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 3h05_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIAIFGSA FNPPSLGHKS VIESLSHFDL VLLEPSIXXX XXXXMLDYPI DATA SEQUENCE RCKLVDAFIK DMGLSNVQRS DLEQALYXXX XSVTTYALLE KIQEIYPTAD DATA SEQUENCE ITFVIGPDNF FKFAKFYKAE EITERWTVMA CPEKVKIRST DIRNALIEGK DATA SEQUENCE DISTYTTPTV SELLLN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.205 0.000 1.302 2 K N 1.677 122.068 120.400 -0.015 0.000 2.214 2 K HA 0.259 4.580 4.320 0.002 0.000 0.201 2 K C 0.011 176.613 176.600 0.003 0.000 1.049 2 K CA 1.286 57.574 56.287 0.001 0.000 0.978 2 K CB 0.711 33.209 32.500 -0.003 0.000 0.842 2 K HN 0.376 nan 8.250 nan 0.000 0.474 3 K N 1.373 121.769 120.400 -0.005 0.000 2.367 3 K HA 0.345 4.666 4.320 0.002 0.000 0.263 3 K C -0.859 175.849 176.600 0.181 0.000 1.000 3 K CA -0.292 56.028 56.287 0.056 0.000 0.891 3 K CB 1.423 33.848 32.500 -0.125 0.000 1.117 3 K HN 0.119 nan 8.250 nan 0.000 0.443 4 I N 2.013 122.680 120.570 0.162 0.000 2.389 4 I HA 0.367 4.538 4.170 0.002 0.000 0.288 4 I C -0.154 175.965 176.117 0.004 0.000 0.999 4 I CA -0.993 60.330 61.300 0.039 0.000 1.129 4 I CB 1.986 39.907 38.000 -0.132 0.000 1.288 4 I HN 0.472 nan 8.210 nan 0.000 0.444 5 A N 7.355 130.058 122.820 -0.196 0.000 2.305 5 A HA 0.775 5.096 4.320 0.002 0.000 0.322 5 A C -0.856 176.625 177.584 -0.171 0.000 1.187 5 A CA -0.475 51.309 52.037 -0.422 0.000 0.825 5 A CB 1.122 19.491 19.000 -1.052 0.000 1.164 5 A HN 0.756 nan 8.150 nan 0.000 0.498 6 I N 2.235 122.770 120.570 -0.058 0.000 2.436 6 I HA 0.594 4.765 4.170 0.002 0.000 0.289 6 I C -1.729 174.481 176.117 0.154 0.000 1.010 6 I CA -0.762 60.589 61.300 0.085 0.000 1.098 6 I CB 1.099 39.176 38.000 0.128 0.000 1.266 6 I HN 0.580 nan 8.210 nan 0.000 0.434 7 F N 7.832 127.783 119.950 0.002 0.000 2.382 7 F HA 0.715 5.243 4.527 0.001 0.000 0.361 7 F C 0.087 175.961 175.800 0.123 0.000 1.109 7 F CA -1.392 56.596 58.000 -0.019 0.000 1.031 7 F CB 1.050 40.077 39.000 0.044 0.000 1.234 7 F HN 0.410 nan 8.300 nan 0.000 0.445 8 G N 2.968 111.777 108.800 0.014 0.000 2.356 8 G HA2 0.514 4.475 3.960 0.002 0.000 0.298 8 G HA3 0.514 4.475 3.960 0.002 0.000 0.298 8 G C -1.088 173.511 174.900 -0.501 0.000 1.145 8 G CA -0.346 44.711 45.100 -0.072 0.000 0.850 8 G HN 0.767 nan 8.290 nan 0.000 0.487 9 S N -0.179 115.104 115.700 -0.694 0.000 2.587 9 S HA 0.556 5.027 4.470 0.002 0.000 0.269 9 S C 1.076 175.276 174.600 -0.667 0.000 1.154 9 S CA 0.358 57.984 58.200 -0.956 0.000 0.824 9 S CB 1.164 63.190 63.200 -1.956 0.000 1.118 9 S HN 1.306 nan 8.310 nan 0.000 0.462 10 A N 1.477 124.047 122.820 -0.416 0.000 1.972 10 A HA 0.231 4.552 4.320 0.002 0.000 0.219 10 A C 0.583 178.084 177.584 -0.138 0.000 1.169 10 A CA 1.066 52.995 52.037 -0.181 0.000 0.635 10 A CB -1.094 17.852 19.000 -0.089 0.000 0.810 10 A HN 1.301 nan 8.150 nan 0.000 0.446 11 F N -1.197 118.614 119.950 -0.232 0.000 2.738 11 F HA -0.179 4.349 4.527 0.001 0.000 0.232 11 F C 0.391 176.081 175.800 -0.183 0.000 1.025 11 F CA 0.981 58.755 58.000 -0.378 0.000 0.895 11 F CB -1.910 36.817 39.000 -0.454 0.000 0.839 11 F HN 0.416 nan 8.300 nan 0.000 0.850 12 N N 1.367 120.084 118.700 0.029 0.000 2.696 12 N HA 0.324 5.065 4.740 0.002 0.000 0.308 12 N C -2.772 172.760 175.510 0.036 0.000 1.915 12 N CA -1.809 51.257 53.050 0.027 0.000 0.906 12 N CB 1.054 39.549 38.487 0.014 0.000 1.284 12 N HN 0.082 nan 8.380 nan 0.000 0.488 13 P HA 0.494 nan 4.420 nan 0.000 0.283 13 P C -2.950 174.362 177.300 0.021 0.000 1.278 13 P CA -1.641 61.470 63.100 0.018 0.000 0.834 13 P CB 0.710 32.418 31.700 0.013 0.000 1.150 14 P HA 0.023 nan 4.420 nan 0.000 0.265 14 P C -0.009 177.159 177.300 -0.220 0.000 1.187 14 P CA 0.659 63.506 63.100 -0.422 0.000 0.766 14 P CB 0.180 31.201 31.700 -1.131 0.000 0.820 15 S N 1.656 117.409 115.700 0.088 0.000 2.732 15 S HA 0.394 4.865 4.470 0.002 0.000 0.293 15 S C 0.995 175.749 174.600 0.256 0.000 1.159 15 S CA -0.912 57.370 58.200 0.137 0.000 0.847 15 S CB 0.685 63.930 63.200 0.075 0.000 1.169 15 S HN 0.209 nan 8.310 nan 0.000 0.501 16 L N 0.870 122.230 121.223 0.228 0.000 2.362 16 L HA 0.099 4.440 4.340 0.002 0.000 0.219 16 L C 2.572 179.543 176.870 0.167 0.000 1.134 16 L CA 1.233 56.215 54.840 0.236 0.000 0.807 16 L CB -1.206 40.958 42.059 0.175 0.000 0.927 16 L HN 0.990 nan 8.230 nan 0.000 0.447 17 G N -0.357 108.481 108.800 0.063 0.000 2.433 17 G HA2 -0.262 3.699 3.960 0.002 0.000 0.216 17 G HA3 -0.262 3.699 3.960 0.002 0.000 0.216 17 G C 1.173 176.096 174.900 0.040 0.000 1.186 17 G CA 0.774 45.855 45.100 -0.031 0.000 0.779 17 G HN 0.419 nan 8.290 nan 0.000 0.543 18 H N 0.148 119.370 119.070 0.254 0.000 2.352 18 H HA -0.015 4.542 4.556 0.002 0.000 0.299 18 H C 2.410 178.032 175.328 0.491 0.000 1.097 18 H CA 1.584 57.904 56.048 0.453 0.000 1.311 18 H CB 0.029 30.099 29.762 0.513 0.000 1.377 18 H HN 0.346 nan 8.280 nan 0.000 0.504 19 K N 0.917 121.713 120.400 0.662 0.000 2.103 19 K HA -0.189 4.132 4.320 0.002 0.000 0.207 19 K C 2.364 179.080 176.600 0.193 0.000 1.048 19 K CA 1.610 58.137 56.287 0.401 0.000 0.930 19 K CB -0.094 32.596 32.500 0.315 0.000 0.716 19 K HN 0.383 nan 8.250 nan 0.000 0.444 20 S N -0.276 115.518 115.700 0.156 0.000 