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 2r6t_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIYTKNGDKG QTRIIGXQIL YKNDPRVAAY GEVDELNSWV GYTKSLINSH DATA SEQUENCE TQVLSNELEE IQQLLFDCGH DLATPADDER HSFKFKQEQP TVWLEEKIDN DATA SEQUENCE YTQVVPAXXK FILPGGTQLA SALHVARTIT KRAERQIVQL MREEQINQDV DATA SEQUENCE LIFINRLSDY FFAAARYANY LEQQPDMLYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.451 176.600 -0.248 0.000 0.988 2 K CA 0.000 56.083 56.287 -0.340 0.000 0.838 2 K CB 0.000 32.027 32.500 -0.788 0.000 1.064 3 I N 1.389 121.914 120.570 -0.075 0.000 2.756 3 I HA -0.075 3.975 4.170 -0.200 0.000 0.262 3 I C 0.831 176.998 176.117 0.083 0.000 1.225 3 I CA 0.941 62.264 61.300 0.038 0.000 1.472 3 I CB -1.274 36.791 38.000 0.107 0.000 1.094 3 I HN 0.536 nan 8.210 nan 0.000 0.454 4 Y N 0.346 120.656 120.300 0.016 0.000 2.454 4 Y HA 0.501 4.931 4.550 -0.200 0.000 0.345 4 Y C 1.423 177.330 175.900 0.012 0.000 0.970 4 Y CA -0.471 57.638 58.100 0.014 0.000 1.204 4 Y CB 0.208 38.676 38.460 0.014 0.000 1.122 4 Y HN 0.149 nan 8.280 nan 0.000 0.514 5 T N -0.758 113.820 114.554 0.039 0.000 3.054 5 T HA 0.045 4.275 4.350 -0.200 0.000 0.259 5 T C 0.949 175.675 174.700 0.043 0.000 1.092 5 T CA 0.646 62.742 62.100 -0.006 0.000 1.121 5 T CB -0.316 68.550 68.868 -0.003 0.000 0.912 5 T HN 0.849 nan 8.240 nan 0.000 0.489 6 K N -0.144 120.315 120.400 0.098 0.000 3.547 6 K HA -0.194 4.006 4.320 -0.200 0.000 0.309 6 K C 0.583 177.212 176.600 0.048 0.000 1.324 6 K CA 0.950 57.290 56.287 0.088 0.000 0.988 6 K CB -1.917 30.641 32.500 0.096 0.000 1.261 6 K HN 0.345 nan 8.250 nan 0.000 0.444 7 N N 0.434 119.153 118.700 0.032 0.000 2.588 7 N HA -0.086 4.534 4.740 -0.200 0.000 0.190 7 N C 1.559 177.075 175.510 0.011 0.000 1.094 7 N CA 1.584 54.642 53.050 0.014 0.000 0.921 7 N CB -0.116 38.373 38.487 0.003 0.000 0.959 7 N HN 0.563 nan 8.380 nan 0.000 0.448 8 G N -0.654 108.160 108.800 0.024 0.000 3.159 8 G HA2 -0.023 3.817 3.960 -0.200 0.000 0.232 8 G HA3 -0.023 3.817 3.960 -0.200 0.000 0.232 8 G C 0.783 175.701 174.900 0.030 0.000 1.116 8 G CA -0.202 44.911 45.100 0.022 0.000 0.767 8 G HN 0.068 nan 8.290 nan 0.000 0.547 9 D N 0.603 121.023 120.400 0.034 0.000 2.309 9 D HA -0.016 4.504 4.640 -0.200 0.000 0.212 9 D C 2.022 178.344 176.300 0.037 0.000 0.968 9 D CA 0.590 54.611 54.000 0.036 0.000 0.882 9 D CB 0.218 41.040 40.800 0.036 0.000 0.918 9 D HN 0.173 nan 8.370 nan 0.000 0.503 10 K N -0.908 119.514 120.400 0.037 0.000 2.410 10 K HA 0.348 4.548 4.320 -0.200 0.000 0.200 10 K C 1.221 177.871 176.600 0.083 0.000 1.023 10 K CA 0.428 56.746 56.287 0.051 0.000 1.149 10 K CB 0.404 32.929 32.500 0.041 0.000 0.859 10 K HN 0.350 nan 8.250 nan 0.000 0.514 11 G N 0.773 109.617 108.800 0.073 0.000 2.141 11 G HA2 -0.248 3.591 3.960 -0.200 0.000 0.242 11 G HA3 -0.248 3.591 3.960 -0.200 0.000 0.242 11 G C -0.115 174.848 174.900 0.104 0.000 0.982 11 G CA 0.126 45.294 45.100 0.112 0.000 0.662 11 G HN 0.483 nan 8.290 nan 0.000 0.527 12 Q N -0.631 119.169 119.800 -0.000 0.000 2.351 12 Q HA 0.776 4.996 4.340 -0.200 0.000 0.273 12 Q C -0.549 175.414 176.000 -0.063 0.000 1.077 12 Q CA -0.342 55.395 55.803 -0.110 0.000 0.843 12 Q CB 2.451 31.043 28.738 -0.243 0.000 1.367 12 Q HN 0.186 nan 8.270 nan 0.000 0.449 13 T N -0.387 114.121 114.554 -0.076 0.000 2.840 13 T HA 0.341 4.571 4.350 -0.200 0.000 0.317 13 T C -1.359 173.309 174.700 -0.055 0.000 1.401 13 T CA -0.499 61.575 62.100 -0.044 0.000 1.028 13 T CB 1.474 70.332 68.868 -0.017 0.000 1.317 13 T HN 0.316 nan 8.240 nan 0.000 0.495 14 R N 1.590 122.064 120.500 -0.043 0.000 2.459 14 R HA 0.759 4.979 4.340 -0.200 0.000 0.281 14 R C 0.489 176.758 176.300 -0.051 0.000 1.050 14 R CA -0.405 55.667 56.100 -0.047 0.000 1.055 14 R CB 0.127 30.403 30.300 -0.039 0.000 1.045 14 R HN 0.646 nan 8.270 nan 0.000 0.495 15 I N -1.079 119.453 120.570 -0.063 0.000 3.775 15 I HA 0.600 4.650 4.170 -0.200 0.000 0.272 15 I C 0.258 176.302 176.117 -0.122 0.000 1.292 15 I CA -1.182 60.069 61.300 -0.082 0.000 1.050 15 I CB 0.715 38.672 38.000 -0.072 0.000 1.422 15 I HN 0.337 nan 8.210 nan 0.000 0.561 16 I N 2.357 122.818 120.570 -0.180 0.000 2.662 16 I HA 0.362 4.412 4.170 -0.200 0.000 0.285 16 I C 0.802 176.754 176.117 -0.275 0.000 1.161 16 I CA 1.013 62.130 61.300 -0.306 0.000 1.415 16 I CB -1.263 36.488 38.000 -0.416 0.000 1.385 16 I HN 0.986 nan 8.210 nan 0.000 0.552 20 I N 4.450 124.983 120.570 -0.061 0.000 2.312 20 I HA 0.442 4.491 4.170 -0.200 0.000 0.291 20 I C 0.251 176.295 176.117 -0.123 0.000 1.031 20 I CA -0.173 61.071 61.300 -0.094 0.000 1.293 20 I CB 0.238 38.170 38.000 -0.114 0.000 1.403 20 I HN 0.516 nan 8.210 nan 0.000 0.484 21 L N 4.437 125.590 121.223 -0.116 0.000 2.313 21 L HA 0.600 4.820 4.340 -0.200 0.000 0.268 21 L C -0.500 176.272 176.870 -0.163 0.000 1.010 21 L CA -1.073 53.704 54.840 -0.105 0.000 0.814 21 L CB 1.312 43.358 42.059 -0.021 0.000 1.304 21 L HN 0.440 nan 8.230 nan 0.000 0.441 22 Y N 0.682 120.981 120.300 -0.002 0.000 2.397 22 Y HA 0.004 4.433 4.550 -0.202 0.000 0.335 22 Y C 1.329 177.228 175.900 -0.002 0.000 1.213 22 Y CA 0.119 58.219 58.100 -0.001 0.000 1.391 22 Y CB 0.561 39.021 38.460 -0.000 0.000 1.293 22 Y HN 0.440 nan 8.280 nan 0.000 0.557 23 K N 1.169 121.680 120.400 0.185 0.000 2.283 23 K HA -0.143 4.057 4.320 -0.200 0.000 0.202 23 K C 1.184 177.833 176.600 0.082 0.000 1.048 23 K CA 1.168 57.514 56.287 0.098 0.000 0.948 23 K CB -0.033 32.513 32.500 0.077 0.000 0.742 23 K HN 0.653 nan 8.250 nan 0.000 0.458 24 N N 0.663 119.422 118.700 0.098 0.000 2.398 24 N HA -0.111 4.509 4.740 -0.200 0.000 0.188 24 N C -0.026 175.514 175.510 0.051 0.000 1.122 24 N CA 0.338 53.418 53.050 0.051 0.000 0.866 24 N CB -0.114 38.383 38.487 0.017 0.000 0.970 24 N HN 0.033 nan 8.380 nan 0.000 0.462 25 D N 2.663 123.112 120.400 0.083 0.000 2.533 25 D HA -0.016 4.504 4.640 -0.200 0.000 0.236 25 D C -1.135 175.188 176.300 0.038 0.000 1.137 25 D CA -1.092 52.949 54.000 0.068 0.000 0.867 25 D CB 1.617 42.465 40.800 0.079 0.000 1.170 25 D HN 0.075 