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 2i2r_1_F DATA FIRST_RESID 37 DATA SEQUENCE EGLEQLEAQT NFTKRELQVL YRGFKNECPS GVVNEDTFKQ IYAQFFPHGD DATA SEQUENCE ASTYAHYLFN AFDTTQTGSV KFEDFVTALS ILLRGTVHEK LRWTFNLYDI DATA SEQUENCE NKDGYINKEE MMDIVKAIYD MMGAYTYPVL AEDTPRQHVD VFFQKMDKNK DATA SEQUENCE DGIVTLDEFL ESCQEDDNIM RSLQLFQNVM 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.596 176.600 -0.006 0.000 1.382 37 E CA 0.000 56.408 56.400 0.013 0.000 0.976 37 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 38 G N 0.615 109.423 108.800 0.012 0.000 2.299 38 G HA2 0.405 4.363 3.960 -0.003 0.000 0.256 38 G HA3 0.405 4.363 3.960 -0.003 0.000 0.256 38 G C 1.057 175.963 174.900 0.010 0.000 1.259 38 G CA 0.344 45.441 45.100 -0.005 0.000 0.943 38 G HN 0.874 nan 8.290 nan 0.000 0.479 39 L N 2.180 123.390 121.223 -0.021 0.000 2.056 39 L HA 0.008 4.346 4.340 -0.003 0.000 0.207 39 L C 2.355 179.246 176.870 0.035 0.000 1.078 39 L CA 2.153 56.996 54.840 0.004 0.000 0.749 39 L CB -0.339 41.700 42.059 -0.034 0.000 0.901 39 L HN 0.714 nan 8.230 nan 0.000 0.433 40 E N -1.480 118.732 120.200 0.021 0.000 2.358 40 E HA -0.201 4.147 4.350 -0.003 0.000 0.195 40 E C 2.002 178.623 176.600 0.035 0.000 1.010 40 E CA 0.414 56.831 56.400 0.028 0.000 0.856 40 E CB 0.168 29.878 29.700 0.017 0.000 0.795 40 E HN 0.585 nan 8.360 nan 0.000 0.504 41 Q N 0.289 120.110 119.800 0.036 0.000 1.990 41 Q HA -0.116 4.222 4.340 -0.003 0.000 0.200 41 Q C 2.182 178.214 176.000 0.054 0.000 0.980 41 Q CA 1.239 57.066 55.803 0.040 0.000 0.832 41 Q CB -0.199 28.563 28.738 0.040 0.000 0.897 41 Q HN 0.283 nan 8.270 nan 0.000 0.427 42 L N 0.501 121.771 121.223 0.078 0.000 2.043 42 L HA -0.286 4.052 4.340 -0.003 0.000 0.212 42 L C 2.488 179.419 176.870 0.102 0.000 1.075 42 L CA 1.774 56.677 54.840 0.106 0.000 0.752 42 L CB -0.558 41.602 42.059 0.168 0.000 0.891 42 L HN 0.375 nan 8.230 nan 0.000 0.432 43 E N 0.406 120.663 120.200 0.096 0.000 2.070 43 E HA -0.278 4.070 4.350 -0.003 0.000 0.197 43 E C 2.127 178.760 176.600 0.056 0.000 1.004 43 E CA 1.700 58.154 56.400 0.089 0.000 0.805 43 E CB -0.070 29.673 29.700 0.073 0.000 0.744 43 E HN 0.436 nan 8.360 nan 0.000 0.451 44 A N 1.072 123.917 122.820 0.041 0.000 1.855 44 A HA -0.217 4.101 4.320 -0.003 0.000 0.215 44 A C 2.140 179.732 177.584 0.013 0.000 1.191 44 A CA 1.689 53.740 52.037 0.024 0.000 0.613 44 A CB -0.743 18.269 19.000 0.021 0.000 0.829 44 A HN 0.560 nan 8.150 nan 0.000 0.442 45 Q N 0.205 120.015 119.800 0.018 0.000 2.373 45 Q HA 0.101 4.439 4.340 -0.003 0.000 0.206 45 Q C 0.238 176.229 176.000 -0.016 0.000 0.942 45 Q CA 0.744 56.550 55.803 0.005 0.000 0.953 45 Q CB -0.488 28.260 28.738 0.016 0.000 1.022 45 Q HN 0.585 nan 8.270 nan 0.000 0.502 46 T N -3.679 110.858 114.554 -0.028 0.000 2.778 46 T HA 0.322 4.670 4.350 -0.003 0.000 0.293 46 T C -0.304 174.298 174.700 -0.164 0.000 1.144 46 T CA -0.830 61.203 62.100 -0.111 0.000 1.010 46 T CB 0.972 69.782 68.868 -0.096 0.000 1.325 46 T HN 0.201 nan 8.240 nan 0.000 0.515 47 N N -0.610 117.863 118.700 -0.378 0.000 2.362 47 N HA 0.284 5.022 4.740 -0.003 0.000 0.204 47 N C -1.035 174.302 175.510 -0.288 0.000 1.166 47 N CA -0.153 52.694 53.050 -0.338 0.000 0.831 47 N CB -0.102 38.156 38.487 -0.382 0.000 1.008 47 N HN 0.312 nan 8.380 nan 0.000 0.472 48 F N 0.542 120.507 119.950 0.025 0.000 2.458 48 F HA 0.334 4.860 4.527 -0.002 0.000 0.330 48 F C 1.204 177.032 175.800 0.046 0.000 1.082 48 F CA -1.691 56.331 58.000 0.037 0.000 0.995 48 F CB 0.800 39.823 39.000 0.038 0.000 1.170 48 F HN -0.157 nan 8.300 nan 0.000 0.478 49 T N -1.370 113.350 114.554 0.277 0.000 2.849 49 T HA 0.254 4.602 4.350 -0.003 0.000 0.284 49 T C 1.187 175.972 174.700 0.141 0.000 1.004 49 T CA -0.788 61.410 62.100 0.163 0.000 1.021 49 T CB 1.093 70.037 68.868 0.126 0.000 1.013 49 T HN 0.590 nan 8.240 nan 0.000 0.527 50 K N -0.035 120.424 120.400 0.098 0.000 2.063 50 K HA -0.177 4.141 4.320 -0.003 0.000 0.208 50 K C 2.570 179.210 176.600 0.067 0.000 1.048 50 K CA 1.434 57.768 56.287 0.078 0.000 0.928 50 K CB -0.200 32.331 32.500 0.051 0.000 0.713 50 K HN 0.624 nan 8.250 nan 0.000 0.442 51 R N 1.445 121.981 120.500 0.059 0.000 2.094 51 R HA -0.215 4.123 4.340 -0.003 0.000 0.239 51 R C 1.877 178.200 176.300 0.038 0.000 1.137 51 R CA 2.148 58.275 56.100 0.045 0.000 0.943 51 R CB -0.075 30.252 30.300 0.045 0.000 0.850 51 R HN 0.261 nan 8.270 nan 0.000 0.433 52 E N 0.300 120.524 120.200 0.040 0.000 2.031 52 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 52 E C 2.194 178.759 176.600 -0.057 0.000 0.994 52 E CA 1.453 57.835 56.400 -0.031 0.000 0.800 52 E CB -0.178 29.496 29.700 -0.043 0.000 0.752 52 E HN 0.329 nan 8.360 nan 0.000 0.447 53 L N 1.160 122.399 121.223 0.028 0.000 2.081 53 L HA -0.291 4.047 4.340 -0.003 0.000 0.212 53 L C 2.594 179.560 176.870 0.160 0.000 1.080 53 L CA 1.404 56.314 54.840 0.117 0.000 0.754 53 L CB -0.284 41.894 42.059 0.198 0.000 0.893 53 L HN 0.196 nan 8.230 nan 0.000 0.433 54 Q N -1.080 118.778 119.800 0.095 0.000 2.084 54 Q HA -0.199 4.140 4.340 -0.003 0.000 0.202 54 Q C 2.327 178.390 176.000 0.104 0.000 0.978 54 Q CA 1.687 57.543 55.803 0.088 0.000 0.844 54 Q CB -0.197 28.567 28.738 0.044 0.000 0.898 54 Q HN 0.384 nan 8.270 nan 0.000 0.426 55 V N 1.131 121.080 119.914 0.059 0.000 2.343 55 V HA -0.264 3.854 4.120 -0.003 0.000 0.247 55 V C 2.230 178.365 176.094 0.068 0.000 1.051 55 V CA 1.500 63.823 62.300 0.039 0.000 1.036 55 V CB -0.521 31.302 31.823 -0.000 0.000 0.654 55 V HN 0.310 nan 8.190 nan 0.000 0.451 56 L N -1.407 119.868 121.223 0.085 0.000 1.989 56 L HA -0.243 4.095 4.340 -0.003 0.000 0.211 56 L C 2.471 179.544 176.870 0.338 0.000 1.071 56 L CA 2.221 57.176 54.840 0.192 0.000 0.749 56 L CB -0.753 41.389 42.059 0.138 0.000 0.890 56 L HN 0.343 nan 8.230 nan 0.000 0.431 57 Y N 0.755 121.194 120.300 0.230 0.000 2.128 57 Y HA -0.288 4.259 4.550 -0.005 0.000 0.284 57 Y C 2.794 178.676 175.900 -0.030 0.000 1.154 57 Y CA 1.627 59.682 58.100 -0.075 0.000 1.149 57 Y CB -0.118 38.097 38.460 -0.407 0.000 0.976 57 Y HN 0.000 nan 8.280 nan 0.000 0.505 58 R N -0.617 119.925 120.500 0.070 0.000 2.120 58 R HA -0.127 4.211 4.340 -0.003 0.000 0.234 58 R C 2.515 178.773 176.300 -0.070 0.000 1.123 58 R CA 0.931 57.027 56.100 -0.007 0.000 0.975 58 R CB -0.864 29.457 30.300 0.035 0.000 0.866 58 R HN 0.517 nan 8.270 nan 0.000 0.446 