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 2pd5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHIYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.642 177.584 0.097 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 S N 0.969 116.689 115.700 0.034 0.000 2.503 2 S HA 0.249 4.739 4.470 0.033 0.000 0.217 2 S C 0.754 175.392 174.600 0.064 0.000 0.999 2 S CA 0.368 58.600 58.200 0.053 0.000 0.914 2 S CB 0.009 63.132 63.200 -0.128 0.000 0.782 2 S HN 0.746 nan 8.310 nan 0.000 0.520 3 R N -0.296 120.215 120.500 0.019 0.000 2.837 3 R HA 0.687 5.047 4.340 0.033 0.000 0.271 3 R C -1.632 174.650 176.300 -0.030 0.000 0.993 3 R CA -0.789 55.301 56.100 -0.018 0.000 0.931 3 R CB 1.812 32.095 30.300 -0.028 0.000 1.206 3 R HN 0.270 nan 8.270 nan 0.000 0.474 4 I N 1.737 122.269 120.570 -0.063 0.000 2.474 4 I HA 0.250 4.440 4.170 0.033 0.000 0.294 4 I C -0.979 175.103 176.117 -0.058 0.000 1.005 4 I CA -1.257 60.009 61.300 -0.057 0.000 1.113 4 I CB 1.670 39.631 38.000 -0.064 0.000 1.289 4 I HN 0.458 nan 8.210 nan 0.000 0.436 5 L N 8.227 129.430 121.223 -0.033 0.000 2.418 5 L HA 0.341 4.701 4.340 0.033 0.000 0.274 5 L C -0.941 175.923 176.870 -0.011 0.000 1.135 5 L CA 0.516 55.347 54.840 -0.015 0.000 0.870 5 L CB 0.186 42.240 42.059 -0.008 0.000 1.154 5 L HN 0.499 nan 8.230 nan 0.000 0.462 6 L N 4.242 125.469 121.223 0.008 0.000 2.416 6 L HA 0.327 4.687 4.340 0.033 0.000 0.262 6 L C 1.084 177.976 176.870 0.037 0.000 1.093 6 L CA -0.703 54.153 54.840 0.027 0.000 0.801 6 L CB 0.749 42.846 42.059 0.063 0.000 1.191 6 L HN 0.735 nan 8.230 nan 0.000 0.459 7 N N 0.209 118.935 118.700 0.044 0.000 2.571 7 N HA -0.148 4.612 4.740 0.033 0.000 0.189 7 N C 0.650 176.202 175.510 0.070 0.000 1.154 7 N CA 0.324 53.404 53.050 0.049 0.000 0.907 7 N CB -0.531 37.986 38.487 0.050 0.000 0.977 7 N HN 0.608 nan 8.380 nan 0.000 0.449 8 N N -0.435 118.309 118.700 0.074 0.000 2.230 8 N HA 0.127 4.887 4.740 0.033 0.000 0.202 8 N C 1.094 176.636 175.510 0.053 0.000 1.119 8 N CA 0.433 53.527 53.050 0.074 0.000 0.851 8 N CB -0.145 38.377 38.487 0.059 0.000 0.990 8 N HN 0.269 nan 8.380 nan 0.000 0.497 9 G N -0.828 108.000 108.800 0.047 0.000 2.179 9 G HA2 -0.217 3.763 3.960 0.033 0.000 0.260 9 G HA3 -0.217 3.763 3.960 0.033 0.000 0.260 9 G C 0.272 175.197 174.900 0.042 0.000 0.977 9 G CA 0.295 45.416 45.100 0.036 0.000 0.641 9 G HN 0.833 nan 8.290 nan 0.000 0.533 10 A N -0.179 122.680 122.820 0.065 0.000 2.286 10 A HA 0.724 5.064 4.320 0.033 0.000 0.286 10 A C 0.326 177.968 177.584 0.096 0.000 1.097 10 A CA -0.142 51.955 52.037 0.099 0.000 0.821 10 A CB 0.676 19.772 19.000 0.159 0.000 1.076 10 A HN 0.160 nan 8.150 nan 0.000 0.490 11 K N 1.011 121.471 120.400 0.101 0.000 2.206 11 K HA 0.427 4.766 4.320 0.033 0.000 0.264 11 K C -0.888 175.674 176.600 -0.063 0.000 0.967 11 K CA -0.119 56.181 56.287 0.023 0.000 0.844 11 K CB 1.652 34.164 32.500 0.019 0.000 1.099 11 K HN 0.815 nan 8.250 nan 0.000 0.441 12 M N 4.283 123.715 119.600 -0.281 0.000 2.227 12 M HA 0.340 4.840 4.480 0.033 0.000 0.335 12 M C -2.488 173.556 176.300 -0.427 0.000 1.053 12 M CA -1.843 52.979 55.300 -0.796 0.000 0.973 12 M CB 1.824 33.868 32.600 -0.927 0.000 1.623 12 M HN 0.085 nan 8.290 nan 0.000 0.434 13 P HA 0.040 nan 4.420 nan 0.000 0.267 13 P C 0.465 177.815 177.300 0.084 0.000 1.205 13 P CA 0.078 63.170 63.100 -0.014 0.000 0.765 13 P CB 0.124 31.906 31.700 0.136 0.000 0.828 14 I N 0.585 121.214 120.570 0.098 0.000 3.111 14 I HA 0.087 4.277 4.170 0.033 0.000 0.272 14 I C 0.160 176.341 176.117 0.106 0.000 1.268 14 I CA 0.909 62.256 61.300 0.078 0.000 1.467 14 I CB -0.065 37.948 38.000 0.022 0.000 1.087 14 I HN 0.092 nan 8.210 nan 0.000 0.467 15 L N 2.458 123.788 121.223 0.179 0.000 2.319 15 L HA 0.831 5.191 4.340 0.033 0.000 0.281 15 L C -0.076 176.907 176.870 0.188 0.000 1.005 15 L CA -0.370 54.553 54.840 0.138 0.000 0.828 15 L CB 0.956 43.072 42.059 0.095 0.000 1.227 15 L HN 0.156 nan 8.230 nan 0.000 0.415 16 G N 3.656 112.469 108.800 0.021 0.000 2.630 16 G HA2 0.555 4.535 3.960 0.033 0.000 0.296 16 G HA3 0.555 4.535 3.960 0.033 0.000 0.296 16 G C -1.926 173.059 174.900 0.142 0.000 1.285 16 G CA -0.740 44.278 45.100 -0.137 0.000 0.958 16 G HN 0.534 nan 8.290 nan 0.000 0.479 17 L N 1.329 122.646 121.223 0.157 0.000 2.264 17 L HA 0.708 5.068 4.340 0.033 0.000 0.289 17 L C 0.777 177.666 176.870 0.031 0.000 1.044 17 L CA -0.274 54.599 54.840 0.055 0.000 0.807 17 L CB 0.897 42.838 42.059 -0.197 0.000 1.192 17 L HN 0.628 nan 8.230 nan 0.000 0.425 18 G N 1.949 110.780 108.800 0.052 0.000 2.476 18 G HA2 0.429 4.409 3.960 0.033 0.000 0.269 18 G HA3 0.429 4.409 3.960 0.033 0.000 0.269 18 G C 0.395 175.321 174.900 0.042 0.000 1.195 18 G CA 0.295 45.442 45.100 0.079 0.000 0.843 18 G HN 0.803 nan 8.290 nan 0.000 0.545 19 T N -2.623 111.969 114.554 0.062 0.000 3.087 19 T HA 0.056 4.426 4.350 0.033 0.000 0.283 19 T C 0.076 174.718 174.700 -0.096 0.000 0.956 19 T CA -0.523 61.596 62.100 0.032 0.000 0.894 19 T CB -0.095 68.857 68.868 0.139 0.000 1.160 19 T HN 0.450 nan 8.240 nan 0.000 0.532 20 W N 3.864 124.798 121.300 -0.611 0.000 2.381 20 W HA 0.456 5.138 4.660 0.037 0.000 0.321 20 W C 0.491 176.785 176.519 -0.376 0.000 1.407 20 W CA -0.509 56.277 57.345 -0.932 0.000 1.274 20 W CB -0.072 28.736 29.460 -1.086 0.000 1.310 20 W HN 0.424 nan 8.180 nan 0.000 0.551 21 K N 2.291 122.474 120.400 -0.361 0.000 3.548 21 K HA -0.169 