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 1tu9_1_A DATA FIRST_RESID 2 DATA SEQUENCE NAADRVMQSY GRCCASTGFF DDFYRHFLAS SPQIRAKFAT TDMTAQKHLL DATA SEQUENCE RAGIMNLVMY ARGMSDSKLR ALGASHSRAA LDIRPELYDL WLDALLMAVA DATA SEQUENCE EHDRDCDAET RDAWRDVMGR GIAVIKSYYG S 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.473 175.510 -0.062 0.000 1.280 2 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 2 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 3 A N 2.980 125.760 122.820 -0.066 0.000 1.902 3 A HA 0.061 4.390 4.320 0.015 0.000 0.217 3 A C 2.104 179.608 177.584 -0.134 0.000 1.181 3 A CA 2.361 54.346 52.037 -0.087 0.000 0.623 3 A CB -0.800 18.159 19.000 -0.068 0.000 0.818 3 A HN 0.894 nan 8.150 nan 0.000 0.443 4 A N -0.049 122.698 122.820 -0.122 0.000 1.933 4 A HA -0.188 4.141 4.320 0.015 0.000 0.218 4 A C 1.779 179.275 177.584 -0.147 0.000 1.175 4 A CA 1.891 53.840 52.037 -0.147 0.000 0.628 4 A CB -0.565 18.370 19.000 -0.109 0.000 0.814 4 A HN 0.462 nan 8.150 nan 0.000 0.444 5 D N -0.377 119.960 120.400 -0.105 0.000 2.117 5 D HA -0.126 4.523 4.640 0.015 0.000 0.197 5 D C 2.229 178.469 176.300 -0.101 0.000 0.987 5 D CA 1.144 55.093 54.000 -0.084 0.000 0.829 5 D CB -0.344 40.422 40.800 -0.057 0.000 0.961 5 D HN 0.476 nan 8.370 nan 0.000 0.460 6 R N 0.391 120.822 120.500 -0.115 0.000 2.081 6 R HA -0.074 4.275 4.340 0.015 0.000 0.235 6 R C 2.427 178.604 176.300 -0.205 0.000 1.131 6 R CA 0.769 56.799 56.100 -0.117 0.000 0.960 6 R CB -0.562 29.679 30.300 -0.099 0.000 0.856 6 R HN 0.097 nan 8.270 nan 0.000 0.436 7 V N 1.476 121.169 119.914 -0.370 0.000 2.343 7 V HA -0.252 3.877 4.120 0.015 0.000 0.247 7 V C 2.391 178.235 176.094 -0.416 0.000 1.051 7 V CA 1.750 63.615 62.300 -0.726 0.000 1.036 7 V CB -0.385 30.855 31.823 -0.972 0.000 0.654 7 V HN 0.320 nan 8.190 nan 0.000 0.451 8 M N -0.868 118.601 119.600 -0.219 0.000 2.117 8 M HA -0.260 4.229 4.480 0.015 0.000 0.262 8 M C 2.364 178.672 176.300 0.014 0.000 1.065 8 M CA 1.908 57.178 55.300 -0.050 0.000 1.114 8 M CB -0.483 32.098 32.600 -0.032 0.000 1.361 8 M HN 0.381 nan 8.290 nan 0.000 0.408 9 Q N -0.756 119.032 119.800 -0.021 0.000 2.050 9 Q HA -0.170 4.179 4.340 0.015 0.000 0.202 9 Q C 2.262 178.288 176.000 0.044 0.000 0.980 9 Q CA 1.901 57.708 55.803 0.007 0.000 0.840 9 Q CB -0.271 28.463 28.738 -0.007 0.000 0.898 9 Q HN 0.452 nan 8.270 nan 0.000 0.424 10 S N -0.313 115.431 115.700 0.073 0.000 2.368 10 S HA -0.195 4.284 4.470 0.015 0.000 0.225 10 S C 1.838 176.594 174.600 0.261 0.000 1.030 10 S CA 0.943 59.260 58.200 0.195 0.000 0.999 10 S CB -0.318 63.108 63.200 0.376 0.000 0.844 10 S HN 0.485 nan 8.310 nan 0.000 0.459 11 Y N 2.170 122.562 120.300 0.154 0.000 2.293 11 Y HA 0.095 4.654 4.550 0.016 0.000 0.291 11 Y C 2.335 178.223 175.900 -0.021 0.000 1.137 11 Y CA 0.958 59.143 58.100 0.141 0.000 1.202 11 Y CB -1.063 37.509 38.460 0.187 0.000 0.990 11 Y HN 0.302 nan 8.280 nan 0.000 0.537 12 G N -0.021 108.783 108.800 0.007 0.000 2.421 12 G HA2 -0.250 3.719 3.960 0.015 0.000 0.216 12 G HA3 -0.250 3.719 3.960 0.015 0.000 0.216 12 G C 1.840 176.668 174.900 -0.121 0.000 1.171 12 G CA 0.788 45.835 45.100 -0.088 0.000 0.775 12 G HN 0.350 nan 8.290 nan 0.000 0.543 13 R N -0.615 119.839 120.500 -0.076 0.000 2.096 13 R HA -0.047 4.302 4.340 0.015 0.000 0.235 13 R C 2.681 178.876 176.300 -0.176 0.000 1.127 13 R CA 1.230 57.280 56.100 -0.083 0.000 0.968 13 R CB -0.646 29.636 30.300 -0.030 0.000 0.861 13 R HN 0.390 nan 8.270 nan 0.000 0.440 14 C N -0.288 118.815 119.300 -0.329 0.000 2.453 14 C HA -0.112 4.357 4.460 0.015 0.000 0.277 14 C C 2.847 177.400 174.990 -0.727 0.000 1.262 14 C CA 0.278 58.849 59.018 -0.746 0.000 1.718 14 C CB -0.684 26.174 27.740 -1.470 0.000 2.031 14 C HN 0.617 nan 8.230 nan 0.000 0.480 15 C N 0.968 119.909 119.300 -0.598 0.000 2.432 15 C HA 0.055 4.524 4.460 0.015 0.000 0.282 15 C C 2.834 177.744 174.990 -0.132 0.000 1.388 15 C CA 0.947 59.776 59.018 -0.314 0.000 1.777 15 C CB -1.595 25.947 27.740 -0.329 0.000 1.882 15 C HN 0.703 nan 8.230 nan 0.000 0.520 16 A N -0.526 122.212 122.820 -0.137 0.000 2.235 16 A HA 0.130 4.459 4.320 0.015 0.000 0.208 16 A C 1.207 178.778 177.584 -0.020 0.000 1.172 16 A CA 0.719 52.722 52.037 -0.057 0.000 0.786 16 A CB -0.143 18.826 19.000 -0.051 0.000 0.804 16 A HN 0.441 nan 8.150 nan 0.000 0.479 17 S N 1.111 116.796 115.700 -0.024 0.000 2.474 17 S HA 0.431 4.910 4.470 0.015 0.000 0.321 17 S C 0.339 174.999 174.600 0.100 0.000 1.080 17 S CA -0.093 58.153 58.200 0.077 0.000 1.106 17 S CB 0.132 63.437 63.200 0.174 0.000 