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 2uyn_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKIIETQRAP GAIGPYVQGV DLGSMVFTSG QIPVXPQTGE IPADVQDQAR DATA SEQUENCE LSLENVKAIV VAAGLSVGDI IKMTVFITDL NDFATINEVY KQFFDEHQAT DATA SEQUENCE YPTRSCVQVA RLPKDVKLEI EAIAVRS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.619 176.600 0.032 0.000 0.988 2 K CA 0.000 56.308 56.287 0.035 0.000 0.838 2 K CB 0.000 32.517 32.500 0.028 0.000 1.064 3 K N 3.261 123.684 120.400 0.040 0.000 2.565 3 K HA 0.357 4.667 4.320 -0.017 0.000 0.251 3 K C -1.118 175.508 176.600 0.044 0.000 0.956 3 K CA -0.724 55.585 56.287 0.036 0.000 0.809 3 K CB 1.569 34.090 32.500 0.034 0.000 1.267 3 K HN 0.674 nan 8.250 nan 0.000 0.438 4 I N 5.138 125.732 120.570 0.038 0.000 2.648 4 I HA 0.094 4.254 4.170 -0.017 0.000 0.284 4 I C 0.231 176.375 176.117 0.045 0.000 1.153 4 I CA -0.106 61.221 61.300 0.044 0.000 1.426 4 I CB 0.527 38.548 38.000 0.036 0.000 1.381 4 I HN 0.447 nan 8.210 nan 0.000 0.571 5 I N 6.287 126.890 120.570 0.055 0.000 2.331 5 I HA 0.308 4.468 4.170 -0.017 0.000 0.292 5 I C 0.043 176.189 176.117 0.049 0.000 0.998 5 I CA -0.201 61.129 61.300 0.051 0.000 1.267 5 I CB 1.082 39.117 38.000 0.058 0.000 1.386 5 I HN 0.606 nan 8.210 nan 0.000 0.476 6 E N 4.345 124.568 120.200 0.037 0.000 2.272 6 E HA 0.564 4.904 4.350 -0.017 0.000 0.269 6 E C -1.340 175.277 176.600 0.028 0.000 0.877 6 E CA -0.496 55.923 56.400 0.033 0.000 0.755 6 E CB 2.239 31.953 29.700 0.023 0.000 1.192 6 E HN 0.558 nan 8.360 nan 0.000 0.422 7 T N 2.416 116.988 114.554 0.029 0.000 2.982 7 T HA 0.124 4.463 4.350 -0.017 0.000 0.321 7 T C -0.050 174.663 174.700 0.023 0.000 1.229 7 T CA -0.504 61.611 62.100 0.025 0.000 1.044 7 T CB 1.579 70.464 68.868 0.027 0.000 1.184 7 T HN 0.400 nan 8.240 nan 0.000 0.477 8 Q N 2.370 122.181 119.800 0.018 0.000 2.472 8 Q HA 0.148 4.478 4.340 -0.017 0.000 0.208 8 Q C 1.594 177.605 176.000 0.018 0.000 0.958 8 Q CA 0.652 56.465 55.803 0.016 0.000 0.932 8 Q CB 0.093 28.838 28.738 0.012 0.000 1.007 8 Q HN 0.597 nan 8.270 nan 0.000 0.508 9 R N -0.134 120.378 120.500 0.021 0.000 2.310 9 R HA 0.285 4.615 4.340 -0.017 0.000 0.202 9 R C 0.333 176.647 176.300 0.024 0.000 0.933 9 R CA 0.246 56.359 56.100 0.022 0.000 1.054 9 R CB 0.528 30.842 30.300 0.022 0.000 0.985 9 R HN -0.006 nan 8.270 nan 0.000 0.489 10 A N 1.429 124.266 122.820 0.028 0.000 2.430 10 A HA 0.612 4.922 4.320 -0.017 0.000 0.300 10 A C -2.604 175.002 177.584 0.037 0.000 1.124 10 A CA -2.043 50.014 52.037 0.033 0.000 0.766 10 A CB 1.099 20.123 19.000 0.040 0.000 1.328 10 A HN -0.161 nan 8.150 nan 0.000 0.424 11 P HA 0.269 nan 4.420 nan 0.000 0.269 11 P C 0.526 177.855 177.300 0.049 0.000 1.215 11 P CA 0.320 63.446 63.100 0.042 0.000 0.780 11 P CB 0.437 32.167 31.700 0.051 0.000 0.898 12 G N 1.277 110.092 108.800 0.025 0.000 2.614 12 G HA2 0.356 4.306 3.960 -0.017 0.000 0.239 12 G HA3 0.356 4.306 3.960 -0.017 0.000 0.239 12 G C -0.171 174.719 174.900 -0.017 0.000 1.240 12 G CA -0.151 44.949 45.100 -0.001 0.000 0.842 12 G HN 0.648 nan 8.290 nan 0.000 0.584 13 A N 0.421 123.160 122.820 -0.135 0.000 2.511 13 A HA 0.301 4.610 4.320 -0.017 0.000 0.242 13 A C 1.364 178.755 177.584 -0.322 0.000 1.069 13 A CA 0.211 51.976 52.037 -0.454 0.000 0.763 13 A CB -0.083 18.321 19.000 -0.994 0.000 1.001 13 A HN 1.233 nan 8.150 nan 0.000 0.498 14 I N 0.250 120.731 120.570 -0.147 0.000 3.883 14 I HA 0.497 4.656 4.170 -0.017 0.000 0.326 14 I C 0.627 176.729 176.117 -0.026 0.000 1.283 14 I CA 0.323 61.614 61.300 -0.015 0.000 1.161 14 I CB -0.168 37.894 38.000 0.104 0.000 1.012 14 I HN 0.535 nan 8.210 nan 0.000 0.421 15 G N 1.556 110.230 108.800 -0.209 0.000 2.721 15 G HA2 0.464 4.413 3.960 -0.017 0.000 0.296 15 G HA3 0.464 4.413 3.960 -0.017 0.000 0.296 15 G C -3.003 171.737 174.900 -0.266 0.000 1.383 15 G CA -0.832 44.223 45.100 -0.075 0.000 0.788 15 G HN -0.075 nan 8.290 nan 0.000 0.500 16 P HA 0.249 nan 4.420 nan 0.000 0.249 16 P C -1.516 175.824 177.300 0.066 0.000 1.737 16 P CA 0.279 63.353 63.100 -0.043 0.000 1.128 16 P CB -0.878 30.827 31.700 0.008 0.000 1.942 17 Y N 0.167 120.468 120.300 0.002 0.000 2.670 17 Y HA 0.629 5.170 4.550 -0.016 0.000 0.334 17 Y C -0.856 175.050 175.900 0.010 0.000 1.185 17 Y CA -1.921 56.181 