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_I DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YXXXXXXGEK 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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 D N -0.140 120.274 120.400 0.023 0.000 2.370 2 D HA 0.159 4.799 4.640 0.000 0.000 0.230 2 D C -0.173 176.130 176.300 0.005 0.000 1.143 2 D CA 0.086 54.094 54.000 0.014 0.000 0.834 2 D CB 0.382 41.188 40.800 0.011 0.000 0.944 2 D HN 0.285 nan 8.370 nan 0.000 0.504 3 K N -0.262 120.133 120.400 -0.010 0.000 2.267 3 K HA 0.578 4.899 4.320 0.000 0.000 0.246 3 K C -1.113 175.375 176.600 -0.188 0.000 0.954 3 K CA -1.197 55.014 56.287 -0.126 0.000 0.824 3 K CB 2.939 35.274 32.500 -0.275 0.000 1.167 3 K HN -0.160 nan 8.250 nan 0.000 0.431 4 V N 2.954 122.670 119.914 -0.329 0.000 2.370 4 V HA 0.223 4.343 4.120 0.000 0.000 0.283 4 V C -1.273 174.531 176.094 -0.483 0.000 1.023 4 V CA -0.661 61.456 62.300 -0.305 0.000 0.857 4 V CB 0.384 32.004 31.823 -0.339 0.000 0.985 4 V HN 0.565 nan 8.190 nan 0.000 0.443 5 Y N 5.138 125.270 120.300 -0.279 0.000 2.595 5 Y HA 0.447 4.997 4.550 0.000 0.000 0.336 5 Y C 0.417 176.138 175.900 -0.298 0.000 0.996 5 Y CA -0.655 57.282 58.100 -0.273 0.000 1.260 5 Y CB 0.595 38.951 38.460 -0.173 0.000 1.108 5 Y HN 0.421 nan 8.280 nan 0.000 0.509 6 L N 3.499 124.519 121.223 -0.339 0.000 2.456 6 L HA 0.177 4.518 4.340 0.000 0.000 0.272 6 L C 0.862 177.608 176.870 -0.206 0.000 1.189 6 L CA -0.045 54.584 54.840 -0.352 0.000 0.846 6 L CB 0.768 42.524 42.059 -0.505 0.000 1.111 6 L HN 0.616 nan 8.230 nan 0.000 0.475 7 T N -2.382 112.109 114.554 -0.104 0.000 2.944 7 T HA 0.177 4.527 4.350 0.000 0.000 0.284 7 T C 0.739 175.467 174.700 0.046 0.000 1.010 7 T CA -0.630 61.472 62.100 0.004 0.000 1.025 7 T CB 0.928 69.884 68.868 0.147 0.000 1.079 7 T HN 0.560 nan 8.240 nan 0.000 0.516 8 W N -0.498 120.942 121.300 0.233 0.000 2.363 8 W HA 0.057 4.717 4.660 0.000 0.000 0.296 8 W C 2.220 178.966 176.519 0.377 0.000 1.212 8 W CA -0.025 57.493 57.345 0.288 0.000 1.260 8 W CB -0.075 29.534 29.460 0.248 0.000 1.131 8 W HN 0.801 nan 8.180 nan 0.000 0.530 9 W N 0.792 122.284 121.300 0.321 0.000 2.388 9 W HA -0.222 4.438 4.660 0.000 0.000 0.294 9 W C 1.931 178.575 176.519 0.207 0.000 1.212 9 W CA 1.141 58.620 57.345 0.224 0.000 1.271 9 W CB -0.122 29.430 29.460 0.153 0.000 1.126 9 W HN -0.015 nan 8.180 nan 0.000 0.535 10 Q N -0.145 119.748 119.800 0.155 0.000 2.046 10 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 10 Q C 2.111 178.227 176.000 0.193 0.000 0.975 10 Q CA 1.950 57.794 55.803 0.069 0.000 0.836 10 Q CB -0.508 28.261 28.738 0.052 0.000 0.896 10 Q HN 0.153 nan 8.270 nan 0.000 0.428 11 V N 1.392 121.457 119.914 0.252 0.000 2.295 11 V HA -0.260 3.860 4.120 0.000 0.000 0.246 11 V C 1.711 177.991 176.094 0.310 0.000 1.049 11 V CA 1.933 64.431 62.300 0.329 0.000 1.024 11 V CB -0.522 31.508 31.823 0.345 0.000 0.648 11 V HN 0.325 nan 8.190 nan 0.000 0.447 12 D N -0.183 120.438 120.400 0.370 0.000 2.123 12 D HA -0.163 4.477 4.640 0.000 0.000 0.196 12 D C 2.464 178.850 176.300 0.143 0.000 0.992 12 D CA 1.363 55.571 54.000 0.347 0.000 0.833 12 D CB -0.185 40.960 40.800 0.574 0.000 0.954 12 D HN 0.363 nan 8.370 nan 0.000 0.455 13 R N 0.260 120.663 120.500 -0.162 0.000 2.092 13 R HA 0.013 4.353 4.340 0.000 0.000 0.231 13 R C 2.294 178.569 176.300 -0.040 0.000 1.119 13 R CA 1.013 56.957 56.100 -0.260 0.000 0.970 13 R CB -0.168 29.769 30.300 -0.606 0.000 0.864 13 R HN 0.075 nan 8.270 nan 0.000 0.440 14 A N 1.379 124.196 122.820 -0.006 0.000 1.883 14 A HA -0.180 4.140 4.320 0.000 0.000 0.217 14 A C 2.132 179.731 177.584 0.026 0.000 1.186 14 A CA 1.348 53.361 52.037 -0.039 0.000 0.624 14 A CB -0.556 18.463 19.000 0.033 0.000 0.822 14 A HN 0.186 nan 8.150 nan 0.000 0.444 15 I N -1.977 118.660 120.570 0.110 0.000 2.163 15 I HA -0.265 3.905 4.170 0.000 0.000 0.243 15 I C 2.367 178.536 176.117 0.087 0.000 1.085 15 I CA 1.819 63.185 61.300 0.110 0.000 1.347 15 I CB -0.340 37.762 38.000 0.171 0.000 1.044 15 I HN 0.459 nan 8.210 nan 0.000 0.408 16 F N 1.522 121.477 119.950 0.008 0.000 2.134 16 F HA -0.231 4.296 4.527 0.000 0.000 0.299 16 F C 2.435 178.212 175.800 -0.038 0.000 1.097 16 F CA 1.405 59.404 58.000 -0.001 0.000 1.264 16 F CB -0.304 38.705 39.000 0.014 0.000 1.001 16 F HN 0.009 nan 8.300 nan 0.000 0.479 17 A N 0.674 123.566 122.820 0.120 0.000 1.858 17 A HA -0.153 4.167 4.320 0.000 0.000 0.216 17 A C 2.269 179.781 177.584 -0.120 0.000 1.190 17 A CA 1.888 53.929 52.037 0.006 0.000 0.617 17 A CB -1.249 17.735 19.000 -0.026 0.000 0.827 17 A HN 0.467 nan 8.150 nan 0.000 0.443 18 L N -0.632 120.522 121.223 -0.115 0.000 2.012 18 L HA -0.243 4.097 4.340 0.000 0.000 0.210 18 L C 3.107 179.834 176.870 -0.238 0.000 1.073 18 L CA 1.199 55.942 54.840 -0.162 0.000 0.748 18 L CB -0.583 41.418 42.059 -0.097 0.000 0.891 18 L HN 0.447 nan 8.230 nan 0.000 0.431 