0.984 17 S HN 0.552 nan 8.310 nan 0.000 0.464 18 T N 2.357 116.978 114.554 0.111 0.000 2.946 18 T HA 0.444 4.803 4.350 0.015 0.000 0.311 18 T C 1.435 176.220 174.700 0.140 0.000 1.063 18 T CA 0.325 62.488 62.100 0.104 0.000 1.139 18 T CB 0.488 69.408 68.868 0.087 0.000 0.994 18 T HN 1.708 nan 8.240 nan 0.000 0.547 19 G N 1.655 110.500 108.800 0.076 0.000 2.176 19 G HA2 -0.322 3.647 3.960 0.015 0.000 0.253 19 G HA3 -0.322 3.647 3.960 0.015 0.000 0.253 19 G C 0.376 175.142 174.900 -0.225 0.000 0.979 19 G CA 0.407 45.538 45.100 0.051 0.000 0.641 19 G HN 0.851 nan 8.290 nan 0.000 0.530 20 F N 1.079 120.602 119.950 -0.711 0.000 2.069 20 F HA 0.131 4.668 4.527 0.016 0.000 0.298 20 F C 2.238 177.671 175.800 -0.612 0.000 1.113 20 F CA 2.393 59.725 58.000 -1.113 0.000 1.214 20 F CB -0.427 37.983 39.000 -0.984 0.000 0.978 20 F HN 0.135 nan 8.300 nan 0.000 0.474 21 F N 0.717 120.473 119.950 -0.324 0.000 2.259 21 F HA -0.099 4.436 4.527 0.014 0.000 0.298 21 F C 2.296 178.042 175.800 -0.091 0.000 1.088 21 F CA 1.212 59.055 58.000 -0.261 0.000 1.358 21 F CB -0.907 38.054 39.000 -0.065 0.000 1.040 21 F HN -0.040 nan 8.300 nan 0.000 0.505 22 D N 0.407 120.841 120.400 0.056 0.000 2.104 22 D HA -0.171 4.478 4.640 0.015 0.000 0.194 22 D C 1.791 178.031 176.300 -0.100 0.000 0.994 22 D CA 1.549 55.561 54.000 0.020 0.000 0.830 22 D CB -0.451 40.351 40.800 0.002 0.000 0.959 22 D HN 0.202 nan 8.370 nan 0.000 0.452 23 D N -0.266 120.012 120.400 -0.203 0.000 2.117 23 D HA -0.122 4.527 4.640 0.015 0.000 0.198 23 D C 1.856 177.818 176.300 -0.564 0.000 0.982 23 D CA 0.259 54.033 54.000 -0.376 0.000 0.828 23 D CB -0.503 40.213 40.800 -0.141 0.000 0.967 23 D HN 0.163 nan 8.370 nan 0.000 0.464 24 F N 0.804 120.409 119.950 -0.574 0.000 2.065 24 F HA -0.307 4.229 4.527 0.014 0.000 0.298 24 F C 2.135 177.666 175.800 -0.449 0.000 1.112 24 F CA 1.602 59.239 58.000 -0.604 0.000 1.212 24 F CB -0.738 37.728 39.000 -0.890 0.000 0.975 24 F HN -0.022 nan 8.300 nan 0.000 0.476 25 Y N -0.001 120.104 120.300 -0.325 0.000 2.293 25 Y HA -0.153 4.405 4.550 0.015 0.000 0.291 25 Y C 2.771 178.487 175.900 -0.308 0.000 1.137 25 Y CA 1.621 59.539 58.100 -0.304 0.000 1.202 25 Y CB -0.523 37.869 38.460 -0.114 0.000 0.990 25 Y HN 0.048 nan 8.280 nan 0.000 0.537 26 R N -0.367 120.009 120.500 -0.206 0.000 2.083 26 R HA -0.196 4.153 4.340 0.015 0.000 0.237 26 R C 1.926 178.106 176.300 -0.201 0.000 1.137 26 R CA 1.938 57.909 56.100 -0.215 0.000 0.951 26 R CB -0.311 29.823 30.300 -0.277 0.000 0.851 26 R HN 0.356 nan 8.270 nan 0.000 0.434 27 H N -0.733 118.208 119.070 -0.215 0.000 2.357 27 H HA -0.130 4.435 4.556 0.014 0.000 0.301 27 H C 1.849 177.064 175.328 -0.187 0.000 1.082 27 H CA 1.412 57.334 56.048 -0.209 0.000 1.342 27 H CB -0.584 29.020 29.762 -0.263 0.000 1.389 27 H HN 0.214 nan 8.280 nan 0.000 0.511 28 F N 1.639 121.316 119.950 -0.455 0.000 2.102 28 F HA -0.118 4.413 4.527 0.006 0.000 0.298 28 F C 2.311 178.021 175.800 -0.150 0.000 1.105 28 F CA 0.883 58.625 58.000 -0.429 0.000 1.239 28 F CB -0.838 37.647 39.000 -0.858 0.000 0.991 28 F HN -0.023 nan 8.300 nan 0.000 0.474 29 L N -0.142 120.996 121.223 -0.142 0.000 2.083 29 L HA -0.191 4.158 4.340 0.015 0.000 0.209 29 L C 2.677 179.492 176.870 -0.090 0.000 1.083 29 L CA 1.254 56.009 54.840 -0.142 0.000 0.752 29 L CB -1.150 40.866 42.059 -0.071 0.000 0.899 29 L HN 0.194 nan 8.230 nan 0.000 0.433 30 A N -0.183 122.605 122.820 -0.052 0.000 2.067 30 A HA -0.164 4.165 4.320 0.015 0.000 0.219 30 A C 2.482 180.054 177.584 -0.021 0.000 1.158 30 A CA 1.539 53.561 52.037 -0.025 0.000 0.661 30 A CB -0.526 18.475 19.000 0.002 0.000 0.801 30 A HN 0.523 nan 8.150 nan 0.000 0.452 31 S N -1.610 114.078 115.700 -0.021 0.000 2.453 31 S HA 0.133 4.612 4.470 0.015 0.000 0.231 31 S C 0.685 175.278 174.600 -0.011 0.000 1.005 31 S CA 0.863 59.064 58.200 0.000 0.000 0.949 31 S CB -0.267 62.964 63.200 0.051 0.000 0.774 31 S HN 0.849 nan 8.310 nan 0.000 0.510 32 S N 0.391 116.066 115.700 -0.041 0.000 2.556 32 S HA 0.434 4.913 4.470 0.015 0.000 0.280 32 S C -2.693 171.875 174.600 -0.052 0.000 1.141 32 S CA -0.954 57.224 58.200 -0.038 0.000 0.883 32 S CB 1.677 64.858 63.200 -0.032 0.000 1.103 32 S HN -0.015 nan 8.310 nan 0.000 0.453 33 P HA -0.117 nan 4.420 nan 0.000 0.220 33 P C 1.056 178.329 177.300 -0.044 0.000 1.148 33 P CA 1.072 64.151 63.100 -0.035 0.000 0.803 33 P CB 0.089 31.775 31.700 -0.023 0.000 0.782 34 Q N -0.782 118.988 119.800 -0.049 0.000 2.124 34 Q HA -0.102 4.247 4.340 0.015 0.000 0.202 34 Q C 2.131 178.075 176.000 -0.093 0.000 0.977 34 