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 2zfy_1_A DATA FIRST_RESID 45 DATA SEQUENCE NPLVSERLEL SVLYKEYAED DNIYQQKIKD LHKKYSYIRK TRPDGNCFYR DATA SEQUENCE AFGFSHLEAL LDDSKELQRF KAVSAKSKED LVSQGFTEFT IEDFHNTFMD DATA SEQUENCE LIEQVEKQTS VADLLASFND QSTSDYLVVY LRLLTSGYLQ RESKFFEHFI DATA SEQUENCE EGGRTVKEFC QQEVEPMCKE SDHIHIIALA QALSVSIQVE YMDXGEGGTT DATA SEQUENCE NPHIFPEGSE PKVYLLYRPG HYDILYK 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 45 N HA 0.000 nan 4.740 nan 0.000 0.220 45 N C 0.000 175.513 175.510 0.005 0.000 1.280 45 N CA 0.000 53.052 53.050 0.003 0.000 0.885 45 N CB 0.000 38.489 38.487 0.003 0.000 1.341 46 P HA 0.134 nan 4.420 nan 0.000 0.272 46 P C 1.317 178.621 177.300 0.006 0.000 1.230 46 P CA -0.458 62.642 63.100 -0.000 0.000 0.788 46 P CB 1.539 33.231 31.700 -0.013 0.000 0.949 47 L N 0.707 121.940 121.223 0.017 0.000 2.017 47 L HA -0.059 4.285 4.340 0.007 0.000 0.208 47 L C 0.862 177.743 176.870 0.018 0.000 1.073 47 L CA 1.356 56.218 54.840 0.037 0.000 0.745 47 L CB -0.256 41.844 42.059 0.068 0.000 0.894 47 L HN 0.153 nan 8.230 nan 0.000 0.432 48 V N -0.814 119.082 119.914 -0.030 0.000 2.525 48 V HA 0.238 4.362 4.120 0.007 0.000 0.299 48 V C 0.059 176.057 176.094 -0.161 0.000 1.034 48 V CA -0.795 61.417 62.300 -0.147 0.000 0.863 48 V CB 1.674 33.298 31.823 -0.333 0.000 0.999 48 V HN 0.266 nan 8.190 nan 0.000 0.423 49 S N 4.084 119.705 115.700 -0.131 0.000 2.634 49 S HA 0.439 4.913 4.470 0.007 0.000 0.261 49 S C 0.113 174.640 174.600 -0.122 0.000 1.271 49 S CA -0.533 57.612 58.200 -0.091 0.000 0.985 49 S CB 0.878 64.051 63.200 -0.044 0.000 0.968 49 S HN 0.650 nan 8.310 nan 0.000 0.568 50 E N 0.465 120.618 120.200 -0.078 0.000 2.416 50 E HA 0.119 4.473 4.350 0.007 0.000 0.254 50 E C 0.092 176.653 176.600 -0.066 0.000 1.241 50 E CA -0.203 56.151 56.400 -0.078 0.000 0.969 50 E CB 0.279 29.948 29.700 -0.053 0.000 0.999 50 E HN 0.580 nan 8.360 nan 0.000 0.481 51 R N 1.162 121.602 120.500 -0.099 0.000 2.370 51 R HA 0.161 4.505 4.340 0.007 0.000 0.309 51 R C -0.456 175.835 176.300 -0.014 0.000 1.059 51 R CA 0.050 56.085 56.100 -0.109 0.000 0.981 51 R CB -0.102 29.994 30.300 -0.340 0.000 0.972 51 R HN 0.263 nan 8.270 nan 0.000 0.437 52 L N 2.846 124.126 121.223 0.095 0.000 2.333 52 L HA 0.400 4.744 4.340 0.007 0.000 0.269 52 L C 0.113 177.121 176.870 0.230 0.000 1.010 52 L CA -1.246 53.673 54.840 0.132 0.000 0.818 52 L CB 1.698 43.804 42.059 0.079 0.000 1.306 52 L HN 0.448 nan 8.230 nan 0.000 0.430 53 E N 1.083 121.395 120.200 0.186 0.000 2.413 53 E HA -0.024 4.330 4.350 0.007 0.000 0.263 53 E C 0.730 177.365 176.600 0.059 0.000 1.015 53 E CA -0.085 56.386 56.400 0.117 0.000 0.916 53 E CB 0.976 30.745 29.700 0.116 0.000 0.947 53 E HN 0.417 nan 8.360 nan 0.000 0.440 54 L N 3.385 124.574 121.223 -0.057 0.000 2.129 54 L HA -0.266 4.078 4.340 0.007 0.000 0.212 54 L C 2.168 179.039 176.870 0.001 0.000 1.087 54 L CA 2.170 56.918 54.840 -0.153 0.000 0.757 54 L CB -0.724 40.989 42.059 -0.577 0.000 0.896 54 L HN 0.589 nan 8.230 nan 0.000 0.434 55 S N -1.666 114.164 115.700 0.218 0.000 2.469 55 S HA -0.151 4.323 4.470 0.007 0.000 0.238 55 S C 1.984 176.739 174.600 0.259 0.000 0.998 55 S CA 0.952 59.380 58.200 0.379 0.000 0.957 55 S CB -1.478 61.967 63.200 0.408 0.000 0.764 55 S HN 0.436 nan 8.310 nan 0.000 0.514 56 V N -0.078 119.915 119.914 0.131 0.000 2.720 56 V HA -0.044 4.080 4.120 0.007 0.000 0.256 56 V C 2.061 178.184 176.094 0.048 0.000 1.082 56 V CA 1.382 63.734 62.300 0.087 0.000 1.101 56 V CB -1.123 30.730 31.823 0.050 0.000 0.693 56 V HN 0.516 nan 8.190 nan 0.000 0.479 57 L N -1.344 119.871 121.223 -0.012 0.000 2.131 57 L HA -0.116 4.228 4.340 0.007 0.000 0.210 57 L C 2.661 179.538 176.870 0.011 0.000 1.092 57 L CA 1.763 56.567 54.840 -0.059 0.000 0.759 57 L CB -0.664 41.313 42.059 -0.136 0.000 0.903 57 L HN 0.306 nan 8.230 nan 0.000 0.435 58 Y N 0.334 120.709 120.300 0.124 0.000 2.241 58 Y HA -0.300 4.249 4.550 -0.001 0.000 0.286 58 Y C 2.720 178.680 175.900 0.101 0.000 1.166 58 Y CA 1.240 59.417 58.100 0.128 0.000 1.203 58 Y CB -0.748 37.761 38.460 0.082 0.000 0.977 58 Y HN 0.004 nan 8.280 nan 0.000 0.529 59 K N -0.001 120.504 120.400 0.174 0.000 2.362 59 K HA -0.093 4.231 4.320 0.007 0.000 0.200 59 K C 1.285 177.867 176.600 -0.030 0.000 1.046 59 K CA 1.223 57.551 56.287 0.069 0.000 0.952 59 K CB -0.407 32.115 32.500 0.036 0.000 0.753 59 K HN 0.606 nan 8.250 nan 0.000 0.466 60 E N -1.147 118.986 120.200 -0.112 0.000 2.479 60 E HA 0.101 4.455 4.350 0.007 0.000 0.193 60 E C -0.626 175.512 176.600 -0.769 0.000 1.049 60 E CA 0.103 56.248 56.400 -0.425 0.000 0.870 60 E CB 0.173 29.542 29.700 -0.551 0.000 0.944 60 E HN 0.475 nan 8.360 nan 0.000 0.492 61 Y N 0.126 120.373 120.300 -0.089 0.000 2.536 61 Y HA 0.482 5.042 4.550 0.017 0.000 0.347 61 Y C 0.301 176.201 175.900 -0.000 0.000 1.000 61 Y CA -1.263 56.793 58.100 -0.074 0.000 1.051 61 Y CB 1.244 39.661 38.460 -0.071 0.000 1.259 61 Y HN -0.153 nan 8.280 nan 0.000 0.468 62 A N 0.995 123.910 122.820 0.158 0.000 2.448 62 A HA 0.423 4.747 4.320 0.007 0.000 0.239 62 A C 1.408 179.071 177.584 0.130 0.000 1.080 62 A CA 0.371 52.474 52.037 0.110 0.000 0.779 62 A CB -0.275 18.782 19.000 0.095 0.000 1.026 62 A HN 1.026 nan 8.150 nan 0.000 0.499 63 E N -0.010 120.243 120.200 0.088 0.000 2.110 63 E HA -0.097 4.257 4.350 0.007 0.000 0.193 63 E C 1.563 178.210 176.600 0.077 0.000 0.988 63 E CA 2.273 58.719 56.400 0.076 0.000 0.804 63 E CB -1.443 28.284 29.700 0.045 0.000 0.745 63 E HN 1.063 nan 8.360 nan 0.000 0.458 64 D N 0.252 120.697 120.400 0.076 0.000 2.355 64 D HA -0.016 4.628 4.640 0.007 0.000 0.218 64 D C 1.047 177.402 176.300 0.091 0.000 1.004 64 D CA 0.459 54.501 54.000 0.070 0.000 0.880 64 D CB -0.190 40.644 40.800 0.058 0.000 0.911 64 D HN 0.323 nan 8.370 nan 0.000 0.528 65 D N 0.660 121.138 120.400 0.131 0.000 2.600 65 D HA 0.022 4.666 4.640 0.007 0.000 0.226 65 D C 0.776 177.152 176.300 0.126 0.000 1.119 65 D CA -0.279 53.819 54.000 0.164 0.000 1.051 65 D CB -0.335 40.627 40.800 0.270 0.000 1.106 65 D HN 0.194 nan 8.370 nan 0.000 0.491 66 N N 1.788 120.536 118.700 0.080 0.000 2.166 66 N HA -0.162 4.582 4.740 0.007 0.000 0.186 66 N C 1.742 177.267 175.510 0.026 0.000 1.019 66 N CA 0.481 53.563 53.050 0.054 0.000 0.856 66 N CB 0.234 38.742 38.487 0.035 0.000 0.993 66 N HN 0.410 nan 8.380 nan 0.000 0.426 67 I N 0.431 120.995 120.570 -0.011 0.000 2.252 67 I HA -0.222 3.952 4.170 0.007 0.000 0.245 67 I C 1.652 177.679 176.117 -0.151 0.000 1.102 67 I CA 1.064 62.309 61.300 -0.092 0.000 1.385 67 I CB -0.257 37.651 38.000 -0.153 0.000 1.064 67 I HN 0.009 nan 8.210 nan 0.000 0.414 68 Y N 0.719 120.913 120.300 -0.177 0.000 2.274 68 Y HA -0.261 4.296 4.550 0.013 0.000 0.290 68 Y C 2.578 178.304 175.900 -0.291 0.000 1.145 68 Y CA 1.631 59.496 58.100 -0.392 0.000 1.203 68 Y CB -0.585 37.340 38.460 -0.892 0.000 0.984 68 Y HN 0.316 nan 8.280 nan 0.000 0.533 69 Q N -0.491 119.335 119.800 0.043 0.000 2.119 69 Q HA -0.227 4.117 4.340 0.007 0.000 0.201 69 Q C 2.144 178.233 176.000 0.148 0.000 0.972 69 Q CA 1.566 57.482 55.803 0.188 0.000 0.847 69 Q CB -0.191 28.694 28.738 0.245 0.000 0.903 69 Q HN 0.581 nan 8.270 nan 0.000 0.433 70 Q N 0.540 120.376 119.800 0.060 0.000 2.119 70 Q HA -0.132 4.212 4.340 0.007 0.000 0.201 70 Q C 1.861 177.876 176.000 0.025 0.000 0.972 70 Q CA 1.067 56.894 55.803 0.040 0.000 0.847 70 Q CB 0.063 28.804 28.738 0.005 0.000 0.903 70 Q HN 0.249 nan 8.270 nan 0.000 0.433 71 K N 0.488 120.877 120.400 -0.020 0.000 2.057 71 K HA -0.101 4.223 4.320 0.007 0.000 0.206 71 K C 2.013 178.619 176.600 0.010 0.000 1.050 71 K CA 1.087 57.363 56.287 -0.017 0.000 0.935 71 K CB -0.096 32.364 32.500 -0.067 0.000 0.715 71 K HN 0.176 nan 8.250 nan 0.000 0.439 72 I N 1.019 121.567 120.570 -0.037 0.000 2.226 72 I HA -0.326 3.848 4.170 0.007 0.000 0.245 72 I