19 A N -0.318 122.368 122.820 -0.224 0.000 1.948 19 A HA -0.279 4.041 4.320 0.000 0.000 0.220 19 A C 2.201 179.607 177.584 -0.297 0.000 1.177 19 A CA 2.074 53.956 52.037 -0.258 0.000 0.636 19 A CB -0.478 18.354 19.000 -0.281 0.000 0.815 19 A HN 0.395 nan 8.150 nan 0.000 0.449 20 E N -0.250 119.743 120.200 -0.344 0.000 2.150 20 E HA -0.110 4.240 4.350 0.000 0.000 0.193 20 E C 1.832 178.318 176.600 -0.190 0.000 0.985 20 E CA 1.348 57.587 56.400 -0.270 0.000 0.814 20 E CB -0.112 29.441 29.700 -0.244 0.000 0.752 20 E HN 0.413 nan 8.360 nan 0.000 0.466 21 K N -0.358 119.908 120.400 -0.223 0.000 2.155 21 K HA 0.119 4.439 4.320 0.000 0.000 0.203 21 K C 1.832 178.245 176.600 -0.311 0.000 1.052 21 K CA 0.615 56.762 56.287 -0.233 0.000 0.948 21 K CB -0.137 32.195 32.500 -0.280 0.000 0.728 21 K HN 0.172 nan 8.250 nan 0.000 0.448 22 L N 0.105 121.107 121.223 -0.368 0.000 2.376 22 L HA -0.036 4.304 4.340 0.000 0.000 0.219 22 L C 1.991 178.815 176.870 -0.076 0.000 1.133 22 L CA 0.678 55.370 54.840 -0.247 0.000 0.816 22 L CB -0.152 41.775 42.059 -0.220 0.000 0.933 22 L HN 0.106 nan 8.230 nan 0.000 0.449 23 R N 0.155 120.593 120.500 -0.103 0.000 2.148 23 R HA -0.108 4.232 4.340 0.000 0.000 0.223 23 R C 1.885 178.168 176.300 -0.028 0.000 1.088 23 R CA 0.904 56.962 56.100 -0.069 0.000 0.985 23 R CB -0.051 30.197 30.300 -0.087 0.000 0.880 23 R HN 0.517 nan 8.270 nan 0.000 0.451 24 E N -0.355 119.843 120.200 -0.004 0.000 2.152 24 E HA -0.202 4.148 4.350 0.000 0.000 0.192 24 E C 1.437 178.100 176.600 0.105 0.000 0.983 24 E CA 0.912 57.335 56.400 0.039 0.000 0.818 24 E CB -0.110 29.619 29.700 0.049 0.000 0.758 24 E HN 0.309 nan 8.360 nan 0.000 0.467 25 Y N 1.655 121.943 120.300 -0.021 0.000 2.337 25 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 25 Y C -0.102 175.793 175.900 -0.007 0.000 1.123 25 Y CA 0.782 58.888 58.100 0.011 0.000 1.201 25 Y CB 0.316 38.803 38.460 0.046 0.000 1.011 25 Y HN -0.250 nan 8.280 nan 0.000 0.545 26 K N 0.570 120.892 120.400 -0.131 0.000 4.326 26 K HA -0.151 4.169 4.320 0.000 0.000 0.299 26 K C -2.777 173.599 176.600 -0.374 0.000 1.005 26 K CA 0.297 56.456 56.287 -0.213 0.000 0.935 26 K CB -1.397 31.002 32.500 -0.168 0.000 1.551 26 K HN 0.269 nan 8.250 nan 0.000 0.438 27 P HA 0.018 nan 4.420 nan 0.000 0.271 27 P C 0.138 177.342 177.300 -0.160 0.000 1.218 27 P CA -0.171 62.779 63.100 -0.249 0.000 0.780 27 P CB 0.641 32.324 31.700 -0.028 0.000 0.901 28 D N 0.361 120.679 120.400 -0.135 0.000 2.262 28 D HA 0.055 4.696 4.640 0.000 0.000 0.212 28 D C 0.366 176.634 176.300 -0.053 0.000 0.964 28 D CA 0.972 54.919 54.000 -0.088 0.000 0.875 28 D CB 0.373 41.126 40.800 -0.078 0.000 0.996 28 D HN 0.132 nan 8.370 nan 0.000 0.497 29 V N 0.339 120.233 119.914 -0.034 0.000 3.049 29 V HA 0.439 4.559 4.120 0.000 0.000 0.309 29 V C -1.564 174.532 176.094 0.003 0.000 1.148 29 V CA -0.824 61.465 62.300 -0.017 0.000 0.990 29 V CB 2.593 34.409 31.823 -0.010 0.000 1.039 29 V HN -0.146 nan 8.190 nan 0.000 0.430 30 I N 5.174 125.742 120.570 -0.003 0.000 2.562 30 I HA 0.540 4.710 4.170 0.000 0.000 0.301 30 I C -0.697 175.423 176.117 0.004 0.000 1.003 30 I CA -0.670 60.634 61.300 0.008 0.000 1.127 30 I CB 2.039 40.034 38.000 -0.008 0.000 1.304 30 I HN 0.415 nan 8.210 nan 0.000 0.446 31 I N 4.452 125.030 120.570 0.013 0.000 2.466 31 I HA 0.302 4.472 4.170 0.000 0.000 0.279 31 I C 0.390 176.508 176.117 0.003 0.000 1.033 31 I CA -0.384 60.921 61.300 0.007 0.000 1.123 31 I CB 1.496 39.504 38.000 0.013 0.000 1.237 31 I HN 0.633 nan 8.210 nan 0.000 0.460 32 G N 5.490 114.284 108.800 -0.010 0.000 2.370 32 G HA2 0.409 4.369 3.960 0.000 0.000 0.272 32 G HA3 0.409 4.369 3.960 0.000 0.000 0.272 32 G C -0.240 174.651 174.900 -0.016 0.000 1.208 32 G CA -0.226 44.862 45.100 -0.020 0.000 0.856 32 G HN 0.342 nan 8.290 nan 0.000 0.500 33 V N 3.170 123.077 119.914 -0.012 0.000 2.339 33 V HA 0.423 4.543 4.120 0.000 0.000 0.261 33 V C 1.122 177.209 176.094 -0.012 0.000 1.058 33 V CA -0.663 61.637 62.300 0.000 0.000 0.897 33 V CB 0.157 31.990 31.823 0.017 0.000 1.052 33 V HN 1.024 nan 8.190 nan 0.000 0.480 34 A N 6.789 129.604 122.820 -0.009 0.000 2.547 34 A HA 0.228 4.548 4.320 0.000 0.000 0.233 34 A C 1.349 178.945 177.584 0.021 0.000 1.067 34 A CA 0.278 52.309 52.037 -0.010 0.000 0.763 34 A CB 0.235 19.236 19.000 0.002 0.000 1.007 34 A HN 0.830 nan 8.150 nan 0.000 0.506 35 R N 2.074 122.594 120.500 0.032 0.000 2.140 35 R HA 0.056 4.396 4.340 0.000 0.000 0.200 35 R C 2.225 178.466 176.300 -0.099 0.000 1.069 35 R CA 0.986 57.080 56.100 -0.010 0.000 1.088 35 R CB -1.016 29.308 30.300 0.040 0.000 1.012 35 R HN 0.809 nan 8.270 nan 0.000 0.500 36 G N 1.445 110.248 108.800 0.004 0.000 2.507 36 G HA2 -0.270 3.690 3.960 0.000 0.000 0.221 36 G HA3 -0.270 3.690 3.960 0.000 0.000 0.221 36 G C 1.477 176.181 174.900 -0.326 0.000 1.119 36 G CA 1.150 46.204 45.100 -0.076 0.000 0.751 36 G HN 0.467 nan 8.290 nan 