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 3byw_1_D DATA FIRST_RESID 38 DATA SEQUENCE VQSSVSWPQN GSLNSVSAPL XSYTPISFDA KIPVASVDKL RKDQDLILGT DATA SEQUENCE LPANSEDAGA RGLFVRANDD GLQITSHGEL VLDLSKRELA QLPADATIAI DATA SEQUENCE SATEDETTAG IEGDDSTTET VERDVRPIIX GIYTELESNA AADLLNAGLN DATA SEQUENCE AHVEINS 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 38 V HA 0.000 nan 4.120 nan 0.000 0.244 38 V C 0.000 176.115 176.094 0.034 0.000 1.182 38 V CA 0.000 62.319 62.300 0.033 0.000 1.235 38 V CB 0.000 31.848 31.823 0.042 0.000 1.184 39 Q N 2.794 122.612 119.800 0.031 0.000 2.333 39 Q HA 0.626 4.966 4.340 -0.000 0.000 0.265 39 Q C -0.399 175.621 176.000 0.032 0.000 0.989 39 Q CA -0.394 55.427 55.803 0.030 0.000 0.842 39 Q CB 2.403 31.155 28.738 0.024 0.000 1.262 39 Q HN 0.743 nan 8.270 nan 0.000 0.451 40 S N 1.241 116.962 115.700 0.036 0.000 2.693 40 S HA 0.555 5.025 4.470 -0.000 0.000 0.276 40 S C -0.079 174.541 174.600 0.034 0.000 1.192 40 S CA -0.654 57.569 58.200 0.037 0.000 0.994 40 S CB 1.472 64.699 63.200 0.044 0.000 1.012 40 S HN 0.577 nan 8.310 nan 0.000 0.550 41 S N 0.584 116.306 115.700 0.036 0.000 2.603 41 S HA 0.488 4.958 4.470 -0.000 0.000 0.274 41 S C -1.523 173.104 174.600 0.044 0.000 1.168 41 S CA -0.660 57.562 58.200 0.037 0.000 0.963 41 S CB 0.637 63.857 63.200 0.033 0.000 1.078 41 S HN 0.438 nan 8.310 nan 0.000 0.477 42 V N 3.768 123.713 119.914 0.051 0.000 2.417 42 V HA 0.698 4.818 4.120 -0.000 0.000 0.291 42 V C 0.276 176.424 176.094 0.090 0.000 1.024 42 V CA -0.546 61.795 62.300 0.068 0.000 0.861 42 V CB 1.503 33.365 31.823 0.066 0.000 0.985 42 V HN 0.837 nan 8.190 nan 0.000 0.436 43 S N 3.934 119.697 115.700 0.105 0.000 2.503 43 S HA 0.765 5.235 4.470 -0.000 0.000 0.301 43 S C -1.578 173.143 174.600 0.202 0.000 1.087 43 S CA -0.533 57.742 58.200 0.125 0.000 1.042 43 S CB 1.213 64.455 63.200 0.070 0.000 1.043 43 S HN 0.719 nan 8.310 nan 0.000 0.489 44 W N 4.977 126.280 121.300 0.006 0.000 3.138 44 W HA 0.626 5.286 4.660 -0.000 0.000 0.331 44 W C -2.618 173.904 176.519 0.005 0.000 1.166 44 W CA -1.580 55.768 57.345 0.006 0.000 1.212 44 W CB 0.526 29.989 29.460 0.006 0.000 1.399 44 W HN 0.526 nan 8.180 nan 0.000 0.514 45 P HA 0.296 nan 4.420 nan 0.000 0.274 45 P C -1.234 175.782 177.300 -0.472 0.000 1.256 45 P CA -0.197 62.128 63.100 -1.292 0.000 0.795 45 P CB 0.747 31.770 31.700 -1.127 0.000 1.038 46 Q N 0.648 120.258 119.800 -0.317 0.000 2.353 46 Q HA 0.249 4.589 4.340 -0.000 0.000 0.268 46 Q C -0.364 175.569 176.000 -0.113 0.000 1.045 46 Q CA -0.530 55.196 55.803 -0.128 0.000 0.811 46 Q CB 1.415 30.136 28.738 -0.028 0.000 1.305 46 Q HN 0.498 nan 8.270 nan 0.000 0.447 47 N N 0.999 119.651 118.700 -0.080 0.000 2.721 47 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 47 N C 0.459 175.925 175.510 -0.073 0.000 1.072 47 N CA 0.526 53.539 53.050 -0.061 0.000 0.710 47 N CB -0.967 37.498 38.487 -0.036 0.000 0.993 47 N HN 1.055 nan 8.380 nan 0.000 0.547 48 G N -1.110 107.628 108.800 -0.104 0.000 2.176 48 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.252 48 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.252 48 G C -0.117 174.718 174.900 -0.108 0.000 1.024 48 G CA 0.483 45.522 45.100 -0.102 0.000 0.755 48 G HN 0.850 nan 8.290 nan 0.000 0.507 49 S N -1.083 114.532 115.700 -0.142 0.000 2.521 49 S HA 0.671 5.141 4.470 -0.000 0.000 0.295 49 S C 0.876 175.373 174.600 -0.172 0.000 1.098 49 S CA -0.853 57.282 58.200 -0.109 0.000 0.999 49 S CB 1.151 64.318 63.200 -0.055 0.000 1.034 49 S HN 0.495 nan 8.310 nan 0.000 0.483 50 L N 3.727 124.898 121.223 -0.086 0.000 2.653 50 L HA 0.255 4.595 4.340 -0.000 0.000 0.232 50 L C 0.708 177.713 176.870 0.225 0.000 1.169 50 L CA -0.119 54.721 54.840 -0.001 0.000 0.951 50 L CB -0.765 41.329 42.059 0.057 0.000 1.181 50 L HN 0.641 nan 8.230 nan 0.000 0.460 51 N N 0.490 119.291 118.700 0.168 0.000 2.458 51 N HA 0.021 4.761 4.740 -0.000 0.000 0.258 51 N C 0.129 175.867 175.510 0.379 0.000 1.219 51 N CA -0.246 52.932 53.050 0.212 0.000 0.902 51 N CB 0.662 39.224 38.487 0.126 0.000 1.076 51 N HN 0.114 nan 8.380 nan 0.000 0.455 52 S N 1.015 116.856 115.700 0.235 0.000 2.558 52 S HA 0.030 4.500 4.470 -0.000 0.000 0.293 52 S C 0.072 174.751 174.600 0.131 0.000 1.292 52 S CA -0.439 57.834 58.200 0.121 0.000 1.063 52 S CB 0.965 64.178 63.200 0.022 0.000 0.831 52 S HN 0.327 nan 8.310 nan 0.000 0.499 53 V N 2.899 122.869 119.914 0.094 0.000 2.680 53 V HA 0.473 4.593 4.120 -0.000 0.000 0.309 53 V C -0.178 175.934 176.094 0.031 0.000 1.052 53 V CA -0.569 61.792 62.300 0.102 0.000 0.908 53 V CB 2.329 34.271 31.823 0.199 0.000 1.001 53 V HN 0.896 nan 8.190 nan 0.000 0.431 54 S N 4.601 120.322 115.700 0.034 0.000 2.513 54 S HA 0.674 5.144 4.470 -0.000 0.000 0.276 54 S C 0.207 174.824 174.600 0.028 0.000 1.254 54 S CA 0.118 58.329 58.200 0.019 0.000 1.053 54 S CB 1.367 64.581 63.200 0.022 0.000 0.958 54 S HN 1.167 nan 8.310 nan 0.000 0.491 55 A N 4.371 127.203 122.820 0.019 0.000 3.248 55 A HA 0.461 4.781 4.320 -0.000 0.000 0.315 55 A C -1.984 175.618 177.584 0.030 0.000 0.974 55 A CA -1.174 50.881 52.037 0.029 0.000 0.939 55 A CB -0.379 18.639 19.000 0.030 0.000 1.061 55 A HN 0.618 nan 8.150 nan 0.000 0.481 56 P HA 0.397 nan 4.420 nan 0.000 0.274 56 P C -0.136 177.201 177.300 0.062 0.000 1.231 56 P CA -0.394 