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 1vdm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YKXXXXXGEK PVITIPIHGD LKDKRVVIVD DVSDTGKTLE DATA SEQUENCE VVIEEVKKLG AKEIKIACLA MKPWTSVVPD YYVFRTEKWI VFPWEEFPVI DATA SEQUENCE EK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 D N 1.214 121.604 120.400 -0.017 0.000 2.133 2 D HA -0.051 4.589 4.640 -0.000 0.000 0.195 2 D C -0.035 176.219 176.300 -0.076 0.000 0.997 2 D CA 1.779 55.760 54.000 -0.032 0.000 0.840 2 D CB 0.270 41.034 40.800 -0.061 0.000 0.947 2 D HN 0.255 nan 8.370 nan 0.000 0.452 3 K N -0.712 119.597 120.400 -0.151 0.000 2.352 3 K HA 0.596 4.916 4.320 -0.000 0.000 0.240 3 K C -1.058 175.314 176.600 -0.380 0.000 1.017 3 K CA -0.932 55.127 56.287 -0.379 0.000 0.851 3 K CB 3.053 35.030 32.500 -0.873 0.000 1.261 3 K HN -0.314 nan 8.250 nan 0.000 0.451 4 V N 2.237 121.824 119.914 -0.544 0.000 2.384 4 V HA 0.263 4.383 4.120 -0.000 0.000 0.287 4 V C -1.438 174.238 176.094 -0.697 0.000 1.020 4 V CA -0.744 61.300 62.300 -0.427 0.000 0.850 4 V CB 0.608 32.214 31.823 -0.361 0.000 0.987 4 V HN 0.577 nan 8.190 nan 0.000 0.436 5 Y N 4.860 124.919 120.300 -0.402 0.000 2.854 5 Y HA 0.501 5.050 4.550 -0.000 0.000 0.330 5 Y C 0.237 175.919 175.900 -0.362 0.000 1.037 5 Y CA -0.769 57.053 58.100 -0.462 0.000 1.263 5 Y CB 0.630 38.799 38.460 -0.485 0.000 1.120 5 Y HN 0.436 nan 8.280 nan 0.000 0.532 6 L N 3.334 124.314 121.223 -0.406 0.000 2.453 6 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 6 L C 0.931 177.660 176.870 -0.235 0.000 1.182 6 L CA -0.128 54.481 54.840 -0.384 0.000 0.858 6 L CB 0.613 42.303 42.059 -0.615 0.000 1.120 6 L HN 0.586 nan 8.230 nan 0.000 0.474 7 T N -1.987 112.527 114.554 -0.066 0.000 2.899 7 T HA 0.110 4.460 4.350 -0.000 0.000 0.284 7 T C 0.923 175.687 174.700 0.106 0.000 1.004 7 T CA -0.549 61.574 62.100 0.038 0.000 1.043 7 T CB 0.760 69.755 68.868 0.212 0.000 1.013 7 T HN 0.551 nan 8.240 nan 0.000 0.518 8 W N -0.393 121.029 121.300 0.203 0.000 2.321 8 W HA -0.060 4.600 4.660 -0.000 0.000 0.306 8 W C 2.096 178.774 176.519 0.266 0.000 1.217 8 W CA 0.517 58.000 57.345 0.230 0.000 1.257 8 W CB -0.413 29.180 29.460 0.222 0.000 1.145 8 W HN 0.875 nan 8.180 nan 0.000 0.509 9 W N 1.155 122.676 121.300 0.369 0.000 2.358 9 W HA -0.232 4.428 4.660 -0.000 0.000 0.303 9 W C 2.278 178.953 176.519 0.260 0.000 1.208 9 W CA 2.165 59.676 57.345 0.277 0.000 1.274 9 W CB -0.671 28.912 29.460 0.205 0.000 1.138 9 W HN -0.037 nan 8.180 nan 0.000 0.515 10 Q N -0.467 119.450 119.800 0.194 0.000 2.084 10 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 10 Q C 2.159 178.238 176.000 0.131 0.000 0.978 10 Q CA 2.185 57.993 55.803 0.010 0.000 0.844 10 Q CB -0.695 28.121 28.738 0.130 0.000 0.898 10 Q HN 0.200 nan 8.270 nan 0.000 0.426 11 V N 1.651 121.694 119.914 0.215 0.000 2.295 11 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 11 V C 1.631 177.861 176.094 0.227 0.000 1.049 11 V CA 2.017 64.516 62.300 0.330 0.000 1.024 11 V CB -0.512 31.536 31.823 0.375 0.000 0.648 11 V HN 0.349 nan 8.190 nan 0.000 0.447 12 D N -0.349 120.156 120.400 0.174 0.000 2.149 12 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 12 D C 2.400 178.726 176.300 0.042 0.000 0.990 12 D CA 0.921 54.981 54.000 0.100 0.000 0.839 12 D CB -0.243 40.653 40.800 0.160 0.000 0.948 12 D HN 0.265 nan 8.370 nan 0.000 0.460 13 R N 0.539 120.959 120.500 -0.133 0.000 2.115 13 R HA 0.101 4.441 4.340 -0.000 0.000 0.226 13 R C 2.078 178.350 176.300 -0.047 0.000 1.100 13 R CA 0.721 56.733 56.100 -0.147 0.000 0.980 13 R CB -0.600 29.363 30.300 -0.561 0.000 0.875 13 R HN 0.127 nan 8.270 nan 0.000 0.445 14 A N 1.183 123.975 122.820 -0.048 0.000 1.873 14 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 14 A C 2.279 179.837 177.584 -0.042 0.000 1.186 14 A CA 0.963 52.934 52.037 -0.111 0.000 0.616 14 A CB -0.452 18.453 19.000 -0.157 0.000 0.823 14 A HN 0.156 nan 8.150 nan 0.000 0.442 15 I N -1.779 118.794 120.570 0.004 0.000 2.163 15 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 15 I C 2.268 178.349 176.117 -0.060 0.000 1.085 15 I CA 1.421 62.695 61.300 -0.044 0.000 1.347 15 I CB -0.376 37.572 38.000 -0.087 0.000 1.044 15 I HN 0.280 nan 8.210 nan 0.000 0.408 16 F N 0.932 120.864 119.950 -0.031 0.000 2.171 16 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 16 F C 2.534 178.301 175.800 -0.055 0.000 1.090 16 F CA 1.309 59.289 58.000 -0.033 0.000 1.293 16 F CB -0.785 38.197 39.000 -0.031 0.000 1.013 16 F HN 0.008 nan 8.300 nan 0.000 0.486 17 A N -0.140 122.750 122.820 0.117 0.000 1.898 17 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 17 A C 2.282 179.851 177.584 -0.025 0.000 1.181 17 A CA 1.278 53.326 52.037 0.018 0.000 0.620 17 A CB -1.008 17.964 19.000 -0.046 0.000 0.819 17 A HN 0.356 nan 8.150 nan 0.000 0.442 18 L N -0.677 120.516 121.223 -0.050 0.000 2.017 18 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 18 L C 3.132 179.921 176.870 -0.136 0.000 1.073 18 L CA 1.122 55.902 54.840 -0.100 0.000 0.745 18 L CB -0.612 41.398 42.059 -0.080 0.000 