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 1jgs_1_A DATA FIRST_RESID 7 DATA SEQUENCE LFNEIIPLGR LIHMVNQKKD RLLNEYLSPL DITAAQFKVL CSIRCAACIT DATA SEQUENCE PVELKKVLSV DLGALTRMLD RLVCKGWVER LPNPNDKRGV LVKLTTGGAA DATA SEQUENCE ICEQCHQLVG QDLHQELTKN LTADEVATLE YLLKKVLP 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.009 0.000 1.165 7 L CA 0.000 54.876 54.840 0.061 0.000 0.813 7 L CB 0.000 42.116 42.059 0.095 0.000 0.961 8 F N 0.886 120.838 119.950 0.005 0.000 2.692 8 F HA 0.343 4.870 4.527 -0.001 0.000 0.303 8 F C 1.248 177.051 175.800 0.005 0.000 1.114 8 F CA 0.435 58.438 58.000 0.005 0.000 1.361 8 F CB -0.304 38.699 39.000 0.005 0.000 1.063 8 F HN 0.170 nan 8.300 nan 0.000 0.550 9 N N -0.613 118.171 118.700 0.139 0.000 2.200 9 N HA 0.056 4.795 4.740 -0.001 0.000 0.224 9 N C -0.209 175.326 175.510 0.041 0.000 1.179 9 N CA 0.039 53.139 53.050 0.084 0.000 0.877 9 N CB 0.672 39.205 38.487 0.075 0.000 1.072 9 N HN 0.001 nan 8.380 nan 0.000 0.519 10 E N 1.029 121.240 120.200 0.018 0.000 2.248 10 E HA 0.386 4.735 4.350 -0.001 0.000 0.267 10 E C -1.000 175.585 176.600 -0.024 0.000 0.877 10 E CA -0.521 55.877 56.400 -0.003 0.000 0.759 10 E CB 1.706 31.401 29.700 -0.008 0.000 1.182 10 E HN 0.067 nan 8.360 nan 0.000 0.418 11 I N 5.341 125.901 120.570 -0.017 0.000 2.243 11 I HA 0.245 4.414 4.170 -0.001 0.000 0.297 11 I C -0.226 175.874 176.117 -0.028 0.000 1.161 11 I CA -0.120 61.166 61.300 -0.023 0.000 1.298 11 I CB -0.096 37.897 38.000 -0.012 0.000 1.475 11 I HN 0.343 nan 8.210 nan 0.000 0.561 12 I N 8.225 128.769 120.570 -0.044 0.000 2.342 12 I HA 0.258 4.427 4.170 -0.001 0.000 0.291 12 I C -1.657 174.439 176.117 -0.036 0.000 1.010 12 I CA -1.837 59.440 61.300 -0.039 0.000 1.308 12 I CB 0.737 38.705 38.000 -0.053 0.000 1.400 12 I HN 0.322 nan 8.210 nan 0.000 0.488 13 P HA -0.010 nan 4.420 nan 0.000 0.271 13 P C 0.708 177.997 177.300 -0.020 0.000 1.216 13 P CA -0.434 62.654 63.100 -0.021 0.000 0.776 13 P CB 1.352 33.042 31.700 -0.017 0.000 0.881 14 L N 4.338 125.549 121.223 -0.020 0.000 2.010 14 L HA -0.223 4.116 4.340 -0.001 0.000 0.219 14 L C 2.508 179.374 176.870 -0.007 0.000 1.077 14 L CA 3.027 57.857 54.840 -0.017 0.000 0.773 14 L CB -1.723 40.327 42.059 -0.016 0.000 0.892 14 L HN 0.639 nan 8.230 nan 0.000 0.436 15 G N -1.054 107.742 108.800 -0.008 0.000 2.574 15 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.220 15 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.220 15 G C 1.766 176.679 174.900 0.021 0.000 1.173 15 G CA 1.227 46.325 45.100 -0.003 0.000 0.772 15 G HN 0.477 nan 8.290 nan 0.000 0.585 16 R N -0.371 120.139 120.500 0.017 0.000 2.092 16 R HA 0.133 4.473 4.340 -0.001 0.000 0.231 16 R C 2.725 179.072 176.300 0.077 0.000 1.119 16 R CA 0.768 56.903 56.100 0.058 0.000 0.970 16 R CB -0.378 29.940 30.300 0.030 0.000 0.864 16 R HN 0.347 nan 8.270 nan 0.000 0.440 17 L N 0.352 121.588 121.223 0.022 0.000 2.046 17 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 17 L C 2.331 179.206 176.870 0.008 0.000 1.077 17 L CA 1.308 56.145 54.840 -0.004 0.000 0.747 17 L CB -0.379 41.659 42.059 -0.036 0.000 0.896 17 L HN 0.202 nan 8.230 nan 0.000 0.432 18 I N -0.940 119.644 120.570 0.023 0.000 2.264 18 I HA -0.342 3.827 4.170 -0.001 0.000 0.248 18 I C 2.601 178.752 176.117 0.056 0.000 1.111 18 I CA 1.235 62.550 61.300 0.026 0.000 1.382 18 I CB -0.410 37.605 38.000 0.025 0.000 1.060 18 I HN 0.337 nan 8.210 nan 0.000 0.418 19 H N 1.413 120.470 119.070 -0.022 0.000 2.253 19 H HA -0.184 4.372 4.556 -0.001 0.000 0.299 19 H C 2.302 177.618 175.328 -0.019 0.000 1.064 19 H CA 2.088 58.125 56.048 -0.019 0.000 1.264 19 H CB -0.307 29.444 29.762 -0.018 0.000 1.371 19 H HN 0.069 nan 8.280 nan 0.000 0.493 20 M N -0.556 118.971 119.600 -0.121 0.000 2.146 20 M HA -0.227 4.253 4.480 -0.001 0.000 0.256 20 M C 2.349 178.565 176.300 -0.141 0.000 1.075 20 M CA 1.833 57.026 55.300 -0.179 0.000 1.082 20 M CB -0.213 32.347 32.600 -0.065 0.000 1.355 20 M HN 0.196 nan 8.290 nan 0.000 0.402 21 V N -0.000 119.865 119.914 -0.082 0.000 2.453 21 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 21 V C 1.910 177.967 176.094 -0.063 0.000 1.048 21 V CA 1.990 64.254 62.300 -0.059 0.000 1.049 21 V CB -0.891 30.912 31.823 -0.034 0.000 0.672 21 V HN 0.500 nan 8.190 nan 0.000 0.457 22 N N 0.059 118.718 118.700 -0.068 0.000 2.142 22 N HA -0.202 4.537 4.740 -0.001 0.000 0.186 22 N C 1.843 177.301 175.510 -0.086 0.000 1.023 22 N CA 1.577 54.595 53.050 -0.052 0.000 0.852 22 N CB -0.122 38.352 38.487 -0.021 0.000 0.998 22 N HN 0.509 nan 8.380 nan 0.000 0.424 23 Q N 1.020 120.719 119.800 -0.169 0.000 1.985 23 Q HA -0.239 4.100 4.340 -0.001 0.000 0.207 23 Q C 1.992 177.924 176.000 -0.113 0.000 0.996 23 Q CA 2.111 57.804 55.803 -0.184 0.000 0.851 23 Q CB -0.271 28.290 28.738 -0.295 0.000 0.921 23 Q HN 0.288 nan 8.270 