2.419 20 S HA -0.091 4.380 4.470 0.002 0.000 0.233 20 S C 1.894 176.510 174.600 0.027 0.000 1.016 20 S CA 1.260 59.502 58.200 0.070 0.000 0.974 20 S CB -0.219 63.009 63.200 0.048 0.000 0.786 20 S HN 0.149 nan 8.310 nan 0.000 0.492 21 V N 1.569 121.497 119.914 0.023 0.000 2.331 21 V HA 0.072 4.193 4.120 0.002 0.000 0.242 21 V C 2.429 178.460 176.094 -0.106 0.000 1.034 21 V CA 1.438 63.672 62.300 -0.110 0.000 1.027 21 V CB -0.568 31.085 31.823 -0.284 0.000 0.667 21 V HN 0.455 nan 8.190 nan 0.000 0.457 22 I N 1.097 121.666 120.570 -0.003 0.000 2.286 22 I HA -0.249 3.922 4.170 0.002 0.000 0.248 22 I C 2.581 178.703 176.117 0.007 0.000 1.115 22 I CA 1.886 63.196 61.300 0.017 0.000 1.392 22 I CB -0.428 37.667 38.000 0.159 0.000 1.065 22 I HN 0.533 nan 8.210 nan 0.000 0.418 23 E N 0.939 121.150 120.200 0.019 0.000 2.409 23 E HA -0.173 4.178 4.350 0.002 0.000 0.198 23 E C 1.846 178.465 176.600 0.032 0.000 1.024 23 E CA 1.243 57.653 56.400 0.016 0.000 0.861 23 E CB -0.242 29.464 29.700 0.010 0.000 0.788 23 E HN 0.511 nan 8.360 nan 0.000 0.521 24 S N 0.513 116.231 115.700 0.030 0.000 2.603 24 S HA 0.080 4.551 4.470 0.002 0.000 0.220 24 S C 1.374 176.087 174.600 0.189 0.000 0.967 24 S CA -0.168 58.070 58.200 0.064 0.000 0.920 24 S CB -0.218 62.998 63.200 0.026 0.000 0.773 24 S HN 0.332 nan 8.310 nan 0.000 0.529 25 L N 2.294 123.619 121.223 0.169 0.000 2.928 25 L HA 0.306 4.647 4.340 0.002 0.000 0.246 25 L C 1.898 178.957 176.870 0.316 0.000 1.239 25 L CA 0.121 55.117 54.840 0.259 0.000 1.035 25 L CB -0.049 42.010 42.059 -0.000 0.000 1.360 25 L HN 0.409 nan 8.230 nan 0.000 0.529 26 S N -1.367 114.519 115.700 0.311 0.000 2.442 26 S HA -0.213 4.258 4.470 0.002 0.000 0.236 26 S C 1.650 176.380 174.600 0.218 0.000 1.007 26 S CA 1.235 59.556 58.200 0.201 0.000 0.965 26 S CB -0.643 62.627 63.200 0.117 0.000 0.773 26 S HN 0.758 nan 8.310 nan 0.000 0.504 27 H N -1.540 117.548 119.070 0.031 0.000 2.551 27 H HA 0.392 4.949 4.556 0.002 0.000 0.266 27 H C -0.122 175.067 175.328 -0.232 0.000 0.977 27 H CA -0.505 55.480 56.048 -0.106 0.000 1.163 27 H CB -0.348 29.308 29.762 -0.178 0.000 1.381 27 H HN 0.359 nan 8.280 nan 0.000 0.581 28 F N 1.880 121.709 119.950 -0.201 0.000 2.375 28 F HA 0.094 4.622 4.527 0.001 0.000 0.333 28 F C 1.126 176.873 175.800 -0.089 0.000 1.104 28 F CA -0.631 57.263 58.000 -0.176 0.000 1.149 28 F CB 1.085 39.960 39.000 -0.209 0.000 1.190 28 F HN 0.076 nan 8.300 nan 0.000 0.533 29 D N 1.056 121.498 120.400 0.071 0.000 2.183 29 D HA -0.015 4.626 4.640 0.002 0.000 0.203 29 D C 0.024 176.338 176.300 0.023 0.000 0.969 29 D CA 1.315 55.329 54.000 0.024 0.000 0.842 29 D CB 0.296 41.089 40.800 -0.011 0.000 0.957 29 D HN 0.126 nan 8.370 nan 0.000 0.484 30 L N 0.223 121.467 121.223 0.034 0.000 2.493 30 L HA 0.334 4.675 4.340 0.002 0.000 0.265 30 L C -1.624 175.238 176.870 -0.014 0.000 0.954 30 L CA -0.728 54.103 54.840 -0.014 0.000 0.844 30 L CB 2.487 44.486 42.059 -0.100 0.000 1.302 30 L HN -0.354 nan 8.230 nan 0.000 0.405 31 V N 6.075 125.978 119.914 -0.019 0.000 2.407 31 V HA 0.498 4.619 4.120 0.002 0.000 0.291 31 V C -0.319 175.774 176.094 -0.001 0.000 1.018 31 V CA -0.455 61.820 62.300 -0.042 0.000 0.842 31 V CB 1.598 33.400 31.823 -0.035 0.000 0.996 31 V HN 0.607 nan 8.190 nan 0.000 0.426 32 L N 6.005 127.237 121.223 0.016 0.000 2.282 32 L HA 0.559 4.900 4.340 0.002 0.000 0.288 32 L C -0.540 176.395 176.870 0.109 0.000 1.033 32 L CA -0.466 54.404 54.840 0.050 0.000 0.807 32 L CB 1.493 43.584 42.059 0.053 0.000 1.209 32 L HN 0.425 nan 8.230 nan 0.000 0.423 33 L N 3.506 124.772 121.223 0.072 0.000 2.255 33 L HA 0.359 4.700 4.340 0.002 0.000 0.289 33 L C -0.143 176.770 176.870 0.073 0.000 1.046 33 L CA -0.362 54.520 54.840 0.071 0.000 0.816 33 L CB 1.199 43.129 42.059 -0.215 0.000 1.197 33 L HN 0.540 nan 8.230 nan 0.000 0.427 34 E N 6.243 126.575 120.200 0.220 0.000 2.070 34 E HA 0.351 4.702 4.350 0.002 0.000 0.261 34 E C -2.514 174.265 176.600 0.298 0.000 0.926 34 E CA -2.085 54.438 56.400 0.205 0.000 0.760 34 E CB 1.126 30.930 29.700 0.172 0.000 1.133 34 E HN 0.190 nan 8.360 nan 0.000 0.420 35 P HA 0.081 nan 4.420 nan 0.000 0.276 35 P C -0.828 176.650 177.300 0.297 0.000 1.230 35 P CA -0.359 62.967 63.100 0.376 0.000 0.776 35 P CB 1.056 32.928 31.700 0.287 0.000 0.888 36 S N 3.440 119.237 115.700 0.161 0.000 2.549 36 S HA 0.317 4.788 4.470 0.002 0.000 0.279 36 S C 0.503 175.142 174.600 0.065 0.000 1.321 36 S CA -0.583 57.665 58.200 0.080 0.000 1.054 36 S CB -0.022 63.187 63.200 0.015 0.000 0.899 36 S HN 0.242 nan 8.310 nan 0.000 0.497 46 L N 3.878 125.114 121.223 0.022 0.000 2.292 46 L HA 0.653 4.994 4.340 0.002 0.000 0.284 46 L C 0.620 177.511 176.870 0.036 0.000 1.065 46 L CA -0.866 53.987 54.840 0.022 0.000 0.806 46 L CB 1.420 43.488 42.059 0.015 0.000 1.175 46 L HN 0.986 nan 8.230 nan 0.000 0.431 47 D N 0.810 121.232 120.400 0.038 0.000 2.363 47 D HA -0.132 4.509 4.640 0.002 0.000 0.240 47 D C 0.856 177.212 176.300 0.094 0.000 1.236 47 D CA -0.078 53.962 54.000 0.067 0.000 0.927 47 D CB 0.500 41.335 40.800 0.059 0.000 1.150 47 D HN 0.478 nan 8.370 nan 0.000 0.458 48 Y N 0.996 121.296 120.300 0.000 0.000 2.128 48 Y HA -0.037 4.514 4.550 0.002 