Q CA 0.993 56.760 55.803 -0.060 0.000 0.850 34 Q CB -0.336 28.373 28.738 -0.049 0.000 0.901 34 Q HN 0.249 nan 8.270 nan 0.000 0.429 35 I N 0.574 121.069 120.570 -0.125 0.000 2.233 35 I HA -0.201 3.979 4.170 0.015 0.000 0.243 35 I C 2.191 178.283 176.117 -0.041 0.000 1.093 35 I CA 1.359 62.549 61.300 -0.185 0.000 1.380 35 I CB -1.033 36.698 38.000 -0.449 0.000 1.067 35 I HN 0.195 nan 8.210 nan 0.000 0.413 36 R N 0.974 121.450 120.500 -0.040 0.000 2.091 36 R HA -0.143 4.206 4.340 0.015 0.000 0.238 36 R C 2.361 178.668 176.300 0.013 0.000 1.136 36 R CA 1.651 57.758 56.100 0.012 0.000 0.959 36 R CB -0.462 29.830 30.300 -0.013 0.000 0.856 36 R HN 0.375 nan 8.270 nan 0.000 0.437 37 A N 1.387 124.189 122.820 -0.029 0.000 1.933 37 A HA -0.143 4.186 4.320 0.015 0.000 0.218 37 A C 1.896 179.434 177.584 -0.077 0.000 1.175 37 A CA 1.192 53.204 52.037 -0.042 0.000 0.628 37 A CB -0.172 18.800 19.000 -0.046 0.000 0.814 37 A HN 0.055 nan 8.150 nan 0.000 0.444 38 K N -1.000 119.311 120.400 -0.148 0.000 2.148 38 K HA -0.028 4.301 4.320 0.015 0.000 0.204 38 K C 0.882 177.261 176.600 -0.368 0.000 1.050 38 K CA 1.091 57.196 56.287 -0.304 0.000 0.942 38 K CB -0.370 31.845 32.500 -0.476 0.000 0.724 38 K HN 0.620 nan 8.250 nan 0.000 0.446 39 F N 0.039 119.966 119.950 -0.038 0.000 2.641 39 F HA 0.187 4.722 4.527 0.012 0.000 0.302 39 F C 1.801 177.578 175.800 -0.038 0.000 1.098 39 F CA -0.289 57.693 58.000 -0.029 0.000 1.318 39 F CB 0.099 39.083 39.000 -0.027 0.000 1.035 39 F HN -0.097 nan 8.300 nan 0.000 0.551 40 A N -0.123 122.746 122.820 0.081 0.000 2.019 40 A HA -0.165 4.164 4.320 0.015 0.000 0.219 40 A C 1.687 179.293 177.584 0.037 0.000 1.164 40 A CA 1.977 54.042 52.037 0.046 0.000 0.644 40 A CB -0.930 18.078 19.000 0.013 0.000 0.805 40 A HN 0.279 nan 8.150 nan 0.000 0.449 41 T N -2.871 111.704 114.554 0.035 0.000 3.516 41 T HA 0.451 4.810 4.350 0.015 0.000 0.245 41 T C -0.271 174.455 174.700 0.043 0.000 1.077 41 T CA -0.255 61.861 62.100 0.027 0.000 1.222 41 T CB 0.063 68.937 68.868 0.009 0.000 1.045 41 T HN 0.007 nan 8.240 nan 0.000 0.585 42 T N 2.108 116.710 114.554 0.080 0.000 2.823 42 T HA 0.372 4.731 4.350 0.015 0.000 0.279 42 T C -0.594 174.130 174.700 0.040 0.000 0.998 42 T CA -0.574 61.586 62.100 0.100 0.000 0.994 42 T CB 1.528 70.551 68.868 0.259 0.000 0.960 42 T HN 0.363 nan 8.240 nan 0.000 0.448 43 D N 3.706 124.121 120.400 0.026 0.000 2.359 43 D HA 0.049 4.698 4.640 0.015 0.000 0.250 43 D C 1.095 177.372 176.300 -0.039 0.000 1.264 43 D CA -0.354 53.646 54.000 -0.001 0.000 0.911 43 D CB 0.538 41.345 40.800 0.012 0.000 1.056 43 D HN 0.249 nan 8.370 nan 0.000 0.499 44 M N 2.429 121.975 119.600 -0.089 0.000 2.319 44 M HA -0.085 4.404 4.480 0.015 0.000 0.265 44 M C 1.766 177.972 176.300 -0.156 0.000 1.068 44 M CA 0.769 55.943 55.300 -0.211 0.000 1.118 44 M CB -1.024 31.430 32.600 -0.244 0.000 1.395 44 M HN 0.294 nan 8.290 nan 0.000 0.435 45 T N 1.382 115.902 114.554 -0.057 0.000 2.737 45 T HA -0.036 4.323 4.350 0.015 0.000 0.265 45 T C 1.974 176.724 174.700 0.084 0.000 1.038 45 T CA 1.687 63.789 62.100 0.003 0.000 1.144 45 T CB -0.237 68.653 68.868 0.037 0.000 0.866 45 T HN 0.480 nan 8.240 nan 0.000 0.434 46 A N 1.086 123.953 122.820 0.079 0.000 1.933 46 A HA -0.141 4.188 4.320 0.015 0.000 0.218 46 A C 2.260 179.900 177.584 0.094 0.000 1.175 46 A CA 1.821 53.930 52.037 0.119 0.000 0.628 46 A CB -0.709 18.325 19.000 0.058 0.000 0.814 46 A HN 0.415 nan 8.150 nan 0.000 0.444 47 Q N 0.140 119.943 119.800 0.006 0.000 2.124 47 Q HA -0.132 4.217 4.340 0.015 0.000 0.202 47 Q C 1.860 177.870 176.000 0.017 0.000 0.977 47 Q CA 2.071 57.871 55.803 -0.004 0.000 0.850 47 Q CB -0.294 28.343 28.738 -0.168 0.000 0.901 47 Q HN 0.692 nan 8.270 nan 0.000 0.429 48 K N -1.005 119.352 120.400 -0.072 0.000 2.097 48 K HA -0.156 4.173 4.320 0.015 0.000 0.206 48 K C 2.102 178.476 176.600 -0.377 0.000 1.049 48 K CA 1.351 57.567 56.287 -0.118 0.000 0.933 48 K CB -0.202 32.200 32.500 -0.163 0.000 0.717 48 K HN 0.411 nan 8.250 nan 0.000 0.442 49 H N 0.649 119.624 119.070 -0.158 0.000 2.357 49 H HA -0.055 4.510 4.556 0.015 0.000 0.301 49 H C 2.225 177.509 175.328 -0.074 0.000 1.082 49 H CA 1.180 57.137 56.048 -0.151 0.000 1.342 49 H CB -0.118 29.597 29.762 -0.078 0.000 1.389 49 H HN 0.129 nan 8.280 nan 0.000 0.511 50 L N 0.175 121.467 121.223 0.115 0.000 2.046 50 L HA -0.186 4.163 4.340 0.015 0.000 0.208 50 L C 2.643 179.597 176.870 0.140 0.000 1.077 50 L CA 0.591 55.508 54.840 0.130 0.000 0.747 50 L CB -0.349 41.805 42.059 0.157 0.000 0.896 50 L HN 0.142 nan 8.230 