nan 0.000 0.418 24 K N 0.125 120.463 120.400 -0.103 0.000 2.034 24 K HA -0.288 4.031 4.320 -0.001 0.000 0.214 24 K C 2.187 178.748 176.600 -0.066 0.000 1.051 24 K CA 1.864 58.106 56.287 -0.075 0.000 0.931 24 K CB -0.288 32.179 32.500 -0.055 0.000 0.715 24 K HN 0.074 nan 8.250 nan 0.000 0.446 25 K N 0.737 121.108 120.400 -0.048 0.000 2.074 25 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 25 K C 1.441 178.022 176.600 -0.031 0.000 1.048 25 K CA 2.120 58.392 56.287 -0.023 0.000 0.926 25 K CB -0.214 32.281 32.500 -0.008 0.000 0.713 25 K HN 0.273 nan 8.250 nan 0.000 0.444 26 D N 0.007 120.383 120.400 -0.040 0.000 2.149 26 D HA -0.125 4.515 4.640 -0.001 0.000 0.201 26 D C 2.049 178.308 176.300 -0.069 0.000 0.972 26 D CA 0.662 54.643 54.000 -0.032 0.000 0.835 26 D CB -0.148 40.639 40.800 -0.022 0.000 0.966 26 D HN 0.296 nan 8.370 nan 0.000 0.476 27 R N 0.748 121.194 120.500 -0.090 0.000 2.105 27 R HA -0.096 4.243 4.340 -0.001 0.000 0.239 27 R C 2.327 178.505 176.300 -0.203 0.000 1.135 27 R CA 0.861 56.892 56.100 -0.115 0.000 0.967 27 R CB -0.241 30.000 30.300 -0.099 0.000 0.861 27 R HN 0.172 nan 8.270 nan 0.000 0.442 28 L N 0.508 121.576 121.223 -0.259 0.000 2.056 28 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 28 L C 2.486 178.866 176.870 -0.816 0.000 1.078 28 L CA 0.515 55.013 54.840 -0.569 0.000 0.749 28 L CB -0.560 41.264 42.059 -0.392 0.000 0.901 28 L HN 0.261 nan 8.230 nan 0.000 0.433 29 L N 0.665 121.701 121.223 -0.312 0.000 1.970 29 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 29 L C 2.040 178.847 176.870 -0.105 0.000 1.071 29 L CA 2.081 56.872 54.840 -0.081 0.000 0.751 29 L CB -0.812 41.277 42.059 0.050 0.000 0.889 29 L HN 0.212 nan 8.230 nan 0.000 0.432 30 N N -0.419 118.220 118.700 -0.101 0.000 2.094 30 N HA -0.223 4.516 4.740 -0.001 0.000 0.191 30 N C 1.725 177.176 175.510 -0.098 0.000 1.023 30 N CA 1.829 54.840 53.050 -0.065 0.000 0.857 30 N CB -0.183 38.272 38.487 -0.053 0.000 1.013 30 N HN 0.505 nan 8.380 nan 0.000 0.426 31 E N -0.575 119.501 120.200 -0.208 0.000 2.153 31 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 31 E C 1.307 177.855 176.600 -0.087 0.000 0.988 31 E CA 0.930 57.215 56.400 -0.193 0.000 0.811 31 E CB -0.106 29.419 29.700 -0.292 0.000 0.746 31 E HN 0.630 nan 8.360 nan 0.000 0.466 32 Y N -0.080 120.200 120.300 -0.033 0.000 2.395 32 Y HA -0.027 4.522 4.550 -0.001 0.000 0.293 32 Y C 1.999 177.856 175.900 -0.071 0.000 1.123 32 Y CA 0.055 58.124 58.100 -0.052 0.000 1.227 32 Y CB 0.211 38.631 38.460 -0.066 0.000 1.012 32 Y HN -0.005 nan 8.280 nan 0.000 0.552 33 L N -1.263 119.999 121.223 0.065 0.000 2.567 33 L HA -0.001 4.338 4.340 -0.001 0.000 0.225 33 L C 2.393 179.270 176.870 0.013 0.000 1.119 33 L CA 0.130 54.971 54.840 0.000 0.000 0.871 33 L CB -0.247 41.793 42.059 -0.033 0.000 1.036 33 L HN 0.115 nan 8.230 nan 0.000 0.459 34 S N 1.505 117.215 115.700 0.016 0.000 2.374 34 S HA -0.106 4.363 4.470 -0.001 0.000 0.227 34 S C -0.180 174.432 174.600 0.020 0.000 1.037 34 S CA 1.626 59.835 58.200 0.014 0.000 1.024 34 S CB -0.591 62.612 63.200 0.005 0.000 0.861 34 S HN 0.303 nan 8.310 nan 0.000 0.456 35 P HA 0.245 nan 4.420 nan 0.000 0.240 35 P C -0.241 177.073 177.300 0.022 0.000 1.190 35 P CA 0.280 63.393 63.100 0.020 0.000 0.781 35 P CB 0.047 31.759 31.700 0.019 0.000 0.931 36 L N -0.114 121.122 121.223 0.021 0.000 2.379 36 L HA 0.286 4.625 4.340 -0.001 0.000 0.269 36 L C 0.650 177.557 176.870 0.062 0.000 1.084 36 L CA -0.732 54.125 54.840 0.029 0.000 0.802 36 L CB 0.445 42.502 42.059 -0.003 0.000 1.175 36 L HN -0.271 nan 8.230 nan 0.000 0.448 37 D N 2.952 123.410 120.400 0.097 0.000 2.767 37 D HA 0.350 4.990 4.640 -0.001 0.000 0.231 37 D C -0.692 175.744 176.300 0.227 0.000 1.105 37 D CA 0.425 54.503 54.000 0.130 0.000 1.024 37 D CB -0.264 40.611 40.800 0.126 0.000 1.123 37 D HN 0.370 nan 8.370 nan 0.000 0.470 38 I N -0.048 120.634 120.570 0.186 0.000 2.800 38 I HA 0.220 4.389 4.170 -0.001 0.000 0.294 38 I C -0.918 175.292 176.117 0.155 0.000 1.538 38 I CA -0.494 60.960 61.300 0.256 0.000 1.010 38 I CB 1.944 40.109 38.000 0.275 0.000 1.381 38 I HN 0.022 nan 8.210 nan 0.000 0.462 39 T N 3.028 117.686 114.554 0.173 0.000 2.943 39 T HA 0.643 4.992 4.350 -0.001 0.000 0.284 39 T C 1.068 175.864 174.700 0.160 0.000 1.015 39 T CA 0.041 62.218 62.100 0.129 0.000 1.042 39 T CB 1.853 70.785 68.868 0.106 0.000 1.055 39 T HN 0.773 nan 8.240 nan 0.000 0.500 40 A N 1.811 124.710 122.820 0.131 0.000 1.892 40 A HA 0.056 4.375 4.320 -0.001 0.000 0.218 40 A C 2.625 180.322 177.584 0.187 0.000 1.188 40 A CA 2.281 54.422 52.037 0.173 0.000 0.631 40 A CB -1.595 17.471 19.000 0.109 0.000 0.822 40 A HN 1.345 nan 8.150 nan 0.000 0.447 41 A N -1.024 121.873 122.820 0.128 0.000 1.902 41 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 41 A C 2.130 179.792 177.584 