0.000 0.284 48 Y C -1.018 174.882 175.900 0.000 0.000 1.154 48 Y CA 1.505 59.607 58.100 0.002 0.000 1.149 48 Y CB -1.414 37.047 38.460 0.002 0.000 0.976 48 Y HN 0.352 nan 8.280 nan 0.000 0.505 49 P HA -0.201 nan 4.420 nan 0.000 0.216 49 P C 1.946 179.161 177.300 -0.142 0.000 1.150 49 P CA 1.983 64.999 63.100 -0.141 0.000 0.837 49 P CB -0.170 31.518 31.700 -0.020 0.000 0.786 50 I N -0.819 119.704 120.570 -0.079 0.000 2.252 50 I HA -0.221 3.950 4.170 0.002 0.000 0.245 50 I C 2.294 178.356 176.117 -0.092 0.000 1.102 50 I CA 1.349 62.609 61.300 -0.066 0.000 1.385 50 I CB -0.002 37.981 38.000 -0.028 0.000 1.064 50 I HN -0.205 nan 8.210 nan 0.000 0.414 51 R N -0.214 120.225 120.500 -0.102 0.000 2.105 51 R HA -0.197 4.144 4.340 0.002 0.000 0.239 51 R C 2.383 178.572 176.300 -0.186 0.000 1.135 51 R CA 1.814 57.850 56.100 -0.106 0.000 0.967 51 R CB -0.765 29.510 30.300 -0.041 0.000 0.861 51 R HN 0.479 nan 8.270 nan 0.000 0.442 52 C N 0.584 119.700 119.300 -0.307 0.000 2.432 52 C HA -0.097 4.364 4.460 0.002 0.000 0.277 52 C C 2.593 177.471 174.990 -0.186 0.000 1.249 52 C CA 0.589 59.422 59.018 -0.309 0.000 1.725 52 C CB -0.630 26.852 27.740 -0.430 0.000 2.028 52 C HN 0.490 nan 8.230 nan 0.000 0.477 53 K N 0.595 120.908 120.400 -0.145 0.000 2.057 53 K HA -0.119 4.202 4.320 0.002 0.000 0.207 53 K C 1.888 178.447 176.600 -0.069 0.000 1.049 53 K CA 1.300 57.533 56.287 -0.089 0.000 0.931 53 K CB -0.232 32.228 32.500 -0.066 0.000 0.714 53 K HN 0.470 nan 8.250 nan 0.000 0.440 54 L N 0.426 121.603 121.223 -0.076 0.000 2.046 54 L HA -0.188 4.153 4.340 0.002 0.000 0.208 54 L C 2.374 179.209 176.870 -0.059 0.000 1.077 54 L CA 0.866 55.672 54.840 -0.056 0.000 0.747 54 L CB -0.427 41.593 42.059 -0.065 0.000 0.896 54 L HN 0.033 nan 8.230 nan 0.000 0.432 55 V N -0.252 119.581 119.914 -0.136 0.000 2.343 55 V HA -0.273 3.847 4.120 0.002 0.000 0.247 55 V C 2.132 178.195 176.094 -0.051 0.000 1.051 55 V CA 1.820 64.016 62.300 -0.174 0.000 1.036 55 V CB -0.505 31.089 31.823 -0.381 0.000 0.654 55 V HN 0.424 nan 8.190 nan 0.000 0.451 56 D N 0.532 120.891 120.400 -0.069 0.000 2.123 56 D HA -0.147 4.494 4.640 0.002 0.000 0.196 56 D C 2.235 178.531 176.300 -0.006 0.000 0.992 56 D CA 1.717 55.691 54.000 -0.042 0.000 0.833 56 D CB -0.359 40.410 40.800 -0.051 0.000 0.954 56 D HN 0.443 nan 8.370 nan 0.000 0.455 57 A N 0.419 123.249 122.820 0.015 0.000 1.902 57 A HA -0.179 4.142 4.320 0.002 0.000 0.217 57 A C 2.113 179.752 177.584 0.092 0.000 1.181 57 A CA 1.017 53.079 52.037 0.041 0.000 0.623 57 A CB -0.993 18.033 19.000 0.042 0.000 0.818 57 A HN 0.226 nan 8.150 nan 0.000 0.443 58 F N 0.768 120.681 119.950 -0.062 0.000 2.095 58 F HA -0.187 4.341 4.527 0.001 0.000 0.298 58 F C 1.977 177.748 175.800 -0.048 0.000 1.104 58 F CA 1.655 59.625 58.000 -0.049 0.000 1.232 58 F CB -0.358 38.590 39.000 -0.086 0.000 0.987 58 F HN 0.193 nan 8.300 nan 0.000 0.475 59 I N 0.133 120.661 120.570 -0.069 0.000 2.226 59 I HA -0.320 3.851 4.170 0.002 0.000 0.245 59 I C 2.589 178.630 176.117 -0.127 0.000 1.100 59 I CA 1.604 62.807 61.300 -0.161 0.000 1.374 59 I CB -0.600 37.347 38.000 -0.088 0.000 1.057 59 I HN 0.121 nan 8.210 nan 0.000 0.413 60 K N 0.949 121.308 120.400 -0.068 0.000 2.032 60 K HA -0.241 4.080 4.320 0.002 0.000 0.209 60 K C 1.670 178.233 176.600 -0.062 0.000 1.048 60 K CA 2.035 58.291 56.287 -0.051 0.000 0.927 60 K CB -0.081 32.404 32.500 -0.025 0.000 0.712 60 K HN 0.225 nan 8.250 nan 0.000 0.441 61 D N 0.515 120.877 120.400 -0.064 0.000 2.117 61 D HA -0.158 4.483 4.640 0.002 0.000 0.197 61 D C 1.965 178.200 176.300 -0.108 0.000 0.987 61 D CA 1.289 55.253 54.000 -0.059 0.000 0.829 61 D CB -0.088 40.705 40.800 -0.011 0.000 0.961 61 D HN 0.329 nan 8.370 nan 0.000 0.460 62 M N -0.527 118.948 119.600 -0.208 0.000 2.229 62 M HA -0.008 4.473 4.480 0.002 0.000 0.264 62 M C 1.340 177.563 176.300 -0.128 0.000 1.063 62 M CA 1.165 56.334 55.300 -0.219 0.000 1.114 62 M CB -0.090 32.288 32.600 -0.371 0.000 1.387 62 M HN 0.117 nan 8.290 nan 0.000 0.420 63 G N 1.979 110.715 108.800 -0.108 0.000 2.225 63 G HA2 -0.251 3.710 3.960 0.002 0.000 0.267 63 G HA3 -0.251 3.710 3.960 0.002 0.000 0.267 63 G C -0.118 174.747 174.900 -0.058 0.000 1.024 63 G CA -0.052 45.007 45.100 -0.068 0.000 0.784 63 G HN 0.420 nan 8.290 nan 0.000 0.507 64 L N 0.954 122.134 121.223 -0.071 0.000 2.264 64 L HA 0.388 4.729 4.340 0.002 0.000 0.289 64 L C 1.938 178.787 176.870 -0.035 0.000 1.044 64 L CA -0.098 54.714 54.840 -0.048 0.000 0.807 64 L CB 1.493 43.521 42.059 -0.052 0.000 1.192 64 L HN 0.298 nan 8.230 nan 0.000 0.425 65 S N 1.357 117.045 115.700 -0.019 0.000 2.419 65 S HA -0.180 4.291 4.470 0.002 0.000 0.233 65 S C 1.312 175.908 174.600 -0.007 0.000 1.016 65 S CA 1.289 59.482 58.200 -0.012 0.000 0.974 65 S CB -0.355 62.842 63.200 -0.005 0.000 0.786 65 S HN 0.868 nan 8.310 nan 0.000 0.492 66 N N 1.213 119.913 118.700 -0.000 0.000 2.336 66 N HA 0.073 4.814 4.740 0.002 0.000 0.189 66 N C -0.202 175.308 175.510 -0.000 0.000 1.113 66 N CA -0.047 53.008 53.050 0.008 0.000 0.858 66 N CB -0.295 38.210 38.487 0.029 0.000 0.970 66 N HN 0.359 nan 8.380 nan 0.000 0.471 67 V N 0.957 120.862 119.914 -0.014 0.000 2.439 67 V HA 0.367 