0.000 0.574 37 G N 0.360 109.063 108.800 -0.161 0.000 2.535 37 G HA2 -0.029 3.931 3.960 0.000 0.000 0.218 37 G HA3 -0.029 3.931 3.960 0.000 0.000 0.218 37 G C 1.647 176.444 174.900 -0.171 0.000 1.122 37 G CA 0.435 45.448 45.100 -0.144 0.000 0.769 37 G HN 0.464 nan 8.290 nan 0.000 0.549 38 L N -0.448 120.642 121.223 -0.221 0.000 2.156 38 L HA 0.019 4.359 4.340 0.000 0.000 0.208 38 L C 2.630 179.376 176.870 -0.207 0.000 1.095 38 L CA 0.116 54.850 54.840 -0.178 0.000 0.770 38 L CB -0.324 41.643 42.059 -0.154 0.000 0.914 38 L HN 0.109 nan 8.230 nan 0.000 0.439 39 I N 0.367 120.706 120.570 -0.386 0.000 2.091 39 I HA -0.217 3.953 4.170 0.000 0.000 0.239 39 I C -0.323 175.728 176.117 -0.109 0.000 1.061 39 I CA 2.140 63.252 61.300 -0.314 0.000 1.317 39 I CB -1.662 35.904 38.000 -0.723 0.000 1.031 39 I HN 0.140 nan 8.210 nan 0.000 0.401 40 P HA -0.126 nan 4.420 nan 0.000 0.216 40 P C 1.540 178.842 177.300 0.003 0.000 1.153 40 P CA 1.934 65.038 63.100 0.006 0.000 0.848 40 P CB -0.107 31.602 31.700 0.016 0.000 0.787 41 A N -0.524 122.277 122.820 -0.032 0.000 1.877 41 A HA -0.165 4.155 4.320 0.000 0.000 0.216 41 A C 2.345 179.921 177.584 -0.014 0.000 1.186 41 A CA 1.916 53.939 52.037 -0.023 0.000 0.620 41 A CB -1.735 17.242 19.000 -0.038 0.000 0.822 41 A HN 0.019 nan 8.150 nan 0.000 0.443 42 V N 0.195 120.103 119.914 -0.010 0.000 2.261 42 V HA -0.264 3.856 4.120 0.000 0.000 0.246 42 V C 2.696 178.860 176.094 0.117 0.000 1.047 42 V CA 2.133 64.451 62.300 0.029 0.000 1.015 42 V CB -0.831 31.020 31.823 0.048 0.000 0.642 42 V HN 0.493 nan 8.190 nan 0.000 0.446 43 R N -0.314 120.256 120.500 0.118 0.000 2.094 43 R HA -0.174 4.166 4.340 0.000 0.000 0.239 43 R C 2.288 178.662 176.300 0.123 0.000 1.137 43 R CA 1.715 57.904 56.100 0.148 0.000 0.943 43 R CB -0.796 29.585 30.300 0.136 0.000 0.850 43 R HN 0.438 nan 8.270 nan 0.000 0.433 44 L N 0.234 121.496 121.223 0.064 0.000 2.083 44 L HA -0.172 4.168 4.340 0.000 0.000 0.209 44 L C 2.747 179.622 176.870 0.008 0.000 1.083 44 L CA 1.086 55.942 54.840 0.026 0.000 0.752 44 L CB -0.467 41.593 42.059 0.001 0.000 0.899 44 L HN 0.238 nan 8.230 nan 0.000 0.433 45 S N -0.984 114.706 115.700 -0.016 0.000 2.359 45 S HA -0.236 4.234 4.470 0.000 0.000 0.224 45 S C 2.044 176.583 174.600 -0.102 0.000 1.035 45 S CA 1.264 59.409 58.200 -0.090 0.000 1.018 45 S CB -0.248 62.850 63.200 -0.170 0.000 0.876 45 S HN 0.455 nan 8.310 nan 0.000 0.448 46 H N 0.613 119.680 119.070 -0.005 0.000 2.299 46 H HA 0.050 4.606 4.556 0.000 0.000 0.302 46 H C 2.309 177.637 175.328 0.000 0.000 1.078 46 H CA 1.735 57.783 56.048 0.000 0.000 1.323 46 H CB -0.527 29.241 29.762 0.008 0.000 1.381 46 H HN 0.433 nan 8.280 nan 0.000 0.498 47 I N 0.968 121.619 120.570 0.135 0.000 2.286 47 I HA -0.231 3.940 4.170 0.000 0.000 0.248 47 I C 1.599 177.721 176.117 0.008 0.000 1.115 47 I CA 0.938 62.275 61.300 0.062 0.000 1.392 47 I CB -0.154 37.864 38.000 0.029 0.000 1.065 47 I HN 0.071 nan 8.210 nan 0.000 0.418 48 L N 1.282 122.499 121.223 -0.010 0.000 2.718 48 L HA 0.198 4.538 4.340 0.000 0.000 0.242 48 L C 0.887 177.739 176.870 -0.029 0.000 1.203 48 L CA 0.022 54.841 54.840 -0.036 0.000 1.011 48 L CB -0.837 41.193 42.059 -0.047 0.000 1.250 48 L HN 0.471 nan 8.230 nan 0.000 0.437 49 G N 0.067 108.861 108.800 -0.009 0.000 2.341 49 G HA2 -0.238 3.722 3.960 0.000 0.000 0.278 49 G HA3 -0.238 3.722 3.960 0.000 0.000 0.278 49 G C 0.021 174.908 174.900 -0.022 0.000 1.111 49 G CA -0.244 44.851 45.100 -0.009 0.000 0.982 49 G HN 0.514 nan 8.290 nan 0.000 0.502 50 D N -1.085 119.298 120.400 -0.028 0.000 2.720 50 D HA -0.228 4.412 4.640 0.000 0.000 0.229 50 D C 1.302 177.556 176.300 -0.077 0.000 1.198 50 D CA 1.733 55.686 54.000 -0.078 0.000 0.639 50 D CB -1.223 39.548 40.800 -0.048 0.000 1.003 50 D HN 1.387 nan 8.370 nan 0.000 0.411 51 I N -2.602 117.923 120.570 -0.074 0.000 2.662 51 I HA 0.407 4.577 4.170 0.000 0.000 0.291 51 I C -1.812 174.263 176.117 -0.069 0.000 1.046 51 I CA -1.843 59.419 61.300 -0.063 0.000 1.361 51 I CB 0.704 38.671 38.000 -0.055 0.000 1.429 51 I HN -0.218 nan 8.210 nan 0.000 0.558 52 P HA -0.013 nan 4.420 nan 0.000 0.260 52 P C -0.867 176.406 177.300 -0.045 0.000 1.172 52 P CA 0.050 63.122 63.100 -0.048 0.000 0.760 52 P CB 0.855 32.535 31.700 -0.033 0.000 0.773 53 L N 4.385 125.577 121.223 -0.051 0.000 2.317 53 L HA 0.480 4.820 4.340 0.000 0.000 0.281 53 L C -0.137 176.717 176.870 -0.025 0.000 1.024 53 L CA -0.243 54.572 54.840 -0.043 0.000 0.810 53 L CB 1.334 43.357 42.059 -0.061 0.000 1.240 53 L HN 0.251 nan 8.230 nan 0.000 0.427 54 K N 3.841 124.232 120.400 -0.016 0.000 2.378 54 K HA 0.660 4.980 4.320 0.000 0.000 0.252 54 K C -1.519 175.076 176.600 -0.008 0.000 0.931 54 K CA -0.861 55.423 56.287 -0.006 0.000 0.794 54 K CB 2.487 34.986 32.500 -0.000 0.000 1.181 54 K HN 0.378 nan 8.250 nan 0.000 0.425 55 V N 4.212 124.123 119.914 -0.005 0.000 2.483 55 V HA 0.502 4.622 