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 3ohj_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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 K N 1.563 121.987 120.400 0.039 0.000 3.569 2 K HA -0.202 4.118 4.320 -0.000 0.000 0.382 2 K C -0.318 176.315 176.600 0.056 0.000 0.865 2 K CA 1.713 58.025 56.287 0.042 0.000 0.865 2 K CB -0.757 31.766 32.500 0.039 0.000 1.719 2 K HN 0.873 nan 8.250 nan 0.000 0.338 3 E N 0.519 120.753 120.200 0.056 0.000 3.068 3 E HA 0.092 4.442 4.350 -0.000 0.000 0.156 3 E C -0.848 175.791 176.600 0.064 0.000 0.914 3 E CA -0.603 55.843 56.400 0.077 0.000 1.393 3 E CB 0.587 30.338 29.700 0.085 0.000 1.016 3 E HN 0.239 nan 8.360 nan 0.000 0.434 4 V N 2.045 121.983 119.914 0.041 0.000 2.258 4 V HA 0.475 4.594 4.120 -0.000 0.000 0.258 4 V C 0.629 176.725 176.094 0.002 0.000 1.121 4 V CA -0.050 62.260 62.300 0.017 0.000 0.942 4 V CB 0.170 32.001 31.823 0.013 0.000 1.170 4 V HN 0.476 nan 8.190 nan 0.000 0.487 5 A N 4.663 127.470 122.820 -0.022 0.000 2.251 5 A HA 0.713 5.033 4.320 -0.000 0.000 0.278 5 A C -0.102 177.431 177.584 -0.086 0.000 1.206 5 A CA -0.317 51.683 52.037 -0.061 0.000 0.822 5 A CB 0.738 19.663 19.000 -0.126 0.000 1.187 5 A HN 0.545 nan 8.150 nan 0.000 0.504 6 V N 0.875 120.734 119.914 -0.093 0.000 2.357 6 V HA 0.197 4.317 4.120 -0.000 0.000 0.281 6 V C -0.437 175.661 176.094 0.006 0.000 1.015 6 V CA -0.606 61.673 62.300 -0.035 0.000 0.827 6 V CB 0.413 32.225 31.823 -0.018 0.000 1.018 6 V HN 0.750 nan 8.190 nan 0.000 0.432 7 Y N 3.765 123.984 120.300 -0.134 0.000 2.648 7 Y HA 0.207 4.757 4.550 -0.000 0.000 0.353 7 Y C 0.385 176.236 175.900 -0.082 0.000 1.271 7 Y CA 0.269 58.299 58.100 -0.115 0.000 1.483 7 Y CB 0.592 38.996 38.460 -0.092 0.000 1.359 7 Y HN 0.774 nan 8.280 nan 0.000 0.669 8 Q N 3.818 123.630 119.800 0.019 0.000 2.709 8 Q HA 0.337 4.677 4.340 -0.000 0.000 0.232 8 Q C -0.964 174.853 176.000 -0.306 0.000 0.856 8 Q CA -0.319 55.393 55.803 -0.152 0.000 0.788 8 Q CB -0.374 28.357 28.738 -0.012 0.000 1.386 8 Q HN 0.622 nan 8.270 nan 0.000 0.453 9 I N 6.293 126.609 120.570 -0.424 0.000 2.728 9 I HA -0.305 3.865 4.170 -0.000 0.000 0.127 9 I C -1.283 174.715 176.117 -0.198 0.000 0.882 9 I CA 0.057 61.162 61.300 -0.325 0.000 2.784 9 I CB -0.028 37.860 38.000 -0.188 0.000 0.549 9 I HN 0.627 nan 8.210 nan 0.000 0.352 10 P HA -0.113 nan 4.420 nan 0.000 0.208 10 P C 1.142 178.431 177.300 -0.019 0.000 1.200 10 P CA 1.438 64.514 63.100 -0.041 0.000 0.924 10 P CB 0.403 32.117 31.700 0.023 0.000 0.774 11 V N -1.051 118.848 119.914 -0.026 0.000 6.522 11 V HA 0.132 4.252 4.120 -0.000 0.000 0.165 11 V C 2.493 178.568 176.094 -0.032 0.000 1.400 11 V CA -0.380 61.913 62.300 -0.012 0.000 1.067 11 V CB -1.163 30.663 31.823 0.005 0.000 2.145 11 V HN -0.145 nan 8.190 nan 0.000 0.311 12 L N 1.409 122.617 121.223 -0.024 0.000 2.079 12 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 12 L C 1.316 178.155 176.870 -0.052 0.000 1.081 12 L CA 1.052 55.873 54.840 -0.031 0.000 0.752 12 L CB -0.577 41.471 42.059 -0.019 0.000 0.896 12 L HN 0.615 nan 8.230 nan 0.000 0.433 13 S N -0.119 115.546 115.700 -0.059 0.000 2.544 13 S HA 0.110 4.580 4.470 -0.000 0.000 0.290 13 S C -2.056 172.455 174.600 -0.149 0.000 1.276 13 S CA -1.236 56.912 58.200 -0.086 0.000 1.075 13 S CB 0.140 63.296 63.200 -0.073 0.000 0.849 13 S HN -0.036 nan 8.310 nan 0.000 0.494 14 P HA 0.134 nan 4.420 nan 0.000 0.321 14 P C -0.366 176.782 177.300 -0.253 0.000 1.338 14 P CA -0.378 62.631 63.100 -0.151 0.000 0.764 14 P CB 0.217 31.859 31.700 -0.097 0.000 1.641 15 S N -0.588 114.992 115.700 -0.200 0.000 2.474 15 S HA 0.504 4.974 4.470 -0.000 0.000 0.320 15 S C 0.618 175.151 174.600 -0.111 0.000 1.067 15 S CA -0.628 57.434 58.200 -0.230 0.000 1.127 15 S CB 0.239 63.354 63.200 -0.142 0.000 0.971 15 S HN 0.533 nan 8.310 nan 0.000 0.472 16 G N 2.322 111.084 108.800 -0.064 0.000 2.447 16 G HA2 0.432 4.392 3.960 -0.000 0.000 0.269 16 G HA3 0.432 4.392 3.960 -0.000 0.000 0.269 16 G C -0.268 174.738 174.900 0.177 0.000 1.455 16 G CA -0.483 44.759 45.100 0.238 0.000 1.061 16 G HN 0.608 nan 8.290 nan 0.000 0.545 17 R N -1.278 119.300 120.500 0.130 0.000 2.572 17 R HA 0.292 4.632 4.340 -0.000 0.000 0.273 17 R C -0.067 176.206 176.300 -0.046 0.000 1.168 17 R CA -0.662 55.453 56.100 0.026 0.000 1.021 17 R CB 2.245 32.552 30.300 0.012 0.000 1.249 17 R HN 0.598 nan 8.270 nan 0.000 0.423 18 R N 1.603 122.022 120.500 -0.135 0.000 2.523 18 R HA 0.395 4.735 4.340 -0.000 0.000 0.223 18 R C -0.716 175.532 176.300 -0.087 0.000 1.280 18 R CA -0.267 55.738 56.100 -0.158 0.000 1.047 18 R CB 0.955 31.072 30.300 -0.306 0.000 1.650 18 R HN 0.789 nan 8.270 nan 0.000 0.545 19 E N -0.198 119.985 120.200 -0.029 0.000 2.392 19 E HA 0.312 4.662 4.350 -0.000 0.000 0.281 19 E C -1.687 175.016 176.600 0.172 0.000 1.088 19 E CA -0.773 55.663 56.400 0.061 0.000 0.850 19 E CB 1.154 30.880 29.700 0.044 0.000 1.267 19 E HN 0.317 nan 8.360 nan 0.000 0.438 20 L N 1.676 123.022 121.223 0.205 0.000 2.635 20 L HA 0.507 4.847 4.340 -0.000 0.000 0.251 20 L C 0.028 176.984 176.870 0.144 0.000 1.056 20 L CA 0.584 55.549 54.840 0.208 0.000 0.936 20 L CB 1.048 43.310 42.059 0.339 0.000 1.162 20 L HN 1.080 nan 8.230 nan 0.000 0.481 21 A N 2.030 124.907 122.820 0.094 0.000 5.754 21 A HA -0.249 4.071 4.320 -0.000 0.000 0.334 21 A C 1.514 179.144 177.584 0.077 0.000 1.792 21 A CA 1.463 53.541 52.037 0.068 0.000 0.815 21 A CB -1.311 17.715 19.000 0.044 0.000 1.351 21 A HN 1.624 nan 8.150 nan 0.000 0.418 22 A N -1.019 121.837 122.820 0.060 0.000 2.264 22 A HA 0.205 4.525 4.320 -0.000 0.000 0.207 22 A C 1.059 178.695 177.584 0.086 0.000 1.196 22 A CA 1.639 53.715 52.037 0.065 0.000 0.778 22 A CB -0.720 18.308 19.000 0.046 0.000 0.779 22 A HN 0.626 nan 8.150 nan 0.000 0.483 23 D N -0.840 119.620 120.400 0.101 0.000 2.360 23 D HA 0.138 4.778 4.640 -0.000 0.000 0.210 23 D C 0.729 177.172 176.300 0.238 0.000 1.047 23 D CA 0.108 54.191 54.000 0.139 0.000 0.854 23 D CB 0.456 41.291 40.800 0.058 0.000 0.936 23 D HN 0.273 nan 8.370 nan 0.000 0.514 24 L N 0.333 121.672 121.223 0.195 0.000 2.558 24 L HA 0.332 4.672 4.340 -0.000 0.000 0.260 24 L C -2.143 174.804 176.870 0.128 0.000 1.130 24 L CA -2.021 52.932 54.840 0.187 0.000 1.049 24 L CB 0.092 42.252 42.059 0.168 0.000 1.758 24 L HN -0.367 nan 8.230 nan 0.000 0.555 25 P HA -0.058 nan 4.420 nan 0.000 0.227 25 P C -0.344 176.999 177.300 0.072 0.000 1.036 25 P CA 0.553 63.700 63.100 0.079 0.000 1.080 25 P CB -0.118 31.620 31.700 0.064 0.000 1.046 26 A N 4.187 127.052 122.820 0.074 0.000 3.272 26 A HA 0.211 4.531 4.320 -0.000 0.000 0.201 26 A C 0.344 177.960 177.584 0.053 0.000 2.039 26 A CA 0.484 52.559 52.037 0.063 0.000 0.955 26 A CB 0.195 19.236 19.000 0.068 0.000 1.292 26 A HN 0.388 nan 8.150 nan 0.000 0.453 27 E N 0.188 120.420 120.200 0.054 0.000 2.934 27 E HA 0.253 4.603 4.350 -0.000 0.000 0.343 27 E C -1.625 175.008 176.600 0.056 0.000 1.148 27 E CA -0.447 55.983 56.400 0.049 0.000 0.803 27 E CB 0.691 30.416 29.700 0.041 0.000 1.541 27 E HN 0.512 nan 8.360 nan 0.000 0.380 28 I N 0.080 120.686 120.570 0.061 0.000 2.742 28 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 28 I C 0.372 176.533 176.117 0.073 0.000 1.186 28 I CA -0.172 61.170 61.300 0.069 0.000 1.417 28 I CB -0.169 37.873 38.000 0.069 0.000 1.377 28 I HN 0.185 nan 8.210 nan 0.000 0.556 29 N N 8.359 127.112 118.700 0.087 0.000 2.462 29 N HA 0.328 5.068 4.740 -0.000 0.000 0.242 29 N C -1.878 173.713 175.510 0.136 0.000 1.010 29 N CA -2.334 50.779 53.050 0.105 0.000 0.939 29 N CB 1.203 39.758 38.487 0.114 0.000 1.127 29 N HN 0.273 nan 8.380 nan 0.000 0.509 30 P HA -0.183 nan 4.420 nan 0.000 0.215 30 P C 0.983 178.407 177.300 0.206 0.000 1.163 30 P CA 1.511 64.694 63.100 0.138 0.000 0.894 30 P CB 0.056 31.816 31.700 0.100 0.000 0.791 31 H N -0.890 118.254 119.070 0.123 0.000 2.321 31 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 31 H C 1.973 177.493 175.328 0.320 0.000 1.087 31 H CA 1.483 57.646 56.048 0.191 0.000 1.319 31 H CB -0.854 28.970 29.762 0.104 0.000 1.379 31 H HN -0.052 nan 8.280 nan 0.000 0.501 32 L N -0.556 120.872 121.223 0.342 0.000 2.017 32 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 32 L C 2.032 178.998 176.870 0.160 0.000 1.073 32 L CA 1.089 56.074 54.840 0.241 0.000 0.745 32 L CB -0.376 41.792 42.059 0.182 0.000 0.894 32 L HN 0.306 nan 8.230 nan 0.000 0.432 33 L N -0.494 120.830 121.223 0.168 0.000 1.990 33 L HA -0.276 4.064 4.340 -0.000 0.000 0.213 33 L C 2.225 179.196 176.870 0.167 0.000 1.072 33 L CA 2.341 57.271 54.840 0.150 0.000 0.755 33 L CB -1.307 40.842 42.059 0.150 0.000 0.889 33 L HN 0.624 nan 8.230 nan 0.000 0.432 34 W N 0.776 122.073 121.300 -0.005 0.000 2.333 34 W HA -0.280 4.380 4.660 -0.000 0.000 0.316 34 W C 2.597 179.095 176.519 -0.036 0.000 1.215 34 W CA 2.121 59.447 57.345 -0.031 0.000 1.278 34 W CB -0.423 28.970 29.460 -0.113 0.000 1.154 34 W HN 0.318 nan 8.180 nan 0.000 0.486 35 E N -0.390 119.714 120.200 -0.159 0.000 2.273 35 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 35 E C 1.874 178.322 176.600 -0.253 0.000 1.002 35 E CA 1.835 57.962 56.400 -0.455 0.000 0.828 35 E CB -0.151 29.513 29.700 -0.060 0.000 0.747 35 E HN 0.266 nan 8.360 nan 0.000 0.491 36 V N -0.813 119.047 119.914 -0.089 0.000 2.426 36 V HA -0.147 3.973 4.120 -0.000 0.000 0.242 36 V C 2.166 178.325 176.094 0.108 0.000 1.036 36 V CA 0.939 63.278 62.300 0.065 0.000 1.044 36 V CB 0.087 31.963 31.823 0.090 0.000 0.688 36 V HN 0.158 nan 8.190 nan 0.000 0.462 37 V N 1.153 121.074 119.914 0.013 0.000 2.332 37 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 37 V C 2.658 178.655 176.094 -0.162 0.000 1.055 37 V CA 2.668 64.962 62.300 -0.011 0.000 1.038 37 V CB -0.876 31.001 31.823 0.089 0.000 0.651 37 V HN 0.662 nan 8.190 nan 0.000 0.450 38 R N -0.493 119.811 120.500 -0.326 0.000 2.091 38 R HA -0.268 4.072 4.340 -0.000 0.000 0.238 38 R C 2.077 178.309 176.300 -0.114 0.000 1.136 38 R CA 2.433 58.328 56.100 -0.342 0.000 0.959 38 R CB -0.801 29.058 30.300 -0.734 0.000 0.856 38 R HN 0.597 nan 8.270 nan 0.000 0.437 39 W N 1.748 122.913 121.300 -0.224 0.000 2.332 39 W HA -0.206 4.454 4.660 -0.000 0.000 0.321 39 W C 1.993 178.327 176.519 -0.308 0.000 1.219 39 W CA 2.155 59.346 57.345 -0.258 0.000 1.277 39 W CB -0.512 28.804 29.460 -0.241 0.000 1.161 39 W HN 0.229 nan 8.180 nan 0.000 0.476 40 Q N -0.027 119.546 119.800 -0.379 0.000 2.077 40 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 40 Q C 2.295 177.959 176.000 -0.561 0.000 0.989 40 Q CA 2.170 57.587 55.803 -0.644 0.000 0.853 40 Q CB -0.958 27.575 28.738 -0.341 0.000 0.907 40 Q HN 0.391 nan 8.270 nan 0.000 0.418 41 L N 0.198 121.150 121.223 -0.451 0.000 2.046 41 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 41 L C 2.569 179.249 176.870 -0.316 0.000 1.077 41 L CA 1.164 55.763 54.840 -0.402 0.000 0.747 41 L CB -1.125 40.721 42.059 -0.355 0.000 0.896 41 L HN 0.243 nan 8.230 nan 0.000 0.432 42 A N 1.966 124.627 122.820 -0.265 0.000 1.849 42 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 42 A C 2.256 179.701 177.584 -0.232 0.000 1.202 42 A CA 2.480 54.416 52.037 -0.168 0.000 0.629 42 A CB -0.674 18.322 19.000 -0.006 0.000 0.834 42 A HN 0.561 nan 8.150 nan 0.000 0.447 43 K N 0.282 120.420 120.400 -0.438 0.000 2.218 43 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 43 K C 1.805 178.227 176.600 -0.296 0.000 1.046 43 K CA 1.680 57.715 56.287 -0.420 0.000 0.933 43 K CB -0.395 31.673 32.500 -0.720 0.000 0.728 43 K HN 0.653 nan 8.250 nan 0.000 0.454 44 R N 1.289 121.601 120.500 -0.313 0.000 2.299 44 R HA 0.096 4.436 4.340 -0.000 0.000 0.197 44 R C 0.267 176.461 176.300 -0.177 0.000 0.971 44 R CA -0.217 55.739 56.100 -0.241 0.000 1.030 44 R CB -0.033 30.111 30.300 -0.260 0.000 0.932 44 R HN 0.065 nan 8.270 nan 0.000 0.477 45 R N 0.749 121.147 120.500 -0.170 0.000 2.726 45 R HA 0.161 4.501 4.340 -0.000 0.000 0.272 45 R C 0.854 177.109 176.300 -0.075 0.000 1.097 45 R CA -0.144 55.858 56.100 -0.162 0.000 1.198 45 R CB 0.538 30.665 30.300 -0.289 0.000 1.114 45 R HN 0.164 nan 8.270 nan 0.000 0.550 46 R N 0.153 120.615 120.500 -0.063 0.000 2.307 46 R HA 0.099 4.439 4.340 -0.000 0.000 0.200 46 R C 0.432 176.760 176.300 0.047 0.000 0.893 46 R CA 0.515 56.607 56.100 -0.013 0.000 1.042 46 R CB 0.636 30.918 30.300 -0.031 0.000 1.059 46 R HN 0.986 nan 8.270 nan 0.000 0.530 47 G N 2.280 111.137 108.800 0.095 0.000 2.386 47 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.295 47 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.295 47 G C 0.393 175.358 174.900 0.108 0.000 0.979 47 G CA 0.996 46.223 45.100 0.212 0.000 1.193 47 G HN 0.427 nan 8.290 nan 0.000 0.508 48 T N -3.111 111.482 114.554 0.066 0.000 3.084 48 T HA 0.647 4.997 4.350 -0.000 0.000 0.270 48 T C 0.931 175.653 174.700 0.036 0.000 1.008 48 T CA 0.675 62.797 62.100 0.037 0.000 0.900 48 T CB 1.072 69.950 68.868 0.016 0.000 1.084 48 T HN 1.537 nan 8.240 nan 0.000 0.538 49 A N 1.641 124.494 122.820 0.054 0.000 2.309 49 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 49 A C 0.303 177.916 177.584 0.049 0.000 1.206 49 A CA -0.534 51.532 52.037 0.047 0.000 0.850 49 A CB 0.506 19.540 19.000 0.057 0.000 1.118 49 A HN 0.420 nan 8.150 nan 0.000 0.523 50 S N 1.771 117.493 115.700 0.035 0.000 2.588 50 S HA 0.903 5.373 4.470 -0.000 0.000 0.275 50 S C -0.323 174.293 174.600 0.026 0.000 1.130 50 S CA 0.246 58.465 58.200 0.031 0.000 0.855 50 S CB 1.743 64.957 63.200 0.023 0.000 1.116 50 S HN 1.620 nan 8.310 nan 0.000 0.472 51 T N 0.082 114.652 114.554 0.026 0.000 2.787 51 T HA 0.605 4.955 4.350 -0.000 0.000 0.297 51 T C -1.570 173.139 174.700 0.014 0.000 1.221 51 T CA -1.047 61.066 62.100 0.021 0.000 1.006 51 T CB 1.326 70.212 68.868 0.029 0.000 1.328 51 T HN 0.626 nan 8.240 nan 0.000 0.509 52 K N 0.956 121.361 120.400 0.009 0.000 2.206 52 K HA 0.555 4.875 4.320 -0.000 0.000 0.264 52 K C -0.138 176.462 176.600 0.000 0.000 0.967 52 K CA -0.671 55.616 56.287 0.001 0.000 0.844 52 K CB 1.765 34.259 32.500 -0.009 0.000 1.099 52 K HN 0.599 nan 8.250 nan 0.000 0.441 53 T N 1.815 116.367 114.554 -0.004 0.000 2.856 53 T HA -0.006 4.344 4.350 -0.000 0.000 0.306 53 T C 1.561 176.257 174.700 -0.006 0.000 1.062 53 T CA -0.147 61.945 62.100 -0.013 0.000 1.083 53 T CB 0.469 69.331 68.868 -0.010 0.000 0.984 53 T HN 0.630 nan 8.240 nan 0.000 0.542 54 R N 1.259 121.754 120.500 -0.008 0.000 2.261 54 R HA -0.073 4.267 4.340 -0.000 0.000 0.236 54 R C 2.082 178.387 