4.488 4.120 0.002 0.000 0.282 67 V C -0.185 175.896 176.094 -0.022 0.000 1.039 67 V CA -0.581 61.708 62.300 -0.019 0.000 0.913 67 V CB 1.178 32.977 31.823 -0.040 0.000 0.983 67 V HN 0.204 nan 8.190 nan 0.000 0.460 68 Q N 2.670 122.463 119.800 -0.013 0.000 2.421 68 Q HA 0.525 4.866 4.340 0.002 0.000 0.280 68 Q C -0.783 175.206 176.000 -0.018 0.000 1.085 68 Q CA -0.964 54.831 55.803 -0.013 0.000 0.807 68 Q CB 3.020 31.763 28.738 0.008 0.000 1.405 68 Q HN 0.688 nan 8.270 nan 0.000 0.419 69 R N 0.968 121.449 120.500 -0.032 0.000 2.390 69 R HA 0.359 4.700 4.340 0.002 0.000 0.291 69 R C -0.703 175.598 176.300 0.002 0.000 1.070 69 R CA 0.078 56.151 56.100 -0.044 0.000 1.014 69 R CB 0.682 30.934 30.300 -0.080 0.000 1.007 69 R HN 0.742 nan 8.270 nan 0.000 0.466 70 S N 1.744 117.460 115.700 0.027 0.000 2.578 70 S HA 0.287 4.758 4.470 0.002 0.000 0.301 70 S C -0.537 174.110 174.600 0.078 0.000 1.091 70 S CA -0.871 57.365 58.200 0.060 0.000 1.032 70 S CB 1.869 65.117 63.200 0.079 0.000 1.064 70 S HN 0.731 nan 8.310 nan 0.000 0.508 71 D N 0.969 121.421 120.400 0.086 0.000 2.720 71 D HA 0.173 4.813 4.640 0.002 0.000 0.285 71 D C 1.080 177.433 176.300 0.090 0.000 1.359 71 D CA -0.471 53.601 54.000 0.120 0.000 0.818 71 D CB -0.561 40.309 40.800 0.117 0.000 1.108 71 D HN 0.443 nan 8.370 nan 0.000 0.474 72 L N 0.358 121.623 121.223 0.071 0.000 2.081 72 L HA -0.172 4.169 4.340 0.002 0.000 0.212 72 L C 2.071 178.955 176.870 0.022 0.000 1.080 72 L CA 1.394 56.259 54.840 0.041 0.000 0.754 72 L CB -0.356 41.723 42.059 0.034 0.000 0.893 72 L HN 0.163 nan 8.230 nan 0.000 0.433 73 E N -0.245 119.970 120.200 0.027 0.000 2.204 73 E HA -0.247 4.104 4.350 0.002 0.000 0.195 73 E C 2.162 178.729 176.600 -0.055 0.000 0.990 73 E CA 0.887 57.276 56.400 -0.019 0.000 0.821 73 E CB -0.071 29.610 29.700 -0.031 0.000 0.750 73 E HN 0.621 nan 8.360 nan 0.000 0.477 74 Q N 0.234 120.017 119.800 -0.029 0.000 2.061 74 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 74 Q C 2.204 178.188 176.000 -0.027 0.000 0.984 74 Q CA 1.593 57.373 55.803 -0.038 0.000 0.846 74 Q CB -0.171 28.590 28.738 0.038 0.000 0.902 74 Q HN 0.229 nan 8.270 nan 0.000 0.421 75 A N 0.302 123.117 122.820 -0.008 0.000 2.016 75 A HA -0.020 4.301 4.320 0.002 0.000 0.217 75 A C 1.949 179.524 177.584 -0.015 0.000 1.162 75 A CA 0.595 52.626 52.037 -0.009 0.000 0.662 75 A CB -0.264 18.735 19.000 -0.001 0.000 0.812 75 A HN 0.246 nan 8.150 nan 0.000 0.450 76 L N -1.373 119.839 121.223 -0.020 0.000 2.313 76 L HA 0.025 4.366 4.340 0.002 0.000 0.214 76 L C 1.925 178.775 176.870 -0.033 0.000 1.119 76 L CA 0.569 55.397 54.840 -0.021 0.000 0.809 76 L CB -0.927 41.120 42.059 -0.019 0.000 0.933 76 L HN 0.584 nan 8.230 nan 0.000 0.449 83 V N 4.106 123.976 119.914 -0.074 0.000 2.405 83 V HA 0.398 4.518 4.120 0.002 0.000 0.264 83 V C 1.040 177.111 176.094 -0.038 0.000 1.048 83 V CA 0.162 62.432 62.300 -0.050 0.000 0.966 83 V CB 0.301 32.100 31.823 -0.040 0.000 1.015 83 V HN 0.932 nan 8.190 nan 0.000 0.477 84 T N 1.156 115.699 114.554 -0.018 0.000 2.899 84 T HA 0.163 4.513 4.350 0.002 0.000 0.284 84 T C 1.348 176.084 174.700 0.060 0.000 1.004 84 T CA -0.089 62.029 62.100 0.029 0.000 1.043 84 T CB 1.293 70.228 68.868 0.111 0.000 1.013 84 T HN 0.556 nan 8.240 nan 0.000 0.518 85 T N 0.560 115.154 114.554 0.066 0.000 2.665 85 T HA -0.149 4.202 4.350 0.002 0.000 0.268 85 T C 1.332 175.997 174.700 -0.058 0.000 1.035 85 T CA 1.938 63.995 62.100 -0.072 0.000 1.151 85 T CB -0.789 68.043 68.868 -0.059 0.000 0.862 85 T HN 0.717 nan 8.240 nan 0.000 0.438 86 Y N 2.028 122.360 120.300 0.053 0.000 2.114 86 Y HA -0.162 4.388 4.550 0.001 0.000 0.282 86 Y C 2.523 178.451 175.900 0.046 0.000 1.165 86 Y CA 1.237 59.401 58.100 0.107 0.000 1.148 86 Y CB -0.708 37.881 38.460 0.216 0.000 0.972 86 Y HN 0.189 nan 8.280 nan 0.000 0.504 87 A N -0.188 122.715 122.820 0.139 0.000 1.933 87 A HA -0.166 4.155 4.320 0.002 0.000 0.218 87 A C 2.166 179.679 177.584 -0.118 0.000 1.175 87 A CA 1.647 53.698 52.037 0.023 0.000 0.628 87 A CB -1.153 17.904 19.000 0.094 0.000 0.814 87 A HN 0.564 nan 8.150 nan 0.000 0.444 88 L N -0.278 120.869 121.223 -0.127 0.000 2.056 88 L HA -0.069 4.272 4.340 0.002 0.000 0.207 88 L C 2.238 178.940 176.870 -0.280 0.000 1.078 88 L CA 1.657 56.411 54.840 -0.144 0.000 0.749 88 L CB -0.429 41.576 42.059 -0.089 0.000 0.901 88 L HN 0.391 nan 8.230 nan 0.000 0.433 89 L N -0.690 120.226 121.223 -0.512 0.000 2.093 89 L HA -0.175 4.166 4.340 0.002 0.000 0.208 89 L C 2.567 178.894 176.870 -0.905 0.000 1.085 89 L CA 1.532 55.807 54.840 -0.941 0.000 0.755 89 L CB -0.647 40.463 42.059 -1.582 0.000 0.904 89 L HN 0.426 nan 8.230 nan 0.000 0.435 90 E N 0.754 120.557 120.200 -0.661 0.000 2.085 90 E HA -0.303 4.048 4.350 0.002 0.000 0.194 90 E C 2.136 178.666 176.600 -0.118 0.000 0.994 90 E CA 1.473 57.728 56.400 -0.243 0.000 0.801 90 E CB 0.168 29.706 29.700 -0.270 0.000 0.743 90 E HN 0.156 nan 8.360 nan 0.000 0.453 91 K N 0.656 120.972 120.400 -0.140 0.000 2.025 91 K HA -0.120 4.201 4.320 0.002 0.000 0.207 91 K C 1.966 178.543 176.600 -0.038 0.000 1.049 91 K CA 1.067 57.316 56.287 -0.063 0.000 0.933 91 K CB -0.502 31.968 32.500 -0.052 0.000 0.714 91 K HN 