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 3owq_1_B DATA FIRST_RESID 70 DATA SEQUENCE KKPFSVLLXG SDXXXXXXNG RADTIILATA NKQQNAVEXV SIPRDTKVXX DATA SEQUENCE XNGDIGKINA SYSNGGPSGT VSAVEKLXPG VPVDYFISIN XEGFKDLVDA DATA SEQUENCE VGGITVYNDI DLTEVNSKFV KGNITLNGTD ALQYVRIRHE DPRGDFGRQD DATA SEQUENCE RQRDVIIGIA NKVISSSGXX XXXXXXKAVG DNFQTNXTLT DITSXATNYS DATA SEQUENCE SVLKNVDSQE LKGEGEXIYS ESYGFDLYYF APDETDLERV INXFKKSLD 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 70 K HA 0.000 nan 4.320 nan 0.000 0.191 70 K C 0.000 176.743 176.600 0.239 0.000 0.988 70 K CA 0.000 56.316 56.287 0.048 0.000 0.838 70 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 71 K N 2.856 123.391 120.400 0.224 0.000 2.491 71 K HA 0.084 4.405 4.320 0.001 0.000 0.279 71 K C -2.567 174.237 176.600 0.341 0.000 1.026 71 K CA -1.320 55.099 56.287 0.221 0.000 1.070 71 K CB -0.582 32.011 32.500 0.154 0.000 0.887 71 K HN -0.020 nan 8.250 nan 0.000 0.481 72 P HA -0.030 nan 4.420 nan 0.000 0.265 72 P C -0.540 176.934 177.300 0.290 0.000 1.193 72 P CA 0.141 63.419 63.100 0.297 0.000 0.765 72 P CB 0.195 32.000 31.700 0.174 0.000 0.823 73 F N 0.039 119.988 119.950 -0.001 0.000 2.639 73 F HA 0.850 5.378 4.527 0.001 0.000 0.339 73 F C -0.460 175.330 175.800 -0.016 0.000 1.071 73 F CA -1.637 56.360 58.000 -0.005 0.000 0.994 73 F CB 0.895 39.917 39.000 0.037 0.000 1.341 73 F HN 0.304 nan 8.300 nan 0.000 0.498 74 S N 0.918 116.549 115.700 -0.115 0.000 2.548 74 S HA 0.835 5.306 4.470 0.001 0.000 0.286 74 S C -1.767 172.801 174.600 -0.053 0.000 1.098 74 S CA -0.643 57.411 58.200 -0.242 0.000 0.930 74 S CB 1.557 64.632 63.200 -0.207 0.000 1.070 74 S HN 1.363 nan 8.310 nan 0.000 0.480 75 V N 2.486 122.337 119.914 -0.105 0.000 2.925 75 V HA 0.747 4.868 4.120 0.001 0.000 0.311 75 V C -1.735 174.358 176.094 -0.000 0.000 1.104 75 V CA -0.946 61.388 62.300 0.057 0.000 0.954 75 V CB 1.986 33.870 31.823 0.101 0.000 1.022 75 V HN 1.044 nan 8.190 nan 0.000 0.427 76 L N 6.403 127.669 121.223 0.071 0.000 2.296 76 L HA 0.691 5.032 4.340 0.001 0.000 0.286 76 L C -0.672 176.250 176.870 0.088 0.000 1.023 76 L CA 0.233 55.103 54.840 0.050 0.000 0.812 76 L CB 1.206 43.301 42.059 0.059 0.000 1.223 76 L HN 0.660 nan 8.230 nan 0.000 0.421 80 S N 0.632 116.213 115.700 -0.198 0.000 4.209 80 S HA 0.876 5.347 4.470 0.001 0.000 0.225 80 S C -0.994 173.500 174.600 -0.178 0.000 1.128 80 S CA 0.692 58.728 58.200 -0.274 0.000 1.240 80 S CB 1.534 64.395 63.200 -0.566 0.000 1.892 80 S HN 1.615 nan 8.310 nan 0.000 0.639 89 G N 0.886 109.736 108.800 0.084 0.000 2.418 89 G HA2 0.392 4.353 3.960 0.001 0.000 0.276 89 G HA3 0.392 4.353 3.960 0.001 0.000 0.276 89 G C -0.389 174.514 174.900 0.005 0.000 1.442 89 G CA -0.100 45.001 45.100 0.001 0.000 1.066 89 G HN 0.495 nan 8.290 nan 0.000 0.553 90 R N -2.701 117.691 120.500 -0.181 0.000 2.664 90 R HA 0.532 4.873 4.340 0.001 0.000 0.260 90 R C -0.932 175.187 176.300 -0.303 0.000 1.062 90 R CA -0.596 55.415 56.100 -0.148 0.000 0.902 90 R CB 0.968 31.250 30.300 -0.030 0.000 1.258 90 R HN 0.811 nan 8.270 nan 0.000 0.465 91 A N 1.839 124.531 122.820 -0.214 0.000 2.500 91 A HA 0.082 4.403 4.320 0.001 0.000 0.285 91 A C 0.109 177.623 177.584 -0.116 0.000 1.183 91 A CA -0.040 51.892 52.037 -0.175 0.000 0.851 91 A CB -0.270 18.722 19.000 -0.013 0.000 1.091 91 A HN 0.747 nan 8.150 nan 0.000 0.521 92 D N 1.251 121.566 120.400 -0.141 0.000 2.360 92 D HA 0.026 4.667 4.640 0.001 0.000 0.210 92 D C 0.191 176.434 176.300 -0.095 0.000 1.047 92 D CA 1.296 55.232 54.000 -0.107 0.000 0.854 92 D CB 0.451 41.181 40.800 -0.116 0.000 0.936 92 D HN 0.683 nan 8.370 nan 0.000 0.514 93 T N -0.699 113.798 114.554 -0.095 0.000 2.991 93 T HA 0.616 4.967 4.350 0.001 0.000 0.303 93 T C -0.661 174.006 174.700 -0.055 0.000 1.015 93 T CA -0.761 61.289 62.100 -0.083 0.000 1.007 93 T CB 1.645 70.449 68.868 -0.106 0.000 1.034 93 T HN -0.223 nan 8.240 nan 0.000 0.446 94 I N 3.244 123.792 120.570 -0.037 0.000 2.499 94 I HA 0.572 4.743 4.170 0.001 0.000 0.288 94 I C -0.693 175.423 176.117 -0.001 0.000 1.048 94 I CA -0.872 60.420 61.300 -0.013 0.000 1.062 94 I CB 1.951 39.950 38.000 -0.002 0.000 1.238 94 I HN 0.718 nan 8.210 nan 0.000 0.426 95 I N 6.192 126.767 120.570 0.008 0.000 2.468 95 I HA 0.371 4.542 4.170 0.001 0.000 0.285 95 I C -0.787 175.339 176.117 0.014 0.000 1.039 95 I CA -0.592 60.722 61.300 0.024 0.000 1.074 95 I CB 1.817 39.829 38.000 0.021 0.000 1.228 95 I HN 0.347 nan 8.210 nan 0.000 0.436 96 L N 5.734 126.970 121.223 0.020 0.000 2.305 96 L HA 0.719 5.060 4.340 0.001 0.000 0.281 96 L C -0.002 176.818 176.870 -0.083 0.000 1.085 96 L CA -0.162 54.607 54.840 -0.118 0.000 0.813 96 L CB 1.365 43.239 42.059 -0.309 0.000 1.157 96 L HN 0.777 nan 8.230 nan 0.000 0.436 97 A N 3.341 126.065 122.820 -0.160 0.000 2.371 97 A HA 0.683 5.003 4.320 0.001 0.000 0.311 97 A C -0.621 176.834 177.584 -0.215 0.000 1.068 97 A CA -0.386 51.592 52.037 -0.097 0.000 0.744 97 A CB 1.776 20.730 19.000 -0.076 0.000 1.239 97 A HN 0.612 nan 8.150 nan 0.000 0.435 98 T N 1.273 115.765 114.554 -0.103 0.000 2.824 98 T HA 0.697 5.048 4.350 0.001 0.000 0.282 98 T C -0.504 174.089 174.700 -0.179 0.000 0.993 98 T CA 0.128 62.135 62.100 -0.155 0.000 0.967 98 T CB 1.245 70.168 68.868 0.091 0.000 0.960 98 T HN 1.422 nan 8.240 nan 0.000 0.441 99 A N 3.942 126.535 122.820 -0.378 0.000 2.374 99 A HA 0.842 5.163 4.320 0.001 0.000 0.305 99 A C -0.784 176.806 177.584 0.010 0.000 1.053 99 A CA -0.750 51.148 52.037 -0.232 0.000 0.726 99 A CB 1.265 20.034 19.000 -0.385 0.000 1.229 99 A HN 0.688 nan 8.150 nan 0.000 0.431 100 N N 0.908 119.725 118.700 0.195 0.000 2.371 100 N HA 0.275 5.015 4.740 0.001 0.000 0.280 100 N C 0.564 176.235 175.510 0.268 0.000 1.084 100 N CA -0.564 52.687 53.050 0.335 0.000 0.892 100 N CB 1.521 40.138 38.487 0.218 0.000 1.653 100 N HN 0.396 nan 8.380 nan 0.000 0.480 101 K N 1.347 121.889 120.400 0.237 0.000 1.991 101 K HA -0.171 4.150 4.320 0.001 0.000 0.212 101 K C 0.966 177.604 176.600 0.063 0.000 1.049 101 K CA 1.615 57.944 56.287 0.071 0.000 0.932 101 K CB -0.238 32.222 32.500 -0.067 0.000 0.717 101 K HN 0.563 nan 8.250 nan 0.000 0.441 102 Q N 1.182 121.022 119.800 0.066 0.000 1.928 102 Q HA -0.252 4.089 4.340 0.001 0.000 0.223 102 Q C 2.071 178.102 176.000 0.051 0.000 1.042 102 Q CA 2.396 58.230 55.803 0.053 0.000 0.892 102 Q CB -0.683 28.092 28.738 0.062 0.000 1.001 102 Q HN 0.361 nan 8.270 nan 0.000 0.419 103 Q N 0.213 120.050 119.800 0.061 0.000 2.369 103 Q HA 0.021 4.361 4.340 0.001 0.000 0.206 103 Q C -0.061 175.972 176.000 0.056 0.000 0.963 103 Q CA 0.607 56.442 55.803 0.052 0.000 0.894 103 Q CB -0.051 28.719 28.738 0.054 0.000 0.965 103 Q HN 0.382 nan 8.270 nan 0.000 0.475 104 N N -0.001 118.743 118.700 0.073 0.000 2.671 104 N HA -0.207 4.534 4.740 0.001 0.000 0.261 104 N C -1.438 174.118 175.510 0.076 0.000 1.053 104 N CA 0.898 53.996 53.050 0.079 0.000 0.732 104 N CB -0.998 37.521 38.487 0.053 0.000 0.887 104 N HN 0.375 nan 8.380 nan 0.000 0.546 105 A N -0.353 122.519 122.820 0.087 0.000 2.581 105 A HA 0.754 5.075 4.320 0.001 0.000 0.290 105 A C -0.972 176.649 177.584 