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 2r6x_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIYTKNGDKG QTRIIGKQIL YKNDPRVAAY GEVNELNSWV GYTKSLINSH DATA SEQUENCE TQVLSNELEE IQQLLFDCGH DLATPADDER HXFKFKQEQP TVWLEEKIDN DATA SEQUENCE YTQVVPXXXK FILPGGTQLA SALHVARTIT RRAERQIVQL 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 0.000 176.406 176.600 -0.323 0.000 0.988 2 K CA 0.000 56.057 56.287 -0.384 0.000 0.838 2 K CB 0.000 32.056 32.500 -0.740 0.000 1.064 3 I N -1.251 119.210 120.570 -0.182 0.000 2.928 3 I HA -0.019 4.050 4.170 -0.170 0.000 0.266 3 I C 0.402 176.537 176.117 0.030 0.000 1.234 3 I CA 0.427 61.714 61.300 -0.022 0.000 1.483 3 I CB -0.268 37.778 38.000 0.077 0.000 1.097 3 I HN 0.454 nan 8.210 nan 0.000 0.455 4 Y N 1.154 121.466 120.300 0.021 0.000 2.367 4 Y HA 0.547 4.995 4.550 -0.170 0.000 0.342 4 Y C 1.537 177.446 175.900 0.015 0.000 0.979 4 Y CA -0.634 57.478 58.100 0.019 0.000 1.161 4 Y CB 0.401 38.872 38.460 0.018 0.000 1.155 4 Y HN 0.049 nan 8.280 nan 0.000 0.503 5 T N -0.858 113.732 114.554 0.059 0.000 3.009 5 T HA 0.072 4.321 4.350 -0.170 0.000 0.258 5 T C 0.882 175.622 174.700 0.067 0.000 1.063 5 T CA 0.676 62.785 62.100 0.016 0.000 1.139 5 T CB -0.294 68.578 68.868 0.006 0.000 0.890 5 T HN 0.846 nan 8.240 nan 0.000 0.471 6 K N -0.260 120.205 120.400 0.109 0.000 3.548 6 K HA -0.174 4.044 4.320 -0.170 0.000 0.296 6 K C 0.628 177.259 176.600 0.051 0.000 1.324 6 K CA 0.813 57.156 56.287 0.092 0.000 0.976 6 K CB -1.883 30.678 32.500 0.101 0.000 1.294 6 K HN 0.290 nan 8.250 nan 0.000 0.464 7 N N 0.469 119.190 118.700 0.035 0.000 2.443 7 N HA -0.075 4.563 4.740 -0.170 0.000 0.184 7 N C 1.645 177.160 175.510 0.008 0.000 1.037 7 N CA 1.607 54.665 53.050 0.013 0.000 0.896 7 N CB -0.174 38.314 38.487 0.002 0.000 0.959 7 N HN 0.530 nan 8.380 nan 0.000 0.442 8 G N -0.451 108.363 108.800 0.024 0.000 2.986 8 G HA2 -0.057 3.802 3.960 -0.170 0.000 0.213 8 G HA3 -0.057 3.802 3.960 -0.170 0.000 0.213 8 G C 0.856 175.774 174.900 0.031 0.000 1.156 8 G CA -0.133 44.980 45.100 0.023 0.000 0.763 8 G HN 0.098 nan 8.290 nan 0.000 0.547 9 D N 0.926 121.347 120.400 0.034 0.000 2.265 9 D HA -0.045 4.493 4.640 -0.170 0.000 0.208 9 D C 1.925 178.246 176.300 0.035 0.000 0.977 9 D CA 0.863 54.883 54.000 0.035 0.000 0.871 9 D CB 0.113 40.934 40.800 0.035 0.000 0.925 9 D HN 0.301 nan 8.370 nan 0.000 0.485 10 K N -0.867 119.553 120.400 0.033 0.000 2.410 10 K HA 0.266 4.484 4.320 -0.170 0.000 0.200 10 K C 0.861 177.506 176.600 0.076 0.000 1.023 10 K CA 0.266 56.581 56.287 0.047 0.000 1.149 10 K CB 0.908 33.430 32.500 0.037 0.000 0.859 10 K HN 0.105 nan 8.250 nan 0.000 0.514 11 G N 1.176 110.017 108.800 0.068 0.000 2.157 11 G HA2 -0.255 3.603 3.960 -0.170 0.000 0.239 11 G HA3 -0.255 3.603 3.960 -0.170 0.000 0.239 11 G C -0.170 174.780 174.900 0.084 0.000 0.982 11 G CA -0.219 44.950 45.100 0.115 0.000 0.650 11 G HN 0.335 nan 8.290 nan 0.000 0.527 12 Q N -0.551 119.228 119.800 -0.034 0.000 2.351 12 Q HA 0.783 5.021 4.340 -0.170 0.000 0.273 12 Q C -0.379 175.571 176.000 -0.082 0.000 1.077 12 Q CA -0.246 55.465 55.803 -0.153 0.000 0.843 12 Q CB 2.420 30.969 28.738 -0.314 0.000 1.367 12 Q HN 0.197 nan 8.270 nan 0.000 0.449 13 T N -0.995 113.503 114.554 -0.094 0.000 2.792 13 T HA 0.733 4.981 4.350 -0.170 0.000 0.303 13 T C -1.530 173.123 174.700 -0.077 0.000 1.310 13 T CA -0.355 61.711 62.100 -0.058 0.000 1.007 13 T CB 1.410 70.266 68.868 -0.021 0.000 1.335 13 T HN 0.656 nan 8.240 nan 0.000 0.504 14 R N 0.848 121.305 120.500 -0.072 0.000 2.643 14 R HA 0.939 5.177 4.340 -0.170 0.000 0.272 14 R C 0.220 176.442 176.300 -0.130 0.000 0.995 14 R CA -0.192 55.854 56.100 -0.090 0.000 1.032 14 R CB -0.177 30.078 30.300 -0.076 0.000 1.126 14 R HN 0.830 nan 8.270 nan 0.000 0.505 15 I N -1.844 118.634 120.570 -0.153 0.000 3.869 15 I HA 0.615 4.683 4.170 -0.170 0.000 0.260 15 I C 0.100 176.068 176.117 -0.248 0.000 1.160 15 I CA -1.269 59.894 61.300 -0.229 0.000 1.248 15 I CB 1.390 39.268 38.000 -0.203 0.000 1.393 15 I HN 0.512 nan 8.210 nan 0.000 0.473 16 I N 1.747 122.126 120.570 -0.319 0.000 2.452 16 I HA 0.443 4.511 4.170 -0.170 0.000 0.287 16 I C 0.769 176.683 176.117 -0.338 0.000 1.079 16 I CA 1.221 62.269 61.300 -0.419 0.000 1.387 16 I CB 0.086 37.757 38.000 -0.548 0.000 1.404 16 I HN 0.979 nan 8.210 nan 0.000 0.522 17 G N 4.258 112.873 108.800 -0.308 0.000 2.484 17 G HA2 -0.228 3.630 3.960 -0.170 0.000 0.225 17 G HA3 -0.228 3.630 3.960 -0.170 0.000 0.225 17 G C 0.392 175.280 174.900 -0.020 0.000 1.250 17 G CA 0.117 45.212 45.100 -0.009 0.000 0.926 17 G HN 0.696 nan 8.290 nan 0.000 0.581 18 K N -0.747 119.651 120.400 -0.004 0.000 2.313 18 K HA 0.508 4.726 4.320 -0.170 0.000 0.197 18 K C 1.288 177.868 176.600 -0.033 0.000 1.061 18 K CA 1.618 57.899 56.287 -0.011 0.000 0.980 18 K CB -0.338 nan 32.500 nan 0.000 0.888 18 K HN 0.879 nan 8.250 nan 0.000 0.502 19 Q N 0.999 120.777 119.800 -0.037 0.000 2.269 19 Q HA 0.105 4.343 4.340 -0.170 0.000 0.300 19 Q C -0.450 175.513 176.000 -0.063 0.000 1.070 19 Q CA -0.152 55.624 55.803 -0.044 0.000 0.957 19 Q CB 0.368 29.083 28.738 -0.038 0.000 1.131 19 Q HN 0.348 nan 8.270 nan 0.000 0.377 20 I N 4.798 125.326 120.570 -0.070 0.000 2.352 20 I HA 0.199 4.268 4.170 -0.170 0.000 0.290 20 I C -0.022 176.024 176.117 -0.118 0.000 1.036 20 I CA 0.156 61.396 61.300 -0.100 0.000 1.336 20 I CB -0.069 37.863 38.000 -0.113 0.000 1.407 20 I HN 0.523 nan 8.210 nan 0.000 0.497 21 L N 6.258 127.409 121.223 -0.120 0.000 2.341 21 L HA 0.437 4.676 4.340 -0.170 0.000 0.267 21 L C -0.547 176.241 176.870 -0.136 0.000 1.009 21 L CA -1.105 53.681 54.840 -0.091 0.000 0.819 21 L CB 1.647 43.692 42.059 -0.025 0.000 1.323 21 L HN 0.280 nan 8.230 nan 0.000 0.425 22 Y N 1.121 121.420 120.300 -0.001 0.000 2.578 22 Y HA -0.067 4.380 4.550 -0.172 0.000 0.339 22 Y C 1.381 177.286 175.900 0.008 0.000 1.231 22 Y CA 0.289 58.392 58.100 0.004 0.000 1.461 22 Y CB 0.470 38.934 38.460 0.005 0.000 1.323 22 Y HN 0.471 nan 8.280 nan 