0.129 0.000 1.181 41 A CA 1.773 53.872 52.037 0.104 0.000 0.623 41 A CB -0.608 18.437 19.000 0.076 0.000 0.818 41 A HN 0.674 nan 8.150 nan 0.000 0.443 42 Q N -1.939 117.966 119.800 0.176 0.000 2.084 42 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 42 Q C 1.931 178.084 176.000 0.256 0.000 0.978 42 Q CA 1.572 57.511 55.803 0.227 0.000 0.844 42 Q CB -0.308 28.618 28.738 0.312 0.000 0.898 42 Q HN 0.723 nan 8.270 nan 0.000 0.426 43 F N 1.806 121.806 119.950 0.085 0.000 2.102 43 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 43 F C 1.740 177.565 175.800 0.042 0.000 1.105 43 F CA 1.515 59.539 58.000 0.040 0.000 1.239 43 F CB -0.074 38.941 39.000 0.026 0.000 0.991 43 F HN -0.130 nan 8.300 nan 0.000 0.474 44 K N -0.213 120.145 120.400 -0.071 0.000 2.026 44 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 44 K C 2.050 178.580 176.600 -0.116 0.000 1.048 44 K CA 1.715 57.898 56.287 -0.173 0.000 0.929 44 K CB -0.741 31.733 32.500 -0.044 0.000 0.713 44 K HN 0.175 nan 8.250 nan 0.000 0.439 45 V N 2.006 121.909 119.914 -0.018 0.000 2.392 45 V HA -0.236 3.883 4.120 -0.001 0.000 0.249 45 V C 2.183 178.274 176.094 -0.006 0.000 1.059 45 V CA 1.580 63.883 62.300 0.006 0.000 1.051 45 V CB -0.424 31.431 31.823 0.054 0.000 0.658 45 V HN 0.292 nan 8.190 nan 0.000 0.455 46 L N -1.133 120.086 121.223 -0.006 0.000 2.072 46 L HA -0.173 4.166 4.340 -0.001 0.000 0.205 46 L C 2.615 179.433 176.870 -0.086 0.000 1.079 46 L CA 1.470 56.304 54.840 -0.009 0.000 0.752 46 L CB -0.679 41.398 42.059 0.029 0.000 0.906 46 L HN 0.386 nan 8.230 nan 0.000 0.436 47 C N -0.854 118.319 119.300 -0.212 0.000 2.425 47 C HA -0.122 4.337 4.460 -0.001 0.000 0.277 47 C C 3.089 178.009 174.990 -0.117 0.000 1.280 47 C CA 0.962 59.854 59.018 -0.210 0.000 1.744 47 C CB -0.680 26.838 27.740 -0.369 0.000 1.989 47 C HN 0.489 nan 8.230 nan 0.000 0.491 48 S N 0.878 116.519 115.700 -0.099 0.000 2.387 48 S HA -0.001 4.469 4.470 -0.001 0.000 0.226 48 S C 1.654 176.233 174.600 -0.035 0.000 1.026 48 S CA 1.120 59.286 58.200 -0.057 0.000 0.972 48 S CB -0.271 62.903 63.200 -0.044 0.000 0.814 48 S HN 0.581 nan 8.310 nan 0.000 0.477 49 I N 1.229 121.783 120.570 -0.026 0.000 2.286 49 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 49 I C 2.688 178.796 176.117 -0.015 0.000 1.104 49 I CA 0.890 62.185 61.300 -0.009 0.000 1.397 49 I CB -0.320 37.685 38.000 0.010 0.000 1.072 49 I HN 0.233 nan 8.210 nan 0.000 0.417 50 R N 0.899 121.383 120.500 -0.027 0.000 2.113 50 R HA -0.247 4.092 4.340 -0.001 0.000 0.231 50 R C 2.563 178.842 176.300 -0.034 0.000 1.129 50 R CA 2.765 58.845 56.100 -0.033 0.000 0.915 50 R CB -0.717 29.551 30.300 -0.052 0.000 0.837 50 R HN 0.353 nan 8.270 nan 0.000 0.430 51 C N 0.308 119.583 119.300 -0.042 0.000 2.385 51 C HA -0.184 4.275 4.460 -0.001 0.000 0.275 51 C C 2.856 177.831 174.990 -0.024 0.000 1.199 51 C CA 1.087 60.084 59.018 -0.035 0.000 1.782 51 C CB -1.319 26.401 27.740 -0.034 0.000 2.068 51 C HN 0.756 nan 8.230 nan 0.000 0.471 52 A N -0.921 121.887 122.820 -0.020 0.000 2.208 52 A HA 0.427 4.746 4.320 -0.001 0.000 0.209 52 A C 1.856 179.434 177.584 -0.010 0.000 1.161 52 A CA 1.896 53.925 52.037 -0.013 0.000 0.782 52 A CB -0.479 18.514 19.000 -0.011 0.000 0.816 52 A HN 1.355 nan 8.150 nan 0.000 0.477 53 A N -2.641 120.172 122.820 -0.012 0.000 1.344 53 A HA -0.292 4.027 4.320 -0.001 0.000 0.222 53 A C 0.698 178.281 177.584 -0.002 0.000 0.391 53 A CA 1.342 53.374 52.037 -0.008 0.000 1.096 53 A CB -2.137 16.859 19.000 -0.007 0.000 1.468 53 A HN 1.148 nan 8.150 nan 0.000 0.722 54 C N -0.865 118.435 119.300 -0.001 0.000 2.608 54 C HA 0.811 5.270 4.460 -0.001 0.000 0.325 54 C C -0.230 174.761 174.990 0.002 0.000 1.147 54 C CA 0.183 59.202 59.018 0.003 0.000 1.359 54 C CB 1.229 28.971 27.740 0.004 0.000 1.912 54 C HN 0.984 nan 8.230 nan 0.000 0.466 55 I N 2.420 122.993 120.570 0.004 0.000 2.827 55 I HA 0.533 4.702 4.170 -0.001 0.000 0.298 55 I C 0.114 176.235 176.117 0.006 0.000 1.235 55 I CA 0.086 61.387 61.300 0.003 0.000 1.021 55 I CB 2.599 40.599 38.000 0.001 0.000 1.259 55 I HN 0.808 nan 8.210 nan 0.000 0.427 56 T N 2.697 117.254 114.554 0.004 0.000 2.899 56 T HA 0.370 4.719 4.350 -0.001 0.000 0.295 56 T C -2.177 172.527 174.700 0.006 0.000 1.033 56 T CA -1.224 60.879 62.100 0.005 0.000 1.084 56 T CB 1.193 70.063 68.868 0.004 0.000 0.979 56 T HN 0.390 nan 8.240 nan 0.000 0.532 57 P HA -0.070 nan 4.420 nan 0.000 0.215 57 P C 1.737 179.041 177.300 0.007 0.000 1.153 57 P CA 0.474 63.579 63.100 0.009 0.000 0.853 57 P CB -0.112 31.594 31.700 0.009 0.000 0.788 58 V N 0.008 119.925 119.914 0.005 0.000 2.343 58 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 58 V C 2.515 178.610 176.094 0.003 0.000 1.051 58 V CA 2.103 64.406 62.300 0.004 0.000 1.036 58 V CB -1.192 30.632 31.823 0.003 0.000 0.654 58 V HN 0.131 nan 8.190 