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_B 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 0.000 175.504 175.800 -0.493 0.000 0.967 10 F CA 0.000 57.773 58.000 -0.379 0.000 1.383 10 F CB 0.000 38.733 39.000 -0.444 0.000 1.145 11 L N 1.084 122.158 121.223 -0.248 0.000 2.641 11 L HA 0.478 4.818 4.340 0.000 0.000 0.261 11 L C -0.923 175.869 176.870 -0.130 0.000 0.926 11 L CA -0.407 54.371 54.840 -0.103 0.000 0.917 11 L CB 1.253 43.321 42.059 0.014 0.000 1.361 11 L HN -0.124 nan 8.230 nan 0.000 0.417 12 N N 3.990 122.549 118.700 -0.236 0.000 2.411 12 N HA 0.008 4.748 4.740 0.000 0.000 0.265 12 N C 0.723 176.036 175.510 -0.329 0.000 1.266 12 N CA 0.219 53.049 53.050 -0.367 0.000 0.889 12 N CB 1.165 39.272 38.487 -0.634 0.000 1.069 12 N HN 0.615 nan 8.380 nan 0.000 0.476 13 K N 1.966 122.255 120.400 -0.184 0.000 2.293 13 K HA -0.233 4.087 4.320 0.000 0.000 0.204 13 K C 1.632 178.163 176.600 -0.115 0.000 1.045 13 K CA 1.272 57.505 56.287 -0.089 0.000 0.933 13 K CB 0.041 32.510 32.500 -0.051 0.000 0.736 13 K HN 0.627 nan 8.250 nan 0.000 0.463 14 A N 0.864 123.536 122.820 -0.247 0.000 1.883 14 A HA -0.189 4.131 4.320 0.000 0.000 0.217 14 A C 1.783 179.335 177.584 -0.053 0.000 1.186 14 A CA 1.544 53.469 52.037 -0.186 0.000 0.624 14 A CB -0.610 18.203 19.000 -0.311 0.000 0.822 14 A HN 0.215 nan 8.150 nan 0.000 0.444 15 F N -0.191 119.622 119.950 -0.228 0.000 2.128 15 F HA -0.022 4.505 4.527 0.000 0.000 0.295 15 F C 2.332 178.023 175.800 -0.182 0.000 1.100 15 F CA 0.732 58.437 58.000 -0.491 0.000 1.260 15 F CB -1.234 37.056 39.000 -1.184 0.000 1.009 15 F HN 0.442 nan 8.300 nan 0.000 0.476 16 E N 0.742 121.041 120.200 0.165 0.000 2.118 16 E HA -0.176 4.174 4.350 0.000 0.000 0.195 16 E C 2.301 179.054 176.600 0.255 0.000 0.992 16 E CA 1.467 58.080 56.400 0.355 0.000 0.804 16 E CB -0.129 29.806 29.700 0.392 0.000 0.741 16 E HN 0.197 nan 8.360 nan 0.000 0.458 17 V N 1.208 121.204 119.914 0.136 0.000 2.295 17 V HA -0.283 3.837 4.120 0.000 0.000 0.246 17 V C 2.515 178.680 176.094 0.118 0.000 1.049 17 V CA 1.895 64.250 62.300 0.092 0.000 1.024 17 V CB -0.750 31.103 31.823 0.050 0.000 0.648 17 V HN 0.471 nan 8.190 nan 0.000 0.447 18 A N -0.172 122.738 122.820 0.150 0.000 1.908 18 A HA -0.171 4.149 4.320 0.000 0.000 0.218 18 A C 2.071 179.779 177.584 0.207 0.000 1.181 18 A CA 1.742 53.884 52.037 0.175 0.000 0.627 18 A CB -0.542 18.595 19.000 0.228 0.000 0.818 18 A HN 0.409 nan 8.150 nan 0.000 0.445 19 L N -0.213 121.185 121.223 0.292 0.000 2.046 19 L HA -0.153 4.187 4.340 0.000 0.000 0.208 19 L C 2.302 179.313 176.870 0.235 0.000 1.077 19 L CA 2.093 57.125 54.840 0.319 0.000 0.747 19 L CB -1.478 40.886 42.059 0.508 0.000 0.896 19 L HN 0.407 nan 8.230 nan 0.000 0.432 20 K N -0.696 119.818 120.400 0.191 0.000 2.026 20 K HA -0.108 4.212 4.320 0.000 0.000 0.208 20 K C 2.145 178.746 176.600 0.002 0.000 1.048 20 K CA 1.025 57.338 56.287 0.043 0.000 0.929 20 K CB -0.278 32.201 32.500 -0.035 0.000 0.713 20 K HN 0.062 nan 8.250 nan 0.000 0.439 21 V N 1.572 121.504 119.914 0.031 0.000 2.332 21 V HA -0.273 3.847 4.120 0.000 0.000 0.248 21 V C 2.453 178.553 176.094 0.011 0.000 1.055 21 V CA 1.687 64.000 62.300 0.021 0.000 1.038 21 V CB -0.379 31.468 31.823 0.040 0.000 0.651 21 V HN 0.363 nan 8.190 nan 0.000 0.450 22 Q N -0.723 119.093 119.800 0.026 0.000 2.083 22 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 22 Q C 2.257 178.218 176.000 -0.065 0.000 0.969 22 Q CA 1.629 57.437 55.803 0.007 0.000 0.838 22 Q CB -0.322 28.441 28.738 0.040 0.000 0.900 22 Q HN 0.598 nan 8.270 nan 0.000 0.436 23 I N 0.387 120.879 120.570 -0.131 0.000 2.091 23 I HA -0.334 3.836 4.170 0.000 0.000 0.239 23 I C 2.217 177.992 176.117 -0.570 0.000 1.061 23 I CA 1.319 62.383 61.300 -0.393 0.000 1.317 23 I CB -0.350 37.421 38.000 -0.382 0.000 1.031 23 I HN 0.136 nan 8.210 nan 0.000 0.401 24 I N 0.542 120.911 120.570 -0.334 0.000 2.252 24 I HA -0.249 3.921 4.170 0.000 0.000 0.245 24 I C 2.753 178.867 176.117 -0.004 0.000 1.102 24 I CA 1.254 62.449 61.300 -0.175 0.000 1.385 24 I CB -0.530 37.438 38.000 -0.054 0.000 1.064 24 I HN 0.181 nan 8.210 nan 0.000 0.414 25 A N 1.033 123.854 122.820 0.002 0.000 1.873 25 A HA -0.206 4.114 4.320 0.000 0.000 0.218 25 A C 2.487 180.126 177.584 0.093 0.000 1.193 25 A CA 2.226 54.297 52.037 0.057 0.000 