0.894 18 L HN 0.439 nan 8.230 nan 0.000 0.432 19 A N -0.203 122.575 122.820 -0.070 0.000 1.908 19 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 19 A C 2.145 179.705 177.584 -0.041 0.000 1.181 19 A CA 2.012 54.016 52.037 -0.054 0.000 0.627 19 A CB -0.511 18.487 19.000 -0.003 0.000 0.818 19 A HN 0.353 nan 8.150 nan 0.000 0.445 20 E N -0.070 120.128 120.200 -0.004 0.000 2.118 20 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 20 E C 2.023 178.599 176.600 -0.040 0.000 0.992 20 E CA 1.363 57.762 56.400 -0.003 0.000 0.804 20 E CB -0.004 29.703 29.700 0.012 0.000 0.741 20 E HN 0.422 nan 8.360 nan 0.000 0.458 21 K N -0.215 120.130 120.400 -0.091 0.000 2.116 21 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 21 K C 2.150 178.613 176.600 -0.228 0.000 1.052 21 K CA 0.550 56.766 56.287 -0.118 0.000 0.952 21 K CB -0.368 32.066 32.500 -0.109 0.000 0.729 21 K HN 0.239 nan 8.250 nan 0.000 0.446 22 L N 1.098 122.109 121.223 -0.355 0.000 2.456 22 L HA -0.090 4.249 4.340 -0.000 0.000 0.224 22 L C 2.415 179.255 176.870 -0.051 0.000 1.148 22 L CA 0.547 55.209 54.840 -0.298 0.000 0.825 22 L CB -0.169 41.731 42.059 -0.265 0.000 0.937 22 L HN 0.112 nan 8.230 nan 0.000 0.450 23 R N -0.116 120.359 120.500 -0.041 0.000 2.096 23 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 23 R C 2.005 178.319 176.300 0.024 0.000 1.127 23 R CA 0.971 57.067 56.100 -0.005 0.000 0.968 23 R CB -0.371 29.925 30.300 -0.006 0.000 0.861 23 R HN 0.363 nan 8.270 nan 0.000 0.440 24 E N 0.165 120.393 120.200 0.046 0.000 2.265 24 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 24 E C 1.276 177.957 176.600 0.134 0.000 0.996 24 E CA 0.869 57.316 56.400 0.078 0.000 0.832 24 E CB -0.016 29.738 29.700 0.091 0.000 0.756 24 E HN 0.314 nan 8.360 nan 0.000 0.491 25 Y N 1.335 121.642 120.300 0.012 0.000 2.523 25 Y HA 0.128 4.678 4.550 -0.000 0.000 0.279 25 Y C 0.060 175.967 175.900 0.011 0.000 1.139 25 Y CA 0.483 58.604 58.100 0.035 0.000 1.296 25 Y CB 0.180 38.681 38.460 0.068 0.000 1.045 25 Y HN -0.192 nan 8.280 nan 0.000 0.538 26 K N 1.191 121.547 120.400 -0.075 0.000 4.430 26 K HA -0.191 4.129 4.320 -0.000 0.000 0.283 26 K C -2.686 173.741 176.600 -0.289 0.000 0.845 26 K CA 0.223 56.419 56.287 -0.152 0.000 0.819 26 K CB -1.117 31.301 32.500 -0.136 0.000 1.735 26 K HN 0.292 nan 8.250 nan 0.000 0.429 27 P HA 0.020 nan 4.420 nan 0.000 0.271 27 P C 0.093 177.330 177.300 -0.105 0.000 1.216 27 P CA -0.136 62.879 63.100 -0.142 0.000 0.776 27 P CB 0.684 32.427 31.700 0.071 0.000 0.881 28 D N 0.512 120.855 120.400 -0.094 0.000 2.324 28 D HA 0.075 4.715 4.640 -0.000 0.000 0.212 28 D C 0.241 176.527 176.300 -0.023 0.000 0.984 28 D CA 1.060 55.024 54.000 -0.060 0.000 0.885 28 D CB 0.337 41.101 40.800 -0.060 0.000 0.996 28 D HN 0.075 nan 8.370 nan 0.000 0.505 29 V N 0.889 120.804 119.914 0.001 0.000 2.971 29 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 29 V C -0.721 175.396 176.094 0.037 0.000 1.130 29 V CA -0.815 61.495 62.300 0.016 0.000 0.964 29 V CB 3.102 34.937 31.823 0.019 0.000 1.029 29 V HN -0.136 nan 8.190 nan 0.000 0.427 30 I N 4.128 124.713 120.570 0.025 0.000 2.418 30 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 30 I C -0.947 175.179 176.117 0.015 0.000 1.008 30 I CA -0.362 60.953 61.300 0.026 0.000 1.104 30 I CB 1.866 39.873 38.000 0.011 0.000 1.264 30 I HN 0.434 nan 8.210 nan 0.000 0.438 31 I N 5.611 126.193 120.570 0.019 0.000 2.330 31 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 31 I C 0.671 176.786 176.117 -0.004 0.000 1.001 31 I CA -0.458 60.848 61.300 0.010 0.000 1.193 31 I CB 1.509 39.520 38.000 0.019 0.000 1.345 31 I HN 0.604 nan 8.210 nan 0.000 0.461 32 G N 6.112 114.900 108.800 -0.019 0.000 2.327 32 G HA2 0.440 4.400 3.960 -0.000 0.000 0.302 32 G HA3 0.440 4.400 3.960 -0.000 0.000 0.302 32 G C -0.182 174.694 174.900 -0.040 0.000 1.113 32 G CA -0.350 44.725 45.100 -0.041 0.000 0.921 32 G HN 0.392 nan 8.290 nan 0.000 0.425 33 V N 2.648 122.540 119.914 -0.037 0.000 2.421 33 V HA 0.364 4.484 4.120 -0.000 0.000 0.271 33 V C 1.079 177.144 176.094 -0.047 0.000 1.031 33 V CA -0.378 61.906 62.300 -0.027 0.000 1.032 33 V CB 0.072 31.887 31.823 -0.013 0.000 1.009 33 V HN 0.903 nan 8.190 nan 0.000 0.477 34 A N 5.527 128.325 122.820 -0.036 0.000 2.340 34 A HA 0.515 4.835 4.320 -0.000 0.000 0.268 34 A C 1.100 178.674 177.584 -0.018 0.000 1.100 34 A CA -0.416 51.594 52.037 -0.045 0.000 0.803 34 A CB 0.433 19.414 19.000 -0.032 0.000 1.043 34 A HN 0.875 nan 8.150 nan 0.000 0.488 35 R N 1.720 122.210 120.500 -0.016 0.000 2.189 35 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 35 R C 2.132 178.325 176.300 -0.178 0.000 1.012 35 R CA 0.897 56.954 56.100 -0.070 0.000 1.015 35 R CB -0.055 30.231 30.300 -0.022 0.000 0.938 35 R HN 0.824 nan 8.270 nan 0.000 0.472 36 G N 0.580 109.319 108.800 -0.102 0.000 2.475 36 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 36 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 36 G C 1.326 176.024 174.900 -0.337 0.000 1.125 36 G CA 0.989 46.007 45.100 -0.136 0.000 