nan 0.000 0.451 59 E N 0.380 120.582 120.200 0.002 0.000 2.077 59 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 59 E C 1.946 178.546 176.600 0.001 0.000 0.989 59 E CA 1.293 57.694 56.400 0.001 0.000 0.800 59 E CB -0.398 29.303 29.700 0.000 0.000 0.746 59 E HN 0.416 nan 8.360 nan 0.000 0.452 60 L N 1.154 122.378 121.223 0.002 0.000 2.083 60 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 60 L C 2.189 179.061 176.870 0.003 0.000 1.083 60 L CA 1.912 56.754 54.840 0.002 0.000 0.752 60 L CB -0.573 41.489 42.059 0.006 0.000 0.899 60 L HN 0.088 nan 8.230 nan 0.000 0.433 61 K N -0.205 120.198 120.400 0.004 0.000 2.057 61 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 61 K C 2.053 178.655 176.600 0.003 0.000 1.049 61 K CA 1.650 57.940 56.287 0.005 0.000 0.931 61 K CB -0.015 32.488 32.500 0.005 0.000 0.714 61 K HN 0.404 nan 8.250 nan 0.000 0.440 62 K N 0.200 120.601 120.400 0.001 0.000 2.062 62 K HA -0.054 4.265 4.320 -0.001 0.000 0.205 62 K C 2.063 178.662 176.600 -0.001 0.000 1.051 62 K CA 1.150 57.437 56.287 -0.000 0.000 0.941 62 K CB 0.012 32.511 32.500 -0.001 0.000 0.719 62 K HN -0.028 nan 8.250 nan 0.000 0.440 63 V N 1.791 121.703 119.914 -0.002 0.000 2.515 63 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 63 V C 2.037 178.128 176.094 -0.005 0.000 1.058 63 V CA 1.522 63.819 62.300 -0.005 0.000 1.064 63 V CB -0.369 31.450 31.823 -0.007 0.000 0.675 63 V HN 0.264 nan 8.190 nan 0.000 0.461 64 L N -0.681 120.540 121.223 -0.002 0.000 2.446 64 L HA 0.159 4.498 4.340 -0.001 0.000 0.219 64 L C 0.968 177.840 176.870 0.003 0.000 1.116 64 L CA 0.223 55.063 54.840 -0.000 0.000 0.844 64 L CB -0.085 41.976 42.059 0.003 0.000 0.970 64 L HN 0.336 nan 8.230 nan 0.000 0.457 65 S N 0.130 115.832 115.700 0.003 0.000 3.625 65 S HA -0.092 4.377 4.470 -0.001 0.000 0.426 65 S C -0.317 174.287 174.600 0.007 0.000 0.884 65 S CA 0.020 58.222 58.200 0.004 0.000 1.322 65 S CB -1.129 62.073 63.200 0.004 0.000 0.905 65 S HN 0.152 nan 8.310 nan 0.000 0.586 66 V N 0.888 120.806 119.914 0.007 0.000 3.159 66 V HA 0.508 4.627 4.120 -0.001 0.000 0.308 66 V C 0.009 176.108 176.094 0.008 0.000 1.190 66 V CA -1.114 61.191 62.300 0.009 0.000 1.037 66 V CB 2.129 33.960 31.823 0.012 0.000 1.060 66 V HN 0.554 nan 8.190 nan 0.000 0.437 67 D N 0.816 121.221 120.400 0.009 0.000 2.424 67 D HA 0.085 4.724 4.640 -0.001 0.000 0.244 67 D C 0.734 177.039 176.300 0.008 0.000 1.134 67 D CA 0.004 54.009 54.000 0.008 0.000 0.881 67 D CB 1.316 42.121 40.800 0.008 0.000 1.191 67 D HN 0.411 nan 8.370 nan 0.000 0.445 68 L N 4.541 125.768 121.223 0.006 0.000 2.046 68 L HA 0.055 4.395 4.340 -0.001 0.000 0.208 68 L C 2.174 179.048 176.870 0.007 0.000 1.077 68 L CA 2.370 57.214 54.840 0.007 0.000 0.747 68 L CB -0.891 41.171 42.059 0.005 0.000 0.896 68 L HN 0.674 nan 8.230 nan 0.000 0.432 69 G N -1.103 107.701 108.800 0.006 0.000 2.440 69 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 69 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 69 G C 1.555 176.459 174.900 0.008 0.000 1.154 69 G CA 0.802 45.906 45.100 0.006 0.000 0.767 69 G HN 0.620 nan 8.290 nan 0.000 0.552 70 A N -0.189 122.637 122.820 0.010 0.000 2.066 70 A HA 0.248 4.567 4.320 -0.001 0.000 0.218 70 A C 2.271 179.864 177.584 0.015 0.000 1.157 70 A CA 1.346 53.390 52.037 0.012 0.000 0.670 70 A CB -0.220 18.789 19.000 0.014 0.000 0.804 70 A HN 0.390 nan 8.150 nan 0.000 0.453 71 L N -0.379 120.852 121.223 0.015 0.000 2.044 71 L HA -0.053 4.286 4.340 -0.001 0.000 0.205 71 L C 2.473 179.353 176.870 0.016 0.000 1.075 71 L CA 2.650 57.501 54.840 0.017 0.000 0.747 71 L CB -0.915 41.153 42.059 0.015 0.000 0.903 71 L HN 0.347 nan 8.230 nan 0.000 0.435 72 T N -0.215 114.346 114.554 0.012 0.000 2.684 72 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 72 T C 1.991 176.696 174.700 0.008 0.000 1.036 72 T CA 1.754 63.860 62.100 0.009 0.000 1.148 72 T CB -0.288 68.584 68.868 0.006 0.000 0.863 72 T HN 0.342 nan 8.240 nan 0.000 0.436 73 R N 0.246 120.751 120.500 0.007 0.000 2.075 73 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 73 R C 2.511 178.815 176.300 0.006 0.000 1.126 73 R CA 1.435 57.537 56.100 0.004 0.000 0.963 73 R CB -0.466 29.836 30.300 0.004 0.000 0.858 73 R HN 0.327 nan 8.270 nan 0.000 0.435 74 M N 1.189 120.798 119.600 0.015 0.000 2.080 74 M HA -0.135 4.344 4.480 -0.001 0.000 0.260 74 M C 1.887 178.204 176.300 0.028 0.000 1.068 74 M CA 1.730 57.046 55.300 0.026 0.000 1.109 74 M CB -0.346 32.276 32.600 0.037 0.000 1.342 74 M HN 0.073 nan 8.290 nan 0.000 0.405 75 L N -0.286 120.952 121.223 0.026 0.000 2.083 75 L HA -0.225 4.114 4.340 -0.001 0.000 0.209 75 L C 2.040 178.918 176.870 0.013 0.000 1.083 75 L CA 1.269 56.125 54.840 0.028 0.000 0.752 75 L CB -1.053 41.020 42.059 0.024 0.000 0.899 75 L HN 0.302 nan 8.230 nan 0.000 0.433 76 D N -0.371 120.030 120.400 