0.629 25 A CB -1.660 17.363 19.000 0.039 0.000 0.826 25 A HN 0.454 nan 8.150 nan 0.000 0.447 26 G N -1.464 107.378 108.800 0.071 0.000 2.442 26 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 26 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 26 G C 1.327 176.378 174.900 0.251 0.000 1.141 26 G CA 1.139 46.318 45.100 0.131 0.000 0.763 26 G HN 0.364 nan 8.290 nan 0.000 0.554 27 F N 1.708 121.666 119.950 0.013 0.000 2.102 27 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 27 F C 2.373 178.193 175.800 0.034 0.000 1.105 27 F CA 0.762 58.760 58.000 -0.002 0.000 1.239 27 F CB -0.756 38.238 39.000 -0.010 0.000 0.991 27 F HN 0.114 nan 8.300 nan 0.000 0.474 28 D N -0.309 120.246 120.400 0.257 0.000 2.178 28 D HA -0.109 4.531 4.640 0.000 0.000 0.202 28 D C 2.308 178.704 176.300 0.159 0.000 0.974 28 D CA 0.835 54.953 54.000 0.196 0.000 0.841 28 D CB -0.317 40.652 40.800 0.281 0.000 0.953 28 D HN 0.233 nan 8.370 nan 0.000 0.478 29 R N 0.091 120.682 120.500 0.151 0.000 2.237 29 R HA 0.029 4.369 4.340 0.000 0.000 0.219 29 R C 2.130 178.507 176.300 0.129 0.000 1.080 29 R CA 0.958 57.135 56.100 0.127 0.000 0.995 29 R CB -0.186 30.177 30.300 0.105 0.000 0.875 29 R HN 0.146 nan 8.270 nan 0.000 0.462 30 G N 0.806 109.688 108.800 0.137 0.000 2.494 30 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 30 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 30 G C 1.271 176.311 174.900 0.234 0.000 1.140 30 G CA -0.076 45.116 45.100 0.154 0.000 0.801 30 G HN 0.122 nan 8.290 nan 0.000 0.536 31 L N 0.857 122.168 121.223 0.146 0.000 2.095 31 L HA 0.163 4.503 4.340 0.000 0.000 0.204 31 L C 2.803 179.698 176.870 0.042 0.000 1.080 31 L CA 1.246 56.055 54.840 -0.051 0.000 0.759 31 L CB -0.492 41.319 42.059 -0.413 0.000 0.914 31 L HN 0.042 nan 8.230 nan 0.000 0.439 32 V N -0.109 119.857 119.914 0.086 0.000 2.407 32 V HA -0.282 3.838 4.120 0.000 0.000 0.248 32 V C 2.606 178.783 176.094 0.139 0.000 1.055 32 V CA 1.961 64.338 62.300 0.128 0.000 1.049 32 V CB -0.694 31.216 31.823 0.145 0.000 0.662 32 V HN 0.472 nan 8.190 nan 0.000 0.455 33 K N -1.552 118.941 120.400 0.155 0.000 2.217 33 K HA -0.209 4.111 4.320 0.000 0.000 0.202 33 K C 1.927 178.660 176.600 0.222 0.000 1.051 33 K CA 1.309 57.689 56.287 0.155 0.000 0.952 33 K CB -0.136 32.450 32.500 0.142 0.000 0.736 33 K HN 0.618 nan 8.250 nan 0.000 0.453 34 W N 0.985 122.339 121.300 0.090 0.000 2.443 34 W HA -0.047 4.613 4.660 0.000 0.000 0.296 34 W C 1.275 177.919 176.519 0.208 0.000 1.202 34 W CA 0.849 58.282 57.345 0.147 0.000 1.312 34 W CB -0.104 29.405 29.460 0.082 0.000 1.120 34 W HN -0.085 nan 8.180 nan 0.000 0.536 35 L N 0.961 122.360 121.223 0.294 0.000 1.989 35 L HA -0.226 4.114 4.340 0.000 0.000 0.211 35 L C 2.621 179.494 176.870 0.005 0.000 1.071 35 L CA 1.421 56.346 54.840 0.141 0.000 0.749 35 L CB -1.147 41.005 42.059 0.154 0.000 0.890 35 L HN -0.140 nan 8.230 nan 0.000 0.431 36 R N 0.299 120.814 120.500 0.026 0.000 2.535 36 R HA -0.166 4.174 4.340 0.000 0.000 0.230 36 R C 0.567 176.799 176.300 -0.114 0.000 1.208 36 R CA 0.899 56.986 56.100 -0.022 0.000 1.166 36 R CB -0.361 29.950 30.300 0.020 0.000 0.782 36 R HN 0.337 nan 8.270 nan 0.000 0.502 37 V N -1.652 118.110 119.914 -0.254 0.000 3.487 37 V HA 0.056 4.176 4.120 0.000 0.000 0.263 37 V C 0.144 175.696 176.094 -0.903 0.000 1.722 37 V CA -0.202 61.793 62.300 -0.508 0.000 1.066 37 V CB 0.188 31.683 31.823 -0.546 0.000 0.905 37 V HN 0.361 nan 8.190 nan 0.000 0.387 38 H N -0.476 118.302 119.070 -0.486 0.000 2.492 38 H HA 0.442 4.998 4.556 0.000 0.000 0.264 38 H C 1.246 176.388 175.328 -0.310 0.000 1.150 38 H CA 0.678 56.382 56.048 -0.574 0.000 0.962 38 H CB 1.143 30.093 29.762 -1.353 0.000 1.766 38 H HN 0.428 nan 8.280 nan 0.000 0.589 39 G N 1.246 109.960 108.800 -0.144 0.000 2.542 39 G HA2 -0.162 3.798 3.960 0.000 0.000 0.211 39 G HA3 -0.162 3.798 3.960 0.000 0.000 0.211 39 G C 1.584 176.463 174.900 -0.034 0.000 1.702 39 G CA 0.213 45.283 45.100 -0.050 0.000 0.935 39 G HN 0.210 nan 8.290 nan 0.000 0.509 40 R N 0.637 121.113 120.500 -0.039 0.000 2.246 40 R HA -0.228 4.112 4.340 0.000 0.000 0.266 40 R C 2.456 178.747 176.300 -0.016 0.000 1.163 40 R CA 2.805 58.890 56.100 -0.025 0.000 0.992 40 R CB -1.495 28.785 30.300 -0.033 0.000 0.895 40 R HN 0.491 nan 8.270 nan 0.000 0.465 41 T N -2.649 