58.100 0.005 0.000 1.053 17 Y CB 0.637 39.102 38.460 0.007 0.000 1.298 17 Y HN 0.011 nan 8.280 nan 0.000 0.459 18 V N -0.470 119.607 119.914 0.273 0.000 2.850 18 V HA 0.472 4.582 4.120 -0.017 0.000 0.315 18 V C 0.702 176.965 176.094 0.282 0.000 1.064 18 V CA -0.766 61.642 62.300 0.180 0.000 0.979 18 V CB 1.718 33.602 31.823 0.101 0.000 1.039 18 V HN 1.032 nan 8.190 nan 0.000 0.452 19 Q N 1.907 121.823 119.800 0.193 0.000 2.084 19 Q HA 0.233 4.563 4.340 -0.017 0.000 0.202 19 Q C 0.961 177.044 176.000 0.139 0.000 0.978 19 Q CA 1.720 57.633 55.803 0.183 0.000 0.844 19 Q CB -0.011 28.800 28.738 0.121 0.000 0.898 19 Q HN 1.057 nan 8.270 nan 0.000 0.426 20 G N -1.277 107.594 108.800 0.119 0.000 2.660 20 G HA2 0.522 4.471 3.960 -0.017 0.000 0.290 20 G HA3 0.522 4.471 3.960 -0.017 0.000 0.290 20 G C -1.839 173.129 174.900 0.112 0.000 1.432 20 G CA -0.566 44.604 45.100 0.118 0.000 0.807 20 G HN -0.053 nan 8.290 nan 0.000 0.485 21 V N 0.597 120.594 119.914 0.138 0.000 2.709 21 V HA 0.552 4.662 4.120 -0.017 0.000 0.308 21 V C -1.418 174.765 176.094 0.147 0.000 1.062 21 V CA -0.710 61.663 62.300 0.122 0.000 0.901 21 V CB 2.117 34.000 31.823 0.100 0.000 1.003 21 V HN 0.792 nan 8.190 nan 0.000 0.425 22 D N 3.599 124.062 120.400 0.105 0.000 2.381 22 D HA 0.422 5.052 4.640 -0.017 0.000 0.235 22 D C 0.329 176.684 176.300 0.090 0.000 1.068 22 D CA -0.289 53.768 54.000 0.095 0.000 0.832 22 D CB 1.709 42.546 40.800 0.062 0.000 1.101 22 D HN 0.428 nan 8.370 nan 0.000 0.515 23 L N 2.946 124.236 121.223 0.112 0.000 2.607 23 L HA 0.330 4.660 4.340 -0.017 0.000 0.228 23 L C 1.760 178.671 176.870 0.069 0.000 1.123 23 L CA 0.248 55.147 54.840 0.098 0.000 0.890 23 L CB -0.074 42.072 42.059 0.144 0.000 1.103 23 L HN 0.739 nan 8.230 nan 0.000 0.468 24 G N 0.650 109.484 108.800 0.057 0.000 3.586 24 G HA2 -0.392 3.558 3.960 -0.017 0.000 0.212 24 G HA3 -0.392 3.558 3.960 -0.017 0.000 0.212 24 G C 1.147 176.067 174.900 0.033 0.000 1.411 24 G CA 0.529 45.653 45.100 0.039 0.000 0.898 24 G HN 0.377 nan 8.290 nan 0.000 0.575 25 S N -0.151 115.572 115.700 0.038 0.000 2.478 25 S HA 0.610 5.069 4.470 -0.017 0.000 0.222 25 S C 0.852 175.461 174.600 0.015 0.000 1.008 25 S CA 1.462 59.677 58.200 0.026 0.000 0.928 25 S CB 0.374 63.592 63.200 0.030 0.000 0.781 25 S HN 0.981 nan 8.310 nan 0.000 0.518 26 M N 1.245 120.863 119.600 0.030 0.000 2.421 26 M HA 0.532 5.002 4.480 -0.017 0.000 0.287 26 M C -2.354 173.956 176.300 0.017 0.000 1.183 26 M CA -0.561 54.730 55.300 -0.013 0.000 0.916 26 M CB 2.375 34.970 32.600 -0.008 0.000 1.701 26 M HN -0.053 nan 8.290 nan 0.000 0.470 27 V N 4.318 124.191 119.914 -0.069 0.000 2.495 27 V HA 0.561 4.670 4.120 -0.017 0.000 0.298 27 V C -1.231 174.796 176.094 -0.113 0.000 1.031 27 V CA -0.412 61.890 62.300 0.003 0.000 0.871 27 V CB 1.881 33.709 31.823 0.008 0.000 0.988 27 V HN 0.685 nan 8.190 nan 0.000 0.432 28 F N 2.546 122.514 119.950 0.030 0.000 2.443 28 F HA 0.606 5.122 4.527 -0.018 0.000 0.335 28 F C 0.769 176.588 175.800 0.032 0.000 1.104 28 F CA -0.469 57.550 58.000 0.031 0.000 1.013 28 F CB 2.121 41.138 39.000 0.029 0.000 1.136 28 F HN 0.536 nan 8.300 nan 0.000 0.470 29 T N -0.516 114.146 114.554 0.181 0.000 2.929 29 T HA 0.536 4.876 4.350 -0.017 0.000 0.284 29 T C 0.198 174.967 174.700 0.116 0.000 1.014 29 T CA -0.810 61.367 62.100 0.127 0.000 1.051 29 T CB 1.311 70.224 68.868 0.076 0.000 1.028 29 T HN 0.445 nan 8.240 nan 0.000 0.485 30 S N 0.653 116.390 115.700 0.062 0.000 2.589 30 S HA 0.478 4.937 4.470 -0.017 0.000 0.265 30 S C 1.041 175.623 174.600 -0.031 0.000 1.342 30 S CA -0.264 57.907 58.200 -0.048 0.000 1.005 30 S CB 0.094 63.186 63.200 -0.179 0.000 0.909 30 S HN 1.086 nan 8.310 nan 0.000 0.555 31 G N 1.598 110.356 108.800 -0.070 0.000 2.343 31 G HA2 0.235 4.185 3.960 -0.017 0.000 0.254 31 G HA3 0.235 4.185 3.960 -0.017 0.000 0.254 31 G C -0.499 174.395 174.900 -0.010 0.000 1.277 31 G CA -0.376 44.732 45.100 0.013 0.000 0.909 31 G HN 0.468 nan 8.290 nan 0.000 0.502 32 Q N 1.296 121.116 119.800 0.032 0.000 2.303 32 Q HA 0.346 4.676 4.340 -0.017 0.000 0.257 32 Q C 0.576 176.597 176.000 0.035 0.000 0.941 32 Q CA -0.350 55.471 55.803 0.029 0.000 0.931 32 Q CB 1.924 30.672 28.738 0.017 0.000 1.215 32 Q HN 0.720 nan 8.270 nan 0.000 0.437 33 I N -0.217 120.375 120.570 0.036 0.000 2.676 33 I HA 0.541 4.701 4.170 -0.017 0.000 0.309 33 I C -1.981 174.151 176.117 0.026 0.000 0.990 33 I CA -2.761 58.560 61.300 0.036 0.000 1.168 33 I CB 1.820 39.843 38.000 0.038 0.000 1.343 33 I HN 0.243 nan 8.210 nan 0.000 0.482 34 P HA 0.153 nan 4.420 nan 0.000 0.226 34 P C -0.178 177.132 177.300 0.017 0.000 1.783 34 P CA 0.105 63.212 63.100 0.013 0.000 0.980 34 P CB 0.116 31.823 31.700 0.011 0.000 1.967 38 Q N 0.431 120.239 119.800 0.013 0.000 2.376 38 Q HA 0.081 4.410 4.340 -0.017 0.000 0.206 38 Q C 1.416 177.422 176.000 0.009 0.000 0.921 38 Q CA 1.759 57.568 55.803 0.010 0.000 0.911 38 Q CB 0.559 29.303 28.738 0.010 0.000 1.032 38 Q HN 0.553 nan 8.270 nan 0.000 0.510 39 T N -5.518 109.042 114.554 0.010 0.000 2.958 39 T HA 0.279 4.619 4.350 -0.017 0.000 0.256 39 T C 1.390 176.096 174.700 0.009 0.000 0.983 39 T CA 0.515 62.621 62.100 0.009 0.000 0.924 39 T CB 0.824 69.697 68.868 0.009 0.000 1.136 39 T HN 0.280 nan 8.240 nan 0.000 0.506 40 G N 1.325 110.132 108.800 0.011 0.000 2.155 40 G HA2 -0.232 3.717 3.960 -0.017 0.000 0.257 40 G HA3 -0.232 3.717 3.960 -0.017 0.000 0.257 40 G C -0.234 174.674 174.900 0.013 0.000 0.983 40 G CA 0.495 45.603 45.100 0.012 0.000 0.676 40 G HN 0.698 nan 8.290 nan 0.000 0.528 41 E N -1.062 119.146 120.200 0.013 0.000 2.249 41 E HA 0.736 5.076 4.350 -0.017 0.000 0.263 41 E C -0.081 176.527 176.600 0.014 0.000 0.950 41 E CA -0.983 55.425 56.400 0.012 0.000 0.827 41 E CB 1.607 31.314 29.700 0.010 0.000 1.220 41 E HN 0.247 nan 8.360 nan 0.000 0.411 42 I N 2.898 123.476 120.570 0.013 0.000 2.362 42 I HA 0.280 4.440 4.170 -0.017 0.000 0.289 42 I C -2.102 174.022 176.117 0.013 0.000 0.994 42 I CA -2.098 59.211 61.300 0.014 0.000 1.158 42 I CB 1.323 39.332 38.000 0.016 0.000 1.315 42 I HN 0.283 nan 8.210 nan 0.000 0.451 43 P HA 0.154 nan 4.420 nan 0.000 0.271 43 P C 0.327 177.635 177.300 0.013 0.000 1.216 43 P CA -0.314 62.793 63.100 0.012 0.000 0.776 43 P CB 1.432 33.139 31.700 0.011 0.000 0.881 44 A N 2.298 125.125 122.820 0.012 0.000 1.929 44 A HA -0.079 4.230 4.320 -0.017 0.000 0.216 44 A C 1.085 178.677 177.584 0.014 0.000 1.176 44 A CA 0.966 53.010 52.037 0.013 0.000 0.628 44 A CB -0.586 18.421 19.000 0.012 0.000 0.816 44 A HN 0.652 nan 8.150 nan 0.000 0.444 45 D N -0.090 120.318 120.400 0.014 0.000 2.350 45 D HA 0.160 4.789 4.640 -0.017 0.000 0.249 45 D C 1.092 177.402 176.300 0.017 0.000 1.119 45 D CA 0.042 54.051 54.000 0.015 0.000 0.886 45 D CB 1.686 42.494 40.800 0.014 0.000 1.195 45 D HN -0.018 nan 8.370 nan 0.000 0.437 46 V N 4.307 124.232 119.914 0.019 0.000 2.490 46 V HA -0.244 3.865 4.120 -0.017 0.000 0.250 46 V C 2.162 178.268 176.094 0.020 0.000 1.061 46 V CA 1.852 64.165 62.300 0.022 0.000 1.064 46 V CB -0.183 31.656 31.823 0.026 0.000 0.670 46 V HN 0.585 nan 8.190 nan 0.000 0.461 47 Q N -0.803 119.008 119.800 0.018 0.000 2.050 47 Q HA -0.207 4.123 4.340 -0.017 0.000 0.202 47 Q C 2.030 178.040 176.000 0.016 0.000 0.980 47 Q CA 1.933 57.747 55.803 0.019 0.000 0.840 47 Q CB -0.206 28.543 28.738 0.019 0.000 0.898 47 Q HN 0.637 nan 8.270 nan 0.000 0.424 48 D N 0.446 120.855 120.400 0.014 0.000 2.117 48 D HA -0.149 4.481 4.640 -0.017 0.000 0.197 48 D C 1.938 178.242 176.300 0.006 0.000 0.987 48 D CA 1.061 55.068 54.000 0.012 0.000 0.829 48 D CB -0.064 40.744 40.800 0.012 0.000 0.961 48 D HN 0.306 nan 8.370 nan 0.000 0.460 49 Q N 0.388 120.194 119.800 0.009 0.000 2.050 49 Q HA -0.098 4.231 4.340 -0.017 0.000 0.202 49 Q C 2.265 178.263 176.000 -0.003 0.000 0.980 49 Q CA 1.340 57.147 55.803 0.007 0.000 0.840 49 Q CB -0.124 28.624 28.738 0.016 0.000 0.898 49 Q HN 0.200 nan 8.270 nan 0.000 0.424 50 A N 1.356 124.177 122.820 0.002 0.000 1.883 50 A HA -0.250 4.059 4.320 -0.017 0.000 0.217 50 A C 2.079 179.626 177.584 -0.062 0.000 1.186 50 A CA 1.840 53.873 52.037 -0.006 0.000 0.624 50 A CB -0.503 18.510 19.000 0.022 0.000 0.822 50 A HN 0.170 nan 8.150 nan 0.000 0.444 51 R N -0.611 119.862 120.500 -0.046 0.000 2.081 51 R HA -0.086 4.244 4.340 -0.017 0.000 0.235 51 R C 1.867 178.104 176.300 -0.106 0.000 1.131 51 R CA 1.685 57.740 56.100 -0.074 0.000 0.960 51 R CB -0.793 29.508 30.300 0.002 0.000 0.856 51 R HN 0.422 nan 8.270 nan 0.000 0.436 52 L N 0.054 121.242 121.223 -0.058 0.000 