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 2v7s_1_A DATA FIRST_RESID 39 DATA SEQUENCE PDTSRRLTGE QKIQLIDSXR NKGSYEAARE RLTATARIIA DRVSAAIPGQ DATA SEQUENCE TWKFDDDPNI QQSDRNGALc DKLTADIARR PIANSVXFGA TFSAEDFKIA DATA SEQUENCE ANIVREEAAK YGATTESSLF NESAKRDYDV QGNGYEFRLL QIKFATLNIT DATA SEQUENCE GDcFLLQKVL DLPAGQLPP 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 39 P HA 0.000 nan 4.420 nan 0.000 0.216 39 P C 0.000 177.299 177.300 -0.002 0.000 1.155 39 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 39 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 40 D N -0.793 119.605 120.400 -0.003 0.000 2.433 40 D HA 0.250 4.890 4.640 0.001 0.000 0.255 40 D C 0.846 177.145 176.300 -0.003 0.000 1.226 40 D CA -0.027 53.972 54.000 -0.002 0.000 1.015 40 D CB -0.074 40.724 40.800 -0.002 0.000 1.091 40 D HN 0.231 nan 8.370 nan 0.000 0.527 41 T N -0.616 113.936 114.554 -0.002 0.000 2.737 41 T HA -0.198 4.153 4.350 0.001 0.000 0.269 41 T C 1.855 176.553 174.700 -0.003 0.000 1.040 41 T CA 2.238 64.337 62.100 -0.002 0.000 1.142 41 T CB -0.589 68.277 68.868 -0.002 0.000 0.861 41 T HN 0.610 nan 8.240 nan 0.000 0.456 42 S N 1.449 117.147 115.700 -0.003 0.000 2.382 42 S HA -0.105 4.366 4.470 0.001 0.000 0.228 42 S C 2.035 176.632 174.600 -0.004 0.000 1.027 42 S CA 0.903 59.101 58.200 -0.003 0.000 0.991 42 S CB -0.353 62.845 63.200 -0.004 0.000 0.823 42 S HN 0.453 nan 8.310 nan 0.000 0.469 43 R N 1.238 121.736 120.500 -0.004 0.000 2.066 43 R HA 0.042 4.382 4.340 0.001 0.000 0.232 43 R C 2.650 178.948 176.300 -0.004 0.000 1.131 43 R CA 1.130 57.228 56.100 -0.004 0.000 0.955 43 R CB -0.156 30.142 30.300 -0.004 0.000 0.851 43 R HN 0.355 nan 8.270 nan 0.000 0.432 44 R N 0.337 120.835 120.500 -0.003 0.000 2.094 44 R HA -0.145 4.196 4.340 0.001 0.000 0.239 44 R C 2.355 178.653 176.300 -0.003 0.000 1.137 44 R CA 1.965 58.063 56.100 -0.003 0.000 0.943 44 R CB -0.610 29.688 30.300 -0.003 0.000 0.850 44 R HN 0.232 nan 8.270 nan 0.000 0.433 45 L N 0.142 121.363 121.223 -0.003 0.000 2.046 45 L HA -0.188 4.152 4.340 0.001 0.000 0.208 45 L C 2.650 179.517 176.870 -0.004 0.000 1.077 45 L CA 1.800 56.638 54.840 -0.004 0.000 0.747 45 L CB -1.200 40.857 42.059 -0.003 0.000 0.896 45 L HN 0.458 nan 8.230 nan 0.000 0.432 46 T N -2.656 111.895 114.554 -0.005 0.000 2.759 46 T HA -0.138 4.213 4.350 0.001 0.000 0.269 46 T C 1.978 176.674 174.700 -0.006 0.000 1.042 46 T CA 1.120 63.217 62.100 -0.006 0.000 1.140 46 T CB -1.076 67.789 68.868 -0.006 0.000 0.864 46 T HN 0.411 nan 8.240 nan 0.000 0.455 47 G N 1.553 110.350 108.800 -0.005 0.000 2.418 47 G HA2 -0.185 3.776 3.960 0.001 0.000 0.217 47 G HA3 -0.185 3.776 3.960 0.001 0.000 0.217 47 G C 1.676 176.573 174.900 -0.005 0.000 1.158 47 G CA 0.651 45.748 45.100 -0.005 0.000 0.771 47 G HN 0.463 nan 8.290 nan 0.000 0.545 48 E N 0.656 120.853 120.200 -0.004 0.000 2.110 48 E HA -0.110 4.241 4.350 0.001 0.000 0.193 48 E C 2.615 179.213 176.600 -0.004 0.000 0.988 48 E CA 0.807 57.205 56.400 -0.004 0.000 0.804 48 E CB -0.321 29.377 29.700 -0.003 0.000 0.745 48 E HN 0.589 nan 8.360 nan 0.000 0.458 49 Q N 0.415 120.211 119.800 -0.005 0.000 2.230 49 Q HA -0.064 4.276 4.340 0.001 0.000 0.202 49 Q C 1.993 177.988 176.000 -0.008 0.000 0.963 49 Q CA 0.724 56.523 55.803 -0.006 0.000 0.866 49 Q CB -0.046 28.688 28.738 -0.007 0.000 0.931 49 Q HN 0.232 nan 8.270 nan 0.000 0.452 50 K N 0.586 120.981 120.400 -0.008 0.000 2.057 50 K HA -0.137 4.183 4.320 0.001 0.000 0.207 50 K C 1.956 178.551 176.600 -0.008 0.000 1.049 50 K CA 1.202 57.484 56.287 -0.009 0.000 0.931 50 K CB -0.109 32.386 32.500 -0.009 0.000 0.714 50 K HN 0.159 nan 8.250 nan 0.000 0.440 51 I N 1.397 121.964 120.570 -0.006 0.000 2.202 51 I HA -0.281 3.889 4.170 0.001 0.000 0.242 51 I C 2.462 178.577 176.117 -0.003 0.000 1.091 51 I CA 1.333 62.631 61.300 -0.004 0.000 1.368 51 I CB -0.263 37.736 38.000 -0.002 0.000 1.058 51 I HN 0.172 nan 8.210 nan 0.000 0.410 52 Q N 0.196 119.994 119.800 -0.004 0.000 2.135 52 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 52 Q C 2.275 178.271 176.000 -0.006 0.000 0.981 52 Q CA 1.556 57.356 55.803 -0.004 0.000 0.856 52 Q CB -0.306 28.430 28.738 -0.004 0.000 0.902 52 Q HN 0.394 nan 8.270 nan 0.000 0.425 53 L N 0.738 121.956 121.223 -0.009 0.000 1.989 53 L HA -0.193 4.148 4.340 0.001 0.000 0.211 53 L C 2.010 178.872 176.870 -0.013 0.000 1.071 53 L CA 1.664 56.496 54.840 -0.013 0.000 0.749 53 L CB -0.404 41.645 42.059 -0.016 0.000 0.890 53 L HN 0.199 nan 8.230 nan 0.000 0.431 54 I N -0.277 120.287 120.570 -0.009 0.000 2.127 54 I HA -0.336 3.835 4.170 0.001 0.000 0.241 54 I C 2.098 178.215 176.117 0.001 0.000 1.075 54 I CA 1.647 62.944 61.300 -0.005 0.000 1.334 54 I CB -0.602 37.397 38.000 -0.002 0.000 1.040 54 I HN 0.318 nan 8.210 nan 0.000 0.405 55 D N 0.790 121.191 120.400 0.001 0.000 2.149 55 D HA -0.093 4.547 4.640 0.001 0.000 0.198 55 D C 1.540 177.842 176.300 0.005 0.000 0.990 55 D CA 1.089 55.092 54.000 0.005 0.000 0.839 55 D CB -0.288 40.515 40.800 0.004 0.000 0.948 55 D HN 0.385 nan 8.370 nan 0.000 0.460 59 N N 2.138 120.866 118.700 0.046 0.000 2.417 59 N HA -0.196 4.545 4.740 0.001 0.000 0.187 59 N C 1.059 176.620 175.510 0.085 0.000 1.027 59 N CA 1.444 54.526 53.050 0.054 0.000 0.891 59 N CB -0.020 38.489 38.487 0.038 0.000 0.956 59 N HN 0.225 nan 8.380 nan 0.000 0.442 60 K N -0.415 120.047 120.400 0.103 0.000 2.418 60 K HA 0.166 4.486 4.320 0.001 0.000 0.195 60 K C 0.908 177.699 176.600 0.317 0.000 1.035 60 K CA 0.371 56.767 56.287 0.182 0.000 1.003 60 K CB 0.023 32.563 32.500 0.065 0.000 0.793 60 K HN 0.380 nan 8.250 nan 0.000 0.494 61 G N 1.331 110.266 108.800 0.225 0.000 2.796 61 G HA2 -0.247 3.713 3.960 0.001 