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 2von_1_B DATA FIRST_RESID 7 DATA SEQUENCE NEKMAALEAK ICHQIEYYFG DFNLPRDKFL KEQIKLDEGW VPLEIMIKFN DATA SEQUENCE RLNRLTTDFN VIVEALSKSK AELMEISEDK TKIRRSPSKP LPEVTDEYKN DATA SEQUENCE DVKNRSVYIK GFPTDATLDD IKEWLEDKGQ VLNIQMRRTL HKAFKGSIFV DATA SEQUENCE VFDSIESAKK FVETPGQKYK ETDLLILFKD DYFAKK 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.508 175.510 -0.003 0.000 1.280 7 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 7 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 8 E N 1.484 121.683 120.200 -0.002 0.000 2.204 8 E HA -0.046 4.306 4.350 0.003 0.000 0.194 8 E C 1.241 177.839 176.600 -0.003 0.000 0.989 8 E CA 0.873 57.272 56.400 -0.002 0.000 0.824 8 E CB 0.025 29.724 29.700 -0.001 0.000 0.756 8 E HN 0.187 nan 8.360 nan 0.000 0.477 9 K N -0.045 120.353 120.400 -0.002 0.000 2.137 9 K HA -0.001 4.321 4.320 0.003 0.000 0.202 9 K C 2.089 178.687 176.600 -0.004 0.000 1.052 9 K CA 1.119 57.405 56.287 -0.002 0.000 0.961 9 K CB -0.102 32.398 32.500 0.000 0.000 0.741 9 K HN 0.085 nan 8.250 nan 0.000 0.452 10 M N 1.439 121.037 119.600 -0.004 0.000 2.117 10 M HA -0.081 4.401 4.480 0.003 0.000 0.262 10 M C 2.030 178.323 176.300 -0.012 0.000 1.065 10 M CA 1.645 56.942 55.300 -0.005 0.000 1.114 10 M CB -0.318 32.280 32.600 -0.003 0.000 1.361 10 M HN 0.099 nan 8.290 nan 0.000 0.408 11 A N 0.017 122.830 122.820 -0.013 0.000 1.883 11 A HA -0.019 4.303 4.320 0.003 0.000 0.217 11 A C 2.409 179.975 177.584 -0.029 0.000 1.186 11 A CA 2.300 54.325 52.037 -0.020 0.000 0.624 11 A CB -1.583 17.409 19.000 -0.014 0.000 0.822 11 A HN 0.691 nan 8.150 nan 0.000 0.444 12 A N -0.753 122.055 122.820 -0.021 0.000 1.972 12 A HA -0.026 4.296 4.320 0.003 0.000 0.219 12 A C 2.200 179.765 177.584 -0.031 0.000 1.169 12 A CA 1.473 53.497 52.037 -0.022 0.000 0.635 12 A CB -0.497 18.498 19.000 -0.008 0.000 0.810 12 A HN 0.559 nan 8.150 nan 0.000 0.446 13 L N -0.756 120.452 121.223 -0.024 0.000 2.023 13 L HA -0.144 4.198 4.340 0.003 0.000 0.205 13 L C 2.538 179.384 176.870 -0.039 0.000 1.073 13 L CA 1.696 56.523 54.840 -0.021 0.000 0.745 13 L CB -0.391 41.664 42.059 -0.008 0.000 0.900 13 L HN 0.473 nan 8.230 nan 0.000 0.435 14 E N -0.133 120.042 120.200 -0.042 0.000 2.118 14 E HA -0.255 4.097 4.350 0.003 0.000 0.195 14 E C 2.083 178.614 176.600 -0.115 0.000 0.992 14 E CA 1.174 57.541 56.400 -0.056 0.000 0.804 14 E CB -0.169 29.506 29.700 -0.042 0.000 0.741 14 E HN 0.621 nan 8.360 nan 0.000 0.458 15 A N 1.397 124.124 122.820 -0.154 0.000 1.930 15 A HA -0.180 4.142 4.320 0.003 0.000 0.217 15 A C 2.319 179.634 177.584 -0.448 0.000 1.175 15 A CA 2.121 53.965 52.037 -0.321 0.000 0.627 15 A CB -0.711 18.142 19.000 -0.246 0.000 0.815 15 A HN 0.253 nan 8.150 nan 0.000 0.443 16 K N 0.081 120.361 120.400 -0.199 0.000 2.097 16 K HA 0.093 4.415 4.320 0.003 0.000 0.205 16 K C 1.811 178.369 176.600 -0.071 0.000 1.050 16 K CA 1.419 57.648 56.287 -0.097 0.000 0.938 16 K CB -0.927 31.555 32.500 -0.029 0.000 0.718 16 K HN 0.560 nan 8.250 nan 0.000 0.442 17 I N 0.315 120.844 120.570 -0.069 0.000 2.202 17 I HA -0.296 3.876 4.170 0.003 0.000 0.242 17 I C 2.611 178.709 176.117 -0.032 0.000 1.091 17 I CA 1.037 62.322 61.300 -0.025 0.000 1.368 17 I CB -0.249 37.746 38.000 -0.008 0.000 1.058 17 I HN 0.405 nan 8.210 nan 0.000 0.410 18 C N 0.101 119.349 119.300 -0.086 0.000 2.413 18 C HA -0.213 4.249 4.460 0.003 0.000 0.276 18 C C 2.687 177.702 174.990 0.042 0.000 1.236 18 C CA 1.087 60.073 59.018 -0.052 0.000 1.735 18 C CB -1.568 26.109 27.740 -0.105 0.000 2.031 18 C HN 0.506 nan 8.230 nan 0.000 0.474 19 H N -0.597 118.466 119.070 -0.011 0.000 2.352 19 H HA -0.209 4.349 4.556 0.003 0.000 0.299 19 H C 2.356 177.661 175.328 -0.037 0.000 1.097 19 H CA 1.618 57.658 56.048 -0.014 0.000 1.311 19 H CB -0.082 29.665 29.762 -0.026 0.000 1.377 19 H HN 0.385 nan 8.280 nan 0.000 0.504 20 Q N 1.134 120.953 119.800 0.033 0.000 2.046 20 Q HA -0.081 4.261 4.340 0.003 0.000 0.200 20 Q C 2.172 177.978 176.000 -0.323 0.000 0.975 20 Q CA 1.271 56.974 55.803 -0.167 0.000 0.836 20 Q CB -0.165 28.483 28.738 -0.150 0.000 0.896 20 Q HN 0.501 nan 8.270 nan 0.000 0.428 21 I N 0.108 120.633 120.570 -0.076 0.000 2.252 21 I HA -0.237 3.935 4.170 0.003 0.000 0.245 21 I C 1.958 178.204 176.117 0.216 0.000 1.102 21 I CA 1.325 62.697 61.300 0.119 0.000 1.385 21 I CB -0.243 37.838 38.000 0.135 0.000 1.064 21 I HN 0.282 nan 8.210 nan 0.000 0.414 22 E N -0.124 120.156 120.200 0.132 0.000 2.204 22 E HA -0.263 4.089 4.350 0.003 0.000 0.195 22 E C 1.911 178.606 176.600 0.159 0.000 0.990 22 E CA 1.113 57.603 56.400 0.149 0.000 0.821 22 E CB -0.101 29.673 29.700 0.123 0.000 0.750 22 E HN 0.499 nan 8.360 nan 0.000 0.477 23 Y N -0.254 120.054 120.300 0.013 0.000 2.184 23 Y HA -0.223 4.329 4.550 0.003 0.000 0.290 23 Y C 1.568 177.545 175.900 0.129 0.000 1.129 23 Y CA 1.503 59.609 58.100 0.010 0.000 1.144 23 Y CB -0.349 38.044 38.460 -0.113 0.000 0.995 23 Y HN 0.089 nan 8.280 nan 0.000 0.513 24 Y N -1.432 118.956 120.300 0.145 0.000 2.114 24 Y HA -0.300 4.252 4.550 0.003 0.000 0.282 24 Y C 1.638 177.435 175.900 -0.171 0.000 1.165 24 Y CA 1.136 59.245 58.100 0.014 0.000 1.148 24 Y CB -0.490 38.002 38.460 0.053 0.000 0.972 24 Y HN 0.061 nan 8.280 nan 0.000 0.504 25 F N -0.077 119.943 119.950 0.116 0.000 2.732 25 F HA 0.226 4.755 4.527 0.003 0.000 0.303 25 F C 1.465 177.254 175.800 -0.019 0.000 1.110 25 F CA -0.266 57.756 58.000 0.036 0.000 1.355 25 F CB -0.461 38.552 39.000 0.022 0.000 1.081 25 F HN -0.171 nan 8.300 nan 0.000 0.565 26 G N -0.299 108.541 108.800 0.067 0.000 2.616 26 G HA2 0.033 3.995 3.960 0.003 0.000 0.268 26 G HA3 0.033 3.995 3.960 0.003 0.000 0.268 26 G C 0.421 175.333 174.900 0.020 0.000 1.213 26 G CA -0.354 44.764 45.100 0.028 0.000 0.926 26 G HN 0.037 nan 8.290 nan 0.000 0.523 27 D N -0.590 119.851 120.400 0.069 0.000 2.182 27 D HA -0.139 4.503 4.640 0.003 0.000 0.201 27 D C 1.777 178.139 176.300 0.103 0.000 0.986 27 D CA 0.982 55.038 54.000 0.093 0.000 0.847 27 D CB -0.083 40.818 40.800 0.168 0.000 0.942 27 D HN 0.299 nan 8.370 nan 0.000 0.467 28 F N 0.722 120.668 119.950 -0.006 0.000 2.118 28 F HA -0.054 4.475 4.527 0.003 0.000 0.293 28 F C 2.143 177.911 175.800 -0.053 0.000 1.102 28 F CA 1.108 59.110 58.000 0.004 0.000 1.247 28 F CB -0.139 38.877 39.000 0.028 0.000 1.017 28 F HN -0.171 nan 8.300 nan 0.000 0.475 29 N N 0.201 118.897 118.700 -0.006 0.000 2.109 29 N HA -0.180 4.562 4.740 0.003 0.000 