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 2wrr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 2.125 122.544 120.400 0.031 0.000 2.370 2 K HA -0.024 4.296 4.320 -0.000 0.000 0.263 2 K C 0.218 176.845 176.600 0.045 0.000 0.983 2 K CA 1.131 57.439 56.287 0.035 0.000 0.873 2 K CB 0.493 33.013 32.500 0.033 0.000 0.979 2 K HN 0.829 nan 8.250 nan 0.000 0.529 3 E N -2.193 118.036 120.200 0.049 0.000 2.286 3 E HA 0.042 4.392 4.350 -0.000 0.000 0.111 3 E C -0.970 175.669 176.600 0.065 0.000 0.783 3 E CA -0.318 56.121 56.400 0.066 0.000 1.384 3 E CB -0.463 29.279 29.700 0.070 0.000 1.428 3 E HN 0.218 nan 8.360 nan 0.000 0.513 4 V N 1.917 121.859 119.914 0.047 0.000 2.572 4 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 4 V C 0.883 177.001 176.094 0.040 0.000 1.039 4 V CA 0.701 63.021 62.300 0.035 0.000 1.055 4 V CB 0.893 32.729 31.823 0.021 0.000 0.969 4 V HN 0.482 nan 8.190 nan 0.000 0.482 5 A N 5.416 128.253 122.820 0.029 0.000 3.696 5 A HA 0.937 5.257 4.320 -0.000 0.000 0.156 5 A C -0.034 177.555 177.584 0.008 0.000 1.732 5 A CA -0.250 51.803 52.037 0.026 0.000 1.004 5 A CB 0.828 19.832 19.000 0.006 0.000 1.799 5 A HN 0.631 nan 8.150 nan 0.000 0.665 6 V N -3.298 116.615 119.914 -0.001 0.000 3.089 6 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 6 V C -1.475 174.672 176.094 0.087 0.000 1.433 6 V CA -0.311 62.004 62.300 0.024 0.000 1.025 6 V CB 1.582 33.413 31.823 0.013 0.000 1.077 6 V HN 1.052 nan 8.190 nan 0.000 0.478 7 Y N 0.896 121.140 120.300 -0.093 0.000 2.380 7 Y HA 0.527 5.077 4.550 -0.000 0.000 0.320 7 Y C -1.061 174.787 175.900 -0.087 0.000 1.272 7 Y CA -0.714 57.325 58.100 -0.102 0.000 1.165 7 Y CB 1.447 39.845 38.460 -0.103 0.000 1.319 7 Y HN 0.763 nan 8.280 nan 0.000 0.443 8 Q N 5.138 124.617 119.800 -0.536 0.000 2.274 8 Q HA 0.593 4.933 4.340 -0.000 0.000 0.260 8 Q C -0.565 175.082 176.000 -0.588 0.000 0.974 8 Q CA -0.556 54.974 55.803 -0.456 0.000 0.876 8 Q CB 1.062 29.594 28.738 -0.344 0.000 1.297 8 Q HN 0.660 nan 8.270 nan 0.000 0.446 9 I N 7.077 127.430 120.570 -0.361 0.000 3.683 9 I HA -0.202 3.968 4.170 -0.000 0.000 0.302 9 I C -1.571 174.414 176.117 -0.221 0.000 1.225 9 I CA -0.373 60.777 61.300 -0.249 0.000 1.536 9 I CB -0.423 37.478 38.000 -0.166 0.000 1.561 9 I HN 0.670 nan 8.210 nan 0.000 0.666 10 P HA -0.036 nan 4.420 nan 0.000 0.200 10 P C 1.110 178.396 177.300 -0.023 0.000 1.186 10 P CA 0.667 63.689 63.100 -0.130 0.000 0.896 10 P CB 0.211 31.862 31.700 -0.081 0.000 0.729 11 V N 0.406 120.329 119.914 0.016 0.000 3.923 11 V HA -0.064 4.056 4.120 -0.000 0.000 0.264 11 V C 2.396 178.500 176.094 0.017 0.000 0.897 11 V CA 0.077 62.394 62.300 0.029 0.000 0.882 11 V CB -1.196 30.652 31.823 0.042 0.000 1.206 11 V HN 0.032 nan 8.190 nan 0.000 0.396 12 L N 0.873 122.109 121.223 0.021 0.000 2.633 12 L HA -0.007 4.333 4.340 -0.000 0.000 0.235 12 L C 0.967 177.842 176.870 0.008 0.000 1.163 12 L CA 0.295 55.143 54.840 0.013 0.000 0.859 12 L CB -0.718 41.350 42.059 0.015 0.000 0.973 12 L HN 0.705 nan 8.230 nan 0.000 0.451 13 S N -1.447 114.262 115.700 0.015 0.000 2.489 13 S HA 0.381 4.851 4.470 -0.000 0.000 0.277 13 S C -2.171 172.428 174.600 -0.002 0.000 1.230 13 S CA -1.440 56.775 58.200 0.024 0.000 1.053 13 S CB 1.473 64.711 63.200 0.064 0.000 0.955 13 S HN -0.144 nan 8.310 nan 0.000 0.488 14 P HA 0.071 nan 4.420 nan 0.000 0.317 14 P C -0.304 176.972 177.300 -0.041 0.000 1.427 14 P CA -0.122 62.956 63.100 -0.035 0.000 0.820 14 P CB 0.054 31.742 31.700 -0.020 0.000 1.894 15 S N -0.284 115.403 115.700 -0.022 0.000 2.411 15 S HA 0.438 4.908 4.470 -0.000 0.000 0.304 15 S C 0.752 175.432 174.600 0.133 0.000 1.098 15 S CA -0.453 57.752 58.200 0.007 0.000 1.068 15 S CB -0.176 63.012 63.200 -0.021 0.000 1.032 15 S HN 0.463 nan 8.310 nan 0.000 0.511 16 G N 2.367 111.412 108.800 0.408 0.000 2.580 16 G HA2 0.566 4.526 3.960 -0.000 0.000 0.225 16 G HA3 0.566 4.526 3.960 -0.000 0.000 0.225 16 G C -0.081 174.891 174.900 0.119 0.000 1.521 16 G CA -0.559 44.718 45.100 0.296 0.000 1.068 16 G HN 0.589 nan 8.290 nan 0.000 0.564 17 R N -1.809 118.644 120.500 -0.079 0.000 2.664 17 R HA 0.541 4.881 4.340 -0.000 0.000 0.260 17 R C -1.030 175.162 176.300 -0.179 0.000 1.062 17 R CA -0.689 55.361 56.100 -0.083 0.000 0.902 17 R CB 2.165 32.441 30.300 -0.040 0.000 1.258 17 R HN 0.693 nan 8.270 nan 0.000 0.465 18 R N 1.303 121.712 120.500 -0.152 0.000 2.712 18 R HA 0.303 4.643 4.340 -0.000 0.000 0.272 18 R C -1.827 174.409 176.300 -0.106 0.000 1.032 18 R CA -0.568 55.427 56.100 -0.174 0.000 0.874 18 R CB 1.791 31.908 30.300 -0.305 0.000 1.256 18 R HN 0.752 nan 8.270 nan 0.000 0.468 19 E N 2.865 123.033 120.200 -0.053 0.000 2.398 19 E HA 0.261 4.611 4.350 -0.000 0.000 0.280 19 E C -1.733 174.936 176.600 0.115 0.000 1.122 19 E CA -0.792 55.637 56.400 0.048 0.000 0.873 19 E CB 1.249 30.976 29.700 0.045 0.000 1.294 19 E HN 0.434 nan 8.360 nan 0.000 0.435 20 L N 1.222 122.559 121.223 0.191 0.000 2.596 20 L HA 0.658 4.998 4.340 -0.000 0.000 0.265 20 L C 0.328 177.283 176.870 0.142 0.000 0.962 20 L CA -0.187 54.763 54.840 0.183 0.000 0.891 20 L CB 1.390 43.619 42.059 0.283 0.000 1.248 20 L HN 1.103 nan 8.230 nan 0.000 0.410 21 A N 2.486 125.362 122.820 0.093 0.000 6.152 21 A HA -0.199 4.121 4.320 -0.000 0.000 0.308 21 A C 1.120 178.747 177.584 0.073 0.000 1.919 21 A CA 0.957 53.036 52.037 0.069 0.000 0.811 21 A CB -1.054 17.978 19.000 0.054 0.000 1.220 21 A HN 1.435 nan 8.150 nan 0.000 0.409 22 A N -1.052 121.803 122.820 0.057 0.000 2.233 22 A HA 0.331 4.651 4.320 -0.000 0.000 0.230 22 A C 0.992 178.617 177.584 0.068 0.000 1.347 22 A CA 1.265 53.336 52.037 0.056 0.000 1.087 22 A CB -0.809 18.215 19.000 0.042 0.000 0.871 22 A HN 0.590 nan 8.150 nan 0.000 0.519 23 D N -0.441 120.014 120.400 0.092 0.000 2.259 23 D HA 0.015 4.655 4.640 -0.000 0.000 0.216 23 D C 1.423 177.810 176.300 0.145 0.000 0.961 23 D CA 0.255 54.326 54.000 0.117 0.000 0.878 23 D CB 0.048 40.932 40.800 0.140 0.000 1.009 23 D HN 0.272 nan 8.370 nan 0.000 0.490 24 L N 1.588 122.902 121.223 0.152 0.000 2.484 24 L HA 0.047 4.387 4.340 -0.000 0.000 0.158 24 L C -1.613 175.318 176.870 0.101 0.000 1.161 24 L CA 0.127 55.053 54.840 0.144 0.000 2.088 24 L CB -2.157 39.986 42.059 0.139 0.000 2.337 24 L HN -0.084 nan 8.230 nan 0.000 0.594 25 P HA 0.032 nan 4.420 nan 0.000 0.248 25 P C -0.486 176.849 177.300 0.059 0.000 1.550 25 P CA 0.223 63.362 63.100 0.064 0.000 1.252 25 P CB -0.226 31.506 31.700 0.052 0.000 1.869 26 A N 3.655 126.514 122.820 0.064 0.000 2.896 26 A HA 0.287 4.607 4.320 -0.000 0.000 0.232 26 A C 0.199 177.813 177.584 0.050 0.000 1.809 26 A CA -0.450 51.621 52.037 0.057 0.000 0.855 26 A CB 0.062 19.099 19.000 0.062 0.000 1.773 26 A HN 0.314 nan 8.150 nan 0.000 0.644 27 E N 1.242 121.470 120.200 0.047 0.000 2.044 27 E HA 0.288 4.638 4.350 -0.000 0.000 0.282 27 E C -0.244 176.387 176.600 0.051 0.000 1.031 27 E CA -0.407 56.020 56.400 0.044 0.000 0.824 27 E CB 0.674 30.397 29.700 0.039 0.000 1.076 27 E HN 0.479 nan 8.360 nan 0.000 0.395 28 I N 0.791 121.392 120.570 0.052 0.000 2.556 28 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 28 I C -0.425 175.731 176.117 0.064 0.000 1.114 28 I CA -0.139 61.196 61.300 0.059 