4.120 0.000 0.000 0.295 55 V C -0.263 175.828 176.094 -0.005 0.000 1.035 55 V CA -0.793 61.503 62.300 -0.007 0.000 0.896 55 V CB 1.478 33.297 31.823 -0.007 0.000 0.986 55 V HN 0.697 nan 8.190 nan 0.000 0.447 56 I N 2.973 123.538 120.570 -0.008 0.000 2.730 56 I HA 0.639 4.809 4.170 0.000 0.000 0.298 56 I C -1.753 174.363 176.117 -0.002 0.000 1.089 56 I CA -0.349 60.945 61.300 -0.010 0.000 1.041 56 I CB 2.416 40.408 38.000 -0.013 0.000 1.235 56 I HN 0.641 nan 8.210 nan 0.000 0.423 57 D N 5.801 126.200 120.400 -0.003 0.000 2.602 57 D HA 0.406 5.046 4.640 0.000 0.000 0.245 57 D C -1.490 174.805 176.300 -0.009 0.000 1.325 57 D CA -0.065 53.938 54.000 0.005 0.000 0.952 57 D CB 2.085 42.890 40.800 0.008 0.000 1.317 57 D HN 0.172 nan 8.370 nan 0.000 0.577 58 V N 3.728 123.645 119.914 0.004 0.000 2.547 58 V HA 0.549 4.669 4.120 0.000 0.000 0.299 58 V C 0.206 176.269 176.094 -0.052 0.000 1.040 58 V CA -0.690 61.577 62.300 -0.055 0.000 0.913 58 V CB 1.913 33.724 31.823 -0.020 0.000 0.992 58 V HN 0.421 nan 8.190 nan 0.000 0.449 59 K N 2.615 122.887 120.400 -0.213 0.000 2.435 59 K HA 0.745 5.065 4.320 0.000 0.000 0.251 59 K C -1.978 174.387 176.600 -0.392 0.000 0.954 59 K CA -0.534 55.655 56.287 -0.162 0.000 0.820 59 K CB 1.964 34.378 32.500 -0.143 0.000 1.292 59 K HN 0.448 nan 8.250 nan 0.000 0.436 60 F N 1.316 121.173 119.950 -0.155 0.000 2.588 60 F HA 0.494 5.021 4.527 0.000 0.000 0.314 60 F C -0.681 174.970 175.800 -0.248 0.000 1.069 60 F CA -0.542 57.406 58.000 -0.087 0.000 0.931 60 F CB 1.339 40.330 39.000 -0.015 0.000 1.260 60 F HN 0.432 nan 8.300 nan 0.000 0.465 69 E N 0.988 121.270 120.200 0.136 0.000 2.256 69 E HA 0.350 4.700 4.350 0.000 0.000 0.243 69 E C -0.530 176.256 176.600 0.310 0.000 0.925 69 E CA -0.593 55.943 56.400 0.227 0.000 0.748 69 E CB 0.358 30.171 29.700 0.188 0.000 1.206 69 E HN 0.177 nan 8.360 nan 0.000 0.428 70 K N 4.470 125.015 120.400 0.243 0.000 2.276 70 K HA 0.286 4.606 4.320 0.000 0.000 0.283 70 K C -2.340 174.269 176.600 0.016 0.000 1.044 70 K CA -1.999 54.376 56.287 0.148 0.000 0.944 70 K CB 1.155 33.709 32.500 0.090 0.000 1.012 70 K HN 0.407 nan 8.250 nan 0.000 0.472 71 P HA 0.138 nan 4.420 nan 0.000 0.282 71 P C -0.572 176.527 177.300 -0.335 0.000 1.262 71 P CA -0.432 62.269 63.100 -0.664 0.000 0.773 71 P CB 0.816 32.233 31.700 -0.472 0.000 0.879 72 V N 6.055 125.767 119.914 -0.337 0.000 2.326 72 V HA 0.240 4.360 4.120 0.000 0.000 0.281 72 V C 0.815 176.836 176.094 -0.122 0.000 1.015 72 V CA -0.624 61.603 62.300 -0.122 0.000 0.823 72 V CB 1.111 32.960 31.823 0.044 0.000 1.009 72 V HN 0.462 nan 8.190 nan 0.000 0.436 73 I N 4.449 124.964 120.570 -0.091 0.000 2.453 73 I HA 0.013 4.183 4.170 0.000 0.000 0.300 73 I C 1.592 177.693 176.117 -0.027 0.000 1.159 73 I CA 0.307 61.568 61.300 -0.064 0.000 1.379 73 I CB 0.512 38.478 38.000 -0.057 0.000 1.460 73 I HN 0.601 nan 8.210 nan 0.000 0.601 74 T N 6.345 120.888 114.554 -0.019 0.000 2.995 74 T HA 0.136 4.486 4.350 0.000 0.000 0.269 74 T C 0.781 175.488 174.700 0.011 0.000 1.091 74 T CA 1.102 63.205 62.100 0.005 0.000 1.128 74 T CB -0.065 68.808 68.868 0.009 0.000 0.891 74 T HN 0.376 nan 8.240 nan 0.000 0.492 75 I N 2.372 122.944 120.570 0.004 0.000 2.563 75 I HA 0.279 4.450 4.170 0.000 0.000 0.281 75 I C -2.590 173.525 176.117 -0.002 0.000 1.110 75 I CA -2.165 59.143 61.300 0.013 0.000 1.073 75 I CB 2.823 40.831 38.000 0.013 0.000 1.215 75 I HN -0.104 nan 8.210 nan 0.000 0.460 76 P HA 0.454 nan 4.420 nan 0.000 0.279 76 P C -0.831 176.401 177.300 -0.114 0.000 1.282 76 P CA -0.267 62.781 63.100 -0.086 0.000 0.788 76 P CB 1.538 33.175 31.700 -0.104 0.000 1.139 77 I N -2.941 117.456 120.570 -0.288 0.000 2.828 77 I HA 0.663 4.833 4.170 0.000 0.000 0.302 77 I C -0.822 175.015 176.117 -0.467 0.000 1.101 77 I CA -1.052 60.130 61.300 -0.196 0.000 1.031 77 I CB 2.189 40.131 38.000 -0.095 0.000 1.231 77 I HN 0.323 nan 8.210 nan 0.000 0.427 78 H N 1.510 120.579 119.070 -0.002 0.000 2.985 78 H HA 0.928 5.484 4.556 0.000 0.000 0.360 78 H C -0.193 175.134 175.328 -0.002 0.000 1.221 78 H CA -0.222 55.825 56.048 -0.002 0.000 1.121 78 H CB 2.114 31.875 29.762 -0.002 0.000 1.854 78 H HN 1.207 nan 8.280 nan 0.000 0.551 79 G N 0.924 109.801 108.800 0.129 0.000 2.539 79 G HA2 0.158 4.118 3.960 0.000 0.000 0.686 79 G HA3 0.158 4.118 3.960 0.000 0.000 0.686 79 G C -1.662 173.261 174.900 0.038 0.000 1.258 79 G CA -0.612 44.528 45.100 0.066 0.000 0.846 79 G HN 0.884 nan 8.290 nan 0.000 0.647 80 D N 0.157 120.573 120.400 0.026 0.000 2.232 80 D HA 0.432 5.072 4.640 0.000 0.000 0.242 80 D C 1.079 177.385 176.300 0.011 0.000 1.093 80 D CA -0.911 53.099 54.000 0.017 0.000 0.845 80 D CB 1.323 42.132 40.800 0.014 0.000 1.124 80 D HN 0.465 nan 8.370 nan 0.000 0.467 81 L N 0.873 122.102 121.223 0.010 0.000 2.928 81 L HA 0.166 4.506 4.340 0.000 0.000 0.236 81 L C 0.686 177.560 176.870 0.008 0.000 1.290 81 L CA -0.615 54.230 54.840 