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 3bbd_1_B DATA FIRST_RESID 2 DATA SEQUENCE TYNIILAKSA LELIPEEIKN KIRKSRVYKY DILDSNYHYK AXEKLKDKEX DATA SEQUENCE RGRPDIIHIS LLNILDSPIN HEKKLNIYIH TYDDKVLKIN PETRLPRNYF DATA SEQUENCE RFLGVXEKVL KGERNHLIKX EEKTLEDLLN EINAKKIAIX TKTGKLTHPK DATA SEQUENCE LLKEYDTFII GGFPYGKLKI NKEKVFGDIK EISIYNKGLX AWTVCGIICY DATA SEQUENCE SLSF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.532 174.700 -0.280 0.000 1.109 2 T CA 0.000 61.997 62.100 -0.171 0.000 1.349 2 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 3 Y N 2.134 122.501 120.300 0.111 0.000 2.468 3 Y HA 0.586 5.136 4.550 -0.001 0.000 0.342 3 Y C 0.803 176.806 175.900 0.173 0.000 1.021 3 Y CA -1.024 57.176 58.100 0.167 0.000 1.079 3 Y CB 1.433 40.071 38.460 0.297 0.000 1.226 3 Y HN 0.464 nan 8.280 nan 0.000 0.460 4 N N 3.096 121.995 118.700 0.333 0.000 2.438 4 N HA 0.374 5.113 4.740 -0.000 0.000 0.282 4 N C -1.292 174.436 175.510 0.363 0.000 1.037 4 N CA -0.341 52.902 53.050 0.321 0.000 0.942 4 N CB 2.292 40.930 38.487 0.251 0.000 1.136 4 N HN 0.657 nan 8.380 nan 0.000 0.481 5 I N 2.721 123.488 120.570 0.329 0.000 2.406 5 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 5 I C -1.085 175.189 176.117 0.261 0.000 0.999 5 I CA -0.802 60.667 61.300 0.282 0.000 1.124 5 I CB 1.033 39.133 38.000 0.167 0.000 1.289 5 I HN 0.382 nan 8.210 nan 0.000 0.441 6 I N 8.044 128.747 120.570 0.222 0.000 2.447 6 I HA 0.316 4.485 4.170 -0.000 0.000 0.287 6 I C -0.898 175.311 176.117 0.153 0.000 1.023 6 I CA -0.582 60.846 61.300 0.213 0.000 1.083 6 I CB 1.817 39.913 38.000 0.159 0.000 1.245 6 I HN 0.403 nan 8.210 nan 0.000 0.434 7 L N 6.333 127.651 121.223 0.159 0.000 2.261 7 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 7 L C 0.352 177.333 176.870 0.185 0.000 1.059 7 L CA -0.024 54.892 54.840 0.127 0.000 0.816 7 L CB 1.017 43.146 42.059 0.117 0.000 1.191 7 L HN 0.708 nan 8.230 nan 0.000 0.431 8 A N 3.380 126.313 122.820 0.189 0.000 2.330 8 A HA 0.614 4.933 4.320 -0.000 0.000 0.329 8 A C 0.195 178.019 177.584 0.399 0.000 1.135 8 A CA -0.632 51.602 52.037 0.328 0.000 0.817 8 A CB 0.912 20.058 19.000 0.245 0.000 1.269 8 A HN 0.642 nan 8.150 nan 0.000 0.469 9 K N 0.240 120.941 120.400 0.502 0.000 3.003 9 K HA -0.123 4.197 4.320 -0.000 0.000 0.257 9 K C -0.001 176.845 176.600 0.411 0.000 0.958 9 K CA 1.007 57.514 56.287 0.367 0.000 0.707 9 K CB -2.245 30.490 32.500 0.391 0.000 1.279 9 K HN 0.647 nan 8.250 nan 0.000 0.479 10 S N 0.320 116.183 115.700 0.271 0.000 2.549 10 S HA 0.232 4.702 4.470 -0.000 0.000 0.283 10 S C 1.069 175.828 174.600 0.265 0.000 1.320 10 S CA 0.164 58.525 58.200 0.267 0.000 1.058 10 S CB 1.250 64.568 63.200 0.197 0.000 0.882 10 S HN 0.407 nan 8.310 nan 0.000 0.498 11 A N 3.074 126.063 122.820 0.282 0.000 3.033 11 A HA 0.345 4.665 4.320 -0.000 0.000 0.250 11 A C -0.107 177.603 177.584 0.209 0.000 1.633 11 A CA -0.096 52.081 52.037 0.233 0.000 1.290 11 A CB -0.837 18.310 19.000 0.245 0.000 1.048 11 A HN 0.572 nan 8.150 nan 0.000 0.648 12 L N -0.012 121.323 121.223 0.188 0.000 2.388 12 L HA 0.571 4.911 4.340 -0.000 0.000 0.267 12 L C -0.774 176.167 176.870 0.118 0.000 0.995 12 L CA 0.139 55.080 54.840 0.168 0.000 0.864 12 L CB 1.037 43.204 42.059 0.181 0.000 1.216 12 L HN 0.432 nan 8.230 nan 0.000 0.430 13 E N 3.856 124.121 120.200 0.108 0.000 2.366 13 E HA 0.462 4.811 4.350 -0.000 0.000 0.278 13 E C -1.168 175.476 176.600 0.074 0.000 0.923 13 E CA -0.955 55.495 56.400 0.083 0.000 0.761 13 E CB 2.277 32.027 29.700 0.084 0.000 1.231 13 E HN 0.430 nan 8.360 nan 0.000 0.443 14 L N 1.911 123.165 121.223 0.052 0.000 2.473 14 L HA 0.204 4.544 4.340 -0.000 0.000 0.268 14 L C 0.353 177.247 176.870 0.040 0.000 1.215 14 L CA -0.257 54.609 54.840 0.044 0.000 0.823 14 L CB 0.031 42.105 42.059 0.025 0.000 1.099 14 L HN 0.440 nan 8.230 nan 0.000 0.483 15 I N 2.792 123.378 120.570 0.027 0.000 2.742 15 I HA -0.025 4.145 4.170 -0.000 0.000 0.287 15 I C -1.845 174.267 176.117 -0.009 0.000 1.186 15 I CA -1.124 60.171 61.300 -0.008 0.000 1.417 15 I CB -0.168 37.795 38.000 -0.061 0.000 1.377 15 I HN 0.336 nan 8.210 nan 0.000 0.556 16 P HA -0.053 nan 4.420 nan 0.000 0.264 16 P C 0.546 177.839 177.300 -0.011 0.000 1.183 16 P CA 0.034 63.133 63.100 -0.002 0.000 0.763 16 P CB 0.654 32.348 31.700 -0.010 0.000 0.807 17 E N 2.834 123.033 120.200 -0.002 0.000 2.147 17 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 17 E C 1.083 177.676 176.600 -0.012 0.000 1.005 17 E CA 1.885 58.281 56.400 -0.006 0.000 0.810 17 E CB -0.335 29.366 29.700 0.002 0.000 0.736 17 E HN 0.470 nan 8.360 nan 0.000 0.460 18 E N -0.345 119.849 120.200 -0.010 0.000 2.338 18 E HA -0.086 4.263 4.350 -0.000 0.000 0.197 18 E C 1.600 178.185 176.600 -0.024 0.000 1.007 18 E CA 1.353 57.745 56.400 -0.014 0.000 0.849 18 E CB -0.227 29.466 29.700 -0.011 0.000 0.774 18 E HN 0.700 nan 8.360 nan 0.000 0.506 19 I N -3.950 116.600 120.570 -0.033 0.000 4.102 19 I HA 0.292 4.462 4.170 -0.000 0.000 0.325 19 I C 1.183 177.267 176.117 -0.055 0.000 1.471 19 I CA -0.440 60.833 61.300 -0.045 0.000 1.133 19 I CB 0.494 38.461 38.000 -0.056 0.000 1.184 19 I HN -0.195 nan 8.210 nan 0.000 0.451 20 K N 2.567 122.940 120.400 -0.046 0.000 2.160 20 K HA -0.173 4.146 4.320 -0.000 0.000 0.206 20 K C 1.633 178.207 176.600 -0.043 0.000 1.047 20 K CA 2.145 58.404 56.287 -0.048 0.000 0.930 20 K CB -0.210 32.270 32.500 -0.033 0.000 0.720 20 K HN 0.627 nan 8.250 nan 0.000 0.450 21 N N 0.678 119.358 118.700 -0.033 0.000 2.512 21 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 21 N C 0.770 176.265 175.510 -0.024 0.000 1.073 21 N CA 1.051 54.086 53.050 -0.025 0.000 0.911 21 N CB 0.070 38.546 38.487 -0.018 0.000 0.964 21 N HN 0.120 nan 8.380 nan 0.000 0.447 22 K N -0.367 120.013 120.400 -0.033 0.000 2.358 22 K HA 0.334 4.654 4.320 -0.000 0.000 0.197 22 K C -0.148 176.432 176.600 -0.033 0.000 1.025 22 K CA 0.093 56.364 56.287 -0.027 0.000 1.104 22 K CB 0.787 33.269 32.500 -0.029 0.000 0.855 22 K HN 0.183 nan 8.250 nan 0.000 0.531 23 I N 1.153 121.686 120.570 -0.060 0.000 2.466 23 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 23 I C -0.656 175.429 176.117 -0.055 0.000 1.026 23 I CA -0.804 60.441 61.300 -0.092 0.000 1.078 23 I CB 1.954 39.798 38.000 -0.260 0.000 1.249 23 I HN -0.140 nan 8.210 nan 0.000 0.429 24 R N 4.465 124.961 120.500 -0.008 0.000 2.740 24 R HA 0.466 4.806 4.340 -0.000 0.000 0.282 24 R C -0.715 175.610 176.300 0.041 0.000 0.969 24 R CA -1.017 55.087 56.100 0.007 0.000 0.918 24 R CB 2.189 32.496 30.300 0.013 0.000 1.175 24 R HN 0.441 nan 