176.300 0.009 0.000 1.141 54 R CA 1.547 57.655 56.100 0.013 0.000 1.001 54 R CB -0.697 29.608 30.300 0.008 0.000 0.866 54 R HN 0.637 nan 8.270 nan 0.000 0.468 55 G N 1.237 110.035 108.800 -0.003 0.000 2.408 55 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.213 55 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.213 55 G C 1.128 176.020 174.900 -0.013 0.000 1.177 55 G CA 0.196 45.292 45.100 -0.006 0.000 0.802 55 G HN 0.276 nan 8.290 nan 0.000 0.533 56 E N -0.400 119.792 120.200 -0.014 0.000 2.267 56 E HA 0.012 4.362 4.350 -0.000 0.000 0.197 56 E C 1.244 177.818 176.600 -0.043 0.000 0.998 56 E CA -0.108 56.278 56.400 -0.023 0.000 0.830 56 E CB -0.010 29.680 29.700 -0.016 0.000 0.751 56 E HN 0.186 nan 8.360 nan 0.000 0.491 57 V N -0.415 119.475 119.914 -0.040 0.000 3.264 57 V HA 0.136 4.256 4.120 -0.000 0.000 0.304 57 V C 1.071 177.065 176.094 -0.167 0.000 1.086 57 V CA 0.611 62.860 62.300 -0.086 0.000 1.090 57 V CB 1.561 33.380 31.823 -0.006 0.000 1.112 57 V HN 0.239 nan 8.190 nan 0.000 0.472 58 A N 2.560 125.155 122.820 -0.376 0.000 2.218 58 A HA 0.192 4.512 4.320 -0.000 0.000 0.209 58 A C 0.589 177.921 177.584 -0.421 0.000 1.168 58 A CA 0.248 52.041 52.037 -0.408 0.000 0.804 58 A CB -0.318 18.417 19.000 -0.440 0.000 0.834 58 A HN 0.740 nan 8.150 nan 0.000 0.482 59 Y N -0.709 119.552 120.300 -0.064 0.000 2.286 59 Y HA 0.406 4.956 4.550 -0.000 0.000 0.347 59 Y C 1.601 177.455 175.900 -0.077 0.000 1.351 59 Y CA 0.136 58.186 58.100 -0.083 0.000 1.640 59 Y CB 0.106 38.492 38.460 -0.123 0.000 1.560 59 Y HN 0.089 nan 8.280 nan 0.000 0.574 60 S N -0.805 114.960 115.700 0.109 0.000 2.562 60 S HA 0.370 4.840 4.470 -0.000 0.000 0.256 60 S C 1.107 175.708 174.600 0.001 0.000 1.248 60 S CA 0.094 58.308 58.200 0.024 0.000 0.988 60 S CB -0.114 63.087 63.200 0.002 0.000 1.035 60 S HN 0.883 nan 8.310 nan 0.000 0.548 61 G N -0.307 108.481 108.800 -0.020 0.000 3.443 61 G HA2 0.212 4.172 3.960 -0.000 0.000 0.252 61 G HA3 0.212 4.172 3.960 -0.000 0.000 0.252 61 G C 0.169 175.045 174.900 -0.041 0.000 1.015 61 G CA -0.396 44.687 45.100 -0.029 0.000 0.891 61 G HN 0.590 nan 8.290 nan 0.000 0.510 62 R N 1.267 121.739 120.500 -0.046 0.000 2.640 62 R HA 0.146 4.486 4.340 -0.000 0.000 0.270 62 R C 0.111 176.364 176.300 -0.078 0.000 1.024 62 R CA -0.005 56.066 56.100 -0.048 0.000 1.085 62 R CB 0.450 30.724 30.300 -0.044 0.000 0.963 62 R HN 0.038 nan 8.270 nan 0.000 0.426 63 K N 5.035 125.402 120.400 -0.056 0.000 2.349 63 K HA 0.024 4.344 4.320 -0.000 0.000 0.289 63 K C 1.520 178.061 176.600 -0.098 0.000 1.064 63 K CA -0.124 56.120 56.287 -0.072 0.000 0.947 63 K CB 0.442 32.932 32.500 -0.017 0.000 1.007 63 K HN 0.636 nan 8.250 nan 0.000 0.478 64 I N 1.898 122.321 120.570 -0.245 0.000 2.361 64 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 64 I C -0.123 175.952 176.117 -0.070 0.000 1.133 64 I CA 0.482 61.593 61.300 -0.315 0.000 1.413 64 I CB -0.061 37.523 38.000 -0.693 0.000 1.073 64 I HN 0.340 nan 8.210 nan 0.000 0.424 65 W N 0.062 121.403 121.300 0.068 0.000 3.107 65 W HA 0.399 5.059 4.660 -0.000 0.000 0.331 65 W C -1.942 174.613 176.519 0.061 0.000 1.204 65 W CA -2.486 54.898 57.345 0.066 0.000 1.184 65 W CB -0.390 29.124 29.460 0.090 0.000 1.421 65 W HN -0.350 nan 8.180 nan 0.000 0.544 66 P HA -0.374 nan 4.420 nan 0.000 0.228 66 P C 1.163 178.574 177.300 0.184 0.000 1.153 66 P CA 3.914 67.135 63.100 0.201 0.000 0.897 66 P CB 0.372 32.182 31.700 0.183 0.000 0.782 67 Q N -3.783 116.153 119.800 0.227 0.000 4.249 67 Q HA -0.270 4.070 4.340 -0.000 0.000 0.219 67 Q C 1.112 177.171 176.000 0.099 0.000 1.531 67 Q CA 2.150 58.043 55.803 0.150 0.000 0.888 67 Q CB -1.961 26.833 28.738 0.093 0.000 0.746 67 Q HN 0.277 nan 8.270 nan 0.000 0.993 68 K N -1.901 118.563 120.400 0.107 0.000 2.529 68 K HA 0.208 4.528 4.320 -0.000 0.000 0.215 68 K C -0.154 176.312 176.600 -0.223 0.000 1.286 68 K CA 0.586 56.861 56.287 -0.020 0.000 0.997 68 K CB 0.617 33.111 32.500 -0.010 0.000 1.063 68 K HN 0.406 nan 8.250 nan 0.000 0.590 69 H N -1.092 117.997 119.070 0.031 0.000 2.665 69 H HA 0.198 4.754 4.556 0.000 0.000 0.248 69 H C 0.592 175.910 175.328 -0.016 0.000 1.175 69 H CA -0.065 55.987 56.048 0.007 0.000 0.952 69 H CB 1.238 31.003 29.762 0.005 0.000 1.883 69 H HN -0.067 nan 8.280 nan 0.000 0.623 70 T N -1.092 113.482 114.554 0.033 0.000 2.896 70 T HA 0.091 4.441 4.350 -0.000 0.000 0.263 70 T C 2.015 176.656 174.700 -0.099 0.000 1.050 70 T CA 1.412 63.477 62.100 -0.057 0.000 1.140 70 T CB -0.098 68.689 68.868 -0.135 0.000 0.877 70 T HN 0.710 nan 8.240 nan 0.000 0.457 71 G N 1.049 109.800 108.800 -0.081 0.000 2.194 71 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 71 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 71 G C 0.337 175.172 174.900 -0.108 0.000 0.987 71 G CA -0.304 44.745 45.100 -0.084 0.000 0.635 71 G HN 0.358 nan 8.290 nan 0.000 0.520 72 R N 0.582 120.982 120.500 -0.167 0.000 2.607 72 R HA 0.754 5.094 4.340 -0.000 0.000 0.261 72 R C 0.847 177.189 176.300 0.070 0.000 1.051 72 R CA 0.109 56.103 56.100 -0.177 0.000 1.110 72 R CB 0.858 30.710 30.300 -0.746 0.000 1.158 72 R HN 0.577 nan 8.270 nan 0.000 0.543 73 A N 1.991 124.944 122.820 0.221 0.000 2.448 73 A HA 0.090 4.410 4.320 -0.000 0.000 0.239 73 A C 0.447 178.098 177.584 0.111 0.000 1.080 73 A CA -0.192 51.918 52.037 0.123 0.000 0.779 73 A CB 0.190 19.235 19.000 0.075 0.000 1.026 73 A HN 0.690 nan 8.150 nan 0.000 0.499 74 R N 2.184 122.604 120.500 -0.133 0.000 2.442 74 R HA 0.276 4.616 4.340 -0.000 0.000 0.291 74 R C -1.212 174.819 176.300 -0.448 0.000 1.069 74 R CA 0.366 56.396 56.100 -0.118 0.000 1.022 74 R CB 0.148 30.404 30.300 -0.072 0.000 0.976 74 R HN 0.789 nan 8.270 nan 0.000 0.443 75 H N 1.025 120.096 119.070 0.002 0.000 2.928 75 H HA 0.398 4.954 4.556 -0.000 0.000 0.371 75 H C 0.060 175.320 175.328 -0.113 0.000 1.186 75 H CA -0.183 55.792 56.048 -0.121 0.000 1.134 75 H CB 2.190 31.738 29.762 -0.358 0.000 1.824 75 H HN 0.813 nan 8.280 nan 0.000 0.554 76 G N 0.328 109.191 108.800 0.105 0.000 3.387 76 G HA2 0.137 4.097 3.960 -0.000 0.000 0.195 76 G HA3 0.137 4.097 3.960 -0.000 0.000 0.195 76 G C -0.392 174.456 174.900 -0.087 0.000 1.853 76 G CA -0.245 44.860 45.100 0.008 0.000 0.879 76 G HN 0.671 nan 8.290 nan 0.000 0.651 77 D N -0.595 119.744 120.400 -0.101 0.000 2.387 77 D HA 0.315 4.955 4.640 -0.000 0.000 0.255 77 D C 1.438 177.481 176.300 -0.428 0.000 1.081 77 D CA -0.714 53.153 54.000 -0.221 0.000 0.994 77 D CB 1.191 41.915 40.800 -0.127 0.000 1.127 77 D HN 0.322 nan 8.370 nan 0.000 0.513 78 I N -1.524 118.641 120.570 -0.675 0.000 3.646 78 I HA 0.216 4.386 4.170 -0.000 0.000 0.301 78 I C 1.248 176.975 176.117 -0.650 0.000 1.276 78 I CA 0.163 60.724 61.300 -1.232 0.000 1.254 78 I CB -1.288 35.944 38.000 -1.279 0.000 1.020 78 I HN 0.573 nan 8.210 nan 0.000 0.473 79 G N 1.171 109.828 108.800 -0.238 0.000 2.494 79 G HA2 0.191 4.151 3.960 -0.000 0.000 0.216 79 G HA3 0.191 4.151 3.960 -0.000 0.000 0.216 79 G C 0.965 175.898 174.900 0.055 0.000 1.140 79 G CA 0.411 45.520 45.100 0.014 0.000 0.801 79 G HN 0.618 nan 8.290 nan 0.000 0.536 80 A N 1.458 124.327 122.820 0.083 0.000 2.587 80 A HA 0.325 4.645 4.320 -0.000 0.000 0.235 80 A C -0.453 177.234 177.584 0.173 0.000 1.044 80 