0.008 0.000 1.099 81 L CB -0.523 41.543 42.059 0.011 0.000 1.437 81 L HN 0.152 nan 8.230 nan 0.000 0.493 82 K N 0.861 121.264 120.400 0.006 0.000 2.368 82 K HA 0.065 4.386 4.320 0.000 0.000 0.282 82 K C 0.284 176.885 176.600 0.001 0.000 1.035 82 K CA 0.258 56.548 56.287 0.006 0.000 0.973 82 K CB 0.290 32.793 32.500 0.005 0.000 0.957 82 K HN 0.090 nan 8.250 nan 0.000 0.474 83 D N 2.044 122.445 120.400 0.002 0.000 2.945 83 D HA -0.193 4.447 4.640 0.000 0.000 0.225 83 D C -1.087 175.205 176.300 -0.013 0.000 1.158 83 D CA 1.146 55.143 54.000 -0.004 0.000 0.805 83 D CB -0.694 40.102 40.800 -0.007 0.000 1.098 83 D HN 0.588 nan 8.370 nan 0.000 0.426 84 K N 0.162 120.556 120.400 -0.009 0.000 2.426 84 K HA 0.428 4.748 4.320 0.000 0.000 0.254 84 K C 0.010 176.601 176.600 -0.015 0.000 0.936 84 K CA -0.694 55.580 56.287 -0.022 0.000 0.801 84 K CB 2.001 34.491 32.500 -0.016 0.000 1.139 84 K HN -0.099 nan 8.250 nan 0.000 0.424 85 R N 2.065 122.527 120.500 -0.062 0.000 2.296 85 R HA 0.198 4.538 4.340 0.000 0.000 0.323 85 R C -0.245 176.056 176.300 0.002 0.000 1.067 85 R CA -0.351 55.712 56.100 -0.061 0.000 0.946 85 R CB 0.466 30.547 30.300 -0.365 0.000 0.991 85 R HN 0.238 nan 8.270 nan 0.000 0.448 86 V N 3.608 123.602 119.914 0.133 0.000 2.713 86 V HA 0.422 4.543 4.120 0.000 0.000 0.307 86 V C -0.209 176.032 176.094 0.244 0.000 1.052 86 V CA -0.782 61.599 62.300 0.135 0.000 0.967 86 V CB 1.978 33.851 31.823 0.085 0.000 1.019 86 V HN 0.450 nan 8.190 nan 0.000 0.459 87 V N 5.345 125.369 119.914 0.183 0.000 2.569 87 V HA 0.568 4.688 4.120 0.000 0.000 0.301 87 V C -0.655 175.496 176.094 0.096 0.000 1.044 87 V CA -0.340 62.068 62.300 0.179 0.000 0.874 87 V CB 1.573 33.527 31.823 0.217 0.000 1.002 87 V HN 0.739 nan 8.190 nan 0.000 0.424 88 I N 6.779 127.394 120.570 0.076 0.000 2.396 88 I HA 0.507 4.677 4.170 0.000 0.000 0.292 88 I C -0.457 175.690 176.117 0.051 0.000 0.999 88 I CA -0.656 60.674 61.300 0.050 0.000 1.310 88 I CB 1.793 39.816 38.000 0.040 0.000 1.404 88 I HN 0.315 nan 8.210 nan 0.000 0.496 89 V N 5.281 125.215 119.914 0.034 0.000 2.487 89 V HA 0.461 4.581 4.120 0.000 0.000 0.298 89 V C -0.563 175.540 176.094 0.015 0.000 1.028 89 V CA -0.410 61.908 62.300 0.030 0.000 0.860 89 V CB 1.945 33.779 31.823 0.018 0.000 0.991 89 V HN 0.678 nan 8.190 nan 0.000 0.427 90 D N 1.423 121.836 120.400 0.021 0.000 2.592 90 D HA 0.342 4.982 4.640 0.000 0.000 0.263 90 D C 0.118 176.422 176.300 0.006 0.000 1.132 90 D CA -0.339 53.665 54.000 0.007 0.000 0.996 90 D CB 2.519 43.331 40.800 0.020 0.000 1.442 90 D HN 0.570 nan 8.370 nan 0.000 0.486 91 D N -0.403 119.978 120.400 -0.030 0.000 2.146 91 D HA 0.013 4.653 4.640 0.000 0.000 0.209 91 D C 0.663 177.021 176.300 0.096 0.000 0.973 91 D CA 0.630 54.587 54.000 -0.073 0.000 0.860 91 D CB 0.033 40.574 40.800 -0.432 0.000 1.015 91 D HN 0.062 nan 8.370 nan 0.000 0.465 92 V N -0.417 119.552 119.914 0.092 0.000 2.760 92 V HA 0.463 4.584 4.120 0.000 0.000 0.309 92 V C -1.313 174.788 176.094 0.012 0.000 1.077 92 V CA -0.859 61.497 62.300 0.094 0.000 0.910 92 V CB 2.080 33.975 31.823 0.121 0.000 1.008 92 V HN 0.250 nan 8.190 nan 0.000 0.424 93 S N 4.606 120.279 115.700 -0.045 0.000 2.592 93 S HA 0.249 4.719 4.470 0.000 0.000 0.305 93 S C 0.370 174.908 174.600 -0.104 0.000 1.118 93 S CA -0.269 57.891 58.200 -0.067 0.000 1.075 93 S CB 0.351 63.489 63.200 -0.105 0.000 1.107 93 S HN 0.945 nan 8.310 nan 0.000 0.503 94 D N 3.284 123.665 120.400 -0.032 0.000 2.196 94 D HA -0.085 4.555 4.640 0.000 0.000 0.228 94 D C 2.060 178.433 176.300 0.121 0.000 1.028 94 D CA 2.112 56.126 54.000 0.023 0.000 0.924 94 D CB -0.410 40.475 40.800 0.141 0.000 1.025 94 D HN 0.616 nan 8.370 nan 0.000 0.438 95 T N -3.220 111.441 114.554 0.178 0.000 2.978 95 T HA 0.274 4.624 4.350 0.000 0.000 0.262 95 T C 1.672 176.421 174.700 0.080 0.000 1.063 95 T CA 1.430 63.641 62.100 0.185 0.000 1.140 95 T CB 0.264 69.184 68.868 0.087 0.000 0.886 95 T HN 0.434 nan 8.240 nan 0.000 0.470 96 G N 1.365 110.185 108.800 0.032 0.000 2.195 96 G HA2 -0.296 3.664 3.960 0.000 0.000 0.224 96 G HA3 -0.296 3.664 3.960 0.000 0.000 0.224 96 G C 0.760 175.672 174.900 0.019 0.000 0.990 96 G CA 0.698 45.808 45.100 0.016 0.000 0.639 96 G HN 0.664 nan 8.290 nan 0.000 0.514 97 K N 0.238 120.629 120.400 -0.016 0.000 2.000 97 K HA -0.174 4.146 4.320 0.000 0.000 0.218 97 K C 2.458 179.108 176.600 0.084 0.000 1.053 97 K CA 2.506 58.759 56.287 -0.056 0.000 0.946 97 K CB -0.516 31.801 32.500 -0.305 0.000 0.723 97 K HN 0.344 nan 8.250 nan 0.000 0.446 98 T N 2.065 116.678 114.554 0.099 0.000 2.746 98 T HA -0.104 4.246 4.350 0.000 0.000 0.267 98 T C 1.819 176.611 174.700 0.153 0.000 1.039 98 T CA 1.396 63.646 62.100 0.251 0.000 1.142 98 T CB -0.150 68.848 68.868 0.216 0.000 0.866 98 T HN 0.198 nan 8.240 nan 0.000 0.444 99 L N 0.686 121.963 121.223 0.089 0.000 2.265 99 L HA -0.095 4.245 4.340 0.000 0.000 0.215 99 L C 2.646 