0.000 1.418 28 I CB 0.516 38.550 38.000 0.057 0.000 1.394 28 I HN 0.344 nan 8.210 nan 0.000 0.552 29 N N 7.671 126.418 118.700 0.078 0.000 2.623 29 N HA 0.454 5.194 4.740 -0.000 0.000 0.256 29 N C -2.107 173.476 175.510 0.121 0.000 1.045 29 N CA -1.974 51.132 53.050 0.093 0.000 0.863 29 N CB 1.671 40.214 38.487 0.093 0.000 1.182 29 N HN 0.261 nan 8.380 nan 0.000 0.523 30 P HA -0.215 nan 4.420 nan 0.000 0.215 30 P C 0.813 178.252 177.300 0.233 0.000 1.163 30 P CA 1.395 64.582 63.100 0.147 0.000 0.894 30 P CB 0.166 31.925 31.700 0.099 0.000 0.791 31 H N -0.765 118.375 119.070 0.117 0.000 2.276 31 H HA -0.053 4.503 4.556 -0.000 0.000 0.301 31 H C 1.935 177.425 175.328 0.269 0.000 1.073 31 H CA 1.353 57.515 56.048 0.191 0.000 1.311 31 H CB -1.151 28.666 29.762 0.091 0.000 1.379 31 H HN -0.110 nan 8.280 nan 0.000 0.494 32 L N -0.197 121.102 121.223 0.126 0.000 2.151 32 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 32 L C 1.794 178.700 176.870 0.060 0.000 1.084 32 L CA 1.012 55.877 54.840 0.041 0.000 0.764 32 L CB -0.220 41.883 42.059 0.073 0.000 0.891 32 L HN 0.329 nan 8.230 nan 0.000 0.435 33 L N -1.682 119.616 121.223 0.126 0.000 2.034 33 L HA -0.224 4.116 4.340 -0.000 0.000 0.203 33 L C 2.237 179.212 176.870 0.175 0.000 1.074 33 L CA 2.042 56.969 54.840 0.144 0.000 0.748 33 L CB -1.680 40.474 42.059 0.159 0.000 0.905 33 L HN 0.551 nan 8.230 nan 0.000 0.439 34 W N 1.557 122.875 121.300 0.030 0.000 2.318 34 W HA -0.286 4.374 4.660 -0.000 0.000 0.313 34 W C 2.657 179.177 176.519 0.001 0.000 1.221 34 W CA 2.370 59.745 57.345 0.050 0.000 1.266 34 W CB -0.159 29.370 29.460 0.115 0.000 1.150 34 W HN 0.279 nan 8.180 nan 0.000 0.496 35 E N -0.344 119.900 120.200 0.074 0.000 2.058 35 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 35 E C 1.987 178.554 176.600 -0.055 0.000 0.997 35 E CA 2.297 58.625 56.400 -0.120 0.000 0.801 35 E CB -0.368 29.204 29.700 -0.213 0.000 0.746 35 E HN 0.220 nan 8.360 nan 0.000 0.450 36 V N 0.596 120.520 119.914 0.016 0.000 2.261 36 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 36 V C 2.500 178.693 176.094 0.164 0.000 1.047 36 V CA 1.571 63.948 62.300 0.129 0.000 1.015 36 V CB -0.418 31.484 31.823 0.132 0.000 0.642 36 V HN 0.214 nan 8.190 nan 0.000 0.446 37 V N -0.082 119.857 119.914 0.042 0.000 2.469 37 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 37 V C 2.546 178.535 176.094 -0.174 0.000 1.064 37 V CA 2.322 64.603 62.300 -0.032 0.000 1.066 37 V CB -0.896 30.930 31.823 0.005 0.000 0.667 37 V HN 0.466 nan 8.190 nan 0.000 0.461 38 R N -1.242 119.073 120.500 -0.309 0.000 2.096 38 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 38 R C 2.128 178.358 176.300 -0.118 0.000 1.127 38 R CA 1.995 57.882 56.100 -0.355 0.000 0.968 38 R CB -0.306 29.631 30.300 -0.604 0.000 0.861 38 R HN 0.701 nan 8.270 nan 0.000 0.440 39 W N 1.295 122.444 121.300 -0.251 0.000 2.465 39 W HA -0.121 4.539 4.660 -0.000 0.000 0.268 39 W C 1.828 178.142 176.519 -0.342 0.000 1.242 39 W CA 1.120 58.209 57.345 -0.427 0.000 1.248 39 W CB -0.007 29.197 29.460 -0.427 0.000 1.118 39 W HN 0.132 nan 8.180 nan 0.000 0.587 40 Q N -0.231 119.293 119.800 -0.460 0.000 2.226 40 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 40 Q C 2.169 177.872 176.000 -0.495 0.000 0.945 40 Q CA 1.022 56.453 55.803 -0.620 0.000 0.861 40 Q CB -0.343 28.166 28.738 -0.381 0.000 0.953 40 Q HN 0.336 nan 8.270 nan 0.000 0.490 41 L N 0.610 121.596 121.223 -0.396 0.000 2.456 41 L HA -0.072 4.268 4.340 -0.000 0.000 0.224 41 L C 2.036 178.743 176.870 -0.271 0.000 1.148 41 L CA 0.438 55.057 54.840 -0.369 0.000 0.825 41 L CB -0.365 41.518 42.059 -0.292 0.000 0.937 41 L HN 0.246 nan 8.230 nan 0.000 0.450 42 A N 1.506 124.163 122.820 -0.271 0.000 1.935 42 A HA -0.148 4.172 4.320 -0.000 0.000 0.211 42 A C 1.775 179.243 177.584 -0.194 0.000 1.388 42 A CA 0.978 52.914 52.037 -0.167 0.000 0.600 42 A CB -0.507 18.394 19.000 -0.165 0.000 1.011 42 A HN 0.418 nan 8.150 nan 0.000 0.481 43 K N 0.712 120.932 120.400 -0.299 0.000 2.795 43 K HA -0.095 4.225 4.320 -0.000 0.000 0.223 43 K C 1.153 177.606 176.600 -0.243 0.000 0.965 43 K CA 1.162 57.307 56.287 -0.237 0.000 1.092 43 K CB -0.372 31.961 32.500 -0.279 0.000 0.900 43 K HN 0.630 nan 8.250 nan 0.000 0.483 44 R N 0.471 120.819 120.500 -0.253 0.000 2.225 44 R HA 0.118 4.458 4.340 -0.000 0.000 0.194 44 R C 0.458 176.640 176.300 -0.196 0.000 0.957 44 R CA -0.479 55.480 56.100 -0.234 0.000 1.042 44 R CB 0.111 30.245 30.300 -0.277 0.000 1.004 44 R HN 0.007 nan 8.270 nan 0.000 0.509 45 R N 0.741 121.117 120.500 -0.207 0.000 2.924 45 R HA -0.020 4.320 4.340 -0.000 0.000 0.272 45 R C 0.871 177.042 176.300 -0.215 0.000 1.012 45 R CA 0.478 56.428 56.100 -0.250 0.000 1.171 45 R CB 0.287 30.352 30.300 -0.391 0.000 1.086 45 R HN 0.215 nan 8.270 nan 0.000 0.489 46 R N -0.755 119.604 120.500 -0.235 0.000 2.194 46 R HA 0.082 4.422 4.340 -0.000 0.000 0.194 46 R C 0.844 177.056 176.300 -0.146 0.000 0.985 46 R CA 0.989 56.994 56.100 -0.158 0.000 1.104 46 R CB 0.527 30.751 30.300 -0.126 0.000 1.092 46 R HN 0.907 nan 8.270 nan 0.000 0.555 47 G N 0.074 108.742 108.800 -0.220 0.000 2.176 47 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.232 47 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.232 47 G C 0.857 175.730 174.900 -0.045 0.000 0.986 47 G CA 0.799 45.826 45.100 -0.120 0.000 0.643 47 G HN 0.467 nan 8.290 nan 0.000 0.522 48 T N -0.232 114.282 114.554 -0.067 0.000 2.620 48 T HA 0.024 4.374 4.350 -0.000 0.000 0.267 48 T C 1.978 176.671 174.700 -0.012 0.000 1.044 48 T CA 1.997 64.075 62.100 -0.036 0.000 1.161 48 T CB -0.832 68.008 68.868 -0.046 0.000 0.862 48 T HN 2.153 nan 8.240 nan 0.000 0.438 49 A N 1.808 124.622 122.820 -0.011 0.000 2.440 49 A HA 0.310 4.630 4.320 -0.000 0.000 0.298 49 A C 0.625 178.229 177.584 0.034 0.000 0.963 49 A CA 0.790 52.838 52.037 0.019 0.000 1.152 49 A CB -0.980 18.048 19.000 0.047 0.000 0.779 49 A HN 1.016 nan 8.150 nan 0.000 0.422 50 S N 2.362 118.074 115.700 0.020 0.000 2.571 50 S HA 0.774 5.244 4.470 -0.000 0.000 0.284 50 S C 0.022 174.628 174.600 0.010 0.000 1.128 50 S CA 0.209 58.420 58.200 0.019 0.000 0.970 50 S CB 1.436 64.642 63.200 0.009 0.000 1.039 50 S HN 1.610 nan 8.310 nan 0.000 0.485 51 T N 1.589 116.151 114.554 0.012 0.000 2.708 51 T HA 0.695 5.045 4.350 -0.000 0.000 0.256 51 T C -0.828 173.864 174.700 -0.013 0.000 0.946 51 T CA -0.733 61.366 62.100 -0.001 0.000 1.039 51 T CB 0.974 69.846 68.868 0.006 0.000 1.557 51 T HN 0.635 nan 8.240 nan 0.000 0.576 52 K N -0.025 120.358 120.400 -0.028 0.000 2.535 52 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 52 K C -0.982 175.585 176.600 -0.054 0.000 0.942 52 K CA -0.571 55.690 56.287 -0.043 0.000 0.798 52 K CB 2.470 34.931 32.500 -0.065 0.000 1.267 52 K HN 0.728 nan 8.250 nan 0.000 0.434 53 T N 0.168 114.692 114.554 -0.050 0.000 2.849 53 T HA 0.157 4.507 4.350 -0.000 0.000 0.276 53 T C 1.351 176.009 174.700 -0.070 0.000 0.971 53 T CA -0.332 61.732 62.100 -0.060 0.000 0.949 53 T CB 0.715 69.559 68.868 -0.041 0.000 1.093 53 T HN 0.725 nan 8.240 nan 0.000 0.545 54 R N 0.200 120.659 120.500 -0.067 0.000 2.249 54 R HA 0.060 4.399 4.340 -0.000 0.000 0.230 54 R C 1.313 177.589 176.300 -0.041 0.000 