0.000 0.590 23 K N 1.242 121.752 120.400 0.184 0.000 2.280 23 K HA -0.161 4.057 4.320 -0.170 0.000 0.202 23 K C 1.338 178.000 176.600 0.104 0.000 1.047 23 K CA 1.234 57.590 56.287 0.114 0.000 0.942 23 K CB -0.053 32.503 32.500 0.093 0.000 0.739 23 K HN 0.651 nan 8.250 nan 0.000 0.457 24 N N 0.693 119.461 118.700 0.114 0.000 2.398 24 N HA -0.120 4.518 4.740 -0.170 0.000 0.188 24 N C -0.077 175.473 175.510 0.067 0.000 1.122 24 N CA 0.377 53.468 53.050 0.069 0.000 0.866 24 N CB -0.155 38.352 38.487 0.033 0.000 0.970 24 N HN 0.055 nan 8.380 nan 0.000 0.462 25 D N 2.266 122.724 120.400 0.097 0.000 2.583 25 D HA -0.037 4.501 4.640 -0.170 0.000 0.232 25 D C -1.216 175.118 176.300 0.057 0.000 1.128 25 D CA -1.024 53.024 54.000 0.080 0.000 0.859 25 D CB 1.578 42.431 40.800 0.087 0.000 1.169 25 D HN 0.050 nan 8.370 nan 0.000 0.481 26 P HA -0.218 nan 4.420 nan 0.000 0.218 26 P C 1.302 178.629 177.300 0.044 0.000 1.154 26 P CA 1.578 64.700 63.100 0.038 0.000 0.872 26 P CB 0.016 31.735 31.700 0.032 0.000 0.790 27 R N -0.058 120.468 120.500 0.043 0.000 2.075 27 R HA -0.072 4.166 4.340 -0.170 0.000 0.232 27 R C 1.873 178.212 176.300 0.065 0.000 1.126 27 R CA 1.489 57.615 56.100 0.043 0.000 0.963 27 R CB -1.167 29.146 30.300 0.022 0.000 0.858 27 R HN -0.020 nan 8.270 nan 0.000 0.435 28 V N 1.269 121.221 119.914 0.064 0.000 2.407 28 V HA -0.168 3.850 4.120 -0.170 0.000 0.248 28 V C 2.535 178.705 176.094 0.125 0.000 1.055 28 V CA 1.827 64.187 62.300 0.100 0.000 1.049 28 V CB -0.707 31.162 31.823 0.077 0.000 0.662 28 V HN 0.603 nan 8.190 nan 0.000 0.455 29 A N 0.021 122.890 122.820 0.081 0.000 1.898 29 A HA -0.044 4.174 4.320 -0.170 0.000 0.216 29 A C 2.434 180.049 177.584 0.052 0.000 1.181 29 A CA 1.887 53.960 52.037 0.059 0.000 0.620 29 A CB -0.723 18.301 19.000 0.039 0.000 0.819 29 A HN 0.539 nan 8.150 nan 0.000 0.442 30 A N -1.253 121.604 122.820 0.061 0.000 1.877 30 A HA -0.126 4.092 4.320 -0.170 0.000 0.216 30 A C 2.164 179.785 177.584 0.060 0.000 1.186 30 A CA 1.710 53.778 52.037 0.050 0.000 0.620 30 A CB -0.924 18.105 19.000 0.048 0.000 0.822 30 A HN 0.769 nan 8.150 nan 0.000 0.443 31 Y N 0.937 121.219 120.300 -0.029 0.000 2.165 31 Y HA -0.095 4.360 4.550 -0.159 0.000 0.286 31 Y C 2.409 178.292 175.900 -0.029 0.000 1.155 31 Y CA 1.544 59.616 58.100 -0.047 0.000 1.164 31 Y CB -0.806 37.616 38.460 -0.064 0.000 0.978 31 Y HN 0.215 nan 8.280 nan 0.000 0.513 32 G N 0.174 108.935 108.800 -0.065 0.000 2.440 32 G HA2 -0.243 3.615 3.960 -0.170 0.000 0.218 32 G HA3 -0.243 3.615 3.960 -0.170 0.000 0.218 32 G C 1.507 176.344 174.900 -0.104 0.000 1.154 32 G CA 1.092 46.125 45.100 -0.112 0.000 0.767 32 G HN 0.463 nan 8.290 nan 0.000 0.552 33 E N 0.300 120.467 120.200 -0.054 0.000 2.107 33 E HA -0.052 4.196 4.350 -0.170 0.000 0.191 33 E C 2.818 179.396 176.600 -0.037 0.000 0.982 33 E CA 0.656 57.036 56.400 -0.033 0.000 0.809 33 E CB -0.348 29.345 29.700 -0.011 0.000 0.756 33 E HN 0.335 nan 8.360 nan 0.000 0.459 34 V N 2.643 122.519 119.914 -0.064 0.000 2.407 34 V HA -0.218 3.800 4.120 -0.170 0.000 0.248 34 V C 1.895 177.940 176.094 -0.082 0.000 1.055 34 V CA 1.498 63.765 62.300 -0.055 0.000 1.049 34 V CB -0.490 31.291 31.823 -0.071 0.000 0.662 34 V HN 0.207 nan 8.190 nan 0.000 0.455 35 N N -0.090 118.493 118.700 -0.195 0.000 2.270 35 N HA -0.154 4.484 4.740 -0.170 0.000 0.181 35 N C 1.885 177.373 175.510 -0.036 0.000 1.016 35 N CA 1.265 54.215 53.050 -0.167 0.000 0.870 35 N CB -0.144 38.144 38.487 -0.332 0.000 0.979 35 N HN 0.658 nan 8.380 nan 0.000 0.431 36 E N 0.586 120.773 120.200 -0.022 0.000 2.072 36 E HA -0.145 4.103 4.350 -0.170 0.000 0.191 36 E C 1.910 178.571 176.600 0.101 0.000 0.985 36 E CA 0.508 56.930 56.400 0.037 0.000 0.801 36 E CB -0.044 29.663 29.700 0.013 0.000 0.750 36 E HN 0.074 nan 8.360 nan 0.000 0.452 37 L N 1.848 123.124 121.223 0.090 0.000 2.013 37 L HA -0.257 3.982 4.340 -0.170 0.000 0.212 37 L C 1.856 178.854 176.870 0.213 0.000 1.073 37 L CA 2.288 57.222 54.840 0.156 0.000 0.753 37 L CB -1.016 41.130 42.059 0.145 0.000 0.890 37 L HN 0.216 nan 8.230 nan 0.000 0.432 38 N N -1.612 117.186 118.700 0.163 0.000 2.043 38 N HA -0.224 4.414 4.740 -0.170 0.000 0.193 38 N C 1.906 177.513 175.510 0.162 0.000 1.037 38 N CA 1.363 54.515 53.050 0.169 0.000 0.851 38 N CB -0.064 38.505 38.487 0.137 0.000 1.027 38 N HN 0.391 nan 8.380 nan 0.000 0.422 39 S N 0.150 115.937 115.700 0.146 0.000 2.368 39 S HA -0.222 4.146 4.470 -0.170 0.000 0.226 39 S C 1.399 176.111 174.600 0.186 0.000 1.044 39 S CA 1.278 59.565 58.200 0.146 0.000 1.062 39 S CB -0.584 62.696 63.200 0.134 0.000 0.931 39 S HN 0.528 nan 8.310 nan 0.000 0.440 40 W N 1.922 123.262 121.300 0.067 0.000 2.338 40 W HA -0.161 4.480 4.660 -0.031 0.000 0.304 40 W C 1.884 178.464 176.519 0.102 0.000 1.212 40 W CA 1.198 58.593 57.345 0.083 0.000 1.264 40 W CB -0.471 28.997 29.460 0.013 0.000 1.142 40 W HN 0.127 nan 8.180 nan 0.000 0.512 41 V N 1.271 121.255 119.914 0.116 0.000 2.332 41 V HA -0.272 3.747 4.120 -0.170 0.000 0.248 41 V C 2.685 178.764 176.094 -0.024 0.000 1.055 41 V CA 2.233 64.571 62.300 0.064 0.000 1.038 41 V CB -1.681 30.290 31.823 0.246 0.000 0.651 41 V HN 0.346 nan 8.190 nan 0.000 0.450 42 G N -1.520 107.289 108.800 0.015 0.000 2.440 42 G HA2 -0.351 3.507 3.960 -0.170 0.000 0.218 42 G HA3 -0.351 3.507 3.960 -0.170 0.000 0.218 42 G C 1.546 176.393 174.900 -0.089 0.000 1.154 42 G CA 1.244 46.341 45.100 -0.005 0.000 0.767 42 G HN 0.548 nan 8.290 nan 0.000 0.552 43 Y N 2.009 122.137 120.300 -0.287 0.000 2.145 43 Y HA -0.157 4.306 4.550 -0.146 0.000 0.286 43 Y C 3.136 178.730 175.900 -0.510 0.000 1.145 43 Y CA 2.212 60.049 58.100 -0.439 0.000 1.148 43 Y CB -0.617 37.442 38.460 -0.668 0.000 0.981 43 Y HN 0.203 nan 8.280 nan 0.000 0.507 44 T N 0.615 114.740 114.554 -0.715 0.000 2.699 44 T HA -0.251 3.998 4.350 -0.170 0.000 0.268 44 T C 1.924 176.426 174.700 -0.329 0.000 1.036 44 T CA 1.884 63.654 62.100 -0.550 0.000 1.147 44 T CB -0.309 68.341 68.868 -0.364 0.000 0.862 