8.270 nan 0.000 0.464 25 K N 1.183 121.595 120.400 0.019 0.000 2.489 25 K HA 0.031 4.351 4.320 -0.000 0.000 0.278 25 K C -0.022 176.589 176.600 0.018 0.000 1.000 25 K CA 0.516 56.811 56.287 0.013 0.000 1.012 25 K CB 0.562 33.033 32.500 -0.049 0.000 0.903 25 K HN 0.672 nan 8.250 nan 0.000 0.485 26 S N 1.778 117.494 115.700 0.026 0.000 2.740 26 S HA 0.387 4.856 4.470 -0.000 0.000 0.300 26 S C 0.607 175.196 174.600 -0.019 0.000 1.147 26 S CA -1.048 57.169 58.200 0.028 0.000 0.871 26 S CB 1.740 64.993 63.200 0.088 0.000 1.173 26 S HN 0.613 nan 8.310 nan 0.000 0.510 27 R N -0.259 120.244 120.500 0.005 0.000 2.153 27 R HA 0.112 4.452 4.340 -0.000 0.000 0.218 27 R C 1.870 178.192 176.300 0.036 0.000 1.072 27 R CA 0.950 57.047 56.100 -0.006 0.000 0.990 27 R CB -0.691 29.619 30.300 0.016 0.000 0.889 27 R HN 0.492 nan 8.270 nan 0.000 0.452 28 V N -0.532 119.439 119.914 0.095 0.000 2.427 28 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 28 V C 0.236 176.427 176.094 0.161 0.000 1.051 28 V CA 1.219 63.633 62.300 0.189 0.000 1.048 28 V CB -0.205 31.764 31.823 0.244 0.000 0.666 28 V HN 0.268 nan 8.190 nan 0.000 0.456 29 Y N 0.371 120.571 120.300 -0.166 0.000 2.359 29 Y HA 0.351 4.901 4.550 -0.000 0.000 0.336 29 Y C 0.845 176.542 175.900 -0.339 0.000 1.098 29 Y CA -1.111 56.744 58.100 -0.409 0.000 1.272 29 Y CB 0.912 38.983 38.460 -0.648 0.000 1.112 29 Y HN 0.158 nan 8.280 nan 0.000 0.481 30 K N 2.236 122.203 120.400 -0.722 0.000 2.404 30 K HA 0.195 4.515 4.320 -0.000 0.000 0.194 30 K C -1.076 175.104 176.600 -0.701 0.000 1.023 30 K CA 0.057 55.973 56.287 -0.619 0.000 1.094 30 K CB 0.208 32.318 32.500 -0.649 0.000 0.841 30 K HN 0.322 nan 8.250 nan 0.000 0.523 31 Y N 1.354 121.311 120.300 -0.572 0.000 2.320 31 Y HA 0.140 4.689 4.550 -0.000 0.000 0.324 31 Y C 0.758 176.604 175.900 -0.089 0.000 1.190 31 Y CA -1.001 56.836 58.100 -0.439 0.000 1.215 31 Y CB 0.894 38.905 38.460 -0.747 0.000 1.221 31 Y HN 0.006 nan 8.280 nan 0.000 0.486 32 D N 2.129 122.579 120.400 0.083 0.000 2.323 32 D HA 0.126 4.766 4.640 -0.000 0.000 0.239 32 D C -0.177 176.202 176.300 0.133 0.000 1.129 32 D CA 0.568 54.621 54.000 0.089 0.000 0.865 32 D CB -0.037 40.777 40.800 0.023 0.000 0.913 32 D HN 0.394 nan 8.370 nan 0.000 0.517 33 I N 1.244 121.945 120.570 0.219 0.000 2.353 33 I HA 0.077 4.247 4.170 -0.000 0.000 0.293 33 I C 0.137 176.478 176.117 0.374 0.000 0.992 33 I CA -0.990 60.439 61.300 0.215 0.000 1.268 33 I CB 1.705 39.770 38.000 0.109 0.000 1.387 33 I HN -0.220 nan 8.210 nan 0.000 0.478 34 L N 6.954 128.337 121.223 0.267 0.000 2.462 34 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 34 L C -0.407 176.653 176.870 0.317 0.000 1.166 34 L CA 0.931 55.967 54.840 0.326 0.000 0.880 34 L CB 0.096 42.257 42.059 0.171 0.000 1.142 34 L HN 0.506 nan 8.230 nan 0.000 0.473 35 D N 1.899 122.463 120.400 0.273 0.000 2.602 35 D HA 0.155 4.795 4.640 -0.000 0.000 0.245 35 D C 0.710 177.003 176.300 -0.011 0.000 1.325 35 D CA 0.195 54.250 54.000 0.091 0.000 0.952 35 D CB 1.752 42.574 40.800 0.037 0.000 1.317 35 D HN 0.603 nan 8.370 nan 0.000 0.577 36 S N 3.105 118.867 115.700 0.102 0.000 2.469 36 S HA -0.190 4.280 4.470 -0.000 0.000 0.238 36 S C 1.508 176.127 174.600 0.032 0.000 0.998 36 S CA 0.848 59.128 58.200 0.133 0.000 0.957 36 S CB -0.124 63.201 63.200 0.208 0.000 0.764 36 S HN 0.483 nan 8.310 nan 0.000 0.514 37 N N 0.480 119.129 118.700 -0.085 0.000 2.309 37 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 37 N C 0.913 176.099 175.510 -0.540 0.000 1.018 37 N CA 1.385 54.243 53.050 -0.320 0.000 0.876 37 N CB -0.263 37.980 38.487 -0.407 0.000 0.972 37 N HN 0.664 nan 8.380 nan 0.000 0.434 38 Y N -2.531 117.594 120.300 -0.291 0.000 2.483 38 Y HA 0.296 4.846 4.550 -0.000 0.000 0.258 38 Y C 0.785 176.557 175.900 -0.212 0.000 1.083 38 Y CA 0.197 58.077 58.100 -0.367 0.000 1.283 38 Y CB 0.367 38.365 38.460 -0.770 0.000 1.178 38 Y HN 0.231 nan 8.280 nan 0.000 0.515 39 H N -2.373 116.742 119.070 0.075 0.000 2.581 39 H HA 0.072 4.628 4.556 -0.000 0.000 0.275 39 H C 0.887 176.260 175.328 0.075 0.000 1.126 39 H CA -0.205 55.876 56.048 0.056 0.000 1.097 39 H CB 0.288 30.059 29.762 0.016 0.000 1.626 39 H HN 0.214 nan 8.280 nan 0.000 0.565 40 Y N 2.522 122.858 120.300 0.060 0.000 2.114 40 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 40 Y C 2.392 178.306 175.900 0.024 0.000 1.165 40 Y CA 1.878 59.992 58.100 0.024 0.000 1.148 40 Y CB 0.149 38.601 38.460 -0.014 0.000 0.972 40 Y HN 0.048 nan 8.280 nan 0.000 0.504 41 K N 0.583 121.034 120.400 0.085 0.000 2.057 41 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 41 K C 1.180 177.745 176.600 -0.058 0.000 1.050 41 K CA 0.675 56.955 56.287 -0.010 0.000 0.935 41 K CB -0.441 32.098 32.500 0.064 0.000 0.715 41 K HN 0.319 nan 8.250 nan 0.000 0.439 45 K N 0.776 121.119 120.400 -0.096 0.000 2.440 45 K HA 0.278 4.598 4.320 -0.000 0.000 0.206 45 K C -0.133 176.430 176.600 -0.061 0.000 1.025 45 K CA -0.254 55.992 56.287 -0.068 0.000 1.135 45 K CB 0.652 33.123 32.500 -0.049 0.000 0.856 45 K HN 0.075 nan 8.250 nan 0.000 0.502 46 L N 2.151 123.326 121.223 -0.079 0.000 2.410 46 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 46 L C 0.427 177.256 176.870 -0.069 0.000 1.152 46 L CA 0.086 54.882 54.840 -0.073 0.000 0.855 46 L CB 0.473 42.477 42.059 -0.093 0.000 1.129 46 L HN -0.003 nan 8.230 nan 0.000 0.463 47 K N 4.113 124.488 120.400 -0.043 0.000 2.485 47 K HA -0.062 4.258 4.320 -0.000 0.000 0.277 47 K C 0.019 176.584 176.600 -0.058 0.000 0.990 47 K CA 0.371 56.649 56.287 -0.016 0.000 0.994 47 K CB 0.191 32.715 32.500 0.041 0.000 0.906 47 K HN 0.799 nan 8.250 nan 0.000 0.488 48 D N 1.980 122.366 120.400 -0.023 0.000 2.792 48 D HA -0.230 4.409 4.640 -0.000 0.000 0.231 48 D C 0.897 177.127 176.300 -0.116 0.000 1.160 48 D CA 1.522 55.497 54.000 -0.041 0.000 0.697 48 D CB -0.570 40.245 40.800 0.024 0.000 1.070 48 D HN 0.813 nan 8.370 nan 0.000 0.426 49 K N 0.332 120.671 120.400 -0.103 0.000 2.173 49 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 49 K C 1.115 177.684 176.600 -0.053 0.000 1.046 49 K CA 1.227 57.450 56.287 -0.106 0.000 0.929 49 K CB -0.102 32.326 32.500 -0.120 0.000 0.720 49 K HN 0.414 nan 8.250 nan 0.000 0.453 53 G N 1.430 110.283 108.800 0.088 0.000 2.256 53 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.272 53 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.272 53 G C -0.390 174.621 174.900 0.184 0.000 1.076 53 G CA -0.055 45.132 45.100 0.145 0.000 0.882 53 G HN 0.231 nan 8.290 nan 0.000 0.497 54 R N -0.864 119.763 120.500 0.212 0.000 2.674 54 R HA 