0.186 nan 8.250 nan 0.000 0.438 92 I N 1.001 121.533 120.570 -0.064 0.000 2.361 92 I HA -0.187 3.984 4.170 0.002 0.000 0.251 92 I C 2.098 178.271 176.117 0.093 0.000 1.133 92 I CA 1.421 62.741 61.300 0.033 0.000 1.413 92 I CB -0.335 37.672 38.000 0.012 0.000 1.073 92 I HN 0.327 nan 8.210 nan 0.000 0.424 93 Q N 0.721 120.538 119.800 0.028 0.000 2.119 93 Q HA -0.215 4.126 4.340 0.002 0.000 0.201 93 Q C 2.057 178.137 176.000 0.133 0.000 0.972 93 Q CA 1.886 57.781 55.803 0.153 0.000 0.847 93 Q CB -0.170 28.754 28.738 0.311 0.000 0.903 93 Q HN 0.603 nan 8.270 nan 0.000 0.433 94 E N -0.536 119.709 120.200 0.074 0.000 2.106 94 E HA -0.117 4.233 4.350 0.002 0.000 0.192 94 E C 1.841 178.437 176.600 -0.008 0.000 0.984 94 E CA 1.133 57.557 56.400 0.040 0.000 0.806 94 E CB -0.054 29.659 29.700 0.022 0.000 0.750 94 E HN 0.428 nan 8.360 nan 0.000 0.458 95 I N -0.366 120.179 120.570 -0.042 0.000 2.353 95 I HA -0.201 3.970 4.170 0.002 0.000 0.248 95 I C 0.325 176.229 176.117 -0.354 0.000 1.119 95 I CA 0.913 62.082 61.300 -0.218 0.000 1.417 95 I CB 0.223 38.058 38.000 -0.275 0.000 1.078 95 I HN 0.054 nan 8.210 nan 0.000 0.421 96 Y N -0.030 120.289 120.300 0.031 0.000 2.747 96 Y HA 0.292 4.843 4.550 0.001 0.000 0.362 96 Y C -1.893 174.041 175.900 0.056 0.000 1.026 96 Y CA -2.152 55.972 58.100 0.040 0.000 1.135 96 Y CB 0.102 38.586 38.460 0.041 0.000 1.175 96 Y HN -0.040 nan 8.280 nan 0.000 0.643 97 P HA -0.145 nan 4.420 nan 0.000 0.220 97 P C 1.628 179.005 177.300 0.127 0.000 1.148 97 P CA 1.722 64.896 63.100 0.124 0.000 0.803 97 P CB 0.255 32.001 31.700 0.076 0.000 0.782 98 T N -4.111 110.521 114.554 0.129 0.000 3.088 98 T HA 0.305 4.656 4.350 0.002 0.000 0.259 98 T C 0.901 175.667 174.700 0.109 0.000 1.122 98 T CA -0.044 62.119 62.100 0.104 0.000 1.095 98 T CB -0.563 68.356 68.868 0.086 0.000 0.930 98 T HN -0.021 nan 8.240 nan 0.000 0.508 99 A N 1.549 124.454 122.820 0.142 0.000 2.304 99 A HA 0.511 4.832 4.320 0.002 0.000 0.271 99 A C -0.310 177.351 177.584 0.128 0.000 1.091 99 A CA -0.711 51.391 52.037 0.108 0.000 0.812 99 A CB 0.284 19.325 19.000 0.068 0.000 1.056 99 A HN 0.420 nan 8.150 nan 0.000 0.489 100 D N 1.385 121.852 120.400 0.112 0.000 2.232 100 D HA 0.412 5.053 4.640 0.002 0.000 0.242 100 D C -0.361 176.046 176.300 0.179 0.000 1.093 100 D CA 0.090 54.182 54.000 0.154 0.000 0.845 100 D CB 1.248 42.117 40.800 0.115 0.000 1.124 100 D HN 0.193 nan 8.370 nan 0.000 0.467 101 I N 1.607 122.327 120.570 0.250 0.000 2.392 101 I HA 0.253 4.424 4.170 0.002 0.000 0.295 101 I C 0.618 176.858 176.117 0.206 0.000 0.985 101 I CA -0.401 60.999 61.300 0.168 0.000 1.221 101 I CB 1.308 39.309 38.000 0.003 0.000 1.366 101 I HN 0.075 nan 8.210 nan 0.000 0.467 102 T N 6.440 121.074 114.554 0.132 0.000 2.812 102 T HA 0.385 4.736 4.350 0.002 0.000 0.282 102 T C -0.626 174.119 174.700 0.076 0.000 0.990 102 T CA -0.312 61.858 62.100 0.117 0.000 0.960 102 T CB 1.094 70.015 68.868 0.088 0.000 0.948 102 T HN 0.257 nan 8.240 nan 0.000 0.438 103 F N 4.706 124.636 119.950 -0.034 0.000 2.405 103 F HA 0.561 5.089 4.527 0.002 0.000 0.355 103 F C -0.413 175.374 175.800 -0.020 0.000 1.121 103 F CA -1.170 56.817 58.000 -0.021 0.000 1.112 103 F CB 0.584 39.596 39.000 0.021 0.000 1.126 103 F HN 0.237 nan 8.300 nan 0.000 0.481 104 V N 8.290 127.914 119.914 -0.484 0.000 2.406 104 V HA 0.406 4.526 4.120 0.002 0.000 0.272 104 V C 0.283 176.050 176.094 -0.545 0.000 1.043 104 V CA -0.404 61.625 62.300 -0.452 0.000 0.915 104 V CB 0.629 32.201 31.823 -0.419 0.000 0.988 104 V HN 0.672 nan 8.190 nan 0.000 0.466 105 I N 1.659 122.023 120.570 -0.344 0.000 3.174 105 I HA 0.949 5.120 4.170 0.002 0.000 0.313 105 I C 0.468 176.574 176.117 -0.017 0.000 1.155 105 I CA -1.006 60.208 61.300 -0.143 0.000 0.977 105 I CB 2.112 40.110 38.000 -0.003 0.000 1.248 105 I HN 0.577 nan 8.210 nan 0.000 0.453 106 G N 1.413 110.274 108.800 0.102 0.000 2.539 106 G HA2 0.454 4.415 3.960 0.002 0.000 0.258 106 G HA3 0.454 4.415 3.960 0.002 0.000 0.258 106 G C -2.168 172.794 174.900 0.103 0.000 1.202 106 G CA -1.257 43.897 45.100 0.090 0.000 0.851 106 G HN 0.529 nan 8.290 nan 0.000 0.556 107 P HA -0.072 nan 4.420 nan 0.000 0.217 107 P C 1.085 178.567 177.300 0.304 0.000 1.150 107 P CA 0.997 64.152 63.100 0.091 0.000 0.832 107 P CB 0.295 32.056 31.700 0.102 0.000 0.787 108 D N -1.011 119.567 120.400 0.296 0.000 2.116 108 D HA -0.165 4.476 4.640 0.002 0.000 0.193 108 D C 1.692 178.212 176.300 0.366 0.000 0.998 108 D CA 1.169 55.369 54.000 0.333 0.000 0.836 108 D CB -0.938 39.991 40.800 0.215 0.000 0.951 108 D HN 0.100 nan 8.370 nan 0.000 0.449 109 N N -0.314 118.593 118.700 0.344 0.000 2.270 109 N HA -0.099 4.642 4.740 0.002 0.000 0.181 109 N C 1.609 177.353 175.510 0.390 0.000 1.016 109 N CA 0.142 53.454 53.050 0.438 0.000 0.870 109 N CB -0.405 38.405 38.487 0.537 0.000 0.979 109 N HN 0.169 nan 8.380 nan 0.000 0.431 110 F N 0.697 120.706 119.950 0.097 0.000 2.126 110 F HA -0.149 4.379 4.527 0.002 0.000 0.299 110 F C 1.658 177.418 175.800 -0.067 0.000 1.096 110 F CA 1.315 59.257 58.000 -0.098 0.000 1.255 110 F CB -0.249 38.556 39.000 -0.325 0.000 0.997 110 F HN -0.106 nan 8.300 nan 0.000 0.479 111 F N 0.693 120.818 119.950 