0.001 0.000 2.117 76 D HA -0.183 4.456 4.640 -0.001 0.000 0.198 76 D C 2.238 178.519 176.300 -0.032 0.000 0.982 76 D CA 0.871 54.864 54.000 -0.013 0.000 0.828 76 D CB -0.054 40.739 40.800 -0.012 0.000 0.967 76 D HN 0.038 nan 8.370 nan 0.000 0.464 77 R N 0.802 121.283 120.500 -0.033 0.000 2.081 77 R HA -0.013 4.326 4.340 -0.001 0.000 0.235 77 R C 2.228 178.461 176.300 -0.111 0.000 1.131 77 R CA 0.996 57.056 56.100 -0.067 0.000 0.960 77 R CB -0.856 29.416 30.300 -0.047 0.000 0.856 77 R HN 0.199 nan 8.270 nan 0.000 0.436 78 L N -0.428 120.764 121.223 -0.051 0.000 2.131 78 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 78 L C 2.245 179.073 176.870 -0.072 0.000 1.092 78 L CA 0.914 55.731 54.840 -0.037 0.000 0.759 78 L CB -0.361 41.767 42.059 0.114 0.000 0.903 78 L HN 0.039 nan 8.230 nan 0.000 0.435 79 V N -1.275 118.614 119.914 -0.041 0.000 2.358 79 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 79 V C 2.541 178.581 176.094 -0.089 0.000 1.047 79 V CA 1.633 63.911 62.300 -0.036 0.000 1.035 79 V CB -0.425 31.389 31.823 -0.016 0.000 0.658 79 V HN 0.546 nan 8.190 nan 0.000 0.452 80 C N -0.114 119.117 119.300 -0.115 0.000 2.411 80 C HA -0.149 4.310 4.460 -0.001 0.000 0.279 80 C C 2.563 177.420 174.990 -0.222 0.000 1.288 80 C CA 1.008 59.944 59.018 -0.136 0.000 1.764 80 C CB -1.050 26.615 27.740 -0.124 0.000 1.974 80 C HN 0.518 nan 8.230 nan 0.000 0.498 81 K N -0.165 120.007 120.400 -0.380 0.000 2.487 81 K HA 0.159 4.478 4.320 -0.001 0.000 0.192 81 K C 1.406 177.666 176.600 -0.566 0.000 1.027 81 K CA 0.707 56.590 56.287 -0.674 0.000 1.054 81 K CB -0.068 31.593 32.500 -1.398 0.000 0.824 81 K HN 0.522 nan 8.250 nan 0.000 0.510 82 G N 0.808 109.456 108.800 -0.254 0.000 2.160 82 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.251 82 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.251 82 G C 0.200 175.204 174.900 0.175 0.000 1.008 82 G CA 0.119 45.199 45.100 -0.034 0.000 0.724 82 G HN 0.304 nan 8.290 nan 0.000 0.514 83 W N -0.894 120.420 121.300 0.023 0.000 2.996 83 W HA 0.565 5.223 4.660 -0.002 0.000 0.270 83 W C 0.781 177.315 176.519 0.025 0.000 1.280 83 W CA -0.160 57.202 57.345 0.029 0.000 1.549 83 W CB 0.085 29.569 29.460 0.040 0.000 1.079 83 W HN 0.195 nan 8.180 nan 0.000 0.629 84 V N 0.978 121.021 119.914 0.215 0.000 2.962 84 V HA 0.405 4.524 4.120 -0.001 0.000 0.313 84 V C -0.328 175.813 176.094 0.078 0.000 1.099 84 V CA -1.099 61.280 62.300 0.132 0.000 0.971 84 V CB 2.843 34.737 31.823 0.119 0.000 1.028 84 V HN -0.018 nan 8.190 nan 0.000 0.430 85 E N 2.857 123.092 120.200 0.059 0.000 2.383 85 E HA 0.686 5.035 4.350 -0.001 0.000 0.275 85 E C -1.240 175.378 176.600 0.031 0.000 0.918 85 E CA -1.140 55.284 56.400 0.040 0.000 0.764 85 E CB 2.765 32.487 29.700 0.037 0.000 1.252 85 E HN 0.490 nan 8.360 nan 0.000 0.449 86 R N 1.694 122.207 120.500 0.022 0.000 2.460 86 R HA 0.537 4.876 4.340 -0.001 0.000 0.303 86 R C -0.647 175.662 176.300 0.014 0.000 0.968 86 R CA -0.569 55.542 56.100 0.017 0.000 0.889 86 R CB 1.014 31.322 30.300 0.014 0.000 1.123 86 R HN 0.613 nan 8.270 nan 0.000 0.455 87 L N 0.763 121.993 121.223 0.013 0.000 2.327 87 L HA 0.806 5.145 4.340 -0.001 0.000 0.258 87 L C -2.715 174.160 176.870 0.008 0.000 1.024 87 L CA -2.891 51.955 54.840 0.010 0.000 0.825 87 L CB 2.169 44.234 42.059 0.011 0.000 1.386 87 L HN 0.389 nan 8.230 nan 0.000 0.417 88 P HA 0.087 nan 4.420 nan 0.000 0.271 88 P C -1.126 176.177 177.300 0.005 0.000 1.216 88 P CA -0.096 63.007 63.100 0.005 0.000 0.776 88 P CB 0.410 32.112 31.700 0.005 0.000 0.881 89 N N 4.148 122.850 118.700 0.004 0.000 2.408 89 N HA 0.115 4.854 4.740 -0.001 0.000 0.257 89 N C -1.781 173.731 175.510 0.003 0.000 1.064 89 N CA -1.973 51.079 53.050 0.004 0.000 0.952 89 N CB 0.539 39.028 38.487 0.004 0.000 1.093 89 N HN 0.147 nan 8.380 nan 0.000 0.490 90 P HA -0.033 nan 4.420 nan 0.000 0.214 90 P C 0.532 177.833 177.300 0.002 0.000 1.162 90 P CA 1.084 64.185 63.100 0.002 0.000 0.879 90 P CB 0.284 31.986 31.700 0.002 0.000 0.786 91 N N -0.366 118.335 118.700 0.001 0.000 2.626 91 N HA -0.074 4.665 4.740 -0.001 0.000 0.193 91 N C 0.477 175.987 175.510 0.001 0.000 1.213 91 N CA 0.967 54.018 53.050 0.001 0.000 0.914 91 N CB -0.293 38.194 38.487 0.001 0.000 0.994 91 N HN 0.306 nan 8.380 nan 0.000 0.447 92 D N -0.771 119.630 120.400 0.002 0.000 3.603 92 D HA 0.296 4.935 4.640 -0.001 0.000 0.280 92 D C 0.228 176.529 176.300 0.002 0.000 1.435 92 D CA -0.247 53.754 54.000 0.002 0.000 1.005 92 D CB 0.779 41.581 40.800 0.002 0.000 1.321 92 D HN -0.173 nan 8.370 nan 0.000 0.639 93 K N -1.352 119.049 120.400 0.002 0.000 1.539 93 K HA 0.125 4.444 4.320 -0.001 0.000 0.108 93 K C 0.535 177.136 176.600 0.002 0.000 2.195 93 K CA 0.316 56.604 56.287 0.002 0.000 0.971 93 K CB -0.319 32.182 32.500 0.002 0.000 2.360 93 K HN 0.089 nan 8.250 nan 0.000 0.344 