A CA -0.195 51.931 52.037 0.149 0.000 0.754 80 A CB 0.451 19.596 19.000 0.242 0.000 0.968 80 A HN 0.219 nan 8.150 nan 0.000 0.509 81 P HA -0.069 nan 4.420 nan 0.000 0.242 81 P C 0.887 178.204 177.300 0.028 0.000 1.197 81 P CA 0.689 63.819 63.100 0.049 0.000 0.765 81 P CB -0.311 31.383 31.700 -0.011 0.000 0.936 82 I N -6.187 114.383 120.570 -0.000 0.000 3.241 82 I HA -0.006 4.164 4.170 -0.000 0.000 0.280 82 I C 1.446 177.443 176.117 -0.200 0.000 1.320 82 I CA 0.926 62.156 61.300 -0.117 0.000 1.413 82 I CB -1.134 36.742 38.000 -0.208 0.000 1.060 82 I HN -0.227 nan 8.210 nan 0.000 0.500 83 F N -0.042 119.868 119.950 -0.067 0.000 2.720 83 F HA 0.175 4.702 4.527 -0.000 0.000 0.301 83 F C 1.600 177.342 175.800 -0.097 0.000 1.103 83 F CA 0.151 58.082 58.000 -0.114 0.000 1.291 83 F CB 0.751 39.645 39.000 -0.178 0.000 1.086 83 F HN -0.120 nan 8.300 nan 0.000 0.592 84 V N -0.145 119.837 119.914 0.113 0.000 0.575 84 V HA -0.436 3.684 4.120 -0.000 0.000 0.092 84 V C 2.265 178.404 176.094 0.076 0.000 1.919 84 V CA 1.477 63.822 62.300 0.076 0.000 3.435 84 V CB -2.062 29.799 31.823 0.063 0.000 0.726 84 V HN 0.345 nan 8.190 nan 0.000 0.753 85 G N 1.514 110.335 108.800 0.035 0.000 2.606 85 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.221 85 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.221 85 G C 0.848 175.821 174.900 0.122 0.000 1.152 85 G CA 1.757 46.828 45.100 -0.048 0.000 0.765 85 G HN 1.596 nan 8.290 nan 0.000 0.595 86 G N -0.411 108.448 108.800 0.098 0.000 2.712 86 G HA2 0.465 4.424 3.960 -0.000 0.000 0.258 86 G HA3 0.465 4.424 3.960 -0.000 0.000 0.258 86 G C 0.599 175.575 174.900 0.125 0.000 1.241 86 G CA 0.082 45.261 45.100 0.131 0.000 0.923 86 G HN 0.594 nan 8.290 nan 0.000 0.548 87 G N -2.006 106.851 108.800 0.094 0.000 2.507 87 G HA2 0.433 4.392 3.960 -0.000 0.000 0.271 87 G HA3 0.433 4.392 3.960 -0.000 0.000 0.271 87 G C -0.183 174.730 174.900 0.022 0.000 1.189 87 G CA -0.417 44.715 45.100 0.053 0.000 0.859 87 G HN 0.570 nan 8.290 nan 0.000 0.542 88 V N 0.596 120.514 119.914 0.007 0.000 2.881 88 V HA 0.119 4.239 4.120 -0.000 0.000 0.303 88 V C 1.210 177.270 176.094 -0.058 0.000 1.070 88 V CA -0.363 61.932 62.300 -0.008 0.000 1.074 88 V CB 1.482 33.309 31.823 0.008 0.000 1.012 88 V HN 0.536 nan 8.190 nan 0.000 0.482 89 V N 3.087 122.946 119.914 -0.091 0.000 2.503 89 V HA 0.086 4.206 4.120 -0.000 0.000 0.163 89 V C 0.631 176.583 176.094 -0.236 0.000 1.062 89 V CA 0.455 62.608 62.300 -0.245 0.000 1.362 89 V CB -0.228 31.430 31.823 -0.275 0.000 0.864 89 V HN 0.721 nan 8.190 nan 0.000 0.451 90 F N 1.778 121.741 119.950 0.021 0.000 2.833 90 F HA 0.438 4.965 4.527 0.000 0.000 0.327 90 F C 1.111 176.923 175.800 0.020 0.000 1.184 90 F CA -0.419 57.592 58.000 0.018 0.000 1.328 90 F CB -1.028 37.981 39.000 0.016 0.000 1.440 90 F HN 0.275 nan 8.300 nan 0.000 0.569 91 G N 1.581 110.455 108.800 0.124 0.000 2.636 91 G HA2 0.290 4.250 3.960 -0.000 0.000 0.246 91 G HA3 0.290 4.250 3.960 -0.000 0.000 0.246 91 G C -2.297 172.662 174.900 0.099 0.000 1.216 91 G CA -1.054 44.103 45.100 0.095 0.000 0.854 91 G HN 0.097 nan 8.290 nan 0.000 0.572 92 P HA 0.216 nan 4.420 nan 0.000 0.269 92 P C -0.675 176.663 177.300 0.062 0.000 1.209 92 P CA 0.023 63.169 63.100 0.077 0.000 0.776 92 P CB 1.129 32.876 31.700 0.078 0.000 0.876 93 K N 2.228 122.660 120.400 0.054 0.000 2.350 93 K HA 0.510 4.830 4.320 -0.000 0.000 0.241 93 K C -2.400 174.222 176.600 0.037 0.000 0.994 93 K CA -2.364 53.946 56.287 0.039 0.000 0.839 93 K CB 0.758 33.277 32.500 0.032 0.000 1.244 93 K HN 0.337 nan 8.250 nan 0.000 0.443 94 P HA 0.113 nan 4.420 nan 0.000 0.268 94 P C -0.610 176.698 177.300 0.012 0.000 1.204 94 P CA 0.088 63.208 63.100 0.035 0.000 0.768 94 P CB 0.478 32.193 31.700 0.024 0.000 0.842 95 R N 0.551 121.057 120.500 0.011 0.000 2.739 95 R HA 0.484 4.824 4.340 -0.000 0.000 0.271 95 R C -1.273 174.986 176.300 -0.068 0.000 1.010 95 R CA -0.946 55.108 56.100 -0.076 0.000 0.897 95 R CB 1.090 31.274 30.300 -0.194 0.000 1.236 95 R HN 0.181 nan 8.270 nan 0.000 0.466 96 D N 1.630 121.974 120.400 -0.093 0.000 2.316 96 D HA 0.105 4.745 4.640 -0.000 0.000 0.245 96 D C -0.387 175.863 176.300 -0.084 0.000 1.171 96 D CA -0.198 53.786 54.000 -0.027 0.000 0.856 96 D CB 0.632 41.423 40.800 -0.015 0.000 1.090 96 D HN 0.603 nan 8.370 nan 0.000 0.476 97 Y N 1.592 121.894 120.300 0.003 0.000 2.482 97 Y HA -0.002 4.548 4.550 -0.000 0.000 0.270 97 Y C 1.624 177.558 175.900 0.056 0.000 1.152 97 Y CA -0.083 58.035 58.100 0.029 0.000 1.292 97 Y CB 0.234 38.693 38.460 -0.002 0.000 1.070 97 Y HN 0.322 nan 8.280 nan 0.000 0.528 98 S N 0.609 116.374 115.700 0.108 0.000 2.584 98 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 98 S C -0.705 173.988 174.600 0.156 0.000 1.346 98 S CA -0.335 57.866 58.200 0.003 0.000 1.018 98 S CB 0.352 63.521 63.200 -0.052 0.000 0.899 98 S HN 0.328 nan 8.310 nan 0.000 0.542 99 Y N -2.425 117.968 120.300 0.155 0.000 2.624 99 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 99 Y C -0.819 175.261 175.900 0.299 0.000 1.155 99 Y CA -1.215 56.991 58.100 0.176 0.000 1.046 99 Y CB 0.625 39.167 38.460 0.138 0.000 1.316 99 Y HN 0.496 nan 8.280 nan 0.000 0.457 100 T N 4.471 119.217 114.554 0.319 0.000 2.997 100 T HA 0.256 4.606 4.350 -0.000 0.000 0.311 100 T C -0.481 174.235 174.700 0.026 0.000 1.079 100 T CA -0.277 61.925 62.100 0.169 0.000 0.982 100 T CB -0.223 68.703 68.868 0.098 0.000 1.032 100 T HN 0.606 nan 8.240 nan 0.000 0.581 101 L N 6.386 127.404 121.223 -0.342 0.000 2.462 101 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 101 L C -2.257 174.358 176.870 -0.426 0.000 1.166 101 L CA -2.220 52.294 54.840 -0.543 0.000 0.880 101 L CB -0.128 41.083 42.059 -1.414 0.000 1.142 101 L HN 0.255 nan 8.230 nan 0.000 0.473 102 P HA -0.075 nan 4.420 nan 0.000 0.257 102 P C 0.206 177.386 177.300 -0.201 0.000 1.153 102 P CA 0.464 63.470 63.100 -0.157 0.000 0.762 102 P CB 0.288 31.931 31.700 -0.095 0.000 0.743 103 K N 3.191 123.499 120.400 -0.154 0.000 2.059 103 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 103 K C 1.735 178.270 176.600 -0.108 0.000 1.050 103 K CA 1.853 58.059 56.287 -0.135 0.000 0.927 103 K CB -0.195 32.258 32.500 -0.078 0.000 0.714 103 K HN 0.361 nan 8.250 nan 0.000 0.447 104 K N 0.661 121.014 120.400 -0.079 0.000 2.113 104 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 104 K C 2.029 178.595 176.600 -0.056 0.000 1.047 104 K CA 1.311 57.565 56.287 -0.055 0.000 0.928 104 K CB -0.091 32.385 32.500 -0.040 0.000 0.716 104 K HN -0.038 nan 8.250 nan 0.000 0.446 105 V N 1.633 121.498 119.914 -0.081 0.000 2.307 105 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 105 V C 2.181 178.222 176.094 -0.088 0.000 1.045 105 V CA 1.733 63.989 62.300 -0.074 0.000 1.024 105 V CB -0.526 31.241 31.823 -0.094 0.000 0.651 105 V HN 0.341 nan 8.190 nan 0.000 0.449 106 R N 0.532 120.933 120.500 -0.166 0.000 2.112 106 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 106 R C 2.277 178.560 176.300 -0.028 0.000 1.137 106 R CA 1.458 57.480 56.100 -0.130 0.000 0.944 106 R CB -0.840 29.337 30.300 -0.205 0.000 0.857 106 R HN 0.417 nan 8.270 nan 0.000 0.435 107 K N 1.195 121.577 120.400 -0.030 0.000 2.001 107 K HA -0.127 4.193 4.320 -0.000 0.000 0.214 