N HN 0.276 nan 8.380 nan 0.000 0.520 39 V N -0.128 119.861 119.914 0.125 0.000 3.001 39 V HA 0.549 4.667 4.120 -0.002 0.000 0.314 39 V C -2.076 174.082 176.094 0.107 0.000 1.099 39 V CA -1.821 60.545 62.300 0.110 0.000 0.989 39 V CB 1.522 33.426 31.823 0.136 0.000 1.040 39 V HN 0.068 nan 8.190 nan 0.000 0.434 40 P HA -0.003 nan 4.420 nan 0.000 0.215 40 P C 0.046 177.349 177.300 0.006 0.000 1.153 40 P CA 1.379 64.481 63.100 0.003 0.000 0.853 40 P CB 0.110 31.753 31.700 -0.095 0.000 0.788 41 R N -1.225 119.247 120.500 -0.047 0.000 2.507 41 R HA 0.322 4.661 4.340 -0.002 0.000 0.298 41 R C -1.285 175.121 176.300 0.177 0.000 1.087 41 R CA -0.647 55.437 56.100 -0.027 0.000 0.917 41 R CB 0.819 30.696 30.300 -0.705 0.000 1.173 41 R HN -0.004 nan 8.270 nan 0.000 0.472 42 F N 2.657 122.767 119.950 0.266 0.000 2.413 42 F HA 0.401 4.927 4.527 -0.002 0.000 0.359 42 F C 0.193 176.190 175.800 0.328 0.000 1.122 42 F CA -0.489 57.661 58.000 0.250 0.000 1.160 42 F CB 0.842 40.000 39.000 0.263 0.000 1.146 42 F HN 0.601 nan 8.300 nan 0.000 0.514 43 A N 5.242 127.955 122.820 -0.179 0.000 2.395 43 A HA 0.160 4.478 4.320 -0.002 0.000 0.286 43 A C -0.432 177.177 177.584 0.043 0.000 1.193 43 A CA -0.503 51.517 52.037 -0.030 0.000 0.852 43 A CB -0.310 18.529 19.000 -0.270 0.000 1.118 43 A HN 0.721 nan 8.150 nan 0.000 0.524 44 D N 2.943 123.615 120.400 0.453 0.000 2.338 44 D HA 0.097 4.736 4.640 -0.002 0.000 0.255 44 D C 0.975 177.496 176.300 0.368 0.000 1.237 44 D CA 0.048 54.341 54.000 0.489 0.000 0.883 44 D CB 1.244 42.422 40.800 0.630 0.000 1.087 44 D HN 0.168 nan 8.370 nan 0.000 0.485 45 V N 3.706 123.787 119.914 0.278 0.000 2.720 45 V HA -0.183 3.935 4.120 -0.002 0.000 0.256 45 V C 1.919 178.089 176.094 0.126 0.000 1.082 45 V CA 1.885 64.313 62.300 0.214 0.000 1.101 45 V CB -0.204 31.761 31.823 0.237 0.000 0.693 45 V HN 0.588 nan 8.190 nan 0.000 0.479 46 S N 0.585 116.365 115.700 0.133 0.000 2.399 46 S HA -0.163 4.306 4.470 -0.002 0.000 0.231 46 S C 2.074 176.706 174.600 0.054 0.000 1.022 46 S CA 1.543 59.790 58.200 0.078 0.000 0.983 46 S CB -0.320 62.929 63.200 0.083 0.000 0.803 46 S HN 0.936 nan 8.310 nan 0.000 0.480 47 S N 1.122 116.869 115.700 0.079 0.000 2.469 47 S HA 0.009 4.478 4.470 -0.002 0.000 0.238 47 S C 1.518 176.071 174.600 -0.078 0.000 0.998 47 S CA 0.615 58.832 58.200 0.028 0.000 0.957 47 S CB -0.346 62.907 63.200 0.088 0.000 0.764 47 S HN 0.346 nan 8.310 nan 0.000 0.514 48 I N 2.544 123.044 120.570 -0.118 0.000 2.729 48 I HA -0.006 4.163 4.170 -0.002 0.000 0.256 48 I C 2.847 178.954 176.117 -0.016 0.000 1.115 48 I CA 1.602 62.832 61.300 -0.116 0.000 1.446 48 I CB -1.962 35.956 38.000 -0.137 0.000 1.176 48 I HN 0.535 nan 8.210 nan 0.000 0.446 49 T N -1.226 113.322 114.554 -0.010 0.000 2.915 49 T HA -0.093 4.256 4.350 -0.002 0.000 0.269 49 T C 1.413 176.093 174.700 -0.033 0.000 1.071 49 T CA 1.023 63.095 62.100 -0.046 0.000 1.132 49 T CB -0.413 68.395 68.868 -0.100 0.000 0.878 49 T HN 0.349 nan 8.240 nan 0.000 0.479 50 E N 1.094 121.283 120.200 -0.019 0.000 2.502 50 E HA 0.129 4.477 4.350 -0.002 0.000 0.194 50 E C 0.492 177.083 176.600 -0.014 0.000 1.062 50 E CA -0.108 56.283 56.400 -0.014 0.000 0.867 50 E CB 0.196 29.893 29.700 -0.004 0.000 0.888 50 E HN 0.386 nan 8.360 nan 0.000 0.510 51 S N 1.171 116.862 115.700 -0.016 0.000 2.488 51 S HA 0.194 4.662 4.470 -0.002 0.000 0.310 51 S C -2.023 172.573 174.600 -0.006 0.000 1.093 51 S CA -2.018 56.173 58.200 -0.014 0.000 1.129 51 S CB 0.711 63.898 63.200 -0.022 0.000 0.989 51 S HN -0.154 nan 8.310 nan 0.000 0.479 52 P HA -0.162 nan 4.420 nan 0.000 0.215 52 P C 1.306 178.610 177.300 0.007 0.000 1.157 52 P CA 0.992 64.091 63.100 -0.001 0.000 0.874 52 P CB 0.203 31.901 31.700 -0.004 0.000 0.790 53 E N -1.074 119.129 120.200 0.006 0.000 2.077 53 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 53 E C 1.543 178.154 176.600 0.018 0.000 0.989 53 E CA 1.703 58.109 56.400 0.011 0.000 0.800 53 E CB -0.315 29.388 29.700 0.005 0.000 0.746 53 E HN 0.169 nan 8.360 nan 0.000 0.452 54 T N 1.319 115.881 114.554 0.012 0.000 2.812 54 T HA -0.131 4.218 4.350 -0.002 0.000 0.264 54 T C 1.782 176.509 174.700 0.045 0.000 1.042 54 T CA 0.828 62.937 62.100 0.015 0.000 1.140 54 T CB -0.213 68.648 68.868 -0.012 0.000 0.870 54 T HN 0.083 nan 8.240 nan 0.000 0.445 55 L N 1.446 122.699 121.223 0.050 0.000 2.017 55 L HA 0.025 4.364 4.340 -0.002 0.000 0.208 55 L C 2.392 179.313 176.870 0.086 0.000 1.073 55 L CA 1.822 56.712 54.840 0.084 0.000 0.745 55 L CB -0.468 41.614 42.059 0.038 0.000 0.894 55 L HN 0.090 nan 8.230 nan 0.000 0.432 56 K N -0.958 119.477 120.400 0.058 0.000 2.097 56 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 56 K C 1.966 178.615 176.600 0.081 0.000 1.049 56 K CA 1.163 57.486 56.287 0.059 0.000 0.933 56 K CB -0.170 32.354 32.500 0.039 0.000 0.717 56 K HN 0.418 nan 8.250 nan 0.000 0.442 57 A N 1.215 124.083 122.820 0.078 0.000 1.933 57 A HA -0.119 4.199 4.320 -0.002 0.000 0.218 57 A C 2.032 179.697 177.584 0.134 0.000 1.175 57 A CA 1.331 53.426 52.037 0.098 0.000 0.628 57 A CB -0.485 18.556 19.000 0.069 0.000 0.814 57 A HN 0.329 nan 8.150 nan 0.000 0.444 58 I N -1.214 119.427 120.570 0.119 0.000 2.202 58 I HA -0.218 3.950 4.170 -0.002 0.000 0.242 58 I C 2.765 178.997 176.117 0.193 0.000 1.091 58 I CA 1.269 62.655 61.300 0.143 0.000 1.368 58 I CB -0.360 37.725 38.000 0.142 0.000 1.058 58 I HN 0.289 nan 8.210 nan 0.000 0.410 59 R N 1.298 121.897 120.500 0.166 0.000 2.080 59 R HA -0.202 4.136 4.340 -0.002 0.000 0.236 59 R C 1.755 178.131 176.300 0.126 0.000 1.137 59 R CA 2.152 58.337 56.100 0.142 0.000 0.943 59 R CB -0.678 29.683 30.300 0.101 0.000 0.846 59 R HN 0.321 nan 8.270 nan 0.000 0.431 60 D N -0.205 120.268 120.400 0.123 0.000 2.104 60 D HA -0.177 4.462 4.640 -0.002 0.000 0.194 60 D C 1.711 178.077 176.300 0.110 0.000 0.994 60 D CA 1.140 55.203 54.000 0.104 0.000 0.830 60 D CB -0.539 40.325 40.800 0.106 0.000 0.959 60 D HN 0.192 nan 8.370 nan 0.000 0.452 61 F N 1.195 121.160 119.950 0.026 0.000 2.075 61 F HA -0.123 4.406 4.527 0.003 0.000 0.297 61 F C 2.220 177.993 175.800 -0.045 0.000 1.113 61 F CA 1.245 59.243 58.000 -0.003 0.000 1.218 61 F CB -0.281 38.703 39.000 -0.027 0.000 0.984 61 F HN -0.117 nan 8.300 nan 0.000 0.472 62 L N -0.725 120.548 121.223 0.083 0.000 2.093 62 L HA -0.195 4.143 4.340 -0.002 0.000 0.208 62 L C 2.331 179.128 176.870 -0.123 0.000 1.085 62 L CA 0.804 55.600 54.840 -0.073 0.000 0.755 62 L CB -0.769 41.401 42.059 0.186 0.000 0.904 62 L HN 0.049 nan 8.230 nan 0.000 0.435 63 V N -0.390 119.530 119.914 0.009 0.000 2.343 63 V HA -0.300 3.818 4.120 -0.002 0.000 0.247 63 V C 2.403 178.462 176.094 -0.058 0.000 1.051 63 V CA 1.673 63.995 62.300 0.037 0.000 1.036 63 V CB -0.460 31.392 31.823 0.050 0.000 0.654 63 V HN 0.495 nan 8.190 nan 0.000 0.451 64 Q N -0.601 119.115 119.800 -0.140 0.000 2.167 64 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 64 Q C 2.439 178.277 176.000 -0.270 0.000 0.970 64 Q CA 1.481 57.179 55.803 -0.174 0.000 0.855 64 Q CB -0.212 28.423 28.738 -0.173 0.000 0.911 64 Q HN 0.555 nan 8.270 nan 0.000 0.438 65 R N -0.143 120.075 120.500 -0.470 0.000 2.070 65 R HA -0.175 4.164 4.340 -0.002 0.000 0.233 65 R C 1.549 177.591 176.300 -0.429 0.000 1.137 65 R CA 1.526 57.281 56.100 -0.575 0.000 0.945 65 R CB -0.127 29.644 30.300 -0.882 0.000 0.845 65 R HN 0.249 nan 8.270 nan 0.000 0.430 66 Y N 0.084 120.322 120.300 -0.103 0.000 2.439 66 Y HA 0.057 4.604 4.550 -0.005 0.000 0.292 66 Y C 2.334 178.201 175.900 -0.055 0.000 1.130 66 Y CA 0.701 58.760 58.100 -0.068 0.000 1.254 66 Y CB -0.182 38.252 38.460 -0.044 0.000 1.000 66 Y HN 0.030 nan 8.280 nan 0.000 0.554 67 R N -0.444 120.083 120.500 0.044 0.000 2.148 67 R HA 0.019 4.357 4.340 -0.002 0.000 0.223 67 R C 2.124 178.419 176.300 -0.007 0.000 1.088 67 R CA 0.872 56.983 56.100 0.018 0.000 0.985 67 R CB -0.188 30.111 30.300 -0.002 0.000 0.880 67 R HN 0.264 nan 8.270 nan 0.000 0.451 68 A N 0.211 123.007 122.820 -0.040 0.000 2.178 68 A HA 0.090 4.408 4.320 -0.002 0.000 0.211 68 A C 1.016 178.581 177.584 -0.031 0.000 1.157 68 A CA -0.144 51.866 52.037 -0.045 0.000 0.780 68 A CB -0.008 18.946 19.000 -0.077 0.000 0.828 68 A HN 0.177 nan 8.150 nan 0.000 0.476 69 M N 0.749 120.343 119.600 -0.010 0.000 2.217 69 M HA 0.372 4.851 4.480 -0.002 0.000 0.354 69 M C -0.514 175.796 176.300 0.018 0.000 1.225 69 M CA 0.244 55.551 55.300 0.012 0.000 1.137 69 M CB 0.733 33.378 32.600 0.075 0.000 1.576 69 M HN 0.130 nan 8.290 nan 0.000 0.461 70 S N 5.493 121.197 115.700 0.007 0.000 2.614 70 S HA 0.612 5.080 4.470 -0.002 0.000 0.275 70 S C -2.436 172.165 174.600 0.002 0.000 1.161 70 S CA -1.172 57.031 58.200 0.005 0.000 0.969 70 S CB 1.193 64.393 63.200 0.000 0.000 1.059 70 S HN 0.732 nan 8.310 nan 0.000 0.482 71 P HA 0.389 nan 4.420 nan 0.000 0.268 71 P C -0.413 176.894 177.300 0.011 0.000 1.205 71 P CA -0.408 62.694 63.100 0.005 0.000 0.771 71 P CB 0.571 32.272 31.700 0.003 0.000 0.858 72 A N 4.965 127.791 122.820 0.011 0.000 2.407 72 A HA 0.424 4.743 4.320 -0.002 0.000 0.248 72 A C -2.077 175.507 177.584 -0.001 0.000 1.082 72 A CA -1.141 50.907 52.037 0.018 0.000 0.785 72 A CB -0.982 18.027 19.000 0.014 0.000 1.020 72 A HN 0.434 nan 8.150 nan 0.000 0.489 73 P HA 0.134 nan 4.420 nan 0.000 0.269 73 P C 0.878 178.147 177.300 -0.052 0.000 1.215 73 P CA 0.474 63.534 63.100 -0.067 0.000 0.780 73 P CB 0.688 32.268 31.700 -0.201 0.000 0.898 74 T N -2.503 112.043 114.554 -0.013 0.000 2.990 74 T HA 0.184 4.532 4.350 -0.002 0.000 0.249 74 T C 0.195 174.773 174.700 -0.202 0.000 1.039 74 T CA 0.401 62.473 62.100 -0.047 0.000 1.036 74 T CB -0.289 68.627 68.868 0.080 0.000 0.994 74 T HN 0.386 nan 8.240 nan 0.000 0.489 75 H N -0.440 118.581 119.070 -0.081 0.000 3.016 75 H HA 0.666 5.221 4.556 -0.002 0.000 0.362 75 H C -1.336 173.934 175.328 -0.098 0.000 1.233 75 H CA -1.104 54.899 56.048 -0.076 0.000 1.124 75 H CB 1.426 31.140 29.762 -0.080 0.000 1.850 75 H HN 0.042 nan 8.280 nan 0.000 0.549 76 I N 2.544 123.159 120.570 0.075 0.000 2.418 76 I HA 0.196 4.364 4.170 -0.002 0.000 0.287 76 I C -0.952 175.142 176.117 -0.039 0.000 1.008 76 I CA -0.563 60.767 61.300 0.050 0.000 1.104 76 I CB 1.509 39.630 38.000 0.202 0.000 1.264 76 I HN 0.336 nan 8.210 nan 0.000 0.438 77 L N 6.555 127.742 121.223 -0.060 0.000 2.295 77 L HA 0.771 5.110 4.340 -0.002 0.000 0.281 77 L C 0.127 177.001 176.870 0.007 0.000 1.018 77 L CA 0.117 54.886 54.840 -0.117 0.000 0.841 77 L CB 1.238 43.297 42.059 -0.000 0.000 1.218 77 L HN 0.647 nan 8.230 nan 0.000 0.424 78 G N 3.722 112.519 108.800 -0.005 0.000 2.389 78 G HA2 0.483 4.442 3.960 -0.002 0.000 0.317 78 G HA3 0.483 4.442 3.960 -0.002 0.000 0.317 78 G C -0.944 174.335 174.900 0.631 0.000 1.137 78 G CA -0.460 44.892 45.100 0.421 0.000 0.870 78 G HN 0.349 nan 8.290 nan 0.000 0.496 79 F N 0.702 120.793 119.950 0.235 0.000 2.396 79 F HA 0.272 4.798 4.527 -0.002 0.000 0.343 79 F C 0.658 176.325 175.800 -0.222 0.000 1.104 79 F CA -1.944 56.093 58.000 0.062 0.000 1.161 79 F CB 1.342 40.357 39.000 0.026 0.000 1.146 79 F HN 0.286 nan 8.300 nan 0.000 0.522 80 D N 1.815 122.087 120.400 -0.212 0.000 2.401 80 D HA 0.313 4.952 4.640 -0.002 0.000 0.254 80 D C 0.405 176.507 176.300 -0.329 0.000 1.192 80 D CA 0.303 53.871 54.000 -0.721 0.000 0.885 80 D CB 1.268 41.898 40.800 -0.283 0.000 1.147 80 D HN 0.626 nan 8.370 nan 0.000 0.478 81 A N 4.913 127.531 122.820 -0.336 0.000 2.287 81 A HA 0.083 4.402 4.320 -0.002 0.000 0.214 81 A C 1.893 179.293 177.584 -0.306 0.000 1.228 81 A CA -0.169 51.505 52.037 -0.605 0.000 0.939 81 A CB 0.253 19.107 19.000 -0.244 0.000 0.992 81 A HN 0.567 nan 8.150 nan 0.000 0.502 82 R N 0.023 120.483 120.500 -0.067 0.000 2.189 82 R HA -0.059 4.279 4.340 -0.002 0.000 0.223 82 R C 2.006 178.443 176.300 0.228 0.000 1.092 82 R CA 0.975 57.134 56.100 0.099 0.000 0.989 82 R CB -0.231 30.168 30.300 0.166 0.000 0.876 82 R HN 0.458 nan 8.270 nan 0.000 0.457 83 G N 0.373 109.290 108.800 0.195 0.000 2.484 83 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.218 83 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.218 83 G C 0.980 176.188 174.900 0.514 0.000 1.130 83 G CA 0.061 45.367 45.100 0.342 0.000 0.784 83 G HN 0.142 nan 8.290 nan 0.000 0.543 84 F N 0.887 120.971 119.950 0.223 0.000 2.365 84 F HA 0.157 4.683 4.527 -0.003 0.000 0.300 84 F C 2.407 178.114 175.800 -0.154 0.000 1.090 84 F CA -0.137 57.915 58.000 0.087 0.000 1.408 84 F CB -0.625 38.444 39.000 0.115 0.000 1.060 84 F HN 0.095 nan 8.300 nan 0.000 0.534 85 L N -2.134 119.088 121.223 -0.002 0.000 2.291 85 L HA -0.136 4.202 4.340 -0.002 0.000 0.214 85 L C 1.748 178.238 176.870 -0.634 0.000 1.120 85 L CA 0.998 55.597 54.840 -0.401 0.000 0.799 85 L CB -0.470 41.189 42.059 -0.668 0.000 0.925 85 L HN -0.003 nan 8.230 nan 0.000 0.446 86 F N -1.687 118.266 119.950 0.004 0.000 2.637 86 F HA 0.269 4.794 4.527 -0.003 0.000 0.284 86 F C 2.369 178.141 175.800 -0.048 0.000 1.105 86 F CA 0.350 58.346 58.000 -0.006 0.000 1.356 86 F CB -0.976 38.046 39.000 0.037 0.000 1.096 86 F HN -0.131 nan 8.300 nan 0.000 0.616 87 G N 1.923 110.772 108.800 0.081 0.000 2.480 87 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.216 87 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.216 87 G C -0.711 174.006 174.900 -0.304 0.000 1.200 87 G CA 1.056 46.138 45.100 -0.031 0.000 0.782 87 G HN 0.184 nan 8.290 nan 0.000 0.554 88 P HA -0.160 nan 4.420 nan 0.000 0.216 88 P C 2.257 179.443 177.300 -0.190 0.000 1.153 88 P CA 1.942 64.746 63.100 -0.494 0.000 0.858 88 P CB -0.225 31.153 31.700 -0.537 0.000 0.789 89 M N -3.340 116.181 119.600 -0.131 0.000 2.476 89 M HA -0.019 4.460 4.480 -0.002 0.000 0.262 89 M C 1.647 177.951 176.300 0.007 0.000 1.079 89 M CA 1.902 57.173 55.300 -0.048 0.000 1.104 89 M CB -0.875 31.708 32.600 -0.028 0.000 1.409 89 M HN -0.110 nan 8.290 nan 0.000 0.467 90 I N 1.084 121.673 120.570 0.032 0.000 2.429 90 