0.244 4.584 4.340 -0.000 0.000 0.270 54 R C -2.038 174.438 176.300 0.294 0.000 1.492 54 R CA -1.410 54.833 56.100 0.239 0.000 1.624 54 R CB 1.159 31.592 30.300 0.221 0.000 1.307 54 R HN 0.185 nan 8.270 nan 0.000 0.683 55 P HA -0.154 nan 4.420 nan 0.000 0.222 55 P C 0.946 178.552 177.300 0.510 0.000 1.147 55 P CA 1.082 64.462 63.100 0.467 0.000 0.790 55 P CB 0.248 32.256 31.700 0.514 0.000 0.780 56 D N 0.048 120.695 120.400 0.412 0.000 2.178 56 D HA -0.162 4.477 4.640 -0.000 0.000 0.201 56 D C 1.854 178.239 176.300 0.142 0.000 0.980 56 D CA 0.980 55.088 54.000 0.180 0.000 0.842 56 D CB -0.907 39.810 40.800 -0.138 0.000 0.948 56 D HN 0.211 nan 8.370 nan 0.000 0.472 57 I N 0.694 121.412 120.570 0.247 0.000 2.208 57 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 57 I C 2.430 178.696 176.117 0.248 0.000 1.097 57 I CA 0.757 62.258 61.300 0.335 0.000 1.363 57 I CB -0.202 37.972 38.000 0.291 0.000 1.051 57 I HN -0.011 nan 8.210 nan 0.000 0.413 58 I N -0.004 120.700 120.570 0.223 0.000 2.252 58 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 58 I C 2.514 178.663 176.117 0.052 0.000 1.102 58 I CA 1.636 63.059 61.300 0.205 0.000 1.385 58 I CB -1.812 36.389 38.000 0.336 0.000 1.064 58 I HN 0.391 nan 8.210 nan 0.000 0.414 59 H N 1.216 120.076 119.070 -0.349 0.000 2.265 59 H HA -0.197 4.358 4.556 -0.000 0.000 0.295 59 H C 2.454 177.547 175.328 -0.391 0.000 1.084 59 H CA 2.276 57.820 56.048 -0.839 0.000 1.261 59 H CB 0.160 29.356 29.762 -0.943 0.000 1.360 59 H HN 0.189 nan 8.280 nan 0.000 0.487 60 I N 0.264 120.609 120.570 -0.375 0.000 2.226 60 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 60 I C 2.783 178.788 176.117 -0.186 0.000 1.100 60 I CA 1.030 62.061 61.300 -0.449 0.000 1.374 60 I CB -0.253 37.308 38.000 -0.732 0.000 1.057 60 I HN 0.191 nan 8.210 nan 0.000 0.413 61 S N 0.855 116.568 115.700 0.023 0.000 2.359 61 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 61 S C 2.020 176.622 174.600 0.003 0.000 1.035 61 S CA 1.360 59.611 58.200 0.086 0.000 1.018 61 S CB -0.391 62.883 63.200 0.122 0.000 0.876 61 S HN 0.348 nan 8.310 nan 0.000 0.448 62 L N 0.898 122.112 121.223 -0.016 0.000 2.109 62 L HA -0.009 4.330 4.340 -0.000 0.000 0.207 62 L C 2.179 179.021 176.870 -0.047 0.000 1.086 62 L CA 0.707 55.545 54.840 -0.003 0.000 0.760 62 L CB -0.459 41.642 42.059 0.071 0.000 0.910 62 L HN 0.294 nan 8.230 nan 0.000 0.437 63 L N -0.290 120.856 121.223 -0.128 0.000 2.042 63 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 63 L C 2.333 179.156 176.870 -0.077 0.000 1.076 63 L CA 1.168 55.925 54.840 -0.139 0.000 0.749 63 L CB -0.618 41.275 42.059 -0.277 0.000 0.893 63 L HN 0.390 nan 8.230 nan 0.000 0.432 64 N N 0.244 118.905 118.700 -0.064 0.000 2.080 64 N HA -0.108 4.632 4.740 -0.000 0.000 0.189 64 N C 1.898 177.394 175.510 -0.024 0.000 1.036 64 N CA 1.298 54.343 53.050 -0.008 0.000 0.846 64 N CB -0.233 38.257 38.487 0.006 0.000 1.015 64 N HN 0.263 nan 8.380 nan 0.000 0.423 65 I N 1.001 121.538 120.570 -0.055 0.000 2.127 65 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 65 I C 2.039 178.107 176.117 -0.082 0.000 1.075 65 I CA 0.963 62.217 61.300 -0.077 0.000 1.334 65 I CB -0.278 37.689 38.000 -0.056 0.000 1.040 65 I HN 0.058 nan 8.210 nan 0.000 0.405 66 L N 0.066 121.246 121.223 -0.070 0.000 2.191 66 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 66 L C 1.727 178.488 176.870 -0.182 0.000 1.103 66 L CA 1.242 56.023 54.840 -0.097 0.000 0.769 66 L CB -0.437 41.596 42.059 -0.043 0.000 0.908 66 L HN 0.266 nan 8.230 nan 0.000 0.438 67 D N -0.604 119.729 120.400 -0.111 0.000 2.339 67 D HA -0.022 4.618 4.640 -0.000 0.000 0.217 67 D C 0.924 177.177 176.300 -0.078 0.000 1.050 67 D CA -0.009 53.940 54.000 -0.085 0.000 0.856 67 D CB 0.277 41.123 40.800 0.076 0.000 0.922 67 D HN 0.184 nan 8.370 nan 0.000 0.518 68 S N -0.364 115.296 115.700 -0.067 0.000 2.562 68 S HA 0.146 4.616 4.470 -0.000 0.000 0.281 68 S C -1.605 173.022 174.600 0.044 0.000 1.333 68 S CA -1.018 57.251 58.200 0.115 0.000 1.052 68 S CB 1.522 64.770 63.200 0.080 0.000 0.884 68 S HN -0.104 nan 8.310 nan 0.000 0.506 69 P HA -0.146 nan 4.420 nan 0.000 0.216 69 P C 1.496 178.831 177.300 0.058 0.000 1.154 69 P CA 0.684 63.893 63.100 0.181 0.000 0.865 69 P CB -0.059 31.702 31.700 0.101 0.000 0.789 70 I N -0.523 120.042 120.570 -0.010 0.000 2.335 70 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 70 I C 1.877 177.994 176.117 -0.001 0.000 1.129 70 I CA 1.737 63.026 61.300 -0.019 0.000 1.402 70 I CB -0.677 37.290 38.000 -0.055 0.000 1.069 70 I HN -0.124 nan 8.210 nan 0.000 0.424 71 N N -0.689 117.976 118.700 -0.057 0.000 2.250 71 N HA -0.188 4.552 4.740 -0.000 0.000 0.181 71 N C 1.967 177.429 175.510 -0.080 0.000 1.017 71 N CA 1.270 54.264 53.050 -0.092 0.000 0.866 71 N CB -0.167 38.219 38.487 -0.168 0.000 0.985 71 N HN 0.412 nan 8.380 nan 0.000 0.429 72 H N 0.369 119.457 119.070 0.029 0.000 2.421 72 H HA -0.003 4.552 4.556 -0.000 0.000 0.298 72 H C 0.979 176.320 175.328 0.022 0.000 1.087 72 H CA 1.068 57.131 56.048 0.026 0.000 1.330 72 H CB 0.027 29.806 29.762 0.028 0.000 1.388 72 H HN 0.530 nan 8.280 nan 0.000 0.526 73 E N 0.767 121.042 120.200 0.125 0.000 2.511 73 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 73 E C 0.354 176.989 176.600 0.059 0.000 1.066 73 E CA -0.114 56.333 56.400 0.077 0.000 0.871 73 E CB 0.327 30.060 29.700 0.055 0.000 0.863 73 E HN 0.143 nan 8.360 nan 0.000 0.520 74 K N -0.028 120.404 120.400 0.053 0.000 3.230 74 K HA -0.217 4.103 4.320 -0.000 0.000 0.285 74 K C 0.009 176.636 176.600 0.046 0.000 1.196 74 K CA 0.742 57.053 56.287 0.040 0.000 0.838 74 K CB -1.493 31.029 32.500 0.037 0.000 1.262 74 K HN 0.234 nan 8.250 nan 0.000 0.492 75 K N 0.340 120.780 120.400 0.067 0.000 2.397 75 K HA 0.251 4.571 4.320 -0.000 0.000 0.202 75 K C 0.513 177.213 176.600 0.167 0.000 1.022 75 K CA 0.091 56.441 56.287 0.106 0.000 1.141 75 K CB 0.393 32.983 32.500 0.151 0.000 0.857 75 K HN 0.104 nan 8.250 nan 0.000 0.514 76 L N 1.348 122.638 121.223 0.111 0.000 2.362 76 L HA 0.360 4.699 4.340 -0.000 0.000 0.271 76 L C -0.598 176.308 176.870 0.061 0.000 1.002 76 L CA -0.995 53.917 54.840 0.121 0.000 0.818 76 L CB 1.641 43.741 42.059 0.070 0.000 1.298 76 L HN 0.037 nan 8.230 nan 0.000 0.420 77 N N 3.853 122.604 118.700 0.085 0.000 2.408 77 N HA 0.571 5.311 4.740 -0.000 0.000 0.280 77 N C -0.946 174.510 175.510 -0.091 0.000 1.002 77 N CA -0.324 52.717 53.050 -0.016 0.000 0.907 77 N CB 2.577 41.138 38.487 0.122 0.000 1.161 77 N HN 0.410 nan 8.380 nan 0.000 0.488 78 I N 2.575 122.939 120.570 -0.344 0.000 