1.121 54 R CA 1.568 57.637 56.100 -0.052 0.000 0.997 54 R CB -0.426 29.851 30.300 -0.039 0.000 0.867 54 R HN 0.467 nan 8.270 nan 0.000 0.465 55 G N 0.206 108.982 108.800 -0.039 0.000 4.044 55 G HA2 0.134 4.094 3.960 -0.000 0.000 0.297 55 G HA3 0.134 4.094 3.960 -0.000 0.000 0.297 55 G C -0.141 174.734 174.900 -0.041 0.000 1.101 55 G CA -0.490 44.592 45.100 -0.030 0.000 0.884 55 G HN 0.405 nan 8.290 nan 0.000 0.538 56 E N -0.368 119.792 120.200 -0.066 0.000 2.743 56 E HA 0.162 4.512 4.350 -0.000 0.000 0.222 56 E C 0.262 176.790 176.600 -0.121 0.000 0.959 56 E CA -0.176 56.179 56.400 -0.074 0.000 1.198 56 E CB 1.522 31.186 29.700 -0.060 0.000 1.100 56 E HN 0.185 nan 8.360 nan 0.000 0.518 57 V N 0.948 120.757 119.914 -0.175 0.000 3.556 57 V HA 0.261 4.381 4.120 -0.000 0.000 0.292 57 V C 1.196 177.116 176.094 -0.289 0.000 1.030 57 V CA 0.378 62.483 62.300 -0.325 0.000 1.009 57 V CB 1.416 32.930 31.823 -0.516 0.000 1.242 57 V HN 0.252 nan 8.190 nan 0.000 0.431 58 A N -0.393 122.171 122.820 -0.427 0.000 2.307 58 A HA 0.285 4.605 4.320 -0.000 0.000 0.218 58 A C 0.412 178.068 177.584 0.120 0.000 1.228 58 A CA -0.049 51.906 52.037 -0.137 0.000 0.857 58 A CB -0.527 18.430 19.000 -0.073 0.000 0.897 58 A HN 0.710 nan 8.150 nan 0.000 0.495 59 Y N 0.035 120.303 120.300 -0.053 0.000 2.310 59 Y HA 0.397 4.947 4.550 -0.000 0.000 0.326 59 Y C 1.089 176.965 175.900 -0.040 0.000 1.151 59 Y CA -0.778 57.288 58.100 -0.056 0.000 1.195 59 Y CB 1.098 39.509 38.460 -0.083 0.000 1.210 59 Y HN 0.169 nan 8.280 nan 0.000 0.483 60 S N 1.211 116.989 115.700 0.131 0.000 2.652 60 S HA 0.302 4.771 4.470 -0.000 0.000 0.270 60 S C 1.237 175.864 174.600 0.045 0.000 1.243 60 S CA -0.115 58.122 58.200 0.062 0.000 0.999 60 S CB 1.145 64.365 63.200 0.033 0.000 0.973 60 S HN 0.913 nan 8.310 nan 0.000 0.544 61 G N 1.373 110.191 108.800 0.030 0.000 2.448 61 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.218 61 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.218 61 G C 0.663 175.570 174.900 0.011 0.000 1.135 61 G CA -0.228 44.886 45.100 0.023 0.000 0.784 61 G HN 0.822 nan 8.290 nan 0.000 0.543 62 R N 1.293 121.798 120.500 0.007 0.000 4.470 62 R HA -0.138 4.202 4.340 -0.000 0.000 0.158 62 R C 0.212 176.506 176.300 -0.010 0.000 0.332 62 R CA 0.181 56.281 56.100 0.001 0.000 0.887 62 R CB -0.227 30.070 30.300 -0.004 0.000 0.993 62 R HN 0.223 nan 8.270 nan 0.000 0.256 63 K N 4.938 125.336 120.400 -0.004 0.000 2.320 63 K HA -0.151 4.169 4.320 -0.000 0.000 0.273 63 K C 1.549 178.127 176.600 -0.036 0.000 1.146 63 K CA -0.020 56.259 56.287 -0.014 0.000 1.144 63 K CB 0.169 32.672 32.500 0.005 0.000 0.878 63 K HN 0.580 nan 8.250 nan 0.000 0.458 64 I N 5.665 126.165 120.570 -0.117 0.000 2.421 64 I HA -0.325 3.845 4.170 -0.000 0.000 0.218 64 I C 0.558 176.614 176.117 -0.101 0.000 0.949 64 I CA 1.830 62.998 61.300 -0.219 0.000 1.269 64 I CB 0.027 37.697 38.000 -0.550 0.000 0.974 64 I HN 0.590 nan 8.210 nan 0.000 0.373 65 W N -0.100 121.227 121.300 0.046 0.000 2.380 65 W HA 0.438 5.098 4.660 -0.000 0.000 0.441 65 W C -2.081 174.444 176.519 0.011 0.000 1.762 65 W CA -2.200 55.162 57.345 0.028 0.000 1.905 65 W CB -1.946 27.533 29.460 0.032 0.000 1.624 65 W HN -0.041 nan 8.180 nan 0.000 0.717 66 P HA 0.165 nan 4.420 nan 0.000 0.285 66 P C 0.539 177.893 177.300 0.091 0.000 1.269 66 P CA -0.236 62.938 63.100 0.124 0.000 0.844 66 P CB 1.225 32.969 31.700 0.073 0.000 1.094 67 Q N 1.650 121.460 119.800 0.016 0.000 2.077 67 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 67 Q C 0.028 175.990 176.000 -0.064 0.000 0.989 67 Q CA 2.055 57.845 55.803 -0.022 0.000 0.853 67 Q CB 0.014 28.725 28.738 -0.045 0.000 0.907 67 Q HN 0.230 nan 8.270 nan 0.000 0.418 68 K N -1.299 119.004 120.400 -0.162 0.000 2.395 68 K HA 0.264 4.584 4.320 -0.000 0.000 0.247 68 K C -0.718 175.711 176.600 -0.284 0.000 0.973 68 K CA -0.305 55.813 56.287 -0.282 0.000 0.828 68 K CB 1.256 33.424 32.500 -0.553 0.000 1.272 68 K HN 0.445 nan 8.250 nan 0.000 0.439 69 H N -1.274 117.788 119.070 -0.014 0.000 3.642 69 H HA -0.143 4.413 4.556 -0.000 0.000 0.185 69 H C 0.247 175.542 175.328 -0.055 0.000 0.992 69 H CA 0.922 56.952 56.048 -0.029 0.000 1.216 69 H CB -1.313 28.437 29.762 -0.021 0.000 1.055 69 H HN 0.589 nan 8.280 nan 0.000 0.351 70 T N -0.466 114.102 114.554 0.024 0.000 3.148 70 T HA 0.203 4.553 4.350 -0.000 0.000 0.253 70 T C 1.943 176.563 174.700 -0.133 0.000 1.134 70 T CA 0.978 63.019 62.100 -0.097 0.000 1.051 70 T CB 0.165 68.898 68.868 -0.225 0.000 0.959 70 T HN 0.822 nan 8.240 nan 0.000 0.525 71 G N 1.936 110.699 108.800 -0.062 0.000 2.186 71 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.266 71 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.266 71 G C 0.790 175.626 174.900 -0.107 0.000 0.982 71 G CA 0.417 45.476 45.100 -0.068 0.000 0.670 71 G HN 0.343 nan 8.290 nan 0.000 0.533 72 R N 0.161 120.563 120.500 -0.162 0.000 1.832 72 R HA 0.882 5.222 4.340 -0.000 0.000 0.134 72 R C 0.751 177.041 176.300 -0.017 0.000 0.929 72 R CA 0.445 56.428 56.100 -0.196 0.000 1.715 72 R CB -0.609 29.304 30.300 -0.644 0.000 1.392 72 R HN 0.906 nan 8.270 nan 0.000 0.655 73 A N 0.496 123.396 122.820 0.132 0.000 2.532 73 A HA 0.553 4.872 4.320 -0.000 0.000 0.290 73 A C -0.856 176.566 177.584 -0.269 0.000 1.143 73 A CA -0.832 51.177 52.037 -0.047 0.000 0.728 73 A CB 1.127 20.083 19.000 -0.074 0.000 1.317 73 A HN 0.532 nan 8.150 nan 0.000 0.414 74 R N 1.213 121.499 120.500 -0.357 0.000 2.537 74 R HA 0.517 4.857 4.340 -0.000 0.000 0.280 74 R C -1.047 174.829 176.300 -0.707 0.000 1.058 74 R CA 0.176 56.067 56.100 -0.349 0.000 1.057 74 R CB 0.131 30.322 30.300 -0.181 0.000 0.973 74 R HN 0.720 nan 8.270 nan 0.000 0.438 75 H N 0.579 119.598 119.070 -0.085 0.000 3.037 75 H HA 0.315 4.871 4.556 -0.000 0.000 0.355 75 H C -0.035 175.215 175.328 -0.129 0.000 1.263 75 H CA -0.338 55.595 56.048 -0.191 0.000 1.129 75 H CB 1.983 31.468 29.762 -0.463 0.000 1.861 75 H HN 0.769 nan 8.280 nan 0.000 0.546 76 G N 0.210 109.038 108.800 0.048 0.000 2.583 76 G HA2 0.115 4.075 3.960 -0.000 0.000 0.214 76 G HA3 0.115 4.075 3.960 -0.000 0.000 0.214 76 G C -0.285 174.624 174.900 0.015 0.000 2.072 76 G CA 0.075 45.189 45.100 0.023 0.000 0.745 76 G HN 0.649 nan 8.290 nan 0.000 0.762 77 D N -0.291 120.137 120.400 0.045 0.000 2.340 77 D HA 0.318 4.958 4.640 -0.000 0.000 0.240 77 D C 1.449 177.824 176.300 0.124 0.000 1.001 77 D CA -0.748 53.284 54.000 0.055 0.000 0.888 77 D CB 1.989 42.821 40.800 0.053 0.000 1.310 77 D HN 0.273 nan 8.370 nan 0.000 0.474 78 I N 1.173 121.804 120.570 0.102 0.000 2.145 78 I HA -0.256 3.914 4.170 -0.000 0.000 0.244 78 I C 2.620 178.803 176.117 0.110 0.000 1.075 78 I CA 1.804 63.113 61.300 0.014 0.000 1.332 78 I CB -0.783 36.994 38.000 -0.371 0.000 1.033 78 I HN 0.683 nan 8.210 nan 0.000 0.410 79 G N 0.971 109.881 108.800 0.184 0.000 3.048 79 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.226 79 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.226 79 G C 0.808 175.739 174.900 0.052 0.000 1.072 79 G CA 1.011 46.178 45.100 0.111 0.000 0.721 79 G HN 0.602 nan 8.290 nan 0.000 0.661 80 A N 0.665 123.536 122.820 0.086 0.000 2.322 80 A HA 0.603 4.923 4.320 -0.000 0.000 0.269 80 A