107 K C 2.004 178.618 176.600 0.024 0.000 1.050 107 K CA 1.272 57.558 56.287 -0.001 0.000 0.934 107 K CB -0.293 32.192 32.500 -0.024 0.000 0.718 107 K HN 0.104 nan 8.250 nan 0.000 0.443 108 K N 0.065 120.473 120.400 0.012 0.000 2.074 108 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 108 K C 2.289 178.923 176.600 0.058 0.000 1.048 108 K CA 1.625 57.932 56.287 0.032 0.000 0.926 108 K CB -1.017 31.499 32.500 0.027 0.000 0.713 108 K HN 0.407 nan 8.250 nan 0.000 0.444 109 G N 1.384 110.215 108.800 0.052 0.000 2.433 109 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 109 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 109 G C 1.693 176.646 174.900 0.088 0.000 1.186 109 G CA 0.634 45.776 45.100 0.070 0.000 0.779 109 G HN 0.256 nan 8.290 nan 0.000 0.543 110 L N 0.658 121.939 121.223 0.097 0.000 2.042 110 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 110 L C 3.281 180.250 176.870 0.165 0.000 1.076 110 L CA 1.630 56.542 54.840 0.120 0.000 0.749 110 L CB -0.305 41.845 42.059 0.151 0.000 0.893 110 L HN 0.301 nan 8.230 nan 0.000 0.432 111 A N -0.380 122.563 122.820 0.205 0.000 1.859 111 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 111 A C 2.248 179.927 177.584 0.158 0.000 1.198 111 A CA 2.393 54.571 52.037 0.235 0.000 0.629 111 A CB -0.738 18.346 19.000 0.140 0.000 0.830 111 A HN 0.492 nan 8.150 nan 0.000 0.446 112 M N -0.651 119.016 119.600 0.112 0.000 2.195 112 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 112 M C 2.299 178.650 176.300 0.084 0.000 1.066 112 M CA 1.465 56.822 55.300 0.094 0.000 1.089 112 M CB -0.313 32.340 32.600 0.087 0.000 1.377 112 M HN 0.545 nan 8.290 nan 0.000 0.411 113 A N -0.600 122.263 122.820 0.072 0.000 1.825 113 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 113 A C 2.066 179.669 177.584 0.032 0.000 1.206 113 A CA 1.670 53.737 52.037 0.049 0.000 0.609 113 A CB -1.183 17.837 19.000 0.035 0.000 0.851 113 A HN 0.241 nan 8.150 nan 0.000 0.445 114 V N 0.301 120.207 119.914 -0.012 0.000 2.252 114 V HA -0.390 3.730 4.120 -0.000 0.000 0.255 114 V C 3.025 179.160 176.094 0.070 0.000 1.071 114 V CA 2.530 64.809 62.300 -0.035 0.000 1.050 114 V CB -1.623 30.075 31.823 -0.208 0.000 0.654 114 V HN 0.704 nan 8.190 nan 0.000 0.448 115 A N 0.152 123.039 122.820 0.111 0.000 1.859 115 A HA -0.428 3.892 4.320 -0.000 0.000 0.218 115 A C 2.215 179.853 177.584 0.090 0.000 1.242 115 A CA 2.665 54.774 52.037 0.120 0.000 0.661 115 A CB -1.237 17.831 19.000 0.114 0.000 0.842 115 A HN 0.705 nan 8.150 nan 0.000 0.455 116 D N -0.960 119.485 120.400 0.075 0.000 2.160 116 D HA -0.290 4.350 4.640 -0.000 0.000 0.189 116 D C 2.070 178.405 176.300 0.057 0.000 1.003 116 D CA 2.249 56.287 54.000 0.063 0.000 0.846 116 D CB -0.254 40.581 40.800 0.059 0.000 0.949 116 D HN 0.252 nan 8.370 nan 0.000 0.446 117 R N 0.742 121.274 120.500 0.053 0.000 2.103 117 R HA -0.107 4.233 4.340 -0.000 0.000 0.242 117 R C 2.308 178.642 176.300 0.056 0.000 1.142 117 R CA 2.014 58.143 56.100 0.048 0.000 0.960 117 R CB -1.064 29.259 30.300 0.039 0.000 0.858 117 R HN 0.302 nan 8.270 nan 0.000 0.439 118 A N 0.102 122.966 122.820 0.073 0.000 1.898 118 A HA -0.129 4.190 4.320 -0.000 0.000 0.216 118 A C 2.121 179.744 177.584 0.064 0.000 1.181 118 A CA 1.440 53.525 52.037 0.080 0.000 0.620 118 A CB -0.551 18.521 19.000 0.121 0.000 0.819 118 A HN 0.371 nan 8.150 nan 0.000 0.442 119 R N -0.201 120.337 120.500 0.063 0.000 2.357 119 R HA -0.056 4.284 4.340 -0.000 0.000 0.202 119 R C 0.908 177.232 176.300 0.041 0.000 1.047 119 R CA 1.188 57.319 56.100 0.052 0.000 1.034 119 R CB -0.115 30.217 30.300 0.053 0.000 0.875 119 R HN 0.680 nan 8.270 nan 0.000 0.473 120 E N -1.741 118.483 120.200 0.040 0.000 2.485 120 E HA 0.127 4.477 4.350 -0.000 0.000 0.213 120 E C 0.508 177.124 176.600 0.027 0.000 0.923 120 E CA 0.428 56.848 56.400 0.032 0.000 1.054 120 E CB 1.126 30.846 29.700 0.033 0.000 1.077 120 E HN 0.444 nan 8.360 nan 0.000 0.509 121 G N 2.244 111.062 108.800 0.030 0.000 2.132 121 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 121 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 121 G C 0.740 175.656 174.900 0.026 0.000 1.000 121 G CA 0.330 45.444 45.100 0.024 0.000 0.693 121 G HN -0.011 nan 8.290 nan 0.000 0.515 122 K N -0.938 119.484 120.400 0.035 0.000 2.358 122 K HA 0.356 4.676 4.320 -0.000 0.000 0.200 122 K C 0.865 177.497 176.600 0.053 0.000 1.030 122 K CA -0.265 56.047 56.287 0.043 0.000 1.097 122 K CB 0.474 32.999 32.500 0.043 0.000 0.862 122 K HN 0.531 nan 8.250 nan 0.000 0.534 123 L N 1.502 122.755 121.223 0.051 0.000 2.334 123 L HA 0.487 4.827 4.340 -0.000 0.000 0.277 123 L C -0.961 175.933 176.870 0.041 0.000 1.075 123 L CA -0.763 54.111 54.840 0.057 0.000 0.804 123 L CB 0.838 42.940 42.059 0.070 0.000 1.174 123 L HN -0.013 nan 8.230 nan 0.000 0.438 124 L N 5.764 127.017 121.223 0.050 0.000 2.580 124 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 124 L C -1.764 175.129 176.870 0.037 0.000 0.955 124 L CA -0.346 54.514 54.840 0.035 0.000 0.886 124 L CB 1.612 43.707 42.059 0.060 0.000 1.263 124 L HN 0.521 nan 8.230 nan 0.000 0.406 125 L N 6.073 127.274 121.223 -0.037 0.000 2.313 125 L HA 0.505 4.845 4.340 -0.000 0.000 0.282 125 L C 0.638 177.529 176.870 0.034 0.000 1.092 125 L CA -0.609 54.202 54.840 -0.048 0.000 0.831 125 L CB 1.109 43.029 42.059 -0.232 0.000 1.159 125 L HN 0.646 nan 8.230 nan 0.000 0.442 126 V N 0.674 120.615 119.914 0.045 0.000 3.653 126 V HA 0.624 4.744 4.120 -0.000 0.000 0.281 126 V C 0.206 176.256 176.094 -0.072 0.000 1.132 126 V CA -0.075 62.233 62.300 0.013 0.000 0.915 126 V CB 1.814 33.638 31.823 0.001 0.000 1.241 126 V HN 0.806 nan 8.190 nan 0.000 0.441 127 E N -0.774 119.295 120.200 -0.217 0.000 2.063 127 E HA 0.207 4.557 4.350 -0.000 0.000 0.261 127 E C 0.706 177.173 176.600 -0.222 0.000 1.078 127 E CA 0.438 56.734 56.400 -0.173 0.000 1.828 127 E CB -0.769 28.959 29.700 0.046 0.000 3.457 127 E HN 1.317 nan 8.360 nan 0.000 1.008 128 A N 2.078 124.877 122.820 -0.035 0.000 2.524 128 A HA 0.283 4.603 4.320 -0.000 0.000 0.271 128 A C -0.694 177.009 177.584 0.199 0.000 1.097 128 A CA 0.531 52.667 52.037 0.164 0.000 0.791 128 A CB -0.918 18.264 19.000 0.303 0.000 1.028 128 A HN 0.143 nan 8.150 nan 0.000 0.518 129 F N 2.447 122.411 119.950 0.022 0.000 2.550 129 F HA 0.419 4.946 4.527 -0.000 0.000 0.348 129 F C 1.189 176.923 175.800 -0.110 0.000 1.219 129 F CA -1.090 56.741 58.000 -0.281 0.000 1.203 129 F CB 0.598 39.422 39.000 -0.294 0.000 1.436 129 F HN 0.685 nan 8.300 nan 0.000 0.541 130 A N 1.230 124.177 122.820 0.212 0.000 2.259 130 A HA 0.196 4.516 4.320 -0.000 0.000 0.212 130 A C 1.505 179.148 177.584 0.098 0.000 1.178 130 A CA 0.824 52.964 52.037 0.172 0.000 0.734 130 A CB -0.750 18.391 19.000 0.236 0.000 0.774 130 A HN 0.568 nan 8.150 nan 0.000 0.481 131 G N -0.547 108.263 108.800 0.017 0.000 2.333 131 G HA2 0.480 4.440 3.960 -0.000 0.000 0.290 131 G HA3 0.480 4.440 3.960 -0.000 0.000 0.290 131 G C -0.543 174.335 174.900 -0.036 0.000 1.150 131 G CA 0.167 45.258 45.100 -0.015 0.000 0.895 131 G HN 0.510 nan 8.290 nan 0.000 0.444 132 V N 3.037 122.945 119.914 -0.009 0.000 3.164 132 V HA 0.542 4.662 4.120 -0.000 0.000 0.313 132 V C 0.905 176.987 176.094 -0.020 0.000 1.188 