I HA 0.002 4.171 4.170 -0.002 0.000 0.247 90 I C 2.921 179.074 176.117 0.060 0.000 1.099 90 I CA 0.793 62.144 61.300 0.084 0.000 1.422 90 I CB -0.469 37.621 38.000 0.149 0.000 1.112 90 I HN 0.363 nan 8.210 nan 0.000 0.430 91 A N 0.299 123.144 122.820 0.041 0.000 1.933 91 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 91 A C 2.475 180.069 177.584 0.016 0.000 1.175 91 A CA 1.730 53.792 52.037 0.042 0.000 0.628 91 A CB -1.017 18.043 19.000 0.100 0.000 0.814 91 A HN 0.270 nan 8.150 nan 0.000 0.444 92 V N 0.021 119.933 119.914 -0.003 0.000 2.490 92 V HA -0.178 3.941 4.120 -0.002 0.000 0.250 92 V C 2.319 178.413 176.094 -0.000 0.000 1.061 92 V CA 2.469 64.764 62.300 -0.009 0.000 1.064 92 V CB -0.501 31.308 31.823 -0.024 0.000 0.670 92 V HN 0.570 nan 8.190 nan 0.000 0.461 93 E N -0.082 120.125 120.200 0.011 0.000 2.076 93 E HA -0.020 4.328 4.350 -0.002 0.000 0.190 93 E C 2.060 178.670 176.600 0.018 0.000 0.979 93 E CA 1.048 57.458 56.400 0.016 0.000 0.807 93 E CB -0.225 29.492 29.700 0.028 0.000 0.761 93 E HN 0.555 nan 8.360 nan 0.000 0.454 94 L N 0.524 121.762 121.223 0.025 0.000 2.478 94 L HA 0.019 4.357 4.340 -0.002 0.000 0.223 94 L C 0.117 176.985 176.870 -0.003 0.000 1.140 94 L CA 0.295 55.147 54.840 0.020 0.000 0.842 94 L CB -0.412 41.664 42.059 0.030 0.000 0.953 94 L HN 0.073 nan 8.230 nan 0.000 0.452 95 E N 0.963 121.159 120.200 -0.007 0.000 2.340 95 E HA -0.214 4.135 4.350 -0.002 0.000 0.240 95 E C -0.324 176.251 176.600 -0.042 0.000 1.154 95 E CA 0.440 56.828 56.400 -0.020 0.000 0.717 95 E CB -1.594 28.096 29.700 -0.018 0.000 1.250 95 E HN 0.639 nan 8.360 nan 0.000 0.386 96 I N -4.555 115.986 120.570 -0.049 0.000 2.934 96 I HA 0.706 4.875 4.170 -0.002 0.000 0.306 96 I C -2.589 173.482 176.117 -0.077 0.000 1.110 96 I CA -3.152 58.085 61.300 -0.105 0.000 1.019 96 I CB 1.886 39.806 38.000 -0.134 0.000 1.227 96 I HN -0.320 nan 8.210 nan 0.000 0.434 97 P HA 0.153 nan 4.420 nan 0.000 0.269 97 P C -1.297 176.047 177.300 0.073 0.000 1.215 97 P CA 0.209 63.286 63.100 -0.038 0.000 0.780 97 P CB 0.244 31.897 31.700 -0.078 0.000 0.898 98 F N 3.427 123.365 119.950 -0.020 0.000 2.403 98 F HA 0.426 4.951 4.527 -0.004 0.000 0.355 98 F C -0.978 174.822 175.800 -0.001 0.000 1.119 98 F CA -0.814 57.181 58.000 -0.008 0.000 1.007 98 F CB 0.752 39.730 39.000 -0.036 0.000 1.194 98 F HN -0.028 nan 8.300 nan 0.000 0.443 99 V N 6.542 126.085 119.914 -0.618 0.000 2.617 99 V HA 0.387 4.505 4.120 -0.002 0.000 0.298 99 V C -0.429 175.250 176.094 -0.692 0.000 1.048 99 V CA -0.794 61.231 62.300 -0.459 0.000 0.964 99 V CB 1.569 33.268 31.823 -0.207 0.000 1.004 99 V HN 0.515 nan 8.190 nan 0.000 0.466 100 L N 4.301 125.318 121.223 -0.343 0.000 2.282 100 L HA 0.547 4.885 4.340 -0.002 0.000 0.288 100 L C -0.160 176.758 176.870 0.080 0.000 1.033 100 L CA 0.106 54.876 54.840 -0.116 0.000 0.807 100 L CB 1.297 43.302 42.059 -0.091 0.000 1.209 100 L HN 0.633 nan 8.230 nan 0.000 0.423 101 M N 4.967 124.702 119.600 0.225 0.000 2.061 101 M HA 0.545 5.023 4.480 -0.002 0.000 0.346 101 M C -0.865 175.519 176.300 0.139 0.000 1.112 101 M CA -0.061 55.310 55.300 0.118 0.000 1.021 101 M CB 0.237 32.861 32.600 0.039 0.000 1.530 101 M HN 0.621 nan 8.290 nan 0.000 0.437 102 R N 3.040 123.595 120.500 0.092 0.000 2.831 102 R HA 0.565 4.903 4.340 -0.002 0.000 0.266 102 R C -1.054 175.263 176.300 0.028 0.000 1.051 102 R CA -1.254 54.895 56.100 0.082 0.000 0.943 102 R CB 1.676 32.072 30.300 0.160 0.000 1.228 102 R HN 0.563 nan 8.270 nan 0.000 0.467 103 K N 0.344 120.756 120.400 0.021 0.000 2.276 103 K HA 0.147 4.465 4.320 -0.002 0.000 0.259 103 K C 1.080 177.693 176.600 0.021 0.000 1.001 103 K CA 0.322 56.614 56.287 0.009 0.000 0.927 103 K CB 0.810 33.315 32.500 0.008 0.000 0.969 103 K HN 0.712 nan 8.250 nan 0.000 0.490 104 A N 2.109 124.938 122.820 0.014 0.000 1.940 104 A HA -0.199 4.119 4.320 -0.002 0.000 0.219 104 A C 1.359 178.956 177.584 0.023 0.000 1.176 104 A CA 2.177 54.225 52.037 0.018 0.000 0.631 104 A CB -0.574 18.434 19.000 0.012 0.000 0.814 104 A HN 0.903 nan 8.150 nan 0.000 0.446 105 D N -1.555 118.858 120.400 0.022 0.000 2.371 105 D HA -0.029 4.610 4.640 -0.002 0.000 0.234 105 D C 1.091 177.411 176.300 0.033 0.000 1.049 105 D CA 0.622 54.636 54.000 0.024 0.000 0.907 105 D CB 0.066 40.878 40.800 0.019 0.000 0.891 105 D HN 0.302 nan 8.370 nan 0.000 0.531 106 K N -0.815 119.611 120.400 0.043 0.000 2.502 106 K HA 0.160 4.479 4.320 -0.002 0.000 0.211 106 K C 0.037 176.678 176.600 0.067 0.000 1.259 106 K CA -0.260 56.064 56.287 0.061 0.000 0.983 106 K CB 0.487 33.035 32.500 0.081 0.000 1.054 106 K HN 0.023 nan 8.250 nan 0.000 0.572 107 N N 0.960 119.694 118.700 0.056 0.000 2.487 107 N HA 0.388 5.127 4.740 -0.002 0.000 0.292 107 N C -0.942 174.591 175.510 0.037 0.000 1.108 107 N CA -0.160 52.920 53.050 0.051 0.000 0.956 107 N CB 1.684 40.200 38.487 0.048 0.000 1.176 107 N HN 0.035 nan 8.380 nan 0.000 0.484 108 A N 0.243 123.083 122.820 0.033 0.000 2.294 108 A HA 0.858 5.177 4.320 -0.002 0.000 0.330 108 A C 0.644 178.244 177.584 0.027 0.000 1.133 108 A CA 0.217 52.270 52.037 0.026 0.000 0.836 108 A CB 0.321 19.335 19.000 0.024 0.000 1.190 108 A HN 0.876 nan 8.150 nan 0.000 0.492 109 G N -0.795 108.019 108.800 0.023 0.000 2.660 109 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.215 109 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.215 109 G C -0.466 174.449 174.900 0.024 0.000 1.345 109 G CA -0.344 44.772 45.100 0.025 0.000 0.877 109 G HN 1.135 nan 8.290 nan 0.000 0.549 110 L N 0.557 121.796 121.223 0.027 0.000 2.360 110 L HA 0.498 4.837 4.340 -0.002 0.000 0.276 110 L C 0.747 177.656 176.870 0.065 0.000 1.121 110 L CA -0.288 54.559 54.840 0.011 0.000 0.845 110 L CB 0.376 42.406 42.059 -0.049 0.000 1.143 110 L HN 0.429 nan 8.230 nan 0.000 0.452 111 L N 4.488 125.741 121.223 0.050 0.000 2.313 111 L HA 0.622 4.961 4.340 -0.002 0.000 0.268 111 L C -0.412 176.509 176.870 0.086 0.000 1.010 111 L CA -0.810 54.073 54.840 0.070 0.000 0.814 111 L CB 2.188 44.271 42.059 0.039 0.000 1.304 111 L HN 0.438 nan 8.230 nan 0.000 0.441 112 I N 1.386 122.006 120.570 0.083 0.000 2.406 112 I HA 0.413 4.582 4.170 -0.002 0.000 0.290 112 I C -0.380 175.755 176.117 0.030 0.000 0.999 112 I CA -0.601 60.745 61.300 0.076 0.000 1.124 112 I CB 1.800 39.846 38.000 0.076 0.000 1.289 112 I HN 0.651 nan 8.210 nan 0.000 0.441 113 R N 3.869 124.382 120.500 0.022 0.000 2.604 113 R HA 0.666 5.005 4.340 -0.002 0.000 0.287 113 R C -0.197 176.100 176.300 -0.005 0.000 0.970 113 R CA -0.652 55.450 56.100 0.003 0.000 0.946 113 R CB 1.546 31.848 30.300 0.004 0.000 1.127 113 R HN 0.656 nan 8.270 nan 0.000 0.473 114 S N 0.988 116.672 115.700 -0.028 0.000 2.624 114 S HA 0.131 4.600 4.470 -0.002 0.000 0.263 114 S C -0.243 174.348 174.600 -0.015 0.000 1.287 114 S CA -0.753 57.425 58.200 -0.037 0.000 0.990 114 S CB 0.751 63.900 63.200 -0.085 0.000 0.950 114 S HN 0.772 nan 8.310 nan 0.000 0.561 115 E N 1.810 122.008 120.200 -0.004 0.000 2.795 115 E HA 0.304 4.653 4.350 -0.002 0.000 0.226 115 E C -2.466 174.159 176.600 0.040 0.000 1.088 115 E CA -1.859 54.562 56.400 0.034 0.000 0.812 115 E CB 0.944 30.686 29.700 0.070 0.000 1.328 115 E HN 0.570 nan 8.360 nan 0.000 0.410 116 P HA -0.058 nan 4.420 nan 0.000 0.270 116 P C -0.440 176.953 177.300 0.155 0.000 1.223 116 P CA 0.152 63.240 63.100 -0.020 0.000 0.785 116 P CB 0.865 32.545 31.700 -0.033 0.000 0.923 117 Y N -0.553 119.754 120.300 0.012 0.000 2.299 117 Y HA 0.080 4.628 4.550 -0.002 0.000 0.335 117 Y C 1.615 177.525 175.900 0.015 0.000 1.287 117 Y CA -1.055 57.056 58.100 0.018 0.000 1.424 117 Y CB 0.534 39.007 38.460 0.022 0.000 1.326 117 Y HN 0.350 nan 8.280 nan 0.000 0.567 118 E N 1.592 121.900 120.200 0.180 0.000 2.415 118 E HA -0.018 4.331 4.350 -0.002 0.000 0.262 118 E C -0.692 175.973 176.600 0.109 0.000 1.038 118 E CA -0.314 56.148 56.400 0.103 0.000 0.921 118 E CB 0.402 30.138 29.700 0.060 0.000 0.950 118 E HN 0.357 nan 8.360 nan 0.000 0.438 119 K N 2.072 122.523 120.400 0.085 0.000 2.379 119 K HA 0.108 4.426 4.320 -0.002 0.000 0.284 119 K C -0.446 176.211 176.600 0.094 0.000 1.044 119 K CA 0.025 56.360 56.287 0.079 0.000 0.974 119 K CB 0.495 33.031 32.500 0.060 0.000 0.962 119 K HN 0.385 nan 8.250 nan 0.000 0.474 120 E N 3.287 123.544 120.200 0.095 0.000 1.972 120 E HA -0.013 4.336 4.350 -0.002 0.000 0.292 120 E C -0.947 175.762 176.600 0.183 0.000 1.193 120 E CA -0.335 56.132 56.400 0.111 0.000 1.228 120 E CB -0.574 29.175 29.700 0.082 0.000 1.167 120 E HN 0.466 nan 8.360 nan 0.000 0.479 121 Y N 1.223 121.532 120.300 0.014 0.000 2.502 121 Y HA -0.447 4.101 4.550 -0.003 0.000 0.293 121 Y C 0.924 176.833 175.900 0.014 0.000 1.693 121 Y CA 1.068 59.175 58.100 0.012 0.000 1.424 121 Y CB -0.179 38.286 38.460 0.009 0.000 2.066 121 Y HN 0.532 nan 8.280 nan 0.000 0.254 122 K N 0.684 120.724 120.400 -0.600 0.000 3.274 122 K HA -0.295 4.024 4.320 -0.002 0.000 0.300 122 K C 0.348 176.823 176.600 -0.208 0.000 1.230 122 K CA 2.170 58.207 56.287 -0.417 0.000 0.884 122 K CB -1.219 31.171 32.500 -0.182 0.000 1.242 122 K HN 0.799 nan 8.250 nan 0.000 0.467 123 E N -3.156 116.947 120.200 -0.161 0.000 3.180 123 E HA -0.273 4.076 4.350 -0.002 0.000 0.321 123 E C -0.029 176.557 176.600 -0.024 0.000 1.452 123 E CA 1.745 58.106 56.400 -0.065 0.000 1.710 123 E CB -1.598 28.060 29.700 -0.070 0.000 1.867 123 E HN 1.310 nan 8.360 nan 0.000 0.513 124 A N -0.721 122.089 122.820 -0.016 0.000 2.429 124 A HA 0.053 4.371 4.320 -0.002 0.000 0.290 124 A C 0.262 177.852 177.584 0.009 0.000 1.439 124 A CA 1.040 53.077 52.037 -0.000 0.000 0.731 124 A CB -2.045 16.956 19.000 0.002 0.000 1.138 124 A HN 1.645 nan 8.150 nan 0.000 0.384 125 A N 1.903 124.728 122.820 0.009 0.000 2.524 125 A HA 0.525 4.843 4.320 -0.002 0.000 0.250 125 A C -0.964 176.625 177.584 0.009 0.000 1.078 125 A CA -0.095 51.951 52.037 0.014 0.000 0.761 125 A CB -0.395 18.612 19.000 0.012 0.000 1.012 125 A HN 0.709 nan 8.150 nan 0.000 0.500 126 P HA 0.277 nan 4.420 nan 0.000 0.271 126 P C -0.573 176.718 177.300 -0.014 0.000 1.218 126 P CA -0.071 63.026 63.100 -0.005 0.000 0.780 126 P CB 0.577 32.276 31.700 0.000 0.000 0.901 127 E N 0.550 120.731 120.200 -0.032 0.000 2.227 127 E HA 0.317 4.666 4.350 -0.002 0.000 0.282 127 E C -0.708 175.861 176.600 -0.052 0.000 1.015 127 E CA -0.902 55.475 56.400 -0.037 0.000 0.823 127 E CB 0.892 30.565 29.700 -0.046 0.000 1.081 127 E HN 0.072 nan 8.360 nan 0.000 0.396 128 V N 4.904 124.796 119.914 -0.037 0.000 2.432 128 V HA 0.164 4.283 4.120 -0.002 0.000 0.271 128 V C 0.089 176.153 176.094 -0.050 0.000 1.046 128 V CA -0.254 62.023 62.300 -0.039 0.000 0.945 128 V CB 0.476 32.289 31.823 -0.017 0.000 0.992 128 V HN 0.671 nan 8.190 nan 0.000 0.471 129 M N 4.162 123.717 119.600 -0.076 0.000 2.705 129 M HA 0.672 5.151 4.480 -0.002 0.000 0.311 129 M C 0.065 176.329 176.300 -0.061 0.000 1.214 129 M CA -0.335 54.914 55.300 -0.085 0.000 0.920 129 M CB 2.060 34.563 32.600 -0.163 0.000 1.687 129 M HN 0.811 nan 8.290 nan 0.000 0.481 130 T N -0.601 113.928 114.554 -0.042 0.000 2.816 130 T HA 0.918 5.267 4.350 -0.002 0.000 0.299 130 T C -0.772 173.921 174.700 -0.011 0.000 1.230 130 T CA -0.844 61.245 62.100 -0.019 0.000 1.007 130 T CB 2.103 70.974 68.868 0.004 0.000 1.289 130 T HN 0.752 nan 8.240 nan 0.000 0.508 131 I N -2.051 118.516 120.570 -0.006 0.000 2.894 131 I HA 0.666 4.834 4.170 -0.002 0.000 0.302 131 I C -0.444 175.679 176.117 0.011 0.000 1.188 131 I CA -1.553 59.742 61.300 -0.009 0.000 1.014 131 I CB 2.340 40.316 38.000 -0.041 0.000 1.242 131 I HN 0.810 nan 8.210 nan 0.000 0.430 132 R N 2.595 123.103 120.500 0.012 0.000 2.537 132 R HA 0.142 4.481 4.340 -0.002 0.000 0.280 132 R C -1.092 175.246 176.300 0.063 0.000 1.058 132 R CA -0.279 55.849 56.100 0.047 0.000 1.057 132 R CB 0.495 30.817 30.300 0.036 0.000 0.973 132 R HN 0.745 nan 8.270 nan 0.000 0.438 133 Y N 3.587 123.875 120.300 -0.020 0.000 2.650 133 Y HA 0.092 4.641 4.550 -0.001 0.000 0.331 133 Y C 1.160 177.047 175.900 -0.021 0.000 1.165 133 Y CA 1.846 59.933 58.100 -0.021 0.000 1.473 133 Y CB 0.535 38.987 38.460 -0.014 0.000 1.224 133 Y HN 0.957 nan 8.280 nan 0.000 0.533 134 G N 2.655 111.241 108.800 -0.357 0.000 2.176 134 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.253 134 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.253 134 G C 1.149 175.983 174.900 -0.110 0.000 0.979 134 G CA 0.765 45.730 45.100 -0.224 0.000 0.641 134 G HN 1.107 nan 8.290 nan 0.000 0.530 135 S N -0.680 114.963 115.700 -0.095 0.000 2.423 135 S HA 0.312 4.781 4.470 -0.002 0.000 0.231 135 S C 0.946 175.471 174.600 -0.125 0.000 1.014 135 S CA 1.126 59.288 58.200 -0.064 0.000 0.965 135 S CB 0.180 63.345 63.200 -0.058 0.000 0.785 135 S HN 0.687 nan 8.310 nan 0.000 0.495 136 I N 1.442 121.873 120.570 -0.232 0.000 2.447 136 I HA 0.571 4.740 4.170 -0.002 0.000 0.287 136 I C 0.545 176.492 176.117 -0.282 0.000 1.023 136 I CA -0.797 60.257 61.300 -0.409 0.000 1.083 136 I CB 1.889 39.639 38.000 -0.417 0.000 1.245 136 I HN 0.223 nan 8.210 nan 0.000 0.434 137 G N 4.227 112.894 108.800 -0.221 0.000 2.531 137 G HA2 0.345 4.304 3.960 -0.002 0.000 0.313 137 G HA3 0.345 4.304 3.960 -0.002 0.000 0.313 137 G C -0.664 174.170 174.900 -0.111 0.000 1.238 137 G CA -0.696 44.322 45.100 -0.137 0.000 0.994 137 G HN 0.590 nan 8.290 nan 0.000 0.493 138 K N -0.566 119.785 120.400 -0.081 0.000 2.484 138 K HA 0.334 4.652 4.320 -0.002 0.000 0.280 138 K C 1.274 177.853 176.600 -0.034 0.000 1.013 138 K CA 1.152 57.405 56.287 -0.056 0.000 1.029 138 K CB -0.014 32.462 32.500 -0.040 0.000 0.902 138 K HN 1.223 nan 8.250 nan 0.000 0.481 139 G N 2.212 110.994 108.800 -0.029 0.000 2.199 139 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.254 139 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.254 139 G C -0.047 174.851 174.900 -0.004 0.000 0.982 139 G CA 0.305 45.397 45.100 -0.013 0.000 0.632 139 G HN 0.647 nan 8.290 nan 