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 1lyn_1_A DATA FIRST_RESID 10 DATA SEQUENCE FLNKAFEVAL KVQIIAGFDR GLVKWLRVHG RTLSTVQKKA LYFVNRRYMQ DATA SEQUENCE THWANYMLWI NKKIDALGRT PVVGDYTRLG AEIGRRIDMA YFYDFLKDKN DATA SEQUENCE MIPKYLPYME EINRMRPADV PVKYM 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.714 175.800 -0.144 0.000 0.967 10 F CA 0.000 57.899 58.000 -0.168 0.000 1.383 10 F CB 0.000 38.948 39.000 -0.086 0.000 1.145 11 L N 4.330 125.663 121.223 0.184 0.000 2.388 11 L HA 0.523 4.863 4.340 -0.000 0.000 0.264 11 L C -0.412 176.517 176.870 0.099 0.000 0.998 11 L CA -0.811 54.108 54.840 0.132 0.000 0.817 11 L CB 2.008 44.169 42.059 0.170 0.000 1.338 11 L HN 0.702 nan 8.230 nan 0.000 0.414 12 N N 3.753 122.435 118.700 -0.030 0.000 2.447 12 N HA -0.065 4.675 4.740 -0.000 0.000 0.263 12 N C 0.787 176.190 175.510 -0.177 0.000 1.226 12 N CA -0.064 52.860 53.050 -0.209 0.000 0.906 12 N CB 0.919 39.080 38.487 -0.544 0.000 1.060 12 N HN 0.677 nan 8.380 nan 0.000 0.468 13 K N 3.715 124.047 120.400 -0.112 0.000 2.001 13 K HA -0.264 4.056 4.320 -0.000 0.000 0.223 13 K C 1.554 178.121 176.600 -0.055 0.000 1.055 13 K CA 2.067 58.323 56.287 -0.051 0.000 0.965 13 K CB -0.578 31.896 32.500 -0.044 0.000 0.730 13 K HN 0.749 nan 8.250 nan 0.000 0.449 14 A N 0.367 123.119 122.820 -0.114 0.000 2.139 14 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 14 A C 1.843 179.527 177.584 0.168 0.000 1.159 14 A CA 1.360 53.397 52.037 0.001 0.000 0.662 14 A CB -0.517 18.478 19.000 -0.009 0.000 0.796 14 A HN 0.347 nan 8.150 nan 0.000 0.463 15 F N -0.743 119.098 119.950 -0.183 0.000 2.220 15 F HA 0.080 4.607 4.527 -0.000 0.000 0.290 15 F C 2.266 177.987 175.800 -0.131 0.000 1.080 15 F CA 0.539 58.280 58.000 -0.432 0.000 1.318 15 F CB -1.180 37.247 39.000 -0.955 0.000 1.063 15 F HN 0.361 nan 8.300 nan 0.000 0.498 16 E N 0.417 120.737 120.200 0.200 0.000 2.085 16 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 16 E C 2.368 179.132 176.600 0.273 0.000 0.994 16 E CA 1.236 57.823 56.400 0.311 0.000 0.801 16 E CB -0.071 29.781 29.700 0.252 0.000 0.743 16 E HN 0.104 nan 8.360 nan 0.000 0.453 17 V N 0.852 120.865 119.914 0.164 0.000 2.295 17 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 17 V C 2.337 178.522 176.094 0.152 0.000 1.049 17 V CA 1.865 64.239 62.300 0.124 0.000 1.024 17 V CB -0.551 31.320 31.823 0.079 0.000 0.648 17 V HN 0.423 nan 8.190 nan 0.000 0.447 18 A N -0.719 122.205 122.820 0.174 0.000 1.933 18 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 18 A C 2.110 179.812 177.584 0.196 0.000 1.175 18 A CA 1.752 53.896 52.037 0.177 0.000 0.628 18 A CB -0.553 18.573 19.000 0.211 0.000 0.814 18 A HN 0.415 nan 8.150 nan 0.000 0.444 19 L N -0.141 121.242 121.223 0.268 0.000 2.012 19 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 19 L C 2.376 179.404 176.870 0.263 0.000 1.073 19 L CA 2.100 57.109 54.840 0.282 0.000 0.748 19 L CB -0.754 41.542 42.059 0.396 0.000 0.891 19 L HN 0.372 nan 8.230 nan 0.000 0.431 20 K N -1.385 119.197 120.400 0.303 0.000 1.985 20 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 20 K C 1.981 178.636 176.600 0.093 0.000 1.047 20 K CA 1.538 57.948 56.287 0.204 0.000 0.932 20 K CB -0.530 32.042 32.500 0.120 0.000 0.716 20 K HN 0.103 nan 8.250 nan 0.000 0.439 21 V N 1.891 121.855 119.914 0.082 0.000 2.317 21 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 21 V C 2.501 178.617 176.094 0.035 0.000 1.065 21 V CA 1.745 64.078 62.300 0.055 0.000 1.049 21 V CB -0.428 31.433 31.823 0.064 0.000 0.651 21 V HN 0.379 nan 8.190 nan 0.000 0.450 22 Q N -0.699 119.124 119.800 0.039 0.000 1.946 22 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 22 Q C 2.272 178.233 176.000 -0.065 0.000 0.979 22 Q CA 1.820 57.626 55.803 0.006 0.000 0.834 22 Q CB -0.510 28.242 28.738 0.024 0.000 0.899 22 Q HN 0.558 nan 8.270 nan 0.000 0.431 23 I N 0.830 121.324 120.570 -0.126 0.000 2.109 23 I HA -0.379 3.790 4.170 -0.000 0.000 0.233 23 I C 2.489 178.312 176.117 -0.490 0.000 1.005 23 I CA 1.577 62.660 61.300 -0.361 0.000 1.294 23 I CB -0.534 37.269 38.000 -0.328 0.000 1.005 23 I HN 0.172 nan 8.210 nan 0.000 0.392 24 I N 0.446 120.831 120.570 -0.308 0.000 2.315 24 I HA -0.328 3.842 4.170 -0.000 0.000 0.251 24 I C 2.689 178.797 176.117 -0.014 0.000 1.125 24 I CA 1.358 62.559 61.300 -0.163 0.000 1.392 24 I CB -0.370 37.625 38.000 -0.008 0.000 1.065 24 I HN 0.315 nan 8.210 nan 0.000 0.424 25 A N 