62.732 63.100 0.043 0.000 0.790 56 P CB 0.943 32.672 31.700 0.049 0.000 0.951 60 Y N -1.852 118.460 120.300 0.020 0.000 2.656 60 Y HA 0.784 5.334 4.550 -0.000 0.000 0.334 60 Y C -0.764 175.148 175.900 0.019 0.000 1.179 60 Y CA -1.203 56.908 58.100 0.019 0.000 1.050 60 Y CB 0.743 39.212 38.460 0.016 0.000 1.308 60 Y HN 0.606 nan 8.280 nan 0.000 0.456 61 T N 4.339 119.023 114.554 0.217 0.000 2.743 61 T HA 0.444 4.794 4.350 -0.000 0.000 0.292 61 T C -2.539 172.290 174.700 0.214 0.000 0.972 61 T CA -1.184 61.012 62.100 0.160 0.000 0.967 61 T CB 0.937 69.867 68.868 0.102 0.000 0.926 61 T HN 0.435 nan 8.240 nan 0.000 0.459 62 P HA 0.331 nan 4.420 nan 0.000 0.276 62 P C 1.102 178.451 177.300 0.083 0.000 1.261 62 P CA -0.687 62.516 63.100 0.171 0.000 0.800 62 P CB 0.954 32.773 31.700 0.199 0.000 1.066 63 I N -0.480 120.111 120.570 0.036 0.000 2.091 63 I HA -0.171 3.999 4.170 -0.000 0.000 0.239 63 I C 1.426 177.560 176.117 0.028 0.000 1.061 63 I CA 2.133 63.444 61.300 0.018 0.000 1.317 63 I CB -1.433 36.562 38.000 -0.008 0.000 1.031 63 I HN 0.499 nan 8.210 nan 0.000 0.401 64 S N -0.820 114.891 115.700 0.019 0.000 2.564 64 S HA 0.593 5.063 4.470 -0.000 0.000 0.274 64 S C -1.069 173.569 174.600 0.062 0.000 1.124 64 S CA -0.760 57.460 58.200 0.032 0.000 0.869 64 S CB 2.679 65.872 63.200 -0.011 0.000 1.105 64 S HN 0.119 nan 8.310 nan 0.000 0.472 65 F N 2.001 121.925 119.950 -0.044 0.000 2.529 65 F HA 0.692 5.219 4.527 -0.000 0.000 0.320 65 F C -1.199 174.591 175.800 -0.017 0.000 1.118 65 F CA -0.408 57.566 58.000 -0.044 0.000 0.915 65 F CB 1.576 40.558 39.000 -0.031 0.000 1.161 65 F HN 0.963 nan 8.300 nan 0.000 0.445 66 D N 4.287 124.256 120.400 -0.719 0.000 2.732 66 D HA 0.776 5.416 4.640 -0.000 0.000 0.229 66 D C -1.778 174.132 176.300 -0.650 0.000 1.152 66 D CA -0.715 52.996 54.000 -0.481 0.000 0.854 66 D CB 2.145 42.865 40.800 -0.134 0.000 1.590 66 D HN 0.755 nan 8.370 nan 0.000 0.468 67 A N 1.249 123.885 122.820 -0.308 0.000 2.549 67 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 67 A C -1.414 176.140 177.584 -0.049 0.000 1.061 67 A CA -1.026 50.904 52.037 -0.177 0.000 0.690 67 A CB 1.844 20.814 19.000 -0.050 0.000 1.287 67 A HN 0.362 nan 8.150 nan 0.000 0.402 68 K N 1.544 121.925 120.400 -0.032 0.000 2.463 68 K HA 0.612 4.932 4.320 -0.000 0.000 0.255 68 K C -1.598 175.007 176.600 0.008 0.000 0.942 68 K CA -0.056 56.226 56.287 -0.008 0.000 0.814 68 K CB 1.493 33.982 32.500 -0.019 0.000 1.122 68 K HN 0.622 nan 8.250 nan 0.000 0.425 69 I N 4.799 125.383 120.570 0.023 0.000 2.448 69 I HA 0.231 4.401 4.170 -0.000 0.000 0.281 69 I C -2.366 173.766 176.117 0.025 0.000 1.027 69 I CA -2.287 59.032 61.300 0.031 0.000 1.111 69 I CB 2.219 40.250 38.000 0.051 0.000 1.236 69 I HN 0.149 nan 8.210 nan 0.000 0.452 70 P HA -0.012 nan 4.420 nan 0.000 0.265 70 P C 0.974 178.286 177.300 0.021 0.000 1.193 70 P CA 0.033 63.143 63.100 0.017 0.000 0.765 70 P CB 0.874 32.582 31.700 0.013 0.000 0.823 71 V N 3.441 123.366 119.914 0.019 0.000 2.759 71 V HA -0.223 3.897 4.120 -0.000 0.000 0.256 71 V C 2.192 178.297 176.094 0.019 0.000 1.080 71 V CA 2.252 64.564 62.300 0.021 0.000 1.101 71 V CB -1.345 30.489 31.823 0.018 0.000 0.698 71 V HN 0.672 nan 8.190 nan 0.000 0.477 72 A N -0.468 122.362 122.820 0.016 0.000 2.131 72 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 72 A C 2.421 180.016 177.584 0.018 0.000 1.158 72 A CA 1.916 53.962 52.037 0.015 0.000 0.665 72 A CB -0.527 18.480 19.000 0.012 0.000 0.795 72 A HN 0.518 nan 8.150 nan 0.000 0.460 73 S N -0.600 115.113 115.700 0.022 0.000 2.419 73 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 73 S C 1.745 176.361 174.600 0.027 0.000 1.019 73 S CA 1.295 59.511 58.200 0.026 0.000 0.982 73 S CB -0.353 62.867 63.200 0.033 0.000 0.789 73 S HN 0.412 nan 8.310 nan 0.000 0.490 74 V N 2.149 122.078 119.914 0.025 0.000 2.594 74 V HA -0.135 3.985 4.120 -0.000 0.000 0.253 74 V C 1.168 177.274 176.094 0.019 0.000 1.069 74 V CA 1.471 63.785 62.300 0.023 0.000 1.082 74 V CB -0.406 31.430 31.823 0.022 0.000 0.680 74 V HN 0.487 nan 8.190 nan 0.000 0.469 75 D N -0.342 120.069 120.400 0.017 0.000 2.388 75 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 75 D C 0.837 177.146 176.300 0.015 0.000 1.133 75 D CA 0.061 54.070 54.000 0.015 0.000 0.831 75 D CB 0.364 41.171 40.800 0.012 0.000 0.962 75 D HN 0.335 nan 8.370 nan 0.000 0.502 76 K N 0.715 121.126 120.400 0.018 0.000 2.676 76 K HA 0.272 4.592 4.320 -0.000 0.000 0.205 76 K C 0.287 176.900 176.600 0.021 0.000 1.084 76 K CA -0.234 56.064 56.287 0.018 0.000 1.057 76 K CB 1.274 33.785 32.500 0.018 0.000 0.791 76 K HN 0.107 nan 8.250 nan 0.000 0.484 77 L N 1.374 122.610 121.223 0.021 0.000 2.375 77 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 77 L C 1.016 177.897 176.870 0.019 0.000 1.107 77 L CA -0.615 54.238 54.840 0.023 0.000 0.806 77 L CB 0.733 42.806 42.059 0.023 0.000 1.146 77 L HN -0.061 nan 8.230 nan 0.000 0.447 78 R N 1.328 121.840 120.500 0.020 0.000 2.861 78 R HA 0.080 4.420 4.340 -0.000 0.000 0.268 78 R C -0.092 176.216 176.300 0.013 0.000 1.027 78 R CA -0.605 55.505 56.100 0.017 0.000 1.163 78 R CB 0.242 30.553 30.300 0.019 0.000 1.060 78 R HN 0.348 nan 8.270 nan 0.000 0.483 79 K N 2.312 122.718 120.400 0.010 0.000 2.484 79 K HA -0.099 4.221 4.320 -0.000 0.000 0.280 79 