0.000 0.571 61 G HA3 -0.247 3.713 3.960 0.001 0.000 0.571 61 G C -0.320 174.733 174.900 0.255 0.000 1.370 61 G CA -0.388 44.832 45.100 0.199 0.000 0.856 61 G HN 0.273 nan 8.290 nan 0.000 0.538 62 S N -1.005 114.772 115.700 0.128 0.000 2.610 62 S HA 0.516 4.986 4.470 0.001 0.000 0.273 62 S C 1.049 175.672 174.600 0.037 0.000 1.274 62 S CA 0.481 58.756 58.200 0.125 0.000 1.023 62 S CB 1.611 64.855 63.200 0.072 0.000 0.962 62 S HN 1.749 nan 8.310 nan 0.000 0.523 63 Y N 1.761 122.068 120.300 0.011 0.000 2.165 63 Y HA -0.171 4.380 4.550 0.001 0.000 0.286 63 Y C 1.956 177.767 175.900 -0.148 0.000 1.155 63 Y CA 2.239 60.297 58.100 -0.070 0.000 1.164 63 Y CB -0.419 38.061 38.460 0.035 0.000 0.978 63 Y HN 0.795 nan 8.280 nan 0.000 0.513 64 E N 0.692 120.806 120.200 -0.143 0.000 2.077 64 E HA -0.162 4.189 4.350 0.001 0.000 0.193 64 E C 2.373 178.813 176.600 -0.266 0.000 0.989 64 E CA 1.450 57.705 56.400 -0.241 0.000 0.800 64 E CB -0.528 29.149 29.700 -0.039 0.000 0.746 64 E HN 0.592 nan 8.360 nan 0.000 0.452 65 A N 0.935 123.634 122.820 -0.201 0.000 1.898 65 A HA -0.033 4.287 4.320 0.001 0.000 0.216 65 A C 2.369 179.787 177.584 -0.276 0.000 1.181 65 A CA 1.690 53.617 52.037 -0.184 0.000 0.620 65 A CB -0.842 18.091 19.000 -0.111 0.000 0.819 65 A HN 0.283 nan 8.150 nan 0.000 0.442 66 A N -0.233 122.306 122.820 -0.468 0.000 1.933 66 A HA -0.185 4.135 4.320 0.001 0.000 0.218 66 A C 2.259 179.591 177.584 -0.420 0.000 1.175 66 A CA 1.787 53.462 52.037 -0.603 0.000 0.628 66 A CB -0.492 17.687 19.000 -1.369 0.000 0.814 66 A HN 0.571 nan 8.150 nan 0.000 0.444 67 R N -0.225 119.980 120.500 -0.492 0.000 2.075 67 R HA -0.151 4.189 4.340 0.001 0.000 0.232 67 R C 2.199 178.339 176.300 -0.268 0.000 1.126 67 R CA 1.629 57.478 56.100 -0.419 0.000 0.963 67 R CB -0.328 29.614 30.300 -0.597 0.000 0.858 67 R HN 0.713 nan 8.270 nan 0.000 0.435 68 E N 0.388 120.445 120.200 -0.238 0.000 2.058 68 E HA -0.256 4.094 4.350 0.001 0.000 0.194 68 E C 2.029 178.571 176.600 -0.096 0.000 0.997 68 E CA 1.474 57.783 56.400 -0.152 0.000 0.801 68 E CB 0.064 29.689 29.700 -0.124 0.000 0.746 68 E HN 0.302 nan 8.360 nan 0.000 0.450 69 R N -0.293 120.156 120.500 -0.085 0.000 2.092 69 R HA -0.075 4.265 4.340 0.001 0.000 0.231 69 R C 2.386 178.698 176.300 0.021 0.000 1.119 69 R CA 0.785 56.883 56.100 -0.003 0.000 0.970 69 R CB -0.201 30.116 30.300 0.028 0.000 0.864 69 R HN 0.184 nan 8.270 nan 0.000 0.440 70 L N 0.023 121.213 121.223 -0.055 0.000 2.109 70 L HA -0.096 4.245 4.340 0.001 0.000 0.207 70 L C 1.880 178.713 176.870 -0.062 0.000 1.086 70 L CA 1.807 56.590 54.840 -0.095 0.000 0.760 70 L CB -0.431 41.532 42.059 -0.158 0.000 0.910 70 L HN 0.137 nan 8.230 nan 0.000 0.437 71 T N -0.690 113.823 114.554 -0.069 0.000 2.746 71 T HA -0.165 4.185 4.350 0.001 0.000 0.267 71 T C 1.925 176.680 174.700 0.091 0.000 1.039 71 T CA 1.188 63.268 62.100 -0.033 0.000 1.142 71 T CB -0.374 68.387 68.868 -0.179 0.000 0.866 71 T HN 0.449 nan 8.240 nan 0.000 0.444 72 A N 1.198 124.057 122.820 0.065 0.000 1.940 72 A HA -0.146 4.175 4.320 0.001 0.000 0.219 72 A C 2.541 180.196 177.584 0.118 0.000 1.176 72 A CA 2.087 54.192 52.037 0.113 0.000 0.631 72 A CB -1.202 17.847 19.000 0.082 0.000 0.814 72 A HN 0.459 nan 8.150 nan 0.000 0.446 73 T N -0.048 114.571 114.554 0.108 0.000 2.821 73 T HA 0.055 4.406 4.350 0.001 0.000 0.267 73 T C 2.229 176.979 174.700 0.084 0.000 1.046 73 T CA 1.351 63.529 62.100 0.130 0.000 1.139 73 T CB -0.384 68.588 68.868 0.173 0.000 0.871 73 T HN 0.600 nan 8.240 nan 0.000 0.454 74 A N 1.870 124.727 122.820 0.062 0.000 1.908 74 A HA -0.153 4.168 4.320 0.001 0.000 0.218 74 A C 2.265 179.740 177.584 -0.183 0.000 1.181 74 A CA 1.960 53.999 52.037 0.003 0.000 0.627 74 A CB -0.630 18.429 19.000 0.098 0.000 0.818 74 A HN 0.449 nan 8.150 nan 0.000 0.445 75 R N -0.253 120.205 120.500 -0.070 0.000 2.083 75 R HA -0.144 4.197 4.340 0.001 0.000 0.237 75 R C 1.989 178.163 176.300 -0.210 0.000 1.137 75 R CA 2.008 57.970 56.100 -0.229 0.000 0.951 75 R CB -0.473 29.967 30.300 0.234 0.000 0.851 75 R HN 0.536 nan 8.270 nan 0.000 0.434 76 I N 0.586 121.131 120.570 -0.042 0.000 2.163 76 I HA -0.331 3.839 4.170 0.001 0.000 0.243 76 I C 2.335 178.414 176.117 -0.062 0.000 1.085 76 I CA 1.473 62.766 61.300 -0.011 0.000 1.347 76 I CB -0.215 37.811 38.000 0.043 0.000 1.044 76 I HN 0.261 nan 8.210 nan 0.000 0.408 77 I N 0.513 121.037 120.570 -0.077 0.000 2.142 77 I HA -0.304 3.867 4.170 0.001 0.000 0.240 77 I C 2.778 178.817 176.117 -0.130 0.000 1.078 77 I CA 1.471 62.733 61.300 -0.063 0.000 1.343 77 I CB -0.494 37.509 38.000 0.004 0.000 1.046 77 I HN 0.191 nan 8.210 nan 0.000 0.405 78 A N 0.301 122.891 122.820 -0.383 0.000 1.902 78 A HA -0.252 4.069 4.320 0.001 0.000 0.217 78 A C 1.991 179.303 177.584 -0.453 0.000 1.181 78 A CA 2.121 53.759 52.037 -0.665 0.000 0.623 78 A CB -0.623 17.165 19.000 -2.020 0.000 0.818 78 A HN 0.356 nan 8.150 nan 0.000 0.443 79 D N -0.595 119.625 120.400 -0.300 0.000 2.097 79 D HA -0.116 4.524 4.640 0.001 0.000 0.195 79 D C 2.235 178.590 176.300 0.092 0.000 0.989 79 D CA 1.114 55.180 54.000 0.110 0.000 0.827 79 D CB -0.319 40.580 40.800 0.165 0.000 0.966 79 D HN 0.423 nan 8.370 nan 0.000 0.456 80 R N 0.287 120.804 120.500 0.028 0.000 2.096 80 R HA -0.060 4.281 4.340 0.001 0.000 0.235 80 R C 2.406 178.728 176.300 0.036 0.000 1.127 80 R CA 0.554 56.670 56.100 0.027 0.000 0.968 80 R CB -0.318 29.980 30.300 -0.004 0.000 0.861 80 R HN 0.088 nan 8.270 nan 0.000 0.440 81 V N 0.407 120.348 119.914 0.045 0.000 2.295 81 V HA -0.237 3.883 4.120 0.001 0.000 0.246 81 V C 2.151 178.330 176.094 0.142 0.000 1.049 81 V CA 1.970 64.311 62.300 0.068 0.000 1.024 81 V CB -0.354 31.513 31.823 0.073 