C -0.093 177.533 177.584 0.070 0.000 1.094 80 A CA -0.638 51.439 52.037 0.066 0.000 0.807 80 A CB 0.933 19.985 19.000 0.087 0.000 1.047 80 A HN 0.143 nan 8.150 nan 0.000 0.487 81 P HA -0.202 nan 4.420 nan 0.000 0.207 81 P C 0.920 178.262 177.300 0.070 0.000 0.926 81 P CA 1.446 64.556 63.100 0.017 0.000 0.982 81 P CB -0.619 31.070 31.700 -0.017 0.000 0.686 82 I N -3.805 116.812 120.570 0.079 0.000 3.160 82 I HA -0.128 4.042 4.170 -0.000 0.000 0.311 82 I C 0.625 176.883 176.117 0.235 0.000 1.218 82 I CA 0.352 61.721 61.300 0.115 0.000 1.440 82 I CB -0.926 37.131 38.000 0.095 0.000 1.310 82 I HN 0.345 nan 8.210 nan 0.000 0.575 83 F N 3.566 123.499 119.950 -0.028 0.000 2.438 83 F HA -0.217 4.310 4.527 -0.000 0.000 0.470 83 F C 0.962 176.740 175.800 -0.038 0.000 1.194 83 F CA -0.113 57.844 58.000 -0.071 0.000 1.501 83 F CB -1.097 37.822 39.000 -0.135 0.000 2.261 83 F HN 0.636 nan 8.300 nan 0.000 0.739 84 V N 1.805 121.788 119.914 0.116 0.000 2.411 84 V HA -0.446 3.674 4.120 -0.000 0.000 0.225 84 V C 2.148 178.211 176.094 -0.050 0.000 0.970 84 V CA 2.538 64.848 62.300 0.017 0.000 1.103 84 V CB -1.351 30.480 31.823 0.013 0.000 0.871 84 V HN 1.007 nan 8.190 nan 0.000 0.510 85 G N 0.843 109.579 108.800 -0.108 0.000 2.809 85 G HA2 0.356 4.316 3.960 -0.000 0.000 0.260 85 G HA3 0.356 4.316 3.960 -0.000 0.000 0.260 85 G C 0.366 175.237 174.900 -0.048 0.000 0.734 85 G CA 0.715 45.769 45.100 -0.077 0.000 2.020 85 G HN 1.039 nan 8.290 nan 0.000 0.578 86 G N -0.283 108.484 108.800 -0.055 0.000 3.099 86 G HA2 0.647 4.607 3.960 -0.000 0.000 0.151 86 G HA3 0.647 4.607 3.960 -0.000 0.000 0.151 86 G C 0.015 174.868 174.900 -0.079 0.000 1.265 86 G CA -0.250 44.824 45.100 -0.043 0.000 0.981 86 G HN 0.748 nan 8.290 nan 0.000 0.601 87 G N -0.524 108.234 108.800 -0.071 0.000 2.805 87 G HA2 0.528 4.488 3.960 -0.000 0.000 0.283 87 G HA3 0.528 4.488 3.960 -0.000 0.000 0.283 87 G C -0.429 174.425 174.900 -0.076 0.000 1.508 87 G CA -0.251 44.797 45.100 -0.087 0.000 1.042 87 G HN 0.634 nan 8.290 nan 0.000 0.543 88 V N 2.657 122.529 119.914 -0.070 0.000 3.552 88 V HA -0.061 4.059 4.120 -0.000 0.000 0.296 88 V C 1.731 177.743 176.094 -0.136 0.000 1.193 88 V CA 0.616 62.868 62.300 -0.081 0.000 1.314 88 V CB 0.861 32.652 31.823 -0.053 0.000 1.053 88 V HN 0.532 nan 8.190 nan 0.000 0.507 89 V N 2.787 122.578 119.914 -0.205 0.000 2.282 89 V HA -0.008 4.112 4.120 -0.000 0.000 0.185 89 V C 0.873 176.713 176.094 -0.423 0.000 0.976 89 V CA 0.934 62.962 62.300 -0.454 0.000 1.175 89 V CB -0.576 30.873 31.823 -0.623 0.000 0.723 89 V HN 0.724 nan 8.190 nan 0.000 0.462 90 F N 1.981 121.936 119.950 0.008 0.000 2.913 90 F HA 0.501 5.028 4.527 -0.000 0.000 0.306 90 F C 1.259 177.065 175.800 0.010 0.000 1.205 90 F CA -0.680 57.324 58.000 0.008 0.000 1.359 90 F CB -1.371 37.633 39.000 0.007 0.000 1.260 90 F HN 0.267 nan 8.300 nan 0.000 0.545 91 G N 1.311 110.167 108.800 0.093 0.000 2.559 91 G HA2 0.196 4.156 3.960 -0.000 0.000 0.235 91 G HA3 0.196 4.156 3.960 -0.000 0.000 0.235 91 G C -2.352 172.604 174.900 0.092 0.000 1.266 91 G CA -0.892 44.250 45.100 0.070 0.000 0.847 91 G HN 0.111 nan 8.290 nan 0.000 0.583 92 P HA 0.078 nan 4.420 nan 0.000 0.267 92 P C -0.225 177.121 177.300 0.077 0.000 1.195 92 P CA 0.427 63.579 63.100 0.087 0.000 0.773 92 P CB 0.429 32.176 31.700 0.078 0.000 0.837 93 K N 2.161 122.612 120.400 0.086 0.000 2.502 93 K HA 0.420 4.740 4.320 -0.000 0.000 0.257 93 K C -2.758 173.891 176.600 0.081 0.000 0.938 93 K CA -2.412 53.918 56.287 0.071 0.000 0.819 93 K CB 1.362 33.902 32.500 0.066 0.000 1.333 93 K HN 0.118 nan 8.250 nan 0.000 0.434 94 P HA -0.032 nan 4.420 nan 0.000 0.259 94 P C -0.788 176.563 177.300 0.085 0.000 1.163 94 P CA 0.649 63.788 63.100 0.065 0.000 0.760 94 P CB 0.262 31.985 31.700 0.039 0.000 0.762 95 R N 0.995 121.575 120.500 0.133 0.000 2.979 95 R HA 0.335 4.674 4.340 -0.000 0.000 0.245 95 R C -1.789 174.672 176.300 0.269 0.000 1.104 95 R CA -0.925 55.260 56.100 0.142 0.000 1.056 95 R CB 0.386 30.737 30.300 0.086 0.000 1.265 95 R HN 0.243 nan 8.270 nan 0.000 0.470 96 D N 1.857 122.376 120.400 0.198 0.000 2.339 96 D HA 0.115 4.755 4.640 -0.000 0.000 0.245 96 D C -0.642 175.891 176.300 0.387 0.000 1.115 96 D CA -0.081 54.075 54.000 0.260 0.000 0.917 96 D CB 0.556 41.430 40.800 0.124 0.000 1.192 96 D HN 0.603 nan 8.370 nan 0.000 0.428 97 Y N 1.017 121.326 120.300 0.016 0.000 2.722 97 Y HA 0.211 4.761 4.550 -0.000 0.000 0.314 97 Y C 0.160 176.101 175.900 0.069 0.000 1.008 97 Y CA -0.925 57.202 58.100 0.045 0.000 1.294 97 Y CB 0.303 38.776 38.460 0.021 0.000 1.231 97 Y HN 0.294 nan 8.280 nan 0.000 0.558 98 S N 0.203 116.023 115.700 0.199 0.000 2.473 98 S HA 0.527 4.997 4.470 -0.000 0.000 0.307 98 S C -1.074 173.662 174.600 0.226 0.000 1.094 98 S CA -0.656 57.620 58.200 0.127 0.000 1.070 98 S CB 0.655 63.875 63.200 0.034 0.000 1.019 98 S HN 0.346 nan 8.310 nan 0.000 0.480 99 Y N -0.493 119.930 120.300 0.205 0.000 2.646 99 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 99 Y C -0.057 175.968 175.900 0.209 0.000 1.004 99 Y CA -1.224 56.975 58.100 0.166 0.000 1.301 99 Y CB -0.368 38.152 38.460 0.100 0.000 1.093 99 Y HN 0.563 nan 8.280 nan 0.000 0.530 100 T N 5.482 120.158 114.554 0.203 0.000 2.393 100 T HA -0.123 4.227 4.350 -0.000 0.000 0.225 100 T C 0.161 174.793 174.700 -0.113 0.000 1.123 100 T CA 0.682 62.857 62.100 0.125 0.000 1.701 100 T CB -0.568 68.347 68.868 0.078 0.000 1.100 100 T HN 0.619 nan 8.240 nan 0.000 0.472 101 L N 7.132 127.981 121.223 -0.625 0.000 2.426 101 L HA 0.357 4.697 4.340 -0.000 0.000 0.271 101 L C -2.008 174.502 176.870 -0.602 0.000 1.169 101 L CA -1.849 52.448 54.840 -0.906 0.000 0.836 101 L CB 0.122 40.930 42.059 -2.084 0.000 1.112 101 L HN 0.288 nan 8.230 nan 0.000 0.465 102 P HA -0.091 nan 4.420 nan 0.000 0.259 102 P C -0.949 176.199 177.300 -0.253 0.000 1.155 102 P CA 0.604 63.567 63.100 -0.228 0.000 0.759 102 P CB 0.117 31.723 31.700 -0.157 0.000 0.753 103 K N 3.407 123.704 120.400 -0.171 0.000 3.322 103 K HA 0.035 4.355 4.320 -0.000 0.000 0.291 103 K C 0.921 177.462 176.600 -0.098 0.000 1.131 103 K CA 0.432 56.640 56.287 -0.132 0.000 1.185 103 K CB -0.044 32.407 32.500 -0.081 0.000 1.338 103 K HN 0.408 nan 8.250 nan 0.000 0.380 104 K N -1.089 119.246 120.400 -0.109 0.000 2.705 104 K HA 0.041 4.361 4.320 -0.000 0.000 0.197 104 K C 0.927 177.483 176.600 -0.073 0.000 1.624 104 K CA 0.088 56.329 56.287 -0.076 0.000 1.197 104 K CB 0.889 33.352 32.500 -0.061 0.000 1.603 104 K HN -0.072 nan 8.250 nan 0.000 0.597 105 V N 2.381 122.233 119.914 -0.103 0.000 3.573 105 V HA 0.013 4.133 4.120 -0.000 0.000 0.270 105 V C 1.114 177.159 176.094 -0.082 0.000 1.221 105 V CA 0.842 63.091 62.300 -0.084 0.000 1.163 105 V CB -0.558 31.203 31.823 -0.103 0.000 0.847 105 V HN 0.174 nan 8.190 nan 0.000 0.468 106 R N 0.076 120.512 120.500 -0.106 0.000 2.480 106 R HA 0.256 4.596 4.340 -0.000 0.000 0.277 106 R C 0.923 177.228 176.300 0.009 0.000 1.008 106 R CA -0.067 56.008 56.100 -0.042 0.000 1.090 106 R CB 0.232 30.477 30.300 -0.092 0.000 1.234 106 R HN 0.307 nan 8.270 nan 0.000 0.549 107 K N 0.089 120.485 120.400 -0.007 0.000 2.763 107 K HA 0.174 4.494 4.320 -0.000 0.000 0.207 107 K C 1.433 178.037 176.600 