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 1bi3_1_B DATA FIRST_RESID 4 DATA SEQUENCE LVDTTEMYLR TIYELEEEGV TPLRARIAER LEQSGPTVSQ TVARMERDGL DATA SEQUENCE VVVASDRSLQ MTPTGRTLAT AVMRKHRLAE RLLTDIIGLD INKVHDEAXR DATA SEQUENCE WEHVMSDEVE RRLVKVLKDV SRSPFGNPIP GLDELGV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.950 176.870 0.133 0.000 1.165 4 L CA 0.000 54.890 54.840 0.083 0.000 0.813 4 L CB 0.000 42.084 42.059 0.041 0.000 0.961 5 V N 2.244 122.178 119.914 0.035 0.000 2.159 5 V HA 0.152 4.272 4.120 -0.000 0.000 0.296 5 V C 0.415 176.380 176.094 -0.214 0.000 1.762 5 V CA -0.358 61.840 62.300 -0.170 0.000 1.708 5 V CB -1.529 30.206 31.823 -0.147 0.000 1.484 5 V HN 0.778 nan 8.190 nan 0.000 0.512 6 D N 1.158 121.517 120.400 -0.068 0.000 2.372 6 D HA 0.140 4.780 4.640 -0.000 0.000 0.243 6 D C 1.296 177.572 176.300 -0.039 0.000 1.121 6 D CA 0.121 54.105 54.000 -0.027 0.000 0.898 6 D CB 1.948 42.777 40.800 0.048 0.000 1.202 6 D HN 0.216 nan 8.370 nan 0.000 0.428 7 T N 0.638 115.180 114.554 -0.021 0.000 2.978 7 T HA -0.067 4.283 4.350 -0.000 0.000 0.262 7 T C 1.919 176.673 174.700 0.090 0.000 1.063 7 T CA 0.836 62.959 62.100 0.037 0.000 1.140 7 T CB 0.035 68.880 68.868 -0.038 0.000 0.886 7 T HN 0.372 nan 8.240 nan 0.000 0.470 8 T N 2.329 116.885 114.554 0.003 0.000 2.684 8 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 8 T C 1.914 176.698 174.700 0.141 0.000 1.036 8 T CA 1.268 63.380 62.100 0.020 0.000 1.148 8 T CB -0.268 68.599 68.868 -0.002 0.000 0.863 8 T HN 0.514 nan 8.240 nan 0.000 0.436 9 E N 0.514 120.807 120.200 0.155 0.000 2.110 9 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 9 E C 2.145 178.897 176.600 0.254 0.000 0.988 9 E CA 0.960 57.480 56.400 0.201 0.000 0.804 9 E CB -0.238 29.630 29.700 0.279 0.000 0.745 9 E HN 0.475 nan 8.360 nan 0.000 0.458 10 M N -0.179 119.610 119.600 0.315 0.000 2.132 10 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 10 M C 1.637 178.066 176.300 0.216 0.000 1.065 10 M CA 1.498 56.966 55.300 0.279 0.000 1.122 10 M CB -0.008 32.742 32.600 0.249 0.000 1.365 10 M HN 0.052 nan 8.290 nan 0.000 0.411 11 Y N 0.699 121.035 120.300 0.060 0.000 2.163 11 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 11 Y C 2.101 178.032 175.900 0.052 0.000 1.136 11 Y CA 1.577 59.705 58.100 0.046 0.000 1.147 11 Y CB -0.687 37.794 38.460 0.036 0.000 0.987 11 Y HN 0.206 nan 8.280 nan 0.000 0.509 12 L N -0.198 121.153 121.223 0.213 0.000 2.046 12 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 12 L C 2.501 179.443 176.870 0.121 0.000 1.077 12 L CA 1.875 56.802 54.840 0.145 0.000 0.747 12 L CB -0.510 41.620 42.059 0.117 0.000 0.896 12 L HN 0.210 nan 8.230 nan 0.000 0.432 13 R N -0.550 119.999 120.500 0.081 0.000 2.115 13 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 13 R C 1.852 178.189 176.300 0.062 0.000 1.111 13 R CA 1.722 57.840 56.100 0.031 0.000 0.976 13 R CB -1.503 28.765 30.300 -0.054 0.000 0.870 13 R HN 0.048 nan 8.270 nan 0.000 0.445 14 T N 0.953 115.527 114.554 0.034 0.000 2.821 14 T HA 0.088 4.438 4.350 -0.000 0.000 0.267 14 T C 1.760 176.470 174.700 0.017 0.000 1.046 14 T CA 1.439 63.534 62.100 -0.008 0.000 1.139 14 T CB -0.175 68.633 68.868 -0.100 0.000 0.871 14 T HN 0.150 nan 8.240 nan 0.000 0.454 15 I N -0.229 120.370 120.570 0.048 0.000 2.315 15 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 15 I C 2.177 178.334 176.117 0.068 0.000 1.117 15 I CA 1.187 62.516 61.300 0.049 0.000 1.404 15 I CB -0.310 37.732 38.000 0.070 0.000 1.071 15 I HN 0.198 nan 8.210 nan 0.000 0.419 16 Y N 1.656 121.953 120.300 -0.006 0.000 2.097 16 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 16 Y C 2.601 178.493 175.900 -0.014 0.000 1.152 16 Y CA 2.135 60.232 58.100 -0.005 0.000 1.136 16 Y CB -0.184 38.273 38.460 -0.005 0.000 0.975 16 Y HN 0.130 nan 8.280 nan 0.000 0.498 17 E N -0.029 120.288 120.200 0.196 0.000 2.049 17 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 17 E C 2.200 178.805 176.600 0.008 0.000 1.007 17 E CA 1.941 58.401 56.400 0.098 0.000 0.809 17 E CB -0.405 29.328 29.700 0.055 0.000 0.749 17 E HN 0.528 nan 8.360 nan 0.000 0.450 18 L N 0.598 121.817 121.223 -0.008 0.000 2.013 18 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 18 L C 2.519 179.358 176.870 -0.053 0.000 1.073 18 L CA 1.548 56.370 54.840 -0.030 0.000 0.753 18 L CB -0.545 41.497 42.059 -0.028 0.000 0.890 18 L HN 0.222 nan 8.230 nan 0.000 0.432 19 E N -0.069 120.082 120.200 -0.082 0.000 2.085 19 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 19 E C 2.091 178.610 176.600 -0.136 0.000 0.994 19 E CA 1.382 57.708 56.400 -0.123 0.000 0.801 19 E CB -0.102 29.481 29.700 -0.196 0.000 0.743 19 E HN 0.462 nan 8.360 nan 0.000 0.453 20 E N 0.592 120.698 120.200 -0.157 0.000 2.265 20 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 20 E C 1.273 177.842 176.600 -0.053 0.000 0.996 20 E CA 0.843 57.175 56.400 -0.112 0.000 0.832 20 E CB 0.166 29.834 29.700 -0.053 0.000 0.756 20 E HN 0.284 nan 8.360 nan 0.000 0.491 21 E N -1.378 118.794 120.200 -0.045 0.000 2.474 21 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 21 E C 0.946 177.525 176.600 -0.035 0.000 1.041 21 E CA 0.350 56.730 56.400 -0.033 0.000 0.874 21 E CB 0.696 30.377 29.700 -0.031 0.000 0.914 21 E HN 0.363 nan 8.360 nan 0.000 0.498 22 G N 1.270 110.044 108.800 -0.045 0.000 2.132 22 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.234 22 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.234 22 G C 0.230 175.109 174.900 -0.035 0.000 0.989 22 G CA 0.114 45.190 45.100 -0.040 0.000 0.676 22 G HN 0.147 nan 8.290 nan 0.000 0.522 23 V N 1.045 120.938 119.914 -0.036 0.000 2.644 23 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 23 V C 0.997 177.073 176.094 -0.031 0.000 1.053 23 V CA 0.054 62.336 62.300 -0.031 0.000 0.987 23 V CB 1.686 33.491 31.823 -0.030 0.000 1.006 23 V HN 0.300 nan 8.190 nan 0.000 0.472 24 T N 6.421 120.960 114.554 -0.025 0.000 2.761 24 T HA 0.232 4.582 4.350 -0.000 0.000 0.296 24 T C -2.442 172.247 174.700 -0.019 0.000 0.934 24 T CA -0.839 61.248 62.100 -0.021 0.000 1.091 24 T CB 0.927 69.786 68.868 -0.016 0.000 0.896 24 T HN 0.458 nan 8.240 nan 0.000 0.515 25 P HA 0.169 nan 4.420 nan 0.000 0.258 25 P C -0.678 176.621 177.300 -0.003 0.000 1.563 25 P CA 0.092 63.185 63.100 -0.010 0.000 1.241 25 P CB -0.215 31.483 31.700 -0.002 0.000 1.811 26 L N 2.494 123.712 121.223 -0.008 0.000 2.325 26 L HA 0.363 4.703 4.340 -0.000 0.000 0.279 26 L C 1.878 178.748 176.870 -0.000 0.000 1.054 26 L CA -0.731 54.108 54.840 -0.002 0.000 0.804 26 L CB 1.275 43.331 42.059 -0.005 0.000 1.200 26 L HN 0.174 nan 8.230 nan 0.000 0.436 27 R N 1.798 122.306 120.500 0.013 0.000 2.139 27 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 27 R C 1.947 178.251 176.300 0.007 0.000 1.145 27 R CA 1.601 57.714 56.100 0.022 0.000 0.976 27 R CB -0.287 30.035 30.300 0.038 0.000 0.866 27 R HN 0.852 nan 8.270 nan 0.000 0.449 28 A N 0.622 123.442 122.820 0.001 0.000 2.014 28 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 28 A C 1.892 179.465 177.584 -0.017 0.000 1.163 28 A CA 0.843 52.878 52.037 -0.005 0.000 0.652 28 A CB -0.082 18.916 19.000 -0.003 0.000 0.808 28 A HN 0.048 nan 8.150 nan 0.000 0.449 29 R N -0.196 120.291 120.500 -0.022 0.000 2.093 29 R HA 0.114 4.454 4.340 -0.000 0.000 0.224 29 R C 1.889 178.157 176.300 -0.054 0.000 1.101 29 R CA 0.966 57.046 56.100 -0.032 0.000 0.979 29 R CB -0.730 29.552 30.300 -0.029 0.000 0.877 29 R HN 0.638 nan 8.270 nan 0.000 0.441 30 I N 0.508 121.037 120.570 -0.068 0.000 2.252 30 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 30 I C 2.460 178.491 176.117 -0.145 0.000 1.102 30 I CA 1.162 62.381 61.300 -0.136 0.000 1.385 30 I CB -0.508 37.394 38.000 -0.164 0.000 1.064 30 I HN 0.052 nan 8.210 nan 0.000 0.414 31 A N 0.719 123.491 122.820 -0.080 0.000 1.859 31 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 31 A C 2.326 179.881 177.584 -0.048 0.000 1.198 31 A CA 2.328 54.336 52.037 -0.047 0.000 0.629 31 A CB -0.883 18.111 19.000 -0.010 0.000 0.830 31 A HN 0.512 nan 8.150 nan 0.000 0.446 32 E N -1.016 119.161 120.200 -0.040 0.000 2.118 32 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 32 E C 2.247 178.822 176.600 -0.041 0.000 0.992 32 E CA 1.468 57.848 56.400 -0.033 0.000 0.804 32 E CB -0.066 29.618 29.700 -0.027 0.000 0.741 32 E HN 0.413 nan 8.360 nan 0.000 0.458 33 R N 0.341 120.806 120.500 -0.058 0.000 2.090 33 R HA 0.008 4.347 4.340 -0.000 0.000 0.228 33 R C 2.060 178.321 176.300 -0.064 0.000 1.110 33 R CA 1.118 57.182 56.100 -0.059 0.000 0.973 33 R CB -0.192 30.067 30.300 -0.070 0.000 0.869 33 R HN 0.253 nan 8.270 nan 0.000 0.440 34 L N -0.408 120.759 121.223 -0.095 0.000 2.567 34 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 34 L C 0.360 177.206 176.870 -0.039 0.000 1.119 34 L CA 0.386 55.172 54.840 -0.089 0.000 0.871 34 L CB 0.011 41.958 42.059 -0.187 0.000 1.036 34 L HN 0.157 nan 8.230 nan 0.000 0.459 35 E N -1.250 118.930 120.200 -0.032 0.000 4.250 35 E HA -0.260 4.090 4.350 -0.000 0.000 0.325 35 E C 0.321 176.922 176.600 0.000 0.000 0.640 35 E CA 1.197 57.590 56.400 -0.012 0.000 1.343 35 E CB -0.739 28.959 29.700 -0.003 0.000 1.759 35 E HN 0.541 nan 8.360 nan 0.000 0.401 36 Q N 1.051 120.855 119.800 0.007 0.000 2.432 36 Q HA 0.268 4.608 4.340 -0.000 0.000 0.264 36 Q C 0.304 176.323 176.000 0.032 0.000 1.035 36 Q CA 0.595 56.419 55.803 0.036 0.000 0.908 36 Q CB 0.697 29.486 28.738 0.085 0.000 1.280 36 Q HN 0.301 nan 8.270 