111.892 114.554 -0.022 0.000 3.052 41 T HA -0.002 4.348 4.350 0.000 0.000 0.270 41 T C 0.352 175.060 174.700 0.013 0.000 1.147 41 T CA 0.544 62.639 62.100 -0.009 0.000 1.089 41 T CB -0.044 68.809 68.868 -0.024 0.000 0.875 41 T HN 0.045 nan 8.240 nan 0.000 0.541 42 L N 2.056 123.292 121.223 0.021 0.000 2.386 42 L HA 0.512 4.852 4.340 0.000 0.000 0.271 42 L C 0.379 177.265 176.870 0.025 0.000 0.993 42 L CA -0.589 54.275 54.840 0.040 0.000 0.819 42 L CB 2.213 44.318 42.059 0.075 0.000 1.294 42 L HN 0.268 nan 8.230 nan 0.000 0.414 43 S N 0.533 116.244 115.700 0.018 0.000 2.608 43 S HA 0.173 4.643 4.470 0.000 0.000 0.261 43 S C 1.139 175.737 174.600 -0.005 0.000 1.314 43 S CA 0.084 58.287 58.200 0.005 0.000 0.992 43 S CB 0.512 63.713 63.200 0.001 0.000 0.935 43 S HN 0.693 nan 8.310 nan 0.000 0.564 44 T N 1.157 115.700 114.554 -0.017 0.000 2.684 44 T HA -0.142 4.208 4.350 0.000 0.000 0.267 44 T C 1.947 176.588 174.700 -0.099 0.000 1.036 44 T CA 1.725 63.803 62.100 -0.036 0.000 1.148 44 T CB -1.029 67.816 68.868 -0.038 0.000 0.863 44 T HN 0.772 nan 8.240 nan 0.000 0.436 45 V N 0.692 120.520 119.914 -0.142 0.000 2.594 45 V HA -0.198 3.922 4.120 0.000 0.000 0.253 45 V C 2.259 178.194 176.094 -0.265 0.000 1.069 45 V CA 1.392 63.495 62.300 -0.328 0.000 1.082 45 V CB -1.113 30.577 31.823 -0.221 0.000 0.680 45 V HN 0.432 nan 8.190 nan 0.000 0.469 46 Q N 0.579 120.323 119.800 -0.092 0.000 2.083 46 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 46 Q C 2.348 178.341 176.000 -0.010 0.000 0.969 46 Q CA 1.454 57.242 55.803 -0.025 0.000 0.838 46 Q CB -0.188 28.566 28.738 0.027 0.000 0.900 46 Q HN 0.654 nan 8.270 nan 0.000 0.436 47 K N 0.722 121.130 120.400 0.014 0.000 2.209 47 K HA -0.110 4.210 4.320 0.000 0.000 0.204 47 K C 1.780 178.470 176.600 0.150 0.000 1.048 47 K CA 0.964 57.297 56.287 0.078 0.000 0.940 47 K CB 0.082 32.668 32.500 0.143 0.000 0.729 47 K HN 0.088 nan 8.250 nan 0.000 0.451 48 K N 0.121 120.523 120.400 0.004 0.000 2.314 48 K HA 0.108 4.428 4.320 0.000 0.000 0.198 48 K C 2.146 178.781 176.600 0.058 0.000 1.045 48 K CA 0.548 56.852 56.287 0.029 0.000 0.988 48 K CB 0.198 32.527 32.500 -0.284 0.000 0.783 48 K HN 0.053 nan 8.250 nan 0.000 0.484 49 A N 1.974 124.780 122.820 -0.024 0.000 1.851 49 A HA -0.188 4.132 4.320 0.000 0.000 0.216 49 A C 2.030 179.791 177.584 0.295 0.000 1.195 49 A CA 1.292 53.490 52.037 0.269 0.000 0.622 49 A CB -0.621 18.505 19.000 0.210 0.000 0.831 49 A HN 0.098 nan 8.150 nan 0.000 0.444 50 L N -1.374 119.925 121.223 0.126 0.000 2.051 50 L HA -0.225 4.115 4.340 0.000 0.000 0.214 50 L C 2.418 179.278 176.870 -0.017 0.000 1.076 50 L CA 1.786 56.626 54.840 -0.001 0.000 0.758 50 L CB -1.568 40.332 42.059 -0.265 0.000 0.890 50 L HN 0.547 nan 8.230 nan 0.000 0.433 51 Y N -2.130 118.214 120.300 0.074 0.000 2.207 51 Y HA -0.311 4.239 4.550 0.000 0.000 0.287 51 Y C 2.430 178.444 175.900 0.191 0.000 1.156 51 Y CA 1.737 59.904 58.100 0.112 0.000 1.182 51 Y CB -0.622 37.898 38.460 0.100 0.000 0.979 51 Y HN 0.159 nan 8.280 nan 0.000 0.521 52 F N -0.237 119.870 119.950 0.261 0.000 2.134 52 F HA -0.215 4.312 4.527 0.000 0.000 0.299 52 F C 2.166 178.083 175.800 0.194 0.000 1.097 52 F CA 1.114 59.243 58.000 0.215 0.000 1.264 52 F CB -0.760 38.381 39.000 0.235 0.000 1.001 52 F HN -0.192 nan 8.300 nan 0.000 0.479 53 V N 1.047 121.041 119.914 0.133 0.000 2.380 53 V HA -0.393 3.727 4.120 0.000 0.000 0.251 53 V C 2.159 178.236 176.094 -0.027 0.000 1.063 53 V CA 2.283 64.615 62.300 0.053 0.000 1.055 53 V CB -0.915 31.052 31.823 0.239 0.000 0.657 53 V HN 0.370 nan 8.190 nan 0.000 0.455 54 N N 0.092 118.823 118.700 0.050 0.000 2.058 54 N HA -0.147 4.593 4.740 0.000 0.000 0.191 54 N C 1.960 177.635 175.510 0.276 0.000 1.037 54 N CA 1.481 54.640 53.050 0.182 0.000 0.848 54 N CB -0.402 38.244 38.487 0.265 0.000 1.021 54 N HN 0.403 nan 8.380 nan 0.000 0.422 55 R N 0.323 120.886 120.500 0.104 0.000 2.080 55 R HA -0.073 4.267 4.340 0.000 0.000 0.236 55 R C 2.268 178.526 176.300 -0.071 0.000 1.137 55 R CA 1.507 57.615 56.100 0.013 0.000 0.943 55 R CB -0.234 30.049 30.300 -0.029 0.000 0.846 55 R HN 0.159 nan 8.270 nan 0.000 0.431 56 R N -0.298 120.025 120.500 -0.296 0.000 2.083 56 R HA -0.205 4.135 4.340 0.000 0.000 0.237 56 R C 2.027 178.299 176.300 -0.046 0.000 1.137 56 R CA 1.750 57.666 56.100 -0.306 