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 2zia_1_A DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLSEDWE VVPEPVARWS NVXXXXXXXX DATA SEQUENCE XXXXXXXXGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNXXXXXA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESESMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.276 176.300 -0.039 0.000 0.893 20 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 20 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 21 I N 3.143 123.690 120.570 -0.038 0.000 2.662 21 I HA -0.026 4.150 4.170 0.010 0.000 0.285 21 I C 1.178 177.234 176.117 -0.102 0.000 1.161 21 I CA 0.584 61.846 61.300 -0.063 0.000 1.415 21 I CB 0.248 38.221 38.000 -0.046 0.000 1.385 21 I HN 0.421 nan 8.210 nan 0.000 0.552 22 K N 6.957 127.267 120.400 -0.150 0.000 2.322 22 K HA 0.332 4.658 4.320 0.010 0.000 0.283 22 K C -0.162 176.253 176.600 -0.308 0.000 1.042 22 K CA -0.489 55.677 56.287 -0.201 0.000 0.958 22 K CB 0.151 32.518 32.500 -0.222 0.000 0.984 22 K HN 0.614 nan 8.250 nan 0.000 0.473 23 K N 2.393 122.624 120.400 -0.281 0.000 2.293 23 K HA 0.467 4.793 4.320 0.010 0.000 0.267 23 K C -0.776 175.595 176.600 -0.383 0.000 1.010 23 K CA -0.662 55.352 56.287 -0.454 0.000 0.875 23 K CB 1.184 33.513 32.500 -0.286 0.000 1.106 23 K HN 0.492 nan 8.250 nan 0.000 0.450 24 I N 2.717 122.982 120.570 -0.508 0.000 2.382 24 I HA 0.128 4.304 4.170 0.010 0.000 0.286 24 I C 0.331 176.417 176.117 -0.051 0.000 1.002 24 I CA -0.619 60.567 61.300 -0.190 0.000 1.135 24 I CB 1.319 39.233 38.000 -0.144 0.000 1.288 24 I HN 0.595 nan 8.210 nan 0.000 0.448 25 S N 7.263 123.046 115.700 0.139 0.000 2.513 25 S HA 0.566 5.042 4.470 0.010 0.000 0.276 25 S C -0.314 174.449 174.600 0.272 0.000 1.254 25 S CA -0.694 57.680 58.200 0.290 0.000 1.053 25 S CB 1.139 64.582 63.200 0.405 0.000 0.958 25 S HN 0.341 nan 8.310 nan 0.000 0.491 26 I N 3.693 124.443 120.570 0.301 0.000 2.297 26 I HA 0.385 4.561 4.170 0.010 0.000 0.291 26 I C 0.425 176.709 176.117 0.278 0.000 1.033 26 I CA -0.204 61.251 61.300 0.258 0.000 1.253 26 I CB 0.241 38.395 38.000 0.256 0.000 1.396 26 I HN 0.727 nan 8.210 nan 0.000 0.476 27 E N 4.338 124.692 120.200 0.257 0.000 2.212 27 E HA 0.838 5.194 4.350 0.010 0.000 0.270 27 E C 0.124 176.942 176.600 0.364 0.000 0.956 27 E CA -0.650 55.956 56.400 0.344 0.000 0.825 27 E CB 2.947 32.816 29.700 0.282 0.000 1.167 27 E HN 0.798 nan 8.360 nan 0.000 0.400 28 G N 1.444 110.476 108.800 0.387 0.000 2.358 28 G HA2 0.017 3.983 3.960 0.010 0.000 0.301 28 G HA3 0.017 3.983 3.960 0.010 0.000 0.301 28 G C -0.790 174.092 174.900 -0.030 0.000 1.539 28 G CA -0.950 44.214 45.100 0.107 0.000 0.893 28 G HN 0.317 nan 8.290 nan 0.000 0.636 29 N N -0.600 117.941 118.700 -0.266 0.000 2.326 29 N HA 0.228 4.974 4.740 0.010 0.000 0.239 29 N C 1.032 176.646 175.510 0.174 0.000 1.301 29 N CA -0.423 52.596 53.050 -0.051 0.000 0.909 29 N CB 0.272 38.740 38.487 -0.032 0.000 1.156 29 N HN 0.474 nan 8.380 nan 0.000 0.462 30 I N 1.461 122.190 120.570 0.265 0.000 2.752 30 I HA -0.096 4.080 4.170 0.010 0.000 0.289 30 I C 1.330 177.542 176.117 0.158 0.000 1.197 30 I CA 0.540 62.004 61.300 0.274 0.000 1.432 30 I CB -0.098 38.099 38.000 0.328 0.000 1.359 30 I HN 0.701 nan 8.210 nan 0.000 0.571 31 A N 4.502 127.409 122.820 0.145 0.000 2.861 31 A HA -0.289 4.037 4.320 0.010 0.000 0.261 31 A C 1.837 179.472 177.584 0.086 0.000 1.351 31 A CA 1.060 53.151 52.037 0.090 0.000 0.904 31 A CB -1.867 17.152 19.000 0.032 0.000 1.076 31 A HN 1.083 nan 8.150 nan 0.000 0.729 32 A N -1.281 121.602 122.820 0.104 0.000 1.978 32 A HA 0.364 4.690 4.320 0.010 0.000 0.220 32 A C 2.611 180.293 177.584 0.163 0.000 1.170 32 A CA 2.369 54.462 52.037 0.093 0.000 0.636 32 A CB -0.554 18.477 19.000 0.052 0.000 0.810 32 A HN 2.774 nan 8.150 nan 0.000 0.448 33 G N -1.804 107.112 108.800 0.193 0.000 2.157 33 G HA2 -0.126 3.840 3.960 0.010 0.000 0.114 33 G HA3 -0.126 3.840 3.960 0.010 0.000 0.114 33 G C 0.605 175.715 174.900 0.351 0.000 1.041 33 G CA 0.460 45.750 45.100 0.316 0.000 0.714 33 G HN 0.431 nan 8.290 nan 0.000 0.492 34 K N 0.527 121.068 120.400 0.236 0.000 2.026 34 K HA -0.035 4.291 4.320 0.010 0.000 0.208 34 K C 2.586 179.326 176.600 0.234 0.000 1.048 34 K CA 1.712 58.141 56.287 0.236 0.000 0.929 34 K CB -0.203 32.426 32.500 0.214 0.000 0.713 34 K HN 0.285 nan 8.250 nan 0.000 0.439 35 S N 0.663 116.472 115.700 0.182 0.000 2.356 35 S HA -0.127 4.349 4.470 0.010 0.000 0.223 35 S C 2.074 176.754 174.600 0.133 0.000 1.032 35 S CA 1.776 60.054 58.200 0.130 0.000 1.005 35 S CB -0.440 62.814 63.200 0.091 0.000 0.867 35 S HN 0.350 nan 8.310 nan 0.000 0.449 36 T N 1.881 116.538 114.554 0.172 0.000 2.684 36 T HA -0.112 4.244 4.350 0.010 0.000 0.267 36 T C 1.455 176.337 174.700 0.303 0.000 1.036 36 T CA 1.392 63.596 62.100 0.172 0.000 1.148 36 T CB -0.481 68.432 68.868 0.074 0.000 0.863 36 T HN 0.367 nan 8.240 nan 0.000 0.436 37 F N 1.178 121.288 119.950 0.268 0.000 2.113 37 F HA -0.016 4.516 4.527 0.009 0.000 0.297 37 F C 2.385 178.155 175.800 -0.050 0.000 1.103 37 F CA 0.501 58.574 58.000 0.122 0.000 1.248 37 F CB -0.728 38.233 39.000 -0.066 0.000 0.999 37 F HN -0.086 nan 8.300 nan 0.000 0.475 38 V N 0.850 120.743 119.914 -0.035 0.000 2.453 38 V HA -0.259 3.867 4.120 0.010 0.000 0.247 38 V C 2.394 178.406 176.094 -0.136 0.000 1.048 38 V CA 2.080 64.272 62.300 -0.180 0.000 1.049 38 V CB -0.689 31.119 31.823 -0.024 0.000 0.672 38 V HN 0.512 nan 8.190 nan 0.000 0.457 39 N N 0.088 118.756 118.700 -0.054 0.000 2.205 39 N HA -0.171 4.575 4.740 0.010 0.000 0.186 39 N C 1.828 177.273 175.510 -0.108 0.000 1.015 39 N CA 1.775 54.795 53.050 -0.050 0.000 0.862 39 N CB -0.084 38.393 38.487 -0.016 0.000 0.986 39 N HN 0.520 nan 8.380 nan 0.000 0.429 40 I N 0.995 121.453 120.570 -0.186 0.000 2.163 40 I HA -0.265 3.911 4.170 0.010 0.000 0.240 40 I C 2.336 178.285 176.117 -0.280 0.000 1.081 40 I CA 0.769 61.881 61.300 -0.313 0.000 1.353 40 I CB -0.240 37.463 38.000 -0.496 0.000 1.054 40 I HN 0.129 nan 8.210 nan 0.000 0.407 41 L N 1.030 122.028 121.223 -0.374 0.000 2.012 41 L HA -0.249 4.097 4.340 0.010 0.000 0.210 41 L C 2.700 179.624 176.870 0.089 0.000 1.073 41 L CA 1.822 56.520 54.840 -0.237 0.000 0.748 41 L CB -0.787 40.849 42.059 -0.706 0.000 0.891 41 L HN 0.335 nan 8.230 nan 0.000 0.431 42 K N -0.036 120.379 120.400 0.025 0.000 2.103 42 K HA -0.267 4.059 4.320 0.010 0.000 0.207 42 K C 1.933 178.576 176.600 0.072 0.000 1.048 42 K CA 1.601 57.962 56.287 0.124 0.000 0.930 42 K CB -0.327 32.224 32.500 0.086 0.000 0.716 42 K HN 0.168 nan 8.250 nan 0.000 0.444 43 Q N 0.518 120.322 119.800 0.007 0.000 2.541 43 Q HA 0.113 4.459 4.340 0.010 0.000 0.215 43 Q C 1.561 177.544 176.000 -0.029 0.000 0.977 43 Q CA 0.709 56.504 55.803 -0.013 0.000 0.934 43 Q CB 0.103 28.822 28.738 -0.031 0.000 0.988 43 Q HN 0.420 nan 8.270 nan 0.000 0.521 44 L N -2.142 119.061 121.223 -0.034 0.000 2.286 44 L HA 0.199 4.545 4.340 0.010 0.000 0.203 44 L C 0.756 177.458 176.870 -0.279 0.000 1.068 44 L CA 0.076 54.846 54.840 -0.118 0.000 0.811 44 L CB 0.433 42.445 42.059 -0.078 0.000 0.989 44 L HN -0.092 nan 8.230 nan 0.000 0.467 45 S N -1.060 114.415 115.700 -0.375 0.000 2.547 45 S HA 0.445 4.921 4.470 0.010 0.000 0.281 45 S C 0.594 175.065 174.600 -0.216 0.000 1.118 45 S CA 0.177 58.093 58.200 -0.474 0.000 0.947 45 S CB 1.924 64.488 63.200 -1.060 0.000 1.053 45 S HN 0.189 nan 8.310 nan 0.000 0.482 46 E N 2.412 122.524 120.200 -0.148 0.000 2.267 46 E HA -0.144 4.212 4.350 0.010 0.000 0.197 46 E C 0.831 177.423 176.600 -0.014 