nan 0.000 0.455 37 S N 0.173 115.896 115.700 0.038 0.000 2.600 37 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 37 S C 1.260 175.884 174.600 0.041 0.000 1.325 37 S CA -0.502 57.716 58.200 0.032 0.000 1.002 37 S CB 0.978 64.194 63.200 0.027 0.000 0.921 37 S HN 0.807 nan 8.310 nan 0.000 0.554 38 G N 1.334 110.152 108.800 0.030 0.000 2.476 38 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 38 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 38 G C -1.066 173.858 174.900 0.040 0.000 1.164 38 G CA 0.818 45.938 45.100 0.033 0.000 0.768 38 G HN 0.643 nan 8.290 nan 0.000 0.560 39 P HA -0.019 nan 4.420 nan 0.000 0.215 39 P C 2.120 179.443 177.300 0.038 0.000 1.157 39 P CA 1.698 64.815 63.100 0.029 0.000 0.863 39 P CB -0.206 31.507 31.700 0.021 0.000 0.787 40 T N -0.681 113.902 114.554 0.048 0.000 2.720 40 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 40 T C 1.841 176.602 174.700 0.101 0.000 1.037 40 T CA 1.256 63.394 62.100 0.062 0.000 1.144 40 T CB -1.054 67.860 68.868 0.076 0.000 0.864 40 T HN -0.119 nan 8.240 nan 0.000 0.444 41 V N 1.421 121.423 119.914 0.147 0.000 2.295 41 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 41 V C 2.696 178.879 176.094 0.148 0.000 1.049 41 V CA 1.912 64.357 62.300 0.242 0.000 1.024 41 V CB -0.754 31.180 31.823 0.186 0.000 0.648 41 V HN 0.460 nan 8.190 nan 0.000 0.447 42 S N -0.619 115.131 115.700 0.083 0.000 2.370 42 S HA -0.335 4.135 4.470 -0.000 0.000 0.226 42 S C 1.955 176.569 174.600 0.024 0.000 1.033 42 S CA 2.026 60.256 58.200 0.049 0.000 1.011 42 S CB -0.404 62.816 63.200 0.034 0.000 0.852 42 S HN 0.714 nan 8.310 nan 0.000 0.457 43 Q N 0.688 120.496 119.800 0.013 0.000 2.050 43 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 43 Q C 1.890 177.857 176.000 -0.054 0.000 0.980 43 Q CA 1.848 57.642 55.803 -0.015 0.000 0.840 43 Q CB -0.348 28.382 28.738 -0.013 0.000 0.898 43 Q HN 0.516 nan 8.270 nan 0.000 0.424 44 T N 0.362 114.859 114.554 -0.096 0.000 2.812 44 T HA -0.073 4.277 4.350 -0.000 0.000 0.264 44 T C 1.912 176.497 174.700 -0.192 0.000 1.042 44 T CA 1.250 63.202 62.100 -0.246 0.000 1.140 44 T CB -0.205 68.303 68.868 -0.601 0.000 0.870 44 T HN 0.111 nan 8.240 nan 0.000 0.445 45 V N 1.837 121.711 119.914 -0.068 0.000 2.469 45 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 45 V C 2.861 178.950 176.094 -0.009 0.000 1.064 45 V CA 1.592 63.897 62.300 0.008 0.000 1.066 45 V CB -1.199 30.674 31.823 0.083 0.000 0.667 45 V HN 0.530 nan 8.190 nan 0.000 0.461 46 A N 0.043 122.853 122.820 -0.016 0.000 1.877 46 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 46 A C 2.432 180.001 177.584 -0.025 0.000 1.186 46 A CA 1.999 54.028 52.037 -0.014 0.000 0.620 46 A CB -0.558 18.434 19.000 -0.012 0.000 0.822 46 A HN 0.479 nan 8.150 nan 0.000 0.443 47 R N -0.887 119.585 120.500 -0.046 0.000 2.081 47 R HA -0.102 4.237 4.340 -0.000 0.000 0.235 47 R C 2.155 178.429 176.300 -0.043 0.000 1.131 47 R CA 1.868 57.938 56.100 -0.050 0.000 0.960 47 R CB -0.326 29.929 30.300 -0.075 0.000 0.856 47 R HN 0.552 nan 8.270 nan 0.000 0.436 48 M N 0.291 119.861 119.600 -0.051 0.000 2.159 48 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 48 M C 1.911 178.209 176.300 -0.004 0.000 1.063 48 M CA 1.773 57.057 55.300 -0.027 0.000 1.110 48 M CB -0.116 32.472 32.600 -0.019 0.000 1.374 48 M HN 0.216 nan 8.290 nan 0.000 0.411 49 E N 0.023 120.222 120.200 -0.002 0.000 2.051 49 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 49 E C 2.066 178.667 176.600 0.002 0.000 0.991 49 E CA 1.057 57.460 56.400 0.005 0.000 0.799 49 E CB -0.140 29.564 29.700 0.006 0.000 0.748 49 E HN 0.484 nan 8.360 nan 0.000 0.449 50 R N 0.781 121.278 120.500 -0.005 0.000 2.152 50 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 50 R C 1.234 177.532 176.300 -0.004 0.000 1.117 50 R CA 1.146 57.243 56.100 -0.005 0.000 0.981 50 R CB -0.030 30.264 30.300 -0.009 0.000 0.870 50 R HN 0.177 nan 8.270 nan 0.000 0.451 51 D N -0.795 119.602 120.400 -0.005 0.000 2.349 51 D HA 0.052 4.692 4.640 -0.000 0.000 0.215 51 D C 0.943 177.246 176.300 0.004 0.000 1.016 51 D CA 0.824 54.822 54.000 -0.003 0.000 0.870 51 D CB 0.433 41.230 40.800 -0.006 0.000 0.917 51 D HN 0.363 nan 8.370 nan 0.000 0.524 52 G N 1.242 110.046 108.800 0.006 0.000 2.212 52 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.255 52 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.255 52 G C 0.754 175.664 174.900 0.017 0.000 1.062 52 G CA 0.241 45.347 45.100 0.011 0.000 0.815 52 G HN 0.391 nan 8.290 nan 0.000 0.497 53 L N -1.742 119.493 121.223 0.019 0.000 2.556 53 L HA 0.563 4.903 4.340 -0.000 0.000 0.226 53 L C 1.014 177.907 176.870 0.038 0.000 1.089 53 L CA 0.209 55.067 54.840 0.030 0.000 0.864 53 L CB 0.766 42.844 42.059 