nan 0.000 0.432 51 L N 0.140 121.454 121.223 0.151 0.000 2.083 51 L HA -0.192 4.157 4.340 0.015 0.000 0.209 51 L C 2.731 179.706 176.870 0.174 0.000 1.083 51 L CA 1.582 56.543 54.840 0.202 0.000 0.752 51 L CB -0.575 41.640 42.059 0.261 0.000 0.899 51 L HN 0.121 nan 8.230 nan 0.000 0.433 52 R N -0.540 119.945 120.500 -0.025 0.000 2.083 52 R HA -0.185 4.164 4.340 0.015 0.000 0.237 52 R C 2.118 178.575 176.300 0.262 0.000 1.137 52 R CA 1.608 57.779 56.100 0.118 0.000 0.951 52 R CB -0.399 29.734 30.300 -0.278 0.000 0.851 52 R HN 0.490 nan 8.270 nan 0.000 0.434 53 A N -0.096 122.817 122.820 0.154 0.000 1.929 53 A HA 0.011 4.340 4.320 0.015 0.000 0.216 53 A C 2.311 179.984 177.584 0.149 0.000 1.176 53 A CA 1.399 53.527 52.037 0.151 0.000 0.628 53 A CB -0.943 18.124 19.000 0.111 0.000 0.816 53 A HN 0.587 nan 8.150 nan 0.000 0.444 54 G N 0.167 109.059 108.800 0.152 0.000 2.402 54 G HA2 -0.173 3.796 3.960 0.015 0.000 0.216 54 G HA3 -0.173 3.796 3.960 0.015 0.000 0.216 54 G C 1.510 176.487 174.900 0.128 0.000 1.162 54 G CA 1.093 46.270 45.100 0.127 0.000 0.777 54 G HN 0.462 nan 8.290 nan 0.000 0.539 55 I N 0.446 121.127 120.570 0.185 0.000 2.226 55 I HA -0.206 3.973 4.170 0.015 0.000 0.245 55 I C 2.937 179.075 176.117 0.036 0.000 1.100 55 I CA 1.067 62.444 61.300 0.127 0.000 1.374 55 I CB -0.184 37.862 38.000 0.077 0.000 1.057 55 I HN 0.186 nan 8.210 nan 0.000 0.413 56 M N 0.175 119.845 119.600 0.116 0.000 2.108 56 M HA -0.214 4.275 4.480 0.015 0.000 0.261 56 M C 1.977 178.326 176.300 0.082 0.000 1.066 56 M CA 1.673 57.045 55.300 0.121 0.000 1.107 56 M CB -0.585 32.133 32.600 0.197 0.000 1.356 56 M HN 0.269 nan 8.290 nan 0.000 0.406 57 N N 0.532 119.280 118.700 0.081 0.000 2.166 57 N HA -0.108 4.641 4.740 0.015 0.000 0.186 57 N C 1.585 177.137 175.510 0.069 0.000 1.019 57 N CA 1.254 54.344 53.050 0.065 0.000 0.856 57 N CB -0.390 38.124 38.487 0.046 0.000 0.993 57 N HN 0.190 nan 8.380 nan 0.000 0.426 58 L N 0.609 121.864 121.223 0.053 0.000 2.046 58 L HA -0.074 4.275 4.340 0.015 0.000 0.208 58 L C 2.326 179.254 176.870 0.096 0.000 1.077 58 L CA 0.893 55.773 54.840 0.067 0.000 0.747 58 L CB -1.016 41.073 42.059 0.051 0.000 0.896 58 L HN -0.044 nan 8.230 nan 0.000 0.432 59 V N -1.119 118.814 119.914 0.031 0.000 2.358 59 V HA -0.293 3.836 4.120 0.015 0.000 0.246 59 V C 2.614 178.717 176.094 0.016 0.000 1.047 59 V CA 1.279 63.570 62.300 -0.015 0.000 1.035 59 V CB -0.491 31.288 31.823 -0.074 0.000 0.658 59 V HN 0.347 nan 8.190 nan 0.000 0.452 60 M N -0.902 118.727 119.600 0.048 0.000 2.108 60 M HA -0.204 4.285 4.480 0.015 0.000 0.261 60 M C 2.278 178.615 176.300 0.061 0.000 1.066 60 M CA 1.994 57.323 55.300 0.048 0.000 1.107 60 M CB -1.259 31.378 32.600 0.062 0.000 1.356 60 M HN 0.534 nan 8.290 nan 0.000 0.406 61 Y N 1.179 121.469 120.300 -0.016 0.000 2.128 61 Y HA -0.176 4.383 4.550 0.016 0.000 0.284 61 Y C 2.319 178.205 175.900 -0.023 0.000 1.154 61 Y CA 2.151 60.240 58.100 -0.017 0.000 1.149 61 Y CB -0.469 37.980 38.460 -0.019 0.000 0.976 61 Y HN 0.206 nan 8.280 nan 0.000 0.505 62 A N 0.340 123.120 122.820 -0.066 0.000 2.121 62 A HA -0.096 4.233 4.320 0.015 0.000 0.218 62 A C 2.107 179.596 177.584 -0.159 0.000 1.154 62 A CA 1.271 53.217 52.037 -0.151 0.000 0.679 62 A CB -0.507 18.471 19.000 -0.037 0.000 0.795 62 A HN 0.569 nan 8.150 nan 0.000 0.458 63 R N -1.565 118.864 120.500 -0.118 0.000 2.317 63 R HA 0.236 4.585 4.340 0.015 0.000 0.208 63 R C 1.093 177.329 176.300 -0.106 0.000 0.914 63 R CA 0.560 56.603 56.100 -0.095 0.000 1.060 63 R CB 0.148 30.414 30.300 -0.056 0.000 1.015 63 R HN 0.615 nan 8.270 nan 0.000 0.498 64 G N 0.094 108.798 108.800 -0.159 0.000 2.175 64 G HA2 -0.177 3.792 3.960 0.015 0.000 0.182 64 G HA3 -0.177 3.792 3.960 0.015 0.000 0.182 64 G C 0.085 174.927 174.900 -0.097 0.000 1.003 64 G CA -0.682 44.329 45.100 -0.149 0.000 0.666 64 G HN -0.034 nan 8.290 nan 0.000 0.506 65 M N 2.409 121.972 119.600 -0.063 0.000 2.239 65 M HA 0.360 4.849 4.480 0.015 0.000 0.348 65 M C 1.663 177.986 176.300 0.038 0.000 1.239 65 M CA 0.113 55.415 55.300 0.004 0.000 1.114 65 M CB 0.531 33.158 32.600 0.044 0.000 1.641 65 M HN 0.784 nan 8.290 nan 0.000 0.453 66 S N 2.115 117.845 115.700 0.050 0.000 2.622 66 S HA -0.081 4.398 4.470 0.015 0.000 0.251 66 S C 0.723 175.446 174.600 0.205 0.000 1.402 66 S CA 0.521 58.776 58.200 0.091 0.000 0.972 66 S CB 0.241 63.480 63.200 0.065 0.000 0.913 66 S HN 0.729 nan 8.310 nan 0.000 0.573 67 D N -0.647 119.879 120.400 0.211 0.000 2.339 67 D HA 0.020 4.669 4.640 0.015 0.000 0.217 67 D C 1.813 178.147 176.300 