2.406 78 I HA 0.363 4.532 4.170 -0.000 0.000 0.290 78 I C -1.050 174.788 176.117 -0.464 0.000 0.999 78 I CA -0.685 60.476 61.300 -0.232 0.000 1.124 78 I CB 0.848 38.777 38.000 -0.118 0.000 1.289 78 I HN 0.325 nan 8.210 nan 0.000 0.441 79 Y N 5.863 126.212 120.300 0.081 0.000 2.442 79 Y HA 0.543 5.093 4.550 -0.001 0.000 0.344 79 Y C -0.390 175.575 175.900 0.108 0.000 0.976 79 Y CA -1.050 57.105 58.100 0.090 0.000 1.040 79 Y CB 1.985 40.500 38.460 0.092 0.000 1.228 79 Y HN 0.234 nan 8.280 nan 0.000 0.451 80 I N 3.623 124.348 120.570 0.258 0.000 2.328 80 I HA 0.149 4.318 4.170 -0.000 0.000 0.287 80 I C -0.155 176.108 176.117 0.244 0.000 1.012 80 I CA -0.561 60.871 61.300 0.220 0.000 1.195 80 I CB 0.631 38.733 38.000 0.170 0.000 1.350 80 I HN 0.711 nan 8.210 nan 0.000 0.464 81 H N 6.064 125.228 119.070 0.156 0.000 2.467 81 H HA 0.464 5.019 4.556 -0.000 0.000 0.326 81 H C -0.640 174.772 175.328 0.139 0.000 1.094 81 H CA -0.183 55.940 56.048 0.124 0.000 1.253 81 H CB 1.621 31.437 29.762 0.090 0.000 1.439 81 H HN 0.688 nan 8.280 nan 0.000 0.479 82 T N 1.283 115.546 114.554 -0.484 0.000 2.948 82 T HA 0.053 4.403 4.350 -0.000 0.000 0.285 82 T C 1.178 175.688 174.700 -0.317 0.000 1.019 82 T CA -0.777 61.190 62.100 -0.222 0.000 1.013 82 T CB 0.992 69.831 68.868 -0.049 0.000 1.117 82 T HN 0.685 nan 8.240 nan 0.000 0.533 83 Y N 1.452 121.682 120.300 -0.117 0.000 2.151 83 Y HA -0.148 4.401 4.550 -0.001 0.000 0.284 83 Y C 1.752 177.617 175.900 -0.060 0.000 1.166 83 Y CA 2.340 60.410 58.100 -0.051 0.000 1.163 83 Y CB -0.122 38.343 38.460 0.010 0.000 0.974 83 Y HN 0.792 nan 8.280 nan 0.000 0.511 84 D N -1.127 119.322 120.400 0.082 0.000 2.434 84 D HA 0.010 4.650 4.640 -0.000 0.000 0.232 84 D C -0.491 175.794 176.300 -0.025 0.000 1.166 84 D CA 0.460 54.485 54.000 0.042 0.000 0.830 84 D CB -0.799 40.072 40.800 0.118 0.000 0.960 84 D HN 0.294 nan 8.370 nan 0.000 0.497 85 D N 0.429 120.766 120.400 -0.105 0.000 2.705 85 D HA -0.163 4.477 4.640 -0.000 0.000 0.240 85 D C -0.490 175.825 176.300 0.025 0.000 1.137 85 D CA 0.765 54.765 54.000 -0.001 0.000 0.677 85 D CB -1.046 39.804 40.800 0.082 0.000 1.049 85 D HN 0.522 nan 8.370 nan 0.000 0.427 86 K N -0.477 119.909 120.400 -0.022 0.000 2.208 86 K HA 0.713 5.032 4.320 -0.000 0.000 0.247 86 K C -0.134 176.509 176.600 0.072 0.000 0.953 86 K CA -0.872 55.437 56.287 0.036 0.000 0.837 86 K CB 2.614 35.130 32.500 0.027 0.000 1.131 86 K HN -0.152 nan 8.250 nan 0.000 0.431 87 V N 3.630 123.616 119.914 0.120 0.000 2.483 87 V HA 0.337 4.457 4.120 -0.000 0.000 0.297 87 V C -0.784 175.405 176.094 0.159 0.000 1.027 87 V CA -0.852 61.554 62.300 0.176 0.000 0.855 87 V CB 1.333 33.272 31.823 0.192 0.000 0.995 87 V HN 0.552 nan 8.190 nan 0.000 0.424 88 L N 4.760 126.082 121.223 0.165 0.000 2.272 88 L HA 0.573 4.912 4.340 -0.000 0.000 0.289 88 L C 0.061 177.014 176.870 0.139 0.000 1.032 88 L CA -0.487 54.427 54.840 0.123 0.000 0.810 88 L CB 1.373 43.483 42.059 0.084 0.000 1.205 88 L HN 0.551 nan 8.230 nan 0.000 0.422 89 K N 4.422 124.880 120.400 0.096 0.000 2.248 89 K HA 0.408 4.727 4.320 -0.000 0.000 0.281 89 K C -0.733 175.811 176.600 -0.093 0.000 1.054 89 K CA -0.648 55.613 56.287 -0.044 0.000 0.903 89 K CB 0.870 33.379 32.500 0.016 0.000 1.077 89 K HN 0.435 nan 8.250 nan 0.000 0.474 90 I N 4.346 124.821 120.570 -0.158 0.000 2.297 90 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 90 I C 0.418 176.467 176.117 -0.114 0.000 1.033 90 I CA -0.652 60.590 61.300 -0.097 0.000 1.253 90 I CB 0.602 38.569 38.000 -0.055 0.000 1.396 90 I HN 0.721 nan 8.210 nan 0.000 0.476 91 N N 8.857 127.505 118.700 -0.087 0.000 2.412 91 N HA 0.023 4.763 4.740 -0.000 0.000 0.258 91 N C -1.676 173.799 175.510 -0.058 0.000 1.236 91 N CA -0.866 52.140 53.050 -0.073 0.000 0.882 91 N CB 1.551 39.995 38.487 -0.071 0.000 1.066 91 N HN 0.255 nan 8.380 nan 0.000 0.465 92 P HA -0.138 nan 4.420 nan 0.000 0.218 92 P C 0.062 177.351 177.300 -0.018 0.000 1.146 92 P CA 1.485 64.564 63.100 -0.036 0.000 0.820 92 P CB 0.228 31.916 31.700 -0.019 0.000 0.778 93 E N -1.919 118.277 120.200 -0.006 0.000 2.463 93 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 93 E C 0.000 176.603 176.600 0.005 0.000 1.041 93 E CA 0.011 56.420 56.400 0.015 0.000 0.879 93 E CB -0.316 29.402 29.700 0.030 0.000 0.997 93 E HN 0.186 nan 8.360 nan 0.000 0.478 94 T N 2.022 116.565 114.554 -0.018 0.000 2.866 94 T HA 0.000 4.350 4.350 -0.000 0.000 0.293 94 T C 0.313 175.023 174.700 0.017 0.000 1.005 94 T CA 0.526 62.615 62.100 -0.017 0.000 1.162 94 T CB 0.282 69.139 68.868 -0.018 0.000 0.968 94 T HN 0.045 nan 8.240 nan 0.000 0.530 95 R N 2.578 123.095 120.500 0.028 0.000 2.280 95 R HA 0.326 4.666 4.340 -0.000 0.000 0.326 95 R C -0.553 175.787 176.300 0.068 0.000 1.080 95 R CA -0.743 55.386 56.100 0.049 0.000 1.002 95 R CB 0.366 30.697 30.300 0.051 0.000 1.136 95 R HN 0.374 nan 8.270 nan 0.000 0.509 96 L N 5.325 126.602 121.223 0.089 0.000 2.331 96 L HA 0.341 4.680 4.340 -0.000 0.000 0.278 96 L C -2.115 174.857 176.870 0.170 0.000 1.106 96 L CA -1.982 52.949 54.840 0.152 0.000 0.824 96 L CB 0.675 42.843 42.059 0.181 0.000 1.142 96 L HN 0.389 nan 8.230 nan 0.000 0.443 97 P HA 0.115 nan 4.420 nan 0.000 0.265 97 P C -0.200 177.270 177.300 0.284 0.000 1.193 97 P CA -0.020 63.193 63.100 0.188 0.000 0.765 97 P CB 0.577 32.371 31.700 0.157 0.000 0.823 98 R N 1.228 121.846 120.500 0.196 0.000 2.193 98 R HA 0.024 4.363 4.340 -0.000 0.000 0.213 98 R C 1.023 177.484 176.300 0.269 0.000 1.055 98 R CA 0.497 56.711 56.100 0.190 0.000 0.995 98 R CB -0.519 29.824 30.300 0.072 0.000 0.893 98 R HN 0.495 nan 8.270 nan 0.000 0.459 99 N N 0.484 119.301 118.700 0.194 0.000 2.442 99 N HA -0.116 4.624 4.740 -0.000 0.000 0.265 99 N C 0.387 175.983 175.510 0.144 0.000 1.138 99 N CA 0.069 53.215 53.050 0.161 0.000 0.956 99 N CB 0.470 39.019 38.487 0.103 0.000 1.067 99 N HN 0.053 nan 8.380 nan 0.000 0.474 100 Y N 5.774 126.086 120.300 0.020 0.000 2.114 100 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 100 Y C 1.263 177.228 175.900 0.107 0.000 1.165 100 Y CA 1.818 59.863 58.100 -0.091 0.000 1.148 100 Y CB -0.248 38.250 38.460 0.064 0.000 0.972 100 Y HN 0.568 nan 8.280 nan 0.000 0.504 101 F N 0.356 120.172 119.950 -0.223 0.000 2.186 101 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 101 F C 2.448 178.011 175.800 -0.396 0.000 1.090 101 F CA 1.335 59.091 58.000 -0.408 0.000 1.307 101 F CB -0.921 38.044 39.000 -0.059 0.000 1.019 101 F HN 0.044 nan 8.300 nan 0.000 0.489 102 R N -0.834 119.679 120.500 0.022 0.000 2.081 102 R HA -0.216 4.123 4.340 -0.000 0.000 