4.171 4.320 0.033 0.000 0.296 21 K C 0.175 176.647 176.600 -0.214 0.000 1.324 21 K CA 0.964 57.008 56.287 -0.405 0.000 0.976 21 K CB -1.818 30.235 32.500 -0.744 0.000 1.294 21 K HN 0.367 nan 8.250 nan 0.000 0.464 22 S N 2.415 118.035 115.700 -0.132 0.000 2.455 22 S HA 0.242 4.732 4.470 0.033 0.000 0.278 22 S C -2.176 172.402 174.600 -0.036 0.000 1.216 22 S CA -0.893 57.260 58.200 -0.079 0.000 1.055 22 S CB 0.721 63.891 63.200 -0.052 0.000 0.939 22 S HN -0.002 nan 8.310 nan 0.000 0.494 23 P HA 0.128 nan 4.420 nan 0.000 0.269 23 P C -1.849 175.452 177.300 0.002 0.000 1.215 23 P CA -1.284 61.808 63.100 -0.013 0.000 0.780 23 P CB 0.068 31.755 31.700 -0.021 0.000 0.898 24 P HA -0.153 nan 4.420 nan 0.000 0.219 24 P C 1.486 178.792 177.300 0.010 0.000 1.146 24 P CA 1.737 64.850 63.100 0.022 0.000 0.808 24 P CB -0.515 31.204 31.700 0.031 0.000 0.779 25 G N -0.730 108.072 108.800 0.004 0.000 2.535 25 G HA2 -0.218 3.762 3.960 0.033 0.000 0.218 25 G HA3 -0.218 3.762 3.960 0.033 0.000 0.218 25 G C 1.302 176.196 174.900 -0.009 0.000 1.122 25 G CA 0.622 45.721 45.100 -0.002 0.000 0.769 25 G HN 0.373 nan 8.290 nan 0.000 0.549 26 Q N -1.771 118.021 119.800 -0.013 0.000 2.123 26 Q HA 0.215 4.575 4.340 0.033 0.000 0.244 26 Q C 1.933 177.918 176.000 -0.024 0.000 0.769 26 Q CA -0.184 55.606 55.803 -0.021 0.000 0.938 26 Q CB 0.556 29.276 28.738 -0.030 0.000 1.170 26 Q HN 0.211 nan 8.270 nan 0.000 0.469 27 V N 0.923 120.827 119.914 -0.016 0.000 2.626 27 V HA -0.198 3.942 4.120 0.033 0.000 0.252 27 V C 1.837 177.920 176.094 -0.017 0.000 1.067 27 V CA 2.313 64.602 62.300 -0.017 0.000 1.081 27 V CB -0.075 31.750 31.823 0.004 0.000 0.686 27 V HN 0.403 nan 8.190 nan 0.000 0.468 28 T N -0.114 114.434 114.554 -0.010 0.000 2.674 28 T HA -0.215 4.155 4.350 0.033 0.000 0.265 28 T C 1.817 176.504 174.700 -0.021 0.000 1.039 28 T CA 1.904 63.997 62.100 -0.011 0.000 1.150 28 T CB -0.239 68.626 68.868 -0.005 0.000 0.864 28 T HN 0.500 nan 8.240 nan 0.000 0.427 29 E N 1.298 121.484 120.200 -0.023 0.000 2.118 29 E HA -0.047 4.323 4.350 0.033 0.000 0.195 29 E C 2.195 178.768 176.600 -0.044 0.000 0.992 29 E CA 1.322 57.705 56.400 -0.028 0.000 0.804 29 E CB -0.597 29.088 29.700 -0.024 0.000 0.741 29 E HN 0.444 nan 8.360 nan 0.000 0.458 30 A N -0.160 122.628 122.820 -0.054 0.000 1.902 30 A HA -0.153 4.187 4.320 0.033 0.000 0.217 30 A C 2.495 180.009 177.584 -0.118 0.000 1.181 30 A CA 1.744 53.729 52.037 -0.086 0.000 0.623 30 A CB -0.733 18.215 19.000 -0.087 0.000 0.818 30 A HN 0.195 nan 8.150 nan 0.000 0.443 31 V N -0.028 119.834 119.914 -0.087 0.000 2.427 31 V HA -0.241 3.899 4.120 0.033 0.000 0.248 31 V C 2.400 178.450 176.094 -0.073 0.000 1.051 31 V CA 2.269 64.516 62.300 -0.088 0.000 1.048 31 V CB -0.684 31.113 31.823 -0.043 0.000 0.666 31 V HN 0.544 nan 8.190 nan 0.000 0.456 32 K N -0.155 120.214 120.400 -0.051 0.000 2.057 32 K HA -0.134 4.205 4.320 0.033 0.000 0.207 32 K C 2.059 178.632 176.600 -0.045 0.000 1.049 32 K CA 1.425 57.689 56.287 -0.038 0.000 0.931 32 K CB -0.417 32.068 32.500 -0.026 0.000 0.714 32 K HN 0.305 nan 8.250 nan 0.000 0.440 33 V N 1.202 121.082 119.914 -0.057 0.000 2.358 33 V HA -0.228 3.912 4.120 0.033 0.000 0.246 33 V C 2.301 178.353 176.094 -0.070 0.000 1.047 33 V CA 1.947 64.216 62.300 -0.052 0.000 1.035 33 V CB -0.602 31.192 31.823 -0.047 0.000 0.658 33 V HN 0.369 nan 8.190 nan 0.000 0.452 34 A N 0.103 122.830 122.820 -0.155 0.000 1.883 34 A HA -0.201 4.139 4.320 0.033 0.000 0.217 34 A C 2.180 179.738 177.584 -0.042 0.000 1.186 34 A CA 2.028 53.910 52.037 -0.257 0.000 0.624 34 A CB -0.570 18.058 19.000 -0.619 0.000 0.822 34 A HN 0.499 nan 8.150 nan 0.000 0.444 35 I N -0.116 120.426 120.570 -0.046 0.000 2.226 35 I HA -0.250 3.940 4.170 0.033 0.000 0.245 35 I C 1.781 177.881 176.117 -0.028 0.000 1.100 35 I CA 1.548 62.840 61.300 -0.013 0.000 1.374 35 I CB -0.556 37.439 38.000 -0.009 0.000 1.057 35 I HN 0.268 nan 8.210 nan 0.000 0.413 36 D N 0.485 120.868 120.400 -0.028 0.000 2.178 36 D HA -0.128 4.532 4.640 0.033 0.000 0.201 36 D C 2.084 178.366 176.300 -0.030 0.000 0.980 36 D CA 1.553 55.540 54.000 -0.022 0.000 0.842 36 D CB -0.081 40.711 40.800 -0.014 0.000 0.948 36 D HN 0.387 nan 8.370 nan 0.000 0.472 37 V N -3.979 115.910 119.914 -0.042 0.000 3.650 37 V HA 0.550 4.690 4.120 0.033 0.000 0.271 37 V C 1.390 177.322 176.094 -0.270 0.000 1.281 37 V CA 0.885 63.146 62.300 -0.064 0.000 1.120 37 V CB 0.577 32.412 31.823 0.019 0.000 0.856 37 V HN 0.212 nan 8.190 nan 0.000 0.443 38 G N -1.458 107.110 108.800 -0.387 0.000 2.613 38 G HA2 -0.128 3.852 3.960 0.033 0.000 0.199 38 G HA3 -0.128 3.852 3.960 0.033 0.000 0.199 38 G C -0.285 174.208 174.900 -0.679 0.000 0.991 38 G CA -0.231 44.531 45.100 -0.564 0.000 0.756 38 G HN 0.415 nan 8.290 nan 0.000 0.515 39 Y N 1.371 121.225 120.300 -0.744 0.000 2.610 39 Y HA 0.504 5.074 4.550 0.033 0.000 0.332 39 Y C 1.748 177.613 175.900 -0.058 0.000 1.201 39 Y CA 0.183 58.101 58.100 -0.303 0.000 1.465 39 Y CB 0.680 39.047 38.460 -0.155 0.000 1.283 39 Y HN -0.021 nan 8.280 nan 0.000 0.563 40 R N 0.700 121.341 120.500 0.234 0.000 2.487 40 R HA 0.059 4.419 4.340 0.033 0.000 0.272 40 R C -0.498 175.996 176.300 0.324 0.000 0.928 40 R CA 0.004 56.237 56.100 0.222 0.000 1.077 40 R CB 0.191 30.598 30.300 0.179 0.000 1.265 40 R HN 0.778 nan 8.270 nan 0.000 0.537 41 H N 0.730 119.955 119.070 0.259 0.000 2.547 41 H HA 0.417 4.993 4.556 0.033 0.000 