0.000 0.648 81 V HN 0.293 nan 8.190 nan 0.000 0.447 82 S N 0.148 115.983 115.700 0.223 0.000 2.399 82 S HA -0.137 4.334 4.470 0.001 0.000 0.231 82 S C 2.067 176.760 174.600 0.155 0.000 1.022 82 S CA 1.353 59.701 58.200 0.247 0.000 0.983 82 S CB -0.384 63.049 63.200 0.389 0.000 0.803 82 S HN 0.653 nan 8.310 nan 0.000 0.480 83 A N 0.738 123.633 122.820 0.125 0.000 2.067 83 A HA 0.428 4.749 4.320 0.001 0.000 0.217 83 A C 2.132 179.750 177.584 0.058 0.000 1.156 83 A CA 1.114 53.202 52.037 0.085 0.000 0.683 83 A CB -0.498 18.546 19.000 0.075 0.000 0.808 83 A HN 0.475 nan 8.150 nan 0.000 0.455 84 A N -0.743 122.108 122.820 0.053 0.000 2.081 84 A HA 0.415 4.735 4.320 0.001 0.000 0.214 84 A C 0.703 178.311 177.584 0.040 0.000 1.158 84 A CA 0.421 52.476 52.037 0.031 0.000 0.724 84 A CB -0.118 18.885 19.000 0.006 0.000 0.826 84 A HN 0.383 nan 8.150 nan 0.000 0.463 85 I N 0.946 121.554 120.570 0.064 0.000 2.410 85 I HA 0.290 4.460 4.170 0.001 0.000 0.286 85 I C -2.689 173.459 176.117 0.052 0.000 1.009 85 I CA -2.418 58.922 61.300 0.067 0.000 1.111 85 I CB 2.054 40.120 38.000 0.110 0.000 1.262 85 I HN -0.088 nan 8.210 nan 0.000 0.443 86 P HA 0.063 nan 4.420 nan 0.000 0.258 86 P C 0.935 178.247 177.300 0.020 0.000 1.187 86 P CA 0.708 63.824 63.100 0.027 0.000 0.767 86 P CB 0.423 32.135 31.700 0.021 0.000 0.770 87 G N 1.904 110.718 108.800 0.025 0.000 2.179 87 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 87 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 87 G C 0.292 175.204 174.900 0.019 0.000 0.977 87 G CA -0.035 45.075 45.100 0.017 0.000 0.641 87 G HN 0.629 nan 8.290 nan 0.000 0.533 88 Q N 1.521 121.340 119.800 0.033 0.000 2.332 88 Q HA 0.590 4.930 4.340 0.001 0.000 0.263 88 Q C 0.742 176.827 176.000 0.143 0.000 0.979 88 Q CA 0.885 56.719 55.803 0.052 0.000 0.885 88 Q CB 0.726 29.480 28.738 0.027 0.000 1.218 88 Q HN 0.751 nan 8.270 nan 0.000 0.405 89 T N 1.019 115.679 114.554 0.175 0.000 2.887 89 T HA 0.848 5.198 4.350 0.001 0.000 0.292 89 T C -1.076 173.815 174.700 0.317 0.000 1.087 89 T CA -0.924 61.282 62.100 0.177 0.000 1.009 89 T CB 1.079 69.968 68.868 0.035 0.000 1.203 89 T HN 0.771 nan 8.240 nan 0.000 0.518 90 W N 0.253 121.538 121.300 -0.025 0.000 3.074 90 W HA 0.727 5.387 4.660 0.001 0.000 0.332 90 W C -2.149 174.241 176.519 -0.215 0.000 1.253 90 W CA -1.179 56.054 57.345 -0.187 0.000 1.180 90 W CB 1.155 30.380 29.460 -0.391 0.000 1.445 90 W HN 1.138 nan 8.180 nan 0.000 0.573 91 K N 0.500 120.829 120.400 -0.117 0.000 2.556 91 K HA 0.608 4.929 4.320 0.001 0.000 0.274 91 K C -1.614 174.981 176.600 -0.009 0.000 0.966 91 K CA -0.866 55.237 56.287 -0.307 0.000 0.865 91 K CB 2.131 34.509 32.500 -0.203 0.000 1.444 91 K HN 0.271 nan 8.250 nan 0.000 0.433 92 F N 1.665 121.707 119.950 0.153 0.000 2.538 92 F HA 0.006 4.533 4.527 0.001 0.000 0.371 92 F C 1.099 176.931 175.800 0.054 0.000 1.087 92 F CA 0.032 58.121 58.000 0.149 0.000 1.250 92 F CB 0.547 39.625 39.000 0.130 0.000 1.110 92 F HN 0.584 nan 8.300 nan 0.000 0.570 93 D N 3.755 124.309 120.400 0.256 0.000 2.487 93 D HA -0.097 4.543 4.640 0.001 0.000 0.243 93 D C 0.593 176.959 176.300 0.110 0.000 1.154 93 D CA 0.093 54.174 54.000 0.134 0.000 0.876 93 D CB 0.621 41.495 40.800 0.124 0.000 1.161 93 D HN 0.591 nan 8.370 nan 0.000 0.478 94 D N 2.036 122.472 120.400 0.060 0.000 2.349 94 D HA -0.080 4.561 4.640 0.001 0.000 0.214 94 D C 0.289 176.602 176.300 0.022 0.000 1.063 94 D CA -0.361 53.663 54.000 0.040 0.000 0.847 94 D CB -0.010 40.801 40.800 0.019 0.000 0.933 94 D HN 0.392 nan 8.370 nan 0.000 0.513 95 D N 2.422 122.836 120.400 0.022 0.000 2.417 95 D HA -0.021 4.620 4.640 0.001 0.000 0.250 95 D C -1.202 175.108 176.300 0.016 0.000 1.166 95 D CA -1.252 52.757 54.000 0.014 0.000 0.881 95 D CB 2.253 43.061 40.800 0.014 0.000 1.164 95 D HN -0.045 nan 8.370 nan 0.000 0.467 96 P HA -0.110 nan 4.420 nan 0.000 0.219 96 P C 0.737 178.044 177.300 0.011 0.000 1.150 96 P CA 0.774 63.879 63.100 0.008 0.000 0.814 96 P CB 0.463 32.166 31.700 0.004 0.000 0.787 97 N N -0.313 118.396 118.700 0.014 0.000 2.333 97 N HA 0.003 4.743 4.740 0.001 0.000 0.178 97 N C 1.858 177.383 175.510 0.024 0.000 1.018 97 N CA 0.536 53.597 53.050 0.018 0.000 0.882 97 N CB -0.357 38.141 38.487 0.018 0.000 0.984 97 N HN 0.109 nan 8.380 nan 0.000 0.434 98 I N 1.830 122.418 120.570 0.030 0.000 2.208 98 I HA -0.242 3.928 4.170 0.001 0.000 0.245 98 I C 2.117 178.253 176.117 0.031 0.000 1.097 98 I CA 1.235 62.559 61.300 0.040 0.000 1.363 98 I CB -0.872 37.160 38.000 0.054 0.000 1.051 98 I HN 0.211 nan 8.210 nan 0.000 0.413 99 Q N -0.006 119.807 119.800 0.022 0.000 2.050 99 Q HA -0.285 4.056 4.340 0.001 0.000 0.202 99 Q C 2.251 178.253 176.000 0.003 0.000 0.980 99 Q CA 1.783 57.590 55.803 0.006 0.000 0.840 99 Q CB -0.170 28.567 28.738 -0.002 0.000 0.898 99 Q HN 0.383 nan 8.270 nan 0.000 0.424 100 Q N 0.265 120.070 119.800 0.009 0.000 2.050 100 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 100 Q C 2.082 178.093 176.000 0.018 0.000 0.980 100 Q CA 1.913 57.723 55.803 0.011 0.000 0.840 100 Q CB -0.502 28.242 28.738 0.011 0.000 0.898 100 Q HN 0.228 nan 8.270 nan 0.000 0.424 101 S N -0.226 115.487 115.700 0.021 0.000 2.359 101 S HA -0.182 4.289 4.470 0.001 0.000 0.224 101 S C 1.335 175.954 174.600 0.031 0.000 1.035 101 S CA 1.644 59.860 58.200 0.026 0.000 1.018 101 S CB -0.520 62.697 63.200 0.029 0.000 0.876 101 S HN 0.510 nan 8.310 nan 0.000 0.448 102 D N 0.818 121.233 120.400 0.025 0.000 2.117 102 D HA -0.104 4.536 4.640 0.001 0.000 0.197 102 D C 2.131 178.446 176.300 0.026 0.000 0.987 102 D CA 0.937 54.949 54.000 0.019 0.000 0.829 102 D CB -0.495 40.305 40.800 0.001 0.000 0.961 102 D HN 0.440 nan 8.370 nan 0.000 