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 1df7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGLIWAQAT SGVIGRGGDI PWRLPEDQAH FREITMGHTI VMGRRTWDSL DATA SEQUENCE PAKVRPLPGR RNVVLSRQAD FMASGAEVVG SLEEALTSPE TWVIGGGQVY DATA SEQUENCE ALALPYATRC EVTEVDIGLP REAGDALAPV LDETWRGETG EWRFSRSGLR DATA SEQUENCE YRLYSYHRS 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 0.000 176.186 176.300 -0.190 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 V N 4.157 123.981 119.914 -0.151 0.000 2.384 2 V HA 0.904 5.025 4.120 0.002 0.000 0.287 2 V C 0.631 176.572 176.094 -0.255 0.000 1.020 2 V CA -0.293 61.898 62.300 -0.182 0.000 0.850 2 V CB 1.690 33.507 31.823 -0.011 0.000 0.987 2 V HN 0.924 nan 8.190 nan 0.000 0.436 3 G N 4.107 112.555 108.800 -0.585 0.000 2.473 3 G HA2 0.725 4.686 3.960 0.002 0.000 0.321 3 G HA3 0.725 4.686 3.960 0.002 0.000 0.321 3 G C -1.660 173.216 174.900 -0.040 0.000 1.200 3 G CA -0.623 44.114 45.100 -0.606 0.000 0.963 3 G HN 0.433 nan 8.290 nan 0.000 0.483 4 L N 0.696 122.109 121.223 0.317 0.000 2.329 4 L HA 0.647 4.989 4.340 0.002 0.000 0.279 4 L C -0.225 177.022 176.870 0.628 0.000 1.014 4 L CA -0.841 54.321 54.840 0.537 0.000 0.814 4 L CB 1.866 44.225 42.059 0.500 0.000 1.257 4 L HN 0.520 nan 8.230 nan 0.000 0.424 5 I N 2.948 123.922 120.570 0.672 0.000 2.499 5 I HA 0.649 4.820 4.170 0.002 0.000 0.288 5 I C -1.774 174.659 176.117 0.526 0.000 1.048 5 I CA -0.320 61.232 61.300 0.419 0.000 1.062 5 I CB 1.256 39.417 38.000 0.267 0.000 1.238 5 I HN 0.796 nan 8.210 nan 0.000 0.426 6 W N 6.464 127.845 121.300 0.135 0.000 3.074 6 W HA 0.858 5.517 4.660 -0.002 0.000 0.332 6 W C -2.089 174.521 176.519 0.151 0.000 1.253 6 W CA -1.039 56.382 57.345 0.126 0.000 1.180 6 W CB 0.760 30.094 29.460 -0.210 0.000 1.445 6 W HN 0.596 nan 8.180 nan 0.000 0.573 7 A N 2.337 125.466 122.820 0.516 0.000 2.330 7 A HA 0.736 5.057 4.320 0.002 0.000 0.313 7 A C -0.875 177.125 177.584 0.694 0.000 1.124 7 A CA -0.796 51.518 52.037 0.463 0.000 0.774 7 A CB 1.221 20.538 19.000 0.528 0.000 1.198 7 A HN 0.752 nan 8.150 nan 0.000 0.465 8 Q N 1.826 121.893 119.800 0.446 0.000 2.413 8 Q HA 0.812 5.154 4.340 0.002 0.000 0.276 8 Q C -0.277 175.694 176.000 -0.049 0.000 1.099 8 Q CA -0.814 55.213 55.803 0.373 0.000 0.814 8 Q CB 2.021 31.006 28.738 0.411 0.000 1.379 8 Q HN 0.975 nan 8.270 nan 0.000 0.436 9 A N 1.290 124.052 122.820 -0.098 0.000 2.346 9 A HA 0.245 4.566 4.320 0.002 0.000 0.252 9 A C 0.871 178.446 177.584 -0.015 0.000 1.089 9 A CA 0.076 51.996 52.037 -0.194 0.000 0.797 9 A CB 0.153 19.138 19.000 -0.025 0.000 1.047 9 A HN 0.893 nan 8.150 nan 0.000 0.494 10 T N 1.069 115.624 114.554 0.002 0.000 2.737 10 T HA -0.181 4.170 4.350 0.002 0.000 0.269 10 T C 2.077 176.810 174.700 0.054 0.000 1.040 10 T CA 2.242 64.377 62.100 0.059 0.000 1.142 10 T CB -0.425 68.490 68.868 0.078 0.000 0.861 10 T HN 1.016 nan 8.240 nan 0.000 0.456 11 S N 0.342 116.071 115.700 0.048 0.000 2.507 11 S HA 0.197 4.668 4.470 0.002 0.000 0.235 11 S C 1.933 176.564 174.600 0.051 0.000 0.988 11 S CA 0.967 59.196 58.200 0.049 0.000 0.944 11 S CB -0.402 62.829 63.200 0.052 0.000 0.762 11 S HN 0.775 nan 8.310 nan 0.000 0.526 12 G N -0.133 108.708 108.800 0.068 0.000 2.195 12 G HA2 -0.221 3.740 3.960 0.002 0.000 0.224 12 G HA3 -0.221 3.740 3.960 0.002 0.000 0.224 12 G C 0.031 174.981 174.900 0.084 0.000 0.990 12 G CA -0.170 44.966 45.100 0.060 0.000 0.639 12 G HN 0.657 nan 8.290 nan 0.000 0.514 13 V N 2.424 122.416 119.914 0.130 0.000 2.529 13 V HA 0.400 4.521 4.120 0.002 0.000 0.292 13 V C 1.738 178.022 176.094 0.316 0.000 1.028 13 V CA 1.031 63.437 62.300 0.177 0.000 1.074 13 V CB 1.051 32.992 31.823 0.197 0.000 0.958 13 V HN 0.644 nan 8.190 nan 0.000 0.481 14 I N 1.772 122.477 120.570 0.224 0.000 4.323 14 I HA 0.678 4.849 4.170 0.002 0.000 0.328 14 I C 0.751 176.887 176.117 0.032 0.000 1.310 14 I CA 0.234 61.690 61.300 0.260 0.000 1.186 14 I CB 0.833 38.957 38.000 0.208 0.000 1.130 14 I HN 0.609 nan 8.210 nan 0.000 0.411 15 G N 1.382 110.187 108.800 0.008 0.000 2.720 15 G HA2 0.687 4.649 3.960 0.002 0.000 0.295 15 G HA3 0.687 4.649 3.960 0.002 0.000 0.295 15 G C -1.819 173.058 174.900 -0.037 0.000 1.437 15 G CA -0.801 44.257 45.100 -0.070 0.000 0.886 15 G HN 0.232 nan 8.290 nan 0.000 0.509 16 R N 0.403 120.867 120.500 -0.060 0.000 2.515 16 R HA 0.511 4.852 4.340 0.002 0.000 0.278 16 R C 0.596 176.870 176.300 -0.043 0.000 1.107 16 R CA 0.265 56.346 56.100 -0.032 0.000 0.945 16 R CB 1.361 31.656 30.300 -0.008 0.000 1.219 16 R HN 2.020 nan 8.270 nan 0.000 0.434 17 G N 2.026 110.807 108.800 -0.031 0.000 2.225 17 G HA2 -0.222 3.740 3.960 0.002 0.000 0.267 17 G HA3 -0.222 3.740 3.960 0.002 0.000 0.267 17 G C 0.792 175.666 174.900 -0.043 0.000 1.024 17 G CA 0.718 45.798 45.100 -0.032 0.000 0.784 17 G HN 1.693 nan 8.290 nan 0.000 0.507 18 G N -1.709 107.061 108.800 -0.050 0.000 2.159 18 G HA2 -0.183 3.778 3.960 0.002 0.000 0.256 18 G HA3 -0.183 3.778 3.960 0.002 0.000 0.256 18 G C -0.044 174.807 174.900 -0.081 0.000 0.977 18 G CA 0.883 45.948 45.100 -0.057 0.000 0.652 18 G HN 1.023 nan 8.290 nan 0.000 0.531 19 D N -0.803 119.536 120.400 -0.102 0.000 2.566 19 D HA 0.553 5.194 4.640 0.002 0.000 0.254 19 D C 0.136 176.306 176.300 -0.216 0.000 1.090 19 D CA -0.697 53.215 54.000 -0.145 0.000 1.034 19 D CB 1.240 41.960 40.800 -0.132 0.000 1.434 19 D HN 0.123 nan 8.370 nan 0.000 0.509 20 I N 2.431 122.808 120.570 -0.322 0.000 2.337 20 I HA 0.125 