0.008 0.000 1.532 107 K CA -0.066 56.216 56.287 -0.008 0.000 1.059 107 K CB -0.012 32.462 32.500 -0.044 0.000 1.854 107 K HN -0.155 nan 8.250 nan 0.000 0.497 108 K N 1.188 121.588 120.400 -0.001 0.000 2.034 108 K HA -0.117 4.203 4.320 -0.000 0.000 0.214 108 K C 2.041 178.665 176.600 0.041 0.000 1.051 108 K CA 2.102 58.398 56.287 0.015 0.000 0.931 108 K CB -0.712 31.794 32.500 0.009 0.000 0.715 108 K HN 0.377 nan 8.250 nan 0.000 0.446 109 G N 1.712 110.538 108.800 0.043 0.000 2.744 109 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.211 109 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.211 109 G C 1.330 176.281 174.900 0.086 0.000 1.143 109 G CA -0.133 45.006 45.100 0.065 0.000 0.788 109 G HN 0.090 nan 8.290 nan 0.000 0.534 110 L N 1.212 122.487 121.223 0.087 0.000 1.984 110 L HA 0.234 4.574 4.340 -0.000 0.000 0.207 110 L C 2.788 179.754 176.870 0.159 0.000 1.111 110 L CA 1.929 56.842 54.840 0.121 0.000 0.770 110 L CB -1.231 40.895 42.059 0.112 0.000 0.900 110 L HN 0.231 nan 8.230 nan 0.000 0.441 111 A N 0.031 122.973 122.820 0.204 0.000 2.194 111 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 111 A C 2.253 179.944 177.584 0.178 0.000 1.162 111 A CA 1.986 54.207 52.037 0.307 0.000 0.674 111 A CB -0.735 18.436 19.000 0.284 0.000 0.789 111 A HN 0.718 nan 8.150 nan 0.000 0.470 112 M N -0.718 118.956 119.600 0.123 0.000 2.156 112 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 112 M C 2.103 178.456 176.300 0.089 0.000 1.067 112 M CA 1.599 56.957 55.300 0.097 0.000 1.131 112 M CB -0.161 32.488 32.600 0.082 0.000 1.368 112 M HN 0.408 nan 8.290 nan 0.000 0.416 113 A N -0.813 122.059 122.820 0.088 0.000 2.209 113 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 113 A C 1.770 179.387 177.584 0.054 0.000 1.158 113 A CA 0.810 52.891 52.037 0.073 0.000 0.742 113 A CB -0.461 18.585 19.000 0.077 0.000 0.790 113 A HN 0.417 nan 8.150 nan 0.000 0.472 114 V N -1.260 118.688 119.914 0.058 0.000 3.125 114 V HA 0.026 4.146 4.120 -0.000 0.000 0.249 114 V C 2.662 178.790 176.094 0.056 0.000 1.113 114 V CA 1.180 63.486 62.300 0.011 0.000 1.106 114 V CB -0.156 31.630 31.823 -0.062 0.000 0.768 114 V HN 0.569 nan 8.190 nan 0.000 0.468 115 A N 0.546 123.418 122.820 0.087 0.000 1.831 115 A HA -0.206 4.114 4.320 -0.000 0.000 0.213 115 A C 1.988 179.615 177.584 0.073 0.000 1.223 115 A CA 1.771 53.864 52.037 0.094 0.000 0.604 115 A CB -0.851 18.206 19.000 0.095 0.000 0.878 115 A HN 0.497 nan 8.150 nan 0.000 0.450 116 D N -0.946 119.493 120.400 0.066 0.000 2.158 116 D HA -0.223 4.416 4.640 -0.000 0.000 0.197 116 D C 2.027 178.356 176.300 0.049 0.000 0.995 116 D CA 1.499 55.532 54.000 0.056 0.000 0.846 116 D CB -0.049 40.786 40.800 0.057 0.000 0.941 116 D HN 0.208 nan 8.370 nan 0.000 0.456 117 R N 0.260 120.788 120.500 0.047 0.000 2.127 117 R HA -0.001 4.339 4.340 -0.000 0.000 0.238 117 R C 1.790 178.114 176.300 0.040 0.000 1.134 117 R CA 1.607 57.730 56.100 0.037 0.000 0.975 117 R CB -0.928 29.388 30.300 0.026 0.000 0.865 117 R HN 0.256 nan 8.270 nan 0.000 0.447 118 A N 0.114 122.965 122.820 0.052 0.000 1.832 118 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 118 A C 2.080 179.692 177.584 0.047 0.000 1.242 118 A CA 1.172 53.243 52.037 0.057 0.000 0.603 118 A CB -0.754 18.294 19.000 0.081 0.000 0.902 118 A HN 0.340 nan 8.150 nan 0.000 0.455 119 R N -0.279 120.250 120.500 0.049 0.000 2.279 119 R HA -0.298 4.042 4.340 -0.000 0.000 0.264 119 R C 1.879 178.198 176.300 0.031 0.000 1.138 119 R CA 2.289 58.413 56.100 0.040 0.000 0.981 119 R CB -0.515 29.809 30.300 0.041 0.000 0.909 119 R HN 0.614 nan 8.270 nan 0.000 0.462 120 E N -1.654 118.564 120.200 0.029 0.000 2.147 120 E HA -0.188 4.161 4.350 -0.000 0.000 0.199 120 E C 1.685 178.295 176.600 0.016 0.000 1.005 120 E CA 1.621 58.034 56.400 0.021 0.000 0.810 120 E CB -0.320 29.393 29.700 0.021 0.000 0.736 120 E HN 0.731 nan 8.360 nan 0.000 0.460 121 G N 0.085 108.896 108.800 0.019 0.000 2.352 121 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.204 121 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.204 121 G C 0.983 175.891 174.900 0.012 0.000 1.004 121 G CA 0.214 45.322 45.100 0.013 0.000 0.648 121 G HN 0.164 nan 8.290 nan 0.000 0.491 122 K N 0.517 120.925 120.400 0.014 0.000 2.665 122 K HA 0.357 4.677 4.320 -0.000 0.000 0.196 122 K C 0.930 177.545 176.600 0.024 0.000 1.021 122 K CA -0.046 56.249 56.287 0.015 0.000 1.066 122 K CB -0.405 32.104 32.500 0.015 0.000 0.849 122 K HN 0.530 nan 8.250 nan 0.000 0.500 123 L N 0.435 121.675 121.223 0.028 0.000 2.452 123 L HA 0.438 4.778 4.340 -0.000 0.000 0.267 123 L C -0.437 176.451 176.870 0.031 0.000 1.188 123 L CA -0.127 54.737 54.840 0.040 0.000 0.821 123 L CB 0.404 42.494 42.059 0.052 0.000 1.102 123 L HN 0.096 nan 8.230 nan 0.000 0.470 124 L N 4.431 125.677 121.223 0.039 0.000 3.020 124 L HA 0.716 5.056 4.340 -0.000 0.000 0.273 124 L C -2.123 174.768 176.870 0.036 0.000 1.018 124 L CA -0.541 54.313 54.840 0.023 0.000 0.950 124 L CB 1.729 43.799 42.059 0.018 0.000 1.510 124 L HN 0.797 nan 8.230 nan 0.000 0.404 125 L N 1.259 122.489 121.223 0.012 0.000 2.902 125 L HA 0.682 5.022 4.340 -0.000 0.000 0.261 125 L C -0.760 176.090 176.870 -0.034 0.000 0.928 125 L CA -0.769 54.088 54.840 0.028 0.000 1.024 125 L CB 0.672 42.740 42.059 0.015 0.000 1.629 125 L HN 0.688 nan 8.230 nan 0.000 0.478 126 V N 0.276 120.179 119.914 -0.018 0.000 5.049 126 V HA 0.725 4.845 4.120 -0.000 0.000 0.272 126 V C 0.617 176.619 176.094 -0.153 0.000 1.299 126 V CA 1.327 63.554 62.300 -0.122 0.000 0.684 126 V CB 1.027 32.823 31.823 -0.044 0.000 1.251 126 V HN 1.200 nan 8.190 nan 0.000 0.380 127 E N -1.103 118.958 120.200 -0.231 0.000 1.306 127 E HA 0.208 4.557 4.350 -0.000 0.000 0.217 127 E C 0.442 176.914 176.600 -0.213 0.000 1.057 127 E CA 0.491 56.810 56.400 -0.134 0.000 1.133 127 E CB -0.926 28.735 29.700 -0.064 0.000 4.662 127 E HN 1.262 nan 8.360 nan 0.000 0.697 128 A N 0.291 122.986 122.820 -0.209 0.000 2.259 128 A HA 0.674 4.994 4.320 -0.000 0.000 0.278 128 A C -0.762 176.514 177.584 -0.513 0.000 1.107 128 A CA 0.291 52.276 52.037 -0.086 0.000 0.828 128 A CB 0.172 19.260 19.000 0.147 0.000 1.111 128 A HN 0.196 nan 8.150 nan 0.000 0.498 129 F N -1.206 118.634 119.950 -0.183 0.000 3.508 129 F HA 0.372 4.898 4.527 -0.000 0.000 0.414 129 F C 0.818 176.262 175.800 -0.593 0.000 1.119 129 F CA -0.183 57.275 58.000 -0.903 0.000 1.383 129 F CB 0.468 39.080 39.000 -0.646 0.000 2.460 129 F HN 0.633 nan 8.300 nan 0.000 0.737 130 A N 1.165 123.736 122.820 -0.414 0.000 2.016 130 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 130 A C 1.696 179.250 177.584 -0.050 0.000 1.162 130 A CA 1.141 53.176 52.037 -0.003 0.000 0.662 130 A CB -0.345 18.865 19.000 0.350 0.000 0.812 130 A HN 0.699 nan 8.150 nan 0.000 0.450 131 G N -0.017 108.661 108.800 -0.204 0.000 3.515 131 G HA2 0.441 4.401 3.960 -0.000 0.000 0.288 131 G HA3 0.441 4.401 3.960 -0.000 0.000 0.288 131 G C 0.181 175.040 174.900 -0.067 0.000 1.012 131 G CA 0.283 45.383 45.100 0.000 0.000 1.689 131 G HN 0.236 nan 8.290 nan 0.000 0.572 132 V N 2.255 122.116 119.914 -0.088 0.000 6.448 132 V HA 0.331 4.451 4.120 -0.000 0.000 0.273 132 V C 1.434 177.481 176.094 -0.078 0.000 