0.460 103 R N 0.648 121.159 120.500 0.019 0.000 2.091 103 R HA -0.141 4.200 4.340 0.001 0.000 0.238 103 R C 1.566 177.937 176.300 0.119 0.000 1.136 103 R CA 1.329 57.451 56.100 0.037 0.000 0.959 103 R CB -0.014 30.296 30.300 0.016 0.000 0.856 103 R HN 0.073 nan 8.270 nan 0.000 0.437 104 N N -0.119 118.632 118.700 0.086 0.000 2.381 104 N HA -0.017 4.724 4.740 0.001 0.000 0.182 104 N C 0.868 176.434 175.510 0.093 0.000 1.025 104 N CA 1.191 54.286 53.050 0.075 0.000 0.888 104 N CB -0.149 38.356 38.487 0.029 0.000 0.965 104 N HN 0.491 nan 8.380 nan 0.000 0.438 105 G N -0.302 108.583 108.800 0.141 0.000 2.750 105 G HA2 0.020 3.980 3.960 0.001 0.000 0.228 105 G HA3 0.020 3.980 3.960 0.001 0.000 0.228 105 G C -0.583 174.351 174.900 0.055 0.000 1.367 105 G CA -0.181 45.014 45.100 0.158 0.000 0.871 105 G HN 0.565 nan 8.290 nan 0.000 0.560 106 A N -1.102 121.746 122.820 0.047 0.000 2.350 106 A HA 0.843 5.164 4.320 0.001 0.000 0.318 106 A C 0.374 177.948 177.584 -0.016 0.000 1.132 106 A CA -0.565 51.477 52.037 0.009 0.000 0.811 106 A CB 1.051 20.056 19.000 0.008 0.000 1.313 106 A HN 1.334 nan 8.150 nan 0.000 0.454 107 L N 0.698 121.906 121.223 -0.025 0.000 2.456 107 L HA 0.142 4.483 4.340 0.001 0.000 0.272 107 L C 0.014 176.863 176.870 -0.034 0.000 1.189 107 L CA -0.481 54.337 54.840 -0.036 0.000 0.846 107 L CB 0.228 42.269 42.059 -0.031 0.000 1.111 107 L HN 0.677 nan 8.230 nan 0.000 0.475 108 c N 1.788 120.364 118.600 -0.041 0.000 2.656 108 c HA 0.001 4.572 4.570 0.001 0.000 0.391 108 c C 1.761 175.829 174.090 -0.038 0.000 1.300 108 c CA -0.700 55.605 56.329 -0.041 0.000 2.302 108 c CB 0.264 42.746 42.510 -0.046 0.000 2.655 108 c HN 0.808 nan 8.230 nan 0.000 0.656 109 D N 0.509 120.886 120.400 -0.038 0.000 2.144 109 D HA -0.075 4.565 4.640 0.001 0.000 0.199 109 D C 1.503 177.785 176.300 -0.029 0.000 0.984 109 D CA 1.450 55.431 54.000 -0.032 0.000 0.834 109 D CB 0.028 40.808 40.800 -0.033 0.000 0.955 109 D HN 0.516 nan 8.370 nan 0.000 0.465 110 K N -0.787 119.593 120.400 -0.033 0.000 2.520 110 K HA 0.288 4.608 4.320 0.001 0.000 0.206 110 K C -0.062 176.521 176.600 -0.029 0.000 1.122 110 K CA -0.082 56.188 56.287 -0.029 0.000 1.045 110 K CB 1.762 34.245 32.500 -0.028 0.000 0.932 110 K HN 0.106 nan 8.250 nan 0.000 0.571 111 L N 1.461 122.664 121.223 -0.033 0.000 2.381 111 L HA 0.337 4.678 4.340 0.001 0.000 0.268 111 L C 0.452 177.300 176.870 -0.037 0.000 0.997 111 L CA -0.850 53.971 54.840 -0.033 0.000 0.818 111 L CB 2.184 44.221 42.059 -0.035 0.000 1.310 111 L HN 0.014 nan 8.230 nan 0.000 0.416 112 T N -1.129 113.404 114.554 -0.035 0.000 2.813 112 T HA 0.264 4.615 4.350 0.001 0.000 0.297 112 T C 1.124 175.791 174.700 -0.055 0.000 1.036 112 T CA -0.002 62.074 62.100 -0.040 0.000 1.044 112 T CB 1.437 70.286 68.868 -0.032 0.000 0.993 112 T HN 0.678 nan 8.240 nan 0.000 0.535 113 A N 1.019 123.802 122.820 -0.062 0.000 2.172 113 A HA -0.011 4.309 4.320 0.001 0.000 0.216 113 A C 1.938 179.464 177.584 -0.096 0.000 1.154 113 A CA 1.129 53.111 52.037 -0.090 0.000 0.701 113 A CB -0.728 18.223 19.000 -0.082 0.000 0.789 113 A HN 0.968 nan 8.150 nan 0.000 0.465 114 D N -0.642 119.718 120.400 -0.066 0.000 2.349 114 D HA 0.029 4.669 4.640 0.001 0.000 0.215 114 D C 1.331 177.601 176.300 -0.050 0.000 1.016 114 D CA 0.425 54.391 54.000 -0.056 0.000 0.870 114 D CB -0.084 40.694 40.800 -0.037 0.000 0.917 114 D HN 0.534 nan 8.370 nan 0.000 0.524 115 I N 0.130 120.667 120.570 -0.054 0.000 3.366 115 I HA 0.292 4.463 4.170 0.001 0.000 0.267 115 I C 0.953 177.045 176.117 -0.041 0.000 1.149 115 I CA 0.190 61.468 61.300 -0.037 0.000 1.436 115 I CB 0.414 38.397 38.000 -0.028 0.000 1.379 115 I HN 0.001 nan 8.210 nan 0.000 0.460 116 A N 0.770 123.553 122.820 -0.063 0.000 2.572 116 A HA 0.866 5.186 4.320 0.001 0.000 0.295 116 A C -0.883 176.631 177.584 -0.116 0.000 1.072 116 A CA -0.461 51.543 52.037 -0.055 0.000 0.691 116 A CB 1.647 20.636 19.000 -0.019 0.000 1.291 116 A HN 0.109 nan 8.150 nan 0.000 0.404 117 R N -0.004 120.411 120.500 -0.143 0.000 2.799 117 R HA 0.563 4.903 4.340 0.001 0.000 0.270 117 R C -1.026 175.329 176.300 0.091 0.000 1.010 117 R CA -0.937 55.057 56.100 -0.177 0.000 0.916 117 R CB 2.327 32.273 30.300 -0.589 0.000 1.228 117 R HN 0.743 nan 8.270 nan 0.000 0.469 118 R N 1.970 122.537 120.500 0.112 0.000 2.229 118 R HA 0.310 4.650 4.340 0.001 0.000 0.328 118 R C -2.267 174.198 176.300 0.276 0.000 1.009 118 R CA -1.870 54.338 56.100 0.179 0.000 0.864 118 R CB 1.079 31.402 30.300 0.039 0.000 1.085 118 R HN 0.268 nan 8.270 nan 0.000 0.453 119 P HA 0.086 nan 4.420 nan 0.000 0.271 119 P C -0.461 176.839 177.300 0.001 0.000 1.218 119 P CA 0.154 63.302 63.100 0.079 0.000 0.780 119 P CB 0.867 32.428 31.700 -0.231 0.000 0.901 120 I N 1.317 121.877 120.570 -0.017 0.000 2.418 120 I HA 0.378 4.548 4.170 0.001 0.000 0.287 120 I C 0.583 176.652 176.117 -0.080 0.000 1.008 120 I CA -1.088 60.186 61.300 -0.043 0.000 1.104 120 I CB 1.758 39.758 38.000 -0.001 0.000 1.264 120 I HN 0.310 nan 8.210 nan 0.000 0.438 121 A N 5.482 128.242 122.820 -0.100 0.000 2.445 121 A HA 0.228 4.549 4.320 0.001 0.000 0.242 121 A C 0.118 177.674 177.584 -0.045 0.000 1.075 121 A CA -0.332 51.649 52.037 -0.093 0.000 0.777 121 A CB -0.052 18.896 19.000 -0.086 0.000 1.013 121 A HN 0.739 nan 8.150 nan 0.000 0.493 122 N N 1.580 120.219 118.700 -0.102 0.000 2.294 122 N HA 0.025 4.765 4.740 0.001 0.000 0.263 122 N C 0.120 175.737 175.510 0.177 0.000 1.281 122 N CA 0.588 53.592 53.050 -0.076 0.000 0.846 122 N CB 0.079 38.289 38.487 -0.461 0.000 1.061 122 N HN 0.561 nan 8.380 nan 0.000 0.478 123 S N 0.787 116.588 115.700 0.168 0.000 2.552 123 S HA 0.134 4.605 4.470 0.001 0.000 0.289 123 S C 0.742 