44 T HN 0.272 nan 8.240 nan 0.000 0.446 45 K N 1.038 121.311 120.400 -0.212 0.000 2.147 45 K HA -0.108 4.111 4.320 -0.170 0.000 0.205 45 K C 2.508 179.015 176.600 -0.155 0.000 1.049 45 K CA 1.476 57.698 56.287 -0.108 0.000 0.936 45 K CB -0.169 32.311 32.500 -0.035 0.000 0.722 45 K HN 0.468 nan 8.250 nan 0.000 0.446 46 S N 0.194 115.745 115.700 -0.248 0.000 2.515 46 S HA -0.047 4.321 4.470 -0.170 0.000 0.231 46 S C 1.647 176.092 174.600 -0.259 0.000 0.987 46 S CA 0.523 58.582 58.200 -0.235 0.000 0.936 46 S CB -0.222 62.825 63.200 -0.256 0.000 0.766 46 S HN 0.293 nan 8.310 nan 0.000 0.528 47 L N 0.662 121.695 121.223 -0.317 0.000 2.567 47 L HA 0.412 4.650 4.340 -0.170 0.000 0.225 47 L C 0.626 177.411 176.870 -0.142 0.000 1.119 47 L CA -0.163 54.523 54.840 -0.256 0.000 0.871 47 L CB -0.370 41.500 42.059 -0.316 0.000 1.036 47 L HN 0.255 nan 8.230 nan 0.000 0.459 48 I N 2.048 122.547 120.570 -0.117 0.000 2.775 48 I HA -0.103 3.965 4.170 -0.170 0.000 0.290 48 I C 0.236 176.312 176.117 -0.067 0.000 1.203 48 I CA 0.304 61.562 61.300 -0.070 0.000 1.433 48 I CB 0.339 38.311 38.000 -0.045 0.000 1.354 48 I HN 0.387 nan 8.210 nan 0.000 0.579 49 N N 2.047 120.711 118.700 -0.060 0.000 3.167 49 N HA 0.216 4.854 4.740 -0.170 0.000 0.323 49 N C 0.478 175.902 175.510 -0.142 0.000 1.478 49 N CA -0.301 52.697 53.050 -0.088 0.000 0.753 49 N CB 0.329 38.779 38.487 -0.062 0.000 1.721 49 N HN 0.428 nan 8.380 nan 0.000 0.618 50 S N -1.629 113.912 115.700 -0.265 0.000 2.419 50 S HA -0.223 4.145 4.470 -0.170 0.000 0.235 50 S C 0.925 175.311 174.600 -0.355 0.000 1.019 50 S CA 0.917 58.919 58.200 -0.330 0.000 0.982 50 S CB -0.984 61.974 63.200 -0.403 0.000 0.789 50 S HN 0.615 nan 8.310 nan 0.000 0.490 51 H N 1.474 120.515 119.070 -0.047 0.000 2.512 51 H HA 0.132 4.585 4.556 -0.171 0.000 0.279 51 H C 1.897 177.179 175.328 -0.076 0.000 0.999 51 H CA 1.581 57.590 56.048 -0.065 0.000 1.283 51 H CB -0.351 29.362 29.762 -0.083 0.000 1.421 51 H HN 0.769 nan 8.280 nan 0.000 0.554 52 T N -2.358 112.199 114.554 0.007 0.000 3.084 52 T HA 0.039 4.287 4.350 -0.170 0.000 0.270 52 T C 1.634 176.335 174.700 0.001 0.000 1.008 52 T CA -0.138 61.953 62.100 -0.015 0.000 0.900 52 T CB 0.569 69.422 68.868 -0.026 0.000 1.084 52 T HN -0.092 nan 8.240 nan 0.000 0.538 53 Q N 2.461 122.256 119.800 -0.009 0.000 2.242 53 Q HA -0.151 4.087 4.340 -0.170 0.000 0.211 53 Q C 2.143 178.174 176.000 0.051 0.000 0.992 53 Q CA 2.283 58.090 55.803 0.007 0.000 0.889 53 Q CB -1.104 27.626 28.738 -0.013 0.000 0.913 53 Q HN 0.688 nan 8.270 nan 0.000 0.422 54 V N -1.835 118.125 119.914 0.077 0.000 2.568 54 V HA -0.204 3.814 4.120 -0.170 0.000 0.253 54 V C 2.067 178.263 176.094 0.169 0.000 1.072 54 V CA 1.694 64.074 62.300 0.132 0.000 1.084 54 V CB -0.877 31.059 31.823 0.189 0.000 0.676 54 V HN 0.316 nan 8.190 nan 0.000 0.469 55 L N 0.438 121.755 121.223 0.156 0.000 2.552 55 L HA -0.016 4.222 4.340 -0.170 0.000 0.227 55 L C 2.721 179.700 176.870 0.182 0.000 1.146 55 L CA 1.129 56.087 54.840 0.196 0.000 0.858 55 L CB -0.415 41.739 42.059 0.159 0.000 0.969 55 L HN 0.424 nan 8.230 nan 0.000 0.451 56 S N 0.498 116.276 115.700 0.131 0.000 2.345 56 S HA -0.146 4.222 4.470 -0.170 0.000 0.220 56 S C 1.842 176.519 174.600 0.129 0.000 1.031 56 S CA 1.430 59.693 58.200 0.106 0.000 0.996 56 S CB -0.044 63.194 63.200 0.063 0.000 0.882 56 S HN 0.487 nan 8.310 nan 0.000 0.445 57 N N 1.824 120.607 118.700 0.139 0.000 2.120 57 N HA -0.123 4.515 4.740 -0.170 0.000 0.188 57 N C 1.841 177.475 175.510 0.207 0.000 1.024 57 N CA 1.603 54.739 53.050 0.144 0.000 0.852 57 N CB -0.654 37.911 38.487 0.130 0.000 1.003 57 N HN 0.789 nan 8.380 nan 0.000 0.424 58 E N 1.458 121.830 120.200 0.286 0.000 2.077 58 E HA -0.136 4.113 4.350 -0.170 0.000 0.193 58 E C 2.085 178.894 176.600 0.348 0.000 0.989 58 E CA 0.743 57.396 56.400 0.423 0.000 0.800 58 E CB -0.646 29.259 29.700 0.342 0.000 0.746 58 E HN 0.286 nan 8.360 nan 0.000 0.452 59 L N 1.171 122.565 121.223 0.284 0.000 2.012 59 L HA -0.199 4.039 4.340 -0.170 0.000 0.210 59 L C 2.911 179.909 176.870 0.214 0.000 1.073 59 L CA 1.939 56.944 54.840 0.275 0.000 0.748 59 L CB -0.624 41.587 42.059 0.253 0.000 0.891 59 L HN 0.224 nan 8.230 nan 0.000 0.431 60 E N 0.068 120.365 120.200 0.163 0.000 2.058 60 E HA -0.287 3.961 4.350 -0.170 0.000 0.194 60 E C 1.923 178.584 176.600 0.101 0.000 0.997 60 E CA 1.558 58.024 56.400 0.110 0.000 0.801 60 E CB -0.125 29.622 29.700 0.077 0.000 0.746 60 E HN 0.544 nan 8.360 nan 0.000 0.450 61 E N 0.386 120.652 120.200 0.110 0.000 2.058 61 E HA -0.142 4.107 4.350 -0.170 0.000 0.194 61 E C 1.998 178.646 176.600 0.080 0.000 0.997 61 E CA 1.850 58.270 56.400 0.032 0.000 0.801 61 E CB -0.633 29.032 29.700 -0.058 0.000 0.746 61 E HN 0.561 nan 8.360 nan 0.000 0.450 62 I N 0.689 121.394 120.570 0.225 0.000 2.151 62 I HA -0.375 3.693 4.170 -0.170 0.000 0.243 62 I C 2.582 178.843 176.117 0.240 0.000 1.080 62 I CA 1.719 63.188 61.300 0.281 0.000 1.339 62 I CB -0.357 37.807 38.000 0.274 0.000 1.039 62 I HN 0.253 nan 8.210 nan 0.000 0.409 63 Q N 0.028 119.948 119.800 0.201 0.000 2.112 63 Q HA -0.269 3.969 4.340 -0.170 0.000 0.206 63 Q C 2.260 178.352 176.000 0.153 0.000 0.987 63 Q CA 1.297 57.205 55.803 0.175 0.000 0.858 63 Q CB -0.264 28.557 28.738 0.137 0.000 0.905 63 Q HN 0.573 nan 8.270 nan 0.000 0.420 64 Q N 0.580 120.437 119.800 0.095 0.000 2.061 64 Q HA -0.129 4.109 4.340 -0.170 0.000 0.204 64 Q C 2.300 178.363 176.000 0.106 0.000 0.984 64 Q CA 1.189 57.032 55.803 0.066 0.000 0.846 64 Q CB -0.368 28.365 28.738 -0.009 0.000 0.902 64 Q HN 0.443 nan 8.270 nan 0.000 0.421 65 L N 0.228 121.493 121.223 0.071 0.000 2.046 65 L HA -0.177 4.062 4.340 -0.170 0.000 0.208 65 L C 2.475 179.331 176.870 -0.024 0.000 1.077 65 L CA 0.794 55.639 54.840 0.010 0.000 0.747 65 L CB -0.497 41.522 42.059 -0.067 0.000 0.896 65 L HN 0.161 nan 8.230 nan 0.000 0.432 66 L N -1.568 119.721 121.223 0.111 0.000 2.141 66 L HA -0.224 4.014 4.340 -0.170 0.000 0.209 66 L C 2.514 179.430 