0.000 0.998 46 E CA 1.855 58.222 56.400 -0.055 0.000 0.830 46 E CB -0.750 28.920 29.700 -0.050 0.000 0.751 46 E HN 0.801 nan 8.360 nan 0.000 0.491 47 D N -1.603 118.761 120.400 -0.059 0.000 2.349 47 D HA 0.038 4.684 4.640 0.010 0.000 0.224 47 D C -0.459 176.012 176.300 0.284 0.000 1.029 47 D CA 0.067 54.096 54.000 0.048 0.000 0.879 47 D CB 0.004 40.808 40.800 0.007 0.000 0.906 47 D HN 0.537 nan 8.370 nan 0.000 0.528 48 W N 2.013 123.337 121.300 0.041 0.000 2.417 48 W HA 0.417 5.083 4.660 0.010 0.000 0.315 48 W C 0.369 176.952 176.519 0.107 0.000 1.045 48 W CA -0.942 56.461 57.345 0.097 0.000 1.221 48 W CB 0.730 30.338 29.460 0.247 0.000 1.309 48 W HN -0.300 nan 8.180 nan 0.000 0.453 49 E N 1.928 122.301 120.200 0.288 0.000 2.299 49 E HA 0.583 4.939 4.350 0.010 0.000 0.265 49 E C -0.583 176.160 176.600 0.239 0.000 0.911 49 E CA -1.036 55.491 56.400 0.212 0.000 0.789 49 E CB 2.828 32.606 29.700 0.130 0.000 1.246 49 E HN 0.230 nan 8.360 nan 0.000 0.427 50 V N -1.796 118.243 119.914 0.210 0.000 2.815 50 V HA 0.678 4.804 4.120 0.010 0.000 0.314 50 V C -0.414 175.798 176.094 0.198 0.000 1.064 50 V CA -0.915 61.522 62.300 0.228 0.000 0.952 50 V CB 1.856 33.784 31.823 0.176 0.000 1.020 50 V HN 0.370 nan 8.190 nan 0.000 0.439 51 V N 4.134 124.203 119.914 0.258 0.000 2.349 51 V HA 0.666 4.792 4.120 0.010 0.000 0.284 51 V C -2.597 173.581 176.094 0.140 0.000 1.014 51 V CA -2.032 60.383 62.300 0.192 0.000 0.826 51 V CB 1.347 33.282 31.823 0.187 0.000 1.009 51 V HN 0.992 nan 8.190 nan 0.000 0.431 52 P HA 0.166 nan 4.420 nan 0.000 0.269 52 P C -0.410 176.872 177.300 -0.030 0.000 1.209 52 P CA 0.073 63.190 63.100 0.028 0.000 0.776 52 P CB 0.506 32.199 31.700 -0.011 0.000 0.876 53 E N 3.462 123.640 120.200 -0.036 0.000 2.384 53 E HA 0.025 4.381 4.350 0.010 0.000 0.266 53 E C -1.649 174.708 176.600 -0.405 0.000 1.012 53 E CA -1.617 54.705 56.400 -0.131 0.000 0.901 53 E CB 0.103 29.790 29.700 -0.021 0.000 0.967 53 E HN 0.286 nan 8.360 nan 0.000 0.435 54 P HA -0.058 nan 4.420 nan 0.000 0.277 54 P C 0.416 176.926 177.300 -1.317 0.000 1.617 54 P CA 0.120 62.727 63.100 -0.822 0.000 0.829 54 P CB -0.020 31.289 31.700 -0.652 0.000 1.774 55 V N 0.039 119.349 119.914 -1.007 0.000 2.332 55 V HA -0.323 3.803 4.120 0.010 0.000 0.248 55 V C 2.459 178.384 176.094 -0.282 0.000 1.055 55 V CA 2.319 64.229 62.300 -0.650 0.000 1.038 55 V CB -1.661 30.045 31.823 -0.194 0.000 0.651 55 V HN 0.276 nan 8.190 nan 0.000 0.450 56 A N 0.198 122.882 122.820 -0.227 0.000 1.908 56 A HA -0.261 4.065 4.320 0.010 0.000 0.218 56 A C 2.366 179.921 177.584 -0.049 0.000 1.181 56 A CA 2.184 54.166 52.037 -0.092 0.000 0.627 56 A CB -0.544 18.407 19.000 -0.082 0.000 0.818 56 A HN 0.460 nan 8.150 nan 0.000 0.445 57 R N -1.168 119.254 120.500 -0.130 0.000 2.105 57 R HA -0.156 4.190 4.340 0.010 0.000 0.239 57 R C 1.820 178.288 176.300 0.281 0.000 1.135 57 R CA 1.823 57.937 56.100 0.023 0.000 0.967 57 R CB -0.322 29.940 30.300 -0.063 0.000 0.861 57 R HN 0.796 nan 8.270 nan 0.000 0.442 58 W N -0.574 120.824 121.300 0.164 0.000 2.584 58 W HA 0.151 4.816 4.660 0.008 0.000 0.264 58 W C 1.787 178.399 176.519 0.155 0.000 1.264 58 W CA 0.255 57.733 57.345 0.222 0.000 1.306 58 W CB -0.831 28.770 29.460 0.235 0.000 1.110 58 W HN 0.027 nan 8.180 nan 0.000 0.606 59 S N -0.765 115.117 115.700 0.302 0.000 2.496 59 S HA -0.052 4.424 4.470 0.010 0.000 0.224 59 S C 0.647 175.312 174.600 0.109 0.000 0.996 59 S CA 0.262 58.573 58.200 0.186 0.000 0.927 59 S CB -0.194 63.087 63.200 0.134 0.000 0.774 59 S HN 0.348 nan 8.310 nan 0.000 0.524 60 N N 1.140 119.902 118.700 0.103 0.000 2.653 60 N HA 0.252 4.998 4.740 0.010 0.000 0.261 60 N C -0.709 174.836 175.510 0.058 0.000 1.216 60 N CA -0.176 52.906 53.050 0.053 0.000 0.784 60 N CB 0.866 39.374 38.487 0.035 0.000 1.327 60 N HN -0.142 nan 8.380 nan 0.000 0.539 79 G N 0.729 109.480 108.800 -0.082 0.000 2.324 79 G HA2 -0.275 3.691 3.960 0.010 0.000 0.292 79 G HA3 -0.275 3.691 3.960 0.010 0.000 0.292 79 G C -0.103 174.751 174.900 -0.077 0.000 1.079 79 G CA 0.436 45.469 45.100 -0.112 0.000 1.026 79 G HN 0.815 nan 8.290 nan 0.000 0.506 80 N N 0.191 118.849 118.700 -0.069 0.000 2.719 80 N HA 0.307 5.053 4.740 0.010 0.000 0.243 80 N C 1.359 176.840 175.510 -0.049 0.000 1.104 80 N CA 0.313 53.356 53.050 -0.013 0.000 0.981 80 N CB 1.150 39.644 38.487 0.012 0.000 1.290 80 N HN 0.217 nan 8.380 nan 0.000 0.513 81 V N 4.340 124.242 119.914 -0.021 0.000 2.667 81 V HA -0.119 4.007 4.120 0.010 0.000 0.252 81 V C 1.997 178.163 176.094 0.120 0.000 1.065 81 V CA 0.930 63.203 62.300 -0.045 0.000 1.083 81 V CB -0.344 31.440 31.823 -0.066 0.000 0.692 81 V HN 0.551 nan 8.190 nan 0.000 0.468 82 L N 0.507 121.872 121.223 0.237 0.000 1.989 82 L HA -0.241 4.105 4.340 0.010 0.000 0.211 82 L C 2.506 179.344 176.870 -0.053 0.000 1.071 82 L CA 2.836 57.716 54.840 0.066 0.000 0.749 82 L CB -0.994 41.244 42.059 0.298 0.000 0.890 82 L HN 0.525 nan 8.230 nan 0.000 0.431 83 Q N -1.270 118.566 119.800 0.060 0.000 2.124 83 Q HA -0.238 4.107 4.340 0.010 0.000 0.202 83 Q C 2.169 178.164 176.000 -0.007 0.000 0.977 83 Q CA 2.004 57.849 55.803 0.071 0.000 0.850 83 Q CB -0.126 28.641 28.738 0.047 0.000 0.901 83 Q HN 0.587 nan 8.270 nan 0.000 0.429 84 M N -0.220 119.309 119.600 -0.118 0.000 2.132 84 M HA -0.177 4.309 4.480 0.010 0.000 0.263 84 M C 2.395 178.678 176.300 -0.029 0.000 1.065 84 M CA 1.308 56.477 55.300 -0.219 0.000 1.122 84 M CB -0.280 31.910 32.600 -0.684 0.000 1.365 84 M HN 0.375 nan 8.290 nan 0.000 0.411 85 M N -0.316 119.232 119.600 -0.086 0.000 2.117 85 M HA -0.221 4.265 4.480 0.010 0.000 0.262 85 M C 1.894 178.101 176.300 -0.156 0.000 1.065 85 M CA 2.057 57.290 55.300 -0.113 0.000 1.114 85 M CB -0.549 31.787 32.600 -0.440 0.000 1.361 85 M HN 0.255 nan 8.290 nan 0.000 0.408 86 Y N 0.793 121.014 120.300 -0.132 0.000 2.224 86 Y HA -0.217 4.339 4.550 0.011 0.000 0.289 86 Y C 2.371 178.228 175.900 -0.071 0.000 1.146 86 Y CA 1.471 59.489 58.100 -0.136 0.000 1.182 86 Y CB -0.108 38.271 38.460 -0.134 0.000 0.983 86 Y HN 0.391 nan 8.280 nan 0.000 0.524 87 E N 0.091 120.371 120.200 0.134 0.000 2.072 87 E HA -0.138 4.218 4.350 0.010 0.000 0.190 87 E C 0.801 177.463 176.600 0.103 0.000 0.982 87 E CA 0.887 57.345 56.400 0.097 0.000 0.803 87 E CB 0.167 29.915 29.700 0.080 0.000 0.755 87 E HN 0.091 nan 8.360 nan 0.000 0.453 88 K N 0.302 120.791 120.400 0.149 0.000 2.992 88 K HA 0.130 4.456 4.320 0.010 0.000 0.178 88 K C -2.297 174.385 176.600 0.136 0.000 1.122 88 K CA -1.327 55.050 56.287 0.150 0.000 0.926 88 K CB 1.242 33.864 32.500 0.203 0.000 1.121 88 K HN -0.152 nan 8.250 nan 0.000 0.610 89 P HA -0.218 nan 4.420 nan 0.000 0.218 89 P C 0.848 178.163 177.300 0.024 0.000 1.149 89 P CA 1.180 64.299 63.100 0.031 0.000 0.817 89 P CB 0.319 32.017 31.700 -0.003 0.000 0.785 90 E N 0.688 120.888 120.200 -0.000 0.000 2.274 90 E HA -0.172 4.184 4.350 0.010 0.000 0.194 90 E C 2.022 178.566 176.600 -0.094 0.000 0.996 90 E CA 0.807 57.189 56.400 -0.030 0.000 0.840 90 E CB -0.469 29.213 29.700 -0.031 0.000 0.772 90 E HN 0.124 nan 8.360 nan 0.000 0.491 91 R N 0.021 120.428 120.500 -0.156 0.000 2.112 91 R HA 0.025 4.371 4.340 0.010 0.000 0.216 91 R C 1.102 177.044 176.300 -0.598 0.000 1.080 91 R CA 1.269 57.106 56.100 -0.438 0.000 0.996 91 R CB -0.473 29.480 30.300 -0.579 0.000 0.902 91 R HN 0.229 nan 8.270 nan 0.000 0.449 92 W N -0.579 120.735 121.300 0.024 0.000 2.998 92 W HA 0.385 5.051 4.660 0.009 0.000 0.336 92 W C 1.814 178.362 176.519 0.049 0.000 1.112 92 W CA -0.214 57.151 57.345 0.033 0.000 