0.235 102 R C 2.252 178.489 176.300 -0.104 0.000 1.131 102 R CA 1.742 57.834 56.100 -0.015 0.000 0.960 102 R CB -1.111 29.221 30.300 0.054 0.000 0.856 102 R HN 0.271 nan 8.270 nan 0.000 0.436 103 F N 1.939 121.725 119.950 -0.274 0.000 2.091 103 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 103 F C 1.939 177.502 175.800 -0.395 0.000 1.103 103 F CA 1.550 59.355 58.000 -0.325 0.000 1.228 103 F CB -0.349 38.313 39.000 -0.563 0.000 0.984 103 F HN -0.096 nan 8.300 nan 0.000 0.477 104 L N 0.080 120.867 121.223 -0.725 0.000 2.042 104 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 104 L C 2.851 179.241 176.870 -0.800 0.000 1.076 104 L CA 1.356 55.614 54.840 -0.969 0.000 0.749 104 L CB -1.684 39.504 42.059 -1.451 0.000 0.893 104 L HN 0.394 nan 8.230 nan 0.000 0.432 105 G N -0.200 108.209 108.800 -0.652 0.000 2.446 105 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.217 105 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.217 105 G C 0.937 175.724 174.900 -0.189 0.000 1.168 105 G CA 0.295 45.275 45.100 -0.201 0.000 0.771 105 G HN 0.097 nan 8.290 nan 0.000 0.551 109 K N 1.063 121.416 120.400 -0.079 0.000 2.026 109 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 109 K C 2.030 178.604 176.600 -0.044 0.000 1.048 109 K CA 1.721 57.977 56.287 -0.051 0.000 0.929 109 K CB 0.022 32.494 32.500 -0.046 0.000 0.713 109 K HN 0.006 nan 8.250 nan 0.000 0.439 110 V N 2.155 122.033 119.914 -0.060 0.000 2.282 110 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 110 V C 2.232 178.310 176.094 -0.027 0.000 1.057 110 V CA 1.746 64.020 62.300 -0.042 0.000 1.032 110 V CB -0.491 31.298 31.823 -0.057 0.000 0.645 110 V HN 0.292 nan 8.190 nan 0.000 0.447 111 L N -0.757 120.444 121.223 -0.037 0.000 2.275 111 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 111 L C 2.207 179.072 176.870 -0.008 0.000 1.119 111 L CA 1.276 56.106 54.840 -0.018 0.000 0.790 111 L CB -0.462 41.585 42.059 -0.021 0.000 0.919 111 L HN 0.295 nan 8.230 nan 0.000 0.443 112 K N -0.080 120.311 120.400 -0.014 0.000 2.444 112 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 112 K C 1.143 177.741 176.600 -0.004 0.000 1.024 112 K CA 0.534 56.816 56.287 -0.009 0.000 1.077 112 K CB 0.386 32.878 32.500 -0.014 0.000 0.833 112 K HN 0.345 nan 8.250 nan 0.000 0.517 113 G N 1.884 110.683 108.800 -0.002 0.000 2.141 113 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.242 113 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.242 113 G C -0.463 174.439 174.900 0.004 0.000 0.982 113 G CA -0.215 44.888 45.100 0.004 0.000 0.662 113 G HN 0.383 nan 8.290 nan 0.000 0.527 114 E N 0.561 120.760 120.200 -0.002 0.000 2.338 114 E HA 0.355 4.705 4.350 -0.000 0.000 0.272 114 E C 0.743 177.348 176.600 0.008 0.000 1.029 114 E CA -0.550 55.851 56.400 0.001 0.000 0.872 114 E CB 0.737 30.434 29.700 -0.005 0.000 1.015 114 E HN 0.308 nan 8.360 nan 0.000 0.417 115 R N 2.612 123.122 120.500 0.017 0.000 2.484 115 R HA 0.055 4.395 4.340 -0.000 0.000 0.293 115 R C -0.005 176.320 176.300 0.041 0.000 1.023 115 R CA 0.175 56.293 56.100 0.030 0.000 1.037 115 R CB 0.203 30.523 30.300 0.035 0.000 0.951 115 R HN 0.388 nan 8.270 nan 0.000 0.418 116 N N 1.902 120.627 118.700 0.042 0.000 2.399 116 N HA 0.010 4.750 4.740 -0.000 0.000 0.284 116 N C 0.637 176.181 175.510 0.057 0.000 1.025 116 N CA -0.415 52.664 53.050 0.049 0.000 0.885 116 N CB 0.928 39.410 38.487 -0.007 0.000 1.339 116 N HN 0.671 nan 8.380 nan 0.000 0.487 117 H N 3.579 122.652 119.070 0.005 0.000 2.521 117 H HA 0.037 4.593 4.556 -0.000 0.000 0.286 117 H C 0.641 175.974 175.328 0.009 0.000 1.034 117 H CA 0.778 56.831 56.048 0.008 0.000 1.278 117 H CB 0.414 30.181 29.762 0.008 0.000 1.386 117 H HN 0.488 nan 8.280 nan 0.000 0.567 118 L N 0.332 121.291 121.223 -0.440 0.000 2.556 118 L HA 0.315 4.655 4.340 -0.000 0.000 0.226 118 L C 0.281 177.066 176.870 -0.141 0.000 1.089 118 L CA 0.163 54.813 54.840 -0.316 0.000 0.864 118 L CB 0.542 42.369 42.059 -0.386 0.000 1.067 118 L HN 0.057 nan 8.230 nan 0.000 0.477 119 I N 0.194 120.705 120.570 -0.098 0.000 2.468 119 I HA 0.243 4.413 4.170 -0.000 0.000 0.284 119 I C -0.346 175.762 176.117 -0.015 0.000 1.038 119 I CA -0.541 60.731 61.300 -0.046 0.000 1.083 119 I CB 1.805 39.781 38.000 -0.040 0.000 1.223 119 I HN -0.150 nan 8.210 nan 0.000 0.443 123 E N 2.199 122.429 120.200 0.050 0.000 2.299 123 E HA 0.277 4.627 4.350 -0.000 0.000 0.272 123 E C -0.544 176.090 176.600 0.057 0.000 1.043 123 E CA 0.316 56.746 56.400 0.049 0.000 0.895 123 E CB 1.027 30.749 29.700 0.036 0.000 1.011 123 E HN 0.274 nan 8.360 nan 0.000 0.432 124 K N 1.200 121.647 120.400 0.077 0.000 2.592 124 K HA 0.096 4.416 4.320 -0.000 0.000 0.259 124 K C -0.909 175.767 176.600 0.127 0.000 0.937 124 K CA -0.357 55.978 56.287 0.080 0.000 0.874 124 K CB 0.950 33.496 32.500 0.076 0.000 1.339 124 K HN 0.484 nan 8.250 nan 0.000 0.425 125 T N 0.949 115.540 114.554 0.062 0.000 2.828 125 T HA 0.187 4.537 4.350 -0.000 0.000 0.290 125 T C 1.143 175.748 174.700 -0.157 0.000 1.019 125 T CA -0.527 61.591 62.100 0.029 0.000 1.031 125 T CB 0.702 69.557 68.868 -0.023 0.000 1.001 125 T HN 0.495 nan 8.240 nan 0.000 0.531 126 L N 0.791 121.728 121.223 -0.477 0.000 2.046 126 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 126 L C 2.463 179.168 176.870 -0.274 0.000 1.077 126 L CA 1.860 56.335 54.840 -0.609 0.000 0.747 126 L CB -1.179 40.457 42.059 -0.704 0.000 0.896 126 L HN 0.825 nan 8.230 nan 0.000 0.432 127 E N -0.145 119.938 120.200 -0.195 0.000 2.051 127 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 127 E C 1.923 178.461 176.600 -0.103 0.000 0.991 127 E CA 1.499 57.817 56.400 -0.136 0.000 0.799 127 E CB -0.328 29.296 29.700 -0.126 0.000 0.748 127 E HN 0.488 nan 8.360 nan 0.000 0.449 128 D N -0.056 120.293 120.400 -0.085 0.000 2.117 128 D HA -0.140 4.499 4.640 -0.000 0.000 0.197 128 D C 1.865 178.131 176.300 -0.056 0.000 0.987 128 D CA 0.549 54.523 54.000 -0.045 0.000 0.829 128 D CB -0.264 40.522 40.800 -0.024 0.000 0.961 128 D HN 0.072 nan 8.370 nan 0.000 0.460 129 L N 0.539 121.700 121.223 -0.102 0.000 2.012 129 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 129 L C 2.102 178.874 176.870 -0.163 0.000 1.073 129 L CA 1.504 56.252 54.840 -0.155 0.000 0.748 129 L CB -0.674 41.262 42.059 -0.206 0.000 0.891 129 L HN 0.034 nan 8.230 nan 0.000 0.431 130 L N -0.166 120.978 121.223 -0.133 0.000 2.042 130 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 130 L C 2.375 179.232 176.870 -0.023 0.000 1.076 130 L CA 1.479 56.265 54.840 -0.090 0.000 0.749 130 L CB -0.848 41.166 42.059 -0.075 0.000 0.893 130 L HN 0.416 nan 8.230 nan 0.000 0.432 131 N N -0.154 118.562 118.700 0.027 0.000 2.142 131 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 131 N C 1.745 177.289 175.510 0.056 0.000 1.023 131 N CA 1.123 54.255 53.050 0.137 0.000 0.852 131 N CB -0.179 38.465 38.487 0.263 0.000 0.998 131 N HN 0.403 nan 8.380 nan 0.000 0.424 132 E N 0.763 120.967 120.200 0.008 0.000 2.077 132 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 132 E C 1.813 178.396 176.600 -0.028 0.000 0.989 132 E CA 0.881 57.274 56.400 -0.012 0.000 0.800 132 E CB -0.163 29.523 29.700 -0.022 0.000 0.746 132 E HN 0.536 nan 8.360 nan 0.000 0.452 133 I N -1.368 119.164 120.570 -0.062 0.000 3.444 133 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 133 I C 0.218 176.322 176.117 -0.022 0.000 1.302 133 I CA 0.101 61.373 61.300 -0.048 0.000 1.368 133 I CB -0.184 37.750 38.000 -0.110 0.000 1.048 133 I HN -0.021 nan 8.210 nan 0.000 0.487 134 N N 1.833 120.522 118.700 -0.018 0.000 2.740 134 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 134 N C 0.055 175.560 175.510 -0.009 0.000 1.062 134 N CA 0.706 53.747 53.050 -0.015 0.000 0.704 134 N CB -1.113 37.357 38.487 -0.028 0.000 0.968 134 N HN 0.719 nan 8.380 nan 0.000 0.547 135 A N 0.184 123.001 122.820 -0.006 0.000 2.520 135 A HA 0.289 4.609 4.320 -0.000 0.000 0.245 135 A C 1.191 178.780 177.584 0.008 0.000 1.072 135 A CA 0.628 52.660 52.037 -0.009 0.000 0.761 135 A CB 0.423 19.409 19.000 -0.023 0.000 1.004 135 A HN 0.516 nan 8.150 nan 0.000 0.499 136 K N 0.880 121.279 120.400 -0.001 0.000 2.362 136 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 136 K C -0.163 176.444 176.600 0.011 0.000 1.198 136 K CA 0.557 56.848 56.287 0.007 0.000 0.908 136 K CB 0.378 32.872 32.500 -0.010 0.000 1.236 136 K HN 0.623 nan 8.250 nan 0.000 0.487 137 K N 1.950 122.354 120.400 0.007 0.000 2.473 137 K HA 0.383 4.703 4.320 -0.000 0.000 0.246 137 K C -1.040 175.640 176.600 0.134 0.000 1.011 137 K CA -0.143 56.174 56.287 0.050 0.000 0.984 137 K CB 1.315 33.785 32.500 -0.051 0.000 1.250 137 K HN 0.012 nan 8.250 nan 0.000 0.454 138 I N 2.102 122.740 120.570 0.113 0.000 2.359 138 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 138 I C 0.009 176.100 176.117 -0.045 0.000 0.987 138 I CA -0.720 60.581 61.300 0.000 0.000 1.225 138 I CB 1.768 39.755 38.000 -0.023 0.000 1.366 138 I HN 0.497 nan 8.210 nan 0.000 0.466 139 A N 7.918 130.565 122.820 -0.288 0.000 2.258 139 A HA 0.712 5.031 4.320 -0.000 0.000 0.316 139 A C -0.180 177.311 177.584 -0.155 0.000 1.279 139 A CA -0.456 51.335 52.037 -0.410 0.000 0.876 139 A CB 0.302 18.838 19.000 -0.773 0.000 1.170 139 A HN 0.660 nan 8.150 nan 0.000 0.520 143 K N 1.236 121.613 120.400 -0.038 0.000 2.280 143 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 143 K C 1.604 178.184 176.600 -0.033 0.000 1.047 143 K CA 2.123 58.389 56.287 -0.035 0.000 0.942 143 K CB -0.440 32.037 32.500 -0.039 0.000 0.739 143 K HN 0.586 nan 8.250 nan 0.000 0.457 144 T N -2.274 112.263 114.554 -0.028 0.000 3.118 144 T HA 0.131 4.481 4.350 -0.000 0.000 0.260 144 T C 1.140 175.830 174.700 -0.017 0.000 1.139 144 T CA -0.044 62.043 62.100 -0.022 0.000 1.085 144 T CB -0.183 68.674 68.868 -0.019 0.000 0.934 144 T HN 0.309 nan 8.240 nan 0.000 0.518 145 G N 0.905 109.695 108.800 -0.017 0.000 2.653 145 G HA2 0.364 4.324 3.960 -0.000 0.000 0.265 145 G HA3 0.364 4.324 3.960 -0.000 0.000 0.265 145 G C -0.543 174.354 174.900 -0.004 0.000 1.237 145 G CA -1.017 44.077 45.100 -0.011 0.000 0.946 145 G HN 0.553 nan 8.290 nan 0.000 0.522 146 K N -0.191 120.213 120.400 0.007 0.000 2.416 146 K HA 0.140 4.460 4.320 -0.000 0.000 0.283 146 K C 0.309 176.922 176.600 0.022 0.000 1.037 146 K CA -0.345 55.953 56.287 0.018 0.000 0.995 146 K CB 0.311 32.831 32.500 0.033 0.000 0.938 146 K HN 0.322 nan 8.250 nan 0.000 0.475 147 L N 4.921 126.157 121.223 0.022 0.000 2.500 147 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 147 L C -0.846 176.057 176.870 0.055 0.000 1.149 147 L CA 0.577 55.435 54.840 0.030 0.000 0.897 147 L CB 0.377 42.450 42.059 0.023 0.000 1.178 147 L HN 0.759 nan 8.230 nan 0.000 0.473 148 T N 3.592 118.181 114.554 0.059 0.000 2.841 148 T HA 0.222 4.572 4.350 -0.000 0.000 0.285 148 T C -0.474 174.284 174.700 0.097 0.000 0.991 148 T CA -0.451 61.704 62.100 0.093 0.000 0.966 148 T CB 0.925 69.848 68.868 0.092 0.000 0.962 148 T HN 0.431 nan 8.240 nan 0.000 0.438 149 H N 4.385 123.489 119.070 0.058 0.000 2.964 149 H HA 0.073 4.629 4.556 -0.000 0.000 0.328 149 H C -1.801 173.559 175.328 0.054 0.000 1.030 149 H CA -1.283 54.797 56.048 0.053 0.000 1.445 149 H CB 1.365 31.158 29.762 0.051 0.000 1.449 149 H HN 0.292 nan 8.280 nan 0.000 0.581 150 P HA -0.131 nan 4.420 nan 0.000 0.224 150 P C 1.317 178.678 177.300 0.101 0.000 1.142 150 P CA 1.155 64.232 63.100 -0.039 0.000 0.778 150 P CB 0.107 31.723 31.700 -0.140 0.000 0.764 151 K N -0.458 120.112 120.400 0.284 0.000 2.209 151 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 151 K C 1.239 177.947 176.600 0.179 0.000 1.048 151 K CA 0.966 57.401 56.287 0.246 0.000 0.940 151 K CB -0.286 32.375 32.500 0.268 0.000 0.729 151 K HN 0.054 nan 8.250 nan 0.000 0.451 152 L N 0.742 122.084 121.223 0.198 0.000 2.558 152 L HA 0.049 4.389 4.340 -0.000 0.000 0.225 152 L C 1.580 178.633 176.870 0.306 0.000 1.128 152 L CA 0.868 55.833 54.840 0.208 0.000 0.868 152 L CB -0.310 41.873 42.059 0.207 0.000 1.006 152 L HN 0.157 nan 8.230 nan 0.000 0.454 153 L N -0.773 120.622 121.223 0.287 0.000 2.187 153 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 153 L C 2.265 179.451 176.870 0.526 0.000 1.100 153 L CA 1.027 56.120 54.840 0.421 0.000 0.765 153 L CB -0.497 41.632 42.059 0.116 0.000 0.904 153 L HN 0.243 nan 8.230 nan 0.000 0.437 154 K N 0.271 120.852 120.400 0.303 0.000 2.360 154 K HA -0.172 4.147 4.320 -0.000 0.000 0.201 154 K C 1.583 178.374 176.600 0.317 0.000 1.046 154 K CA 0.986 57.459 56.287 0.309 0.000 0.945 154 K CB -0.024 32.599 32.500 0.206 0.000 0.750 154 K HN 0.483 nan 8.250 nan 0.000 0.464 155 E N -0.680 119.643 120.200 0.204 0.000 2.427 155 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 155 E C -0.294 176.192 176.600 -0.190 0.000 1.028 155 E CA 0.410 56.786 56.400 -0.039 0.000 0.864 155 E CB 0.150 29.732 29.700 -0.198 0.000 0.813 155 E HN 0.228 nan 8.360 nan 0.000 0.514 156 Y N 0.472 120.840 120.300 0.114 0.000 2.453 156 Y HA 0.096 4.646 4.550 -0.000 0.000 0.326 156 Y C 1.007 176.866 175.900 -0.068 0.000 1.186 156 Y CA -0.665 57.392 58.100 -0.071 0.000 1.200 156 Y CB 0.969 39.261 38.460 -0.281 0.000 