59 G N 0.932 109.720 108.800 -0.019 0.000 2.511 59 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.216 59 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.216 59 G C 1.211 176.047 174.900 -0.106 0.000 1.218 59 G CA 0.551 45.635 45.100 -0.028 0.000 0.788 59 G HN 0.242 nan 8.290 nan 0.000 0.560 60 F N 1.448 121.210 119.950 -0.314 0.000 2.065 60 F HA -0.070 4.455 4.527 -0.004 0.000 0.298 60 F C 2.620 178.125 175.800 -0.492 0.000 1.112 60 F CA 2.112 59.812 58.000 -0.501 0.000 1.212 60 F CB 0.040 38.729 39.000 -0.518 0.000 0.975 60 F HN -0.030 nan 8.300 nan 0.000 0.476 61 K N 0.450 120.577 120.400 -0.455 0.000 2.360 61 K HA -0.153 4.165 4.320 -0.003 0.000 0.201 61 K C 1.539 177.946 176.600 -0.320 0.000 1.046 61 K CA 0.903 56.917 56.287 -0.455 0.000 0.945 61 K CB -0.461 31.771 32.500 -0.446 0.000 0.750 61 K HN 0.404 nan 8.250 nan 0.000 0.464 62 N N 0.287 118.818 118.700 -0.283 0.000 2.402 62 N HA -0.063 4.676 4.740 -0.003 0.000 0.174 62 N C 1.264 176.630 175.510 -0.241 0.000 1.027 62 N CA 0.512 53.436 53.050 -0.210 0.000 0.891 62 N CB 0.304 38.704 38.487 -0.144 0.000 1.016 62 N HN 0.128 nan 8.380 nan 0.000 0.439 63 E N 0.290 120.294 120.200 -0.326 0.000 2.285 63 E HA -0.013 4.335 4.350 -0.003 0.000 0.194 63 E C 0.759 177.130 176.600 -0.382 0.000 0.997 63 E CA 0.285 56.487 56.400 -0.329 0.000 0.845 63 E CB -0.004 29.484 29.700 -0.353 0.000 0.782 63 E HN 0.410 nan 8.360 nan 0.000 0.491 64 C N -1.574 117.418 119.300 -0.513 0.000 2.607 64 C HA 0.504 4.962 4.460 -0.003 0.000 0.350 64 C C -2.224 172.555 174.990 -0.352 0.000 1.101 64 C CA -1.872 56.906 59.018 -0.400 0.000 1.282 64 C CB 2.035 29.526 27.740 -0.414 0.000 1.825 64 C HN -0.083 nan 8.230 nan 0.000 0.460 65 P HA -0.098 nan 4.420 nan 0.000 0.216 65 P C 1.978 179.217 177.300 -0.101 0.000 1.153 65 P CA 2.243 65.258 63.100 -0.142 0.000 0.844 65 P CB 0.149 31.792 31.700 -0.094 0.000 0.787 66 S N -0.931 114.713 115.700 -0.093 0.000 2.502 66 S HA -0.339 4.129 4.470 -0.003 0.000 0.288 66 S C 1.920 176.516 174.600 -0.007 0.000 1.186 66 S CA 2.899 61.068 58.200 -0.050 0.000 1.182 66 S CB -1.483 61.679 63.200 -0.063 0.000 1.135 66 S HN 0.412 nan 8.310 nan 0.000 0.442 67 G N -1.134 107.655 108.800 -0.019 0.000 2.304 67 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.252 67 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.252 67 G C 0.403 175.443 174.900 0.233 0.000 1.014 67 G CA 0.757 45.948 45.100 0.151 0.000 0.619 67 G HN 1.830 nan 8.290 nan 0.000 0.525 68 V N -0.998 118.986 119.914 0.117 0.000 2.378 68 V HA 0.826 4.944 4.120 -0.003 0.000 0.288 68 V C 0.186 176.335 176.094 0.092 0.000 1.016 68 V CA -1.174 61.210 62.300 0.141 0.000 0.840 68 V CB 1.879 33.776 31.823 0.123 0.000 0.994 68 V HN 0.586 nan 8.190 nan 0.000 0.431 69 V N 7.195 127.190 119.914 0.135 0.000 2.348 69 V HA 0.365 4.483 4.120 -0.003 0.000 0.270 69 V C 0.509 176.802 176.094 0.333 0.000 1.037 69 V CA -0.413 61.950 62.300 0.106 0.000 0.872 69 V CB 0.488 32.303 31.823 -0.013 0.000 1.002 69 V HN 1.093 nan 8.190 nan 0.000 0.464 70 N N 3.652 122.513 118.700 0.268 0.000 2.448 70 N HA 0.174 4.912 4.740 -0.003 0.000 0.274 70 N C 0.866 176.526 175.510 0.249 0.000 1.239 70 N CA -0.711 52.505 53.050 0.276 0.000 0.982 70 N CB 1.264 39.804 38.487 0.087 0.000 1.199 70 N HN 0.569 nan 8.380 nan 0.000 0.576 71 E N -0.635 119.489 120.200 -0.128 0.000 2.150 71 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 71 E C 0.207 176.895 176.600 0.147 0.000 0.985 71 E CA 1.142 57.502 56.400 -0.068 0.000 0.814 71 E CB 0.035 29.497 29.700 -0.397 0.000 0.752 71 E HN 0.507 nan 8.360 nan 0.000 0.466 72 D N -0.238 120.206 120.400 0.073 0.000 2.097 72 D HA -0.173 4.465 4.640 -0.003 0.000 0.195 72 D C 2.135 178.509 176.300 0.124 0.000 0.989 72 D CA 2.211 56.261 54.000 0.084 0.000 0.827 72 D CB -0.794 40.029 40.800 0.038 0.000 0.966 72 D HN 0.328 nan 8.370 nan 0.000 0.456 73 T N -1.032 113.586 114.554 0.106 0.000 2.684 73 T HA -0.236 4.112 4.350 -0.003 0.000 0.267 73 T C 1.969 176.756 174.700 0.144 0.000 1.036 73 T CA 0.788 62.928 62.100 0.066 0.000 1.148 73 T CB -0.901 67.955 68.868 -0.021 0.000 0.863 73 T HN -0.017 nan 8.240 nan 0.000 0.436 74 F N 3.294 123.342 119.950 0.163 0.000 2.091 74 F HA -0.057 4.469 4.527 -0.002 0.000 0.299 74 F C 3.022 179.024 175.800 0.337 0.000 1.103 74 F CA 1.802 59.968 58.000 0.276 0.000 1.228 74 F CB -1.076 38.126 39.000 0.338 0.000 0.984 74 F HN 0.393 nan 8.300 nan 0.000 0.477 75 K N 0.474 121.155 120.400 0.467 0.000 1.985 75 K HA -0.227 4.091 4.320 -0.003 0.000 0.210 75 K C 1.789 178.589 176.600 0.333 0.000 1.047 75 K CA 1.837 58.338 56.287 0.357 0.000 0.932 75 K CB -1.613 31.017 32.500 0.217 0.000 0.716 75 K HN 0.664 nan 8.250 nan 0.000 0.439 76 Q N -0.041 119.894 119.800 0.224 0.000 2.364 76 Q HA 0.113 4.451 4.340 -0.003 0.000 0.207 76 Q C 1.942 178.024 176.000 0.136 0.000 0.970 76 Q CA 1.336 57.232 55.803 0.156 0.000 0.888 76 Q CB -0.449 28.343 28.738 0.089 0.000 0.951 76 Q HN 0.599 nan 8.270 nan 0.000 0.469 77 I N -0.446 120.217 120.570 0.156 0.000 2.756 77 I HA -0.186 3.982 4.170 -0.003 0.000 0.262 77 I C 1.003 177.114 176.117 -0.011 0.000 1.225 77 I CA 0.971 62.291 61.300 0.034 0.000 1.472 77 I CB -0.007 37.959 38.000 -0.058 0.000 1.094 77 I HN 0.182 nan 8.210 nan 0.000 0.454 78 Y N -0.174 120.246 120.300 0.199 0.000 2.458 78 Y HA 0.283 4.831 4.550 -0.002 0.000 0.254 78 Y C 2.408 178.428 175.900 0.199 0.000 1.120 78 Y CA 0.297 58.536 58.100 0.231 0.000 1.282 78 Y CB -0.285 38.369 38.460 0.323 0.000 1.109 78 Y HN 0.024 nan 8.280 nan 0.000 0.526 79 A N 0.375 123.358 122.820 0.273 0.000 1.971 79 A HA -0.360 3.958 4.320 -0.003 0.000 0.222 79 A C 1.936 179.617 177.584 0.162 0.000 1.182 79 A CA 2.470 54.624 52.037 0.195 0.000 0.649 79 A CB -0.524 18.557 19.000 0.134 0.000 0.818 79 A HN 0.483 nan 8.150 nan 0.000 0.458 80 Q N -1.734 118.130 119.800 0.107 0.000 2.020 80 Q HA 0.073 4.411 4.340 -0.003 0.000 0.198 80 Q C 2.201 178.235 176.000 0.058 0.000 0.974 80 Q CA 1.939 57.775 55.803 0.054 0.000 0.829 80 Q CB -0.970 27.763 28.738 -0.009 0.000 0.894 80 Q HN 0.760 nan 8.270 nan 0.000 0.433 81 F N 0.336 120.320 119.950 0.057 0.000 2.065 81 F HA -0.241 4.284 4.527 -0.003 0.000 0.290 81 F C 1.015 176.688 175.800 -0.212 0.000 1.079 81 F CA 1.540 59.530 58.000 -0.016 0.000 1.261 81 F CB -1.104 38.069 39.000 0.287 0.000 0.968 81 F HN 0.090 nan 8.300 nan 