1.682 92 W CB 0.432 29.895 29.460 0.004 0.000 1.065 92 W HN -0.047 nan 8.180 nan 0.000 0.570 93 S N 1.039 116.851 115.700 0.187 0.000 2.359 93 S HA -0.259 4.217 4.470 0.010 0.000 0.224 93 S C 1.556 176.253 174.600 0.162 0.000 1.035 93 S CA 1.737 60.017 58.200 0.133 0.000 1.018 93 S CB -0.632 62.615 63.200 0.079 0.000 0.876 93 S HN 0.367 nan 8.310 nan 0.000 0.448 94 F N 2.462 122.436 119.950 0.040 0.000 2.102 94 F HA -0.160 4.372 4.527 0.008 0.000 0.298 94 F C 2.431 178.245 175.800 0.024 0.000 1.105 94 F CA 1.786 59.794 58.000 0.014 0.000 1.239 94 F CB -1.064 37.943 39.000 0.011 0.000 0.991 94 F HN 0.099 nan 8.300 nan 0.000 0.474 95 T N 0.928 115.589 114.554 0.177 0.000 2.665 95 T HA -0.280 4.076 4.350 0.010 0.000 0.268 95 T C 1.707 176.388 174.700 -0.030 0.000 1.035 95 T CA 1.926 64.089 62.100 0.105 0.000 1.151 95 T CB -0.942 68.184 68.868 0.430 0.000 0.862 95 T HN 0.401 nan 8.240 nan 0.000 0.438 96 F N 1.982 121.892 119.950 -0.067 0.000 2.102 96 F HA -0.165 4.369 4.527 0.012 0.000 0.298 96 F C 2.589 178.219 175.800 -0.285 0.000 1.105 96 F CA 1.273 59.163 58.000 -0.184 0.000 1.239 96 F CB -0.286 38.587 39.000 -0.212 0.000 0.991 96 F HN -0.019 nan 8.300 nan 0.000 0.474 97 Q N 0.001 119.706 119.800 -0.158 0.000 2.096 97 Q HA -0.172 4.174 4.340 0.010 0.000 0.204 97 Q C 2.284 178.116 176.000 -0.280 0.000 0.982 97 Q CA 2.297 57.945 55.803 -0.258 0.000 0.850 97 Q CB -1.335 27.139 28.738 -0.440 0.000 0.901 97 Q HN 0.397 nan 8.270 nan 0.000 0.422 98 T N 0.419 114.670 114.554 -0.505 0.000 2.708 98 T HA -0.167 4.189 4.350 0.010 0.000 0.266 98 T C 1.619 176.080 174.700 -0.399 0.000 1.037 98 T CA 1.408 63.063 62.100 -0.741 0.000 1.146 98 T CB -0.452 67.785 68.868 -1.051 0.000 0.865 98 T HN 0.297 nan 8.240 nan 0.000 0.435 99 Y N 1.934 121.952 120.300 -0.469 0.000 2.200 99 Y HA 0.098 4.654 4.550 0.009 0.000 0.290 99 Y C 2.493 178.175 175.900 -0.363 0.000 1.137 99 Y CA 0.588 58.477 58.100 -0.352 0.000 1.163 99 Y CB -0.822 37.424 38.460 -0.356 0.000 0.988 99 Y HN 0.174 nan 8.280 nan 0.000 0.518 100 A N -0.751 121.609 122.820 -0.767 0.000 1.865 100 A HA -0.283 4.043 4.320 0.010 0.000 0.217 100 A C 2.524 179.976 177.584 -0.221 0.000 1.191 100 A CA 1.855 53.352 52.037 -0.899 0.000 0.623 100 A CB -1.764 16.385 19.000 -1.418 0.000 0.826 100 A HN 0.662 nan 8.150 nan 0.000 0.444 101 C N -1.066 118.195 119.300 -0.065 0.000 2.432 101 C HA -0.066 4.400 4.460 0.010 0.000 0.277 101 C C 2.568 177.628 174.990 0.116 0.000 1.249 101 C CA 1.266 60.372 59.018 0.146 0.000 1.725 101 C CB -1.482 26.524 27.740 0.443 0.000 2.028 101 C HN 0.652 nan 8.230 nan 0.000 0.477 102 L N 2.082 123.426 121.223 0.202 0.000 2.012 102 L HA -0.112 4.234 4.340 0.010 0.000 0.210 102 L C 2.790 179.615 176.870 -0.076 0.000 1.073 102 L CA 3.150 58.057 54.840 0.112 0.000 0.748 102 L CB -1.000 41.165 42.059 0.176 0.000 0.891 102 L HN 0.553 nan 8.230 nan 0.000 0.431 103 S N -0.700 114.890 115.700 -0.183 0.000 2.382 103 S HA -0.278 4.198 4.470 0.010 0.000 0.228 103 S C 2.250 176.787 174.600 -0.105 0.000 1.027 103 S CA 1.246 59.329 58.200 -0.195 0.000 0.991 103 S CB -0.769 62.268 63.200 -0.272 0.000 0.823 103 S HN 0.600 nan 8.310 nan 0.000 0.469 104 R N 0.868 121.350 120.500 -0.029 0.000 2.073 104 R HA 0.049 4.395 4.340 0.010 0.000 0.234 104 R C 2.342 178.538 176.300 -0.173 0.000 1.134 104 R CA 1.639 57.703 56.100 -0.060 0.000 0.952 104 R CB -0.474 29.835 30.300 0.015 0.000 0.850 104 R HN 0.523 nan 8.270 nan 0.000 0.433 105 I N 0.450 120.908 120.570 -0.188 0.000 2.163 105 I HA -0.314 3.862 4.170 0.010 0.000 0.243 105 I C 2.687 178.630 176.117 -0.291 0.000 1.085 105 I CA 1.381 62.514 61.300 -0.278 0.000 1.347 105 I CB -0.304 37.513 38.000 -0.305 0.000 1.044 105 I HN 0.215 nan 8.210 nan 0.000 0.408 106 R N 0.574 120.934 120.500 -0.233 0.000 2.094 106 R HA -0.228 4.118 4.340 0.010 0.000 0.239 106 R C 2.418 178.613 176.300 -0.175 0.000 1.137 106 R CA 1.854 57.834 56.100 -0.200 0.000 0.943 106 R CB -0.608 29.605 30.300 -0.145 0.000 0.850 106 R HN 0.418 nan 8.270 nan 0.000 0.433 107 A N 0.900 123.621 122.820 -0.165 0.000 1.902 107 A HA -0.228 4.098 4.320 0.010 0.000 0.217 107 A C 2.077 179.566 177.584 -0.158 0.000 1.181 107 A CA 1.369 53.322 52.037 -0.140 0.000 0.623 107 A CB -0.423 18.498 19.000 -0.131 0.000 0.818 107 A HN 0.380 nan 8.150 nan 0.000 0.443 108 Q N -0.627 119.014 119.800 -0.266 0.000 2.079 108 Q HA -0.036 4.310 4.340 0.010 0.000 0.200 108 Q C 2.116 177.991 176.000 -0.208 0.000 0.974 108 Q CA 1.287 56.857 55.803 -0.389 0.000 0.840 108 Q CB -0.275 27.983 28.738 -0.800 0.000 0.898 108 Q HN 0.676 nan 8.270 nan 0.000 0.430 109 L N 0.129 121.225 121.223 -0.211 0.000 2.046 109 L HA -0.202 4.144 4.340 0.010 0.000 0.208 109 L C 2.511 179.333 176.870 -0.080 0.000 1.077 109 L CA 1.003 55.755 54.840 -0.146 0.000 0.747 109 L CB -0.598 41.320 42.059 -0.235 0.000 0.896 109 L HN 0.222 nan 8.230 nan 0.000 0.432 110 A N 0.160 122.928 122.820 -0.087 0.000 1.908 110 A HA -0.252 4.074 4.320 0.010 0.000 0.218 110 A C 2.531 180.109 177.584 -0.011 0.000 1.181 110 A CA 2.126 54.135 52.037 -0.047 0.000 0.627 110 A CB -0.827 18.142 19.000 -0.052 0.000 0.818 110 A HN 0.530 nan 8.150 nan 0.000 0.445 111 S N 0.044 115.747 115.700 0.007 0.000 2.419 111 S HA -0.091 4.385 4.470 0.010 0.000 0.233 111 S C 1.785 176.428 174.600 0.071 0.000 1.016 111 S CA 1.376 59.611 58.200 0.058 0.000 0.974 111 S CB -0.771 62.502 63.200 0.123 0.000 0.786 111 S HN 0.461 nan 8.310 nan 0.000 0.492 112 L N 0.980 122.242 121.223 0.065 0.000 2.265 112 L HA -0.025 4.321 4.340 0.010 0.000 0.215 112 L C 0.519 177.411 176.870 0.036 0.000 1.117 112 L CA 0.577 55.454 54.840 0.062 0.000 0.782 112 L CB -0.780 41.313 42.059 0.057 0.000 0.914 112 L HN 0.396 nan 8.230 nan 0.000 0.441 120 E N 0.582 120.784 120.200 0.002 0.000 2.007 120 E HA -0.042 4.314 4.350 0.010 0.000 0.194 120 E C 0.114 176.720 176.600 0.011 0.000 0.999 120 E CA 1.819 58.220 56.400 0.002 0.000 0.811 120 E CB 0.009 29.706 29.700 -0.006 0.000 0.762 120 E HN 0.449 nan 8.360 nan 0.000 0.450 121 K N 1.221 121.637 120.400 0.027 0.000 2.592 121 K HA 0.303 4.629 4.320 0.010 0.000 0.212 121 K C -2.569 174.078 176.600 0.079 0.000 1.013 121 K CA -1.765 54.549 56.287 0.045 0.000 1.034 121 K CB 1.845 34.384 32.500 0.065 0.000 1.292 121 K HN 0.134 nan 8.250 nan 0.000 0.521 122 P HA 0.172 nan 4.420 nan 0.000 0.280 122 P C -0.376 176.915 177.300 -0.014 0.000 1.244 122 P CA -0.401 62.728 63.100 0.049 0.000 0.784 122 P CB 1.239 32.947 31.700 0.015 0.000 0.913 123 V N 4.289 124.187 119.914 -0.027 0.000 2.588 123 V HA 0.301 4.427 4.120 0.010 0.000 0.304 123 V C -0.178 175.657 176.094 -0.430 0.000 1.042 123 V CA -0.759 61.321 62.300 -0.367 0.000 0.877 123 V CB 1.941 33.316 31.823 -0.747 0.000 0.996 123 V HN 0.372 nan 8.190 nan 0.000 0.425 124 L N 5.303 126.214 121.223 -0.521 0.000 2.298 124 L HA 0.633 4.979 4.340 0.010 0.000 0.284 124 L C -0.967 175.488 176.870 -0.691 0.000 1.013 124 L CA -0.111 54.469 54.840 -0.434 0.000 0.824 124 L CB 0.865 42.757 42.059 -0.279 0.000 1.221 124 L HN 0.480 nan 8.230 nan 0.000 0.418 125 F N 5.433 125.241 119.950 -0.237 0.000 2.385 125 F HA 0.422 4.956 4.527 0.011 0.000 0.360 125 F C -0.054 175.751 175.800 0.008 0.000 1.122 125 F CA -0.317 57.567 58.000 -0.193 0.000 1.090 125 F CB 0.584 39.513 39.000 -0.117 0.000 1.150 125 F HN 0.274 nan 8.300 nan 0.000 0.472 126 F N 1.864 121.940 119.950 0.210 0.000 2.404 126 F HA 0.245 4.778 4.527 0.010 0.000 0.345 126 F C 0.668 176.582 175.800 0.191 0.000 1.110 126 F CA -1.023 57.076 58.000 0.164 0.000 1.130 126 F CB 0.780 