94 R N 0.218 120.720 120.500 0.002 0.000 2.432 94 R HA 0.475 4.814 4.340 -0.001 0.000 0.260 94 R C 0.244 176.546 176.300 0.002 0.000 0.935 94 R CA 0.663 56.764 56.100 0.002 0.000 1.080 94 R CB 0.916 31.217 30.300 0.002 0.000 1.155 94 R HN 0.206 nan 8.270 nan 0.000 0.531 95 G N -0.983 107.819 108.800 0.003 0.000 2.798 95 G HA2 0.562 4.521 3.960 -0.001 0.000 0.286 95 G HA3 0.562 4.521 3.960 -0.001 0.000 0.286 95 G C -1.298 173.605 174.900 0.004 0.000 1.389 95 G CA -0.088 45.014 45.100 0.003 0.000 0.894 95 G HN 0.165 nan 8.290 nan 0.000 0.488 96 V N -2.533 117.384 119.914 0.005 0.000 3.167 96 V HA 0.881 5.000 4.120 -0.001 0.000 0.310 96 V C -0.767 175.331 176.094 0.007 0.000 1.207 96 V CA -1.119 61.184 62.300 0.006 0.000 1.059 96 V CB 1.527 33.354 31.823 0.007 0.000 1.079 96 V HN 0.708 nan 8.190 nan 0.000 0.446 97 L N 1.295 122.523 121.223 0.008 0.000 2.301 97 L HA 0.922 5.261 4.340 -0.001 0.000 0.264 97 L C -0.664 176.214 176.870 0.013 0.000 1.016 97 L CA -1.080 53.765 54.840 0.009 0.000 0.821 97 L CB 2.236 44.300 42.059 0.008 0.000 1.346 97 L HN 0.829 nan 8.230 nan 0.000 0.429 98 V N -0.537 119.386 119.914 0.015 0.000 2.656 98 V HA 0.769 4.888 4.120 -0.001 0.000 0.307 98 V C -0.865 175.243 176.094 0.023 0.000 1.051 98 V CA -0.636 61.677 62.300 0.022 0.000 0.893 98 V CB 1.582 33.420 31.823 0.025 0.000 0.999 98 V HN 0.873 nan 8.190 nan 0.000 0.426 99 K N 3.991 124.408 120.400 0.028 0.000 2.495 99 K HA 0.731 5.050 4.320 -0.001 0.000 0.268 99 K C -1.337 175.288 176.600 0.043 0.000 1.008 99 K CA -1.095 55.208 56.287 0.028 0.000 0.882 99 K CB 2.477 34.989 32.500 0.020 0.000 1.443 99 K HN 0.672 nan 8.250 nan 0.000 0.447 100 L N 1.989 123.237 121.223 0.041 0.000 2.417 100 L HA 0.232 4.571 4.340 -0.001 0.000 0.268 100 L C 0.747 177.652 176.870 0.060 0.000 1.158 100 L CA -0.603 54.274 54.840 0.061 0.000 0.819 100 L CB 1.200 43.283 42.059 0.040 0.000 1.112 100 L HN 0.916 nan 8.230 nan 0.000 0.458 101 T N -2.185 112.422 114.554 0.088 0.000 2.847 101 T HA 0.131 4.480 4.350 -0.001 0.000 0.279 101 T C 1.191 175.931 174.700 0.065 0.000 0.984 101 T CA -0.536 61.610 62.100 0.078 0.000 0.988 101 T CB 1.196 70.126 68.868 0.104 0.000 1.040 101 T HN 0.617 nan 8.240 nan 0.000 0.528 102 T N 1.246 115.831 114.554 0.052 0.000 2.635 102 T HA -0.051 4.299 4.350 -0.001 0.000 0.267 102 T C 2.301 177.025 174.700 0.039 0.000 1.040 102 T CA 1.791 63.912 62.100 0.036 0.000 1.156 102 T CB -1.141 67.746 68.868 0.031 0.000 0.863 102 T HN 0.853 nan 8.240 nan 0.000 0.430 103 G N 0.941 109.784 108.800 0.073 0.000 2.440 103 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.218 103 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.218 103 G C 1.751 176.674 174.900 0.037 0.000 1.154 103 G CA 1.011 46.163 45.100 0.088 0.000 0.767 103 G HN 0.584 nan 8.290 nan 0.000 0.552 104 G N 1.170 110.030 108.800 0.101 0.000 2.440 104 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.218 104 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.218 104 G C 2.067 176.900 174.900 -0.110 0.000 1.154 104 G CA 1.623 46.716 45.100 -0.011 0.000 0.767 104 G HN 0.675 nan 8.290 nan 0.000 0.552 105 A N 1.170 123.969 122.820 -0.034 0.000 1.908 105 A HA 0.209 4.528 4.320 -0.001 0.000 0.218 105 A C 2.840 180.386 177.584 -0.063 0.000 1.181 105 A CA 2.457 54.469 52.037 -0.041 0.000 0.627 105 A CB -0.856 18.133 19.000 -0.017 0.000 0.818 105 A HN 0.830 nan 8.150 nan 0.000 0.445 106 A N 0.066 122.848 122.820 -0.065 0.000 1.858 106 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 106 A C 2.025 179.541 177.584 -0.114 0.000 1.190 106 A CA 1.603 53.601 52.037 -0.066 0.000 0.617 106 A CB -0.555 18.421 19.000 -0.041 0.000 0.827 106 A HN 0.401 nan 8.150 nan 0.000 0.443 107 I N -0.032 120.406 120.570 -0.220 0.000 2.151 107 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 107 I C 2.801 178.778 176.117 -0.234 0.000 1.080 107 I CA 1.597 62.685 61.300 -0.353 0.000 1.339 107 I CB -1.745 35.730 38.000 -0.876 0.000 1.039 107 I HN 0.574 nan 8.210 nan 0.000 0.409 108 C N 0.738 119.941 119.300 -0.162 0.000 2.419 108 C HA -0.164 4.295 4.460 -0.001 0.000 0.281 108 C C 2.755 177.834 174.990 0.147 0.000 1.336 108 C CA 1.306 60.361 59.018 0.062 0.000 1.770 108 C CB -0.865 26.887 27.740 0.020 0.000 1.929 108 C HN 0.497 nan 8.230 nan 0.000 0.509 109 E N 0.235 120.454 120.200 0.031 0.000 2.140 109 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 109 E C 2.280 178.906 176.600 0.042 0.000 0.973 109 E CA 1.130 57.555 56.400 0.040 0.000 0.829 109 E CB -0.396 29.294 29.700 -0.015 0.000 0.781 109 E HN 0.720 nan 8.360 nan 0.000 0.466 110 Q N -0.603 119.186 119.800 -0.018 0.000 2.061 110 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 110 Q C 2.339 178.302 176.000 -0.062 0.000 0.984 110 Q CA 1.829 57.605 55.803 -0.043 0.000 0.846 110 Q CB -0.231 28.462 28.738 -0.075 