C 2.627 178.836 176.117 0.153 0.000 1.100 72 I CA 1.166 62.422 61.300 -0.073 0.000 1.374 72 I CB -0.302 37.411 38.000 -0.477 0.000 1.057 72 I HN 0.029 nan 8.210 nan 0.000 0.413 73 K N 0.368 120.868 120.400 0.165 0.000 2.057 73 K HA -0.218 4.106 4.320 0.007 0.000 0.207 73 K C 1.731 178.430 176.600 0.165 0.000 1.049 73 K CA 1.910 58.302 56.287 0.175 0.000 0.931 73 K CB -0.631 31.941 32.500 0.121 0.000 0.714 73 K HN 0.429 nan 8.250 nan 0.000 0.440 74 D N -0.184 120.286 120.400 0.116 0.000 2.144 74 D HA -0.093 4.551 4.640 0.007 0.000 0.200 74 D C 1.881 178.256 176.300 0.124 0.000 0.978 74 D CA 1.177 55.234 54.000 0.096 0.000 0.833 74 D CB -0.024 40.815 40.800 0.064 0.000 0.961 74 D HN 0.147 nan 8.370 nan 0.000 0.470 75 L N 0.798 122.108 121.223 0.146 0.000 2.131 75 L HA -0.163 4.182 4.340 0.007 0.000 0.210 75 L C 1.833 178.791 176.870 0.146 0.000 1.092 75 L CA 1.714 56.652 54.840 0.163 0.000 0.759 75 L CB -0.705 41.410 42.059 0.094 0.000 0.903 75 L HN 0.067 nan 8.230 nan 0.000 0.435 76 H N -0.756 118.352 119.070 0.064 0.000 2.489 76 H HA -0.104 4.454 4.556 0.002 0.000 0.293 76 H C 1.937 177.270 175.328 0.009 0.000 1.066 76 H CA 1.269 57.341 56.048 0.039 0.000 1.305 76 H CB -0.023 29.762 29.762 0.039 0.000 1.386 76 H HN 0.330 nan 8.280 nan 0.000 0.551 77 K N -0.177 120.292 120.400 0.114 0.000 2.365 77 K HA -0.054 4.270 4.320 0.007 0.000 0.199 77 K C 1.727 178.295 176.600 -0.052 0.000 1.045 77 K CA 0.848 57.154 56.287 0.032 0.000 0.962 77 K CB 0.360 32.877 32.500 0.028 0.000 0.759 77 K HN 0.177 nan 8.250 nan 0.000 0.469 78 K N -0.785 119.554 120.400 -0.103 0.000 2.474 78 K HA 0.118 4.442 4.320 0.007 0.000 0.202 78 K C -0.630 175.577 176.600 -0.656 0.000 1.248 78 K CA 0.052 56.117 56.287 -0.369 0.000 0.946 78 K CB 0.701 32.958 32.500 -0.405 0.000 1.102 78 K HN -0.100 nan 8.250 nan 0.000 0.541 79 Y N -1.079 119.165 120.300 -0.094 0.000 2.576 79 Y HA 0.297 4.849 4.550 0.002 0.000 0.346 79 Y C 0.736 176.536 175.900 -0.167 0.000 1.018 79 Y CA -0.857 57.173 58.100 -0.117 0.000 1.050 79 Y CB 2.490 40.884 38.460 -0.110 0.000 1.280 79 Y HN -0.224 nan 8.280 nan 0.000 0.474 80 S N -0.479 115.228 115.700 0.011 0.000 2.599 80 S HA 0.255 4.729 4.470 0.007 0.000 0.236 80 S C -0.959 173.286 174.600 -0.592 0.000 1.077 80 S CA 0.233 58.242 58.200 -0.318 0.000 0.906 80 S CB 0.369 63.354 63.200 -0.359 0.000 0.804 80 S HN 0.537 nan 8.310 nan 0.000 0.497 81 Y N -0.202 120.172 120.300 0.123 0.000 2.638 81 Y HA 0.716 5.272 4.550 0.011 0.000 0.339 81 Y C -0.654 175.361 175.900 0.191 0.000 1.084 81 Y CA -1.206 56.966 58.100 0.120 0.000 1.068 81 Y CB 1.301 39.810 38.460 0.082 0.000 1.294 81 Y HN 0.003 nan 8.280 nan 0.000 0.480 82 I N 0.825 121.598 120.570 0.339 0.000 2.802 82 I HA 0.577 4.751 4.170 0.007 0.000 0.298 82 I C -1.523 174.731 176.117 0.228 0.000 1.176 82 I CA -0.912 60.517 61.300 0.216 0.000 1.025 82 I CB 2.138 40.168 38.000 0.050 0.000 1.243 82 I HN 0.699 nan 8.210 nan 0.000 0.424 83 R N 6.106 126.729 120.500 0.204 0.000 2.439 83 R HA 0.473 4.817 4.340 0.007 0.000 0.310 83 R C -1.161 175.159 176.300 0.034 0.000 0.955 83 R CA -0.717 55.452 56.100 0.115 0.000 0.853 83 R CB 1.517 31.919 30.300 0.169 0.000 1.171 83 R HN 0.576 nan 8.270 nan 0.000 0.449 84 K N 1.761 122.166 120.400 0.008 0.000 2.185 84 K HA 0.194 4.518 4.320 0.007 0.000 0.271 84 K C -0.109 176.494 176.600 0.006 0.000 1.013 84 K CA -0.245 56.049 56.287 0.012 0.000 0.943 84 K CB 1.404 33.909 32.500 0.008 0.000 0.998 84 K HN 0.604 nan 8.250 nan 0.000 0.468 85 T N -0.948 113.633 114.554 0.044 0.000 2.925 85 T HA 0.277 4.631 4.350 0.007 0.000 0.285 85 T C 0.034 174.769 174.700 0.058 0.000 1.021 85 T CA -1.105 61.022 62.100 0.044 0.000 1.042 85 T CB 1.411 70.322 68.868 0.071 0.000 1.037 85 T HN 0.566 nan 8.240 nan 0.000 0.481 86 R N 2.506 123.031 120.500 0.040 0.000 2.538 86 R HA 0.103 4.447 4.340 0.007 0.000 0.282 86 R C -2.088 174.217 176.300 0.009 0.000 1.009 86 R CA -1.159 54.958 56.100 0.028 0.000 1.063 86 R CB 0.054 30.368 30.300 0.023 0.000 0.945 86 R HN 0.455 nan 8.270 nan 0.000 0.414 87 P HA 0.092 nan 4.420 nan 0.000 0.238 87 P C -1.192 176.043 177.300 -0.110 0.000 1.794 87 P CA -0.119 62.878 63.100 -0.171 0.000 1.088 87 P CB 0.367 31.841 31.700 -0.376 0.000 1.923 88 D N 0.639 121.013 120.400 -0.043 0.000 2.469 88 D HA 0.150 4.794 4.640 0.007 0.000 0.215 88 D C 1.336 177.638 176.300 0.003 0.000 1.154 88 D CA -0.320 53.670 54.000 -0.016 0.000 0.832 88 D CB -0.273 40.533 40.800 0.009 0.000 1.008 88 D HN 0.346 nan 8.370 nan 0.000 0.506 89 G N 0.993 109.798 108.800 0.007 0.000 2.176 89 G HA2 -0.292 3.672 3.960 0.007 0.000 0.253 89 G HA3 -0.292 3.672 3.960 0.007 0.000 0.253 89 G C 0.666 175.616 174.900 0.084 0.000 0.979 89 G CA 0.164 45.287 45.100 0.037 0.000 0.641 89 G HN 0.381 nan 8.290 nan 0.000 0.530 90 N N -0.313 118.446 118.700 0.099 0.000 2.204 90 N HA 0.142 4.886 4.740 0.007 0.000 0.219 90 N C 1.677 177.277 175.510 0.150 0.000 1.151 90 N CA 0.592 53.737 53.050 0.160 0.000 0.867 90 N CB 0.019 38.586 38.487 0.134 0.000 1.043 90 N HN 0.430 nan 8.380 nan 0.000 0.516 91 C N 0.335 119.715 119.300 0.133 0.000 2.432 91 C HA -0.095 4.369 4.460 0.007 0.000 0.277 91 C C 2.466 177.496 174.990 0.067 0.000 1.249 91 C CA 0.305 59.416 59.018 0.155 0.000 1.725 91 C CB -1.314 26.581 27.740 0.259 0.000 2.028 91 C HN 0.442 nan 8.230 nan 0.000 0.477 92 F N 1.057 120.811 119.950 -0.326 0.000 2.069 92 F HA -0.202 4.328 4.527 0.006 0.000 0.298 92 F C 2.250 177.820 175.800 -0.384 0.000 1.113 92 F CA 1.707 59.229 58.000 -0.798 0.000 1.214 92 F CB -0.940 37.140 39.000 -1.533 0.000 0.978 92 F HN 0.260 nan 8.300 nan 0.000 0.474 93 Y N 0.368 120.456 120.300 -0.353 0.000 2.128 93 Y HA -0.192 4.363 4.550 0.009 0.000 0.284 93 Y C 2.880 178.722 175.900 -0.098 0.000 1.154 93 Y CA 2.002 59.921 58.100 -0.301 0.000 1.149 93 Y CB -1.112 37.300 38.460 -0.080 0.000 0.976 93 Y HN 0.045 nan 8.280 nan 0.000 0.505 94 R N -0.075 120.516 120.500 0.152 0.000 2.081 94 R HA -0.141 4.203 4.340 0.007 0.000 0.235 94 R C 2.374 178.769 176.300 0.159 0.000 1.131 94 R CA 1.138 57.375 56.100 0.228 0.000 0.960 94 R CB -0.391 30.036 30.300 0.212 0.000 0.856 94 R HN 0.349 nan 8.270 nan 0.000 0.436 95 A N 0.330 123.174 122.820 0.039 0.000 1.873 95 A HA -0.180 4.144 4.320 0.007 0.000 0.215 95 A C 1.928 179.486 177.584 -0.044 0.000 1.186 95 A CA 1.148 53.195 52.037 0.017 0.000 0.616 95 A CB -0.741 18.291 19.000 0.054 0.000 0.823 95 A HN 0.489 nan 8.150 nan 0.000 0.442 96 F N 1.384 121.157 119.950 -0.294 0.000 2.095 96 F HA -0.053 4.478 4.527 0.005 0.000 0.298 96 F C 2.243 177.993 175.800 -0.082 0.000 1.104 96 F CA 1.624 59.437 58.000 -0.312 0.000 1.232 96 F CB -0.817 37.754 39.000 -0.715 0.000 0.987 96 F HN 0.179 nan 8.300 nan 0.000 0.475 97 G N -0.364 108.345 108.800 -0.151 0.000 2.421 97 G HA2 -0.330 3.634 3.960 0.007 0.000 0.216 97 G HA3 -0.330 3.634 3.960 0.007 0.000 0.216 97 G C 1.689 176.505 174.900 -0.141 0.000 1.171 97 G CA 0.875 45.986 45.100 0.017 0.000 0.775 97 G HN 0.468 nan 8.290 nan 0.000 0.543 98 F N 1.591 121.248 119.950 -0.488 0.000 2.102 98 F HA -0.045 4.486 4.527 0.006 0.000 0.298 98 F C 2.976 178.466 175.800 -0.517 0.000 1.105 98 F CA 1.843 59.256 58.000 -0.978 0.000 1.239 98 F CB -0.416 37.953 39.000 -1.051 0.000 0.991 98 F HN 0.194 nan 8.300 nan 0.000 0.474 99 S N -1.126 114.413 115.700 -0.269 0.000 2.370 99 S HA -0.309 4.165 4.470 0.007 0.000 0.226 99 S C 2.112 176.479 174.600 -0.388 0.000 1.033 99 S CA 1.794 59.842 58.200 -0.253 0.000 1.011 99 S CB -0.701 62.409 63.200 -0.150 0.000 0.852 99 S HN 0.690 nan 8.310 nan 0.000 0.457 100 H N 0.874 119.546 119.070 -0.663 0.000 2.333 100 H HA 0.172 4.732 4.556 0.006 0.000 0.302 100 H C 1.978 176.947 175.328 -0.599 0.000 1.075 100 H CA 1.882 57.513 56.048 -0.695 0.000 1.348 100 H CB -0.467 28.636 29.762 -1.099 0.000 1.393 100 H HN 0.330 nan 8.280 nan 0.000 0.509 