0.755 36 G HN 0.455 nan 8.290 nan 0.000 0.565 37 G N 0.034 108.701 108.800 -0.222 0.000 2.777 37 G HA2 0.141 4.101 3.960 -0.000 0.000 0.211 37 G HA3 0.141 4.101 3.960 -0.000 0.000 0.211 37 G C 1.650 176.409 174.900 -0.235 0.000 1.149 37 G CA 0.085 45.068 45.100 -0.195 0.000 0.785 37 G HN 0.407 nan 8.290 nan 0.000 0.536 38 L N 0.244 121.300 121.223 -0.277 0.000 1.955 38 L HA -0.088 4.252 4.340 -0.000 0.000 0.213 38 L C 2.815 179.530 176.870 -0.258 0.000 1.072 38 L CA 1.191 55.894 54.840 -0.228 0.000 0.755 38 L CB -0.471 41.460 42.059 -0.214 0.000 0.888 38 L HN 0.158 nan 8.230 nan 0.000 0.432 39 I N -0.280 120.044 120.570 -0.410 0.000 2.151 39 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 39 I C -0.286 175.708 176.117 -0.205 0.000 1.080 39 I CA 1.739 62.846 61.300 -0.321 0.000 1.339 39 I CB -1.553 36.171 38.000 -0.460 0.000 1.039 39 I HN 0.240 nan 8.210 nan 0.000 0.409 40 P HA -0.149 nan 4.420 nan 0.000 0.216 40 P C 1.519 178.770 177.300 -0.083 0.000 1.153 40 P CA 1.799 64.845 63.100 -0.090 0.000 0.848 40 P CB -0.025 31.641 31.700 -0.057 0.000 0.787 41 A N -0.462 122.297 122.820 -0.101 0.000 1.865 41 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 41 A C 2.355 179.904 177.584 -0.058 0.000 1.191 41 A CA 2.010 54.005 52.037 -0.069 0.000 0.623 41 A CB -1.791 17.167 19.000 -0.071 0.000 0.826 41 A HN 0.001 nan 8.150 nan 0.000 0.444 42 V N 0.307 120.179 119.914 -0.069 0.000 2.250 42 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 42 V C 2.730 178.806 176.094 -0.031 0.000 1.060 42 V CA 2.554 64.824 62.300 -0.049 0.000 1.030 42 V CB -0.867 30.918 31.823 -0.063 0.000 0.643 42 V HN 0.554 nan 8.190 nan 0.000 0.445 43 R N -0.636 119.833 120.500 -0.052 0.000 2.081 43 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 43 R C 2.317 178.583 176.300 -0.057 0.000 1.131 43 R CA 1.388 57.449 56.100 -0.064 0.000 0.960 43 R CB -0.504 29.725 30.300 -0.118 0.000 0.856 43 R HN 0.416 nan 8.270 nan 0.000 0.436 44 L N 0.478 121.662 121.223 -0.065 0.000 2.131 44 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 44 L C 2.720 179.571 176.870 -0.032 0.000 1.092 44 L CA 1.043 55.847 54.840 -0.058 0.000 0.759 44 L CB -0.370 41.658 42.059 -0.053 0.000 0.903 44 L HN 0.235 nan 8.230 nan 0.000 0.435 45 S N -0.735 114.956 115.700 -0.014 0.000 2.348 45 S HA -0.298 4.172 4.470 -0.000 0.000 0.221 45 S C 2.074 176.679 174.600 0.009 0.000 1.033 45 S CA 1.734 59.933 58.200 -0.001 0.000 1.010 45 S CB -0.232 62.972 63.200 0.006 0.000 0.891 45 S HN 0.613 nan 8.310 nan 0.000 0.442 46 H N 0.607 119.652 119.070 -0.042 0.000 2.357 46 H HA 0.142 4.698 4.556 -0.000 0.000 0.301 46 H C 1.904 177.218 175.328 -0.023 0.000 1.082 46 H CA 2.019 58.048 56.048 -0.031 0.000 1.342 46 H CB -0.384 29.358 29.762 -0.033 0.000 1.389 46 H HN 0.445 nan 8.280 nan 0.000 0.511 47 I N 0.106 120.661 120.570 -0.026 0.000 2.361 47 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 47 I C 1.558 177.629 176.117 -0.077 0.000 1.133 47 I CA 0.983 62.256 61.300 -0.045 0.000 1.413 47 I CB -0.062 37.919 38.000 -0.031 0.000 1.073 47 I HN 0.297 nan 8.210 nan 0.000 0.424 48 L N 0.072 121.249 121.223 -0.076 0.000 2.591 48 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 48 L C 1.059 177.879 176.870 -0.082 0.000 1.133 48 L CA 0.438 55.240 54.840 -0.063 0.000 0.880 48 L CB 0.012 42.045 42.059 -0.042 0.000 1.033 48 L HN 0.457 nan 8.230 nan 0.000 0.450 49 G N -0.413 108.307 108.800 -0.132 0.000 2.188 49 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.112 49 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.112 49 G C -0.081 174.754 174.900 -0.109 0.000 1.048 49 G CA -0.438 44.586 45.100 -0.126 0.000 0.720 49 G HN 0.301 nan 8.290 nan 0.000 0.487 50 D N -0.473 119.851 120.400 -0.127 0.000 2.701 50 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 50 D C 1.086 177.369 176.300 -0.028 0.000 1.155 50 D CA 1.533 55.504 54.000 -0.048 0.000 0.649 50 D CB -1.133 39.651 40.800 -0.027 0.000 1.050 50 D HN 1.390 nan 8.370 nan 0.000 0.425 51 I N -2.812 117.739 120.570 -0.032 0.000 2.581 51 I HA 0.428 4.597 4.170 -0.000 0.000 0.288 51 I C -1.699 174.411 176.117 -0.011 0.000 1.047 51 I CA -1.820 59.466 61.300 -0.023 0.000 1.374 51 I CB 0.679 38.663 38.000 -0.027 0.000 1.423 51 I HN -0.199 nan 8.210 nan 0.000 0.549 52 P HA -0.084 nan 4.420 nan 0.000 0.264 52 P C -0.933 176.366 177.300 -0.002 0.000 1.173 52 P CA 0.062 63.160 63.100 -0.004 0.000 0.761 52 P CB 0.741 32.440 31.700 -0.002 0.000 0.794 53 L N 3.647 124.868 121.223 -0.003 0.000 2.342 53 L HA 0.435 4.775 4.340 -0.000 0.000 0.276 53 L C -0.374 176.493 176.870 -0.006 0.000 0.997 53 L CA -0.457 54.379 54.840 -0.006 0.000 0.838 53 L CB 1.208 43.260 42.059 -0.013 0.000 1.224 53 L HN 0.130 nan 8.230 nan 0.000 0.416 54 K N 3.784 124.185 120.400 0.001 0.000 2.118 54 K HA 0.705 5.025 4.320 -0.000 0.000 0.254 54 K C -1.156 175.445 176.600 0.000 0.000 0.961 54 K CA -0.680 55.611 56.287 0.008 0.000 0.876 54 K CB 2.480 34.994 32.500 0.024 0.000 1.077 54 K HN 0.421 nan 8.250 nan 0.000 0.440 55 V N 3.192 123.107 119.914 