1.610 132 V CA -0.309 61.916 62.300 -0.125 0.000 0.593 132 V CB -0.050 31.706 31.823 -0.112 0.000 1.480 132 V HN 0.770 nan 8.190 nan 0.000 0.367 133 N N 0.736 119.393 118.700 -0.071 0.000 2.696 133 N HA -0.197 4.543 4.740 -0.000 0.000 0.254 133 N C 0.562 176.043 175.510 -0.047 0.000 0.988 133 N CA 0.326 53.346 53.050 -0.051 0.000 0.775 133 N CB -1.313 37.157 38.487 -0.028 0.000 0.933 133 N HN 1.226 nan 8.380 nan 0.000 0.539 134 G N 0.493 109.251 108.800 -0.070 0.000 2.121 134 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.237 134 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.237 134 G C -0.153 174.731 174.900 -0.027 0.000 0.628 134 G CA 0.894 45.957 45.100 -0.061 0.000 1.062 134 G HN 0.457 nan 8.290 nan 0.000 0.350 135 K N 0.723 121.124 120.400 0.002 0.000 2.546 135 K HA 0.630 4.950 4.320 -0.000 0.000 0.264 135 K C 1.303 177.938 176.600 0.058 0.000 0.937 135 K CA -0.109 56.190 56.287 0.019 0.000 0.833 135 K CB 0.603 33.113 32.500 0.017 0.000 1.378 135 K HN 0.035 nan 8.250 nan 0.000 0.432 136 T N 1.827 116.408 114.554 0.045 0.000 2.674 136 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 136 T C 0.918 175.645 174.700 0.044 0.000 1.039 136 T CA 1.490 63.627 62.100 0.062 0.000 1.150 136 T CB -0.074 68.807 68.868 0.021 0.000 0.864 136 T HN 0.502 nan 8.240 nan 0.000 0.427 137 K N 0.634 121.045 120.400 0.019 0.000 2.296 137 K HA 0.037 4.357 4.320 -0.000 0.000 0.200 137 K C 2.395 179.007 176.600 0.021 0.000 1.048 137 K CA 0.323 56.610 56.287 -0.001 0.000 0.966 137 K CB 0.040 32.543 32.500 0.005 0.000 0.754 137 K HN 0.237 nan 8.250 nan 0.000 0.466 138 E N 0.655 120.888 120.200 0.055 0.000 2.035 138 E HA -0.229 4.121 4.350 -0.000 0.000 0.204 138 E C 1.735 178.419 176.600 0.141 0.000 1.025 138 E CA 1.707 58.154 56.400 0.079 0.000 0.835 138 E CB -0.170 29.569 29.700 0.065 0.000 0.764 138 E HN 0.354 nan 8.360 nan 0.000 0.457 139 F N 0.716 120.697 119.950 0.052 0.000 2.615 139 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 139 F C 1.937 177.879 175.800 0.236 0.000 1.124 139 F CA 0.202 58.288 58.000 0.143 0.000 1.451 139 F CB -0.226 38.810 39.000 0.061 0.000 1.103 139 F HN -0.019 nan 8.300 nan 0.000 0.569 140 L N 1.646 122.623 121.223 -0.411 0.000 2.081 140 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 140 L C 2.394 179.133 176.870 -0.219 0.000 1.080 140 L CA 2.122 56.689 54.840 -0.455 0.000 0.754 140 L CB -1.293 40.659 42.059 -0.179 0.000 0.893 140 L HN 0.252 nan 8.230 nan 0.000 0.433 141 A N -2.668 120.118 122.820 -0.056 0.000 2.119 141 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 141 A C 1.986 179.616 177.584 0.077 0.000 1.152 141 A CA 0.850 52.897 52.037 0.017 0.000 0.708 141 A CB -1.035 17.998 19.000 0.054 0.000 0.805 141 A HN 0.679 nan 8.150 nan 0.000 0.460 142 W N -0.151 121.102 121.300 -0.078 0.000 2.737 142 W HA 0.293 4.953 4.660 -0.000 0.000 0.262 142 W C 1.975 178.513 176.519 0.031 0.000 1.282 142 W CA 0.743 58.109 57.345 0.035 0.000 1.386 142 W CB 0.280 29.867 29.460 0.213 0.000 1.099 142 W HN 0.278 nan 8.180 nan 0.000 0.621 143 A N -0.521 122.295 122.820 -0.006 0.000 2.251 143 A HA 0.063 4.383 4.320 -0.000 0.000 0.209 143 A C 1.727 179.312 177.584 0.001 0.000 1.187 143 A CA 0.748 52.791 52.037 0.009 0.000 0.823 143 A CB -0.390 18.411 19.000 -0.332 0.000 0.846 143 A HN 0.265 nan 8.150 nan 0.000 0.486 144 K N -0.339 120.025 120.400 -0.059 0.000 2.202 144 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 144 K C 1.586 178.123 176.600 -0.105 0.000 1.051 144 K CA 0.679 56.929 56.287 -0.061 0.000 0.977 144 K CB 0.053 32.524 32.500 -0.048 0.000 0.792 144 K HN 0.349 nan 8.250 nan 0.000 0.469 145 E N 0.886 120.982 120.200 -0.173 0.000 2.001 145 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 145 E C 2.064 178.521 176.600 -0.240 0.000 0.994 145 E CA 1.145 57.405 56.400 -0.233 0.000 0.815 145 E CB -0.586 28.888 29.700 -0.376 0.000 0.770 145 E HN 0.338 nan 8.360 nan 0.000 0.453 146 A N 0.584 123.208 122.820 -0.327 0.000 1.968 146 A HA -0.255 4.065 4.320 -0.000 0.000 0.227 146 A C 1.781 179.286 177.584 -0.132 0.000 1.381 146 A CA 3.083 54.969 52.037 -0.251 0.000 0.697 146 A CB -0.916 17.992 19.000 -0.154 0.000 0.836 146 A HN 0.571 nan 8.150 nan 0.000 0.497 147 G N -2.754 105.990 108.800 -0.093 0.000 2.247 147 G HA2 0.038 3.998 3.960 -0.000 0.000 0.111 147 G HA3 0.038 3.998 3.960 -0.000 0.000 0.111 147 G C -0.285 174.577 174.900 -0.064 0.000 1.045 147 G CA -0.100 44.953 45.100 -0.078 0.000 0.715 147 G HN 0.763 nan 8.290 nan 0.000 0.485 148 L N 1.187 122.378 121.223 -0.052 0.000 2.387 148 L HA 0.355 4.695 4.340 -0.000 0.000 0.259 148 L C 0.576 177.300 176.870 -0.243 0.000 1.050 148 L CA -0.870 53.913 54.840 -0.096 0.000 0.922 148 L CB 0.875 43.040 42.059 0.177 0.000 1.280 148 L HN 0.151 nan 8.230 nan 0.000 0.449 149 D N 1.039 121.255 120.400 -0.305 0.000 2.269 149 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 149 D C 1.669 177.664 176.300 -0.509 0.000 0.963 149 D CA 1.047 54.869 54.000 -0.296 0.000 0.864 149 D CB 0.256 40.924 40.800 -0.221 0.000 0.936 149 D HN 0.682 nan 8.370 nan 0.000 0.505 150 G N -0.603 107.590 108.800 -1.012 0.000 2.195 150 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.224 150 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.224 150 G C 1.343 175.604 174.900 -1.065 0.000 0.990 150 G CA 0.403 44.419 45.100 -1.807 0.000 0.639 150 G HN 0.312 nan 8.290 nan 0.000 0.514 151 S N 0.207 115.557 115.700 -0.583 0.000 2.387 151 S HA 0.114 4.584 4.470 -0.000 0.000 0.226 151 S C 0.795 175.244 174.600 -0.251 0.000 1.026 151 S CA 0.986 58.995 58.200 -0.318 0.000 0.972 151 S CB 0.091 63.166 63.200 -0.209 0.000 0.814 151 S HN 0.666 nan 8.310 nan 0.000 0.477 152 E N 2.816 122.853 120.200 -0.271 0.000 2.081 152 E HA 0.278 4.628 4.350 -0.000 0.000 0.281 152 E C -0.495 176.087 176.600 -0.031 0.000 0.986 152 E CA -0.408 55.919 56.400 -0.122 0.000 0.796 152 E CB 0.968 30.619 29.700 -0.082 0.000 1.085 152 E HN 0.339 nan 8.360 nan 0.000 0.398 153 S N 1.397 117.144 115.700 0.077 0.000 2.568 153 S HA 0.261 4.731 4.470 -0.000 0.000 0.282 153 S C 0.156 174.888 174.600 0.220 0.000 1.338 153 S CA -0.768 57.584 58.200 0.253 0.000 1.045 153 S CB 0.957 64.267 63.200 0.183 0.000 0.873 153 S HN 0.228 nan 8.310 nan 0.000 0.516 154 V N 2.898 122.988 119.914 0.293 0.000 2.668 154 V HA 0.309 4.429 4.120 -0.000 0.000 0.304 154 V C -0.560 175.614 176.094 0.133 0.000 1.071 154 V CA -0.942 61.479 62.300 0.202 0.000 0.894 154 V CB 1.685 33.662 31.823 0.257 0.000 1.008 154 V HN 0.940 nan 8.190 nan 0.000 0.425 155 L N 5.877 127.145 121.223 0.075 0.000 2.515 155 L HA 0.456 4.796 4.340 -0.000 0.000 0.281 155 L C -0.524 176.371 176.870 0.043 0.000 1.131 155 L CA 0.492 55.354 54.840 0.036 0.000 0.905 155 L CB 0.256 42.322 42.059 0.011 0.000 1.246 155 L HN 0.614 nan 8.230 nan 0.000 0.463 156 L N 6.562 127.801 121.223 0.028 0.000 2.350 156 L HA 0.711 5.051 4.340 -0.000 0.000 0.275 156 L C -0.149 176.720 176.870 -0.001 0.000 1.099 156 L CA 0.132 54.985 54.840 0.022 0.000 0.808 156 L CB 1.562 43.601 42.059 -0.033 0.000 1.149 156 L HN 0.617 nan 8.230 nan 0.000 0.442 157 V N 1.500 121.429 119.914 0.025 0.000 3.181 157 V HA 0.975 5.095 4.120 -0.000 0.000 0.308 157 V C -0.554 