K C -0.197 176.406 176.600 0.005 0.000 1.013 79 K CA 0.766 57.057 56.287 0.007 0.000 1.029 79 K CB 0.108 32.611 32.500 0.005 0.000 0.902 79 K HN 0.595 nan 8.250 nan 0.000 0.481 80 D N 1.343 121.745 120.400 0.003 0.000 3.012 80 D HA -0.178 4.462 4.640 -0.000 0.000 0.222 80 D C -0.231 176.068 176.300 -0.001 0.000 1.167 80 D CA 1.148 55.148 54.000 -0.000 0.000 0.854 80 D CB -0.441 40.358 40.800 -0.003 0.000 1.107 80 D HN 0.458 nan 8.370 nan 0.000 0.421 81 Q N 0.093 119.896 119.800 0.004 0.000 2.306 81 Q HA 0.406 4.746 4.340 -0.000 0.000 0.265 81 Q C 1.045 177.050 176.000 0.009 0.000 1.022 81 Q CA -0.370 55.436 55.803 0.006 0.000 0.853 81 Q CB 1.858 30.605 28.738 0.014 0.000 1.327 81 Q HN 0.176 nan 8.270 nan 0.000 0.449 82 D N 0.094 120.499 120.400 0.008 0.000 2.479 82 D HA 0.013 4.653 4.640 -0.000 0.000 0.216 82 D C 0.244 176.563 176.300 0.031 0.000 1.110 82 D CA -0.281 53.727 54.000 0.014 0.000 0.841 82 D CB 0.167 40.968 40.800 0.003 0.000 1.040 82 D HN 0.244 nan 8.370 nan 0.000 0.505 83 L N 1.831 123.078 121.223 0.039 0.000 2.515 83 L HA 0.244 4.584 4.340 -0.000 0.000 0.281 83 L C 0.947 177.867 176.870 0.083 0.000 1.131 83 L CA 0.054 54.939 54.840 0.075 0.000 0.905 83 L CB -0.104 42.008 42.059 0.088 0.000 1.246 83 L HN -0.032 nan 8.230 nan 0.000 0.463 84 I N 4.303 124.924 120.570 0.086 0.000 2.277 84 I HA -0.028 4.142 4.170 -0.000 0.000 0.243 84 I C 0.492 176.671 176.117 0.102 0.000 1.094 84 I CA 0.759 62.108 61.300 0.082 0.000 1.393 84 I CB -0.008 38.036 38.000 0.072 0.000 1.078 84 I HN 0.483 nan 8.210 nan 0.000 0.417 85 L N -0.026 121.273 121.223 0.126 0.000 2.526 85 L HA 0.681 5.021 4.340 -0.000 0.000 0.263 85 L C -0.985 175.972 176.870 0.145 0.000 0.943 85 L CA -0.491 54.431 54.840 0.136 0.000 0.859 85 L CB 1.921 44.060 42.059 0.134 0.000 1.313 85 L HN -0.004 nan 8.230 nan 0.000 0.406 86 G N 0.168 109.067 108.800 0.165 0.000 2.612 86 G HA2 0.458 4.418 3.960 -0.000 0.000 0.298 86 G HA3 0.458 4.418 3.960 -0.000 0.000 0.298 86 G C 0.236 175.166 174.900 0.050 0.000 1.336 86 G CA 0.232 45.400 45.100 0.114 0.000 0.953 86 G HN 0.647 nan 8.290 nan 0.000 0.482 87 T N -1.203 113.186 114.554 -0.275 0.000 3.040 87 T HA 0.378 4.728 4.350 -0.000 0.000 0.250 87 T C 0.593 175.317 174.700 0.041 0.000 1.058 87 T CA 0.123 62.137 62.100 -0.143 0.000 0.988 87 T CB -0.206 68.428 68.868 -0.389 0.000 0.993 87 T HN 0.220 nan 8.240 nan 0.000 0.519 88 L N 1.279 122.512 121.223 0.017 0.000 2.370 88 L HA 0.577 4.917 4.340 -0.000 0.000 0.266 88 L C -2.705 173.957 176.870 -0.347 0.000 1.002 88 L CA -2.876 51.934 54.840 -0.049 0.000 0.818 88 L CB 2.359 44.438 42.059 0.033 0.000 1.325 88 L HN -0.146 nan 8.230 nan 0.000 0.418 89 P HA 0.057 nan 4.420 nan 0.000 0.270 89 P C 0.024 177.152 177.300 -0.287 0.000 1.223 89 P CA -0.139 62.527 63.100 -0.724 0.000 0.785 89 P CB 0.782 32.178 31.700 -0.507 0.000 0.923 90 A N 2.125 124.817 122.820 -0.212 0.000 2.067 90 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 90 A C 1.577 179.086 177.584 -0.125 0.000 1.156 90 A CA 1.414 53.363 52.037 -0.147 0.000 0.683 90 A CB -1.456 17.470 19.000 -0.124 0.000 0.808 90 A HN 0.792 nan 8.150 nan 0.000 0.455 91 N N 0.047 118.678 118.700 -0.116 0.000 2.515 91 N HA -0.018 4.722 4.740 -0.000 0.000 0.191 91 N C 0.391 175.855 175.510 -0.077 0.000 1.182 91 N CA 0.605 53.603 53.050 -0.086 0.000 0.879 91 N CB -0.046 38.400 38.487 -0.068 0.000 0.984 91 N HN 0.327 nan 8.380 nan 0.000 0.453 92 S N -0.501 115.148 115.700 -0.085 0.000 2.541 92 S HA 0.214 4.684 4.470 -0.000 0.000 0.283 92 S C -0.153 174.415 174.600 -0.055 0.000 1.196 92 S CA -0.975 57.186 58.200 -0.065 0.000 1.062 92 S CB 1.658 64.816 63.200 -0.070 0.000 1.009 92 S HN 0.243 nan 8.310 nan 0.000 0.502 93 E N 1.446 121.620 120.200 -0.044 0.000 2.502 93 E HA -0.011 4.339 4.350 -0.000 0.000 0.261 93 E C -0.275 176.299 176.600 -0.043 0.000 0.974 93 E CA 0.665 57.041 56.400 -0.040 0.000 0.936 93 E CB -0.105 29.578 29.700 -0.030 0.000 0.926 93 E HN 0.626 nan 8.360 nan 0.000 0.459 94 D N 2.510 122.883 120.400 -0.046 0.000 2.702 94 D HA -0.313 4.327 4.640 -0.000 0.000 0.233 94 D C 0.758 177.032 176.300 -0.044 0.000 1.164 94 D CA 0.772 54.742 54.000 -0.049 0.000 0.638 94 D CB -1.273 39.499 40.800 -0.048 0.000 1.041 94 D HN 0.532 nan 8.370 nan 0.000 0.422 95 A N 0.479 123.275 122.820 -0.041 0.000 1.873 95 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 95 A C 2.481 180.130 177.584 0.110 0.000 1.193 95 A CA 2.379 54.436 52.037 0.034 0.000 0.629 95 A CB -0.773 18.215 19.000 -0.020 0.000 0.826 95 A HN 0.475 nan 8.150 nan 0.000 0.447 96 G N -1.381 107.367 108.800 -0.086 0.000 2.509 96 G HA2 0.157 4.117 3.960 -0.000 0.000 0.218 96 G HA3 0.157 4.117 3.960 -0.000 0.000 0.218 96 G C 1.375 176.303 174.900 0.046 0.000 1.124 96 G CA 1.098 46.139 45.100 -0.098 0.000 0.776 96 G HN 0.868 nan 8.290 nan 0.000 0.547 97 A N -0.367 122.446 122.820 -0.012 0.000 2.218 97 A HA 0.389 4.709 4.320 -0.000 0.000 0.209 97 A C 2.240 179.687 177.584 -0.230 0.000 1.168 97 A CA 0.611 52.614 52.037 -0.058 0.000 0.804 97 A CB 0.051 19.018 19.000 -0.054 0.000 0.834 97 A HN 0.325 nan 8.150 nan 0.000 0.482 98 R N -1.507 118.874 120.500 -0.199 0.000 2.428 98 R HA 0.195 4.535 4.340 -0.000 0.000 0.193 98 R C 1.430 177.557 176.300 -0.288 0.000 0.852 98 R CA 0.472 56.320 56.100 -0.420 0.000 1.055 98 R