0.000 0.951 56 R CB -0.987 28.936 30.300 -0.628 0.000 0.851 56 R HN 0.333 nan 8.270 nan 0.000 0.434 57 Y N 0.439 120.690 120.300 -0.081 0.000 2.151 57 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 57 Y C 2.300 178.337 175.900 0.228 0.000 1.166 57 Y CA 2.479 60.593 58.100 0.023 0.000 1.163 57 Y CB -0.181 38.167 38.460 -0.187 0.000 0.974 57 Y HN 0.217 nan 8.280 nan 0.000 0.511 58 M N -0.461 119.385 119.600 0.411 0.000 2.254 58 M HA -0.219 4.261 4.480 0.000 0.000 0.265 58 M C 1.815 178.194 176.300 0.133 0.000 1.066 58 M CA 1.723 57.256 55.300 0.388 0.000 1.123 58 M CB -0.062 32.684 32.600 0.243 0.000 1.388 58 M HN 0.356 nan 8.290 nan 0.000 0.425 59 Q N -0.358 119.440 119.800 -0.003 0.000 2.123 59 Q HA -0.119 4.221 4.340 0.000 0.000 0.199 59 Q C 1.824 177.772 176.000 -0.086 0.000 0.966 59 Q CA 2.124 57.869 55.803 -0.096 0.000 0.845 59 Q CB -0.163 28.512 28.738 -0.106 0.000 0.907 59 Q HN 0.672 nan 8.270 nan 0.000 0.439 60 T N -2.947 111.536 114.554 -0.117 0.000 3.055 60 T HA -0.052 4.298 4.350 0.000 0.000 0.265 60 T C 0.793 175.227 174.700 -0.443 0.000 1.111 60 T CA 0.843 62.801 62.100 -0.236 0.000 1.118 60 T CB -0.093 68.625 68.868 -0.250 0.000 0.909 60 T HN 0.285 nan 8.240 nan 0.000 0.501 61 H N -1.301 117.527 119.070 -0.403 0.000 2.542 61 H HA 0.333 4.889 4.556 0.000 0.000 0.283 61 H C 1.236 176.162 175.328 -0.669 0.000 1.059 61 H CA -0.848 54.839 56.048 -0.603 0.000 1.162 61 H CB -0.115 29.125 29.762 -0.870 0.000 1.539 61 H HN 0.405 nan 8.280 nan 0.000 0.543 62 W N 1.432 122.490 121.300 -0.403 0.000 2.388 62 W HA -0.156 4.504 4.660 0.000 0.000 0.294 62 W C 1.802 178.225 176.519 -0.159 0.000 1.212 62 W CA 1.380 58.605 57.345 -0.199 0.000 1.271 62 W CB -0.029 29.372 29.460 -0.098 0.000 1.126 62 W HN 0.305 nan 8.180 nan 0.000 0.535 63 A N 1.426 124.225 122.820 -0.034 0.000 1.986 63 A HA -0.291 4.029 4.320 0.000 0.000 0.220 63 A C 1.648 179.176 177.584 -0.094 0.000 1.171 63 A CA 1.934 53.915 52.037 -0.092 0.000 0.640 63 A CB -1.126 17.834 19.000 -0.066 0.000 0.811 63 A HN 0.482 nan 8.150 nan 0.000 0.451 64 N N -1.572 117.046 118.700 -0.136 0.000 2.494 64 N HA -0.068 4.672 4.740 0.000 0.000 0.182 64 N C 1.034 176.639 175.510 0.158 0.000 1.076 64 N CA 0.999 54.020 53.050 -0.048 0.000 0.908 64 N CB -0.172 38.242 38.487 -0.121 0.000 0.967 64 N HN 0.594 nan 8.380 nan 0.000 0.449 65 Y N 0.880 121.192 120.300 0.020 0.000 2.266 65 Y HA 0.183 4.733 4.550 0.000 0.000 0.294 65 Y C 2.366 178.251 175.900 -0.025 0.000 1.127 65 Y CA 0.070 58.196 58.100 0.043 0.000 1.140 65 Y CB -0.593 37.862 38.460 -0.007 0.000 1.071 65 Y HN -0.136 nan 8.280 nan 0.000 0.525 66 M N 0.187 119.733 119.600 -0.090 0.000 2.073 66 M HA -0.208 4.272 4.480 0.000 0.000 0.258 66 M C 2.307 178.604 176.300 -0.005 0.000 1.070 66 M CA 1.470 56.686 55.300 -0.140 0.000 1.103 66 M CB -1.622 30.860 32.600 -0.196 0.000 1.321 66 M HN 0.245 nan 8.290 nan 0.000 0.405 67 L N -1.977 119.266 121.223 0.033 0.000 1.956 67 L HA -0.276 4.064 4.340 0.000 0.000 0.216 67 L C 2.410 179.344 176.870 0.106 0.000 1.073 67 L CA 1.879 56.755 54.840 0.060 0.000 0.762 67 L CB -1.041 41.059 42.059 0.068 0.000 0.889 67 L HN 0.410 nan 8.230 nan 0.000 0.433 68 W N 0.922 122.220 121.300 -0.003 0.000 2.325 68 W HA -0.237 4.423 4.660 -0.000 0.000 0.299 68 W C 2.274 178.773 176.519 -0.033 0.000 1.215 68 W CA 1.758 59.100 57.345 -0.005 0.000 1.244 68 W CB -0.130 29.348 29.460 0.030 0.000 1.140 68 W HN 0.041 nan 8.180 nan 0.000 0.523 69 I N 0.012 120.523 120.570 -0.098 0.000 2.277 69 I HA -0.264 3.906 4.170 0.000 0.000 0.243 69 I C 2.201 178.187 176.117 -0.218 0.000 1.094 69 I CA 1.494 62.624 61.300 -0.282 0.000 1.393 69 I CB -0.898 37.056 38.000 -0.077 0.000 1.078 69 I HN 0.028 nan 8.210 nan 0.000 0.417 70 N N 0.982 119.623 118.700 -0.099 0.000 2.037 70 N HA -0.289 4.451 4.740 0.000 0.000 0.196 70 N C 1.940 177.374 175.510 -0.127 0.000 1.034 70 N CA 1.543 54.549 53.050 -0.074 0.000 0.861 70 N CB -0.108 38.359 38.487 -0.033 0.000 1.039 70 N HN 0.278 nan 8.380 nan 0.000 0.427 71 K N 1.677 121.987 120.400 -0.151 0.000 1.965 71 K HA -0.158 4.162 4.320 0.000 0.000 0.218 71 K C 1.266 177.710 176.600 -0.259 0.000 1.048 71 K CA 1.411 57.593 56.287 -0.175 0.000 0.960 71 K CB -0.058 32.354 32.500 -0.146 0.000 0.732 71 K HN 0.120 nan 8.250 nan 0.000 0.444 72 K N 0.669 120.813 120.400 -0.426 0.000 2.585 72 K HA -0.090 4.230 4.320 0.000 0.000 0.194 72 K C 1.770 178.144 176.600 -0.376 0.000 1.037 72 K CA 0.348 56.370 56.287 -0.442 0.000 0.964 72 K CB 0.064 32.141 32.500 -0.705 0.000 0.787 72 K HN 0.275 nan 8.250 nan 0.000 0.488 73 I N 1.153 121.531 120.570 -0.321 0.000 2.729 73 I HA -0.116 4.054 4.170 0.000 0.000 0.256 73 I C 1.322 177.330 176.117 -0.182 0.000 1.115 73 I CA 0.995 62.127 61.300 -0.280 0.000 1.446 73 I CB -0.359 37.494 38.000 -0.245 0.000 1.176 73 I HN 0.044 nan 8.210 nan 0.000 0.446 74 D N 1.626 121.939 120.400 -0.144 0.000 2.104 74 D HA -0.139 4.501 4.640 0.000 0.000 0.194 74 D C 2.142 178.381 176.300 -0.103 0.000 0.994 74 D CA 1.619 55.560 54.000 -0.098 0.000 0.830 74 D CB -0.089 40.663 40.800 -0.080 0.000 0.959 74 D HN 0.268 nan 8.370 nan 0.000 0.452 75 A N 0.271 123.015 122.820 -0.127 0.000 2.178 75 A HA -0.104 4.216 4.320 0.000 0.000 0.218 75 A C 2.171 179.690 177.584 -0.108 0.000 1.157 75 A CA 0.543 52.513 52.037 -0.111 0.000 0.689 75 A CB -0.757 18.169 19.000 -0.124 0.000 0.787 75 A HN 0.260 nan 8.150 nan 0.000 0.465 76 L N -1.355 119.792 121.223 -0.127 0.000 2.189 76 L HA -0.187 4.153 4.340 0.000 0.000 0.214 76 L C 2.106 178.929 176.870 -0.079 0.000 1.097 76 L CA 1.179 55.951 54.840 -0.113 0.000 0.764 76 L CB -0.494 41.488 42.059 -0.129 0.000 0.900 76 L HN 0.641 nan 8.230 nan 0.000 0.436 77 G N 0.171 108.931 108.800 -0.067 0.000 2.179 77 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 77 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 77 G C 0.228 175.105 174.900 -0.039 0.000 0.977 77 G CA 0.551 45.622 45.100 -0.048 0.000 0.641 77 G HN 0.545 nan 8.290 nan 0.000 0.533 78 R N -1.499 118.975 120.500 -0.043 0.000 2.728 78 R HA 0.615 4.955 4.340 0.000 0.000 0.274 78 R C -0.049 176.231 176.300 -0.033 0.000 1.030 78 R CA -0.483 55.599 56.100 -0.030 0.000 0.876 78 R CB -0.331 29.953 30.300 -0.027 0.000 1.259 78 R HN 0.563 nan 8.270 nan 0.000 0.468 79 T N 0.190 114.737 114.554 -0.012 0.000 2.908 79 T HA 0.191 4.541 4.350 0.000 0.000 0.301 79 T C -1.621 173.067 174.700 -0.020 0.000 1.019 79 T CA -0.899 61.205 62.100 0.007 0.000 1.152 79 T CB 0.171 69.061 68.868 0.036 0.000 0.966 79 T HN 0.423 nan 8.240 nan 0.000 0.540 80 P HA 0.295 nan 4.420 nan 0.000 0.272 80 P C -0.024 177.251 177.300 -0.043 0.000 1.223 80 P CA -0.509 62.523 63.100 -0.114 0.000 0.784 80 P CB 0.892 32.468 31.700 -0.206 0.000 0.923 81 V N -0.248 119.638 119.914 -0.048 0.000 3.166 81 V HA 0.278 4.398 4.120 0.000 0.000 0.317 81 V C 1.515 177.638 176.094 0.048 0.000 1.136 81 V CA -0.677 61.664 62.300 0.069 0.000 1.035 81 V CB 0.933 32.807 31.823 0.086 0.000 1.110 81 V HN 0.311 nan 8.190 nan 0.000 0.450 82 V N 1.695 121.756 119.914 0.246 0.000 2.568 82 V HA -0.088 4.032 4.120 0.000 0.000 0.253 82 V C 2.335 178.568 176.094 0.233 0.000 1.072 82 V CA 2.831 65.329 62.300 0.330 0.000 1.084 82 V CB -0.611 31.438 31.823 0.377 0.000 0.676 82 V HN 1.219 nan 8.190 nan 0.000 0.469 83 G N -0.906 107.963 108.800 0.114 0.000 2.448 83 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 83 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 83 G C 1.245 176.131 174.900 -0.024 0.000 1.127 83 G CA 0.873 46.005 45.100 0.054 0.000 0.766 83 G HN 0.581 nan 8.290 nan 0.000 0.552 84 D N -0.133 120.193 120.400 -0.124 0.000 2.178 84 D HA -0.086 4.554 4.640 0.000 0.000 0.202 84 D C 1.944 177.991 176.300 -0.422 0.000 0.974 84 D CA 0.742 54.559 54.000 -0.304 0.000 0.841 84 D CB -0.124 40.420 40.800 -0.426 0.000 0.953 84 D HN 0.415 nan 8.370 nan 0.000 0.478 85 Y N 1.354 121.574 120.300 -0.134 0.000 2.163 85 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 85 Y C 2.834 178.739 175.900 0.008 0.000 1.136 85 Y CA 1.084 59.146 58.100 -0.064 0.000 1.147 85 Y CB -0.801 37.640 38.460 -0.032 0.000 0.987 85 Y HN -0.107 nan 8.280 nan 0.000 0.509 86 T N 0.109 114.757 114.554 0.155 0.000 2.684 86 T HA -0.253 4.097 4.350 0.000 0.000 0.267 86 T C 1.987 176.723 174.700 0.060 0.000 1.036 86 T CA 1.918 64.084 62.100 0.112 0.000 1.148 86 T CB -0.286 68.644 68.868 0.103 0.000 0.863 86 T HN 0.350 nan 8.240 nan 0.000 0.436 87 R N 0.561 121.072 120.500 0.017 0.000 2.080 87 R HA -0.070 4.270 4.340 0.000 0.000 0.236 87 R C 2.008 178.327 176.300 0.032 0.000 1.137 87 R CA 1.592 57.697 56.100 0.007 0.000 0.943 87 R CB -0.638 29.644 30.300 -0.030 0.000 0.846 87 R HN 0.224 nan 8.270 nan 0.000 0.431 88 L N 0.810 122.035 121.223 0.002 0.000 2.275 88 L HA 0.109 4.449 4.340 0.000 0.000 0.215 88 L C 2.415 179.398 176.870 0.189 0.000 1.119 88 L CA 1.938 56.847 54.840 0.114 0.000 0.790 88 L CB -0.957 41.043 42.059 -0.097 0.000 0.919 88 L HN 0.530 nan 8.230 nan 0.000 0.443 89 G N -1.142 107.726 108.800 0.114 0.000 2.395 89 G HA2 -0.109 3.851 3.960 0.000 0.000 0.214 89 G HA3 -0.109 3.851 3.960 0.000 0.000 0.214 89 G C 1.760 176.675 174.900 0.024 0.000 1.177 89 G CA 0.659 45.810 45.100 0.084 0.000 0.794 89 G HN 0.427 nan 8.290 nan 0.000 0.532 90 A N 0.842 123.686 122.820 0.039 0.000 1.915 90 A HA -0.203 4.117 4.320 0.000 0.000 0.220 90 A C 2.136 179.731 177.584 0.019 0.000 1.198 90 A CA 2.296 54.349 52.037 0.028 0.000 0.647 90 A CB -0.642 18.380 19.000 0.037 0.000 0.825 90 A HN 0.458 nan 8.150 nan 0.000 0.456 91 E N -0.532 119.689 120.200 0.035 0.000 2.031 91 E HA -0.176 4.174 4.350 0.000 0.000 0.193 91 E C 1.983 178.530 176.600 -0.089 0.000 0.994 91 E CA 1.388 57.798 56.400 0.018 0.000 0.800 91 E CB -0.248 29.525 29.700 0.120 0.000 0.752 91 E HN 0.689 nan 8.360 nan 0.000 0.447 92 I N 0.502 120.979 120.570 -0.154 0.000 2.315 92 I HA -0.229 3.941 4.170 0.000 0.000 0.251 92 I C 2.408 178.448 176.117 -0.129 0.000 1.125 92 I CA 1.213 62.319 61.300 -0.324 0.000 1.392 92 I CB -0.438 37.273 38.000 -0.481 0.000 1.065 92 I HN 0.205 nan 8.210 nan 0.000 0.424 93 G N 0.398 109.166 108.800 -0.052 0.000 2.511 93 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 93 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 93 G C 1.769 176.752 174.900 0.139 0.000 1.133 93 G CA 0.113 45.260 45.100 0.079 0.000 0.792 93 G HN 0.211 nan 8.290 nan 0.000 0.539 94 R N -0.093 120.432 120.500 0.043 0.000 2.195 94 R HA 0.166 4.506 4.340 0.000 0.000 0.197 94 R C 0.740 177.027 176.300 -0.022 0.000 0.990 94 R CA -0.033 56.080 56.100 0.022 0.000 1.048 94 R CB 0.001 30.308 30.300 0.012 0.000 0.997 94 R HN 0.129 nan 8.270 nan 0.000 0.502 95 R N 1.863 122.330 120.500 -0.055 0.000 4.518 95 R HA 0.303 4.643 4.340 0.000 0.000 0.243 95 R C -0.375 175.862 176.300 -0.104 0.000 1.720 95 R CA -0.012 56.035 56.100 -0.087 0.000 1.526 95 R CB -0.646 29.580 30.300 -0.124 0.000 1.425 95 R HN 0.099 nan 8.270 nan 0.000 0.787 96 I N -1.808 118.694 120.570 -0.112 0.000 2.994 96 I HA 0.349 4.519 4.170 0.000 0.000 0.306 96 I C -0.506 175.486 176.117 -0.209 0.000 1.195 96 I CA -0.923 60.260 61.300 -0.196 0.000 1.001 96 I CB 2.360 40.144 38.000 -0.360 0.000 1.244 96 I HN -0.210 nan 8.210 nan 0.000 0.437 97 D N 3.738 123.989 120.400 -0.248 0.000 2.389 97 D HA 0.376 5.016 4.640 0.000 0.000 0.256 97 D C 0.594 176.696 176.300 -0.331 0.000 1.239 97 D CA -0.344 53.521 54.000 -0.225 0.000 0.925 97 D CB 1.473 42.196 40.800 -0.128 0.000 1.145 97 D HN 0.409 nan 8.370 nan 0.000 0.542 98 M N 0.894 120.181 119.600 -0.522 0.000 2.213 98 M HA -0.069 4.411 4.480 0.000 0.000 0.263 98 M C 2.068 177.819 176.300 -0.914 0.000 1.062 98 M CA 0.658 55.407 55.300 -0.918 0.000 1.105 98 M CB -0.906 30.986 32.600 -1.180 0.000 1.385 98 M HN 0.447 nan 8.290 nan 0.000 0.417 99 A N -0.400 122.148 122.820 -0.453 0.000 1.985 99 A HA -0.283 4.037 4.320 0.000 0.000 0.223 99 A C 2.123 179.696 177.584 -0.019 0.000 1.189 99 A CA 2.205 54.176 52.037 -0.109 0.000 0.658 99 A CB -1.337 17.777 19.000 0.191 0.000 0.820 99 A HN 0.599 nan 8.150 nan 0.000 0.464 100 Y N -1.739 118.473 120.300 -0.147 0.000 2.337 100 Y HA -0.016 4.534 4.550 0.000 0.000 0.293 100 Y C 1.912 177.768 175.900 -0.073 0.000 1.123 100 Y CA 1.485 59.548 58.100 -0.063 0.000 1.201 100 Y CB -0.335 38.085 38.460 -0.068 0.000 1.011 100 Y HN 0.308 nan 8.280 nan 0.000 0.545 101 F N -0.363 119.410 119.950 -0.294 0.000 2.039 101 F HA -0.226 4.301 4.527 -0.000 0.000 0.294 101 F C 1.918 177.542 175.800 -0.294 0.000 1.130 101 F CA 1.776 59.564 58.000 -0.353 0.000 1.189 101 F CB -0.938 37.754 39.000 -0.513 0.000 0.983 101 F HN 0.019 nan 8.300 nan 0.000 0.471 102 Y N 0.902 121.077 120.300 -0.207 0.000 2.139 102 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 102 Y C 2.390 178.102 175.900 -0.315 0.000 1.179 102 Y CA 1.384 59.144 58.100 -0.568 0.000 1.161 102 Y CB -1.580 35.925 38.460 -1.591 0.000 0.970 102 Y HN 0.165 nan 8.280 nan 0.000 0.511 103 D N -1.130 119.291 120.400 0.035 