132 V CA -0.755 61.537 62.300 -0.013 0.000 1.058 132 V CB 1.852 33.680 31.823 0.009 0.000 1.110 132 V HN 0.825 nan 8.190 nan 0.000 0.453 133 N N 1.539 120.227 118.700 -0.021 0.000 2.672 133 N HA -0.196 4.544 4.740 -0.000 0.000 0.247 133 N C 0.746 176.235 175.510 -0.034 0.000 1.137 133 N CA 1.974 55.011 53.050 -0.022 0.000 0.825 133 N CB -1.188 37.293 38.487 -0.010 0.000 1.165 133 N HN 1.968 nan 8.380 nan 0.000 0.578 134 G N 0.021 108.790 108.800 -0.052 0.000 2.381 134 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.281 134 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.281 134 G C -0.299 174.573 174.900 -0.047 0.000 0.984 134 G CA 0.806 45.864 45.100 -0.071 0.000 1.339 134 G HN 0.477 nan 8.290 nan 0.000 0.485 135 K N 0.365 120.750 120.400 -0.025 0.000 2.324 135 K HA 0.738 5.057 4.320 -0.000 0.000 0.253 135 K C 1.437 178.053 176.600 0.026 0.000 0.932 135 K CA -0.192 56.094 56.287 -0.001 0.000 0.799 135 K CB 1.102 33.610 32.500 0.013 0.000 1.154 135 K HN 0.066 nan 8.250 nan 0.000 0.425 136 T N 2.547 117.118 114.554 0.027 0.000 2.851 136 T HA -0.091 4.259 4.350 -0.000 0.000 0.262 136 T C 0.956 175.729 174.700 0.121 0.000 1.043 136 T CA 1.316 63.453 62.100 0.061 0.000 1.140 136 T CB -0.054 68.830 68.868 0.027 0.000 0.872 136 T HN 0.582 nan 8.240 nan 0.000 0.446 137 K N 1.816 122.270 120.400 0.091 0.000 2.074 137 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 137 K C 2.127 178.797 176.600 0.115 0.000 1.048 137 K CA 1.566 57.912 56.287 0.098 0.000 0.926 137 K CB -0.296 32.245 32.500 0.068 0.000 0.713 137 K HN 0.433 nan 8.250 nan 0.000 0.444 138 E N 0.668 120.931 120.200 0.105 0.000 2.023 138 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 138 E C 1.959 178.658 176.600 0.165 0.000 1.003 138 E CA 1.534 58.002 56.400 0.113 0.000 0.809 138 E CB -0.319 29.429 29.700 0.079 0.000 0.755 138 E HN 0.310 nan 8.360 nan 0.000 0.449 139 F N 1.531 121.503 119.950 0.037 0.000 2.161 139 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 139 F C 1.878 177.817 175.800 0.232 0.000 1.089 139 F CA 0.894 58.928 58.000 0.058 0.000 1.282 139 F CB -0.017 38.934 39.000 -0.081 0.000 1.010 139 F HN -0.044 nan 8.300 nan 0.000 0.485 140 L N 0.791 122.159 121.223 0.240 0.000 1.932 140 L HA -0.225 4.115 4.340 -0.000 0.000 0.217 140 L C 2.902 179.832 176.870 0.100 0.000 1.077 140 L CA 2.120 57.082 54.840 0.204 0.000 0.765 140 L CB -2.146 40.044 42.059 0.219 0.000 0.888 140 L HN 0.275 nan 8.230 nan 0.000 0.433 141 A N -0.935 121.946 122.820 0.101 0.000 1.916 141 A HA -0.367 3.953 4.320 -0.000 0.000 0.224 141 A C 2.163 179.781 177.584 0.056 0.000 1.366 141 A CA 2.855 54.935 52.037 0.072 0.000 0.692 141 A CB -1.694 17.360 19.000 0.090 0.000 0.841 141 A HN 0.671 nan 8.150 nan 0.000 0.480 142 W N -0.003 121.232 121.300 -0.109 0.000 2.329 142 W HA -0.094 4.566 4.660 -0.000 0.000 0.324 142 W C 2.636 179.042 176.519 -0.188 0.000 1.222 142 W CA 2.807 60.071 57.345 -0.134 0.000 1.270 142 W CB -0.658 28.712 29.460 -0.151 0.000 1.167 142 W HN 0.454 nan 8.180 nan 0.000 0.467 143 A N 0.664 123.454 122.820 -0.050 0.000 1.971 143 A HA -0.378 3.942 4.320 -0.000 0.000 0.222 143 A C 1.997 179.437 177.584 -0.240 0.000 1.182 143 A CA 2.572 54.484 52.037 -0.209 0.000 0.649 143 A CB -1.246 17.742 19.000 -0.020 0.000 0.818 143 A HN 0.518 nan 8.150 nan 0.000 0.458 144 K N -0.120 120.190 120.400 -0.150 0.000 1.977 144 K HA -0.195 4.125 4.320 -0.000 0.000 0.218 144 K C 1.270 177.746 176.600 -0.205 0.000 1.051 144 K CA 1.935 58.142 56.287 -0.133 0.000 0.953 144 K CB -0.264 32.191 32.500 -0.075 0.000 0.727 144 K HN 0.572 nan 8.250 nan 0.000 0.445 145 E N -0.612 119.440 120.200 -0.246 0.000 2.321 145 E HA 0.015 4.365 4.350 -0.000 0.000 0.189 145 E C 0.308 176.679 176.600 -0.382 0.000 1.125 145 E CA 0.030 56.278 56.400 -0.252 0.000 1.005 145 E CB 0.503 30.087 29.700 -0.193 0.000 1.140 145 E HN 0.406 nan 8.360 nan 0.000 0.457 146 A N -0.422 122.097 122.820 -0.502 0.000 2.419 146 A HA 0.466 4.786 4.320 -0.000 0.000 0.233 146 A C 1.601 178.992 177.584 -0.322 0.000 1.217 146 A CA 0.430 52.115 52.037 -0.588 0.000 0.944 146 A CB 0.435 18.710 19.000 -1.208 0.000 1.025 146 A HN 0.339 nan 8.150 nan 0.000 0.524 147 G N -0.464 108.196 108.800 -0.234 0.000 2.284 147 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 147 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 147 G C 0.190 175.028 174.900 -0.104 0.000 1.009 147 G CA -0.046 44.970 45.100 -0.140 0.000 0.625 147 G HN 0.499 nan 8.290 nan 0.000 0.501 148 L N 2.936 124.109 121.223 -0.083 0.000 2.401 148 L HA 0.362 4.701 4.340 -0.000 0.000 0.283 148 L C 1.084 177.890 176.870 -0.107 0.000 1.151 148 L CA 0.127 54.975 54.840 0.014 0.000 0.942 148 L CB 0.503 42.717 42.059 0.258 0.000 1.283 148 L HN 0.364 nan 8.230 nan 0.000 0.442 149 D N 1.014 121.268 120.400 -0.242 0.000 2.360 149 D HA 0.062 4.702 4.640 -0.000 0.000 0.210 149 D C 1.300 177.184 176.300 -0.693 0.000 1.047 149 D CA 0.612 54.411 54.000 -0.335 0.000 0.854 149 D CB 0.789 41.456 40.800 -0.221 0.000 0.936 149 D HN 0.605 nan 8.370 nan 0.000 0.514 150 G N -0.013 108.168 108.800 -1.031 0.000 2.179 150 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 150 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 150 G C 1.149 175.676 174.900 -0.621 0.000 0.990 150 G CA 0.322 44.497 45.100 -1.541 0.000 0.646 150 G HN 0.284 nan 8.290 nan 0.000 0.517 151 S N 0.265 115.748 115.700 -0.361 0.000 2.507 151 S HA 0.208 4.678 4.470 -0.000 0.000 0.235 151 S C 0.662 175.203 174.600 -0.098 0.000 0.988 151 S CA 1.378 59.467 58.200 -0.184 0.000 0.944 151 S CB 0.111 63.232 63.200 -0.132 0.000 0.762 151 S HN 0.766 nan 8.310 nan 0.000 0.526 152 E N 0.542 120.699 120.200 -0.072 0.000 2.343 152 E HA 0.302 4.652 4.350 -0.000 0.000 0.278 152 E C -1.063 175.640 176.600 0.172 0.000 0.910 152 E CA -0.550 55.875 56.400 0.041 0.000 0.757 152 E CB 1.922 31.646 29.700 0.040 0.000 1.218 152 E HN 0.194 nan 8.360 nan 0.000 0.435 153 S N 0.472 116.280 115.700 0.181 0.000 2.564 153 S HA 0.435 4.905 4.470 -0.000 0.000 0.278 153 S C 0.025 174.758 174.600 0.223 0.000 1.333 153 S CA -0.685 57.660 58.200 0.241 0.000 1.048 153 S CB 0.813 64.094 63.200 0.136 0.000 0.900 153 S HN 0.242 nan 8.310 nan 0.000 0.505 154 V N 3.113 123.171 119.914 0.239 0.000 2.588 154 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 154 V C -0.560 175.588 176.094 0.089 0.000 1.042 154 V CA -0.872 61.544 62.300 0.193 0.000 0.877 154 V CB 1.599 33.603 31.823 0.302 0.000 0.996 154 V HN 0.878 nan 8.190 nan 0.000 0.425 155 L N 5.992 127.260 121.223 0.075 0.000 2.302 155 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 155 L C -0.510 176.399 176.870 0.065 0.000 1.090 155 L CA -0.125 54.736 54.840 0.034 0.000 0.866 155 L CB 0.715 42.785 42.059 0.018 0.000 1.244 155 L HN 0.637 nan 8.230 nan 0.000 0.435 156 L N 6.830 128.076 121.223 0.039 0.000 2.283 156 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 156 L C -0.794 176.102 176.870 0.043 0.000 1.073 156 L CA 0.069 54.954 54.840 0.075 0.000 0.822 156 L CB 0.935 42.996 42.059 0.003 0.000 1.186 156 L HN 0.333 nan 8.230 nan 0.000 0.436 157 V N 4.710 124.683 119.914 0.099 0.000 2.334 157 V HA 0.649 4.769 4.120 -0.000 0.000 0.281 157 V C 0.299 176.471 176.094 0.130 0.000 