4.296 4.170 0.002 0.000 0.291 20 I C -1.542 174.208 176.117 -0.612 0.000 1.046 20 I CA -1.483 59.462 61.300 -0.591 0.000 1.324 20 I CB 1.175 38.753 38.000 -0.704 0.000 1.409 20 I HN 0.008 nan 8.210 nan 0.000 0.494 21 P HA 0.023 nan 4.420 nan 0.000 0.269 21 P C -1.360 175.977 177.300 0.062 0.000 1.601 21 P CA 0.204 63.196 63.100 -0.180 0.000 0.831 21 P CB -0.653 31.050 31.700 0.005 0.000 1.688 22 W N -1.560 119.747 121.300 0.013 0.000 2.982 22 W HA 0.508 5.168 4.660 0.001 0.000 0.344 22 W C -1.883 174.636 176.519 0.001 0.000 1.215 22 W CA -1.235 56.119 57.345 0.014 0.000 1.182 22 W CB 0.613 30.089 29.460 0.026 0.000 1.437 22 W HN -0.227 nan 8.180 nan 0.000 0.570 23 R N 2.256 122.922 120.500 0.277 0.000 2.439 23 R HA 0.702 5.043 4.340 0.002 0.000 0.310 23 R C -1.946 174.484 176.300 0.216 0.000 0.955 23 R CA -0.895 55.297 56.100 0.153 0.000 0.853 23 R CB 1.431 31.781 30.300 0.084 0.000 1.171 23 R HN 0.811 nan 8.270 nan 0.000 0.449 24 L N 8.208 129.539 121.223 0.181 0.000 2.440 24 L HA 0.378 4.720 4.340 0.002 0.000 0.261 24 L C -2.189 174.690 176.870 0.015 0.000 1.382 24 L CA -1.581 53.311 54.840 0.087 0.000 0.871 24 L CB 1.706 43.824 42.059 0.099 0.000 1.052 24 L HN 0.528 nan 8.230 nan 0.000 0.509 25 P HA -0.183 nan 4.420 nan 0.000 0.218 25 P C 0.686 177.986 177.300 0.001 0.000 1.148 25 P CA 1.373 64.479 63.100 0.010 0.000 0.822 25 P CB 0.575 32.288 31.700 0.021 0.000 0.784 26 E N 0.078 120.251 120.200 -0.044 0.000 2.153 26 E HA -0.183 4.168 4.350 0.002 0.000 0.194 26 E C 1.837 178.408 176.600 -0.048 0.000 0.988 26 E CA 1.414 57.788 56.400 -0.043 0.000 0.811 26 E CB -0.855 28.797 29.700 -0.080 0.000 0.746 26 E HN 0.355 nan 8.360 nan 0.000 0.466 27 D N 0.165 120.493 120.400 -0.120 0.000 2.178 27 D HA -0.146 4.495 4.640 0.002 0.000 0.202 27 D C 1.707 178.091 176.300 0.141 0.000 0.974 27 D CA 0.961 54.964 54.000 0.004 0.000 0.841 27 D CB 0.117 40.917 40.800 -0.000 0.000 0.953 27 D HN 0.133 nan 8.370 nan 0.000 0.478 28 Q N -0.370 119.483 119.800 0.088 0.000 2.167 28 Q HA -0.065 4.277 4.340 0.002 0.000 0.202 28 Q C 2.203 178.315 176.000 0.185 0.000 0.970 28 Q CA 1.193 57.066 55.803 0.117 0.000 0.855 28 Q CB -0.102 28.662 28.738 0.044 0.000 0.911 28 Q HN 0.388 nan 8.270 nan 0.000 0.438 29 A N 0.435 123.334 122.820 0.131 0.000 1.898 29 A HA -0.242 4.079 4.320 0.002 0.000 0.216 29 A C 1.779 179.441 177.584 0.129 0.000 1.181 29 A CA 1.851 53.956 52.037 0.114 0.000 0.620 29 A CB -0.762 18.290 19.000 0.088 0.000 0.819 29 A HN 0.451 nan 8.150 nan 0.000 0.442 30 H N -1.233 117.872 119.070 0.059 0.000 2.321 30 H HA -0.174 4.383 4.556 0.003 0.000 0.300 30 H C 1.675 177.016 175.328 0.022 0.000 1.087 30 H CA 2.118 58.185 56.048 0.032 0.000 1.319 30 H CB -0.535 29.251 29.762 0.040 0.000 1.379 30 H HN 0.454 nan 8.280 nan 0.000 0.501 31 F N 1.240 121.112 119.950 -0.130 0.000 2.095 31 F HA -0.194 4.335 4.527 0.003 0.000 0.298 31 F C 2.804 178.490 175.800 -0.191 0.000 1.104 31 F CA 2.125 60.011 58.000 -0.189 0.000 1.232 31 F CB -0.449 38.531 39.000 -0.033 0.000 0.987 31 F HN 0.115 nan 8.300 nan 0.000 0.475 32 R N 0.531 120.983 120.500 -0.080 0.000 2.073 32 R HA -0.185 4.156 4.340 0.002 0.000 0.234 32 R C 2.197 178.354 176.300 -0.238 0.000 1.134 32 R CA 2.110 58.112 56.100 -0.163 0.000 0.952 32 R CB -0.486 29.824 30.300 0.016 0.000 0.850 32 R HN 0.446 nan 8.270 nan 0.000 0.433 33 E N 0.181 120.270 120.200 -0.186 0.000 2.085 33 E HA -0.210 4.142 4.350 0.002 0.000 0.194 33 E C 2.033 178.469 176.600 -0.273 0.000 0.994 33 E CA 1.305 57.599 56.400 -0.175 0.000 0.801 33 E CB -0.035 29.598 29.700 -0.111 0.000 0.743 33 E HN 0.368 nan 8.360 nan 0.000 0.453 34 I N 1.060 121.347 120.570 -0.472 0.000 2.233 34 I HA -0.166 4.006 4.170 0.002 0.000 0.243 34 I C 2.746 178.501 176.117 -0.603 0.000 1.093 34 I CA 1.669 62.598 61.300 -0.619 0.000 1.380 34 I CB -1.368 36.054 38.000 -0.963 0.000 1.067 34 I HN 0.228 nan 8.210 nan 0.000 0.413 35 T N -1.712 112.452 114.554 -0.649 0.000 3.043 35 T HA 0.006 4.358 4.350 0.002 0.000 0.263 35 T C 1.013 175.598 174.700 -0.192 0.000 1.094 35 T CA -0.177 61.667 62.100 -0.427 0.000 1.127 35 T CB -0.280 68.197 68.868 -0.652 0.000 0.905 35 T HN 0.015 nan 8.240 nan 0.000 0.490 36 M N 2.459 121.908 119.600 -0.251 0.000 2.248 36 M HA 0.381 4.863 4.480 0.002 0.000 0.343 36 M C 1.433 177.521 176.300 -0.352 0.000 1.243 36 M CA 0.873 56.044 55.300 -0.216 0.000 1.025 36 M CB -0.564 31.938 32.600 -0.164 0.000 1.759 36 M HN 0.606 nan 8.290 nan 0.000 0.452 37 G N 2.414 111.051 108.800 -0.272 0.000 2.184 37 G HA2 -0.219 3.742 3.960 0.002 0.000 0.264 37 G HA3 -0.219 3.742 3.960 0.002 0.000 0.264 37 G C 0.037 174.700 174.900 -0.395 0.000 0.975 37 G CA 0.437 45.337 45.100 -0.334 0.000 0.642 37 G HN 0.894 nan 8.290 nan 0.000 0.536 38 H N -0.534 118.575 119.070 0.066 0.000 2.824 38 H HA 0.627 5.187 4.556 0.006 0.000 0.345 38 H C -0.040 175.354 175.328 0.110 0.000 1.252 38 H CA 0.039 56.156 56.048 0.116 0.000 1.246 38 H CB 0.760 30.665 29.762 0.239 0.000 1.908 38 H HN 0.084 nan 8.280 nan 0.000 0.601 39 T N 2.733 117.448 114.554 0.268 0.000 2.856 39 T HA 0.421 4.773 4.350 0.002 0.000 0.292 39 T C 0.736 175.562 174.700 0.211 0.000 0.980 39 T CA -0.525 61.679 62.100 0.173 0.000 1.091 39 T CB -0.152 68.782 68.868 0.110 0.000 0.936 39 T HN 0.383 nan 8.240 nan 0.000 0.503 40 I N 0.066 120.750 120.570 0.190 0.000 2.530 40 I HA 0.830 5.001 4.170 0.002 0.000 0.297 40 I C -0.937 175.284 176.117 0.174 0.000 1.011 40 I CA -1.240 60.195 