0.292 0.000 2.407 111 F HA -0.063 4.465 4.527 0.002 0.000 0.299 111 F C 1.960 177.843 175.800 0.139 0.000 1.097 111 F CA 1.202 59.314 58.000 0.187 0.000 1.422 111 F CB -0.588 38.521 39.000 0.181 0.000 1.067 111 F HN 0.028 nan 8.300 nan 0.000 0.539 112 K N -1.500 119.105 120.400 0.342 0.000 2.514 112 K HA 0.099 4.420 4.320 0.002 0.000 0.207 112 K C 1.191 177.962 176.600 0.285 0.000 1.035 112 K CA -0.106 56.350 56.287 0.282 0.000 1.113 112 K CB -0.825 31.837 32.500 0.270 0.000 0.846 112 K HN 0.095 nan 8.250 nan 0.000 0.491 113 F N 2.286 122.247 119.950 0.017 0.000 2.216 113 F HA -0.057 4.470 4.527 0.001 0.000 0.300 113 F C 2.190 177.998 175.800 0.013 0.000 1.085 113 F CA 1.258 59.161 58.000 -0.161 0.000 1.326 113 F CB -0.004 38.722 39.000 -0.457 0.000 1.027 113 F HN 0.279 nan 8.300 nan 0.000 0.497 114 A N -0.279 122.596 122.820 0.092 0.000 2.131 114 A HA -0.197 4.124 4.320 0.002 0.000 0.220 114 A C 2.114 179.716 177.584 0.030 0.000 1.158 114 A CA 1.542 53.609 52.037 0.050 0.000 0.665 114 A CB -0.599 18.439 19.000 0.063 0.000 0.795 114 A HN 0.465 nan 8.150 nan 0.000 0.460 115 K N -1.593 118.853 120.400 0.076 0.000 2.400 115 K HA 0.141 4.462 4.320 0.002 0.000 0.194 115 K C -0.563 176.073 176.600 0.060 0.000 1.033 115 K CA -0.294 56.034 56.287 0.068 0.000 1.021 115 K CB 0.056 32.602 32.500 0.077 0.000 0.808 115 K HN 0.390 nan 8.250 nan 0.000 0.505 116 F N 1.430 121.219 119.950 -0.269 0.000 2.602 116 F HA -0.080 4.448 4.527 0.001 0.000 0.367 116 F C 0.803 176.503 175.800 -0.166 0.000 1.126 116 F CA -0.861 56.958 58.000 -0.301 0.000 1.321 116 F CB -0.069 38.489 39.000 -0.737 0.000 1.094 116 F HN 0.035 nan 8.300 nan 0.000 0.594 117 Y N 4.677 124.940 120.300 -0.062 0.000 2.805 117 Y HA -0.026 4.525 4.550 0.001 0.000 0.331 117 Y C 0.980 176.861 175.900 -0.032 0.000 1.241 117 Y CA -0.411 57.654 58.100 -0.058 0.000 1.546 117 Y CB 0.050 38.469 38.460 -0.068 0.000 1.248 117 Y HN 0.696 nan 8.280 nan 0.000 0.559 118 K N 2.971 123.001 120.400 -0.616 0.000 3.016 118 K HA -0.325 3.996 4.320 0.002 0.000 0.262 118 K C 1.233 177.738 176.600 -0.158 0.000 1.043 118 K CA 0.358 56.314 56.287 -0.552 0.000 0.761 118 K CB -1.481 30.410 32.500 -1.014 0.000 1.230 118 K HN 0.813 nan 8.250 nan 0.000 0.485 119 A N 0.910 123.669 122.820 -0.101 0.000 1.892 119 A HA -0.284 4.037 4.320 0.002 0.000 0.218 119 A C 2.024 179.671 177.584 0.104 0.000 1.188 119 A CA 2.092 54.118 52.037 -0.019 0.000 0.631 119 A CB -0.326 18.593 19.000 -0.136 0.000 0.822 119 A HN 0.641 nan 8.150 nan 0.000 0.447 120 E N -0.403 119.806 120.200 0.015 0.000 2.058 120 E HA -0.266 4.085 4.350 0.002 0.000 0.194 120 E C 1.890 178.498 176.600 0.014 0.000 0.997 120 E CA 1.643 58.051 56.400 0.014 0.000 0.801 120 E CB -0.140 29.545 29.700 -0.025 0.000 0.746 120 E HN 0.670 nan 8.360 nan 0.000 0.450 121 E N 0.508 120.697 120.200 -0.017 0.000 2.110 121 E HA -0.164 4.186 4.350 0.002 0.000 0.193 121 E C 2.047 178.691 176.600 0.073 0.000 0.988 121 E CA 1.292 57.689 56.400 -0.005 0.000 0.804 121 E CB -0.128 29.538 29.700 -0.057 0.000 0.745 121 E HN 0.388 nan 8.360 nan 0.000 0.458 122 I N 0.768 121.481 120.570 0.240 0.000 2.208 122 I HA -0.276 3.895 4.170 0.002 0.000 0.245 122 I C 2.343 178.585 176.117 0.209 0.000 1.097 122 I CA 1.677 63.223 61.300 0.410 0.000 1.363 122 I CB -0.583 37.765 38.000 0.580 0.000 1.051 122 I HN 0.250 nan 8.210 nan 0.000 0.413 123 T N -2.581 112.060 114.554 0.144 0.000 3.113 123 T HA -0.036 4.314 4.350 0.002 0.000 0.263 123 T C 1.356 176.044 174.700 -0.021 0.000 1.143 123 T CA 0.700 62.831 62.100 0.051 0.000 1.090 123 T CB -0.273 68.618 68.868 0.039 0.000 0.922 123 T HN 0.424 nan 8.240 nan 0.000 0.521 124 E N 0.445 120.605 120.200 -0.066 0.000 2.385 124 E HA 0.153 4.504 4.350 0.002 0.000 0.194 124 E C 2.222 178.687 176.600 -0.224 0.000 1.013 124 E CA 0.216 56.545 56.400 -0.119 0.000 0.866 124 E CB 0.252 29.885 29.700 -0.111 0.000 0.832 124 E HN 0.504 nan 8.360 nan 0.000 0.500 125 R N -1.174 119.097 120.500 -0.381 0.000 2.350 125 R HA 0.141 4.482 4.340 0.002 0.000 0.199 125 R C 0.060 175.942 176.300 -0.697 0.000 0.876 125 R CA 0.209 55.848 56.100 -0.768 0.000 1.062 125 R CB 0.838 30.170 30.300 -1.614 0.000 1.263 125 R HN -0.020 nan 8.270 nan 0.000 0.641 126 W N 0.663 121.988 121.300 0.042 0.000 2.962 126 W HA 0.408 5.069 4.660 0.002 0.000 0.341 126 W C -0.504 176.036 176.519 0.035 0.000 1.155 126 W CA -0.882 56.490 57.345 0.045 0.000 1.165 126 W CB 1.156 30.647 29.460 0.052 0.000 1.435 126 W HN -0.277 nan 8.180 nan 0.000 0.546 127 T N 1.914 116.643 114.554 0.291 0.000 2.897 127 T HA 0.407 4.758 4.350 0.002 0.000 0.294 127 T C -0.220 174.573 174.700 0.156 0.000 1.004 127 T CA -0.192 62.011 62.100 0.173 0.000 1.106 127 T CB 1.168 70.138 68.868 0.169 0.000 0.949 127 T HN 0.085 nan 8.240 nan 0.000 0.520 128 V N 4.572 124.521 119.914 0.058 0.000 2.448 128 V HA 0.551 4.672 4.120 0.002 0.000 0.295 128 V C -0.241 175.908 176.094 0.091 0.000 1.025 128 V CA -0.799 61.499 62.300 -0.002 0.000 0.859 128 V CB 1.539 33.139 31.823 -0.372 0.000 0.988 128 V HN 0.882 nan 8.190 nan 0.000 0.431 129 M N 4.724 124.349 119.600 0.041 0.000 2.197 129 M HA 0.817 5.298 4.480 0.002 0.000 0.301 129 M C -0.653 175.553 176.300 -0.157 0.000 0.987 129 M CA -0.524 54.755 55.300 -0.035 0.000 0.921 129 M CB 1.674 34.239 32.600 -0.059 0.000 1.569 129 M HN 0.716 nan 8.290 nan 0.000 0.431 130 A N 4.696 127.291 122.820 -0.376 0.000 2.260 130 A HA 0.643 4.964 4.320 0.002 0.000 0.314 130 A C -0.846 176.529 177.584 -0.348 0.000 1.257 130 A CA -0.538 51.237 52.037 -0.436 0.000 0.871 130 A CB 0.182 18.683 19.000 -0.832 0.000 1.166 130 A HN 0.942 nan 8.150 nan 0.000 0.522 131 C N 4.040 123.181 119.300 -0.264 0.000 2.358 131 C HA 0.646 5.107 4.460 0.002 0.000 0.342 131 C C -2.047 172.844 174.990 -0.165 0.000 1.234 131 C CA -0.935 57.959 59.018 -0.207 0.000 1.969 131 C CB 0.845 28.450 27.740 -0.224 0.000 2.346 131 C HN 0.738 nan 8.230 nan 0.000 0.525 132 P HA 0.177 nan 4.420 nan 0.000 0.271 132 P C -0.698 176.565 177.300 -0.063 0.000 1.216 132 P CA 0.160 63.210 63.100 -0.083 0.000 0.771 132 P CB 0.362 32.025 31.700 -0.062 0.000 0.864 133 E N 2.299 122.474 120.200 -0.043 0.000 1.861 133 E HA 0.047 4.398 4.350 0.002 0.000 0.263 133 E C 0.842 177.431 176.600 -0.018 0.000 1.137 133 E CA -0.204 56.179 56.400 -0.029 0.000 0.944 133 E CB 0.123 29.809 29.700 -0.023 0.000 1.092 133 E HN 0.332 nan 8.360 nan 0.000 0.420 134 K N 0.565 120.957 120.400 -0.014 0.000 2.211 134 K HA -0.004 4.316 4.320 0.002 0.000 0.203 134 K C 0.458 177.059 176.600 0.002 0.000 1.050 134 K CA 0.617 56.901 56.287 -0.006 0.000 0.945 134 K CB 0.388 32.886 32.500 -0.004 0.000 0.732 134 K HN 0.156 nan 8.250 nan 0.000 0.451 135 V N 2.173 122.090 119.914 0.005 0.000 2.448 135 V HA 0.170 4.291 4.120 0.002 0.000 0.295 135 V C -0.630 175.456 176.094 -0.014 0.000 1.025 135 V CA -0.805 61.500 62.300 0.008 0.000 0.859 135 V CB 1.549 33.392 31.823 0.032 0.000 0.988 135 V HN 0.052 nan 8.190 nan 0.000 0.431 136 K N 5.702 126.087 120.400 -0.024 0.000 2.347 136 K HA 0.676 4.997 4.320 0.002 0.000 0.262 136 K C -0.913 175.645 176.600 -0.070 0.000 1.052 136 K CA -0.161 56.100 56.287 -0.042 0.000 0.946 136 K CB 1.764 34.246 32.500 -0.030 0.000 1.220 136 K HN 0.632 nan 8.250 nan 0.000 0.450 137 I N 1.992 122.505 120.570 -0.095 0.000 2.571 137 I HA 0.314 4.485 4.170 0.002 0.000 0.289 137 I C -1.108 174.931 176.117 -0.130 0.000 1.115 137 I CA -0.815 60.404 61.300 -0.136 0.000 1.045 137 I CB 1.337 39.245 38.000 -0.153 0.000 1.238 137 I HN 0.494 nan 8.210 nan 0.000 0.424 138 R N 4.293 124.719 120.500 -0.123 0.000 2.357 138 R HA 0.276 4.617 4.340 0.002 0.000 0.296 138 R C 1.368 177.618 176.300 -0.082 0.000 1.052 138 R CA 0.197 56.243 56.100 -0.089 0.000 0.988 138 R CB 1.340 31.598 30.300 -0.069 0.000 1.025 138 R HN 0.813 nan 8.270 nan 0.000 0.469 139 S N 1.070 116.738 115.700 -0.052 0.000 2.368 139 S HA -0.214 4.257 4.470 0.002 0.000 0.225 139 S C 1.984 176.573 174.600 -0.018 0.000 1.030 139 S CA 1.772 59.959 58.200 -0.022 0.000 0.999 139 S CB -0.630 62.569 63.200 -0.001 0.000 0.844 139 S HN 0.815 nan 8.310 nan 0.000 0.459 140 T N 0.281 114.822 114.554 -0.022 0.000 2.759 140 T HA -0.174 4.177 4.350 0.002 0.000 0.269 140 T C 1.407 176.097 174.700 -0.018 0.000 1.042 140 T CA 1.598 63.689 62.100 -0.015 0.000 1.140 140 T CB -0.865 67.994 68.868 -0.015 0.000 0.864 140 T HN 0.320 nan 8.240 nan 0.000 0.455 141 D N 1.346 121.719 120.400 -0.046 0.000 2.144 141 D HA 0.035 4.676 4.640 0.002 0.000 0.199 141 D C 2.122 178.400 176.300 -0.037 0.000 0.984 141 D CA 0.868 54.829 54.000 -0.064 0.000 0.834 141 D CB -0.284 40.434 40.800 -0.136 0.000 0.955 141 D HN 0.485 nan 8.370 nan 0.000 0.465 142 I N 0.684 121.237 120.570 -0.028 0.000 2.202 142 I HA -0.195 3.976 4.170 0.002 0.000 0.242 142 I C 2.466 178.637 176.117 0.090 0.000 1.091 142 I CA 0.920 62.271 61.300 0.084 0.000 1.368 142 I CB -0.190 37.868 38.000 0.097 0.000 1.058 142 I HN -0.119 nan 8.210 nan 0.000 0.410 143 R N 0.710 121.239 120.500 0.048 0.000 2.115 143 R HA -0.104 4.237 4.340 0.002 0.000 0.230 143 R C 2.015 178.338 176.300 0.039 0.000 1.111 143 R CA 1.169 57.293 56.100 0.041 0.000 0.976 143 R CB -0.454 29.861 30.300 0.026 0.000 0.870 143 R HN 0.391 nan 8.270 nan 0.000 0.445 144 N N 1.006 119.727 118.700 0.034 0.000 2.188 144 N HA -0.088 4.652 4.740 0.002 0.000 0.184 144 N C 1.623 177.164 175.510 0.051 0.000 1.018 144 N CA 1.356 54.426 53.050 0.033 0.000 0.858 144 N CB -0.243 38.257 38.487 0.022 0.000 0.989 144 N HN 0.205 nan 8.380 nan 0.000 0.426 145 A N 0.856 123.726 122.820 0.083 0.000 1.933 145 A HA -0.040 4.281 4.320 0.002 0.000 0.218 145 A C 2.330 179.960 177.584 0.076 0.000 1.175 145 A CA 0.842 52.947 52.037 0.114 0.000 0.628 145 A CB -0.670 18.472 19.000 0.237 0.000 0.814 145 A HN 0.210 nan 8.150 nan 0.000 0.444 146 L N -0.419 120.845 121.223 0.069 0.000 2.017 146 L HA -0.182 4.159 4.340 0.002 0.000 0.208 146 L C 2.492 179.381 176.870 0.031 0.000 1.073 146 L CA 1.242 56.108 54.840 0.044 0.000 0.745 146 L CB -0.415 41.669 42.059 0.042 0.000 0.894 146 L HN 0.375 nan 8.230 nan 0.000 0.432 147 I N 0.138 120.726 120.570 0.031 0.000 2.226 147 I HA -0.257 3.914 4.170 0.002 0.000 0.245 147 I C 2.939 179.069 176.117 0.022 0.000 1.100 147 I CA 1.696 63.010 61.300 0.023 0.000 1.374 147 I CB -0.685 37.328 38.000 0.020 0.000 1.057 147 I HN 0.382 nan 8.210 nan 0.000 0.413 148 E N 0.473 120.690 