0.558 123.377 122.820 -0.002 0.000 1.933 25 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 25 A C 2.409 180.033 177.584 0.067 0.000 1.175 25 A CA 1.884 53.953 52.037 0.052 0.000 0.628 25 A CB -1.320 17.703 19.000 0.039 0.000 0.814 25 A HN 0.463 nan 8.150 nan 0.000 0.444 26 G N -1.001 107.812 108.800 0.023 0.000 2.414 26 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 26 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 26 G C 1.274 176.279 174.900 0.176 0.000 1.188 26 G CA 0.957 46.091 45.100 0.056 0.000 0.783 26 G HN 0.354 nan 8.290 nan 0.000 0.537 27 F N 1.880 121.830 119.950 -0.001 0.000 2.236 27 F HA -0.034 4.493 4.527 -0.000 0.000 0.302 27 F C 2.186 177.989 175.800 0.006 0.000 1.073 27 F CA 0.738 58.725 58.000 -0.021 0.000 1.336 27 F CB -0.565 38.421 39.000 -0.023 0.000 1.040 27 F HN 0.145 nan 8.300 nan 0.000 0.507 28 D N -0.702 119.831 120.400 0.222 0.000 2.249 28 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 28 D C 2.366 178.742 176.300 0.127 0.000 0.962 28 D CA 0.519 54.613 54.000 0.157 0.000 0.860 28 D CB -0.188 40.770 40.800 0.263 0.000 0.955 28 D HN 0.218 nan 8.370 nan 0.000 0.505 29 R N 0.275 120.851 120.500 0.126 0.000 2.092 29 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 29 R C 2.247 178.610 176.300 0.105 0.000 1.119 29 R CA 1.162 57.327 56.100 0.108 0.000 0.970 29 R CB -0.325 30.029 30.300 0.090 0.000 0.864 29 R HN 0.130 nan 8.270 nan 0.000 0.440 30 G N 1.432 110.297 108.800 0.109 0.000 2.464 30 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.214 30 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.214 30 G C 1.284 176.290 174.900 0.178 0.000 1.218 30 G CA 0.345 45.517 45.100 0.120 0.000 0.794 30 G HN 0.149 nan 8.290 nan 0.000 0.542 31 L N 0.767 122.075 121.223 0.142 0.000 1.997 31 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 31 L C 2.993 179.876 176.870 0.022 0.000 1.074 31 L CA 1.645 56.458 54.840 -0.045 0.000 0.763 31 L CB -0.776 41.034 42.059 -0.415 0.000 0.890 31 L HN 0.098 nan 8.230 nan 0.000 0.434 32 V N -0.628 119.313 119.914 0.045 0.000 2.252 32 V HA -0.362 3.757 4.120 -0.000 0.000 0.249 32 V C 2.709 178.882 176.094 0.132 0.000 1.056 32 V CA 2.164 64.528 62.300 0.106 0.000 1.022 32 V CB -0.534 31.363 31.823 0.124 0.000 0.641 32 V HN 0.425 nan 8.190 nan 0.000 0.445 33 K N -1.048 119.438 120.400 0.143 0.000 2.032 33 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 33 K C 1.706 178.447 176.600 0.236 0.000 1.048 33 K CA 2.032 58.413 56.287 0.156 0.000 0.927 33 K CB -0.693 31.894 32.500 0.144 0.000 0.712 33 K HN 0.653 nan 8.250 nan 0.000 0.441 34 W N 0.781 122.132 121.300 0.084 0.000 2.338 34 W HA -0.140 4.520 4.660 -0.000 0.000 0.304 34 W C 1.329 177.937 176.519 0.148 0.000 1.212 34 W CA 1.383 58.799 57.345 0.118 0.000 1.264 34 W CB -0.149 29.366 29.460 0.093 0.000 1.142 34 W HN 0.004 nan 8.180 nan 0.000 0.512 35 L N 0.500 121.918 121.223 0.326 0.000 2.201 35 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 35 L C 2.484 179.376 176.870 0.037 0.000 1.105 35 L CA 1.198 56.130 54.840 0.153 0.000 0.775 35 L CB -0.652 41.505 42.059 0.163 0.000 0.913 35 L HN -0.044 nan 8.230 nan 0.000 0.440 36 R N -1.196 119.336 120.500 0.054 0.000 2.200 36 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 36 R C 1.654 177.924 176.300 -0.050 0.000 1.127 36 R CA 0.907 57.015 56.100 0.013 0.000 0.989 36 R CB -0.054 30.264 30.300 0.030 0.000 0.869 36 R HN 0.190 nan 8.270 nan 0.000 0.459 37 V N -1.415 118.438 119.914 -0.101 0.000 3.485 37 V HA 0.058 4.178 4.120 -0.000 0.000 0.280 37 V C 0.878 176.662 176.094 -0.517 0.000 1.495 37 V CA 0.181 62.333 62.300 -0.247 0.000 1.018 37 V CB 0.409 32.114 31.823 -0.197 0.000 0.818 37 V HN 0.326 nan 8.190 nan 0.000 0.436 38 H N -0.791 117.951 119.070 -0.547 0.000 2.874 38 H HA 0.243 4.799 4.556 -0.000 0.000 0.264 38 H C 2.032 177.072 175.328 -0.479 0.000 1.007 38 H CA 0.788 56.401 56.048 -0.725 0.000 1.207 38 H CB 0.885 29.661 29.762 -1.643 0.000 1.487 38 H HN 0.426 nan 8.280 nan 0.000 0.505 39 G N 0.842 109.523 108.800 -0.200 0.000 3.124 39 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.212 39 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.212 39 G C 1.620 176.490 174.900 -0.050 0.000 1.181 39 G CA -0.323 44.737 45.100 -0.067 0.000 0.803 39 G HN 0.228 nan 8.290 nan 0.000 0.529 40 R N 0.442 120.894 120.500 -0.080 0.000 2.096 40 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 40 R C 2.232 