0.000 0.496 82 F N -0.705 119.298 119.950 0.089 0.000 2.563 82 F HA 0.546 5.071 4.527 -0.003 0.000 0.316 82 F C -1.197 174.655 175.800 0.087 0.000 1.076 82 F CA -2.209 55.837 58.000 0.076 0.000 0.921 82 F CB 1.193 40.235 39.000 0.069 0.000 1.209 82 F HN -0.200 nan 8.300 nan 0.000 0.462 83 P HA -0.153 nan 4.420 nan 0.000 0.197 83 P C 0.127 177.587 177.300 0.265 0.000 1.076 83 P CA 1.523 64.743 63.100 0.201 0.000 0.876 83 P CB -0.171 31.621 31.700 0.154 0.000 0.705 84 H N -0.327 118.804 119.070 0.101 0.000 2.508 84 H HA 0.674 5.228 4.556 -0.003 0.000 0.224 84 H C 0.109 175.477 175.328 0.067 0.000 1.723 84 H CA -1.197 54.898 56.048 0.079 0.000 1.251 84 H CB -0.760 29.040 29.762 0.063 0.000 1.627 84 H HN 0.147 nan 8.280 nan 0.000 0.543 85 G N 0.153 109.013 108.800 0.100 0.000 2.714 85 G HA2 0.324 4.282 3.960 -0.003 0.000 0.292 85 G HA3 0.324 4.282 3.960 -0.003 0.000 0.292 85 G C -1.465 173.443 174.900 0.012 0.000 1.308 85 G CA -0.833 44.251 45.100 -0.027 0.000 0.964 85 G HN 0.405 nan 8.290 nan 0.000 0.484 86 D N 0.139 120.518 120.400 -0.035 0.000 2.462 86 D HA 0.438 5.076 4.640 -0.003 0.000 0.245 86 D C 0.439 176.740 176.300 0.002 0.000 1.122 86 D CA -0.562 53.443 54.000 0.009 0.000 0.864 86 D CB 1.670 42.470 40.800 0.001 0.000 1.098 86 D HN 0.376 nan 8.370 nan 0.000 0.541 87 A N 3.217 126.078 122.820 0.069 0.000 2.415 87 A HA 0.066 4.384 4.320 -0.003 0.000 0.248 87 A C 1.859 179.525 177.584 0.137 0.000 1.299 87 A CA 0.158 52.250 52.037 0.092 0.000 0.899 87 A CB 0.060 19.165 19.000 0.174 0.000 0.997 87 A HN 0.504 nan 8.150 nan 0.000 0.506 88 S N 0.894 116.656 115.700 0.103 0.000 2.359 88 S HA -0.235 4.233 4.470 -0.003 0.000 0.222 88 S C 2.333 176.991 174.600 0.097 0.000 1.038 88 S CA 3.003 61.262 58.200 0.099 0.000 1.051 88 S CB -0.622 62.616 63.200 0.063 0.000 0.944 88 S HN 0.842 nan 8.310 nan 0.000 0.433 89 T N -1.603 112.988 114.554 0.061 0.000 2.821 89 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 89 T C 1.764 176.488 174.700 0.040 0.000 1.046 89 T CA 1.448 63.580 62.100 0.054 0.000 1.139 89 T CB -0.966 67.888 68.868 -0.024 0.000 0.871 89 T HN 0.603 nan 8.240 nan 0.000 0.454 90 Y N 2.452 122.670 120.300 -0.137 0.000 2.242 90 Y HA 0.141 4.689 4.550 -0.004 0.000 0.291 90 Y C 2.711 178.575 175.900 -0.059 0.000 1.137 90 Y CA 0.764 58.756 58.100 -0.180 0.000 1.181 90 Y CB -0.853 37.486 38.460 -0.201 0.000 0.989 90 Y HN 0.301 nan 8.280 nan 0.000 0.527 91 A N -0.032 122.781 122.820 -0.011 0.000 1.927 91 A HA -0.358 3.960 4.320 -0.003 0.000 0.220 91 A C 2.053 179.573 177.584 -0.106 0.000 1.185 91 A CA 2.325 54.319 52.037 -0.072 0.000 0.639 91 A CB -1.455 17.636 19.000 0.151 0.000 0.820 91 A HN 0.770 nan 8.150 nan 0.000 0.451 92 H N -1.854 117.204 119.070 -0.020 0.000 2.321 92 H HA -0.172 4.382 4.556 -0.003 0.000 0.300 92 H C 1.741 177.098 175.328 0.048 0.000 1.087 92 H CA 2.274 58.349 56.048 0.044 0.000 1.319 92 H CB -0.341 29.495 29.762 0.124 0.000 1.379 92 H HN 0.531 nan 8.280 nan 0.000 0.501 93 Y N -0.592 119.501 120.300 -0.346 0.000 2.242 93 Y HA -0.084 4.464 4.550 -0.003 0.000 0.291 93 Y C 2.449 178.063 175.900 -0.476 0.000 1.137 93 Y CA 0.836 58.684 58.100 -0.421 0.000 1.181 93 Y CB -0.836 37.438 38.460 -0.310 0.000 0.989 93 Y HN 0.264 nan 8.280 nan 0.000 0.527 94 L N -0.847 120.083 121.223 -0.489 0.000 2.083 94 L HA -0.182 4.156 4.340 -0.003 0.000 0.209 94 L C 2.179 178.884 176.870 -0.276 0.000 1.083 94 L CA 1.415 55.979 54.840 -0.460 0.000 0.752 94 L CB -1.183 40.482 42.059 -0.657 0.000 0.899 94 L HN 0.189 nan 8.230 nan 0.000 0.433 95 F N 1.421 121.057 119.950 -0.522 0.000 2.031 95 F HA -0.277 4.248 4.527 -0.004 0.000 0.295 95 F C 2.014 177.769 175.800 -0.075 0.000 1.133 95 F CA 2.018 59.824 58.000 -0.325 0.000 1.188 95 F CB -0.479 38.371 39.000 -0.250 0.000 0.974 95 F HN 0.476 nan 8.300 nan 0.000 0.473 96 N N 0.526 119.249 118.700 0.039 0.000 2.485 96 N HA 0.092 4.830 4.740 -0.003 0.000 0.199 96 N C 0.893 176.292 175.510 -0.185 0.000 1.236 96 N CA 0.697 53.715 53.050 -0.052 0.000 0.852 96 N CB -0.452 37.998 38.487 -0.061 0.000 1.018 96 N HN 0.310 nan 8.380 nan 0.000 0.457 97 A N -0.422 122.260 122.820 -0.230 0.000 1.975 97 A HA 0.188 4.506 4.320 -0.003 0.000 0.215 97 A C 0.835 178.174 177.584 -0.408 0.000 1.170 97 A CA 0.357 52.152 52.037 -0.404 0.000 0.656 97 A CB -0.345 18.317 19.000 -0.564 0.000 0.821 97 A HN 0.208 nan 8.150 nan 0.000 0.449 98 F N -0.865 118.946 119.950 -0.232 0.000 2.362 98 F HA 0.289 4.814 4.527 -0.003 0.000 0.178 98 F C 1.245 176.927 175.800 -0.198 0.000 0.735 98 F CA 0.476 58.379 58.000 -0.162 0.000 1.023 98 F CB -0.833 38.075 39.000 -0.153 0.000 2.259 98 F HN 0.143 nan 8.300 nan 0.000 0.720 99 D N -0.671 119.752 120.400 0.039 0.000 2.845 99 D HA -0.188 4.450 4.640 -0.003 0.000 0.229 99 D C 1.065 177.388 176.300 0.038 0.000 1.170 99 D CA 1.037 55.041 54.000 0.007 0.000 0.717 99 D CB -0.805 40.008 40.800 0.023 0.000 1.073 99 D HN 0.391 nan 8.370 nan 0.000 0.424 100 T N -2.532 112.055 114.554 0.055 0.000 2.867 100 T HA -0.143 4.205 4.350 -0.003 0.000 0.268 100 T C 1.959 176.685 174.700 0.043 0.000 1.057 100 T CA 1.567 63.685 62.100 0.030 0.000 1.136 100 T CB -0.121 68.764 68.868 0.028 0.000 0.874 100 T HN 0.274 nan 8.240 nan 0.000 0.466 101 T N 0.969 115.561 114.554 0.063 0.000 2.951 101 T HA -0.043 4.306 4.350 -0.003 0.000 0.268 101 T C 0.750 175.484 174.700 0.056 0.000 1.073 101 T CA 0.418 62.554 62.100 0.061 0.000 1.134 101 T CB -0.170 68.741 68.868 0.072 0.000 0.884 101 T HN 0.182 nan 8.240 nan 0.000 0.479 102 Q N 0.423 120.259 119.800 0.060 0.000 2.478 102 Q HA -0.144 4.194 4.340 -0.003 0.000 0.286 102 Q C 0.647 176.692 176.000 0.074 0.000 1.299 102 Q CA 0.860 56.702 55.803 0.065 0.000 0.826 102 Q CB -2.455 26.312 28.738 0.048 0.000 1.199 102 Q HN 0.522 nan 8.270 nan 0.000 0.451 103 T N -2.274 112.332 114.554 0.087 0.000 3.243 103 T HA 0.427 4.775 4.350 -0.003 0.000 0.264 103 T C 1.373 176.141 174.700 0.114 0.000 1.000 103 T CA 1.457 63.611 62.100 0.089 0.000 0.901 103 T CB -0.155 68.762 68.868 0.083 0.000 1.083 103 T HN 0.732 nan 8.240 nan 0.000 0.559 104 G N 1.014 109.897 108.800 0.139 0.000 2.507 104 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.240 104 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.240 104 G C 0.320 175.396 174.900 0.293 0.000 1.119 104 G CA 0.482 45.690 45.100 0.180 0.000 0.664 104 G HN 0.934 nan 8.290 