179.550 176.870 0.058 0.000 1.117 99 L CA 1.276 56.152 54.840 0.060 0.000 0.782 99 L CB -0.564 41.515 42.059 0.032 0.000 0.914 99 L HN 0.396 nan 8.230 nan 0.000 0.441 100 E N -0.437 119.806 120.200 0.071 0.000 2.072 100 E HA -0.150 4.201 4.350 0.000 0.000 0.190 100 E C 2.294 178.937 176.600 0.070 0.000 0.982 100 E CA 0.962 57.400 56.400 0.063 0.000 0.803 100 E CB 0.051 29.792 29.700 0.067 0.000 0.755 100 E HN 0.256 nan 8.360 nan 0.000 0.453 101 V N 1.144 121.121 119.914 0.105 0.000 2.255 101 V HA -0.255 3.865 4.120 0.000 0.000 0.247 101 V C 2.412 178.533 176.094 0.045 0.000 1.051 101 V CA 1.502 63.850 62.300 0.080 0.000 1.018 101 V CB -0.481 31.401 31.823 0.098 0.000 0.641 101 V HN 0.129 nan 8.190 nan 0.000 0.445 102 V N -0.002 119.942 119.914 0.050 0.000 2.332 102 V HA -0.294 3.826 4.120 0.000 0.000 0.248 102 V C 2.183 178.290 176.094 0.021 0.000 1.055 102 V CA 2.290 64.607 62.300 0.028 0.000 1.038 102 V CB -0.643 31.200 31.823 0.034 0.000 0.651 102 V HN 0.469 nan 8.190 nan 0.000 0.450 103 I N -0.552 120.034 120.570 0.027 0.000 2.361 103 I HA -0.174 3.996 4.170 0.000 0.000 0.251 103 I C 2.697 178.824 176.117 0.016 0.000 1.133 103 I CA 1.176 62.488 61.300 0.021 0.000 1.413 103 I CB -0.392 37.621 38.000 0.020 0.000 1.073 103 I HN 0.312 nan 8.210 nan 0.000 0.424 104 E N 0.997 121.208 120.200 0.018 0.000 2.031 104 E HA -0.210 4.140 4.350 0.000 0.000 0.193 104 E C 2.067 178.668 176.600 0.001 0.000 0.994 104 E CA 1.268 57.675 56.400 0.012 0.000 0.800 104 E CB -0.102 29.607 29.700 0.016 0.000 0.752 104 E HN 0.375 nan 8.360 nan 0.000 0.447 105 E N 0.225 120.421 120.200 -0.006 0.000 2.160 105 E HA -0.119 4.232 4.350 0.000 0.000 0.195 105 E C 2.201 178.788 176.600 -0.022 0.000 0.991 105 E CA 0.567 56.952 56.400 -0.025 0.000 0.810 105 E CB -0.155 29.523 29.700 -0.038 0.000 0.742 105 E HN 0.130 nan 8.360 nan 0.000 0.466 106 V N 0.823 120.732 119.914 -0.007 0.000 2.591 106 V HA -0.138 3.982 4.120 0.000 0.000 0.249 106 V C 2.175 178.272 176.094 0.005 0.000 1.053 106 V CA 1.218 63.518 62.300 0.000 0.000 1.068 106 V CB -0.228 31.603 31.823 0.013 0.000 0.689 106 V HN 0.151 nan 8.190 nan 0.000 0.462 107 K N 0.234 120.637 120.400 0.006 0.000 2.103 107 K HA -0.080 4.240 4.320 0.000 0.000 0.204 107 K C 2.083 178.686 176.600 0.005 0.000 1.052 107 K CA 0.973 57.265 56.287 0.009 0.000 0.945 107 K CB -0.119 32.386 32.500 0.010 0.000 0.722 107 K HN 0.362 nan 8.250 nan 0.000 0.443 108 K N 0.628 121.027 120.400 -0.001 0.000 2.442 108 K HA -0.084 4.236 4.320 0.000 0.000 0.199 108 K C 1.111 177.710 176.600 -0.002 0.000 1.044 108 K CA 0.787 57.072 56.287 -0.003 0.000 0.941 108 K CB 0.042 32.535 32.500 -0.011 0.000 0.759 108 K HN 0.156 nan 8.250 nan 0.000 0.472 109 L N -0.159 121.062 121.223 -0.002 0.000 2.818 109 L HA 0.222 4.562 4.340 0.000 0.000 0.243 109 L C 0.596 177.471 176.870 0.007 0.000 1.185 109 L CA -0.303 54.538 54.840 0.002 0.000 0.988 109 L CB 0.331 42.389 42.059 -0.003 0.000 1.292 109 L HN 0.211 nan 8.230 nan 0.000 0.519 110 G N 1.438 110.243 108.800 0.008 0.000 2.338 110 G HA2 -0.264 3.696 3.960 0.000 0.000 0.296 110 G HA3 -0.264 3.696 3.960 0.000 0.000 0.296 110 G C 0.414 175.322 174.900 0.014 0.000 1.040 110 G CA 0.205 45.311 45.100 0.011 0.000 1.004 110 G HN 0.533 nan 8.290 nan 0.000 0.509 111 A N -0.166 122.664 122.820 0.017 0.000 2.492 111 A HA 0.553 4.873 4.320 0.000 0.000 0.254 111 A C 1.451 179.053 177.584 0.030 0.000 1.091 111 A CA 1.198 53.250 52.037 0.025 0.000 0.768 111 A CB 0.403 19.422 19.000 0.032 0.000 1.028 111 A HN 0.744 nan 8.150 nan 0.000 0.498 112 K N 1.757 122.176 120.400 0.031 0.000 1.973 112 K HA -0.100 4.220 4.320 0.000 0.000 0.212 112 K C 0.469 177.101 176.600 0.054 0.000 1.047 112 K CA 1.713 58.020 56.287 0.033 0.000 0.937 112 K CB 0.000 32.514 32.500 0.023 0.000 0.721 112 K HN 0.814 nan 8.250 nan 0.000 0.440 113 E N -0.088 120.163 120.200 0.086 0.000 2.293 113 E HA 0.383 4.733 4.350 0.000 0.000 0.270 113 E C -1.423 175.277 176.600 0.167 0.000 0.879 113 E CA -0.606 55.875 56.400 0.135 0.000 0.756 113 E CB 1.805 31.635 29.700 0.216 0.000 1.208 113 E HN 0.180 nan 8.360 nan 0.000 0.428 114 I N 2.964 123.602 120.570 0.113 0.000 2.447 114 I HA 0.393 4.564 4.170 0.000 0.000 0.287 114 I C -0.624 175.499 176.117 0.010 0.000 1.023 114 I CA -0.816 60.537 61.300 0.087 0.000 1.083 114 I CB 1.782 39.809 38.000 0.047 0.000 1.245 114 I HN 0.160 nan 8.210 nan 0.000 0.434 115 K N 5.837 126.233 120.400 -0.005 0.000 2.318 115 K HA 0.717 5.037 4.320 0.000 0.000 0.249 115 K C -1.169 175.429 176.600 -0.003 0.000 0.942 115 K CA -0.391 55.822 56.287 -0.123 0.000 0.808 115 K CB 2.146 34.410 32.500 -0.393 0.000 1.189 115 K HN 0.455 nan 8.250 nan 0.000 0.428 116 I N 1.913 122.475 120.570 -0.014 0.000 2.474 116 I HA 0.621 4.792 4.170 0.000 0.000 0.294 116 I C -0.803 175.386 176.117 0.120 0.000 1.005 116 I CA -1.071 60.253 61.300 0.041 0.000 1.113 116 I CB 2.091 40.093 38.000 