178.512 176.300 -0.033 0.000 1.127 40 R CA 1.766 57.832 56.100 -0.057 0.000 0.968 40 R CB -0.155 30.100 30.300 -0.075 0.000 0.861 40 R HN 0.406 nan 8.270 nan 0.000 0.440 41 T N -1.775 112.760 114.554 -0.031 0.000 3.163 41 T HA 0.214 4.564 4.350 -0.000 0.000 0.252 41 T C 0.095 174.800 174.700 0.009 0.000 1.056 41 T CA -0.309 61.785 62.100 -0.011 0.000 0.947 41 T CB 0.187 69.047 68.868 -0.013 0.000 1.016 41 T HN -0.119 nan 8.240 nan 0.000 0.554 42 L N 3.545 124.779 121.223 0.018 0.000 2.272 42 L HA 0.484 4.824 4.340 -0.000 0.000 0.289 42 L C 0.696 177.582 176.870 0.026 0.000 1.032 42 L CA -0.350 54.513 54.840 0.038 0.000 0.810 42 L CB 1.342 43.443 42.059 0.070 0.000 1.205 42 L HN 0.367 nan 8.230 nan 0.000 0.422 43 S N 1.186 116.899 115.700 0.020 0.000 2.598 43 S HA 0.111 4.580 4.470 -0.000 0.000 0.256 43 S C 1.266 175.862 174.600 -0.006 0.000 1.350 43 S CA 0.016 58.221 58.200 0.008 0.000 0.984 43 S CB 0.188 63.392 63.200 0.008 0.000 0.930 43 S HN 0.686 nan 8.310 nan 0.000 0.577 44 T N 0.558 115.099 114.554 -0.022 0.000 2.777 44 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 44 T C 1.862 176.491 174.700 -0.117 0.000 1.040 44 T CA 1.278 63.352 62.100 -0.044 0.000 1.141 44 T CB -0.896 67.949 68.868 -0.038 0.000 0.868 44 T HN 0.788 nan 8.240 nan 0.000 0.444 45 V N -0.083 119.745 119.914 -0.142 0.000 3.305 45 V HA 0.023 4.143 4.120 -0.000 0.000 0.269 45 V C 1.986 177.950 176.094 -0.216 0.000 1.157 45 V CA 1.018 63.131 62.300 -0.311 0.000 1.157 45 V CB -0.965 30.785 31.823 -0.121 0.000 0.772 45 V HN 0.364 nan 8.190 nan 0.000 0.498 46 Q N 0.192 119.948 119.800 -0.073 0.000 2.297 46 Q HA 0.055 4.395 4.340 -0.000 0.000 0.203 46 Q C 2.193 178.198 176.000 0.007 0.000 0.931 46 Q CA 0.756 56.558 55.803 -0.001 0.000 0.885 46 Q CB 0.116 28.875 28.738 0.036 0.000 0.991 46 Q HN 0.648 nan 8.270 nan 0.000 0.498 47 K N 0.592 120.997 120.400 0.009 0.000 2.103 47 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 47 K C 1.775 178.464 176.600 0.148 0.000 1.052 47 K CA 0.815 57.146 56.287 0.074 0.000 0.945 47 K CB 0.128 32.691 32.500 0.105 0.000 0.722 47 K HN -0.015 nan 8.250 nan 0.000 0.443 48 K N 0.335 120.730 120.400 -0.009 0.000 2.365 48 K HA 0.012 4.332 4.320 -0.000 0.000 0.199 48 K C 1.883 178.485 176.600 0.003 0.000 1.045 48 K CA 0.623 56.880 56.287 -0.049 0.000 0.962 48 K CB 0.161 32.416 32.500 -0.408 0.000 0.759 48 K HN 0.102 nan 8.250 nan 0.000 0.469 49 A N 0.699 123.521 122.820 0.004 0.000 2.016 49 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 49 A C 1.807 179.577 177.584 0.309 0.000 1.162 49 A CA 0.882 53.102 52.037 0.305 0.000 0.662 49 A CB -0.080 19.084 19.000 0.273 0.000 0.812 49 A HN 0.080 nan 8.150 nan 0.000 0.450 50 L N -1.758 119.537 121.223 0.120 0.000 2.240 50 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 50 L C 2.094 178.902 176.870 -0.104 0.000 1.106 50 L CA 1.323 56.116 54.840 -0.078 0.000 0.793 50 L CB -1.509 40.322 42.059 -0.381 0.000 0.927 50 L HN 0.505 nan 8.230 nan 0.000 0.446 51 Y N -1.615 118.701 120.300 0.026 0.000 2.242 51 Y HA -0.291 4.259 4.550 -0.000 0.000 0.291 51 Y C 2.446 178.440 175.900 0.156 0.000 1.137 51 Y CA 1.680 59.827 58.100 0.080 0.000 1.181 51 Y CB -0.553 37.958 38.460 0.084 0.000 0.989 51 Y HN 0.169 nan 8.280 nan 0.000 0.527 52 F N 0.068 120.191 119.950 0.288 0.000 2.051 52 F HA -0.224 4.303 4.527 -0.000 0.000 0.296 52 F C 2.158 178.082 175.800 0.207 0.000 1.122 52 F CA 1.292 59.438 58.000 0.244 0.000 1.201 52 F CB -1.091 38.074 39.000 0.274 0.000 0.978 52 F HN -0.179 nan 8.300 nan 0.000 0.472 53 V N 1.682 121.439 119.914 -0.261 0.000 2.236 53 V HA -0.487 3.633 4.120 -0.000 0.000 0.255 53 V C 2.354 178.358 176.094 -0.149 0.000 1.068 53 V CA 2.458 64.594 62.300 -0.272 0.000 1.044 53 V CB -1.210 30.623 31.823 0.017 0.000 0.653 53 V HN 0.429 nan 8.190 nan 0.000 0.448 54 N N 0.055 118.756 118.700 0.002 0.000 2.049 54 N HA -0.236 4.504 4.740 -0.000 0.000 0.198 54 N C 1.888 177.577 175.510 0.299 0.000 1.030 54 N CA 2.124 55.282 53.050 0.180 0.000 0.870 54 N CB -0.475 38.152 38.487 0.232 0.000 1.045 54 N HN 0.532 nan 8.380 nan 0.000 0.434 55 R N 0.159 120.754 120.500 0.158 0.000 2.081 55 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 55 R C 2.287 178.622 176.300 0.059 0.000 1.131 55 R CA 1.062 57.238 56.100 0.128 0.000 0.960 55 R CB -0.195 30.188 30.300 0.138 0.000 0.856 55 R HN 0.250 nan 8.270 nan 0.000 0.436 56 R N -0.397 120.020 120.500 -0.139 0.000 2.153 