0.000 2.149 103 D HA -0.143 4.497 4.640 0.000 0.000 0.201 103 D C 2.052 178.356 176.300 0.008 0.000 0.972 103 D CA 0.859 54.940 54.000 0.135 0.000 0.835 103 D CB -0.769 40.118 40.800 0.145 0.000 0.966 103 D HN 0.333 nan 8.370 nan 0.000 0.476 104 F N 1.307 121.078 119.950 -0.299 0.000 2.234 104 F HA -0.035 4.492 4.527 0.000 0.000 0.299 104 F C 1.883 177.542 175.800 -0.235 0.000 1.087 104 F CA 0.884 58.697 58.000 -0.312 0.000 1.340 104 F CB -0.135 38.572 39.000 -0.488 0.000 1.031 104 F HN -0.129 nan 8.300 nan 0.000 0.500 105 L N 0.087 121.272 121.223 -0.063 0.000 2.027 105 L HA -0.194 4.146 4.340 0.000 0.000 0.206 105 L C 2.513 179.348 176.870 -0.058 0.000 1.074 105 L CA 1.716 56.509 54.840 -0.077 0.000 0.745 105 L CB -0.873 41.160 42.059 -0.042 0.000 0.898 105 L HN 0.062 nan 8.230 nan 0.000 0.433 106 K N 0.419 120.830 120.400 0.017 0.000 1.991 106 K HA -0.204 4.116 4.320 0.000 0.000 0.212 106 K C 1.787 178.387 176.600 0.001 0.000 1.049 106 K CA 1.988 58.324 56.287 0.082 0.000 0.932 106 K CB -0.039 32.611 32.500 0.249 0.000 0.717 106 K HN 0.227 nan 8.250 nan 0.000 0.441 107 D N 0.332 120.700 120.400 -0.054 0.000 2.117 107 D HA -0.116 4.524 4.640 0.000 0.000 0.198 107 D C 1.247 177.447 176.300 -0.167 0.000 0.982 107 D CA 1.035 54.978 54.000 -0.094 0.000 0.828 107 D CB -0.011 40.727 40.800 -0.104 0.000 0.967 107 D HN 0.136 nan 8.370 nan 0.000 0.464 108 K N 1.024 121.240 120.400 -0.307 0.000 2.546 108 K HA 0.001 4.321 4.320 0.000 0.000 0.198 108 K C -0.407 176.067 176.600 -0.211 0.000 1.028 108 K CA -0.102 55.974 56.287 -0.352 0.000 1.150 108 K CB -0.345 31.709 32.500 -0.744 0.000 0.876 108 K HN 0.157 nan 8.250 nan 0.000 0.508 109 N N 0.530 119.153 118.700 -0.128 0.000 2.701 109 N HA -0.215 4.525 4.740 0.000 0.000 0.257 109 N C 0.097 175.578 175.510 -0.047 0.000 0.969 109 N CA 0.606 53.620 53.050 -0.061 0.000 0.786 109 N CB -0.635 37.828 38.487 -0.039 0.000 0.917 109 N HN 0.127 nan 8.380 nan 0.000 0.541 110 M N -0.096 119.467 119.600 -0.062 0.000 2.685 110 M HA 0.300 4.780 4.480 0.000 0.000 0.355 110 M C -0.036 176.274 176.300 0.016 0.000 1.197 110 M CA -0.583 54.700 55.300 -0.028 0.000 0.947 110 M CB -0.008 32.555 32.600 -0.062 0.000 1.346 110 M HN 0.262 nan 8.290 nan 0.000 0.516 111 I N 3.964 124.552 120.570 0.030 0.000 2.752 111 I HA -0.014 4.156 4.170 0.000 0.000 0.289 111 I C -1.461 174.713 176.117 0.095 0.000 1.197 111 I CA -0.881 60.461 61.300 0.069 0.000 1.432 111 I CB 0.220 38.260 38.000 0.066 0.000 1.359 111 I HN 0.052 nan 8.210 nan 0.000 0.571 112 P HA 0.030 nan 4.420 nan 0.000 0.271 112 P C -0.773 176.619 177.300 0.154 0.000 1.216 112 P CA -0.500 62.693 63.100 0.155 0.000 0.776 112 P CB 0.622 32.454 31.700 0.220 0.000 0.881 113 K N 3.044 123.517 120.400 0.121 0.000 2.451 113 K HA -0.061 4.259 4.320 0.000 0.000 0.280 113 K C -0.956 175.741 176.600 0.162 0.000 1.020 113 K CA 0.104 56.462 56.287 0.119 0.000 1.008 113 K CB -0.644 31.901 32.500 0.074 0.000 0.917 113 K HN 0.298 nan 8.250 nan 0.000 0.478 114 Y N 5.849 126.154 120.300 0.008 0.000 2.674 114 Y HA 0.185 4.735 4.550 0.000 0.000 0.354 114 Y C -0.507 175.372 175.900 -0.035 0.000 1.089 114 Y CA -0.155 57.935 58.100 -0.017 0.000 1.444 114 Y CB -0.101 38.359 38.460 0.000 0.000 1.187 114 Y HN 0.524 nan 8.280 nan 0.000 0.523 115 L N 7.791 128.797 121.223 -0.362 0.000 2.332 115 L HA 0.387 4.727 4.340 0.000 0.000 0.269 115 L C -1.232 175.365 176.870 -0.456 0.000 1.016 115 L CA -2.227 52.430 54.840 -0.305 0.000 0.809 115 L CB 1.341 43.302 42.059 -0.164 0.000 1.280 115 L HN 0.331 nan 8.230 nan 0.000 0.447 116 P HA -0.293 nan 4.420 nan 0.000 0.212 116 P C 1.380 178.562 177.300 -0.196 0.000 1.174 116 P CA 1.492 64.472 63.100 -0.201 0.000 0.934 116 P CB -0.079 31.569 31.700 -0.087 0.000 0.791 117 Y N -0.317 119.837 120.300 -0.243 0.000 2.173 117 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 117 Y C 2.259 177.986 175.900 -0.288 0.000 1.192 117 Y CA 1.820 59.797 58.100 -0.205 0.000 1.176 117 Y CB -0.994 37.374 38.460 -0.153 0.000 0.969 117 Y HN -0.094 nan 8.280 nan 0.000 0.519 118 M N -0.712 118.538 119.600 -0.584 0.000 2.175 118 M HA -0.201 4.279 4.480 0.000 0.000 0.264 118 M C 2.142 178.196 176.300 -0.410 0.000 1.063 118 M CA 1.984 56.740 55.300 -0.906 0.000 1.119 118 M CB -0.288 31.669 32.600 -1.072 0.000 1.377 118 M HN 0.256 nan 8.290 