0.001 0.000 2.656 55 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 55 V C -0.287 175.812 176.094 0.007 0.000 1.051 55 V CA -0.947 61.348 62.300 -0.007 0.000 0.893 55 V CB 2.062 33.872 31.823 -0.022 0.000 0.999 55 V HN 0.694 nan 8.190 nan 0.000 0.426 56 I N 2.924 123.495 120.570 0.001 0.000 2.730 56 I HA 0.668 4.838 4.170 -0.000 0.000 0.298 56 I C -1.812 174.304 176.117 -0.003 0.000 1.089 56 I CA -0.307 60.997 61.300 0.006 0.000 1.041 56 I CB 2.366 40.370 38.000 0.007 0.000 1.235 56 I HN 0.695 nan 8.210 nan 0.000 0.423 57 D N 6.183 126.581 120.400 -0.005 0.000 2.602 57 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 57 D C -1.572 174.710 176.300 -0.029 0.000 1.325 57 D CA -0.127 53.868 54.000 -0.009 0.000 0.952 57 D CB 1.966 42.764 40.800 -0.004 0.000 1.317 57 D HN 0.156 nan 8.370 nan 0.000 0.577 58 V N 4.984 124.883 119.914 -0.025 0.000 2.328 58 V HA 0.395 4.515 4.120 -0.000 0.000 0.278 58 V C 0.261 176.308 176.094 -0.077 0.000 1.021 58 V CA -0.721 61.531 62.300 -0.080 0.000 0.838 58 V CB 1.304 33.099 31.823 -0.047 0.000 0.999 58 V HN 0.294 nan 8.190 nan 0.000 0.447 59 K N 4.083 124.345 120.400 -0.229 0.000 2.185 59 K HA 0.537 4.857 4.320 -0.000 0.000 0.269 59 K C -1.026 175.255 176.600 -0.533 0.000 0.987 59 K CA -0.376 55.716 56.287 -0.324 0.000 0.865 59 K CB 1.760 33.954 32.500 -0.509 0.000 1.090 59 K HN 0.415 nan 8.250 nan 0.000 0.450 60 F N 3.123 122.838 119.950 -0.391 0.000 2.391 60 F HA 0.307 4.834 4.527 -0.000 0.000 0.359 60 F C 0.136 175.805 175.800 -0.218 0.000 1.122 60 F CA -0.413 57.429 58.000 -0.264 0.000 1.120 60 F CB 0.573 39.505 39.000 -0.113 0.000 1.142 60 F HN 0.365 nan 8.300 nan 0.000 0.483 61 Y N 2.749 123.111 120.300 0.102 0.000 2.409 61 Y HA 0.410 4.960 4.550 -0.000 0.000 0.339 61 Y C 0.339 176.280 175.900 0.067 0.000 1.033 61 Y CA -1.195 56.947 58.100 0.070 0.000 1.094 61 Y CB 1.982 40.458 38.460 0.026 0.000 1.210 61 Y HN 0.460 nan 8.280 nan 0.000 0.456 69 E N -0.466 119.775 120.200 0.067 0.000 2.416 69 E HA 0.644 4.994 4.350 -0.000 0.000 0.273 69 E C -1.344 175.312 176.600 0.093 0.000 0.935 69 E CA -0.802 55.660 56.400 0.103 0.000 0.784 69 E CB 2.844 32.636 29.700 0.154 0.000 1.301 69 E HN 0.365 nan 8.360 nan 0.000 0.454 70 K N 1.394 121.838 120.400 0.073 0.000 2.557 70 K HA 0.341 4.661 4.320 -0.000 0.000 0.257 70 K C -2.790 173.695 176.600 -0.193 0.000 0.933 70 K CA -1.669 54.603 56.287 -0.025 0.000 0.820 70 K CB 2.460 34.951 32.500 -0.016 0.000 1.330 70 K HN 0.298 nan 8.250 nan 0.000 0.432 71 P HA 0.176 nan 4.420 nan 0.000 0.274 71 P C -0.741 176.314 177.300 -0.408 0.000 1.237 71 P CA -0.442 62.198 63.100 -0.767 0.000 0.793 71 P CB 0.948 32.101 31.700 -0.912 0.000 0.977 72 V N 3.554 123.220 119.914 -0.413 0.000 2.501 72 V HA 0.196 4.316 4.120 -0.000 0.000 0.277 72 V C 0.523 176.500 176.094 -0.194 0.000 1.004 72 V CA -0.436 61.730 62.300 -0.224 0.000 0.862 72 V CB 1.013 32.753 31.823 -0.138 0.000 1.035 72 V HN 0.422 nan 8.190 nan 0.000 0.448 73 I N 3.719 124.205 120.570 -0.141 0.000 2.593 73 I HA -0.027 4.143 4.170 -0.000 0.000 0.304 73 I C 1.764 177.852 176.117 -0.047 0.000 1.176 73 I CA 0.408 61.651 61.300 -0.094 0.000 1.533 73 I CB 0.126 38.084 38.000 -0.071 0.000 1.492 73 I HN 0.592 nan 8.210 nan 0.000 0.704 74 T N 5.802 120.330 114.554 -0.042 0.000 2.881 74 T HA 0.017 4.367 4.350 -0.000 0.000 0.270 74 T C 0.893 175.602 174.700 0.014 0.000 1.068 74 T CA 1.247 63.347 62.100 -0.001 0.000 1.131 74 T CB -0.063 68.810 68.868 0.009 0.000 0.871 74 T HN 0.387 nan 8.240 nan 0.000 0.479 75 I N 2.417 122.993 120.570 0.009 0.000 2.560 75 I HA 0.263 4.433 4.170 -0.000 0.000 0.278 75 I C -2.563 173.578 176.117 0.039 0.000 1.089 75 I CA -2.239 59.078 61.300 0.030 0.000 1.086 75 I CB 2.535 40.546 38.000 0.018 0.000 1.202 75 I HN -0.081 nan 8.210 nan 0.000 0.471 76 P HA 0.273 nan 4.420 nan 0.000 0.274 76 P C -0.327 177.039 177.300 0.109 0.000 1.237 76 P CA -0.187 62.942 63.100 0.048 0.000 0.793 76 P CB 1.285 32.991 31.700 0.010 0.000 0.977 77 I N 1.749 122.357 120.570 0.062 0.000 2.496 77 I HA 0.123 4.293 4.170 -0.000 0.000 0.285 77 I C 0.977 177.147 176.117 0.090 0.000 1.080 77 I CA -0.164 61.188 61.300 0.086 0.000 1.404 77 I CB -0.289 37.733 38.000 0.038 0.000 1.403 77 I HN 0.340 nan 8.210 nan 0.000 0.539 78 H N 3.700 122.766 119.070 -0.006 0.000 2.481 78 H HA 0.640 5.196 4.556 -0.000 0.000 0.339 78 H C 0.576 175.901 175.328 -0.004 0.000 1.131 78 H CA 0.663 56.708 56.048 -0.005 0.000 1.301 78 H CB 1.370 31.129 29.762 -0.005 0.000 1.476 78 H HN 0.871 nan 8.280 nan 0.000 0.529 79 G N 2.293 111.112 108.800 0.032 0.000 2.760 79 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.246 79 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.246 79 G C -1.021 173.879 174.900 -0.000 0.000 1.359 79 G CA -0.230 44.883 45.100 0.022 0.000 0.861 79 G HN 0.899 nan 8.290 nan 0.000 0.541 80 D N -0.922 119.479 120.400 0.002 0.000 2.433 80 D HA 0.544 5.184 4.640 -0.000 0.000 0.236 80 D C 0.923 177.226 176.300 0.005 0.000 1.026 80 D CA -0.921 53.078 54.000 -0.001 0.000 0.884 80 D CB 