nan 8.370 nan 0.000 0.474 26 P HA -0.189 nan 4.420 nan 0.000 0.218 26 P C 1.367 178.675 177.300 0.015 0.000 1.146 26 P CA 1.015 64.126 63.100 0.018 0.000 0.813 26 P CB 0.246 31.956 31.700 0.017 0.000 0.778 27 R N 0.241 120.751 120.500 0.016 0.000 2.064 27 R HA -0.086 4.134 4.340 -0.200 0.000 0.228 27 R C 2.195 178.495 176.300 -0.001 0.000 1.144 27 R CA 1.720 57.824 56.100 0.007 0.000 0.932 27 R CB -0.958 29.346 30.300 0.006 0.000 0.833 27 R HN -0.082 nan 8.270 nan 0.000 0.429 28 V N 1.688 121.604 119.914 0.003 0.000 2.277 28 V HA -0.348 3.652 4.120 -0.200 0.000 0.253 28 V C 2.574 178.671 176.094 0.004 0.000 1.067 28 V CA 2.159 64.460 62.300 0.002 0.000 1.047 28 V CB -1.109 30.723 31.823 0.014 0.000 0.649 28 V HN 0.620 nan 8.190 nan 0.000 0.447 29 A N -0.041 122.785 122.820 0.010 0.000 1.883 29 A HA -0.187 4.013 4.320 -0.200 0.000 0.217 29 A C 2.464 180.049 177.584 0.003 0.000 1.186 29 A CA 2.633 54.675 52.037 0.008 0.000 0.624 29 A CB -0.970 18.035 19.000 0.009 0.000 0.822 29 A HN 0.656 nan 8.150 nan 0.000 0.444 30 A N -1.797 121.023 122.820 -0.001 0.000 1.865 30 A HA -0.196 4.003 4.320 -0.200 0.000 0.217 30 A C 2.408 179.984 177.584 -0.013 0.000 1.191 30 A CA 2.140 54.174 52.037 -0.006 0.000 0.623 30 A CB -1.499 17.497 19.000 -0.008 0.000 0.826 30 A HN 1.185 nan 8.150 nan 0.000 0.444 31 Y N 0.336 120.622 120.300 -0.023 0.000 2.207 31 Y HA -0.061 4.369 4.550 -0.200 0.000 0.287 31 Y C 2.568 178.456 175.900 -0.020 0.000 1.156 31 Y CA 1.166 59.243 58.100 -0.038 0.000 1.182 31 Y CB -1.199 37.227 38.460 -0.056 0.000 0.979 31 Y HN 0.461 nan 8.280 nan 0.000 0.521 32 G N -0.159 108.638 108.800 -0.006 0.000 2.421 32 G HA2 -0.215 3.625 3.960 -0.200 0.000 0.216 32 G HA3 -0.215 3.625 3.960 -0.200 0.000 0.216 32 G C 1.472 176.384 174.900 0.019 0.000 1.171 32 G CA 0.914 46.019 45.100 0.009 0.000 0.775 32 G HN 0.553 nan 8.290 nan 0.000 0.543 33 E N 0.412 120.621 120.200 0.015 0.000 2.110 33 E HA -0.080 4.150 4.350 -0.200 0.000 0.193 33 E C 2.812 179.435 176.600 0.039 0.000 0.988 33 E CA 0.753 57.166 56.400 0.022 0.000 0.804 33 E CB -0.420 29.287 29.700 0.013 0.000 0.745 33 E HN 0.330 nan 8.360 nan 0.000 0.458 34 V N 2.004 121.938 119.914 0.033 0.000 2.407 34 V HA -0.226 3.774 4.120 -0.200 0.000 0.248 34 V C 2.222 178.360 176.094 0.074 0.000 1.055 34 V CA 1.914 64.244 62.300 0.050 0.000 1.049 34 V CB -0.463 31.371 31.823 0.018 0.000 0.662 34 V HN 0.159 nan 8.190 nan 0.000 0.455 35 D N 0.160 120.595 120.400 0.058 0.000 2.097 35 D HA -0.225 4.295 4.640 -0.200 0.000 0.195 35 D C 2.225 178.589 176.300 0.107 0.000 0.989 35 D CA 1.805 55.855 54.000 0.082 0.000 0.827 35 D CB -0.052 40.783 40.800 0.060 0.000 0.966 35 D HN 0.586 nan 8.370 nan 0.000 0.456 36 E N -0.648 119.606 120.200 0.089 0.000 2.051 36 E HA -0.192 4.038 4.350 -0.200 0.000 0.192 36 E C 2.263 178.956 176.600 0.155 0.000 0.991 36 E CA 0.816 57.279 56.400 0.104 0.000 0.799 36 E CB -0.260 29.477 29.700 0.062 0.000 0.748 36 E HN 0.241 nan 8.360 nan 0.000 0.449 37 L N 1.649 122.956 121.223 0.140 0.000 2.042 37 L HA -0.219 4.001 4.340 -0.200 0.000 0.210 37 L C 1.907 178.922 176.870 0.241 0.000 1.076 37 L CA 2.318 57.271 54.840 0.187 0.000 0.749 37 L CB -0.910 41.242 42.059 0.156 0.000 0.893 37 L HN 0.221 nan 8.230 nan 0.000 0.432 38 N N -1.522 117.300 118.700 0.203 0.000 2.120 38 N HA -0.197 4.423 4.740 -0.200 0.000 0.188 38 N C 1.718 177.342 175.510 0.189 0.000 1.024 38 N CA 1.220 54.394 53.050 0.206 0.000 0.852 38 N CB 0.009 38.614 38.487 0.196 0.000 1.003 38 N HN 0.429 nan 8.380 nan 0.000 0.424 39 S N -0.048 115.762 115.700 0.184 0.000 2.402 39 S HA -0.126 4.224 4.470 -0.200 0.000 0.229 39 S C 1.327 176.038 174.600 0.186 0.000 1.021 39 S CA 0.510 58.808 58.200 0.163 0.000 0.974 39 S CB -0.379 62.910 63.200 0.150 0.000 0.800 39 S HN 0.515 nan 8.310 nan 0.000 0.484 40 W N 2.307 123.657 121.300 0.082 0.000 2.381 40 W HA -0.134 4.504 4.660 -0.038 0.000 0.301 40 W C 1.681 178.269 176.519 0.115 0.000 1.205 40 W CA 0.887 58.282 57.345 0.083 0.000 1.285 40 W CB -0.378 29.089 29.460 0.011 0.000 1.133 40 W HN 0.083 nan 8.180 nan 0.000 0.521 41 V N 1.531 121.509 119.914 0.106 0.000 2.332 41 V HA -0.274 3.726 4.120 -0.200 0.000 0.248 41 V C 2.684 178.760 176.094 -0.029 0.000 1.055 41 V CA 2.235 64.567 62.300 0.052 0.000 1.038 41 V CB -1.649 30.319 31.823 0.242 0.000 0.651 41 V HN 0.364 nan 8.190 nan 0.000 0.450 42 G N -1.625 107.180 108.800 0.009 0.000 2.418 42 G HA2 -0.340 3.499 3.960 -0.200 0.000 0.217 42 G HA3 -0.340 3.499 3.960 -0.200 0.000 0.217 42 G C 1.548 176.389 174.900 -0.099 0.000 1.158 42 G CA 1.122 46.216 45.100 -0.010 0.000 0.771 42 G HN 0.563 nan 8.290 nan 0.000 0.545 43 Y N 1.806 121.925 120.300 -0.301 0.000 2.181 43 Y HA -0.126 4.326 4.550 -0.163 0.000 0.288 43 Y C 3.060 178.654 175.900 -0.509 0.000 1.146 43 Y CA 2.132 59.966 58.100 -0.444 0.000 1.164 43 Y CB -0.398 37.648 38.460 -0.690 0.000 0.982 43 Y HN 0.183 nan 8.280 nan 0.000 0.515 44 T N 0.481 114.673 114.554 -0.604 0.000 2.788 44 T HA -0.194 4.036 4.350 -0.200 0.000 0.268 44 T C 1.891 176.416 174.700 -0.292 0.000 1.044 44 T CA 1.699 63.519 62.100 -0.468 0.000 1.139 44 T CB -0.214 68.463 68.868 -0.319 0.000 0.867 44 T HN 0.296 nan 8.240 nan 0.000 0.454 45 K N 1.102 121.378 120.400 -0.206 0.000 2.103 45 K HA -0.062 4.138 4.320 -0.200 0.000 0.204 45 K C 2.530 179.043 176.600 -0.145 0.000 1.052 45 K CA 1.377 57.602 56.287 -0.102 0.000 0.945 45 K CB -0.162 32.318 32.500 -0.034 0.000 0.722 45 K HN 0.390 nan 8.250 nan 0.000 0.443 46 S N 0.494 116.054 115.700 -0.233 0.000 2.474 46 S HA -0.061 4.289 4.470 -0.200 0.000 0.235 46 S C 1.741 176.184 174.600 -0.262 0.000 0.997 46 S CA 0.604 58.663 58.200 -0.235 0.000 0.949 46 S CB -0.291 62.743 63.200 -0.276 0.000 0.766 46 S HN 0.332 nan 8.310 nan 0.000 0.517 47 L N 0.710 121.742 121.223 -0.318 0.000 2.509 47 L HA 0.357 4.576 4.340 -0.200 0.000 0.222 47 L C 0.777 177.568 176.870 -0.133 0.000 1.123 47 L CA -0.085 54.607 54.840 -0.247 0.000 0.856 47 L CB -0.392 41.495 42.059 -0.288 0.000 0.985 47 L HN 0.287 