CB 0.144 30.299 30.300 -0.241 0.000 1.343 98 R HN 0.391 nan 8.270 nan 0.000 0.655 99 G N 0.930 109.650 108.800 -0.133 0.000 2.508 99 G HA2 0.397 4.357 3.960 -0.000 0.000 0.278 99 G HA3 0.397 4.357 3.960 -0.000 0.000 0.278 99 G C -1.085 173.429 174.900 -0.643 0.000 1.389 99 G CA -0.464 44.348 45.100 -0.479 0.000 1.050 99 G HN 0.027 nan 8.290 nan 0.000 0.522 100 L N -0.996 119.619 121.223 -1.012 0.000 2.365 100 L HA 0.762 5.102 4.340 -0.000 0.000 0.273 100 L C -1.587 174.630 176.870 -1.087 0.000 1.000 100 L CA -0.763 53.606 54.840 -0.785 0.000 0.819 100 L CB 1.566 43.217 42.059 -0.680 0.000 1.284 100 L HN 0.357 nan 8.230 nan 0.000 0.418 101 F N 3.724 123.619 119.950 -0.091 0.000 2.561 101 F HA 0.532 5.059 4.527 -0.000 0.000 0.313 101 F C -0.580 175.211 175.800 -0.014 0.000 1.126 101 F CA -0.863 57.110 58.000 -0.045 0.000 0.918 101 F CB 2.086 41.062 39.000 -0.040 0.000 1.199 101 F HN -0.026 nan 8.300 nan 0.000 0.444 102 V N 3.904 123.918 119.914 0.167 0.000 2.334 102 V HA 0.596 4.715 4.120 -0.000 0.000 0.281 102 V C -0.245 175.919 176.094 0.117 0.000 1.016 102 V CA -0.750 61.623 62.300 0.122 0.000 0.832 102 V CB 1.302 33.187 31.823 0.103 0.000 0.999 102 V HN 0.705 nan 8.190 nan 0.000 0.439 103 R N 2.901 123.456 120.500 0.092 0.000 2.686 103 R HA 0.863 5.203 4.340 -0.000 0.000 0.286 103 R C -0.724 175.603 176.300 0.045 0.000 0.969 103 R CA -0.574 55.564 56.100 0.063 0.000 0.898 103 R CB 2.523 32.849 30.300 0.044 0.000 1.183 103 R HN 0.771 nan 8.270 nan 0.000 0.456 104 A N 2.446 125.287 122.820 0.035 0.000 2.356 104 A HA 0.599 4.919 4.320 -0.000 0.000 0.310 104 A C -0.863 176.731 177.584 0.018 0.000 1.075 104 A CA -0.619 51.434 52.037 0.027 0.000 0.746 104 A CB 0.890 19.906 19.000 0.028 0.000 1.221 104 A HN 0.967 nan 8.150 nan 0.000 0.443 105 N N 0.337 119.044 118.700 0.013 0.000 3.664 105 N HA 0.277 5.016 4.740 -0.000 0.000 0.334 105 N C -0.161 175.353 175.510 0.007 0.000 1.536 105 N CA -0.378 52.676 53.050 0.007 0.000 0.649 105 N CB 0.382 38.870 38.487 0.001 0.000 3.017 105 N HN 0.225 nan 8.380 nan 0.000 0.574 106 D N -1.060 119.342 120.400 0.003 0.000 2.348 106 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 106 D C -0.053 176.249 176.300 0.004 0.000 0.998 106 D CA 0.614 54.616 54.000 0.003 0.000 0.873 106 D CB -0.016 40.784 40.800 0.001 0.000 0.925 106 D HN 0.361 nan 8.370 nan 0.000 0.524 107 D N -0.015 120.388 120.400 0.004 0.000 2.347 107 D HA 0.121 4.761 4.640 -0.000 0.000 0.213 107 D C 1.408 177.713 176.300 0.009 0.000 0.985 107 D CA 0.538 54.541 54.000 0.005 0.000 0.879 107 D CB 0.901 41.703 40.800 0.004 0.000 0.919 107 D HN 0.264 nan 8.370 nan 0.000 0.526 108 G N 0.078 108.884 108.800 0.011 0.000 2.443 108 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.209 108 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.209 108 G C -1.331 173.580 174.900 0.019 0.000 1.176 108 G CA -0.325 44.783 45.100 0.014 0.000 1.074 108 G HN 0.186 nan 8.290 nan 0.000 0.577 109 L N 1.356 122.592 121.223 0.022 0.000 2.313 109 L HA 0.839 5.179 4.340 -0.000 0.000 0.283 109 L C -0.675 176.214 176.870 0.032 0.000 1.013 109 L CA -0.379 54.479 54.840 0.030 0.000 0.816 109 L CB 1.019 43.097 42.059 0.031 0.000 1.236 109 L HN 0.777 nan 8.230 nan 0.000 0.419 110 Q N 5.313 125.137 119.800 0.039 0.000 2.337 110 Q HA 0.672 5.012 4.340 -0.000 0.000 0.270 110 Q C -1.071 174.965 176.000 0.060 0.000 1.043 110 Q CA -0.114 55.714 55.803 0.042 0.000 0.794 110 Q CB 3.114 31.872 28.738 0.034 0.000 1.281 110 Q HN 0.583 nan 8.270 nan 0.000 0.446 111 I N 0.933 121.539 120.570 0.061 0.000 2.465 111 I HA 0.574 4.744 4.170 -0.000 0.000 0.291 111 I C -0.479 175.679 176.117 0.068 0.000 1.014 111 I CA -0.757 60.585 61.300 0.070 0.000 1.093 111 I CB 2.309 40.346 38.000 0.062 0.000 1.267 111 I HN 0.417 nan 8.210 nan 0.000 0.431 112 T N 3.651 118.258 114.554 0.088 0.000 2.886 112 T HA 0.508 4.858 4.350 -0.000 0.000 0.292 112 T C -1.200 173.531 174.700 0.053 0.000 1.012 112 T CA -0.379 61.777 62.100 0.093 0.000 0.982 112 T CB 1.567 70.517 68.868 0.136 0.000 1.018 112 T HN 0.594 nan 8.240 nan 0.000 0.451 113 S N 2.900 118.623 115.700 0.038 0.000 2.614 113 S HA 0.388 4.858 4.470 -0.000 0.000 0.288 113 S C -0.368 174.287 174.600 0.091 0.000 1.137 113 S CA -0.362 57.838 58.200 -0.001 0.000 0.992 113 S CB 0.510 63.696 63.200 -0.024 0.000 1.026 113 S HN 0.949 nan 8.310 nan 0.000 0.486 114 H N 2.954 121.999 119.070 -0.042 0.000 2.557 114 H HA -0.240 4.316 4.556 -0.000 0.000 0.319 114 H C 1.235 176.574 175.328 0.019 0.000 1.102 114 H CA 1.999 58.040 56.048 -0.011 0.000 1.126 114 H CB -1.122 28.628 29.762 -0.021 0.000 1.498 114 H HN 1.569 nan 8.280 nan 0.000 0.411 115 G N 0.252 109.109 108.800 0.096 0.000 2.267 115 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 115 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 115 G C 0.240 175.190 174.900 0.083 0.000 0.998 115 G CA 0.708 45.860 45.100 0.087 0.000 0.620 115 G HN 0.565 nan 8.290 nan 0.000 0.529 116 E N 0.072 120.328 120.200 0.092 0.000 2.259 116 E HA 0.586 4.936 4.350 -0.000 0.000 0.281 116 E C 0.285 176.918 176.600 0.055 0.000 1.027 116 E CA -0.774 55.665 56.400 0.064 0.000 0.838 116 E CB 0.997 30.730 29.700 0.056 0.000 1.066 116 E HN 0.354 nan 8.360 nan 0.000 0.401 117 L N 5.315 126.564 121.223 0.044 0.000 2.500 117 