2.056 52 L HA 0.011 4.341 4.340 -0.017 0.000 0.207 52 L C 1.900 178.726 176.870 -0.074 0.000 1.078 52 L CA 1.843 56.655 54.840 -0.046 0.000 0.749 52 L CB -0.807 41.243 42.059 -0.015 0.000 0.901 52 L HN 0.171 nan 8.230 nan 0.000 0.433 53 S N -0.388 115.265 115.700 -0.078 0.000 2.370 53 S HA -0.161 4.299 4.470 -0.017 0.000 0.226 53 S C 1.938 176.436 174.600 -0.171 0.000 1.033 53 S CA 1.689 59.842 58.200 -0.079 0.000 1.011 53 S CB -0.433 62.742 63.200 -0.041 0.000 0.852 53 S HN 0.452 nan 8.310 nan 0.000 0.457 54 L N 1.129 122.152 121.223 -0.333 0.000 2.046 54 L HA -0.127 4.203 4.340 -0.017 0.000 0.208 54 L C 2.512 179.062 176.870 -0.535 0.000 1.077 54 L CA 1.256 55.680 54.840 -0.694 0.000 0.747 54 L CB -0.544 40.660 42.059 -1.424 0.000 0.896 54 L HN 0.328 nan 8.230 nan 0.000 0.432 55 E N -0.126 119.906 120.200 -0.280 0.000 2.110 55 E HA -0.190 4.149 4.350 -0.017 0.000 0.193 55 E C 1.902 178.485 176.600 -0.029 0.000 0.988 55 E CA 0.977 57.352 56.400 -0.041 0.000 0.804 55 E CB -0.070 29.641 29.700 0.018 0.000 0.745 55 E HN 0.448 nan 8.360 nan 0.000 0.458 56 N N 0.387 119.056 118.700 -0.052 0.000 2.142 56 N HA -0.120 4.610 4.740 -0.017 0.000 0.186 56 N C 1.925 177.427 175.510 -0.014 0.000 1.023 56 N CA 0.773 53.813 53.050 -0.017 0.000 0.852 56 N CB -0.380 38.103 38.487 -0.007 0.000 0.998 56 N HN -0.001 nan 8.380 nan 0.000 0.424 57 V N 1.722 121.607 119.914 -0.048 0.000 2.255 57 V HA -0.244 3.865 4.120 -0.017 0.000 0.247 57 V C 2.474 178.562 176.094 -0.011 0.000 1.051 57 V CA 1.623 63.905 62.300 -0.031 0.000 1.018 57 V CB -0.505 31.279 31.823 -0.064 0.000 0.641 57 V HN 0.360 nan 8.190 nan 0.000 0.445 58 K N 0.239 120.634 120.400 -0.008 0.000 2.044 58 K HA -0.266 4.043 4.320 -0.017 0.000 0.210 58 K C 2.187 178.796 176.600 0.016 0.000 1.049 58 K CA 1.899 58.202 56.287 0.028 0.000 0.927 58 K CB -0.431 32.136 32.500 0.111 0.000 0.713 58 K HN 0.428 nan 8.250 nan 0.000 0.443 59 A N 1.125 123.959 122.820 0.022 0.000 1.917 59 A HA -0.175 4.135 4.320 -0.017 0.000 0.219 59 A C 2.101 179.699 177.584 0.023 0.000 1.182 59 A CA 1.820 53.871 52.037 0.024 0.000 0.633 59 A CB -0.573 18.442 19.000 0.026 0.000 0.819 59 A HN 0.399 nan 8.150 nan 0.000 0.448 60 I N -0.838 119.748 120.570 0.026 0.000 2.286 60 I HA -0.156 4.003 4.170 -0.017 0.000 0.245 60 I C 2.292 178.426 176.117 0.028 0.000 1.104 60 I CA 0.821 62.142 61.300 0.034 0.000 1.397 60 I CB -0.270 37.757 38.000 0.046 0.000 1.072 60 I HN 0.138 nan 8.210 nan 0.000 0.417 61 V N 0.448 120.373 119.914 0.018 0.000 2.343 61 V HA -0.216 3.894 4.120 -0.017 0.000 0.247 61 V C 2.435 178.533 176.094 0.005 0.000 1.051 61 V CA 1.456 63.762 62.300 0.010 0.000 1.036 61 V CB -0.338 31.486 31.823 0.001 0.000 0.654 61 V HN 0.238 nan 8.190 nan 0.000 0.451 62 V N 0.354 120.269 119.914 0.003 0.000 2.427 62 V HA -0.218 3.891 4.120 -0.017 0.000 0.248 62 V C 2.673 178.773 176.094 0.010 0.000 1.051 62 V CA 1.844 64.145 62.300 0.003 0.000 1.048 62 V CB -1.056 30.769 31.823 0.003 0.000 0.666 62 V HN 0.560 nan 8.190 nan 0.000 0.456 63 A N -0.034 122.796 122.820 0.016 0.000 2.019 63 A HA -0.017 4.293 4.320 -0.017 0.000 0.219 63 A C 2.235 179.831 177.584 0.020 0.000 1.164 63 A CA 1.678 53.727 52.037 0.020 0.000 0.644 63 A CB -0.496 18.519 19.000 0.025 0.000 0.805 63 A HN 0.580 nan 8.150 nan 0.000 0.449 64 A N -1.797 121.036 122.820 0.021 0.000 2.238 64 A HA 0.405 4.714 4.320 -0.017 0.000 0.208 64 A C 1.779 179.372 177.584 0.016 0.000 1.177 64 A CA 1.183 53.233 52.037 0.023 0.000 0.804 64 A CB -0.879 18.137 19.000 0.027 0.000 0.823 64 A HN 1.843 nan 8.150 nan 0.000 0.482 65 G N -1.535 107.272 108.800 0.012 0.000 2.143 65 G HA2 -0.206 3.744 3.960 -0.017 0.000 0.249 65 G HA3 -0.206 3.744 3.960 -0.017 0.000 0.249 65 G C 0.114 175.016 174.900 0.004 0.000 0.981 65 G CA 0.494 45.598 45.100 0.008 0.000 0.665 65 G HN 0.426 nan 8.290 nan 0.000 0.528 66 L N 0.100 121.324 121.223 0.001 0.000 2.492 66 L HA 0.845 5.175 4.340 -0.017 0.000 0.263 66 L C 1.023 177.885 176.870 -0.013 0.000 1.062 66 L CA -0.338 54.499 54.840 -0.004 0.000 0.817 66 L CB 1.675 43.732 42.059 -0.005 0.000 1.441 66 L HN 0.428 nan 8.230 nan 0.000 0.493 67 S N -1.756 113.931 115.700 -0.020 0.000 2.671 67 S HA 0.363 4.823 4.470 -0.017 0.000 0.299 67 S C 0.578 175.137 174.600 -0.068 0.000 