56 R HA -0.111 4.229 4.340 -0.000 0.000 0.218 56 R C 1.762 178.045 176.300 -0.028 0.000 1.072 56 R CA 0.875 56.874 56.100 -0.169 0.000 0.990 56 R CB -0.081 29.896 30.300 -0.538 0.000 0.889 56 R HN 0.204 nan 8.270 nan 0.000 0.452 57 Y N 0.893 121.154 120.300 -0.064 0.000 2.145 57 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 57 Y C 2.382 178.458 175.900 0.294 0.000 1.145 57 Y CA 2.208 60.334 58.100 0.042 0.000 1.148 57 Y CB -0.121 38.267 38.460 -0.120 0.000 0.981 57 Y HN 0.017 nan 8.280 nan 0.000 0.507 58 M N -0.307 119.610 119.600 0.528 0.000 2.159 58 M HA -0.311 4.169 4.480 -0.000 0.000 0.263 58 M C 2.004 178.465 176.300 0.268 0.000 1.063 58 M CA 1.898 57.503 55.300 0.509 0.000 1.110 58 M CB -0.201 32.633 32.600 0.390 0.000 1.374 58 M HN 0.368 nan 8.290 nan 0.000 0.411 59 Q N -0.285 119.583 119.800 0.113 0.000 2.030 59 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 59 Q C 1.904 177.857 176.000 -0.079 0.000 0.986 59 Q CA 2.693 58.491 55.803 -0.009 0.000 0.843 59 Q CB -0.365 28.359 28.738 -0.024 0.000 0.904 59 Q HN 0.735 nan 8.270 nan 0.000 0.420 60 T N -3.084 111.376 114.554 -0.157 0.000 3.072 60 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 60 T C 0.613 174.966 174.700 -0.579 0.000 1.127 60 T CA 1.100 62.988 62.100 -0.354 0.000 1.107 60 T CB -0.105 68.490 68.868 -0.454 0.000 0.910 60 T HN 0.306 nan 8.240 nan 0.000 0.513 61 H N -1.591 117.250 119.070 -0.382 0.000 2.581 61 H HA 0.340 4.896 4.556 -0.000 0.000 0.275 61 H C 1.117 176.030 175.328 -0.691 0.000 1.126 61 H CA -0.991 54.685 56.048 -0.620 0.000 1.097 61 H CB -0.083 29.128 29.762 -0.920 0.000 1.626 61 H HN 0.332 nan 8.280 nan 0.000 0.565 62 W N 1.556 122.622 121.300 -0.391 0.000 2.378 62 W HA -0.164 4.496 4.660 -0.000 0.000 0.313 62 W C 1.953 178.385 176.519 -0.145 0.000 1.197 62 W CA 1.801 59.004 57.345 -0.236 0.000 1.304 62 W CB -0.187 29.128 29.460 -0.242 0.000 1.148 62 W HN 0.318 nan 8.180 nan 0.000 0.494 63 A N 1.167 123.968 122.820 -0.032 0.000 1.940 63 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 63 A C 1.589 179.165 177.584 -0.014 0.000 1.176 63 A CA 2.272 54.315 52.037 0.010 0.000 0.631 63 A CB -1.221 17.805 19.000 0.043 0.000 0.814 63 A HN 0.560 nan 8.150 nan 0.000 0.446 64 N N -1.292 117.359 118.700 -0.081 0.000 2.106 64 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 64 N C 1.449 177.013 175.510 0.090 0.000 1.029 64 N CA 1.709 54.746 53.050 -0.020 0.000 0.848 64 N CB -0.404 38.038 38.487 -0.076 0.000 1.007 64 N HN 0.543 nan 8.380 nan 0.000 0.423 65 Y N 0.167 120.458 120.300 -0.016 0.000 2.293 65 Y HA 0.004 4.554 4.550 -0.000 0.000 0.291 65 Y C 2.064 177.941 175.900 -0.039 0.000 1.137 65 Y CA 0.459 58.535 58.100 -0.039 0.000 1.202 65 Y CB -0.481 37.884 38.460 -0.158 0.000 0.990 65 Y HN 0.080 nan 8.280 nan 0.000 0.537 66 M N -0.330 119.273 119.600 0.005 0.000 2.132 66 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 66 M C 2.068 178.419 176.300 0.083 0.000 1.065 66 M CA 1.401 56.694 55.300 -0.011 0.000 1.122 66 M CB -1.000 31.609 32.600 0.015 0.000 1.365 66 M HN 0.184 nan 8.290 nan 0.000 0.411 67 L N -2.487 118.801 121.223 0.109 0.000 2.042 67 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 67 L C 2.325 179.255 176.870 0.101 0.000 1.076 67 L CA 1.505 56.405 54.840 0.099 0.000 0.749 67 L CB -0.939 41.181 42.059 0.101 0.000 0.893 67 L HN 0.473 nan 8.230 nan 0.000 0.432 68 W N 1.004 122.308 121.300 0.007 0.000 2.379 68 W HA -0.151 4.509 4.660 -0.000 0.000 0.307 68 W C 2.313 178.813 176.519 -0.032 0.000 1.200 68 W CA 1.269 58.610 57.345 -0.007 0.000 1.297 68 W CB -0.157 29.306 29.460 0.005 0.000 1.140 68 W HN -0.064 nan 8.180 nan 0.000 0.507 69 I N 0.939 121.532 120.570 0.037 0.000 2.163 69 I HA -0.406 3.764 4.170 -0.000 0.000 0.243 69 I C 2.032 178.010 176.117 -0.232 0.000 1.085 69 I CA 2.200 63.407 61.300 -0.156 0.000 1.347 69 I CB -0.671 37.340 38.000 0.018 0.000 1.044 69 I HN 0.114 nan 8.210 nan 0.000 0.408 70 N N 0.493 119.130 118.700 -0.106 0.000 2.106 70 N HA -0.227 4.513 4.740 -0.000 0.000 0.188 70 N C 1.869 177.292 175.510 -0.146 0.000 1.029 70 N CA 1.321 54.319 53.050 -0.085 0.000 0.848 70 N CB -0.138 38.341 38.487 -0.014 0.000 1.007 70 N HN 0.374 nan 8.380 nan 0.000 0.423 71 K N 1.645 121.945 120.400 -0.168 0.000 2.063 71 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 71 K C 1.484 177.931 176.600 -0.255 0.000 1.048 71 K CA 1.199 57.382 56.287 -0.173 0.000 0.928 71 K CB -0.073 