0.342 41 H C -0.927 174.560 175.328 0.264 0.000 1.048 41 H CA -0.646 55.574 56.048 0.287 0.000 1.204 41 H CB 1.149 31.055 29.762 0.239 0.000 1.493 41 H HN -0.197 nan 8.280 nan 0.000 0.511 42 I N 4.464 125.305 120.570 0.451 0.000 2.436 42 I HA 0.100 4.290 4.170 0.033 0.000 0.289 42 I C -0.441 175.874 176.117 0.329 0.000 1.010 42 I CA -0.608 60.846 61.300 0.258 0.000 1.098 42 I CB 1.402 39.497 38.000 0.159 0.000 1.266 42 I HN 0.739 nan 8.210 nan 0.000 0.434 43 D N 5.284 125.819 120.400 0.225 0.000 2.317 43 D HA 0.486 5.146 4.640 0.033 0.000 0.234 43 D C -0.750 175.708 176.300 0.263 0.000 1.112 43 D CA 0.118 54.274 54.000 0.259 0.000 0.840 43 D CB 0.911 41.843 40.800 0.221 0.000 1.078 43 D HN 0.504 nan 8.370 nan 0.000 0.486 44 C N 2.910 122.346 119.300 0.226 0.000 2.822 44 C HA 1.036 5.516 4.460 0.033 0.000 0.341 44 C C -0.250 174.736 174.990 -0.007 0.000 1.301 44 C CA -0.553 58.593 59.018 0.213 0.000 1.706 44 C CB 0.990 28.811 27.740 0.134 0.000 2.178 44 C HN 0.799 nan 8.230 nan 0.000 0.481 45 A N -0.765 121.921 122.820 -0.224 0.000 2.594 45 A HA 0.569 4.909 4.320 0.033 0.000 0.296 45 A C 0.005 177.441 177.584 -0.247 0.000 1.061 45 A CA -0.250 51.495 52.037 -0.488 0.000 0.689 45 A CB 0.214 18.487 19.000 -1.212 0.000 1.280 45 A HN 1.055 nan 8.150 nan 0.000 0.406 46 H N 1.565 120.545 119.070 -0.149 0.000 2.353 46 H HA -0.148 4.428 4.556 0.033 0.000 0.298 46 H C 1.377 176.552 175.328 -0.256 0.000 1.103 46 H CA 2.854 58.842 56.048 -0.100 0.000 1.293 46 H CB 0.123 29.885 29.762 -0.000 0.000 1.372 46 H HN 0.582 nan 8.280 nan 0.000 0.501 47 I N -0.026 120.208 120.570 -0.560 0.000 2.830 47 I HA -0.204 3.986 4.170 0.033 0.000 0.263 47 I C 0.842 176.760 176.117 -0.332 0.000 1.230 47 I CA 0.795 61.553 61.300 -0.903 0.000 1.480 47 I CB -0.505 36.717 38.000 -1.296 0.000 1.095 47 I HN 0.257 nan 8.210 nan 0.000 0.455 48 Y N 0.649 120.857 120.300 -0.154 0.000 2.583 48 Y HA 0.062 4.633 4.550 0.035 0.000 0.293 48 Y C 1.240 177.147 175.900 0.011 0.000 1.157 48 Y CA -0.416 57.698 58.100 0.024 0.000 1.315 48 Y CB -1.040 37.494 38.460 0.125 0.000 1.021 48 Y HN 0.216 nan 8.280 nan 0.000 0.536 49 Q N 0.857 120.690 119.800 0.056 0.000 2.434 49 Q HA -0.288 4.072 4.340 0.033 0.000 0.299 49 Q C 0.007 176.063 176.000 0.092 0.000 1.286 49 Q CA 1.297 57.121 55.803 0.036 0.000 0.872 49 Q CB -2.409 26.361 28.738 0.055 0.000 1.193 49 Q HN 0.965 nan 8.270 nan 0.000 0.466 50 N N -3.131 115.639 118.700 0.116 0.000 2.142 50 N HA 0.118 4.878 4.740 0.033 0.000 0.233 50 N C 0.569 176.138 175.510 0.099 0.000 1.335 50 N CA -0.371 52.742 53.050 0.105 0.000 0.837 50 N CB 0.424 38.976 38.487 0.108 0.000 1.238 50 N HN 0.051 nan 8.380 nan 0.000 0.501 51 E N 1.419 121.682 120.200 0.104 0.000 2.150 51 E HA -0.120 4.250 4.350 0.033 0.000 0.193 51 E C 0.879 177.517 176.600 0.064 0.000 0.985 51 E CA 1.106 57.561 56.400 0.091 0.000 0.814 51 E CB -0.097 29.663 29.700 0.100 0.000 0.752 51 E HN 0.471 nan 8.360 nan 0.000 0.466 52 N N 0.723 119.461 118.700 0.064 0.000 2.104 52 N HA -0.187 4.573 4.740 0.033 0.000 0.190 52 N C 1.593 177.123 175.510 0.034 0.000 1.024 52 N CA 1.291 54.368 53.050 0.045 0.000 0.853 52 N CB 0.033 38.548 38.487 0.048 0.000 1.008 52 N HN 0.082 nan 8.380 nan 0.000 0.424 53 E N -0.141 120.083 120.200 0.039 0.000 2.158 53 E HA -0.028 4.341 4.350 0.033 0.000 0.191 53 E C 1.936 178.550 176.600 0.023 0.000 0.982 53 E CA 0.299 56.716 56.400 0.028 0.000 0.823 53 E CB -0.007 29.711 29.700 0.029 0.000 0.766 53 E HN 0.101 nan 8.360 nan 0.000 0.468 54 V N 0.687 120.622 119.914 0.034 0.000 2.287 54 V HA -0.247 3.893 4.120 0.033 0.000 0.248 54 V C 2.310 178.412 176.094 0.014 0.000 1.053 54 V CA 2.065 64.382 62.300 0.028 0.000 1.027 54 V CB -1.238 30.615 31.823 0.049 0.000 0.646 54 V HN 0.445 nan 8.190 nan 0.000 0.447 55 G N -0.135 108.672 108.800 0.012 0.000 2.476 55 G HA2 -0.254 3.726 3.960 0.033 0.000 0.218 55 G HA3 -0.254 3.726 3.960 0.033 0.000 0.218 55 G C 1.682 176.579 174.900 -0.005 0.000 1.164 55 G CA 1.375 46.474 45.100 -0.002 0.000 0.768 55 G HN 0.389 nan 8.290 nan 0.000 0.560 56 V N 1.317 121.232 119.914 0.002 0.000 2.343 56 V HA -0.126 4.014 4.120 0.033 0.000 0.247 56 V C 3.280 179.371 176.094 -0.004 0.000 1.051 56 V CA 2.109 64.409 62.300 -0.000 0.000 1.036 56 V CB -0.698 31.127 31.823 0.004 0.000 0.654 56 V HN 0.509 nan 8.190 nan 0.000 0.451 57 A N -0.391 122.427 122.820 -0.004 0.000 1.929 57 A HA -0.081 4.259 4.320 0.033 0.000 0.216 57 A C 2.151 179.729 177.584 -0.010 0.000 1.176 57 A CA 1.447 53.479 52.037 -0.008 0.000 0.628 57 A CB -0.416 18.577 19.000 -0.012 0.000 0.816 57 A HN 0.494 nan 8.150 nan 0.000 0.444 58 I N -0.764 119.800 120.570 -0.010 0.000 2.142 58 I HA -0.306 3.884 4.170 0.033 0.000 0.240 58 I C 2.799 178.907 176.117 -0.016 0.000 1.078 58 I CA 1.766 63.058 61.300 -0.013 0.000 1.343 58 I CB -0.430 37.557 38.000 -0.021 0.000 1.046 58 I HN 0.464 nan 8.210 nan 0.000 0.405 59 Q N 0.710 120.500 119.800 -0.017 0.000 2.112 59 Q HA -0.301 4.059 4.340 0.033 0.000 0.206 59 Q C 2.186 178.180 176.000 -0.010 0.000 0.987 59 Q CA 2.040 57.834 55.803 -0.016 0.000 0.858 59 Q CB -0.060 28.669 28.738 -0.015 0.000 0.905 59 Q HN 0.485 nan 8.270 nan 0.000 0.420 60 E N -0.335 119.860 120.200 -0.008 0.000 2.072 60 E HA -0.170 4.200 4.350 0.033 0.000 0.190 60 E C 1.711 178.308 176.600 -0.006 0.000 0.982 60 E CA 0.715 57.111 56.400 -0.006 0.000 0.803 60 E CB 0.228 29.925 29.700 -0.006 0.000 0.755 