1.016 157 V CA -0.305 62.044 62.300 0.083 0.000 0.832 157 V CB 0.770 32.641 31.823 0.079 0.000 0.999 157 V HN 0.883 nan 8.190 nan 0.000 0.439 158 T N 2.741 117.354 114.554 0.097 0.000 2.841 158 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 158 T C 1.008 175.750 174.700 0.070 0.000 1.166 158 T CA 0.370 62.548 62.100 0.130 0.000 1.007 158 T CB 1.998 71.005 68.868 0.232 0.000 1.253 158 T HN 0.687 nan 8.240 nan 0.000 0.511 159 G N 0.856 109.702 108.800 0.076 0.000 2.880 159 G HA2 0.080 4.040 3.960 -0.000 0.000 0.209 159 G HA3 0.080 4.040 3.960 -0.000 0.000 0.209 159 G C 0.535 175.450 174.900 0.026 0.000 1.157 159 G CA -0.193 44.933 45.100 0.044 0.000 0.779 159 G HN 0.737 nan 8.290 nan 0.000 0.539 160 N N 0.912 119.634 118.700 0.036 0.000 2.406 160 N HA 0.065 4.805 4.740 -0.000 0.000 0.269 160 N C 1.189 176.668 175.510 -0.051 0.000 1.210 160 N CA -0.117 52.938 53.050 0.008 0.000 0.966 160 N CB 0.279 38.791 38.487 0.042 0.000 1.293 160 N HN 0.223 nan 8.380 nan 0.000 0.491 161 E N 2.054 122.228 120.200 -0.043 0.000 2.273 161 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 161 E C 1.106 177.652 176.600 -0.091 0.000 1.002 161 E CA 0.792 57.154 56.400 -0.063 0.000 0.828 161 E CB 0.172 29.845 29.700 -0.044 0.000 0.747 161 E HN 0.625 nan 8.360 nan 0.000 0.491 162 L N -0.394 120.775 121.223 -0.089 0.000 2.127 162 L HA -0.092 4.248 4.340 -0.000 0.000 0.203 162 L C 2.232 178.998 176.870 -0.174 0.000 1.080 162 L CA 0.985 55.762 54.840 -0.105 0.000 0.768 162 L CB -0.529 41.487 42.059 -0.071 0.000 0.924 162 L HN -0.032 nan 8.230 nan 0.000 0.444 163 V N -0.872 118.901 119.914 -0.234 0.000 2.427 163 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 163 V C 2.683 178.521 176.094 -0.425 0.000 1.051 163 V CA 1.232 63.277 62.300 -0.425 0.000 1.048 163 V CB -0.570 30.808 31.823 -0.741 0.000 0.666 163 V HN 0.335 nan 8.190 nan 0.000 0.456 164 R N 0.250 120.572 120.500 -0.298 0.000 2.094 164 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 164 R C 2.571 178.703 176.300 -0.280 0.000 1.137 164 R CA 1.857 57.796 56.100 -0.270 0.000 0.943 164 R CB -0.356 29.844 30.300 -0.167 0.000 0.850 164 R HN 0.420 nan 8.270 nan 0.000 0.433 165 R N -0.567 119.804 120.500 -0.215 0.000 2.083 165 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 165 R C 2.276 178.445 176.300 -0.218 0.000 1.137 165 R CA 1.495 57.485 56.100 -0.183 0.000 0.951 165 R CB -0.621 29.603 30.300 -0.127 0.000 0.851 165 R HN 0.298 nan 8.270 nan 0.000 0.434 166 A N 1.194 123.872 122.820 -0.237 0.000 1.908 166 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 166 A C 2.311 179.696 177.584 -0.331 0.000 1.181 166 A CA 1.958 53.877 52.037 -0.198 0.000 0.627 166 A CB -0.455 18.477 19.000 -0.114 0.000 0.818 166 A HN 0.428 nan 8.150 nan 0.000 0.445 167 A N -1.310 121.110 122.820 -0.667 0.000 2.030 167 A HA 0.144 4.464 4.320 -0.000 0.000 0.215 167 A C 1.995 179.223 177.584 -0.593 0.000 1.164 167 A CA 0.933 52.364 52.037 -1.010 0.000 0.697 167 A CB -0.333 17.587 19.000 -1.799 0.000 0.827 167 A HN 0.483 nan 8.150 nan 0.000 0.457 168 R N 0.318 120.568 120.500 -0.417 0.000 2.206 168 R HA -0.234 4.106 4.340 -0.000 0.000 0.240 168 R C 1.883 178.036 176.300 -0.243 0.000 1.117 168 R CA 2.167 58.096 56.100 -0.284 0.000 0.915 168 R CB -0.466 29.712 30.300 -0.204 0.000 0.888 168 R HN 0.618 nan 8.270 nan 0.000 0.432 169 N N 0.488 119.070 118.700 -0.197 0.000 2.609 169 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 169 N C -0.659 174.758 175.510 -0.155 0.000 1.157 169 N CA 0.071 53.036 53.050 -0.142 0.000 0.918 169 N CB 0.082 38.513 38.487 -0.094 0.000 0.978 169 N HN -0.042 nan 8.380 nan 0.000 0.448 170 L N 2.021 123.089 121.223 -0.260 0.000 2.360 170 L HA 0.185 4.525 4.340 -0.000 0.000 0.276 170 L C -1.074 175.621 176.870 -0.292 0.000 1.121 170 L CA -1.507 53.136 54.840 -0.328 0.000 0.845 170 L CB 1.035 42.695 42.059 -0.666 0.000 1.143 170 L HN -0.004 nan 8.230 nan 0.000 0.452 171 P HA -0.163 nan 4.420 nan 0.000 0.219 171 P C 0.832 178.159 177.300 0.045 0.000 1.146 171 P CA 1.393 64.495 63.100 0.003 0.000 0.808 171 P CB -0.078 31.692 31.700 0.118 0.000 0.779 172 W N -0.950 120.365 121.300 0.024 0.000 3.316 172 W HA 0.497 5.157 4.660 -0.000 0.000 0.327 172 W C -0.651 175.890 176.519 0.037 0.000 1.232 172 W CA -0.346 57.018 57.345 0.032 0.000 1.805 172 W CB -0.477 29.011 29.460 0.047 0.000 1.090 172 W HN -0.332 nan 8.180 nan 0.000 0.654 173 V N 1.782 121.509 119.914 -0.312 0.000 2.735 173 V HA 0.441 4.561 4.120 -0.000 0.000 0.310 173 V C -0.479 175.490 176.094 -0.208 0.000 1.061 173 V CA -0.848 61.268 62.300 -0.306 0.000 0.913 173 V CB 2.651 34.112 31.823 -0.603 0.000 1.005 173 V HN -0.214 nan 8.190 nan 0.000 0.428 174 V N 3.583 123.417 119.914 -0.133 0.000 2.376 174 V HA 0.387 4.507 4.120 -0.000 0.000 0.287 174 V C 0.231 176.256 176.094 -0.115 0.000 1.015 174 V CA -0.328 61.905 62.300 -0.110 0.000 0.834 174 V CB 1.634 33.417 31.823 -0.067 0.000 1.001 174 V HN 0.914 nan 8.190 nan 0.000 0.428 175 T N 4.953 119.419 114.554 -0.146 0.000 2.899 175 T HA 0.765 5.115 4.350 -0.000 0.000 0.284 175 T C -0.981 173.664 174.700 -0.091 0.000 1.004 175 T CA -0.154 61.857 62.100 -0.149 0.000 1.043 175 T CB 0.911 69.657 68.868 -0.204 0.000 1.013 175 T HN 0.512 nan 8.240 nan 0.000 0.518 176 L N 2.672 123.852 121.223 -0.071 0.000 2.902 176 L HA 0.602 4.942 4.340 -0.000 0.000 0.261 176 L C -0.675 176.185 176.870 -0.016 0.000 0.928 176 L CA -0.396 54.422 54.840 -0.037 0.000 1.024 176 L CB 0.551 42.598 42.059 -0.020 0.000 1.629 176 L HN 0.757 nan 8.230 nan 0.000 0.478 177 A N 6.756 129.568 122.820 -0.013 0.000 2.445 177 A HA 0.633 4.953 4.320 -0.000 0.000 0.242 177 A C -1.722 175.875 177.584 0.023 0.000 1.075 177 A CA -0.396 51.644 52.037 0.005 0.000 0.777 177 A CB -0.166 18.834 19.000 -0.001 0.000 1.013 177 A HN 0.718 nan 8.150 nan 0.000 0.493 178 P HA -0.156 nan 4.420 nan 0.000 0.218 178 P C 0.431 177.763 177.300 0.054 0.000 1.149 178 P CA 1.389 64.524 63.100 0.058 0.000 0.817 178 P CB 0.119 31.866 31.700 0.079 0.000 0.785 179 E N -0.156 120.069 120.200 0.041 0.000 2.478 179 E HA 0.052 4.402 4.350 -0.000 0.000 0.198 179 E C 1.927 178.548 176.600 0.035 0.000 1.046 179 E CA 0.957 57.380 56.400 0.038 0.000 0.870 179 E CB -1.080 28.636 29.700 0.026 0.000 0.818 179 E HN 0.313 nan 8.360 nan 0.000 0.527 180 G N 0.449 109.266 108.800 0.029 0.000 3.434 180 G HA2 0.161 4.121 3.960 -0.000 0.000 0.258 180 G HA3 0.161 4.121 3.960 -0.000 0.000 0.258 180 G C -0.011 174.908 174.900 0.032 0.000 1.128 180 G CA -0.501 44.614 45.100 0.025 0.000 0.792 180 G HN 0.100 nan 8.290 nan 0.000 0.539 181 L N 2.080 123.327 121.223 0.040 0.000 2.485 181 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 181 L C -0.059 176.842 176.870 0.052 0.000 1.207 181 L CA -0.087 54.773 54.840 0.033 0.000 0.855 181 L CB 0.536 42.612 42.059 0.027 0.000 1.114 181 L HN 0.513 nan 8.230 nan 0.000 0.485 182 N N 1.067 119.797 118.700 0.050 0.000 2.745 182 N HA 0.307 5.047 4.740 -0.000 0.000 0.256 182 N C 0.176 175.738 175.510 0.087 0.000 1.268 182 N CA -0.399 52.702 53.050 0.086 0.000 0.887 182 N CB 1.009 39.553 38.487 0.096 0.000 1.575 182 N HN 0.311 nan 8.380 nan 0.000 0.496 183 V N -0.307 119.678 119.914 0.118 0.000 2.358 183 