0.000 0.529 140 S N 0.317 116.005 115.700 -0.019 0.000 2.579 140 S HA 0.535 5.004 4.470 -0.002 0.000 0.275 140 S C 0.596 175.194 174.600 -0.003 0.000 1.345 140 S CA 0.024 58.228 58.200 0.008 0.000 1.031 140 S CB 0.860 63.981 63.200 -0.133 0.000 0.892 140 S HN 0.494 nan 8.310 nan 0.000 0.529 141 R N 1.490 122.012 120.500 0.038 0.000 2.358 141 R HA 0.432 4.770 4.340 -0.002 0.000 0.309 141 R C -1.469 174.830 176.300 -0.001 0.000 1.026 141 R CA -0.442 55.659 56.100 0.002 0.000 0.909 141 R CB 1.128 31.428 30.300 -0.000 0.000 1.153 141 R HN 0.324 nan 8.270 nan 0.000 0.515 142 V N 3.576 123.468 119.914 -0.037 0.000 2.427 142 V HA 0.319 4.437 4.120 -0.002 0.000 0.286 142 V C 0.253 176.293 176.094 -0.091 0.000 1.034 142 V CA -0.903 61.366 62.300 -0.052 0.000 0.893 142 V CB 1.935 33.715 31.823 -0.073 0.000 0.982 142 V HN 0.379 nan 8.190 nan 0.000 0.452 143 V N 6.136 125.970 119.914 -0.133 0.000 2.383 143 V HA 0.365 4.484 4.120 -0.002 0.000 0.275 143 V C -0.157 175.864 176.094 -0.121 0.000 1.036 143 V CA -0.454 61.735 62.300 -0.185 0.000 0.889 143 V CB 1.296 32.883 31.823 -0.393 0.000 0.985 143 V HN 0.559 nan 8.190 nan 0.000 0.459 144 L N 6.157 127.307 121.223 -0.122 0.000 2.312 144 L HA 0.603 4.942 4.340 -0.002 0.000 0.281 144 L C -0.268 176.428 176.870 -0.289 0.000 1.070 144 L CA 0.260 55.002 54.840 -0.163 0.000 0.805 144 L CB 1.284 43.298 42.059 -0.075 0.000 1.174 144 L HN 0.563 nan 8.230 nan 0.000 0.434 145 I N 1.990 122.285 120.570 -0.459 0.000 2.722 145 I HA 0.524 4.693 4.170 -0.002 0.000 0.295 145 I C -1.688 174.127 176.117 -0.503 0.000 1.161 145 I CA -0.181 60.912 61.300 -0.345 0.000 1.032 145 I CB 2.040 40.020 38.000 -0.034 0.000 1.244 145 I HN 0.574 nan 8.210 nan 0.000 0.421 146 D N 3.556 123.770 120.400 -0.310 0.000 2.639 146 D HA 0.185 4.824 4.640 -0.002 0.000 0.271 146 D C -0.256 176.017 176.300 -0.044 0.000 1.254 146 D CA -0.201 53.721 54.000 -0.130 0.000 0.810 146 D CB 1.829 42.561 40.800 -0.114 0.000 1.351 146 D HN 0.618 nan 8.370 nan 0.000 0.427 147 D N -0.330 120.105 120.400 0.058 0.000 2.120 147 D HA -0.029 4.609 4.640 -0.002 0.000 0.202 147 D C 0.358 176.661 176.300 0.004 0.000 0.972 147 D CA 0.945 54.953 54.000 0.014 0.000 0.837 147 D CB 0.076 40.997 40.800 0.202 0.000 0.989 147 D HN 0.084 nan 8.370 nan 0.000 0.469 148 V N 1.104 121.034 119.914 0.026 0.000 2.487 148 V HA 0.315 4.434 4.120 -0.002 0.000 0.298 148 V C -0.706 175.401 176.094 0.023 0.000 1.028 148 V CA -1.060 61.240 62.300 0.000 0.000 0.860 148 V CB 2.011 33.806 31.823 -0.047 0.000 0.991 148 V HN 0.159 nan 8.190 nan 0.000 0.427 149 L N 5.148 126.382 121.223 0.019 0.000 2.255 149 L HA 0.788 5.127 4.340 -0.002 0.000 0.289 149 L C 0.442 177.314 176.870 0.002 0.000 1.046 149 L CA 0.624 55.488 54.840 0.041 0.000 0.816 149 L CB 0.853 42.949 42.059 0.062 0.000 1.197 149 L HN 0.770 nan 8.230 nan 0.000 0.427 150 A N 2.838 125.662 122.820 0.006 0.000 2.392 150 A HA 0.209 4.528 4.320 -0.002 0.000 0.217 150 A C 1.534 179.104 177.584 -0.024 0.000 2.391 150 A CA 0.763 52.795 52.037 -0.009 0.000 1.329 150 A CB -0.467 18.535 19.000 0.003 0.000 1.199 150 A HN 0.689 nan 8.150 nan 0.000 0.527 151 T N -3.624 110.920 114.554 -0.016 0.000 3.067 151 T HA 0.382 4.731 4.350 -0.002 0.000 0.261 151 T C 1.418 176.089 174.700 -0.048 0.000 1.110 151 T CA 1.384 63.462 62.100 -0.035 0.000 1.113 151 T CB 0.174 69.030 68.868 -0.020 0.000 0.917 151 T HN 2.113 nan 8.240 nan 0.000 0.499 152 G N 0.217 109.003 108.800 -0.023 0.000 2.176 152 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.253 152 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.253 152 G C 1.127 176.005 174.900 -0.037 0.000 0.979 152 G CA 0.090 45.182 45.100 -0.012 0.000 0.641 152 G HN 0.913 nan 8.290 nan 0.000 0.530 153 G N -0.014 108.754 108.800 -0.054 0.000 2.442 153 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.219 153 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.219 153 G C 1.672 176.494 174.900 -0.129 0.000 1.141 153 G CA 2.401 47.441 45.100 -0.100 0.000 0.763 153 G HN 0.746 nan 8.290 nan 0.000 0.554 154 T N 1.568 116.065 114.554 -0.095 0.000 2.812 154 T HA 0.140 4.488 4.350 -0.002 0.000 0.264 154 T C 2.816 177.349 174.700 -0.279 0.000 1.042 154 T CA 1.241 63.212 62.100 -0.215 0.000 1.140 154 T CB -0.337 68.459 68.868 -0.121 0.000 0.870 154 T HN 0.358 nan 8.240 nan 0.000 0.445 155 A N 1.670 124.515 122.820 0.042 0.000 1.908 155 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 155 A C 2.250 179.808 177.584 -0.043 0.000 1.181 155 A CA 1.371 53.522 52.037 0.190 0.000 0.627 155 A CB -0.867 18.298 19.000 0.275 0.000 0.818 155 A HN 0.399 nan 8.150 nan 0.000 0.445 156 L N -0.272 120.865 121.223 -0.142 0.000 2.083 156 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 156 L C 2.455 179.160 176.870 -0.275 0.000 1.083 156 L CA 2.419 57.093 54.840 -0.276 0.000 0.752 156 L CB -0.674 41.187 42.059 -0.329 0.000 0.899 156 L HN 0.271 nan 8.230 nan 0.000 0.433 157 S N -0.294 115.248 115.700 -0.264 0.000 2.368 157 S HA -0.097 4.372 4.470 -0.002 0.000 0.225 157 S C 1.874 176.330 174.600 -0.240 0.000 1.030 157 S CA 1.051 59.100 58.200 -0.251 0.000 0.999 157 S CB -0.818 62.209 63.200 -0.288 0.000 0.844 157 S HN 0.714 nan 8.310 nan 0.000 0.459 158 G N 1.810 110.439 108.800 -0.284 0.000 2.421 158 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.216 158 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.216 158 G C 1.330 176.182 174.900 -0.080 0.000 1.171 158 G CA 0.718 45.739 45.100 -0.131 0.000 0.775 158 G HN 0.441 nan 8.290 nan 0.000 0.543 159 L N -0.086 121.056 121.223 -0.135 0.000 2.012 159 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 159 L C 3.170 179.984 176.870 -0.092 0.000 1.073 159 L CA 1.583 56.321 54.840 -0.171 0.000 0.748 159 L CB -0.711 41.082 42.059 -0.444 0.000 0.891 159 L HN 0.283 nan 8.230 nan 0.000 0.431 160 Q N -0.016 119.720 119.800 -0.108 0.000 2.096 160 Q HA -0.208 4.130 4.340 -0.002 0.000 0.204 160 Q C 2.382 178.377 176.000 -0.009 0.000 0.982 160 Q CA 1.450 57.250 55.803 -0.006 0.000 0.850 160 Q CB -0.242 28.484 28.738 -0.021 0.000 0.901 160 Q HN 0.513 nan 8.270 nan 0.000 0.422 161 L N -0.278 120.917 121.223 -0.048 0.000 2.093 161 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 161 L C 2.318 179.157 176.870 -0.051 0.000 1.085 161 L CA 0.650 55.461 54.840 -0.048 0.000 0.755 161 L CB -0.369 41.650 42.059 -0.066 0.000 0.904 161 L HN 0.089 nan 8.230 nan 0.000 0.435 162 V N -0.125 119.760 119.914 -0.049 0.000 2.379 162 V HA -0.260 3.858 4.120 -0.002 0.000 0.245 162 V C 2.470 178.542 176.094 -0.035 0.000 1.044 162 V CA 1.873 64.138 62.300 -0.058 0.000 1.036 162 V CB -0.386 31.407 31.823 -0.049 0.000 0.664 162 V HN 0.510 nan 8.190 nan 0.000 0.453 163 E N 0.760 120.964 120.200 0.006 0.000 2.031 163 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 163 E C 2.200 178.807 176.600 0.012 0.000 0.994 163 E CA 1.493 57.916 56.400 0.038 0.000 0.800 163 E CB -0.290 29.478 29.700 0.113 0.000 