1.469 42.266 40.800 -0.006 0.000 1.384 80 D HN 0.599 nan 8.370 nan 0.000 0.477 81 L N 0.041 121.267 121.223 0.006 0.000 2.910 81 L HA 0.160 4.500 4.340 -0.000 0.000 0.252 81 L C 0.635 177.509 176.870 0.007 0.000 1.195 81 L CA -0.675 54.171 54.840 0.010 0.000 1.003 81 L CB -0.110 41.959 42.059 0.017 0.000 1.328 81 L HN 0.059 nan 8.230 nan 0.000 0.540 82 K N 1.451 121.853 120.400 0.003 0.000 2.569 82 K HA -0.171 4.149 4.320 -0.000 0.000 0.280 82 K C 0.674 177.274 176.600 -0.000 0.000 0.984 82 K CA 0.744 57.032 56.287 0.002 0.000 1.064 82 K CB 0.212 32.712 32.500 -0.001 0.000 0.866 82 K HN 0.134 nan 8.250 nan 0.000 0.492 83 D N 0.874 121.274 120.400 0.000 0.000 3.070 83 D HA -0.200 4.440 4.640 -0.000 0.000 0.220 83 D C -0.904 175.389 176.300 -0.011 0.000 1.176 83 D CA 1.522 55.520 54.000 -0.004 0.000 0.924 83 D CB -0.362 40.433 40.800 -0.007 0.000 1.124 83 D HN 0.493 nan 8.370 nan 0.000 0.411 84 K N 0.309 120.706 120.400 -0.006 0.000 2.182 84 K HA 0.426 4.746 4.320 -0.000 0.000 0.262 84 K C 0.063 176.658 176.600 -0.007 0.000 0.957 84 K CA -0.761 55.517 56.287 -0.014 0.000 0.842 84 K CB 1.286 33.782 32.500 -0.007 0.000 1.099 84 K HN 0.018 nan 8.250 nan 0.000 0.438 85 R N 2.088 122.560 120.500 -0.047 0.000 2.288 85 R HA 0.165 4.505 4.340 -0.000 0.000 0.330 85 R C -0.310 176.013 176.300 0.039 0.000 1.069 85 R CA -0.316 55.754 56.100 -0.050 0.000 0.941 85 R CB 0.422 30.529 30.300 -0.322 0.000 0.998 85 R HN 0.260 nan 8.270 nan 0.000 0.452 86 V N 3.847 123.852 119.914 0.152 0.000 2.716 86 V HA 0.360 4.479 4.120 -0.000 0.000 0.304 86 V C 0.095 176.342 176.094 0.255 0.000 1.053 86 V CA -0.694 61.700 62.300 0.157 0.000 0.984 86 V CB 2.123 34.005 31.823 0.098 0.000 1.021 86 V HN 0.392 nan 8.190 nan 0.000 0.467 87 V N 4.928 124.953 119.914 0.185 0.000 2.447 87 V HA 0.455 4.575 4.120 -0.000 0.000 0.292 87 V C -0.320 175.821 176.094 0.078 0.000 1.021 87 V CA -0.324 62.067 62.300 0.152 0.000 0.850 87 V CB 1.567 33.490 31.823 0.167 0.000 1.005 87 V HN 0.641 nan 8.190 nan 0.000 0.426 88 I N 4.878 125.482 120.570 0.058 0.000 2.365 88 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 88 I C -0.407 175.728 176.117 0.030 0.000 1.004 88 I CA -0.559 60.763 61.300 0.036 0.000 1.311 88 I CB 1.695 39.713 38.000 0.030 0.000 1.401 88 I HN 0.263 nan 8.210 nan 0.000 0.491 89 V N 5.415 125.337 119.914 0.013 0.000 2.448 89 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 89 V C -0.642 175.443 176.094 -0.015 0.000 1.025 89 V CA -0.375 61.927 62.300 0.002 0.000 0.859 89 V CB 1.953 33.768 31.823 -0.014 0.000 0.988 89 V HN 0.677 nan 8.190 nan 0.000 0.431 90 D N 1.643 122.038 120.400 -0.008 0.000 2.596 90 D HA 0.339 4.979 4.640 -0.000 0.000 0.234 90 D C 0.362 176.643 176.300 -0.031 0.000 1.181 90 D CA -0.400 53.584 54.000 -0.027 0.000 0.856 90 D CB 2.388 43.184 40.800 -0.007 0.000 1.498 90 D HN 0.567 nan 8.370 nan 0.000 0.446 91 D N 0.630 120.972 120.400 -0.096 0.000 2.084 91 D HA -0.044 4.596 4.640 -0.000 0.000 0.196 91 D C 0.619 176.894 176.300 -0.042 0.000 0.985 91 D CA 0.821 54.689 54.000 -0.219 0.000 0.826 91 D CB 0.019 40.441 40.800 -0.630 0.000 0.978 91 D HN 0.081 nan 8.370 nan 0.000 0.456 92 V N -0.933 118.995 119.914 0.024 0.000 2.971 92 V HA 0.462 4.582 4.120 -0.000 0.000 0.309 92 V C -1.436 174.690 176.094 0.054 0.000 1.130 92 V CA -0.848 61.532 62.300 0.134 0.000 0.964 92 V CB 2.216 34.202 31.823 0.272 0.000 1.029 92 V HN 0.216 nan 8.190 nan 0.000 0.427 93 S N 3.953 119.663 115.700 0.016 0.000 2.567 93 S HA 0.284 4.754 4.470 -0.000 0.000 0.262 93 S C 0.231 174.816 174.600 -0.025 0.000 1.237 93 S CA -0.299 57.889 58.200 -0.020 0.000 1.093 93 S CB 0.423 63.585 63.200 -0.063 0.000 1.095 93 S HN 0.937 nan 8.310 nan 0.000 0.489 94 D N 2.987 123.399 120.400 0.020 0.000 2.196 94 D HA -0.067 4.573 4.640 -0.000 0.000 0.228 94 D C 2.151 178.554 176.300 0.171 0.000 1.028 94 D CA 2.118 56.170 54.000 0.087 0.000 0.924 94 D CB -0.392 40.465 40.800 0.096 0.000 1.025 94 D HN 0.588 nan 8.370 nan 0.000 0.438 95 T N -3.180 111.431 114.554 0.095 0.000 2.851 95 T HA 0.249 4.599 4.350 -0.000 0.000 0.262 95 T C 1.743 176.460 174.700 0.030 0.000 1.043 95 T CA 1.599 63.735 62.100 0.061 0.000 1.140 95 T CB -0.012 68.817 68.868 -0.066 0.000 0.872 95 T HN 0.433 nan 8.240 nan 0.000 0.446 96 G N 2.011 110.808 108.800 -0.005 0.000 2.179 96 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 96 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 96 G C 0.890 175.788 174.900 -0.003 0.000 0.990 96 G CA 0.670 45.768 45.100 -0.003 0.000 0.646 96 G HN 0.813 nan 8.290 nan 0.000 0.517 97 K N -0.135 120.238 120.400 -0.044 0.000 2.097 97 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 97 K C 2.025 178.705 176.600 0.133 0.000 1.049 97 K CA 2.006 58.284 56.287 -0.015 0.000 0.933 97 K CB -0.550 31.827 32.500 -0.205 0.000 0.717 97 K HN 0.257 nan 8.250 nan 0.000 0.442 98 T N 1.785 116.379 114.554 0.067 0.000 2.896 98 T HA 0.064 4.414 4.350 -0.000 0.000 0.263 98 T C 1.849 176.625 174.700 0.127 0.000 1.050 98 T CA 0.812 63.041 62.100 0.215 0.000 1.140 