nan 8.230 nan 0.000 0.456 48 I N 2.348 122.854 120.570 -0.106 0.000 2.826 48 I HA -0.152 3.898 4.170 -0.200 0.000 0.295 48 I C 0.352 176.450 176.117 -0.033 0.000 1.213 48 I CA 0.298 61.568 61.300 -0.051 0.000 1.436 48 I CB 0.126 38.110 38.000 -0.027 0.000 1.348 48 I HN 0.406 nan 8.210 nan 0.000 0.570 49 N N 2.932 121.632 118.700 -0.002 0.000 3.061 49 N HA 0.217 4.837 4.740 -0.200 0.000 0.346 49 N C 0.597 176.124 175.510 0.028 0.000 1.392 49 N CA -0.281 52.785 53.050 0.028 0.000 0.762 49 N CB 0.107 38.639 38.487 0.075 0.000 1.367 49 N HN 0.424 nan 8.380 nan 0.000 0.607 50 S N -2.148 113.562 115.700 0.017 0.000 2.453 50 S HA -0.103 4.247 4.470 -0.200 0.000 0.231 50 S C 0.897 175.380 174.600 -0.195 0.000 1.005 50 S CA 0.482 58.614 58.200 -0.113 0.000 0.949 50 S CB -0.902 62.178 63.200 -0.201 0.000 0.774 50 S HN 0.568 nan 8.310 nan 0.000 0.510 51 H N 1.384 120.426 119.070 -0.047 0.000 2.544 51 H HA 0.126 4.562 4.556 -0.200 0.000 0.269 51 H C 1.367 176.650 175.328 -0.076 0.000 0.970 51 H CA 1.508 57.518 56.048 -0.063 0.000 1.219 51 H CB 0.193 29.908 29.762 -0.078 0.000 1.421 51 H HN 0.726 nan 8.280 nan 0.000 0.555 52 T N -2.222 112.358 114.554 0.044 0.000 3.275 52 T HA 0.032 4.262 4.350 -0.200 0.000 0.298 52 T C 1.414 176.122 174.700 0.013 0.000 0.988 52 T CA -0.247 61.850 62.100 -0.005 0.000 0.936 52 T CB 0.662 69.515 68.868 -0.025 0.000 1.159 52 T HN -0.053 nan 8.240 nan 0.000 0.519 53 Q N 2.256 122.066 119.800 0.016 0.000 2.226 53 Q HA -0.048 4.172 4.340 -0.200 0.000 0.204 53 Q C 2.027 178.062 176.000 0.058 0.000 0.975 53 Q CA 1.934 57.752 55.803 0.026 0.000 0.866 53 Q CB -0.912 27.829 28.738 0.005 0.000 0.915 53 Q HN 0.617 nan 8.270 nan 0.000 0.440 54 V N -1.098 118.864 119.914 0.080 0.000 2.828 54 V HA -0.177 3.823 4.120 -0.200 0.000 0.260 54 V C 1.988 178.184 176.094 0.170 0.000 1.101 54 V CA 1.411 63.790 62.300 0.132 0.000 1.123 54 V CB -0.864 31.070 31.823 0.184 0.000 0.704 54 V HN 0.310 nan 8.190 nan 0.000 0.493 55 L N 0.267 121.582 121.223 0.153 0.000 2.509 55 L HA 0.037 4.257 4.340 -0.200 0.000 0.222 55 L C 2.679 179.656 176.870 0.178 0.000 1.123 55 L CA 0.989 55.945 54.840 0.193 0.000 0.856 55 L CB -0.264 41.888 42.059 0.156 0.000 0.985 55 L HN 0.424 nan 8.230 nan 0.000 0.456 56 S N 0.683 116.460 115.700 0.128 0.000 2.356 56 S HA -0.178 4.172 4.470 -0.200 0.000 0.223 56 S C 1.836 176.511 174.600 0.126 0.000 1.032 56 S CA 1.672 59.934 58.200 0.103 0.000 1.005 56 S CB -0.055 63.184 63.200 0.066 0.000 0.867 56 S HN 0.467 nan 8.310 nan 0.000 0.449 57 N N 1.814 120.597 118.700 0.138 0.000 2.084 57 N HA -0.125 4.494 4.740 -0.200 0.000 0.190 57 N C 1.866 177.496 175.510 0.200 0.000 1.030 57 N CA 1.749 54.884 53.050 0.141 0.000 0.849 57 N CB -0.734 37.833 38.487 0.134 0.000 1.012 57 N HN 0.823 nan 8.380 nan 0.000 0.423 58 E N 1.304 121.673 120.200 0.281 0.000 2.077 58 E HA -0.141 4.089 4.350 -0.200 0.000 0.193 58 E C 2.024 178.827 176.600 0.338 0.000 0.989 58 E CA 0.831 57.479 56.400 0.412 0.000 0.800 58 E CB -0.619 29.314 29.700 0.388 0.000 0.746 58 E HN 0.294 nan 8.360 nan 0.000 0.452 59 L N 1.061 122.448 121.223 0.273 0.000 2.046 59 L HA -0.188 4.032 4.340 -0.200 0.000 0.208 59 L C 3.121 180.110 176.870 0.197 0.000 1.077 59 L CA 1.974 56.967 54.840 0.254 0.000 0.747 59 L CB -1.176 41.027 42.059 0.239 0.000 0.896 59 L HN 0.405 nan 8.230 nan 0.000 0.432 60 E N 0.640 120.931 120.200 0.151 0.000 2.110 60 E HA -0.296 3.934 4.350 -0.200 0.000 0.193 60 E C 1.948 178.603 176.600 0.092 0.000 0.988 60 E CA 1.513 57.974 56.400 0.101 0.000 0.804 60 E CB -0.600 29.140 29.700 0.067 0.000 0.745 60 E HN 0.529 nan 8.360 nan 0.000 0.458 61 E N 0.337 120.600 120.200 0.106 0.000 2.051 61 E HA -0.089 4.141 4.350 -0.200 0.000 0.192 61 E C 1.925 178.577 176.600 0.086 0.000 0.991 61 E CA 1.328 57.747 56.400 0.032 0.000 0.799 61 E CB -0.404 29.267 29.700 -0.049 0.000 0.748 61 E HN 0.628 nan 8.360 nan 0.000 0.449 62 I N 0.647 121.346 120.570 0.216 0.000 2.208 62 I HA -0.327 3.723 4.170 -0.200 0.000 0.245 62 I C 2.530 178.790 176.117 0.239 0.000 1.097 62 I CA 1.403 62.870 61.300 0.277 0.000 1.363 62 I CB -0.365 37.791 38.000 0.261 0.000 1.051 62 I HN 0.232 nan 8.210 nan 0.000 0.413 63 Q N 0.239 120.157 119.800 0.197 0.000 2.112 63 Q HA -0.262 3.958 4.340 -0.200 0.000 0.206 63 Q C 2.255 178.346 176.000 0.152 0.000 0.987 63 Q CA 1.328 57.235 55.803 0.174 0.000 0.858 63 Q CB -0.218 28.599 28.738 0.132 0.000 0.905 63 Q HN 0.591 nan 8.270 nan 0.000 0.420 64 Q N 0.534 120.392 119.800 0.096 0.000 2.046 64 Q HA -0.097 4.123 4.340 -0.200 0.000 0.200 64 Q C 2.349 178.413 176.000 0.107 0.000 0.975 64 Q CA 1.001 56.847 55.803 0.071 0.000 0.836 64 Q CB -0.330 28.408 28.738 -0.001 0.000 0.896 64 Q HN 0.439 nan 8.270 nan 0.000 0.428 65 L N 0.453 121.720 121.223 0.074 0.000 2.081 65 L HA -0.204 4.016 4.340 -0.200 0.000 0.212 65 L C 2.440 179.301 176.870 -0.015 0.000 1.080 65 L CA 0.961 55.810 54.840 0.016 0.000 0.754 65 L CB -0.536 41.504 42.059 -0.031 0.000 0.893 65 L HN 0.172 nan 8.230 nan 0.000 0.433 66 L N -1.906 119.395 121.223 0.131 0.000 2.217 66 L HA -0.171 4.048 4.340 -0.200 0.000 0.211 66 L C 2.480 179.413 176.870 0.104 0.000 1.107 66 L CA 0.780 55.696 54.840 0.128 0.000 0.783 66 L CB -0.365 41.818 42.059 0.206 0.000 0.919 66 L HN 0.146 nan 8.230 nan 0.000 0.442 67 F N 1.468 121.429 119.950 0.018 0.000 2.102 67 F HA -0.254 4.151 4.527 -0.204 0.000 0.298 67 F C 2.231 178.046 175.800 0.025 0.000 1.105 67 F CA 1.746 59.762 58.000 0.027 0.000 1.239 67 F CB -0.131 38.886 39.000 0.030 0.000 0.991 67 F HN 0.141 nan 8.300 nan 0.000 0.474 68 D N -0.424 120.057 120.400 0.134 0.000 2.123 68 D HA -0.212 4.308 4.640 -0.200 0.000 0.196 68 D C 2.533 178.798 176.300 -0.059 0.000 0.992 68 D CA 1.656 55.695 54.000 0.064 0.000 0.833 68 D CB -1.032 39.860 40.800 0.153 0.000 0.954 68 D HN 0.316 nan 8.370 nan 0.000 0.455 69 C N 0.774 119.908 119.300 -0.277 0.000 2.432 69 C HA -0.051 4.289 4.460 -0.200 0.000 0.277 69 C C 2.847 177.738 174.990 -0.165 0.000 1.249 69 C CA 1.074 59.882 59.018 -0.350 