nan 0.000 0.415 119 E N -0.014 119.950 120.200 -0.393 0.000 2.435 119 E HA -0.104 4.246 4.350 0.000 0.000 0.195 119 E C 1.663 178.205 176.600 -0.096 0.000 1.029 119 E CA 0.242 56.575 56.400 -0.111 0.000 0.865 119 E CB 0.366 30.036 29.700 -0.049 0.000 0.833 119 E HN 0.385 nan 8.360 nan 0.000 0.510 120 E N 0.775 120.871 120.200 -0.174 0.000 2.047 120 E HA -0.179 4.171 4.350 0.000 0.000 0.191 120 E C 2.081 178.597 176.600 -0.140 0.000 0.987 120 E CA 0.666 56.979 56.400 -0.144 0.000 0.799 120 E CB -0.049 29.549 29.700 -0.169 0.000 0.752 120 E HN 0.316 nan 8.360 nan 0.000 0.449 121 I N 2.079 122.527 120.570 -0.203 0.000 2.179 121 I HA -0.255 3.915 4.170 0.000 0.000 0.242 121 I C 1.875 178.012 176.117 0.035 0.000 1.088 121 I CA 1.159 62.414 61.300 -0.075 0.000 1.357 121 I CB -1.371 36.647 38.000 0.031 0.000 1.051 121 I HN 0.157 nan 8.210 nan 0.000 0.409 122 N N 0.226 118.981 118.700 0.091 0.000 2.289 122 N HA -0.158 4.582 4.740 0.000 0.000 0.184 122 N C 1.905 177.439 175.510 0.041 0.000 1.016 122 N CA 0.595 53.710 53.050 0.109 0.000 0.872 122 N CB -0.007 38.575 38.487 0.159 0.000 0.973 122 N HN 0.371 nan 8.380 nan 0.000 0.433 123 R N 0.748 121.256 120.500 0.014 0.000 2.075 123 R HA 0.048 4.388 4.340 0.000 0.000 0.232 123 R C 0.595 176.891 176.300 -0.007 0.000 1.126 123 R CA 0.556 56.654 56.100 -0.002 0.000 0.963 123 R CB -0.179 30.113 30.300 -0.012 0.000 0.858 123 R HN 0.231 nan 8.270 nan 0.000 0.435 124 M N 2.361 121.954 119.600 -0.012 0.000 2.290 124 M HA -0.021 4.459 4.480 0.000 0.000 0.356 124 M C 0.061 176.357 176.300 -0.006 0.000 1.448 124 M CA 0.364 55.657 55.300 -0.013 0.000 0.993 124 M CB 0.334 32.921 32.600 -0.021 0.000 1.934 124 M HN -0.204 nan 8.290 nan 0.000 0.461 125 R N 4.124 124.620 120.500 -0.007 0.000 2.585 125 R HA 0.026 4.366 4.340 0.000 0.000 0.275 125 R C -1.706 174.590 176.300 -0.007 0.000 1.018 125 R CA -1.764 54.334 56.100 -0.003 0.000 1.072 125 R CB -0.664 29.635 30.300 -0.003 0.000 0.953 125 R HN 0.441 nan 8.270 nan 0.000 0.419 126 P HA -0.335 nan 4.420 nan 0.000 0.222 126 P C 0.917 178.204 177.300 -0.021 0.000 1.147 126 P CA 2.856 65.951 63.100 -0.009 0.000 0.958 126 P CB 0.031 31.732 31.700 0.003 0.000 0.788 127 A N -0.958 121.857 122.820 -0.008 0.000 2.104 127 A HA -0.244 4.076 4.320 0.000 0.000 0.223 127 A C 1.299 178.872 177.584 -0.018 0.000 1.164 127 A CA 2.477 54.511 52.037 -0.005 0.000 0.659 127 A CB -1.208 17.795 19.000 0.006 0.000 0.808 127 A HN 0.272 nan 8.150 nan 0.000 0.465 128 D N -1.362 119.023 120.400 -0.025 0.000 2.433 128 D HA 0.218 4.858 4.640 0.000 0.000 0.211 128 D C 0.072 176.344 176.300 -0.047 0.000 1.114 128 D CA -0.219 53.764 54.000 -0.029 0.000 0.837 128 D CB -0.295 40.494 40.800 -0.018 0.000 0.984 128 D HN 0.112 nan 8.370 nan 0.000 0.505 129 V N 4.472 124.348 119.914 -0.064 0.000 2.475 129 V HA 0.029 4.149 4.120 0.000 0.000 0.292 129 V C -1.821 174.203 176.094 -0.117 0.000 1.003 129 V CA -0.738 61.514 62.300 -0.080 0.000 1.120 129 V CB -0.183 31.587 31.823 -0.088 0.000 0.937 129 V HN 0.074 nan 8.190 nan 0.000 0.476 130 P HA 0.074 nan 4.420 nan 0.000 0.259 130 P C -0.500 176.700 177.300 -0.168 0.000 1.211 130 P CA 0.337 63.387 63.100 -0.084 0.000 0.810 130 P CB 0.461 32.153 31.700 -0.012 0.000 0.815 131 V N 1.536 121.277 119.914 -0.288 0.000 2.417 131 V HA 0.534 4.654 4.120 0.000 0.000 0.291 131 V C -0.021 175.885 176.094 -0.314 0.000 1.024 131 V CA -1.023 60.995 62.300 -0.470 0.000 0.861 131 V CB 2.241 33.339 31.823 -1.209 0.000 0.985 131 V HN 0.194 nan 8.190 nan 0.000 0.436 132 K N 3.663 123.951 120.400 -0.185 0.000 2.183 132 K HA 0.416 4.736 4.320 0.000 0.000 0.274 132 K C -1.262 175.304 176.600 -0.056 0.000 1.009 132 K CA -0.572 55.694 56.287 -0.034 0.000 0.888 132 K CB 1.153 33.664 32.500 0.018 0.000 1.078 132 K HN 0.808 nan 8.250 nan 0.000 0.459 133 Y N 2.344 122.760 120.300 0.194 0.000 2.436 133 Y HA 0.277 4.827 4.550 -0.000 0.000 0.336 133 Y C 1.081 177.009 175.900 0.047 0.000 1.049 133 Y CA 0.348 58.559 58.100 0.185 0.000 1.294 133 Y CB 0.900 39.481 38.460 0.200 0.000 1.179 133 Y HN 0.526 nan 8.280 nan 0.000 0.520 134 M N 0.000 119.686 119.600 0.143 0.000 2.572 134 M HA 0.000 4.480 4.480 0.000 0.000 0.227 134 M CA 0.000 55.330 55.300 0.050 0.000 0.988 134 M CB 0.000 32.609 32.600 0.015 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411