61.300 0.225 0.000 1.107 40 I CB 1.739 39.887 38.000 0.246 0.000 1.285 40 I HN 0.205 nan 8.210 nan 0.000 0.436 41 V N 6.978 126.993 119.914 0.169 0.000 2.495 41 V HA 0.623 4.744 4.120 0.002 0.000 0.298 41 V C 0.076 176.235 176.094 0.108 0.000 1.031 41 V CA -0.455 61.908 62.300 0.104 0.000 0.871 41 V CB 1.663 33.520 31.823 0.057 0.000 0.988 41 V HN 0.923 nan 8.190 nan 0.000 0.432 42 M N 3.225 122.871 119.600 0.077 0.000 2.569 42 M HA 0.845 5.327 4.480 0.002 0.000 0.279 42 M C -0.036 176.264 176.300 -0.000 0.000 1.253 42 M CA -0.552 54.779 55.300 0.051 0.000 0.867 42 M CB 2.157 34.840 32.600 0.138 0.000 1.727 42 M HN 0.612 nan 8.290 nan 0.000 0.467 43 G N 0.907 109.676 108.800 -0.051 0.000 2.572 43 G HA2 0.237 4.198 3.960 0.002 0.000 0.261 43 G HA3 0.237 4.198 3.960 0.002 0.000 0.261 43 G C 0.414 175.286 174.900 -0.046 0.000 1.197 43 G CA -0.527 44.526 45.100 -0.078 0.000 0.870 43 G HN 0.916 nan 8.290 nan 0.000 0.548 44 R N 0.343 120.764 120.500 -0.132 0.000 2.105 44 R HA -0.069 4.272 4.340 0.002 0.000 0.239 44 R C 2.477 178.763 176.300 -0.023 0.000 1.135 44 R CA 1.196 57.186 56.100 -0.184 0.000 0.967 44 R CB -0.287 29.683 30.300 -0.550 0.000 0.861 44 R HN 0.661 nan 8.270 nan 0.000 0.442 45 R N -0.837 119.632 120.500 -0.051 0.000 2.092 45 R HA -0.048 4.294 4.340 0.002 0.000 0.231 45 R C 2.264 178.572 176.300 0.014 0.000 1.119 45 R CA 1.849 57.938 56.100 -0.017 0.000 0.970 45 R CB -0.327 29.945 30.300 -0.047 0.000 0.864 45 R HN 0.212 nan 8.270 nan 0.000 0.440 46 T N 0.611 115.172 114.554 0.012 0.000 2.746 46 T HA -0.202 4.149 4.350 0.002 0.000 0.267 46 T C 1.228 175.981 174.700 0.089 0.000 1.039 46 T CA 1.113 63.224 62.100 0.017 0.000 1.142 46 T CB -0.248 68.617 68.868 -0.006 0.000 0.866 46 T HN 0.482 nan 8.240 nan 0.000 0.444 47 W N 2.460 123.755 121.300 -0.009 0.000 2.333 47 W HA -0.200 4.462 4.660 0.003 0.000 0.316 47 W C 1.416 177.966 176.519 0.052 0.000 1.215 47 W CA 1.555 58.928 57.345 0.046 0.000 1.278 47 W CB -0.386 29.137 29.460 0.105 0.000 1.154 47 W HN 0.244 nan 8.180 nan 0.000 0.486 48 D N 0.240 120.722 120.400 0.137 0.000 2.158 48 D HA -0.206 4.435 4.640 0.002 0.000 0.197 48 D C 2.389 178.632 176.300 -0.095 0.000 0.995 48 D CA 2.411 56.423 54.000 0.021 0.000 0.846 48 D CB -0.733 40.129 40.800 0.104 0.000 0.941 48 D HN 0.244 nan 8.370 nan 0.000 0.456 49 S N -0.282 115.369 115.700 -0.082 0.000 2.515 49 S HA -0.041 4.431 4.470 0.002 0.000 0.231 49 S C 1.070 175.578 174.600 -0.153 0.000 0.987 49 S CA -0.098 58.038 58.200 -0.106 0.000 0.936 49 S CB -0.426 62.719 63.200 -0.092 0.000 0.766 49 S HN 0.149 nan 8.310 nan 0.000 0.528 50 L N 2.415 123.510 121.223 -0.214 0.000 2.453 50 L HA 0.308 4.649 4.340 0.002 0.000 0.272 50 L C -2.286 174.447 176.870 -0.228 0.000 1.182 50 L CA -1.929 52.768 54.840 -0.237 0.000 0.858 50 L CB -0.026 41.837 42.059 -0.327 0.000 1.120 50 L HN 0.062 nan 8.230 nan 0.000 0.474 51 P HA 0.017 nan 4.420 nan 0.000 0.269 51 P C 0.191 177.396 177.300 -0.159 0.000 1.209 51 P CA -0.098 62.919 63.100 -0.138 0.000 0.776 51 P CB 0.936 32.575 31.700 -0.102 0.000 0.876 52 A N 4.455 127.193 122.820 -0.137 0.000 1.986 52 A HA -0.262 4.060 4.320 0.002 0.000 0.220 52 A C 1.742 179.266 177.584 -0.101 0.000 1.171 52 A CA 1.918 53.877 52.037 -0.131 0.000 0.640 52 A CB -1.053 17.894 19.000 -0.088 0.000 0.811 52 A HN 0.705 nan 8.150 nan 0.000 0.451 53 K N -0.132 120.223 120.400 -0.076 0.000 2.362 53 K HA -0.003 4.319 4.320 0.002 0.000 0.200 53 K C 0.654 177.227 176.600 -0.046 0.000 1.046 53 K CA 1.467 57.724 56.287 -0.050 0.000 0.952 53 K CB -0.397 32.081 32.500 -0.035 0.000 0.753 53 K HN 0.625 nan 8.250 nan 0.000 0.466 54 V N -1.492 118.379 119.914 -0.070 0.000 2.909 54 V HA 0.375 4.496 4.120 0.002 0.000 0.362 54 V C -0.360 175.674 176.094 -0.100 0.000 1.356 54 V CA -0.889 61.382 62.300 -0.049 0.000 1.195 54 V CB -0.339 31.472 31.823 -0.020 0.000 1.256 54 V HN 0.203 nan 8.190 nan 0.000 0.567 55 R N 3.071 123.467 120.500 -0.173 0.000 2.358 55 R HA 0.552 4.893 4.340 0.002 0.000 0.309 55 R C -2.723 173.490 176.300 -0.144 0.000 1.026 55 R CA -1.610 54.264 56.100 -0.377 0.000 0.909 55 R CB 2.082 31.988 30.300 -0.657 0.000 1.153 55 R HN 0.403 nan 8.270 nan 0.000 0.515 56 P HA 0.073 nan 4.420 nan 0.000 0.274 56 P C -0.475 176.895 177.300 0.115 0.000 1.246 56 P CA -0.397 62.837 63.100 0.224 0.000 0.795 56 P CB 1.080 33.012 31.700 0.386 0.000 1.006 57 L N 3.106 124.423 121.223 0.156 0.000 2.410 57 L HA 0.191 4.532 4.340 0.002 0.000 0.273 57 L C -1.570 175.364 176.870 0.107 0.000 1.144 57 L CA -1.664 53.254 54.840 0.129 0.000 0.863 57 L CB 0.079 42.255 42.059 0.196 0.000 1.140 57 L HN 0.291 nan 8.230 nan 0.000 0.463 58 P HA 0.056 nan 4.420 nan 0.000 0.271 58 P C 0.652 177.972 177.300 0.033 0.000 1.218 58 P CA 0.277 63.407 63.100 0.050 0.000 0.780 58 P CB 1.147 32.867 31.700 0.035 0.000 0.901 59 G N 1.744 110.558 108.800 0.024 0.000 2.162 59 G HA2 -0.251 3.710 3.960 0.002 0.000 0.260 59 G HA3 -0.251 3.710 3.960 0.002 0.000 0.260 59 G C 0.140 175.036 174.900 -0.006 0.000 0.976 59 G CA 0.008 45.108 45.100 -0.001 0.000 0.655 59 G HN 0.665 nan 8.290 nan 0.000 0.533 60 R N -0.984 119.534 120.500 0.030 0.000 2.725 60 R HA 0.592 4.933 4.340 0.002 0.000 0.277 60 R C 0.067 176.415 176.300 0.080 0.000 0.987 60 R CA -0.989 55.141 56.100 0.050 0.000 0.901 60 R CB 1.315 31.654 30.300 0.065 0.000 1.207 60 R HN 0.171 nan 8.270 nan 0.000 0.463 61 R N 2.204 122.755 120.500 0.085 0.000 2.242 61 R HA 0.179 4.521 4.340 