0.031 0.000 1.067 53 L HN 0.265 nan 8.230 nan 0.000 0.477 54 V N -0.808 119.126 119.914 0.034 0.000 3.204 54 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 54 V C -1.685 174.426 176.094 0.029 0.000 1.328 54 V CA -0.678 61.645 62.300 0.039 0.000 1.035 54 V CB 3.291 35.148 31.823 0.055 0.000 1.095 54 V HN -0.316 nan 8.190 nan 0.000 0.442 55 V N 4.106 124.036 119.914 0.028 0.000 2.841 55 V HA 0.636 4.755 4.120 -0.000 0.000 0.310 55 V C -0.910 175.197 176.094 0.022 0.000 1.090 55 V CA -0.388 61.925 62.300 0.021 0.000 0.930 55 V CB 2.505 34.338 31.823 0.017 0.000 1.014 55 V HN 0.709 nan 8.190 nan 0.000 0.425 56 V N 6.522 126.448 119.914 0.020 0.000 2.353 56 V HA 0.613 4.733 4.120 -0.000 0.000 0.264 56 V C 0.851 176.953 176.094 0.014 0.000 1.049 56 V CA 0.007 62.319 62.300 0.020 0.000 0.896 56 V CB 0.649 32.484 31.823 0.021 0.000 1.025 56 V HN 1.064 nan 8.190 nan 0.000 0.475 57 A N 4.552 127.379 122.820 0.013 0.000 2.387 57 A HA 0.375 4.695 4.320 -0.000 0.000 0.251 57 A C 1.812 179.401 177.584 0.007 0.000 1.113 57 A CA 0.439 52.481 52.037 0.009 0.000 0.794 57 A CB 0.014 19.018 19.000 0.007 0.000 1.069 57 A HN 1.155 nan 8.150 nan 0.000 0.506 58 S N 0.944 116.648 115.700 0.005 0.000 2.422 58 S HA -0.295 4.175 4.470 -0.000 0.000 0.248 58 S C 0.986 175.588 174.600 0.004 0.000 1.069 58 S CA 1.851 60.053 58.200 0.004 0.000 1.214 58 S CB -1.069 62.132 63.200 0.002 0.000 1.122 58 S HN 0.886 nan 8.310 nan 0.000 0.432 59 D N 1.613 122.014 120.400 0.003 0.000 2.396 59 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 59 D C 1.087 177.389 176.300 0.004 0.000 1.224 59 D CA 0.816 54.817 54.000 0.002 0.000 0.894 59 D CB -1.266 39.534 40.800 0.000 0.000 0.939 59 D HN 0.858 nan 8.370 nan 0.000 0.506 60 R N -0.277 120.227 120.500 0.007 0.000 3.741 60 R HA -0.194 4.146 4.340 -0.000 0.000 0.292 60 R C 0.645 176.951 176.300 0.011 0.000 1.176 60 R CA 1.171 57.277 56.100 0.010 0.000 0.794 60 R CB -3.310 26.996 30.300 0.010 0.000 1.213 60 R HN 0.772 nan 8.270 nan 0.000 0.494 61 S N -0.744 114.962 115.700 0.009 0.000 2.616 61 S HA 0.818 5.288 4.470 -0.000 0.000 0.277 61 S C 0.340 174.949 174.600 0.014 0.000 1.234 61 S CA -0.809 57.396 58.200 0.008 0.000 1.028 61 S CB 1.834 65.035 63.200 0.002 0.000 0.988 61 S HN 0.686 nan 8.310 nan 0.000 0.522 62 L N 2.050 123.284 121.223 0.018 0.000 2.257 62 L HA 0.404 4.744 4.340 -0.000 0.000 0.290 62 L C 0.186 177.069 176.870 0.023 0.000 1.044 62 L CA -0.352 54.504 54.840 0.028 0.000 0.810 62 L CB 1.019 43.105 42.059 0.044 0.000 1.193 62 L HN 0.699 nan 8.230 nan 0.000 0.425 63 Q N 3.994 123.807 119.800 0.023 0.000 2.307 63 Q HA 0.494 4.834 4.340 -0.000 0.000 0.262 63 Q C -0.710 175.307 176.000 0.029 0.000 0.961 63 Q CA -0.469 55.346 55.803 0.019 0.000 0.882 63 Q CB 2.752 31.498 28.738 0.013 0.000 1.264 63 Q HN 0.572 nan 8.270 nan 0.000 0.446 64 M N 2.289 121.909 119.600 0.034 0.000 2.180 64 M HA 0.157 4.637 4.480 -0.000 0.000 0.358 64 M C 0.597 176.920 176.300 0.038 0.000 1.233 64 M CA -0.316 55.012 55.300 0.046 0.000 1.114 64 M CB 0.910 33.548 32.600 0.065 0.000 1.594 64 M HN 0.675 nan 8.290 nan 0.000 0.467 65 T N 0.495 115.071 114.554 0.036 0.000 2.701 65 T HA 0.147 4.496 4.350 -0.000 0.000 0.303 65 T C -2.053 172.667 174.700 0.034 0.000 1.030 65 T CA -1.203 60.915 62.100 0.030 0.000 1.010 65 T CB 0.077 68.961 68.868 0.026 0.000 1.007 65 T HN 0.408 nan 8.240 nan 0.000 0.532 66 P HA -0.018 nan 4.420 nan 0.000 0.218 66 P C 1.638 178.959 177.300 0.036 0.000 1.149 66 P CA 0.947 64.067 63.100 0.032 0.000 0.817 66 P CB -0.162 31.553 31.700 0.025 0.000 0.785 67 T N -1.148 113.425 114.554 0.031 0.000 2.701 67 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 67 T C 2.023 176.745 174.700 0.038 0.000 1.040 67 T CA 1.829 63.947 62.100 0.030 0.000 1.147 67 T CB -1.291 67.591 68.868 0.024 0.000 0.865 67 T HN 0.144 nan 8.240 nan 0.000 0.426 68 G N 1.067 109.892 108.800 0.043 0.000 2.442 68 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 68 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 68 G C 1.589 176.531 174.900 0.071 0.000 1.141 68 G CA 0.891 46.024 45.100 0.054 0.000 0.763 68 G HN 0.418 nan 8.290 nan 0.000 0.554 69 R N -0.331 120.214 120.500 0.076 0.000 2.115 69 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 69 R C 2.551 178.908 176.300 0.095 0.000 1.100 69 R CA 1.581 57.746 56.100 0.108 0.000 0.980 69 R CB -0.335 30.025 30.300 0.100 0.000 0.875 69 R HN 0.305 nan 8.270 nan 0.000 0.445 70 T N 1.430 116.020 114.554 0.061 0.000 2.746 70 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 70 T C 1.549 176.264 174.700 0.024 0.000 1.039 70 T CA 1.159 63.284 62.100 0.042 0.000 1.142 70 T CB -0.142 68.745 68.868 0.032 0.000 0.866 70 T HN 0.125 nan 8.240 nan 0.000 0.444 