120.200 0.028 0.000 2.358 148 E HA 0.094 4.445 4.350 0.002 0.000 0.195 148 E C 1.788 178.401 176.600 0.022 0.000 1.010 148 E CA 0.877 57.292 56.400 0.026 0.000 0.856 148 E CB -0.619 29.100 29.700 0.032 0.000 0.795 148 E HN 0.663 nan 8.360 nan 0.000 0.504 149 G N -1.650 107.163 108.800 0.022 0.000 2.136 149 G HA2 0.063 4.024 3.960 0.002 0.000 0.242 149 G HA3 0.063 4.024 3.960 0.002 0.000 0.242 149 G C 0.598 175.503 174.900 0.009 0.000 0.989 149 G CA 1.154 46.262 45.100 0.013 0.000 0.682 149 G HN 1.331 nan 8.290 nan 0.000 0.522 150 K N 0.265 120.676 120.400 0.018 0.000 2.118 150 K HA 0.639 4.959 4.320 0.002 0.000 0.264 150 K C 0.286 176.867 176.600 -0.031 0.000 1.000 150 K CA 0.077 56.370 56.287 0.009 0.000 0.929 150 K CB 0.453 32.979 32.500 0.042 0.000 1.021 150 K HN 0.451 nan 8.250 nan 0.000 0.463 151 D N 0.837 121.192 120.400 -0.075 0.000 2.417 151 D HA 0.055 4.696 4.640 0.002 0.000 0.250 151 D C 0.697 176.791 176.300 -0.344 0.000 1.166 151 D CA -0.070 53.840 54.000 -0.150 0.000 0.881 151 D CB 0.290 41.011 40.800 -0.131 0.000 1.164 151 D HN 0.505 nan 8.370 nan 0.000 0.467 152 I N 0.639 121.011 120.570 -0.330 0.000 3.974 152 I HA 0.142 4.313 4.170 0.002 0.000 0.334 152 I C 1.419 177.294 176.117 -0.404 0.000 1.437 152 I CA -0.328 60.647 61.300 -0.542 0.000 1.113 152 I CB 0.133 38.073 38.000 -0.099 0.000 1.063 152 I HN 0.220 nan 8.210 nan 0.000 0.400 153 S N 0.889 116.420 115.700 -0.282 0.000 2.419 153 S HA -0.181 4.290 4.470 0.002 0.000 0.233 153 S C 1.848 176.390 174.600 -0.097 0.000 1.016 153 S CA 1.662 59.782 58.200 -0.133 0.000 0.974 153 S CB -1.202 61.944 63.200 -0.090 0.000 0.786 153 S HN 0.698 nan 8.310 nan 0.000 0.492 154 T N -2.752 111.694 114.554 -0.179 0.000 3.122 154 T HA 0.276 4.627 4.350 0.002 0.000 0.250 154 T C 0.833 175.658 174.700 0.208 0.000 1.067 154 T CA -0.333 61.765 62.100 -0.003 0.000 0.966 154 T CB -0.399 68.479 68.868 0.018 0.000 1.002 154 T HN 0.391 nan 8.240 nan 0.000 0.542 155 Y N 1.180 121.505 120.300 0.042 0.000 2.497 155 Y HA 0.485 5.036 4.550 0.002 0.000 0.265 155 Y C 1.432 177.372 175.900 0.066 0.000 1.111 155 Y CA -1.024 57.102 58.100 0.044 0.000 1.288 155 Y CB -0.089 38.389 38.460 0.031 0.000 1.082 155 Y HN 0.349 nan 8.280 nan 0.000 0.536 156 T N -1.208 113.478 114.554 0.221 0.000 2.645 156 T HA 0.424 4.775 4.350 0.002 0.000 0.300 156 T C -0.536 174.272 174.700 0.180 0.000 1.210 156 T CA -0.290 61.931 62.100 0.201 0.000 1.034 156 T CB 0.910 69.873 68.868 0.159 0.000 1.537 156 T HN 0.032 nan 8.240 nan 0.000 0.492 157 T N 0.677 115.368 114.554 0.228 0.000 2.874 157 T HA 0.474 4.825 4.350 0.002 0.000 0.281 157 T C -1.942 172.826 174.700 0.113 0.000 0.994 157 T CA -1.318 60.887 62.100 0.176 0.000 1.015 157 T CB 0.766 69.766 68.868 0.220 0.000 1.028 157 T HN 0.318 nan 8.240 nan 0.000 0.523 158 P HA -0.033 nan 4.420 nan 0.000 0.216 158 P C 1.564 178.889 177.300 0.042 0.000 1.153 158 P CA 1.104 64.230 63.100 0.044 0.000 0.848 158 P CB -0.256 31.460 31.700 0.027 0.000 0.787 159 T N -0.880 113.703 114.554 0.048 0.000 2.857 159 T HA -0.062 4.289 4.350 0.002 0.000 0.266 159 T C 1.863 176.590 174.700 0.046 0.000 1.048 159 T CA 0.977 63.101 62.100 0.039 0.000 1.139 159 T CB -0.991 67.897 68.868 0.033 0.000 0.874 159 T HN -0.117 nan 8.240 nan 0.000 0.455 160 V N 2.572 122.532 119.914 0.076 0.000 2.295 160 V HA -0.200 3.921 4.120 0.002 0.000 0.246 160 V C 2.895 179.016 176.094 0.045 0.000 1.049 160 V CA 2.098 64.438 62.300 0.067 0.000 1.024 160 V CB -1.077 30.806 31.823 0.100 0.000 0.648 160 V HN 0.668 nan 8.190 nan 0.000 0.447 161 S N 0.773 116.503 115.700 0.049 0.000 2.368 161 S HA -0.215 4.256 4.470 0.002 0.000 0.225 161 S C 2.108 176.718 174.600 0.016 0.000 1.030 161 S CA 1.760 59.978 58.200 0.029 0.000 0.999 161 S CB -0.696 62.515 63.200 0.019 0.000 0.844 161 S HN 0.699 nan 8.310 nan 0.000 0.459 162 E N 1.972 122.182 120.200 0.016 0.000 2.058 162 E HA -0.007 4.344 4.350 0.002 0.000 0.194 162 E C 2.092 178.697 176.600 0.008 0.000 0.997 162 E CA 1.552 57.958 56.400 0.009 0.000 0.801 162 E CB -1.233 28.473 29.700 0.009 0.000 0.746 162 E HN 0.692 nan 8.360 nan 0.000 0.450 163 L N -0.460 120.769 121.223 0.011 0.000 2.083 163 L HA -0.083 4.258 4.340 0.002 0.000 0.209 163 L C 2.938 179.812 176.870 0.006 0.000 1.083 163 L CA 1.049 55.892 54.840 0.006 0.000 0.752 163 L CB -0.319 41.743 42.059 0.004 0.000 0.899 163 L HN 0.288 nan 8.230 nan 0.000 0.433 164 L N -0.577 120.652 121.223 0.011 0.000 2.046 164 L HA -0.227 4.114 4.340 0.002 0.000 0.208 164 L C 2.419 179.296 176.870 0.011 0.000 1.077 164 L CA 1.165 56.013 54.840 0.013 0.000 0.747 164 L CB -0.390 41.682 42.059 0.023 0.000 0.896 164 L HN 0.259 nan 8.230 nan 0.000 0.432 165 L N -0.795 120.433 121.223 0.008 0.000 2.275 165 L HA -0.125 4.216 4.340 0.002 0.000 0.215 165 L C 1.076 177.948 176.870 0.004 0.000 1.119 165 L CA 0.309 55.152 54.840 0.005 0.000 0.790 165 L CB -0.485 41.574 42.059 0.000 0.000 0.919 165 L HN 0.304 nan 8.230 nan 0.000 0.443 166 N N 0.000 118.702 118.700 0.004 0.000 1.763 166 N HA 0.000 4.741 4.740 0.002 0.000 0.220 166 N CA 0.000 53.051 53.050 0.002 0.000 0.885 166 N CB 0.000 38.488 38.487 0.001 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667