0.752 163 E HN 0.525 nan 8.360 nan 0.000 0.447 164 A N 0.329 123.154 122.820 0.008 0.000 2.024 164 A HA -0.113 4.205 4.320 -0.002 0.000 0.220 164 A C 2.195 179.756 177.584 -0.038 0.000 1.164 164 A CA 1.620 53.657 52.037 -0.000 0.000 0.643 164 A CB -0.295 18.711 19.000 0.009 0.000 0.806 164 A HN 0.258 nan 8.150 nan 0.000 0.451 165 S N -0.878 114.779 115.700 -0.071 0.000 2.593 165 S HA 0.121 4.589 4.470 -0.002 0.000 0.217 165 S C 0.324 174.859 174.600 -0.109 0.000 0.966 165 S CA 0.554 58.676 58.200 -0.129 0.000 0.914 165 S CB -0.120 62.983 63.200 -0.162 0.000 0.776 165 S HN 0.622 nan 8.310 nan 0.000 0.523 166 D N 0.434 120.796 120.400 -0.064 0.000 2.835 166 D HA -0.144 4.495 4.640 -0.002 0.000 0.230 166 D C -0.149 176.120 176.300 -0.052 0.000 1.130 166 D CA 0.850 54.822 54.000 -0.047 0.000 0.738 166 D CB -1.303 39.468 40.800 -0.048 0.000 1.090 166 D HN 0.501 nan 8.370 nan 0.000 0.433 167 A N -1.133 121.653 122.820 -0.057 0.000 2.387 167 A HA 0.853 5.172 4.320 -0.002 0.000 0.298 167 A C -0.067 177.496 177.584 -0.035 0.000 1.165 167 A CA -0.056 51.945 52.037 -0.061 0.000 0.814 167 A CB 1.946 20.882 19.000 -0.108 0.000 1.357 167 A HN 0.751 nan 8.150 nan 0.000 0.443 168 V N -1.620 118.275 119.914 -0.031 0.000 2.715 168 V HA 0.783 4.901 4.120 -0.002 0.000 0.310 168 V C -0.372 175.707 176.094 -0.026 0.000 1.054 168 V CA -0.801 61.490 62.300 -0.014 0.000 0.928 168 V CB 1.265 33.086 31.823 -0.005 0.000 1.007 168 V HN 0.653 nan 8.190 nan 0.000 0.437 169 V N 4.388 124.291 119.914 -0.019 0.000 2.461 169 V HA 0.187 4.306 4.120 -0.002 0.000 0.275 169 V C 1.212 177.278 176.094 -0.047 0.000 1.047 169 V CA 0.137 62.411 62.300 -0.044 0.000 0.955 169 V CB 1.168 32.957 31.823 -0.056 0.000 0.988 169 V HN 0.865 nan 8.190 nan 0.000 0.471 170 V N 3.957 123.834 119.914 -0.061 0.000 2.323 170 V HA 0.005 4.124 4.120 -0.002 0.000 0.244 170 V C 0.741 176.797 176.094 -0.063 0.000 1.041 170 V CA 1.817 64.086 62.300 -0.051 0.000 1.025 170 V CB -0.482 31.304 31.823 -0.063 0.000 0.656 170 V HN 1.110 nan 8.190 nan 0.000 0.451 171 E N -1.341 118.799 120.200 -0.099 0.000 2.382 171 E HA 0.307 4.656 4.350 -0.002 0.000 0.280 171 E C -1.043 175.440 176.600 -0.195 0.000 1.161 171 E CA -0.833 55.477 56.400 -0.150 0.000 0.905 171 E CB 1.090 30.731 29.700 -0.100 0.000 1.268 171 E HN 0.070 nan 8.360 nan 0.000 0.426 172 M N 2.568 121.978 119.600 -0.316 0.000 2.129 172 M HA 0.432 4.910 4.480 -0.002 0.000 0.348 172 M C -1.840 174.382 176.300 -0.130 0.000 1.116 172 M CA -0.763 54.373 55.300 -0.273 0.000 1.022 172 M CB 1.524 33.844 32.600 -0.467 0.000 1.599 172 M HN 0.472 nan 8.290 nan 0.000 0.449 173 V N 5.861 125.722 119.914 -0.089 0.000 2.513 173 V HA 0.962 5.080 4.120 -0.002 0.000 0.299 173 V C -1.037 175.031 176.094 -0.044 0.000 1.035 173 V CA 0.067 62.352 62.300 -0.025 0.000 0.889 173 V CB 1.889 33.734 31.823 0.038 0.000 0.988 173 V HN 1.065 nan 8.190 nan 0.000 0.440 174 S N 6.693 122.390 115.700 -0.004 0.000 2.549 174 S HA 0.563 5.032 4.470 -0.002 0.000 0.280 174 S C 0.516 175.088 174.600 -0.047 0.000 1.109 174 S CA -0.895 57.284 58.200 -0.035 0.000 0.905 174 S CB 1.682 64.891 63.200 0.016 0.000 1.081 174 S HN 0.545 nan 8.310 nan 0.000 0.477 175 I N 0.642 121.136 120.570 -0.128 0.000 2.202 175 I HA 0.137 4.306 4.170 -0.002 0.000 0.242 175 I C 0.725 176.852 176.117 0.017 0.000 1.091 175 I CA 1.281 62.510 61.300 -0.118 0.000 1.368 175 I CB -0.853 37.002 38.000 -0.242 0.000 1.058 175 I HN 0.637 nan 8.210 nan 0.000 0.410 176 L N 0.104 121.338 121.223 0.019 0.000 2.381 176 L HA 0.430 4.769 4.340 -0.002 0.000 0.268 176 L C -0.152 176.699 176.870 -0.031 0.000 0.997 176 L CA -0.209 54.620 54.840 -0.019 0.000 0.818 176 L CB 1.881 43.867 42.059 -0.123 0.000 1.310 176 L HN 0.135 nan 8.230 nan 0.000 0.416 177 S N 4.381 120.061 115.700 -0.033 0.000 2.536 177 S HA 0.715 5.184 4.470 -0.002 0.000 0.298 177 S C -0.669 173.902 174.600 -0.048 0.000 1.083 177 S CA -0.799 57.386 58.200 -0.024 0.000 0.995 177 S CB 1.773 64.976 63.200 0.005 0.000 1.058 177 S HN 0.436 nan 8.310 nan 0.000 0.488 178 I N 3.032 123.578 120.570 -0.040 0.000 2.692 178 I HA 0.302 4.471 4.170 -0.002 0.000 0.285 178 I C -1.665 174.454 176.117 0.004 0.000 1.191 178 I CA -2.547 58.738 61.300 -0.025 0.000 1.128 178 I CB 0.011 38.002 38.000 -0.016 0.000 1.585 178 I HN 0.523 nan 8.210 nan 0.000 0.558 179 P HA -0.261 nan 4.420 nan 0.000 0.219 179 P C 1.617 178.937 177.300 0.034 0.000 1.144 179 P CA 1.394 64.492 63.100 -0.004 0.000 0.806 179 P CB 0.127 31.827 31.700 0.001 0.000 0.771 180 F N 0.867 120.773 119.950 -0.074 0.000 2.234 180 F HA -0.055 4.470 4.527 -0.003 0.000 0.299 180 F C 1.978 177.742 175.800 -0.060 0.000 1.087 180 F CA 1.094 59.055 58.000 -0.065 0.000 1.340 180 F CB -0.730 38.230 39.000 -0.067 0.000 1.031 180 F HN -0.261 nan 8.300 nan 0.000 0.500 181 L N 0.182 121.350 121.223 -0.092 0.000 2.599 181 L HA -0.011 4.328 4.340 -0.002 0.000 0.230 181 L C 0.950 177.706 176.870 -0.190 0.000 1.141 181 L CA 0.347 55.079 54.840 -0.180 0.000 0.877 181 L CB -0.722 41.304 42.059 -0.054 0.000 1.009 181 L HN 0.016 nan 8.230 nan 0.000 0.447 182 K N -0.116 120.174 120.400 -0.183 0.000 3.078 182 K HA -0.300 4.018 4.320 -0.002 0.000 0.261 182 K C 1.350 177.832 176.600 -0.197 0.000 0.947 182 K CA 0.234 56.414 56.287 -0.178 0.000 0.702 182 K CB -0.887 31.509 32.500 -0.173 0.000 1.318 182 K HN 0.454 nan 8.250 nan 0.000 0.473 183 A N 0.361 123.048 122.820 -0.222 0.000 1.865 183 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 183 A C 2.341 179.630 177.584 -0.492 0.000 1.191 183 A CA 2.066 53.937 52.037 -0.276 0.000 0.623 183 A CB -0.636 18.222 19.000 -0.235 0.000 0.826 183 A HN 0.641 nan 8.150 nan 0.000 0.444 184 A N -0.582 121.795 122.820 -0.737 0.000 1.883 184 A HA -0.178 4.140 4.320 -0.002 0.000 0.217 184 A C 1.920 179.108 177.584 -0.659 0.000 1.186 184 A CA 2.145 53.477 52.037 -1.175 0.000 0.624 184 A CB -0.580 17.861 19.000 -0.932 0.000 0.822 184 A HN 0.528 nan 8.150 nan 0.000 0.444 185 E N 0.033 120.059 120.200 -0.290 0.000 2.038 185 E HA -0.162 4.186 4.350 -0.002 0.000 0.195 185 E C 2.087 178.655 176.600 -0.053 0.000 1.000 185 E CA 1.746 58.096 56.400 -0.084 0.000 0.803 185 E CB -0.169 29.486 29.700 -0.074 0.000 0.750 185 E HN 0.641 nan 8.360 nan 0.000 0.448 186 K N 0.023 120.365 120.400 -0.096 0.000 2.057 186 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 186 K C 2.176 178.791 176.600 0.024 0.000 1.049 186 K CA 1.260 57.530 56.287 -0.028 0.000 0.931 186 K CB -0.209 32.267 32.500 -0.041 0.000 0.714 186 K HN 0.150 nan 8.250 nan 0.000 0.440 187 I N 0.258 120.794 120.570 -0.057 0.000 2.394 187 I HA -0.245 3.923 4.170 -0.002 0.000 0.251 187 I C 1.846 178.084 176.117 0.201 0.000 1.136 187 I CA 1.317 62.644 61.300 0.044 0.000 1.425 187 I CB -0.291 37.693 38.000 -0.027 0.000 1.079 187 I HN 0.288 nan 8.210 nan 0.000 0.425 188 H N -0.542 118.611 119.070 0.139 0.000 2.495 188 H HA -0.060 4.494 4.556 -0.003 0.000 0.287 188 H C 2.224 177.620 