39.862 39.000 0.138 0.000 1.129 126 F HN 0.403 nan 8.300 nan 0.000 0.500 127 E N 5.081 125.495 120.200 0.357 0.000 2.029 127 E HA 0.176 4.532 4.350 0.010 0.000 0.276 127 E C -0.213 176.561 176.600 0.291 0.000 1.163 127 E CA -0.064 56.504 56.400 0.280 0.000 0.909 127 E CB 0.396 30.216 29.700 0.199 0.000 1.046 127 E HN 0.542 nan 8.360 nan 0.000 0.406 128 R N 0.391 121.095 120.500 0.340 0.000 3.777 128 R HA -0.184 4.162 4.340 0.010 0.000 0.525 128 R C -0.534 175.969 176.300 0.339 0.000 0.241 128 R CA 0.998 57.321 56.100 0.370 0.000 1.635 128 R CB -1.078 29.448 30.300 0.376 0.000 1.033 128 R HN 0.700 nan 8.270 nan 0.000 0.552 129 S N -1.661 114.234 115.700 0.325 0.000 2.651 129 S HA 0.484 4.960 4.470 0.010 0.000 0.279 129 S C 0.944 175.579 174.600 0.058 0.000 1.148 129 S CA -0.453 57.874 58.200 0.211 0.000 0.837 129 S CB 1.928 65.377 63.200 0.416 0.000 1.138 129 S HN 0.908 nan 8.310 nan 0.000 0.478 130 V N -0.872 118.912 119.914 -0.217 0.000 2.688 130 V HA -0.127 3.999 4.120 0.010 0.000 0.256 130 V C 1.762 177.819 176.094 -0.061 0.000 1.084 130 V CA 1.406 63.585 62.300 -0.202 0.000 1.103 130 V CB -1.917 29.629 31.823 -0.460 0.000 0.688 130 V HN 0.866 nan 8.190 nan 0.000 0.480 131 Y N 2.659 123.057 120.300 0.164 0.000 2.220 131 Y HA -0.095 4.460 4.550 0.009 0.000 0.291 131 Y C 3.050 178.941 175.900 -0.015 0.000 1.129 131 Y CA 1.394 59.546 58.100 0.086 0.000 1.161 131 Y CB -0.724 37.701 38.460 -0.059 0.000 0.997 131 Y HN 0.412 nan 8.280 nan 0.000 0.522 132 S N -0.402 115.418 115.700 0.200 0.000 2.402 132 S HA -0.177 4.299 4.470 0.010 0.000 0.229 132 S C 1.459 176.255 174.600 0.327 0.000 1.021 132 S CA 1.174 59.493 58.200 0.199 0.000 0.974 132 S CB -0.442 63.002 63.200 0.408 0.000 0.800 132 S HN 0.346 nan 8.310 nan 0.000 0.484 133 D N 1.911 122.503 120.400 0.320 0.000 2.133 133 D HA -0.162 4.484 4.640 0.010 0.000 0.192 133 D C 2.099 178.551 176.300 0.253 0.000 1.001 133 D CA 1.558 55.744 54.000 0.311 0.000 0.844 133 D CB -0.266 40.697 40.800 0.273 0.000 0.944 133 D HN 0.539 nan 8.370 nan 0.000 0.447 134 R N -0.994 119.570 120.500 0.107 0.000 2.066 134 R HA -0.050 4.296 4.340 0.010 0.000 0.224 134 R C 1.922 178.108 176.300 -0.191 0.000 1.122 134 R CA 0.790 56.834 56.100 -0.094 0.000 0.974 134 R CB -0.127 29.720 30.300 -0.755 0.000 0.871 134 R HN 0.210 nan 8.270 nan 0.000 0.435 135 Y N -0.508 119.800 120.300 0.013 0.000 2.478 135 Y HA 0.143 4.698 4.550 0.009 0.000 0.261 135 Y C 1.518 177.322 175.900 -0.160 0.000 1.127 135 Y CA -0.328 57.719 58.100 -0.087 0.000 1.288 135 Y CB 0.643 38.913 38.460 -0.317 0.000 1.084 135 Y HN 0.073 nan 8.280 nan 0.000 0.530 136 I N -2.124 118.411 120.570 -0.058 0.000 3.341 136 I HA -0.028 4.148 4.170 0.010 0.000 0.243 136 I C 1.592 177.571 176.117 -0.230 0.000 1.094 136 I CA 0.727 61.892 61.300 -0.224 0.000 1.507 136 I CB -1.342 36.399 38.000 -0.431 0.000 1.441 136 I HN 0.032 nan 8.210 nan 0.000 0.465 137 F N 1.853 121.804 119.950 0.002 0.000 2.098 137 F HA 0.006 4.538 4.527 0.009 0.000 0.294 137 F C 2.721 178.502 175.800 -0.032 0.000 1.107 137 F CA 1.621 59.629 58.000 0.014 0.000 1.234 137 F CB -0.810 38.233 39.000 0.071 0.000 1.002 137 F HN 0.014 nan 8.300 nan 0.000 0.472 138 A N -0.977 121.925 122.820 0.136 0.000 1.898 138 A HA -0.192 4.134 4.320 0.010 0.000 0.216 138 A C 2.315 179.808 177.584 -0.152 0.000 1.181 138 A CA 1.937 53.960 52.037 -0.024 0.000 0.620 138 A CB -1.252 17.656 19.000 -0.154 0.000 0.819 138 A HN 0.328 nan 8.150 nan 0.000 0.442 139 S N 0.087 115.701 115.700 -0.144 0.000 2.359 139 S HA -0.235 4.241 4.470 0.010 0.000 0.224 139 S C 2.119 176.571 174.600 -0.246 0.000 1.035 139 S CA 1.675 59.675 58.200 -0.333 0.000 1.018 139 S CB -0.649 62.528 63.200 -0.038 0.000 0.876 139 S HN 0.749 nan 8.310 nan 0.000 0.448 140 N N 0.438 119.056 118.700 -0.137 0.000 2.149 140 N HA -0.103 4.643 4.740 0.010 0.000 0.188 140 N C 1.922 177.380 175.510 -0.086 0.000 1.019 140 N CA 1.390 54.372 53.050 -0.113 0.000 0.857 140 N CB -0.237 38.166 38.487 -0.139 0.000 0.997 140 N HN 0.441 nan 8.380 nan 0.000 0.426 141 L N -0.124 121.068 121.223 -0.052 0.000 2.027 141 L HA -0.171 4.175 4.340 0.010 0.000 0.206 141 L C 2.528 179.350 176.870 -0.079 0.000 1.074 141 L CA 1.116 55.951 54.840 -0.009 0.000 0.745 141 L CB -0.775 41.307 42.059 0.037 0.000 0.898 141 L HN 0.226 nan 8.230 nan 0.000 0.433 142 Y N 1.352 121.441 120.300 -0.352 0.000 2.128 142 Y HA -0.310 4.247 4.550 0.012 0.000 0.284 142 Y C 2.403 178.105 175.900 -0.330 0.000 1.154 142 Y CA 1.863 59.683 58.100 -0.467 0.000 1.149 142 Y CB -0.360 37.407 38.460 -1.156 0.000 0.976 142 Y HN 0.195 nan 8.280 nan 0.000 0.505 143 E N -0.582 119.310 120.200 -0.513 0.000 2.160 143 E HA -0.167 4.189 4.350 0.010 0.000 0.195 143 E C 1.930 178.345 176.600 -0.308 0.000 0.991 143 E CA 1.462 57.587 56.400 -0.459 0.000 0.810 143 E CB -0.185 29.366 29.700 -0.248 0.000 0.742 143 E HN 0.370 nan 8.360 nan 0.000 0.466 144 S N -0.025 115.556 115.700 -0.198 0.000 2.593 144 S HA 0.014 4.490 4.470 0.010 0.000 0.217 144 S C -0.052 174.485 174.600 -0.105 0.000 0.966 144 S CA 0.075 58.211 58.200 -0.107 0.000 0.914 144 S CB 0.080 63.270 63.200 -0.016 0.000 0.776 144 S HN 0.262 nan 8.310 nan 0.000 0.523 145 E N -0.105 119.996 120.200 -0.164 0.000 3.070 145 E HA -0.166 4.190 4.350 0.010 0.000 0.285 145 E C 0.447 177.018 176.600 -0.047 0.000 0.972 145 E CA 0.651 56.981 56.400 -0.116 0.000 0.915 145 E CB -2.038 27.602 29.700 -0.100 0.000 1.466 145 E HN 0.396 nan 8.360 nan 0.000 0.432 146 S N -0.657 115.027 115.700 -0.027 0.000 2.501 146 S HA 0.132 4.608 4.470 0.010 0.000 0.220 146 S C 0.712 175.333 174.600 0.035 0.000 0.997 146 S CA 0.483 58.687 58.200 0.006 0.000 0.919 146 S CB 0.245 63.458 63.200 0.022 0.000 0.778 146 S HN 0.211 nan 8.310 nan 0.000 0.523 147 M N 2.820 122.459 119.600 0.064 0.000 2.321 147 M HA 0.335 4.821 4.480 0.010 0.000 0.315 147 M C -0.589 175.818 176.300 0.178 0.000 1.052 147 M CA -0.811 54.572 55.300 0.139 0.000 0.936 147 M CB 1.817 34.552 32.600 0.226 0.000 1.639 147 M HN 0.107 nan 8.290 nan 0.000 0.433 148 N N 1.061 119.841 118.700 0.134 0.000 2.322 148 N HA 0.041 4.787 4.740 0.010 0.000 0.270 148 N C 0.472 176.142 175.510 0.267 0.000 1.286 148 N CA -0.169 52.974 53.050 0.154 0.000 0.948 148 N CB 0.451 38.974 38.487 0.059 0.000 1.164 148 N HN 0.549 nan 8.380 nan 0.000 0.551 149 E N -0.940 119.409 120.200 0.250 0.000 2.077 149 E HA -0.115 4.241 4.350 0.010 0.000 0.193 149 E C 1.338 178.031 176.600 0.155 0.000 0.989 149 E CA 1.754 58.314 56.400 0.266 0.000 0.800 149 E CB -0.668 29.150 29.700 0.197 0.000 0.746 149 E HN 0.722 nan 8.360 nan 0.000 0.452 150 T N 0.369 114.969 114.554 0.075 0.000 2.701 150 T HA -0.122 4.234 4.350 0.010 0.000 0.263 150 T C 1.590 176.273 174.700 -0.029 0.000 1.040 150 T CA 1.471 63.571 62.100 -0.001 0.000 1.147 150 T CB -0.283 68.555 68.868 -0.050 0.000 0.865 150 T HN 0.268 nan 8.240 nan 0.000 0.426 151 E N 0.111 120.285 120.200 -0.044 0.000 2.058 151 E HA -0.156 4.200 4.350 0.010 0.000 0.194 151 E C 1.962 178.720 176.600 0.262 0.000 0.997 151 E CA 1.073 57.403 56.400 -0.117 0.000 0.801 151 E CB -0.186 29.481 29.700 -0.054 0.000 0.746 151 E HN 0.622 nan 8.360 nan 0.000 0.450 152 W N 1.420 122.750 121.300 0.050 0.000 2.358 152 W HA -0.196 4.472 4.660 0.014 0.000 0.303 152 W C 1.834 178.375 176.519 0.038 0.000 1.208 152 W CA 1.542 58.891 57.345 0.006 0.000 1.274 152 W CB -0.072 29.158 29.460 -0.384 0.000 1.138 152 W HN 0.055 nan 8.180 nan 0.000 0.515 153 T N 1.909 116.427 114.554 -0.060 0.000 2.684 153 T HA -0.248 4.108 4.350 0.010 0.000 0.267 