0.000 1.725 69 C CB -1.252 26.265 27.740 -0.372 0.000 2.028 69 C HN 0.473 nan 8.230 nan 0.000 0.477 70 G N -0.795 107.920 108.800 -0.142 0.000 2.422 70 G HA2 -0.259 3.581 3.960 -0.200 0.000 0.218 70 G HA3 -0.259 3.581 3.960 -0.200 0.000 0.218 70 G C 1.456 176.263 174.900 -0.155 0.000 1.146 70 G CA 1.143 46.153 45.100 -0.149 0.000 0.769 70 G HN 0.737 nan 8.290 nan 0.000 0.547 71 H N 1.349 120.270 119.070 -0.248 0.000 2.290 71 H HA -0.099 4.337 4.556 -0.201 0.000 0.298 71 H C 1.869 177.174 175.328 -0.039 0.000 1.087 71 H CA 1.935 57.884 56.048 -0.164 0.000 1.291 71 H CB -0.220 29.475 29.762 -0.112 0.000 1.369 71 H HN 0.215 nan 8.280 nan 0.000 0.492 72 D N 0.602 121.051 120.400 0.081 0.000 2.144 72 D HA -0.075 4.445 4.640 -0.200 0.000 0.200 72 D C 2.662 178.957 176.300 -0.008 0.000 0.978 72 D CA 0.492 54.547 54.000 0.092 0.000 0.833 72 D CB -0.276 40.533 40.800 0.014 0.000 0.961 72 D HN 0.358 nan 8.370 nan 0.000 0.470 73 L N 0.343 121.521 121.223 -0.075 0.000 2.131 73 L HA -0.091 4.128 4.340 -0.200 0.000 0.210 73 L C 2.082 178.926 176.870 -0.043 0.000 1.092 73 L CA 0.952 55.757 54.840 -0.059 0.000 0.759 73 L CB -0.239 41.778 42.059 -0.070 0.000 0.903 73 L HN -0.018 nan 8.230 nan 0.000 0.435 74 A N -1.382 121.378 122.820 -0.100 0.000 2.235 74 A HA 0.051 4.250 4.320 -0.200 0.000 0.208 74 A C 0.713 178.217 177.584 -0.134 0.000 1.172 74 A CA 0.411 52.375 52.037 -0.122 0.000 0.786 74 A CB -0.417 18.482 19.000 -0.168 0.000 0.804 74 A HN 0.257 nan 8.150 nan 0.000 0.479 75 T N 2.514 117.024 114.554 -0.074 0.000 2.772 75 T HA 0.469 4.699 4.350 -0.200 0.000 0.288 75 T C -2.919 171.833 174.700 0.087 0.000 0.994 75 T CA -1.200 60.881 62.100 -0.033 0.000 0.951 75 T CB 1.536 70.404 68.868 0.001 0.000 0.933 75 T HN 0.010 nan 8.240 nan 0.000 0.447 76 P HA 0.217 nan 4.420 nan 0.000 0.268 76 P C 0.420 177.692 177.300 -0.048 0.000 1.205 76 P CA -0.249 62.864 63.100 0.021 0.000 0.771 76 P CB 0.538 32.237 31.700 -0.003 0.000 0.858 77 A N 3.159 125.973 122.820 -0.010 0.000 2.066 77 A HA -0.143 4.057 4.320 -0.200 0.000 0.218 77 A C 1.341 178.821 177.584 -0.174 0.000 1.157 77 A CA 1.580 53.523 52.037 -0.156 0.000 0.670 77 A CB -0.856 18.187 19.000 0.072 0.000 0.804 77 A HN 0.613 nan 8.150 nan 0.000 0.453 78 D N -0.662 119.688 120.400 -0.083 0.000 2.349 78 D HA -0.007 4.513 4.640 -0.200 0.000 0.214 78 D C 0.017 176.280 176.300 -0.062 0.000 1.063 78 D CA -0.271 53.691 54.000 -0.063 0.000 0.847 78 D CB -0.511 40.273 40.800 -0.027 0.000 0.933 78 D HN 0.302 nan 8.370 nan 0.000 0.513 79 D N 0.688 121.045 120.400 -0.073 0.000 2.382 79 D HA 0.078 4.598 4.640 -0.200 0.000 0.259 79 D C 1.272 177.541 176.300 -0.052 0.000 1.224 79 D CA 0.464 54.444 54.000 -0.033 0.000 0.894 79 D CB 1.065 41.873 40.800 0.014 0.000 1.127 79 D HN 0.378 nan 8.370 nan 0.000 0.487 80 E N 3.170 123.343 120.200 -0.045 0.000 2.106 80 E HA -0.171 4.059 4.350 -0.200 0.000 0.192 80 E C 2.093 178.636 176.600 -0.094 0.000 0.984 80 E CA 0.927 57.290 56.400 -0.062 0.000 0.806 80 E CB -0.192 nan 29.700 nan 0.000 0.750 80 E HN 0.393 nan 8.360 nan 0.000 0.458 81 R N -0.746 119.674 120.500 -0.134 0.000 2.210 81 R HA 0.136 4.356 4.340 -0.200 0.000 0.203 81 R C 0.229 176.240 176.300 -0.481 0.000 1.010 81 R CA 0.550 56.464 56.100 -0.310 0.000 1.008 81 R CB -0.142 29.925 30.300 -0.388 0.000 0.923 81 R HN 0.735 nan 8.270 nan 0.000 0.469 82 H N -1.581 117.470 119.070 -0.032 0.000 2.600 82 H HA 0.612 5.049 4.556 -0.199 0.000 0.357 82 H C -1.009 174.284 175.328 -0.058 0.000 1.106 82 H CA -0.459 55.581 56.048 -0.013 0.000 1.193 82 H CB 2.165 31.918 29.762 -0.014 0.000 1.594 82 H HN 0.041 nan 8.280 nan 0.000 0.526 83 S N 2.027 117.809 115.700 0.137 0.000 2.541 83 S HA 0.382 4.732 4.470 -0.200 0.000 0.280 83 S C -0.873 173.857 174.600 0.217 0.000 1.112 83 S CA -0.661 57.562 58.200 0.037 0.000 0.925 83 S CB 0.595 63.816 63.200 0.034 0.000 1.067 83 S HN 0.269 nan 8.310 nan 0.000 0.479 84 F N 2.831 122.865 119.950 0.140 0.000 2.602 84 F HA 0.313 4.720 4.527 -0.199 0.000 0.385 84 F C 1.532 177.417 175.800 0.142 0.000 1.063 84 F CA -0.003 58.093 58.000 0.160 0.000 1.233 84 F CB 0.213 39.282 39.000 0.115 0.000 1.067 84 F HN 0.796 nan 8.300 nan 0.000 0.564 85 K N 3.836 124.461 120.400 0.375 0.000 2.355 85 K HA 0.152 4.352 4.320 -0.200 0.000 0.198 85 K C -0.096 176.597 176.600 0.155 0.000 1.039 85 K CA -0.022 56.370 56.287 0.176 0.000 1.075 85 K CB -0.354 32.157 32.500 0.019 0.000 0.870 85 K HN 0.436 nan 8.250 nan 0.000 0.540 86 F N 2.469 122.438 119.950 0.032 0.000 2.410 86 F HA 0.438 4.848 4.527 -0.195 0.000 0.349 86 F C -0.188 175.580 175.800 -0.053 0.000 1.117 86 F CA -1.108 56.862 58.000 -0.050 0.000 1.104 86 F CB 1.351 40.302 39.000 -0.083 0.000 1.122 86 F HN -0.119 nan 8.300 nan 0.000 0.483 87 K N 5.760 125.689 120.400 -0.785 0.000 2.358 87 K HA 0.135 4.335 4.320 -0.200 0.000 0.260 87 K C 0.348 176.367 176.600 -0.968 0.000 0.956 87 K CA -0.634 55.276 56.287 -0.629 0.000 0.834 87 K CB 1.996 34.304 32.500 -0.321 0.000 1.102 87 K HN 0.679 nan 8.250 nan 0.000 0.431 88 Q N 1.225 120.651 119.800 -0.624 0.000 2.291 88 Q HA -0.150 4.070 4.340 -0.200 0.000 0.205 88 Q C 1.641 177.538 176.000 -0.171 0.000 0.970 88 Q CA 1.811 57.397 55.803 -0.361 0.000 0.876 88 Q CB -0.380 28.375 28.738 0.027 0.000 0.935 88 Q HN 0.690 nan 8.270 nan 0.000 0.455 89 E N 1.833 121.933 120.200 -0.165 0.000 2.007 89 E HA -0.271 3.959 4.350 -0.200 0.000 0.194 89 E C 1.966 178.541 176.600 -0.042 0.000 0.999 89 E CA 1.625 57.983 56.400 -0.070 0.000 0.811 89 E CB -1.063 28.595 29.700 -0.070 0.000 0.762 89 E HN 0.692 nan 8.360 nan 0.000 0.450 90 Q N -0.403 119.344 119.800 -0.089 0.000 2.030 90 Q HA -0.089 4.131 4.340 -0.200 0.000 0.204 90 Q C 0.150 176.159 176.000 0.015 0.000 0.986 90 Q CA 1.980 57.752 55.803 -0.052 0.000 0.843 90 Q CB -0.887 27.784 28.738 -0.113 0.000 0.904 90 Q HN 0.424 nan 8.270 nan 0.000 0.420 91 P HA -0.126 nan 4.420 nan 0.000 0.215 91 P C 1.116 178.653 177.300 0.393 0.000 1.157 91 P CA 1.514 64.670 63.100 0.092 0.000 0.868 91 P CB -0.087 31.498 