175.510 174.600 0.280 0.000 1.304 123 S CA -0.585 57.730 58.200 0.191 0.000 1.063 123 S CB 0.679 63.968 63.200 0.148 0.000 0.848 123 S HN 0.232 nan 8.310 nan 0.000 0.499 127 G N 0.671 109.606 108.800 0.226 0.000 2.394 127 G HA2 0.350 4.310 3.960 0.001 0.000 0.214 127 G HA3 0.350 4.310 3.960 0.001 0.000 0.214 127 G C 0.306 175.246 174.900 0.065 0.000 1.176 127 G CA 0.873 46.033 45.100 0.100 0.000 0.786 127 G HN 0.808 nan 8.290 nan 0.000 0.533 128 A N -0.163 122.661 122.820 0.007 0.000 2.311 128 A HA 0.686 5.007 4.320 0.001 0.000 0.334 128 A C 0.475 177.962 177.584 -0.162 0.000 1.139 128 A CA 0.151 52.146 52.037 -0.069 0.000 0.830 128 A CB 0.761 19.694 19.000 -0.112 0.000 1.234 128 A HN 0.512 nan 8.150 nan 0.000 0.483 129 T N -1.140 113.362 114.554 -0.088 0.000 2.828 129 T HA 0.590 4.940 4.350 0.001 0.000 0.290 129 T C -0.377 174.213 174.700 -0.183 0.000 1.019 129 T CA -0.056 62.005 62.100 -0.066 0.000 1.031 129 T CB 0.101 68.999 68.868 0.050 0.000 1.001 129 T HN 0.248 nan 8.240 nan 0.000 0.531 130 F N 1.405 121.398 119.950 0.072 0.000 2.404 130 F HA 0.450 4.977 4.527 0.001 0.000 0.339 130 F C 1.509 177.343 175.800 0.056 0.000 1.105 130 F CA -0.751 57.295 58.000 0.077 0.000 1.087 130 F CB 1.371 40.485 39.000 0.189 0.000 1.143 130 F HN 0.882 nan 8.300 nan 0.000 0.491 131 S N 1.857 117.687 115.700 0.217 0.000 2.606 131 S HA 0.379 4.850 4.470 0.001 0.000 0.257 131 S C 1.236 175.938 174.600 0.170 0.000 1.327 131 S CA -0.313 57.970 58.200 0.139 0.000 0.984 131 S CB 0.996 64.253 63.200 0.095 0.000 0.941 131 S HN 0.809 nan 8.310 nan 0.000 0.576 132 A N 0.382 123.263 122.820 0.100 0.000 1.908 132 A HA -0.064 4.257 4.320 0.001 0.000 0.218 132 A C 2.290 179.948 177.584 0.124 0.000 1.181 132 A CA 1.904 54.001 52.037 0.100 0.000 0.627 132 A CB -1.539 17.492 19.000 0.052 0.000 0.818 132 A HN 0.884 nan 8.150 nan 0.000 0.445 133 E N -0.127 120.127 120.200 0.091 0.000 2.047 133 E HA -0.174 4.177 4.350 0.001 0.000 0.191 133 E C 1.747 178.389 176.600 0.069 0.000 0.987 133 E CA 1.411 57.849 56.400 0.064 0.000 0.799 133 E CB -0.549 29.178 29.700 0.045 0.000 0.752 133 E HN 0.695 nan 8.360 nan 0.000 0.449 134 D N -0.784 119.690 120.400 0.123 0.000 2.178 134 D HA -0.067 4.573 4.640 0.001 0.000 0.202 134 D C 1.705 178.054 176.300 0.081 0.000 0.974 134 D CA 0.853 54.947 54.000 0.155 0.000 0.841 134 D CB -0.477 40.483 40.800 0.267 0.000 0.953 134 D HN 0.375 nan 8.370 nan 0.000 0.478 135 F N 1.934 121.846 119.950 -0.063 0.000 2.134 135 F HA -0.167 4.360 4.527 0.001 0.000 0.299 135 F C 2.108 177.725 175.800 -0.304 0.000 1.097 135 F CA 1.352 59.170 58.000 -0.304 0.000 1.264 135 F CB 0.179 39.083 39.000 -0.160 0.000 1.001 135 F HN -0.177 nan 8.300 nan 0.000 0.479 136 K N 0.230 120.576 120.400 -0.089 0.000 2.057 136 K HA -0.177 4.144 4.320 0.001 0.000 0.207 136 K C 2.000 178.429 176.600 -0.286 0.000 1.049 136 K CA 1.940 58.115 56.287 -0.187 0.000 0.931 136 K CB -0.425 32.036 32.500 -0.065 0.000 0.714 136 K HN 0.343 nan 8.250 nan 0.000 0.440 137 I N 1.316 121.759 120.570 -0.211 0.000 2.179 137 I HA -0.301 3.870 4.170 0.001 0.000 0.242 137 I C 2.575 178.506 176.117 -0.310 0.000 1.088 137 I CA 1.338 62.517 61.300 -0.201 0.000 1.357 137 I CB -0.369 37.570 38.000 -0.101 0.000 1.051 137 I HN 0.153 nan 8.210 nan 0.000 0.409 138 A N 0.485 123.034 122.820 -0.451 0.000 1.902 138 A HA -0.138 4.183 4.320 0.001 0.000 0.217 138 A C 2.522 179.725 177.584 -0.634 0.000 1.181 138 A CA 1.749 53.444 52.037 -0.570 0.000 0.623 138 A CB -0.909 17.502 19.000 -0.982 0.000 0.818 138 A HN 0.429 nan 8.150 nan 0.000 0.443 139 A N 0.246 122.549 122.820 -0.862 0.000 1.933 139 A HA -0.228 4.093 4.320 0.001 0.000 0.218 139 A C 1.948 179.040 177.584 -0.819 0.000 1.175 139 A CA 2.128 53.532 52.037 -1.055 0.000 0.628 139 A CB -0.751 17.446 19.000 -1.338 0.000 0.814 139 A HN 0.620 nan 8.150 nan 0.000 0.444 140 N N -0.046 118.331 118.700 -0.539 0.000 2.166 140 N HA -0.087 4.653 4.740 0.001 0.000 0.186 140 N C 1.421 176.780 175.510 -0.252 0.000 1.019 140 N CA 1.666 54.513 53.050 -0.340 0.000 0.856 140 N CB -0.369 37.977 38.487 -0.236 0.000 0.993 140 N HN 0.522 nan 8.380 nan 0.000 0.426 141 I N -0.626 119.796 120.570 -0.247 0.000 2.252 141 I HA -0.212 3.958 4.170 0.001 0.000 0.245 141 I C 1.973 177.999 176.117 -0.153 0.000 1.102 141 I CA 0.580 61.779 61.300 -0.169 0.000 1.385 141 I CB -0.199 37.716 38.000 -0.142 0.000 1.064 141 I HN 0.000 nan 8.210 nan 0.000 0.414 142 V N 0.859 120.665 119.914 -0.181 0.000 2.287 142 V HA -0.321 3.799 4.120 0.001 0.000 0.248 142 V C 2.633 178.660 176.094 -0.112 0.000 1.053 142 V CA 2.075 64.323 62.300 -0.086 0.000 1.027 142 V CB -0.846 30.991 31.823 0.024 0.000 0.646 142 V HN 0.427 nan 8.190 nan 0.000 0.447 143 R N 0.064 120.506 120.500 -0.096 0.000 2.083 143 R HA -0.229 4.111 4.340 0.001 0.000 0.237 143 R C 2.327 178.553 176.300 -0.123 0.000 1.137 143 R CA 2.201 58.269 56.100 -0.053 0.000 0.951 143 R CB -0.265 30.011 30.300 -0.041 0.000 0.851 143 R HN 0.635 nan 8.270 nan 0.000 0.434 144 E N -0.304 119.821 120.200 -0.125 0.000 2.085 144 E HA -0.194 4.156 4.350 0.001 0.000 0.194 144 E C 1.988 178.515 176.600 -0.121 0.000 0.994 144 E CA 1.303 57.638 56.400 -0.109 0.000 0.801 144 E CB 0.065 29.710 29.700 -0.091 0.000 0.743 144 E HN 0.391 nan 8.360 nan 0.000 0.453 145 E N 0.266 120.382 120.200 -0.141 0.000 2.076 145 E HA -0.077 4.273 4.350 0.001 0.000 0.190 145 E C 2.086 178.536 176.600 -0.251 0.000 0.979 145 E CA 0.803 57.135 56.400 -0.114 0.000 0.807 145 E CB -0.221 29.459 29.700 -0.034 0.000 0.761 145 E HN 0.209 nan 8.360 nan 0.000 0.454 146 A N 1.826 124.268 122.820 -0.630 0.000 1.940 146 A HA -0.122 4.199 4.320 0.001 0.000 0.219 146 A C 2.425 179.786 177.584 -0.371 