98 T CB -0.083 68.866 68.868 0.136 0.000 0.877 98 T HN 0.117 nan 8.240 nan 0.000 0.457 99 L N 0.640 121.902 121.223 0.066 0.000 2.093 99 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 99 L C 2.697 179.593 176.870 0.044 0.000 1.085 99 L CA 1.290 56.156 54.840 0.043 0.000 0.755 99 L CB -0.448 41.623 42.059 0.021 0.000 0.904 99 L HN 0.312 nan 8.230 nan 0.000 0.435 100 E N -0.372 119.859 120.200 0.051 0.000 2.110 100 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 100 E C 2.126 178.753 176.600 0.046 0.000 0.988 100 E CA 0.988 57.414 56.400 0.044 0.000 0.804 100 E CB 0.096 29.824 29.700 0.045 0.000 0.745 100 E HN 0.243 nan 8.360 nan 0.000 0.458 101 V N 0.507 120.463 119.914 0.069 0.000 3.141 101 V HA -0.127 3.993 4.120 -0.000 0.000 0.265 101 V C 1.751 177.856 176.094 0.017 0.000 1.126 101 V CA 0.860 63.182 62.300 0.038 0.000 1.141 101 V CB 0.267 32.110 31.823 0.034 0.000 0.743 101 V HN 0.130 nan 8.190 nan 0.000 0.492 102 V N -0.912 119.019 119.914 0.029 0.000 2.922 102 V HA 0.060 4.180 4.120 -0.000 0.000 0.242 102 V C 1.999 178.103 176.094 0.017 0.000 1.094 102 V CA 0.812 63.123 62.300 0.020 0.000 1.106 102 V CB 0.182 32.020 31.823 0.026 0.000 0.799 102 V HN 0.379 nan 8.190 nan 0.000 0.474 103 I N 0.480 121.062 120.570 0.020 0.000 2.226 103 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 103 I C 2.481 178.606 176.117 0.013 0.000 1.100 103 I CA 1.733 63.043 61.300 0.017 0.000 1.374 103 I CB -0.229 37.780 38.000 0.015 0.000 1.057 103 I HN 0.420 nan 8.210 nan 0.000 0.413 104 E N 0.530 120.736 120.200 0.010 0.000 2.015 104 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 104 E C 2.016 178.616 176.600 0.001 0.000 0.991 104 E CA 1.121 57.524 56.400 0.005 0.000 0.802 104 E CB -0.158 29.543 29.700 0.002 0.000 0.759 104 E HN 0.253 nan 8.360 nan 0.000 0.447 105 E N 0.712 120.910 120.200 -0.003 0.000 2.233 105 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 105 E C 1.753 178.352 176.600 -0.002 0.000 1.004 105 E CA 0.744 57.140 56.400 -0.008 0.000 0.819 105 E CB 0.022 29.715 29.700 -0.012 0.000 0.738 105 E HN 0.046 nan 8.360 nan 0.000 0.478 106 V N -0.170 119.748 119.914 0.006 0.000 3.052 106 V HA -0.063 4.057 4.120 -0.000 0.000 0.254 106 V C 1.890 177.991 176.094 0.012 0.000 1.100 106 V CA 1.330 63.638 62.300 0.012 0.000 1.112 106 V CB -0.172 31.663 31.823 0.021 0.000 0.738 106 V HN 0.183 nan 8.190 nan 0.000 0.469 107 K N -0.015 120.391 120.400 0.009 0.000 2.186 107 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 107 K C 2.158 178.759 176.600 0.003 0.000 1.052 107 K CA 0.684 56.976 56.287 0.009 0.000 0.965 107 K CB -0.049 32.456 32.500 0.008 0.000 0.746 107 K HN 0.362 nan 8.250 nan 0.000 0.457 108 K N 1.039 121.438 120.400 -0.002 0.000 2.009 108 K HA -0.102 4.218 4.320 -0.000 0.000 0.210 108 K C 1.762 178.357 176.600 -0.008 0.000 1.049 108 K CA 1.241 57.523 56.287 -0.008 0.000 0.929 108 K CB -0.184 32.308 32.500 -0.013 0.000 0.714 108 K HN 0.110 nan 8.250 nan 0.000 0.440 109 L N 0.670 121.888 121.223 -0.007 0.000 2.633 109 L HA 0.016 4.356 4.340 -0.000 0.000 0.235 109 L C 0.571 177.440 176.870 -0.001 0.000 1.163 109 L CA 0.208 55.044 54.840 -0.007 0.000 0.859 109 L CB -1.027 41.028 42.059 -0.005 0.000 0.973 109 L HN 0.385 nan 8.230 nan 0.000 0.451 110 G N 1.241 110.042 108.800 0.002 0.000 2.487 110 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.243 110 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.243 110 G C 0.019 174.926 174.900 0.011 0.000 0.918 110 G CA 0.034 45.138 45.100 0.005 0.000 1.260 110 G HN 0.507 nan 8.290 nan 0.000 0.408 111 A N 2.178 125.008 122.820 0.018 0.000 2.306 111 A HA 0.814 5.134 4.320 -0.000 0.000 0.314 111 A C 1.254 178.856 177.584 0.030 0.000 1.164 111 A CA 0.466 52.518 52.037 0.026 0.000 0.822 111 A CB 1.051 20.074 19.000 0.038 0.000 1.130 111 A HN 0.825 nan 8.150 nan 0.000 0.496 112 K N 0.663 121.080 120.400 0.029 0.000 1.985 112 K HA -0.080 4.240 4.320 -0.000 0.000 0.210 112 K C 0.448 177.078 176.600 0.051 0.000 1.047 112 K CA 1.757 58.060 56.287 0.028 0.000 0.932 112 K CB 0.022 32.530 32.500 0.013 0.000 0.716 112 K HN 0.796 nan 8.250 nan 0.000 0.439 113 E N -0.418 119.832 120.200 0.082 0.000 2.367 113 E HA 0.413 4.763 4.350 -0.000 0.000 0.273 113 E C -1.512 175.195 176.600 0.178 0.000 0.903 113 E CA -0.642 55.842 56.400 0.141 0.000 0.764 113 E CB 1.830 31.659 29.700 0.215 0.000 1.252 113 E HN 0.113 nan 8.360 nan 0.000 0.446 114 I N 3.015 123.670 120.570 0.142 0.000 2.512 114 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 114 I C -0.801 175.334 176.117 0.029 0.000 1.069 114 I CA -0.632 60.729 61.300 0.102 0.000 1.056 114 I CB 1.739 39.774 38.000 0.057 0.000 1.229 114 I HN 0.212 nan 8.210 nan 0.000 0.429 115 K N 6.755 127.145 120.400 -0.016 0.000 2.371 115 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 115 K C -1.108 175.475 176.600 -0.028 0.000 0.934 115 K CA -0.764 55.449 56.287 -0.123 0.000 0.798 115 K CB 3.209 35.463 32.500 -0.410 0.000 1.204 115 K HN 0.467 nan 8.250 nan 0.000 0.427 116 I N 1.985 122.547 120.570 -0.013 