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 117 L C 0.102 176.994 176.870 0.037 0.000 1.149 117 L CA 0.550 55.414 54.840 0.040 0.000 0.897 117 L CB 0.626 42.704 42.059 0.031 0.000 1.178 117 L HN 0.593 nan 8.230 nan 0.000 0.473 118 V N 5.622 125.560 119.914 0.040 0.000 3.263 118 V HA 0.250 4.370 4.120 -0.000 0.000 0.248 118 V C 0.501 176.617 176.094 0.036 0.000 1.145 118 V CA 0.163 62.485 62.300 0.038 0.000 1.107 118 V CB 0.045 31.892 31.823 0.040 0.000 0.797 118 V HN 0.648 nan 8.190 nan 0.000 0.467 119 L N 0.767 122.013 121.223 0.038 0.000 2.592 119 L HA 0.502 4.842 4.340 -0.000 0.000 0.258 119 L C -2.519 174.371 176.870 0.033 0.000 0.926 119 L CA -0.272 54.589 54.840 0.035 0.000 0.885 119 L CB 2.545 44.628 42.059 0.040 0.000 1.380 119 L HN 0.170 nan 8.230 nan 0.000 0.415 120 D N 4.592 125.009 120.400 0.028 0.000 2.478 120 D HA 0.412 5.052 4.640 -0.000 0.000 0.240 120 D C -1.581 174.732 176.300 0.021 0.000 1.364 120 D CA -0.085 53.930 54.000 0.025 0.000 0.987 120 D CB 1.139 41.952 40.800 0.021 0.000 1.328 120 D HN 0.347 nan 8.370 nan 0.000 0.584 121 L N 2.674 123.910 121.223 0.022 0.000 2.313 121 L HA 0.474 4.814 4.340 -0.000 0.000 0.283 121 L C 0.992 177.872 176.870 0.017 0.000 1.013 121 L CA -0.928 53.923 54.840 0.019 0.000 0.816 121 L CB 1.719 43.791 42.059 0.020 0.000 1.236 121 L HN 0.404 nan 8.230 nan 0.000 0.419 122 S N 1.509 117.218 115.700 0.014 0.000 2.600 122 S HA 0.125 4.595 4.470 -0.000 0.000 0.265 122 S C 0.922 175.529 174.600 0.011 0.000 1.325 122 S CA -0.509 57.698 58.200 0.012 0.000 1.002 122 S CB 1.359 64.565 63.200 0.010 0.000 0.921 122 S HN 0.636 nan 8.310 nan 0.000 0.554 123 K N 0.572 120.978 120.400 0.010 0.000 2.147 123 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 123 K C 2.386 178.991 176.600 0.009 0.000 1.049 123 K CA 1.406 57.699 56.287 0.010 0.000 0.936 123 K CB -0.243 32.262 32.500 0.008 0.000 0.722 123 K HN 0.728 nan 8.250 nan 0.000 0.446 124 R N 0.561 121.066 120.500 0.008 0.000 2.066 124 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 124 R C 1.769 178.074 176.300 0.008 0.000 1.131 124 R CA 1.912 58.017 56.100 0.008 0.000 0.955 124 R CB -0.092 30.212 30.300 0.007 0.000 0.851 124 R HN 0.199 nan 8.270 nan 0.000 0.432 125 E N 0.484 120.690 120.200 0.009 0.000 2.058 125 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 125 E C 2.048 178.655 176.600 0.011 0.000 0.997 125 E CA 1.730 58.136 56.400 0.010 0.000 0.801 125 E CB -0.167 29.540 29.700 0.012 0.000 0.746 125 E HN 0.311 nan 8.360 nan 0.000 0.450 126 L N 0.330 121.560 121.223 0.012 0.000 2.043 126 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 126 L C 2.425 179.301 176.870 0.011 0.000 1.075 126 L CA 1.223 56.070 54.840 0.013 0.000 0.752 126 L CB -0.426 41.641 42.059 0.014 0.000 0.891 126 L HN 0.191 nan 8.230 nan 0.000 0.432 127 A N -1.480 121.346 122.820 0.010 0.000 2.119 127 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 127 A C 1.991 179.580 177.584 0.008 0.000 1.153 127 A CA 0.856 52.898 52.037 0.008 0.000 0.692 127 A CB -0.125 18.880 19.000 0.007 0.000 0.799 127 A HN 0.389 nan 8.150 nan 0.000 0.458 128 Q N -0.860 118.944 119.800 0.008 0.000 2.360 128 Q HA 0.231 4.571 4.340 -0.000 0.000 0.202 128 Q C -0.473 175.532 176.000 0.008 0.000 0.915 128 Q CA 0.063 55.871 55.803 0.007 0.000 0.943 128 Q CB 0.043 28.786 28.738 0.007 0.000 1.064 128 Q HN 0.411 nan 8.270 nan 0.000 0.511 129 L N 1.853 123.082 121.223 0.009 0.000 2.375 129 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 129 L C -1.978 174.897 176.870 0.008 0.000 1.107 129 L CA -2.002 52.843 54.840 0.009 0.000 0.806 129 L CB 0.116 42.181 42.059 0.011 0.000 1.146 129 L HN -0.072 nan 8.230 nan 0.000 0.447 130 P HA 0.136 nan 4.420 nan 0.000 0.269 130 P C 0.065 177.370 177.300 0.007 0.000 1.209 130 P CA -0.161 62.943 63.100 0.007 0.000 0.776 130 P CB 0.596 32.300 31.700 0.006 0.000 0.876 131 A N 2.548 125.372 122.820 0.007 0.000 1.978 131 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 131 A C 1.160 178.748 177.584 0.007 0.000 1.170 131 A CA 2.087 54.128 52.037 0.007 0.000 0.636 131 A CB -1.062 17.942 19.000 0.006 0.000 0.810 131 A HN 0.694 nan 8.150 nan 0.000 0.448 132 D N -0.797 119.607 120.400 0.006 0.000 2.525 132 D HA 0.500 5.140 4.640 -0.000 0.000 0.229 132 D C 0.392 176.696 176.300 0.007 0.000 1.202 132 D CA 0.178 54.181 54.000 0.006 0.000 0.828 132 D CB -0.645 40.157 40.800 0.004 0.000 1.008 132 D HN 0.397 nan 8.370 nan 0.000 0.493 133 A N 0.049 122.874 122.820 0.008 0.000 2.492 133 A HA 0.462 4.782 4.320 -0.000 0.000 0.236 133 A C 0.420 178.011 177.584 0.011 0.000 1.078 133 A CA 0.097 52.139 52.037 0.010 0.000 0.773 133 A CB 0.225 19.232 19.000 0.011 0.000 1.023 133 A HN 0.224 nan 8.150 nan 0.000 0.504 134 T N 2.233 116.794 114.554 0.012 0.000 2.886 134 T HA 0.453 4.802 4.350 -0.000 0.000 0.292 134 T C -0.318 174.393 174.700 0.018 0.000 1.012 134 T CA -0.330 61.778 62.100 0.013 0.000 0.982 134 T CB 0.857 69.730 68.868 0.008 0.000 1.018 134 T HN 0.420 nan 8.240 nan 0.000 0.451 135 I N 2.967 123.551 120.570 0.024 0.000 2.352 135 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 135 I C 0.612 176.748 176.117 0.031 0.000 1.036 135 I CA -0.544 60.775 61.300 0.031 0.000 1.336 135 I CB 0.583 38.607 38.000 0.041 0.000 1.407 135 I HN 0.688 nan 8.210 nan 0.000 0.497 136 A N 8.304 131.142 122.820 