0.061 0.000 1.119 105 A CA -0.369 51.708 52.037 0.068 0.000 0.670 105 A CB 1.835 20.866 19.000 0.052 0.000 1.280 105 A HN 0.206 nan 8.150 nan 0.000 0.425 106 V N 1.197 121.139 119.914 0.046 0.000 2.604 106 V HA 0.599 4.720 4.120 0.001 0.000 0.305 106 V C -0.471 175.653 176.094 0.050 0.000 1.043 106 V CA -0.591 61.727 62.300 0.030 0.000 0.888 106 V CB 1.637 33.472 31.823 0.020 0.000 0.995 106 V HN 0.915 nan 8.190 nan 0.000 0.429 110 S N 5.754 121.491 115.700 0.061 0.000 2.439 110 S HA 0.636 5.107 4.470 0.001 0.000 0.282 110 S C -0.138 174.470 174.600 0.014 0.000 1.170 110 S CA -0.519 57.693 58.200 0.020 0.000 1.054 110 S CB 0.245 63.428 63.200 -0.027 0.000 0.956 110 S HN 0.815 nan 8.310 nan 0.000 0.490 111 I N 3.705 124.288 120.570 0.022 0.000 2.312 111 I HA 0.545 4.716 4.170 0.001 0.000 0.290 111 I C -2.667 173.431 176.117 -0.032 0.000 1.008 111 I CA -2.675 58.641 61.300 0.026 0.000 1.226 111 I CB 1.055 39.098 38.000 0.072 0.000 1.371 111 I HN 0.329 nan 8.210 nan 0.000 0.468 112 P HA -0.105 nan 4.420 nan 0.000 0.259 112 P C 0.641 177.904 177.300 -0.063 0.000 1.155 112 P CA 0.230 63.215 63.100 -0.192 0.000 0.759 112 P CB 0.456 31.840 31.700 -0.526 0.000 0.753 113 R N 3.745 124.212 120.500 -0.055 0.000 2.211 113 R HA -0.200 4.140 4.340 0.001 0.000 0.240 113 R C 0.458 176.760 176.300 0.004 0.000 1.144 113 R CA 1.794 57.879 56.100 -0.025 0.000 0.992 113 R CB -0.428 29.847 30.300 -0.042 0.000 0.869 113 R HN 0.364 nan 8.270 nan 0.000 0.462 114 D N 0.756 121.171 120.400 0.025 0.000 2.339 114 D HA 0.018 4.659 4.640 0.001 0.000 0.217 114 D C -0.215 176.142 176.300 0.094 0.000 1.050 114 D CA 0.365 54.386 54.000 0.036 0.000 0.856 114 D CB 0.302 41.152 40.800 0.083 0.000 0.922 114 D HN 0.181 nan 8.370 nan 0.000 0.518 115 T N 2.157 116.807 114.554 0.159 0.000 2.709 115 T HA -0.139 4.212 4.350 0.001 0.000 0.269 115 T C 0.597 175.398 174.700 0.169 0.000 1.008 115 T CA 0.376 62.626 62.100 0.250 0.000 1.194 115 T CB 0.380 69.380 68.868 0.221 0.000 0.986 115 T HN 0.075 nan 8.240 nan 0.000 0.508 116 K N 3.356 123.848 120.400 0.153 0.000 2.491 116 K HA 0.193 4.514 4.320 0.001 0.000 0.279 116 K C -0.094 176.535 176.600 0.048 0.000 1.026 116 K CA -0.188 56.163 56.287 0.106 0.000 1.070 116 K CB 0.212 32.687 32.500 -0.040 0.000 0.887 116 K HN 0.395 nan 8.250 nan 0.000 0.481 122 G N 1.224 110.017 108.800 -0.012 0.000 2.215 122 G HA2 -0.017 3.944 3.960 0.001 0.000 0.187 122 G HA3 -0.017 3.944 3.960 0.001 0.000 0.187 122 G C -1.435 173.452 174.900 -0.021 0.000 1.039 122 G CA -0.002 45.086 45.100 -0.019 0.000 0.771 122 G HN 0.352 nan 8.290 nan 0.000 0.507 123 D N 0.543 120.932 120.400 -0.017 0.000 2.280 123 D HA 0.594 5.235 4.640 0.001 0.000 0.236 123 D C 0.011 176.293 176.300 -0.031 0.000 1.082 123 D CA -0.275 53.718 54.000 -0.011 0.000 0.834 123 D CB 1.883 42.687 40.800 0.008 0.000 1.100 123 D HN 0.211 nan 8.370 nan 0.000 0.486 124 I N 1.871 122.406 120.570 -0.057 0.000 2.488 124 I HA 0.677 4.848 4.170 0.001 0.000 0.299 124 I C 0.230 176.361 176.117 0.024 0.000 0.984 124 I CA -0.107 61.131 61.300 -0.104 0.000 1.250 124 I CB 1.242 39.032 38.000 -0.350 0.000 1.389 124 I HN 0.343 nan 8.210 nan 0.000 0.488 125 G N 5.462 114.305 108.800 0.072 0.000 2.642 125 G HA2 0.601 4.561 3.960 0.001 0.000 0.293 125 G HA3 0.601 4.561 3.960 0.001 0.000 0.293 125 G C -1.530 173.502 174.900 0.219 0.000 1.341 125 G CA -0.888 44.302 45.100 0.150 0.000 0.916 125 G HN 0.538 nan 8.290 nan 0.000 0.474 126 K N 1.014 121.507 120.400 0.154 0.000 2.182 126 K HA 0.351 4.672 4.320 0.001 0.000 0.262 126 K C 1.028 177.662 176.600 0.058 0.000 0.957 126 K CA -0.963 55.383 56.287 0.097 0.000 0.842 126 K CB 2.327 34.806 32.500 -0.035 0.000 1.099 126 K HN 0.181 nan 8.250 nan 0.000 0.438 127 I N 3.269 123.875 120.570 0.060 0.000 2.143 127 I HA -0.435 3.736 4.170 0.001 0.000 0.245 127 I C 1.975 178.111 176.117 0.032 0.000 1.068 127 I CA 1.873 63.200 61.300 0.045 0.000 1.326 127 I CB -0.927 37.101 38.000 0.048 0.000 1.028 127 I HN 0.862 nan 8.210 nan 0.000 0.412 128 N N 1.575 120.286 118.700 0.018 0.000 2.132 128 N HA -0.227 4.514 4.740 0.001 0.000 0.191 128 N C 1.753 177.282 175.510 0.031 0.000 1.015 128 N CA 1.786 54.840 53.050 0.006 0.000 0.864 128 N CB -0.430 38.044 38.487 -0.020 0.000 1.006 128 N HN 0.372 nan 8.380 nan 0.000 0.430 129 A N 1.429 124.268 122.820 0.033 0.000 2.067 129 A HA -0.116 4.205 4.320 0.001 0.000 0.219 129 A C 2.487 180.109 177.584 0.062 0.000 1.158 129 A CA 1.505 53.571 52.037 0.047 0.000 0.661 129 A CB -0.787 18.235 19.000 0.036 0.000 0.801 129 A HN 0.647 nan 8.150 nan 0.000 0.452 130 S N -1.350 114.383 115.700 0.054 0.000 2.420 130 S HA -0.306 4.165 4.470 0.001 0.000 0.237 130 S C 1.804 176.427 174.600 0.038 0.000 1.023 130 S CA 1.574 59.795 58.200 0.035 0.000 0.991 130 S CB -0.870 62.343 63.200 0.022 0.000 0.792 130 S HN 0.606 nan 8.310 nan 0.000 0.488 131 Y N 2.907 123.177 120.300 -0.050 0.000 2.114 131 Y HA -0.197 4.354 4.550 0.002 0.000 0.282 131 Y C 2.708 178.576 175.900 -0.053 0.000 1.165 131 Y CA 1.461 59.523 58.100 -0.064 0.000 1.148 131 Y CB -0.905 37.522 38.460 -0.056 0.000 0.972 131 Y HN 0.321 nan 8.280 nan 0.000 0.504 132 S N -0.013 115.732 115.700 0.076 0.000 2.400 132 S HA -0.315 4.156 4.470 0.001 0.000 0.234 132 S C 1.065 175.625 174.600 -0.066 0.000 1.049 132 S CA 1.548 59.756 58.200 0.014 0.000 1.039 132 S CB -0.824 62.398 63.200 0.036 0.000 0.856 132 S HN 0.516 nan 8.310 nan 0.000 0.465 133 N N 0.923 119.575 118.700 -0.080 0.000 2.895 133 N HA 0.356 5.097 4.740 0.001 0.000 0.277 133 N C 0.383 175.805 175.510 -0.147 0.000 1.185 133 N CA 0.630 53.626 53.050 -0.091 0.000 1.106 133 N CB -0.457 37.993 38.487 -0.062 0.000 1.422 133 N HN 0.322 nan 8.380 nan 0.000 0.521 134 G N 1.630 110.331 108.800 -0.166 0.000 2.248 134 G HA2 0.036 3.997 3.960 0.001 0.000 0.252 134 G HA3 0.036 3.997 3.960 0.001 0.000 0.252 134 G C 0.681 175.397 174.900 -0.307 0.000 1.085 134 G CA 0.140 45.127 45.100 -0.189 0.000 0.845 134 G HN 1.149 nan 8.290 nan 0.000 0.494 135 G N -0.671 107.845 108.800 -0.473 0.000 2.641 135 G HA2 -0.045 3.916 3.960 0.001 0.000 0.254 135 G HA3 -0.045 3.916 3.960 0.001 0.000 0.254 135 G C -0.628 173.731 174.900 -0.903 0.000 1.315 135 G CA 0.403 45.033 45.100 -0.783 0.000 0.907 135 G HN 0.723 nan 8.290 nan 0.000 0.572 136 P HA -0.123 nan 4.420 nan 0.000 0.218 136 P C 2.278 179.193 177.300 -0.643 0.000 1.146 136 P CA 2.800 65.562 63.100 -0.564 0.000 0.813 136 P CB -0.204 31.118 31.700 -0.631 0.000 0.778 137 S N -1.166 114.163 115.700 -0.618 0.000 2.368 137 S HA -0.139 4.332 4.470 0.001 0.000 0.225 137 S C 2.337 176.781 174.600 -0.260 0.000 1.030 137 S CA 1.453 59.403 58.200 -0.418 0.000 0.999 137 S CB -2.039 61.011 63.200 -0.252 0.000 0.844 137 S HN 0.215 nan 8.310 nan 0.000 0.459 138 G N 1.643 110.295 108.800 -0.246 0.000 2.476 138 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 138 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 138 G C 1.506 176.334 174.900 -0.120 0.000 1.164 138 G CA 1.558 46.562 45.100 -0.161 0.000 0.768 138 G HN 0.555 nan 8.290 nan 0.000 0.560 139 T N 0.792 115.271 114.554 -0.126 0.000 2.803 139 