0.188 29 N C 1.857 177.315 175.510 -0.086 0.000 1.034 29 N CA 1.357 54.356 53.050 -0.085 0.000 0.846 29 N CB -0.497 37.780 38.487 -0.350 0.000 1.010 29 N HN 0.243 nan 8.380 nan 0.000 0.425 30 L N 1.217 122.384 121.223 -0.094 0.000 2.021 30 L HA -0.095 4.247 4.340 0.003 0.000 0.215 30 L C -1.049 175.776 176.870 -0.075 0.000 1.074 30 L CA 2.069 56.862 54.840 -0.078 0.000 0.760 30 L CB -1.531 40.497 42.059 -0.052 0.000 0.889 30 L HN 0.232 nan 8.230 nan 0.000 0.433 31 P HA -0.137 nan 4.420 nan 0.000 0.222 31 P C 0.662 177.910 177.300 -0.087 0.000 1.147 31 P CA 1.426 64.470 63.100 -0.093 0.000 0.790 31 P CB -0.012 31.619 31.700 -0.114 0.000 0.780 32 R N -2.214 118.231 120.500 -0.091 0.000 2.472 32 R HA 0.210 4.552 4.340 0.003 0.000 0.279 32 R C 0.146 176.436 176.300 -0.016 0.000 0.953 32 R CA 0.105 56.170 56.100 -0.059 0.000 1.088 32 R CB -1.053 29.200 30.300 -0.078 0.000 1.197 32 R HN -0.122 nan 8.270 nan 0.000 0.536 33 D N 2.276 122.665 120.400 -0.017 0.000 2.479 33 D HA 0.047 4.689 4.640 0.003 0.000 0.218 33 D C 0.447 176.751 176.300 0.008 0.000 1.131 33 D CA -0.160 53.846 54.000 0.010 0.000 0.916 33 D CB 0.927 41.733 40.800 0.010 0.000 1.022 33 D HN 0.151 nan 8.370 nan 0.000 0.515 34 K N 3.485 123.899 120.400 0.023 0.000 2.032 34 K HA -0.213 4.109 4.320 0.003 0.000 0.209 34 K C 1.862 178.480 176.600 0.031 0.000 1.048 34 K CA 0.890 57.188 56.287 0.019 0.000 0.927 34 K CB -1.008 31.510 32.500 0.029 0.000 0.712 34 K HN 0.417 nan 8.250 nan 0.000 0.441 35 F N 1.988 121.893 119.950 -0.075 0.000 2.102 35 F HA -0.077 4.452 4.527 0.003 0.000 0.298 35 F C 2.295 178.059 175.800 -0.061 0.000 1.105 35 F CA 1.063 59.014 58.000 -0.082 0.000 1.239 35 F CB -0.256 38.658 39.000 -0.144 0.000 0.991 35 F HN -0.066 nan 8.300 nan 0.000 0.474 36 L N 0.188 121.429 121.223 0.030 0.000 2.017 36 L HA -0.251 4.091 4.340 0.003 0.000 0.208 36 L C 2.403 179.183 176.870 -0.150 0.000 1.073 36 L CA 1.740 56.536 54.840 -0.073 0.000 0.745 36 L CB -0.495 41.523 42.059 -0.069 0.000 0.894 36 L HN 0.145 nan 8.230 nan 0.000 0.432 37 K N -0.540 119.795 120.400 -0.109 0.000 2.152 37 K HA -0.184 4.138 4.320 0.003 0.000 0.206 37 K C 1.977 178.507 176.600 -0.116 0.000 1.048 37 K CA 1.190 57.421 56.287 -0.094 0.000 0.933 37 K CB 0.018 32.477 32.500 -0.068 0.000 0.721 37 K HN 0.314 nan 8.250 nan 0.000 0.447 38 E N 0.640 120.740 120.200 -0.167 0.000 2.031 38 E HA -0.185 4.168 4.350 0.003 0.000 0.193 38 E C 2.089 178.567 176.600 -0.204 0.000 0.994 38 E CA 1.055 57.344 56.400 -0.184 0.000 0.800 38 E CB -0.064 29.491 29.700 -0.241 0.000 0.752 38 E HN 0.321 nan 8.360 nan 0.000 0.447 39 Q N 0.466 120.079 119.800 -0.312 0.000 2.135 39 Q HA -0.097 4.245 4.340 0.003 0.000 0.204 39 Q C 2.369 178.317 176.000 -0.086 0.000 0.981 39 Q CA 0.851 56.516 55.803 -0.230 0.000 0.856 39 Q CB -0.447 28.126 28.738 -0.275 0.000 0.902 39 Q HN 0.402 nan 8.270 nan 0.000 0.425 40 I N 0.621 121.149 120.570 -0.070 0.000 2.567 40 I HA -0.231 3.941 4.170 0.003 0.000 0.257 40 I C 1.747 177.847 176.117 -0.028 0.000 1.184 40 I CA 1.030 62.318 61.300 -0.020 0.000 1.451 40 I CB -0.065 37.925 38.000 -0.016 0.000 1.089 40 I HN 0.143 nan 8.210 nan 0.000 0.441 41 K N 0.307 120.680 120.400 -0.044 0.000 2.426 41 K HA 0.085 4.407 4.320 0.003 0.000 0.193 41 K C 1.819 178.409 176.600 -0.017 0.000 1.028 41 K CA 0.435 56.702 56.287 -0.033 0.000 1.047 41 K CB 0.261 32.736 32.500 -0.042 0.000 0.821 41 K HN 0.328 nan 8.250 nan 0.000 0.513 42 L N 0.230 121.446 121.223 -0.011 0.000 2.095 42 L HA -0.049 4.293 4.340 0.003 0.000 0.204 42 L C 0.776 177.672 176.870 0.043 0.000 1.080 42 L CA 0.919 55.763 54.840 0.008 0.000 0.759 42 L CB 0.071 42.131 42.059 0.002 0.000 0.914 42 L HN 0.094 nan 8.230 nan 0.000 0.439 43 D N -0.032 120.416 120.400 0.080 0.000 2.656 43 D HA 0.084 4.726 4.640 0.003 0.000 0.303 43 D C -0.291 176.130 176.300 0.201 0.000 1.199 43 D CA -0.171 53.920 54.000 0.150 0.000 0.797 43 D CB 0.147 41.062 40.800 0.192 0.000 1.170 43 D HN 0.037 nan 8.370 nan 0.000 0.509 44 E N 0.411 120.660 120.200 0.083 0.000 2.539 44 E HA -0.247 4.105 4.350 0.003 0.000 0.253 44 E C 1.049 177.534 176.600 -0.191 0.000 1.145 44 E CA 1.161 57.555 56.400 -0.011 0.000 0.738 44 E CB -1.710 28.032 29.700 0.069 0.000 1.308 44 E HN 0.826 nan 8.360 nan 0.000 0.409 45 G N -1.305 107.428 108.800 -0.111 0.000 2.241 45 G HA2 -0.338 3.624 3.960 0.003 0.000 0.244 45 G HA3 -0.338 3.624 3.960 0.003 0.000 0.244 45 G C 0.111 174.943 174.900 -0.113 0.000 0.998 45 G CA 0.172 45.182 45.100 -0.151 0.000 0.621 45 G HN 0.198 nan 8.290 nan 0.000 0.519 46 W N 0.256 121.565 121.300 0.016 0.000 2.210 46 W HA 0.493 5.156 4.660 0.004 0.000 0.330 46 W C 0.293 176.829 176.519 0.028 0.000 1.334 46 W CA -0.501 56.847 57.345 0.005 0.000 1.227 46 W CB 0.997 30.447 29.460 -0.017 0.000 1.178 46 W HN 0.153 nan 8.180 nan 0.000 0.560 47 V N 4.955 125.057 119.914 0.312 0.000 2.482 47 V HA 0.261 4.383 4.120 0.003 0.000 0.295 47 V C -2.082 174.095 176.094 0.139 0.000 1.026 47 V CA -2.516 59.912 62.300 0.213 0.000 0.856 47 V CB 1.642 33.624 31.823 0.265 0.000 1.001 47 V HN 0.300 nan 8.190 nan 0.000 0.424 48 P HA 0.168 nan 4.420 nan 0.000 0.267 48 P C 1.011 178.260 177.300 -0.085 0.000 1.200 48 P CA 0.093 63.181 63.100 -0.021 0.000 0.772 48 P CB 0.757 32.459 31.700 0.003 0.000 0.855 49 L N 1.515 122.559 121.223 -0.298 0.000 2.201 49 L HA -0.156 4.186 4.340 0.003 0.000 0.212 49 L C 2.139 178.824 176.870 -0.308 0.000 1.105 49 L CA 1.307 55.867 54.840 -0.468 0.000 0.775 49 L CB -0.583 40.829 42.059 -1.078 0.000 0.913 49 L HN 0.444 nan 8.230 nan 0.000 0.440 50 E N 0.238 120.324 120.200 -0.189 0.000 2.160 50 E HA -0.212 4.140 4.350 0.003 0.000 0.195 50 E C 2.188 178.893 176.600 0.175 0.000 0.991 50 E CA 1.180 57.681 56.400 0.168 0.000 0.810 50 E CB 0.032 29.837 29.700 0.175 0.000 0.742 50 E HN 0.418 nan 8.360 nan 0.000 0.466 51 I N 0.405 121.061 120.570 0.144 0.000 2.400 51 I HA -0.144 4.028 4.170 0.003 0.000 0.248 51 I C 2.224 178.534 176.117 0.322 0.000 1.109 51 I CA 0.628 62.076 61.300 0.245 0.000 1.425 51 I CB -0.847 37.312 38.000 0.265 0.000 1.094 51 I HN 0.108 nan 8.210 nan 0.000 0.425 52 M N 1.068 120.769 119.600 0.168 0.000 2.149 52 M HA -0.175 4.307 4.480 0.003 0.000 0.261 52 M C 2.262 178.675 176.300 0.188 0.000 1.064 52 M CA 1.563 56.871 55.300 0.014 0.000 1.102 52 M CB -1.353 31.200 32.600 -0.078 0.000 1.369 52 M HN 0.289 nan 8.290 nan 0.000 0.408 53 I N -1.842 118.865 120.570 0.228 0.000 3.176 53 I HA -0.109 4.063 4.170 