31.700 -0.192 0.000 0.788 92 T N -0.861 113.879 114.554 0.311 0.000 2.777 92 T HA -0.075 4.155 4.350 -0.200 0.000 0.266 92 T C 1.875 176.699 174.700 0.207 0.000 1.040 92 T CA 0.933 63.238 62.100 0.341 0.000 1.141 92 T CB -1.012 68.017 68.868 0.269 0.000 0.868 92 T HN -0.135 nan 8.240 nan 0.000 0.444 93 V N 0.335 120.343 119.914 0.157 0.000 2.332 93 V HA -0.186 3.814 4.120 -0.200 0.000 0.248 93 V C 2.010 178.189 176.094 0.142 0.000 1.055 93 V CA 1.707 64.075 62.300 0.113 0.000 1.038 93 V CB -0.561 31.311 31.823 0.081 0.000 0.651 93 V HN 0.700 nan 8.190 nan 0.000 0.450 94 W N 0.119 121.423 121.300 0.007 0.000 2.388 94 W HA -0.126 4.412 4.660 -0.203 0.000 0.294 94 W C 2.064 178.577 176.519 -0.010 0.000 1.212 94 W CA 1.378 58.718 57.345 -0.008 0.000 1.271 94 W CB -0.167 29.288 29.460 -0.009 0.000 1.126 94 W HN 0.152 nan 8.180 nan 0.000 0.535 95 L N 0.393 121.581 121.223 -0.059 0.000 2.141 95 L HA -0.143 4.076 4.340 -0.200 0.000 0.209 95 L C 2.305 179.082 176.870 -0.155 0.000 1.094 95 L CA 1.569 56.261 54.840 -0.247 0.000 0.763 95 L CB -0.737 41.282 42.059 -0.066 0.000 0.908 95 L HN 0.038 nan 8.230 nan 0.000 0.437 96 E N -0.104 120.055 120.200 -0.068 0.000 2.106 96 E HA -0.196 4.034 4.350 -0.200 0.000 0.192 96 E C 2.041 178.568 176.600 -0.121 0.000 0.984 96 E CA 1.115 57.477 56.400 -0.064 0.000 0.806 96 E CB 0.099 29.790 29.700 -0.015 0.000 0.750 96 E HN 0.555 nan 8.360 nan 0.000 0.458 97 E N 1.423 121.532 120.200 -0.152 0.000 2.047 97 E HA -0.174 4.056 4.350 -0.200 0.000 0.191 97 E C 1.842 178.243 176.600 -0.331 0.000 0.987 97 E CA 0.784 57.069 56.400 -0.192 0.000 0.799 97 E CB -0.270 29.349 29.700 -0.136 0.000 0.752 97 E HN 0.184 nan 8.360 nan 0.000 0.449 98 K N 0.836 120.955 120.400 -0.468 0.000 2.103 98 K HA -0.106 4.094 4.320 -0.200 0.000 0.207 98 K C 2.374 178.567 176.600 -0.678 0.000 1.048 98 K CA 1.172 57.019 56.287 -0.732 0.000 0.930 98 K CB -0.310 31.792 32.500 -0.663 0.000 0.716 98 K HN 0.176 nan 8.250 nan 0.000 0.444 99 I N 1.871 122.254 120.570 -0.312 0.000 2.163 99 I HA -0.291 3.759 4.170 -0.200 0.000 0.243 99 I C 1.831 177.854 176.117 -0.157 0.000 1.085 99 I CA 1.374 62.575 61.300 -0.165 0.000 1.347 99 I CB -0.351 37.614 38.000 -0.057 0.000 1.044 99 I HN 0.102 nan 8.210 nan 0.000 0.408 100 D N 0.403 120.704 120.400 -0.165 0.000 2.144 100 D HA -0.186 4.334 4.640 -0.200 0.000 0.199 100 D C 1.852 178.057 176.300 -0.158 0.000 0.984 100 D CA 1.287 55.212 54.000 -0.125 0.000 0.834 100 D CB -0.538 40.200 40.800 -0.104 0.000 0.955 100 D HN 0.330 nan 8.370 nan 0.000 0.465 101 N N -0.181 118.360 118.700 -0.266 0.000 2.106 101 N HA -0.184 4.436 4.740 -0.200 0.000 0.188 101 N C 1.600 176.961 175.510 -0.248 0.000 1.029 101 N CA 1.114 53.989 53.050 -0.293 0.000 0.848 101 N CB -0.235 37.996 38.487 -0.427 0.000 1.007 101 N HN 0.060 nan 8.380 nan 0.000 0.423 102 Y N 0.550 120.660 120.300 -0.316 0.000 2.314 102 Y HA 0.047 4.476 4.550 -0.201 0.000 0.293 102 Y C 2.511 178.269 175.900 -0.237 0.000 1.129 102 Y CA 1.098 58.960 58.100 -0.396 0.000 1.201 102 Y CB -1.097 37.116 38.460 -0.411 0.000 0.999 102 Y HN 0.096 nan 8.280 nan 0.000 0.541 103 T N -0.324 114.223 114.554 -0.012 0.000 2.788 103 T HA -0.231 3.999 4.350 -0.200 0.000 0.268 103 T C 2.082 176.766 174.700 -0.028 0.000 1.044 103 T CA 1.789 63.888 62.100 -0.002 0.000 1.139 103 T CB -0.481 68.393 68.868 0.010 0.000 0.867 103 T HN 0.517 nan 8.240 nan 0.000 0.454 104 Q N 0.688 120.454 119.800 -0.056 0.000 2.172 104 Q HA 0.049 4.269 4.340 -0.200 0.000 0.200 104 Q C 2.469 178.423 176.000 -0.076 0.000 0.964 104 Q CA 0.994 56.765 55.803 -0.053 0.000 0.855 104 Q CB -1.500 27.207 28.738 -0.053 0.000 0.918 104 Q HN 0.554 nan 8.270 nan 0.000 0.444 105 V N 1.911 121.746 119.914 -0.131 0.000 2.295 105 V HA -0.072 3.928 4.120 -0.200 0.000 0.246 105 V C 1.892 177.790 176.094 -0.327 0.000 1.049 105 V CA 1.407 63.559 62.300 -0.246 0.000 1.024 105 V CB -0.680 30.946 31.823 -0.328 0.000 0.648 105 V HN 0.695 nan 8.190 nan 0.000 0.447 106 V N -1.787 117.993 119.914 -0.222 0.000 2.953 106 V HA 0.416 4.416 4.120 -0.200 0.000 0.304 106 V C -2.310 173.788 176.094 0.007 0.000 1.073 106 V CA -2.396 59.836 62.300 -0.113 0.000 1.064 106 V CB -0.035 31.764 31.823 -0.041 0.000 1.047 106 V HN 0.217 nan 8.190 nan 0.000 0.478 107 P HA 0.343 nan 4.420 nan 0.000 0.262 107 P C -0.062 177.274 177.300 0.060 0.000 1.199 107 P CA 0.497 63.642 63.100 0.075 0.000 0.763 107 P CB 0.342 32.096 31.700 0.090 0.000 0.790 112 F N 1.042 121.069 119.950 0.129 0.000 2.572 112 F HA 0.607 5.014 4.527 -0.200 0.000 0.370 112 F C 0.741 176.633 175.800 0.153 0.000 1.103 112 F CA -0.065 58.000 58.000 0.107 0.000 1.286 112 F CB -0.558 38.452 39.000 0.016 0.000 1.105 112 F HN 0.506 nan 8.300 nan 0.000 0.583 113 I N 3.809 124.483 120.570 0.173 0.000 2.365 113 I HA 0.411 4.460 4.170 -0.200 0.000 0.291 113 I C 0.083 176.267 176.117 0.111 0.000 1.004 113 I CA -0.084 61.322 61.300 0.177 0.000 1.311 113 I CB 1.353 39.518 38.000 0.276 0.000 1.401 113 I HN 0.632 nan 8.210 nan 0.000 0.491 114 L N 8.130 129.387 121.223 0.057 0.000 2.325 114 L HA 0.463 4.683 4.340 -0.200 0.000 0.279 114 L C -2.126 174.650 176.870 -0.156 0.000 1.054 114 L CA -1.879 52.951 54.840 -0.017 0.000 0.804 114 L CB 1.058 43.135 42.059 0.031 0.000 1.200 114 L HN 0.349 nan 8.230 nan 0.000 0.436 115 P HA 0.298 nan 4.420 nan 0.000 0.276 115 P C -0.239 176.946 177.300 -0.192 0.000 1.264 115 P CA 0.205 62.911 63.100 -0.657 0.000 0.769 115 P CB 1.166 32.564 31.700 -0.504 0.000 0.840 116 G N 0.972 109.770 108.800 -0.003 0.000 2.324 116 G HA2 0.523 4.363 3.960 -0.200 0.000 0.293 116 G HA3 0.523 4.363 3.960 -0.200 0.000 0.293 116 G C -0.544 174.412 174.900 0.093 0.000 1.297 116 G CA 0.507 45.651 45.100 0.074 0.000 0.853 116 G HN 0.769 nan 8.290 nan 0.000 0.535 117 G N -1.568 107.264 108.800 0.055 0.000 2.254 117 G HA2 0.515 4.355 3.960 -0.200 0.000 0.193 117 G HA3 0.515 4.355 3.960 -0.200 0.000 0.193 117 G C 0.683 175.592 174.900 0.015 0.000 1.233 117 G CA 0.829 45.946 45.100 0.029 0.000 1.290 117 G HN 