71 L N 1.456 122.696 121.223 0.028 0.000 2.044 71 L HA 0.230 4.570 4.340 -0.000 0.000 0.205 71 L C 2.654 179.521 176.870 -0.005 0.000 1.075 71 L CA 1.810 56.660 54.840 0.016 0.000 0.747 71 L CB -1.243 40.834 42.059 0.031 0.000 0.903 71 L HN 0.203 nan 8.230 nan 0.000 0.435 72 A N -1.303 121.528 122.820 0.019 0.000 1.892 72 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 72 A C 2.267 179.727 177.584 -0.207 0.000 1.188 72 A CA 2.659 54.689 52.037 -0.011 0.000 0.631 72 A CB -1.347 17.735 19.000 0.135 0.000 0.822 72 A HN 0.538 nan 8.150 nan 0.000 0.447 73 T N 0.121 114.571 114.554 -0.172 0.000 2.777 73 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 73 T C 2.247 176.831 174.700 -0.193 0.000 1.040 73 T CA 1.563 63.493 62.100 -0.282 0.000 1.141 73 T CB -0.508 68.340 68.868 -0.034 0.000 0.868 73 T HN 0.633 nan 8.240 nan 0.000 0.444 74 A N 1.079 123.842 122.820 -0.095 0.000 1.908 74 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 74 A C 2.595 180.134 177.584 -0.075 0.000 1.181 74 A CA 1.503 53.504 52.037 -0.060 0.000 0.627 74 A CB -1.120 17.864 19.000 -0.027 0.000 0.818 74 A HN 0.349 nan 8.150 nan 0.000 0.445 75 V N -0.194 119.661 119.914 -0.099 0.000 2.295 75 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 75 V C 2.687 178.710 176.094 -0.118 0.000 1.049 75 V CA 2.045 64.278 62.300 -0.113 0.000 1.024 75 V CB -0.622 31.126 31.823 -0.124 0.000 0.648 75 V HN 0.507 nan 8.190 nan 0.000 0.447 76 M N -0.637 118.837 119.600 -0.210 0.000 2.159 76 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 76 M C 2.267 178.537 176.300 -0.051 0.000 1.063 76 M CA 1.610 56.792 55.300 -0.198 0.000 1.110 76 M CB -1.333 30.970 32.600 -0.496 0.000 1.374 76 M HN 0.306 nan 8.290 nan 0.000 0.411 77 R N 0.674 121.126 120.500 -0.079 0.000 2.073 77 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 77 R C 2.074 178.382 176.300 0.013 0.000 1.134 77 R CA 1.637 57.724 56.100 -0.022 0.000 0.952 77 R CB 0.008 30.290 30.300 -0.031 0.000 0.850 77 R HN 0.313 nan 8.270 nan 0.000 0.433 78 K N -1.148 119.259 120.400 0.013 0.000 2.097 78 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 78 K C 2.078 178.713 176.600 0.058 0.000 1.050 78 K CA 1.663 57.971 56.287 0.034 0.000 0.938 78 K CB -0.353 32.161 32.500 0.024 0.000 0.718 78 K HN 0.325 nan 8.250 nan 0.000 0.442 79 H N 1.341 120.390 119.070 -0.034 0.000 2.267 79 H HA -0.045 4.511 4.556 -0.000 0.000 0.297 79 H C 1.916 177.247 175.328 0.004 0.000 1.080 79 H CA 1.894 57.927 56.048 -0.025 0.000 1.278 79 H CB 0.215 29.951 29.762 -0.042 0.000 1.365 79 H HN 0.028 nan 8.280 nan 0.000 0.489 80 R N -0.591 119.955 120.500 0.076 0.000 2.115 80 R HA -0.071 4.268 4.340 -0.000 0.000 0.230 80 R C 2.089 178.369 176.300 -0.034 0.000 1.111 80 R CA 0.948 57.063 56.100 0.024 0.000 0.976 80 R CB -0.121 30.234 30.300 0.091 0.000 0.870 80 R HN 0.259 nan 8.270 nan 0.000 0.445 81 L N 0.612 121.827 121.223 -0.012 0.000 2.093 81 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 81 L C 2.385 179.242 176.870 -0.021 0.000 1.085 81 L CA 1.627 56.462 54.840 -0.009 0.000 0.755 81 L CB -1.128 40.939 42.059 0.014 0.000 0.904 81 L HN 0.132 nan 8.230 nan 0.000 0.435 82 A N -0.733 122.071 122.820 -0.027 0.000 1.877 82 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 82 A C 2.164 179.640 177.584 -0.180 0.000 1.186 82 A CA 1.599 53.617 52.037 -0.033 0.000 0.620 82 A CB -0.486 18.512 19.000 -0.002 0.000 0.822 82 A HN 0.504 nan 8.150 nan 0.000 0.443 83 E N -0.569 119.489 120.200 -0.237 0.000 2.118 83 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 83 E C 2.303 178.783 176.600 -0.200 0.000 0.992 83 E CA 1.001 57.253 56.400 -0.247 0.000 0.804 83 E CB -0.192 29.381 29.700 -0.212 0.000 0.741 83 E HN 0.435 nan 8.360 nan 0.000 0.458 84 R N 0.427 120.840 120.500 -0.145 0.000 2.075 84 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 84 R C 2.523 178.770 176.300 -0.087 0.000 1.126 84 R CA 0.676 56.708 56.100 -0.114 0.000 0.963 84 R CB -0.631 29.624 30.300 -0.075 0.000 0.858 84 R HN 0.183 nan 8.270 nan 0.000 0.435 85 L N 1.374 122.559 121.223 -0.063 0.000 1.994 85 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 85 L C 2.112 178.948 176.870 -0.056 0.000 1.071 85 L CA 1.649 56.475 54.840 -0.022 0.000 0.745 85 L CB -0.706 41.383 42.059 0.050 0.000 0.892 85 L HN 0.073 nan 8.230 nan 0.000 0.431 86 L N -1.064 120.076 121.223 -0.137 0.000 2.079 86 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 86 L C 2.526 179.321 176.870 -0.124 0.000 1.081 86 L CA 1.893 56.627 54.840 -0.178 0.000 0.752 86 L CB -0.851 41.012 42.059 -0.327 0.000 0.896 86 L HN 0.424 nan 8.230 nan 0.000 0.433 87 T N -1.551 112.924 114.554 -0.131 0.000 2.901 87 T HA -0.092 4.258 4.350 -0.000 0.000 0.252 87 T C 1.441 176.092 174.700 -0.082 0.000 1.035 87 T CA 0.982 63.014 62.100 -0.115 0.000 1.142 87 T CB 0.036 68.806 68.868 -0.164 0.000 0.869 87 T HN 0.233 nan 8.240 nan 0.000 0.442 88 D N 0.636 120.991 120.400 -0.076 0.000 2.123 88 D HA 0.108 4.748 4.640 -0.000 0.000 0.200 88 D C 1.912 178.193 176.300 -0.033 0.000 0.976 88 D CA 0.963 54.932 54.000 -0.052 0.000 0.831 88 D CB 0.071 40.843 40.800 -0.048 0.000 0.974 88 D HN 0.458 nan 8.370 nan 0.000 0.469 89 I N -0.213 120.342 120.570 -0.025 0.000 2.900 89 I HA 0.036 4.206 4.170 -0.000 0.000 0.251 89 I C 2.206 178.322 176.117 -0.002 0.000 1.102 89 I CA 0.101 61.397 61.300 -0.007 0.000 1.457 89 I CB 0.155 38.159 38.000 0.008 0.000 1.285 89 I HN -0.176 nan 8.210 nan 0.000 0.459 90 I N 1.243 121.814 120.570 0.001 0.000 2.315 90 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 90 I C 1.514 177.627 176.117 -0.006 0.000 1.117 90 I CA 1.253 62.559 61.300 0.010 0.000 1.404 90 I CB -0.714 37.300 38.000 0.023 0.000 1.071 90 I HN 0.558 nan 8.210 nan 0.000 0.419 91 G N 1.972 110.757 108.800 -0.025 0.000 2.198 91 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 91 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 91 G C 0.013 174.898 174.900 -0.026 0.000 1.042 91 G CA 0.071 45.155 45.100 -0.026 0.000 0.791 91 G HN 0.264 nan 8.290 nan 0.000 0.502 92 L N 0.526 121.724 121.223 -0.041 0.000 2.467 92 L HA 0.589 4.929 4.340 -0.000 0.000 0.270 92 L C 0.649 177.501 176.870 -0.030 0.000 1.205 92 L CA -0.488 54.328 54.840 -0.039 0.000 0.828 92 L CB 0.703 42.716 42.059 -0.076 0.000 1.101 92 L HN 0.279 nan 8.230 nan 0.000 0.479 93 D N 2.805 123.197 120.400 -0.013 0.000 2.487 93 D HA -0.122 4.518 4.640 -0.000 0.000 0.243 93 D C 1.248 177.555 176.300 0.012 0.000 1.154 93 D CA 0.298 54.298 54.000 0.000 0.000 0.876 93 D CB 0.425 41.230 40.800 0.008 0.000 1.161 93 D HN 0.599 nan 8.370 nan 0.000 0.478 94 I N 4.093 124.676 120.570 0.021 0.000 2.315 94 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 94 I C 1.421 177.614 176.117 0.127 0.000 1.125 94 I CA 1.412 62.750 61.300 0.063 0.000 1.392 94 I CB -0.293 37.739 38.000 0.053 0.000 1.065 94 I HN 0.461 nan 8.210 nan 0.000 0.424 95 N N 0.527 119.274 118.700 0.077 0.000 2.571 95 N HA -0.064 4.676 4.740 -0.000 0.000 0.189 95 N C 1.110 176.654 175.510 0.056 0.000 1.154 95 N CA 0.656 53.745 53.050 0.066 0.000 0.907 95 N CB 0.035 38.544 38.487 0.038 0.000 0.977 95 N HN 0.564 nan 8.380 nan 0.000 0.449 96 K N -0.518 119.914 120.400 0.053 0.000 2.481 96 K HA 0.196 4.516 4.320 -0.000 0.000 0.210 96 K C 1.515 178.122 176.600 0.010 0.000 1.161 96 K CA -0.018 56.286 56.287 0.027 0.000 1.023 96 K CB 0.898 33.401 32.500 0.005 0.000 0.971 96 K HN -0.151 nan 8.250 nan 0.000 0.577 97 V N 1.235 121.182 119.914 0.054 0.000 2.287 97 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 97 V C 2.258 178.368 176.094 0.027 0.000 1.053 97 V CA 2.293 64.602 62.300 0.015 0.000 1.027 97 V CB -0.573 31.290 31.823 0.067 0.000 0.646 97 V HN 0.391 nan 8.190 nan 0.000 0.447 98 H N 0.489 119.612 119.070 0.089 0.000 2.299 98 H HA -0.147 4.409 4.556 -0.000 0.000 0.302 98 H C 2.105 177.449 175.328 0.027 0.000 1.078 98 H CA 2.092 58.170 56.048 0.051 0.000 1.323 98 H CB -0.258 29.442 29.762 -0.104 0.000 1.381 98 H HN 0.391 nan 8.280 nan 0.000 0.498 99 D N -0.099 120.245 120.400 -0.092 0.000 2.144 99 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 99 D C 2.095 178.330 176.300 -0.108 0.000 0.984 99 D CA 1.392 55.330 54.000 -0.104 0.000 0.834 99 D CB -0.193 40.605 40.800 -0.004 0.000 0.955 99 D HN 0.537 nan 8.370 nan 0.000 0.465 100 E N 1.006 121.112 120.200 -0.157 0.000 2.047 100 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 100 E C 0.844 177.208 176.600 -0.393 0.000 0.987 100 E CA 0.681 56.930 56.400 -0.251 0.000 0.799 100 E CB -0.096 29.361 29.700 -0.404 0.000 0.752 100 E HN 0.177 nan 8.360 nan 0.000 0.449 104 W N 3.600 124.927 121.300 0.045 0.000 2.374 104 W HA -0.111 4.549 4.660 -0.000 0.000 0.288 104 W C 1.946 178.460 176.519 -0.010 0.000 1.218 104 W CA 1.721 59.075 57.345 0.015 0.000 1.245 104 W CB -0.593 28.856 29.460 -0.018 0.000 1.126 104 W HN 0.367 nan 8.180 nan 0.000 0.545 105 E N -0.924 119.379 120.200 0.173 0.000 2.273 105 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 105 E C 1.488 178.003 176.600 -0.141 0.000 1.002 105 E CA 1.713 58.104 56.400 -0.015 0.000 0.828 105 E CB -0.791 28.856 29.700 -0.088 0.000 0.747 105 E HN 0.371 nan 8.360 nan 0.000 0.491 106 H N 0.179 119.314 119.070 0.107 0.000 2.544 106 H HA 0.059 4.615 4.556 -0.000 0.000 0.269 106 H C 2.181 177.529 175.328 0.034 0.000 0.970 106 H CA 1.406 57.491 56.048 0.062 0.000 1.219 106 H CB 0.986 30.783 29.762 0.058 0.000 1.421 106 H HN 0.345 nan 8.280 nan 0.000 0.555 107 V N -2.511 117.472 