0.058 0.000 1.050 67 D CA 0.660 54.788 54.000 0.213 0.000 0.856 67 D CB -0.622 40.315 40.800 0.230 0.000 0.922 67 D HN 0.530 nan 8.370 nan 0.000 0.518 68 S N 1.014 116.743 115.700 0.047 0.000 2.370 68 S HA -0.229 4.250 4.470 0.015 0.000 0.226 68 S C 1.829 176.410 174.600 -0.032 0.000 1.033 68 S CA 0.731 58.931 58.200 0.000 0.000 1.011 68 S CB -0.390 62.815 63.200 0.008 0.000 0.852 68 S HN 0.193 nan 8.310 nan 0.000 0.457 69 K N 0.266 120.657 120.400 -0.014 0.000 2.097 69 K HA 0.076 4.405 4.320 0.015 0.000 0.205 69 K C 1.949 178.499 176.600 -0.082 0.000 1.050 69 K CA 1.003 57.271 56.287 -0.032 0.000 0.938 69 K CB -0.364 32.136 32.500 -0.001 0.000 0.718 69 K HN 0.247 nan 8.250 nan 0.000 0.442 70 L N 1.150 122.298 121.223 -0.126 0.000 2.093 70 L HA -0.100 4.249 4.340 0.015 0.000 0.208 70 L C 2.147 178.900 176.870 -0.194 0.000 1.085 70 L CA 1.483 56.194 54.840 -0.214 0.000 0.755 70 L CB -0.619 41.184 42.059 -0.425 0.000 0.904 70 L HN 0.084 nan 8.230 nan 0.000 0.435 71 R N -0.838 119.549 120.500 -0.188 0.000 2.081 71 R HA -0.132 4.217 4.340 0.015 0.000 0.235 71 R C 2.253 178.325 176.300 -0.381 0.000 1.131 71 R CA 1.323 57.206 56.100 -0.362 0.000 0.960 71 R CB -0.483 29.651 30.300 -0.275 0.000 0.856 71 R HN 0.370 nan 8.270 nan 0.000 0.436 72 A N 1.100 123.797 122.820 -0.205 0.000 1.902 72 A HA -0.124 4.205 4.320 0.015 0.000 0.217 72 A C 2.161 179.691 177.584 -0.090 0.000 1.181 72 A CA 1.088 53.044 52.037 -0.136 0.000 0.623 72 A CB -0.491 18.465 19.000 -0.072 0.000 0.818 72 A HN 0.187 nan 8.150 nan 0.000 0.443 73 L N -0.704 120.467 121.223 -0.087 0.000 2.083 73 L HA -0.130 4.219 4.340 0.015 0.000 0.209 73 L C 2.833 179.687 176.870 -0.026 0.000 1.083 73 L CA 1.010 55.819 54.840 -0.051 0.000 0.752 73 L CB -0.741 41.226 42.059 -0.153 0.000 0.899 73 L HN 0.507 nan 8.230 nan 0.000 0.433 74 G N -0.451 108.289 108.800 -0.101 0.000 2.446 74 G HA2 -0.308 3.661 3.960 0.015 0.000 0.217 74 G HA3 -0.308 3.661 3.960 0.015 0.000 0.217 74 G C 1.739 176.642 174.900 0.006 0.000 1.168 74 G CA 0.899 45.991 45.100 -0.015 0.000 0.771 74 G HN 0.488 nan 8.290 nan 0.000 0.551 75 A N 1.183 123.920 122.820 -0.138 0.000 1.877 75 A HA -0.031 4.298 4.320 0.015 0.000 0.216 75 A C 2.768 180.367 177.584 0.024 0.000 1.186 75 A CA 2.714 54.706 52.037 -0.076 0.000 0.620 75 A CB -0.816 18.106 19.000 -0.130 0.000 0.822 75 A HN 0.816 nan 8.150 nan 0.000 0.443 76 S N -0.987 114.758 115.700 0.075 0.000 2.423 76 S HA -0.162 4.317 4.470 0.015 0.000 0.231 76 S C 1.497 176.162 174.600 0.108 0.000 1.014 76 S CA 1.497 59.759 58.200 0.104 0.000 0.965 76 S CB -0.608 62.683 63.200 0.152 0.000 0.785 76 S HN 0.661 nan 8.310 nan 0.000 0.495 77 H N 1.985 121.099 119.070 0.073 0.000 2.551 77 H HA 0.410 4.973 4.556 0.012 0.000 0.271 77 H C 1.124 176.567 175.328 0.191 0.000 0.984 77 H CA 0.073 56.206 56.048 0.142 0.000 1.164 77 H CB 0.074 29.965 29.762 0.214 0.000 1.437 77 H HN 0.585 nan 8.280 nan 0.000 0.550 78 S N -0.292 115.526 115.700 0.197 0.000 2.608 78 S HA 0.002 4.481 4.470 0.015 0.000 0.261 78 S C 1.728 176.294 174.600 -0.057 0.000 1.314 78 S CA -0.662 57.592 58.200 0.091 0.000 0.992 78 S CB 1.530 64.740 63.200 0.017 0.000 0.935 78 S HN 0.457 nan 8.310 nan 0.000 0.564 79 R N 0.516 120.757 120.500 -0.432 0.000 2.139 79 R HA -0.131 4.218 4.340 0.015 0.000 0.243 79 R C 2.059 178.260 176.300 -0.166 0.000 1.145 79 R CA 1.508 57.361 56.100 -0.412 0.000 0.976 79 R CB -0.994 28.865 30.300 -0.736 0.000 0.866 79 R HN 0.839 nan 8.270 nan 0.000 0.449 80 A N -0.837 121.901 122.820 -0.137 0.000 2.206 80 A HA 0.243 4.572 4.320 0.015 0.000 0.211 80 A C 1.178 178.732 177.584 -0.050 0.000 1.158 80 A CA 1.039 53.030 52.037 -0.077 0.000 0.761 80 A CB -0.091 18.871 19.000 -0.065 0.000 0.801 80 A HN 0.541 nan 8.150 nan 0.000 0.473 81 A N -1.043 121.751 122.820 -0.043 0.000 2.677 81 A HA 0.570 4.899 4.320 0.015 0.000 0.197 81 A C 1.223 178.779 177.584 -0.046 0.000 1.471 81 A CA 0.212 52.227 52.037 -0.037 0.000 1.527 81 A CB -0.563 18.421 19.000 -0.027 0.000 1.695 81 A HN 0.169 nan 8.150 nan 0.000 0.557 82 L N -0.205 120.976 121.223 -0.071 0.000 2.201 82 L HA -0.024 4.325 4.340 0.015 0.000 0.212 82 L C 0.158 176.998 176.870 -0.049 0.000 1.105 82 L CA 1.345 56.115 54.840 -0.115 0.000 0.775 82 L CB -0.285 41.609 42.059 -0.275 0.000 0.913 82 L HN 0.725 nan 8.230 nan 0.000 0.440 83 D N 0.575 120.996 120.400 0.036 0.000 3.026 83 D HA -0.168 4.481 4.640 0.015 0.000 0.248 83 D C -0.860 175.566 176.300 0.211 0.000 1.100 83 D CA 0.250 54.342 54.000 0.153 0.000 0.855 83 D CB -0.633 40.216 40.800 0.081 0.000 