0.003 0.000 0.275 53 I C 1.545 177.810 176.117 0.246 0.000 1.298 53 I CA 1.133 62.584 61.300 0.252 0.000 1.445 53 I CB -0.970 37.203 38.000 0.288 0.000 1.075 53 I HN 0.109 nan 8.210 nan 0.000 0.482 54 K N 0.367 120.936 120.400 0.281 0.000 2.418 54 K HA 0.114 4.436 4.320 0.003 0.000 0.195 54 K C -0.164 176.492 176.600 0.093 0.000 1.035 54 K CA 0.207 56.581 56.287 0.147 0.000 1.003 54 K CB -0.124 32.416 32.500 0.066 0.000 0.793 54 K HN 0.189 nan 8.250 nan 0.000 0.494 55 F N 2.367 122.289 119.950 -0.048 0.000 2.487 55 F HA 0.063 4.592 4.527 0.004 0.000 0.364 55 F C 1.241 177.060 175.800 0.031 0.000 1.126 55 F CA -0.420 57.523 58.000 -0.096 0.000 1.135 55 F CB -0.160 38.723 39.000 -0.196 0.000 1.127 55 F HN 0.035 nan 8.300 nan 0.000 0.559 56 N N 2.520 121.280 118.700 0.100 0.000 2.036 56 N HA -0.262 4.480 4.740 0.003 0.000 0.199 56 N C 1.863 177.466 175.510 0.154 0.000 1.036 56 N CA 1.747 54.855 53.050 0.096 0.000 0.870 56 N CB -0.079 38.424 38.487 0.028 0.000 1.055 56 N HN 0.527 nan 8.380 nan 0.000 0.436 57 R N 0.154 120.786 120.500 0.220 0.000 2.096 57 R HA -0.110 4.232 4.340 0.003 0.000 0.235 57 R C 2.207 178.628 176.300 0.202 0.000 1.127 57 R CA 0.866 57.081 56.100 0.191 0.000 0.968 57 R CB -0.405 30.009 30.300 0.189 0.000 0.861 57 R HN 0.247 nan 8.270 nan 0.000 0.440 58 L N 1.567 122.983 121.223 0.322 0.000 2.072 58 L HA -0.132 4.210 4.340 0.003 0.000 0.205 58 L C 1.953 178.934 176.870 0.184 0.000 1.079 58 L CA 1.746 56.740 54.840 0.257 0.000 0.752 58 L CB -0.835 41.437 42.059 0.355 0.000 0.906 58 L HN 0.134 nan 8.230 nan 0.000 0.436 59 N N 0.429 119.245 118.700 0.192 0.000 2.137 59 N HA -0.249 4.493 4.740 0.003 0.000 0.190 59 N C 1.904 177.472 175.510 0.098 0.000 1.017 59 N CA 1.597 54.731 53.050 0.140 0.000 0.859 59 N CB -0.057 38.506 38.487 0.127 0.000 1.002 59 N HN 0.471 nan 8.380 nan 0.000 0.428 60 R N 0.082 120.635 120.500 0.089 0.000 2.189 60 R HA 0.019 4.361 4.340 0.003 0.000 0.223 60 R C 2.271 178.602 176.300 0.052 0.000 1.092 60 R CA 0.503 56.639 56.100 0.059 0.000 0.989 60 R CB -0.048 30.281 30.300 0.048 0.000 0.876 60 R HN 0.315 nan 8.270 nan 0.000 0.457 61 L N -0.742 120.519 121.223 0.064 0.000 2.049 61 L HA 0.030 4.372 4.340 0.003 0.000 0.203 61 L C 1.221 178.120 176.870 0.050 0.000 1.074 61 L CA 0.940 55.809 54.840 0.049 0.000 0.749 61 L CB 0.001 42.090 42.059 0.050 0.000 0.907 61 L HN 0.104 nan 8.230 nan 0.000 0.439 62 T N -3.437 111.159 114.554 0.068 0.000 2.775 62 T HA 0.187 4.539 4.350 0.003 0.000 0.320 62 T C -0.153 174.604 174.700 0.095 0.000 1.597 62 T CA -0.380 61.761 62.100 0.067 0.000 1.022 62 T CB 1.861 70.765 68.868 0.060 0.000 1.485 62 T HN -0.143 nan 8.240 nan 0.000 0.494 63 T N 0.892 115.496 114.554 0.083 0.000 3.004 63 T HA 0.265 4.617 4.350 0.003 0.000 0.266 63 T C -0.192 174.567 174.700 0.099 0.000 0.986 63 T CA -0.164 61.999 62.100 0.105 0.000 0.902 63 T CB -0.023 68.877 68.868 0.055 0.000 1.118 63 T HN 0.566 nan 8.240 nan 0.000 0.522 64 D N 1.168 121.611 120.400 0.071 0.000 2.339 64 D HA 0.036 4.678 4.640 0.003 0.000 0.256 64 D C 0.684 177.111 176.300 0.212 0.000 1.214 64 D CA -0.157 53.870 54.000 0.045 0.000 0.877 64 D CB 0.430 41.242 40.800 0.020 0.000 1.111 64 D HN 0.036 nan 8.370 nan 0.000 0.478 65 F N 3.370 123.332 119.950 0.021 0.000 2.046 65 F HA -0.224 4.305 4.527 0.004 0.000 0.297 65 F C 2.212 178.019 175.800 0.011 0.000 1.123 65 F CA 0.800 58.811 58.000 0.019 0.000 1.199 65 F CB -1.196 37.813 39.000 0.015 0.000 0.972 65 F HN 0.450 nan 8.300 nan 0.000 0.474 66 N N 0.530 119.359 118.700 0.215 0.000 2.094 66 N HA -0.153 4.589 4.740 0.003 0.000 0.191 66 N C 2.111 177.669 175.510 0.079 0.000 1.023 66 N CA 1.427 54.544 53.050 0.112 0.000 0.857 66 N CB -0.868 37.661 38.487 0.070 0.000 1.013 66 N HN 0.140 nan 8.380 nan 0.000 0.426 67 V N 1.681 121.641 119.914 0.078 0.000 2.427 67 V HA -0.139 3.983 4.120 0.003 0.000 0.248 67 V C 2.293 178.420 176.094 0.054 0.000 1.051 67 V CA 1.045 63.377 62.300 0.054 0.000 1.048 67 V CB -0.351 31.500 31.823 0.047 0.000 0.666 67 V HN 0.220 nan 8.190 nan 0.000 0.456 68 I N -0.450 120.170 120.570 0.083 0.000 2.202 68 I HA -0.193 3.979 4.170 0.003 0.000 0.242 68 I C 2.378 178.516 176.117 0.034 0.000 1.091 68 I CA 1.223 62.562 61.300 0.064 0.000 1.368 68 I CB -0.370 37.684 38.000 0.090 0.000 1.058 68 I HN 0.136 nan 8.210 nan 0.000 0.410 69 V N 1.152 121.090 119.914 0.039 0.000 2.343 69 V HA -0.291 3.831 4.120 0.003 0.000 0.247 69 V C 3.010 179.112 176.094 0.013 0.000 1.051 69 V CA 2.441 64.751 62.300 0.018 0.000 1.036 69 V CB -1.274 30.562 31.823 0.022 0.000 0.654 69 V HN 0.614 nan 8.190 nan 0.000 0.451 70 E N 0.213 120.424 120.200 0.019 0.000 2.051 70 E HA -0.237 4.115 4.350 0.003 0.000 0.192 70 E C 2.273 178.874 176.600 0.000 0.000 0.991 70 E CA 1.887 58.293 56.400 0.010 0.000 0.799 70 E CB -1.007 28.700 29.700 0.013 0.000 0.748 70 E HN 0.696 nan 8.360 nan 0.000 0.449 71 A N 0.571 123.390 122.820 -0.001 0.000 1.873 71 A HA -0.070 4.252 4.320 0.003 0.000 0.218 71 A C 2.546 180.118 177.584 -0.021 0.000 1.193 71 A CA 1.748 53.775 52.037 -0.016 0.000 0.629 71 A CB -0.556 18.433 19.000 -0.018 0.000 0.826 71 A HN 0.485 nan 8.150 nan 0.000 0.447 72 L N 0.452 121.665 121.223 -0.015 0.000 2.131 72 L HA -0.161 4.182 4.340 0.003 0.000 0.210 72 L C 2.882 179.742 176.870 -0.016 0.000 1.092 72 L CA 1.520 56.348 54.840 -0.020 0.000 0.759 72 L CB -0.504 41.540 42.059 -0.025 0.000 0.903 72 L HN 0.648 nan 8.230 nan 0.000 0.435 73 S N -1.015 114.679 115.700 -0.009 0.000 2.507 73 S HA -0.100 4.372 4.470 0.003 0.000 0.235 73 S C 1.637 176.233 174.600 -0.005 0.000 0.988 73 S CA 0.595 58.792 58.200 -0.005 0.000 0.944 73 S CB -0.053 63.147 63.200 -0.001 0.000 0.762 73 S HN 0.247 nan 8.310 nan 0.000 0.526 74 K N 1.176 121.570 120.400 -0.009 0.000 2.387 74 K HA 0.393 4.715 4.320 0.003 0.000 0.203 74 K C 0.543 177.136 176.600 -0.012 0.000 1.030 74 K CA 0.284 56.565 56.287 -0.010 0.000 1.099 74 K CB 0.506 32.998 32.500 -0.012 0.000 0.863 74 K HN 0.522 nan 8.250 nan 0.000 0.529 75 S N 1.113 116.805 115.700 -0.012 0.000 2.562 75 S HA 0.112 4.584 4.470 0.003 0.000 0.281 75 S C 1.028 175.632 174.600 0.007 0.000 1.333 75 S CA -0.065 58.131 58.200 -0.007 0.000 1.052 75 S CB 0.725 63.922 63.200 -0.005 0.000 0.884 75 S HN 0.386 nan 8.310 nan 0.000 0.506 76 K N 3.312 123.724 120.400 0.021 0.000 2.186 76 K HA 0.081 4.403 4.320 0.003 0.000 0.202 76 K C 2.324 178.941 176.600 0.030 0.000 1.052 76 K CA 0.944 57.246 56.287 0.026 0.000 0.965 76 K