0.000 1.176 146 A CA 2.002 53.392 52.037 -1.077 0.000 0.631 146 A CB -0.573 17.754 19.000 -1.122 0.000 0.814 146 A HN 0.255 nan 8.150 nan 0.000 0.446 147 A N -0.233 122.454 122.820 -0.222 0.000 2.019 147 A HA -0.159 4.161 4.320 0.001 0.000 0.219 147 A C 2.016 179.534 177.584 -0.110 0.000 1.164 147 A CA 1.770 53.734 52.037 -0.121 0.000 0.644 147 A CB -0.399 18.545 19.000 -0.094 0.000 0.805 147 A HN 0.581 nan 8.150 nan 0.000 0.449 148 K N -1.790 118.533 120.400 -0.129 0.000 2.283 148 K HA -0.074 4.247 4.320 0.001 0.000 0.202 148 K C 0.760 177.148 176.600 -0.353 0.000 1.048 148 K CA 1.149 57.308 56.287 -0.213 0.000 0.948 148 K CB -0.172 32.183 32.500 -0.241 0.000 0.742 148 K HN 0.677 nan 8.250 nan 0.000 0.458 149 Y N -0.371 119.803 120.300 -0.210 0.000 2.457 149 Y HA 0.157 4.707 4.550 0.001 0.000 0.263 149 Y C 1.360 177.132 175.900 -0.215 0.000 1.164 149 Y CA 0.219 58.123 58.100 -0.325 0.000 1.274 149 Y CB 0.925 39.051 38.460 -0.556 0.000 1.097 149 Y HN 0.185 nan 8.280 nan 0.000 0.523 150 G N 0.373 109.166 108.800 -0.011 0.000 2.148 150 G HA2 -0.250 3.711 3.960 0.001 0.000 0.254 150 G HA3 -0.250 3.711 3.960 0.001 0.000 0.254 150 G C 0.218 175.164 174.900 0.077 0.000 0.981 150 G CA 0.060 45.181 45.100 0.035 0.000 0.670 150 G HN 0.584 nan 8.290 nan 0.000 0.528 151 A N 0.653 123.517 122.820 0.073 0.000 2.316 151 A HA 0.741 5.062 4.320 0.001 0.000 0.311 151 A C 1.187 178.770 177.584 -0.002 0.000 1.339 151 A CA 1.051 53.142 52.037 0.090 0.000 0.960 151 A CB 0.257 19.377 19.000 0.201 0.000 1.152 151 A HN 1.443 nan 8.150 nan 0.000 0.547 152 T N -1.723 112.838 114.554 0.012 0.000 3.087 152 T HA 0.168 4.518 4.350 0.001 0.000 0.283 152 T C 0.318 175.017 174.700 -0.003 0.000 0.956 152 T CA 0.202 62.299 62.100 -0.006 0.000 0.894 152 T CB -0.092 68.773 68.868 -0.006 0.000 1.160 152 T HN 0.369 nan 8.240 nan 0.000 0.532 153 T N 3.152 117.704 114.554 -0.003 0.000 2.728 153 T HA 0.398 4.748 4.350 0.001 0.000 0.296 153 T C -0.311 174.357 174.700 -0.054 0.000 0.940 153 T CA -0.349 61.742 62.100 -0.016 0.000 1.013 153 T CB 1.354 70.219 68.868 -0.006 0.000 0.912 153 T HN 0.320 nan 8.240 nan 0.000 0.484 154 E N 1.971 122.136 120.200 -0.059 0.000 2.242 154 E HA 0.622 4.973 4.350 0.001 0.000 0.275 154 E C -0.189 176.335 176.600 -0.127 0.000 1.002 154 E CA -0.638 55.686 56.400 -0.126 0.000 0.841 154 E CB 1.364 31.057 29.700 -0.012 0.000 1.109 154 E HN 0.735 nan 8.360 nan 0.000 0.394 155 S N 0.502 116.073 115.700 -0.215 0.000 2.615 155 S HA 0.581 5.051 4.470 0.001 0.000 0.269 155 S C -1.116 173.392 174.600 -0.152 0.000 1.161 155 S CA -0.910 57.206 58.200 -0.141 0.000 0.817 155 S CB 1.927 65.056 63.200 -0.118 0.000 1.131 155 S HN 0.286 nan 8.310 nan 0.000 0.467 156 S N 0.330 115.970 115.700 -0.100 0.000 2.668 156 S HA 0.451 4.922 4.470 0.001 0.000 0.277 156 S C 0.171 174.651 174.600 -0.201 0.000 1.170 156 S CA -0.850 57.284 58.200 -0.110 0.000 0.994 156 S CB 0.669 63.883 63.200 0.023 0.000 1.051 156 S HN 0.723 nan 8.310 nan 0.000 0.484 157 L N 3.878 124.846 121.223 -0.426 0.000 2.376 157 L HA 0.242 4.583 4.340 0.001 0.000 0.219 157 L C -0.227 176.366 176.870 -0.461 0.000 1.133 157 L CA 0.747 55.272 54.840 -0.525 0.000 0.816 157 L CB -0.316 41.298 42.059 -0.741 0.000 0.933 157 L HN 0.731 nan 8.230 nan 0.000 0.449 158 F N -3.513 116.434 119.950 -0.005 0.000 2.799 158 F HA 0.330 4.858 4.527 0.000 0.000 0.316 158 F C -0.866 174.906 175.800 -0.046 0.000 1.155 158 F CA -1.857 56.128 58.000 -0.025 0.000 0.916 158 F CB 0.852 39.828 39.000 -0.040 0.000 1.294 158 F HN -0.194 nan 8.300 nan 0.000 0.447 159 N N 0.821 119.647 118.700 0.209 0.000 2.827 159 N HA 0.337 5.078 4.740 0.001 0.000 0.240 159 N C -1.987 173.526 175.510 0.004 0.000 1.352 159 N CA -0.245 52.841 53.050 0.061 0.000 0.760 159 N CB 1.254 39.775 38.487 0.058 0.000 1.426 159 N HN 0.902 nan 8.380 nan 0.000 0.561 160 E N 0.037 120.209 120.200 -0.047 0.000 2.447 160 E HA 0.207 4.557 4.350 0.001 0.000 0.279 160 E C 0.431 176.976 176.600 -0.090 0.000 1.053 160 E CA -0.739 55.629 56.400 -0.054 0.000 0.840 160 E CB 0.531 30.205 29.700 -0.043 0.000 1.409 160 E HN 0.217 nan 8.360 nan 0.000 0.461 161 S N 0.393 116.053 115.700 -0.067 0.000 2.374 161 S HA -0.286 4.185 4.470 0.001 0.000 0.227 161 S C 2.067 176.608 174.600 -0.098 0.000 1.037 161 S CA 1.507 59.668 58.200 -0.065 0.000 1.024 161 S CB -0.800 62.376 63.200 -0.041 0.000 0.861 161 S HN 0.630 nan 8.310 nan 0.000 0.456 162 A N 1.817 124.562 122.820 -0.124 0.000 1.940 162 A HA 0.359 4.680 4.320 0.001 0.000 0.219 162 A C 1.250 178.674 177.584 -0.267 0.000 1.176 162 A CA 1.770 53.703 52.037 -0.174 0.000 0.631 162 A CB -0.807 18.081 19.000 -0.186 0.000 0.814 162 A HN 1.045 nan 8.150 nan 0.000 0.446 163 K N -0.440 119.765 120.400 -0.324 0.000 2.569 163 K HA 0.657 4.977 4.320 0.001 0.000 0.259 163 K C -0.962 175.555 176.600 -0.138 0.000 0.932 163 K CA -0.641 55.394 56.287 -0.421 0.000 0.833 163 K CB 0.884 32.586 32.500 -1.332 0.000 1.340 163 K HN 0.514 nan 8.250 nan 0.000 0.429 164 R N 1.435 121.878 120.500 -0.095 0.000 2.575 164 R HA 0.664 5.005 4.340 0.001 0.000 0.293 164 R C -1.597 174.627 176.300 -0.127 0.000 0.983 164 R CA -0.987 54.891 56.100 -0.371 0.000 0.887 164 R CB 2.183 31.656 30.300 -1.378 0.000 1.184 164 R HN 0.749 nan 8.270 nan 0.000 0.445 165 D N 1.674 122.105 120.400 0.052 0.000 2.896 165 D HA 0.260 4.900 4.640 0.001 0.000 0.241 165 D C -1.827 174.686 176.300 0.355 0.000 1.188 165 D CA -0.489 53.606 54.000 0.159 0.000 0.879 165 D CB 1.498 42.097 40.800 -0.335 0.000 1.553 165 D HN 0.485 nan 8.370 nan 0.000 0.515 166 Y N 2.720 123.178 120.300 0.264 0.000 2.354 166 Y HA 0.407 4.957 4.550 0.001 0.000 0.330 166 Y C -1.750 174.178 175.900 0.047 0.000 1.011 