1.247 156 Y HN -0.054 nan 8.280 nan 0.000 0.482 157 D N -2.194 118.199 120.400 -0.011 0.000 2.388 157 D HA 0.095 4.735 4.640 -0.000 0.000 0.208 157 D C -0.258 175.985 176.300 -0.095 0.000 1.035 157 D CA 0.331 54.328 54.000 -0.004 0.000 0.875 157 D CB 0.353 41.134 40.800 -0.032 0.000 0.984 157 D HN 0.347 nan 8.370 nan 0.000 0.508 158 T N -0.177 114.170 114.554 -0.345 0.000 2.921 158 T HA 0.492 4.842 4.350 -0.000 0.000 0.297 158 T C -1.402 172.957 174.700 -0.568 0.000 1.013 158 T CA -0.609 61.315 62.100 -0.294 0.000 0.990 158 T CB 1.286 70.093 68.868 -0.102 0.000 1.023 158 T HN -0.046 nan 8.240 nan 0.000 0.447 159 F N 2.480 122.464 119.950 0.057 0.000 2.507 159 F HA 0.666 5.193 4.527 -0.001 0.000 0.325 159 F C 0.050 175.844 175.800 -0.010 0.000 1.116 159 F CA -1.202 56.788 58.000 -0.017 0.000 0.930 159 F CB 1.275 40.246 39.000 -0.049 0.000 1.146 159 F HN 0.303 nan 8.300 nan 0.000 0.447 160 I N 4.757 125.396 120.570 0.116 0.000 2.406 160 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 160 I C -1.031 175.105 176.117 0.032 0.000 0.999 160 I CA -0.683 60.657 61.300 0.066 0.000 1.124 160 I CB 1.747 39.763 38.000 0.026 0.000 1.289 160 I HN 0.395 nan 8.210 nan 0.000 0.441 161 I N 4.524 125.102 120.570 0.014 0.000 2.498 161 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 161 I C 0.690 176.738 176.117 -0.115 0.000 1.032 161 I CA -0.263 60.998 61.300 -0.066 0.000 1.073 161 I CB 1.969 39.921 38.000 -0.079 0.000 1.251 161 I HN 0.594 nan 8.210 nan 0.000 0.426 162 G N 3.482 112.110 108.800 -0.286 0.000 2.299 162 G HA2 0.355 4.315 3.960 -0.000 0.000 0.256 162 G HA3 0.355 4.315 3.960 -0.000 0.000 0.256 162 G C 0.710 175.242 174.900 -0.612 0.000 1.259 162 G CA -0.298 44.412 45.100 -0.650 0.000 0.943 162 G HN 0.949 nan 8.290 nan 0.000 0.479 163 G N 1.912 110.579 108.800 -0.222 0.000 3.574 163 G HA2 0.465 4.425 3.960 -0.000 0.000 0.262 163 G HA3 0.465 4.425 3.960 -0.000 0.000 0.262 163 G C -0.165 174.797 174.900 0.103 0.000 1.231 163 G CA -0.413 44.672 45.100 -0.025 0.000 1.608 163 G HN 0.668 nan 8.290 nan 0.000 0.628 164 F N -2.518 117.492 119.950 0.100 0.000 2.662 164 F HA 0.678 5.204 4.527 -0.001 0.000 0.312 164 F C -2.192 173.657 175.800 0.082 0.000 1.113 164 F CA -2.999 55.067 58.000 0.109 0.000 0.951 164 F CB 1.106 40.180 39.000 0.123 0.000 1.344 164 F HN -0.119 nan 8.300 nan 0.000 0.462 165 P HA 0.041 nan 4.420 nan 0.000 0.219 165 P C -0.748 176.768 177.300 0.360 0.000 1.154 165 P CA 1.415 64.679 63.100 0.274 0.000 0.826 165 P CB 0.554 32.397 31.700 0.240 0.000 0.795 166 Y N -0.220 120.285 120.300 0.341 0.000 2.524 166 Y HA 0.528 5.077 4.550 -0.001 0.000 0.347 166 Y C 0.246 176.276 175.900 0.216 0.000 1.005 166 Y CA 0.500 58.733 58.100 0.222 0.000 1.025 166 Y CB 1.710 40.235 38.460 0.109 0.000 1.275 166 Y HN 0.369 nan 8.280 nan 0.000 0.460 167 G N 3.880 112.173 108.800 -0.845 0.000 2.447 167 G HA2 0.006 3.966 3.960 -0.000 0.000 0.220 167 G HA3 0.006 3.966 3.960 -0.000 0.000 0.220 167 G C -1.774 173.025 174.900 -0.168 0.000 1.261 167 G CA -0.484 44.206 45.100 -0.684 0.000 1.000 167 G HN 0.764 nan 8.290 nan 0.000 0.515 168 K N -0.726 119.611 120.400 -0.106 0.000 2.464 168 K HA 0.637 4.957 4.320 -0.000 0.000 0.253 168 K C -0.746 175.928 176.600 0.122 0.000 0.933 168 K CA -0.965 55.364 56.287 0.072 0.000 0.801 168 K CB 2.101 34.596 32.500 -0.008 0.000 1.271 168 K HN 0.739 nan 8.250 nan 0.000 0.430 169 L N 3.761 125.164 121.223 0.299 0.000 2.477 169 L HA 0.170 4.510 4.340 -0.000 0.000 0.272 169 L C -0.723 176.202 176.870 0.091 0.000 1.157 169 L CA 0.712 55.705 54.840 0.255 0.000 0.889 169 L CB 0.204 42.425 42.059 0.269 0.000 1.158 169 L HN 0.474 nan 8.230 nan 0.000 0.473 170 K N 6.406 126.833 120.400 0.044 0.000 2.213 170 K HA 0.564 4.883 4.320 -0.000 0.000 0.270 170 K C -0.973 175.627 176.600 -0.001 0.000 1.002 170 K CA -0.397 55.895 56.287 0.007 0.000 0.868 170 K CB 1.781 34.271 32.500 -0.017 0.000 1.093 170 K HN 0.562 nan 8.250 nan 0.000 0.454 171 I N 2.027 122.589 120.570 -0.014 0.000 2.619 171 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 171 I C -1.179 174.912 176.117 -0.044 0.000 1.100 171 I CA -0.882 60.398 61.300 -0.034 0.000 1.043 171 I CB 1.802 39.781 38.000 -0.036 0.000 1.239 171 I HN 0.542 nan 8.210 nan 0.000 0.420 172 N N 6.541 125.206 118.700 -0.059 0.000 2.555 172 N HA 0.154 4.894 4.740 -0.000 0.000 0.244 172 N C 0.438 175.901 175.510 -0.079 0.000 1.114 172 N CA 0.121 53.132 53.050 -0.064 0.000 0.963 172 N CB 0.622 39.068 38.487 -0.070 0.000 1.276 172 N HN 0.574 nan 8.380 nan 0.000 0.510 173 K N 1.706 122.067 120.400 -0.066 0.000 2.362 173 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 173 K C 0.799 177.344 176.600 -0.092 0.000 1.046 173 K CA 0.976 57.222 56.287 -0.069 0.000 0.952 173 K CB 0.356 32.829 32.500 -0.044 0.000 0.753 173 K HN 0.565 nan 8.250 nan 0.000 0.466 174 E N 0.744 120.889 120.200 -0.093 0.000 2.427 174 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 174 E C 1.023 177.519 176.600 -0.172 0.000 1.028 174 E CA 0.680 57.015 56.400 -0.110 0.000 0.864 174 E CB 0.209 29.861 29.700 -0.080 0.000 0.813 174 E HN 0.204 nan 8.360 nan 0.000 0.514 175 K N 0.280 120.570 120.400 -0.184 0.000 2.358 175 K HA 0.140 4.460 4.320 -0.000 0.000 0.197 175 K C -0.409 175.982 176.600 -0.348 0.000 1.025 175 K CA -0.027 56.111 56.287 -0.249 0.000 1.104 175 K CB 1.259 33.658 32.500 -0.168 0.000 0.855 175 K HN -0.120 nan 8.250 nan 0.000 0.531 176 V N 1.628 121.363 119.914 -0.297 0.000 2.417 176 V HA 0.157 4.277 4.120 -0.000 0.000 0.291 176 V C 0.380 176.327 176.094 -0.246 0.000 1.024 176 V CA -0.539 61.617 62.300 -0.241 0.000 0.861 176 V CB 1.085 32.839 31.823 -0.115 0.000 0.985 176 V HN 0.092 nan 8.190 nan 0.000 0.436 177 F N 2.663 122.594 119.950 -0.032 0.000 2.206 177 F HA 0.144 4.671 4.527 -0.001 0.000 0.298 177 F C 1.975 177.761 175.800 -0.024 0.000 1.090 177 F CA 1.036 59.020 58.000 -0.027 0.000 1.323 177 F CB -0.457 38.526 39.000 -0.027 0.000 1.028 177 F HN 0.612 nan 8.300 nan 0.000 0.492 178 G N -0.422 108.463 108.800 0.142 0.000 2.634 178 G HA2 0.143 4.102 3.960 -0.000 0.000 0.255 178 G HA3 0.143 4.102 3.960 -0.000 0.000 0.255 178 G C -1.246 173.679 174.900 0.043 0.000 1.205 178 G CA -0.406 44.739 45.100 0.075 0.000 0.884 178 G HN 0.145 nan 8.290 nan 0.000 0.549 179 D N -0.795 119.628 120.400 0.038 0.000 2.277 179 D HA 0.314 4.953 4.640 -0.000 0.000 0.249 179 D C 0.061 176.388 176.300 0.046 0.000 1.134 179 D CA -0.264 53.758 54.000 0.037 0.000 0.863 179 D CB 0.564 41.386 40.800 0.037 0.000 1.143 179 D HN 0.153 nan 8.370 nan 0.000 0.458 180 I N 4.354 124.944 