nan 0.000 0.516 105 S N -1.089 114.763 115.700 0.253 0.000 2.627 105 S HA 0.675 5.143 4.470 -0.003 0.000 0.283 105 S C -0.349 174.353 174.600 0.170 0.000 1.127 105 S CA 0.224 58.615 58.200 0.317 0.000 0.863 105 S CB 1.897 65.245 63.200 0.246 0.000 1.121 105 S HN 1.746 nan 8.310 nan 0.000 0.479 106 V N 0.909 120.895 119.914 0.121 0.000 2.364 106 V HA 0.916 5.035 4.120 -0.003 0.000 0.272 106 V C 0.126 176.292 176.094 0.121 0.000 1.036 106 V CA -0.487 61.822 62.300 0.015 0.000 0.880 106 V CB -0.005 31.676 31.823 -0.236 0.000 0.991 106 V HN 1.061 nan 8.190 nan 0.000 0.460 107 K N 3.289 123.762 120.400 0.122 0.000 2.107 107 K HA 0.517 4.835 4.320 -0.003 0.000 0.251 107 K C 0.415 177.054 176.600 0.064 0.000 1.012 107 K CA 0.002 56.380 56.287 0.152 0.000 0.920 107 K CB 0.296 32.880 32.500 0.139 0.000 1.033 107 K HN 0.906 nan 8.250 nan 0.000 0.478 108 F N 1.563 121.359 119.950 -0.257 0.000 2.120 108 F HA -0.260 4.266 4.527 -0.002 0.000 0.300 108 F C 2.318 178.015 175.800 -0.172 0.000 1.095 108 F CA 2.822 60.404 58.000 -0.697 0.000 1.249 108 F CB 0.261 38.821 39.000 -0.733 0.000 0.995 108 F HN 0.795 nan 8.300 nan 0.000 0.480 109 E N 0.053 120.258 120.200 0.009 0.000 2.118 109 E HA -0.243 4.105 4.350 -0.003 0.000 0.195 109 E C 1.710 178.300 176.600 -0.016 0.000 0.992 109 E CA 1.575 57.969 56.400 -0.009 0.000 0.804 109 E CB -1.001 28.759 29.700 0.100 0.000 0.741 109 E HN 0.485 nan 8.360 nan 0.000 0.458 110 D N 0.908 121.345 120.400 0.061 0.000 2.092 110 D HA -0.153 4.485 4.640 -0.003 0.000 0.193 110 D C 1.836 178.279 176.300 0.238 0.000 0.994 110 D CA 0.940 55.049 54.000 0.183 0.000 0.828 110 D CB -0.735 40.215 40.800 0.251 0.000 0.963 110 D HN 0.219 nan 8.370 nan 0.000 0.450 111 F N 1.823 121.741 119.950 -0.053 0.000 2.120 111 F HA -0.270 4.256 4.527 -0.002 0.000 0.300 111 F C 2.174 177.896 175.800 -0.131 0.000 1.095 111 F CA 1.678 59.644 58.000 -0.057 0.000 1.249 111 F CB -0.024 38.783 39.000 -0.320 0.000 0.995 111 F HN -0.080 nan 8.300 nan 0.000 0.480 112 V N -2.926 116.869 119.914 -0.199 0.000 2.649 112 V HA -0.121 3.997 4.120 -0.003 0.000 0.248 112 V C 2.033 178.104 176.094 -0.040 0.000 1.054 112 V CA 1.754 63.959 62.300 -0.159 0.000 1.073 112 V CB -1.473 30.221 31.823 -0.214 0.000 0.699 112 V HN 0.380 nan 8.190 nan 0.000 0.463 113 T N 1.658 116.189 114.554 -0.039 0.000 2.674 113 T HA -0.121 4.227 4.350 -0.003 0.000 0.265 113 T C 2.269 176.917 174.700 -0.086 0.000 1.039 113 T CA 2.136 64.213 62.100 -0.037 0.000 1.150 113 T CB -0.831 68.047 68.868 0.017 0.000 0.864 113 T HN 0.764 nan 8.240 nan 0.000 0.427 114 A N 1.516 124.304 122.820 -0.053 0.000 1.881 114 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 114 A C 2.381 179.718 177.584 -0.411 0.000 1.215 114 A CA 1.907 53.809 52.037 -0.224 0.000 0.648 114 A CB -1.229 17.746 19.000 -0.041 0.000 0.832 114 A HN 0.476 nan 8.150 nan 0.000 0.455 115 L N -0.858 120.179 121.223 -0.309 0.000 2.093 115 L HA -0.143 4.196 4.340 -0.003 0.000 0.208 115 L C 2.939 179.746 176.870 -0.104 0.000 1.085 115 L CA 1.451 56.157 54.840 -0.224 0.000 0.755 115 L CB -0.264 41.692 42.059 -0.171 0.000 0.904 115 L HN 0.540 nan 8.230 nan 0.000 0.435 116 S N -0.061 115.544 115.700 -0.158 0.000 2.382 116 S HA -0.162 4.307 4.470 -0.003 0.000 0.228 116 S C 1.900 176.310 174.600 -0.317 0.000 1.027 116 S CA 1.238 59.163 58.200 -0.459 0.000 0.991 116 S CB -0.198 62.728 63.200 -0.456 0.000 0.823 116 S HN 0.325 nan 8.310 nan 0.000 0.469 117 I N 0.512 120.930 120.570 -0.253 0.000 2.193 117 I HA -0.084 4.084 4.170 -0.003 0.000 0.240 117 I C 2.064 178.041 176.117 -0.234 0.000 1.084 117 I CA 0.647 61.821 61.300 -0.209 0.000 1.365 117 I CB -0.263 37.632 38.000 -0.176 0.000 1.064 117 I HN 0.272 nan 8.210 nan 0.000 0.410 118 L N 0.113 121.125 121.223 -0.352 0.000 2.141 118 L HA -0.117 4.221 4.340 -0.003 0.000 0.209 118 L C 2.098 178.858 176.870 -0.183 0.000 1.094 118 L CA 1.834 56.481 54.840 -0.321 0.000 0.763 118 L CB -0.545 41.230 42.059 -0.474 0.000 0.908 118 L HN 0.209 nan 8.230 nan 0.000 0.437 119 L N -2.208 118.925 121.223 -0.151 0.000 2.554 119 L HA 0.109 4.447 4.340 -0.003 0.000 0.225 119 L C 1.887 178.690 176.870 -0.112 0.000 1.104 119 L CA 0.018 54.794 54.840 -0.108 0.000 0.866 119 L CB -0.024 42.012 42.059 -0.039 0.000 1.047 119 L HN 0.146 nan 8.230 nan 0.000 0.468 120 R N -0.254 120.167 120.500 -0.131 0.000 2.573 120 R HA 0.250 4.588 4.340 -0.003 0.000 0.224 120 R C 0.944 177.199 176.300 -0.076 0.000 0.904 120 R CA 0.493 56.532 56.100 -0.102 0.000 0.995 120 R CB -0.027 30.159 30.300 -0.191 0.000 1.430 120 R HN 0.166 nan 8.270 nan 0.000 0.631 121 G N 1.162 109.903 108.800 -0.099 0.000 2.750 121 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.250 121 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.250 121 G C 0.056 174.946 174.900 -0.017 0.000 1.230 121 G CA 0.140 45.204 45.100 -0.060 0.000 0.883 121 G HN 0.095 nan 8.290 nan 0.000 0.573 122 T N -1.450 113.106 114.554 0.003 0.000 2.903 122 T HA 0.042 4.390 4.350 -0.003 0.000 0.314 122 T C 1.799 176.530 174.700 0.051 0.000 1.078 122 T CA 0.050 62.166 62.100 0.027 0.000 1.114 122 T CB 0.762 69.646 68.868 0.025 0.000 0.987 122 T HN 0.295 nan 8.240 nan 0.000 0.548 123 V N 3.962 123.906 119.914 0.050 0.000 2.250 123 V HA -0.212 3.906 4.120 -0.003 0.000 0.250 123 V C 2.461 178.592 176.094 0.063 0.000 1.060 123 V CA 2.495 64.819 62.300 0.041 0.000 1.030 123 V CB -1.222 30.613 31.823 0.020 0.000 0.643 123 V HN 1.005 nan 8.190 nan 0.000 0.445 124 H N 0.286 119.348 119.070 -0.013 0.000 2.292 124 H HA -0.239 4.315 4.556 -0.003 0.000 0.292 124 H C 2.443 177.783 175.328 0.020 0.000 1.100 124 H CA 2.627 58.669 56.048 -0.010 0.000 1.238 124 H CB -0.044 29.707 29.762 -0.018 0.000 1.355 124 H HN 0.578 nan 8.280 nan 0.000 0.484 125 E N -0.218 120.127 120.200 0.242 0.000 2.051 125 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 125 E C 2.693 179.387 176.600 0.158 0.000 0.991 125 E CA 1.533 58.046 56.400 0.188 0.000 0.799 125 E CB 0.019 29.779 29.700 0.101 0.000 0.748 125 E HN 0.569 nan 8.360 nan 0.000 0.449 126 K N 1.033 121.493 120.400 0.100 0.000 2.057 126 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 126 K C 1.916 178.614 176.600 0.163 0.000 1.049 126 K CA 1.353 57.693 56.287 0.088 0.000 0.931 126 K CB -1.038 31.479 32.500 0.029 0.000 0.714 126 K HN 0.070 nan 8.250 nan 0.000 0.440 127 L N -0.414 120.876 