0.030 0.000 2.304 136 A HA 0.826 5.146 4.320 -0.000 0.000 0.323 136 A C -0.434 177.177 177.584 0.045 0.000 1.195 136 A CA -0.485 51.568 52.037 0.027 0.000 0.826 136 A CB 0.763 19.773 19.000 0.017 0.000 1.184 136 A HN 0.644 nan 8.150 nan 0.000 0.496 137 I N 1.833 122.436 120.570 0.055 0.000 2.466 137 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 137 I C 0.107 176.275 176.117 0.084 0.000 1.026 137 I CA -0.319 61.038 61.300 0.096 0.000 1.078 137 I CB 2.304 40.416 38.000 0.187 0.000 1.249 137 I HN 0.532 nan 8.210 nan 0.000 0.429 138 S N 5.394 121.145 115.700 0.084 0.000 2.640 138 S HA 0.799 5.269 4.470 -0.000 0.000 0.320 138 S C -0.582 174.083 174.600 0.109 0.000 1.097 138 S CA -0.465 57.783 58.200 0.080 0.000 1.092 138 S CB 1.172 64.396 63.200 0.041 0.000 0.988 138 S HN 0.703 nan 8.310 nan 0.000 0.470 139 A N 4.308 127.229 122.820 0.168 0.000 2.249 139 A HA 0.719 5.039 4.320 -0.000 0.000 0.314 139 A C 0.252 177.895 177.584 0.098 0.000 1.290 139 A CA -0.447 51.671 52.037 0.135 0.000 0.893 139 A CB 0.912 20.004 19.000 0.152 0.000 1.165 139 A HN 0.739 nan 8.150 nan 0.000 0.530 140 T N 0.264 114.854 114.554 0.060 0.000 2.864 140 T HA 0.297 4.646 4.350 -0.000 0.000 0.289 140 T C 1.125 175.841 174.700 0.028 0.000 1.082 140 T CA -0.334 61.791 62.100 0.041 0.000 1.009 140 T CB 1.640 70.527 68.868 0.032 0.000 1.234 140 T HN 0.777 nan 8.240 nan 0.000 0.526 141 E N 0.181 120.393 120.200 0.019 0.000 2.110 141 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 141 E C 0.731 177.333 176.600 0.004 0.000 0.988 141 E CA 1.403 57.808 56.400 0.009 0.000 0.804 141 E CB 0.121 29.826 29.700 0.007 0.000 0.745 141 E HN 0.458 nan 8.360 nan 0.000 0.458 142 D N 0.428 120.832 120.400 0.007 0.000 2.149 142 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 142 D C 0.206 176.510 176.300 0.007 0.000 0.972 142 D CA 1.188 55.191 54.000 0.006 0.000 0.835 142 D CB 0.222 41.027 40.800 0.008 0.000 0.966 142 D HN 0.438 nan 8.370 nan 0.000 0.476 143 E N -2.967 117.240 120.200 0.013 0.000 2.398 143 E HA 0.344 4.694 4.350 -0.000 0.000 0.280 143 E C -1.497 175.119 176.600 0.026 0.000 1.122 143 E CA -0.852 55.557 56.400 0.016 0.000 0.873 143 E CB 0.728 30.437 29.700 0.015 0.000 1.294 143 E HN -0.285 nan 8.360 nan 0.000 0.435 144 T N 1.806 116.378 114.554 0.029 0.000 2.833 144 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 144 T C -0.642 174.082 174.700 0.040 0.000 1.015 144 T CA -0.423 61.702 62.100 0.042 0.000 0.963 144 T CB 1.097 69.990 68.868 0.042 0.000 0.955 144 T HN 0.564 nan 8.240 nan 0.000 0.449 145 T N 0.629 115.210 114.554 0.045 0.000 2.925 145 T HA 0.893 5.243 4.350 -0.000 0.000 0.285 145 T C -0.416 174.314 174.700 0.049 0.000 1.021 145 T CA -0.822 61.301 62.100 0.039 0.000 1.042 145 T CB 1.763 70.650 68.868 0.032 0.000 1.037 145 T HN 0.701 nan 8.240 nan 0.000 0.481 146 A N 0.774 123.620 122.820 0.043 0.000 2.587 146 A HA 1.040 5.360 4.320 -0.000 0.000 0.293 146 A C -0.025 177.582 177.584 0.037 0.000 1.087 146 A CA -0.377 51.689 52.037 0.048 0.000 0.692 146 A CB 1.468 20.501 19.000 0.055 0.000 1.291 146 A HN 1.966 nan 8.150 nan 0.000 0.407 147 G N -0.359 108.463 108.800 0.036 0.000 2.316 147 G HA2 0.491 4.451 3.960 -0.000 0.000 0.296 147 G HA3 0.491 4.451 3.960 -0.000 0.000 0.296 147 G C -1.544 173.372 174.900 0.026 0.000 1.399 147 G CA -0.789 44.329 45.100 0.029 0.000 0.833 147 G HN 0.701 nan 8.290 nan 0.000 0.565 148 I N 1.326 121.909 120.570 0.022 0.000 2.471 148 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 148 I C 1.024 177.150 176.117 0.015 0.000 1.079 148 I CA -0.307 61.004 61.300 0.019 0.000 1.398 148 I CB 0.971 38.980 38.000 0.016 0.000 1.403 148 I HN 0.649 nan 8.210 nan 0.000 0.530 149 E N 4.392 124.600 120.200 0.014 0.000 2.415 149 E HA 0.215 4.565 4.350 -0.000 0.000 0.263 149 E C 0.993 177.598 176.600 0.008 0.000 0.995 149 E CA 0.643 57.049 56.400 0.011 0.000 0.915 149 E CB 0.370 30.075 29.700 0.008 0.000 0.951 149 E HN 0.880 nan 8.360 nan 0.000 0.449 150 G N 4.214 113.019 108.800 0.008 0.000 2.176 150 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 150 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 150 G C -0.230 174.675 174.900 0.007 0.000 1.024 150 G CA 0.414 45.518 45.100 0.006 0.000 0.755 150 G HN 0.630 nan 8.290 nan 0.000 0.507 151 D N -0.333 120.073 120.400 0.009 0.000 2.364 151 D HA 0.387 5.027 4.640 -0.000 0.000 0.251 151 D C 0.770 177.077 176.300 0.010 0.000 1.282 151 D CA -0.603 53.403 54.000 0.009 0.000 0.927 151 D CB 0.541 41.347 40.800 0.010 0.000 1.267 151 D HN -0.039 nan 8.370 nan 0.000 0.531 152 D N 0.210 120.615 120.400 0.009 0.000 2.263 152 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 152 D C 1.921 178.227 176.300 0.010 0.000 0.971 152 D CA 0.921 54.927 54.000 0.009 0.000 0.867 152 D CB 0.232 41.037 40.800 0.008 0.000 0.929 152 D HN 0.416 nan 8.370 nan 0.000 0.492 153 S N -0.708 114.998 115.700 0.010 0.000 2.481 153 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 153 S C 1.937 176.544 174.600 0.011 0.000 0.996 153 S CA 1.314 59.520 58.200 0.010 0.000 0.942 153 S CB -0.472 62.733 63.200 0.009 0.000 0.768 153 S HN 0.367 nan 8.310 nan 0.000 0.520 154 T N -1.036 113.526 114.554 0.013 0.000 3.037 154 T HA 0.107 4.457 4.350 -0.000 0.000 0.251 154 T C 0.655 175.365 174.700 0.017 0.000 1.079 154 T CA 0.146 