32.343 32.500 -0.139 0.000 0.713 71 K HN 0.071 nan 8.250 nan 0.000 0.442 72 K N 0.639 120.784 120.400 -0.425 0.000 2.026 72 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 72 K C 2.247 178.649 176.600 -0.331 0.000 1.048 72 K CA 1.137 57.152 56.287 -0.453 0.000 0.929 72 K CB -0.225 31.831 32.500 -0.739 0.000 0.713 72 K HN 0.242 nan 8.250 nan 0.000 0.439 73 I N 2.135 122.518 120.570 -0.312 0.000 2.361 73 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 73 I C 1.584 177.602 176.117 -0.165 0.000 1.133 73 I CA 1.467 62.608 61.300 -0.266 0.000 1.413 73 I CB -0.785 37.066 38.000 -0.249 0.000 1.073 73 I HN 0.155 nan 8.210 nan 0.000 0.424 74 D N 1.140 121.460 120.400 -0.134 0.000 2.097 74 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 74 D C 2.173 178.414 176.300 -0.098 0.000 0.989 74 D CA 1.484 55.429 54.000 -0.090 0.000 0.827 74 D CB -0.088 40.666 40.800 -0.077 0.000 0.966 74 D HN 0.277 nan 8.370 nan 0.000 0.456 75 A N 0.853 123.596 122.820 -0.127 0.000 2.178 75 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 75 A C 1.898 179.419 177.584 -0.104 0.000 1.157 75 A CA 0.543 52.513 52.037 -0.112 0.000 0.689 75 A CB -0.410 18.511 19.000 -0.132 0.000 0.787 75 A HN 0.133 nan 8.150 nan 0.000 0.465 76 L N -1.315 119.837 121.223 -0.118 0.000 2.353 76 L HA -0.063 4.277 4.340 -0.000 0.000 0.220 76 L C 2.322 179.150 176.870 -0.070 0.000 1.133 76 L CA 1.712 56.490 54.840 -0.103 0.000 0.798 76 L CB -2.019 39.965 42.059 -0.124 0.000 0.922 76 L HN 0.627 nan 8.230 nan 0.000 0.445 77 G N 0.298 109.064 108.800 -0.057 0.000 3.639 77 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.224 77 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.224 77 G C 0.783 175.664 174.900 -0.031 0.000 1.339 77 G CA 0.704 45.780 45.100 -0.039 0.000 0.933 77 G HN 0.521 nan 8.290 nan 0.000 0.568 78 R N 1.131 121.610 120.500 -0.035 0.000 2.652 78 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 78 R C 0.784 177.073 176.300 -0.017 0.000 1.129 78 R CA 0.223 56.309 56.100 -0.023 0.000 1.200 78 R CB -0.279 30.006 30.300 -0.025 0.000 1.146 78 R HN 0.608 nan 8.270 nan 0.000 0.581 79 T N -0.963 113.593 114.554 0.003 0.000 2.918 79 T HA 0.220 4.570 4.350 -0.000 0.000 0.302 79 T C -1.918 172.787 174.700 0.008 0.000 1.045 79 T CA -1.613 60.501 62.100 0.024 0.000 1.114 79 T CB 0.666 69.567 68.868 0.054 0.000 0.965 79 T HN 0.496 nan 8.240 nan 0.000 0.540 80 P HA 0.169 nan 4.420 nan 0.000 0.263 80 P C 0.156 177.477 177.300 0.035 0.000 1.195 80 P CA -0.266 62.810 63.100 -0.040 0.000 0.762 80 P CB 0.351 32.028 31.700 -0.039 0.000 0.799 81 V N 1.493 121.404 119.914 -0.005 0.000 3.193 81 V HA 0.280 4.399 4.120 -0.000 0.000 0.320 81 V C 1.542 177.692 176.094 0.093 0.000 1.112 81 V CA -0.578 61.779 62.300 0.094 0.000 1.026 81 V CB 1.204 33.071 31.823 0.073 0.000 1.128 81 V HN 0.277 nan 8.190 nan 0.000 0.452 82 V N 1.936 121.991 119.914 0.236 0.000 2.626 82 V HA -0.006 4.114 4.120 -0.000 0.000 0.252 82 V C 2.411 178.613 176.094 0.179 0.000 1.067 82 V CA 2.564 65.028 62.300 0.274 0.000 1.081 82 V CB -0.639 31.384 31.823 0.334 0.000 0.686 82 V HN 1.244 nan 8.190 nan 0.000 0.468 83 G N 0.817 109.676 108.800 0.097 0.000 2.547 83 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.221 83 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.221 83 G C 1.068 175.957 174.900 -0.017 0.000 1.140 83 G CA 1.245 46.369 45.100 0.041 0.000 0.760 83 G HN 0.730 nan 8.290 nan 0.000 0.583 84 D N -1.047 119.282 120.400 -0.117 0.000 2.340 84 D HA 0.051 4.691 4.640 -0.000 0.000 0.220 84 D C 1.310 177.363 176.300 -0.413 0.000 1.039 84 D CA 0.094 53.939 54.000 -0.257 0.000 0.866 84 D CB -0.172 40.421 40.800 -0.345 0.000 0.913 84 D HN 0.441 nan 8.370 nan 0.000 0.523 85 Y N 1.575 121.791 120.300 -0.139 0.000 2.347 85 Y HA -0.031 4.519 4.550 -0.000 0.000 0.294 85 Y C 2.633 178.523 175.900 -0.017 0.000 1.117 85 Y CA 0.914 58.954 58.100 -0.099 0.000 1.184 85 Y CB -0.260 38.126 38.460 -0.123 0.000 1.047 85 Y HN -0.085 nan 8.280 nan 0.000 0.546 86 T N 0.104 114.738 114.554 0.133 0.000 2.684 86 T HA -0.239 4.110 4.350 -0.000 0.000 0.267 86 T C 2.018 176.741 174.700 0.037 0.000 1.036 86 T CA 1.780 63.932 62.100 0.086 0.000 1.148 86 T CB -0.238 68.672 68.868 0.070 0.000 0.863 86 T HN 0.228 nan 8.240 nan 0.000 0.436 87 R N 0.163 120.662 120.500 -0.002 0.000 2.081 87 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 87 R C 2.144 178.449 176.300 0.008 0.000 1.131 87 R