1.011 83 D HN -0.074 nan 8.370 nan 0.000 0.423 84 I N 2.831 123.581 120.570 0.300 0.000 2.330 84 I HA 0.271 4.450 4.170 0.015 0.000 0.286 84 I C 1.324 177.506 176.117 0.109 0.000 1.025 84 I CA -0.469 60.934 61.300 0.171 0.000 1.197 84 I CB 0.785 38.892 38.000 0.178 0.000 1.358 84 I HN 0.094 nan 8.210 nan 0.000 0.467 85 R N 6.792 127.228 120.500 -0.106 0.000 2.623 85 R HA 0.080 4.429 4.340 0.015 0.000 0.271 85 R C -1.239 174.948 176.300 -0.188 0.000 1.043 85 R CA -1.041 54.798 56.100 -0.435 0.000 1.083 85 R CB 0.350 30.504 30.300 -0.244 0.000 0.974 85 R HN 0.314 nan 8.270 nan 0.000 0.436 86 P HA -0.215 nan 4.420 nan 0.000 0.217 86 P C 0.322 177.723 177.300 0.170 0.000 1.148 86 P CA 1.346 64.496 63.100 0.083 0.000 0.828 86 P CB 0.195 31.863 31.700 -0.053 0.000 0.783 87 E N -0.750 119.477 120.200 0.045 0.000 2.204 87 E HA -0.136 4.223 4.350 0.015 0.000 0.195 87 E C 1.790 178.452 176.600 0.104 0.000 0.990 87 E CA 0.712 57.153 56.400 0.068 0.000 0.821 87 E CB -0.515 29.200 29.700 0.024 0.000 0.750 87 E HN 0.304 nan 8.360 nan 0.000 0.477 88 L N -0.251 121.010 121.223 0.064 0.000 2.275 88 L HA -0.144 4.205 4.340 0.015 0.000 0.215 88 L C 1.780 178.711 176.870 0.102 0.000 1.119 88 L CA 0.751 55.626 54.840 0.059 0.000 0.790 88 L CB -0.363 41.680 42.059 -0.027 0.000 0.919 88 L HN 0.193 nan 8.230 nan 0.000 0.443 89 Y N 0.227 120.632 120.300 0.175 0.000 2.352 89 Y HA -0.200 4.354 4.550 0.006 0.000 0.292 89 Y C 2.313 178.353 175.900 0.233 0.000 1.136 89 Y CA 0.853 59.056 58.100 0.172 0.000 1.227 89 Y CB -0.331 38.142 38.460 0.022 0.000 0.991 89 Y HN 0.237 nan 8.280 nan 0.000 0.545 90 D N 0.043 120.621 120.400 0.298 0.000 2.144 90 D HA -0.136 4.513 4.640 0.015 0.000 0.200 90 D C 2.129 178.562 176.300 0.221 0.000 0.978 90 D CA 1.114 55.250 54.000 0.226 0.000 0.833 90 D CB -0.405 40.487 40.800 0.153 0.000 0.961 90 D HN 0.332 nan 8.370 nan 0.000 0.470 91 L N -0.838 120.535 121.223 0.250 0.000 2.093 91 L HA -0.082 4.267 4.340 0.015 0.000 0.208 91 L C 2.417 179.463 176.870 0.292 0.000 1.085 91 L CA 0.697 55.699 54.840 0.269 0.000 0.755 91 L CB -0.377 41.869 42.059 0.312 0.000 0.904 91 L HN 0.131 nan 8.230 nan 0.000 0.435 92 W N 0.846 122.186 121.300 0.067 0.000 2.335 92 W HA -0.266 4.398 4.660 0.006 0.000 0.311 92 W C 2.341 178.810 176.519 -0.082 0.000 1.213 92 W CA 1.388 58.525 57.345 -0.347 0.000 1.274 92 W CB -0.083 29.195 29.460 -0.303 0.000 1.148 92 W HN 0.028 nan 8.180 nan 0.000 0.498 93 L N 1.060 122.502 121.223 0.365 0.000 2.056 93 L HA -0.168 4.181 4.340 0.015 0.000 0.207 93 L C 1.866 178.741 176.870 0.008 0.000 1.078 93 L CA 2.273 57.244 54.840 0.218 0.000 0.749 93 L CB -1.144 41.112 42.059 0.330 0.000 0.901 93 L HN -0.113 nan 8.230 nan 0.000 0.433 94 D N -0.098 120.320 120.400 0.030 0.000 2.123 94 D HA -0.165 4.484 4.640 0.015 0.000 0.196 94 D C 2.188 178.418 176.300 -0.118 0.000 0.992 94 D CA 1.541 55.523 54.000 -0.029 0.000 0.833 94 D CB -0.181 40.619 40.800 0.000 0.000 0.954 94 D HN 0.480 nan 8.370 nan 0.000 0.455 95 A N 0.604 123.328 122.820 -0.159 0.000 1.930 95 A HA -0.116 4.213 4.320 0.015 0.000 0.217 95 A C 2.140 179.607 177.584 -0.195 0.000 1.175 95 A CA 0.866 52.751 52.037 -0.254 0.000 0.627 95 A CB -0.638 18.053 19.000 -0.516 0.000 0.815 95 A HN 0.231 nan 8.150 nan 0.000 0.443 96 L N -0.351 120.744 121.223 -0.214 0.000 2.017 96 L HA -0.109 4.240 4.340 0.015 0.000 0.208 96 L C 2.143 178.809 176.870 -0.341 0.000 1.073 96 L CA 1.604 56.232 54.840 -0.353 0.000 0.745 96 L CB -0.462 41.154 42.059 -0.738 0.000 0.894 96 L HN 0.275 nan 8.230 nan 0.000 0.432 97 L N -0.916 120.145 121.223 -0.270 0.000 2.083 97 L HA -0.237 4.112 4.340 0.015 0.000 0.209 97 L C 2.554 179.322 176.870 -0.170 0.000 1.083 97 L CA 2.184 56.889 54.840 -0.224 0.000 0.752 97 L CB -0.947 41.042 42.059 -0.116 0.000 0.899 97 L HN 0.507 nan 8.230 nan 0.000 0.433 98 M N -0.626 118.869 119.600 -0.175 0.000 2.086 98 M HA -0.184 4.305 4.480 0.015 0.000 0.261 98 M C 2.283 178.544 176.300 -0.064 0.000 1.067 98 M CA 1.979 57.162 55.300 -0.196 0.000 1.116 98 M CB -0.041 32.290 32.600 -0.448 0.000 1.348 98 M HN 0.192 nan 8.290 nan 0.000 0.407 99 A N -0.522 122.305 122.820 0.012 0.000 1.933 99 A HA -0.112 4.217 4.320 0.015 0.000 0.218 99 A C 2.028 179.787 177.584 0.291 0.000 1.175 99 A CA 1.789 53.908 52.037 0.138 0.000 0.628 99 A CB -1.079 17.797 19.000 -0.208 0.000 0.814 99 A HN 0.422 nan 8.150 nan 0.000 0.444 100 V N -0.188 119.784 119.914 0.097 0.000 2.295 100 V HA -0.245 3.884 4.120 0.015 0.000 0.246 100 V C 3.053 179.162 176.094 0.025 0.000 1.049 100 V CA 1.915 64.216 