62.255 62.100 0.015 0.000 1.067 154 T CB -0.824 68.053 68.868 0.016 0.000 0.948 154 T HN 0.271 nan 8.240 nan 0.000 0.496 155 T N 3.699 118.263 114.554 0.017 0.000 2.829 155 T HA 0.215 4.565 4.350 -0.000 0.000 0.293 155 T C -0.333 174.379 174.700 0.018 0.000 0.970 155 T CA 0.047 62.158 62.100 0.018 0.000 1.168 155 T CB 0.415 69.293 68.868 0.016 0.000 0.911 155 T HN 0.291 nan 8.240 nan 0.000 0.535 156 E N 2.302 122.515 120.200 0.022 0.000 2.212 156 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 156 E C -0.021 176.592 176.600 0.023 0.000 0.902 156 E CA -0.621 55.792 56.400 0.021 0.000 0.779 156 E CB 2.093 31.807 29.700 0.023 0.000 1.172 156 E HN 0.714 nan 8.360 nan 0.000 0.409 157 T N -1.283 113.283 114.554 0.020 0.000 2.928 157 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 157 T C -0.659 174.051 174.700 0.018 0.000 1.000 157 T CA -0.708 61.404 62.100 0.020 0.000 0.989 157 T CB 0.859 69.738 68.868 0.018 0.000 1.005 157 T HN 0.051 nan 8.240 nan 0.000 0.442 158 V N 4.395 124.320 119.914 0.019 0.000 2.406 158 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 158 V C 0.943 177.043 176.094 0.011 0.000 1.043 158 V CA -0.366 61.942 62.300 0.015 0.000 0.915 158 V CB 0.939 32.771 31.823 0.016 0.000 0.988 158 V HN 1.043 nan 8.190 nan 0.000 0.466 159 E N 4.528 124.732 120.200 0.007 0.000 2.311 159 E HA 0.213 4.563 4.350 -0.000 0.000 0.198 159 E C 0.109 176.708 176.600 -0.001 0.000 1.115 159 E CA -0.059 56.344 56.400 0.004 0.000 1.140 159 E CB 0.203 29.906 29.700 0.005 0.000 1.204 159 E HN 0.581 nan 8.360 nan 0.000 0.446 160 R N 0.015 120.512 120.500 -0.004 0.000 2.837 160 R HA 0.221 4.561 4.340 -0.000 0.000 0.271 160 R C -0.815 175.473 176.300 -0.019 0.000 0.993 160 R CA -1.090 55.002 56.100 -0.015 0.000 0.931 160 R CB 0.867 31.154 30.300 -0.022 0.000 1.206 160 R HN -0.055 nan 8.270 nan 0.000 0.474 161 D N 2.067 122.449 120.400 -0.031 0.000 2.356 161 D HA 0.036 4.676 4.640 -0.000 0.000 0.272 161 D C 0.358 176.613 176.300 -0.076 0.000 1.337 161 D CA 0.151 54.126 54.000 -0.042 0.000 0.970 161 D CB 0.669 41.441 40.800 -0.046 0.000 1.092 161 D HN 0.399 nan 8.370 nan 0.000 0.516 162 V N 1.994 121.879 119.914 -0.048 0.000 2.854 162 V HA 0.380 4.500 4.120 -0.000 0.000 0.366 162 V C 0.759 176.854 176.094 0.003 0.000 1.322 162 V CA -0.873 61.397 62.300 -0.050 0.000 1.243 162 V CB -0.589 31.234 31.823 -0.000 0.000 1.337 162 V HN 0.208 nan 8.190 nan 0.000 0.585 163 R N 2.869 123.366 120.500 -0.004 0.000 2.623 163 R HA 0.295 4.635 4.340 -0.000 0.000 0.271 163 R C -2.189 174.152 176.300 0.068 0.000 1.043 163 R CA -1.112 55.006 56.100 0.030 0.000 1.083 163 R CB 0.646 30.967 30.300 0.036 0.000 0.974 163 R HN 0.371 nan 8.270 nan 0.000 0.436 164 P HA 0.048 nan 4.420 nan 0.000 0.274 164 P C -0.321 176.949 177.300 -0.051 0.000 1.231 164 P CA -0.123 62.931 63.100 -0.077 0.000 0.790 164 P CB 0.636 32.158 31.700 -0.296 0.000 0.951 165 I N 2.744 123.261 120.570 -0.088 0.000 2.496 165 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 165 I C 1.134 177.114 176.117 -0.228 0.000 1.080 165 I CA 0.031 61.254 61.300 -0.128 0.000 1.404 165 I CB -0.326 37.604 38.000 -0.118 0.000 1.403 165 I HN 0.320 nan 8.210 nan 0.000 0.539 169 I N 0.965 121.193 120.570 -0.569 0.000 2.439 169 I HA 0.480 4.650 4.170 -0.000 0.000 0.285 169 I C -1.316 174.463 176.117 -0.564 0.000 1.021 169 I CA -0.989 60.096 61.300 -0.358 0.000 1.091 169 I CB 0.813 38.753 38.000 -0.099 0.000 1.242 169 I HN 0.443 nan 8.210 nan 0.000 0.439 170 Y N 3.386 123.713 120.300 0.045 0.000 2.468 170 Y HA 0.722 5.272 4.550 -0.000 0.000 0.342 170 Y C 0.658 176.595 175.900 0.062 0.000 1.021 170 Y CA -0.769 57.362 58.100 0.051 0.000 1.079 170 Y CB 2.286 40.780 38.460 0.058 0.000 1.226 170 Y HN 0.502 nan 8.280 nan 0.000 0.460 171 T N 0.921 115.594 114.554 0.197 0.000 2.885 171 T HA 0.309 4.659 4.350 -0.000 0.000 0.322 171 T C -0.803 173.960 174.700 0.105 0.000 1.387 171 T CA -0.697 61.480 62.100 0.129 0.000 1.041 171 T CB 1.108 70.027 68.868 0.084 0.000 1.287 171 T HN 0.705 nan 8.240 nan 0.000 0.491 172 E N 2.904 123.153 120.200 0.082 0.000 2.651 172 E HA 0.241 4.591 4.350 -0.000 0.000 0.208 172 E C 0.046 176.674 176.600 0.046 0.000 0.997 172 E CA -0.190 56.245 56.400 0.058 0.000 1.020 172 E CB 0.407 30.135 29.700 0.047 0.000 1.052 172 E HN 0.540 nan 8.360 nan 0.000 0.465 173 L N 1.911 123.163 121.223 0.048 0.000 2.453 173 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 173 L C 0.903 177.791 176.870 0.031 0.000 1.182 173 L CA 0.181 55.044 54.840 0.038 0.000 0.858 173 L CB 0.228 42.309 42.059 0.038 0.000 1.120 173 L HN -0.089 nan 8.230 nan 0.000 0.474 174 E N 1.681 121.896 120.200 0.025 0.000 2.606 174 E HA -0.097 4.253 4.350 -0.000 0.000 0.248 174 E C 1.037 177.649 176.600 0.020 0.000 1.005 174 E CA 0.331 56.743 56.400 0.021 0.000 0.946 174 E CB 0.481 30.191 29.700 0.017 0.000 0.928 174 E HN 0.735 nan 8.360 nan 0.000 0.494 175 S N 3.269 118.981 115.700 0.019 0.000 2.399 175 S HA -0.275 4.195 4.470 -0.000 0.000 0.231 175 S C 1.661 176.269 174.600 0.013 0.000 1.022 175 S CA 1.216 59.426 58.200 0.017 0.000 0.983 175 S CB -0.136 63.074 63.200 0.017 0.000 0.803 175 S HN 0.598 nan 8.310 nan 0.000 0.480 176 N N 2.911 121.619 118.700 0.012 0.000 2.171 176 N HA -0.243 4.497 4.740 -0.000 0.000 0.200 176 N C 1.482 176.998 175.510 0.010 