176.870 0.075 0.000 1.094 66 L CA 1.077 55.976 54.840 0.099 0.000 0.763 66 L CB -0.467 41.698 42.059 0.177 0.000 0.908 66 L HN 0.161 nan 8.230 nan 0.000 0.437 67 F N 1.315 121.276 119.950 0.018 0.000 2.134 67 F HA -0.255 4.168 4.527 -0.172 0.000 0.299 67 F C 2.160 177.998 175.800 0.064 0.000 1.097 67 F CA 1.746 59.773 58.000 0.045 0.000 1.264 67 F CB -0.091 38.938 39.000 0.049 0.000 1.001 67 F HN 0.131 nan 8.300 nan 0.000 0.479 68 D N -0.460 120.043 120.400 0.172 0.000 2.117 68 D HA -0.181 4.357 4.640 -0.170 0.000 0.197 68 D C 2.525 178.802 176.300 -0.038 0.000 0.987 68 D CA 1.522 55.584 54.000 0.104 0.000 0.829 68 D CB -0.955 39.950 40.800 0.175 0.000 0.961 68 D HN 0.309 nan 8.370 nan 0.000 0.460 69 C N 0.761 119.900 119.300 -0.269 0.000 2.413 69 C HA -0.058 4.300 4.460 -0.170 0.000 0.276 69 C C 2.801 177.719 174.990 -0.121 0.000 1.248 69 C CA 1.059 59.864 59.018 -0.356 0.000 1.742 69 C CB -1.249 26.261 27.740 -0.383 0.000 2.017 69 C HN 0.465 nan 8.230 nan 0.000 0.481 70 G N -0.787 107.971 108.800 -0.070 0.000 2.418 70 G HA2 -0.273 3.585 3.960 -0.170 0.000 0.217 70 G HA3 -0.273 3.585 3.960 -0.170 0.000 0.217 70 G C 1.481 176.476 174.900 0.159 0.000 1.158 70 G CA 1.182 46.315 45.100 0.054 0.000 0.771 70 G HN 0.715 nan 8.290 nan 0.000 0.545 71 H N 1.276 120.307 119.070 -0.064 0.000 2.321 71 H HA -0.077 4.377 4.556 -0.171 0.000 0.300 71 H C 1.832 177.156 175.328 -0.008 0.000 1.087 71 H CA 1.829 57.838 56.048 -0.064 0.000 1.319 71 H CB -0.173 29.567 29.762 -0.035 0.000 1.379 71 H HN 0.213 nan 8.280 nan 0.000 0.501 72 D N 0.551 121.039 120.400 0.148 0.000 2.183 72 D HA -0.065 4.473 4.640 -0.170 0.000 0.203 72 D C 2.613 178.894 176.300 -0.032 0.000 0.969 72 D CA 0.449 54.496 54.000 0.080 0.000 0.842 72 D CB -0.216 40.540 40.800 -0.073 0.000 0.957 72 D HN 0.362 nan 8.370 nan 0.000 0.484 73 L N 0.363 121.562 121.223 -0.039 0.000 2.141 73 L HA -0.076 4.162 4.340 -0.170 0.000 0.209 73 L C 2.169 179.027 176.870 -0.020 0.000 1.094 73 L CA 0.924 55.760 54.840 -0.007 0.000 0.763 73 L CB -0.258 41.825 42.059 0.040 0.000 0.908 73 L HN -0.021 nan 8.230 nan 0.000 0.437 74 A N -1.363 121.382 122.820 -0.125 0.000 2.208 74 A HA 0.037 4.255 4.320 -0.170 0.000 0.209 74 A C 0.888 178.339 177.584 -0.221 0.000 1.161 74 A CA 0.482 52.349 52.037 -0.283 0.000 0.782 74 A CB -0.374 18.267 19.000 -0.598 0.000 0.816 74 A HN 0.260 nan 8.150 nan 0.000 0.477 75 T N 2.779 117.277 114.554 -0.094 0.000 2.770 75 T HA 0.463 4.711 4.350 -0.170 0.000 0.297 75 T C -2.881 171.903 174.700 0.139 0.000 0.997 75 T CA -1.188 60.910 62.100 -0.004 0.000 0.949 75 T CB 1.401 70.341 68.868 0.119 0.000 0.941 75 T HN 0.037 nan 8.240 nan 0.000 0.457 76 P HA 0.233 nan 4.420 nan 0.000 0.268 76 P C 0.430 177.706 177.300 -0.041 0.000 1.205 76 P CA -0.292 62.829 63.100 0.036 0.000 0.771 76 P CB 0.561 32.260 31.700 -0.001 0.000 0.858 77 A N 2.679 125.492 122.820 -0.011 0.000 2.067 77 A HA -0.138 4.080 4.320 -0.170 0.000 0.219 77 A C 1.474 178.949 177.584 -0.182 0.000 1.158 77 A CA 1.502 53.429 52.037 -0.183 0.000 0.661 77 A CB -0.749 18.282 19.000 0.052 0.000 0.801 77 A HN 0.425 nan 8.150 nan 0.000 0.452 78 D N 0.109 120.457 120.400 -0.086 0.000 2.333 78 D HA -0.000 4.538 4.640 -0.170 0.000 0.208 78 D C 0.262 176.520 176.300 -0.069 0.000 0.984 78 D CA 0.075 54.035 54.000 -0.065 0.000 0.873 78 D CB -0.187 40.595 40.800 -0.029 0.000 0.935 78 D HN 0.394 nan 8.370 nan 0.000 0.521 79 D N 0.625 120.983 120.400 -0.071 0.000 2.533 79 D HA -0.034 4.504 4.640 -0.170 0.000 0.236 79 D C 1.143 177.405 176.300 -0.062 0.000 1.137 79 D CA 0.545 54.523 54.000 -0.037 0.000 0.867 79 D CB 1.056 41.866 40.800 0.016 0.000 1.170 79 D HN 0.259 nan 8.370 nan 0.000 0.474 80 E N 2.898 123.064 120.200 -0.056 0.000 2.250 80 E HA -0.070 4.179 4.350 -0.170 0.000 0.192 80 E C 2.009 178.539 176.600 -0.116 0.000 0.986 80 E CA 0.369 56.723 56.400 -0.077 0.000 0.849 80 E CB -0.041 29.623 29.700 -0.061 0.000 0.797 80 E HN 0.386 nan 8.360 nan 0.000 0.482 81 R N -0.420 119.970 120.500 -0.182 0.000 2.312 81 R HA 0.228 4.466 4.340 -0.170 0.000 0.205 81 R C 0.234 176.200 176.300 -0.556 0.000 0.904 81 R CA 0.295 56.175 56.100 -0.368 0.000 1.052 81 R CB -0.228 29.797 30.300 -0.458 0.000 1.014 81 R HN 0.718 nan 8.270 nan 0.000 0.503 85 K N 1.494 122.091 120.400 0.329 0.000 2.354 85 K HA 0.155 4.373 4.320 -0.170 0.000 0.194 85 K C -0.117 176.559 176.600 0.128 0.000 1.038 85 K CA 0.303 56.676 56.287 0.143 0.000 1.052 85 K CB 0.521 33.014 32.500 -0.013 0.000 0.861 85 K HN 0.294 nan 8.250 nan 0.000 0.535 86 F N 3.422 123.376 119.950 0.006 0.000 2.424 86 F HA 0.298 4.727 4.527 -0.164 0.000 0.356 86 F C -0.582 175.180 175.800 -0.063 0.000 1.110 86 F CA -0.410 57.549 58.000 -0.067 0.000 1.161 86 F CB 0.847 39.785 39.000 -0.104 0.000 1.115 86 F HN -0.186 nan 8.300 nan 0.000 0.507 87 K N 5.561 125.506 120.400 -0.758 0.000 2.323 87 K HA 0.168 4.386 4.320 -0.170 0.000 0.259 87 K C 0.289 176.356 176.600 -0.887 0.000 0.947 87 K CA -0.717 55.217 56.287 -0.588 0.000 0.819 87 K CB 1.987 34.308 32.500 -0.299 0.000 1.109 87 K HN 0.614 nan 8.250 nan 0.000 0.429 88 Q N 0.237 119.731 119.800 -0.509 0.000 2.311 88 Q HA -0.075 4.163 4.340 -0.170 0.000 0.203 88 Q C 1.304 177.228 176.000 -0.126 0.000 0.954 88 Q CA 1.023 56.652 55.803 -0.290 0.000 0.885 88 Q CB -0.019 28.773 28.738 0.089 0.000 0.963 88 Q HN 0.436 nan 8.270 nan 0.000 0.471 89 E N 0.234 120.360 120.200 -0.124 0.000 2.023 89 E HA -0.295 3.953 4.350 -0.170 0.000 0.196 89 E C 2.472 179.061 176.600 -0.019 0.000 1.003 89 E CA 2.098 58.472 56.400 -0.044 0.000 0.809 89 E CB -1.025 28.647 29.700 -0.047 0.000 0.755 89 E HN 0.857 nan 8.360 nan 0.000 0.449 90 Q N 0.039 119.796 119.800 -0.071 0.000 2.016 90 Q HA -0.029 4.209 4.340 -0.170 0.000 0.200 90 Q C 0.384 176.405 176.000 0.035 0.000 0.978 90 Q CA 1.928 57.709 55.803 -0.037 0.000 0.833 90 Q CB -2.225 26.454 28.738 -0.098 0.000 0.895 90 Q HN 0.445 nan 8.270 nan 0.000 0.427 91 P HA -0.147 nan 4.420 nan 0.000 0.215 91 P C 1.435 179.021 177.300 