T HA -0.107 4.244 4.350 0.001 0.000 0.269 139 T C 2.527 177.188 174.700 -0.065 0.000 1.052 139 T CA 1.230 63.299 62.100 -0.053 0.000 1.136 139 T CB -0.177 68.696 68.868 0.009 0.000 0.864 139 T HN 0.107 nan 8.240 nan 0.000 0.467 140 V N 1.123 120.969 119.914 -0.114 0.000 2.270 140 V HA -0.147 3.974 4.120 0.001 0.000 0.245 140 V C 2.695 178.754 176.094 -0.058 0.000 1.043 140 V CA 1.686 63.937 62.300 -0.082 0.000 1.014 140 V CB -0.979 30.784 31.823 -0.100 0.000 0.645 140 V HN 0.397 nan 8.190 nan 0.000 0.447 141 S N 0.499 116.159 115.700 -0.068 0.000 2.359 141 S HA -0.270 4.201 4.470 0.001 0.000 0.223 141 S C 2.171 176.752 174.600 -0.033 0.000 1.039 141 S CA 1.770 59.941 58.200 -0.047 0.000 1.042 141 S CB -0.652 62.517 63.200 -0.053 0.000 0.915 141 S HN 0.666 nan 8.310 nan 0.000 0.439 142 A N 0.012 122.812 122.820 -0.032 0.000 2.070 142 A HA -0.002 4.319 4.320 0.001 0.000 0.220 142 A C 2.068 179.649 177.584 -0.005 0.000 1.159 142 A CA 1.223 53.251 52.037 -0.015 0.000 0.656 142 A CB -0.432 18.563 19.000 -0.009 0.000 0.800 142 A HN 0.395 nan 8.150 nan 0.000 0.453 143 V N -0.372 119.534 119.914 -0.012 0.000 3.649 143 V HA 0.047 4.168 4.120 0.001 0.000 0.275 143 V C 1.476 177.565 176.094 -0.007 0.000 1.281 143 V CA 0.880 63.178 62.300 -0.003 0.000 1.143 143 V CB -0.465 31.352 31.823 -0.010 0.000 0.892 143 V HN 0.598 nan 8.190 nan 0.000 0.441 144 E N -0.479 119.714 120.200 -0.013 0.000 2.400 144 E HA 0.006 4.357 4.350 0.001 0.000 0.195 144 E C 1.582 178.182 176.600 -0.001 0.000 1.012 144 E CA 0.135 56.528 56.400 -0.012 0.000 0.875 144 E CB 0.264 29.952 29.700 -0.019 0.000 0.859 144 E HN 0.573 nan 8.360 nan 0.000 0.498 145 K N 0.487 120.887 120.400 0.001 0.000 2.314 145 K HA 0.050 4.370 4.320 0.001 0.000 0.198 145 K C 1.135 177.743 176.600 0.012 0.000 1.045 145 K CA -0.058 56.231 56.287 0.004 0.000 0.988 145 K CB 0.244 32.744 32.500 -0.000 0.000 0.783 145 K HN -0.024 nan 8.250 nan 0.000 0.484 149 G N 0.752 109.570 108.800 0.030 0.000 2.459 149 G HA2 -0.079 3.882 3.960 0.001 0.000 0.217 149 G HA3 -0.079 3.882 3.960 0.001 0.000 0.217 149 G C 0.564 175.483 174.900 0.032 0.000 1.183 149 G CA 1.099 46.218 45.100 0.032 0.000 0.776 149 G HN 0.278 nan 8.290 nan 0.000 0.552 150 V N 3.528 123.468 119.914 0.043 0.000 2.614 150 V HA 0.292 4.413 4.120 0.001 0.000 0.291 150 V C -1.255 174.827 176.094 -0.019 0.000 1.049 150 V CA -1.249 61.065 62.300 0.023 0.000 1.038 150 V CB 1.297 33.146 31.823 0.044 0.000 0.980 150 V HN 0.294 nan 8.190 nan 0.000 0.481 151 P HA 0.564 nan 4.420 nan 0.000 0.286 151 P C -1.476 175.777 177.300 -0.078 0.000 1.292 151 P CA -0.623 62.449 63.100 -0.046 0.000 0.842 151 P CB 2.082 33.762 31.700 -0.034 0.000 1.207 152 V N 1.579 121.453 119.914 -0.067 0.000 2.409 152 V HA 0.150 4.271 4.120 0.001 0.000 0.290 152 V C 0.840 176.897 176.094 -0.062 0.000 1.017 152 V CA -0.347 61.913 62.300 -0.066 0.000 0.841 152 V CB 1.148 32.947 31.823 -0.040 0.000 1.003 152 V HN 0.508 nan 8.190 nan 0.000 0.426 153 D N 2.778 123.129 120.400 -0.081 0.000 2.083 153 D HA -0.040 4.601 4.640 0.001 0.000 0.199 153 D C 0.107 176.198 176.300 -0.347 0.000 0.980 153 D CA 2.137 55.980 54.000 -0.261 0.000 0.851 153 D CB 0.181 40.835 40.800 -0.242 0.000 0.997 153 D HN 0.567 nan 8.370 nan 0.000 0.449 154 Y N -1.262 119.089 120.300 0.086 0.000 2.675 154 Y HA 0.448 4.999 4.550 0.002 0.000 0.328 154 Y C -0.137 175.826 175.900 0.106 0.000 1.092 154 Y CA -1.491 56.631 58.100 0.037 0.000 1.190 154 Y CB 1.207 39.656 38.460 -0.019 0.000 1.350 154 Y HN -0.085 nan 8.280 nan 0.000 0.525 155 F N -1.121 118.933 119.950 0.173 0.000 2.645 155 F HA 0.861 5.389 4.527 0.001 0.000 0.310 155 F C -2.002 173.793 175.800 -0.008 0.000 1.102 155 F CA -1.940 56.093 58.000 0.056 0.000 0.952 155 F CB 1.372 40.381 39.000 0.016 0.000 1.326 155 F HN 0.257 nan 8.300 nan 0.000 0.456 156 I N 2.676 123.389 120.570 0.238 0.000 2.571 156 I HA 0.381 4.552 4.170 0.001 0.000 0.286 156 I C -1.114 175.048 176.117 0.076 0.000 1.134 156 I CA -0.670 60.618 61.300 -0.020 0.000 1.052 156 I CB 2.333 40.289 38.000 -0.073 0.000 1.237 156 I HN 0.815 nan 8.210 nan 0.000 0.435 157 S N 6.950 122.683 115.700 0.055 0.000 2.454 157 S HA 0.821 5.292 4.470 0.001 0.000 0.306 157 S C -0.787 173.808 174.600 -0.009 0.000 1.100 157 S CA -0.650 57.587 58.200 0.063 0.000 1.087 157 S CB 2.278 65.574 63.200 0.160 0.000 1.019 157 S HN 0.577 nan 8.310 nan 0.000 0.480 158 I N 3.131 123.724 120.570 0.040 0.000 2.686 158 I HA 0.405 4.576 4.170 0.001 0.000 0.295 158 I C -0.365 175.791 176.117 0.065 0.000 1.114 158 I CA -0.872 60.494 61.300 0.111 0.000 1.038 158 I CB 1.952 40.093 38.000 0.235 0.000 1.238 158 I HN 1.011 nan 8.210 nan 0.000 0.420 162 G N 1.635 110.521 108.800 0.143 0.000 2.475 162 G HA2 -0.295 3.666 3.960 0.001 0.000 0.220 162 G HA3 -0.295 3.666 3.960 0.001 0.000 0.220 162 G C 1.410 176.421 174.900 0.185 0.000 1.125 162 G CA 1.318 46.514 45.100 0.159 0.000 0.755 162 G HN 0.169 nan 8.290 nan 0.000 0.565 163 F N 1.576 121.568 119.950 0.070 0.000 2.051 163 F HA -0.012 4.516 4.527 0.001 0.000 0.296 163 F C 2.714 178.540 175.800 0.044 0.000 1.122 163 F CA 2.009 60.047 58.000 0.063 0.000 1.201 163 F CB -0.348 38.681 39.000 0.049 0.000 0.978 163 F HN 0.043 nan 8.300 nan 0.000 0.472 164 K N -0.045 120.396 120.400 0.069 0.000 2.044 164 K HA -0.231 4.090 4.320 0.001 0.000 0.210 164 K C 1.728 178.266 176.600 -0.103 0.000 1.049 164 K CA 2.006 58.261 56.287 -0.052 0.000 0.927 164 K CB -0.515 32.028 32.500 0.073 0.000 0.713 164 K HN 0.303 nan 8.250 nan 0.000 0.443 165 D N 0.791 121.168 120.400 -0.038 0.000 2.144 165 D HA -0.139 4.502 4.640 0.001 0.000 0.199 165 D C 1.738 177.984 176.300 -0.090 0.000 0.984 165 D CA 0.623 54.595 54.000 -0.047 0.000 0.834 165 D CB -0.207 40.586 40.800 -0.011 0.000 0.955 165 D HN 0.026 nan 8.370 nan 0.000 0.465 166 L N 0.317 121.476 121.223 -0.107 0.000 2.131 166 L HA -0.099 4.242 4.340 0.001 0.000 0.210 166 L C 1.925 178.689 176.870 -0.176 0.000 1.092 166 L CA 1.240 55.999 54.840 -0.135 0.000 0.759 166 L CB -0.225 41.781 42.059 -0.089 0.000 0.903 166 L HN -0.112 nan 8.230 nan 0.000 0.435 167 V N -0.577 119.186 119.914 -0.253 0.000 2.407 167 V HA -0.175 3.946 4.120 0.001 0.000 0.245 167 V C 2.225 178.229 176.094 -0.150 0.000 1.041 167 V CA 1.702 63.856 62.300 -0.244 0.000 1.040 167 V CB -0.617 31.000 31.823 -0.343 0.000 0.671 167 V HN 0.384 nan 8.190 nan 0.000 0.455 168 D N 0.651 120.976 120.400 -0.125 0.000 2.117 168 D HA -0.084 4.557 4.640 0.001 0.000 0.198 168 D C 2.218 178.474 176.300 -0.073 0.000 0.982 168 D CA 1.621 55.571 54.000 -0.082 0.000 0.828 168 D CB -0.286 40.477 40.800 -0.062 0.000 0.967 168 D HN 0.395 nan 8.370 nan 0.000 0.464 169 A N 0.422 123.194 122.820 -0.080 0.000 2.019 169 A HA -0.107 4.213 4.320 0.001 0.000 0.219 169 A C 2.168 179.706 177.584 -0.076 0.000 1.164 169 A CA 0.897 52.889 52.037 -0.075 0.000 0.644 169 A CB -0.358 18.591 19.000 -0.086 0.000 0.805 169 A HN 0.196 nan 8.150 nan 0.000 0.449 170 V N -0.962 118.901 119.914 -0.085 0.000 3.596 170 V HA 0.397 4.517 4.120 0.001 0.000 0.289 170 V C 1.358 177.415 176.094 -0.062 0.000 1.336 170 V CA 1.201 63.456 