153 T C 1.746 176.410 174.700 -0.059 0.000 1.036 153 T CA 2.196 64.206 62.100 -0.149 0.000 1.148 153 T CB -0.545 68.285 68.868 -0.064 0.000 0.863 153 T HN 0.150 nan 8.240 nan 0.000 0.436 154 I N -0.200 120.399 120.570 0.049 0.000 2.179 154 I HA -0.189 3.987 4.170 0.010 0.000 0.242 154 I C 2.270 178.569 176.117 0.304 0.000 1.088 154 I CA 1.502 62.887 61.300 0.142 0.000 1.357 154 I CB -0.410 37.633 38.000 0.072 0.000 1.051 154 I HN 0.216 nan 8.210 nan 0.000 0.409 155 Y N 1.804 122.303 120.300 0.331 0.000 2.097 155 Y HA -0.335 4.223 4.550 0.014 0.000 0.282 155 Y C 2.661 178.653 175.900 0.153 0.000 1.152 155 Y CA 1.863 60.143 58.100 0.299 0.000 1.136 155 Y CB -0.426 38.217 38.460 0.305 0.000 0.975 155 Y HN 0.171 nan 8.280 nan 0.000 0.498 156 Q N -0.525 119.130 119.800 -0.241 0.000 2.124 156 Q HA -0.215 4.131 4.340 0.010 0.000 0.202 156 Q C 1.856 177.757 176.000 -0.165 0.000 0.977 156 Q CA 1.712 57.273 55.803 -0.403 0.000 0.850 156 Q CB -0.244 28.120 28.738 -0.623 0.000 0.901 156 Q HN 0.495 nan 8.270 nan 0.000 0.429 157 D N -0.369 119.988 120.400 -0.071 0.000 2.097 157 D HA -0.174 4.472 4.640 0.010 0.000 0.195 157 D C 1.314 177.683 176.300 0.115 0.000 0.989 157 D CA 0.927 54.940 54.000 0.022 0.000 0.827 157 D CB -0.132 40.685 40.800 0.030 0.000 0.966 157 D HN 0.306 nan 8.370 nan 0.000 0.456 158 W N 0.856 122.124 121.300 -0.053 0.000 2.333 158 W HA -0.219 4.448 4.660 0.012 0.000 0.316 158 W C 2.465 178.990 176.519 0.010 0.000 1.215 158 W CA 2.056 59.390 57.345 -0.018 0.000 1.278 158 W CB -0.769 28.656 29.460 -0.058 0.000 1.154 158 W HN 0.129 nan 8.180 nan 0.000 0.486 159 H N 0.199 119.114 119.070 -0.258 0.000 2.321 159 H HA -0.161 4.402 4.556 0.012 0.000 0.300 159 H C 1.696 176.918 175.328 -0.178 0.000 1.087 159 H CA 2.330 58.123 56.048 -0.426 0.000 1.319 159 H CB -0.543 28.930 29.762 -0.482 0.000 1.379 159 H HN 0.059 nan 8.280 nan 0.000 0.501 160 D N -0.006 120.458 120.400 0.106 0.000 2.126 160 D HA -0.200 4.446 4.640 0.010 0.000 0.190 160 D C 2.056 178.381 176.300 0.042 0.000 1.001 160 D CA 1.249 55.319 54.000 0.117 0.000 0.841 160 D CB -0.881 39.955 40.800 0.060 0.000 0.949 160 D HN 0.463 nan 8.370 nan 0.000 0.446 161 W N 0.967 122.174 121.300 -0.155 0.000 2.332 161 W HA -0.194 4.455 4.660 -0.018 0.000 0.321 161 W C 2.347 178.724 176.519 -0.237 0.000 1.219 161 W CA 1.512 58.753 57.345 -0.174 0.000 1.277 161 W CB -0.272 29.094 29.460 -0.156 0.000 1.161 161 W HN -0.140 nan 8.180 nan 0.000 0.476 162 M N 0.369 119.848 119.600 -0.202 0.000 2.143 162 M HA -0.267 4.219 4.480 0.010 0.000 0.258 162 M C 1.496 177.618 176.300 -0.297 0.000 1.071 162 M CA 1.951 57.040 55.300 -0.352 0.000 1.088 162 M CB -1.811 30.379 32.600 -0.683 0.000 1.360 162 M HN 0.144 nan 8.290 nan 0.000 0.404 163 N N 0.402 118.926 118.700 -0.294 0.000 2.300 163 N HA -0.059 4.687 4.740 0.010 0.000 0.179 163 N C 1.352 176.791 175.510 -0.117 0.000 1.016 163 N CA 0.612 53.571 53.050 -0.152 0.000 0.876 163 N CB -0.170 38.307 38.487 -0.016 0.000 0.979 163 N HN 0.265 nan 8.380 nan 0.000 0.432 164 N N 0.536 119.116 118.700 -0.201 0.000 2.223 164 N HA -0.112 4.634 4.740 0.010 0.000 0.185 164 N C 1.183 176.427 175.510 -0.444 0.000 1.016 164 N CA 0.863 53.754 53.050 -0.266 0.000 0.863 164 N CB -0.030 38.279 38.487 -0.298 0.000 0.983 164 N HN 0.373 nan 8.380 nan 0.000 0.429 165 Q N -1.078 118.310 119.800 -0.688 0.000 2.269 165 Q HA 0.088 4.434 4.340 0.010 0.000 0.201 165 Q C 0.623 175.873 176.000 -1.249 0.000 0.946 165 Q CA 0.794 55.963 55.803 -1.057 0.000 0.877 165 Q CB 0.078 27.972 28.738 -1.407 0.000 0.963 165 Q HN 0.469 nan 8.270 nan 0.000 0.472 166 F N -1.710 118.086 119.950 -0.257 0.000 2.960 166 F HA 0.332 4.872 4.527 0.021 0.000 0.345 166 F C 1.740 177.455 175.800 -0.142 0.000 1.147 166 F CA -0.187 57.699 58.000 -0.190 0.000 1.099 166 F CB 0.126 39.001 39.000 -0.207 0.000 1.219 166 F HN 0.009 nan 8.300 nan 0.000 0.525 167 G N 0.680 109.478 108.800 -0.003 0.000 2.529 167 G HA2 -0.353 3.613 3.960 0.010 0.000 0.219 167 G HA3 -0.353 3.613 3.960 0.010 0.000 0.219 167 G C 1.675 176.594 174.900 0.032 0.000 1.177 167 G CA 1.970 47.096 45.100 0.043 0.000 0.773 167 G HN 0.395 nan 8.290 nan 0.000 0.573 168 Q N 0.292 120.083 119.800 -0.016 0.000 2.096 168 Q HA -0.190 4.156 4.340 0.010 0.000 0.208 168 Q C 2.788 178.786 176.000 -0.003 0.000 0.993 168 Q CA 2.611 58.392 55.803 -0.036 0.000 0.862 168 Q CB -1.124 27.578 28.738 -0.061 0.000 0.915 168 Q HN 0.579 nan 8.270 nan 0.000 0.416 169 S N 0.313 116.035 115.700 0.036 0.000 2.406 169 S HA 0.085 4.561 4.470 0.010 0.000 0.228 169 S C 1.680 176.334 174.600 0.090 0.000 1.020 169 S CA 1.239 59.476 58.200 0.062 0.000 0.965 169 S CB 0.054 63.312 63.200 0.097 0.000 0.798 169 S HN 0.583 nan 8.310 nan 0.000 0.488 170 L N 1.177 122.460 121.223 0.100 0.000 2.818 170 L HA 0.298 4.644 4.340 0.010 0.000 0.243 170 L C 0.652 177.670 176.870 0.247 0.000 1.185 170 L CA -0.142 54.800 54.840 0.169 0.000 0.988 170 L CB -0.108 41.974 42.059 0.037 0.000 1.292 170 L HN 0.253 nan 8.230 nan 0.000 0.519 171 E N 2.205 122.495 120.200 0.149 0.000 2.480 171 E HA 0.079 4.435 4.350 0.010 0.000 0.258 171 E C -0.558 176.162 176.600 0.201 0.000 0.984 171 E CA -0.143 56.322 56.400 0.109 0.000 0.930 171 E CB 0.637 30.229 29.700 -0.180 0.000 0.936 171 E HN 0.288 nan 8.360 nan 0.000 0.466 172 L N 4.745 126.212 121.223 0.405 0.000 2.350 172 L HA 0.135 4.481 4.340 0.010 0.000 0.275 172 L C 0.948 177.950 176.870 0.221 0.000 1.099 172 L CA -0.554 54.475 54.840 0.315 0.000 0.808 172 L CB 0.903 43.191 42.059 0.382 0.000 1.149 172 L HN 0.616 nan 8.230 nan 0.000 0.442 173 D N 1.707 122.149 120.400 0.071 0.000 2.333 173 D HA 0.162 4.808 4.640 0.010 0.000 0.208 173 D C 0.695 177.001 176.300 0.010 0.000 0.984 173 D CA 0.495 54.502 54.000 0.011 0.000 0.873 173 D CB 1.080 41.830 40.800 -0.082 0.000 0.935 173 D HN 0.730 nan 8.370 nan 0.000 0.521 174 G N 0.079 108.917 108.800 0.063 0.000 2.489 174 G HA2 0.507 4.473 3.960 0.010 0.000 0.291 174 G HA3 0.507 4.473 3.960 0.010 0.000 0.291 174 G C -1.766 173.255 174.900 0.202 0.000 1.487 174 G CA -0.732 44.462 45.100 0.156 0.000 0.795 174 G HN -0.004 nan 8.290 nan 0.000 0.513 175 I N 0.642 121.352 120.570 0.233 0.000 2.499 175 I HA 0.417 4.593 4.170 0.010 0.000 0.288 175 I C -0.579 175.559 176.117 0.035 0.000 1.048 175 I CA -0.760 60.597 61.300 0.096 0.000 1.062 175 I CB 2.275 40.218 38.000 -0.095 0.000 1.238 175 I HN 0.252 nan 8.210 nan 0.000 0.426 176 I N 6.207 126.816 120.570 0.064 0.000 2.312 176 I HA 0.181 4.357 4.170 0.010 0.000 0.290 176 I C -0.943 175.182 176.117 0.014 0.000 1.008 176 I CA -0.699 60.576 61.300 -0.043 0.000 1.226 176 I CB 0.884 38.904 38.000 0.033 0.000 1.371 176 I HN 0.436 nan 8.210 nan 0.000 0.468 177 Y N 8.010 128.176 120.300 -0.223 0.000 2.454 177 Y HA 0.429 4.986 4.550 0.011 0.000 0.345 177 Y C -0.625 175.131 175.900 -0.239 0.000 0.970 177 Y CA -1.432 56.552 58.100 -0.194 0.000 1.204 177 Y CB 0.637 38.963 38.460 -0.222 0.000 1.122 177 Y HN 0.372 nan 8.280 nan 0.000 0.514 178 L N 7.138 128.268 121.223 -0.155 0.000 2.312 178 L HA 0.304 4.650 4.340 0.010 0.000 0.287 178 L C 0.185 176.752 176.870 -0.504 0.000 1.091 178 L CA -0.119 54.484 54.840 -0.395 0.000 0.846 178 L CB 0.529 42.401 42.059 -0.311 0.000 1.219 178 L HN 0.544 nan 8.230 nan 0.000 0.439 179 Q N 3.161 122.507 119.800 -0.756 0.000 2.296 179 Q HA 0.665 5.011 4.340 0.010 0.000 0.257 179 Q C -0.961 174.863 176.000 -0.292 0.000 0.942 179 Q CA -0.401 54.963 55.803 -0.733 0.000 0.939 179 Q CB 1.667 29.855 28.738 -0.916 0.000 1.198 179 Q HN 0.755 nan 8.270 nan 