0.000 0.991 176 N CA 2.165 55.221 53.050 0.010 0.000 0.906 176 N CB -0.920 37.574 38.487 0.011 0.000 1.060 176 N HN 0.672 nan 8.380 nan 0.000 0.510 177 A N -1.062 121.765 122.820 0.012 0.000 2.235 177 A HA 0.393 4.713 4.320 -0.000 0.000 0.208 177 A C 2.067 179.657 177.584 0.010 0.000 1.172 177 A CA 1.094 53.138 52.037 0.012 0.000 0.786 177 A CB -0.685 18.324 19.000 0.015 0.000 0.804 177 A HN 0.465 nan 8.150 nan 0.000 0.479 178 A N 0.486 123.312 122.820 0.009 0.000 1.845 178 A HA 0.127 4.447 4.320 -0.000 0.000 0.215 178 A C 2.529 180.116 177.584 0.005 0.000 1.195 178 A CA 2.000 54.042 52.037 0.008 0.000 0.616 178 A CB -1.258 17.746 19.000 0.007 0.000 0.832 178 A HN 1.103 nan 8.150 nan 0.000 0.443 179 A N 0.177 123.000 122.820 0.004 0.000 1.869 179 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 179 A C 1.763 179.348 177.584 0.002 0.000 1.203 179 A CA 2.515 54.553 52.037 0.002 0.000 0.638 179 A CB -1.128 17.874 19.000 0.002 0.000 0.831 179 A HN 0.511 nan 8.150 nan 0.000 0.450 180 D N -0.761 119.641 120.400 0.004 0.000 2.104 180 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 180 D C 1.754 178.057 176.300 0.005 0.000 0.994 180 D CA 1.053 55.055 54.000 0.004 0.000 0.830 180 D CB -0.223 40.581 40.800 0.006 0.000 0.959 180 D HN 0.256 nan 8.370 nan 0.000 0.452 181 L N 0.011 121.238 121.223 0.006 0.000 2.109 181 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 181 L C 2.220 179.092 176.870 0.004 0.000 1.086 181 L CA 1.106 55.951 54.840 0.008 0.000 0.760 181 L CB -0.820 41.247 42.059 0.012 0.000 0.910 181 L HN 0.128 nan 8.230 nan 0.000 0.437 182 L N -0.736 120.488 121.223 0.001 0.000 2.056 182 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 182 L C 2.136 179.003 176.870 -0.005 0.000 1.078 182 L CA 0.789 55.627 54.840 -0.003 0.000 0.749 182 L CB -0.556 41.501 42.059 -0.004 0.000 0.901 182 L HN 0.289 nan 8.230 nan 0.000 0.433 183 N N 0.325 119.023 118.700 -0.003 0.000 2.348 183 N HA -0.160 4.579 4.740 -0.000 0.000 0.185 183 N C 1.512 177.020 175.510 -0.004 0.000 1.019 183 N CA 1.407 54.455 53.050 -0.004 0.000 0.880 183 N CB -0.193 38.292 38.487 -0.002 0.000 0.965 183 N HN 0.336 nan 8.380 nan 0.000 0.437 184 A N -0.758 122.060 122.820 -0.002 0.000 2.275 184 A HA 0.483 4.803 4.320 -0.000 0.000 0.212 184 A C 1.255 178.837 177.584 -0.003 0.000 1.201 184 A CA 0.565 52.601 52.037 -0.001 0.000 0.843 184 A CB -0.056 18.945 19.000 0.003 0.000 0.873 184 A HN 0.257 nan 8.150 nan 0.000 0.492 185 G N -0.815 107.981 108.800 -0.006 0.000 2.164 185 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.212 185 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.212 185 G C -0.079 174.815 174.900 -0.011 0.000 1.031 185 G CA -0.003 45.090 45.100 -0.012 0.000 0.730 185 G HN 0.898 nan 8.290 nan 0.000 0.501 186 L N 1.209 122.429 121.223 -0.005 0.000 2.513 186 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 186 L C 0.230 177.094 176.870 -0.011 0.000 1.187 186 L CA 0.313 55.152 54.840 -0.001 0.000 0.895 186 L CB 0.568 42.631 42.059 0.007 0.000 1.147 186 L HN 0.443 nan 8.230 nan 0.000 0.483 187 N N 3.724 122.414 118.700 -0.015 0.000 2.636 187 N HA 0.672 5.412 4.740 -0.000 0.000 0.261 187 N C -2.129 173.352 175.510 -0.049 0.000 1.195 187 N CA -0.165 52.865 53.050 -0.032 0.000 0.902 187 N CB 1.978 40.434 38.487 -0.052 0.000 1.627 187 N HN 0.762 nan 8.380 nan 0.000 0.491 188 A N 1.857 124.645 122.820 -0.054 0.000 2.449 188 A HA 0.508 4.828 4.320 -0.000 0.000 0.302 188 A C -1.768 175.771 177.584 -0.075 0.000 1.048 188 A CA -0.536 51.421 52.037 -0.133 0.000 0.708 188 A CB 1.293 20.276 19.000 -0.028 0.000 1.274 188 A HN 0.741 nan 8.150 nan 0.000 0.410 189 H N 1.309 120.163 119.070 -0.359 0.000 2.934 189 H HA 0.555 5.111 4.556 -0.000 0.000 0.340 189 H C -1.928 173.268 175.328 -0.219 0.000 1.008 189 H CA -0.489 55.425 56.048 -0.223 0.000 1.317 189 H CB 1.859 31.512 29.762 -0.182 0.000 1.670 189 H HN 0.807 nan 8.280 nan 0.000 0.516 190 V N 5.157 124.892 119.914 -0.298 0.000 2.448 190 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 190 V C -0.598 175.295 176.094 -0.336 0.000 1.025 190 V CA -0.528 61.641 62.300 -0.218 0.000 0.859 190 V CB 1.717 33.613 31.823 0.122 0.000 0.988 190 V HN 0.737 nan 8.190 nan 0.000 0.431 191 E N 5.881 125.899 120.200 -0.303 0.000 2.115 191 E HA 0.363 4.713 4.350 -0.000 0.000 0.282 191 E C 0.240 176.788 176.600 -0.086 0.000 0.987 191 E CA -0.148 56.140 56.400 -0.187 0.000 0.797 191 E CB 2.293 31.902 29.700 -0.151 0.000 1.086 191 E HN 0.788 nan 8.360 nan 0.000 0.397 192 I N 1.736 122.247 120.570 -0.098 0.000 2.594 192 I HA -0.091 4.079 4.170 -0.000 0.000 0.237 192 I C 1.751 177.798 176.117 -0.118 0.000 1.071 192 I CA 0.695 61.908 61.300 -0.145 0.000 1.427 192 I CB 0.017 37.832 38.000 -0.309 0.000 1.218 192 I HN 0.380 nan 8.210 nan 0.000 0.444 193 N N -0.908 117.727 118.700 -0.108 0.000 2.227 193 N HA 0.166 4.906 4.740 -0.000 0.000 0.196 193 N C 0.624 176.104 175.510 -0.049 0.000 1.142 193 N CA -0.122 52.879 53.050 -0.082 0.000 0.887 193 N CB 0.772 39.203 38.487 -0.094 0.000 1.022 193 N HN 0.090 nan 8.380 nan 0.000 0.500 194 S N 0.000 115.674 115.700 -0.043 0.000 2.498 194 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 194 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 194 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517