101 L N 0.190 121.054 121.223 -0.598 0.000 2.046 101 L HA -0.164 4.180 4.340 0.007 0.000 0.208 101 L C 2.580 179.140 176.870 -0.516 0.000 1.077 101 L CA 1.824 56.362 54.840 -0.503 0.000 0.747 101 L CB -0.460 41.447 42.059 -0.252 0.000 0.896 101 L HN 0.476 nan 8.230 nan 0.000 0.432 102 E N 0.470 120.281 120.200 -0.648 0.000 2.085 102 E HA -0.265 4.089 4.350 0.007 0.000 0.194 102 E C 2.184 178.582 176.600 -0.337 0.000 0.994 102 E CA 1.294 57.369 56.400 -0.542 0.000 0.801 102 E CB -0.014 29.292 29.700 -0.658 0.000 0.743 102 E HN 0.459 nan 8.360 nan 0.000 0.453 103 A N 0.941 123.556 122.820 -0.343 0.000 1.972 103 A HA -0.120 4.204 4.320 0.007 0.000 0.219 103 A C 2.157 179.572 177.584 -0.281 0.000 1.169 103 A CA 1.005 52.891 52.037 -0.253 0.000 0.635 103 A CB -0.531 18.329 19.000 -0.234 0.000 0.810 103 A HN 0.333 nan 8.150 nan 0.000 0.446 104 L N -0.584 120.394 121.223 -0.408 0.000 2.376 104 L HA -0.064 4.280 4.340 0.007 0.000 0.219 104 L C 2.089 178.836 176.870 -0.205 0.000 1.133 104 L CA 0.266 54.904 54.840 -0.336 0.000 0.816 104 L CB -0.443 41.358 42.059 -0.431 0.000 0.933 104 L HN 0.359 nan 8.230 nan 0.000 0.449 105 L N -0.351 120.755 121.223 -0.194 0.000 2.261 105 L HA -0.217 4.127 4.340 0.007 0.000 0.216 105 L C 1.303 178.116 176.870 -0.094 0.000 1.114 105 L CA 1.007 55.769 54.840 -0.131 0.000 0.777 105 L CB -0.328 41.654 42.059 -0.128 0.000 0.910 105 L HN 0.320 nan 8.230 nan 0.000 0.440 106 D N -1.514 118.828 120.400 -0.096 0.000 2.395 106 D HA 0.053 4.697 4.640 0.007 0.000 0.213 106 D C 0.028 176.298 176.300 -0.051 0.000 1.110 106 D CA 0.387 54.351 54.000 -0.060 0.000 0.835 106 D CB 0.610 41.383 40.800 -0.044 0.000 0.965 106 D HN 0.104 nan 8.370 nan 0.000 0.505 107 D N 0.286 120.646 120.400 -0.067 0.000 2.429 107 D HA 0.018 4.662 4.640 0.007 0.000 0.255 107 D C 1.045 177.320 176.300 -0.042 0.000 1.257 107 D CA -0.145 53.828 54.000 -0.046 0.000 0.890 107 D CB 1.069 41.840 40.800 -0.048 0.000 1.267 107 D HN -0.249 nan 8.370 nan 0.000 0.521 108 S N 3.015 118.698 115.700 -0.027 0.000 2.374 108 S HA -0.227 4.247 4.470 0.007 0.000 0.227 108 S C 1.774 176.374 174.600 -0.001 0.000 1.037 108 S CA 1.703 59.893 58.200 -0.018 0.000 1.024 108 S CB 0.075 63.268 63.200 -0.013 0.000 0.861 108 S HN 0.511 nan 8.310 nan 0.000 0.456 109 K N 0.439 120.844 120.400 0.007 0.000 2.009 109 K HA -0.184 4.140 4.320 0.007 0.000 0.210 109 K C 2.231 178.855 176.600 0.040 0.000 1.049 109 K CA 1.913 58.214 56.287 0.023 0.000 0.929 109 K CB -0.378 32.136 32.500 0.024 0.000 0.714 109 K HN 0.449 nan 8.250 nan 0.000 0.440 110 E N 0.585 120.805 120.200 0.033 0.000 2.150 110 E HA -0.183 4.171 4.350 0.007 0.000 0.193 110 E C 1.901 178.548 176.600 0.079 0.000 0.985 110 E CA 0.837 57.273 56.400 0.060 0.000 0.814 110 E CB -0.182 29.536 29.700 0.029 0.000 0.752 110 E HN 0.306 nan 8.360 nan 0.000 0.466 111 L N 0.488 121.723 121.223 0.021 0.000 2.046 111 L HA -0.184 4.160 4.340 0.007 0.000 0.208 111 L C 2.020 178.951 176.870 0.101 0.000 1.077 111 L CA 1.793 56.655 54.840 0.037 0.000 0.747 111 L CB -0.528 41.516 42.059 -0.025 0.000 0.896 111 L HN 0.139 nan 8.230 nan 0.000 0.432 112 Q N -0.331 119.508 119.800 0.065 0.000 2.124 112 Q HA -0.218 4.126 4.340 0.007 0.000 0.202 112 Q C 2.436 178.486 176.000 0.084 0.000 0.977 112 Q CA 1.626 57.464 55.803 0.058 0.000 0.850 112 Q CB -0.425 28.335 28.738 0.036 0.000 0.901 112 Q HN 0.559 nan 8.270 nan 0.000 0.429 113 R N -0.419 120.149 120.500 0.114 0.000 2.073 113 R HA -0.136 4.208 4.340 0.007 0.000 0.234 113 R C 2.152 178.556 176.300 0.173 0.000 1.134 113 R CA 1.137 57.315 56.100 0.130 0.000 0.952 113 R CB -0.324 30.063 30.300 0.145 0.000 0.850 113 R HN 0.174 nan 8.270 nan 0.000 0.433 114 F N 1.790 121.785 119.950 0.076 0.000 2.134 114 F HA -0.177 4.354 4.527 0.007 0.000 0.299 114 F C 2.303 178.137 175.800 0.056 0.000 1.097 114 F CA 1.894 59.961 58.000 0.112 0.000 1.264 114 F CB -0.216 38.868 39.000 0.140 0.000 1.001 114 F HN -0.059 nan 8.300 nan 0.000 0.479 115 K N 0.266 120.698 120.400 0.054 0.000 2.032 115 K HA -0.183 4.142 4.320 0.007 0.000 0.209 115 K C 2.233 178.785 176.600 -0.080 0.000 1.048 115 K CA 1.373 57.617 56.287 -0.072 0.000 0.927 115 K CB -0.481 32.011 32.500 -0.013 0.000 0.712 115 K HN 0.291 nan 8.250 nan 0.000 0.441 116 A N 0.750 123.559 122.820 -0.018 0.000 1.877 116 A HA -0.121 4.203 4.320 0.007 0.000 0.216 116 A C 2.275 179.857 177.584 -0.004 0.000 1.186 116 A CA 1.787 53.824 52.037 -0.000 0.000 0.620 116 A CB -0.745 18.268 19.000 0.023 0.000 0.822 116 A HN 0.192 nan 8.150 nan 0.000 0.443 117 V N -0.180 119.722 119.914 -0.020 0.000 2.343 117 V HA -0.219 3.905 4.120 0.007 0.000 0.247 117 V C 2.805 178.892 176.094 -0.012 0.000 1.051 117 V CA 2.363 64.655 62.300 -0.013 0.000 1.036 117 V CB -0.759 31.055 31.823 -0.014 0.000 0.654 117 V HN 0.563 nan 8.190 nan 0.000 0.451 118 S N -0.044 115.591 115.700 -0.109 0.000 2.368 118 S HA -0.119 4.355 4.470 0.007 0.000 0.224 118 S C 2.236 176.956 174.600 0.199 0.000 1.029 118 S CA 1.290 59.501 58.200 0.018 0.000 0.988 118 S CB -0.466 62.523 63.200 -0.352 0.000 0.838 118 S HN 0.643 nan 8.310 nan 0.000 0.462 119 A N 1.861 124.732 122.820 0.086 0.000 1.865 119 A HA -0.191 4.133 4.320 0.007 0.000 0.217 119 A C 2.089 179.760 177.584 0.145 0.000 1.191 119 A CA 2.254 54.386 52.037 0.158 0.000 0.623 119 A CB -0.957 18.077 19.000 0.057 0.000 0.826 119 A HN 0.412 nan 8.150 nan 0.000 0.444 120 K N 0.473 120.920 120.400 0.079 0.000 2.147 120 K HA -0.123 4.201 4.320 0.007 0.000 0.205 120 K C 2.460 179.084 176.600 0.040 0.000 1.049 120 K CA 1.925 58.240 56.287 0.046 0.000 0.936 120 K CB -1.041 31.483 32.500 0.039 0.000 0.722 120 K HN 0.944 nan 8.250 nan 0.000 0.446 121 S N 0.342 116.096 115.700 0.090 0.000 2.387 121 S HA -0.254 4.220 4.470 0.007 0.000 0.230 121 S C 2.173 176.792 174.600 0.031 0.000 1.035 121 S CA 1.947 60.204 58.200 0.095 0.000 1.014 121 S CB -0.526 62.801 63.200 0.213 0.000 0.836 121 S HN 0.690 nan 8.310 nan 0.000 0.466 122 K N 1.866 122.201 120.400 -0.107 0.000 1.985 122 K HA -0.210 4.114 4.320 0.007 0.000 0.210 122 K C 2.452 178.985 176.600 -0.111 0.000 1.047 122 K CA 1.775 57.910 56.287 -0.252 0.000 0.932 122 K CB -0.406 31.597 32.500 -0.827 0.000 0.716 122 K HN 0.781 nan 8.250 nan 0.000 0.439 123 E N 0.373 120.519 120.200 -0.089 0.000 2.118 123 E HA -0.267 4.087 4.350 0.007 0.000 0.195 123 E C 1.736 178.334 176.600 -0.003 0.000 0.992 123 E CA 1.410 57.792 56.400 -0.030 0.000 0.804 123 E CB -0.370 29.321 29.700 -0.016 0.000 0.741 123 E HN 0.330 nan 8.360 nan 0.000 0.458 124 D N 1.339 121.737 120.400 -0.003 0.000 2.103 124 D HA -0.156 4.488 4.640 0.007 0.000 0.190 124 D C 2.163 178.473 176.300 0.017 0.000 0.997 124 D CA 1.205 55.211 54.000 0.011 0.000 0.833 124 D CB -0.155 40.650 40.800 0.009 0.000 0.961 124 D HN 0.224 nan 8.370 nan 0.000 0.447 125 L N 0.061 121.267 121.223 -0.029 0.000 2.046 125 L HA -0.153 4.191 4.340 0.007 0.000 0.208 125 L C 2.721 179.693 176.870 0.169 0.000 1.077 125 L CA 0.495 55.315 54.840 -0.034 0.000 0.747 125 L CB -0.378 41.486 42.059 -0.325 0.000 0.896 125 L HN -0.037 nan 8.230 nan 0.000 0.432 126 V N 0.017 119.989 119.914 0.097 0.000 2.332 126 V HA -0.300 3.824 4.120 0.007 0.000 0.248 126 V C 2.727 178.875 176.094 0.090 0.000 1.055 126 V CA 2.101 64.465 62.300 0.105 0.000 1.038 126 V CB -0.738 31.116 31.823 0.052 0.000 0.651 126 V HN 0.661 nan 8.190 nan 0.000 0.450 127 S N -0.334 115.406 115.700 0.067 0.000 2.419 127 S HA -0.292 4.182 4.470 0.007 0.000 0.233 127 S C 1.889 176.528 174.600 0.064 0.000 1.016 127 S CA 1.765 59.997 58.200 0.052 0.000 0.974 127 S CB -0.405 62.818 63.200 0.038 0.000 0.786 127 S HN 0.719 nan 8.310 nan 0.000 0.492 128 Q N 0.563 120.429 119.800 0.110 0.000 2.360 128 Q HA 0.290 4.634 4.340 0.007 0.000 0.202 128 Q C 1.095 177.147 176.000 0.086 0.000 0.915 128 Q CA 0.537 56.413 55.803 0.121 0.000 0.943 