62.300 -0.075 0.000 1.137 170 V CB -0.484 31.290 31.823 -0.082 0.000 0.966 170 V HN 1.198 nan 8.190 nan 0.000 0.428 171 G N -0.545 108.218 108.800 -0.061 0.000 2.157 171 G HA2 0.078 4.039 3.960 0.001 0.000 0.239 171 G HA3 0.078 4.039 3.960 0.001 0.000 0.239 171 G C 1.000 175.869 174.900 -0.051 0.000 0.982 171 G CA 0.108 45.178 45.100 -0.050 0.000 0.650 171 G HN 1.950 nan 8.290 nan 0.000 0.527 172 G N -1.599 107.161 108.800 -0.066 0.000 2.663 172 G HA2 0.300 4.261 3.960 0.001 0.000 0.686 172 G HA3 0.300 4.261 3.960 0.001 0.000 0.686 172 G C -0.843 174.015 174.900 -0.070 0.000 1.288 172 G CA -0.043 45.016 45.100 -0.068 0.000 0.836 172 G HN 1.332 nan 8.290 nan 0.000 0.584 173 I N -0.291 120.234 120.570 -0.076 0.000 2.785 173 I HA 0.763 4.934 4.170 0.001 0.000 0.302 173 I C 0.481 176.554 176.117 -0.072 0.000 1.069 173 I CA -0.532 60.725 61.300 -0.071 0.000 1.045 173 I CB 2.446 40.397 38.000 -0.082 0.000 1.236 173 I HN 0.790 nan 8.210 nan 0.000 0.429 174 T N 5.548 120.069 114.554 -0.055 0.000 2.779 174 T HA 0.774 5.125 4.350 0.001 0.000 0.280 174 T C -0.936 173.733 174.700 -0.052 0.000 0.987 174 T CA -0.386 61.682 62.100 -0.053 0.000 0.966 174 T CB 0.392 69.247 68.868 -0.021 0.000 0.933 174 T HN 0.487 nan 8.240 nan 0.000 0.442 175 V N 3.359 123.216 119.914 -0.094 0.000 3.102 175 V HA 0.716 4.837 4.120 0.001 0.000 0.312 175 V C -1.460 174.621 176.094 -0.022 0.000 1.135 175 V CA -1.317 60.941 62.300 -0.071 0.000 1.022 175 V CB 1.707 33.416 31.823 -0.190 0.000 1.056 175 V HN 0.814 nan 8.190 nan 0.000 0.436 176 Y N 2.572 122.854 120.300 -0.030 0.000 2.342 176 Y HA 0.672 5.223 4.550 0.002 0.000 0.338 176 Y C -0.206 175.720 175.900 0.043 0.000 0.965 176 Y CA -0.539 57.562 58.100 0.002 0.000 1.159 176 Y CB 1.243 39.714 38.460 0.019 0.000 1.157 176 Y HN 0.964 nan 8.280 nan 0.000 0.486 177 N N 3.418 121.701 118.700 -0.694 0.000 2.392 177 N HA 0.247 4.988 4.740 0.001 0.000 0.283 177 N C -0.682 174.460 175.510 -0.613 0.000 1.003 177 N CA -0.562 52.263 53.050 -0.376 0.000 0.892 177 N CB 1.224 39.628 38.487 -0.139 0.000 1.193 177 N HN 0.647 nan 8.380 nan 0.000 0.487 178 D N 2.232 122.477 120.400 -0.259 0.000 2.417 178 D HA 0.170 4.811 4.640 0.001 0.000 0.207 178 D C -0.077 176.218 176.300 -0.009 0.000 1.075 178 D CA 0.211 54.161 54.000 -0.083 0.000 0.851 178 D CB 0.523 41.421 40.800 0.163 0.000 0.976 178 D HN 0.335 nan 8.370 nan 0.000 0.505 179 I N 2.013 122.575 120.570 -0.013 0.000 2.330 179 I HA 0.109 4.280 4.170 0.001 0.000 0.286 179 I C 0.124 176.257 176.117 0.028 0.000 1.025 179 I CA -0.756 60.553 61.300 0.015 0.000 1.197 179 I CB 0.884 38.892 38.000 0.013 0.000 1.358 179 I HN -0.021 nan 8.210 nan 0.000 0.467 180 D N 7.907 128.329 120.400 0.036 0.000 2.389 180 D HA -0.016 4.625 4.640 0.001 0.000 0.278 180 D C 0.341 176.692 176.300 0.086 0.000 1.398 180 D CA 0.147 54.183 54.000 0.059 0.000 1.090 180 D CB 0.479 41.307 40.800 0.047 0.000 1.108 180 D HN 0.472 nan 8.370 nan 0.000 0.532 181 L N 3.747 125.054 121.223 0.140 0.000 3.001 181 L HA 0.065 4.406 4.340 0.001 0.000 0.234 181 L C 2.031 179.030 176.870 0.215 0.000 1.321 181 L CA -0.357 54.593 54.840 0.183 0.000 1.138 181 L CB -0.022 42.174 42.059 0.228 0.000 1.503 181 L HN 0.205 nan 8.230 nan 0.000 0.487 182 T N 0.116 114.749 114.554 0.132 0.000 2.684 182 T HA -0.216 4.135 4.350 0.001 0.000 0.267 182 T C 1.724 176.434 174.700 0.018 0.000 1.036 182 T CA 2.053 64.195 62.100 0.070 0.000 1.148 182 T CB -0.085 68.809 68.868 0.044 0.000 0.863 182 T HN 0.672 nan 8.240 nan 0.000 0.436 183 E N 1.052 121.269 120.200 0.029 0.000 2.208 183 E HA -0.175 4.176 4.350 0.001 0.000 0.202 183 E C 1.970 178.563 176.600 -0.010 0.000 1.014 183 E CA 1.456 57.862 56.400 0.010 0.000 0.819 183 E CB -0.711 29.004 29.700 0.024 0.000 0.735 183 E HN 0.353 nan 8.360 nan 0.000 0.469 184 V N 0.351 120.266 119.914 0.003 0.000 2.446 184 V HA -0.064 4.056 4.120 0.001 0.000 0.244 184 V C 0.917 176.887 176.094 -0.205 0.000 1.039 184 V CA 1.438 63.719 62.300 -0.033 0.000 1.045 184 V CB -0.656 31.224 31.823 0.093 0.000 0.681 184 V HN 0.390 nan 8.190 nan 0.000 0.459 185 N N -1.102 117.384 118.700 -0.357 0.000 2.537 185 N HA 0.076 4.817 4.740 0.001 0.000 0.281 185 N C 0.877 176.162 175.510 -0.375 0.000 1.097 185 N CA 0.522 53.221 53.050 -0.584 0.000 0.964 185 N CB 1.650 39.302 38.487 -1.391 0.000 1.588 185 N HN 0.048 nan 8.380 nan 0.000 0.511 186 S N 2.729 118.309 115.700 -0.201 0.000 2.441 186 S HA -0.220 4.251 4.470 0.001 0.000 0.242 186 S C 1.151 175.729 174.600 -0.037 0.000 1.018 186 S CA 0.960 59.108 58.200 -0.087 0.000 0.988 186 S CB -0.185 62.977 63.200 -0.065 0.000 0.778 186 S HN 0.654 nan 8.310 nan 0.000 0.498 187 K N 0.007 120.369 120.400 -0.064 0.000 2.365 187 K HA 0.170 4.491 4.320 0.001 0.000 0.197 187 K C -0.173 176.605 176.600 0.296 0.000 1.042 187 K CA 0.191 56.525 56.287 0.079 0.000 0.987 187 K CB -0.063 32.483 32.500 0.077 0.000 0.779 187 K HN 0.356 nan 8.250 nan 0.000 0.484 188 F N 2.191 122.154 119.950 0.021 0.000 2.668 188 F HA 0.025 4.553 4.527 0.002 0.000 0.365 188 F C 0.905 176.723 175.800 0.031 0.000 1.165 188 F CA -1.244 56.789 58.000 0.054 0.000 1.344 188 F CB -1.786 37.287 39.000 0.122 0.000 1.658 188 F HN -0.238 nan 8.300 nan 0.000 0.620 189 V N -1.536 118.481 119.914 0.171 0.000 3.556 189 V HA 0.399 4.520 4.120 0.001 0.000 0.292 189 V C 0.557 176.663 176.094 0.020 0.000 1.030 189 V CA -1.209 61.140 62.300 0.081 0.000 1.009 189 V CB 1.035 32.888 31.823 0.049 0.000 1.242 189 V HN 0.185 nan 8.190 nan 0.000 0.431 190 K N 0.104 120.500 120.400 -0.007 0.000 2.118 190 K HA 0.594 4.915 4.320 0.001 0.000 0.267 190 K C 0.170 176.718 176.600 -0.086 0.000 0.991 190 K CA 0.704 56.949 56.287 -0.071 0.000 0.916 190 K CB 0.837 33.326 32.500 -0.018 0.000 1.041 190 K HN 1.587 nan 8.250 nan 0.000 0.455 191 G N 2.072 110.733 108.800 -0.232 0.000 2.483 191 G HA2 -0.199 3.762 3.960 0.001 0.000 0.521 191 G HA3 -0.199 3.762 3.960 0.001 0.000 0.521 191 G C -1.161 173.664 174.900 -0.124 0.000 1.278 191 G CA -0.941 44.122 45.100 -0.062 0.000 0.965 191 G HN 0.634 nan 8.290 nan 0.000 0.504 192 N N 0.923 119.671 118.700 0.080 0.000 2.470 192 N HA 0.501 5.242 4.740 0.001 0.000 0.268 192 N C 0.523 176.025 175.510 -0.013 0.000 1.136 192 N CA 0.647 53.734 53.050 0.062 0.000 0.961 192 N CB 0.655 39.206 38.487 0.106 0.000 1.067 192 N HN 0.821 nan 8.380 nan 0.000 0.468 193 I N -1.820 118.710 120.570 -0.067 0.000 2.892 193 I HA 0.554 4.725 4.170 0.001 0.000 0.306 193 I C -0.394 175.673 176.117 -0.084 0.000 1.078 193 I CA -0.779 60.479 61.300 -0.071 0.000 1.032 193 I CB 2.311 40.253 38.000 -0.095 0.000 1.229 193 I HN 0.034 nan 8.210 nan 0.000 0.435 194 T N 5.449 119.972 114.554 -0.052 0.000 2.797 194 T HA 0.666 5.017 4.350 0.001 0.000 0.279 194 T C -0.339 174.335 174.700 -0.044 0.000 0.991 194 T CA -0.478 61.591 62.100 -0.052 0.000 0.979 194 T CB 1.299 70.150 68.868 -0.028 0.000 0.943 194 T HN 0.380 nan 8.240 nan 0.000 0.444 195 L N 3.644 124.827 121.223 -0.066 0.000 2.362 195 L HA 0.610 4.951 4.340 0.001 0.000 0.271 195 L C 0.045 176.896 176.870 -0.032 0.000 1.002 195 L CA -1.324 53.498 54.840 -0.031 0.000 0.818 195 L CB 