0.002 0.000 0.334 61 R C -0.968 175.393 176.300 0.102 0.000 1.071 61 R CA -0.345 55.804 56.100 0.081 0.000 0.922 61 R CB 0.200 30.540 30.300 0.067 0.000 1.023 61 R HN 0.488 nan 8.270 nan 0.000 0.458 62 N N 2.634 121.403 118.700 0.114 0.000 2.444 62 N HA 0.190 4.931 4.740 0.002 0.000 0.271 62 N C -1.254 174.286 175.510 0.050 0.000 1.069 62 N CA -0.217 52.919 53.050 0.143 0.000 0.965 62 N CB 1.920 40.563 38.487 0.260 0.000 1.092 62 N HN 0.208 nan 8.380 nan 0.000 0.476 63 V N 2.529 122.473 119.914 0.050 0.000 2.487 63 V HA 0.459 4.580 4.120 0.002 0.000 0.298 63 V C -0.441 175.637 176.094 -0.026 0.000 1.028 63 V CA -0.790 61.503 62.300 -0.012 0.000 0.860 63 V CB 1.889 33.716 31.823 0.006 0.000 0.991 63 V HN 0.293 nan 8.190 nan 0.000 0.427 64 V N 5.583 125.436 119.914 -0.102 0.000 2.444 64 V HA 0.432 4.553 4.120 0.002 0.000 0.294 64 V C -0.346 175.686 176.094 -0.103 0.000 1.022 64 V CA -0.667 61.567 62.300 -0.110 0.000 0.850 64 V CB 1.882 33.548 31.823 -0.261 0.000 0.992 64 V HN 0.543 nan 8.190 nan 0.000 0.426 65 L N 3.745 124.910 121.223 -0.096 0.000 2.305 65 L HA 0.625 4.967 4.340 0.002 0.000 0.281 65 L C 0.280 177.053 176.870 -0.161 0.000 1.085 65 L CA 0.839 55.615 54.840 -0.106 0.000 0.813 65 L CB 1.316 43.318 42.059 -0.094 0.000 1.157 65 L HN 0.823 nan 8.230 nan 0.000 0.436 66 S N 3.398 119.008 115.700 -0.150 0.000 2.537 66 S HA 0.461 4.932 4.470 0.002 0.000 0.270 66 S C 0.512 175.044 174.600 -0.113 0.000 1.142 66 S CA -0.640 57.438 58.200 -0.204 0.000 0.870 66 S CB 1.486 64.498 63.200 -0.312 0.000 1.112 66 S HN 0.696 nan 8.310 nan 0.000 0.466 67 R N 1.050 121.486 120.500 -0.105 0.000 2.300 67 R HA 0.166 4.507 4.340 0.002 0.000 0.199 67 R C -0.010 176.269 176.300 -0.034 0.000 0.920 67 R CA 0.188 56.253 56.100 -0.059 0.000 1.046 67 R CB 0.155 30.423 30.300 -0.053 0.000 0.984 67 R HN 0.605 nan 8.270 nan 0.000 0.493 68 Q N 0.145 119.926 119.800 -0.031 0.000 2.304 68 Q HA 0.210 4.551 4.340 0.002 0.000 0.260 68 Q C 0.910 176.942 176.000 0.054 0.000 0.965 68 Q CA -0.196 55.622 55.803 0.025 0.000 0.898 68 Q CB 1.448 30.228 28.738 0.069 0.000 1.196 68 Q HN 0.096 nan 8.270 nan 0.000 0.402 69 A N 3.338 126.181 122.820 0.040 0.000 1.891 69 A HA -0.255 4.066 4.320 0.002 0.000 0.221 69 A C 0.977 178.585 177.584 0.039 0.000 1.394 69 A CA 2.299 54.354 52.037 0.031 0.000 0.730 69 A CB -0.325 18.688 19.000 0.022 0.000 0.845 69 A HN 0.823 nan 8.150 nan 0.000 0.471 70 D N -1.814 118.614 120.400 0.046 0.000 2.683 70 D HA 0.361 5.003 4.640 0.002 0.000 0.309 70 D C -0.539 175.790 176.300 0.049 0.000 1.238 70 D CA -0.729 53.286 54.000 0.026 0.000 0.936 70 D CB -0.576 40.224 40.800 -0.001 0.000 1.001 70 D HN 0.157 nan 8.370 nan 0.000 0.505 71 F N 1.636 121.558 119.950 -0.047 0.000 2.518 71 F HA 0.356 4.884 4.527 0.001 0.000 0.359 71 F C -0.240 175.521 175.800 -0.064 0.000 1.118 71 F CA -0.256 57.714 58.000 -0.049 0.000 1.287 71 F CB 0.619 39.579 39.000 -0.068 0.000 1.132 71 F HN 0.084 nan 8.300 nan 0.000 0.587 72 M N 6.339 125.380 119.600 -0.931 0.000 2.101 72 M HA 0.509 4.990 4.480 0.002 0.000 0.340 72 M C -0.775 175.001 176.300 -0.874 0.000 1.057 72 M CA -0.488 54.398 55.300 -0.690 0.000 0.984 72 M CB 1.393 33.782 32.600 -0.352 0.000 1.560 72 M HN 0.743 nan 8.290 nan 0.000 0.435 73 A N 2.679 125.165 122.820 -0.558 0.000 2.545 73 A HA 0.539 4.861 4.320 0.002 0.000 0.300 73 A C -0.047 177.428 177.584 -0.182 0.000 1.252 73 A CA -0.764 51.012 52.037 -0.436 0.000 0.753 73 A CB 0.488 18.911 19.000 -0.961 0.000 1.144 73 A HN 0.788 nan 8.150 nan 0.000 0.457 74 S N 1.421 117.154 115.700 0.054 0.000 2.516 74 S HA 0.468 4.939 4.470 0.002 0.000 0.282 74 S C 1.186 175.884 174.600 0.162 0.000 1.286 74 S CA 0.459 58.704 58.200 0.075 0.000 1.066 74 S CB 0.759 64.004 63.200 0.076 0.000 0.884 74 S HN 2.410 nan 8.310 nan 0.000 0.491 75 G N 1.412 110.259 108.800 0.078 0.000 2.157 75 G HA2 0.127 4.088 3.960 0.002 0.000 0.248 75 G HA3 0.127 4.088 3.960 0.002 0.000 0.248 75 G C 0.110 175.061 174.900 0.085 0.000 0.979 75 G CA -0.059 45.107 45.100 0.110 0.000 0.650 75 G HN 1.707 nan 8.290 nan 0.000 0.529 76 A N -0.658 122.129 122.820 -0.054 0.000 2.515 76 A HA 0.815 5.136 4.320 0.002 0.000 0.296 76 A C -0.315 177.166 177.584 -0.171 0.000 1.094 76 A CA 0.045 51.980 52.037 -0.170 0.000 0.718 76 A CB 1.423 20.066 19.000 -0.594 0.000 1.307 76 A HN 0.543 nan 8.150 nan 0.000 0.408 77 E N 1.228 121.351 120.200 -0.128 0.000 2.115 77 E HA 0.481 4.833 4.350 0.002 0.000 0.282 77 E C -1.226 175.305 176.600 -0.115 0.000 0.987 77 E CA -0.354 55.989 56.400 -0.095 0.000 0.797 77 E CB 0.920 30.590 29.700 -0.050 0.000 1.086 77 E HN 0.390 nan 8.360 nan 0.000 0.397 78 V N 5.711 125.565 119.914 -0.100 0.000 2.432 78 V HA 0.239 4.360 4.120 0.002 0.000 0.275 78 V C 0.288 176.357 176.094 -0.042 0.000 1.043 78 V CA -0.423 61.840 62.300 -0.062 0.000 0.925 78 V CB 0.965 32.792 31.823 0.007 0.000 0.985 78 V HN 0.536 nan 8.190 nan 0.000 0.466 79 V N 2.085 121.971 119.914 -0.046 0.000 3.001 79 V HA 0.932 5.053 4.120 0.002 0.000 0.314 79 V C 0.684 176.751 176.094 -0.046 0.000 1.099 79 V CA -0.082 62.192 62.300 -0.042 0.000 0.989 79 V CB 1.880 33.675 31.823 -0.047 0.000 1.040 79 V HN 0.731 nan 8.190 nan 0.000 0.434 80 G N 0.739 109.515 108.800 -0.040 0.000 3.159 80 G HA2 0.512 4.473 3.960 0.002 0.000 0.232 80 G HA3 0.512 4.473 3.960 0.002 0.000 0.232 80 G C 0.340 175.212 174.900 -0.046 0.000 1.116 80 G CA 0.610 45.685 45.100 -0.041 0.000 0.767 80 G HN 1.409 nan 8.290 nan 