128 Q CB 0.006 28.859 28.738 0.192 0.000 1.064 128 Q HN 0.798 nan 8.270 nan 0.000 0.511 129 G N 0.158 109.007 108.800 0.082 0.000 2.205 129 G HA2 -0.194 3.770 3.960 0.007 0.000 0.180 129 G HA3 -0.194 3.770 3.960 0.007 0.000 0.180 129 G C -0.349 174.494 174.900 -0.095 0.000 1.004 129 G CA -0.505 44.572 45.100 -0.037 0.000 0.670 129 G HN 0.239 nan 8.290 nan 0.000 0.496 130 F N 2.903 122.841 119.950 -0.019 0.000 2.445 130 F HA 0.430 4.961 4.527 0.007 0.000 0.359 130 F C 1.354 177.153 175.800 -0.001 0.000 1.101 130 F CA 0.060 58.051 58.000 -0.016 0.000 1.177 130 F CB 1.024 40.009 39.000 -0.025 0.000 1.110 130 F HN -0.075 nan 8.300 nan 0.000 0.522 131 T N 3.267 117.896 114.554 0.124 0.000 2.831 131 T HA -0.075 4.279 4.350 0.007 0.000 0.291 131 T C 1.376 176.135 174.700 0.099 0.000 0.981 131 T CA 0.023 62.173 62.100 0.083 0.000 1.174 131 T CB 0.571 69.468 68.868 0.049 0.000 0.929 131 T HN 0.757 nan 8.240 nan 0.000 0.532 132 E N 2.686 122.927 120.200 0.069 0.000 2.058 132 E HA -0.175 4.179 4.350 0.007 0.000 0.194 132 E C 2.290 178.909 176.600 0.033 0.000 0.997 132 E CA 1.621 58.052 56.400 0.051 0.000 0.801 132 E CB -0.247 29.470 29.700 0.029 0.000 0.746 132 E HN 0.799 nan 8.360 nan 0.000 0.450 133 F N 0.565 120.526 119.950 0.019 0.000 2.202 133 F HA -0.179 4.352 4.527 0.007 0.000 0.301 133 F C 2.599 178.387 175.800 -0.020 0.000 1.082 133 F CA 1.906 59.904 58.000 -0.004 0.000 1.313 133 F CB -1.407 37.592 39.000 -0.003 0.000 1.024 133 F HN 0.120 nan 8.300 nan 0.000 0.495 134 T N -0.015 114.549 114.554 0.017 0.000 2.896 134 T HA 0.026 4.380 4.350 0.007 0.000 0.263 134 T C 1.962 176.679 174.700 0.029 0.000 1.050 134 T CA 1.879 64.000 62.100 0.034 0.000 1.140 134 T CB -0.466 68.460 68.868 0.097 0.000 0.877 134 T HN 0.773 nan 8.240 nan 0.000 0.457 135 I N -0.683 119.950 120.570 0.105 0.000 3.854 135 I HA 0.423 4.597 4.170 0.007 0.000 0.312 135 I C 2.426 178.616 176.117 0.121 0.000 1.273 135 I CA 0.678 62.124 61.300 0.243 0.000 1.298 135 I CB -0.646 37.539 38.000 0.309 0.000 1.071 135 I HN 0.112 nan 8.210 nan 0.000 0.428 136 E N 2.366 122.575 120.200 0.015 0.000 2.086 136 E HA -0.313 4.041 4.350 0.007 0.000 0.200 136 E C 1.667 178.242 176.600 -0.042 0.000 1.012 136 E CA 2.350 58.756 56.400 0.009 0.000 0.812 136 E CB -1.133 28.562 29.700 -0.009 0.000 0.743 136 E HN 0.671 nan 8.360 nan 0.000 0.453 137 D N -0.460 119.813 120.400 -0.211 0.000 2.117 137 D HA -0.069 4.575 4.640 0.007 0.000 0.197 137 D C 1.777 178.009 176.300 -0.115 0.000 0.987 137 D CA 1.261 55.144 54.000 -0.195 0.000 0.829 137 D CB -0.500 40.126 40.800 -0.290 0.000 0.961 137 D HN 0.512 nan 8.370 nan 0.000 0.460 138 F N 0.443 120.365 119.950 -0.046 0.000 2.134 138 F HA -0.114 4.418 4.527 0.007 0.000 0.299 138 F C 2.437 178.188 175.800 -0.082 0.000 1.097 138 F CA 0.825 58.782 58.000 -0.071 0.000 1.264 138 F CB -1.133 37.819 39.000 -0.079 0.000 1.001 138 F HN 0.200 nan 8.300 nan 0.000 0.479 139 H N 0.489 119.463 119.070 -0.161 0.000 2.387 139 H HA -0.128 4.432 4.556 0.007 0.000 0.299 139 H C 1.742 176.957 175.328 -0.189 0.000 1.090 139 H CA 1.503 57.224 56.048 -0.544 0.000 1.332 139 H CB -0.080 29.421 29.762 -0.435 0.000 1.386 139 H HN 0.131 nan 8.280 nan 0.000 0.516 140 N N -0.036 118.607 118.700 -0.096 0.000 2.120 140 N HA -0.112 4.632 4.740 0.007 0.000 0.188 140 N C 1.927 177.388 175.510 -0.082 0.000 1.024 140 N CA 1.664 54.653 53.050 -0.102 0.000 0.852 140 N CB -0.717 37.759 38.487 -0.018 0.000 1.003 140 N HN 0.341 nan 8.380 nan 0.000 0.424 141 T N 0.910 115.484 114.554 0.033 0.000 2.708 141 T HA -0.106 4.248 4.350 0.007 0.000 0.266 141 T C 1.607 176.343 174.700 0.060 0.000 1.037 141 T CA 0.674 62.816 62.100 0.070 0.000 1.146 141 T CB -0.419 68.575 68.868 0.211 0.000 0.865 141 T HN 0.150 nan 8.240 nan 0.000 0.435 142 F N 2.119 121.982 119.950 -0.144 0.000 2.095 142 F HA -0.124 4.407 4.527 0.006 0.000 0.298 142 F C 2.077 177.771 175.800 -0.177 0.000 1.104 142 F CA 1.216 59.126 58.000 -0.149 0.000 1.232 142 F CB -0.497 38.341 39.000 -0.269 0.000 0.987 142 F HN 0.024 nan 8.300 nan 0.000 0.475 143 M N 0.038 119.409 119.600 -0.382 0.000 2.159 143 M HA -0.177 4.307 4.480 0.007 0.000 0.263 143 M C 1.765 177.925 176.300 -0.234 0.000 1.063 143 M CA 1.338 56.390 55.300 -0.414 0.000 1.110 143 M CB -1.488 30.855 32.600 -0.428 0.000 1.374 143 M HN 0.095 nan 8.290 nan 0.000 0.411 144 D N 0.482 120.790 120.400 -0.153 0.000 2.144 144 D HA -0.071 4.573 4.640 0.007 0.000 0.199 144 D C 2.300 178.557 176.300 -0.071 0.000 0.984 144 D CA 0.983 54.928 54.000 -0.092 0.000 0.834 144 D CB -0.251 40.511 40.800 -0.063 0.000 0.955 144 D HN 0.323 nan 8.370 nan 0.000 0.465 145 L N 0.331 121.518 121.223 -0.060 0.000 2.056 145 L HA -0.107 4.237 4.340 0.007 0.000 0.207 145 L C 2.494 179.347 176.870 -0.029 0.000 1.078 145 L CA 0.652 55.487 54.840 -0.008 0.000 0.749 145 L CB -0.269 41.827 42.059 0.062 0.000 0.901 145 L HN 0.006 nan 8.230 nan 0.000 0.433 146 I N -0.262 120.238 120.570 -0.116 0.000 2.208 146 I HA -0.323 3.851 4.170 0.007 0.000 0.245 146 I C 2.642 178.714 176.117 -0.074 0.000 1.097 146 I CA 1.459 62.697 61.300 -0.104 0.000 1.363 146 I CB -0.314 37.564 38.000 -0.204 0.000 1.051 146 I HN 0.351 nan 8.210 nan 0.000 0.413 147 E N 0.752 120.901 120.200 -0.085 0.000 2.085 147 E HA -0.324 4.030 4.350 0.007 0.000 0.194 147 E C 2.226 178.801 176.600 -0.042 0.000 0.994 147 E CA 1.464 57.827 56.400 -0.061 0.000 0.801 147 E CB -0.071 29.591 29.700 -0.062 0.000 0.743 147 E HN 0.463 nan 8.360 nan 0.000 0.453 148 Q N 0.052 119.832 119.800 -0.034 0.000 2.112 148 Q HA -0.180 4.164 4.340 0.007 0.000 0.206 148 Q C 2.201 178.185 176.000 -0.027 0.000 0.987 148 Q CA 1.920 57.712 55.803 -0.019 0.000 0.858 148 Q CB 0.102 28.842 28.738 0.004 0.000 0.905 148 Q HN 0.245 nan 8.270 nan 0.000 0.420 149 V N 0.664 120.555 119.914 -0.039 0.000 2.427 149 V HA -0.220 3.904 4.120 0.007 0.000 0.248 149 V C 2.117 178.178 176.094 -0.056 0.000 1.051 149 V CA 2.037 64.299 62.300 -0.063 0.000 1.048 149 V CB -0.570 31.195 31.823 -0.096 0.000 0.666 149 V HN 0.436 nan 8.190 nan 0.000 0.456 150 E N 0.481 120.654 120.200 -0.045 0.000 2.110 150 E HA -0.185 4.169 4.350 0.007 0.000 0.193 150 E C 2.032 178.613 176.600 -0.032 0.000 0.988 150 E CA 1.173 57.551 56.400 -0.036 0.000 0.804 150 E CB 0.085 29.766 29.700 -0.032 0.000 0.745 150 E HN 0.450 nan 8.360 nan 0.000 0.458 151 K N 0.581 120.962 120.400 -0.031 0.000 2.551 151 K HA -0.018 4.306 4.320 0.007 0.000 0.192 151 K C 0.452 177.036 176.600 -0.026 0.000 1.027 151 K CA 0.481 56.753 56.287 -0.025 0.000 1.059 151 K CB -0.257 32.229 32.500 -0.022 0.000 0.831 151 K HN 0.338 nan 8.250 nan 0.000 0.508 152 Q N 0.727 120.507 119.800 -0.033 0.000 2.463 152 Q HA -0.188 4.156 4.340 0.007 0.000 0.299 152 Q C -0.175 175.806 176.000 -0.031 0.000 1.353 152 Q CA 0.936 56.718 55.803 -0.036 0.000 0.828 152 Q CB -1.984 26.736 28.738 -0.031 0.000 1.157 152 Q HN 0.552 nan 8.270 nan 0.000 0.436 153 T N 0.201 114.737 114.554 -0.030 0.000 2.937 153 T HA 0.187 4.541 4.350 0.007 0.000 0.316 153 T C 0.660 175.345 174.700 -0.025 0.000 1.079 153 T CA 0.661 62.749 62.100 -0.019 0.000 1.131 153 T CB 0.439 69.302 68.868 -0.008 0.000 1.000 153 T HN 0.567 nan 8.240 nan 0.000 0.549 154 S N 3.422 119.114 115.700 -0.013 0.000 2.589 154 S HA 0.096 4.570 4.470 0.007 0.000 0.265 154 S C 1.646 176.243 174.600 -0.005 0.000 1.342 154 S CA -0.570 57.622 58.200 -0.014 0.000 1.005 154 S CB 0.813 64.009 63.200 -0.007 0.000 0.909 154 S HN 0.553 nan 8.310 nan 0.000 0.555 155 V N 2.127 122.035 119.914 -0.010 0.000 2.407 155 V HA -0.166 3.958 4.120 0.007 0.000 0.248 155 V C 2.966 179.116 176.094 0.094 0.000 1.055 155 V CA 2.196 64.513 62.300 0.027 0.000 1.049 155 V CB -1.927 29.910 31.823 0.023 0.000 0.662 155 V HN 1.018 nan 8.190 nan 0.000 0.455 156 A N 0.038 122.888 122.820 0.050 0.000 1.908 156 A HA -0.257 4.067 4.320 0.007 0.000 