2.520 nan 8.290 nan 0.000 0.517 118 T N -0.770 113.781 114.554 -0.004 0.000 2.802 118 T HA 0.384 4.614 4.350 -0.200 0.000 0.305 118 T C 1.445 176.148 174.700 0.006 0.000 1.053 118 T CA 1.219 63.306 62.100 -0.022 0.000 1.058 118 T CB 1.488 70.322 68.868 -0.057 0.000 0.988 118 T HN 0.944 nan 8.240 nan 0.000 0.539 119 Q N -0.074 119.727 119.800 0.000 0.000 2.061 119 Q HA -0.150 4.070 4.340 -0.200 0.000 0.204 119 Q C 2.049 178.069 176.000 0.032 0.000 0.984 119 Q CA 1.687 57.507 55.803 0.028 0.000 0.846 119 Q CB -0.356 28.390 28.738 0.012 0.000 0.902 119 Q HN 0.733 nan 8.270 nan 0.000 0.421 120 L N 0.481 121.697 121.223 -0.011 0.000 2.046 120 L HA -0.110 4.110 4.340 -0.200 0.000 0.208 120 L C 2.244 179.115 176.870 0.001 0.000 1.077 120 L CA 2.217 57.044 54.840 -0.022 0.000 0.747 120 L CB -0.804 41.226 42.059 -0.049 0.000 0.896 120 L HN 0.301 nan 8.230 nan 0.000 0.432 121 A N -1.334 121.478 122.820 -0.014 0.000 1.877 121 A HA -0.192 4.007 4.320 -0.200 0.000 0.216 121 A C 2.357 179.967 177.584 0.044 0.000 1.186 121 A CA 2.042 54.058 52.037 -0.035 0.000 0.620 121 A CB -1.008 17.972 19.000 -0.034 0.000 0.822 121 A HN 0.549 nan 8.150 nan 0.000 0.443 122 S N 0.237 116.012 115.700 0.125 0.000 2.356 122 S HA -0.079 4.271 4.470 -0.200 0.000 0.223 122 S C 2.292 177.037 174.600 0.241 0.000 1.032 122 S CA 1.268 59.588 58.200 0.201 0.000 1.005 122 S CB -0.582 62.709 63.200 0.151 0.000 0.867 122 S HN 0.826 nan 8.310 nan 0.000 0.449 123 A N 1.296 124.271 122.820 0.257 0.000 1.972 123 A HA 0.004 4.203 4.320 -0.200 0.000 0.219 123 A C 2.114 179.924 177.584 0.377 0.000 1.169 123 A CA 1.102 53.407 52.037 0.446 0.000 0.635 123 A CB -0.698 18.472 19.000 0.284 0.000 0.810 123 A HN 0.454 nan 8.150 nan 0.000 0.446 124 L N -1.574 119.735 121.223 0.143 0.000 2.141 124 L HA -0.147 4.073 4.340 -0.200 0.000 0.209 124 L C 2.588 179.460 176.870 0.004 0.000 1.094 124 L CA 0.991 55.850 54.840 0.031 0.000 0.763 124 L CB -0.538 41.508 42.059 -0.021 0.000 0.908 124 L HN 0.439 nan 8.230 nan 0.000 0.437 125 H N -0.901 118.218 119.070 0.081 0.000 2.389 125 H HA -0.075 4.357 4.556 -0.207 0.000 0.299 125 H C 2.387 177.725 175.328 0.017 0.000 1.081 125 H CA 1.426 57.514 56.048 0.067 0.000 1.345 125 H CB 0.002 29.797 29.762 0.055 0.000 1.393 125 H HN 0.112 nan 8.280 nan 0.000 0.520 126 V N 1.122 121.110 119.914 0.122 0.000 2.287 126 V HA -0.268 3.732 4.120 -0.200 0.000 0.248 126 V C 2.787 178.719 176.094 -0.270 0.000 1.053 126 V CA 1.699 63.911 62.300 -0.146 0.000 1.027 126 V CB -1.019 30.606 31.823 -0.329 0.000 0.646 126 V HN 0.461 nan 8.190 nan 0.000 0.447 127 A N -0.142 122.607 122.820 -0.120 0.000 1.969 127 A HA -0.231 3.969 4.320 -0.200 0.000 0.218 127 A C 2.409 179.840 177.584 -0.256 0.000 1.169 127 A CA 1.827 53.701 52.037 -0.272 0.000 0.635 127 A CB -0.578 18.013 19.000 -0.682 0.000 0.810 127 A HN 0.513 nan 8.150 nan 0.000 0.445 128 R N 0.019 120.487 120.500 -0.054 0.000 2.081 128 R HA -0.152 4.068 4.340 -0.200 0.000 0.235 128 R C 2.195 178.571 176.300 0.127 0.000 1.131 128 R CA 2.288 58.519 56.100 0.217 0.000 0.960 128 R CB -0.549 29.941 30.300 0.317 0.000 0.856 128 R HN 0.619 nan 8.270 nan 0.000 0.436 129 T N -1.942 112.633 114.554 0.036 0.000 3.043 129 T HA 0.061 4.291 4.350 -0.200 0.000 0.263 129 T C 1.957 176.629 174.700 -0.046 0.000 1.094 129 T CA 0.656 62.752 62.100 -0.007 0.000 1.127 129 T CB -0.106 68.737 68.868 -0.041 0.000 0.905 129 T HN 0.218 nan 8.240 nan 0.000 0.490 130 I N 1.540 122.055 120.570 -0.092 0.000 2.406 130 I HA -0.074 3.976 4.170 -0.200 0.000 0.249 130 I C 2.787 178.906 176.117 0.003 0.000 1.122 130 I CA 0.936 62.183 61.300 -0.088 0.000 1.431 130 I CB -0.648 37.249 38.000 -0.172 0.000 1.087 130 I HN 0.232 nan 8.210 nan 0.000 0.424 131 T N 1.143 115.735 114.554 0.063 0.000 2.635 131 T HA -0.237 3.993 4.350 -0.200 0.000 0.267 131 T C 1.898 176.639 174.700 0.069 0.000 1.040 131 T CA 1.572 63.746 62.100 0.123 0.000 1.156 131 T CB -0.221 68.797 68.868 0.251 0.000 0.863 131 T HN 0.312 nan 8.240 nan 0.000 0.430 132 K N 0.508 120.941 120.400 0.054 0.000 2.057 132 K HA -0.081 4.119 4.320 -0.200 0.000 0.207 132 K C 2.531 179.137 176.600 0.010 0.000 1.049 132 K CA 1.183 57.487 56.287 0.028 0.000 0.931 132 K CB -0.171 32.343 32.500 0.022 0.000 0.714 132 K HN 0.203 nan 8.250 nan 0.000 0.440 133 R N 1.090 121.589 120.500 -0.001 0.000 2.083 133 R HA -0.175 4.045 4.340 -0.200 0.000 0.237 133 R C 2.191 178.490 176.300 -0.001 0.000 1.137 133 R CA 1.699 57.792 56.100 -0.011 0.000 0.951 133 R CB -0.341 29.942 30.300 -0.029 0.000 0.851 133 R HN 0.207 nan 8.270 nan 0.000 0.434 134 A N 0.557 123.383 122.820 0.009 0.000 1.972 134 A HA -0.203 3.997 4.320 -0.200 0.000 0.219 134 A C 2.079 179.671 177.584 0.013 0.000 1.169 134 A CA 1.636 53.682 52.037 0.015 0.000 0.635 134 A CB -0.592 18.427 19.000 0.032 0.000 0.810 134 A HN 0.641 nan 8.150 nan 0.000 0.446 135 E N -0.220 119.989 120.200 0.015 0.000 2.072 135 E HA -0.189 4.041 4.350 -0.200 0.000 0.191 135 E C 2.265 178.869 176.600 0.007 0.000 0.985 135 E CA 0.842 57.249 56.400 0.012 0.000 0.801 135 E CB -0.114 29.594 29.700 0.014 0.000 0.750 135 E HN 0.589 nan 8.360 nan 0.000 0.452 136 R N 0.161 120.663 120.500 0.004 0.000 2.091 136 R HA -0.199 4.021 4.340 -0.200 0.000 0.238 136 R C 2.503 178.803 176.300 0.001 0.000 1.136 136 R CA 1.689 57.789 56.100 0.000 0.000 0.959 136 R CB -0.316 29.982 30.300 -0.004 0.000 0.856 136 R HN 0.139 nan 8.270 nan 0.000 0.437 137 Q N 1.132 120.933 119.800 0.001 0.000 2.119 137 Q HA -0.057 4.163 4.340 -0.200 0.000 0.201 137 Q C 1.810 177.812 176.000 0.003 0.000 0.972 137 Q CA 1.439 57.243 55.803 0.001 0.000 0.847 137 Q CB -0.126 28.613 28.738 0.001 0.000 0.903 137 Q HN 0.370 nan 8.270 nan 0.000 0.433 138 I N -0.726 119.845 120.570 0.003 0.000 2.394 138 I HA -0.215 3.835 4.170 -0.200 0.000 0.251 138 I C 1.847 177.967 176.117 0.005 0.000 1.136 138 I CA 0.617 61.918 61.300 0.001 0.000 1.425 138 I CB -0.090 37.910 38.000 -0.000 0.000 1.079 138 I HN 0.035 nan 8.210 nan 0.000 0.425 139 V N 0.000 119.918 119.914 