0.003 0.000 1.289 116 I HN 0.594 nan 8.210 nan 0.000 0.436 117 A N 5.630 128.535 122.820 0.141 0.000 2.353 117 A HA 0.754 5.074 4.320 0.000 0.000 0.299 117 A C -1.060 176.595 177.584 0.119 0.000 1.089 117 A CA -0.366 51.782 52.037 0.184 0.000 0.736 117 A CB 1.108 20.207 19.000 0.164 0.000 1.195 117 A HN 0.770 nan 8.150 nan 0.000 0.447 118 C N 1.529 120.911 119.300 0.137 0.000 2.848 118 C HA 0.535 4.995 4.460 0.000 0.000 0.317 118 C C 1.789 176.876 174.990 0.161 0.000 1.260 118 C CA -0.571 58.519 59.018 0.120 0.000 1.656 118 C CB 1.307 29.098 27.740 0.084 0.000 2.174 118 C HN 0.953 nan 8.230 nan 0.000 0.479 119 L N 1.091 122.427 121.223 0.187 0.000 2.068 119 L HA 0.151 4.491 4.340 0.000 0.000 0.204 119 L C 1.163 178.224 176.870 0.318 0.000 1.076 119 L CA 1.555 56.549 54.840 0.257 0.000 0.753 119 L CB -0.417 41.878 42.059 0.394 0.000 0.910 119 L HN 0.856 nan 8.230 nan 0.000 0.439 120 A N -0.522 122.484 122.820 0.311 0.000 2.483 120 A HA 0.839 5.159 4.320 0.000 0.000 0.286 120 A C -0.780 176.811 177.584 0.013 0.000 1.207 120 A CA -0.498 51.686 52.037 0.246 0.000 0.764 120 A CB 1.889 21.026 19.000 0.230 0.000 1.341 120 A HN 0.167 nan 8.150 nan 0.000 0.428 121 M N -1.439 118.063 119.600 -0.164 0.000 2.732 121 M HA 0.661 5.141 4.480 0.000 0.000 0.272 121 M C -1.649 174.411 176.300 -0.400 0.000 1.203 121 M CA -0.442 54.645 55.300 -0.354 0.000 0.841 121 M CB 1.625 33.824 32.600 -0.668 0.000 1.685 121 M HN 0.373 nan 8.290 nan 0.000 0.492 122 K N 0.399 120.496 120.400 -0.504 0.000 2.318 122 K HA 0.540 4.860 4.320 0.000 0.000 0.249 122 K C -2.399 173.710 176.600 -0.819 0.000 0.942 122 K CA -1.916 53.906 56.287 -0.775 0.000 0.808 122 K CB 1.895 33.744 32.500 -1.085 0.000 1.189 122 K HN 0.314 nan 8.250 nan 0.000 0.428 123 P HA -0.199 nan 4.420 nan 0.000 0.218 123 P C 0.441 177.596 177.300 -0.242 0.000 1.154 123 P CA 1.534 64.388 63.100 -0.410 0.000 0.872 123 P CB -0.009 31.538 31.700 -0.256 0.000 0.790 124 W N -1.926 119.348 121.300 -0.044 0.000 3.256 124 W HA 0.301 4.961 4.660 0.000 0.000 0.269 124 W C 0.422 176.914 176.519 -0.045 0.000 1.310 124 W CA -0.197 57.125 57.345 -0.038 0.000 1.673 124 W CB -1.937 27.506 29.460 -0.028 0.000 1.115 124 W HN -0.235 nan 8.180 nan 0.000 0.686 125 T N 1.672 116.180 114.554 -0.078 0.000 2.946 125 T HA 0.038 4.388 4.350 0.000 0.000 0.311 125 T C 1.518 176.228 174.700 0.016 0.000 1.063 125 T CA 1.096 63.189 62.100 -0.012 0.000 1.139 125 T CB 0.809 69.593 68.868 -0.140 0.000 0.994 125 T HN 0.331 nan 8.240 nan 0.000 0.547 126 S N 2.732 118.453 115.700 0.036 0.000 2.527 126 S HA 0.151 4.621 4.470 0.000 0.000 0.222 126 S C 0.368 174.966 174.600 -0.004 0.000 0.985 126 S CA -0.198 58.015 58.200 0.022 0.000 0.921 126 S CB 0.233 63.451 63.200 0.030 0.000 0.772 126 S HN 0.478 nan 8.310 nan 0.000 0.529 127 V N 2.301 122.202 119.914 -0.022 0.000 2.380 127 V HA 0.417 4.537 4.120 0.000 0.000 0.286 127 V C -0.580 175.470 176.094 -0.074 0.000 1.015 127 V CA -0.783 61.496 62.300 -0.036 0.000 0.834 127 V CB 1.554 33.365 31.823 -0.020 0.000 1.009 127 V HN 0.206 nan 8.190 nan 0.000 0.428 128 V N 7.750 127.616 119.914 -0.081 0.000 2.385 128 V HA 0.293 4.413 4.120 0.000 0.000 0.269 128 V C -1.867 174.173 176.094 -0.089 0.000 1.043 128 V CA -1.600 60.630 62.300 -0.116 0.000 0.906 128 V CB 1.392 33.160 31.823 -0.091 0.000 0.995 128 V HN 0.736 nan 8.190 nan 0.000 0.467 129 P HA 0.034 nan 4.420 nan 0.000 0.266 129 P C 0.091 177.373 177.300 -0.030 0.000 1.186 129 P CA 0.178 63.266 63.100 -0.019 0.000 0.767 129 P CB 0.589 32.318 31.700 0.049 0.000 0.820 130 D N -0.051 120.257 120.400 -0.152 0.000 2.317 130 D HA -0.003 4.637 4.640 0.000 0.000 0.211 130 D C -0.376 175.512 176.300 -0.686 0.000 0.966 130 D CA 1.219 54.944 54.000 -0.459 0.000 0.876 130 D CB -0.107 40.291 40.800 -0.670 0.000 0.927 130 D HN 0.453 nan 8.370 nan 0.000 0.519 131 Y N -0.597 119.720 120.300 0.028 0.000 2.358 131 Y HA 0.348 4.898 4.550 0.000 0.000 0.324 131 Y C -0.836 175.119 175.900 0.092 0.000 1.123 131 Y CA -1.657 56.442 58.100 -0.000 0.000 1.067 131 Y CB 0.799 39.231 38.460 -0.047 0.000 1.230 131 Y HN -0.133 nan 8.280 nan 0.000 0.429 132 Y N -1.116 119.213 120.300 0.047 0.000 2.689 132 Y HA 0.819 5.369 4.550 0.000 0.000 0.333 132 Y C -1.210 174.630 175.900 -0.099 0.000 1.190 132 Y CA -1.160 56.930 58.100 -0.017 0.000 1.063 132 Y CB 0.775 39.220 38.460 -0.025 0.000 1.294 132 Y HN 0.257 nan 8.280 nan 0.000 0.466 133 V N -0.498 119.351 119.914 -0.108 0.000 3.058 133 V HA 0.281 4.401 4.120 0.000 0.000 0.233 133 V C -0.375 175.460 176.094 -0.432 0.000 1.255 133 V CA 0.112 62.130 62.300 -0.470 0.000 1.267 133 V CB 0.242 31.608 31.823 -0.762 0.000 1.049 133 V HN 0.632 nan 8.190 nan 0.000 0.486 134 F N 0.654 120.701 119.950 0.163 0.000 2.432 134 F HA 0.691 5.218 4.527 0.000 0.000 0.329 134 F C 0.314 176.218 175.800 0.173 0.000 1.076 134 F CA -0.537 57.528 58.000 0.108 0.000 1.018 134 F CB 1.142 40.150 