119.914 0.116 0.000 3.570 107 V HA 0.187 4.307 4.120 -0.000 0.000 0.257 107 V C 1.096 177.184 176.094 -0.009 0.000 1.272 107 V CA -0.111 62.206 62.300 0.028 0.000 1.079 107 V CB 0.154 31.954 31.823 -0.038 0.000 0.829 107 V HN 0.001 nan 8.190 nan 0.000 0.454 108 M N 3.115 122.724 119.600 0.014 0.000 2.239 108 M HA 0.333 4.813 4.480 -0.000 0.000 0.348 108 M C 0.575 176.880 176.300 0.007 0.000 1.239 108 M CA 0.534 55.840 55.300 0.010 0.000 1.114 108 M CB 0.835 33.472 32.600 0.060 0.000 1.641 108 M HN 0.691 nan 8.290 nan 0.000 0.453 109 S N 2.383 118.082 115.700 -0.003 0.000 2.713 109 S HA 0.313 4.783 4.470 -0.000 0.000 0.283 109 S C 0.322 174.924 174.600 0.004 0.000 1.161 109 S CA -0.832 57.367 58.200 -0.001 0.000 0.999 109 S CB 1.096 64.291 63.200 -0.008 0.000 1.039 109 S HN 0.752 nan 8.310 nan 0.000 0.548 110 D N 0.941 121.344 120.400 0.004 0.000 2.219 110 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 110 D C 1.553 177.856 176.300 0.004 0.000 0.970 110 D CA 1.203 55.206 54.000 0.005 0.000 0.851 110 D CB -0.254 40.548 40.800 0.004 0.000 0.943 110 D HN 0.707 nan 8.370 nan 0.000 0.488 111 E N 0.130 120.331 120.200 0.002 0.000 2.107 111 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 111 E C 2.256 178.857 176.600 0.003 0.000 0.982 111 E CA 0.210 56.611 56.400 0.001 0.000 0.809 111 E CB -0.280 29.419 29.700 -0.002 0.000 0.756 111 E HN 0.070 nan 8.360 nan 0.000 0.459 112 V N 1.471 121.387 119.914 0.003 0.000 2.358 112 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 112 V C 1.961 178.066 176.094 0.017 0.000 1.047 112 V CA 1.904 64.209 62.300 0.008 0.000 1.035 112 V CB -0.443 31.384 31.823 0.007 0.000 0.658 112 V HN 0.278 nan 8.190 nan 0.000 0.452 113 E N -0.032 120.178 120.200 0.017 0.000 2.051 113 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 113 E C 2.442 179.050 176.600 0.013 0.000 0.991 113 E CA 1.272 57.682 56.400 0.018 0.000 0.799 113 E CB -0.235 29.474 29.700 0.015 0.000 0.748 113 E HN 0.561 nan 8.360 nan 0.000 0.449 114 R N 0.495 121.000 120.500 0.009 0.000 2.081 114 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 114 R C 2.409 178.713 176.300 0.007 0.000 1.131 114 R CA 0.812 56.916 56.100 0.007 0.000 0.960 114 R CB -0.160 30.143 30.300 0.006 0.000 0.856 114 R HN 0.020 nan 8.270 nan 0.000 0.436 115 R N 0.965 121.470 120.500 0.008 0.000 2.081 115 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 115 R C 2.331 178.637 176.300 0.010 0.000 1.131 115 R CA 1.176 57.281 56.100 0.008 0.000 0.960 115 R CB -0.783 29.522 30.300 0.008 0.000 0.856 115 R HN 0.289 nan 8.270 nan 0.000 0.436 116 L N 0.130 121.362 121.223 0.015 0.000 2.046 116 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 116 L C 2.457 179.333 176.870 0.008 0.000 1.077 116 L CA 0.898 55.747 54.840 0.016 0.000 0.747 116 L CB -0.529 41.545 42.059 0.024 0.000 0.896 116 L HN -0.059 nan 8.230 nan 0.000 0.432 117 V N 0.036 119.954 119.914 0.008 0.000 2.392 117 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 117 V C 2.464 178.560 176.094 0.003 0.000 1.059 117 V CA 1.787 64.089 62.300 0.005 0.000 1.051 117 V CB -0.489 31.337 31.823 0.006 0.000 0.658 117 V HN 0.437 nan 8.190 nan 0.000 0.455 118 K N -0.108 120.294 120.400 0.004 0.000 2.116 118 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 118 K C 2.024 178.625 176.600 0.002 0.000 1.052 118 K CA 1.518 57.807 56.287 0.003 0.000 0.952 118 K CB -0.198 32.304 32.500 0.003 0.000 0.729 118 K HN 0.556 nan 8.250 nan 0.000 0.446 119 V N -0.499 119.417 119.914 0.003 0.000 2.951 119 V HA 0.081 4.201 4.120 -0.000 0.000 0.255 119 V C 0.936 177.030 176.094 -0.000 0.000 1.088 119 V CA 0.390 62.691 62.300 0.003 0.000 1.109 119 V CB -0.511 31.315 31.823 0.006 0.000 0.724 119 V HN 0.009 nan 8.190 nan 0.000 0.471 120 L N 0.432 121.654 121.223 -0.002 0.000 2.418 120 L HA 0.558 4.898 4.340 -0.000 0.000 0.265 120 L C 1.965 178.830 176.870 -0.009 0.000 1.143 120 L CA 0.399 55.234 54.840 -0.008 0.000 0.809 120 L CB 0.880 42.932 42.059 -0.011 0.000 1.124 120 L HN 0.225 nan 8.230 nan 0.000 0.456 121 K N 0.834 121.227 120.400 -0.013 0.000 2.116 121 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 121 K C 0.564 177.157 176.600 -0.012 0.000 1.052 121 K CA 1.363 57.644 56.287 -0.012 0.000 0.952 121 K CB -0.103 32.389 32.500 -0.013 0.000 0.729 121 K HN 0.756 nan 8.250 nan 0.000 0.446 122 D N -0.018 120.372 120.400 -0.016 0.000 2.736 122 D HA 0.204 4.844 4.640 -0.000 0.000 0.243 122 D C -0.316 175.973 176.300 -0.017 0.000 1.304 122 D CA -0.096 53.895 54.000 -0.015 0.000 0.934 122 D CB 2.079 42.868 40.800 -0.018 0.000 1.382 122 D HN 0.118 nan 8.370 nan 0.000 0.571 123 V N 1.490 121.398 119.914 -0.010 0.000 3.177 123 V HA 0.238 4.357 4.120 -0.000 0.000 0.342 123 V C 1.242 177.335 