0.000 2.359 116 I HA 0.369 4.539 4.170 -0.000 0.000 0.294 116 I C -0.313 175.862 176.117 0.097 0.000 0.987 116 I CA -0.683 60.636 61.300 0.031 0.000 1.225 116 I CB 1.757 39.764 38.000 0.010 0.000 1.366 116 I HN 0.590 nan 8.210 nan 0.000 0.466 117 A N 6.131 129.016 122.820 0.109 0.000 2.311 117 A HA 0.687 5.007 4.320 -0.000 0.000 0.306 117 A C -0.959 176.686 177.584 0.101 0.000 1.189 117 A CA -0.336 51.790 52.037 0.149 0.000 0.791 117 A CB 0.934 19.995 19.000 0.102 0.000 1.172 117 A HN 0.777 nan 8.150 nan 0.000 0.481 118 C N 2.049 121.429 119.300 0.133 0.000 2.707 118 C HA 0.497 4.957 4.460 -0.000 0.000 0.313 118 C C 1.789 176.882 174.990 0.171 0.000 1.209 118 C CA -0.512 58.579 59.018 0.121 0.000 1.635 118 C CB 1.377 29.171 27.740 0.091 0.000 2.206 118 C HN 0.971 nan 8.230 nan 0.000 0.485 119 L N 1.576 122.920 121.223 0.202 0.000 2.023 119 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 119 L C 1.232 178.318 176.870 0.360 0.000 1.073 119 L CA 1.426 56.430 54.840 0.274 0.000 0.745 119 L CB -0.446 41.913 42.059 0.500 0.000 0.900 119 L HN 0.806 nan 8.230 nan 0.000 0.435 120 A N -0.433 122.644 122.820 0.428 0.000 2.350 120 A HA 0.748 5.068 4.320 -0.000 0.000 0.318 120 A C -0.689 176.969 177.584 0.124 0.000 1.132 120 A CA -0.373 51.890 52.037 0.376 0.000 0.811 120 A CB 1.935 21.198 19.000 0.437 0.000 1.313 120 A HN 0.078 nan 8.150 nan 0.000 0.454 121 M N 1.118 120.701 119.600 -0.028 0.000 2.322 121 M HA 0.375 4.855 4.480 -0.000 0.000 0.285 121 M C -2.072 174.051 176.300 -0.294 0.000 1.119 121 M CA -0.229 54.907 55.300 -0.274 0.000 0.953 121 M CB 1.805 33.943 32.600 -0.770 0.000 1.701 121 M HN 0.698 nan 8.290 nan 0.000 0.479 122 K N 5.630 125.822 120.400 -0.346 0.000 2.156 122 K HA 0.422 4.742 4.320 -0.000 0.000 0.271 122 K C -1.844 174.381 176.600 -0.625 0.000 0.995 122 K CA -1.578 54.348 56.287 -0.601 0.000 0.890 122 K CB 1.611 33.634 32.500 -0.795 0.000 1.073 122 K HN 0.410 nan 8.250 nan 0.000 0.454 123 P HA -0.174 nan 4.420 nan 0.000 0.217 123 P C 0.501 177.694 177.300 -0.178 0.000 1.148 123 P CA 1.562 64.453 63.100 -0.349 0.000 0.834 123 P CB -0.071 31.458 31.700 -0.286 0.000 0.783 124 W N -0.899 120.368 121.300 -0.056 0.000 3.256 124 W HA 0.387 5.047 4.660 0.000 0.000 0.269 124 W C 0.484 176.966 176.519 -0.062 0.000 1.310 124 W CA -0.712 56.601 57.345 -0.053 0.000 1.673 124 W CB -1.894 27.535 29.460 -0.051 0.000 1.115 124 W HN -0.236 nan 8.180 nan 0.000 0.686 125 T N 1.593 116.224 114.554 0.128 0.000 2.932 125 T HA 0.109 4.459 4.350 -0.000 0.000 0.312 125 T C 1.485 176.216 174.700 0.051 0.000 1.071 125 T CA 0.961 63.121 62.100 0.099 0.000 1.128 125 T CB 0.901 69.747 68.868 -0.036 0.000 0.984 125 T HN 0.289 nan 8.240 nan 0.000 0.549 126 S N 2.603 118.329 115.700 0.043 0.000 2.528 126 S HA 0.135 4.605 4.470 -0.000 0.000 0.219 126 S C 0.375 174.974 174.600 -0.001 0.000 0.985 126 S CA -0.206 58.006 58.200 0.019 0.000 0.914 126 S CB 0.242 63.453 63.200 0.017 0.000 0.776 126 S HN 0.459 nan 8.310 nan 0.000 0.526 127 V N 2.667 122.573 119.914 -0.013 0.000 2.327 127 V HA 0.377 4.497 4.120 -0.000 0.000 0.272 127 V C -0.406 175.652 176.094 -0.061 0.000 1.019 127 V CA -0.768 61.516 62.300 -0.027 0.000 0.814 127 V CB 1.190 33.004 31.823 -0.016 0.000 1.040 127 V HN 0.248 nan 8.190 nan 0.000 0.440 128 V N 8.089 127.961 119.914 -0.070 0.000 2.397 128 V HA 0.182 4.302 4.120 -0.000 0.000 0.262 128 V C -1.224 174.819 176.094 -0.086 0.000 1.047 128 V CA -1.060 61.173 62.300 -0.112 0.000 1.003 128 V CB 0.809 32.583 31.823 -0.081 0.000 1.037 128 V HN 0.680 nan 8.190 nan 0.000 0.480 129 P HA 0.071 nan 4.420 nan 0.000 0.269 129 P C 0.281 177.577 177.300 -0.006 0.000 1.217 129 P CA -0.112 62.974 63.100 -0.023 0.000 0.783 129 P CB 1.123 32.834 31.700 0.018 0.000 0.898 130 D N -0.389 119.957 120.400 -0.091 0.000 2.234 130 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 130 D C -0.031 175.945 176.300 -0.540 0.000 0.962 130 D CA 1.624 55.420 54.000 -0.339 0.000 0.855 130 D CB 0.083 40.589 40.800 -0.490 0.000 0.951 130 D HN 0.459 nan 8.370 nan 0.000 0.500 131 Y N -0.562 119.766 120.300 0.047 0.000 2.396 131 Y HA 0.336 4.886 4.550 -0.000 0.000 0.332 131 Y C -0.510 175.468 175.900 0.131 0.000 1.034 131 Y CA -1.399 56.715 58.100 0.024 0.000 1.057 131 Y CB 1.595 40.035 38.460 -0.034 0.000 1.220 131 Y HN -0.126 nan 8.280 nan 0.000 0.440 132 Y N -0.970 119.370 120.300 0.067 0.000 2.677 132 Y HA 0.707 5.257 4.550 0.000 0.000 0.334 132 Y C -1.455 174.398 175.900 -0.078 0.000 1.196 132 Y CA -1.137 56.962 58.100 -0.002 0.000 1.059 132 Y CB 0.466 38.925 38.460 -0.002 0.000 1.315 132 Y HN 0.273 nan 8.280 nan 0.000 0.455 133 V N -0.224 119.618 119.914 -0.120 0.000 3.054 133 V HA 0.271 4.391 4.120 -0.000 0.000 0.227 133 V C -0.080 175.848 176.094 -0.277 0.000 1.252 133 V CA 0.118 62.174 62.300 -0.407 0.000 1.279 133 V CB 0.043 31.416 31.823 -0.750 0.000 1.118 133 V HN 0.637 nan 8.190 nan 0.000 0.504 134 F N 1.328 121.382 119.950 0.173 0.000 2.384 134 F HA 0.634 5.161 4.527 -0.000 0.000 0.338 134 F C 0.475 176.388 175.800 0.187 