175.328 0.114 0.000 1.033 188 H CA 1.144 57.282 56.048 0.151 0.000 1.307 188 H CB 0.302 30.120 29.762 0.094 0.000 1.401 188 H HN 0.350 nan 8.280 nan 0.000 0.555 189 S N -0.860 114.964 115.700 0.206 0.000 2.524 189 S HA 0.009 4.477 4.470 -0.002 0.000 0.222 189 S C 1.051 175.721 174.600 0.117 0.000 1.040 189 S CA -0.318 57.959 58.200 0.129 0.000 0.915 189 S CB 0.333 63.583 63.200 0.083 0.000 0.831 189 S HN 0.089 nan 8.310 nan 0.000 0.492 190 T N 2.562 117.214 114.554 0.164 0.000 2.932 190 T HA 0.394 4.743 4.350 -0.002 0.000 0.312 190 T C 0.734 175.524 174.700 0.150 0.000 1.071 190 T CA 0.818 63.026 62.100 0.179 0.000 1.128 190 T CB -0.062 68.998 68.868 0.320 0.000 0.984 190 T HN 1.496 nan 8.240 nan 0.000 0.549 191 A N 4.523 127.391 122.820 0.080 0.000 2.610 191 A HA -0.182 4.137 4.320 -0.002 0.000 0.299 191 A C 0.852 178.431 177.584 -0.008 0.000 1.487 191 A CA 0.936 52.987 52.037 0.025 0.000 0.743 191 A CB -2.326 16.707 19.000 0.054 0.000 1.070 191 A HN 1.147 nan 8.150 nan 0.000 0.439 192 N N -1.398 117.303 118.700 0.002 0.000 2.725 192 N HA -0.212 4.527 4.740 -0.002 0.000 0.251 192 N C 0.468 175.975 175.510 -0.005 0.000 1.031 192 N CA 1.554 54.601 53.050 -0.005 0.000 0.720 192 N CB -1.589 36.886 38.487 -0.019 0.000 0.930 192 N HN 1.625 nan 8.380 nan 0.000 0.543 193 S N -2.524 113.192 115.700 0.026 0.000 3.533 193 S HA -0.310 4.158 4.470 -0.002 0.000 0.347 193 S C 1.428 176.028 174.600 0.000 0.000 1.101 193 S CA 1.345 59.573 58.200 0.046 0.000 1.009 193 S CB -0.916 62.305 63.200 0.036 0.000 0.916 193 S HN 0.808 nan 8.310 nan 0.000 0.496 194 R N 0.098 120.537 120.500 -0.101 0.000 2.189 194 R HA -0.045 4.293 4.340 -0.002 0.000 0.223 194 R C 1.002 177.123 176.300 -0.298 0.000 1.092 194 R CA 1.609 57.551 56.100 -0.265 0.000 0.989 194 R CB -0.374 29.651 30.300 -0.458 0.000 0.876 194 R HN 0.622 nan 8.270 nan 0.000 0.457 195 Y N 0.574 120.953 120.300 0.133 0.000 2.681 195 Y HA 0.285 4.833 4.550 -0.003 0.000 0.267 195 Y C 1.709 177.778 175.900 0.282 0.000 1.166 195 Y CA -0.709 57.496 58.100 0.177 0.000 1.209 195 Y CB 0.639 39.209 38.460 0.184 0.000 1.161 195 Y HN -0.017 nan 8.280 nan 0.000 0.534 196 K N 0.674 121.235 120.400 0.268 0.000 2.147 196 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 196 K C 0.499 177.126 176.600 0.045 0.000 1.049 196 K CA 1.821 58.191 56.287 0.139 0.000 0.936 196 K CB 0.087 32.610 32.500 0.038 0.000 0.722 196 K HN 0.312 nan 8.250 nan 0.000 0.446 197 D N 0.684 121.151 120.400 0.113 0.000 2.349 197 D HA -0.011 4.627 4.640 -0.002 0.000 0.224 197 D C 0.311 176.696 176.300 0.143 0.000 1.029 197 D CA 0.260 54.314 54.000 0.089 0.000 0.879 197 D CB 0.162 41.002 40.800 0.068 0.000 0.906 197 D HN 0.125 nan 8.370 nan 0.000 0.528 198 I N 1.862 122.584 120.570 0.254 0.000 2.517 198 I HA -0.005 4.164 4.170 -0.002 0.000 0.285 198 I C 0.918 177.184 176.117 0.247 0.000 1.106 198 I CA -0.165 61.247 61.300 0.185 0.000 1.402 198 I CB 0.060 38.140 38.000 0.132 0.000 1.399 198 I HN -0.215 nan 8.210 nan 0.000 0.535 199 K N 6.486 126.927 120.400 0.069 0.000 2.174 199 K HA 0.380 4.699 4.320 -0.002 0.000 0.275 199 K C -1.441 175.121 176.600 -0.063 0.000 1.015 199 K CA -0.276 56.105 56.287 0.156 0.000 0.933 199 K CB 0.701 33.257 32.500 0.094 0.000 1.025 199 K HN 0.239 nan 8.250 nan 0.000 0.463 200 F N 5.315 125.390 119.950 0.208 0.000 2.477 200 F HA 0.385 4.911 4.527 -0.002 0.000 0.335 200 F C -0.011 175.862 175.800 0.122 0.000 1.130 200 F CA -0.879 57.189 58.000 0.114 0.000 0.948 200 F CB 1.309 40.353 39.000 0.074 0.000 1.154 200 F HN 0.362 nan 8.300 nan 0.000 0.439 201 I N 0.119 120.771 120.570 0.137 0.000 2.509 201 I HA 0.818 4.987 4.170 -0.002 0.000 0.293 201 I C -0.699 175.483 176.117 0.108 0.000 1.020 201 I CA -0.450 60.848 61.300 -0.003 0.000 1.088 201 I CB 2.128 39.822 38.000 -0.510 0.000 1.267 201 I HN 0.419 nan 8.210 nan 0.000 0.430 202 S N 4.514 120.354 115.700 0.233 0.000 2.548 202 S HA 0.610 5.078 4.470 -0.002 0.000 0.286 202 S C 0.430 175.195 174.600 0.275 0.000 1.098 202 S CA -0.819 57.503 58.200 0.203 0.000 0.930 202 S CB 1.841 65.126 63.200 0.143 0.000 1.070 202 S HN 0.780 nan 8.310 nan 0.000 0.480 203 L N 2.513 123.817 121.223 0.135 0.000 2.375 203 L HA 0.439 4.777 4.340 -0.002 0.000 0.215 203 L C -0.136 176.721 176.870 -0.022 0.000 1.108 203 L CA 0.396 55.246 54.840 0.016 0.000 0.830 203 L CB 0.008 42.029 42.059 -0.063 0.000 0.959 203 L HN 0.426 nan 8.230 nan 0.000 0.457 204 L N -1.505 119.729 121.223 0.020 0.000 2.545 204 L HA 0.369 4.707 4.340 -0.002 0.000 0.258 204 L C -0.626 176.239 176.870 -0.008 0.000 0.942 204 L CA -0.099 54.745 54.840 0.007 0.000 0.855 204 L CB 2.243 44.323 42.059 0.036 0.000 1.374 204 L HN -0.194 nan 8.230 nan 0.000 0.411 205 S N 1.161 116.849 115.700 -0.021 0.000 2.541 205 S HA 0.290 4.759 4.470 -0.002 0.000 0.283 205 S C 0.738 175.289 174.600 -0.082 0.000 1.196 205 S CA 0.016 58.193 58.200 -0.039 0.000 1.062 205 S CB 0.846 64.032 63.200 -0.023 0.000 1.009 205 S HN 0.799 nan 8.310 nan 0.000 0.502 206 D N 2.622 122.953 120.400 -0.114 0.000 2.310 206 D HA -0.177 4.462 4.640 -0.002 0.000 0.212 206 D C 0.986 177.196 176.300 -0.150 0.000 0.965 206 D CA 1.008 54.905 54.000 -0.171 0.000 0.879 206 D CB -0.345 40.337 40.800 -0.197 0.000 0.921 206 D HN 0.728 nan 8.370 nan 0.000 0.510 207 D N 0.481 120.819 120.400 -0.104 0.000 2.310 207 D HA -0.036 4.602 4.640 -0.002 0.000 0.212 207 D C 1.918 178.175 176.300 -0.071 0.000 0.965 207 D CA 1.264 55.209 54.000 -0.092 0.000 0.879 207 D CB -0.068 40.696 40.800 -0.061 0.000 0.921 207 D HN 0.234 nan 8.370 nan 0.000 0.510 208 A N -0.271 122.514 122.820 -0.058 0.000 2.169 208 A HA 0.182 4.501 4.320 -0.002 0.000 0.212 208 A C 0.787 178.362 177.584 -0.016 0.000 1.153 208 A CA 0.002 52.021 52.037 -0.030 0.000 0.756 208 A CB -0.233 18.756 19.000 -0.018 0.000 0.813 208 A HN 0.265 nan 8.150 nan 0.000 0.471 209 L N 1.554 122.752 121.223 -0.043 0.000 2.290 209 L HA 0.344 4.682 4.340 -0.002 0.000 0.284 209 L C 0.793 177.684 176.870 0.035 0.000 1.078 209 L CA -0.397 54.451 54.840 0.014 0.000 0.815 209 L CB 1.292 43.331 42.059 -0.033 0.000 1.162 209 L HN 0.397 nan 8.230 nan 0.000 0.435 210 T N -2.090 112.553 114.554 0.148 0.000 2.804 210 T HA 0.282 4.630 4.350 -0.002 0.000 0.272 210 T C 0.843 175.764 174.700 0.368 0.000 0.986 210 T CA -0.762 61.436 62.100 0.164 0.000 0.999 210 T CB 1.390 70.311 68.868 0.087 0.000 1.307 210 T HN 0.410 nan 8.240 nan 0.000 0.586 211 E N 0.558 120.916 120.200 0.263 0.000 2.204 211 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 211 E C 1.869 178.495 176.600 0.042 0.000 0.990 211 E CA 1.008 57.553 56.400 0.241 0.000 0.821 211 E CB -0.198 29.584 29.700 0.137 0.000 0.750 211 E HN 0.724 nan 8.360 nan 0.000 0.477 212 E N 0.323 120.549 120.200 0.042 0.000 2.333 212 E HA -0.143 4.205 4.350 -0.002 0.000 0.198 212 E C 1.030 177.586 176.600 -0.074 0.000 1.007 212 E CA 0.674 57.059 56.400 -0.024 0.000 0.845 212 E CB -0.213 29.489 29.700 0.003 0.000 0.766 