0.476 0.000 1.157 91 P CA 2.077 65.269 63.100 0.153 0.000 0.874 91 P CB -0.257 31.377 31.700 -0.111 0.000 0.790 92 T N -1.056 113.724 114.554 0.377 0.000 2.821 92 T HA -0.067 4.181 4.350 -0.170 0.000 0.267 92 T C 1.862 176.683 174.700 0.202 0.000 1.046 92 T CA 0.923 63.228 62.100 0.342 0.000 1.139 92 T CB -0.957 68.072 68.868 0.269 0.000 0.871 92 T HN -0.113 nan 8.240 nan 0.000 0.454 93 V N 0.182 120.197 119.914 0.169 0.000 2.427 93 V HA -0.135 3.883 4.120 -0.170 0.000 0.248 93 V C 2.009 178.185 176.094 0.137 0.000 1.051 93 V CA 1.375 63.743 62.300 0.114 0.000 1.048 93 V CB -0.542 31.332 31.823 0.085 0.000 0.666 93 V HN 0.667 nan 8.190 nan 0.000 0.456 94 W N 0.324 121.624 121.300 0.000 0.000 2.358 94 W HA -0.148 4.409 4.660 -0.173 0.000 0.303 94 W C 2.095 178.591 176.519 -0.039 0.000 1.208 94 W CA 1.510 58.843 57.345 -0.020 0.000 1.274 94 W CB -0.231 29.223 29.460 -0.011 0.000 1.138 94 W HN 0.144 nan 8.180 nan 0.000 0.515 95 L N 0.351 121.560 121.223 -0.023 0.000 2.046 95 L HA -0.201 4.037 4.340 -0.170 0.000 0.208 95 L C 2.399 179.162 176.870 -0.178 0.000 1.077 95 L CA 1.856 56.551 54.840 -0.243 0.000 0.747 95 L CB -0.905 41.105 42.059 -0.082 0.000 0.896 95 L HN 0.037 nan 8.230 nan 0.000 0.432 96 E N -0.346 119.807 120.200 -0.079 0.000 2.110 96 E HA -0.196 4.052 4.350 -0.170 0.000 0.193 96 E C 2.084 178.607 176.600 -0.128 0.000 0.988 96 E CA 0.888 57.245 56.400 -0.073 0.000 0.804 96 E CB 0.082 29.769 29.700 -0.022 0.000 0.745 96 E HN 0.453 nan 8.360 nan 0.000 0.458 97 E N 1.189 121.293 120.200 -0.160 0.000 2.051 97 E HA -0.186 4.062 4.350 -0.170 0.000 0.192 97 E C 1.888 178.288 176.600 -0.334 0.000 0.991 97 E CA 1.075 57.355 56.400 -0.200 0.000 0.799 97 E CB -0.211 29.390 29.700 -0.164 0.000 0.748 97 E HN 0.270 nan 8.360 nan 0.000 0.449 98 K N 0.576 120.690 120.400 -0.476 0.000 2.097 98 K HA -0.027 4.191 4.320 -0.170 0.000 0.205 98 K C 2.414 178.610 176.600 -0.673 0.000 1.050 98 K CA 0.834 56.669 56.287 -0.754 0.000 0.938 98 K CB -0.208 31.860 32.500 -0.719 0.000 0.718 98 K HN 0.092 nan 8.250 nan 0.000 0.442 99 I N 1.873 122.258 120.570 -0.309 0.000 2.163 99 I HA -0.315 3.753 4.170 -0.170 0.000 0.243 99 I C 1.703 177.731 176.117 -0.148 0.000 1.085 99 I CA 1.347 62.551 61.300 -0.159 0.000 1.347 99 I CB -0.391 37.572 38.000 -0.061 0.000 1.044 99 I HN 0.151 nan 8.210 nan 0.000 0.408 100 D N 0.488 120.791 120.400 -0.161 0.000 2.117 100 D HA -0.178 4.360 4.640 -0.170 0.000 0.198 100 D C 1.901 178.109 176.300 -0.154 0.000 0.982 100 D CA 0.984 54.910 54.000 -0.122 0.000 0.828 100 D CB -0.640 40.098 40.800 -0.104 0.000 0.967 100 D HN 0.291 nan 8.370 nan 0.000 0.464 101 N N 0.379 118.923 118.700 -0.261 0.000 2.025 101 N HA -0.196 4.442 4.740 -0.170 0.000 0.194 101 N C 1.741 177.141 175.510 -0.183 0.000 1.044 101 N CA 1.197 54.083 53.050 -0.274 0.000 0.851 101 N CB -0.337 37.876 38.487 -0.457 0.000 1.036 101 N HN 0.144 nan 8.380 nan 0.000 0.422 102 Y N 0.868 120.983 120.300 -0.308 0.000 2.373 102 Y HA 0.018 4.465 4.550 -0.171 0.000 0.293 102 Y C 2.706 178.478 175.900 -0.213 0.000 1.129 102 Y CA 0.712 58.586 58.100 -0.376 0.000 1.226 102 Y CB -1.183 37.049 38.460 -0.381 0.000 1.000 102 Y HN 0.076 nan 8.280 nan 0.000 0.549 103 T N -0.265 114.291 114.554 0.002 0.000 2.821 103 T HA -0.177 4.071 4.350 -0.170 0.000 0.267 103 T C 2.122 176.810 174.700 -0.021 0.000 1.046 103 T CA 1.752 63.856 62.100 0.007 0.000 1.139 103 T CB -0.063 68.812 68.868 0.012 0.000 0.871 103 T HN 0.553 nan 8.240 nan 0.000 0.454 104 Q N -0.017 119.755 119.800 -0.048 0.000 2.269 104 Q HA 0.115 4.353 4.340 -0.170 0.000 0.201 104 Q C 2.360 178.315 176.000 -0.075 0.000 0.946 104 Q CA 0.926 56.699 55.803 -0.049 0.000 0.877 104 Q CB -1.202 27.509 28.738 -0.045 0.000 0.963 104 Q HN 0.528 nan 8.270 nan 0.000 0.472 105 V N 1.978 121.818 119.914 -0.124 0.000 2.343 105 V HA -0.067 3.952 4.120 -0.170 0.000 0.247 105 V C 1.824 177.700 176.094 -0.362 0.000 1.051 105 V CA 1.434 63.589 62.300 -0.243 0.000 1.036 105 V CB -0.525 31.121 31.823 -0.296 0.000 0.654 105 V HN 0.699 nan 8.190 nan 0.000 0.451 106 V N -1.483 118.281 119.914 -0.251 0.000 2.686 106 V HA 0.450 4.468 4.120 -0.170 0.000 0.295 106 V C -1.476 174.606 176.094 -0.020 0.000 1.057 106 V CA -2.120 60.088 62.300 -0.153 0.000 1.012 106 V CB -0.023 31.764 31.823 -0.060 0.000 1.006 106 V HN 0.222 nan 8.190 nan 0.000 0.477 112 F N 0.614 120.646 119.950 0.136 0.000 2.506 112 F HA 0.527 4.953 4.527 -0.169 0.000 0.351 112 F C 1.110 176.999 175.800 0.148 0.000 1.136 112 F CA -0.240 57.823 58.000 0.106 0.000 1.298 112 F CB 0.648 39.655 39.000 0.011 0.000 1.145 112 F HN 0.410 nan 8.300 nan 0.000 0.593 113 I N 3.773 124.562 120.570 0.365 0.000 2.331 113 I HA 0.195 4.264 4.170 -0.170 0.000 0.292 113 I C -0.392 175.841 176.117 0.193 0.000 0.998 113 I CA -0.179 61.282 61.300 0.268 0.000 1.267 113 I CB 0.749 38.931 38.000 0.304 0.000 1.386 113 I HN 0.307 nan 8.210 nan 0.000 0.476 114 L N 8.292 129.575 121.223 0.101 0.000 2.334 114 L HA 0.435 4.674 4.340 -0.170 0.000 0.277 114 L C -2.036 174.726 176.870 -0.179 0.000 1.075 114 L CA -1.878 52.966 54.840 0.008 0.000 0.804 114 L CB 0.912 43.003 42.059 0.053 0.000 1.174 114 L HN 0.339 nan 8.230 nan 0.000 0.438 115 P HA 0.271 nan 4.420 nan 0.000 0.271 115 P C -0.159 176.995 177.300 -0.243 0.000 1.226 115 P CA 0.249 62.986 63.100 -0.606 0.000 0.765 115 P CB 1.094 32.614 31.700 -0.300 0.000 0.835 116 G N 0.724 109.444 108.800 -0.133 0.000 2.359 116 G HA2 0.494 4.352 3.960 -0.170 0.000 0.293 116 G HA3 0.494 4.352 3.960 -0.170 0.000 0.293 116 G C -0.528 174.415 174.900 0.072 0.000 1.300 116 G CA 0.556 45.672 45.100 0.025 0.000 0.888 116 G HN 0.822 nan 8.290 nan 0.000 0.541 117 G N -1.634 107.198 108.800 0.053 0.000 2.130 117 G HA2 0.545 4.403 3.960 -0.170 0.000 0.151 117 G HA3 0.545 4.403 3.960 -0.170 0.000 0.151 117 G C 0.668 175.584 174.900 0.026 0.000 1.173 117 G CA 0.894 46.017 45.100 0.038 0.000 1.278 117 G HN 2.546 nan 8.290 nan 0.000 0.479 118 T N -0.702 113.860 114.554 0.014 