0.000 1.103 134 F CA -0.265 57.813 58.000 0.130 0.000 1.157 134 F CB 0.733 39.774 39.000 0.068 0.000 1.167 134 F HN -0.037 nan 8.300 nan 0.000 0.529 135 R N 1.810 122.487 120.500 0.294 0.000 2.500 135 R HA 0.522 4.862 4.340 -0.000 0.000 0.299 135 R C -1.338 174.976 176.300 0.023 0.000 1.038 135 R CA -0.197 55.989 56.100 0.143 0.000 0.903 135 R CB 1.812 32.227 30.300 0.192 0.000 1.177 135 R HN 0.836 nan 8.270 nan 0.000 0.455 136 T N 1.172 115.680 114.554 -0.077 0.000 2.792 136 T HA 0.276 4.626 4.350 -0.000 0.000 0.303 136 T C -0.331 174.212 174.700 -0.261 0.000 1.310 136 T CA -0.461 61.563 62.100 -0.127 0.000 1.007 136 T CB 1.906 70.716 68.868 -0.097 0.000 1.335 136 T HN 0.710 nan 8.240 nan 0.000 0.504 137 E N -0.001 120.056 120.200 -0.238 0.000 2.490 137 E HA 0.243 4.593 4.350 -0.000 0.000 0.209 137 E C 0.089 176.666 176.600 -0.038 0.000 0.971 137 E CA -0.132 56.060 56.400 -0.347 0.000 0.988 137 E CB 0.702 30.242 29.700 -0.268 0.000 1.029 137 E HN 0.338 nan 8.360 nan 0.000 0.496 138 K N 0.746 121.131 120.400 -0.026 0.000 2.138 138 K HA 0.032 4.352 4.320 -0.000 0.000 0.251 138 K C -0.364 176.281 176.600 0.075 0.000 1.015 138 K CA -0.620 55.694 56.287 0.044 0.000 0.917 138 K CB 0.598 33.094 32.500 -0.006 0.000 1.021 138 K HN -0.002 nan 8.250 nan 0.000 0.485 139 W N 4.366 125.597 121.300 -0.114 0.000 2.591 139 W HA 0.061 4.721 4.660 -0.000 0.000 0.330 139 W C -0.726 175.611 176.519 -0.302 0.000 1.435 139 W CA -0.382 56.869 57.345 -0.158 0.000 1.350 139 W CB -0.499 28.867 29.460 -0.157 0.000 1.434 139 W HN 0.370 nan 8.180 nan 0.000 0.553 140 I N 6.959 127.559 120.570 0.050 0.000 2.342 140 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 140 I C -0.130 175.798 176.117 -0.315 0.000 1.010 140 I CA -0.759 60.371 61.300 -0.283 0.000 1.308 140 I CB 1.131 38.882 38.000 -0.415 0.000 1.400 140 I HN -0.137 nan 8.210 nan 0.000 0.488 141 V N 7.417 126.958 119.914 -0.621 0.000 2.334 141 V HA 0.320 4.440 4.120 -0.000 0.000 0.281 141 V C -0.133 175.557 176.094 -0.674 0.000 1.016 141 V CA -0.495 61.473 62.300 -0.553 0.000 0.832 141 V CB 0.797 32.146 31.823 -0.791 0.000 0.999 141 V HN 0.374 nan 8.190 nan 0.000 0.439 142 F N 6.087 125.719 119.950 -0.529 0.000 2.382 142 F HA 0.325 4.852 4.527 -0.000 0.000 0.331 142 F C -0.883 174.318 175.800 -0.998 0.000 1.121 142 F CA -1.641 55.802 58.000 -0.929 0.000 1.183 142 F CB 0.726 38.874 39.000 -1.420 0.000 1.207 142 F HN 0.351 nan 8.300 nan 0.000 0.555 143 P HA -0.241 nan 4.420 nan 0.000 0.217 143 P C 1.028 177.918 177.300 -0.684 0.000 1.158 143 P CA 2.196 64.638 63.100 -1.096 0.000 0.887 143 P CB -0.194 30.256 31.700 -2.083 0.000 0.792 144 W N -0.258 120.889 121.300 -0.255 0.000 2.825 144 W HA 0.151 4.811 4.660 -0.000 0.000 0.243 144 W C 0.344 176.950 176.519 0.146 0.000 1.293 144 W CA -0.119 57.291 57.345 0.109 0.000 1.403 144 W CB -1.323 28.259 29.460 0.204 0.000 1.134 144 W HN -0.046 nan 8.180 nan 0.000 0.666 145 E N 1.218 121.439 120.200 0.036 0.000 2.280 145 E HA 0.162 4.512 4.350 -0.000 0.000 0.264 145 E C -0.584 176.133 176.600 0.196 0.000 1.064 145 E CA -0.767 55.728 56.400 0.159 0.000 0.900 145 E CB 1.050 30.806 29.700 0.092 0.000 1.123 145 E HN 0.021 nan 8.360 nan 0.000 0.418 146 E N 1.055 121.381 120.200 0.210 0.000 2.313 146 E HA 0.105 4.455 4.350 -0.000 0.000 0.276 146 E C -0.910 175.879 176.600 0.315 0.000 1.031 146 E CA -0.548 55.992 56.400 0.233 0.000 0.857 146 E CB 0.517 30.320 29.700 0.172 0.000 1.040 146 E HN 0.208 nan 8.360 nan 0.000 0.408 147 F N 4.556 124.529 119.950 0.040 0.000 2.541 147 F HA 0.148 4.675 4.527 -0.000 0.000 0.378 147 F C -1.637 174.177 175.800 0.023 0.000 1.068 147 F CA -2.096 55.935 58.000 0.051 0.000 1.199 147 F CB -0.135 38.894 39.000 0.048 0.000 1.091 147 F HN 0.308 nan 8.300 nan 0.000 0.555 148 P HA 0.173 nan 4.420 nan 0.000 0.268 148 P C -0.957 176.346 177.300 0.005 0.000 1.205 148 P CA -0.102 62.995 63.100 -0.005 0.000 0.771 148 P CB 0.759 32.342 31.700 -0.194 0.000 0.858 149 V N 4.923 124.848 119.914 0.017 0.000 2.409 149 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 149 V C 0.144 176.236 176.094 -0.003 0.000 1.020 149 V CA -0.621 61.687 62.300 0.013 0.000 0.848 149 V CB 1.469 33.312 31.823 0.033 0.000 0.990 149 V HN 0.368 nan 8.190 nan 0.000 0.430 150 I N 5.000 125.558 120.570 -0.020 0.000 2.371 150 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 150 I C 0.586 176.702 176.117 -0.001 0.000 1.028 150 I CA 0.579 61.870 61.300 -0.015 0.000 1.345 150 I CB 0.573 38.555 38.000 -0.030 0.000 1.407 150 I HN 0.649 nan 8.210 nan 0.000 0.501 151 E N 5.057 125.263 120.200 0.009 0.000 2.316 151 E HA 0.511 4.861 4.350 -0.000 0.000 0.258 151 E C -0.533 176.074 176.600 0.012 0.000 0.952 151 E CA -1.111 55.296 56.400 0.011 0.000 0.818 151 E CB 1.716 31.426 29.700 0.017 0.000 1.260 151 E HN 0.386 nan 8.360 nan 0.000 0.416 152 K N 0.000 120.406 120.400 0.011 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.293 56.287 0.011 0.000 0.838 152 K CB 0.000 32.505 32.500 0.008 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543