175.564 176.094 0.039 0.000 1.214 157 V CA 0.138 62.449 62.300 0.019 0.000 1.053 157 V CB 1.758 33.600 31.823 0.032 0.000 1.069 157 V HN 1.110 nan 8.190 nan 0.000 0.441 158 T N 0.871 115.440 114.554 0.024 0.000 3.081 158 T HA 0.174 4.524 4.350 -0.000 0.000 0.369 158 T C 0.552 175.240 174.700 -0.021 0.000 1.688 158 T CA 0.291 62.411 62.100 0.033 0.000 0.971 158 T CB -0.916 67.993 68.868 0.068 0.000 1.899 158 T HN 2.383 nan 8.240 nan 0.000 0.509 159 G N 2.330 111.126 108.800 -0.006 0.000 2.807 159 G HA2 0.046 4.006 3.960 -0.000 0.000 0.207 159 G HA3 0.046 4.006 3.960 -0.000 0.000 0.207 159 G C 0.553 175.410 174.900 -0.072 0.000 1.151 159 G CA 0.287 45.369 45.100 -0.030 0.000 0.800 159 G HN 0.866 nan 8.290 nan 0.000 0.523 160 N N 0.801 119.430 118.700 -0.119 0.000 2.410 160 N HA 0.035 4.775 4.740 -0.000 0.000 0.281 160 N C 1.223 176.606 175.510 -0.213 0.000 1.241 160 N CA -0.184 52.743 53.050 -0.203 0.000 0.998 160 N CB 0.259 38.514 38.487 -0.387 0.000 1.376 160 N HN 0.392 nan 8.380 nan 0.000 0.490 161 E N 2.067 122.177 120.200 -0.151 0.000 2.097 161 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 161 E C 1.506 178.004 176.600 -0.171 0.000 1.000 161 E CA 1.139 57.458 56.400 -0.134 0.000 0.804 161 E CB 0.059 29.701 29.700 -0.097 0.000 0.740 161 E HN 0.566 nan 8.360 nan 0.000 0.454 162 L N 0.476 121.583 121.223 -0.194 0.000 1.971 162 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 162 L C 2.451 179.140 176.870 -0.302 0.000 1.072 162 L CA 1.442 56.150 54.840 -0.221 0.000 0.758 162 L CB -1.120 40.799 42.059 -0.233 0.000 0.889 162 L HN 0.026 nan 8.230 nan 0.000 0.433 163 V N -1.077 118.567 119.914 -0.449 0.000 2.343 163 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 163 V C 2.724 178.575 176.094 -0.405 0.000 1.051 163 V CA 1.496 63.450 62.300 -0.577 0.000 1.036 163 V CB -0.490 30.837 31.823 -0.825 0.000 0.654 163 V HN 0.357 nan 8.190 nan 0.000 0.451 164 R N 0.565 120.886 120.500 -0.297 0.000 2.249 164 R HA -0.238 4.102 4.340 -0.000 0.000 0.229 164 R C 2.392 178.576 176.300 -0.193 0.000 1.104 164 R CA 2.310 58.280 56.100 -0.217 0.000 0.876 164 R CB -0.861 29.346 30.300 -0.155 0.000 0.871 164 R HN 0.451 nan 8.270 nan 0.000 0.426 165 R N -0.575 119.835 120.500 -0.150 0.000 2.133 165 R HA -0.176 4.164 4.340 -0.000 0.000 0.247 165 R C 2.197 178.440 176.300 -0.095 0.000 1.151 165 R CA 1.498 57.534 56.100 -0.107 0.000 0.971 165 R CB -0.584 29.666 30.300 -0.084 0.000 0.866 165 R HN 0.384 nan 8.270 nan 0.000 0.447 166 A N 1.103 123.842 122.820 -0.136 0.000 1.940 166 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 166 A C 2.267 179.827 177.584 -0.039 0.000 1.176 166 A CA 1.824 53.831 52.037 -0.050 0.000 0.631 166 A CB -0.428 18.479 19.000 -0.155 0.000 0.814 166 A HN 0.434 nan 8.150 nan 0.000 0.446 167 A N -1.152 121.494 122.820 -0.290 0.000 1.878 167 A HA 0.296 4.616 4.320 -0.000 0.000 0.215 167 A C 1.554 179.060 177.584 -0.129 0.000 1.310 167 A CA 1.245 53.119 52.037 -0.273 0.000 0.612 167 A CB -0.676 18.102 19.000 -0.370 0.000 0.989 167 A HN 0.549 nan 8.150 nan 0.000 0.472 168 R N -0.624 119.795 120.500 -0.136 0.000 3.188 168 R HA -0.343 3.997 4.340 -0.000 0.000 0.678 168 R C 1.417 177.660 176.300 -0.096 0.000 0.241 168 R CA 2.080 58.120 56.100 -0.101 0.000 2.074 168 R CB -1.410 28.841 30.300 -0.081 0.000 0.714 168 R HN 0.745 nan 8.270 nan 0.000 0.670 169 N N -0.601 118.054 118.700 -0.074 0.000 1.285 169 N HA -0.289 4.451 4.740 -0.000 0.000 0.117 169 N C -0.210 175.237 175.510 -0.105 0.000 0.384 169 N CA 1.655 54.663 53.050 -0.070 0.000 0.817 169 N CB -0.358 38.097 38.487 -0.053 0.000 0.792 169 N HN 0.321 nan 8.380 nan 0.000 1.363 170 L N 1.633 122.772 121.223 -0.140 0.000 4.586 170 L HA -0.208 4.132 4.340 -0.000 0.000 0.568 170 L C -1.344 175.370 176.870 -0.261 0.000 0.973 170 L CA 0.345 55.029 54.840 -0.260 0.000 0.485 170 L CB -0.796 40.985 42.059 -0.463 0.000 0.520 170 L HN 0.293 nan 8.230 nan 0.000 1.132 171 P HA -0.240 nan 4.420 nan 0.000 0.205 171 P C 1.294 178.600 177.300 0.010 0.000 1.046 171 P CA 2.113 65.211 63.100 -0.002 0.000 0.968 171 P CB -0.347 31.442 31.700 0.148 0.000 0.753 172 W N -1.116 120.205 121.300 0.035 0.000 2.831 172 W HA 0.046 4.706 4.660 -0.000 0.000 0.260 172 W C -0.775 175.775 176.519 0.052 0.000 1.261 172 W CA 0.136 57.503 57.345 0.037 0.000 1.291 172 W CB -1.863 27.620 29.460 0.040 0.000 1.137 172 W HN -0.231 nan 8.180 nan 0.000 0.661 173 V N 2.365 122.189 119.914 -0.150 0.000 2.347 173 V HA 0.157 4.277 4.120 -0.000 0.000 0.280 173 V C 0.107 176.161 176.094 -0.068 0.000 1.021 173 V CA -0.640 61.570 62.300 -0.149 0.000 0.847 173 V CB 1.609 33.267 31.823 -0.276 0.000 0.990 173 V HN -0.160 nan 8.190 nan 0.000 0.444 174 V N 4.215 124.113 119.914 -0.027 0.000 2.204 174 V HA 0.189 4.309 4.120 -0.000 0.000 0.264 174 V C 0.703 176.774 176.094 -0.038 0.000 1.106 174 V CA -0.264 62.021 62.300 -0.025 0.000 0.947 174 V CB 0.975 32.793 31.823 -0.009 0.000 1.164 174 V HN 0.914 nan 8.190 nan 0.000 0.461 175 T N 4.456 118.971 114.554 -0.065 0.000 2.834 175 T HA 0.527 4.877 4.350 -0.000 0.000 0.298 175 T C -0.442 174.223 174.700 -0.059 0.000 0.966 175 T CA 0.450 62.501 62.100 -0.082 0.000 1.141 175 T CB 0.158 68.956 68.868 -0.117 0.000 0.905 175 T HN 0.276 nan 8.240 nan 0.000 0.535 176 L N 3.515 124.707 121.223 -0.052 0.000 2.223 176 L HA 0.938 5.277 4.340 -0.000 0.000 0.243 176 L C -0.101 176.748 176.870 -0.035 0.000 1.105 176 L CA -0.813 54.007 54.840 -0.034 0.000 0.943 176 L CB 1.265 43.316 42.059 -0.014 0.000 1.542 176 L HN 0.789 nan 8.230 nan 0.000 0.437 177 A N -0.448 122.360 122.820 -0.019 0.000 2.437 177 A HA 0.815 5.135 4.320 -0.000 0.000 0.292 177 A C -2.303 175.289 177.584 0.012 0.000 1.173 177 A CA -1.101 50.929 52.037 -0.012 0.000 0.785 177 A CB 0.888 19.878 19.000 -0.017 0.000 1.351 177 A HN 0.525 nan 8.150 nan 0.000 0.431 178 P HA -0.145 nan 4.420 nan 0.000 0.213 178 P C 0.272 177.602 177.300 0.049 0.000 1.170 178 P CA 1.339 64.470 63.100 0.051 0.000 0.893 178 P CB -0.077 31.659 31.700 0.061 0.000 0.784 179 E N 0.311 120.531 120.200 0.033 0.000 2.413 179 E HA 0.244 4.594 4.350 -0.000 0.000 0.204 179 E C 0.777 177.392 176.600 0.025 0.000 1.275 179 E CA 0.453 56.870 56.400 0.028 0.000 1.090 179 E CB -1.320 28.390 29.700 0.015 0.000 1.145 179 E HN 0.350 nan 8.360 nan 0.000 0.472 180 G N 0.950 109.770 108.800 0.033 0.000 4.485 180 G HA2 0.204 4.164 3.960 -0.000 0.000 0.238 180 G HA3 0.204 4.164 3.960 -0.000 0.000 0.238 180 G C -1.176 173.747 174.900 0.038 0.000 1.216 180 G CA -0.758 44.358 45.100 0.027 0.000 0.611 180 G HN 0.139 nan 8.290 nan 0.000 0.422 181 L N 2.228 123.489 121.223 0.062 0.000 2.283 181 L HA 0.551 4.891 4.340 -0.000 0.000 0.287 181 L C -0.167 176.747 176.870 0.074 0.000 1.073 181 L CA -1.141 53.741 54.840 0.070 0.000 0.822 181 L CB 0.099 42.227 42.059 0.116 0.000 1.186 181 L HN 0.457 nan 8.230 nan 0.000 0.436 182 N N 2.725 121.463 118.700 0.062 0.000 2.424 182 N HA 0.295 5.035 4.740 -0.000 0.000 0.271 182 N C 0.841 176.408 175.510 0.095 0.000 0.985 182 N CA -0.499 52.598 53.050 0.079 0.000 0.921 182 N CB 1.601 40.137 38.487 0.082 0.000 1.149 182 N HN 0.346 nan 8.380 nan 0.000 0.492 183 V N -0.233 119.749 119.914 0.113 0.000 2.982 183 V