0.000 0.902 110 Q HN 0.380 nan 8.270 nan 0.000 0.421 111 C N -0.440 118.795 119.300 -0.108 0.000 2.462 111 C HA -0.133 4.327 4.460 -0.001 0.000 0.278 111 C C 2.587 177.484 174.990 -0.155 0.000 1.253 111 C CA 0.659 59.504 59.018 -0.289 0.000 1.713 111 C CB -1.172 26.166 27.740 -0.669 0.000 2.049 111 C HN 0.599 nan 8.230 nan 0.000 0.477 112 H N 0.992 120.125 119.070 0.106 0.000 2.390 112 H HA -0.152 4.403 4.556 -0.002 0.000 0.298 112 H C 2.164 177.550 175.328 0.097 0.000 1.106 112 H CA 1.951 58.172 56.048 0.288 0.000 1.297 112 H CB -0.203 29.713 29.762 0.256 0.000 1.375 112 H HN 0.621 nan 8.280 nan 0.000 0.509 113 Q N -0.123 119.796 119.800 0.198 0.000 2.049 113 Q HA -0.069 4.270 4.340 -0.001 0.000 0.198 113 Q C 2.873 178.867 176.000 -0.010 0.000 0.971 113 Q CA 1.185 57.050 55.803 0.103 0.000 0.833 113 Q CB 0.170 28.944 28.738 0.059 0.000 0.896 113 Q HN 0.431 nan 8.270 nan 0.000 0.434 114 L N 0.012 121.198 121.223 -0.063 0.000 1.976 114 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 114 L C 2.449 179.204 176.870 -0.192 0.000 1.071 114 L CA 0.945 55.709 54.840 -0.127 0.000 0.746 114 L CB -0.872 41.103 42.059 -0.140 0.000 0.890 114 L HN 0.077 nan 8.230 nan 0.000 0.432 115 V N 0.793 120.593 119.914 -0.190 0.000 2.332 115 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 115 V C 2.642 178.656 176.094 -0.133 0.000 1.055 115 V CA 2.063 64.256 62.300 -0.179 0.000 1.038 115 V CB -1.329 30.459 31.823 -0.057 0.000 0.651 115 V HN 0.619 nan 8.190 nan 0.000 0.450 116 G N -1.347 107.391 108.800 -0.102 0.000 2.470 116 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.220 116 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.220 116 G C 1.469 176.355 174.900 -0.024 0.000 1.121 116 G CA 0.610 45.674 45.100 -0.059 0.000 0.766 116 G HN 0.577 nan 8.290 nan 0.000 0.553 117 Q N -0.384 119.367 119.800 -0.082 0.000 2.354 117 Q HA 0.031 4.370 4.340 -0.001 0.000 0.203 117 Q C 1.504 177.424 176.000 -0.133 0.000 0.933 117 Q CA 0.776 56.524 55.803 -0.092 0.000 0.901 117 Q CB 0.303 28.979 28.738 -0.103 0.000 1.007 117 Q HN 0.299 nan 8.270 nan 0.000 0.495 118 D N 0.206 120.448 120.400 -0.265 0.000 2.262 118 D HA 0.008 4.647 4.640 -0.001 0.000 0.212 118 D C 1.744 177.946 176.300 -0.163 0.000 0.964 118 D CA 0.461 54.222 54.000 -0.398 0.000 0.875 118 D CB 0.188 40.323 40.800 -1.110 0.000 0.996 118 D HN 0.113 nan 8.370 nan 0.000 0.497 119 L N 0.524 121.721 121.223 -0.043 0.000 2.005 119 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 119 L C 2.528 179.476 176.870 0.131 0.000 1.072 119 L CA 1.125 56.063 54.840 0.164 0.000 0.744 119 L CB -0.521 41.637 42.059 0.165 0.000 0.895 119 L HN 0.201 nan 8.230 nan 0.000 0.433 120 H N 0.390 119.465 119.070 0.008 0.000 2.292 120 H HA -0.224 4.331 4.556 -0.001 0.000 0.292 120 H C 2.236 177.572 175.328 0.013 0.000 1.100 120 H CA 2.107 58.160 56.048 0.009 0.000 1.238 120 H CB 0.075 29.835 29.762 -0.005 0.000 1.355 120 H HN 0.334 nan 8.280 nan 0.000 0.484 121 Q N 0.517 120.457 119.800 0.234 0.000 1.967 121 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 121 Q C 2.352 178.422 176.000 0.115 0.000 0.985 121 Q CA 1.072 56.964 55.803 0.148 0.000 0.839 121 Q CB -0.504 28.265 28.738 0.051 0.000 0.906 121 Q HN 0.506 nan 8.270 nan 0.000 0.423 122 E N 0.812 121.079 120.200 0.112 0.000 2.070 122 E HA -0.141 4.208 4.350 -0.001 0.000 0.197 122 E C 2.282 178.933 176.600 0.085 0.000 1.004 122 E CA 0.844 57.312 56.400 0.114 0.000 0.805 122 E CB -0.334 29.477 29.700 0.184 0.000 0.744 122 E HN 0.333 nan 8.360 nan 0.000 0.451 123 L N 0.047 121.315 121.223 0.075 0.000 2.093 123 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 123 L C 2.243 179.126 176.870 0.022 0.000 1.085 123 L CA 1.285 56.146 54.840 0.035 0.000 0.755 123 L CB -0.317 41.744 42.059 0.003 0.000 0.904 123 L HN 0.047 nan 8.230 nan 0.000 0.435 124 T N -0.519 114.053 114.554 0.030 0.000 3.107 124 T HA -0.023 4.326 4.350 -0.001 0.000 0.249 124 T C 1.674 176.410 174.700 0.060 0.000 1.096 124 T CA 0.216 62.337 62.100 0.036 0.000 1.012 124 T CB 0.069 68.968 68.868 0.052 0.000 0.977 124 T HN 0.392 nan 8.240 nan 0.000 0.527 125 K N 2.628 123.066 120.400 0.063 0.000 2.127 125 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 125 K C 1.509 178.135 176.600 0.044 0.000 1.047 125 K CA 2.310 58.630 56.287 0.055 0.000 0.927 125 K CB -0.450 32.081 32.500 0.052 0.000 0.716 125 K HN 0.591 nan 8.250 nan 0.000 0.450 126 N N 0.094 118.820 118.700 0.043 0.000 2.193 126 N HA 0.045 4.784 4.740 -0.001 0.000 0.210 126 N C 1.475 177.009 175.510 0.041 0.000 1.215 126 N CA 0.154 53.227 53.050 0.038 0.000 0.901 126 N CB 0.229 38.739 38.487 0.039 0.000 1.060 126 N HN 0.195 nan 8.380 nan 0.000 0.508 127 L N -0.618 120.633 121.223 0.046 0.000 2.554 127 L HA 0.428 4.767 4.340 -0.001 0.000 0.225 127 L C 1.564 178.457 176.870 0.039 0.000 1.104 127 L