1.697 43.711 42.059 -0.075 0.000 1.298 195 L HN 0.616 nan 8.230 nan 0.000 0.420 196 N N 0.725 119.422 118.700 -0.005 0.000 2.530 196 N HA 0.327 5.068 4.740 0.001 0.000 0.283 196 N C 0.951 176.447 175.510 -0.024 0.000 1.238 196 N CA -0.181 52.854 53.050 -0.026 0.000 0.971 196 N CB 0.497 38.975 38.487 -0.014 0.000 1.195 196 N HN 0.582 nan 8.380 nan 0.000 0.583 197 G N -0.422 108.347 108.800 -0.052 0.000 2.719 197 G HA2 -0.369 3.592 3.960 0.001 0.000 0.219 197 G HA3 -0.369 3.592 3.960 0.001 0.000 0.219 197 G C 1.113 176.040 174.900 0.045 0.000 1.234 197 G CA 2.127 47.193 45.100 -0.057 0.000 0.788 197 G HN 0.651 nan 8.290 nan 0.000 0.619 198 T N 0.924 115.514 114.554 0.060 0.000 2.665 198 T HA -0.121 4.230 4.350 0.001 0.000 0.268 198 T C 2.054 176.843 174.700 0.147 0.000 1.035 198 T CA 1.619 63.776 62.100 0.095 0.000 1.151 198 T CB -0.419 68.482 68.868 0.055 0.000 0.862 198 T HN 0.245 nan 8.240 nan 0.000 0.438 199 D N 1.221 121.705 120.400 0.140 0.000 2.133 199 D HA -0.081 4.559 4.640 0.001 0.000 0.195 199 D C 2.300 178.811 176.300 0.352 0.000 0.997 199 D CA 1.412 55.564 54.000 0.253 0.000 0.840 199 D CB -0.426 40.494 40.800 0.199 0.000 0.947 199 D HN 0.453 nan 8.370 nan 0.000 0.452 200 A N 0.424 123.380 122.820 0.227 0.000 1.929 200 A HA -0.072 4.249 4.320 0.001 0.000 0.216 200 A C 2.153 179.997 177.584 0.433 0.000 1.176 200 A CA 0.674 52.880 52.037 0.281 0.000 0.628 200 A CB -0.614 18.482 19.000 0.159 0.000 0.816 200 A HN 0.220 nan 8.150 nan 0.000 0.444 201 L N -0.131 121.356 121.223 0.441 0.000 2.083 201 L HA -0.184 4.157 4.340 0.001 0.000 0.209 201 L C 2.479 179.473 176.870 0.208 0.000 1.083 201 L CA 2.528 57.565 54.840 0.329 0.000 0.752 201 L CB -0.525 41.696 42.059 0.269 0.000 0.899 201 L HN 0.608 nan 8.230 nan 0.000 0.433 202 Q N -2.192 117.766 119.800 0.264 0.000 2.123 202 Q HA -0.255 4.086 4.340 0.001 0.000 0.199 202 Q C 2.222 178.432 176.000 0.350 0.000 0.966 202 Q CA 1.528 57.495 55.803 0.273 0.000 0.845 202 Q CB -0.334 28.580 28.738 0.293 0.000 0.907 202 Q HN 0.603 nan 8.270 nan 0.000 0.439 203 Y N 0.747 121.179 120.300 0.220 0.000 2.097 203 Y HA -0.237 4.314 4.550 0.001 0.000 0.282 203 Y C 2.115 177.974 175.900 -0.070 0.000 1.152 203 Y CA 1.875 59.910 58.100 -0.108 0.000 1.136 203 Y CB -0.372 37.899 38.460 -0.316 0.000 0.975 203 Y HN 0.151 nan 8.280 nan 0.000 0.498 204 V N -1.316 118.624 119.914 0.044 0.000 2.809 204 V HA -0.073 4.048 4.120 0.001 0.000 0.256 204 V C 1.813 177.845 176.094 -0.104 0.000 1.080 204 V CA 1.627 63.879 62.300 -0.081 0.000 1.102 204 V CB -0.597 31.205 31.823 -0.036 0.000 0.705 204 V HN 0.289 nan 8.190 nan 0.000 0.475 205 R N 0.019 120.491 120.500 -0.046 0.000 2.310 205 R HA 0.429 4.770 4.340 0.001 0.000 0.202 205 R C 0.499 176.765 176.300 -0.056 0.000 0.933 205 R CA -0.142 55.926 56.100 -0.053 0.000 1.054 205 R CB -0.057 30.229 30.300 -0.023 0.000 0.985 205 R HN 0.469 nan 8.270 nan 0.000 0.489 206 I N 0.702 121.230 120.570 -0.070 0.000 2.696 206 I HA -0.015 4.156 4.170 0.001 0.000 0.284 206 I C 1.085 177.159 176.117 -0.073 0.000 1.129 206 I CA 0.560 61.825 61.300 -0.058 0.000 1.410 206 I CB 0.938 38.893 38.000 -0.075 0.000 1.399 206 I HN 0.169 nan 8.210 nan 0.000 0.579 207 R N 1.797 122.274 120.500 -0.037 0.000 4.512 207 R HA 0.192 4.532 4.340 0.001 0.000 0.113 207 R C 1.924 178.285 176.300 0.101 0.000 1.445 207 R CA -0.503 55.599 56.100 0.004 0.000 1.001 207 R CB -0.317 29.972 30.300 -0.018 0.000 1.175 207 R HN 0.542 nan 8.270 nan 0.000 0.408 208 H N 1.567 120.625 119.070 -0.021 0.000 2.297 208 H HA -0.185 4.371 4.556 0.001 0.000 0.289 208 H C 1.226 176.551 175.328 -0.005 0.000 1.105 208 H CA 1.780 57.821 56.048 -0.011 0.000 1.219 208 H CB 0.110 29.867 29.762 -0.008 0.000 1.351 208 H HN 0.241 nan 8.280 nan 0.000 0.481 209 E N 0.517 120.801 120.200 0.140 0.000 2.510 209 E HA -0.068 4.283 4.350 0.001 0.000 0.202 209 E C 0.036 176.665 176.600 0.048 0.000 1.072 209 E CA 0.404 56.852 56.400 0.080 0.000 0.883 209 E CB 0.051 29.797 29.700 0.077 0.000 0.818 209 E HN 0.293 nan 8.360 nan 0.000 0.548 210 D N 0.236 120.657 120.400 0.035 0.000 2.329 210 D HA 0.077 4.718 4.640 0.001 0.000 0.232 210 D C -1.937 174.380 176.300 0.029 0.000 1.088 210 D CA -2.491 51.518 54.000 0.015 0.000 0.835 210 D CB 1.294 42.082 40.800 -0.020 0.000 1.078 210 D HN -0.114 nan 8.370 nan 0.000 0.495 211 P HA 0.100 nan 4.420 nan 0.000 0.256 211 P C 0.276 177.599 177.300 0.038 0.000 1.335 211 P CA 0.098 63.213 63.100 0.026 0.000 0.808 211 P CB 0.191 31.903 31.700 0.021 0.000 1.305 212 R N -0.816 119.723 120.500 0.065 0.000 2.472 212 R HA 0.318 4.659 4.340 0.001 0.000 0.279 212 R C 1.388 177.766 176.300 0.129 0.000 0.953 212 R CA 0.308 56.477 56.100 0.115 0.000 1.088 212 R CB 0.233 30.672 30.300 0.231 0.000 1.197 212 R HN 0.127 nan 8.270 nan 0.000 0.536 213 G N 2.105 110.949 108.800 0.074 0.000 2.596 213 G HA2 -0.386 3.575 3.960 0.001 0.000 0.295 213 G HA3 -0.386 3.575 3.960 0.001 0.000 0.295 213 G C 0.339 175.274 174.900 0.057 0.000 1.240 213 G CA 0.640 45.776 45.100 0.060 0.000 0.985 213 G HN 0.266 nan 8.290 nan 0.000 0.555 214 D N -0.230 120.202 120.400 0.054 0.000 2.144 214 D HA -0.012 4.629 4.640 0.001 0.000 0.200 214 D C 2.115 178.426 176.300 0.018 0.000 0.978 214 D CA 1.613 55.623 54.000 0.017 0.000 0.833 214 D CB -0.236 40.569 40.800 0.007 0.000 0.961 214 D HN 0.328 nan 8.370 nan 0.000 0.470 215 F N 1.936 121.871 119.950 -0.025 0.000 2.091 215 F HA -0.162 4.366 4.527 0.001 0.000 0.299 215 F C 2.241 178.024 175.800 -0.028 0.000 1.103 215 F CA 2.195 60.183 58.000 -0.021 0.000 1.228 215 F CB -0.555 38.439 39.000 -0.010 0.000 0.984 215 F HN -0.037 nan 8.300 nan 0.000 0.477 216 G N 0.210 109.068 108.800 0.097 0.000 2.476 216 G HA2 -0.368 3.592 3.960 0.001 0.000 0.218 216 G HA3 -0.368 3.592 3.960 0.001 0.000 0.218 216 G C 1.821 176.608 174.900 -0.189 0.000 1.164 216 G CA 1.008 46.097 45.100 -0.017 0.000 0.768 216 G HN 0.418 nan 8.290 nan 0.000 0.560 217 R N -0.484 119.923 120.500 -0.155 0.000 2.096 217 R HA -0.043 4.298 4.340 0.001 0.000 0.235 217 R C 2.639 178.815 176.300 -0.208 0.000 1.127 217 R CA 1.316 57.307 56.100 -0.181 0.000 0.968 217 R CB -0.245 29.977 30.300 -0.131 0.000 0.861 217 R HN 0.322 nan 8.270 nan 0.000 0.440 218 Q N 0.428 120.082 119.800 -0.244 0.000 2.170 218 Q HA -0.193 4.148 4.340 0.001 0.000 0.203 218 Q C 1.493 177.325 176.000 -0.281 0.000 0.976 218 Q CA 1.502 57.157 55.803 -0.246 0.000 0.858 218 Q CB -0.133 28.445 28.738 -0.267 0.000 0.907 218 Q HN 0.445 nan 8.270 nan 0.000 0.433 219 D N 0.095 120.248 120.400 -0.411 0.000 2.097 219 D HA -0.146 4.495 4.640 0.001 0.000 0.197 219 D C 1.784 177.997 176.300 -0.145 0.000 0.984 219 D CA 0.879 54.678 54.000 -0.334 0.000 0.826 219 D CB 0.222 40.774 40.800 -0.414 0.000 0.973 219 D HN 0.186 nan 8.370 nan 0.000 0.460 220 R N 0.272 120.676 120.500 -0.160 0.000 2.092 220 R HA -0.091 4.250 4.340 0.001 0.000 0.231 220 R C 2.501 178.803 176.300 0.004 0.000 1.119 220 R CA 0.804 56.848 56.100 -0.093 0.000 0.970 220 R CB -0.214 29.830 30.300 -0.427 0.000 0.864 220 R HN 0.320 nan 8.270 nan 0.000 0.440 221 Q N 0.826 120.588 119.800 -0.062 0.000 2.124 221 