0.218 156 A C 2.002 179.630 177.584 0.073 0.000 1.181 156 A CA 2.116 54.184 52.037 0.052 0.000 0.627 156 A CB -0.555 18.455 19.000 0.018 0.000 0.818 156 A HN 0.542 nan 8.150 nan 0.000 0.445 157 D N -0.681 119.757 120.400 0.063 0.000 2.149 157 D HA -0.068 4.576 4.640 0.007 0.000 0.201 157 D C 1.818 178.190 176.300 0.119 0.000 0.972 157 D CA 0.869 54.910 54.000 0.068 0.000 0.835 157 D CB -0.338 40.485 40.800 0.038 0.000 0.966 157 D HN 0.334 nan 8.370 nan 0.000 0.476 158 L N 0.680 121.988 121.223 0.141 0.000 2.046 158 L HA -0.110 4.234 4.340 0.007 0.000 0.208 158 L C 2.090 179.226 176.870 0.443 0.000 1.077 158 L CA 1.197 56.180 54.840 0.239 0.000 0.747 158 L CB -0.613 41.505 42.059 0.099 0.000 0.896 158 L HN -0.015 nan 8.230 nan 0.000 0.432 159 L N -0.267 121.197 121.223 0.402 0.000 2.046 159 L HA -0.118 4.226 4.340 0.007 0.000 0.208 159 L C 2.521 179.520 176.870 0.215 0.000 1.077 159 L CA 2.047 57.070 54.840 0.305 0.000 0.747 159 L CB -1.052 41.070 42.059 0.105 0.000 0.896 159 L HN 0.297 nan 8.230 nan 0.000 0.432 160 A N -1.558 121.357 122.820 0.158 0.000 1.908 160 A HA -0.215 4.109 4.320 0.007 0.000 0.218 160 A C 2.390 180.045 177.584 0.118 0.000 1.181 160 A CA 2.055 54.155 52.037 0.105 0.000 0.627 160 A CB -0.980 18.061 19.000 0.068 0.000 0.818 160 A HN 0.528 nan 8.150 nan 0.000 0.445 161 S N -0.897 114.897 115.700 0.157 0.000 2.370 161 S HA -0.141 4.333 4.470 0.007 0.000 0.226 161 S C 1.530 176.180 174.600 0.082 0.000 1.033 161 S CA 1.547 59.810 58.200 0.104 0.000 1.011 161 S CB -0.545 62.721 63.200 0.111 0.000 0.852 161 S HN 0.566 nan 8.310 nan 0.000 0.457 162 F N 1.876 121.892 119.950 0.109 0.000 2.502 162 F HA 0.080 4.612 4.527 0.008 0.000 0.298 162 F C 1.955 177.777 175.800 0.038 0.000 1.111 162 F CA 0.444 58.506 58.000 0.104 0.000 1.445 162 F CB -0.058 39.043 39.000 0.168 0.000 1.081 162 F HN 0.179 nan 8.300 nan 0.000 0.558 163 N N -0.122 118.674 118.700 0.160 0.000 2.280 163 N HA -0.039 4.705 4.740 0.007 0.000 0.192 163 N C -0.420 175.112 175.510 0.038 0.000 1.109 163 N CA 0.277 53.373 53.050 0.077 0.000 0.855 163 N CB -0.089 38.428 38.487 0.049 0.000 0.974 163 N HN 0.220 nan 8.380 nan 0.000 0.482 164 D N 0.512 120.925 120.400 0.021 0.000 2.313 164 D HA 0.050 4.694 4.640 0.007 0.000 0.239 164 D C 1.249 177.536 176.300 -0.022 0.000 1.142 164 D CA -0.290 53.704 54.000 -0.011 0.000 0.847 164 D CB 1.237 42.018 40.800 -0.032 0.000 1.082 164 D HN -0.151 nan 8.370 nan 0.000 0.480 165 Q N 2.240 122.034 119.800 -0.010 0.000 2.045 165 Q HA -0.196 4.148 4.340 0.007 0.000 0.206 165 Q C 1.579 177.576 176.000 -0.005 0.000 0.991 165 Q CA 1.996 57.801 55.803 0.003 0.000 0.851 165 Q CB -0.159 28.586 28.738 0.011 0.000 0.911 165 Q HN 0.519 nan 8.270 nan 0.000 0.418 166 S N -0.690 114.981 115.700 -0.048 0.000 2.359 166 S HA -0.167 4.307 4.470 0.007 0.000 0.224 166 S C 1.942 176.442 174.600 -0.167 0.000 1.035 166 S CA 1.583 59.710 58.200 -0.121 0.000 1.018 166 S CB -0.633 62.433 63.200 -0.223 0.000 0.876 166 S HN 0.552 nan 8.310 nan 0.000 0.448 167 T N 1.103 115.564 114.554 -0.154 0.000 2.674 167 T HA -0.091 4.263 4.350 0.007 0.000 0.265 167 T C 2.149 176.786 174.700 -0.105 0.000 1.039 167 T CA 1.549 63.565 62.100 -0.141 0.000 1.150 167 T CB -0.495 68.288 68.868 -0.141 0.000 0.864 167 T HN 0.358 nan 8.240 nan 0.000 0.427 168 S N 0.578 116.204 115.700 -0.123 0.000 2.356 168 S HA -0.150 4.324 4.470 0.007 0.000 0.223 168 S C 1.781 176.379 174.600 -0.002 0.000 1.032 168 S CA 1.299 59.412 58.200 -0.145 0.000 1.005 168 S CB -0.549 62.626 63.200 -0.043 0.000 0.867 168 S HN 0.379 nan 8.310 nan 0.000 0.449 169 D N -0.313 120.129 120.400 0.071 0.000 2.178 169 D HA -0.034 4.610 4.640 0.007 0.000 0.202 169 D C 1.539 177.953 176.300 0.189 0.000 0.974 169 D CA 0.851 54.921 54.000 0.117 0.000 0.841 169 D CB -0.356 40.524 40.800 0.133 0.000 0.953 169 D HN 0.428 nan 8.370 nan 0.000 0.478 170 Y N 0.914 121.240 120.300 0.044 0.000 2.181 170 Y HA -0.092 4.462 4.550 0.006 0.000 0.288 170 Y C 2.330 178.277 175.900 0.079 0.000 1.146 170 Y CA 0.291 58.486 58.100 0.158 0.000 1.164 170 Y CB -0.834 37.763 38.460 0.229 0.000 0.982 170 Y HN -0.022 nan 8.280 nan 0.000 0.515 171 L N -1.053 120.273 121.223 0.172 0.000 2.017 171 L HA -0.184 4.160 4.340 0.007 0.000 0.208 171 L C 2.175 179.048 176.870 0.005 0.000 1.073 171 L CA 1.295 56.194 54.840 0.099 0.000 0.745 171 L CB -0.637 41.455 42.059 0.054 0.000 0.894 171 L HN -0.020 nan 8.230 nan 0.000 0.432 172 V N -0.639 119.273 119.914 -0.004 0.000 2.295 172 V HA -0.288 3.836 4.120 0.007 0.000 0.246 172 V C 2.513 178.432 176.094 -0.291 0.000 1.049 172 V CA 1.774 64.022 62.300 -0.085 0.000 1.024 172 V CB -0.402 31.420 31.823 -0.001 0.000 0.648 172 V HN 0.380 nan 8.190 nan 0.000 0.447 173 V N -1.064 118.660 119.914 -0.316 0.000 2.282 173 V HA -0.335 3.789 4.120 0.007 0.000 0.249 173 V C 2.188 177.975 176.094 -0.513 0.000 1.057 173 V CA 2.603 64.570 62.300 -0.556 0.000 1.032 173 V CB -0.797 30.388 31.823 -1.064 0.000 0.645 173 V HN 0.626 nan 8.190 nan 0.000 0.447 174 Y N 0.162 120.193 120.300 -0.449 0.000 2.145 174 Y HA -0.199 4.355 4.550 0.007 0.000 0.286 174 Y C 2.279 177.907 175.900 -0.452 0.000 1.145 174 Y CA 1.559 59.438 58.100 -0.368 0.000 1.148 174 Y CB -0.274 38.028 38.460 -0.263 0.000 0.981 174 Y HN 0.119 nan 8.280 nan 0.000 0.507 175 L N -0.489 120.457 121.223 -0.462 0.000 2.042 175 L HA -0.285 4.059 4.340 0.007 0.000 0.210 175 L C 2.544 179.002 176.870 -0.687 0.000 1.076 175 L CA 1.626 56.172 54.840 -0.491 0.000 0.749 175 L CB -0.529 41.382 42.059 -0.247 0.000 0.893 175 L HN 0.174 nan 8.230 nan 0.000 0.432 176 R N -0.162 119.814 120.500 -0.874 0.000 2.096 176 R HA -0.135 4.209 4.340 0.007 0.000 0.235 176 R C 2.285 178.283 176.300 -0.503 0.000 1.127 176 R CA 1.119 56.756 56.100 -0.772 0.000 0.968 176 R CB -0.304 29.617 30.300 -0.632 0.000 0.861 176 R HN 0.349 nan 8.270 nan 0.000 0.440 177 L N 0.410 121.294 121.223 -0.565 0.000 2.056 177 L HA -0.162 4.182 4.340 0.007 0.000 0.207 177 L C 2.332 178.777 176.870 -0.710 0.000 1.078 177 L CA 1.059 55.538 54.840 -0.603 0.000 0.749 177 L CB -0.363 41.284 42.059 -0.686 0.000 0.901 177 L HN 0.202 nan 8.230 nan 0.000 0.433 178 L N -0.764 120.025 121.223 -0.723 0.000 2.046 178 L HA -0.205 4.139 4.340 0.007 0.000 0.208 178 L C 2.628 179.319 176.870 -0.298 0.000 1.077 178 L CA 1.536 56.056 54.840 -0.532 0.000 0.747 178 L CB -0.785 40.997 42.059 -0.462 0.000 0.896 178 L HN 0.269 nan 8.230 nan 0.000 0.432 179 T N -1.556 112.841 114.554 -0.261 0.000 2.708 179 T HA -0.213 4.141 4.350 0.007 0.000 0.266 179 T C 2.133 176.750 174.700 -0.138 0.000 1.037 179 T CA 1.666 63.680 62.100 -0.143 0.000 1.146 179 T CB -0.224 68.611 68.868 -0.057 0.000 0.865 179 T HN 0.282 nan 8.240 nan 0.000 0.435 180 S N 0.678 116.282 115.700 -0.160 0.000 2.370 180 S HA -0.083 4.391 4.470 0.007 0.000 0.226 180 S C 2.395 177.032 174.600 0.062 0.000 1.033 180 S CA 1.769 59.946 58.200 -0.039 0.000 1.011 180 S CB -0.949 62.282 63.200 0.053 0.000 0.852 180 S HN 0.596 nan 8.310 nan 0.000 0.457 181 G N -0.681 108.092 108.800 -0.044 0.000 2.440 181 G HA2 -0.226 3.738 3.960 0.007 0.000 0.218 181 G HA3 -0.226 3.738 3.960 0.007 0.000 0.218 181 G C 1.323 176.248 174.900 0.041 0.000 1.154 181 G CA 1.045 46.154 45.100 0.016 0.000 0.767 181 G HN 0.628 nan 8.290 nan 0.000 0.552 182 Y N 0.938 121.187 120.300 -0.084 0.000 2.200 182 Y HA 0.065 4.619 4.550 0.007 0.000 0.290 182 Y C 2.653 178.545 175.900 -0.012 0.000 1.137 182 Y CA 1.132 59.212 58.100 -0.033 0.000 1.163 182 Y CB -0.191 38.238 38.460 -0.052 0.000 0.988 182 Y HN 0.098 nan 8.280 nan 0.000 0.518 183 L N -0.113 121.058 121.223 -0.087 0.000 2.012 183 L HA -0.313 4.031 4.340 0.007 0.000 0.210 183 L C 2.515 179.360 176.870 -0.042 0.000 1.073 183 L CA 1.837 56.522 54.840 -0.259 0.000 0.748 183 L CB -0.648 41.215 42.059 -0.328 0.000 0.891 183 L HN 0.305 nan 8.230 nan 