39.000 0.014 0.000 1.201 134 F HN -0.111 nan 8.300 nan 0.000 0.489 135 R N 1.024 121.691 120.500 0.279 0.000 2.628 135 R HA 0.677 5.017 4.340 0.000 0.000 0.288 135 R C -1.299 175.000 176.300 -0.003 0.000 0.980 135 R CA -0.293 55.868 56.100 0.102 0.000 0.891 135 R CB 2.128 32.512 30.300 0.140 0.000 1.188 135 R HN 0.845 nan 8.270 nan 0.000 0.450 136 T N 0.915 115.397 114.554 -0.120 0.000 2.733 136 T HA 0.203 4.553 4.350 0.000 0.000 0.312 136 T C -0.752 173.817 174.700 -0.219 0.000 1.590 136 T CA -0.516 61.504 62.100 -0.134 0.000 1.005 136 T CB 1.711 70.499 68.868 -0.132 0.000 1.528 136 T HN 0.747 nan 8.240 nan 0.000 0.496 137 E N 0.231 120.364 120.200 -0.111 0.000 2.562 137 E HA 0.235 4.585 4.350 0.000 0.000 0.214 137 E C 0.023 176.721 176.600 0.164 0.000 0.979 137 E CA -0.188 56.207 56.400 -0.008 0.000 1.002 137 E CB 0.804 30.597 29.700 0.154 0.000 1.048 137 E HN 0.365 nan 8.360 nan 0.000 0.488 138 K N 0.730 121.155 120.400 0.042 0.000 2.109 138 K HA 0.164 4.484 4.320 0.000 0.000 0.243 138 K C -0.380 176.250 176.600 0.051 0.000 1.006 138 K CA -0.706 55.618 56.287 0.061 0.000 0.917 138 K CB 1.232 33.723 32.500 -0.015 0.000 1.081 138 K HN 0.029 nan 8.250 nan 0.000 0.468 139 W N 4.104 125.346 121.300 -0.097 0.000 2.356 139 W HA 0.193 4.854 4.660 0.000 0.000 0.311 139 W C -0.883 175.465 176.519 -0.284 0.000 1.328 139 W CA -0.452 56.809 57.345 -0.139 0.000 1.251 139 W CB 0.206 29.591 29.460 -0.125 0.000 1.280 139 W HN 0.429 nan 8.180 nan 0.000 0.524 140 I N 7.129 127.140 120.570 -0.933 0.000 2.371 140 I HA 0.061 4.231 4.170 0.000 0.000 0.290 140 I C -0.046 175.374 176.117 -1.162 0.000 1.028 140 I CA -0.661 60.030 61.300 -1.014 0.000 1.345 140 I CB 0.970 38.288 38.000 -1.137 0.000 1.407 140 I HN -0.043 nan 8.210 nan 0.000 0.501 141 V N 7.526 126.893 119.914 -0.912 0.000 2.318 141 V HA 0.285 4.405 4.120 0.000 0.000 0.271 141 V C 0.060 175.745 176.094 -0.682 0.000 1.030 141 V CA -0.403 61.522 62.300 -0.625 0.000 0.844 141 V CB 0.364 31.820 31.823 -0.612 0.000 1.015 141 V HN 0.382 nan 8.190 nan 0.000 0.460 142 F N 6.045 125.602 119.950 -0.656 0.000 2.406 142 F HA 0.294 4.821 4.527 0.000 0.000 0.327 142 F C -0.859 174.413 175.800 -0.879 0.000 1.153 142 F CA -1.702 55.689 58.000 -1.016 0.000 1.218 142 F CB 0.294 38.114 39.000 -1.968 0.000 1.215 142 F HN 0.345 nan 8.300 nan 0.000 0.570 143 P HA -0.197 nan 4.420 nan 0.000 0.217 143 P C 0.739 177.902 177.300 -0.229 0.000 1.148 143 P CA 1.662 64.353 63.100 -0.682 0.000 0.828 143 P CB -0.168 30.464 31.700 -1.779 0.000 0.783 144 W N -0.563 120.689 121.300 -0.080 0.000 3.290 144 W HA 0.338 4.998 4.660 0.000 0.000 0.287 144 W C -0.072 176.528 176.519 0.134 0.000 1.288 144 W CA -0.433 57.026 57.345 0.190 0.000 1.725 144 W CB -0.816 28.805 29.460 0.269 0.000 1.103 144 W HN -0.127 nan 8.180 nan 0.000 0.670 145 E N 1.299 121.424 120.200 -0.125 0.000 2.222 145 E HA 0.266 4.616 4.350 0.000 0.000 0.272 145 E C -0.406 176.193 176.600 -0.002 0.000 0.982 145 E CA -0.850 55.561 56.400 0.017 0.000 0.842 145 E CB 1.322 31.014 29.700 -0.014 0.000 1.144 145 E HN -0.100 nan 8.360 nan 0.000 0.397 146 E N 0.543 120.772 120.200 0.047 0.000 2.292 146 E HA 0.366 4.716 4.350 0.000 0.000 0.258 146 E C -0.955 175.753 176.600 0.179 0.000 1.115 146 E CA -0.283 56.084 56.400 -0.054 0.000 0.929 146 E CB 0.450 30.163 29.700 0.020 0.000 1.161 146 E HN 0.185 nan 8.360 nan 0.000 0.453 147 F N 0.301 120.308 119.950 0.095 0.000 2.492 147 F HA 0.493 5.020 4.527 0.000 0.000 0.327 147 F C -1.729 174.111 175.800 0.066 0.000 1.079 147 F CA -2.903 55.155 58.000 0.096 0.000 0.967 147 F CB 0.082 39.151 39.000 0.115 0.000 1.169 147 F HN 0.206 nan 8.300 nan 0.000 0.472 148 P HA 0.506 nan 4.420 nan 0.000 0.282 148 P C -1.069 176.298 177.300 0.112 0.000 1.249 148 P CA -0.450 62.725 63.100 0.126 0.000 0.806 148 P CB 1.177 32.910 31.700 0.055 0.000 0.984 149 V N 3.324 123.286 119.914 0.079 0.000 2.612 149 V HA 0.353 4.473 4.120 0.000 0.000 0.301 149 V C 0.059 176.174 176.094 0.035 0.000 1.046 149 V CA -0.702 61.636 62.300 0.063 0.000 0.946 149 V CB 1.515 33.373 31.823 0.059 0.000 1.003 149 V HN 0.371 nan 8.190 nan 0.000 0.459 150 I N 3.423 124.008 120.570 0.025 0.000 2.354 150 I HA 0.552 4.722 4.170 0.000 0.000 0.292 150 I C 0.212 176.336 176.117 0.011 0.000 0.989 150 I CA -0.299 61.008 61.300 0.011 0.000 1.188 150 I CB 1.132 39.134 38.000 0.003 0.000 1.342 150 I HN 0.725 nan 8.210 nan 0.000 0.457 151 E N 4.505 124.710 120.200 0.007 0.000 2.396 151 E HA 0.545 4.895 4.350 0.000 0.000 0.251 151 E C -0.587 176.015 176.600 0.003 0.000 0.949 151 E CA -0.954 55.450 56.400 0.007 0.000 0.834 151 E CB 2.194 31.900 29.700 0.009 0.000 1.309 151 E HN 0.402 nan 8.360 nan 0.000 0.405 152 K N 0.000 120.402 120.400 0.003 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.287 56.287 0.001 0.000 0.838 152 K CB 0.000 32.501 32.500 0.001 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543