0.000 0.547 81 S N -1.315 114.354 115.700 -0.052 0.000 2.607 81 S HA 0.469 4.940 4.470 0.002 0.000 0.273 81 S C 0.610 175.160 174.600 -0.084 0.000 1.148 81 S CA -0.711 57.454 58.200 -0.058 0.000 0.833 81 S CB 1.358 64.532 63.200 -0.043 0.000 1.130 81 S HN -0.133 nan 8.310 nan 0.000 0.470 82 L N 1.125 122.281 121.223 -0.112 0.000 2.093 82 L HA -0.110 4.232 4.340 0.002 0.000 0.208 82 L C 2.673 179.415 176.870 -0.213 0.000 1.085 82 L CA 2.422 57.147 54.840 -0.192 0.000 0.755 82 L CB -0.748 41.139 42.059 -0.286 0.000 0.904 82 L HN 1.008 nan 8.230 nan 0.000 0.435 83 E N -0.097 120.010 120.200 -0.155 0.000 2.085 83 E HA -0.282 4.069 4.350 0.002 0.000 0.194 83 E C 1.717 178.271 176.600 -0.078 0.000 0.994 83 E CA 1.652 57.988 56.400 -0.106 0.000 0.801 83 E CB -0.359 29.316 29.700 -0.041 0.000 0.743 83 E HN 0.521 nan 8.360 nan 0.000 0.453 84 E N 0.702 120.863 120.200 -0.065 0.000 2.208 84 E HA -0.051 4.301 4.350 0.002 0.000 0.193 84 E C 2.073 178.641 176.600 -0.053 0.000 0.988 84 E CA 0.797 57.168 56.400 -0.048 0.000 0.828 84 E CB -0.065 29.611 29.700 -0.040 0.000 0.763 84 E HN 0.434 nan 8.360 nan 0.000 0.478 85 A N 1.058 123.834 122.820 -0.073 0.000 1.898 85 A HA -0.022 4.299 4.320 0.002 0.000 0.214 85 A C 1.798 179.342 177.584 -0.066 0.000 1.183 85 A CA 0.644 52.641 52.037 -0.067 0.000 0.622 85 A CB -0.215 18.738 19.000 -0.079 0.000 0.824 85 A HN 0.131 nan 8.150 nan 0.000 0.444 86 L N 1.358 122.518 121.223 -0.104 0.000 2.805 86 L HA 0.056 4.397 4.340 0.002 0.000 0.237 86 L C 1.914 178.751 176.870 -0.056 0.000 1.252 86 L CA 0.571 55.353 54.840 -0.097 0.000 1.064 86 L CB -0.566 41.385 42.059 -0.181 0.000 1.361 86 L HN 0.570 nan 8.230 nan 0.000 0.474 87 T N -4.934 109.597 114.554 -0.037 0.000 2.942 87 T HA 0.008 4.359 4.350 0.002 0.000 0.265 87 T C 1.097 175.791 174.700 -0.010 0.000 1.062 87 T CA 0.051 62.140 62.100 -0.019 0.000 1.139 87 T CB -0.034 68.826 68.868 -0.014 0.000 0.883 87 T HN 0.194 nan 8.240 nan 0.000 0.468 88 S N 3.304 118.999 115.700 -0.008 0.000 2.562 88 S HA 0.227 4.698 4.470 0.002 0.000 0.281 88 S C -1.531 173.060 174.600 -0.015 0.000 1.333 88 S CA -0.990 57.211 58.200 0.001 0.000 1.052 88 S CB 1.217 64.428 63.200 0.019 0.000 0.884 88 S HN 0.230 nan 8.310 nan 0.000 0.506 89 P HA -0.026 nan 4.420 nan 0.000 0.220 89 P C 0.158 177.420 177.300 -0.063 0.000 1.148 89 P CA 0.959 64.044 63.100 -0.024 0.000 0.803 89 P CB 0.273 31.971 31.700 -0.004 0.000 0.782 90 E N -0.468 119.693 120.200 -0.066 0.000 2.675 90 E HA 0.197 4.548 4.350 0.002 0.000 0.236 90 E C -0.873 175.630 176.600 -0.161 0.000 1.059 90 E CA -0.039 56.261 56.400 -0.167 0.000 0.775 90 E CB 0.901 30.500 29.700 -0.167 0.000 1.356 90 E HN -0.053 nan 8.360 nan 0.000 0.403 91 T N 1.776 116.185 114.554 -0.242 0.000 2.797 91 T HA 0.409 4.760 4.350 0.002 0.000 0.279 91 T C -0.673 173.811 174.700 -0.360 0.000 0.991 91 T CA -0.425 61.576 62.100 -0.165 0.000 0.979 91 T CB 0.841 69.659 68.868 -0.084 0.000 0.943 91 T HN 0.219 nan 8.240 nan 0.000 0.444 92 W N 2.118 123.459 121.300 0.068 0.000 2.417 92 W HA 0.557 5.229 4.660 0.020 0.000 0.315 92 W C -0.677 175.933 176.519 0.152 0.000 1.045 92 W CA -0.832 56.575 57.345 0.103 0.000 1.221 92 W CB 1.186 30.687 29.460 0.068 0.000 1.309 92 W HN 0.327 nan 8.180 nan 0.000 0.453 93 V N 6.302 126.440 119.914 0.373 0.000 2.432 93 V HA 0.068 4.189 4.120 0.002 0.000 0.271 93 V C 0.778 177.178 176.094 0.510 0.000 1.046 93 V CA -0.200 62.303 62.300 0.339 0.000 0.945 93 V CB 0.583 32.583 31.823 0.295 0.000 0.992 93 V HN 0.602 nan 8.190 nan 0.000 0.471 94 I N 2.313 123.115 120.570 0.388 0.000 3.974 94 I HA 0.788 4.959 4.170 0.002 0.000 0.334 94 I C 0.647 176.884 176.117 0.201 0.000 1.437 94 I CA 0.165 61.748 61.300 0.471 0.000 1.113 94 I CB 0.154 38.487 38.000 0.555 0.000 1.063 94 I HN 0.697 nan 8.210 nan 0.000 0.400 95 G N -0.007 108.614 108.800 -0.300 0.000 2.347 95 G HA2 0.303 4.265 3.960 0.002 0.000 0.341 95 G HA3 0.303 4.265 3.960 0.002 0.000 0.341 95 G C -0.422 174.177 174.900 -0.501 0.000 1.287 95 G CA -0.509 44.112 45.100 -0.799 0.000 0.984 95 G HN 0.433 nan 8.290 nan 0.000 0.526 96 G N -1.107 107.450 108.800 -0.405 0.000 2.882 96 G HA2 0.614 4.575 3.960 0.002 0.000 0.164 96 G HA3 0.614 4.575 3.960 0.002 0.000 0.164 96 G C 1.594 176.241 174.900 -0.422 0.000 1.429 96 G CA 0.870 45.722 45.100 -0.413 0.000 1.059 96 G HN 1.852 nan 8.290 nan 0.000 0.581 97 G N -0.513 108.211 108.800 -0.127 0.000 2.476 97 G HA2 -0.210 3.751 3.960 0.002 0.000 0.218 97 G HA3 -0.210 3.751 3.960 0.002 0.000 0.218 97 G C 1.733 176.605 174.900 -0.046 0.000 1.164 97 G CA 1.415 46.503 45.100 -0.020 0.000 0.768 97 G HN 0.554 nan 8.290 nan 0.000 0.560 98 Q N -0.451 119.301 119.800 -0.080 0.000 2.050 98 Q HA -0.047 4.295 4.340 0.002 0.000 0.202 98 Q C 2.895 178.857 176.000 -0.063 0.000 0.980 98 Q CA 1.433 57.199 55.803 -0.061 0.000 0.840 98 Q CB -0.235 28.463 28.738 -0.067 0.000 0.898 98 Q HN 0.387 nan 8.270 nan 0.000 0.424 99 V N 0.021 119.859 119.914 -0.127 0.000 2.515 99 V HA -0.253 3.868 4.120 0.002 0.000 0.250 99 V C 1.698 177.768 176.094 -0.040 0.000 1.058 99 V CA 1.627 63.859 62.300 -0.114 0.000 1.064 99 V CB -0.682 31.043 31.823 -0.163 0.000 0.675 99 V HN 0.403 nan 8.190 nan 0.000 0.461 100 Y N 0.369 120.657 120.300 -0.021 0.000 2.181 100 Y HA -0.227 4.322 4.550 -0.001 0.000 0.288 100 Y C 2.596 178.474 175.900 -0.037 0.000 1.146 100 Y CA 0.968 59.043 58.100 -0.041 0.000 1.164 100 Y CB -0.383 37.967 38.460 -0.182 0.000 0.982 100 Y HN 