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 221 Q C 2.220 178.229 176.000 0.016 0.000 0.977 221 Q CA 1.425 57.212 55.803 -0.026 0.000 0.850 221 Q CB 0.042 28.733 28.738 -0.078 0.000 0.901 221 Q HN 0.231 nan 8.270 nan 0.000 0.429 222 R N 0.318 120.811 120.500 -0.012 0.000 2.061 222 R HA -0.163 4.178 4.340 0.001 0.000 0.230 222 R C 1.454 177.783 176.300 0.049 0.000 1.140 222 R CA 1.909 58.014 56.100 0.008 0.000 0.940 222 R CB -0.377 29.907 30.300 -0.028 0.000 0.839 222 R HN 0.278 nan 8.270 nan 0.000 0.429 223 D N 0.470 120.910 120.400 0.066 0.000 2.149 223 D HA -0.169 4.472 4.640 0.001 0.000 0.194 223 D C 2.018 178.369 176.300 0.085 0.000 1.001 223 D CA 1.415 55.468 54.000 0.089 0.000 0.849 223 D CB -0.286 40.595 40.800 0.134 0.000 0.939 223 D HN 0.164 nan 8.370 nan 0.000 0.449 224 V N 1.520 121.506 119.914 0.119 0.000 2.343 224 V HA -0.207 3.914 4.120 0.001 0.000 0.247 224 V C 2.456 178.627 176.094 0.127 0.000 1.051 224 V CA 0.958 63.342 62.300 0.139 0.000 1.036 224 V CB -0.211 31.762 31.823 0.249 0.000 0.654 224 V HN 0.161 nan 8.190 nan 0.000 0.451 225 I N -0.199 120.444 120.570 0.123 0.000 2.202 225 I HA -0.179 3.992 4.170 0.001 0.000 0.242 225 I C 2.431 178.593 176.117 0.075 0.000 1.091 225 I CA 1.600 62.967 61.300 0.111 0.000 1.368 225 I CB -1.088 36.966 38.000 0.091 0.000 1.058 225 I HN 0.224 nan 8.210 nan 0.000 0.410 226 I N 1.296 121.903 120.570 0.062 0.000 2.208 226 I HA -0.182 3.989 4.170 0.001 0.000 0.245 226 I C 2.764 178.903 176.117 0.038 0.000 1.097 226 I CA 1.533 62.862 61.300 0.049 0.000 1.363 226 I CB -2.081 35.948 38.000 0.047 0.000 1.051 226 I HN 0.186 nan 8.210 nan 0.000 0.413 227 G N 2.188 111.008 108.800 0.033 0.000 2.514 227 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 227 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 227 G C 1.623 176.524 174.900 0.002 0.000 1.198 227 G CA 0.702 45.807 45.100 0.010 0.000 0.780 227 G HN 0.215 nan 8.290 nan 0.000 0.565 228 I N 2.084 122.656 120.570 0.004 0.000 2.151 228 I HA -0.250 3.921 4.170 0.001 0.000 0.243 228 I C 3.305 179.425 176.117 0.006 0.000 1.080 228 I CA 1.536 62.831 61.300 -0.008 0.000 1.339 228 I CB -1.515 36.489 38.000 0.006 0.000 1.039 228 I HN 0.285 nan 8.210 nan 0.000 0.409 229 A N 0.897 123.734 122.820 0.027 0.000 1.908 229 A HA -0.237 4.084 4.320 0.001 0.000 0.218 229 A C 2.146 179.743 177.584 0.023 0.000 1.181 229 A CA 2.057 54.113 52.037 0.032 0.000 0.627 229 A CB -1.128 17.899 19.000 0.046 0.000 0.818 229 A HN 0.560 nan 8.150 nan 0.000 0.445 230 N N -0.947 117.764 118.700 0.019 0.000 2.309 230 N HA -0.110 4.631 4.740 0.001 0.000 0.182 230 N C 1.379 176.891 175.510 0.002 0.000 1.018 230 N CA 0.813 53.871 53.050 0.014 0.000 0.876 230 N CB 0.010 38.505 38.487 0.013 0.000 0.972 230 N HN 0.252 nan 8.380 nan 0.000 0.434 231 K N 0.614 121.009 120.400 -0.007 0.000 2.211 231 K HA 0.089 4.410 4.320 0.001 0.000 0.201 231 K C 1.935 178.523 176.600 -0.020 0.000 1.052 231 K CA 0.279 56.555 56.287 -0.019 0.000 0.973 231 K CB -0.201 32.279 32.500 -0.033 0.000 0.766 231 K HN 0.005 nan 8.250 nan 0.000 0.466 232 V N 2.494 122.399 119.914 -0.015 0.000 2.407 232 V HA -0.169 3.952 4.120 0.001 0.000 0.248 232 V C 1.922 178.010 176.094 -0.010 0.000 1.055 232 V CA 1.494 63.784 62.300 -0.018 0.000 1.049 232 V CB -0.531 31.287 31.823 -0.008 0.000 0.662 232 V HN 0.316 nan 8.190 nan 0.000 0.455 233 I N -2.770 117.801 120.570 0.002 0.000 3.826 233 I HA 0.285 4.456 4.170 0.001 0.000 0.319 233 I C 0.768 176.886 176.117 0.001 0.000 1.394 233 I CA 0.065 61.369 61.300 0.006 0.000 1.197 233 I CB -0.123 37.889 38.000 0.021 0.000 1.096 233 I HN 0.038 nan 8.210 nan 0.000 0.409 234 S N 0.838 116.534 115.700 -0.007 0.000 2.638 234 S HA 0.282 4.753 4.470 0.001 0.000 0.256 234 S C 0.431 175.023 174.600 -0.012 0.000 1.089 234 S CA -0.047 58.148 58.200 -0.009 0.000 1.020 234 S CB 0.729 63.922 63.200 -0.012 0.000 1.252 234 S HN 0.612 nan 8.310 nan 0.000 0.542 235 S N 1.890 117.581 115.700 -0.015 0.000 2.964 235 S HA 0.040 4.511 4.470 0.001 0.000 0.356 235 S C -0.077 174.511 174.600 -0.020 0.000 1.118 235 S CA -0.281 57.910 58.200 -0.016 0.000 1.581 235 S CB -0.719 62.471 63.200 -0.017 0.000 1.227 235 S HN 0.482 nan 8.310 nan 0.000 0.594 236 S N 3.603 119.292 115.700 -0.018 0.000 2.423 236 S HA 0.650 5.121 4.470 0.001 0.000 0.317 236 S C 0.479 175.066 174.600 -0.021 0.000 1.065 236 S CA -0.193 57.994 58.200 -0.022 0.000 1.111 236 S CB 0.052 63.241 63.200 -0.020 0.000 0.968 236 S HN 0.980 nan 8.310 nan 0.000 0.474 247 A N 1.841 124.626 122.820 -0.060 0.000 1.873 247 A HA 0.041 4.362 4.320 0.001 0.000 0.215 247 A C 2.062 179.621 177.584 -0.042 0.000 1.186 247 A CA 1.915 53.922 52.037 -0.049 0.000 0.616 247 A CB -0.594 18.370 19.000 -0.060 0.000 0.823 247 A HN 0.078 nan 8.150 nan 0.000 0.442 248 V N -0.584 119.287 119.914 -0.073 0.000 2.223 248 V HA 0.153 4.274 4.120 0.001 0.000 0.244 248 V C 2.152 178.258 176.094 0.019 0.000 1.045 248 V CA 1.559 63.834 62.300 -0.041 0.000 1.000 248 V CB -2.036 29.703 31.823 -0.141 0.000 0.635 248 V HN 1.194 nan 8.190 nan 0.000 0.445 249 G N 1.109 109.914 108.800 0.007 0.000 2.550 249 G HA2 -0.425 3.535 3.960 0.001 0.000 0.277 249 G HA3 -0.425 3.535 3.960 0.001 0.000 0.277 249 G C 0.392 175.367 174.900 0.126 0.000 1.190 249 G CA 0.770 45.903 45.100 0.055 0.000 0.971 249 G HN 0.690 nan 8.290 nan 0.000 0.559 250 D N 0.686 121.147 120.400 0.103 0.000 2.354 250 D HA -0.045 4.596 4.640 0.001 0.000 0.216 250 D C 1.326 177.709 176.300 0.139 0.000 0.970 250 D CA 1.468 55.536 54.000 0.114 0.000 0.905 250 D CB -0.193 40.655 40.800 0.080 0.000 0.903 250 D HN 0.339 nan 8.370 nan 0.000 0.508 251 N N -0.494 118.299 118.700 0.155 0.000 2.346 251 N HA 0.117 4.858 4.740 0.001 0.000 0.225 251 N C -1.029 174.640 175.510 0.265 0.000 1.144 251 N CA -0.059 53.092 53.050 0.167 0.000 0.837 251 N CB 0.052 38.621 38.487 0.137 0.000 1.069 251 N HN 0.255 nan 8.380 nan 0.000 0.487 252 F N 1.131 121.130 119.950 0.081 0.000 2.831 252 F HA 0.275 4.802 4.527 0.001 0.000 0.346 252 F C -1.358 174.505 175.800 0.105 0.000 1.224 252 F CA -0.805 57.249 58.000 0.090 0.000 1.048 252 F CB 0.998 40.033 39.000 0.059 0.000 1.339 252 F HN -0.221 nan 8.300 nan 0.000 0.514 253 Q N 3.728 123.412 119.800 -0.194 0.000 2.322 253 Q HA 0.673 5.013 4.340 0.001 0.000 0.265 253 Q C -0.481 175.407 176.000 -0.187 0.000 0.985 253 Q CA -0.646 55.133 55.803 -0.040 0.000 0.849 253 Q CB 2.212 31.050 28.738 0.168 0.000 1.274 253 Q HN 0.585 nan 8.270 nan 0.000 0.449 254 T N 1.190 115.581 114.554 -0.273 0.000 2.889 254 T HA 0.502 4.853 4.350 0.001 0.000 0.315 254 T C -1.259 173.056 174.700 -0.641 0.000 1.291 254 T CA -0.847 60.837 62.100 -0.693 0.000 1.028 254 T CB 0.840 69.413 68.868 -0.492 0.000 1.235 254 T HN 0.748 nan 8.240 nan 0.000 0.491 258 L N 0.941 122.152 121.223 -0.020 0.000 2.021 258 L HA -0.143 4.198 4.340 0.001 0.000 0.215 258 L C 2.301 179.147 176.870 -0.040 0.000 1.074 258 L CA 2.857 57.681 54.840 -0.028 0.000 0.760 258 L CB -1.699 40.347 42.059 -0.021 0.000 0.889 258 L HN 1.031 nan 8.230 nan 0.000 0.433 259 T N -0.839 113.693 114.554 -0.037 0.000 2.951 259 T HA -0.108 