166 Y CA -0.648 57.521 58.100 0.115 0.000 1.099 166 Y CB 1.368 39.819 38.460 -0.015 0.000 1.179 166 Y HN 0.241 nan 8.280 nan 0.000 0.442 167 D N 5.264 125.296 120.400 -0.614 0.000 2.787 167 D HA 0.461 5.101 4.640 0.001 0.000 0.246 167 D C -1.943 174.016 176.300 -0.567 0.000 1.150 167 D CA -0.260 53.494 54.000 -0.410 0.000 0.864 167 D CB 2.623 43.301 40.800 -0.203 0.000 1.481 167 D HN 0.490 nan 8.370 nan 0.000 0.509 168 V N 3.634 123.358 119.914 -0.317 0.000 2.623 168 V HA 0.467 4.588 4.120 0.001 0.000 0.304 168 V C -1.373 174.745 176.094 0.040 0.000 1.054 168 V CA -0.246 61.945 62.300 -0.183 0.000 0.882 168 V CB 1.876 33.595 31.823 -0.173 0.000 1.002 168 V HN 0.611 nan 8.190 nan 0.000 0.424 169 Q N 3.786 123.609 119.800 0.037 0.000 2.484 169 Q HA 0.923 5.264 4.340 0.001 0.000 0.285 169 Q C -0.443 175.622 176.000 0.109 0.000 1.097 169 Q CA -0.621 55.249 55.803 0.112 0.000 0.802 169 Q CB 2.648 31.423 28.738 0.061 0.000 1.444 169 Q HN 1.219 nan 8.270 nan 0.000 0.429 170 G N 0.745 109.642 108.800 0.162 0.000 2.368 170 G HA2 0.223 4.183 3.960 0.001 0.000 0.301 170 G HA3 0.223 4.183 3.960 0.001 0.000 0.301 170 G C -0.671 174.368 174.900 0.233 0.000 1.640 170 G CA -0.387 44.799 45.100 0.143 0.000 0.941 170 G HN 0.652 nan 8.290 nan 0.000 0.695 171 N N -0.875 117.933 118.700 0.180 0.000 2.741 171 N HA 0.011 4.752 4.740 0.001 0.000 0.251 171 N C 1.703 177.356 175.510 0.239 0.000 1.112 171 N CA 3.234 56.421 53.050 0.228 0.000 0.750 171 N CB -0.968 37.698 38.487 0.299 0.000 1.119 171 N HN 2.681 nan 8.380 nan 0.000 0.561 172 G N -2.874 105.999 108.800 0.121 0.000 2.184 172 G HA2 -0.355 3.605 3.960 0.001 0.000 0.264 172 G HA3 -0.355 3.605 3.960 0.001 0.000 0.264 172 G C -0.021 174.807 174.900 -0.119 0.000 0.975 172 G CA 0.676 45.760 45.100 -0.028 0.000 0.642 172 G HN 0.512 nan 8.290 nan 0.000 0.536 173 Y N 0.189 120.551 120.300 0.103 0.000 2.403 173 Y HA 0.693 5.244 4.550 0.001 0.000 0.323 173 Y C 0.633 176.594 175.900 0.101 0.000 1.226 173 Y CA -0.767 57.393 58.100 0.101 0.000 1.235 173 Y CB 1.368 39.974 38.460 0.242 0.000 1.248 173 Y HN 0.202 nan 8.280 nan 0.000 0.489 174 E N 1.698 121.990 120.200 0.152 0.000 2.291 174 E HA 0.423 4.773 4.350 0.001 0.000 0.276 174 E C -2.194 174.414 176.600 0.014 0.000 0.896 174 E CA -0.532 55.945 56.400 0.129 0.000 0.774 174 E CB 0.929 30.650 29.700 0.034 0.000 1.227 174 E HN 0.442 nan 8.360 nan 0.000 0.413 175 F N 2.954 122.912 119.950 0.015 0.000 2.467 175 F HA 0.541 5.068 4.527 0.001 0.000 0.336 175 F C 0.236 176.037 175.800 0.001 0.000 1.123 175 F CA -0.695 57.315 58.000 0.016 0.000 0.964 175 F CB 1.814 40.829 39.000 0.025 0.000 1.136 175 F HN 0.299 nan 8.300 nan 0.000 0.447 176 R N 3.362 123.960 120.500 0.162 0.000 2.538 176 R HA 0.629 4.970 4.340 0.001 0.000 0.292 176 R C -2.133 174.274 176.300 0.179 0.000 1.008 176 R CA -0.942 55.234 56.100 0.126 0.000 0.896 176 R CB 1.634 31.976 30.300 0.071 0.000 1.187 176 R HN 0.672 nan 8.270 nan 0.000 0.440 177 L N 5.892 127.244 121.223 0.214 0.000 2.294 177 L HA 0.497 4.838 4.340 0.001 0.000 0.283 177 L C -1.758 175.325 176.870 0.355 0.000 1.015 177 L CA -0.578 54.407 54.840 0.242 0.000 0.831 177 L CB 1.326 43.410 42.059 0.041 0.000 1.217 177 L HN 0.596 nan 8.230 nan 0.000 0.420 178 L N 4.576 125.993 121.223 0.322 0.000 2.386 178 L HA 0.630 4.970 4.340 0.001 0.000 0.271 178 L C -1.078 175.938 176.870 0.245 0.000 0.993 178 L CA -0.041 54.965 54.840 0.276 0.000 0.819 178 L CB 1.862 44.026 42.059 0.176 0.000 1.294 178 L HN 0.768 nan 8.230 nan 0.000 0.414 179 Q N 4.702 124.608 119.800 0.176 0.000 2.275 179 Q HA 0.445 4.785 4.340 0.001 0.000 0.266 179 Q C -1.144 174.832 176.000 -0.041 0.000 1.002 179 Q CA -0.670 55.179 55.803 0.076 0.000 0.761 179 Q CB 1.478 30.293 28.738 0.129 0.000 1.255 179 Q HN 0.767 nan 8.270 nan 0.000 0.446 180 I N 2.790 123.265 120.570 -0.158 0.000 4.412 180 I HA 0.096 4.266 4.170 0.001 0.000 0.236 180 I C 1.328 177.355 176.117 -0.150 0.000 1.046 180 I CA 0.418 61.605 61.300 -0.189 0.000 1.677 180 I CB -0.795 37.080 38.000 -0.208 0.000 1.542 180 I HN 0.631 nan 8.210 nan 0.000 0.459 181 K N 0.457 120.748 120.400 -0.180 0.000 2.284 181 K HA 0.145 4.465 4.320 0.001 0.000 0.198 181 K C -0.285 176.406 176.600 0.152 0.000 1.048 181 K CA 0.695 56.989 56.287 0.011 0.000 0.987 181 K CB 0.350 32.928 32.500 0.130 0.000 0.800 181 K HN 0.321 nan 8.250 nan 0.000 0.486 182 F N -1.538 118.464 119.950 0.088 0.000 2.662 182 F HA 0.683 5.210 4.527 0.000 0.000 0.312 182 F C -1.378 174.540 175.800 0.197 0.000 1.113 182 F CA -1.900 56.173 58.000 0.122 0.000 0.951 182 F CB 0.931 39.995 39.000 0.107 0.000 1.344 182 F HN -0.310 nan 8.300 nan 0.000 0.462 183 A N 1.171 124.253 122.820 0.436 0.000 2.317 183 A HA 0.827 5.147 4.320 0.001 0.000 0.327 183 A C -0.390 177.586 177.584 0.652 0.000 1.178 183 A CA -0.116 52.223 52.037 0.504 0.000 0.817 183 A CB 0.677 20.083 19.000 0.677 0.000 1.189 183 A HN 1.150 nan 8.150 nan 0.000 0.489 184 T N -0.511 114.360 114.554 0.529 0.000 2.906 184 T HA 0.656 5.007 4.350 0.001 0.000 0.295 184 T C -0.909 174.058 174.700 0.445 0.000 1.075 184 T CA -0.669 61.700 62.100 0.449 0.000 1.005 184 T CB 1.299 70.361 68.868 0.323 0.000 1.136 184 T HN 1.057 nan 8.240 nan 0.000 0.498 185 L N 1.731 123.144 121.223 0.317 0.000 2.341 185 L HA 0.691 5.031 4.340 0.001 0.000 0.278 185 L C -1.113 175.839 176.870 0.137 0.000 1.005 185 L CA -0.456 54.535 54.840 0.252 0.000 0.818 185 L CB 1.408 43.610 42.059 0.239 0.000 1.259 185 L HN 0.775 nan 8.230 nan 0.000 0.418 186 N N 5.452 124.218 118.700 0.110 0.000 2.265 186 N HA 0.654 5.395 4.740 0.001 0.000 0.300 186 N C -1.459 174.023 175.510 -0.046 0.000 1.148 186 N CA -0.352 52.724 53.050 0.043 0.000 0.772 186 