0.000 2.813 118 T HA 0.430 4.678 4.350 -0.170 0.000 0.297 118 T C 1.346 176.060 174.700 0.024 0.000 1.036 118 T CA 1.086 63.186 62.100 0.000 0.000 1.044 118 T CB 1.621 70.472 68.868 -0.028 0.000 0.993 118 T HN 0.770 nan 8.240 nan 0.000 0.535 119 Q N -0.424 119.387 119.800 0.018 0.000 2.096 119 Q HA -0.124 4.114 4.340 -0.170 0.000 0.204 119 Q C 2.039 178.057 176.000 0.030 0.000 0.982 119 Q CA 1.444 57.269 55.803 0.036 0.000 0.850 119 Q CB -0.281 28.469 28.738 0.020 0.000 0.901 119 Q HN 0.737 nan 8.270 nan 0.000 0.422 120 L N 0.446 121.664 121.223 -0.008 0.000 2.046 120 L HA -0.131 4.107 4.340 -0.170 0.000 0.208 120 L C 2.194 179.067 176.870 0.004 0.000 1.077 120 L CA 2.147 56.972 54.840 -0.024 0.000 0.747 120 L CB -0.743 41.289 42.059 -0.045 0.000 0.896 120 L HN 0.234 nan 8.230 nan 0.000 0.432 121 A N -1.263 121.559 122.820 0.004 0.000 1.865 121 A HA -0.224 3.994 4.320 -0.170 0.000 0.217 121 A C 2.370 180.014 177.584 0.100 0.000 1.191 121 A CA 2.186 54.226 52.037 0.006 0.000 0.623 121 A CB -1.124 17.887 19.000 0.017 0.000 0.826 121 A HN 0.541 nan 8.150 nan 0.000 0.444 122 S N 0.106 115.899 115.700 0.154 0.000 2.365 122 S HA -0.142 4.226 4.470 -0.170 0.000 0.225 122 S C 2.296 177.048 174.600 0.253 0.000 1.039 122 S CA 1.440 59.766 58.200 0.210 0.000 1.033 122 S CB -0.630 62.662 63.200 0.154 0.000 0.887 122 S HN 0.856 nan 8.310 nan 0.000 0.447 123 A N 1.074 124.051 122.820 0.261 0.000 1.978 123 A HA -0.008 4.210 4.320 -0.170 0.000 0.220 123 A C 2.114 179.928 177.584 0.384 0.000 1.170 123 A CA 1.157 53.460 52.037 0.444 0.000 0.636 123 A CB -0.642 18.480 19.000 0.204 0.000 0.810 123 A HN 0.466 nan 8.150 nan 0.000 0.448 124 L N -1.769 119.535 121.223 0.136 0.000 2.179 124 L HA -0.094 4.144 4.340 -0.170 0.000 0.208 124 L C 2.544 179.393 176.870 -0.035 0.000 1.096 124 L CA 0.756 55.598 54.840 0.003 0.000 0.779 124 L CB -0.521 41.525 42.059 -0.022 0.000 0.922 124 L HN 0.436 nan 8.230 nan 0.000 0.443 125 H N -0.771 118.343 119.070 0.073 0.000 2.389 125 H HA -0.090 4.361 4.556 -0.176 0.000 0.299 125 H C 2.349 177.686 175.328 0.015 0.000 1.081 125 H CA 1.466 57.551 56.048 0.063 0.000 1.345 125 H CB 0.085 29.878 29.762 0.052 0.000 1.393 125 H HN 0.122 nan 8.280 nan 0.000 0.520 126 V N 0.983 120.967 119.914 0.116 0.000 2.427 126 V HA -0.209 3.809 4.120 -0.170 0.000 0.248 126 V C 2.775 178.693 176.094 -0.293 0.000 1.051 126 V CA 1.318 63.527 62.300 -0.151 0.000 1.048 126 V CB -0.942 30.672 31.823 -0.348 0.000 0.666 126 V HN 0.438 nan 8.190 nan 0.000 0.456 127 A N 0.261 123.001 122.820 -0.134 0.000 1.908 127 A HA -0.284 3.934 4.320 -0.170 0.000 0.218 127 A C 2.395 179.827 177.584 -0.254 0.000 1.181 127 A CA 2.185 54.024 52.037 -0.330 0.000 0.627 127 A CB -0.596 17.791 19.000 -1.022 0.000 0.818 127 A HN 0.504 nan 8.150 nan 0.000 0.445 128 R N -0.297 120.170 120.500 -0.055 0.000 2.096 128 R HA -0.176 4.063 4.340 -0.170 0.000 0.240 128 R C 2.350 178.723 176.300 0.120 0.000 1.139 128 R CA 2.534 58.761 56.100 0.211 0.000 0.952 128 R CB -0.658 29.822 30.300 0.301 0.000 0.854 128 R HN 0.665 nan 8.270 nan 0.000 0.436 129 T N -1.451 113.124 114.554 0.034 0.000 2.904 129 T HA -0.027 4.221 4.350 -0.170 0.000 0.267 129 T C 2.007 176.680 174.700 -0.045 0.000 1.059 129 T CA 1.177 63.273 62.100 -0.007 0.000 1.137 129 T CB -0.264 68.580 68.868 -0.039 0.000 0.879 129 T HN 0.245 nan 8.240 nan 0.000 0.467 130 I N 1.693 122.204 120.570 -0.099 0.000 2.286 130 I HA -0.121 3.947 4.170 -0.170 0.000 0.245 130 I C 2.864 178.983 176.117 0.004 0.000 1.104 130 I CA 1.259 62.505 61.300 -0.091 0.000 1.397 130 I CB -0.824 37.073 38.000 -0.172 0.000 1.072 130 I HN 0.271 nan 8.210 nan 0.000 0.417 131 T N 0.746 115.342 114.554 0.070 0.000 2.665 131 T HA -0.221 4.027 4.350 -0.170 0.000 0.268 131 T C 2.012 176.760 174.700 0.080 0.000 1.035 131 T CA 1.484 63.666 62.100 0.137 0.000 1.151 131 T CB -0.328 68.706 68.868 0.276 0.000 0.862 131 T HN 0.328 nan 8.240 nan 0.000 0.438 132 R N 0.440 120.978 120.500 0.064 0.000 2.096 132 R HA 0.006 4.244 4.340 -0.170 0.000 0.235 132 R C 2.708 179.016 176.300 0.014 0.000 1.127 132 R CA 1.281 57.403 56.100 0.036 0.000 0.968 132 R CB -0.247 30.071 30.300 0.031 0.000 0.861 132 R HN 0.329 nan 8.270 nan 0.000 0.440 133 R N 0.970 121.471 120.500 0.001 0.000 2.083 133 R HA -0.144 4.094 4.340 -0.170 0.000 0.237 133 R C 2.192 178.492 176.300 -0.001 0.000 1.137 133 R CA 1.723 57.817 56.100 -0.011 0.000 0.951 133 R CB -0.355 29.926 30.300 -0.031 0.000 0.851 133 R HN 0.221 nan 8.270 nan 0.000 0.434 134 A N 0.892 123.716 122.820 0.008 0.000 1.908 134 A HA -0.256 3.962 4.320 -0.170 0.000 0.218 134 A C 2.106 179.701 177.584 0.018 0.000 1.181 134 A CA 1.825 53.870 52.037 0.014 0.000 0.627 134 A CB -0.769 18.247 19.000 0.026 0.000 0.818 134 A HN 0.657 nan 8.150 nan 0.000 0.445 135 E N -0.303 119.910 120.200 0.023 0.000 2.058 135 E HA -0.249 3.999 4.350 -0.170 0.000 0.194 135 E C 2.294 178.903 176.600 0.015 0.000 0.997 135 E CA 1.362 57.775 56.400 0.022 0.000 0.801 135 E CB -0.125 29.589 29.700 0.024 0.000 0.746 135 E HN 0.627 nan 8.360 nan 0.000 0.450 136 R N -0.010 120.496 120.500 0.010 0.000 2.091 136 R HA -0.185 4.054 4.340 -0.170 0.000 0.238 136 R C 2.495 178.800 176.300 0.008 0.000 1.136 136 R CA 1.541 57.645 56.100 0.006 0.000 0.959 136 R CB -0.332 29.968 30.300 0.000 0.000 0.856 136 R HN 0.143 nan 8.270 nan 0.000 0.437 137 Q N 1.173 120.978 119.800 0.009 0.000 2.167 137 Q HA -0.043 4.195 4.340 -0.170 0.000 0.202 137 Q C 1.824 177.834 176.000 0.017 0.000 0.970 137 Q CA 1.364 57.174 55.803 0.012 0.000 0.855 137 Q CB -0.080 28.664 28.738 0.011 0.000 0.911 137 Q HN 0.355 nan 8.270 nan 0.000 0.438 138 I N -0.949 119.631 120.570 0.017 0.000 2.315 138 I HA -0.224 3.844 4.170 -0.170 0.000 0.248 138 I C 1.944 178.073 176.117 0.019 0.000 1.117 138 I CA 0.625 61.935 61.300 0.018 0.000 1.404 138 I CB -0.173 37.836 38.000 0.015 0.000 1.071 138 I HN 0.026 nan 8.210 nan 0.000 0.419 139 V N 0.665 120.590 119.914 0.018 0.000 2.358 139 V HA -0.318 3.701 4.120 -0.170 0.000 0.246 139 V C 2.517 178.622 176.094 0.018 0.000 1.047 139 V CA 2.182 64.493 62.300 0.018 0.000 1.035 139 V CB -0.721 31.111 31.823 0.015 0.000 0.658 139 V HN 0.507 nan 8.190 nan 0.000 0.452 140 Q N 0.152 119.961 119.800 0.016 0.000 2.077 140 Q HA -0.270 3.968 4.340 -0.170 0.000 0.206 140 Q C 2.066 178.079 176.000 0.021 0.000 0.989 140 Q CA 2.489 58.301 55.803 0.016 0.000 0.853 140 Q CB -0.549 28.197 28.738 0.014 0.000 0.907 140 Q HN 0.518 nan 8.270 nan 0.000 0.418 141 L N 0.209 121.447 121.223 0.024 0.000 2.012 141 L HA -0.149 4.089 4.340 -0.170 0.000 0.210 141 L C 2.411 179.300 176.870 0.032 0.000 1.073 141 L CA 2.442 57.300 54.840 0.030 0.000 0.748 141 L CB -0.739 41.340 42.059 0.032 0.000 0.891 141 L HN 0.583 nan 8.230 nan 0.000 0.431 142 M N -1.005 118.613 119.600 0.030 0.000 2.195 142 M HA -0.267 4.111 4.480 -0.170 0.000 0.260 142 M C 2.219 178.538 176.300 0.032 0.000 1.066 142 M CA 1.735 57.055 55.300 0.034 0.000 1.089 142 M CB -0.148 32.470 32.600 0.030 0.000 1.377 142 M HN 0.259 nan 8.290 nan 0.000 0.411 143 R N -0.404 120.112 120.500 0.026 0.000 2.236 143 R HA -0.052 4.186 4.340 -0.170 0.000 0.208 143 R C 1.490 177.804 176.300 0.023 0.000 1.036 143 R CA 1.086 57.199 56.100 0.023 0.000 1.001 143 R CB 0.048 30.359 30.300 0.018 0.000 0.896 143 R HN 0.576 nan 8.270 nan 0.000 0.464 144 E N -0.484 119.732 120.200 0.026 0.000 2.290 144 E HA 0.053 4.301 4.350 -0.170 0.000 0.197 144 E C -0.012 176.607 176.600 0.032 0.000 0.948 144 E CA 0.407 56.823 56.400 0.026 0.000 0.895 144 E CB 0.644 30.359 29.700 0.025 0.000 0.865 144 E HN 0.091 nan 8.360 nan 0.000 0.486 145 E N 0.493 120.716 120.200 0.039 0.000 2.343 145 E HA 0.197 4.446 4.350 -0.170 0.000 0.270 145 E C -0.953 175.685 176.600 0.063 0.000 0.895 145 E CA -0.482 55.947 56.400 0.048 0.000 0.767 145 E CB 1.753 31.484 29.700 0.051 0.000 1.248 145 E HN -0.197 nan 8.360 nan 0.000 0.440 146 Q N 0.976 120.822 119.800 0.076 0.000 2.313 146 Q HA 0.399 4.637 4.340 -0.170 0.000 0.266 146 Q C 0.425 176.521 176.000 0.159 0.000 0.989 146 Q CA -0.120 55.747 55.803 0.106 0.000 0.890 146 Q CB 0.111 28.911 28.738 0.105 0.000 1.200 146 Q HN 0.513 nan 8.270 nan 0.000 0.396 147 I N -1.209 119.451 120.570 0.149 0.000 3.206 147 I HA 0.648 4.717 4.170 -0.170 0.000 0.313 147 I C -0.099 176.048 176.117 0.051 0.000 1.103 147 I CA -1.459 59.912 61.300 0.119 0.000 0.985 147 I CB 2.027 40.044 38.000 0.029 0.000 1.240 147 I HN 0.386 nan 8.210 nan 0.000 0.464 148 N N 2.637 121.142 118.700 -0.325 0.000 2.399 148 N HA 0.077 4.716 4.740 -0.170 0.000 0.259 148 N C 0.613 176.044 175.510 -0.132 0.000 1.160 148 N CA 0.128 52.894 53.050 -0.473 0.000 0.946 148 N CB 0.655 38.492 38.487 -1.083 0.000 1.156 148 N HN 0.591 nan 8.380 nan 0.000 0.489 149 Q N 1.973 121.768 119.800 -0.009 0.000 2.226 149 Q HA -0.137 4.101 4.340 -0.170 0.000 0.204 149 Q C 0.401 176.443 176.000 0.071 0.000 0.975 149 Q CA 1.181 57.007 55.803 0.038 0.000 0.866 149 Q CB 0.051 28.822 28.738 0.056 0.000 0.915 149 Q HN 0.650 nan 8.270 nan 0.000 0.440 150 D N -0.069 120.385 120.400 0.090 0.000 2.149 150 D HA -0.118 4.420 4.640 -0.170 0.000 0.198 150 D C 1.986 178.495 176.300 0.349 0.000 0.990 150 D CA 0.743 54.858 54.000 0.193 0.000 0.839 150 D CB -0.034 40.862 40.800 0.160 0.000 0.948 150 D HN 0.020 nan 8.370 nan 0.000 0.460 151 V N 0.578 120.620 119.914 0.214 0.000 2.287 151 V HA -0.228 3.790 4.120 -0.170 0.000 0.248 151 V C 2.381 178.548 176.094 0.121 0.000 1.053 151 V CA 1.200 63.532 62.300 0.053 0.000 1.027 151 V CB -0.476 31.276 31.823 -0.119 0.000 0.646 151 V HN 0.194 nan 8.190 nan 0.000 0.447 152 L N -0.262 121.014 121.223 0.089 0.000 2.046 152 L HA -0.138 4.101 4.340 -0.170 0.000 0.208 152 L C 2.150 179.084 176.870 0.107 0.000 1.077 152 L CA 1.812 56.699 54.840 0.079 0.000 0.747 152 L CB -0.501 41.590 42.059 0.052 0.000 0.896 152 L HN 0.221 nan 8.230 nan 0.000 0.432 153 I N -1.612 119.045 120.570 0.145 0.000 2.127 153 I HA -0.343 3.725 4.170 -0.170 0.000 0.241 153 I C 2.328 178.566 176.117 0.202 0.000 1.075 153 I CA 1.670 63.061 61.300 0.151 0.000 1.334 153 I CB -0.447 37.645 38.000 0.154 0.000 1.040 153 I HN 0.281 nan 8.210 nan 0.000 0.405 154 F N 1.624 121.664 119.950 0.150 0.000 2.069 154 F HA -0.258 4.167 4.527 -0.170 0.000 0.298 154 F C 2.405 178.257 175.800 0.086 0.000 1.113 154 F CA 1.646 59.745 58.000 0.165 0.000 1.214 154 F CB -0.272 38.905 39.000 0.295 0.000 0.978 154 F HN -0.106 nan 8.300 nan 0.000 0.474 155 I N 0.887 121.485 120.570 0.047 0.000 2.151 155 I HA -0.369 3.700 4.170 -0.170 0.000 0.243 155 I C 2.249 178.320 176.117 -0.076 0.000 1.080 155 I CA 1.925 63.189 61.300 -0.059 0.000 1.339 155 I CB -1.764 36.259 38.000 0.038 0.000 1.039 155 I HN 0.320 nan 8.210 nan 0.000 0.409 156 N N 1.339 120.026 118.700 -0.022 0.000 2.069 156 N HA -0.251 4.387 4.740 -0.170 0.000 0.191 156 N C 1.967 177.450 175.510 -0.045 0.000 1.031 156 N CA 1.675 54.716 53.050 -0.014 0.000 0.852 156 N CB -0.200 38.294 38.487 0.012 0.000 1.018 156 N HN 0.086 nan 8.380 nan 0.000 0.423 157 R N -0.287 120.165 120.500 -0.079 0.000 2.115 157 R HA 0.045 4.283 4.340 -0.170 0.000 0.230 157 R C 2.000 178.204 176.300 -0.160 0.000 1.111 157 R CA 0.621 56.664 56.100 -0.095 0.000 0.976 157 R CB -0.772 29.486 30.300 -0.070 0.000 0.870 157 R HN 0.361 nan 8.270 nan 0.000 0.445 158 L N 0.319 121.353 121.223 -0.315 0.000 2.083 158 L HA -0.127 4.111 4.340 -0.170 0.000 0.209 158 L C 1.936 178.732 176.870 -0.123 0.000 1.083 158 L CA 2.302 56.914 54.840 -0.380 0.000 0.752 158 L CB -0.739 40.990 42.059 -0.550 0.000 0.899 158 L HN 0.347 nan 8.230 nan 0.000 0.433 159 S N -1.877 113.847 115.700 0.039 0.000 2.423 159 S HA -0.153 4.215 4.470 -0.170 0.000 0.231 159 S C 1.678 176.387 174.600 0.181 0.000 1.014 159 S CA 1.028 59.353 58.200 0.209 0.000 0.965 159 S CB -0.655 62.643 63.200 0.163 0.000 0.785 159 S HN 0.485 nan 8.310 nan 0.000 0.495 160 D N 0.708 121.156 120.400 0.079 0.000 2.117 160 D HA -0.036 4.502 4.640 -0.170 0.000 0.198 160 D C 1.568 177.927 176.300 