212 E HN 0.277 nan 8.360 nan 0.000 0.507 213 N N -0.163 118.515 118.700 -0.036 0.000 2.336 213 N HA 0.023 4.761 4.740 -0.002 0.000 0.189 213 N C -0.115 175.006 175.510 -0.649 0.000 1.113 213 N CA -0.117 52.864 53.050 -0.114 0.000 0.858 213 N CB 0.410 39.014 38.487 0.195 0.000 0.970 213 N HN 0.007 nan 8.380 nan 0.000 0.471 214 C N 0.703 119.436 119.300 -0.946 0.000 2.651 214 C HA 0.338 4.796 4.460 -0.002 0.000 0.410 214 C C 1.876 176.272 174.990 -0.991 0.000 1.372 214 C CA -0.401 57.669 59.018 -1.580 0.000 1.707 214 C CB -0.760 26.195 27.740 -1.307 0.000 2.501 214 C HN 0.601 nan 8.230 nan 0.000 0.598 215 G N 4.056 112.141 108.800 -1.192 0.000 3.042 215 G HA2 0.093 4.052 3.960 -0.002 0.000 0.212 215 G HA3 0.093 4.052 3.960 -0.002 0.000 0.212 215 G C 0.220 174.702 174.900 -0.696 0.000 1.166 215 G CA -0.029 44.499 45.100 -0.954 0.000 0.767 215 G HN 0.799 nan 8.290 nan 0.000 0.546 216 D N 1.046 120.985 120.400 -0.769 0.000 2.478 216 D HA 0.141 4.779 4.640 -0.002 0.000 0.234 216 D C 0.293 176.126 176.300 -0.778 0.000 1.154 216 D CA 0.602 54.070 54.000 -0.886 0.000 0.874 216 D CB 0.968 41.409 40.800 -0.597 0.000 1.198 216 D HN -0.055 nan 8.370 nan 0.000 0.455 217 S N 1.774 116.825 115.700 -1.083 0.000 2.474 217 S HA 0.112 4.581 4.470 -0.002 0.000 0.276 217 S C 0.285 174.794 174.600 -0.152 0.000 1.227 217 S CA -0.629 57.305 58.200 -0.443 0.000 1.050 217 S CB 0.521 63.523 63.200 -0.330 0.000 0.939 217 S HN 0.144 nan 8.310 nan 0.000 0.490 218 K N 3.397 123.746 120.400 -0.085 0.000 2.339 218 K HA 0.179 4.498 4.320 -0.002 0.000 0.286 218 K C 0.152 176.804 176.600 0.087 0.000 1.050 218 K CA -0.421 55.868 56.287 0.002 0.000 0.956 218 K CB 0.182 32.662 32.500 -0.033 0.000 0.990 218 K HN 0.549 nan 8.250 nan 0.000 0.475 219 N N 1.352 120.124 118.700 0.120 0.000 2.747 219 N HA -0.257 4.481 4.740 -0.002 0.000 0.249 219 N C -1.156 174.462 175.510 0.180 0.000 1.107 219 N CA 0.892 54.015 53.050 0.120 0.000 0.707 219 N CB -1.555 36.977 38.487 0.075 0.000 1.054 219 N HN 0.602 nan 8.380 nan 0.000 0.555 220 Y N 0.644 121.017 120.300 0.122 0.000 2.342 220 Y HA 0.441 4.990 4.550 -0.002 0.000 0.334 220 Y C 1.619 177.592 175.900 0.121 0.000 1.067 220 Y CA 0.456 58.642 58.100 0.144 0.000 1.128 220 Y CB 1.048 39.657 38.460 0.249 0.000 1.200 220 Y HN 0.149 nan 8.280 nan 0.000 0.464 221 T N 0.553 114.767 114.554 -0.566 0.000 3.058 221 T HA 0.354 4.703 4.350 -0.002 0.000 0.278 221 T C 0.749 175.101 174.700 -0.579 0.000 0.974 221 T CA 0.173 62.020 62.100 -0.421 0.000 0.893 221 T CB -0.130 68.612 68.868 -0.210 0.000 1.138 221 T HN 0.752 nan 8.240 nan 0.000 0.529 222 G N 2.943 111.051 108.800 -1.153 0.000 2.553 222 G HA2 0.567 4.526 3.960 -0.002 0.000 0.278 222 G HA3 0.567 4.526 3.960 -0.002 0.000 0.278 222 G C -2.241 172.529 174.900 -0.217 0.000 1.349 222 G CA -1.213 43.531 45.100 -0.594 0.000 1.037 222 G HN 0.300 nan 8.290 nan 0.000 0.508 223 P HA 0.185 nan 4.420 nan 0.000 0.274 223 P C 0.304 177.694 177.300 0.149 0.000 1.246 223 P CA -0.481 62.643 63.100 0.041 0.000 0.795 223 P CB 1.814 33.528 31.700 0.023 0.000 1.006 224 R N 0.547 121.074 120.500 0.045 0.000 2.119 224 R HA 0.086 4.424 4.340 -0.002 0.000 0.222 224 R C 0.042 176.360 176.300 0.030 0.000 1.088 224 R CA 0.798 56.914 56.100 0.027 0.000 0.984 224 R CB 0.077 30.336 30.300 -0.068 0.000 0.884 224 R HN 0.311 nan 8.270 nan 0.000 0.447 225 V N 2.127 122.052 119.914 0.018 0.000 2.495 225 V HA 0.365 4.484 4.120 -0.002 0.000 0.298 225 V C -0.486 175.621 176.094 0.022 0.000 1.031 225 V CA -0.706 61.599 62.300 0.009 0.000 0.871 225 V CB 1.828 33.645 31.823 -0.011 0.000 0.988 225 V HN 0.100 nan 8.190 nan 0.000 0.432 226 L N 3.768 125.004 121.223 0.022 0.000 2.346 226 L HA 0.627 4.965 4.340 -0.002 0.000 0.274 226 L C 0.544 177.420 176.870 0.009 0.000 1.007 226 L CA -0.435 54.420 54.840 0.024 0.000 0.818 226 L CB 2.377 44.458 42.059 0.036 0.000 1.284 226 L HN 0.785 nan 8.230 nan 0.000 0.424 227 S N -0.338 115.365 115.700 0.006 0.000 2.614 227 S HA 0.119 4.588 4.470 -0.002 0.000 0.265 227 S C 1.091 175.688 174.600 -0.005 0.000 1.303 227 S CA -0.822 57.378 58.200 -0.000 0.000 1.000 227 S CB 1.254 64.454 63.200 -0.001 0.000 0.935 227 S HN 0.712 nan 8.310 nan 0.000 0.551 228 C N 1.527 120.822 119.300 -0.008 0.000 2.413 228 C HA 0.033 4.492 4.460 -0.002 0.000 0.276 228 C C 2.980 177.949 174.990 -0.035 0.000 1.248 228 C CA 1.170 60.178 59.018 -0.017 0.000 1.742 228 C CB -2.017 25.715 27.740 -0.014 0.000 2.017 228 C HN 1.071 nan 8.230 nan 0.000 0.481 229 G N 0.455 109.240 108.800 -0.025 0.000 2.440 229 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 229 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 229 G C 1.103 175.981 174.900 -0.036 0.000 1.154 229 G CA 1.447 46.531 45.100 -0.026 0.000 0.767 229 G HN 0.501 nan 8.290 nan 0.000 0.552 230 D N -0.084 120.303 120.400 -0.023 0.000 2.144 230 D HA -0.049 4.590 4.640 -0.002 0.000 0.200 230 D C 2.720 179.000 176.300 -0.033 0.000 0.978 230 D CA 0.487 54.477 54.000 -0.017 0.000 0.833 230 D CB -0.252 40.550 40.800 0.002 0.000 0.961 230 D HN 0.228 nan 8.370 nan 0.000 0.470 231 V N 0.646 120.538 119.914 -0.036 0.000 2.453 231 V HA -0.138 3.981 4.120 -0.002 0.000 0.247 231 V C 2.495 178.497 176.094 -0.153 0.000 1.048 231 V CA 0.873 63.156 62.300 -0.029 0.000 1.049 231 V CB -0.367 31.466 31.823 0.016 0.000 0.672 231 V HN 0.220 nan 8.190 nan 0.000 0.457 232 L N 0.309 121.379 121.223 -0.256 0.000 2.131 232 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 232 L C 2.538 179.047 176.870 -0.602 0.000 1.092 232 L CA 1.464 55.922 54.840 -0.637 0.000 0.759 232 L CB -0.562 41.170 42.059 -0.545 0.000 0.903 232 L HN 0.385 nan 8.230 nan 0.000 0.435 233 A N -0.631 122.059 122.820 -0.216 0.000 2.168 233 A HA -0.121 4.198 4.320 -0.002 0.000 0.215 233 A C 1.882 179.419 177.584 -0.077 0.000 1.152 233 A CA 0.820 52.818 52.037 -0.065 0.000 0.716 233 A CB -0.297 18.695 19.000 -0.014 0.000 0.794 233 A HN 0.474 nan 8.150 nan 0.000 0.465 234 E N -0.101 120.022 120.200 -0.129 0.000 2.489 234 E HA 0.014 4.362 4.350 -0.002 0.000 0.193 234 E C 0.039 176.677 176.600 0.064 0.000 1.057 234 E CA 0.259 56.654 56.400 -0.008 0.000 0.866 234 E CB -0.037 29.695 29.700 0.053 0.000 0.916 234 E HN 0.966 nan 8.360 nan 0.000 0.500 235 H N -1.736 117.367 119.070 0.054 0.000 3.012 235 H HA 0.374 4.928 4.556 -0.002 0.000 0.367 235 H C -3.192 172.229 175.328 0.155 0.000 1.211 235 H CA -2.747 53.342 56.048 0.067 0.000 1.139 235 H CB 0.806 30.585 29.762 0.028 0.000 1.838 235 H HN -0.289 nan 8.280 nan 0.000 0.550 236 P HA 0.100 nan 4.420 nan 0.000 0.267 236 P C -0.323 177.166 177.300 0.315 0.000 1.209 236 P CA 0.747 63.971 63.100 0.207 0.000 0.763 236 P CB 0.166 31.940 31.700 0.123 0.000 0.816 237 H N 0.000 119.110 119.070 0.067 0.000 2.539 237 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 237 H CA 0.000 56.090 56.048 0.069 0.000 1.023 237 H CB 0.000 29.818 29.762 0.093 0.000 1.292 237 H HN 0.000 nan 8.280 nan 0.000 0.496