0.006 0.000 2.453 139 V HA -0.226 3.774 4.120 -0.200 0.000 0.247 139 V C 2.450 178.548 176.094 0.008 0.000 1.048 139 V CA 1.394 63.699 62.300 0.008 0.000 1.049 139 V CB -0.641 31.186 31.823 0.007 0.000 0.672 139 V HN 0.442 nan 8.190 nan 0.000 0.457 140 Q N -0.128 119.676 119.800 0.006 0.000 2.061 140 Q HA -0.225 3.995 4.340 -0.200 0.000 0.204 140 Q C 2.262 178.268 176.000 0.010 0.000 0.984 140 Q CA 1.970 57.777 55.803 0.006 0.000 0.846 140 Q CB -0.423 28.317 28.738 0.004 0.000 0.902 140 Q HN 0.574 nan 8.270 nan 0.000 0.421 141 L N 0.494 121.723 121.223 0.011 0.000 1.976 141 L HA -0.155 4.065 4.340 -0.200 0.000 0.209 141 L C 2.483 179.365 176.870 0.020 0.000 1.071 141 L CA 2.114 56.963 54.840 0.015 0.000 0.746 141 L CB -0.852 41.215 42.059 0.012 0.000 0.890 141 L HN 0.291 nan 8.230 nan 0.000 0.432 142 M N -0.823 118.788 119.600 0.018 0.000 2.192 142 M HA -0.320 4.040 4.480 -0.200 0.000 0.256 142 M C 2.203 178.517 176.300 0.024 0.000 1.076 142 M CA 1.875 57.189 55.300 0.023 0.000 1.075 142 M CB -0.207 32.405 32.600 0.019 0.000 1.368 142 M HN 0.312 nan 8.290 nan 0.000 0.406 143 R N -0.429 120.082 120.500 0.019 0.000 2.236 143 R HA -0.058 4.162 4.340 -0.200 0.000 0.208 143 R C 1.193 177.504 176.300 0.018 0.000 1.036 143 R CA 1.138 57.248 56.100 0.017 0.000 1.001 143 R CB 0.088 30.395 30.300 0.012 0.000 0.896 143 R HN 0.595 nan 8.270 nan 0.000 0.464 144 E N -0.767 119.445 120.200 0.021 0.000 2.453 144 E HA 0.091 4.321 4.350 -0.200 0.000 0.211 144 E C -0.099 176.518 176.600 0.027 0.000 0.897 144 E CA 0.178 56.591 56.400 0.022 0.000 1.063 144 E CB 0.821 30.533 29.700 0.020 0.000 1.080 144 E HN 0.064 nan 8.360 nan 0.000 0.512 145 E N 0.449 120.669 120.200 0.033 0.000 2.416 145 E HA 0.204 4.433 4.350 -0.200 0.000 0.273 145 E C -0.946 175.689 176.600 0.057 0.000 0.935 145 E CA -0.531 55.895 56.400 0.044 0.000 0.784 145 E CB 1.659 31.387 29.700 0.046 0.000 1.301 145 E HN -0.217 nan 8.360 nan 0.000 0.454 146 Q N 0.858 120.704 119.800 0.076 0.000 2.304 146 Q HA 0.434 4.654 4.340 -0.200 0.000 0.260 146 Q C 0.388 176.482 176.000 0.158 0.000 0.965 146 Q CA -0.191 55.676 55.803 0.107 0.000 0.898 146 Q CB 0.137 28.944 28.738 0.114 0.000 1.196 146 Q HN 0.487 nan 8.270 nan 0.000 0.402 147 I N -1.234 119.414 120.570 0.129 0.000 2.957 147 I HA 0.628 4.678 4.170 -0.200 0.000 0.310 147 I C 0.032 176.123 176.117 -0.042 0.000 1.063 147 I CA -1.432 59.914 61.300 0.077 0.000 1.033 147 I CB 1.948 39.946 38.000 -0.004 0.000 1.230 147 I HN 0.348 nan 8.210 nan 0.000 0.447 148 N N 3.054 121.443 118.700 -0.519 0.000 2.406 148 N HA 0.010 4.630 4.740 -0.200 0.000 0.274 148 N C 0.698 176.088 175.510 -0.200 0.000 1.249 148 N CA 0.288 52.943 53.050 -0.659 0.000 0.951 148 N CB 0.589 38.413 38.487 -1.105 0.000 1.241 148 N HN 0.595 nan 8.380 nan 0.000 0.485 149 Q N 1.895 121.658 119.800 -0.062 0.000 2.226 149 Q HA -0.129 4.091 4.340 -0.200 0.000 0.204 149 Q C 0.485 176.514 176.000 0.048 0.000 0.975 149 Q CA 1.045 56.852 55.803 0.007 0.000 0.866 149 Q CB 0.069 28.826 28.738 0.032 0.000 0.915 149 Q HN 0.618 nan 8.270 nan 0.000 0.440 150 D N 0.200 120.634 120.400 0.057 0.000 2.133 150 D HA -0.130 4.390 4.640 -0.200 0.000 0.195 150 D C 1.981 178.483 176.300 0.338 0.000 0.997 150 D CA 0.824 54.916 54.000 0.152 0.000 0.840 150 D CB -0.076 40.780 40.800 0.094 0.000 0.947 150 D HN 0.023 nan 8.370 nan 0.000 0.452 151 V N 0.580 120.636 119.914 0.236 0.000 2.287 151 V HA -0.224 3.776 4.120 -0.200 0.000 0.248 151 V C 2.347 178.529 176.094 0.148 0.000 1.053 151 V CA 1.232 63.605 62.300 0.123 0.000 1.027 151 V CB -0.454 31.325 31.823 -0.074 0.000 0.646 151 V HN 0.205 nan 8.190 nan 0.000 0.447 152 L N -0.247 121.033 121.223 0.095 0.000 2.093 152 L HA -0.085 4.135 4.340 -0.200 0.000 0.208 152 L C 2.113 179.043 176.870 0.100 0.000 1.085 152 L CA 1.708 56.592 54.840 0.074 0.000 0.755 152 L CB -0.558 41.526 42.059 0.042 0.000 0.904 152 L HN 0.220 nan 8.230 nan 0.000 0.435 153 I N -1.360 119.294 120.570 0.141 0.000 2.142 153 I HA -0.330 3.720 4.170 -0.200 0.000 0.240 153 I C 2.332 178.569 176.117 0.199 0.000 1.078 153 I CA 1.722 63.109 61.300 0.146 0.000 1.343 153 I CB -0.441 37.647 38.000 0.147 0.000 1.046 153 I HN 0.311 nan 8.210 nan 0.000 0.405 154 F N 1.459 121.504 119.950 0.158 0.000 2.102 154 F HA -0.232 4.176 4.527 -0.199 0.000 0.298 154 F C 2.340 178.198 175.800 0.097 0.000 1.105 154 F CA 1.580 59.689 58.000 0.182 0.000 1.239 154 F CB -0.225 38.995 39.000 0.366 0.000 0.991 154 F HN -0.104 nan 8.300 nan 0.000 0.474 155 I N 0.902 121.446 120.570 -0.043 0.000 2.208 155 I HA -0.329 3.721 4.170 -0.200 0.000 0.245 155 I C 2.256 178.302 176.117 -0.119 0.000 1.097 155 I CA 1.668 62.878 61.300 -0.150 0.000 1.363 155 I CB -1.726 36.268 38.000 -0.010 0.000 1.051 155 I HN 0.296 nan 8.210 nan 0.000 0.413 156 N N 1.488 120.164 118.700 -0.041 0.000 2.036 156 N HA -0.261 4.359 4.740 -0.200 0.000 0.195 156 N C 1.975 177.457 175.510 -0.046 0.000 1.037 156 N CA 1.754 54.791 53.050 -0.022 0.000 0.855 156 N CB -0.237 38.255 38.487 0.007 0.000 1.033 156 N HN 0.063 nan 8.380 nan 0.000 0.423 157 R N -0.159 120.301 120.500 -0.066 0.000 2.120 157 R HA 0.003 4.223 4.340 -0.200 0.000 0.234 157 R C 2.052 178.268 176.300 -0.139 0.000 1.123 157 R CA 0.681 56.737 56.100 -0.072 0.000 0.975 157 R CB -0.849 29.434 30.300 -0.027 0.000 0.866 157 R HN 0.371 nan 8.270 nan 0.000 0.446 158 L N 0.240 121.279 121.223 -0.307 0.000 2.083 158 L HA -0.140 4.080 4.340 -0.200 0.000 0.209 158 L C 1.987 178.795 176.870 -0.104 0.000 1.083 158 L CA 2.275 56.888 54.840 -0.378 0.000 0.752 158 L CB -0.693 41.017 42.059 -0.581 0.000 0.899 158 L HN 0.356 nan 8.230 nan 0.000 0.433 159 S N -1.844 113.889 115.700 0.055 0.000 2.402 159 S HA -0.164 4.186 4.470 -0.200 0.000 0.229 159 S C 1.719 176.439 174.600 0.201 0.000 1.021 159 S CA 1.041 59.374 58.200 0.223 0.000 0.974 159 S CB -0.684 62.611 63.200 0.159 0.000 0.800 159 S HN 0.470 nan 8.310 nan 0.000 0.484 160 D N 0.825 121.283 120.400 0.097 0.000 2.097 160 D HA -0.067 4.452 4.640 -0.200 0.000 0.195 160 D