CB -0.286 32.235 32.500 0.036 0.000 0.746 76 K HN 0.712 nan 8.250 nan 0.000 0.457 77 A N 1.669 124.515 122.820 0.042 0.000 1.908 77 A HA -0.182 4.140 4.320 0.003 0.000 0.218 77 A C 1.250 178.846 177.584 0.020 0.000 1.181 77 A CA 2.320 54.381 52.037 0.040 0.000 0.627 77 A CB -0.855 18.180 19.000 0.059 0.000 0.818 77 A HN 0.464 nan 8.150 nan 0.000 0.445 78 E N -2.360 117.846 120.200 0.009 0.000 2.513 78 E HA -0.233 4.119 4.350 0.003 0.000 0.257 78 E C 0.706 177.296 176.600 -0.018 0.000 1.098 78 E CA 1.183 57.580 56.400 -0.006 0.000 0.752 78 E CB -2.720 26.979 29.700 -0.002 0.000 1.324 78 E HN 1.328 nan 8.360 nan 0.000 0.403 79 L N -0.965 120.245 121.223 -0.021 0.000 2.202 79 L HA 0.349 4.691 4.340 0.003 0.000 0.205 79 L C 1.287 178.101 176.870 -0.093 0.000 1.083 79 L CA 1.182 56.000 54.840 -0.036 0.000 0.790 79 L CB 0.217 42.272 42.059 -0.007 0.000 0.942 79 L HN 0.577 nan 8.230 nan 0.000 0.452 80 M N 0.608 120.138 119.600 -0.117 0.000 2.314 80 M HA 0.296 4.778 4.480 0.003 0.000 0.342 80 M C -0.168 176.056 176.300 -0.127 0.000 1.171 80 M CA 0.070 55.254 55.300 -0.194 0.000 1.098 80 M CB 0.893 33.354 32.600 -0.231 0.000 1.559 80 M HN 0.124 nan 8.290 nan 0.000 0.459 81 E N 1.969 122.084 120.200 -0.142 0.000 2.195 81 E HA 0.628 4.981 4.350 0.003 0.000 0.271 81 E C -1.546 175.127 176.600 0.121 0.000 0.923 81 E CA -0.547 55.838 56.400 -0.025 0.000 0.790 81 E CB 1.649 31.303 29.700 -0.076 0.000 1.155 81 E HN 0.620 nan 8.360 nan 0.000 0.402 82 I N 3.045 123.712 120.570 0.162 0.000 2.412 82 I HA 0.187 4.359 4.170 0.003 0.000 0.296 82 I C 0.399 176.603 176.117 0.145 0.000 0.987 82 I CA -0.765 60.628 61.300 0.155 0.000 1.180 82 I CB 1.840 39.865 38.000 0.043 0.000 1.340 82 I HN 0.539 nan 8.210 nan 0.000 0.455 83 S N 4.384 120.043 115.700 -0.069 0.000 2.584 83 S HA 0.143 4.615 4.470 0.003 0.000 0.270 83 S C 0.954 175.428 174.600 -0.211 0.000 1.346 83 S CA -0.501 57.439 58.200 -0.435 0.000 1.018 83 S CB 1.202 63.917 63.200 -0.808 0.000 0.899 83 S HN 0.592 nan 8.310 nan 0.000 0.542 84 E N 1.746 121.823 120.200 -0.205 0.000 2.058 84 E HA -0.197 4.155 4.350 0.003 0.000 0.194 84 E C 1.549 178.083 176.600 -0.110 0.000 0.997 84 E CA 1.978 58.308 56.400 -0.116 0.000 0.801 84 E CB -0.689 28.950 29.700 -0.101 0.000 0.746 84 E HN 0.996 nan 8.360 nan 0.000 0.450 85 D N 0.165 120.476 120.400 -0.148 0.000 2.348 85 D HA -0.108 4.534 4.640 0.003 0.000 0.216 85 D C 0.169 176.412 176.300 -0.095 0.000 0.970 85 D CA 0.447 54.380 54.000 -0.110 0.000 0.889 85 D CB -0.272 40.454 40.800 -0.123 0.000 0.912 85 D HN 0.056 nan 8.370 nan 0.000 0.524 86 K N -1.443 118.885 120.400 -0.120 0.000 3.160 86 K HA -0.191 4.131 4.320 0.003 0.000 0.280 86 K C 0.669 177.206 176.600 -0.105 0.000 1.154 86 K CA 1.180 57.413 56.287 -0.090 0.000 0.822 86 K CB -2.552 29.925 32.500 -0.038 0.000 1.239 86 K HN 0.559 nan 8.250 nan 0.000 0.489 87 T N -1.938 112.526 114.554 -0.151 0.000 3.040 87 T HA 0.078 4.430 4.350 0.003 0.000 0.250 87 T C 0.384 174.959 174.700 -0.208 0.000 1.058 87 T CA 0.187 62.184 62.100 -0.173 0.000 0.988 87 T CB 0.050 68.843 68.868 -0.125 0.000 0.993 87 T HN 0.433 nan 8.240 nan 0.000 0.519 88 K N 1.092 121.385 120.400 -0.179 0.000 2.533 88 K HA 0.754 5.076 4.320 0.003 0.000 0.272 88 K C -1.164 175.498 176.600 0.103 0.000 0.985 88 K CA -1.330 54.919 56.287 -0.065 0.000 0.876 88 K CB 2.132 34.601 32.500 -0.051 0.000 1.452 88 K HN 0.303 nan 8.250 nan 0.000 0.439 89 I N -2.229 118.482 120.570 0.235 0.000 3.074 89 I HA 0.709 4.881 4.170 0.003 0.000 0.310 89 I C -1.254 174.931 176.117 0.112 0.000 1.153 89 I CA -1.266 60.169 61.300 0.225 0.000 0.993 89 I CB 2.533 40.507 38.000 -0.045 0.000 1.237 89 I HN 0.943 nan 8.210 nan 0.000 0.443 90 R N 1.973 122.330 120.500 -0.238 0.000 2.712 90 R HA 0.484 4.826 4.340 0.003 0.000 0.272 90 R C -1.515 174.464 176.300 -0.536 0.000 1.032 90 R CA -1.065 54.753 56.100 -0.470 0.000 0.874 90 R CB 1.463 31.309 30.300 -0.756 0.000 1.256 90 R HN 0.844 nan 8.270 nan 0.000 0.468 91 R N 1.249 121.506 120.500 -0.405 0.000 2.543 91 R HA 0.126 4.468 4.340 0.003 0.000 0.277 91 R C -0.360 175.795 176.300 -0.242 0.000 1.074 91 R CA -0.016 55.927 56.100 -0.262 0.000 1.076 91 R CB 1.051 31.334 30.300 -0.028 0.000 0.993 91 R HN 0.661 nan 8.270 nan 0.000 0.459 92 S N 4.683 120.271 115.700 -0.187 0.000 2.546 92 S HA 0.078 4.550 4.470 0.003 0.000 0.290 92 S C -1.393 173.126 174.600 -0.134 0.000 1.290 92 S CA -1.339 56.764 58.200 -0.161 0.000 1.069 92 S CB 0.845 63.984 63.200 -0.101 0.000 0.846 92 S HN 0.624 nan 8.310 nan 0.000 0.495 93 P HA 0.008 nan 4.420 nan 0.000 0.230 93 P C 0.756 178.013 177.300 -0.071 0.000 1.158 93 P CA 0.579 63.612 63.100 -0.111 0.000 0.769 93 P CB 0.022 31.652 31.700 -0.116 0.000 0.807 94 S N -0.581 115.081 115.700 -0.063 0.000 2.603 94 S HA 0.068 4.540 4.470 0.003 0.000 0.220 94 S C 0.931 175.510 174.600 -0.034 0.000 0.967 94 S CA 0.507 58.682 58.200 -0.041 0.000 0.920 94 S CB -0.143 63.037 63.200 -0.032 0.000 0.773 94 S HN 0.088 nan 8.310 nan 0.000 0.529 95 K N 2.559 122.934 120.400 -0.041 0.000 2.800 95 K HA 0.286 4.608 4.320 0.003 0.000 0.185 95 K C -2.947 173.635 176.600 -0.030 0.000 1.082 95 K CA -1.852 54.419 56.287 -0.028 0.000 0.978 95 K CB 0.959 33.445 32.500 -0.024 0.000 1.364 95 K HN 0.215 nan 8.250 nan 0.000 0.592 96 P HA 0.108 nan 4.420 nan 0.000 0.272 96 P C 0.244 177.520 177.300 -0.039 0.000 1.223 96 P CA -0.414 62.662 63.100 -0.040 0.000 0.784 96 P CB 1.091 32.766 31.700 -0.043 0.000 0.923 97 L N 3.421 124.615 121.223 -0.049 0.000 2.485 97 L HA 0.148 4.490 4.340 0.003 0.000 0.275 97 L C -1.199 175.606 176.870 -0.108 0.000 1.207 97 L CA -1.440 53.360 54.840 -0.067 0.000 0.855 97 L CB -0.474 41.539 42.059 -0.077 0.000 1.114 97 L HN 0.359 nan 8.230 nan 0.000 0.485 98 P HA 0.030 nan 4.420 nan 0.000 0.271 98 P C -0.778 176.317 177.300 -0.342 0.000 1.218 98 P CA -0.452 62.511 63.100 -0.229 0.000 0.780 98 P CB 0.715 32.256 31.700 -0.264 0.000 0.901 99 E N 1.199 121.246 120.200 -0.255 0.000 2.344 99 E HA 0.138 4.490 4.350 0.003 0.000 0.270 99 E C -0.569 175.830 176.600 -0.334 0.000 1.021 99 E CA -0.526 55.741 56.400 -0.222 0.000 0.887 99 E CB 0.498 30.128 29.700 -0.116 0.000 0.997 99 E HN 0.141 nan 8.360 nan 0.000 0.429 100 V N 6.377 126.119 119.914 -0.287 0.000 2.276 100 V HA 0.061 4.183 4.120 0.003 0.000 0.249 100 V C 0.646 176.718 176.094 -0.038 0.000 1.160 100 V CA -0.151 62.014 62.300 -0.225 0.000 1.042 100 V CB -0.346 31.392 31.823 -0.141 0.000 1.224 100 V HN 0.749 