176.094 -0.001 0.000 1.379 123 V CA -0.051 62.244 62.300 -0.008 0.000 1.191 123 V CB 0.256 32.077 31.823 -0.003 0.000 1.167 123 V HN 0.298 nan 8.190 nan 0.000 0.471 124 S N 1.041 116.740 115.700 -0.002 0.000 2.371 124 S HA 0.165 4.635 4.470 -0.000 0.000 0.224 124 S C 1.014 175.621 174.600 0.011 0.000 1.029 124 S CA 1.066 59.269 58.200 0.006 0.000 0.978 124 S CB -0.041 63.161 63.200 0.004 0.000 0.833 124 S HN 0.746 nan 8.310 nan 0.000 0.466 125 R N 0.400 120.900 120.500 0.001 0.000 2.888 125 R HA 0.480 4.820 4.340 -0.000 0.000 0.264 125 R C -0.514 175.777 176.300 -0.015 0.000 1.045 125 R CA -0.462 55.643 56.100 0.007 0.000 0.962 125 R CB 1.723 32.026 30.300 0.005 0.000 1.210 125 R HN 0.300 nan 8.270 nan 0.000 0.479 126 S N 0.170 115.870 115.700 -0.001 0.000 2.645 126 S HA 0.262 4.732 4.470 -0.000 0.000 0.266 126 S C -1.951 172.548 174.600 -0.168 0.000 1.258 126 S CA -1.076 57.094 58.200 -0.048 0.000 0.990 126 S CB 1.175 64.416 63.200 0.069 0.000 0.967 126 S HN 0.333 nan 8.310 nan 0.000 0.556 127 P HA 0.038 nan 4.420 nan 0.000 0.225 127 P C 0.019 176.958 177.300 -0.602 0.000 1.148 127 P CA 0.930 63.695 63.100 -0.559 0.000 0.779 127 P CB -0.151 31.046 31.700 -0.838 0.000 0.780 128 F N -1.407 118.543 119.950 0.001 0.000 2.713 128 F HA 0.432 4.959 4.527 -0.000 0.000 0.294 128 F C 1.776 177.578 175.800 0.003 0.000 1.152 128 F CA -0.193 57.806 58.000 -0.002 0.000 1.385 128 F CB -0.961 38.037 39.000 -0.004 0.000 0.981 128 F HN -0.052 nan 8.300 nan 0.000 0.514 129 G N 0.563 109.409 108.800 0.075 0.000 2.196 129 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.268 129 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.268 129 G C 0.157 175.099 174.900 0.071 0.000 0.975 129 G CA 0.149 45.284 45.100 0.059 0.000 0.648 129 G HN 0.477 nan 8.290 nan 0.000 0.538 130 N N 1.872 120.634 118.700 0.102 0.000 2.498 130 N HA 0.520 5.260 4.740 -0.000 0.000 0.287 130 N C -2.346 173.217 175.510 0.089 0.000 1.097 130 N CA -1.386 51.726 53.050 0.104 0.000 0.973 130 N CB 1.729 40.302 38.487 0.143 0.000 1.153 130 N HN 0.090 nan 8.380 nan 0.000 0.472 131 P HA 0.074 nan 4.420 nan 0.000 0.271 131 P C -0.546 176.804 177.300 0.083 0.000 1.216 131 P CA 0.171 63.314 63.100 0.070 0.000 0.771 131 P CB 0.779 32.518 31.700 0.065 0.000 0.864 132 I N 5.885 126.490 120.570 0.058 0.000 2.421 132 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 132 I C -1.324 174.821 176.117 0.047 0.000 1.089 132 I CA -1.763 59.566 61.300 0.049 0.000 1.354 132 I CB 0.522 38.539 38.000 0.029 0.000 1.413 132 I HN 0.211 nan 8.210 nan 0.000 0.513 133 P HA 0.197 nan 4.420 nan 0.000 0.278 133 P C 0.645 177.958 177.300 0.021 0.000 1.266 133 P CA -0.065 63.067 63.100 0.054 0.000 0.807 133 P CB 1.204 32.953 31.700 0.083 0.000 1.094 134 G N 0.082 108.902 108.800 0.033 0.000 2.186 134 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.266 134 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.266 134 G C 0.958 175.867 174.900 0.015 0.000 0.982 134 G CA 0.584 45.695 45.100 0.019 0.000 0.670 134 G HN 0.473 nan 8.290 nan 0.000 0.533 135 L N -0.362 120.871 121.223 0.018 0.000 2.042 135 L HA -0.098 4.241 4.340 -0.000 0.000 0.210 135 L C 2.681 179.560 176.870 0.014 0.000 1.076 135 L CA 1.954 56.803 54.840 0.014 0.000 0.749 135 L CB -0.430 41.638 42.059 0.015 0.000 0.893 135 L HN 0.156 nan 8.230 nan 0.000 0.432 136 D N -0.142 120.268 120.400 0.017 0.000 2.104 136 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 136 D C 2.099 178.408 176.300 0.014 0.000 0.994 136 D CA 1.318 55.327 54.000 0.015 0.000 0.830 136 D CB -0.218 40.592 40.800 0.018 0.000 0.959 136 D HN 0.418 nan 8.370 nan 0.000 0.452 137 E N 0.415 120.625 120.200 0.016 0.000 2.338 137 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 137 E C 2.103 178.709 176.600 0.011 0.000 1.007 137 E CA 0.225 56.633 56.400 0.014 0.000 0.849 137 E CB -0.432 29.278 29.700 0.016 0.000 0.774 137 E HN 0.270 nan 8.360 nan 0.000 0.506 138 L N 0.786 122.015 121.223 0.010 0.000 2.313 138 L HA 0.162 4.502 4.340 -0.000 0.000 0.214 138 L C 1.284 178.158 176.870 0.007 0.000 1.119 138 L CA 1.649 56.493 54.840 0.008 0.000 0.809 138 L CB -0.307 41.756 42.059 0.007 0.000 0.933 138 L HN 0.330 nan 8.230 nan 0.000 0.449 139 G N -0.782 108.022 108.800 0.008 0.000 2.142 139 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.225 139 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.225 139 G C 0.119 175.023 174.900 0.007 0.000 1.015 139 G CA 0.504 45.608 45.100 0.007 0.000 0.716 139 G HN 0.997 nan 8.290 nan 0.000 0.508 140 V N 0.000 119.918 119.914 0.007 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.304 62.300 0.007 0.000 1.235 140 V CB 0.000 31.827 31.823 0.006 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556