121.223 0.113 0.000 2.056 127 L HA -0.085 4.253 4.340 -0.003 0.000 0.207 127 L C 3.039 180.047 176.870 0.229 0.000 1.078 127 L CA 1.244 56.165 54.840 0.134 0.000 0.749 127 L CB -0.210 41.819 42.059 -0.049 0.000 0.901 127 L HN 0.414 nan 8.230 nan 0.000 0.433 128 R N -0.686 119.886 120.500 0.120 0.000 2.096 128 R HA -0.244 4.094 4.340 -0.003 0.000 0.235 128 R C 2.193 178.601 176.300 0.180 0.000 1.127 128 R CA 1.807 57.982 56.100 0.125 0.000 0.968 128 R CB -0.353 29.998 30.300 0.086 0.000 0.861 128 R HN 0.382 nan 8.270 nan 0.000 0.440 129 W N 0.694 122.012 121.300 0.031 0.000 2.358 129 W HA -0.160 4.498 4.660 -0.003 0.000 0.303 129 W C 2.116 178.588 176.519 -0.078 0.000 1.208 129 W CA 1.955 59.277 57.345 -0.038 0.000 1.274 129 W CB -0.365 29.052 29.460 -0.071 0.000 1.138 129 W HN -0.031 nan 8.180 nan 0.000 0.515 130 T N 0.306 115.013 114.554 0.255 0.000 2.746 130 T HA -0.250 4.098 4.350 -0.003 0.000 0.267 130 T C 1.470 175.945 174.700 -0.375 0.000 1.039 130 T CA 1.567 63.642 62.100 -0.041 0.000 1.142 130 T CB -0.701 68.194 68.868 0.045 0.000 0.866 130 T HN 0.174 nan 8.240 nan 0.000 0.444 131 F N 2.631 122.437 119.950 -0.240 0.000 2.095 131 F HA -0.148 4.377 4.527 -0.003 0.000 0.298 131 F C 2.234 177.863 175.800 -0.285 0.000 1.104 131 F CA 1.330 59.146 58.000 -0.307 0.000 1.232 131 F CB -0.386 38.557 39.000 -0.095 0.000 0.987 131 F HN 0.134 nan 8.300 nan 0.000 0.475 132 N N 0.449 119.031 118.700 -0.196 0.000 2.223 132 N HA -0.173 4.565 4.740 -0.003 0.000 0.185 132 N C 1.868 177.092 175.510 -0.476 0.000 1.016 132 N CA 1.223 54.071 53.050 -0.337 0.000 0.863 132 N CB -0.284 37.987 38.487 -0.360 0.000 0.983 132 N HN 0.294 nan 8.380 nan 0.000 0.429 133 L N 0.600 121.473 121.223 -0.584 0.000 2.027 133 L HA -0.105 4.233 4.340 -0.003 0.000 0.206 133 L C 1.729 178.449 176.870 -0.250 0.000 1.074 133 L CA 1.588 56.133 54.840 -0.492 0.000 0.745 133 L CB -0.983 40.775 42.059 -0.501 0.000 0.898 133 L HN 0.073 nan 8.230 nan 0.000 0.433 134 Y N -0.421 119.673 120.300 -0.344 0.000 2.200 134 Y HA -0.074 4.475 4.550 -0.003 0.000 0.290 134 Y C 1.135 176.809 175.900 -0.376 0.000 1.137 134 Y CA 0.479 58.370 58.100 -0.350 0.000 1.163 134 Y CB -1.063 37.116 38.460 -0.469 0.000 0.988 134 Y HN 0.291 nan 8.280 nan 0.000 0.518 135 D N 0.956 121.131 120.400 -0.375 0.000 2.489 135 D HA 0.035 4.673 4.640 -0.003 0.000 0.237 135 D C 1.093 177.256 176.300 -0.228 0.000 1.212 135 D CA 0.161 53.956 54.000 -0.342 0.000 1.058 135 D CB -0.550 39.968 40.800 -0.469 0.000 1.098 135 D HN 0.222 nan 8.370 nan 0.000 0.509 136 I N 2.257 122.718 120.570 -0.181 0.000 2.127 136 I HA -0.301 3.867 4.170 -0.003 0.000 0.241 136 I C 1.725 177.717 176.117 -0.208 0.000 1.075 136 I CA 1.397 62.557 61.300 -0.233 0.000 1.334 136 I CB -0.475 37.361 38.000 -0.274 0.000 1.040 136 I HN 0.469 nan 8.210 nan 0.000 0.405 137 N N 0.943 119.557 118.700 -0.144 0.000 2.421 137 N HA 0.046 4.784 4.740 -0.003 0.000 0.201 137 N C -0.151 175.307 175.510 -0.087 0.000 1.198 137 N CA -0.207 52.777 53.050 -0.111 0.000 0.838 137 N CB -0.044 38.396 38.487 -0.079 0.000 1.011 137 N HN 0.083 nan 8.380 nan 0.000 0.463 138 K N 0.997 121.339 120.400 -0.098 0.000 4.838 138 K HA -0.185 4.133 4.320 -0.003 0.000 0.300 138 K C -0.874 175.718 176.600 -0.015 0.000 0.861 138 K CA 1.111 57.361 56.287 -0.063 0.000 0.929 138 K CB -0.872 31.587 32.500 -0.069 0.000 1.772 138 K HN 0.733 nan 8.250 nan 0.000 0.422 139 D N -0.178 120.237 120.400 0.027 0.000 2.563 139 D HA 0.180 4.818 4.640 -0.003 0.000 0.256 139 D C 0.819 177.267 176.300 0.245 0.000 1.400 139 D CA 0.271 54.316 54.000 0.075 0.000 0.800 139 D CB 0.039 40.839 40.800 0.000 0.000 1.145 139 D HN 0.446 nan 8.370 nan 0.000 0.501 140 G N 0.022 108.986 108.800 0.273 0.000 2.153 140 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.252 140 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.252 140 G C -0.439 174.788 174.900 0.545 0.000 0.994 140 G CA 0.478 45.852 45.100 0.455 0.000 0.698 140 G HN 0.461 nan 8.290 nan 0.000 0.521 141 Y N -0.942 119.451 120.300 0.155 0.000 2.406 141 Y HA 0.616 5.164 4.550 -0.003 0.000 0.340 141 Y C 0.452 176.351 175.900 -0.001 0.000 0.975 141 Y CA -1.235 56.949 58.100 0.139 0.000 1.056 141 Y CB 1.642 40.158 38.460 0.093 0.000 1.210 141 Y HN 0.081 nan 8.280 nan 0.000 0.448 142 I N 5.267 125.899 120.570 0.104 0.000 2.339 142 I HA 0.284 4.452 4.170 -0.003 0.000 0.290 142 I C -0.842 175.446 176.117 0.284 0.000 0.994 142 I CA -0.715 60.609 61.300 0.041 0.000 1.191 142 I CB 0.923 38.846 38.000 -0.128 0.000 1.343 142 I HN 0.599 nan 8.210 nan 0.000 0.458 143 N N 5.029 123.893 118.700 0.273 0.000 2.404 143 N HA 0.388 5.126 4.740 -0.003 0.000 0.297 143 N C 0.632 176.295 175.510 0.255 0.000 1.163 143 N CA -0.534 52.709 53.050 0.321 0.000 0.864 143 N CB 1.158 39.731 38.487 0.143 0.000 1.247 143 N HN 0.425 nan 8.380 nan 0.000 0.510 144 K N 0.796 121.172 120.400 -0.041 0.000 2.077 144 K HA -0.255 4.063 4.320 -0.003 0.000 0.213 144 K C 1.538 178.131 176.600 -0.011 0.000 1.051 144 K CA 2.115 58.319 56.287 -0.139 0.000 0.929 144 K CB -1.408 30.868 32.500 -0.373 0.000 0.715 144 K HN 0.784 nan 8.250 nan 0.000 0.451 145 E N 0.165 120.352 120.200 -0.022 0.000 2.113 145 E HA -0.259 4.089 4.350 -0.003 0.000 0.210 145 E C 2.169 178.775 176.600 0.010 0.000 1.040 145 E CA 2.233 58.628 56.400 -0.009 0.000 0.847 145 E CB -0.026 29.670 29.700 -0.006 0.000 0.755 145 E HN 0.949 nan 8.360 nan 0.000 0.459 146 E N -0.721 119.495 120.200 0.027 0.000 2.340 146 E HA -0.059 4.289 4.350 -0.003 0.000 0.194 146 E C 2.032 178.628 176.600 -0.007 0.000 0.996 146 E CA 0.108 56.525 56.400 0.028 0.000 0.869 146 E CB -0.173 29.533 29.700 0.010 0.000 0.835 146 E HN 0.051 nan 8.360 nan 0.000 0.493 147 M N 0.966 120.545 119.600 -0.035 0.000 2.132 147 M HA -0.033 4.445 4.480 -0.003 0.000 0.263 147 M C 2.124 178.315 176.300 -0.182 0.000 1.065 147 M CA 1.442 56.633 55.300 -0.183 0.000 1.122 147 M CB -0.160 32.383 32.600 -0.094 0.000 1.365 147 M HN 0.093 nan 8.290 nan 0.000 0.411 148 M N -0.047 119.497 119.600 -0.093 0.000 2.082 148 M HA -0.266 4.212 4.480 -0.003 0.000 0.258 148 M C 1.735 177.961 176.300 -0.124 0.000 1.069 148 M CA 1.818 57.052 55.300 -0.110 0.000 1.102 148 M CB -1.569 30.992 32.600 -0.065 0.000 1.336 148 M HN 0.275 nan 8.290 nan 0.000 0.404 149 D N 0.589 120.957 120.400 -0.053 0.000 2.126 149 D HA -0.185 4.453 4.640 -0.003 