1.116 67 S CA -0.782 57.393 58.200 -0.043 0.000 0.912 67 S CB 1.575 64.757 63.200 -0.028 0.000 1.130 67 S HN 0.230 nan 8.310 nan 0.000 0.501 68 V N 1.493 121.306 119.914 -0.168 0.000 2.380 68 V HA -0.101 4.009 4.120 -0.017 0.000 0.251 68 V C 2.628 178.715 176.094 -0.011 0.000 1.063 68 V CA 2.529 64.695 62.300 -0.224 0.000 1.055 68 V CB -1.512 29.867 31.823 -0.740 0.000 0.657 68 V HN 1.065 nan 8.190 nan 0.000 0.455 69 G N -0.860 107.937 108.800 -0.005 0.000 2.625 69 G HA2 -0.173 3.776 3.960 -0.017 0.000 0.214 69 G HA3 -0.173 3.776 3.960 -0.017 0.000 0.214 69 G C 1.030 175.956 174.900 0.044 0.000 1.132 69 G CA 0.705 45.836 45.100 0.051 0.000 0.782 69 G HN 0.535 nan 8.290 nan 0.000 0.538 70 D N 0.055 120.472 120.400 0.029 0.000 2.350 70 D HA 0.100 4.730 4.640 -0.017 0.000 0.213 70 D C 0.977 177.290 176.300 0.023 0.000 1.031 70 D CA -0.139 53.870 54.000 0.014 0.000 0.861 70 D CB 0.598 41.397 40.800 -0.001 0.000 0.926 70 D HN 0.285 nan 8.370 nan 0.000 0.520 71 I N 1.817 122.430 120.570 0.071 0.000 2.533 71 I HA -0.034 4.125 4.170 -0.017 0.000 0.284 71 I C 1.300 177.447 176.117 0.051 0.000 1.109 71 I CA -0.085 61.265 61.300 0.084 0.000 1.412 71 I CB 0.872 38.998 38.000 0.210 0.000 1.396 71 I HN -0.136 nan 8.210 nan 0.000 0.543 72 I N 2.817 123.386 120.570 -0.001 0.000 4.288 72 I HA 0.364 4.524 4.170 -0.017 0.000 0.331 72 I C 0.156 176.258 176.117 -0.025 0.000 1.322 72 I CA 0.104 61.392 61.300 -0.020 0.000 1.149 72 I CB 0.031 38.011 38.000 -0.033 0.000 1.112 72 I HN 0.362 nan 8.210 nan 0.000 0.403 73 K N 1.211 121.598 120.400 -0.023 0.000 2.543 73 K HA 0.754 5.064 4.320 -0.017 0.000 0.255 73 K C -1.612 174.995 176.600 0.011 0.000 0.934 73 K CA -0.464 55.814 56.287 -0.015 0.000 0.810 73 K CB 1.765 34.246 32.500 -0.031 0.000 1.315 73 K HN 0.182 nan 8.250 nan 0.000 0.433 74 M N 2.050 121.669 119.600 0.031 0.000 2.572 74 M HA 0.453 4.922 4.480 -0.017 0.000 0.299 74 M C -0.911 175.373 176.300 -0.027 0.000 1.205 74 M CA -0.904 54.426 55.300 0.050 0.000 0.876 74 M CB 2.726 35.428 32.600 0.170 0.000 1.728 74 M HN 0.617 nan 8.290 nan 0.000 0.458 75 T N 1.641 116.140 114.554 -0.093 0.000 2.792 75 T HA 0.555 4.895 4.350 -0.017 0.000 0.280 75 T C -0.708 173.770 174.700 -0.370 0.000 0.990 75 T CA -0.577 61.340 62.100 -0.304 0.000 0.960 75 T CB 1.576 70.169 68.868 -0.458 0.000 0.939 75 T HN 0.392 nan 8.240 nan 0.000 0.439 76 V N 4.596 124.288 119.914 -0.371 0.000 2.304 76 V HA 0.423 4.533 4.120 -0.017 0.000 0.278 76 V C -0.834 175.108 176.094 -0.254 0.000 1.018 76 V CA -0.853 61.325 62.300 -0.203 0.000 0.814 76 V CB -0.133 31.646 31.823 -0.072 0.000 1.021 76 V HN 0.767 nan 8.190 nan 0.000 0.440 77 F N 5.974 125.943 119.950 0.031 0.000 2.411 77 F HA 0.679 5.194 4.527 -0.021 0.000 0.350 77 F C 0.438 176.252 175.800 0.024 0.000 1.114 77 F CA -0.601 57.411 58.000 0.020 0.000 1.135 77 F CB 1.006 40.012 39.000 0.011 0.000 1.120 77 F HN 0.438 nan 8.300 nan 0.000 0.495 78 I N -1.096 119.592 120.570 0.196 0.000 3.042 78 I HA 0.574 4.734 4.170 -0.017 0.000 0.310 78 I C 0.452 176.626 176.117 0.096 0.000 1.117 78 I CA -0.812 60.563 61.300 0.126 0.000 1.003 78 I CB 2.454 40.516 38.000 0.103 0.000 1.228 78 I HN 0.534 nan 8.210 nan 0.000 0.443 79 T N -2.629 111.966 114.554 0.069 0.000 3.040 79 T HA 0.215 4.555 4.350 -0.017 0.000 0.250 79 T C 0.080 174.802 174.700 0.036 0.000 1.058 79 T CA 0.271 62.399 62.100 0.047 0.000 0.988 79 T CB -0.238 68.651 68.868 0.035 0.000 0.993 79 T HN 0.689 nan 8.240 nan 0.000 0.519 80 D N 0.174 120.599 120.400 0.042 0.000 2.470 80 D HA 0.289 4.919 4.640 -0.017 0.000 0.233 80 D C 0.606 176.932 176.300 0.043 0.000 1.372 80 D CA -0.517 53.502 54.000 0.033 0.000 0.994 80 D CB 1.148 41.967 40.800 0.031 0.000 1.377 80 D HN 0.041 nan 8.370 nan 0.000 0.586 81 L N 2.706 123.939 121.223 0.017 0.000 2.450 81 L HA -0.093 4.237 4.340 -0.017 0.000 0.224 81 L C 1.724 178.624 176.870 0.050 0.000 1.149 81 L CA 0.513 55.357 54.840 0.007 0.000 0.816 81 L CB -0.094 41.901 42.059 -0.108 0.000 0.932 81 L HN 0.344 nan 8.230 nan 0.000 0.449 82 N N -0.121 118.603 118.700 0.039 0.000 2.364 82 N HA -0.164 4.566 4.740 -0.017 0.000 0.183 82 N C 1.041 176.596 175.510 0.075 0.000 1.022 82 N CA 1.025 54.105 53.050 0.050 0.000 0.883 82 N CB -0.163 38.342 38.487 0.029 0.000 0.965 82 