60 E HN 0.111 nan 8.360 nan 0.000 0.453 61 K N 0.488 120.884 120.400 -0.007 0.000 2.211 61 K HA -0.079 4.260 4.320 0.033 0.000 0.203 61 K C 2.188 178.786 176.600 -0.003 0.000 1.050 61 K CA 0.510 56.794 56.287 -0.005 0.000 0.945 61 K CB -0.178 32.319 32.500 -0.005 0.000 0.732 61 K HN 0.272 nan 8.250 nan 0.000 0.451 62 L N 0.171 121.391 121.223 -0.004 0.000 2.056 62 L HA -0.098 4.262 4.340 0.033 0.000 0.207 62 L C 2.648 179.517 176.870 -0.001 0.000 1.078 62 L CA 1.078 55.917 54.840 -0.002 0.000 0.749 62 L CB -0.295 41.761 42.059 -0.006 0.000 0.901 62 L HN 0.093 nan 8.230 nan 0.000 0.433 63 R N 0.156 120.655 120.500 -0.003 0.000 2.081 63 R HA -0.143 4.217 4.340 0.033 0.000 0.235 63 R C 1.979 178.279 176.300 -0.001 0.000 1.131 63 R CA 1.224 57.322 56.100 -0.002 0.000 0.960 63 R CB -0.181 30.117 30.300 -0.003 0.000 0.856 63 R HN 0.449 nan 8.270 nan 0.000 0.436 64 E N 0.580 120.779 120.200 -0.001 0.000 2.472 64 E HA -0.131 4.239 4.350 0.033 0.000 0.200 64 E C -0.130 176.471 176.600 0.001 0.000 1.046 64 E CA 0.191 56.591 56.400 -0.001 0.000 0.871 64 E CB 0.148 29.847 29.700 -0.002 0.000 0.806 64 E HN 0.271 nan 8.360 nan 0.000 0.533 65 Q N -1.146 118.655 119.800 0.002 0.000 2.487 65 Q HA -0.188 4.172 4.340 0.033 0.000 0.279 65 Q C 0.756 176.759 176.000 0.004 0.000 1.228 65 Q CA 0.180 55.985 55.803 0.004 0.000 0.873 65 Q CB -1.878 26.863 28.738 0.004 0.000 1.260 65 Q HN 0.174 nan 8.270 nan 0.000 0.471 66 V N -1.244 118.672 119.914 0.003 0.000 2.725 66 V HA 0.005 4.145 4.120 0.033 0.000 0.247 66 V C 0.969 177.067 176.094 0.007 0.000 1.058 66 V CA 1.494 63.796 62.300 0.003 0.000 1.080 66 V CB 0.739 32.562 31.823 0.000 0.000 0.713 66 V HN 0.415 nan 8.190 nan 0.000 0.465 67 V N -3.254 116.665 119.914 0.009 0.000 3.188 67 V HA 0.589 4.729 4.120 0.033 0.000 0.305 67 V C -1.049 175.055 176.094 0.016 0.000 1.232 67 V CA -1.348 60.961 62.300 0.015 0.000 1.043 67 V CB 2.226 34.060 31.823 0.020 0.000 1.068 67 V HN 0.084 nan 8.190 nan 0.000 0.439 68 K N 0.531 120.944 120.400 0.023 0.000 2.123 68 K HA 0.522 4.862 4.320 0.033 0.000 0.259 68 K C 0.674 177.293 176.600 0.032 0.000 0.960 68 K CA -0.953 55.350 56.287 0.026 0.000 0.872 68 K CB 1.978 34.496 32.500 0.030 0.000 1.079 68 K HN 0.755 nan 8.250 nan 0.000 0.440 69 R N 2.002 122.520 120.500 0.030 0.000 2.117 69 R HA -0.196 4.164 4.340 0.033 0.000 0.243 69 R C 0.872 177.215 176.300 0.071 0.000 1.143 69 R CA 1.985 58.100 56.100 0.025 0.000 0.968 69 R CB -0.168 30.146 30.300 0.023 0.000 0.863 69 R HN 0.647 nan 8.270 nan 0.000 0.444 70 E N 0.071 120.330 120.200 0.098 0.000 2.265 70 E HA -0.138 4.232 4.350 0.033 0.000 0.196 70 E C 1.570 178.233 176.600 0.106 0.000 0.996 70 E CA 1.449 57.919 56.400 0.117 0.000 0.832 70 E CB -0.065 29.682 29.700 0.080 0.000 0.756 70 E HN 0.554 nan 8.360 nan 0.000 0.491 71 E N -0.020 120.232 120.200 0.085 0.000 2.371 71 E HA 0.039 4.409 4.350 0.033 0.000 0.194 71 E C 0.050 176.721 176.600 0.119 0.000 1.012 71 E CA 0.079 56.532 56.400 0.089 0.000 0.860 71 E CB 0.229 29.967 29.700 0.064 0.000 0.811 71 E HN 0.210 nan 8.360 nan 0.000 0.502 72 L N 0.688 121.977 121.223 0.109 0.000 2.343 72 L HA 0.336 4.696 4.340 0.033 0.000 0.275 72 L C -0.617 176.347 176.870 0.156 0.000 1.056 72 L CA -0.689 54.223 54.840 0.120 0.000 0.804 72 L CB 0.900 42.989 42.059 0.050 0.000 1.203 72 L HN -0.024 nan 8.230 nan 0.000 0.440 73 F N 4.326 124.312 119.950 0.059 0.000 2.532 73 F HA 0.464 5.011 4.527 0.033 0.000 0.365 73 F C -0.612 175.208 175.800 0.033 0.000 1.112 73 F CA -0.647 57.364 58.000 0.018 0.000 1.082 73 F CB 0.631 39.603 39.000 -0.045 0.000 1.319 73 F HN 0.093 nan 8.300 nan 0.000 0.457 74 I N 6.589 127.062 120.570 -0.162 0.000 2.354 74 I HA 0.389 4.579 4.170 0.033 0.000 0.292 74 I C -0.429 175.646 176.117 -0.069 0.000 0.989 74 I CA -0.975 60.303 61.300 -0.036 0.000 1.188 74 I CB 1.263 39.203 38.000 -0.099 0.000 1.342 74 I HN 0.113 nan 8.210 nan 0.000 0.457 75 V N 5.403 125.384 119.914 0.112 0.000 2.513 75 V HA 0.669 4.809 4.120 0.033 0.000 0.299 75 V C 0.185 176.350 176.094 0.117 0.000 1.035 75 V CA -0.271 62.107 62.300 0.130 0.000 0.889 75 V CB 1.886 33.869 31.823 0.267 0.000 0.988 75 V HN 0.915 nan 8.190 nan 0.000 0.440 76 S N 3.922 119.706 115.700 0.141 0.000 2.794 76 S HA 0.787 5.277 4.470 0.033 0.000 0.299 76 S C -1.572 173.052 174.600 0.039 0.000 1.179 76 S CA -0.822 57.456 58.200 0.129 0.000 0.838 76 S CB 2.084 65.389 63.200 0.176 0.000 1.206 76 S HN 0.710 nan 8.310 nan 0.000 0.523 77 K N 1.103 121.444 120.400 -0.099 0.000 2.501 77 K HA 0.441 4.781 4.320 0.033 0.000 0.252 77 K C -1.697 174.778 176.600 -0.208 0.000 0.934 77 K CA -0.729 55.330 56.287 -0.380 0.000 0.797 77 K CB 1.913 34.091 32.500 -0.537 0.000 1.270 77 K HN 0.440 nan 8.250 nan 0.000 0.431 78 L N 3.803 124.763 121.223 -0.439 0.000 2.433 78 L HA 0.181 4.541 4.340 0.033 0.000 0.275 78 L C -0.237 176.789 176.870 0.259 0.000 1.128 78 L CA 0.085 54.889 54.840 -0.060 0.000 0.875 78 L CB 0.139 42.078 42.059 -0.200 0.000 1.171 78 L HN 0.657 nan 8.230 nan 0.000 0.463 79 W N 5.839 127.306 121.300 0.279 0.000 2.129 79 W HA 0.098 4.785 4.660 0.044 0.000 0.349 79 W C 0.758 177.371 176.519 0.156 0.000 1.279 79 W CA -0.882 56.584 57.345 0.200 0.000 1.306 79 W CB 1.268 30.827 29.460 0.165 0.000 1.140 79 W HN 0.643 nan 8.180 nan 0.000 0.613 80 C N 1.279 119.609 119.300 -1.617 0.000 2.419 80 C HA -0.195 4.285 4.460 0.033 0.000 0.281 80 C C 2.540 176.996 174.990 -0.891 0.000 1.336 80 C CA 1.866 59.953 59.018 -1.552 0.000 1.770 80 C CB -1.760 24.298 27.740 -2.803 0.000 1.929 80 C HN 0.740 nan 8.230 nan 0.000 0.509 81 T N -3.125 111.077 114.554 -0.587 0.000 3.160 81 T HA -0.024 4.346 4.350 0.033 0.000 0.257 81 T C 0.493 174.966 174.700 -0.378 0.000 1.147 81 T CA 0.822 62.720 62.100 -0.335 0.000 1.064 81 T CB -0.510 68.224 68.868 -0.224 0.000 0.949 81 T HN 0.617 nan 8.240 nan 0.000 0.526 82 Y N -0.426 119.941 120.300 0.112 0.000 2.716 82 Y HA 0.422 4.990 4.550 0.030 0.000 0.260 82 Y C 1.633 177.640 175.900 0.178 0.000 1.141 82 Y CA -1.521 56.670 58.100 0.152 0.000 1.168 82 Y CB -0.432 38.128 38.460 0.166 0.000 1.189 82 Y HN 0.402 nan 8.280 nan 0.000 0.549 83 H N -0.331 118.778 119.070 0.064 0.000 2.502 83 H HA 0.008 4.576 4.556 0.020 0.000 0.283 83 H C 0.192 175.560 175.328 0.066 0.000 1.015 83 H CA 0.142 56.217 56.048 0.046 0.000 1.298 83 H CB 0.528 30.284 29.762 -0.011 0.000 1.411 83 H HN 0.299 nan 8.280 nan 0.000 0.556 84 E N 1.235 121.548 120.200 0.188 0.000 2.452 84 E HA -0.068 4.302 4.350 0.033 0.000 0.261 84 E C 0.943 177.606 176.600 0.105 0.000 0.987 84 E CA 0.106 56.581 56.400 0.126 0.000 0.926 84 E CB 0.735 30.499 29.700 0.107 0.000 0.934 84 E HN 0.282 nan 8.360 nan 0.000 0.452 85 K N 1.653 122.098 120.400 0.076 0.000 2.103 85 K HA -0.128 4.212 4.320 0.033 0.000 0.207 85 K C 1.853 178.482 176.600 0.049 0.000 1.048 85 K CA 1.334 57.653 56.287 0.053 0.000 0.930 85 K CB -0.092 32.432 32.500 0.040 0.000 0.716 85 K HN 0.616 nan 8.250 nan 0.000 0.444 86 G N 0.435 109.268 108.800 0.055 0.000 2.625 86 G HA2 -0.124 3.856 3.960 0.033 0.000 0.214 86 G HA3 -0.124 3.856 3.960 0.033 0.000 0.214 86 G C 1.156 176.095 174.900 0.065 0.000 1.132 86 G CA 0.451 45.581 45.100 0.050 0.000 0.782 86 G HN 0.153 nan 8.290 nan 0.000 0.538 87 L N -0.377 120.904 121.223 0.096 0.000 2.701 87 L HA 0.166 4.526 4.340 0.033 0.000 0.238 87 L C 2.425 179.358 176.870 0.104 0.000 1.106 87 L CA -0.125 54.798 54.840 0.139 0.000 0.898 87 L CB 0.327 42.538 42.059 0.253 0.000 1.188 87 L HN -0.002 nan 8.230 nan 0.000 0.508 88 V N 0.765 120.726 119.914 0.079 0.000 2.295 88 V HA -0.294 3.846 4.120 0.033 0.000 0.246 88 V C 2.568 178.660 176.094 -0.004 0.000 1.049 88 V CA 2.022 64.355 62.300 0.055 0.000 1.024 88 V CB -0.408 31.440 31.823 0.041 0.000 0.648 88 V HN 0.423 nan 8.190 nan 0.000 0.447 89 K N 0.251 120.636 120.400 -0.026 0.000 2.057 89 K HA -0.150 4.190 4.320 0.033 0.000 0.207 89 K C 2.169 178.710 176.600 -0.098 0.000 1.049 89 K CA 1.661 57.907 56.287 -0.068 0.000 0.931 89 K CB -0.638 31.829 32.500 -0.056 0.000 0.714 89 K HN 0.482 nan 8.250 nan 0.000 0.440 90 G N 0.381 109.135 108.800 -0.077 0.000 2.440 90 G HA2 -0.278 3.702 3.960 0.033 0.000 0.218 90 G HA3 -0.278 3.702 3.960 0.033 0.000 0.218 90 G C 1.561 176.345 174.900 -0.193 0.000 1.154 90 G CA 0.972 46.011 45.100 -0.101 0.000 0.767 90 G HN 0.450 nan 8.290 nan 0.000 0.552 91 A N -0.280 122.386 122.820 -0.257 0.000 1.930 91 A HA -0.072 4.268 4.320 0.033 0.000 0.217 91 A C 2.575 179.990 177.584 -0.282 0.000 1.175 91 A CA 1.765 53.529 52.037 -0.455 0.000 0.627 91 A CB -1.155 17.462 19.000 -0.639 0.000 0.815 91 A HN 0.508 nan 8.150 nan 0.000 0.443 92 C N -0.408 118.764 119.300 -0.213 0.000 2.432 92 C HA -0.140 4.340 4.460 0.033 0.000 0.277 92 C C 2.775 177.573 174.990 -0.319 0.000 1.249 92 C CA 1.633 60.411 59.018 -0.400 0.000 1.725 92 C CB -1.389 26.040 27.740 -0.519 0.000 2.028 92 C HN 0.679 nan 8.230 nan 0.000 0.477 93 Q N 0.101 119.764 119.800 -0.229 0.000 2.224 93 Q HA -0.193 4.167 4.340 0.033 0.000 0.203 93 Q C 2.156 178.065 176.000 -0.152 0.000 0.970 93 Q CA 1.468 57.167 55.803 -0.173 0.000 0.865 93 Q CB -0.223 28.438 28.738 -0.127 0.000 0.922 93 Q HN 0.543 nan 8.270 nan 0.000 0.445 94 K N 0.731 121.025 120.400 -0.177 0.000 2.057 94 K HA -0.098 4.242 4.320 0.033 0.000 0.207 94 K C 1.910 178.439 176.600 -0.118 0.000 1.049 94 K CA 1.756 57.951 56.287 -0.153 0.000 0.931 94 K CB -0.615 31.739 32.500 -0.243 0.000 0.714 94 K HN 0.002 nan 8.250 nan 0.000 0.440 95 T N 1.236 115.701 114.554 -0.149 0.000 2.746 95 T HA -0.050 4.320 4.350 0.033 0.000 0.267 95 T C 1.696 176.344 174.700 -0.087 0.000 1.039 95 T CA 1.442 63.496 62.100 -0.077 0.000 1.142 95 T CB -0.175 68.657 68.868 -0.060 0.000 0.866 95 T HN 0.129 nan 8.240 nan 0.000 0.444 96 L N 0.509 121.649 121.223 -0.138 0.000 2.046 96 L HA -0.100 4.260 4.340 0.033 0.000 0.208 96 L C 2.852 179.669 176.870 -0.088 0.000 1.077 96 L CA 1.028 55.789 54.840 -0.132 0.000 0.747 96 L CB -0.460 41.508 42.059 -0.153 0.000 0.896 96 L HN 0.228 nan 8.230 nan 0.000 0.432 97 S N -0.525 115.131 115.700 -0.074 0.000 2.368 97 S HA -0.166 4.324 4.470 0.033 0.000 0.224 97 S C 1.519 176.103 174.600 -0.027 0.000 1.029 97 S CA 1.232 59.404 58.200 -0.047 0.000 0.988 97 S CB -0.221 62.954 63.200 -0.041 0.000 0.838 97 S HN 0.419 nan 8.310 nan 0.000 0.462 98 D N 1.561 121.953 120.400 -0.014 0.000 2.117 98 D HA -0.017 4.643 4.640 0.033 0.000 0.197 98 D C 1.625 177.927 176.300 0.003 0.000 0.987 98 D CA 0.817 54.825 54.000 0.013 0.000 0.829 98 D CB -0.315 40.516 40.800 0.050 0.000 0.961 98 D HN 0.299 nan 8.370 nan 0.000 0.460 99 L N -0.188 121.026 121.223 -0.016 0.000 2.610 99 L HA 0.001 4.361 4.340 0.033 0.000 0.232 99 L C 0.380 177.222 176.870 -0.045 0.000 1.149 99 L CA 0.231 55.054 54.840 -0.028 0.000 0.872 99 L CB -0.263 41.768 42.059 -0.047 0.000 0.992 99 L HN -0.026 