0.000 0.431 184 Q N -0.613 119.183 119.800 -0.006 0.000 2.084 184 Q HA -0.250 4.094 4.340 0.007 0.000 0.202 184 Q C 2.313 178.323 176.000 0.016 0.000 0.978 184 Q CA 1.525 57.348 55.803 0.032 0.000 0.844 184 Q CB -0.164 28.611 28.738 0.060 0.000 0.898 184 Q HN 0.358 nan 8.270 nan 0.000 0.426 185 R N 0.885 121.364 120.500 -0.034 0.000 2.083 185 R HA -0.134 4.210 4.340 0.007 0.000 0.237 185 R C 0.718 176.973 176.300 -0.075 0.000 1.137 185 R CA 1.231 57.287 56.100 -0.073 0.000 0.951 185 R CB 0.226 30.442 30.300 -0.140 0.000 0.851 185 R HN 0.046 nan 8.270 nan 0.000 0.434 186 E N 0.442 120.581 120.200 -0.101 0.000 2.336 186 E HA 0.016 4.370 4.350 0.007 0.000 0.214 186 E C 0.992 177.767 176.600 0.291 0.000 1.144 186 E CA 0.316 56.748 56.400 0.052 0.000 1.294 186 E CB 0.919 30.613 29.700 -0.010 0.000 1.263 186 E HN 0.432 nan 8.360 nan 0.000 0.439 187 S N -0.768 115.046 115.700 0.191 0.000 2.400 187 S HA -0.178 4.296 4.470 0.007 0.000 0.232 187 S C 2.002 176.723 174.600 0.203 0.000 1.025 187 S CA 0.805 59.132 58.200 0.211 0.000 0.993 187 S CB -0.032 63.235 63.200 0.111 0.000 0.808 187 S HN 0.052 nan 8.310 nan 0.000 0.478 188 K N 0.536 121.030 120.400 0.157 0.000 2.097 188 K HA 0.134 4.458 4.320 0.007 0.000 0.205 188 K C 1.684 178.377 176.600 0.155 0.000 1.050 188 K CA 1.104 57.465 56.287 0.123 0.000 0.938 188 K CB -1.211 31.344 32.500 0.091 0.000 0.718 188 K HN 0.668 nan 8.250 nan 0.000 0.442 189 F N 0.038 120.013 119.950 0.042 0.000 2.146 189 F HA 0.017 4.548 4.527 0.006 0.000 0.298 189 F C 1.642 177.503 175.800 0.103 0.000 1.096 189 F CA 1.329 59.319 58.000 -0.016 0.000 1.275 189 F CB -0.128 38.745 39.000 -0.211 0.000 1.008 189 F HN 0.082 nan 8.300 nan 0.000 0.480 190 F N 0.649 120.752 119.950 0.254 0.000 2.743 190 F HA 0.056 4.586 4.527 0.006 0.000 0.297 190 F C 2.100 177.877 175.800 -0.038 0.000 1.131 190 F CA 0.491 58.584 58.000 0.155 0.000 1.426 190 F CB -0.712 38.373 39.000 0.141 0.000 1.116 190 F HN -0.010 nan 8.300 nan 0.000 0.583 191 E N 0.001 120.285 120.200 0.140 0.000 2.136 191 E HA -0.296 4.058 4.350 0.007 0.000 0.202 191 E C 2.137 178.708 176.600 -0.048 0.000 1.019 191 E CA 1.791 58.217 56.400 0.043 0.000 0.819 191 E CB -0.392 29.339 29.700 0.052 0.000 0.739 191 E HN 0.595 nan 8.360 nan 0.000 0.458 192 H N -0.955 118.018 119.070 -0.161 0.000 2.491 192 H HA -0.078 4.482 4.556 0.006 0.000 0.290 192 H C 1.602 176.776 175.328 -0.257 0.000 1.050 192 H CA 0.824 56.716 56.048 -0.260 0.000 1.309 192 H CB -0.550 28.961 29.762 -0.419 0.000 1.392 192 H HN 0.184 nan 8.280 nan 0.000 0.554 193 F N 1.522 121.054 119.950 -0.696 0.000 2.502 193 F HA 0.089 4.620 4.527 0.005 0.000 0.298 193 F C 0.944 176.572 175.800 -0.286 0.000 1.111 193 F CA 0.175 57.928 58.000 -0.411 0.000 1.445 193 F CB 0.224 39.016 39.000 -0.348 0.000 1.081 193 F HN 0.050 nan 8.300 nan 0.000 0.558 194 I N 1.569 122.055 120.570 -0.140 0.000 2.291 194 I HA 0.124 4.298 4.170 0.007 0.000 0.290 194 I C 0.063 176.140 176.117 -0.067 0.000 1.050 194 I CA -0.801 60.382 61.300 -0.195 0.000 1.245 194 I CB -0.203 37.655 38.000 -0.238 0.000 1.405 194 I HN 0.072 nan 8.210 nan 0.000 0.478 195 E N 3.903 124.092 120.200 -0.018 0.000 2.354 195 E HA 0.507 4.861 4.350 0.007 0.000 0.269 195 E C 1.010 177.632 176.600 0.036 0.000 1.036 195 E CA 0.167 56.578 56.400 0.018 0.000 0.876 195 E CB 0.881 30.606 29.700 0.043 0.000 1.009 195 E HN 0.841 nan 8.360 nan 0.000 0.416 196 G N 1.283 110.101 108.800 0.029 0.000 2.218 196 G HA2 -0.189 3.775 3.960 0.007 0.000 0.216 196 G HA3 -0.189 3.775 3.960 0.007 0.000 0.216 196 G C 0.864 175.784 174.900 0.033 0.000 0.994 196 G CA -0.082 45.040 45.100 0.036 0.000 0.637 196 G HN 1.246 nan 8.290 nan 0.000 0.505 197 G N -0.797 108.021 108.800 0.029 0.000 2.316 197 G HA2 -0.149 3.815 3.960 0.007 0.000 0.203 197 G HA3 -0.149 3.815 3.960 0.007 0.000 0.203 197 G C 0.375 175.295 174.900 0.033 0.000 0.999 197 G CA 0.623 45.739 45.100 0.026 0.000 0.649 197 G HN 0.818 nan 8.290 nan 0.000 0.489 198 R N 1.949 122.480 120.500 0.051 0.000 2.643 198 R HA 0.461 4.805 4.340 0.007 0.000 0.270 198 R C 1.286 177.621 176.300 0.058 0.000 1.061 198 R CA 0.629 56.768 56.100 0.065 0.000 1.107 198 R CB 0.370 30.737 30.300 0.111 0.000 0.999 198 R HN 0.442 nan 8.270 nan 0.000 0.460 199 T N -1.528 113.058 114.554 0.053 0.000 2.802 199 T HA 0.016 4.370 4.350 0.007 0.000 0.305 199 T C 1.615 176.362 174.700 0.078 0.000 1.053 199 T CA -0.923 61.206 62.100 0.049 0.000 1.058 199 T CB 0.814 69.702 68.868 0.034 0.000 0.988 199 T HN 0.251 nan 8.240 nan 0.000 0.539 200 V N 1.675 121.628 119.914 0.065 0.000 2.380 200 V HA -0.185 3.939 4.120 0.007 0.000 0.251 200 V C 2.833 178.997 176.094 0.118 0.000 1.063 200 V CA 2.361 64.714 62.300 0.089 0.000 1.055 200 V CB -1.018 30.849 31.823 0.073 0.000 0.657 200 V HN 1.034 nan 8.190 nan 0.000 0.455 201 K N 0.041 120.479 120.400 0.063 0.000 2.057 201 K HA -0.227 4.097 4.320 0.007 0.000 0.207 201 K C 2.147 178.764 176.600 0.027 0.000 1.049 201 K CA 1.883 58.186 56.287 0.027 0.000 0.931 201 K CB -0.141 32.352 32.500 -0.011 0.000 0.714 201 K HN 0.569 nan 8.250 nan 0.000 0.440 202 E N -0.240 119.987 120.200 0.045 0.000 2.051 202 E HA -0.209 4.145 4.350 0.007 0.000 0.192 202 E C 1.827 178.461 176.600 0.056 0.000 0.991 202 E CA 1.395 57.817 56.400 0.037 0.000 0.799 202 E CB -0.227 29.500 29.700 0.044 0.000 0.748 202 E HN 0.314 nan 8.360 nan 0.000 0.449 203 F N 1.156 121.086 119.950 -0.034 0.000 2.091 203 F HA -0.307 4.224 4.527 0.006 0.000 0.299 203 F C 2.255 178.014 175.800 -0.068 0.000 1.103 203 F CA 1.413 59.388 58.000 -0.043 0.000 1.228 203 F CB -0.451 38.521 39.000 -0.046 0.000 0.984 203 F HN 0.055 nan 8.300 nan 0.000 0.477 204 C N 0.495 119.798 119.300 0.006 0.000 2.413 204 C HA -0.216 4.248 4.460 0.007 0.000 0.276 204 C C 2.743 177.633 174.990 -0.167 0.000 1.236 204 C CA 1.459 60.407 59.018 -0.117 0.000 1.735 204 C CB -1.330 26.405 27.740 -0.008 0.000 2.031 204 C HN 0.569 nan 8.230 nan 0.000 0.474 205 Q N -0.158 119.577 119.800 -0.109 0.000 2.124 205 Q HA -0.231 4.113 4.340 0.007 0.000 0.202 205 Q C 2.131 178.057 176.000 -0.123 0.000 0.977 205 Q CA 1.554 57.297 55.803 -0.101 0.000 0.850 205 Q CB -0.169 28.525 28.738 -0.074 0.000 0.901 205 Q HN 0.752 nan 8.270 nan 0.000 0.429 206 Q N -0.770 118.935 119.800 -0.158 0.000 2.373 206 Q HA -0.012 4.332 4.340 0.007 0.000 0.210 206 Q C 1.064 176.933 176.000 -0.219 0.000 0.913 206 Q CA 0.532 56.242 55.803 -0.154 0.000 0.911 206 Q CB 0.723 29.393 28.738 -0.114 0.000 1.040 206 Q HN 0.219 nan 8.270 nan 0.000 0.521 207 E N -0.753 119.207 120.200 -0.401 0.000 2.541 207 E HA 0.091 4.445 4.350 0.007 0.000 0.219 207 E C 1.251 177.662 176.600 -0.315 0.000 0.922 207 E CA 0.337 56.462 56.400 -0.458 0.000 1.095 207 E CB 1.334 30.485 29.700 -0.915 0.000 1.112 207 E HN 0.075 nan 8.360 nan 0.000 0.516 208 V N 0.644 120.355 119.914 -0.338 0.000 3.054 208 V HA 0.016 4.140 4.120 0.007 0.000 0.227 208 V C 1.949 177.952 176.094 -0.151 0.000 1.252 208 V CA 0.499 62.661 62.300 -0.230 0.000 1.279 208 V CB 0.019 31.618 31.823 -0.373 0.000 1.118 208 V HN 0.023 nan 8.190 nan 0.000 0.504 209 E N 1.049 121.149 120.200 -0.167 0.000 2.085 209 E HA -0.095 4.259 4.350 0.007 0.000 0.194 209 E C -1.539 174.973 176.600 -0.147 0.000 0.994 209 E CA 0.790 57.098 56.400 -0.153 0.000 0.801 209 E CB -1.128 28.515 29.700 -0.096 0.000 0.743 209 E HN 0.490 nan 8.360 nan 0.000 0.453 210 P HA -0.042 nan 4.420 nan 0.000 0.268 210 P C -0.196 177.060 177.300 -0.074 0.000 1.205 210 P CA 0.376 63.423 63.100 -0.088 0.000 0.771 210 P CB 0.450 32.109 31.700 -0.069 0.000 0.858 211 M N 1.976 121.532 119.600 -0.073 0.000 2.250 211 M HA -0.034 4.451 4.480 0.007 0.000 0.325 211 M C 1.001 177.296 176.300 -0.008 0.000 1.084 211 M CA 0.525 55.798 55.300 -0.043 0.000 1.161 211 M CB -0.984 31.591 32.600 -0.041 0.000 1.481 211 M HN 0.642 nan 8.290 nan 0.000 0.449 