0.000 0.190 149 D C 2.035 178.220 176.300 -0.192 0.000 1.001 149 D CA 1.322 55.303 54.000 -0.032 0.000 0.841 149 D CB -0.216 40.714 40.800 0.216 0.000 0.949 149 D HN 0.275 nan 8.370 nan 0.000 0.446 150 I N 1.026 121.501 120.570 -0.158 0.000 2.127 150 I HA -0.207 3.962 4.170 -0.003 0.000 0.241 150 I C 2.697 178.675 176.117 -0.231 0.000 1.075 150 I CA 0.820 62.002 61.300 -0.196 0.000 1.334 150 I CB -1.210 36.712 38.000 -0.131 0.000 1.040 150 I HN -0.076 nan 8.210 nan 0.000 0.405 151 V N 1.373 121.107 119.914 -0.301 0.000 2.343 151 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 151 V C 3.110 178.946 176.094 -0.429 0.000 1.051 151 V CA 2.576 64.632 62.300 -0.408 0.000 1.036 151 V CB -1.422 30.092 31.823 -0.514 0.000 0.654 151 V HN 0.546 nan 8.190 nan 0.000 0.451 152 K N 0.474 120.677 120.400 -0.329 0.000 2.032 152 K HA -0.128 4.190 4.320 -0.003 0.000 0.209 152 K C 2.292 178.802 176.600 -0.149 0.000 1.048 152 K CA 1.994 58.150 56.287 -0.219 0.000 0.927 152 K CB -1.364 31.044 32.500 -0.153 0.000 0.712 152 K HN 0.604 nan 8.250 nan 0.000 0.441 153 A N 0.455 123.151 122.820 -0.206 0.000 1.940 153 A HA -0.003 4.315 4.320 -0.003 0.000 0.219 153 A C 2.458 179.970 177.584 -0.121 0.000 1.176 153 A CA 1.695 53.615 52.037 -0.195 0.000 0.631 153 A CB -0.350 18.413 19.000 -0.395 0.000 0.814 153 A HN 0.526 nan 8.150 nan 0.000 0.446 154 I N -2.463 118.030 120.570 -0.128 0.000 2.333 154 I HA -0.152 4.016 4.170 -0.003 0.000 0.246 154 I C 2.262 178.319 176.117 -0.099 0.000 1.106 154 I CA 0.796 61.995 61.300 -0.168 0.000 1.411 154 I CB -0.273 37.650 38.000 -0.128 0.000 1.082 154 I HN 0.319 nan 8.210 nan 0.000 0.420 155 Y N 1.425 121.581 120.300 -0.240 0.000 2.151 155 Y HA -0.324 4.224 4.550 -0.003 0.000 0.284 155 Y C 2.353 178.118 175.900 -0.225 0.000 1.166 155 Y CA 1.281 59.249 58.100 -0.218 0.000 1.163 155 Y CB -0.836 37.521 38.460 -0.171 0.000 0.974 155 Y HN 0.245 nan 8.280 nan 0.000 0.511 156 D N -0.642 119.740 120.400 -0.029 0.000 2.117 156 D HA -0.225 4.413 4.640 -0.003 0.000 0.197 156 D C 2.362 178.552 176.300 -0.183 0.000 0.987 156 D CA 1.272 55.217 54.000 -0.092 0.000 0.829 156 D CB -0.573 40.186 40.800 -0.067 0.000 0.961 156 D HN 0.326 nan 8.370 nan 0.000 0.460 157 M N -0.188 119.254 119.600 -0.262 0.000 2.267 157 M HA -0.158 4.320 4.480 -0.003 0.000 0.263 157 M C 1.443 177.287 176.300 -0.761 0.000 1.063 157 M CA 1.231 56.279 55.300 -0.419 0.000 1.090 157 M CB 0.109 32.420 32.600 -0.481 0.000 1.392 157 M HN 0.032 nan 8.290 nan 0.000 0.422 158 M N -2.457 116.724 119.600 -0.699 0.000 2.251 158 M HA 0.477 4.955 4.480 -0.003 0.000 0.173 158 M C 0.944 177.073 176.300 -0.285 0.000 1.520 158 M CA 0.480 55.416 55.300 -0.605 0.000 1.619 158 M CB -0.141 32.115 32.600 -0.574 0.000 0.908 158 M HN 0.000 nan 8.290 nan 0.000 0.731 159 G N 0.320 108.964 108.800 -0.261 0.000 4.677 159 G HA2 0.555 4.514 3.960 -0.003 0.000 0.225 159 G HA3 0.555 4.514 3.960 -0.003 0.000 0.225 159 G C 0.042 174.798 174.900 -0.240 0.000 0.876 159 G CA 0.037 45.009 45.100 -0.214 0.000 0.652 159 G HN 0.726 nan 8.290 nan 0.000 0.481 160 A N -0.400 122.255 122.820 -0.275 0.000 2.236 160 A HA 0.513 4.831 4.320 -0.003 0.000 0.214 160 A C 1.118 178.634 177.584 -0.114 0.000 1.287 160 A CA 1.648 53.545 52.037 -0.233 0.000 0.909 160 A CB -0.835 18.084 19.000 -0.135 0.000 0.839 160 A HN 1.722 nan 8.150 nan 0.000 0.486 161 Y N -3.869 116.357 120.300 -0.123 0.000 2.580 161 Y HA 0.395 4.943 4.550 -0.003 0.000 0.299 161 Y C 1.399 177.242 175.900 -0.095 0.000 0.980 161 Y CA 0.510 58.559 58.100 -0.084 0.000 0.956 161 Y CB -0.883 37.549 38.460 -0.048 0.000 1.397 161 Y HN 0.852 nan 8.280 nan 0.000 0.560 162 T N 1.912 116.365 114.554 -0.168 0.000 2.276 162 T HA 0.072 4.420 4.350 -0.003 0.000 0.202 162 T C 0.758 175.397 174.700 -0.102 0.000 1.117 162 T CA 1.283 63.192 62.100 -0.319 0.000 1.808 162 T CB -1.472 67.123 68.868 -0.454 0.000 1.045 162 T HN 1.643 nan 8.240 nan 0.000 0.441 163 Y N 5.051 125.322 120.300 -0.049 0.000 1.649 163 Y HA -0.346 4.202 4.550 -0.003 0.000 0.140 163 Y C -0.708 175.221 175.900 0.047 0.000 0.931 163 Y CA 3.508 61.644 58.100 0.059 0.000 0.698 163 Y CB -1.666 36.875 38.460 0.135 0.000 0.625 163 Y HN 0.579 nan 8.280 nan 0.000 0.666 164 P HA -0.104 nan 4.420 nan 0.000 0.216 164 P C 1.778 178.949 177.300 -0.214 0.000 1.153 164 P CA 2.677 65.578 63.100 -0.332 0.000 0.848 164 P CB -0.489 31.186 31.700 -0.042 0.000 0.787 165 V N 0.206 120.056 119.914 -0.105 0.000 2.794 165 V HA -0.214 3.904 4.120 -0.003 0.000 0.260 165 V C 1.662 177.673 176.094 -0.139 0.000 1.103 165 V CA 1.699 63.936 62.300 -0.105 0.000 1.125 165 V CB -1.845 29.921 31.823 -0.095 0.000 0.702 165 V HN -0.012 nan 8.190 nan 0.000 0.494 166 L N -0.403 120.721 121.223 -0.165 0.000 4.414 166 L HA -0.259 4.079 4.340 -0.003 0.000 0.516 166 L C 1.500 178.308 176.870 -0.104 0.000 0.964 166 L CA 0.235 54.988 54.840 -0.144 0.000 0.946 166 L CB -2.128 39.825 42.059 -0.176 0.000 1.848 166 L HN 0.747 nan 8.230 nan 0.000 1.064 167 A N -0.243 122.505 122.820 -0.121 0.000 2.644 167 A HA 0.278 4.596 4.320 -0.003 0.000 0.230 167 A C 1.264 178.822 177.584 -0.043 0.000 1.080 167 A CA 1.365 53.335 52.037 -0.112 0.000 0.773 167 A CB 0.051 18.915 19.000 -0.227 0.000 1.007 167 A HN 0.550 nan 8.150 nan 0.000 0.512 168 E N -0.323 119.875 120.200 -0.002 0.000 2.571 168 E HA 0.350 4.698 4.350 -0.003 0.000 0.204 168 E C 0.828 177.477 176.600 0.082 0.000 0.851 168 E CA 0.969 57.388 56.400 0.031 0.000 1.358 168 E CB -1.140 28.570 29.700 0.016 0.000 1.327 168 E HN 1.643 nan 8.360 nan 0.000 0.665 169 D N 1.451 121.921 120.400 0.117 0.000 2.554 169 D HA 0.441 5.079 4.640 -0.003 0.000 0.251 169 D C 0.813 177.277 176.300 0.274 0.000 1.213 169 D CA 0.608 54.725 54.000 0.194 0.000 0.900 169 D CB -1.194 39.774 40.800 0.280 0.000 1.135 169 D HN 0.866 nan 8.370 nan 0.000 0.522 170 T N 1.540 116.199 114.554 0.175 0.000 2.595 170 T HA 0.367 4.715 4.350 -0.003 0.000 0.339 170 T C -0.350 174.402 174.700 0.087 0.000 1.059 170 T CA 0.229 62.406 62.100 0.128 0.000 1.035 170 T CB 0.133 69.040 68.868 0.065 0.000 1.003 170 T HN 0.400 nan 8.240 nan 0.000 0.540 171 P HA 0.155 nan 4.420 nan 0.000 0.251 171 P C 1.417 178.663 177.300 -0.090 0.000 1.223 171 P CA 0.627 63.599 63.100 -0.215 0.000 0.796 171 P CB 0.185 31.739 31.700 -0.243 0.000 1.068 172 R N 0.250 120.738 120.500 -0.019 0.000 2.055 172 R HA 0.085 