nan 8.230 nan 0.000 0.447 100 K N -0.068 120.306 120.400 -0.044 0.000 3.069 100 K HA -0.181 4.159 4.320 0.033 0.000 0.267 100 K C -0.556 176.003 176.600 -0.069 0.000 1.082 100 K CA 0.611 56.871 56.287 -0.046 0.000 0.782 100 K CB -1.816 30.665 32.500 -0.032 0.000 1.230 100 K HN 0.265 nan 8.250 nan 0.000 0.488 101 L N -0.507 120.656 121.223 -0.099 0.000 2.313 101 L HA 0.365 4.725 4.340 0.033 0.000 0.268 101 L C 1.053 177.851 176.870 -0.119 0.000 1.010 101 L CA -0.710 54.042 54.840 -0.147 0.000 0.814 101 L CB 1.330 43.245 42.059 -0.240 0.000 1.304 101 L HN 0.143 nan 8.230 nan 0.000 0.441 102 D N -1.836 118.502 120.400 -0.104 0.000 2.407 102 D HA 0.096 4.756 4.640 0.033 0.000 0.208 102 D C -0.430 175.904 176.300 0.056 0.000 1.083 102 D CA 0.092 54.083 54.000 -0.015 0.000 0.844 102 D CB 0.201 41.026 40.800 0.041 0.000 0.967 102 D HN 0.429 nan 8.370 nan 0.000 0.506 103 Y N -1.485 118.746 120.300 -0.116 0.000 2.625 103 Y HA 0.597 5.167 4.550 0.032 0.000 0.338 103 Y C -1.779 174.022 175.900 -0.164 0.000 1.123 103 Y CA -1.728 56.284 58.100 -0.147 0.000 1.046 103 Y CB 1.091 39.468 38.460 -0.138 0.000 1.299 103 Y HN -0.265 nan 8.280 nan 0.000 0.464 104 L N 2.352 123.515 121.223 -0.101 0.000 2.331 104 L HA 0.386 4.746 4.340 0.033 0.000 0.275 104 L C 0.214 177.033 176.870 -0.085 0.000 1.022 104 L CA -0.749 53.981 54.840 -0.183 0.000 0.812 104 L CB 1.706 43.668 42.059 -0.162 0.000 1.257 104 L HN 0.836 nan 8.230 nan 0.000 0.435 105 D N 1.309 121.534 120.400 -0.292 0.000 2.234 105 D HA 0.034 4.694 4.640 0.033 0.000 0.205 105 D C -0.080 175.970 176.300 -0.417 0.000 0.962 105 D CA 1.305 55.005 54.000 -0.500 0.000 0.855 105 D CB 0.743 40.740 40.800 -1.340 0.000 0.951 105 D HN 0.083 nan 8.370 nan 0.000 0.500 106 L N -0.124 120.943 121.223 -0.260 0.000 2.526 106 L HA 0.323 4.683 4.340 0.033 0.000 0.263 106 L C -2.109 174.812 176.870 0.086 0.000 0.943 106 L CA -0.871 53.951 54.840 -0.030 0.000 0.859 106 L CB 2.171 44.298 42.059 0.114 0.000 1.313 106 L HN -0.238 nan 8.230 nan 0.000 0.406 107 Y N 5.011 125.261 120.300 -0.083 0.000 2.361 107 Y HA 0.748 5.317 4.550 0.032 0.000 0.337 107 Y C -1.499 174.360 175.900 -0.068 0.000 0.965 107 Y CA -0.985 57.063 58.100 -0.086 0.000 1.091 107 Y CB 1.569 39.959 38.460 -0.117 0.000 1.182 107 Y HN 0.566 nan 8.280 nan 0.000 0.450 108 L N 6.668 127.686 121.223 -0.342 0.000 2.334 108 L HA 0.529 4.889 4.340 0.033 0.000 0.276 108 L C -0.338 176.302 176.870 -0.383 0.000 1.014 108 L CA -1.050 53.623 54.840 -0.278 0.000 0.815 108 L CB 1.951 43.885 42.059 -0.209 0.000 1.268 108 L HN 0.530 nan 8.230 nan 0.000 0.428 109 I N 2.030 122.472 120.570 -0.213 0.000 2.578 109 I HA -0.086 4.104 4.170 0.033 0.000 0.286 109 I C 1.343 177.458 176.117 -0.003 0.000 1.126 109 I CA 0.270 61.502 61.300 -0.113 0.000 1.380 109 I CB 0.268 38.278 38.000 0.016 0.000 1.408 109 I HN 0.717 nan 8.210 nan 0.000 0.532 110 H N 5.796 124.824 119.070 -0.070 0.000 2.353 110 H HA -0.064 4.511 4.556 0.032 0.000 0.300 110 H C -0.310 174.859 175.328 -0.264 0.000 1.090 110 H CA 1.264 57.254 56.048 -0.098 0.000 1.327 110 H CB 0.413 30.235 29.762 0.100 0.000 1.383 110 H HN 0.539 nan 8.280 nan 0.000 0.508 111 W N -1.323 120.038 121.300 0.100 0.000 3.033 111 W HA 0.266 4.943 4.660 0.028 0.000 0.336 111 W C -1.840 174.648 176.519 -0.051 0.000 1.173 111 W CA -2.111 55.203 57.345 -0.051 0.000 1.185 111 W CB 1.292 30.536 29.460 -0.361 0.000 1.425 111 W HN -0.154 nan 8.180 nan 0.000 0.536 112 P HA -0.038 nan 4.420 nan 0.000 0.233 112 P C 0.513 177.666 177.300 -0.244 0.000 1.167 112 P CA 0.875 63.731 63.100 -0.407 0.000 0.770 112 P CB 0.042 31.053 31.700 -1.148 0.000 0.837 113 T N -1.713 112.583 114.554 -0.429 0.000 2.749 113 T HA 0.549 4.919 4.350 0.033 0.000 0.295 113 T C 0.679 174.808 174.700 -0.952 0.000 0.936 113 T CA -0.703 60.910 62.100 -0.811 0.000 1.060 113 T CB 1.162 69.439 68.868 -0.985 0.000 0.904 113 T HN 0.009 nan 8.240 nan 0.000 0.500 114 G N 2.914 111.356 108.800 -0.597 0.000 2.372 114 G HA2 0.542 4.522 3.960 0.033 0.000 0.283 114 G HA3 0.542 4.522 3.960 0.033 0.000 0.283 114 G C -0.879 174.013 174.900 -0.014 0.000 1.177 114 G CA -0.580 44.125 45.100 -0.657 0.000 0.842 114 G HN 0.597 nan 8.290 nan 0.000 0.503 115 F N 0.491 120.244 119.950 -0.330 0.000 2.507 115 F HA 0.460 5.002 4.527 0.026 0.000 0.327 115 F C 0.773 176.495 175.800 -0.130 0.000 1.068 115 F CA -2.085 55.805 58.000 -0.184 0.000 0.965 115 F CB 1.762 40.620 39.000 -0.238 0.000 1.192 115 F HN 0.352 nan 8.300 nan 0.000 0.476 116 K N 4.725 125.191 120.400 0.111 0.000 2.491 116 K HA 0.024 4.364 4.320 0.033 0.000 0.279 116 K C -2.523 174.095 176.600 0.030 0.000 1.026 116 K CA -0.837 55.474 56.287 0.040 0.000 1.070 116 K CB 0.160 32.665 32.500 0.008 0.000 0.887 116 K HN 0.224 nan 8.250 nan 0.000 0.481 117 P HA 0.190 nan 4.420 nan 0.000 0.271 117 P C -0.146 177.154 177.300 -0.000 0.000 1.218 117 P CA -0.006 63.089 63.100 -0.010 0.000 0.780 117 P CB 1.049 32.760 31.700 0.018 0.000 0.901 118 G N 1.409 110.202 108.800 -0.011 0.000 2.356 118 G HA2 0.020 4.000 3.960 0.033 0.000 0.300 118 G HA3 0.020 4.000 3.960 0.033 0.000 0.300 118 G C 0.227 175.115 174.900 -0.019 0.000 1.331 118 G CA -0.568 44.531 45.100 -0.002 0.000 0.905 118 G HN 0.217 nan 8.290 nan 0.000 0.587 119 K N -0.071 120.309 120.400 -0.033 0.000 2.097 119 K HA 0.002 4.341 4.320 0.033 0.000 0.205 119 K C 0.733 177.190 176.600 -0.238 0.000 1.050 119 K CA 1.070 57.301 