4.243 4.350 0.001 0.000 0.268 259 T C 1.408 176.069 174.700 -0.064 0.000 1.073 259 T CA 0.915 62.991 62.100 -0.041 0.000 1.134 259 T CB -0.111 68.740 68.868 -0.027 0.000 0.884 259 T HN 0.316 nan 8.240 nan 0.000 0.479 260 D N 1.492 121.838 120.400 -0.091 0.000 2.087 260 D HA -0.038 4.602 4.640 0.001 0.000 0.192 260 D C 2.087 178.271 176.300 -0.192 0.000 0.993 260 D CA 0.895 54.794 54.000 -0.167 0.000 0.828 260 D CB -0.443 40.211 40.800 -0.244 0.000 0.968 260 D HN 0.332 nan 8.370 nan 0.000 0.448 261 I N 0.820 121.294 120.570 -0.160 0.000 2.151 261 I HA -0.313 3.858 4.170 0.001 0.000 0.243 261 I C 2.356 178.428 176.117 -0.075 0.000 1.080 261 I CA 1.324 62.553 61.300 -0.117 0.000 1.339 261 I CB -0.675 37.284 38.000 -0.068 0.000 1.039 261 I HN 0.007 nan 8.210 nan 0.000 0.409 262 T N 0.646 115.164 114.554 -0.060 0.000 2.665 262 T HA -0.124 4.226 4.350 0.001 0.000 0.268 262 T C 1.258 175.942 174.700 -0.027 0.000 1.035 262 T CA 1.136 63.213 62.100 -0.037 0.000 1.151 262 T CB -0.215 68.633 68.868 -0.033 0.000 0.862 262 T HN 0.282 nan 8.240 nan 0.000 0.438 266 T N 0.559 115.141 114.554 0.047 0.000 3.085 266 T HA 0.067 4.417 4.350 0.001 0.000 0.263 266 T C 1.196 175.909 174.700 0.022 0.000 1.127 266 T CA 1.568 63.684 62.100 0.027 0.000 1.103 266 T CB -0.352 68.520 68.868 0.007 0.000 0.921 266 T HN 0.583 nan 8.240 nan 0.000 0.510 267 N N -1.123 117.610 118.700 0.055 0.000 2.239 267 N HA 0.171 4.912 4.740 0.001 0.000 0.208 267 N C 0.326 175.752 175.510 -0.139 0.000 1.200 267 N CA 0.066 53.084 53.050 -0.054 0.000 0.895 267 N CB 0.653 39.075 38.487 -0.109 0.000 1.085 267 N HN 0.256 nan 8.380 nan 0.000 0.500 268 Y N -0.024 120.306 120.300 0.050 0.000 2.432 268 Y HA 0.150 4.701 4.550 0.001 0.000 0.252 268 Y C 2.238 178.185 175.900 0.078 0.000 1.097 268 Y CA -0.235 57.922 58.100 0.094 0.000 1.250 268 Y CB 0.173 38.747 38.460 0.191 0.000 1.245 268 Y HN -0.004 nan 8.280 nan 0.000 0.522 269 S N 0.328 116.145 115.700 0.194 0.000 2.414 269 S HA -0.365 4.106 4.470 0.001 0.000 0.241 269 S C 2.180 176.840 174.600 0.099 0.000 1.079 269 S CA 2.058 60.331 58.200 0.122 0.000 1.087 269 S CB -1.261 61.984 63.200 0.075 0.000 0.927 269 S HN 0.557 nan 8.310 nan 0.000 0.456 270 S N 0.992 116.741 115.700 0.082 0.000 2.419 270 S HA -0.019 4.451 4.470 0.001 0.000 0.235 270 S C 1.685 176.330 174.600 0.075 0.000 1.019 270 S CA 0.910 59.146 58.200 0.060 0.000 0.982 270 S CB -0.985 62.238 63.200 0.038 0.000 0.789 270 S HN 0.474 nan 8.310 nan 0.000 0.490 271 V N 1.006 120.990 119.914 0.116 0.000 3.026 271 V HA -0.027 4.093 4.120 0.001 0.000 0.265 271 V C 1.818 177.964 176.094 0.087 0.000 1.121 271 V CA 1.068 63.441 62.300 0.121 0.000 1.142 271 V CB -0.698 31.241 31.823 0.193 0.000 0.730 271 V HN 0.444 nan 8.190 nan 0.000 0.503 272 L N 0.423 121.693 121.223 0.078 0.000 2.395 272 L HA -0.021 4.320 4.340 0.001 0.000 0.218 272 L C 2.386 179.283 176.870 0.046 0.000 1.130 272 L CA 1.559 56.435 54.840 0.059 0.000 0.826 272 L CB -1.033 41.059 42.059 0.056 0.000 0.941 272 L HN 0.511 nan 8.230 nan 0.000 0.451 273 K N 0.743 121.169 120.400 0.042 0.000 2.362 273 K HA -0.036 4.285 4.320 0.001 0.000 0.200 273 K C 0.011 176.628 176.600 0.029 0.000 1.046 273 K CA 0.726 57.032 56.287 0.031 0.000 0.952 273 K CB -0.333 32.182 32.500 0.026 0.000 0.753 273 K HN 0.420 nan 8.250 nan 0.000 0.466 274 N N 0.839 119.560 118.700 0.036 0.000 2.653 274 N HA 0.130 4.871 4.740 0.001 0.000 0.261 274 N C -0.918 174.614 175.510 0.037 0.000 1.216 274 N CA -0.682 52.388 53.050 0.033 0.000 0.784 274 N CB 1.492 39.998 38.487 0.030 0.000 1.327 274 N HN 0.024 nan 8.380 nan 0.000 0.539 275 V N -1.041 118.895 119.914 0.037 0.000 2.769 275 V HA 0.759 4.880 4.120 0.001 0.000 0.312 275 V C -1.063 175.052 176.094 0.035 0.000 1.058 275 V CA -0.557 61.765 62.300 0.037 0.000 0.952 275 V CB 1.874 33.719 31.823 0.038 0.000 1.019 275 V HN 0.373 nan 8.190 nan 0.000 0.445 276 D N 2.192 122.613 120.400 0.034 0.000 2.549 276 D HA 0.521 5.162 4.640 0.001 0.000 0.251 276 D C -0.818 175.499 176.300 0.028 0.000 1.153 276 D CA 0.063 54.081 54.000 0.029 0.000 0.861 276 D CB 1.797 42.608 40.800 0.019 0.000 1.207 276 D HN 0.783 nan 8.370 nan 0.000 0.543 277 S N 2.782 118.495 115.700 0.022 0.000 2.457 277 S HA 0.423 4.893 4.470 0.001 0.000 0.289 277 S C -0.921 173.683 174.600 0.008 0.000 1.163 277 S CA -0.541 57.663 58.200 0.007 0.000 1.078 277 S CB 0.649 63.834 63.200 -0.025 0.000 0.987 277 S HN 0.375 nan 8.310 nan 0.000 0.482 278 Q N 3.033 122.838 119.800 0.009 0.000 2.345 278 Q HA 0.327 4.668 4.340 0.001 0.000 0.275 278 Q C -1.623 174.386 176.000 0.015 0.000 1.063 278 Q CA -0.501 55.313 55.803 0.018 0.000 0.819 278 Q CB 2.178 30.916 28.738 -0.001 0.000 1.356 278 Q HN 0.857 nan 8.270 nan 0.000 0.418 279 E N 2.725 122.941 120.200 0.026 0.000 2.179 279 E HA 0.291 4.642 4.350 0.001 0.000 0.275 279 E C -0.696 175.936 176.600 0.053 0.000 0.945 279 E CA -0.795 55.617 56.400 0.019 0.000 0.792 279 E CB 1.093 30.785 29.700 -0.013 0.000 1.125 279 E HN 0.441 nan 8.360 nan 0.000 0.397 280 L N 4.018 125.283 121.223 0.070 0.000 2.578 280 L HA -0.001 4.339 4.340 0.001 0.000 0.279 280 L C -0.094 176.925 176.870 0.248 0.000 1.227 280 L CA 1.169 56.098 54.840 0.148 0.000 0.900 280 L CB 0.138 42.314 42.059 0.195 0.000 1.144 280 L HN 0.515 nan 8.230 nan 0.000 0.496 281 K N 2.497 123.051 120.400 0.257 0.000 2.106 281 K HA 0.878 5.199 4.320 0.001 0.000 0.246 281 K C -0.038 176.759 176.600 0.327 0.000 0.987 281 K CA -0.405 56.075 56.287 0.321 0.000 0.904 281 K CB 1.514 34.108 32.500 0.157 0.000 1.071 281 K HN 0.796 nan 8.250 nan 0.000 0.453 282 G N 0.379 109.316 108.800 0.228 0.000 2.352 282 G HA2 0.021 3.982 3.960 0.001 0.000 0.302 282 G HA3 0.021 3.982 3.960 0.001 0.000 0.302 282 G C -1.717 172.989 174.900 -0.324 0.000 1.370 282 G CA -0.830 44.078 45.100 -0.321 0.000 0.918 282 G HN 0.336 nan 8.290 nan 0.000 0.610 283 E N -0.408 119.550 120.200 -0.403 0.000 2.231 283 E HA 0.555 4.905 4.350 0.001 0.000 0.277 283 E C 0.568 177.079 176.600 -0.148 0.000 0.999 283 E CA -0.143 56.165 56.400 -0.152 0.000 0.827 283 E CB 1.686 31.332 29.700 -0.091 0.000 1.101 283 E HN 0.851 nan 8.360 nan 0.000 0.393 284 G N 2.120 111.011 108.800 0.152 0.000 2.353 284 G HA2 0.396 4.357 3.960 0.001 0.000 0.284 284 G HA3 0.396 4.357 3.960 0.001 0.000 0.284 284 G C -0.193 174.788 174.900 0.135 0.000 1.172 284 G CA -0.278 44.972 45.100 0.250 0.000 0.854 284 G HN 0.364 nan 8.290 nan 0.000 0.485 288 Y N 5.047 125.404 120.300 0.093 0.000 3.059 288 Y HA -0.011 4.540 4.550 0.001 0.000 0.343 288 Y C 0.553 176.511 175.900 0.096 0.000 1.273 288 Y CA 1.315 59.473 58.100 0.097 0.000 1.572 288 Y CB 0.658 39.151 38.460 0.054 0.000 1.228 288 Y HN 0.550 nan 8.280 nan 0.000 0.610 289 S N 5.022 120.443 115.700 -0.466 0.000 2.596 289 S HA 0.270 4.741 4.470 0.001 0.000 0.318 289 S C 0.557 174.974 174.600 -0.305 0.000 1.097 289 S CA -0.643 57.413 58.200 -0.239 0.000 1.080 289 S CB 0.773 63.860 63.200 -0.188 0.000 0.991 289 S HN 0.912 nan 8.310 nan 0.000 0.471 290 E N 2.427 122.622 120.200 -0.008 0.000 2.035 290 E HA -0.221 4.130 4.350 0.001 0.000 0.204 290 E C 2.185 178.837 176.600 