120.570 0.033 0.000 2.339 180 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 180 I C 0.023 176.164 176.117 0.041 0.000 0.994 180 I CA -0.776 60.540 61.300 0.027 0.000 1.191 180 I CB 1.136 39.134 38.000 -0.002 0.000 1.343 180 I HN 0.132 nan 8.210 nan 0.000 0.458 181 K N 6.508 126.941 120.400 0.055 0.000 2.323 181 K HA 0.409 4.729 4.320 -0.000 0.000 0.259 181 K C -0.703 175.888 176.600 -0.015 0.000 0.947 181 K CA -0.646 55.673 56.287 0.055 0.000 0.819 181 K CB 2.094 34.692 32.500 0.162 0.000 1.109 181 K HN 0.537 nan 8.250 nan 0.000 0.429 182 E N 3.139 123.335 120.200 -0.007 0.000 2.223 182 E HA 0.210 4.560 4.350 -0.000 0.000 0.282 182 E C -0.171 176.413 176.600 -0.027 0.000 1.046 182 E CA -0.241 56.146 56.400 -0.023 0.000 0.857 182 E CB 0.770 30.464 29.700 -0.010 0.000 1.055 182 E HN 0.223 nan 8.360 nan 0.000 0.409 183 I N 2.080 122.619 120.570 -0.052 0.000 2.465 183 I HA 0.169 4.338 4.170 -0.000 0.000 0.291 183 I C 0.077 176.173 176.117 -0.036 0.000 1.014 183 I CA -0.507 60.765 61.300 -0.047 0.000 1.093 183 I CB 1.647 39.585 38.000 -0.104 0.000 1.267 183 I HN 0.323 nan 8.210 nan 0.000 0.431 184 S N 4.966 120.656 115.700 -0.016 0.000 2.509 184 S HA 0.608 5.078 4.470 -0.000 0.000 0.297 184 S C 0.507 175.108 174.600 0.002 0.000 1.118 184 S CA -0.529 57.664 58.200 -0.011 0.000 1.074 184 S CB 0.925 64.120 63.200 -0.009 0.000 1.038 184 S HN 0.453 nan 8.310 nan 0.000 0.498 185 I N 2.101 122.675 120.570 0.007 0.000 4.082 185 I HA 0.563 4.733 4.170 -0.000 0.000 0.337 185 I C -0.540 175.650 176.117 0.122 0.000 1.352 185 I CA -0.357 60.952 61.300 0.014 0.000 1.097 185 I CB -0.053 37.915 38.000 -0.052 0.000 1.048 185 I HN 0.501 nan 8.210 nan 0.000 0.393 186 Y N 2.091 122.353 120.300 -0.064 0.000 2.521 186 Y HA 0.230 4.779 4.550 -0.000 0.000 0.326 186 Y C 0.476 176.351 175.900 -0.043 0.000 1.176 186 Y CA -1.858 56.209 58.100 -0.055 0.000 1.079 186 Y CB 1.005 39.426 38.460 -0.066 0.000 1.341 186 Y HN 0.163 nan 8.280 nan 0.000 0.456 187 N N 2.643 120.996 118.700 -0.578 0.000 2.573 187 N HA -0.078 4.662 4.740 -0.000 0.000 0.187 187 N C -0.061 175.216 175.510 -0.389 0.000 1.107 187 N CA 0.567 53.360 53.050 -0.429 0.000 0.918 187 N CB 0.696 38.943 38.487 -0.400 0.000 0.966 187 N HN 0.486 nan 8.380 nan 0.000 0.448 188 K N 0.248 120.362 120.400 -0.476 0.000 2.281 188 K HA 0.425 4.745 4.320 -0.000 0.000 0.242 188 K C -0.388 176.208 176.600 -0.008 0.000 0.971 188 K CA -0.730 55.450 56.287 -0.178 0.000 0.834 188 K CB 1.979 34.422 32.500 -0.096 0.000 1.181 188 K HN 0.035 nan 8.250 nan 0.000 0.435 189 G N 3.246 112.042 108.800 -0.008 0.000 2.334 189 G HA2 0.284 4.244 3.960 -0.000 0.000 0.261 189 G HA3 0.284 4.244 3.960 -0.000 0.000 0.261 189 G C -0.376 174.516 174.900 -0.012 0.000 1.257 189 G CA -0.194 44.898 45.100 -0.014 0.000 0.935 189 G HN 0.411 nan 8.290 nan 0.000 0.480 193 W N 1.148 122.394 121.300 -0.090 0.000 2.374 193 W HA 0.086 4.746 4.660 -0.001 0.000 0.288 193 W C 1.391 177.845 176.519 -0.109 0.000 1.218 193 W CA 2.100 59.386 57.345 -0.098 0.000 1.245 193 W CB -1.285 28.121 29.460 -0.090 0.000 1.126 193 W HN 0.101 nan 8.180 nan 0.000 0.545 194 T N 1.580 116.008 114.554 -0.211 0.000 2.777 194 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 194 T C 1.968 176.576 174.700 -0.153 0.000 1.040 194 T CA 2.131 64.159 62.100 -0.120 0.000 1.141 194 T CB -0.648 68.079 68.868 -0.235 0.000 0.868 194 T HN 0.062 nan 8.240 nan 0.000 0.444 195 V N 1.042 120.834 119.914 -0.203 0.000 2.295 195 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 195 V C 2.857 178.829 176.094 -0.203 0.000 1.049 195 V CA 1.378 63.565 62.300 -0.189 0.000 1.024 195 V CB -0.932 30.782 31.823 -0.183 0.000 0.648 195 V HN 0.590 nan 8.190 nan 0.000 0.447 196 C N 0.926 120.123 119.300 -0.172 0.000 2.398 196 C HA -0.137 4.323 4.460 -0.000 0.000 0.276 196 C C 2.980 177.786 174.990 -0.307 0.000 1.222 196 C CA 1.034 59.938 59.018 -0.190 0.000 1.746 196 C CB -1.746 25.934 27.740 -0.099 0.000 2.039 196 C HN 0.702 nan 8.230 nan 0.000 0.470 197 G N 0.262 108.888 108.800 -0.290 0.000 2.446 197 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.217 197 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.217 197 G C 1.467 175.939 174.900 -0.713 0.000 1.168 197 G CA 0.975 45.734 45.100 -0.567 0.000 0.771 197 G HN 0.550 nan 8.290 nan 0.000 0.551 198 I N 0.470 120.840 120.570 -0.333 0.000 2.179 198 I HA -0.144 4.025 4.170 -0.000 0.000 0.242 198 I C 2.683 178.627 176.117 -0.288 0.000 1.088 198 I CA 0.774 61.940 61.300 -0.223 0.000 1.357 198 I CB -0.198 37.703 38.000 -0.166 0.000 1.051 198 I HN 0.155 nan 8.210 nan 0.000 0.409 199 I N -0.036 120.311 120.570 -0.371 0.000 2.127 199 I HA -0.374 3.796 4.170 -0.000 0.000 0.241 199 I C 2.692 178.506 176.117 -0.505 0.000 1.075 199 I CA 1.392 62.395 61.300 -0.496 0.000 1.334 199 I CB -0.472 37.154 38.000 -0.624 0.000 1.040 199 I HN 0.362 nan 8.210 nan 0.000 0.405 200 C N 0.025 119.011 119.300 -0.523 0.000 2.413 200 C HA -0.200 4.259 4.460 -0.000 0.000 0.276 200 C C 2.739 177.569 174.990 -0.267 0.000 1.248 200 C CA 0.721 59.467 59.018 -0.454 0.000 1.742 200 C CB -1.087 26.345 27.740 -0.513 0.000 2.017 200 C HN 0.478 nan 8.230 nan 0.000 0.481 201 Y N 0.341 120.600 120.300 -0.069 0.000 2.420 201 Y HA -0.010 4.540 4.550 -0.000 0.000 0.292 201 Y C 2.686 178.619 175.900 0.056 0.000 1.119 201 Y CA 0.684 58.827 58.100 0.072 0.000 1.229 201 Y CB -1.405 37.172 38.460 0.196 0.000 1.026 201 Y HN 0.180 nan 8.280 nan 0.000 0.554 202 S N 0.314 116.039 115.700 0.043 0.000 2.400 202 S HA -0.145 4.324 4.470 -0.000 0.000 0.232 202 S C 1.972 176.531 174.600 -0.067 0.000 1.025 202 S CA 1.174 59.370 58.200 -0.007 0.000 0.993 202 S CB -0.495 62.642 63.200 -0.105 0.000 0.808 202 S HN 0.403 nan 8.310 nan 0.000 0.478 203 L N 0.272 121.385 121.223 -0.184 0.000 2.240 203 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 203 L C 2.134 178.898 176.870 -0.176 0.000 1.106 203 L CA 0.690 55.389 54.840 -0.235 0.000 0.793 203 L CB -0.245 41.560 42.059 -0.422 0.000 0.927 203 L HN 0.224 nan 8.230 nan 0.000 0.446 204 S N -1.152 114.371 115.700 -0.295 0.000 2.470 204 S HA 0.203 4.673 4.470 -0.000 0.000 0.222 204 S C 0.245 174.443 174.600 -0.669 0.000 1.024 204 S CA 0.323 58.149 58.200 -0.625 0.000 0.931 204 S CB 0.221 62.709 63.200 -1.187 0.000 0.791 204 S HN 0.067 nan 8.310 nan 0.000 0.513 205 F N 0.000 119.982 119.950 0.054 0.000 2.286 205 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 205 F CA 0.000 58.029 58.000 0.048 0.000 1.383 205 F CB 0.000 39.025 39.000 0.042 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574