212 C N 0.063 119.374 119.300 0.020 0.000 4.784 212 C HA -0.123 4.341 4.460 0.007 0.000 0.261 212 C C 0.423 175.430 174.990 0.028 0.000 1.492 212 C CA 0.168 59.201 59.018 0.025 0.000 1.622 212 C CB -2.256 25.490 27.740 0.009 0.000 1.855 212 C HN 0.736 nan 8.230 nan 0.000 0.662 213 K N 1.791 122.213 120.400 0.037 0.000 2.262 213 K HA 0.450 4.774 4.320 0.007 0.000 0.288 213 K C 0.155 176.788 176.600 0.055 0.000 1.090 213 K CA 0.464 56.773 56.287 0.038 0.000 0.918 213 K CB 0.550 33.067 32.500 0.028 0.000 1.139 213 K HN 0.571 nan 8.250 nan 0.000 0.462 214 E N 1.128 121.342 120.200 0.023 0.000 2.398 214 E HA 0.050 4.404 4.350 0.007 0.000 0.263 214 E C -0.538 175.939 176.600 -0.206 0.000 1.046 214 E CA 0.272 56.675 56.400 0.005 0.000 0.908 214 E CB 0.666 30.418 29.700 0.086 0.000 0.963 214 E HN 0.316 nan 8.360 nan 0.000 0.431 215 S N 2.650 118.129 115.700 -0.369 0.000 2.586 215 S HA 0.348 4.822 4.470 0.007 0.000 0.274 215 S C -0.474 173.791 174.600 -0.560 0.000 1.281 215 S CA -0.589 56.996 58.200 -1.026 0.000 1.035 215 S CB 0.629 63.192 63.200 -1.061 0.000 0.962 215 S HN 0.613 nan 8.310 nan 0.000 0.512 216 D N -0.646 119.368 120.400 -0.643 0.000 2.758 216 D HA 0.194 4.838 4.640 0.007 0.000 0.262 216 D C 1.217 177.293 176.300 -0.374 0.000 1.113 216 D CA -0.631 53.180 54.000 -0.316 0.000 1.114 216 D CB -0.392 40.295 40.800 -0.188 0.000 1.363 216 D HN 0.614 nan 8.370 nan 0.000 0.617 217 H N -0.456 118.519 119.070 -0.158 0.000 2.426 217 H HA -0.079 4.482 4.556 0.007 0.000 0.298 217 H C 1.802 177.002 175.328 -0.213 0.000 1.107 217 H CA 1.218 57.177 56.048 -0.148 0.000 1.298 217 H CB -0.511 29.312 29.762 0.101 0.000 1.377 217 H HN 0.349 nan 8.280 nan 0.000 0.519 218 I N 1.312 121.526 120.570 -0.594 0.000 2.202 218 I HA -0.253 3.921 4.170 0.007 0.000 0.242 218 I C 2.762 178.701 176.117 -0.297 0.000 1.091 218 I CA 1.290 62.319 61.300 -0.453 0.000 1.368 218 I CB -0.525 37.222 38.000 -0.422 0.000 1.058 218 I HN 0.307 nan 8.210 nan 0.000 0.410 219 H N 0.774 119.608 119.070 -0.394 0.000 2.321 219 H HA -0.127 4.434 4.556 0.007 0.000 0.300 219 H C 2.462 177.483 175.328 -0.511 0.000 1.087 219 H CA 1.624 57.452 56.048 -0.366 0.000 1.319 219 H CB -0.029 29.476 29.762 -0.428 0.000 1.379 219 H HN 0.340 nan 8.280 nan 0.000 0.501 220 I N 0.733 120.896 120.570 -0.678 0.000 2.202 220 I HA -0.238 3.936 4.170 0.007 0.000 0.242 220 I C 2.449 178.263 176.117 -0.504 0.000 1.091 220 I CA 1.015 61.745 61.300 -0.949 0.000 1.368 220 I CB -0.317 36.748 38.000 -1.558 0.000 1.058 220 I HN 0.125 nan 8.210 nan 0.000 0.410 221 I N 1.282 121.683 120.570 -0.282 0.000 2.118 221 I HA -0.338 3.836 4.170 0.007 0.000 0.241 221 I C 2.862 178.997 176.117 0.029 0.000 1.070 221 I CA 1.746 63.100 61.300 0.090 0.000 1.327 221 I CB -0.537 37.648 38.000 0.309 0.000 1.034 221 I HN 0.204 nan 8.210 nan 0.000 0.405 222 A N 0.340 123.129 122.820 -0.053 0.000 1.877 222 A HA -0.202 4.122 4.320 0.007 0.000 0.216 222 A C 2.244 179.681 177.584 -0.245 0.000 1.186 222 A CA 1.610 53.584 52.037 -0.105 0.000 0.620 222 A CB -0.833 18.018 19.000 -0.249 0.000 0.822 222 A HN 0.386 nan 8.150 nan 0.000 0.443 223 L N -0.297 120.817 121.223 -0.181 0.000 2.056 223 L HA 0.003 4.347 4.340 0.007 0.000 0.207 223 L C 2.661 179.375 176.870 -0.259 0.000 1.078 223 L CA 2.040 56.772 54.840 -0.181 0.000 0.749 223 L CB -0.789 41.233 42.059 -0.062 0.000 0.901 223 L HN 0.341 nan 8.230 nan 0.000 0.433 224 A N -1.182 121.498 122.820 -0.232 0.000 1.933 224 A HA -0.210 4.114 4.320 0.007 0.000 0.218 224 A C 2.140 179.621 177.584 -0.172 0.000 1.175 224 A CA 1.633 53.569 52.037 -0.168 0.000 0.628 224 A CB -0.445 18.530 19.000 -0.042 0.000 0.814 224 A HN 0.591 nan 8.150 nan 0.000 0.444 225 Q N -0.640 118.980 119.800 -0.300 0.000 2.096 225 Q HA 0.007 4.351 4.340 0.007 0.000 0.197 225 Q C 2.473 178.150 176.000 -0.538 0.000 0.964 225 Q CA 1.367 56.900 55.803 -0.449 0.000 0.838 225 Q CB -0.834 27.476 28.738 -0.713 0.000 0.906 225 Q HN 0.629 nan 8.270 nan 0.000 0.444 226 A N 1.115 123.550 122.820 -0.641 0.000 1.892 226 A HA -0.161 4.163 4.320 0.007 0.000 0.218 226 A C 1.997 179.518 177.584 -0.104 0.000 1.188 226 A CA 1.469 53.321 52.037 -0.308 0.000 0.631 226 A CB -0.633 18.254 19.000 -0.189 0.000 0.822 226 A HN 0.338 nan 8.150 nan 0.000 0.447 227 L N -0.731 120.454 121.223 -0.063 0.000 2.640 227 L HA 0.122 4.466 4.340 0.007 0.000 0.230 227 L C 0.358 177.297 176.870 0.116 0.000 1.123 227 L CA 0.215 55.101 54.840 0.078 0.000 0.900 227 L CB 0.126 42.329 42.059 0.239 0.000 1.146 227 L HN 0.284 nan 8.230 nan 0.000 0.484 228 S N 0.455 116.173 115.700 0.030 0.000 3.550 228 S HA -0.120 4.355 4.470 0.007 0.000 0.372 228 S C 0.042 174.700 174.600 0.097 0.000 0.966 228 S CA 0.680 58.911 58.200 0.051 0.000 1.229 228 S CB -1.881 61.361 63.200 0.071 0.000 0.917 228 S HN 0.374 nan 8.310 nan 0.000 0.496 229 V N -2.242 117.709 119.914 0.062 0.000 3.103 229 V HA 0.995 5.119 4.120 0.007 0.000 0.318 229 V C 0.142 176.267 176.094 0.052 0.000 1.114 229 V CA -0.587 61.747 62.300 0.057 0.000 1.020 229 V CB 2.283 34.087 31.823 -0.031 0.000 1.085 229 V HN 0.468 nan 8.190 nan 0.000 0.446 230 S N 1.494 117.239 115.700 0.076 0.000 2.519 230 S HA 0.777 5.251 4.470 0.007 0.000 0.309 230 S C -0.927 173.733 174.600 0.101 0.000 1.100 230 S CA -0.631 57.623 58.200 0.090 0.000 1.059 230 S CB 0.471 63.716 63.200 0.075 0.000 1.008 230 S HN 0.705 nan 8.310 nan 0.000 0.478 231 I N 4.029 124.695 120.570 0.160 0.000 2.436 231 I HA 0.395 4.569 4.170 0.007 0.000 0.289 231 I C -0.189 176.084 176.117 0.260 0.000 1.010 231 I CA -0.588 60.830 61.300 0.196 0.000 1.098 231 I CB 2.054 40.196 38.000 0.237 0.000 1.266 231 I HN 0.608 nan 8.210 nan 0.000 0.434 232 Q N 5.416 125.303 119.800 0.146 0.000 2.271 232 Q HA 0.616 4.960 4.340 0.007 0.000 0.258 232 Q C -1.639 174.545 176.000 0.305 0.000 0.936 232 Q CA -0.605 55.348 55.803 0.249 0.000 0.909 232 Q CB 1.982 30.872 28.738 0.254 0.000 1.253 232 Q HN 0.528 nan 8.270 nan 0.000 0.440 233 V N 4.022 124.159 119.914 0.372 0.000 2.487 233 V HA 0.303 4.427 4.120 0.007 0.000 0.298 233 V C -0.592 175.589 176.094 0.145 0.000 1.028 233 V CA -0.890 61.529 62.300 0.200 0.000 0.860 233 V CB 1.713 33.590 31.823 0.090 0.000 0.991 233 V HN 0.779 nan 8.190 nan 0.000 0.427 234 E N 3.613 123.845 120.200 0.054 0.000 2.130 234 E HA 0.305 4.659 4.350 0.007 0.000 0.284 234 E C -1.292 175.291 176.600 -0.029 0.000 1.018 234 E CA -0.207 56.255 56.400 0.105 0.000 0.817 234 E CB 1.275 31.019 29.700 0.074 0.000 1.078 234 E HN 0.579 nan 8.360 nan 0.000 0.396 235 Y N 2.037 122.430 120.300 0.156 0.000 2.383 235 Y HA 0.236 4.787 4.550 0.002 0.000 0.344 235 Y C 0.732 176.716 175.900 0.140 0.000 0.986 235 Y CA -0.335 57.855 58.100 0.151 0.000 1.175 235 Y CB 1.006 39.498 38.460 0.052 0.000 1.152 235 Y HN 0.328 nan 8.280 nan 0.000 0.511 236 M N 5.019 124.762 119.600 0.238 0.000 2.065 236 M HA 0.350 4.834 4.480 0.007 0.000 0.332 236 M C -1.907 174.536 176.300 0.239 0.000 0.988 236 M CA 0.045 55.448 55.300 0.171 0.000 0.944 236 M CB 0.238 32.912 32.600 0.123 0.000 1.357 236 M HN 0.748 nan 8.290 nan 0.000 0.388 240 E N -1.226 118.968 120.200 -0.009 0.000 2.023 240 E HA 0.240 4.594 4.350 0.007 0.000 0.196 240 E C 1.891 178.474 176.600 -0.029 0.000 1.003 240 E CA 2.880 59.270 56.400 -0.016 0.000 0.809 240 E CB -0.810 28.886 29.700 -0.006 0.000 0.755 240 E HN 1.614 nan 8.360 nan 0.000 0.449 241 G N -1.908 106.877 108.800 -0.026 0.000 2.890 241 G HA2 0.406 4.370 3.960 0.007 0.000 0.199 241 G HA3 0.406 4.370 3.960 0.007 0.000 0.199 241 G C 1.454 176.330 174.900 -0.040 0.000 1.729 241 G CA 0.667 45.748 45.100 -0.031 0.000 0.767 241 G HN 0.847 nan 8.290 nan 0.000 0.804 242 G N 0.641 109.430 108.800 -0.018 0.000 2.920 242 G HA2 0.282 4.246 3.960 0.007 0.000 0.208 242 G HA3 0.282 4.246 3.960 0.007 0.000 0.208 242 G C 0.890 175.794 174.900 0.006 0.000 1.159 242 G CA 1.147 