62.300 0.002 0.000 1.024 100 V CB -1.191 30.402 31.823 -0.384 0.000 0.648 100 V HN 0.611 nan 8.190 nan 0.000 0.447 101 A N -0.465 122.348 122.820 -0.011 0.000 1.972 101 A HA -0.247 4.082 4.320 0.015 0.000 0.219 101 A C 2.126 179.704 177.584 -0.010 0.000 1.169 101 A CA 1.939 53.969 52.037 -0.011 0.000 0.635 101 A CB -0.415 18.563 19.000 -0.036 0.000 0.810 101 A HN 0.659 nan 8.150 nan 0.000 0.446 102 E N -2.004 118.205 120.200 0.014 0.000 2.299 102 E HA -0.067 4.292 4.350 0.015 0.000 0.193 102 E C 1.173 177.604 176.600 -0.282 0.000 0.998 102 E CA 0.925 57.269 56.400 -0.094 0.000 0.851 102 E CB -0.005 29.674 29.700 -0.035 0.000 0.795 102 E HN 0.856 nan 8.360 nan 0.000 0.492 103 H N -1.105 117.992 119.070 0.046 0.000 3.046 103 H HA 0.112 4.676 4.556 0.014 0.000 0.262 103 H C -0.297 175.003 175.328 -0.047 0.000 1.044 103 H CA -0.103 55.955 56.048 0.017 0.000 1.209 103 H CB 0.798 30.609 29.762 0.081 0.000 1.507 103 H HN -0.102 nan 8.280 nan 0.000 0.507 104 D N 1.033 121.459 120.400 0.043 0.000 2.412 104 D HA 0.039 4.688 4.640 0.015 0.000 0.224 104 D C 1.230 177.539 176.300 0.014 0.000 1.093 104 D CA -0.520 53.493 54.000 0.020 0.000 0.850 104 D CB 0.727 41.556 40.800 0.049 0.000 1.046 104 D HN 0.392 nan 8.370 nan 0.000 0.507 105 R N 2.292 122.794 120.500 0.003 0.000 2.193 105 R HA -0.067 4.282 4.340 0.015 0.000 0.229 105 R C -0.150 176.155 176.300 0.007 0.000 1.110 105 R CA 0.937 57.036 56.100 -0.003 0.000 0.988 105 R CB 0.082 30.378 30.300 -0.006 0.000 0.871 105 R HN 0.161 nan 8.270 nan 0.000 0.458 106 D N 0.456 120.867 120.400 0.018 0.000 2.340 106 D HA 0.041 4.690 4.640 0.015 0.000 0.217 106 D C -0.134 176.188 176.300 0.038 0.000 1.081 106 D CA -0.156 53.858 54.000 0.024 0.000 0.842 106 D CB 0.029 40.844 40.800 0.024 0.000 0.934 106 D HN 0.175 nan 8.370 nan 0.000 0.511 107 C N 3.000 122.327 119.300 0.045 0.000 2.596 107 C HA 0.167 4.636 4.460 0.015 0.000 0.414 107 C C 0.291 175.308 174.990 0.045 0.000 1.396 107 C CA 0.056 59.111 59.018 0.062 0.000 1.698 107 C CB -1.102 26.669 27.740 0.052 0.000 2.572 107 C HN 0.421 nan 8.230 nan 0.000 0.604 108 D N 3.332 123.765 120.400 0.056 0.000 2.744 108 D HA 0.497 5.146 4.640 0.015 0.000 0.304 108 D C 0.441 176.772 176.300 0.051 0.000 1.179 108 D CA -0.090 53.935 54.000 0.041 0.000 1.024 108 D CB 0.922 41.741 40.800 0.031 0.000 1.453 108 D HN 0.421 nan 8.370 nan 0.000 0.529 109 A N -0.220 122.623 122.820 0.039 0.000 1.908 109 A HA -0.196 4.133 4.320 0.015 0.000 0.218 109 A C 1.764 179.379 177.584 0.052 0.000 1.181 109 A CA 1.546 53.607 52.037 0.041 0.000 0.627 109 A CB -0.818 18.200 19.000 0.029 0.000 0.818 109 A HN 0.565 nan 8.150 nan 0.000 0.445 110 E N -0.414 119.812 120.200 0.044 0.000 2.077 110 E HA -0.142 4.217 4.350 0.015 0.000 0.193 110 E C 2.164 178.800 176.600 0.061 0.000 0.989 110 E CA 1.783 58.208 56.400 0.041 0.000 0.800 110 E CB -0.696 29.019 29.700 0.026 0.000 0.746 110 E HN 0.650 nan 8.360 nan 0.000 0.452 111 T N 1.260 115.866 114.554 0.087 0.000 2.708 111 T HA -0.120 4.239 4.350 0.015 0.000 0.266 111 T C 1.968 176.822 174.700 0.258 0.000 1.037 111 T CA 1.083 63.273 62.100 0.151 0.000 1.146 111 T CB -0.136 68.842 68.868 0.182 0.000 0.865 111 T HN 0.145 nan 8.240 nan 0.000 0.435 112 R N 0.744 121.366 120.500 0.203 0.000 2.081 112 R HA -0.090 4.259 4.340 0.015 0.000 0.235 112 R C 2.385 178.801 176.300 0.193 0.000 1.131 112 R CA 1.602 57.825 56.100 0.206 0.000 0.960 112 R CB -0.393 29.970 30.300 0.104 0.000 0.856 112 R HN 0.365 nan 8.270 nan 0.000 0.436 113 D N 0.342 120.818 120.400 0.126 0.000 2.117 113 D HA -0.104 4.545 4.640 0.015 0.000 0.197 113 D C 1.783 178.140 176.300 0.095 0.000 0.987 113 D CA 1.430 55.487 54.000 0.095 0.000 0.829 113 D CB 0.024 40.860 40.800 0.060 0.000 0.961 113 D HN 0.224 nan 8.370 nan 0.000 0.460 114 A N -0.454 122.409 122.820 0.072 0.000 1.902 114 A HA -0.132 4.197 4.320 0.015 0.000 0.217 114 A C 2.151 179.736 177.584 0.002 0.000 1.181 114 A CA 1.316 53.351 52.037 -0.004 0.000 0.623 114 A CB -1.355 17.597 19.000 -0.080 0.000 0.818 114 A HN 0.468 nan 8.150 nan 0.000 0.443 115 W N -0.171 121.142 121.300 0.022 0.000 2.335 115 W HA -0.132 4.537 4.660 0.014 0.000 0.311 115 W C 2.705 179.252 176.519 0.047 0.000 1.213 115 W CA 1.640 59.001 57.345 0.028 0.000 1.274 115 W CB -0.158 29.317 29.460 0.025 0.000 1.148 115 W HN 0.235 nan 8.180 nan 0.000 0.498 116 R N -0.326 120.347 120.500 0.288 0.000 2.081 116 R HA -0.179 4.170 4.340 0.015 0.000 0.235 116 R C 1.788 178.175 176.300 0.146 0.000 1.131 116 R CA 1.685 57.904 56.100 0.199 0.000 0.960 116 R CB -0.748 