0.000 0.429 180 A N 2.585 125.334 122.820 -0.119 0.000 2.539 180 A HA 0.591 4.917 4.320 0.010 0.000 0.296 180 A C -0.388 177.180 177.584 -0.027 0.000 1.073 180 A CA -0.615 51.392 52.037 -0.050 0.000 0.700 180 A CB 1.422 20.411 19.000 -0.019 0.000 1.296 180 A HN 0.796 nan 8.150 nan 0.000 0.405 181 T N -0.314 114.193 114.554 -0.079 0.000 2.856 181 T HA 0.371 4.727 4.350 0.010 0.000 0.306 181 T C -1.799 172.781 174.700 -0.200 0.000 1.062 181 T CA -0.768 61.211 62.100 -0.201 0.000 1.083 181 T CB 0.448 69.235 68.868 -0.136 0.000 0.984 181 T HN 0.253 nan 8.240 nan 0.000 0.542 182 P HA -0.120 nan 4.420 nan 0.000 0.216 182 P C 1.618 178.867 177.300 -0.085 0.000 1.150 182 P CA 1.046 64.055 63.100 -0.152 0.000 0.843 182 P CB 0.090 31.703 31.700 -0.145 0.000 0.787 183 E N -1.141 119.011 120.200 -0.079 0.000 2.072 183 E HA -0.098 4.258 4.350 0.010 0.000 0.191 183 E C 1.983 178.575 176.600 -0.013 0.000 0.985 183 E CA 1.320 57.696 56.400 -0.040 0.000 0.801 183 E CB -1.099 28.582 29.700 -0.031 0.000 0.750 183 E HN 0.257 nan 8.360 nan 0.000 0.452 184 T N 1.089 115.636 114.554 -0.011 0.000 2.684 184 T HA -0.173 4.183 4.350 0.010 0.000 0.267 184 T C 2.154 176.886 174.700 0.054 0.000 1.036 184 T CA 1.389 63.515 62.100 0.043 0.000 1.148 184 T CB -0.397 68.486 68.868 0.025 0.000 0.863 184 T HN 0.248 nan 8.240 nan 0.000 0.436 185 C N 0.751 120.051 119.300 0.000 0.000 2.440 185 C HA 0.075 4.541 4.460 0.010 0.000 0.278 185 C C 2.610 177.548 174.990 -0.087 0.000 1.295 185 C CA 0.054 59.065 59.018 -0.013 0.000 1.738 185 C CB -1.313 26.432 27.740 0.008 0.000 1.987 185 C HN 0.464 nan 8.230 nan 0.000 0.492 186 L N 0.740 121.884 121.223 -0.131 0.000 2.046 186 L HA -0.163 4.183 4.340 0.010 0.000 0.208 186 L C 2.755 179.316 176.870 -0.515 0.000 1.077 186 L CA 2.130 56.765 54.840 -0.341 0.000 0.747 186 L CB -1.088 40.797 42.059 -0.290 0.000 0.896 186 L HN 0.535 nan 8.230 nan 0.000 0.432 187 H N -0.245 118.661 119.070 -0.272 0.000 2.389 187 H HA -0.119 4.443 4.556 0.010 0.000 0.299 187 H C 2.155 177.451 175.328 -0.053 0.000 1.081 187 H CA 1.585 57.562 56.048 -0.117 0.000 1.345 187 H CB 0.147 29.904 29.762 -0.008 0.000 1.393 187 H HN 0.346 nan 8.280 nan 0.000 0.520 188 R N 0.069 120.365 120.500 -0.339 0.000 2.115 188 R HA -0.050 4.296 4.340 0.010 0.000 0.230 188 R C 2.702 178.888 176.300 -0.191 0.000 1.111 188 R CA 1.193 57.106 56.100 -0.312 0.000 0.976 188 R CB -0.057 30.180 30.300 -0.106 0.000 0.870 188 R HN 0.351 nan 8.270 nan 0.000 0.445 189 I N -0.054 120.412 120.570 -0.174 0.000 2.163 189 I HA -0.329 3.847 4.170 0.010 0.000 0.243 189 I C 1.855 177.967 176.117 -0.009 0.000 1.085 189 I CA 1.383 62.617 61.300 -0.110 0.000 1.347 189 I CB -0.308 37.593 38.000 -0.164 0.000 1.044 189 I HN 0.111 nan 8.210 nan 0.000 0.408 190 Y N 0.165 120.410 120.300 -0.090 0.000 2.181 190 Y HA -0.219 4.337 4.550 0.010 0.000 0.288 190 Y C 2.410 178.250 175.900 -0.100 0.000 1.146 190 Y CA 0.770 58.824 58.100 -0.076 0.000 1.164 190 Y CB -0.935 37.503 38.460 -0.038 0.000 0.982 190 Y HN 0.135 nan 8.280 nan 0.000 0.515 191 L N -0.167 121.035 121.223 -0.035 0.000 1.994 191 L HA -0.274 4.072 4.340 0.010 0.000 0.208 191 L C 2.714 179.560 176.870 -0.041 0.000 1.071 191 L CA 1.853 56.636 54.840 -0.095 0.000 0.745 191 L CB -0.349 41.552 42.059 -0.263 0.000 0.892 191 L HN 0.166 nan 8.230 nan 0.000 0.431 192 R N -0.055 120.420 120.500 -0.041 0.000 2.096 192 R HA -0.126 4.220 4.340 0.010 0.000 0.235 192 R C 1.259 177.566 176.300 0.011 0.000 1.127 192 R CA 1.178 57.272 56.100 -0.011 0.000 0.968 192 R CB -0.314 29.985 30.300 -0.002 0.000 0.861 192 R HN 0.559 nan 8.270 nan 0.000 0.440 193 G N 1.229 110.044 108.800 0.026 0.000 2.198 193 G HA2 -0.335 3.631 3.960 0.010 0.000 0.260 193 G HA3 -0.335 3.631 3.960 0.010 0.000 0.260 193 G C -0.502 174.414 174.900 0.027 0.000 1.025 193 G CA 0.413 45.532 45.100 0.032 0.000 0.769 193 G HN 0.383 nan 8.290 nan 0.000 0.507 194 R N -0.379 120.139 120.500 0.031 0.000 2.480 194 R HA 0.054 4.400 4.340 0.010 0.000 0.303 194 R C 1.502 177.813 176.300 0.019 0.000 0.985 194 R CA 0.433 56.554 56.100 0.035 0.000 1.051 194 R CB 0.168 30.500 30.300 0.055 0.000 0.935 194 R HN 0.409 nan 8.270 nan 0.000 0.410 195 N N 2.862 121.575 118.700 0.021 0.000 2.104 195 N HA -0.202 4.544 4.740 0.010 0.000 0.190 195 N C 0.674 176.181 175.510 -0.004 0.000 1.024 195 N CA 1.709 54.764 53.050 0.009 0.000 0.853 195 N CB 0.257 38.752 38.487 0.014 0.000 1.008 195 N HN 0.524 nan 8.380 nan 0.000 0.424 196 E N 0.075 120.286 120.200 0.019 0.000 2.265 196 E HA -0.132 4.224 4.350 0.010 0.000 0.196 196 E C 1.116 177.607 176.600 -0.182 0.000 0.996 196 E CA 1.008 57.423 56.400 0.025 0.000 0.832 196 E CB -0.053 29.752 29.700 0.176 0.000 0.756 196 E HN 0.572 nan 8.360 nan 0.000 0.491 197 E N -0.021 120.056 120.200 -0.205 0.000 2.474 197 E HA 0.018 4.374 4.350 0.010 0.000 0.195 197 E C 1.229 177.693 176.600 -0.228 0.000 1.039 197 E CA -0.078 56.087 56.400 -0.392 0.000 0.881 197 E CB 0.323 29.907 29.700 -0.194 0.000 0.970 197 E HN 0.124 nan 8.360 nan 0.000 0.486 198 Q N -0.365 119.371 119.800 -0.107 0.000 2.378 198 Q HA -0.001 4.345 4.340 0.010 0.000 0.205 198 Q C 1.951 177.953 176.000 0.003 0.000 0.954 198 Q CA 0.795 56.603 55.803 0.009 0.000 0.901 198 Q CB -0.071 28.673 28.738 0.011 0.000 0.981 198 Q HN 0.317 nan 8.270 nan 0.000 0.483 199 G N 0.147 108.897 108.800 -0.084 0.000 2.744 199 G HA2 0.034 4.000 3.960 0.010 0.000 0.211 199 G HA3 0.034 4.000 3.960 0.010 0.000 0.211 199 G C 0.653 175.501 174.900 -0.086 0.000 1.143 199 G CA -0.307 44.751 45.100 -0.070 0.000 0.788 199 G HN 0.224 nan 8.290 nan 0.000 0.534 200 I N 2.962 123.447 120.570 -0.141 0.000 2.587 200 I HA 0.122 4.298 4.170 0.010 0.000 0.284 200 I C -1.649 174.469 176.117 0.001 0.000 1.134 200 I CA -1.467 59.753 61.300 -0.133 0.000 1.410 200 I CB 1.025 38.931 38.000 -0.158 0.000 1.392 200 I HN 0.024 nan 8.210 nan 0.000 0.545 201 P HA 0.078 nan 4.420 nan 0.000 0.282 201 P C 0.537 177.903 177.300 0.110 0.000 1.249 201 P CA -0.609 62.538 63.100 0.079 0.000 0.806 201 P CB 1.501 33.246 31.700 0.075 0.000 0.984 202 L N 2.536 123.804 121.223 0.075 0.000 2.089 202 L HA -0.246 4.100 4.340 0.010 0.000 0.213 202 L C 1.976 178.893 176.870 0.079 0.000 1.079 202 L CA 2.133 57.007 54.840 0.057 0.000 0.758 202 L CB -1.080 41.000 42.059 0.034 0.000 0.891 202 L HN 0.345 nan 8.230 nan 0.000 0.433 203 E N -1.876 118.378 120.200 0.089 0.000 2.153 203 E HA -0.265 4.091 4.350 0.010 0.000 0.194 203 E C 1.931 178.605 176.600 0.123 0.000 0.988 203 E CA 1.516 57.968 56.400 0.085 0.000 0.811 203 E CB -0.456 29.287 29.700 0.071 0.000 0.746 203 E HN 0.657 nan 8.360 nan 0.000 0.466 204 Y N 0.789 121.112 120.300 0.038 0.000 2.145 204 Y HA -0.158 4.398 4.550 0.010 0.000 0.286 204 Y C 1.705 177.648 175.900 0.073 0.000 1.145 204 Y CA 1.421 59.556 58.100 0.058 0.000 1.148 204 Y CB -0.108 38.398 38.460 0.078 0.000 0.981 204 Y HN -0.021 nan 8.280 nan 0.000 0.507 205 L N -0.251 121.041 121.223 0.115 0.000 2.093 205 L HA -0.194 4.152 4.340 0.010 0.000 0.208 205 L C 2.355 179.248 176.870 0.038 0.000 1.085 205 L CA 1.586 56.452 54.840 0.043 0.000 0.755 205 L CB -0.579 41.522 42.059 0.070 0.000 0.904 205 L HN 0.246 nan 8.230 nan 0.000 0.435 206 E N 0.398 120.627 120.200 0.048 0.000 2.038 206 E HA -0.253 4.103 4.350 0.010 0.000 0.195 206 E C 2.213 178.887 176.600 0.124 0.000 1.000 206 E CA 1.369 57.822 56.400 0.090 0.000 0.803 206 E CB -0.006 29.727 29.700 0.055 0.000 0.750 206 E HN 0.399 nan 8.360 nan 0.000 0.448 207 K N 0.450 120.865 120.400 0.025 0.000 2.044 207 K HA -0.168 