HA -0.233 3.887 4.120 -0.000 0.000 0.265 183 V C 1.569 177.745 176.094 0.137 0.000 1.122 183 V CA 1.113 63.482 62.300 0.115 0.000 1.143 183 V CB -1.532 30.368 31.823 0.129 0.000 0.726 183 V HN 0.743 nan 8.190 nan 0.000 0.507 184 Y N 2.412 122.714 120.300 0.004 0.000 2.114 184 Y HA -0.049 4.501 4.550 -0.000 0.000 0.284 184 Y C 2.298 178.202 175.900 0.006 0.000 1.119 184 Y CA 1.968 60.064 58.100 -0.007 0.000 1.108 184 Y CB -0.609 37.827 38.460 -0.041 0.000 0.995 184 Y HN 0.279 nan 8.280 nan 0.000 0.491 185 D N 0.338 120.654 120.400 -0.140 0.000 2.310 185 D HA -0.133 4.506 4.640 -0.000 0.000 0.212 185 D C 2.336 178.565 176.300 -0.119 0.000 0.965 185 D CA 1.168 55.029 54.000 -0.232 0.000 0.879 185 D CB 0.012 40.754 40.800 -0.097 0.000 0.921 185 D HN 0.458 nan 8.370 nan 0.000 0.510 186 I N 0.558 121.100 120.570 -0.047 0.000 2.163 186 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 186 I C 2.467 178.570 176.117 -0.022 0.000 1.081 186 I CA 0.722 62.012 61.300 -0.018 0.000 1.353 186 I CB -0.330 37.678 38.000 0.013 0.000 1.054 186 I HN -0.113 nan 8.210 nan 0.000 0.407 187 V N 2.081 121.984 119.914 -0.017 0.000 2.220 187 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 187 V C 2.635 178.706 176.094 -0.037 0.000 1.049 187 V CA 2.496 64.794 62.300 -0.004 0.000 1.003 187 V CB -1.076 30.765 31.823 0.031 0.000 0.634 187 V HN 0.529 nan 8.190 nan 0.000 0.444 188 R N 1.844 122.278 120.500 -0.110 0.000 2.185 188 R HA -0.162 4.177 4.340 -0.000 0.000 0.247 188 R C 0.992 177.251 176.300 -0.069 0.000 1.159 188 R CA 1.616 57.642 56.100 -0.124 0.000 0.988 188 R CB -1.468 28.664 30.300 -0.280 0.000 0.871 188 R HN 0.625 nan 8.270 nan 0.000 0.458 189 T N -1.112 113.408 114.554 -0.057 0.000 2.728 189 T HA 0.218 4.568 4.350 -0.000 0.000 0.296 189 T C 0.497 175.204 174.700 0.011 0.000 0.940 189 T CA -0.835 61.260 62.100 -0.008 0.000 1.013 189 T CB 2.030 70.899 68.868 0.001 0.000 0.912 189 T HN 0.247 nan 8.240 nan 0.000 0.484 190 E N 2.521 122.735 120.200 0.023 0.000 2.007 190 E HA -0.161 4.189 4.350 -0.000 0.000 0.203 190 E C 1.049 177.664 176.600 0.025 0.000 1.020 190 E CA 1.012 57.424 56.400 0.020 0.000 0.845 190 E CB 0.082 29.790 29.700 0.013 0.000 0.779 190 E HN 0.586 nan 8.360 nan 0.000 0.466 191 R N 0.924 121.445 120.500 0.036 0.000 2.368 191 R HA 0.381 4.721 4.340 -0.000 0.000 0.302 191 R C -1.039 175.296 176.300 0.059 0.000 1.002 191 R CA -0.305 55.819 56.100 0.041 0.000 0.929 191 R CB 0.774 31.096 30.300 0.038 0.000 1.073 191 R HN 0.117 nan 8.270 nan 0.000 0.464 192 L N 5.239 126.492 121.223 0.049 0.000 2.287 192 L HA 0.485 4.824 4.340 -0.000 0.000 0.287 192 L C -1.343 175.565 176.870 0.063 0.000 1.022 192 L CA -0.753 54.116 54.840 0.049 0.000 0.814 192 L CB 1.594 43.668 42.059 0.025 0.000 1.217 192 L HN 0.390 nan 8.230 nan 0.000 0.420 193 V N 6.176 126.140 119.914 0.083 0.000 2.667 193 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 193 V C 0.199 176.355 176.094 0.103 0.000 1.048 193 V CA -0.400 61.963 62.300 0.104 0.000 0.928 193 V CB 1.890 33.803 31.823 0.150 0.000 1.004 193 V HN 0.936 nan 8.190 nan 0.000 0.444 194 M N 1.760 121.433 119.600 0.123 0.000 3.528 194 M HA 0.565 5.045 4.480 -0.000 0.000 0.379 194 M C -1.731 174.680 176.300 0.184 0.000 1.684 194 M CA -0.580 54.805 55.300 0.142 0.000 0.776 194 M CB 2.005 34.692 32.600 0.146 0.000 2.539 194 M HN 0.720 nan 8.290 nan 0.000 0.445 195 D N -0.652 119.870 120.400 0.202 0.000 2.661 195 D HA 0.403 5.043 4.640 -0.000 0.000 0.228 195 D C -0.333 176.109 176.300 0.237 0.000 1.210 195 D CA -0.525 53.605 54.000 0.217 0.000 0.826 195 D CB 1.513 42.460 40.800 0.245 0.000 1.542 195 D HN 0.496 nan 8.370 nan 0.000 0.447 196 L N 1.113 122.453 121.223 0.196 0.000 2.191 196 L HA 0.016 4.356 4.340 -0.000 0.000 0.212 196 L C 1.086 178.114 176.870 0.264 0.000 1.103 196 L CA 0.999 55.963 54.840 0.206 0.000 0.769 196 L CB -0.106 42.042 42.059 0.149 0.000 0.908 196 L HN 0.508 nan 8.230 nan 0.000 0.438 197 D N -0.233 120.298 120.400 0.218 0.000 2.349 197 D HA 0.083 4.723 4.640 -0.000 0.000 0.215 197 D C 1.190 177.605 176.300 0.192 0.000 1.016 197 D CA 0.695 54.807 54.000 0.187 0.000 0.870 197 D CB 0.565 41.450 40.800 0.141 0.000 0.917 197 D HN 0.275 nan 8.370 nan 0.000 0.524 198 A N -0.554 122.403 122.820 0.229 0.000 2.749 198 A HA 0.316 4.636 4.320 -0.000 0.000 0.299 198 A C 0.501 178.254 177.584 0.282 0.000 1.105 198 A CA -0.594 51.564 52.037 0.203 0.000 0.987 198 A CB -0.346 18.744 19.000 0.150 0.000 1.180 198 A HN 0.285 nan 8.150 nan 0.000 0.528 199 W N -1.043 120.349 121.300 0.153 0.000 3.826 199 W HA 0.155 4.815 4.660 -0.000 0.000 0.176 199 W C 1.373 178.083 176.519 0.318 0.000 1.041 199 W CA 0.769 58.241 57.345 0.211 0.000 1.499 199 W CB 0.326 29.867 29.460 0.135 0.000 0.617 199 W HN 0.301 nan 8.180 nan 0.000 0.918 200 E N 0.501 121.019 120.200 0.531 0.000 2.072 200 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 200 E C 1.909 178.591 176.600 0.136 0.000 0.982 200 E CA 1.546 58.157 56.400 0.351 0.000 0.803 200 E CB -0.203 29.683 29.700 0.310 0.000 0.755 200 E HN 0.085 nan 8.360 nan 0.000 0.453 201 V N 0.873 120.876 119.914 0.149 0.000 2.720 201 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 201 V C 1.818 177.945 176.094 0.054 0.000 1.082 201 V CA 1.765 64.115 62.300 0.084 0.000 1.101 201 V CB -0.667 31.213 31.823 0.094 0.000 0.693 201 V HN 0.479 nan 8.190 nan 0.000 0.479 202 F N 0.423 120.307 119.950 -0.110 0.000 2.293 202 F HA -0.005 4.522 4.527 -0.000 0.000 0.297 202 F C 2.197 177.834 175.800 -0.273 0.000 1.089 202 F CA 1.702 59.581 58.000 -0.201 0.000 1.377 202 F CB -0.189 38.630 39.000 -0.302 0.000 1.051 202 F HN 0.170 nan 8.300 nan 0.000 0.511 203 Q N 0.262 119.687 119.800 -0.625 0.000 2.163 203 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 203 Q C 1.405 177.178 176.000 -0.380 0.000 0.954 203 Q CA 0.748 56.127 55.803 -0.706 0.000 0.851 203 Q CB -0.294 28.140 28.738 -0.508 0.000 0.928 203 Q HN 0.461 nan 8.270 nan 0.000 0.459 204 N N 1.092 119.665 118.700 -0.211 0.000 2.651 204 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 204 N C 1.394 176.820 175.510 -0.141 0.000 1.149 204 N CA 0.830 53.805 53.050 -0.125 0.000 0.933 204 N CB -0.024 38.429 38.487 -0.058 0.000 0.974 204 N HN 0.279 nan 8.380 nan 0.000 0.448 205 R N -0.132 120.237 120.500 -0.218 0.000 2.316 205 R HA 0.134 4.474 4.340 -0.000 0.000 0.201 205 R C 0.361 176.521 176.300 -0.234 0.000 0.888 205 R CA 0.090 56.077 56.100 -0.189 0.000 1.041 205 R CB 0.490 30.692 30.300 -0.162 0.000 1.115 205 R HN -0.109 nan 8.270 nan 0.000 0.559 206 I N -0.093 120.257 120.570 -0.367 0.000 3.830 206 I HA 0.328 4.498 4.170 -0.000 0.000 0.272 206 I C 0.947 176.924 176.117 -0.232 0.000 1.333 206 I CA -0.926 60.170 61.300 -0.340 0.000 1.006 206 I CB 0.394 38.060 38.000 -0.558 0.000 1.472 206 I HN 0.084 nan 8.210 nan 0.000 0.604 207 G N 0.101 108.793 108.800 -0.180 0.000 4.126 207 G HA2 0.576 4.536 3.960 -0.000 0.000 0.282 207 G HA3 0.576 4.536 3.960 -0.000 0.000 0.282 207 G C 0.047 174.890 174.900 -0.094 0.000 1.221 207 G CA -0.013 45.020 45.100 -0.113 0.000 1.527 207 G HN 1.006 nan 8.290 nan 0.000 0.612 208 G N 0.000 108.732 108.800 -0.113 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925