CA 1.061 57.155 56.100 -0.010 0.000 0.960 87 R CB -0.310 29.967 30.300 -0.038 0.000 0.856 87 R HN 0.214 nan 8.270 nan 0.000 0.436 88 L N 0.145 121.362 121.223 -0.009 0.000 2.056 88 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 88 L C 2.462 179.393 176.870 0.102 0.000 1.078 88 L CA 2.123 57.017 54.840 0.090 0.000 0.749 88 L CB -1.435 40.619 42.059 -0.009 0.000 0.901 88 L HN 0.381 nan 8.230 nan 0.000 0.433 89 G N -0.932 107.899 108.800 0.053 0.000 2.446 89 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 89 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 89 G C 1.675 176.553 174.900 -0.037 0.000 1.168 89 G CA 1.003 46.111 45.100 0.013 0.000 0.771 89 G HN 0.506 nan 8.290 nan 0.000 0.551 90 A N 0.273 123.087 122.820 -0.010 0.000 1.969 90 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 90 A C 2.144 179.706 177.584 -0.036 0.000 1.169 90 A CA 1.869 53.893 52.037 -0.021 0.000 0.635 90 A CB -0.362 18.638 19.000 0.001 0.000 0.810 90 A HN 0.448 nan 8.150 nan 0.000 0.445 91 E N -0.332 119.854 120.200 -0.023 0.000 2.204 91 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 91 E C 1.712 178.225 176.600 -0.145 0.000 0.989 91 E CA 0.820 57.196 56.400 -0.041 0.000 0.824 91 E CB -0.109 29.622 29.700 0.051 0.000 0.756 91 E HN 0.716 nan 8.360 nan 0.000 0.477 92 I N -0.138 120.306 120.570 -0.210 0.000 2.400 92 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 92 I C 2.481 178.495 176.117 -0.172 0.000 1.109 92 I CA 0.728 61.827 61.300 -0.337 0.000 1.425 92 I CB -0.347 37.335 38.000 -0.530 0.000 1.094 92 I HN 0.134 nan 8.210 nan 0.000 0.425 93 G N 1.147 109.860 108.800 -0.146 0.000 2.480 93 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 93 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 93 G C 1.727 176.653 174.900 0.044 0.000 1.200 93 G CA 0.549 45.619 45.100 -0.050 0.000 0.782 93 G HN 0.138 nan 8.290 nan 0.000 0.554 94 R N 0.173 120.666 120.500 -0.012 0.000 2.115 94 R HA 0.086 4.426 4.340 -0.000 0.000 0.230 94 R C 2.209 178.485 176.300 -0.039 0.000 1.111 94 R CA 0.432 56.525 56.100 -0.013 0.000 0.976 94 R CB -0.443 29.844 30.300 -0.021 0.000 0.870 94 R HN 0.254 nan 8.270 nan 0.000 0.445 95 R N 0.517 120.968 120.500 -0.081 0.000 2.335 95 R HA 0.186 4.526 4.340 -0.000 0.000 0.223 95 R C -0.051 176.178 176.300 -0.120 0.000 0.940 95 R CA 0.061 56.091 56.100 -0.116 0.000 1.086 95 R CB 0.269 30.457 30.300 -0.187 0.000 1.073 95 R HN 0.028 nan 8.270 nan 0.000 0.504 96 I N 0.875 121.388 120.570 -0.095 0.000 2.406 96 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 96 I C -0.248 175.723 176.117 -0.242 0.000 0.999 96 I CA -1.556 59.651 61.300 -0.154 0.000 1.124 96 I CB 1.756 39.681 38.000 -0.124 0.000 1.289 96 I HN -0.163 nan 8.210 nan 0.000 0.441 97 D N 6.400 126.657 120.400 -0.239 0.000 2.393 97 D HA 0.236 4.875 4.640 -0.000 0.000 0.232 97 D C 0.828 176.888 176.300 -0.400 0.000 1.192 97 D CA -0.109 53.732 54.000 -0.265 0.000 0.882 97 D CB 0.877 41.570 40.800 -0.179 0.000 1.038 97 D HN 0.257 nan 8.370 nan 0.000 0.499 98 M N 2.706 121.952 119.600 -0.590 0.000 2.447 98 M HA 0.103 4.583 4.480 -0.000 0.000 0.266 98 M C 2.023 177.660 176.300 -1.104 0.000 1.120 98 M CA 0.409 55.128 55.300 -0.970 0.000 1.166 98 M CB -0.942 30.940 32.600 -1.197 0.000 1.349 98 M HN 0.522 nan 8.290 nan 0.000 0.463 99 A N -0.092 122.262 122.820 -0.776 0.000 1.997 99 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 99 A C 2.059 179.480 177.584 -0.271 0.000 1.172 99 A CA 1.636 53.338 52.037 -0.557 0.000 0.645 99 A CB -1.161 17.812 19.000 -0.045 0.000 0.813 99 A HN 0.491 nan 8.150 nan 0.000 0.454 100 Y N -0.955 119.160 120.300 -0.309 0.000 2.097 100 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 100 Y C 2.013 177.816 175.900 -0.161 0.000 1.152 100 Y CA 1.621 59.622 58.100 -0.164 0.000 1.136 100 Y CB -0.900 37.478 38.460 -0.137 0.000 0.975 100 Y HN 0.363 nan 8.280 nan 0.000 0.498 101 F N -0.661 119.025 119.950 -0.440 0.000 2.102 101 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 101 F C 2.058 177.681 175.800 -0.294 0.000 1.105 101 F CA 1.834 59.576 58.000 -0.430 0.000 1.239 101 F CB -0.779 37.922 39.000 -0.500 0.000 0.991 101 F HN 0.055 nan 8.300 nan 0.000 0.474 102 Y N 0.480 120.601 120.300 -0.297 0.000 2.207 102 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 102 Y C 2.354 178.068 175.900 -0.310 0.000 1.156 102 Y CA 1.035 58.779 58.100 -0.594 0.000 1.182 102 Y CB -1.533 35.949 38.460 -1.629 