46.242 45.100 -0.009 0.000 0.784 242 G HN 0.855 nan 8.290 nan 0.000 0.535 243 T N 0.309 114.867 114.554 0.008 0.000 2.799 243 T HA 0.417 4.771 4.350 0.007 0.000 0.296 243 T C 0.490 175.217 174.700 0.046 0.000 0.947 243 T CA -0.047 62.073 62.100 0.033 0.000 1.141 243 T CB 1.061 69.948 68.868 0.032 0.000 0.891 243 T HN 0.166 nan 8.240 nan 0.000 0.533 244 T N 1.414 116.017 114.554 0.082 0.000 2.907 244 T HA 0.460 4.814 4.350 0.007 0.000 0.284 244 T C -0.319 174.484 174.700 0.172 0.000 1.004 244 T CA -1.121 61.056 62.100 0.129 0.000 1.063 244 T CB 0.761 69.711 68.868 0.136 0.000 0.992 244 T HN 0.547 nan 8.240 nan 0.000 0.483 245 N N 3.865 122.715 118.700 0.249 0.000 2.511 245 N HA 0.387 5.131 4.740 0.007 0.000 0.249 245 N C -2.690 173.083 175.510 0.439 0.000 0.971 245 N CA -1.885 51.329 53.050 0.275 0.000 0.938 245 N CB 1.508 40.155 38.487 0.267 0.000 1.131 245 N HN 0.533 nan 8.380 nan 0.000 0.505 246 P HA 0.104 nan 4.420 nan 0.000 0.271 246 P C -0.832 176.699 177.300 0.386 0.000 1.216 246 P CA 0.181 63.505 63.100 0.373 0.000 0.771 246 P CB 0.609 32.461 31.700 0.253 0.000 0.864 247 H N 1.713 120.933 119.070 0.249 0.000 2.529 247 H HA 0.524 5.083 4.556 0.004 0.000 0.348 247 H C 0.046 175.355 175.328 -0.030 0.000 1.079 247 H CA -0.522 55.551 56.048 0.041 0.000 1.198 247 H CB 0.941 30.762 29.762 0.098 0.000 1.521 247 H HN 0.266 nan 8.280 nan 0.000 0.514 248 I N 3.635 124.153 120.570 -0.088 0.000 2.377 248 I HA 0.286 4.460 4.170 0.007 0.000 0.293 248 I C -0.778 175.207 176.117 -0.221 0.000 0.987 248 I CA -0.524 60.758 61.300 -0.030 0.000 1.185 248 I CB 0.980 39.002 38.000 0.036 0.000 1.341 248 I HN 0.368 nan 8.210 nan 0.000 0.455 249 F N 6.990 127.008 119.950 0.113 0.000 2.449 249 F HA 0.448 4.979 4.527 0.007 0.000 0.342 249 F C -2.153 173.674 175.800 0.045 0.000 1.127 249 F CA -2.355 55.694 58.000 0.081 0.000 0.975 249 F CB 1.460 40.498 39.000 0.064 0.000 1.146 249 F HN 0.212 nan 8.300 nan 0.000 0.444 250 P HA 0.059 nan 4.420 nan 0.000 0.274 250 P C -0.447 176.878 177.300 0.042 0.000 1.231 250 P CA -0.350 62.820 63.100 0.117 0.000 0.790 250 P CB 0.904 32.652 31.700 0.080 0.000 0.951 251 E N 0.575 120.773 120.200 -0.003 0.000 2.481 251 E HA 0.065 4.419 4.350 0.007 0.000 0.263 251 E C 1.310 177.912 176.600 0.002 0.000 0.992 251 E CA 1.608 57.991 56.400 -0.029 0.000 0.938 251 E CB -0.263 29.418 29.700 -0.031 0.000 0.933 251 E HN 0.869 nan 8.360 nan 0.000 0.453 252 G N 2.355 111.156 108.800 0.003 0.000 2.195 252 G HA2 -0.312 3.652 3.960 0.007 0.000 0.246 252 G HA3 -0.312 3.652 3.960 0.007 0.000 0.246 252 G C 0.424 175.340 174.900 0.028 0.000 0.984 252 G CA 0.479 45.588 45.100 0.014 0.000 0.633 252 G HN 0.676 nan 8.290 nan 0.000 0.525 253 S N -0.511 115.211 115.700 0.036 0.000 2.681 253 S HA 0.674 5.148 4.470 0.007 0.000 0.270 253 S C -0.153 174.479 174.600 0.054 0.000 1.209 253 S CA -0.427 57.802 58.200 0.048 0.000 0.988 253 S CB 1.868 65.102 63.200 0.057 0.000 1.006 253 S HN 0.329 nan 8.310 nan 0.000 0.558 254 E N 2.243 122.477 120.200 0.057 0.000 2.063 254 E HA 0.331 4.685 4.350 0.007 0.000 0.265 254 E C -2.393 174.239 176.600 0.052 0.000 0.919 254 E CA -1.997 54.441 56.400 0.064 0.000 0.756 254 E CB 0.939 30.677 29.700 0.063 0.000 1.120 254 E HN 0.510 nan 8.360 nan 0.000 0.414 255 P HA 0.118 nan 4.420 nan 0.000 0.275 255 P C 0.027 177.232 177.300 -0.158 0.000 1.228 255 P CA -0.131 62.927 63.100 -0.070 0.000 0.786 255 P CB 1.192 32.804 31.700 -0.147 0.000 0.927 256 K N 0.922 121.232 120.400 -0.149 0.000 2.373 256 K HA 0.318 4.643 4.320 0.007 0.000 0.200 256 K C 0.461 176.936 176.600 -0.209 0.000 1.054 256 K CA 0.256 56.473 56.287 -0.116 0.000 1.065 256 K CB 0.124 32.629 32.500 0.007 0.000 0.886 256 K HN 0.367 nan 8.250 nan 0.000 0.546 257 V N 1.791 121.524 119.914 -0.302 0.000 2.448 257 V HA 0.548 4.672 4.120 0.007 0.000 0.295 257 V C -1.481 174.363 176.094 -0.416 0.000 1.025 257 V CA -1.141 61.032 62.300 -0.212 0.000 0.859 257 V CB 1.077 32.911 31.823 0.018 0.000 0.988 257 V HN 0.454 nan 8.190 nan 0.000 0.431 258 Y N 5.211 125.531 120.300 0.033 0.000 2.331 258 Y HA 0.709 5.265 4.550 0.009 0.000 0.334 258 Y C -0.068 175.799 175.900 -0.056 0.000 0.960 258 Y CA -0.678 57.445 58.100 0.038 0.000 1.130 258 Y CB 1.440 39.951 38.460 0.084 0.000 1.164 258 Y HN 0.391 nan 8.280 nan 0.000 0.458 259 L N 4.013 125.312 121.223 0.127 0.000 2.319 259 L HA 0.616 4.960 4.340 0.007 0.000 0.267 259 L C -1.188 175.693 176.870 0.019 0.000 1.011 259 L CA -1.330 53.567 54.840 0.094 0.000 0.818 259 L CB 2.070 44.279 42.059 0.251 0.000 1.316 259 L HN 0.424 nan 8.230 nan 0.000 0.432 260 L N 1.646 122.858 121.223 -0.019 0.000 2.305 260 L HA 0.426 4.770 4.340 0.007 0.000 0.284 260 L C -1.068 175.734 176.870 -0.114 0.000 1.013 260 L CA -0.193 54.590 54.840 -0.094 0.000 0.819 260 L CB 1.163 43.143 42.059 -0.132 0.000 1.227 260 L HN 0.389 nan 8.230 nan 0.000 0.417 261 Y N 5.667 125.745 120.300 -0.370 0.000 2.320 261 Y HA 0.722 5.274 4.550 0.004 0.000 0.334 261 Y C -0.475 175.273 175.900 -0.252 0.000 1.055 261 Y CA -0.270 57.492 58.100 -0.563 0.000 1.143 261 Y CB 0.730 38.698 38.460 -0.820 0.000 1.193 261 Y HN 0.691 nan 8.280 nan 0.000 0.477 262 R N 5.265 125.152 120.500 -1.022 0.000 2.808 262 R HA 0.410 4.754 4.340 0.007 0.000 0.272 262 R C -2.946 172.730 176.300 -1.040 0.000 0.995 262 R CA -2.445 53.215 56.100 -0.733 0.000 0.917 262 R CB 1.328 31.474 30.300 -0.256 0.000 1.217 262 R HN 0.453 nan 8.270 nan 0.000 0.471 263 P HA -0.049 nan 4.420 nan 0.000 0.258 263 P C 0.475 177.675 177.300 -0.166 0.000 1.172 263 P CA 1.383 64.337 63.100 -0.243 0.000 0.762 263 P CB 0.311 32.016 31.700 0.009 0.000 0.764 264 G N 1.804 110.504 108.800 -0.167 0.000 2.155 264 G HA2 -0.205 3.760 3.960 0.007 0.000 0.257 264 G HA3 -0.205 3.760 3.960 0.007 0.000 0.257 264 G C -0.033 174.612 174.900 -0.425 0.000 0.983 264 G CA -0.270 44.709 45.100 -0.202 0.000 0.676 264 G HN 0.718 nan 8.290 nan 0.000 0.528 265 H N -1.630 117.280 119.070 -0.267 0.000 2.865 265 H HA 0.471 5.031 4.556 0.008 0.000 0.362 265 H C -1.412 173.760 175.328 -0.260 0.000 1.114 265 H CA -0.586 55.349 56.048 -0.188 0.000 1.208 265 H CB 1.627 31.253 29.762 -0.226 0.000 1.727 265 H HN 0.166 nan 8.280 nan 0.000 0.534 266 Y N 1.666 122.024 120.300 0.097 0.000 2.331 266 Y HA 0.203 4.758 4.550 0.009 0.000 0.334 266 Y C 0.003 175.941 175.900 0.063 0.000 0.960 266 Y CA -0.607 57.553 58.100 0.102 0.000 1.130 266 Y CB 1.523 40.076 38.460 0.154 0.000 1.164 266 Y HN 0.532 nan 8.280 nan 0.000 0.458 267 D N 2.958 123.440 120.400 0.137 0.000 2.392 267 D HA 0.494 5.138 4.640 0.007 0.000 0.246 267 D C -0.509 175.810 176.300 0.032 0.000 1.013 267 D CA -0.485 53.555 54.000 0.067 0.000 0.993 267 D CB 2.553 43.356 40.800 0.006 0.000 1.219 267 D HN 0.373 nan 8.370 nan 0.000 0.538 268 I N 1.082 121.647 120.570 -0.009 0.000 2.353 268 I HA 0.240 4.414 4.170 0.007 0.000 0.293 268 I C -0.089 175.911 176.117 -0.194 0.000 0.992 268 I CA -0.488 60.751 61.300 -0.101 0.000 1.268 268 I CB 0.950 38.892 38.000 -0.097 0.000 1.387 268 I HN 0.002 nan 8.210 nan 0.000 0.478 269 L N 6.455 127.506 121.223 -0.286 0.000 2.331 269 L HA 0.505 4.849 4.340 0.007 0.000 0.275 269 L C -1.192 175.478 176.870 -0.333 0.000 1.022 269 L CA -0.721 53.935 54.840 -0.306 0.000 0.812 269 L CB 1.373 43.051 42.059 -0.634 0.000 1.257 269 L HN 0.414 nan 8.230 nan 0.000 0.435 270 Y N 1.226 121.625 120.300 0.165 0.000 2.409 270 Y HA 0.381 4.935 4.550 0.006 0.000 0.343 270 Y C 0.193 176.257 175.900 0.274 0.000 0.973 270 Y CA -1.051 57.195 58.100 0.243 0.000 1.064 270 Y CB 1.596 40.211 38.460 0.257 0.000 1.207 270 Y HN 0.384 nan 8.280 nan 0.000 0.452 271 K N 0.000 120.566 120.400 0.276 0.000 2.780 271 K HA 0.000 4.324 4.320 0.007 0.000 0.191 271 K CA 0.000 56.322 56.287 0.059 0.000 0.838 271 K CB 0.000 32.423 32.500 -0.127 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543