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 183 V C 1.859 178.027 176.094 0.122 0.000 1.047 183 V CA 1.642 64.006 62.300 0.106 0.000 1.035 183 V CB -1.249 30.644 31.823 0.117 0.000 0.658 183 V HN 0.771 nan 8.190 nan 0.000 0.452 184 Y N 2.492 122.808 120.300 0.027 0.000 2.081 184 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 184 Y C 2.273 178.179 175.900 0.009 0.000 1.163 184 Y CA 2.495 60.602 58.100 0.012 0.000 1.135 184 Y CB -0.742 37.710 38.460 -0.012 0.000 0.970 184 Y HN 0.360 nan 8.280 nan 0.000 0.498 185 D N 0.079 120.466 120.400 -0.021 0.000 2.144 185 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 185 D C 2.398 178.637 176.300 -0.101 0.000 0.984 185 D CA 1.710 55.637 54.000 -0.121 0.000 0.834 185 D CB -0.370 40.420 40.800 -0.017 0.000 0.955 185 D HN 0.475 nan 8.370 nan 0.000 0.465 186 I N 0.397 120.942 120.570 -0.043 0.000 2.179 186 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 186 I C 2.318 178.411 176.117 -0.041 0.000 1.088 186 I CA 0.760 62.041 61.300 -0.032 0.000 1.357 186 I CB -0.161 37.828 38.000 -0.017 0.000 1.051 186 I HN -0.093 nan 8.210 nan 0.000 0.409 187 V N 1.587 121.474 119.914 -0.045 0.000 2.427 187 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 187 V C 2.333 178.380 176.094 -0.079 0.000 1.051 187 V CA 1.844 64.126 62.300 -0.030 0.000 1.048 187 V CB -0.923 30.910 31.823 0.016 0.000 0.666 187 V HN 0.539 nan 8.190 nan 0.000 0.456 188 R N 1.924 122.306 120.500 -0.197 0.000 2.323 188 R HA 0.007 4.347 4.340 -0.000 0.000 0.198 188 R C 0.498 176.722 176.300 -0.127 0.000 0.988 188 R CA 0.817 56.776 56.100 -0.236 0.000 1.041 188 R CB -0.625 29.364 30.300 -0.519 0.000 0.926 188 R HN 0.593 nan 8.270 nan 0.000 0.476 189 T N -3.539 110.971 114.554 -0.073 0.000 2.916 189 T HA 0.315 4.665 4.350 -0.000 0.000 0.292 189 T C 0.279 174.987 174.700 0.014 0.000 1.055 189 T CA -1.021 61.068 62.100 -0.018 0.000 1.009 189 T CB 2.510 71.374 68.868 -0.007 0.000 1.118 189 T HN 0.049 nan 8.240 nan 0.000 0.497 190 E N 0.213 120.438 120.200 0.043 0.000 2.060 190 E HA 0.098 4.448 4.350 -0.000 0.000 0.189 190 E C 0.720 177.354 176.600 0.057 0.000 0.974 190 E CA 0.524 56.952 56.400 0.048 0.000 0.808 190 E CB 0.295 30.028 29.700 0.055 0.000 0.768 190 E HN 0.351 nan 8.360 nan 0.000 0.453 191 R N 0.785 121.335 120.500 0.083 0.000 2.637 191 R HA 0.445 4.785 4.340 -0.000 0.000 0.291 191 R C -1.019 175.339 176.300 0.097 0.000 0.963 191 R CA -0.523 55.633 56.100 0.093 0.000 0.901 191 R CB 1.590 31.964 30.300 0.123 0.000 1.160 191 R HN 0.063 nan 8.270 nan 0.000 0.457 192 L N 3.078 124.354 121.223 0.088 0.000 2.329 192 L HA 0.601 4.941 4.340 -0.000 0.000 0.279 192 L C -1.225 175.718 176.870 0.121 0.000 1.014 192 L CA -0.862 54.030 54.840 0.087 0.000 0.814 192 L CB 1.949 44.041 42.059 0.054 0.000 1.257 192 L HN 0.321 nan 8.230 nan 0.000 0.424 193 V N 5.531 125.535 119.914 0.150 0.000 2.653 193 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 193 V C -0.584 175.637 176.094 0.212 0.000 1.097 193 V CA -0.421 62.001 62.300 0.203 0.000 0.908 193 V CB 1.834 33.836 31.823 0.298 0.000 1.024 193 V HN 0.798 nan 8.190 nan 0.000 0.435 194 M N 1.825 121.540 119.600 0.192 0.000 2.446 194 M HA 0.672 5.152 4.480 -0.000 0.000 0.294 194 M C -0.946 175.448 176.300 0.158 0.000 1.158 194 M CA -0.754 54.666 55.300 0.200 0.000 0.899 194 M CB 2.042 34.776 32.600 0.223 0.000 1.687 194 M HN 0.450 nan 8.290 nan 0.000 0.455 195 D N 1.867 122.357 120.400 0.149 0.000 2.488 195 D HA 0.113 4.753 4.640 -0.000 0.000 0.238 195 D C 0.806 177.189 176.300 0.137 0.000 1.138 195 D CA 0.166 54.213 54.000 0.078 0.000 0.873 195 D CB 1.014 41.884 40.800 0.116 0.000 1.183 195 D HN 0.769 nan 8.370 nan 0.000 0.458 196 L N 2.765 124.046 121.223 0.097 0.000 2.043 196 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 196 L C 2.237 179.222 176.870 0.191 0.000 1.075 196 L CA 1.500 56.428 54.840 0.147 0.000 0.752 196 L CB -0.582 41.508 42.059 0.051 0.000 0.891 196 L HN 0.600 nan 8.230 nan 0.000 0.432 197 D N 0.748 121.224 120.400 0.127 0.000 2.191 197 D HA -0.313 4.327 4.640 -0.000 0.000 0.190 197 D C 1.983 178.367 176.300 0.140 0.000 1.007 197 D CA 2.256 56.325 54.000 0.115 0.000 0.865 197 D CB 0.250 41.105 40.800 0.093 0.000 0.929 197 D HN 0.382 nan 8.370 nan 0.000 0.447 198 A N -0.376 122.547 122.820 0.172 0.000 1.898 198 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 198 A C 2.168 179.906 177.584 0.257 0.000 1.183 198 A CA 1.215 53.362 52.037 0.183 0.000 0.622 198 A CB -1.389 17.716 19.000 0.175 0.000 0.824 198 A HN 0.498 nan 8.150 nan 0.000 0.444 199 W N 0.874 122.251 121.300 0.128 0.000 2.338 199 W HA -0.191 4.469 4.660 -0.000 0.000 0.304 199 W C 2.181 178.814 176.519 0.191 0.000 1.212 199 W CA 1.985 59.452 57.345 0.202 0.000 1.264 199 W CB -0.073 29.474 29.460 0.144 0.000 1.142 199 W HN 0.536 nan 8.180 nan 0.000 0.512 200 E N -0.711 119.649 120.200 0.267 0.000 2.106 200 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 200 E C 2.137 178.732 176.600 -0.008 0.000 0.984 200 E CA 1.383 57.835 56.400 0.087 0.000 0.806 200 E CB -0.361 29.403 29.700 0.106 0.000 0.750 200 E HN 0.102 nan 8.360 nan 0.000 0.458 201 V N 0.576 120.520 119.914 0.050 0.000 2.515 201 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 201 V C 1.821 177.915 176.094 0.001 0.000 1.058 201 V CA 1.753 64.068 62.300 0.024 0.000 1.064 201 V CB -0.485 31.373 31.823 0.058 0.000 0.675 201 V HN 0.434 nan 8.190 nan 0.000 0.461 202 F N 0.589 120.448 119.950 -0.152 0.000 2.118 202 F HA -0.075 4.452 4.527 -0.000 0.000 0.293 202 F C 2.330 177.949 175.800 -0.302 0.000 1.102 202 F CA 1.676 59.544 58.000 -0.220 0.000 1.247 202 F CB -0.701 38.127 39.000 -0.288 0.000 1.017 202 F HN 0.084 nan 8.300 nan 0.000 0.475 203 Q N 0.705 119.939 119.800 -0.944 0.000 2.376 203 Q HA -0.228 4.112 4.340 -0.000 0.000 0.211 203 Q C 1.622 177.305 176.000 -0.528 0.000 0.986 203 Q CA 1.234 56.464 55.803 -0.955 0.000 0.886 203 Q CB -0.755 27.558 28.738 -0.708 0.000 0.927 203 Q HN 0.602 nan 8.270 nan 0.000 0.457 204 N N -0.015 118.481 118.700 -0.339 0.000 2.325 204 N HA 0.020 4.760 4.740 -0.000 0.000 0.182 204 N C 1.019 176.427 175.510 -0.171 0.000 1.088 204 N CA 0.027 52.959 53.050 -0.197 0.000 0.879 204 N CB 0.372 38.795 38.487 -0.107 0.000 0.983 204 N HN 0.171 nan 8.380 nan 0.000 0.471 205 R N 0.144 120.523 120.500 -0.201 0.000 2.276 205 R HA 0.167 4.507 4.340 -0.000 0.000 0.196 205 R C -0.409 175.774 176.300 -0.195 0.000 0.961 205 R CA 0.536 56.556 56.100 -0.133 0.000 1.024 205 R CB 0.319 30.597 30.300 -0.037 0.000 0.940 205 R HN 0.146 nan 8.270 nan 0.000 0.480 206 I N -4.543 115.814 120.570 -0.356 0.000 2.739 206 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 206 I C -0.244 175.606 176.117 -0.445 0.000 1.582 206 I CA -0.897 60.206 61.300 -0.329 0.000 1.035 206 I CB 1.608 39.447 38.000 -0.268 0.000 1.432 206 I HN -0.133 nan 8.210 nan 0.000 0.444 207 G N 2.157 110.783 108.800 -0.290 0.000 4.959 207 G HA2 0.768 4.728 3.960 -0.000 0.000 0.297 207 G HA3 0.768 4.728 3.960 -0.000 0.000 0.297 207 G C -0.109 174.693 174.900 -0.163 0.000 1.351 207 G CA 0.028 44.970 45.100 -0.264 0.000 1.016 207 G HN 1.282 nan 8.290 nan 0.000 0.592 208 G N 0.000 108.709 108.800 -0.152 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