56.287 -0.094 0.000 0.938 119 K CB -0.183 32.271 32.500 -0.076 0.000 0.718 119 K HN 0.547 nan 8.250 nan 0.000 0.442 120 E N 0.419 120.537 120.200 -0.137 0.000 2.344 120 E HA 0.023 4.393 4.350 0.033 0.000 0.270 120 E C 0.638 177.250 176.600 0.020 0.000 1.021 120 E CA -0.069 56.263 56.400 -0.115 0.000 0.887 120 E CB 0.177 29.876 29.700 -0.001 0.000 0.997 120 E HN -0.072 nan 8.360 nan 0.000 0.429 121 F N 0.955 120.986 119.950 0.136 0.000 2.293 121 F HA 0.123 4.668 4.527 0.030 0.000 0.297 121 F C 0.584 176.474 175.800 0.151 0.000 1.089 121 F CA 0.337 58.413 58.000 0.126 0.000 1.377 121 F CB 0.046 38.979 39.000 -0.112 0.000 1.051 121 F HN 0.370 nan 8.300 nan 0.000 0.511 122 F N 1.836 122.038 119.950 0.421 0.000 2.449 122 F HA 0.339 4.888 4.527 0.037 0.000 0.329 122 F C -2.279 173.543 175.800 0.037 0.000 1.245 122 F CA -2.599 55.542 58.000 0.235 0.000 1.193 122 F CB -0.031 39.068 39.000 0.165 0.000 1.425 122 F HN -0.265 nan 8.300 nan 0.000 0.544 123 P HA 0.159 nan 4.420 nan 0.000 0.271 123 P C -0.660 176.607 177.300 -0.054 0.000 1.226 123 P CA 0.319 63.432 63.100 0.022 0.000 0.765 123 P CB 1.368 33.070 31.700 0.004 0.000 0.835 124 L N 2.855 124.063 121.223 -0.025 0.000 2.333 124 L HA 0.411 4.771 4.340 0.033 0.000 0.269 124 L C 0.865 177.709 176.870 -0.044 0.000 1.010 124 L CA -1.096 53.713 54.840 -0.052 0.000 0.818 124 L CB 1.587 43.625 42.059 -0.034 0.000 1.306 124 L HN 0.329 nan 8.230 nan 0.000 0.430 125 D N -0.254 120.113 120.400 -0.054 0.000 2.440 125 D HA 0.079 4.739 4.640 0.033 0.000 0.269 125 D C 0.540 176.820 176.300 -0.033 0.000 1.249 125 D CA -0.465 53.510 54.000 -0.042 0.000 1.055 125 D CB 0.559 41.330 40.800 -0.048 0.000 1.104 125 D HN 0.432 nan 8.370 nan 0.000 0.561 126 E N -1.136 119.048 120.200 -0.028 0.000 2.333 126 E HA -0.037 4.333 4.350 0.033 0.000 0.198 126 E C 0.816 177.401 176.600 -0.024 0.000 1.007 126 E CA 0.962 57.349 56.400 -0.022 0.000 0.845 126 E CB -0.111 29.578 29.700 -0.019 0.000 0.766 126 E HN 0.279 nan 8.360 nan 0.000 0.507 127 S N -1.224 114.458 115.700 -0.030 0.000 2.602 127 S HA 0.348 4.838 4.470 0.033 0.000 0.240 127 S C 1.057 175.634 174.600 -0.038 0.000 0.992 127 S CA 0.242 58.423 58.200 -0.032 0.000 0.971 127 S CB 0.952 64.133 63.200 -0.032 0.000 0.855 127 S HN 0.415 nan 8.310 nan 0.000 0.481 128 G N 2.387 111.162 108.800 -0.042 0.000 2.159 128 G HA2 -0.217 3.763 3.960 0.033 0.000 0.256 128 G HA3 -0.217 3.763 3.960 0.033 0.000 0.256 128 G C -0.246 174.613 174.900 -0.067 0.000 0.977 128 G CA -0.472 44.598 45.100 -0.049 0.000 0.652 128 G HN 0.474 nan 8.290 nan 0.000 0.531 129 N N 0.109 118.766 118.700 -0.073 0.000 2.499 129 N HA 0.370 5.130 4.740 0.033 0.000 0.281 129 N C 0.360 175.795 175.510 -0.124 0.000 1.098 129 N CA -0.187 52.807 53.050 -0.094 0.000 0.979 129 N CB 2.260 40.696 38.487 -0.085 0.000 1.121 129 N HN 0.155 nan 8.380 nan 0.000 0.466 130 V N 2.721 122.531 119.914 -0.173 0.000 2.655 130 V HA -0.009 4.131 4.120 0.033 0.000 0.300 130 V C 0.000 175.950 176.094 -0.240 0.000 1.044 130 V CA -0.192 61.935 62.300 -0.288 0.000 1.095 130 V CB 0.777 32.267 31.823 -0.555 0.000 0.952 130 V HN 0.300 nan 8.190 nan 0.000 0.485 131 V N 10.422 130.202 119.914 -0.222 0.000 2.405 131 V HA 0.261 4.401 4.120 0.033 0.000 0.264 131 V C -1.868 174.151 176.094 -0.125 0.000 1.048 131 V CA -1.249 60.965 62.300 -0.144 0.000 0.966 131 V CB 0.777 32.545 31.823 -0.091 0.000 1.015 131 V HN 0.848 nan 8.190 nan 0.000 0.477 132 P HA 0.251 nan 4.420 nan 0.000 0.274 132 P C -0.329 176.963 177.300 -0.013 0.000 1.256 132 P CA -0.271 62.791 63.100 -0.063 0.000 0.795 132 P CB 0.642 32.101 31.700 -0.401 0.000 1.038 133 S N -1.368 114.363 115.700 0.052 0.000 2.638 133 S HA 0.352 4.842 4.470 0.033 0.000 0.298 133 S C -0.213 174.393 174.600 0.011 0.000 1.111 133 S CA -0.609 57.607 58.200 0.028 0.000 1.027 133 S CB 0.874 64.100 63.200 0.043 0.000 1.064 133 S HN 0.337 nan 8.310 nan 0.000 0.525 134 D N 1.623 122.030 120.400 0.011 0.000 2.845 134 D HA 0.274 4.934 4.640 0.033 0.000 0.235 134 D C 0.138 176.463 176.300 0.043 0.000 1.158 134 D CA -0.123 53.885 54.000 0.012 0.000 0.990 134 D CB -0.606 40.196 40.800 0.004 0.000 1.094 134 D HN 0.686 nan 8.370 nan 0.000 0.486 135 T N -0.739 113.857 114.554 0.070 0.000 2.924 135 T HA 0.565 4.935 4.350 0.033 0.000 0.291 135 T C -0.134 174.636 174.700 0.117 0.000 1.045 135 T CA -1.167 60.995 62.100 0.103 0.000 1.015 135 T CB 1.742 70.699 68.868 0.149 0.000 1.103 135 T HN 0.275 nan 8.240 nan 0.000 0.496 136 N N 0.878 119.649 118.700 0.117 0.000 2.405 136 N HA 0.356 5.116 4.740 0.033 0.000 0.285 136 N C 0.756 176.343 175.510 0.128 0.000 1.262 136 N CA -0.983 52.131 53.050 0.106 0.000 0.773 136 N CB 1.949 40.479 38.487 0.072 0.000 1.490 136 N HN 0.521 nan 8.380 nan 0.000 0.486 137 I N 0.535 121.170 120.570 0.109 0.000 2.163 137 I HA -0.297 3.893 4.170 0.033 0.000 0.243 137 I C 2.156 178.384 176.117 0.185 0.000 1.085 137 I CA 1.396 62.783 61.300 0.146 0.000 1.347 137 I CB -0.194 37.858 38.000 0.086 0.000 1.044 137 I HN 0.450 nan 8.210 nan 0.000 0.408 138 L N -0.036 121.271 121.223 0.140 0.000 2.056 138 L HA -0.216 4.144 4.340 0.033 0.000 0.207 138 L C 2.122 179.105 176.870 0.189 0.000 1.078 138 L CA 1.192 56.133 54.840 0.169 0.000 0.749 138 L CB -0.735 41.389 42.059 0.107 0.000 0.901 138 L HN 0.245 nan 8.230 nan 0.000 0.433 139 D N -0.517 119.964 120.400 0.135 0.000 2.144 139 D HA -0.126 4.534 4.640 0.033 0.000 0.200 139 D