4.423 4.340 -0.003 0.000 0.221 172 R C 2.489 178.808 176.300 0.032 0.000 1.154 172 R CA 1.769 57.867 56.100 -0.002 0.000 0.975 172 R CB -2.216 28.081 30.300 -0.005 0.000 0.869 172 R HN 0.344 nan 8.270 nan 0.000 0.437 173 Q N 0.388 120.211 119.800 0.040 0.000 2.576 173 Q HA 0.002 4.340 4.340 -0.003 0.000 0.219 173 Q C 1.435 177.443 176.000 0.013 0.000 0.976 173 Q CA 1.680 57.499 55.803 0.028 0.000 0.977 173 Q CB -1.134 27.614 28.738 0.016 0.000 0.988 173 Q HN 0.962 nan 8.270 nan 0.000 0.555 174 H N -2.890 116.183 119.070 0.005 0.000 2.735 174 H HA 0.226 4.780 4.556 -0.003 0.000 0.250 174 H C 1.868 177.218 175.328 0.036 0.000 0.948 174 H CA 0.695 56.747 56.048 0.006 0.000 1.137 174 H CB 1.253 30.969 29.762 -0.077 0.000 1.440 174 H HN 0.274 nan 8.280 nan 0.000 0.444 175 V N 1.005 121.013 119.914 0.157 0.000 2.343 175 V HA -0.229 3.889 4.120 -0.003 0.000 0.247 175 V C 1.480 177.781 176.094 0.345 0.000 1.051 175 V CA 2.146 64.570 62.300 0.208 0.000 1.036 175 V CB -0.222 31.676 31.823 0.124 0.000 0.654 175 V HN 0.483 nan 8.190 nan 0.000 0.451 176 D N 0.212 120.730 120.400 0.196 0.000 2.117 176 D HA -0.148 4.490 4.640 -0.003 0.000 0.197 176 D C 2.192 178.600 176.300 0.180 0.000 0.987 176 D CA 1.824 55.922 54.000 0.164 0.000 0.829 176 D CB -0.510 40.332 40.800 0.071 0.000 0.961 176 D HN 0.494 nan 8.370 nan 0.000 0.460 177 V N -0.884 119.113 119.914 0.139 0.000 2.407 177 V HA -0.203 3.915 4.120 -0.003 0.000 0.248 177 V C 2.191 178.387 176.094 0.170 0.000 1.055 177 V CA 1.258 63.621 62.300 0.106 0.000 1.049 177 V CB -1.148 30.690 31.823 0.024 0.000 0.662 177 V HN 0.080 nan 8.190 nan 0.000 0.455 178 F N 0.873 120.872 119.950 0.081 0.000 2.026 178 F HA -0.148 4.377 4.527 -0.003 0.000 0.296 178 F C 2.092 177.909 175.800 0.028 0.000 1.133 178 F CA 2.517 60.546 58.000 0.048 0.000 1.188 178 F CB -0.399 38.607 39.000 0.011 0.000 0.968 178 F HN 0.156 nan 8.300 nan 0.000 0.476 179 F N 0.580 120.568 119.950 0.063 0.000 2.134 179 F HA -0.190 4.335 4.527 -0.003 0.000 0.299 179 F C 2.935 178.695 175.800 -0.067 0.000 1.097 179 F CA 2.004 59.975 58.000 -0.048 0.000 1.264 179 F CB -1.292 37.743 39.000 0.058 0.000 1.001 179 F HN 0.155 nan 8.300 nan 0.000 0.479 180 Q N 0.512 120.410 119.800 0.164 0.000 2.437 180 Q HA 0.047 4.385 4.340 -0.003 0.000 0.210 180 Q C 1.547 177.557 176.000 0.017 0.000 0.972 180 Q CA 1.668 57.520 55.803 0.082 0.000 0.903 180 Q CB -1.199 27.580 28.738 0.068 0.000 0.967 180 Q HN 0.464 nan 8.270 nan 0.000 0.486 181 K N -1.428 118.953 120.400 -0.030 0.000 2.592 181 K HA 0.716 5.034 4.320 -0.003 0.000 0.203 181 K C 1.046 177.552 176.600 -0.157 0.000 1.070 181 K CA 0.513 56.761 56.287 -0.066 0.000 1.062 181 K CB 0.198 32.678 32.500 -0.033 0.000 0.814 181 K HN 0.445 nan 8.250 nan 0.000 0.502 182 M N -0.476 118.978 119.600 -0.243 0.000 2.069 182 M HA 0.245 4.723 4.480 -0.003 0.000 0.208 182 M C -0.614 175.556 176.300 -0.216 0.000 1.459 182 M CA 0.195 55.291 55.300 -0.340 0.000 0.992 182 M CB 1.246 33.364 32.600 -0.803 0.000 1.566 182 M HN 0.235 nan 8.290 nan 0.000 0.571 183 D N 1.832 122.132 120.400 -0.167 0.000 2.367 183 D HA 0.031 4.669 4.640 -0.003 0.000 0.255 183 D C 0.902 177.203 176.300 0.002 0.000 1.300 183 D CA 0.508 54.498 54.000 -0.016 0.000 0.959 183 D CB 0.577 41.491 40.800 0.190 0.000 1.064 183 D HN 0.140 nan 8.370 nan 0.000 0.509 184 K N 2.894 123.283 120.400 -0.020 0.000 1.978 184 K HA -0.162 4.156 4.320 -0.003 0.000 0.214 184 K C 1.380 177.982 176.600 0.004 0.000 1.049 184 K CA 1.297 57.575 56.287 -0.016 0.000 0.939 184 K CB 0.004 32.488 32.500 -0.026 0.000 0.721 184 K HN 0.575 nan 8.250 nan 0.000 0.441 185 N N 0.580 119.288 118.700 0.013 0.000 2.467 185 N HA -0.087 4.651 4.740 -0.003 0.000 0.184 185 N C -0.181 175.347 175.510 0.029 0.000 1.106 185 N CA 0.512 53.573 53.050 0.018 0.000 0.892 185 N CB 0.315 38.812 38.487 0.017 0.000 0.969 185 N HN -0.031 nan 8.380 nan 0.000 0.454 186 K N 0.652 121.079 120.400 0.046 0.000 3.299 186 K HA -0.101 4.218 4.320 -0.003 0.000 0.284 186 K C -0.344 176.287 176.600 0.051 0.000 1.235 186 K CA 0.965 57.284 56.287 0.053 0.000 0.833 186 K CB -1.757 30.764 32.500 0.034 0.000 1.330 186 K HN 0.584 nan 8.250 nan 0.000 0.510 187 D N -0.841 119.599 120.400 0.067 0.000 2.328 187 D HA 0.197 4.835 4.640 -0.003 0.000 0.221 187 D C 1.189 177.534 176.300 0.075 0.000 1.072 187 D CA 0.597 54.635 54.000 0.064 0.000 0.850 187 D CB -0.182 40.660 40.800 0.070 0.000 0.922 187 D HN 0.416 nan 8.370 nan 0.000 0.516 188 G N 0.379 109.232 108.800 0.088 0.000 2.166 188 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.260 188 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.260 188 G C -0.058 174.943 174.900 0.168 0.000 0.986 188 G CA 0.397 45.517 45.100 0.033 0.000 0.683 188 G HN 0.438 nan 8.290 nan 0.000 0.527 189 I N 0.399 121.143 120.570 0.289 0.000 2.512 189 I HA 0.552 4.720 4.170 -0.003 0.000 0.287 189 I C -0.435 175.832 176.117 0.250 0.000 1.069 189 I CA -1.141 60.361 61.300 0.337 0.000 1.056 189 I CB 1.933 40.106 38.000 0.289 0.000 1.229 189 I HN -0.053 nan 8.210 nan 0.000 0.429 190 V N 8.168 128.217 119.914 0.225 0.000 2.370 190 V HA 0.538 4.656 4.120 -0.003 0.000 0.283 190 V C 0.374 176.513 176.094 0.076 0.000 1.023 190 V CA -0.100 62.230 62.300 0.050 0.000 0.857 190 V CB 1.875 33.601 31.823 -0.162 0.000 0.985 190 V HN 0.928 nan 8.190 nan 0.000 0.443 191 T N 3.865 118.401 114.554 -0.029 0.000 2.912 191 T HA 0.345 4.693 4.350 -0.003 0.000 0.280 191 T C 0.974 175.576 174.700 -0.162 0.000 0.989 191 T CA -0.445 61.584 62.100 -0.118 0.000 0.995 191 T CB 1.392 70.083 68.868 -0.295 0.000 1.077 191 T HN 0.452 nan 8.240 nan 0.000 0.531 192 L N 0.633 121.517 121.223 -0.566 0.000 2.012 192 L HA -0.030 4.308 4.340 -0.003 0.000 0.210 192 L C 1.943 178.560 176.870 -0.421 0.000 1.073 192 L CA 2.003 56.218 54.840 -1.041 0.000 0.748 192 L CB -1.260 40.172 42.059 -1.044 0.000 0.891 192 L HN 0.717 nan 8.230 nan 0.000 0.431 193 D N -0.528 119.710 120.400 -0.271 0.000 2.144 193 D HA -0.215 4.423 4.640 -0.003 0.000 0.199 193 D C 2.123 178.350 176.300 -0.123 0.000 0.984 193 D CA 1.306 55.206 54.000 -0.167 0.000 0.834 193 D CB 0.067 40.797 40.800 -0.117 0.000 0.955 193 D HN 0.536 nan 8.370 nan 0.000 0.465 194 E N -0.804 119.338 120.200 -0.097 0.000 2.077 194 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 194 E C 1.839 178.426 176.600 -0.021 0.000 0.989 194 