0.000 0.979 102 Y HN 0.119 nan 8.280 nan 0.000 0.521 103 D N -0.706 119.704 120.400 0.016 0.000 2.077 103 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 103 D C 2.149 178.463 176.300 0.024 0.000 0.986 103 D CA 1.092 55.190 54.000 0.162 0.000 0.829 103 D CB -0.925 39.973 40.800 0.165 0.000 0.983 103 D HN 0.235 nan 8.370 nan 0.000 0.453 104 F N 1.253 121.011 119.950 -0.320 0.000 2.091 104 F HA -0.197 4.329 4.527 -0.000 0.000 0.299 104 F C 2.179 177.824 175.800 -0.258 0.000 1.103 104 F CA 1.335 59.120 58.000 -0.358 0.000 1.228 104 F CB -0.181 38.463 39.000 -0.593 0.000 0.984 104 F HN -0.076 nan 8.300 nan 0.000 0.477 105 L N -0.080 121.095 121.223 -0.079 0.000 1.994 105 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 105 L C 2.630 179.491 176.870 -0.016 0.000 1.071 105 L CA 1.795 56.602 54.840 -0.054 0.000 0.745 105 L CB -0.935 41.121 42.059 -0.004 0.000 0.892 105 L HN 0.111 nan 8.230 nan 0.000 0.431 106 K N 0.319 120.764 120.400 0.075 0.000 2.009 106 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 106 K C 1.735 178.356 176.600 0.034 0.000 1.049 106 K CA 2.083 58.446 56.287 0.126 0.000 0.929 106 K CB -0.142 32.547 32.500 0.315 0.000 0.714 106 K HN 0.185 nan 8.250 nan 0.000 0.440 107 D N 0.564 120.966 120.400 0.003 0.000 2.172 107 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 107 D C 1.313 177.518 176.300 -0.158 0.000 0.999 107 D CA 1.236 55.194 54.000 -0.071 0.000 0.856 107 D CB 0.129 40.864 40.800 -0.109 0.000 0.934 107 D HN 0.145 nan 8.370 nan 0.000 0.453 108 K N 0.537 120.786 120.400 -0.252 0.000 2.372 108 K HA 0.060 4.380 4.320 -0.000 0.000 0.200 108 K C -0.310 176.207 176.600 -0.138 0.000 1.022 108 K CA -0.130 55.999 56.287 -0.264 0.000 1.125 108 K CB 0.090 32.302 32.500 -0.480 0.000 0.855 108 K HN 0.093 nan 8.250 nan 0.000 0.524 109 N N 1.042 119.696 118.700 -0.075 0.000 2.698 109 N HA -0.200 4.540 4.740 -0.000 0.000 0.258 109 N C -0.019 175.485 175.510 -0.011 0.000 0.978 109 N CA 0.690 53.728 53.050 -0.020 0.000 0.777 109 N CB -1.078 37.405 38.487 -0.007 0.000 0.907 109 N HN 0.147 nan 8.380 nan 0.000 0.543 110 M N -0.366 119.224 119.600 -0.018 0.000 2.692 110 M HA 0.308 4.788 4.480 -0.000 0.000 0.372 110 M C 0.120 176.460 176.300 0.065 0.000 1.192 110 M CA -0.663 54.647 55.300 0.017 0.000 0.928 110 M CB -0.057 32.537 32.600 -0.010 0.000 1.366 110 M HN 0.252 nan 8.290 nan 0.000 0.517 111 I N 4.783 125.397 120.570 0.073 0.000 2.752 111 I HA -0.040 4.130 4.170 -0.000 0.000 0.286 111 I C -1.324 174.874 176.117 0.134 0.000 1.180 111 I CA -0.672 60.696 61.300 0.113 0.000 1.404 111 I CB 0.193 38.256 38.000 0.104 0.000 1.389 111 I HN 0.061 nan 8.210 nan 0.000 0.549 112 P HA -0.032 nan 4.420 nan 0.000 0.269 112 P C -0.679 176.732 177.300 0.185 0.000 1.209 112 P CA -0.363 62.852 63.100 0.193 0.000 0.776 112 P CB 0.637 32.499 31.700 0.271 0.000 0.876 113 K N 3.007 123.492 120.400 0.142 0.000 2.378 113 K HA 0.008 4.328 4.320 -0.000 0.000 0.288 113 K C -0.448 176.242 176.600 0.152 0.000 1.057 113 K CA -0.464 55.903 56.287 0.134 0.000 0.971 113 K CB -0.251 32.299 32.500 0.083 0.000 0.975 113 K HN 0.329 nan 8.250 nan 0.000 0.475 114 Y N 6.258 126.573 120.300 0.025 0.000 2.816 114 Y HA -0.109 4.441 4.550 -0.000 0.000 0.373 114 Y C -0.169 175.714 175.900 -0.028 0.000 1.341 114 Y CA 0.426 58.525 58.100 -0.002 0.000 1.821 114 Y CB -0.297 38.174 38.460 0.019 0.000 1.349 114 Y HN 0.404 nan 8.280 nan 0.000 0.479 115 L N 7.501 128.518 121.223 -0.344 0.000 2.421 115 L HA 0.215 4.555 4.340 -0.000 0.000 0.263 115 L C -1.002 175.613 176.870 -0.424 0.000 1.122 115 L CA -2.114 52.555 54.840 -0.284 0.000 0.804 115 L CB 0.549 42.501 42.059 -0.178 0.000 1.150 115 L HN 0.269 nan 8.230 nan 0.000 0.457 116 P HA -0.250 nan 4.420 nan 0.000 0.216 116 P C 1.375 178.563 177.300 -0.188 0.000 1.154 116 P CA 1.544 64.527 63.100 -0.196 0.000 0.865 116 P CB 0.021 31.671 31.700 -0.084 0.000 0.789 117 Y N -0.859 119.288 120.300 -0.256 0.000 2.352 117 Y HA -0.117 4.433 4.550 -0.000 0.000 0.292 117 Y C 2.223 177.931 175.900 -0.320 0.000 1.136 117 Y CA 1.310 59.276 58.100 -0.224 0.000 1.227 117 Y CB -0.561 37.792 38.460 -0.177 0.000 0.991 117 Y HN -0.135 nan 8.280 nan 0.000 0.545 118 M N -0.590 118.747 119.600 -0.438 0.000 2.159 118 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 118 M C 2.029 178.149 176.300 -0.299 0.000 1.063 118 M CA 2.091 57.013 55.300 -0.631 0.000 1.110 118 M CB -0.269 31.801 32.600 -0.882 0.000 1.374 