C 1.607 177.978 176.300 0.119 0.000 0.989 160 D CA 1.327 55.385 54.000 0.097 0.000 0.827 160 D CB -0.682 40.137 40.800 0.033 0.000 0.966 160 D HN 0.568 nan 8.370 nan 0.000 0.456 161 Y N 0.740 120.992 120.300 -0.081 0.000 2.069 161 Y HA -0.341 4.086 4.550 -0.205 0.000 0.278 161 Y C 2.060 177.929 175.900 -0.051 0.000 1.175 161 Y CA 1.694 59.700 58.100 -0.157 0.000 1.134 161 Y CB -0.617 37.609 38.460 -0.389 0.000 0.965 161 Y HN -0.137 nan 8.280 nan 0.000 0.498 162 F N -0.580 119.418 119.950 0.081 0.000 2.095 162 F HA -0.214 4.207 4.527 -0.178 0.000 0.298 162 F C 2.324 178.056 175.800 -0.113 0.000 1.104 162 F CA 1.646 59.635 58.000 -0.019 0.000 1.232 162 F CB -1.586 37.512 39.000 0.164 0.000 0.987 162 F HN 0.213 nan 8.300 nan 0.000 0.475 163 F N 0.702 120.697 119.950 0.075 0.000 2.043 163 F HA -0.279 4.125 4.527 -0.206 0.000 0.297 163 F C 2.401 178.157 175.800 -0.073 0.000 1.121 163 F CA 1.812 59.821 58.000 0.015 0.000 1.199 163 F CB -0.872 38.178 39.000 0.084 0.000 0.968 163 F HN -0.063 nan 8.300 nan 0.000 0.478 164 A N 0.379 123.222 122.820 0.039 0.000 1.865 164 A HA -0.156 4.044 4.320 -0.200 0.000 0.217 164 A C 2.429 179.896 177.584 -0.195 0.000 1.191 164 A CA 2.323 54.329 52.037 -0.052 0.000 0.623 164 A CB -1.723 17.291 19.000 0.024 0.000 0.826 164 A HN 0.589 nan 8.150 nan 0.000 0.444 165 A N -0.225 122.381 122.820 -0.356 0.000 1.917 165 A HA 0.061 4.261 4.320 -0.200 0.000 0.219 165 A C 2.532 179.941 177.584 -0.292 0.000 1.182 165 A CA 2.513 54.304 52.037 -0.410 0.000 0.633 165 A CB -1.129 17.529 19.000 -0.571 0.000 0.819 165 A HN 1.194 nan 8.150 nan 0.000 0.448 166 A N -0.319 122.294 122.820 -0.346 0.000 1.883 166 A HA -0.194 4.006 4.320 -0.200 0.000 0.217 166 A C 2.261 179.637 177.584 -0.347 0.000 1.186 166 A CA 1.590 53.358 52.037 -0.448 0.000 0.624 166 A CB -0.496 17.886 19.000 -1.029 0.000 0.822 166 A HN 0.564 nan 8.150 nan 0.000 0.444 167 R N -2.369 117.909 120.500 -0.371 0.000 2.092 167 R HA -0.130 4.090 4.340 -0.200 0.000 0.231 167 R C 2.133 178.384 176.300 -0.082 0.000 1.119 167 R CA 1.564 57.529 56.100 -0.224 0.000 0.970 167 R CB -0.485 29.658 30.300 -0.263 0.000 0.864 167 R HN 0.678 nan 8.270 nan 0.000 0.440 168 Y N 1.424 121.547 120.300 -0.295 0.000 2.200 168 Y HA -0.103 4.326 4.550 -0.202 0.000 0.290 168 Y C 2.271 178.066 175.900 -0.175 0.000 1.137 168 Y CA 0.790 58.703 58.100 -0.310 0.000 1.163 168 Y CB -0.473 37.541 38.460 -0.744 0.000 0.988 168 Y HN 0.025 nan 8.280 nan 0.000 0.518 169 A N 0.563 123.242 122.820 -0.236 0.000 1.883 169 A HA -0.249 3.951 4.320 -0.200 0.000 0.217 169 A C 2.174 179.653 177.584 -0.175 0.000 1.186 169 A CA 1.989 53.887 52.037 -0.232 0.000 0.624 169 A CB -0.873 18.037 19.000 -0.150 0.000 0.822 169 A HN 0.542 nan 8.150 nan 0.000 0.444 170 N N -1.439 117.194 118.700 -0.112 0.000 2.104 170 N HA -0.195 4.425 4.740 -0.200 0.000 0.190 170 N C 1.573 177.048 175.510 -0.059 0.000 1.024 170 N CA 1.770 54.780 53.050 -0.068 0.000 0.853 170 N CB -0.648 37.821 38.487 -0.029 0.000 1.008 170 N HN 0.695 nan 8.380 nan 0.000 0.424 171 Y N 1.561 121.756 120.300 -0.174 0.000 2.128 171 Y HA -0.118 4.311 4.550 -0.202 0.000 0.284 171 Y C 2.156 177.925 175.900 -0.219 0.000 1.154 171 Y CA 1.421 59.424 58.100 -0.161 0.000 1.149 171 Y CB -0.443 37.957 38.460 -0.100 0.000 0.976 171 Y HN -0.015 nan 8.280 nan 0.000 0.505 172 L N 0.157 121.227 121.223 -0.255 0.000 2.261 172 L HA -0.188 4.032 4.340 -0.200 0.000 0.216 172 L C 1.062 177.811 176.870 -0.202 0.000 1.114 172 L CA 1.465 56.132 54.840 -0.289 0.000 0.777 172 L CB -0.306 41.543 42.059 -0.351 0.000 0.910 172 L HN 0.323 nan 8.230 nan 0.000 0.440 173 E N -0.400 119.682 120.200 -0.197 0.000 2.869 173 E HA 0.127 4.357 4.350 -0.200 0.000 0.207 173 E C -0.497 175.997 176.600 -0.177 0.000 0.986 173 E CA -0.187 56.104 56.400 -0.181 0.000 1.131 173 E CB 0.635 30.222 29.700 -0.188 0.000 1.098 173 E HN 0.173 nan 8.360 nan 0.000 0.459 174 Q N 0.564 120.237 119.800 -0.211 0.000 2.451 174 Q HA -0.244 3.976 4.340 -0.200 0.000 0.305 174 Q C -0.567 175.359 176.000 -0.124 0.000 1.345 174 Q CA 0.818 56.509 55.803 -0.186 0.000 0.854 174 Q CB -1.594 27.054 28.738 -0.150 0.000 1.162 174 Q HN 0.246 nan 8.270 nan 0.000 0.440 175 Q N 0.170 119.908 119.800 -0.104 0.000 2.325 175 Q HA 0.575 4.795 4.340 -0.200 0.000 0.270 175 Q C -2.663 173.318 176.000 -0.031 0.000 1.020 175 Q CA -2.374 53.392 55.803 -0.063 0.000 0.785 175 Q CB 1.622 30.323 28.738 -0.062 0.000 1.259 175 Q HN -0.039 nan 8.270 nan 0.000 0.452 176 P HA 0.127 nan 4.420 nan 0.000 0.271 176 P C -0.809 176.500 177.300 0.015 0.000 1.216 176 P CA -0.152 62.952 63.100 0.007 0.000 0.776 176 P CB 0.606 32.309 31.700 0.005 0.000 0.881 177 D N 1.027 121.445 120.400 0.030 0.000 2.423 177 D HA 0.182 4.702 4.640 -0.200 0.000 0.238 177 D C 0.638 176.960 176.300 0.037 0.000 1.142 177 D CA 0.463 54.486 54.000 0.038 0.000 0.884 177 D CB 0.318 41.146 40.800 0.046 0.000 1.199 177 D HN 0.292 nan 8.370 nan 0.000 0.438 178 M N 2.956 122.578 119.600 0.036 0.000 2.227 178 M HA 0.346 4.705 4.480 -0.200 0.000 0.349 178 M C -0.241 176.089 176.300 0.049 0.000 1.443 178 M CA 0.106 55.424 55.300 0.030 0.000 1.110 178 M CB -0.664 31.945 32.600 0.016 0.000 1.773 178 M HN 0.343 nan 8.290 nan 0.000 0.463 179 L N 3.491 124.745 121.223 0.051 0.000 2.317 179 L HA 0.523 4.743 4.340 -0.200 0.000 0.281 179 L C -0.078 176.847 176.870 0.091 0.000 1.024 179 L CA -1.085 53.803 54.840 0.081 0.000 0.810 179 L CB 1.528 43.627 42.059 0.066 0.000 1.240 179 L HN 0.806 nan 8.230 nan 0.000 0.427 180 Y N 3.137 123.445 120.300 0.014 0.000 2.677 180 Y HA 0.232 4.662 4.550 -0.201 0.000 0.335 180 Y C 0.773 176.677 175.900 0.008 0.000 1.162 180 Y CA 0.066 58.170 58.100 0.007 0.000 1.483 180 Y CB 0.135 38.599 38.460 0.008 0.000 1.209 180 Y HN 0.727 nan 8.280 nan 0.000 0.528 181 R N 0.000 120.173 120.500 -0.546 0.000 2.786 181 R HA 0.000 4.220 4.340 -0.200 0.000 0.208 181 R CA 0.000 55.832 56.100 -0.447 0.000 0.921 181 R CB 0.000 30.122 30.300 -0.297 0.000 0.687 181 R HN 0.000 nan 8.270 nan 0.000 0.535