E CA 0.564 56.930 56.400 -0.056 0.000 0.800 194 E CB -0.092 29.582 29.700 -0.042 0.000 0.746 194 E HN 0.183 nan 8.360 nan 0.000 0.452 195 F N 0.716 120.581 119.950 -0.142 0.000 2.206 195 F HA -0.051 4.474 4.527 -0.003 0.000 0.298 195 F C 1.681 177.421 175.800 -0.100 0.000 1.090 195 F CA 0.963 58.913 58.000 -0.083 0.000 1.323 195 F CB -0.090 38.963 39.000 0.089 0.000 1.028 195 F HN -0.019 nan 8.300 nan 0.000 0.492 196 L N 0.143 121.231 121.223 -0.226 0.000 1.976 196 L HA -0.210 4.128 4.340 -0.003 0.000 0.209 196 L C 2.624 179.341 176.870 -0.255 0.000 1.071 196 L CA 2.070 56.722 54.840 -0.314 0.000 0.746 196 L CB -0.944 40.945 42.059 -0.283 0.000 0.890 196 L HN 0.180 nan 8.230 nan 0.000 0.432 197 E N -0.460 119.636 120.200 -0.173 0.000 2.153 197 E HA -0.235 4.113 4.350 -0.003 0.000 0.194 197 E C 2.227 178.745 176.600 -0.136 0.000 0.988 197 E CA 1.371 57.694 56.400 -0.127 0.000 0.811 197 E CB 0.103 29.749 29.700 -0.090 0.000 0.746 197 E HN 0.300 nan 8.360 nan 0.000 0.466 198 S N -0.776 114.826 115.700 -0.164 0.000 2.383 198 S HA -0.106 4.362 4.470 -0.003 0.000 0.227 198 S C 1.948 176.441 174.600 -0.179 0.000 1.026 198 S CA 1.119 59.225 58.200 -0.157 0.000 0.981 198 S CB -0.202 62.901 63.200 -0.160 0.000 0.818 198 S HN 0.498 nan 8.310 nan 0.000 0.472 199 C N 1.676 120.815 119.300 -0.268 0.000 2.485 199 C HA 0.120 4.578 4.460 -0.003 0.000 0.278 199 C C 2.710 177.608 174.990 -0.154 0.000 1.356 199 C CA -0.102 58.770 59.018 -0.244 0.000 1.747 199 C CB -0.884 26.617 27.740 -0.399 0.000 2.001 199 C HN 0.608 nan 8.230 nan 0.000 0.501 200 Q N 1.226 120.938 119.800 -0.146 0.000 2.170 200 Q HA -0.142 4.196 4.340 -0.003 0.000 0.203 200 Q C 2.178 178.138 176.000 -0.067 0.000 0.976 200 Q CA 2.180 57.928 55.803 -0.092 0.000 0.858 200 Q CB -0.795 27.894 28.738 -0.081 0.000 0.907 200 Q HN 0.865 nan 8.270 nan 0.000 0.433 201 E N 2.042 122.199 120.200 -0.073 0.000 2.268 201 E HA -0.123 4.225 4.350 -0.003 0.000 0.195 201 E C 0.732 177.307 176.600 -0.042 0.000 0.995 201 E CA 1.021 57.389 56.400 -0.053 0.000 0.836 201 E CB -0.314 29.352 29.700 -0.055 0.000 0.763 201 E HN 0.282 nan 8.360 nan 0.000 0.491 202 D N 0.439 120.811 120.400 -0.048 0.000 2.453 202 D HA 0.053 4.691 4.640 -0.003 0.000 0.223 202 D C -0.229 176.061 176.300 -0.016 0.000 1.183 202 D CA -0.289 53.694 54.000 -0.028 0.000 0.933 202 D CB 0.421 41.204 40.800 -0.028 0.000 1.038 202 D HN 0.064 nan 8.370 nan 0.000 0.513 203 D N 2.355 122.749 120.400 -0.010 0.000 2.191 203 D HA -0.198 4.440 4.640 -0.003 0.000 0.195 203 D C 1.320 177.623 176.300 0.005 0.000 1.003 203 D CA 1.050 55.048 54.000 -0.003 0.000 0.867 203 D CB 0.389 41.190 40.800 0.000 0.000 0.926 203 D HN 0.464 nan 8.370 nan 0.000 0.450 204 N N -0.298 118.409 118.700 0.012 0.000 2.336 204 N HA -0.050 4.689 4.740 -0.003 0.000 0.177 204 N C 2.069 177.595 175.510 0.028 0.000 1.018 204 N CA 0.911 53.974 53.050 0.022 0.000 0.878 204 N CB -0.305 38.200 38.487 0.030 0.000 0.997 204 N HN 0.274 nan 8.380 nan 0.000 0.433 205 I N 0.356 120.942 120.570 0.027 0.000 2.700 205 I HA -0.048 4.121 4.170 -0.003 0.000 0.261 205 I C 2.245 178.370 176.117 0.013 0.000 1.219 205 I CA 1.107 62.426 61.300 0.032 0.000 1.463 205 I CB -0.701 37.317 38.000 0.031 0.000 1.092 205 I HN 0.071 nan 8.210 nan 0.000 0.452 206 M N 0.072 119.673 119.600 0.003 0.000 2.276 206 M HA -0.004 4.474 4.480 -0.003 0.000 0.262 206 M C 2.582 178.888 176.300 0.011 0.000 1.098 206 M CA 1.821 57.120 55.300 -0.003 0.000 1.167 206 M CB -0.752 31.842 32.600 -0.011 0.000 1.337 206 M HN 0.715 nan 8.290 nan 0.000 0.446 207 R N 0.063 120.573 120.500 0.016 0.000 2.189 207 R HA 0.110 4.448 4.340 -0.003 0.000 0.218 207 R C 2.171 178.489 176.300 0.030 0.000 1.074 207 R CA 1.440 57.553 56.100 0.023 0.000 0.991 207 R CB -0.920 29.394 30.300 0.022 0.000 0.883 207 R HN 0.294 nan 8.270 nan 0.000 0.457 208 S N 2.667 118.386 115.700 0.032 0.000 2.380 208 S HA -0.104 4.364 4.470 -0.003 0.000 0.217 208 S C 2.044 176.664 174.600 0.033 0.000 1.036 208 S CA 1.557 59.779 58.200 0.037 0.000 1.050 208 S CB -0.682 62.545 63.200 0.046 0.000 1.016 208 S HN 0.263 nan 8.310 nan 0.000 0.419 209 L N 0.590 121.831 121.223 0.031 0.000 2.119 209 L HA -0.397 3.941 4.340 -0.003 0.000 0.226 209 L C 2.953 179.837 176.870 0.023 0.000 1.093 209 L CA 2.365 57.220 54.840 0.024 0.000 0.806 209 L CB -0.487 41.583 42.059 0.019 0.000 0.902 209 L HN 0.603 nan 8.230 nan 0.000 0.444 210 Q N -0.550 119.269 119.800 0.032 0.000 2.134 210 Q HA 0.103 4.441 4.340 -0.003 0.000 0.195 210 Q C 1.162 177.206 176.000 0.074 0.000 0.958 210 Q CA 0.546 56.377 55.803 0.047 0.000 0.840 210 Q CB -0.212 28.552 28.738 0.043 0.000 0.918 210 Q HN 0.451 nan 8.270 nan 0.000 0.467 211 L N 1.879 123.143 121.223 0.068 0.000 2.999 211 L HA -0.151 4.187 4.340 -0.003 0.000 0.304 211 L C 0.228 177.166 176.870 0.113 0.000 1.104 211 L CA 0.650 55.542 54.840 0.088 0.000 0.911 211 L CB -1.785 40.309 42.059 0.058 0.000 1.341 211 L HN 0.305 nan 8.230 nan 0.000 0.487 212 F N 4.294 124.251 119.950 0.011 0.000 2.506 212 F HA 0.462 4.987 4.527 -0.003 0.000 0.353 212 F C 1.001 176.814 175.800 0.022 0.000 1.194 212 F CA 0.694 58.703 58.000 0.015 0.000 1.048 212 F CB -0.338 38.671 39.000 0.015 0.000 1.160 212 F HN 1.121 nan 8.300 nan 0.000 0.598 213 Q N 3.822 123.378 119.800 -0.407 0.000 2.584 213 Q HA 0.215 4.553 4.340 -0.003 0.000 0.218 213 Q C -0.630 174.975 176.000 -0.658 0.000 1.079 213 Q CA 0.112 55.688 55.803 -0.378 0.000 1.008 213 Q CB 0.209 28.817 28.738 -0.217 0.000 1.267 213 Q HN 0.757 nan 8.270 nan 0.000 0.586 214 N N -1.536 116.971 118.700 -0.321 0.000 2.609 214 N HA 0.457 5.195 4.740 -0.003 0.000 0.268 214 N C -1.184 174.257 175.510 -0.114 0.000 1.106 214 N CA 0.163 53.079 53.050 -0.224 0.000 0.823 214 N CB 1.231 39.678 38.487 -0.066 0.000 1.263 214 N HN 0.907 nan 8.380 nan 0.000 0.533 215 V N 2.287 122.136 119.914 -0.108 0.000 2.326 215 V HA 0.691 4.809 4.120 -0.003 0.000 0.249 215 V C 0.130 176.170 176.094 -0.089 0.000 1.114 215 V CA 0.488 62.712 62.300 -0.128 0.000 1.028 215 V CB -0.185 31.469 31.823 -0.282 0.000 1.170 215 V HN 0.728 nan 8.190 nan 0.000 0.494 216 M N 0.000 119.569 119.600 -0.051 0.000 2.572 216 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 216 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 216 M CB 0.000 32.606 32.600 0.010 0.000 1.302 216 M HN 0.000 nan 8.290 nan 0.000 0.411