nan 8.190 nan 0.000 0.496 101 T N -0.410 114.165 114.554 0.035 0.000 2.849 101 T HA 0.269 4.621 4.350 0.003 0.000 0.276 101 T C 0.872 175.630 174.700 0.096 0.000 0.971 101 T CA -0.677 61.457 62.100 0.057 0.000 0.949 101 T CB 1.299 70.201 68.868 0.057 0.000 1.093 101 T HN 0.383 nan 8.240 nan 0.000 0.545 102 D N -0.008 120.430 120.400 0.063 0.000 2.144 102 D HA -0.090 4.552 4.640 0.003 0.000 0.199 102 D C 1.909 178.249 176.300 0.067 0.000 0.984 102 D CA 1.362 55.395 54.000 0.055 0.000 0.834 102 D CB -0.217 40.602 40.800 0.032 0.000 0.955 102 D HN 0.794 nan 8.370 nan 0.000 0.465 103 E N 0.358 120.602 120.200 0.074 0.000 2.051 103 E HA -0.222 4.130 4.350 0.003 0.000 0.192 103 E C 2.117 178.772 176.600 0.093 0.000 0.991 103 E CA 0.991 57.432 56.400 0.069 0.000 0.799 103 E CB -0.723 29.017 29.700 0.066 0.000 0.748 103 E HN 0.378 nan 8.360 nan 0.000 0.449 104 Y N 1.231 121.540 120.300 0.015 0.000 2.128 104 Y HA -0.182 4.369 4.550 0.002 0.000 0.284 104 Y C 1.914 177.831 175.900 0.029 0.000 1.154 104 Y CA 2.418 60.531 58.100 0.022 0.000 1.149 104 Y CB -0.040 38.428 38.460 0.013 0.000 0.976 104 Y HN -0.003 nan 8.280 nan 0.000 0.505 105 K N -0.063 120.430 120.400 0.155 0.000 2.057 105 K HA -0.215 4.107 4.320 0.003 0.000 0.206 105 K C 2.116 178.720 176.600 0.007 0.000 1.050 105 K CA 1.272 57.603 56.287 0.074 0.000 0.935 105 K CB -0.434 32.125 32.500 0.099 0.000 0.715 105 K HN 0.432 nan 8.250 nan 0.000 0.439 106 N N 1.757 120.465 118.700 0.014 0.000 2.149 106 N HA -0.222 4.520 4.740 0.003 0.000 0.188 106 N C 1.518 177.014 175.510 -0.023 0.000 1.019 106 N CA 1.764 54.815 53.050 0.002 0.000 0.857 106 N CB -0.053 38.438 38.487 0.006 0.000 0.997 106 N HN 0.151 nan 8.380 nan 0.000 0.426 107 D N -0.130 120.235 120.400 -0.057 0.000 2.144 107 D HA -0.079 4.563 4.640 0.003 0.000 0.200 107 D C 2.077 178.328 176.300 -0.082 0.000 0.978 107 D CA 0.867 54.820 54.000 -0.079 0.000 0.833 107 D CB 0.175 40.904 40.800 -0.118 0.000 0.961 107 D HN 0.074 nan 8.370 nan 0.000 0.470 108 V N 0.520 120.352 119.914 -0.136 0.000 2.307 108 V HA -0.215 3.907 4.120 0.003 0.000 0.245 108 V C 2.387 178.511 176.094 0.050 0.000 1.045 108 V CA 1.778 64.044 62.300 -0.055 0.000 1.024 108 V CB -0.526 31.264 31.823 -0.055 0.000 0.651 108 V HN 0.204 nan 8.190 nan 0.000 0.449 109 K N 0.349 120.778 120.400 0.048 0.000 2.063 109 K HA -0.176 4.146 4.320 0.003 0.000 0.208 109 K C 1.895 178.551 176.600 0.094 0.000 1.048 109 K CA 1.613 57.950 56.287 0.084 0.000 0.928 109 K CB -0.325 32.218 32.500 0.072 0.000 0.713 109 K HN 0.424 nan 8.250 nan 0.000 0.442 110 N N 0.671 119.398 118.700 0.045 0.000 2.550 110 N HA -0.058 4.684 4.740 0.003 0.000 0.186 110 N C 0.996 176.583 175.510 0.128 0.000 1.110 110 N CA 0.594 53.649 53.050 0.009 0.000 0.912 110 N CB 0.239 38.690 38.487 -0.059 0.000 0.968 110 N HN 0.198 nan 8.380 nan 0.000 0.448 111 R N -0.256 120.345 120.500 0.170 0.000 2.362 111 R HA 0.218 4.560 4.340 0.003 0.000 0.227 111 R C -0.109 176.378 176.300 0.312 0.000 0.905 111 R CA -0.041 56.206 56.100 0.245 0.000 1.067 111 R CB 0.619 31.012 30.300 0.155 0.000 1.078 111 R HN -0.071 nan 8.270 nan 0.000 0.516 112 S N 0.648 116.521 115.700 0.287 0.000 2.508 112 S HA 0.425 4.897 4.470 0.003 0.000 0.284 112 S C -0.308 174.484 174.600 0.321 0.000 1.192 112 S CA -0.547 57.797 58.200 0.239 0.000 1.070 112 S CB 2.424 65.704 63.200 0.132 0.000 1.004 112 S HN -0.143 nan 8.310 nan 0.000 0.493 113 V N 3.261 123.340 119.914 0.275 0.000 2.735 113 V HA 0.424 4.546 4.120 0.003 0.000 0.310 113 V C -1.190 175.100 176.094 0.327 0.000 1.061 113 V CA -0.901 61.564 62.300 0.275 0.000 0.913 113 V CB 1.710 33.727 31.823 0.323 0.000 1.005 113 V HN 0.856 nan 8.190 nan 0.000 0.428 114 Y N 4.993 125.398 120.300 0.174 0.000 2.330 114 Y HA 0.792 5.344 4.550 0.003 0.000 0.336 114 Y C -0.622 175.310 175.900 0.054 0.000 1.036 114 Y CA -1.001 57.168 58.100 0.114 0.000 1.125 114 Y CB 1.226 39.662 38.460 -0.041 0.000 1.194 114 Y HN 0.527 nan 8.280 nan 0.000 0.469 115 I N 6.025 126.169 120.570 -0.710 0.000 2.534 115 I HA 0.339 4.511 4.170 0.003 0.000 0.288 115 I C -1.145 174.536 176.117 -0.727 0.000 1.077 115 I CA -0.973 59.995 61.300 -0.553 0.000 1.051 115 I CB 2.016 40.016 38.000 -0.000 0.000 1.234 115 I HN 0.409 nan 8.210 nan 0.000 0.425 116 K N 3.393 123.383 120.400 -0.682 0.000 2.375 116 K HA 0.844 5.166 4.320 0.003 0.000 0.249 116 K C 0.155 176.510 176.600 -0.409 0.000 0.942 116 K CA 0.121 56.129 56.287 -0.464 0.000 0.806 116 K CB 1.711 34.008 32.500 -0.338 0.000 1.227 116 K HN 1.096 nan 8.250 nan 0.000 0.430 117 G N 1.917 110.488 108.800 -0.382 0.000 2.276 117 G HA2 -0.024 3.938 3.960 0.003 0.000 0.177 117 G HA3 -0.024 3.938 3.960 0.003 0.000 0.177 117 G C -0.457 174.124 174.900 -0.532 0.000 1.017 117 G CA -0.390 44.453 45.100 -0.429 0.000 0.750 117 G HN 0.500 nan 8.290 nan 0.000 0.506 118 F N 2.142 121.903 119.950 -0.316 0.000 2.377 118 F HA 0.579 5.108 4.527 0.003 0.000 0.328 118 F C -1.239 174.453 175.800 -0.180 0.000 1.094 118 F CA -2.244 55.554 58.000 -0.336 0.000 1.093 118 F CB 1.232 40.054 39.000 -0.295 0.000 1.214 118 F HN -0.142 nan 8.300 nan 0.000 0.518 119 P HA 0.041 nan 4.420 nan 0.000 0.271 119 P C 0.239 177.630 177.300 0.151 0.000 1.218 119 P CA -0.084 63.082 63.100 0.110 0.000 0.780 119 P CB 0.822 32.621 31.700 0.164 0.000 0.901 120 T N 0.210 114.801 114.554 0.060 0.000 2.946 120 T HA -0.135 4.217 4.350 0.003 0.000 0.271 120 T C 0.948 175.794 174.700 0.243 0.000 1.104 120 T CA 1.742 63.894 62.100 0.087 0.000 1.114 120 T CB -0.572 68.299 68.868 0.006 0.000 0.867 120 T HN 0.627 nan 8.240 nan 0.000 0.513 121 D N 0.582 121.087 120.400 0.174 0.000 2.368 121 D HA 0.320 4.962 4.640 0.003 0.000 0.218 121 D C 0.464 176.818 176.300 0.091 0.000 1.112 121 D CA -0.352 53.721 54.000 0.121 0.000 0.834 121 D CB -0.305 40.541 40.800 0.077 0.000 0.953 121 D HN 0.294 nan 8.370 nan 0.000 0.505 122 A N 0.052 122.951 122.820 0.132 0.000 2.407 122 A HA 0.453 4.775 4.320 0.003 0.000 0.248 122 A C 0.447 177.906 177.584 -0.208 0.000 1.082 122 A CA -0.111 51.923 52.037 -0.005 0.000 0.785 122 A CB 0.544 19.538 19.000 -0.009 0.000 1.020 122 A HN 0.177 nan 8.150 nan 0.000 0.489 123 T N 0.503 114.942 114.554 -0.192 0.000 2.948 123 T HA 0.377 4.729 4.350 0.003 0.000 0.285 123 T C 1.241 175.758 174.700 -0.305 0.000 1.019 123 T CA -0.413 61.545 62.100 -0.236 0.000 1.013 123 T CB 0.710 69.504 68.868 -0.122 0.000 1.117 123 T HN 0.639 nan 8.240 nan 0.000 0.533 124 L N 2.028 123.073 121.223 -0.296 0.000 2.042 124 L HA 0.006 4.348 4.340 0.003 0.000 0.210 124 L C 1.881 178.626 176.870 -0.207 0.000 1.076 124 L CA 2.104 56.768 54.840 -0.293 0.000 0.749 124 L CB -0.732 41.180 42.059 -0.245 0.000 0.893 124 L HN 0.657 nan 8.230 nan 0.000 0.432 125 D N -0.222 120.094 120.400 -0.140 0.000 2.144 125 D HA -0.178 4.464 4.640 0.003 0.000 0.199 125 D C 1.793 178.068 176.300 -0.042 0.000 0.984 125 D CA 1.388 55.341 54.000 -0.080 0.000 0.834 125 D CB -0.170 40.601 40.800 -0.048 0.000 0.955 125 D HN 0.449 nan 8.370 nan 0.000 0.465 126 D N 0.205 120.580 120.400 -0.042 0.000 2.097 126 D HA -0.075 4.567 4.640 0.003 0.000 0.197 126 D C 2.362 178.704 176.300 0.071 0.000 0.984 126 D CA 0.443 54.475 54.000 0.053 0.000 0.826 126 D CB -0.141 40.705 40.800 0.077 0.000 0.973 126 D HN 0.287 nan 8.370 nan 0.000 0.460 127 I N 1.012 121.506 120.570 -0.127 0.000 2.179 127 I HA -0.244 3.928 4.170 0.003 0.000 0.242 127 I C 2.316 178.434 176.117 0.003 0.000 1.088 127 I CA 1.084 62.275 61.300 -0.181 0.000 1.357 127 I CB -0.174 37.507 38.000 -0.530 0.000 1.051 127 I HN -0.079 nan 8.210 nan 0.000 0.409 128 K N 0.552 120.910 120.400 -0.071 0.000 2.063 128 K HA -0.253 4.069 4.320 0.003 0.000 0.208 128 K C 2.086 178.698 176.600 0.020 0.000 1.048 128 K CA 1.609 57.861 56.287 -0.059 0.000 0.928 128 K CB -0.220 32.220 32.500 -0.100 0.000 0.713 128 K HN 0.353 nan 8.250 nan 0.000 0.442 129 E N 0.096 120.336 120.200 0.067 0.000 2.077 129 E HA -0.228 4.124 4.350 0.003 0.000 0.193 129 E C 1.816 178.513 176.600 0.161 0.000 0.989 129 E CA 1.113 57.572 56.400 0.098 0.000 0.800 129 E CB -0.127 29.642 29.700 0.115 0.000 0.746 129 E HN 0.415 nan 8.360 nan 0.000 0.452 130 W N 0.977 122.344 121.300 0.111 0.000 2.374 130 W HA -0.097 4.565 4.660 0.004 0.000 0.288 130 W C 1.589 178.198 176.519 0.151 0.000 1.218 130 W CA 1.123 58.586 57.345 0.196 0.000 1.245 130 W CB -0.044 29.641 29.460 0.374 0.000 1.126 130 W HN 0.067 nan 8.180 nan 0.000 0.545 131 L N 1.567 122.861 121.223 0.119 0.000 2.558 131 L HA -0.094 4.248 4.340 0.003 0.000 0.225 131 L C 2.635 179.445 176.870 -0.099 0.000 1.128 131 L CA 0.696 55.504 54.840 -0.053 0.000 0.868 131 L CB -0.971 41.078 42.059 -0.016 0.000 1.006 131 L HN 0.016 nan 8.230 nan 0.000 0.454 132 E N 1.110 121.268 120.200 -0.070 0.000 2.464 132 E HA -0.383 3.969 4.350 0.003 0.000 0.250 132 E C 0.695 177.260 176.600 -0.059 0.000 1.063 132 E CA 2.463 58.829 56.400 -0.057 0.000 1.155 132 E CB -0.709 28.964 29.700 -0.045 0.000 1.041 132 E HN 0.416 nan 8.360 nan 0.000 0.495 133 D N 0.101 120.459 120.400 -0.070 0.000 2.861 133 D HA 0.220 4.862 4.640 0.003 0.000 0.357 133 D C -0.461 175.820 176.300 -0.032 0.000 1.250 133 D CA -0.184 53.791 54.000 -0.042 0.000 0.802 133 D CB 0.044 40.824 40.800 -0.033 0.000 1.141 133 D HN 0.219 nan 8.370 nan 0.000 0.489 134 K N 0.036 120.429 120.400 -0.012 0.000 2.537 134 K HA 0.448 4.770 4.320 0.003 0.000 0.206 134 K C 0.385 177.065 176.600 0.133 0.000 1.041 134 K CA -0.354 55.967 56.287 0.058 0.000 1.090 134 K CB 1.730 34.279 32.500 0.082 0.000 0.833 134 K HN 0.276 nan 8.250 nan 0.000 0.493 135 G N 1.253 110.118 108.800 0.108 0.000 2.627 135 G HA2 -0.136 3.826 3.960 0.003 0.000 0.680 135 G HA3 -0.136 3.826 3.960 0.003 0.000 0.680 135 G C -1.310 173.707 174.900 0.196 0.000 1.341 135 G CA -1.154 44.045 45.100 0.165 0.000 0.835 135 G HN -0.034 nan 8.290 nan 0.000 0.643 136 Q N 0.103 119.986 119.800 0.139 0.000 2.239 136 Q HA 0.283 4.625 4.340 0.003 0.000 0.286 136 Q C 0.652 176.664 176.000 0.020 0.000 1.102 136 Q CA 0.146 55.982 55.803 0.055 0.000 0.936 136 Q CB 1.217 29.980 28.738 0.041 0.000 1.127 136 Q HN 0.603 nan 8.270 nan 0.000 0.380 137 V N 5.031 124.860 119.914 -0.143 0.000 2.472 137 V HA 0.202 4.324 4.120 0.003 0.000 0.290 137 V C 1.222 177.174 176.094 -0.236 0.000 1.037 137 V CA -0.246 61.844 62.300 -0.349 0.000 0.908 137 V CB 1.431 32.982 31.823 -0.452 0.000 0.985 137 V HN 0.747 nan 8.190 nan 0.000 0.454 138 L N 3.205 124.283 121.223 -0.242 0.000 2.609 138 L HA 0.404 4.746 4.340 0.003 0.000 0.230 138 L C 0.686 177.462 176.870 -0.157 0.000 1.087 138 L CA 0.408 55.173 54.840 -0.126 0.000 0.874 138 L CB 0.346 42.371 42.059 -0.057 0.000 1.114 138 L HN 0.735 nan 8.230 nan 0.000 0.488 139 N N 0.255 118.742 118.700 -0.356 0.000 2.555 139 N HA 0.338 5.080 4.740 0.003 0.000 0.265 139 N C -1.847 173.428 175.510 -0.390 0.000 1.135 139 N CA -0.357 52.443 53.050 -0.416 0.000 0.925 139 N CB 2.375 40.250 38.487 -1.020 0.000 1.662 139 N HN -0.103 nan 8.380 nan 0.000 0.489 140 I N 2.353 122.738 120.570 -0.308 0.000 2.468 140 I HA 0.210 4.382 4.170 0.003 0.000 0.284 140 I C -0.336 175.681 176.117 -0.166 0.000 1.038 140 I CA -0.447 60.699 61.300 -0.256 0.000 1.083 140 I CB 2.038 39.860 38.000 -0.297 0.000 1.223 140 I HN 0.428 nan 8.210 nan 0.000 0.443 141 Q N 7.838 127.600 119.800 -0.063 0.000 2.431 141 Q HA 0.493 4.835 4.340 0.003 0.000 0.249 141 Q C -1.032 174.953 176.000 -0.025 0.000 1.025 141 Q CA -0.674 55.146 55.803 0.029 0.000 0.835 141 Q CB 1.093 29.962 28.738 0.219 0.000 1.207 141 Q HN 0.621 nan 8.270 nan 0.000 0.490 142 M N 3.563 123.109 119.600 -0.090 0.000 2.227 142 M HA 0.228 4.710 4.480 0.003 0.000 0.349 142 M C -0.112 176.234 176.300 0.077 0.000 1.443 142 M CA 0.347 55.607 55.300 -0.066 0.000 1.110 142 M CB 0.535 32.917 32.600 -0.363 0.000 1.773 142 M HN 0.350 nan 8.290 nan 0.000 0.463 143 R N 3.809 124.373 120.500 0.107 0.000 2.347 143 R HA 0.378 4.720 4.340 0.003 0.000 0.304 143 R C -0.415 175.965 176.300 0.133 0.000 1.072 143 R CA 0.016 56.143 56.100 0.046 0.000 0.980 143 R CB 0.568 30.794 30.300 -0.124 0.000 0.986 143 R HN 0.659 nan 8.270 nan 0.000 0.448 144 R N 0.309 120.875 120.500 0.110 0.000 2.930 144 R HA 0.328 4.670 4.340 0.003 0.000 0.257 144 R C 0.074 176.415 176.300 0.069 0.000 1.107 144 R CA -0.845 55.318 56.100 0.104 0.000 0.999 144 R CB 1.454 31.815 30.300 0.102 0.000 1.209 144 R HN 0.636 nan 8.270 nan 0.000 0.486 145 T N -1.848 112.739 114.554 0.055 0.000 2.788 145 T HA 0.151 4.503 4.350 0.003 0.000 0.280 145 T C 1.230 175.958 174.700 0.046 0.000 0.984 145 T CA -0.724 61.403 62.100 0.044 0.000 0.972 145 T CB 0.548 69.434 68.868 0.031 0.000 1.039 145 T HN 0.534 nan 8.240 nan 0.000 0.530 146 L N 0.642 121.889 121.223 0.040 0.000 2.265 146 L HA -0.034 4.308 4.340 0.003 0.000 0.215 146 L C 2.802 179.690 176.870 0.030 0.000 1.117 146 L CA 1.989 56.851 54.840 0.037 0.000 0.782 146 L CB -0.936 41.141 42.059 0.031 0.000 0.914 146 L HN 1.053 nan 8.230 