118 M HN 0.165 nan 8.290 nan 0.000 0.411 119 E N 0.515 120.483 120.200 -0.387 0.000 2.274 119 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 119 E C 1.668 178.182 176.600 -0.142 0.000 0.996 119 E CA 0.992 57.325 56.400 -0.113 0.000 0.840 119 E CB 0.124 29.749 29.700 -0.125 0.000 0.772 119 E HN 0.255 nan 8.360 nan 0.000 0.491 120 E N 0.126 120.155 120.200 -0.284 0.000 2.051 120 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 120 E C 1.652 178.082 176.600 -0.283 0.000 0.991 120 E CA 1.090 57.286 56.400 -0.341 0.000 0.799 120 E CB -0.144 29.178 29.700 -0.629 0.000 0.748 120 E HN 0.305 nan 8.360 nan 0.000 0.449 121 I N 0.834 121.234 120.570 -0.283 0.000 2.394 121 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 121 I C 1.484 177.627 176.117 0.043 0.000 1.136 121 I CA 1.152 62.410 61.300 -0.069 0.000 1.425 121 I CB -1.137 36.933 38.000 0.118 0.000 1.079 121 I HN 0.171 nan 8.210 nan 0.000 0.425 122 N N 0.468 119.211 118.700 0.071 0.000 2.250 122 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 122 N C 1.883 177.412 175.510 0.031 0.000 1.017 122 N CA 0.432 53.541 53.050 0.098 0.000 0.866 122 N CB -0.009 38.572 38.487 0.158 0.000 0.985 122 N HN 0.202 nan 8.380 nan 0.000 0.429 123 R N 0.326 120.825 120.500 -0.001 0.000 2.152 123 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 123 R C 0.269 176.558 176.300 -0.019 0.000 1.117 123 R CA 0.650 56.740 56.100 -0.016 0.000 0.981 123 R CB -0.183 30.099 30.300 -0.031 0.000 0.870 123 R HN 0.302 nan 8.270 nan 0.000 0.451 124 M N 1.308 120.895 119.600 -0.021 0.000 2.248 124 M HA 0.083 4.563 4.480 -0.000 0.000 0.337 124 M C 0.252 176.551 176.300 -0.001 0.000 1.121 124 M CA 0.074 55.364 55.300 -0.016 0.000 1.155 124 M CB 0.475 33.063 32.600 -0.020 0.000 1.514 124 M HN -0.264 nan 8.290 nan 0.000 0.452 125 R N 3.547 124.046 120.500 -0.003 0.000 2.442 125 R HA 0.155 4.494 4.340 -0.000 0.000 0.291 125 R C -1.477 174.828 176.300 0.009 0.000 1.069 125 R CA -2.147 53.956 56.100 0.005 0.000 1.022 125 R CB -0.170 30.132 30.300 0.003 0.000 0.976 125 R HN 0.469 nan 8.270 nan 0.000 0.443 126 P HA -0.210 nan 4.420 nan 0.000 0.216 126 P C 0.744 178.053 177.300 0.014 0.000 1.150 126 P CA 1.444 64.559 63.100 0.026 0.000 0.843 126 P CB 0.177 31.901 31.700 0.040 0.000 0.787 127 A N 0.096 122.926 122.820 0.016 0.000 2.131 127 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 127 A C 1.709 179.285 177.584 -0.014 0.000 1.158 127 A CA 1.865 53.910 52.037 0.013 0.000 0.665 127 A CB -0.968 18.046 19.000 0.022 0.000 0.795 127 A HN 0.116 nan 8.150 nan 0.000 0.460 128 D N -0.833 119.556 120.400 -0.020 0.000 2.360 128 D HA 0.135 4.775 4.640 -0.000 0.000 0.210 128 D C 0.264 176.533 176.300 -0.053 0.000 1.047 128 D CA 0.062 54.042 54.000 -0.034 0.000 0.854 128 D CB 0.031 40.817 40.800 -0.022 0.000 0.936 128 D HN 0.143 nan 8.370 nan 0.000 0.514 129 V N 4.584 124.466 119.914 -0.053 0.000 2.509 129 V HA 0.028 4.147 4.120 -0.000 0.000 0.297 129 V C -1.874 174.149 176.094 -0.119 0.000 1.014 129 V CA -0.736 61.530 62.300 -0.057 0.000 1.127 129 V CB 0.056 31.864 31.823 -0.025 0.000 0.925 129 V HN 0.044 nan 8.190 nan 0.000 0.480 130 P HA 0.293 nan 4.420 nan 0.000 0.276 130 P C -0.512 176.657 177.300 -0.217 0.000 1.235 130 P CA 0.120 63.140 63.100 -0.134 0.000 0.772 130 P CB 1.448 33.112 31.700 -0.059 0.000 0.871 131 V N 0.889 120.581 119.914 -0.370 0.000 3.158 131 V HA 0.691 4.811 4.120 -0.000 0.000 0.315 131 V C -0.140 175.696 176.094 -0.430 0.000 1.148 131 V CA -0.919 61.084 62.300 -0.493 0.000 1.042 131 V CB 2.046 33.253 31.823 -1.027 0.000 1.101 131 V HN 0.366 nan 8.190 nan 0.000 0.448 132 K N -0.156 119.999 120.400 -0.409 0.000 2.279 132 K HA 0.705 5.024 4.320 -0.000 0.000 0.238 132 K C -1.757 174.578 176.600 -0.442 0.000 1.084 132 K CA -0.662 55.453 56.287 -0.286 0.000 0.885 132 K CB 1.952 34.378 32.500 -0.122 0.000 1.319 132 K HN 0.707 nan 8.250 nan 0.000 0.494 133 Y N -0.690 119.621 120.300 0.018 0.000 2.662 133 Y HA 0.811 5.360 4.550 -0.000 0.000 0.335 133 Y C 0.408 176.333 175.900 0.041 0.000 1.066 133 Y CA -0.422 57.725 58.100 0.077 0.000 1.116 133 Y CB 2.114 40.610 38.460 0.059 0.000 1.308 133 Y HN 0.614 nan 8.280 nan 0.000 0.502 134 M N 0.000 119.809 119.600 0.348 0.000 2.572 134 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 134 M CA 0.000 55.414 55.300 0.190 0.000 0.988 134 M CB 0.000 32.657 32.600 0.094 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411