29.639 30.300 0.145 0.000 0.856 116 R HN 0.146 nan 8.270 nan 0.000 0.436 117 D N 0.259 120.722 120.400 0.104 0.000 2.084 117 D HA -0.100 4.549 4.640 0.015 0.000 0.196 117 D C 1.850 178.185 176.300 0.059 0.000 0.985 117 D CA 1.027 55.065 54.000 0.064 0.000 0.826 117 D CB 0.053 40.873 40.800 0.033 0.000 0.978 117 D HN -0.061 nan 8.370 nan 0.000 0.456 118 V N 0.895 120.832 119.914 0.038 0.000 2.307 118 V HA -0.209 3.920 4.120 0.015 0.000 0.245 118 V C 2.627 178.770 176.094 0.083 0.000 1.045 118 V CA 1.361 63.669 62.300 0.013 0.000 1.024 118 V CB -0.404 31.360 31.823 -0.098 0.000 0.651 118 V HN 0.277 nan 8.190 nan 0.000 0.449 119 M N 0.359 120.053 119.600 0.158 0.000 2.175 119 M HA -0.041 4.448 4.480 0.015 0.000 0.264 119 M C 2.363 178.746 176.300 0.139 0.000 1.063 119 M CA 1.914 57.343 55.300 0.214 0.000 1.119 119 M CB -1.727 31.114 32.600 0.402 0.000 1.377 119 M HN 0.455 nan 8.290 nan 0.000 0.415 120 G N 0.387 109.264 108.800 0.128 0.000 2.450 120 G HA2 -0.224 3.745 3.960 0.015 0.000 0.220 120 G HA3 -0.224 3.745 3.960 0.015 0.000 0.220 120 G C 1.814 176.743 174.900 0.048 0.000 1.130 120 G CA 0.583 45.732 45.100 0.081 0.000 0.760 120 G HN 0.415 nan 8.290 nan 0.000 0.557 121 R N -0.037 120.511 120.500 0.080 0.000 2.073 121 R HA -0.016 4.333 4.340 0.015 0.000 0.234 121 R C 2.920 179.276 176.300 0.094 0.000 1.134 121 R CA 1.248 57.422 56.100 0.123 0.000 0.952 121 R CB -0.607 29.816 30.300 0.205 0.000 0.850 121 R HN 0.336 nan 8.270 nan 0.000 0.433 122 G N 0.827 109.651 108.800 0.041 0.000 2.403 122 G HA2 -0.171 3.798 3.960 0.015 0.000 0.216 122 G HA3 -0.171 3.798 3.960 0.015 0.000 0.216 122 G C 1.469 176.225 174.900 -0.240 0.000 1.154 122 G CA 0.321 45.308 45.100 -0.189 0.000 0.784 122 G HN 0.132 nan 8.290 nan 0.000 0.538 123 I N 1.485 121.938 120.570 -0.196 0.000 2.208 123 I HA -0.228 3.951 4.170 0.015 0.000 0.245 123 I C 3.274 179.206 176.117 -0.308 0.000 1.097 123 I CA 0.972 62.083 61.300 -0.316 0.000 1.363 123 I CB -0.134 37.749 38.000 -0.195 0.000 1.051 123 I HN 0.247 nan 8.210 nan 0.000 0.413 124 A N 0.341 123.060 122.820 -0.170 0.000 1.908 124 A HA -0.169 4.160 4.320 0.015 0.000 0.218 124 A C 2.421 179.913 177.584 -0.153 0.000 1.181 124 A CA 1.913 53.869 52.037 -0.134 0.000 0.627 124 A CB -0.961 18.004 19.000 -0.059 0.000 0.818 124 A HN 0.253 nan 8.150 nan 0.000 0.445 125 V N 0.173 119.992 119.914 -0.158 0.000 2.295 125 V HA -0.279 3.850 4.120 0.015 0.000 0.246 125 V C 2.431 178.492 176.094 -0.054 0.000 1.049 125 V CA 2.081 64.308 62.300 -0.121 0.000 1.024 125 V CB -0.729 30.973 31.823 -0.202 0.000 0.648 125 V HN 0.577 nan 8.190 nan 0.000 0.447 126 I N -0.374 120.094 120.570 -0.171 0.000 2.179 126 I HA -0.279 3.900 4.170 0.015 0.000 0.242 126 I C 2.575 178.618 176.117 -0.123 0.000 1.088 126 I CA 1.741 62.947 61.300 -0.156 0.000 1.357 126 I CB -0.467 37.303 38.000 -0.383 0.000 1.051 126 I HN 0.248 nan 8.210 nan 0.000 0.409 127 K N 0.658 120.879 120.400 -0.298 0.000 2.103 127 K HA -0.180 4.149 4.320 0.015 0.000 0.207 127 K C 2.232 178.807 176.600 -0.042 0.000 1.048 127 K CA 1.853 58.029 56.287 -0.185 0.000 0.930 127 K CB -0.270 32.096 32.500 -0.224 0.000 0.716 127 K HN 0.431 nan 8.250 nan 0.000 0.444 128 S N -0.087 115.542 115.700 -0.118 0.000 2.447 128 S HA -0.150 4.329 4.470 0.015 0.000 0.233 128 S C 1.609 176.044 174.600 -0.276 0.000 1.006 128 S CA 0.776 58.849 58.200 -0.211 0.000 0.957 128 S CB -0.369 62.633 63.200 -0.330 0.000 0.773 128 S HN 0.331 nan 8.310 nan 0.000 0.507 129 Y N -0.195 120.109 120.300 0.007 0.000 2.466 129 Y HA 0.245 4.803 4.550 0.014 0.000 0.272 129 Y C 1.958 177.889 175.900 0.052 0.000 1.169 129 Y CA -0.337 57.773 58.100 0.016 0.000 1.285 129 Y CB -0.353 38.104 38.460 -0.005 0.000 1.078 129 Y HN 0.340 nan 8.280 nan 0.000 0.523 130 Y N 0.507 120.866 120.300 0.097 0.000 2.081 130 Y HA -0.203 4.369 4.550 0.036 0.000 0.280 130 Y C 2.203 178.150 175.900 0.077 0.000 1.163 130 Y CA 1.920 60.079 58.100 0.099 0.000 1.135 130 Y CB -0.538 37.974 38.460 0.087 0.000 0.970 130 Y HN 0.004 nan 8.280 nan 0.000 0.498 131 G N -0.196 108.576 108.800 -0.046 0.000 3.371 131 G HA2 0.202 4.171 3.960 0.015 0.000 0.248 131 G HA3 0.202 4.171 3.960 0.015 0.000 0.248 131 G C 0.167 175.030 174.900 -0.062 0.000 1.161 131 G CA 0.272 45.298 45.100 -0.122 0.000 0.796 131 G HN 0.479 nan 8.290 nan 0.000 0.539 132 S N 0.000 115.687 115.700 -0.022 0.000 2.498 132 S HA 0.000 4.479 4.470 0.015 0.000 0.327 132 S CA 0.000 58.216 58.200 0.027 0.000 1.107 132 S CB 0.000 63.285 63.200 0.141 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517