CA 0.700 55.569 54.840 0.048 0.000 0.866 127 L CB -0.865 41.226 42.059 0.053 0.000 1.047 127 L HN -0.142 nan 8.230 nan 0.000 0.468 128 T N 1.051 115.629 114.554 0.039 0.000 2.701 128 T HA -0.364 3.985 4.350 -0.001 0.000 0.265 128 T C 1.990 176.710 174.700 0.032 0.000 1.032 128 T CA 2.407 64.531 62.100 0.041 0.000 1.158 128 T CB -0.679 68.216 68.868 0.046 0.000 0.854 128 T HN 0.658 nan 8.240 nan 0.000 0.463 129 A N 2.174 125.010 122.820 0.026 0.000 1.841 129 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 129 A C 2.031 179.627 177.584 0.021 0.000 1.199 129 A CA 2.217 54.265 52.037 0.019 0.000 0.621 129 A CB -1.055 17.952 19.000 0.012 0.000 0.835 129 A HN 0.515 nan 8.150 nan 0.000 0.445 130 D N -1.007 119.409 120.400 0.027 0.000 2.271 130 D HA 0.097 4.736 4.640 -0.001 0.000 0.207 130 D C 0.267 176.585 176.300 0.029 0.000 0.983 130 D CA 1.476 55.495 54.000 0.031 0.000 0.878 130 D CB -0.115 40.712 40.800 0.045 0.000 0.920 130 D HN 0.532 nan 8.370 nan 0.000 0.479 131 E N -1.791 118.427 120.200 0.030 0.000 7.400 131 E HA -0.142 4.207 4.350 -0.001 0.000 0.205 131 E C 0.664 177.283 176.600 0.033 0.000 0.921 131 E CA 0.080 56.499 56.400 0.030 0.000 1.648 131 E CB -1.145 28.569 29.700 0.023 0.000 0.902 131 E HN -0.050 nan 8.360 nan 0.000 0.268 132 V N 3.587 123.518 119.914 0.030 0.000 2.495 132 V HA -0.382 3.737 4.120 -0.001 0.000 0.260 132 V C 2.425 178.535 176.094 0.026 0.000 1.097 132 V CA 2.745 65.052 62.300 0.011 0.000 1.105 132 V CB -1.043 30.766 31.823 -0.024 0.000 0.678 132 V HN 0.766 nan 8.190 nan 0.000 0.469 133 A N -0.052 122.793 122.820 0.041 0.000 1.933 133 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 133 A C 2.400 180.034 177.584 0.083 0.000 1.175 133 A CA 2.460 54.530 52.037 0.056 0.000 0.628 133 A CB -0.836 18.188 19.000 0.040 0.000 0.814 133 A HN 0.538 nan 8.150 nan 0.000 0.444 134 T N -0.048 114.546 114.554 0.067 0.000 2.770 134 T HA -0.086 4.263 4.350 -0.001 0.000 0.263 134 T C 1.843 176.622 174.700 0.132 0.000 1.039 134 T CA 1.354 63.511 62.100 0.095 0.000 1.142 134 T CB -0.364 68.536 68.868 0.054 0.000 0.868 134 T HN 0.305 nan 8.240 nan 0.000 0.435 135 L N 1.775 123.045 121.223 0.079 0.000 2.046 135 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 135 L C 2.264 179.167 176.870 0.054 0.000 1.077 135 L CA 1.790 56.664 54.840 0.057 0.000 0.747 135 L CB -0.765 41.311 42.059 0.029 0.000 0.896 135 L HN 0.282 nan 8.230 nan 0.000 0.432 136 E N -1.572 118.662 120.200 0.058 0.000 2.077 136 E HA -0.297 4.052 4.350 -0.001 0.000 0.193 136 E C 2.093 178.734 176.600 0.068 0.000 0.989 136 E CA 1.665 58.093 56.400 0.047 0.000 0.800 136 E CB -0.552 29.177 29.700 0.047 0.000 0.746 136 E HN 0.620 nan 8.360 nan 0.000 0.452 137 Y N 1.875 122.176 120.300 0.001 0.000 2.070 137 Y HA -0.237 4.312 4.550 -0.001 0.000 0.280 137 Y C 2.083 177.984 175.900 0.002 0.000 1.148 137 Y CA 1.581 59.683 58.100 0.003 0.000 1.125 137 Y CB -0.409 38.054 38.460 0.005 0.000 0.975 137 Y HN -0.081 nan 8.280 nan 0.000 0.492 138 L N -0.337 120.882 121.223 -0.008 0.000 2.079 138 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 138 L C 2.521 179.320 176.870 -0.118 0.000 1.081 138 L CA 1.305 56.087 54.840 -0.096 0.000 0.752 138 L CB -0.675 41.408 42.059 0.039 0.000 0.896 138 L HN 0.339 nan 8.230 nan 0.000 0.433 139 L N -0.449 120.735 121.223 -0.066 0.000 2.191 139 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 139 L C 2.558 179.378 176.870 -0.084 0.000 1.103 139 L CA 1.202 56.008 54.840 -0.057 0.000 0.769 139 L CB -0.329 41.712 42.059 -0.030 0.000 0.908 139 L HN 0.259 nan 8.230 nan 0.000 0.438 140 K N 0.042 120.366 120.400 -0.128 0.000 2.103 140 K HA -0.111 4.208 4.320 -0.001 0.000 0.204 140 K C 1.877 178.380 176.600 -0.161 0.000 1.052 140 K CA 0.855 57.063 56.287 -0.133 0.000 0.945 140 K CB 0.013 32.425 32.500 -0.146 0.000 0.722 140 K HN 0.213 nan 8.250 nan 0.000 0.443 141 K N 0.808 121.062 120.400 -0.244 0.000 2.519 141 K HA -0.066 4.253 4.320 -0.001 0.000 0.196 141 K C 1.585 178.116 176.600 -0.115 0.000 1.041 141 K CA 0.606 56.770 56.287 -0.205 0.000 0.954 141 K CB 0.155 32.500 32.500 -0.258 0.000 0.774 141 K HN -0.012 nan 8.250 nan 0.000 0.480 142 V N 0.855 120.713 119.914 -0.094 0.000 2.992 142 V HA -0.080 4.040 4.120 -0.001 0.000 0.250 142 V C 1.930 177.995 176.094 -0.048 0.000 1.090 142 V CA 0.761 63.025 62.300 -0.060 0.000 1.101 142 V CB -0.146 31.649 31.823 -0.048 0.000 0.743 142 V HN 0.240 nan 8.190 nan 0.000 0.468 143 L N 0.468 121.660 121.223 -0.052 0.000 2.044 143 L HA 0.025 4.364 4.340 -0.001 0.000 0.205 143 L C 0.110 176.960 176.870 -0.033 0.000 1.075 143 L CA 0.629 55.446 54.840 -0.038 0.000 0.747 143 L CB -1.795 40.242 42.059 -0.037 0.000 0.903 143 L HN 0.457 nan 8.230 nan 0.000 0.435 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 144 P CB 0.000 31.680 31.700 -0.033 0.000 0.726