0.247 nan 8.280 nan 0.000 0.515 101 A N -0.090 122.792 122.820 0.103 0.000 1.877 101 A HA -0.206 4.116 4.320 0.002 0.000 0.216 101 A C 2.094 179.729 177.584 0.086 0.000 1.186 101 A CA 1.587 53.659 52.037 0.058 0.000 0.620 101 A CB -0.989 18.024 19.000 0.020 0.000 0.822 101 A HN 0.407 nan 8.150 nan 0.000 0.443 102 L N -0.564 120.704 121.223 0.075 0.000 2.017 102 L HA -0.070 4.272 4.340 0.002 0.000 0.208 102 L C 2.748 179.721 176.870 0.173 0.000 1.073 102 L CA 2.102 56.997 54.840 0.092 0.000 0.745 102 L CB -0.522 41.555 42.059 0.030 0.000 0.894 102 L HN 0.359 nan 8.230 nan 0.000 0.432 103 A N -1.592 121.325 122.820 0.162 0.000 2.123 103 A HA -0.030 4.291 4.320 0.002 0.000 0.214 103 A C 2.236 180.020 177.584 0.333 0.000 1.152 103 A CA 0.646 52.820 52.037 0.229 0.000 0.728 103 A CB -0.623 18.463 19.000 0.145 0.000 0.814 103 A HN 0.419 nan 8.150 nan 0.000 0.464 104 L N 0.119 121.502 121.223 0.266 0.000 2.021 104 L HA -0.166 4.176 4.340 0.002 0.000 0.215 104 L C -0.644 176.388 176.870 0.270 0.000 1.074 104 L CA 2.174 57.176 54.840 0.271 0.000 0.760 104 L CB -1.069 41.108 42.059 0.197 0.000 0.889 104 L HN 0.249 nan 8.230 nan 0.000 0.433 105 P HA -0.170 nan 4.420 nan 0.000 0.221 105 P C 0.604 177.828 177.300 -0.128 0.000 1.145 105 P CA 1.424 64.517 63.100 -0.011 0.000 0.795 105 P CB -0.077 31.547 31.700 -0.128 0.000 0.775 106 Y N -1.158 119.182 120.300 0.067 0.000 2.511 106 Y HA 0.327 4.868 4.550 -0.015 0.000 0.279 106 Y C 1.396 177.327 175.900 0.051 0.000 1.157 106 Y CA -0.438 57.686 58.100 0.040 0.000 1.300 106 Y CB -0.649 37.829 38.460 0.030 0.000 1.052 106 Y HN -0.157 nan 8.280 nan 0.000 0.529 107 A N 0.165 123.132 122.820 0.246 0.000 2.316 107 A HA 0.479 4.800 4.320 0.002 0.000 0.284 107 A C 1.024 178.743 177.584 0.225 0.000 1.115 107 A CA 0.263 52.457 52.037 0.262 0.000 0.812 107 A CB 0.222 19.455 19.000 0.389 0.000 1.064 107 A HN 0.333 nan 8.150 nan 0.000 0.489 108 T N -1.240 113.430 114.554 0.193 0.000 3.043 108 T HA 0.368 4.719 4.350 0.002 0.000 0.272 108 T C 0.461 175.375 174.700 0.357 0.000 0.990 108 T CA -0.094 62.074 62.100 0.114 0.000 0.897 108 T CB 0.019 68.897 68.868 0.017 0.000 1.111 108 T HN 0.636 nan 8.240 nan 0.000 0.529 109 R N -0.395 120.372 120.500 0.445 0.000 2.651 109 R HA 0.701 5.042 4.340 0.002 0.000 0.278 109 R C -1.721 174.784 176.300 0.341 0.000 1.010 109 R CA -0.659 55.712 56.100 0.451 0.000 0.896 109 R CB 2.156 32.608 30.300 0.252 0.000 1.211 109 R HN 0.193 nan 8.270 nan 0.000 0.456 110 C N 1.369 120.816 119.300 0.245 0.000 2.547 110 C HA 0.440 4.901 4.460 0.002 0.000 0.313 110 C C -0.716 174.339 174.990 0.108 0.000 1.191 110 C CA -0.801 58.248 59.018 0.052 0.000 1.474 110 C CB 1.813 29.325 27.740 -0.380 0.000 2.081 110 C HN 0.634 nan 8.230 nan 0.000 0.476 111 E N 2.345 122.575 120.200 0.050 0.000 2.149 111 E HA 0.459 4.810 4.350 0.002 0.000 0.255 111 E C -1.035 175.421 176.600 -0.239 0.000 0.888 111 E CA -0.113 56.285 56.400 -0.004 0.000 0.742 111 E CB 1.784 31.482 29.700 -0.004 0.000 1.164 111 E HN 0.470 nan 8.360 nan 0.000 0.422 112 V N 2.346 122.067 119.914 -0.322 0.000 2.513 112 V HA 0.444 4.565 4.120 0.002 0.000 0.299 112 V C 0.282 176.254 176.094 -0.202 0.000 1.035 112 V CA -0.632 61.324 62.300 -0.572 0.000 0.889 112 V CB 2.072 33.412 31.823 -0.804 0.000 0.988 112 V HN 0.478 nan 8.190 nan 0.000 0.440 113 T N 4.009 118.468 114.554 -0.159 0.000 2.772 113 T HA 0.318 4.670 4.350 0.002 0.000 0.288 113 T C -0.303 174.399 174.700 0.004 0.000 0.994 113 T CA -0.275 61.815 62.100 -0.018 0.000 0.951 113 T CB 0.894 69.792 68.868 0.049 0.000 0.933 113 T HN 0.808 nan 8.240 nan 0.000 0.447 114 E N 3.264 123.489 120.200 0.041 0.000 2.174 114 E HA 0.429 4.780 4.350 0.002 0.000 0.282 114 E C -1.009 175.632 176.600 0.069 0.000 0.992 114 E CA -0.634 55.797 56.400 0.051 0.000 0.803 114 E CB 0.804 30.579 29.700 0.126 0.000 1.090 114 E HN 0.297 nan 8.360 nan 0.000 0.396 115 V N 4.533 124.396 119.914 -0.085 0.000 2.347 115 V HA 0.057 4.178 4.120 0.002 0.000 0.280 115 V C -0.014 176.028 176.094 -0.086 0.000 1.021 115 V CA -0.746 61.439 62.300 -0.192 0.000 0.847 115 V CB 1.353 32.683 31.823 -0.821 0.000 0.990 115 V HN 0.700 nan 8.190 nan 0.000 0.444 116 D N 5.107 125.530 120.400 0.038 0.000 2.600 116 D HA 0.203 4.845 4.640 0.002 0.000 0.226 116 D C -0.399 175.835 176.300 -0.109 0.000 1.119 116 D CA 0.327 54.287 54.000 -0.066 0.000 1.051 116 D CB -0.049 40.544 40.800 -0.345 0.000 1.106 116 D HN 0.538 nan 8.370 nan 0.000 0.491 117 I N 0.419 120.931 120.570 -0.096 0.000 2.545 117 I HA 0.508 4.679 4.170 0.002 0.000 0.292 117 I C 0.184 176.288 176.117 -0.022 0.000 1.040 117 I CA -1.057 60.209 61.300 -0.058 0.000 1.068 117 I CB 1.892 39.853 38.000 -0.064 0.000 1.251 117 I HN 0.208 nan 8.210 nan 0.000 0.424 118 G N 7.307 116.106 108.800 -0.001 0.000 2.396 118 G HA2 0.432 4.393 3.960 0.002 0.000 0.292 118 G HA3 0.432 4.393 3.960 0.002 0.000 0.292 118 G C -0.942 173.981 174.900 0.038 0.000 1.106 118 G CA -0.090 45.018 45.100 0.013 0.000 1.055 118 G HN 0.429 nan 8.290 nan 0.000 0.424 119 L N 4.989 126.241 121.223 0.048 0.000 2.457 119 L HA 0.376 4.718 4.340 0.002 0.000 0.259 119 L C -2.331 174.579 176.870 0.068 0.000 1.377 119 L CA -1.495 53.391 54.840 0.076 0.000 0.887 119 L CB 1.990 44.125 42.059 0.126 0.000 1.085 119 L HN 0.245 nan 8.230 nan 0.000 0.509 120 P HA 0.111 nan 4.420 nan 0.000 0.265 120 P C -0.452 176.876 177.300 0.046 0.000 1.187 120 P CA 0.084 63.209 63.100 0.042 0.000 0.766 120 P CB 