4.158 4.320 0.010 0.000 0.210 207 K C 2.245 178.843 176.600 -0.004 0.000 1.049 207 K CA 1.173 57.457 56.287 -0.005 0.000 0.927 207 K CB -0.207 32.244 32.500 -0.081 0.000 0.713 207 K HN 0.137 nan 8.250 nan 0.000 0.443 208 L N -0.385 120.765 121.223 -0.121 0.000 2.056 208 L HA -0.182 4.164 4.340 0.010 0.000 0.207 208 L C 2.585 179.566 176.870 0.185 0.000 1.078 208 L CA 1.294 56.068 54.840 -0.110 0.000 0.749 208 L CB -0.617 41.287 42.059 -0.259 0.000 0.901 208 L HN 0.280 nan 8.230 nan 0.000 0.433 209 H N -0.581 118.559 119.070 0.118 0.000 2.352 209 H HA -0.289 4.273 4.556 0.010 0.000 0.299 209 H C 2.187 177.640 175.328 0.209 0.000 1.097 209 H CA 2.107 58.259 56.048 0.174 0.000 1.311 209 H CB -0.230 29.598 29.762 0.109 0.000 1.377 209 H HN 0.314 nan 8.280 nan 0.000 0.504 210 Y N 1.447 121.809 120.300 0.103 0.000 2.181 210 Y HA -0.167 4.388 4.550 0.010 0.000 0.288 210 Y C 2.171 178.082 175.900 0.018 0.000 1.146 210 Y CA 1.816 59.948 58.100 0.053 0.000 1.164 210 Y CB -0.086 38.418 38.460 0.073 0.000 0.982 210 Y HN 0.133 nan 8.280 nan 0.000 0.515 211 K N -0.943 119.482 120.400 0.042 0.000 2.032 211 K HA -0.231 4.095 4.320 0.010 0.000 0.209 211 K C 1.809 178.333 176.600 -0.126 0.000 1.048 211 K CA 2.015 58.256 56.287 -0.077 0.000 0.927 211 K CB -0.507 31.940 32.500 -0.088 0.000 0.712 211 K HN 0.475 nan 8.250 nan 0.000 0.441 212 H N 0.772 119.763 119.070 -0.131 0.000 2.352 212 H HA -0.076 4.486 4.556 0.010 0.000 0.299 212 H C 2.161 177.249 175.328 -0.399 0.000 1.097 212 H CA 1.394 57.298 56.048 -0.240 0.000 1.311 212 H CB 0.125 29.737 29.762 -0.250 0.000 1.377 212 H HN 0.176 nan 8.280 nan 0.000 0.504 213 E N -0.133 119.917 120.200 -0.250 0.000 2.047 213 E HA -0.143 4.213 4.350 0.010 0.000 0.191 213 E C 2.466 178.883 176.600 -0.304 0.000 0.987 213 E CA 1.051 57.258 56.400 -0.321 0.000 0.799 213 E CB -0.394 29.118 29.700 -0.314 0.000 0.752 213 E HN 0.314 nan 8.360 nan 0.000 0.449 214 S N 0.011 115.539 115.700 -0.287 0.000 2.382 214 S HA -0.149 4.327 4.470 0.010 0.000 0.228 214 S C 1.655 176.238 174.600 -0.029 0.000 1.027 214 S CA 1.156 59.253 58.200 -0.171 0.000 0.991 214 S CB -0.219 62.763 63.200 -0.362 0.000 0.823 214 S HN 0.418 nan 8.310 nan 0.000 0.469 215 W N 1.508 122.650 121.300 -0.263 0.000 2.407 215 W HA 0.218 4.884 4.660 0.010 0.000 0.305 215 W C 1.626 177.996 176.519 -0.248 0.000 1.196 215 W CA 1.027 58.228 57.345 -0.239 0.000 1.311 215 W CB -0.567 28.742 29.460 -0.252 0.000 1.135 215 W HN 0.306 nan 8.180 nan 0.000 0.514 216 L N -0.349 120.600 121.223 -0.456 0.000 2.515 216 L HA 0.079 4.425 4.340 0.010 0.000 0.223 216 L C 1.917 178.557 176.870 -0.383 0.000 1.079 216 L CA 0.081 54.518 54.840 -0.672 0.000 0.857 216 L CB -0.318 41.138 42.059 -1.006 0.000 1.050 216 L HN 0.031 nan 8.230 nan 0.000 0.476 217 L N -1.446 119.581 121.223 -0.327 0.000 2.453 217 L HA 0.128 4.474 4.340 0.010 0.000 0.190 217 L C 2.528 179.237 176.870 -0.268 0.000 1.093 217 L CA 1.156 55.822 54.840 -0.291 0.000 0.834 217 L CB -0.372 41.469 42.059 -0.364 0.000 1.090 217 L HN 0.076 nan 8.230 nan 0.000 0.489 218 H N 1.219 120.238 119.070 -0.085 0.000 2.462 218 H HA 0.154 4.716 4.556 0.010 0.000 0.292 218 H C 0.312 175.604 175.328 -0.061 0.000 1.049 218 H CA 0.790 56.798 56.048 -0.066 0.000 1.334 218 H CB -0.108 29.609 29.762 -0.075 0.000 1.404 218 H HN 0.290 nan 8.280 nan 0.000 0.544 219 R N 0.200 120.705 120.500 0.008 0.000 3.525 219 R HA -0.152 4.194 4.340 0.010 0.000 0.276 219 R C 0.639 176.960 176.300 0.035 0.000 1.116 219 R CA 0.879 56.977 56.100 -0.003 0.000 0.745 219 R CB -2.718 27.558 30.300 -0.040 0.000 1.185 219 R HN 0.515 nan 8.270 nan 0.000 0.454 220 T N -2.884 111.702 114.554 0.053 0.000 3.037 220 T HA 0.131 4.487 4.350 0.010 0.000 0.252 220 T C 1.005 175.725 174.700 0.034 0.000 1.073 220 T CA -0.410 61.714 62.100 0.039 0.000 1.091 220 T CB 0.428 69.317 68.868 0.035 0.000 0.935 220 T HN 0.229 nan 8.240 nan 0.000 0.488 221 L N 3.159 124.407 121.223 0.042 0.000 2.477 221 L HA 0.429 4.774 4.340 0.010 0.000 0.272 221 L C 0.224 177.075 176.870 -0.031 0.000 1.157 221 L CA 0.319 55.169 54.840 0.017 0.000 0.889 221 L CB -0.408 41.662 42.059 0.019 0.000 1.158 221 L HN 0.335 nan 8.230 nan 0.000 0.473 222 K N 3.612 123.986 120.400 -0.042 0.000 2.276 222 K HA 0.515 4.841 4.320 0.010 0.000 0.285 222 K C 0.217 176.686 176.600 -0.219 0.000 1.062 222 K CA -0.169 56.067 56.287 -0.085 0.000 0.918 222 K CB 0.491 32.977 32.500 -0.023 0.000 1.055 222 K HN 0.819 nan 8.250 nan 0.000 0.477 223 T N -2.372 111.954 114.554 -0.380 0.000 2.922 223 T HA 0.308 4.664 4.350 0.010 0.000 0.281 223 T C 0.601 175.143 174.700 -0.263 0.000 1.005 223 T CA -0.637 61.051 62.100 -0.687 0.000 0.982 223 T CB 1.258 69.527 68.868 -0.998 0.000 1.158 223 T HN 0.470 nan 8.240 nan 0.000 0.566 224 N N -0.730 117.858 118.700 -0.187 0.000 2.336 224 N HA 0.141 4.887 4.740 0.010 0.000 0.189 224 N C -0.984 174.158 175.510 -0.614 0.000 1.113 224 N CA 0.088 52.915 53.050 -0.372 0.000 0.858 224 N CB 0.023 38.222 38.487 -0.480 0.000 0.970 224 N HN 0.504 nan 8.380 nan 0.000 0.471 225 F N 0.340 120.271 119.950 -0.032 0.000 2.451 225 F HA 0.301 4.832 4.527 0.007 0.000 0.367 225 F C 0.820 176.572 175.800 -0.081 0.000 1.100 225 F CA -1.001 57.006 58.000 0.011 0.000 1.171 225 F CB 1.150 40.173 39.000 0.039 0.000 1.405 225 F HN -0.242 nan 8.300 nan 0.000 0.482 226 D N 0.784 121.245 120.400 0.102 0.000 2.221 226 D HA -0.253 4.393 4.640 0.010 0.000 0.204 226 D C 2.108 178.444 176.300 0.060 0.000 0.982 226 D CA 1.627 55.656 54.000 0.049 0.000 0.857 226 D CB -0.211 40.619 40.800 0.049 0.000 0.934 226 D HN 0.692 nan 8.370 nan 0.000 0.475 227 Y N 0.093 120.419 120.300 0.042 0.000 2.352 227 Y HA -0.009 4.547 4.550 0.010 0.000 0.292 227 Y C 1.952 177.859 175.900 0.012 0.000 1.136 227 Y CA 0.607 58.724 58.100 0.027 0.000 1.227 227 Y CB -0.752 37.731 38.460 0.039 0.000 0.991 227 Y HN -0.092 nan 8.280 nan 0.000 0.545 228 L N 0.851 121.666 121.223 -0.679 0.000 2.265 228 L HA -0.238 4.108 4.340 0.010 0.000 0.215 228 L C 3.068 179.823 176.870 -0.192 0.000 1.117 228 L CA 1.491 55.997 54.840 -0.556 0.000 0.782 228 L CB -1.144 40.621 42.059 -0.491 0.000 0.914 228 L HN 0.565 nan 8.230 nan 0.000 0.441 229 Q N 0.381 120.117 119.800 -0.106 0.000 2.170 229 Q HA -0.195 4.151 4.340 0.010 0.000 0.203 229 Q C 2.018 177.994 176.000 -0.040 0.000 0.976 229 Q CA 1.913 57.688 55.803 -0.047 0.000 0.858 229 Q CB -0.934 27.792 28.738 -0.021 0.000 0.907 229 Q HN 0.710 nan 8.270 nan 0.000 0.433 230 E N -0.837 119.351 120.200 -0.021 0.000 2.526 230 E HA 0.474 4.830 4.350 0.010 0.000 0.208 230 E C 0.749 177.360 176.600 0.018 0.000 0.997 230 E CA 0.420 56.825 56.400 0.007 0.000 0.961 230 E CB 0.063 29.785 29.700 0.036 0.000 1.030 230 E HN 0.631 nan 8.360 nan 0.000 0.483 231 V N 2.474 122.385 119.914 -0.005 0.000 2.585 231 V HA 0.282 4.408 4.120 0.010 0.000 0.296 231 V C -2.482 173.628 176.094 0.027 0.000 1.035 231 V CA -1.828 60.490 62.300 0.030 0.000 1.084 231 V CB 1.535 33.360 31.823 0.003 0.000 0.953 231 V HN 0.206 nan 8.190 nan 0.000 0.483 232 P HA 0.306 nan 4.420 nan 0.000 0.268 232 P C -0.796 176.653 177.300 0.249 0.000 1.204 232 P CA 0.309 63.512 63.100 0.170 0.000 0.768 232 P CB 0.331 32.145 31.700 0.191 0.000 0.842 233 I N 2.976 123.618 120.570 0.121 0.000 2.466 233 I HA 0.300 4.476 4.170 0.010 0.000 0.289 233 I C -0.476 175.446 176.117 -0.325 0.000 1.026 233 I CA -1.085 60.161 61.300 -0.089 0.000 1.078 233 I CB 1.896 39.792 38.000 -0.174 0.000 1.249 233 I HN 0.142 nan 8.210 nan 0.000 0.429 234 L N 6.274 127.043 121.223 -0.758 0.000 