N HN 0.354 nan 8.380 nan 0.000 0.438 83 D N -0.316 120.135 120.400 0.085 0.000 2.355 83 D HA -0.037 4.592 4.640 -0.017 0.000 0.218 83 D C 1.461 177.833 176.300 0.121 0.000 1.004 83 D CA -0.105 53.945 54.000 0.083 0.000 0.880 83 D CB -0.218 40.623 40.800 0.068 0.000 0.911 83 D HN 0.145 nan 8.370 nan 0.000 0.528 84 F N 2.427 122.363 119.950 -0.023 0.000 2.095 84 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 84 F C 2.219 177.993 175.800 -0.043 0.000 1.104 84 F CA 1.520 59.495 58.000 -0.042 0.000 1.232 84 F CB -0.297 38.674 39.000 -0.047 0.000 0.987 84 F HN -0.022 nan 8.300 nan 0.000 0.475 85 A N -0.939 121.893 122.820 0.020 0.000 1.898 85 A HA -0.148 4.161 4.320 -0.017 0.000 0.216 85 A C 2.211 179.729 177.584 -0.109 0.000 1.181 85 A CA 2.194 54.168 52.037 -0.103 0.000 0.620 85 A CB -1.365 17.637 19.000 0.003 0.000 0.819 85 A HN 0.438 nan 8.150 nan 0.000 0.442 86 T N 0.321 114.850 114.554 -0.042 0.000 2.737 86 T HA -0.064 4.276 4.350 -0.017 0.000 0.265 86 T C 1.809 176.486 174.700 -0.039 0.000 1.038 86 T CA 1.442 63.527 62.100 -0.026 0.000 1.144 86 T CB -0.407 68.463 68.868 0.004 0.000 0.866 86 T HN 0.412 nan 8.240 nan 0.000 0.434 87 I N 1.704 122.245 120.570 -0.048 0.000 2.194 87 I HA -0.239 3.921 4.170 -0.017 0.000 0.246 87 I C 2.437 178.500 176.117 -0.091 0.000 1.093 87 I CA 1.037 62.310 61.300 -0.045 0.000 1.355 87 I CB -0.414 37.567 38.000 -0.031 0.000 1.046 87 I HN 0.181 nan 8.210 nan 0.000 0.413 88 N N 0.485 119.029 118.700 -0.260 0.000 2.166 88 N HA -0.217 4.513 4.740 -0.017 0.000 0.186 88 N C 1.819 177.257 175.510 -0.121 0.000 1.019 88 N CA 1.202 54.056 53.050 -0.325 0.000 0.856 88 N CB -0.296 37.848 38.487 -0.572 0.000 0.993 88 N HN 0.311 nan 8.380 nan 0.000 0.426 89 E N 0.619 120.769 120.200 -0.084 0.000 2.077 89 E HA -0.052 4.288 4.350 -0.017 0.000 0.193 89 E C 1.860 178.493 176.600 0.056 0.000 0.989 89 E CA 0.603 56.994 56.400 -0.014 0.000 0.800 89 E CB -0.157 29.534 29.700 -0.015 0.000 0.746 89 E HN 0.059 nan 8.360 nan 0.000 0.452 90 V N 0.250 120.203 119.914 0.065 0.000 2.358 90 V HA -0.224 3.886 4.120 -0.017 0.000 0.246 90 V C 2.063 178.271 176.094 0.191 0.000 1.047 90 V CA 1.931 64.293 62.300 0.104 0.000 1.035 90 V CB -0.686 31.178 31.823 0.069 0.000 0.658 90 V HN 0.369 nan 8.190 nan 0.000 0.452 91 Y N 1.272 121.599 120.300 0.045 0.000 2.200 91 Y HA -0.208 4.334 4.550 -0.014 0.000 0.290 91 Y C 2.635 178.699 175.900 0.272 0.000 1.137 91 Y CA 2.196 60.379 58.100 0.139 0.000 1.163 91 Y CB -0.213 38.267 38.460 0.034 0.000 0.988 91 Y HN 0.143 nan 8.280 nan 0.000 0.518 92 K N -0.210 120.409 120.400 0.366 0.000 2.032 92 K HA -0.271 4.039 4.320 -0.017 0.000 0.209 92 K C 2.329 179.112 176.600 0.305 0.000 1.048 92 K CA 1.757 58.177 56.287 0.222 0.000 0.927 92 K CB -0.310 32.200 32.500 0.017 0.000 0.712 92 K HN 0.337 nan 8.250 nan 0.000 0.441 93 Q N 0.175 120.108 119.800 0.222 0.000 2.096 93 Q HA -0.205 4.125 4.340 -0.017 0.000 0.204 93 Q C 1.983 178.095 176.000 0.186 0.000 0.982 93 Q CA 1.674 57.582 55.803 0.175 0.000 0.850 93 Q CB -0.311 28.500 28.738 0.121 0.000 0.901 93 Q HN 0.402 nan 8.270 nan 0.000 0.422 94 F N 0.203 120.188 119.950 0.057 0.000 2.095 94 F HA -0.242 4.275 4.527 -0.017 0.000 0.298 94 F C 1.746 177.523 175.800 -0.038 0.000 1.104 94 F CA 1.568 59.543 58.000 -0.041 0.000 1.232 94 F CB -0.490 38.386 39.000 -0.208 0.000 0.987 94 F HN 0.039 nan 8.300 nan 0.000 0.475 95 F N 0.690 120.734 119.950 0.156 0.000 2.206 95 F HA -0.132 4.385 4.527 -0.017 0.000 0.298 95 F C 2.276 178.131 175.800 0.092 0.000 1.090 95 F CA 1.463 59.529 58.000 0.110 0.000 1.323 95 F CB -0.797 38.398 39.000 0.324 0.000 1.028 95 F HN -0.075 nan 8.300 nan 0.000 0.492 96 D N 0.236 120.821 120.400 0.307 0.000 2.117 96 D HA -0.165 4.465 4.640 -0.017 0.000 0.197 96 D C 2.047 178.359 176.300 0.019 0.000 0.987 96 D CA 1.199 55.296 54.000 0.162 0.000 0.829 96 D CB -0.410 40.495 40.800 0.176 0.000 0.961 96 D HN 0.355 nan 8.370 nan 0.000 0.460 97 E N -0.548 119.614 120.200 -0.063 0.000 2.153 97 E HA -0.165 4.175 4.350 -0.017 0.000 0.194 97 E C 1.015 177.401 176.600 -0.358 0.000 0.988 97 E CA 0.829 57.090 56.400 -0.232 0.000 0.811 97 E CB -0.069 29.405 29.700 -0.377 0.000 0.746 97 E HN 0.505 nan 8.360 nan 0.000 0.466 98 H N -0.158 118.771 119.070 -0.236 0.000 