0.408 32.127 31.700 0.032 0.000 0.820 121 R N 2.377 122.902 120.500 0.041 0.000 2.623 121 R HA 0.148 4.490 4.340 0.002 0.000 0.271 121 R C 0.347 176.665 176.300 0.030 0.000 1.043 121 R CA 0.396 56.519 56.100 0.039 0.000 1.083 121 R CB 0.226 30.544 30.300 0.030 0.000 0.974 121 R HN 0.533 nan 8.270 nan 0.000 0.436 122 E N 0.604 120.821 120.200 0.029 0.000 2.288 122 E HA 0.355 4.706 4.350 0.002 0.000 0.268 122 E C -0.909 175.700 176.600 0.015 0.000 0.885 122 E CA -0.996 55.417 56.400 0.021 0.000 0.767 122 E CB 2.051 31.765 29.700 0.022 0.000 1.220 122 E HN 0.640 nan 8.360 nan 0.000 0.427 123 A N 1.016 123.842 122.820 0.010 0.000 2.546 123 A HA 0.383 4.704 4.320 0.002 0.000 0.243 123 A C 1.201 178.787 177.584 0.003 0.000 1.063 123 A CA 1.115 53.156 52.037 0.005 0.000 0.757 123 A CB -0.637 18.366 19.000 0.004 0.000 0.991 123 A HN 0.899 nan 8.150 nan 0.000 0.503 124 G N 2.064 110.864 108.800 -0.000 0.000 2.195 124 G HA2 -0.190 3.772 3.960 0.002 0.000 0.246 124 G HA3 -0.190 3.772 3.960 0.002 0.000 0.246 124 G C -0.013 174.885 174.900 -0.004 0.000 0.984 124 G CA 0.282 45.380 45.100 -0.004 0.000 0.633 124 G HN 0.837 nan 8.290 nan 0.000 0.525 125 D N 1.110 121.511 120.400 0.002 0.000 2.382 125 D HA 0.552 5.193 4.640 0.002 0.000 0.240 125 D C 0.838 177.139 176.300 0.001 0.000 1.146 125 D CA 0.927 54.931 54.000 0.007 0.000 0.897 125 D CB 1.121 41.935 40.800 0.023 0.000 1.197 125 D HN 0.733 nan 8.370 nan 0.000 0.432 126 A N 2.159 124.979 122.820 0.000 0.000 2.331 126 A HA 0.578 4.899 4.320 0.002 0.000 0.283 126 A C -0.310 177.279 177.584 0.009 0.000 1.142 126 A CA -0.409 51.626 52.037 -0.003 0.000 0.812 126 A CB 0.250 19.244 19.000 -0.009 0.000 1.074 126 A HN 0.514 nan 8.150 nan 0.000 0.497 127 L N 1.324 122.539 121.223 -0.013 0.000 2.323 127 L HA 0.705 5.047 4.340 0.002 0.000 0.265 127 L C 0.616 177.404 176.870 -0.137 0.000 1.012 127 L CA -0.952 53.864 54.840 -0.040 0.000 0.820 127 L CB 1.984 44.018 42.059 -0.040 0.000 1.334 127 L HN 0.787 nan 8.230 nan 0.000 0.427 128 A N 2.173 124.844 122.820 -0.248 0.000 2.386 128 A HA 0.601 4.922 4.320 0.002 0.000 0.248 128 A C -2.296 174.965 177.584 -0.538 0.000 1.082 128 A CA -1.028 50.611 52.037 -0.662 0.000 0.789 128 A CB -0.422 18.188 19.000 -0.649 0.000 1.025 128 A HN 0.451 nan 8.150 nan 0.000 0.490 129 P HA 0.292 nan 4.420 nan 0.000 0.274 129 P C -0.784 176.329 177.300 -0.311 0.000 1.231 129 P CA -0.139 62.709 63.100 -0.420 0.000 0.790 129 P CB 0.755 32.204 31.700 -0.418 0.000 0.951 130 V N 3.271 123.086 119.914 -0.165 0.000 2.407 130 V HA 0.226 4.348 4.120 0.002 0.000 0.278 130 V C 0.664 176.696 176.094 -0.104 0.000 1.037 130 V CA -0.693 61.538 62.300 -0.115 0.000 0.900 130 V CB 0.788 32.573 31.823 -0.064 0.000 0.983 130 V HN 0.345 nan 8.190 nan 0.000 0.459 131 L N 5.360 126.476 121.223 -0.178 0.000 2.281 131 L HA 0.379 4.720 4.340 0.002 0.000 0.285 131 L C 0.450 177.324 176.870 0.006 0.000 1.074 131 L CA -0.509 54.192 54.840 -0.231 0.000 0.817 131 L CB 0.848 42.466 42.059 -0.734 0.000 1.168 131 L HN 0.815 nan 8.230 nan 0.000 0.434 132 D N 1.996 122.521 120.400 0.209 0.000 2.469 132 D HA 0.036 4.677 4.640 0.002 0.000 0.278 132 D C 0.580 177.000 176.300 0.199 0.000 1.231 132 D CA -0.432 53.666 54.000 0.163 0.000 1.075 132 D CB 0.576 41.447 40.800 0.119 0.000 1.121 132 D HN 0.268 nan 8.370 nan 0.000 0.571 133 E N -1.140 119.124 120.200 0.106 0.000 2.511 133 E HA -0.033 4.318 4.350 0.002 0.000 0.196 133 E C 1.616 178.233 176.600 0.028 0.000 1.066 133 E CA 0.583 57.030 56.400 0.078 0.000 0.871 133 E CB -0.650 29.077 29.700 0.045 0.000 0.863 133 E HN 0.693 nan 8.360 nan 0.000 0.520 134 T N -2.961 111.572 114.554 -0.035 0.000 3.072 134 T HA -0.095 4.256 4.350 0.002 0.000 0.266 134 T C 0.530 175.030 174.700 -0.334 0.000 1.127 134 T CA 0.057 62.023 62.100 -0.224 0.000 1.107 134 T CB -0.271 68.380 68.868 -0.361 0.000 0.910 134 T HN 0.028 nan 8.240 nan 0.000 0.513 135 W N 1.992 123.267 121.300 -0.042 0.000 2.417 135 W HA 0.589 5.252 4.660 0.005 0.000 0.317 135 W C 0.352 176.855 176.519 -0.027 0.000 1.121 135 W CA -1.315 56.000 57.345 -0.051 0.000 1.208 135 W CB 0.883 30.275 29.460 -0.113 0.000 1.253 135 W HN -0.190 nan 8.180 nan 0.000 0.533 136 R N 2.001 122.562 120.500 0.101 0.000 2.393 136 R HA 0.703 5.045 4.340 0.002 0.000 0.310 136 R C 0.212 176.509 176.300 -0.004 0.000 0.968 136 R CA -0.692 55.383 56.100 -0.043 0.000 0.867 136 R CB 1.473 31.612 30.300 -0.268 0.000 1.124 136 R HN 0.690 nan 8.270 nan 0.000 0.450 137 G N 1.497 110.359 108.800 0.104 0.000 2.533 137 G HA2 0.499 4.460 3.960 0.002 0.000 0.304 137 G HA3 0.499 4.460 3.960 0.002 0.000 0.304 137 G C -1.193 173.637 174.900 -0.116 0.000 1.263 137 G CA -0.573 44.469 45.100 -0.097 0.000 0.964 137 G HN 0.487 nan 8.290 nan 0.000 0.479 138 E N 0.218 120.292 120.200 -0.210 0.000 2.218 138 E HA 0.434 4.785 4.350 0.002 0.000 0.263 138 E C -0.867 175.538 176.600 -0.325 0.000 0.879 138 E CA -0.576 55.722 56.400 -0.171 0.000 0.762 138 E CB 2.163 31.811 29.700 -0.087 0.000 1.166 138 E HN 0.306 nan 8.360 nan 0.000 0.415 139 T N 1.903 116.224 114.554 -0.388 0.000 2.767 139 T HA 0.488 4.839 4.350 0.002 0.000 0.288 139 T C 0.457 174.830 174.700 -0.546 0.000 0.963 139 T CA -0.742 60.945 62.100 -0.688 0.000 1.019 139 T CB 1.251 69.707 68.868 -0.687 0.000 0.923 139 T HN 0.542 nan 8.240 nan 0.000 0.468 140 G N 1.773 110.202 108.800 -0.618 0.000 2.580 140 G HA2 0.433 4.394 3.960 0.002 0.000 0.278 140 G HA3 0.433 4.394 3.960 0.002 0.000 