2.272 234 L HA 0.523 4.869 4.340 0.010 0.000 0.289 234 L C -0.324 176.299 176.870 -0.412 0.000 1.032 234 L CA 0.456 54.813 54.840 -0.806 0.000 0.810 234 L CB 1.453 42.683 42.059 -1.381 0.000 1.205 234 L HN 0.510 nan 8.230 nan 0.000 0.422 235 T N 6.722 121.103 114.554 -0.290 0.000 2.771 235 T HA 0.590 4.946 4.350 0.010 0.000 0.281 235 T C -0.386 174.129 174.700 -0.307 0.000 0.982 235 T CA -0.240 61.709 62.100 -0.251 0.000 0.978 235 T CB 0.621 69.390 68.868 -0.166 0.000 0.930 235 T HN 0.437 nan 8.240 nan 0.000 0.447 236 L N 2.967 123.955 121.223 -0.393 0.000 2.333 236 L HA 0.447 4.793 4.340 0.010 0.000 0.280 236 L C 0.005 176.633 176.870 -0.403 0.000 1.004 236 L CA -1.099 53.507 54.840 -0.389 0.000 0.820 236 L CB 1.642 43.407 42.059 -0.489 0.000 1.247 236 L HN 0.507 nan 8.230 nan 0.000 0.416 237 D N 2.884 123.109 120.400 -0.291 0.000 2.338 237 D HA 0.159 4.805 4.640 0.010 0.000 0.255 237 D C 0.372 176.550 176.300 -0.204 0.000 1.237 237 D CA -0.061 53.800 54.000 -0.232 0.000 0.883 237 D CB 1.673 42.383 40.800 -0.149 0.000 1.087 237 D HN 0.329 nan 8.370 nan 0.000 0.485 238 V N 1.778 121.579 119.914 -0.187 0.000 3.006 238 V HA 0.265 4.391 4.120 0.010 0.000 0.357 238 V C 1.203 177.338 176.094 0.069 0.000 1.377 238 V CA -0.587 61.672 62.300 -0.069 0.000 1.198 238 V CB -0.031 31.695 31.823 -0.161 0.000 1.216 238 V HN 0.355 nan 8.190 nan 0.000 0.520 239 N N 1.648 120.354 118.700 0.010 0.000 2.244 239 N HA -0.052 4.694 4.740 0.010 0.000 0.183 239 N C 0.662 176.206 175.510 0.057 0.000 1.016 239 N CA 0.919 53.985 53.050 0.026 0.000 0.866 239 N CB 0.273 38.755 38.487 -0.009 0.000 0.980 239 N HN 0.707 nan 8.380 nan 0.000 0.430 240 E N 1.437 121.679 120.200 0.071 0.000 2.331 240 E HA 0.014 4.370 4.350 0.010 0.000 0.272 240 E C -0.418 176.273 176.600 0.152 0.000 1.036 240 E CA -0.443 56.008 56.400 0.084 0.000 0.864 240 E CB 0.954 30.695 29.700 0.069 0.000 1.035 240 E HN 0.076 nan 8.360 nan 0.000 0.408 241 D N 2.743 123.194 120.400 0.086 0.000 2.472 241 D HA -0.089 4.557 4.640 0.010 0.000 0.248 241 D C 0.058 176.414 176.300 0.093 0.000 1.174 241 D CA 0.329 54.341 54.000 0.020 0.000 0.883 241 D CB 0.346 41.139 40.800 -0.011 0.000 1.149 241 D HN 0.414 nan 8.370 nan 0.000 0.488 242 F N 2.302 122.307 119.950 0.091 0.000 2.682 242 F HA 0.341 4.874 4.527 0.010 0.000 0.308 242 F C 1.777 177.720 175.800 0.238 0.000 1.093 242 F CA -0.713 57.376 58.000 0.147 0.000 1.244 242 F CB -0.038 39.051 39.000 0.149 0.000 1.052 242 F HN 0.128 nan 8.300 nan 0.000 0.573 243 K N 0.983 121.307 120.400 -0.127 0.000 2.127 243 K HA -0.178 4.148 4.320 0.010 0.000 0.208 243 K C 0.295 177.075 176.600 0.299 0.000 1.047 243 K CA 1.980 58.279 56.287 0.021 0.000 0.927 243 K CB -0.270 32.179 32.500 -0.085 0.000 0.716 243 K HN 0.419 nan 8.250 nan 0.000 0.450 244 D N -0.568 119.963 120.400 0.218 0.000 2.513 244 D HA 0.046 4.692 4.640 0.010 0.000 0.222 244 D C -0.152 176.150 176.300 0.004 0.000 1.210 244 D CA 0.130 54.214 54.000 0.141 0.000 0.825 244 D CB 0.732 41.571 40.800 0.065 0.000 1.037 244 D HN 0.018 nan 8.370 nan 0.000 0.506 245 K N 1.153 121.613 120.400 0.100 0.000 3.098 245 K HA 0.086 4.412 4.320 0.010 0.000 0.170 245 K C -0.461 176.239 176.600 0.167 0.000 1.106 245 K CA -0.368 55.942 56.287 0.039 0.000 0.864 245 K CB 0.102 32.646 32.500 0.073 0.000 1.047 245 K HN -0.042 nan 8.250 nan 0.000 0.609 246 Y N -1.879 118.521 120.300 0.167 0.000 2.527 246 Y HA 0.393 4.949 4.550 0.010 0.000 0.247 246 Y C 1.466 177.446 175.900 0.132 0.000 1.138 246 Y CA 0.221 58.439 58.100 0.196 0.000 1.228 246 Y CB -0.175 38.451 38.460 0.277 0.000 1.252 246 Y HN 0.184 nan 8.280 nan 0.000 0.531 247 E N 1.333 121.507 120.200 -0.044 0.000 2.077 247 E HA -0.206 4.150 4.350 0.010 0.000 0.193 247 E C 2.230 178.882 176.600 0.088 0.000 0.989 247 E CA 1.733 58.144 56.400 0.017 0.000 0.800 247 E CB -1.013 28.645 29.700 -0.070 0.000 0.746 247 E HN 0.485 nan 8.360 nan 0.000 0.452 248 S N -0.294 115.445 115.700 0.066 0.000 2.348 248 S HA -0.091 4.385 4.470 0.010 0.000 0.221 248 S C 2.207 176.858 174.600 0.085 0.000 1.033 248 S CA 1.347 59.584 58.200 0.061 0.000 1.010 248 S CB -0.420 62.799 63.200 0.033 0.000 0.891 248 S HN 0.524 nan 8.310 nan 0.000 0.442 249 L N 0.996 122.285 121.223 0.110 0.000 2.042 249 L HA -0.088 4.258 4.340 0.010 0.000 0.210 249 L C 2.508 179.510 176.870 0.220 0.000 1.076 249 L CA 1.150 56.062 54.840 0.119 0.000 0.749 249 L CB -0.767 41.358 42.059 0.109 0.000 0.893 249 L HN 0.228 nan 8.230 nan 0.000 0.432 250 V N 0.131 120.204 119.914 0.265 0.000 2.427 250 V HA -0.255 3.871 4.120 0.010 0.000 0.248 250 V C 3.077 179.299 176.094 0.214 0.000 1.051 250 V CA 2.120 64.567 62.300 0.246 0.000 1.048 250 V CB -0.970 31.016 31.823 0.273 0.000 0.666 250 V HN 0.614 nan 8.190 nan 0.000 0.456 251 E N 0.534 120.834 120.200 0.167 0.000 2.085 251 E HA -0.336 4.020 4.350 0.010 0.000 0.194 251 E C 2.106 178.788 176.600 0.136 0.000 0.994 251 E CA 1.961 58.442 56.400 0.135 0.000 0.801 251 E CB -0.591 29.165 29.700 0.094 0.000 0.743 251 E HN 0.721 nan 8.360 nan 0.000 0.453 252 K N -0.218 120.251 120.400 0.116 0.000 2.057 252 K HA -0.045 4.281 4.320 0.010 0.000 0.207 252 K C 2.368 179.060 176.600 0.153 0.000 1.049 252 K CA 1.269 57.613 56.287 0.096 0.000 0.931 252 K CB -0.265 32.250 32.500 0.025 0.000 0.714 252 K HN 0.272 nan 8.250 nan 0.000 0.440 253 V N 1.937 121.962 119.914 0.185 0.000 2.295 253 V HA -0.276 3.850 4.120 0.010 0.000 0.246 253 V C 2.077 178.337 176.094 0.278 0.000 1.049 253 V CA 1.754 64.199 62.300 0.243 0.000 1.024 253 V CB -0.395 31.538 31.823 0.182 0.000 0.648 253 V HN 0.299 nan 8.190 nan 0.000 0.447 254 K N -0.106 120.460 120.400 0.278 0.000 2.032 254 K HA -0.257 4.069 4.320 0.010 0.000 0.209 254 K C 2.251 178.977 176.600 0.211 0.000 1.048 254 K CA 1.929 58.393 56.287 0.296 0.000 0.927 254 K CB -0.245 32.425 32.500 0.282 0.000 0.712 254 K HN 0.605 nan 8.250 nan 0.000 0.441 255 E N 0.662 120.974 120.200 0.186 0.000 2.058 255 E HA -0.242 4.113 4.350 0.010 0.000 0.194 255 E C 1.908 178.615 176.600 0.178 0.000 0.997 255 E CA 1.272 57.763 56.400 0.152 0.000 0.801 255 E CB -0.208 29.570 29.700 0.131 0.000 0.746 255 E HN 0.321 nan 8.360 nan 0.000 0.450 256 F N 1.206 121.185 119.950 0.048 0.000 2.095 256 F HA -0.218 4.314 4.527 0.010 0.000 0.298 256 F C 2.020 177.835 175.800 0.025 0.000 1.104 256 F CA 1.473 59.491 58.000 0.030 0.000 1.232 256 F CB -0.075 38.940 39.000 0.026 0.000 0.987 256 F HN 0.020 nan 8.300 nan 0.000 0.475 257 L N 0.225 121.415 121.223 -0.056 0.000 2.079 257 L HA -0.237 4.109 4.340 0.010 0.000 0.210 257 L C 2.657 179.449 176.870 -0.130 0.000 1.081 257 L CA 1.515 56.243 54.840 -0.186 0.000 0.752 257 L CB -1.042 41.001 42.059 -0.026 0.000 0.896 257 L HN 0.343 nan 8.230 nan 0.000 0.433 258 S N -1.464 114.222 115.700 -0.024 0.000 2.555 258 S HA -0.110 4.366 4.470 0.010 0.000 0.230 258 S C 1.774 176.348 174.600 -0.042 0.000 0.978 258 S CA 1.002 59.196 58.200 -0.010 0.000 0.934 258 S CB -0.628 62.595 63.200 0.038 0.000 0.766 258 S HN 0.583 nan 8.310 nan 0.000 0.533 259 T N -0.646 113.855 114.554 -0.088 0.000 3.081 259 T HA 0.395 4.751 4.350 0.010 0.000 0.250 259 T C 0.675 175.296 174.700 -0.132 0.000 1.100 259 T CA -0.400 61.650 62.100 -0.084 0.000 1.038 259 T CB -0.381 68.456 68.868 -0.053 0.000 0.962 259 T HN 0.331 nan 8.240 nan 0.000 0.516 260 L N 0.000 121.103 121.223 -0.199 0.000 2.949 260 L HA 0.000 4.346 4.340 0.010 0.000 0.249 260 L CA 0.000 54.720 54.840 -0.200 0.000 0.813 260 L CB 0.000 41.882 42.059 -0.295 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502