nan 0.000 0.441 147 H N -1.406 117.681 119.070 0.028 0.000 2.524 147 H HA 0.199 4.757 4.556 0.003 0.000 0.280 147 H C 1.040 176.384 175.328 0.026 0.000 1.018 147 H CA 0.585 56.647 56.048 0.023 0.000 1.165 147 H CB -0.132 29.642 29.762 0.020 0.000 1.411 147 H HN 0.204 nan 8.280 nan 0.000 0.569 148 K N -1.537 118.884 120.400 0.035 0.000 3.162 148 K HA -0.049 4.273 4.320 0.003 0.000 0.268 148 K C 0.101 176.731 176.600 0.050 0.000 1.062 148 K CA 0.452 56.763 56.287 0.040 0.000 0.769 148 K CB -2.972 29.543 32.500 0.025 0.000 1.274 148 K HN 1.817 nan 8.250 nan 0.000 0.478 149 A N 0.584 123.441 122.820 0.061 0.000 2.273 149 A HA 0.744 5.066 4.320 0.003 0.000 0.315 149 A C -0.209 177.447 177.584 0.120 0.000 1.256 149 A CA -0.649 51.432 52.037 0.074 0.000 0.851 149 A CB 0.395 19.420 19.000 0.043 0.000 1.172 149 A HN 0.639 nan 8.150 nan 0.000 0.508 150 F N 2.262 122.190 119.950 -0.036 0.000 2.612 150 F HA 0.119 4.648 4.527 0.003 0.000 0.389 150 F C 0.941 176.713 175.800 -0.046 0.000 1.055 150 F CA 0.325 58.291 58.000 -0.055 0.000 1.232 150 F CB 0.660 39.615 39.000 -0.074 0.000 1.044 150 F HN 0.640 nan 8.300 nan 0.000 0.560 151 K N 4.076 124.191 120.400 -0.476 0.000 2.387 151 K HA 0.290 4.612 4.320 0.003 0.000 0.198 151 K C 1.342 177.479 176.600 -0.771 0.000 1.022 151 K CA 0.550 56.549 56.287 -0.479 0.000 1.128 151 K CB 0.030 32.394 32.500 -0.226 0.000 0.853 151 K HN 0.967 nan 8.250 nan 0.000 0.523 152 G N 1.368 109.123 108.800 -1.741 0.000 2.184 152 G HA2 -0.317 3.645 3.960 0.003 0.000 0.264 152 G HA3 -0.317 3.645 3.960 0.003 0.000 0.264 152 G C 0.137 174.717 174.900 -0.534 0.000 0.975 152 G CA 0.621 45.023 45.100 -1.164 0.000 0.642 152 G HN 0.440 nan 8.290 nan 0.000 0.536 153 S N -0.242 115.169 115.700 -0.483 0.000 2.566 153 S HA 0.881 5.353 4.470 0.003 0.000 0.298 153 S C -0.206 174.291 174.600 -0.173 0.000 1.083 153 S CA -0.240 57.805 58.200 -0.257 0.000 0.978 153 S CB 2.855 65.911 63.200 -0.240 0.000 1.073 153 S HN 1.594 nan 8.310 nan 0.000 0.491 154 I N -2.161 118.252 120.570 -0.262 0.000 3.191 154 I HA 0.725 4.897 4.170 0.003 0.000 0.313 154 I C -1.811 174.139 176.117 -0.279 0.000 1.193 154 I CA -1.697 59.447 61.300 -0.259 0.000 0.968 154 I CB 1.919 39.810 38.000 -0.181 0.000 1.262 154 I HN 0.658 nan 8.210 nan 0.000 0.456 155 F N 2.209 122.148 119.950 -0.018 0.000 2.507 155 F HA 0.704 5.233 4.527 0.004 0.000 0.325 155 F C -0.399 175.340 175.800 -0.101 0.000 1.116 155 F CA -1.168 56.828 58.000 -0.006 0.000 0.930 155 F CB 2.314 41.349 39.000 0.058 0.000 1.146 155 F HN 0.112 nan 8.300 nan 0.000 0.447 156 V N 4.162 124.116 119.914 0.066 0.000 2.604 156 V HA 0.470 4.592 4.120 0.003 0.000 0.305 156 V C -0.691 175.250 176.094 -0.256 0.000 1.043 156 V CA -0.818 61.350 62.300 -0.221 0.000 0.888 156 V CB 2.262 33.838 31.823 -0.412 0.000 0.995 156 V HN 0.445 nan 8.190 nan 0.000 0.429 157 V N 5.237 124.913 119.914 -0.397 0.000 2.384 157 V HA 0.504 4.626 4.120 0.003 0.000 0.287 157 V C -0.435 175.430 176.094 -0.382 0.000 1.020 157 V CA -0.452 61.688 62.300 -0.265 0.000 0.850 157 V CB 1.223 32.871 31.823 -0.291 0.000 0.987 157 V HN 0.635 nan 8.190 nan 0.000 0.436 158 F N 2.935 122.849 119.950 -0.060 0.000 2.380 158 F HA 0.300 4.829 4.527 0.003 0.000 0.319 158 F C 1.777 177.564 175.800 -0.022 0.000 1.113 158 F CA -0.433 57.532 58.000 -0.058 0.000 1.056 158 F CB 0.758 39.734 39.000 -0.040 0.000 1.289 158 F HN 0.683 nan 8.300 nan 0.000 0.515 159 D N -0.758 119.748 120.400 0.177 0.000 2.219 159 D HA -0.081 4.561 4.640 0.003 0.000 0.205 159 D C 0.239 176.603 176.300 0.106 0.000 0.970 159 D CA 1.058 55.121 54.000 0.105 0.000 0.851 159 D CB -0.103 40.745 40.800 0.081 0.000 0.943 159 D HN 0.342 nan 8.370 nan 0.000 0.488 160 S N -1.655 114.127 115.700 0.137 0.000 2.607 160 S HA 0.405 4.877 4.470 0.003 0.000 0.273 160 S C 0.530 175.200 174.600 0.116 0.000 1.148 160 S CA -0.833 57.426 58.200 0.099 0.000 0.833 160 S CB 1.035 64.276 63.200 0.068 0.000 1.130 160 S HN -0.135 nan 8.310 nan 0.000 0.470 161 I N 1.642 122.265 120.570 0.089 0.000 2.286 161 I HA -0.071 4.101 4.170 0.003 0.000 0.248 161 I C 2.260 178.437 176.117 0.100 0.000 1.115 161 I CA 1.603 62.965 61.300 0.104 0.000 1.392 161 I CB -0.663 37.366 38.000 0.048 0.000 1.065 161 I HN 0.801 nan 8.210 nan 0.000 0.418 162 E N -0.011 120.225 120.200 0.060 0.000 2.031 162 E HA -0.194 4.158 4.350 0.003 0.000 0.193 162 E C 2.387 178.990 176.600 0.005 0.000 0.994 162 E CA 1.759 58.182 56.400 0.039 0.000 0.800 162 E CB -0.568 29.148 29.700 0.027 0.000 0.752 162 E HN 0.561 nan 8.360 nan 0.000 0.447 163 S N 0.707 116.399 115.700 -0.013 0.000 2.383 163 S HA -0.067 4.405 4.470 0.003 0.000 0.227 163 S C 2.227 176.615 174.600 -0.354 0.000 1.026 163 S CA 0.879 59.014 58.200 -0.108 0.000 0.981 163 S CB -0.418 62.771 63.200 -0.019 0.000 0.818 163 S HN 0.287 nan 8.310 nan 0.000 0.472 164 A N 2.060 124.721 122.820 -0.266 0.000 1.877 164 A HA -0.083 4.239 4.320 0.003 0.000 0.216 164 A C 2.262 179.751 177.584 -0.158 0.000 1.186 164 A CA 2.093 53.910 52.037 -0.367 0.000 0.620 164 A CB -1.190 17.928 19.000 0.197 0.000 0.822 164 A HN 0.529 nan 8.150 nan 0.000 0.443 165 K N 0.144 120.612 120.400 0.115 0.000 2.032 165 K HA -0.149 4.173 4.320 0.003 0.000 0.209 165 K C 2.139 178.742 176.600 0.005 0.000 1.048 165 K CA 1.996 58.400 56.287 0.195 0.000 0.927 165 K CB -0.618 32.010 32.500 0.214 0.000 0.712 165 K HN 0.684 nan 8.250 nan 0.000 0.441 166 K N -1.016 119.360 120.400 -0.040 0.000 2.063 166 K HA -0.111 4.211 4.320 0.003 0.000 0.208 166 K C 2.115 178.658 176.600 -0.096 0.000 1.048 166 K CA 1.888 58.140 56.287 -0.059 0.000 0.928 166 K CB -0.462 32.007 32.500 -0.051 0.000 0.713 166 K HN 0.389 nan 8.250 nan 0.000 0.442 167 F N 1.839 121.597 119.950 -0.321 0.000 2.095 167 F HA -0.226 4.303 4.527 0.003 0.000 0.298 167 F C 1.959 177.630 175.800 -0.215 0.000 1.104 167 F CA 1.237 59.049 58.000 -0.313 0.000 1.232 167 F CB -0.325 38.324 39.000 -0.586 0.000 0.987 167 F HN -0.288 nan 8.300 nan 0.000 0.475 168 V N 0.505 120.268 119.914 -0.252 0.000 2.594 168 V HA -0.262 3.860 4.120 0.003 0.000 0.253 168 V C 2.116 178.065 176.094 -0.240 0.000 1.069 168 V CA 2.128 64.235 62.300 -0.322 0.000 1.082 168 V CB -0.778 30.769 31.823 -0.460 0.000 0.680 168 V HN 0.397 nan 8.190 nan 0.000 0.469 169 E N -0.263 119.835 120.200 -0.169 0.000 2.152 169 E HA -0.068 4.284 4.350 0.003 0.000 0.192 169 E C 0.792 177.312 176.600 -0.132 0.000 0.983 169 E CA 0.642 56.979 56.400 -0.105 0.000 0.818 169 E CB -0.124 29.543 29.700 -0.055 0.000 0.758 169 E HN 0.491 nan 8.360 nan 0.000 0.467 170 T N 4.033 118.470 114.554 -0.195 0.000 2.765 170 T HA -0.015 4.337 4.350 0.003 0.000 0.284 170 T C -1.477 173.120 174.700 -0.173 0.000 0.946 170 T CA -0.862 61.130 62.100 -0.179 0.000 1.185 170 T CB 0.926 69.660 68.868 -0.222 0.000 0.887 170 T HN 0.150 nan 8.240 nan 0.000 0.532 171 P HA 0.014 nan 4.420 nan 0.000 0.217 171 P C 1.095 178.354 177.300 -0.067 0.000 1.154 171 P CA 0.633 63.684 63.100 -0.081 0.000 0.841 171 P CB 0.093 31.761 31.700 -0.054 0.000 0.788 172 G N 1.349 110.116 108.800 -0.055 0.000 3.541 172 G HA2 0.105 4.067 3.960 0.003 0.000 0.253 172 G HA3 0.105 4.067 3.960 0.003 0.000 0.253 172 G C 0.011 174.908 174.900 -0.006 0.000 1.017 172 G CA -0.265 44.817 45.100 -0.029 0.000 1.832 172 G HN 0.303 nan 8.290 nan 0.000 0.649 173 Q N 0.498 120.296 119.800 -0.003 0.000 2.293 173 Q HA 0.559 4.902 4.340 0.003 0.000 0.261 173 Q C -0.464 175.611 176.000 0.125 0.000 0.960 173 Q CA -0.438 55.425 55.803 0.101 0.000 0.882 173 Q CB 2.477 31.253 28.738 0.063 0.000 1.275 173 Q HN 0.388 nan 8.270 nan 0.000 0.445 174 K N 1.740 122.283 120.400 0.238 0.000 2.568 174 K HA 0.271 4.594 4.320 0.003 0.000 0.273 174 K C -2.083 174.611 176.600 0.157 0.000 0.951 174 K CA -0.707 55.638 56.287 0.097 0.000 0.854 174 K CB 1.613 34.136 32.500 0.038 0.000 1.424 174 K HN 0.560 nan 8.250 nan 0.000 0.427 175 Y N 4.777 124.929 120.300 -0.247 0.000 2.593 175 Y HA 0.206 4.758 4.550 0.003 0.000 0.331 175 Y C -0.761 175.065 175.900 -0.124 0.000 0.986 175 Y CA -0.312 57.593 58.100 -0.326 0.000 1.262 175 Y CB 0.248 38.276 38.460 -0.720 0.000 1.098 175 Y HN 0.628 nan 8.280 nan 0.000 0.506 176 K N 4.350 124.564 120.400 -0.311 0.000 5.163 176 K HA -0.354 3.968 4.320 0.003 0.000 0.320 176 K C 0.215 176.733 176.600 -0.136 0.000 0.822 176 K CA 1.284 57.423 56.287 -0.246 0.000 0.981 176 K CB -1.098 31.169 32.500 -0.387 0.000 1.877 176 K HN 0.842 nan 8.250 nan 0.000 0.400 177 E N -0.962 119.194 120.200 -0.074 0.000 4.520 177 E HA -0.184 4.168 4.350 0.003 0.000 0.303 177 E C -0.721 175.850 176.600 -0.048 0.000 0.697 177 E CA 2.323 58.693 56.400 -0.050 0.000 1.710 177 E CB -1.313 28.359 29.700 -0.047 0.000 1.812 177 E HN 0.774 nan 8.360 nan 0.000 0.436 178 T N 2.833 117.353 114.554 -0.057 0.000 2.723 178 T HA 0.224 4.576 4.350 0.003 0.000 0.297 178 T C -0.642 173.997 174.700 -0.101 0.000 0.925 178 T CA -0.148 61.909 62.100 -0.072 0.000 1.030 178 T CB 0.675 69.498 68.868 -0.075 0.000 0.905 178 T HN 0.105 nan 8.240 nan 0.000 0.502 179 D N 3.289 123.637 120.400 -0.086 0.000 2.455 179 D HA 0.140 4.782 4.640 0.003 0.000 0.241 179 D C 0.118 176.331 176.300 -0.144 0.000 1.138 179 D CA 0.237 54.183 54.000 -0.089 0.000 0.877 179 D CB 0.974 41.737 40.800 -0.062 0.000 1.187 179 D HN 0.384 nan 8.370 nan 0.000 0.451 180 L N 2.157 123.280 121.223 -0.166 0.000 2.325 180 L HA 0.420 4.762 4.340 0.003 0.000 0.278 180 L C 0.163 176.939 176.870 -0.156 0.000 1.023 180 L CA -1.076 53.621 54.840 -0.238 0.000 0.811 180 L CB 1.332 43.181 42.059 -0.350 0.000 1.249 180 L HN 0.162 nan 8.230 nan 0.000 0.431 181 L N 1.479 122.608 121.223 -0.157 0.000 2.275 181 L HA 0.695 5.037 4.340 0.003 0.000 0.288 181 L C -0.810 176.004 176.870 -0.093 0.000 1.046 181 L CA -0.312 54.480 54.840 -0.079 0.000 0.805 181 L CB 0.948 42.999 42.059 -0.014 0.000 1.193 181 L HN 0.426 nan 8.230 nan 0.000 0.426 182 I N 4.944 125.489 120.570 -0.042 0.000 2.433 182 I HA 0.562 4.734 4.170 0.003 0.000 0.292 182 I C -0.417 175.729 176.117 0.048 0.000 1.001 182 I CA -0.382 60.913 61.300 -0.008 0.000 1.119 182 I CB 1.987 39.957 38.000 -0.050 0.000 1.289 182 I HN 0.626 nan 8.210 nan 0.000 0.438 183 L N 4.618 125.925 121.223 0.140 0.000 2.359 183 L HA 0.538 4.880 4.340 0.003 0.000 0.256 183 L C -0.920 176.049 176.870 0.164 0.000 1.026 183 L CA -0.739 54.211 54.840 0.183 0.000 0.828 183 L CB 2.387 44.641 42.059 0.325 0.000 1.406 183 L HN 0.328 nan 8.230 nan 0.000 0.413 184 F N 0.903 120.969 119.950 0.194 0.000 2.429 184 F HA 0.128 4.657 4.527 0.003 0.000 0.348 184 F C 1.501 177.394 175.800 0.154 0.000 1.109 184 F CA 0.174 58.276 58.000 0.170 0.000 1.232 184 F CB 1.059 40.132 39.000 0.121 0.000 1.157 184 F HN 0.511 nan 8.300 nan 0.000 0.564 185 K N 1.209 121.795 120.400 0.311 0.000 2.044 185 K HA -0.234 4.088 4.320 0.003 0.000 0.210 185 K C 1.252 177.810 176.600 -0.071 0.000 1.049 185 K CA 2.198 58.508 56.287 0.037 0.000 0.927 185 K CB -0.065 32.358 32.500 -0.130 0.000 0.713 185 K HN 0.632 nan 8.250 nan 0.000 0.443 186 D N 0.482 120.959 120.400 0.129 0.000 2.218 186 D HA -0.149 4.493 4.640 0.003 0.000 0.204 186 D C 1.474 177.880 176.300 0.177 0.000 0.976 186 D CA 1.065 55.191 54.000 0.211 0.000 0.853 186 D CB -0.241 40.658 40.800 0.166 0.000 0.939 186 D HN 0.341 nan 8.370 nan 0.000 0.481 187 D N -0.736 119.776 120.400 0.186 0.000 2.123 187 D HA -0.180 4.462 4.640 0.003 0.000 0.200 187 D C 1.927 178.308 176.300 0.135 0.000 0.976 187 D CA 0.583 54.687 54.000 0.173 0.000 0.831 187 D CB -0.163 40.781 40.800 0.239 0.000 0.974 187 D HN 0.206 nan 8.370 nan 0.000 0.469 188 Y N 0.140 120.419 120.300 -0.035 0.000 2.181 188 Y HA -0.165 4.387 4.550 0.003 0.000 0.288 188 Y C 1.718 177.564 175.900 -0.090 0.000 1.146 188 Y CA 1.488 59.473 58.100 -0.190 0.000 1.164 188 Y CB -0.652 37.506 38.460 -0.504 0.000 0.982 188 Y HN -0.106 nan 8.280 nan 0.000 0.515 189 F N 0.363 120.179 119.950 -0.224 0.000 2.186 189 F HA -0.061 4.468 4.527 0.003 0.000 0.299 189 F C 2.680 178.360 175.800 -0.199 0.000 1.090 189 F CA 0.928 58.748 58.000 -0.301 0.000 1.307 189 F CB -1.453 37.481 39.000 -0.110 0.000 1.019 189 F HN 0.192 nan 8.300 nan 0.000 0.489 190 A N -0.044 122.834 122.820 0.096 0.000 1.902 190 A HA -0.192 4.130 4.320 0.003 0.000 0.217 190 A C 2.076 179.661 177.584 0.002 0.000 1.181 190 A CA 1.396 53.461 52.037 0.048 0.000 0.623 190 A CB -0.655 18.383 19.000 0.062 0.000 0.818 190 A HN 0.320 nan 8.150 nan 0.000 0.443 191 K N -0.693 119.696 120.400 -0.018 0.000 2.551 191 K HA 0.053 4.375 4.320 0.003 0.000 0.192 191 K C 0.536 177.092 176.600 -0.073 0.000 1.027 191 K CA 0.409 56.681 56.287 -0.024 0.000 1.059 191 K CB -0.035 32.471 32.500 0.010 0.000 0.831 191 K HN 0.533 nan 8.250 nan 0.000 0.508 192 K N 0.000 120.330 120.400 -0.116 0.000 2.780 192 K HA 0.000 4.322 4.320 0.003 0.000 0.191 192 K CA 0.000 56.207 56.287 -0.134 0.000 0.838 192 K CB 0.000 32.319 32.500 -0.301 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543