0.278 140 G C -0.284 174.311 174.900 -0.509 0.000 1.212 140 G CA -0.553 44.273 45.100 -0.457 0.000 0.939 140 G HN 0.498 nan 8.290 nan 0.000 0.513 141 E N -0.468 119.514 120.200 -0.363 0.000 2.354 141 E HA 0.103 4.454 4.350 0.002 0.000 0.269 141 E C -0.349 176.046 176.600 -0.343 0.000 1.036 141 E CA -0.282 55.935 56.400 -0.303 0.000 0.876 141 E CB 0.900 30.503 29.700 -0.162 0.000 1.009 141 E HN 0.415 nan 8.360 nan 0.000 0.416 142 W N 2.282 123.414 121.300 -0.280 0.000 2.231 142 W HA 0.026 4.688 4.660 0.004 0.000 0.341 142 W C 0.973 177.242 176.519 -0.417 0.000 1.298 142 W CA 0.306 57.435 57.345 -0.361 0.000 1.266 142 W CB 0.488 29.758 29.460 -0.316 0.000 1.172 142 W HN 0.169 nan 8.180 nan 0.000 0.568 143 R N 1.863 122.163 120.500 -0.333 0.000 2.808 143 R HA 0.551 4.893 4.340 0.002 0.000 0.272 143 R C -1.571 174.482 176.300 -0.411 0.000 0.995 143 R CA -1.251 54.601 56.100 -0.413 0.000 0.917 143 R CB 1.766 31.671 30.300 -0.657 0.000 1.217 143 R HN 0.277 nan 8.270 nan 0.000 0.471 144 F N 0.934 120.840 119.950 -0.074 0.000 2.436 144 F HA 0.307 4.835 4.527 0.003 0.000 0.340 144 F C 0.812 176.735 175.800 0.204 0.000 1.113 144 F CA -0.181 57.856 58.000 0.062 0.000 1.022 144 F CB 1.961 40.980 39.000 0.031 0.000 1.128 144 F HN 0.507 nan 8.300 nan 0.000 0.466 145 S N 3.622 119.634 115.700 0.520 0.000 2.672 145 S HA 0.416 4.887 4.470 0.002 0.000 0.276 145 S C 1.088 175.845 174.600 0.261 0.000 1.207 145 S CA -0.772 57.669 58.200 0.400 0.000 1.002 145 S CB 1.502 64.860 63.200 0.264 0.000 0.998 145 S HN 0.774 nan 8.310 nan 0.000 0.542 146 R N 0.790 121.392 120.500 0.170 0.000 2.159 146 R HA -0.073 4.268 4.340 0.002 0.000 0.237 146 R C 2.303 178.666 176.300 0.104 0.000 1.131 146 R CA 1.485 57.653 56.100 0.113 0.000 0.982 146 R CB -0.588 29.760 30.300 0.080 0.000 0.868 146 R HN 0.876 nan 8.270 nan 0.000 0.453 147 S N -0.843 114.928 115.700 0.119 0.000 2.555 147 S HA 0.040 4.511 4.470 0.002 0.000 0.230 147 S C 1.485 176.162 174.600 0.128 0.000 0.978 147 S CA 0.638 58.903 58.200 0.108 0.000 0.934 147 S CB 0.347 63.612 63.200 0.108 0.000 0.766 147 S HN 0.533 nan 8.310 nan 0.000 0.533 148 G N 0.466 109.373 108.800 0.179 0.000 2.195 148 G HA2 -0.213 3.748 3.960 0.002 0.000 0.246 148 G HA3 -0.213 3.748 3.960 0.002 0.000 0.246 148 G C -0.048 175.058 174.900 0.344 0.000 0.984 148 G CA 0.129 45.362 45.100 0.221 0.000 0.633 148 G HN 0.536 nan 8.290 nan 0.000 0.525 149 L N 1.453 122.830 121.223 0.257 0.000 2.349 149 L HA 0.460 4.801 4.340 0.002 0.000 0.275 149 L C 1.219 178.156 176.870 0.112 0.000 1.115 149 L CA -0.716 54.221 54.840 0.163 0.000 0.820 149 L CB 0.697 42.813 42.059 0.095 0.000 1.135 149 L HN 0.124 nan 8.230 nan 0.000 0.445 150 R N 2.873 123.270 120.500 -0.172 0.000 2.490 150 R HA 0.468 4.810 4.340 0.002 0.000 0.278 150 R C -1.167 175.206 176.300 0.122 0.000 1.069 150 R CA -0.391 55.471 56.100 -0.396 0.000 1.080 150 R CB 1.197 31.004 30.300 -0.821 0.000 1.030 150 R HN 0.542 nan 8.270 nan 0.000 0.491 151 Y N -1.349 119.049 120.300 0.163 0.000 2.609 151 Y HA 0.592 5.143 4.550 0.001 0.000 0.336 151 Y C -1.304 174.623 175.900 0.045 0.000 1.129 151 Y CA -1.548 56.671 58.100 0.199 0.000 1.040 151 Y CB 1.377 39.840 38.460 0.005 0.000 1.310 151 Y HN 0.664 nan 8.280 nan 0.000 0.460 152 R N 2.265 122.625 120.500 -0.232 0.000 2.739 152 R HA 0.792 5.133 4.340 0.002 0.000 0.271 152 R C -2.155 173.957 176.300 -0.313 0.000 1.010 152 R CA -1.074 54.697 56.100 -0.548 0.000 0.897 152 R CB 2.017 31.617 30.300 -1.167 0.000 1.236 152 R HN 0.777 nan 8.270 nan 0.000 0.466 153 L N 1.692 122.702 121.223 -0.355 0.000 2.322 153 L HA 0.553 4.894 4.340 0.002 0.000 0.279 153 L C -0.992 175.692 176.870 -0.311 0.000 1.036 153 L CA -1.054 53.632 54.840 -0.257 0.000 0.807 153 L CB 1.009 42.880 42.059 -0.313 0.000 1.226 153 L HN 0.557 nan 8.230 nan 0.000 0.433 154 Y N 0.101 120.209 120.300 -0.320 0.000 2.462 154 Y HA 0.411 4.962 4.550 0.002 0.000 0.346 154 Y C -0.092 175.593 175.900 -0.358 0.000 0.976 154 Y CA -0.549 57.298 58.100 -0.422 0.000 1.044 154 Y CB 2.508 40.662 38.460 -0.510 0.000 1.230 154 Y HN 0.416 nan 8.280 nan 0.000 0.455 155 S N 2.961 118.536 115.700 -0.209 0.000 2.596 155 S HA 0.543 5.014 4.470 0.002 0.000 0.318 155 S C -1.512 173.053 174.600 -0.059 0.000 1.097 155 S CA -0.732 57.441 58.200 -0.044 0.000 1.080 155 S CB 0.226 63.451 63.200 0.041 0.000 0.991 155 S HN 0.463 nan 8.310 nan 0.000 0.471 156 Y N 3.125 123.491 120.300 0.109 0.000 2.487 156 Y HA 0.596 5.147 4.550 0.001 0.000 0.337 156 Y C 0.809 176.930 175.900 0.368 0.000 1.076 156 Y CA -0.847 57.335 58.100 0.137 0.000 1.115 156 Y CB 1.396 39.830 38.460 -0.042 0.000 1.235 156 Y HN 0.696 nan 8.280 nan 0.000 0.468 157 H N 0.166 119.621 119.070 0.642 0.000 3.008 157 H HA 0.789 5.345 4.556 -0.000 0.000 0.354 157 H C -1.517 173.961 175.328 0.250 0.000 1.252 157 H CA -1.470 54.857 56.048 0.466 0.000 1.117 157 H CB 2.527 32.432 29.762 0.239 0.000 1.857 157 H HN 0.833 nan 8.280 nan 0.000 0.547 158 R N 1.154 121.698 120.500 0.073 0.000 2.594 158 R HA 0.540 4.881 4.340 0.002 0.000 0.265 158 R C -1.607 174.633 176.300 -0.101 0.000 1.070 158 R CA -0.741 55.236 56.100 -0.205 0.000 0.909 158 R CB 1.609 31.448 30.300 -0.768 0.000 1.243 158 R HN 0.515 nan 8.270 nan 0.000 0.455 159 S N 0.000 115.660 115.700 -0.066 0.000 2.498 159 S HA 0.000 4.471 4.470 0.002 0.000 0.327 159 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 159 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517