2.549 98 H HA 0.163 4.709 4.556 -0.018 0.000 0.279 98 H C -0.213 175.042 175.328 -0.122 0.000 1.018 98 H CA -0.003 55.909 56.048 -0.228 0.000 1.175 98 H CB 0.351 29.886 29.762 -0.378 0.000 1.485 98 H HN 0.047 nan 8.280 nan 0.000 0.543 99 Q N -0.691 119.106 119.800 -0.003 0.000 2.457 99 Q HA -0.194 4.136 4.340 -0.017 0.000 0.283 99 Q C -0.429 175.576 176.000 0.008 0.000 1.234 99 Q CA 0.410 56.209 55.803 -0.007 0.000 0.877 99 Q CB -1.505 27.218 28.738 -0.024 0.000 1.250 99 Q HN 0.520 nan 8.270 nan 0.000 0.481 100 A N 0.328 123.183 122.820 0.058 0.000 2.317 100 A HA 0.584 4.894 4.320 -0.017 0.000 0.327 100 A C 0.350 177.940 177.584 0.010 0.000 1.178 100 A CA -0.343 51.750 52.037 0.093 0.000 0.817 100 A CB 1.131 20.270 19.000 0.232 0.000 1.189 100 A HN 0.138 nan 8.150 nan 0.000 0.489 101 T N 2.615 117.127 114.554 -0.070 0.000 2.940 101 T HA 0.231 4.570 4.350 -0.017 0.000 0.309 101 T C -0.292 174.282 174.700 -0.210 0.000 1.056 101 T CA 0.924 62.897 62.100 -0.210 0.000 1.137 101 T CB -0.328 68.468 68.868 -0.120 0.000 0.976 101 T HN 0.318 nan 8.240 nan 0.000 0.547 102 Y N 3.314 123.533 120.300 -0.135 0.000 2.511 102 Y HA 0.243 4.784 4.550 -0.015 0.000 0.332 102 Y C -1.477 174.252 175.900 -0.285 0.000 1.177 102 Y CA -2.621 55.278 58.100 -0.335 0.000 1.422 102 Y CB -0.814 37.538 38.460 -0.181 0.000 1.271 102 Y HN 0.484 nan 8.280 nan 0.000 0.550 103 P HA 0.100 nan 4.420 nan 0.000 0.274 103 P C -0.172 177.108 177.300 -0.034 0.000 1.260 103 P CA -0.566 62.474 63.100 -0.100 0.000 0.793 103 P CB 0.283 31.929 31.700 -0.091 0.000 1.048 104 T N -1.555 112.986 114.554 -0.022 0.000 2.860 104 T HA 0.399 4.739 4.350 -0.017 0.000 0.299 104 T C 0.030 174.717 174.700 -0.021 0.000 1.045 104 T CA -0.441 61.648 62.100 -0.018 0.000 1.071 104 T CB 0.704 69.562 68.868 -0.017 0.000 0.985 104 T HN 0.486 nan 8.240 nan 0.000 0.537 105 R N 0.064 120.542 120.500 -0.037 0.000 2.643 105 R HA 0.528 4.857 4.340 -0.017 0.000 0.269 105 R C -1.555 174.702 176.300 -0.072 0.000 1.037 105 R CA -0.600 55.464 56.100 -0.059 0.000 0.894 105 R CB 2.142 32.380 30.300 -0.103 0.000 1.238 105 R HN 0.795 nan 8.270 nan 0.000 0.459 106 S N 1.097 116.736 115.700 -0.101 0.000 2.536 106 S HA 0.598 5.058 4.470 -0.017 0.000 0.298 106 S C -1.558 172.950 174.600 -0.153 0.000 1.083 106 S CA -0.593 57.541 58.200 -0.112 0.000 0.995 106 S CB 1.806 64.938 63.200 -0.113 0.000 1.058 106 S HN 0.618 nan 8.310 nan 0.000 0.488 107 C N 3.633 122.869 119.300 -0.106 0.000 2.551 107 C HA 0.857 5.307 4.460 -0.017 0.000 0.332 107 C C -0.964 173.980 174.990 -0.076 0.000 1.139 107 C CA -0.267 58.703 59.018 -0.079 0.000 1.328 107 C CB -0.497 27.285 27.740 0.071 0.000 1.903 107 C HN 0.849 nan 8.230 nan 0.000 0.459 108 V N 3.845 123.727 119.914 -0.053 0.000 3.049 108 V HA 0.607 4.716 4.120 -0.017 0.000 0.309 108 V C -0.934 175.190 176.094 0.050 0.000 1.148 108 V CA -0.555 61.741 62.300 -0.007 0.000 0.990 108 V CB 1.753 33.601 31.823 0.041 0.000 1.039 108 V HN 0.949 nan 8.190 nan 0.000 0.430 109 Q N 2.307 122.121 119.800 0.023 0.000 2.349 109 Q HA 0.612 4.942 4.340 -0.017 0.000 0.254 109 Q C -0.263 175.772 176.000 0.058 0.000 0.980 109 Q CA -0.535 55.292 55.803 0.041 0.000 0.924 109 Q CB 1.628 30.367 28.738 0.001 0.000 1.209 109 Q HN 1.158 nan 8.270 nan 0.000 0.445 110 V N 0.886 120.851 119.914 0.085 0.000 3.369 110 V HA 0.617 4.727 4.120 -0.017 0.000 0.309 110 V C 0.881 176.988 176.094 0.023 0.000 1.069 110 V CA 0.384 62.715 62.300 0.052 0.000 1.042 110 V CB 0.806 32.652 31.823 0.037 0.000 1.192 110 V HN 0.854 nan 8.190 nan 0.000 0.447 111 A N 0.199 123.020 122.820 0.003 0.000 1.898 111 A HA 0.292 4.602 4.320 -0.017 0.000 0.214 111 A C 1.378 178.961 177.584 -0.002 0.000 1.183 111 A CA 1.176 53.212 52.037 -0.001 0.000 0.622 111 A CB -0.160 18.835 19.000 -0.008 0.000 0.824 111 A HN 0.905 nan 8.150 nan 0.000 0.444 112 R N -1.703 118.789 120.500 -0.012 0.000 2.663 112 R HA 0.634 4.964 4.340 -0.017 0.000 0.267 112 R C -2.159 174.125 176.300 -0.026 0.000 1.038 112 R CA -0.590 55.503 56.100 -0.012 0.000 0.886 112 R CB 0.960 31.252 30.300 -0.013 0.000 1.249 112 R HN 0.274 nan 8.270 nan 0.000 0.463 113 L N 2.496 123.710 121.223 -0.015 0.000 2.333 113 L HA 0.615 4.944 4.340 -0.017 0.000 0.263 113 L C -2.219 174.642 176.870 -0.014 0.000 1.014 