0.099 0.000 0.982 160 D CA 1.119 55.169 54.000 0.083 0.000 0.828 160 D CB -0.637 40.175 40.800 0.020 0.000 0.967 160 D HN 0.552 nan 8.370 nan 0.000 0.464 161 Y N 0.703 120.942 120.300 -0.100 0.000 2.102 161 Y HA -0.323 4.123 4.550 -0.174 0.000 0.280 161 Y C 1.963 177.832 175.900 -0.051 0.000 1.178 161 Y CA 1.653 59.648 58.100 -0.175 0.000 1.146 161 Y CB -0.544 37.670 38.460 -0.409 0.000 0.968 161 Y HN -0.133 nan 8.280 nan 0.000 0.504 162 F N -0.970 118.970 119.950 -0.017 0.000 2.186 162 F HA -0.135 4.302 4.527 -0.150 0.000 0.299 162 F C 2.253 177.970 175.800 -0.138 0.000 1.090 162 F CA 1.216 59.163 58.000 -0.089 0.000 1.307 162 F CB -1.429 37.638 39.000 0.112 0.000 1.019 162 F HN 0.189 nan 8.300 nan 0.000 0.489 163 F N 0.727 120.707 119.950 0.050 0.000 2.069 163 F HA -0.210 4.212 4.527 -0.175 0.000 0.298 163 F C 2.379 178.131 175.800 -0.079 0.000 1.113 163 F CA 1.657 59.654 58.000 -0.004 0.000 1.214 163 F CB -0.755 38.292 39.000 0.079 0.000 0.978 163 F HN -0.076 nan 8.300 nan 0.000 0.474 164 A N 0.444 123.291 122.820 0.044 0.000 1.865 164 A HA -0.116 4.102 4.320 -0.170 0.000 0.217 164 A C 2.421 179.921 177.584 -0.139 0.000 1.191 164 A CA 2.171 54.192 52.037 -0.027 0.000 0.623 164 A CB -1.706 17.314 19.000 0.033 0.000 0.826 164 A HN 0.547 nan 8.150 nan 0.000 0.444 165 A N -0.216 122.427 122.820 -0.295 0.000 1.908 165 A HA 0.089 4.308 4.320 -0.170 0.000 0.218 165 A C 2.522 179.969 177.584 -0.228 0.000 1.181 165 A CA 2.403 54.251 52.037 -0.315 0.000 0.627 165 A CB -1.127 17.573 19.000 -0.500 0.000 0.818 165 A HN 1.180 nan 8.150 nan 0.000 0.445 166 A N -0.152 122.491 122.820 -0.294 0.000 1.892 166 A HA -0.228 3.990 4.320 -0.170 0.000 0.218 166 A C 2.266 179.670 177.584 -0.301 0.000 1.188 166 A CA 1.725 53.522 52.037 -0.401 0.000 0.631 166 A CB -0.525 17.891 19.000 -0.974 0.000 0.822 166 A HN 0.575 nan 8.150 nan 0.000 0.447 167 R N -2.466 117.843 120.500 -0.318 0.000 2.096 167 R HA -0.135 4.103 4.340 -0.170 0.000 0.235 167 R C 2.180 178.447 176.300 -0.056 0.000 1.127 167 R CA 1.610 57.602 56.100 -0.180 0.000 0.968 167 R CB -0.502 29.660 30.300 -0.229 0.000 0.861 167 R HN 0.689 nan 8.270 nan 0.000 0.440 168 Y N 1.411 121.564 120.300 -0.246 0.000 2.200 168 Y HA -0.140 4.307 4.550 -0.171 0.000 0.290 168 Y C 2.296 178.108 175.900 -0.147 0.000 1.137 168 Y CA 0.959 58.900 58.100 -0.264 0.000 1.163 168 Y CB -0.498 37.561 38.460 -0.667 0.000 0.988 168 Y HN 0.036 nan 8.280 nan 0.000 0.518 169 A N 0.589 123.279 122.820 -0.216 0.000 1.917 169 A HA -0.269 3.949 4.320 -0.170 0.000 0.219 169 A C 2.176 179.660 177.584 -0.167 0.000 1.182 169 A CA 2.071 53.980 52.037 -0.213 0.000 0.633 169 A CB -0.881 18.045 19.000 -0.123 0.000 0.819 169 A HN 0.570 nan 8.150 nan 0.000 0.448 170 N N -1.521 117.119 118.700 -0.101 0.000 2.120 170 N HA -0.181 4.457 4.740 -0.170 0.000 0.188 170 N C 1.615 177.083 175.510 -0.069 0.000 1.024 170 N CA 1.786 54.799 53.050 -0.061 0.000 0.852 170 N CB -0.615 37.864 38.487 -0.014 0.000 1.003 170 N HN 0.704 nan 8.380 nan 0.000 0.424 171 Y N 1.590 121.779 120.300 -0.185 0.000 2.181 171 Y HA -0.084 4.364 4.550 -0.171 0.000 0.288 171 Y C 2.235 177.987 175.900 -0.247 0.000 1.146 171 Y CA 1.299 59.293 58.100 -0.177 0.000 1.164 171 Y CB -0.455 37.933 38.460 -0.121 0.000 0.982 171 Y HN -0.011 nan 8.280 nan 0.000 0.515 172 L N 0.217 121.252 121.223 -0.313 0.000 2.189 172 L HA -0.227 4.011 4.340 -0.170 0.000 0.214 172 L C 1.305 178.004 176.870 -0.285 0.000 1.097 172 L CA 1.702 56.321 54.840 -0.369 0.000 0.764 172 L CB -0.355 41.458 42.059 -0.409 0.000 0.900 172 L HN 0.369 nan 8.230 nan 0.000 0.436 173 E N -0.610 119.441 120.200 -0.248 0.000 2.569 173 E HA 0.137 4.385 4.350 -0.170 0.000 0.205 173 E C 0.505 176.968 176.600 -0.228 0.000 1.006 173 E CA 0.516 56.776 56.400 -0.234 0.000 0.985 173 E CB 0.520 30.112 29.700 -0.179 0.000 1.060 173 E HN 0.389 nan 8.360 nan 0.000 0.460 174 Q N 0.388 120.027 119.800 -0.268 0.000 2.475 174 Q HA -0.245 3.994 4.340 -0.170 0.000 0.280 174 Q C -0.056 175.856 176.000 -0.148 0.000 1.234 174 Q CA 1.815 57.479 55.803 -0.232 0.000 0.873 174 Q CB -2.767 nan 28.738 nan 0.000 1.256 174 Q HN 0.294 nan 8.270 nan 0.000 0.475 175 Q N 0.115 119.843 119.800 -0.120 0.000 2.322 175 Q HA 0.687 4.925 4.340 -0.170 0.000 0.265 175 Q C -2.793 173.187 176.000 -0.033 0.000 0.985 175 Q CA -2.174 53.588 55.803 -0.069 0.000 0.849 175 Q CB 2.077 30.779 28.738 -0.061 0.000 1.274 175 Q HN 0.421 nan 8.270 nan 0.000 0.449 176 P HA 0.120 nan 4.420 nan 0.000 0.275 176 P C -0.938 176.372 177.300 0.017 0.000 1.228 176 P CA -0.186 62.918 63.100 0.006 0.000 0.786 176 P CB 0.589 32.291 31.700 0.003 0.000 0.927 177 D N 1.118 121.537 120.400 0.031 0.000 2.424 177 D HA 0.198 4.736 4.640 -0.170 0.000 0.244 177 D C 0.649 176.971 176.300 0.037 0.000 1.134 177 D CA 0.387 54.410 54.000 0.038 0.000 0.881 177 D CB 0.380 41.207 40.800 0.045 0.000 1.191 177 D HN 0.288 nan 8.370 nan 0.000 0.445 178 M N 2.999 122.617 119.600 0.030 0.000 2.217 178 M HA 0.333 4.711 4.480 -0.170 0.000 0.352 178 M C -0.219 176.118 176.300 0.061 0.000 1.376 178 M CA 0.157 55.475 55.300 0.030 0.000 1.107 178 M CB -0.590 32.016 32.600 0.010 0.000 1.723 178 M HN 0.369 nan 8.290 nan 0.000 0.461 179 L N 3.053 124.319 121.223 0.071 0.000 2.334 179 L HA 0.555 4.793 4.340 -0.170 0.000 0.276 179 L C -0.190 176.768 176.870 0.147 0.000 1.014 179 L CA -1.102 53.809 54.840 0.118 0.000 0.815 179 L CB 1.564 43.677 42.059 0.090 0.000 1.268 179 L HN 0.818 nan 8.230 nan 0.000 0.428 180 Y N 2.650 123.013 120.300 0.105 0.000 2.569 180 Y HA 0.319 4.767 4.550 -0.170 0.000 0.332 180 Y C 0.642 176.595 175.900 0.089 0.000 1.120 180 Y CA 0.010 58.173 58.100 0.104 0.000 1.416 180 Y CB 0.232 38.797 38.460 0.174 0.000 1.210 180 Y HN 0.724 nan 8.280 nan 0.000 0.528 181 R N 0.000 120.219 120.500 -0.469 0.000 2.786 181 R HA 0.000 4.238 4.340 -0.170 0.000 0.208 181 R CA 0.000 55.903 56.100 -0.328 0.000 0.921 181 R CB 0.000 30.171 30.300 -0.215 0.000 0.687 181 R HN 0.000 nan 8.270 nan 0.000 0.535