N CB 2.617 41.135 38.487 0.053 0.000 1.434 186 N HN 0.537 nan 8.380 nan 0.000 0.481 187 I N 0.668 121.157 120.570 -0.135 0.000 2.607 187 I HA 0.272 4.442 4.170 0.001 0.000 0.290 187 I C -0.616 175.352 176.117 -0.249 0.000 1.129 187 I CA -0.482 60.610 61.300 -0.346 0.000 1.042 187 I CB 2.421 40.078 38.000 -0.571 0.000 1.242 187 I HN 0.193 nan 8.210 nan 0.000 0.421 188 T N 3.523 117.933 114.554 -0.241 0.000 2.841 188 T HA 0.612 4.962 4.350 0.001 0.000 0.283 188 T C 0.214 174.806 174.700 -0.181 0.000 1.000 188 T CA -0.593 61.417 62.100 -0.151 0.000 0.977 188 T CB 1.973 70.790 68.868 -0.086 0.000 0.979 188 T HN 0.784 nan 8.240 nan 0.000 0.446 189 G N 0.841 109.540 108.800 -0.168 0.000 2.557 189 G HA2 0.503 4.464 3.960 0.001 0.000 0.302 189 G HA3 0.503 4.464 3.960 0.001 0.000 0.302 189 G C -0.403 174.226 174.900 -0.451 0.000 1.311 189 G CA -0.447 44.427 45.100 -0.376 0.000 1.030 189 G HN 0.631 nan 8.290 nan 0.000 0.509 190 D N -1.804 118.118 120.400 -0.797 0.000 2.384 190 D HA 0.100 4.740 4.640 0.001 0.000 0.244 190 D C 0.337 176.513 176.300 -0.208 0.000 1.251 190 D CA -0.465 53.236 54.000 -0.498 0.000 0.961 190 D CB 1.077 41.510 40.800 -0.612 0.000 1.116 190 D HN 0.323 nan 8.370 nan 0.000 0.484 191 c N 1.930 120.372 118.600 -0.263 0.000 2.585 191 c HA 0.509 5.079 4.570 0.001 0.000 0.406 191 c C -0.801 173.108 174.090 -0.302 0.000 1.312 191 c CA -0.352 55.895 56.329 -0.137 0.000 1.924 191 c CB -1.865 40.570 42.510 -0.125 0.000 2.578 191 c HN 0.319 nan 8.230 nan 0.000 0.580 192 F N 4.954 124.929 119.950 0.042 0.000 2.565 192 F HA 0.516 5.043 4.527 0.001 0.000 0.313 192 F C 0.132 175.971 175.800 0.065 0.000 1.091 192 F CA -0.811 57.232 58.000 0.072 0.000 0.915 192 F CB 1.069 40.145 39.000 0.125 0.000 1.208 192 F HN 0.374 nan 8.300 nan 0.000 0.453 193 L N 3.634 124.983 121.223 0.209 0.000 2.485 193 L HA 0.132 4.472 4.340 0.001 0.000 0.275 193 L C 0.036 177.006 176.870 0.166 0.000 1.207 193 L CA -0.271 54.647 54.840 0.130 0.000 0.855 193 L CB 0.138 42.252 42.059 0.092 0.000 1.114 193 L HN 0.448 nan 8.230 nan 0.000 0.485 194 L N 2.543 123.818 121.223 0.087 0.000 2.483 194 L HA -0.082 4.258 4.340 0.001 0.000 0.276 194 L C 1.398 178.325 176.870 0.094 0.000 1.213 194 L CA -0.054 54.841 54.840 0.093 0.000 0.843 194 L CB 0.247 42.310 42.059 0.007 0.000 1.107 194 L HN 0.664 nan 8.230 nan 0.000 0.487 195 Q N 2.518 122.380 119.800 0.103 0.000 2.197 195 Q HA -0.231 4.109 4.340 0.001 0.000 0.207 195 Q C 1.918 177.947 176.000 0.048 0.000 0.984 195 Q CA 2.280 58.125 55.803 0.071 0.000 0.869 195 Q CB -0.051 28.722 28.738 0.059 0.000 0.906 195 Q HN 0.648 nan 8.270 nan 0.000 0.426 196 K N -1.429 118.995 120.400 0.040 0.000 2.147 196 K HA -0.093 4.228 4.320 0.001 0.000 0.205 196 K C 1.715 178.328 176.600 0.022 0.000 1.049 196 K CA 1.579 57.880 56.287 0.025 0.000 0.936 196 K CB -0.341 32.169 32.500 0.016 0.000 0.722 196 K HN 0.093 nan 8.250 nan 0.000 0.446 197 V N 2.024 121.953 119.914 0.025 0.000 2.379 197 V HA -0.159 3.962 4.120 0.001 0.000 0.245 197 V C 2.333 178.444 176.094 0.028 0.000 1.044 197 V CA 1.293 63.606 62.300 0.022 0.000 1.036 197 V CB -0.511 31.324 31.823 0.019 0.000 0.664 197 V HN 0.269 nan 8.190 nan 0.000 0.453 198 L N -0.016 121.231 121.223 0.040 0.000 2.131 198 L HA -0.176 4.164 4.340 0.001 0.000 0.210 198 L C 2.047 178.936 176.870 0.031 0.000 1.092 198 L CA 1.297 56.162 54.840 0.041 0.000 0.759 198 L CB -0.660 41.432 42.059 0.055 0.000 0.903 198 L HN 0.332 nan 8.230 nan 0.000 0.435 199 D N -0.037 120.379 120.400 0.027 0.000 2.347 199 D HA 0.073 4.714 4.640 0.001 0.000 0.215 199 D C 0.819 177.129 176.300 0.016 0.000 0.976 199 D CA 0.513 54.525 54.000 0.021 0.000 0.884 199 D CB 0.035 40.846 40.800 0.019 0.000 0.915 199 D HN 0.221 nan 8.370 nan 0.000 0.526 200 L N 1.654 122.887 121.223 0.016 0.000 2.397 200 L HA 0.249 4.589 4.340 0.001 0.000 0.271 200 L C -1.975 174.902 176.870 0.012 0.000 1.148 200 L CA -1.807 53.040 54.840 0.012 0.000 0.825 200 L CB 0.217 42.282 42.059 0.010 0.000 1.117 200 L HN -0.262 nan 8.230 nan 0.000 0.456 201 P HA 0.102 nan 4.420 nan 0.000 0.271 201 P C -0.614 176.692 177.300 0.009 0.000 1.218 201 P CA -0.365 62.741 63.100 0.010 0.000 0.780 201 P CB 0.633 32.337 31.700 0.007 0.000 0.901 202 A N 2.226 125.052 122.820 0.010 0.000 2.445 202 A HA 0.458 4.779 4.320 0.001 0.000 0.242 202 A C 1.421 179.009 177.584 0.007 0.000 1.075 202 A CA 0.595 52.638 52.037 0.009 0.000 0.777 202 A CB -1.172 17.834 19.000 0.010 0.000 1.013 202 A HN 0.893 nan 8.150 nan 0.000 0.493 203 G N 0.277 109.080 108.800 0.005 0.000 2.141 203 G HA2 -0.163 3.797 3.960 0.001 0.000 0.242 203 G HA3 -0.163 3.797 3.960 0.001 0.000 0.242 203 G C 0.033 174.935 174.900 0.002 0.000 0.982 203 G CA 0.407 45.509 45.100 0.003 0.000 0.662 203 G HN 0.861 nan 8.290 nan 0.000 0.527 204 Q N -0.705 119.096 119.800 0.003 0.000 2.345 204 Q HA 0.632 4.972 4.340 0.001 0.000 0.268 204 Q C -0.374 175.627 176.000 0.001 0.000 1.054 204 Q CA -1.007 54.797 55.803 0.002 0.000 0.835 204 Q CB 2.497 31.237 28.738 0.003 0.000 1.339 204 Q HN 0.265 nan 8.270 nan 0.000 0.447 205 L N 3.693 124.915 121.223 -0.000 0.000 2.410 205 L HA 0.255 4.595 4.340 0.001 0.000 0.273 205 L C -2.210 174.659 176.870 -0.002 0.000 1.152 205 L CA -1.020 53.818 54.840 -0.002 0.000 0.855 205 L CB 0.401 42.458 42.059 -0.003 0.000 1.129 205 L HN 0.362 nan 8.230 nan 0.000 0.463 206 P HA 0.203 nan 4.420 nan 0.000 0.271 206 P C -2.332 174.965 177.300 -0.004 0.000 1.216 206 P CA -0.791 62.307 63.100 -0.003 0.000 0.771 206 P CB -0.214 31.483 31.700 -0.004 0.000 0.864 207 P HA 0.000 nan 4.420 nan 0.000 0.216 207 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 207 P CB 0.000 31.698 31.700 -0.003 0.000 0.726