113 L CA -2.516 52.309 54.840 -0.024 0.000 0.820 113 L CB 2.354 44.414 42.059 0.002 0.000 1.352 113 L HN 0.529 nan 8.230 nan 0.000 0.421 114 P HA -0.015 nan 4.420 nan 0.000 0.263 114 P C -0.521 176.786 177.300 0.012 0.000 1.175 114 P CA 0.265 63.365 63.100 0.001 0.000 0.761 114 P CB 0.219 31.925 31.700 0.009 0.000 0.794 115 K N 1.729 122.137 120.400 0.014 0.000 3.193 115 K HA -0.283 4.027 4.320 -0.017 0.000 0.294 115 K C -0.061 176.547 176.600 0.014 0.000 1.185 115 K CA 0.923 57.220 56.287 0.016 0.000 0.866 115 K CB -1.638 30.874 32.500 0.021 0.000 1.227 115 K HN 0.593 nan 8.250 nan 0.000 0.467 116 D N -1.151 119.255 120.400 0.011 0.000 2.945 116 D HA -0.159 4.471 4.640 -0.017 0.000 0.225 116 D C 0.513 176.823 176.300 0.016 0.000 1.158 116 D CA 1.416 55.423 54.000 0.011 0.000 0.805 116 D CB -1.647 39.159 40.800 0.010 0.000 1.098 116 D HN 0.427 nan 8.370 nan 0.000 0.426 117 V N -2.164 117.761 119.914 0.019 0.000 3.376 117 V HA 0.131 4.241 4.120 -0.017 0.000 0.303 117 V C 1.521 177.633 176.094 0.031 0.000 1.100 117 V CA 0.068 62.383 62.300 0.025 0.000 1.126 117 V CB 1.002 32.842 31.823 0.028 0.000 1.085 117 V HN -0.026 nan 8.190 nan 0.000 0.480 118 K N 1.433 121.855 120.400 0.035 0.000 2.379 118 K HA 0.428 4.738 4.320 -0.017 0.000 0.194 118 K C 0.132 176.767 176.600 0.059 0.000 1.031 118 K CA 0.614 56.926 56.287 0.042 0.000 1.037 118 K CB 0.146 32.669 32.500 0.038 0.000 0.824 118 K HN 0.775 nan 8.250 nan 0.000 0.516 119 L N -2.369 118.893 121.223 0.064 0.000 2.622 119 L HA 0.533 4.862 4.340 -0.017 0.000 0.258 119 L C -1.937 174.992 176.870 0.099 0.000 0.996 119 L CA -0.956 53.938 54.840 0.091 0.000 0.858 119 L CB 2.319 44.426 42.059 0.079 0.000 1.449 119 L HN -0.182 nan 8.230 nan 0.000 0.411 120 E N 2.061 122.356 120.200 0.158 0.000 2.290 120 E HA 0.664 5.004 4.350 -0.017 0.000 0.274 120 E C -1.924 174.803 176.600 0.211 0.000 0.889 120 E CA -0.707 55.794 56.400 0.169 0.000 0.760 120 E CB 2.583 32.391 29.700 0.179 0.000 1.206 120 E HN 0.733 nan 8.360 nan 0.000 0.419 121 I N 4.023 124.672 120.570 0.132 0.000 2.466 121 I HA 0.275 4.434 4.170 -0.017 0.000 0.289 121 I C -0.418 175.755 176.117 0.093 0.000 1.026 121 I CA -0.741 60.617 61.300 0.097 0.000 1.078 121 I CB 1.900 39.938 38.000 0.063 0.000 1.249 121 I HN 0.551 nan 8.210 nan 0.000 0.429 122 E N 5.866 126.123 120.200 0.096 0.000 2.221 122 E HA 0.880 5.219 4.350 -0.017 0.000 0.268 122 E C -1.223 175.417 176.600 0.068 0.000 0.933 122 E CA -0.999 55.458 56.400 0.096 0.000 0.809 122 E CB 2.571 32.360 29.700 0.148 0.000 1.190 122 E HN 0.583 nan 8.360 nan 0.000 0.406 123 A N 2.519 125.376 122.820 0.061 0.000 2.498 123 A HA 0.676 4.985 4.320 -0.017 0.000 0.298 123 A C -1.027 176.537 177.584 -0.033 0.000 1.075 123 A CA -0.927 51.128 52.037 0.031 0.000 0.714 123 A CB 1.080 20.105 19.000 0.041 0.000 1.299 123 A HN 0.626 nan 8.150 nan 0.000 0.407 124 I N 1.102 121.606 120.570 -0.109 0.000 2.436 124 I HA 0.618 4.777 4.170 -0.017 0.000 0.289 124 I C 0.323 176.330 176.117 -0.183 0.000 1.010 124 I CA -0.436 60.682 61.300 -0.303 0.000 1.098 124 I CB 2.007 39.750 38.000 -0.428 0.000 1.266 124 I HN 0.761 nan 8.210 nan 0.000 0.434 125 A N 5.828 128.538 122.820 -0.184 0.000 2.356 125 A HA 0.912 5.222 4.320 -0.017 0.000 0.323 125 A C -0.663 176.857 177.584 -0.106 0.000 1.119 125 A CA -0.609 51.370 52.037 -0.096 0.000 0.790 125 A CB 1.835 20.807 19.000 -0.046 0.000 1.273 125 A HN 0.592 nan 8.150 nan 0.000 0.452 126 V N -0.184 119.693 119.914 -0.061 0.000 2.769 126 V HA 0.684 4.793 4.120 -0.017 0.000 0.312 126 V C 0.767 176.848 176.094 -0.023 0.000 1.061 126 V CA -0.591 61.681 62.300 -0.046 0.000 0.931 126 V CB 1.526 33.325 31.823 -0.041 0.000 1.010 126 V HN 1.102 nan 8.190 nan 0.000 0.433 127 R N 1.905 122.397 120.500 -0.013 0.000 2.051 127 R HA 0.429 4.758 4.340 -0.017 0.000 0.218 127 R C 0.581 176.879 176.300 -0.003 0.000 1.188 127 R CA 1.069 57.166 56.100 -0.004 0.000 0.992 127 R CB 0.338 30.639 30.300 0.003 0.000 0.883 127 R HN 0.888 nan 8.270 nan 0.000 0.444 128 S N 0.000 115.699 115.700 -0.001 0.000 2.498 128 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 128 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 128 S CB 0.000 63.201 63.200 0.001 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517