0.088 0.000 1.025 290 E CA 2.187 58.658 56.400 0.118 0.000 0.835 290 E CB -0.270 29.516 29.700 0.143 0.000 0.764 290 E HN 0.888 nan 8.360 nan 0.000 0.457 291 S N 0.416 116.185 115.700 0.116 0.000 2.401 291 S HA -0.300 4.171 4.470 0.001 0.000 0.236 291 S C 2.070 176.782 174.600 0.186 0.000 1.058 291 S CA 1.892 60.188 58.200 0.160 0.000 1.151 291 S CB -0.957 62.384 63.200 0.234 0.000 1.049 291 S HN 0.262 nan 8.310 nan 0.000 0.432 292 Y N 2.376 122.648 120.300 -0.047 0.000 2.220 292 Y HA 0.275 4.826 4.550 0.001 0.000 0.291 292 Y C 2.380 178.271 175.900 -0.016 0.000 1.129 292 Y CA 0.099 58.180 58.100 -0.031 0.000 1.161 292 Y CB -1.067 37.369 38.460 -0.041 0.000 0.997 292 Y HN 0.617 nan 8.280 nan 0.000 0.522 293 G N -0.719 108.091 108.800 0.016 0.000 2.204 293 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 293 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 293 G C -0.403 174.506 174.900 0.015 0.000 1.062 293 G CA 0.178 45.258 45.100 -0.033 0.000 0.798 293 G HN 0.253 nan 8.290 nan 0.000 0.496 294 F N -0.447 119.301 119.950 -0.337 0.000 2.686 294 F HA 0.575 5.103 4.527 0.001 0.000 0.311 294 F C -1.205 174.480 175.800 -0.193 0.000 1.128 294 F CA -1.611 56.325 58.000 -0.106 0.000 0.946 294 F CB 1.627 40.653 39.000 0.043 0.000 1.336 294 F HN -0.057 nan 8.300 nan 0.000 0.457 295 D N 2.945 123.616 120.400 0.450 0.000 2.339 295 D HA 0.424 5.065 4.640 0.001 0.000 0.241 295 D C -0.794 175.713 176.300 0.344 0.000 1.183 295 D CA 0.171 54.371 54.000 0.334 0.000 0.859 295 D CB 0.697 41.657 40.800 0.268 0.000 1.067 295 D HN 0.156 nan 8.370 nan 0.000 0.484 296 L N 2.853 124.164 121.223 0.146 0.000 2.379 296 L HA 0.313 4.654 4.340 0.001 0.000 0.269 296 L C -0.237 176.607 176.870 -0.044 0.000 1.084 296 L CA -0.863 53.942 54.840 -0.059 0.000 0.802 296 L CB 0.228 42.090 42.059 -0.329 0.000 1.175 296 L HN 0.348 nan 8.230 nan 0.000 0.448 297 Y N 1.937 122.073 120.300 -0.274 0.000 2.309 297 Y HA 0.415 4.966 4.550 0.002 0.000 0.327 297 Y C -1.098 174.554 175.900 -0.413 0.000 1.172 297 Y CA -0.236 57.755 58.100 -0.182 0.000 1.280 297 Y CB 0.431 38.824 38.460 -0.110 0.000 1.234 297 Y HN 0.408 nan 8.280 nan 0.000 0.512 298 Y N 5.470 125.219 120.300 -0.919 0.000 2.544 298 Y HA 0.350 4.901 4.550 0.002 0.000 0.342 298 Y C -1.482 173.992 175.900 -0.709 0.000 1.062 298 Y CA -1.286 56.435 58.100 -0.633 0.000 1.023 298 Y CB 1.430 39.718 38.460 -0.287 0.000 1.308 298 Y HN 0.549 nan 8.280 nan 0.000 0.457 299 F N 2.576 122.335 119.950 -0.318 0.000 2.426 299 F HA 0.813 5.341 4.527 0.002 0.000 0.348 299 F C -0.492 175.274 175.800 -0.056 0.000 1.124 299 F CA -1.020 56.883 58.000 -0.162 0.000 1.008 299 F CB 0.785 39.757 39.000 -0.047 0.000 1.139 299 F HN 0.525 nan 8.300 nan 0.000 0.452 300 A N 7.983 130.421 122.820 -0.637 0.000 2.260 300 A HA 0.615 4.936 4.320 0.001 0.000 0.312 300 A C -2.749 174.394 177.584 -0.735 0.000 1.321 300 A CA -1.774 49.966 52.037 -0.495 0.000 0.928 300 A CB -0.226 18.590 19.000 -0.307 0.000 1.158 300 A HN 0.544 nan 8.150 nan 0.000 0.542 301 P HA 0.023 nan 4.420 nan 0.000 0.271 301 P C -0.377 176.810 177.300 -0.189 0.000 1.226 301 P CA -0.099 62.839 63.100 -0.269 0.000 0.765 301 P CB 0.588 32.272 31.700 -0.027 0.000 0.835 302 D N 4.557 124.867 120.400 -0.149 0.000 2.426 302 D HA -0.101 4.540 4.640 0.001 0.000 0.261 302 D C 0.905 177.177 176.300 -0.046 0.000 1.245 302 D CA 0.324 54.274 54.000 -0.084 0.000 0.917 302 D CB 0.537 41.316 40.800 -0.036 0.000 1.123 302 D HN 0.294 nan 8.370 nan 0.000 0.508 303 E N 2.664 122.835 120.200 -0.048 0.000 2.187 303 E HA -0.164 4.187 4.350 0.001 0.000 0.199 303 E C 1.562 178.153 176.600 -0.015 0.000 1.004 303 E CA 1.238 57.620 56.400 -0.030 0.000 0.813 303 E CB -0.084 29.597 29.700 -0.032 0.000 0.736 303 E HN 0.585 nan 8.360 nan 0.000 0.468 304 T N 0.730 115.276 114.554 -0.014 0.000 2.698 304 T HA -0.141 4.210 4.350 0.001 0.000 0.260 304 T C 1.650 176.348 174.700 -0.003 0.000 1.044 304 T CA 1.500 63.596 62.100 -0.008 0.000 1.149 304 T CB -0.425 68.438 68.868 -0.008 0.000 0.864 304 T HN 0.167 nan 8.240 nan 0.000 0.419 305 D N 0.779 121.180 120.400 0.002 0.000 2.149 305 D HA -0.103 4.538 4.640 0.001 0.000 0.198 305 D C 1.888 178.194 176.300 0.009 0.000 0.990 305 D CA 0.552 54.556 54.000 0.007 0.000 0.839 305 D CB -0.324 40.491 40.800 0.024 0.000 0.948 305 D HN 0.145 nan 8.370 nan 0.000 0.460 306 L N 0.386 121.620 121.223 0.017 0.000 2.450 306 L HA -0.037 4.304 4.340 0.001 0.000 0.224 306 L C 1.771 178.653 176.870 0.021 0.000 1.149 306 L CA 1.545 56.403 54.840 0.029 0.000 0.816 306 L CB -0.312 41.766 42.059 0.031 0.000 0.932 306 L HN 0.102 nan 8.230 nan 0.000 0.449 307 E N -0.927 119.278 120.200 0.007 0.000 2.127 307 E HA -0.137 4.214 4.350 0.001 0.000 0.191 307 E C 2.261 178.857 176.600 -0.006 0.000 0.964 307 E CA 0.183 56.586 56.400 0.005 0.000 0.832 307 E CB -0.018 29.683 29.700 0.002 0.000 0.790 307 E HN 0.411 nan 8.360 nan 0.000 0.465 308 R N 0.290 120.780 120.500 -0.017 0.000 2.120 308 R HA -0.112 4.228 4.340 0.001 0.000 0.234 308 R C 1.928 178.186 176.300 -0.070 0.000 1.123 308 R CA 1.096 57.175 56.100 -0.034 0.000 0.975 308 R CB 0.070 30.351 30.300 -0.031 0.000 0.866 308 R HN 0.081 nan 8.270 nan 0.000 0.446 309 V N 0.566 120.434 119.914 -0.076 0.000 2.407 309 V HA -0.172 3.948 4.120 0.001 0.000 0.245 309 V C 2.083 178.093 176.094 -0.140 0.000 1.041 309 V CA 1.179 63.379 62.300 -0.167 0.000 1.040 309 V CB -0.269 31.486 31.823 -0.113 0.000 0.671 309 V HN 0.204 nan 8.190 nan 0.000 0.455 310 I N 0.341 120.917 120.570 0.010 0.000 2.286 310 I HA -0.143 4.027 4.170 0.001 0.000 0.248 310 I C 1.339 177.496 176.117 0.067 0.000 1.115 310 I CA 0.838 62.201 61.300 0.106 0.000 1.392 310 I CB -0.844 37.211 38.000 0.091 0.000 1.065 310 I HN 0.375 nan 8.210 nan 0.000 0.418 314 K N 1.065 121.565 120.400 0.167 0.000 1.995 314 K HA -0.062 4.259 4.320 0.001 0.000 0.207 314 K C 1.831 178.478 176.600 0.079 0.000 1.041 314 K CA 1.339 57.689 56.287 0.105 0.000 0.942 314 K CB -0.072 32.471 32.500 0.072 0.000 0.731 314 K HN 0.011 nan 8.250 nan 0.000 0.439 315 K N 1.211 121.644 120.400 0.056 0.000 2.360 315 K HA -0.112 4.209 4.320 0.001 0.000 0.201 315 K C 1.504 178.138 176.600 0.057 0.000 1.046 315 K CA 1.626 57.940 56.287 0.045 0.000 0.940 315 K CB 0.069 32.585 32.500 0.026 0.000 0.748 315 K HN 0.163 nan 8.250 nan 0.000 0.465 316 S N -1.139 114.608 115.700 0.078 0.000 2.556 316 S HA 0.102 4.572 4.470 0.001 0.000 0.216 316 S C 1.020 175.678 174.600 0.097 0.000 0.970 316 S CA -0.290 57.964 58.200 0.089 0.000 0.912 316 S CB 0.243 63.507 63.200 0.108 0.000 0.790 316 S HN 0.076 nan 8.310 nan 0.000 0.504 317 L N 0.546 121.825 121.223 0.093 0.000 3.701 317 L HA 0.637 4.978 4.340 0.001 0.000 0.182 317 L C -0.171 176.743 176.870 0.074 0.000 1.227 317 L CA 0.538 55.429 54.840 0.085 0.000 0.926 317 L CB -0.135 41.969 42.059 0.075 0.000 1.561 317 L HN 0.147 nan 8.230 nan 0.000 0.672 318 D N 0.000 120.438 120.400 0.064 0.000 6.856 318 D HA 0.000 4.641 4.640 0.001 0.000 0.175 318 D CA 0.000 54.031 54.000 0.052 0.000 0.868 318 D CB 0.000 40.828 40.800 0.047 0.000 0.688 318 D HN 0.000 nan 8.370 nan 0.000 0.683