C 2.215 178.575 176.300 0.101 0.000 0.978 139 D CA 1.474 55.537 54.000 0.105 0.000 0.833 139 D CB -0.160 40.690 40.800 0.082 0.000 0.961 139 D HN 0.227 nan 8.370 nan 0.000 0.470 140 T N 0.227 114.848 114.554 0.112 0.000 2.777 140 T HA -0.155 4.215 4.350 0.033 0.000 0.266 140 T C 1.656 176.408 174.700 0.086 0.000 1.040 140 T CA 0.672 62.802 62.100 0.051 0.000 1.141 140 T CB -0.259 68.575 68.868 -0.057 0.000 0.868 140 T HN 0.371 nan 8.240 nan 0.000 0.444 141 W N 2.022 123.317 121.300 -0.007 0.000 2.358 141 W HA -0.140 4.533 4.660 0.021 0.000 0.303 141 W C 2.549 179.079 176.519 0.018 0.000 1.208 141 W CA 1.120 58.464 57.345 -0.002 0.000 1.274 141 W CB -0.441 29.032 29.460 0.020 0.000 1.138 141 W HN 0.306 nan 8.180 nan 0.000 0.515 142 A N 1.163 124.035 122.820 0.086 0.000 1.917 142 A HA -0.205 4.135 4.320 0.033 0.000 0.219 142 A C 2.117 179.646 177.584 -0.091 0.000 1.182 142 A CA 2.983 55.015 52.037 -0.008 0.000 0.633 142 A CB -1.363 17.672 19.000 0.059 0.000 0.819 142 A HN 0.360 nan 8.150 nan 0.000 0.448 143 A N -1.380 121.400 122.820 -0.068 0.000 2.014 143 A HA -0.013 4.327 4.320 0.033 0.000 0.218 143 A C 2.127 179.625 177.584 -0.143 0.000 1.163 143 A CA 1.642 53.635 52.037 -0.074 0.000 0.652 143 A CB -0.408 18.576 19.000 -0.027 0.000 0.808 143 A HN 0.452 nan 8.150 nan 0.000 0.449 144 M N -0.357 119.087 119.600 -0.260 0.000 2.175 144 M HA -0.105 4.395 4.480 0.033 0.000 0.264 144 M C 1.817 177.863 176.300 -0.424 0.000 1.063 144 M CA 1.282 56.365 55.300 -0.362 0.000 1.119 144 M CB -1.289 30.958 32.600 -0.589 0.000 1.377 144 M HN 0.528 nan 8.290 nan 0.000 0.415 145 E N 0.178 120.096 120.200 -0.470 0.000 2.077 145 E HA -0.177 4.193 4.350 0.033 0.000 0.193 145 E C 1.914 178.443 176.600 -0.118 0.000 0.989 145 E CA 0.853 57.094 56.400 -0.265 0.000 0.800 145 E CB -0.031 29.588 29.700 -0.134 0.000 0.746 145 E HN 0.500 nan 8.360 nan 0.000 0.452 146 E N 0.686 120.822 120.200 -0.106 0.000 2.160 146 E HA -0.188 4.182 4.350 0.033 0.000 0.195 146 E C 2.267 178.810 176.600 -0.096 0.000 0.991 146 E CA 0.766 57.126 56.400 -0.066 0.000 0.810 146 E CB -0.142 29.525 29.700 -0.055 0.000 0.742 146 E HN 0.361 nan 8.360 nan 0.000 0.466 147 L N 0.514 121.654 121.223 -0.138 0.000 2.083 147 L HA -0.153 4.207 4.340 0.033 0.000 0.209 147 L C 2.576 179.338 176.870 -0.180 0.000 1.083 147 L CA 0.666 55.414 54.840 -0.153 0.000 0.752 147 L CB -0.632 41.331 42.059 -0.161 0.000 0.899 147 L HN -0.025 nan 8.230 nan 0.000 0.433 148 V N -0.306 119.458 119.914 -0.250 0.000 2.295 148 V HA -0.285 3.855 4.120 0.033 0.000 0.246 148 V C 1.925 177.909 176.094 -0.182 0.000 1.049 148 V CA 1.953 64.056 62.300 -0.329 0.000 1.024 148 V CB -0.513 30.864 31.823 -0.744 0.000 0.648 148 V HN 0.406 nan 8.190 nan 0.000 0.447 149 D N -0.403 119.945 120.400 -0.087 0.000 2.348 149 D HA -0.076 4.584 4.640 0.033 0.000 0.216 149 D C 1.939 178.219 176.300 -0.032 0.000 0.970 149 D CA 0.703 54.704 54.000 0.002 0.000 0.889 149 D CB 0.004 40.843 40.800 0.065 0.000 0.912 149 D HN 0.589 nan 8.370 nan 0.000 0.524 150 E N -0.842 119.320 120.200 -0.063 0.000 2.481 150 E HA 0.234 4.604 4.350 0.033 0.000 0.198 150 E C 1.112 177.667 176.600 -0.075 0.000 1.027 150 E CA 0.168 56.530 56.400 -0.063 0.000 0.900 150 E CB 0.741 30.401 29.700 -0.065 0.000 0.993 150 E HN 0.159 nan 8.360 nan 0.000 0.482 151 G N 1.359 110.102 108.800 -0.095 0.000 2.148 151 G HA2 -0.304 3.675 3.960 0.033 0.000 0.254 151 G HA3 -0.304 3.675 3.960 0.033 0.000 0.254 151 G C 0.799 175.641 174.900 -0.097 0.000 0.981 151 G CA 0.299 45.336 45.100 -0.105 0.000 0.670 151 G HN 0.295 nan 8.290 nan 0.000 0.528 152 L N -0.541 120.617 121.223 -0.109 0.000 2.270 152 L HA 0.309 4.669 4.340 0.033 0.000 0.210 152 L C 1.420 178.226 176.870 -0.106 0.000 1.104 152 L CA 1.370 56.144 54.840 -0.110 0.000 0.804 152 L CB 0.128 42.088 42.059 -0.164 0.000 0.937 152 L HN 0.572 nan 8.230 nan 0.000 0.450 153 V N -4.806 115.029 119.914 -0.131 0.000 2.971 153 V HA 0.317 4.457 4.120 0.033 0.000 0.309 153 V C 0.136 176.143 176.094 -0.144 0.000 1.130 153 V CA -0.931 61.298 62.300 -0.118 0.000 0.964 153 V CB 2.164 33.899 31.823 -0.147 0.000 1.029 153 V HN 0.017 nan 8.190 nan 0.000 0.427 154 K N 2.120 122.451 120.400 -0.116 0.000 2.284 154 K HA 0.671 5.011 4.320 0.033 0.000 0.198 154 K C 0.536 177.046 176.600 -0.151 0.000 1.048 154 K CA 1.109 57.307 56.287 -0.149 0.000 0.987 154 K CB 0.924 33.347 32.500 -0.129 0.000 0.800 154 K HN 1.059 nan 8.250 nan 0.000 0.486 155 A N 1.287 124.034 122.820 -0.121 0.000 2.594 155 A HA 0.640 4.980 4.320 0.033 0.000 0.295 155 A C -1.214 176.333 177.584 -0.062 0.000 1.071 155 A CA -0.929 51.059 52.037 -0.083 0.000 0.685 155 A CB 1.103 20.117 19.000 0.023 0.000 1.285 155 A HN 0.218 nan 8.150 nan 0.000 0.405 156 I N -1.281 119.262 120.570 -0.045 0.000 2.892 156 I HA 1.010 5.200 4.170 0.033 0.000 0.306 156 I C 0.157 176.381 176.117 0.178 0.000 1.078 156 I CA -0.798 60.489 61.300 -0.022 0.000 1.032 156 I CB 2.337 40.164 38.000 -0.289 0.000 1.229 156 I HN 1.026 nan 8.210 nan 0.000 0.435 157 G N 3.325 112.235 108.800 0.183 0.000 2.634 157 G HA2 0.658 4.638 3.960 0.033 0.000 0.309 157 G HA3 0.658 4.638 3.960 0.033 0.000 0.309 157 G C -1.355 173.564 174.900 0.031 0.000 1.299 157 G CA -0.742 44.462 45.100 0.174 0.000 0.798 157 G HN 0.981 nan 8.290 nan 0.000 0.490 158 I N -2.645 117.796 120.570 -0.215 0.000 3.145 158 I HA 0.912 5.102 4.170 0.033 0.000 0.313 158 I C -0.959 174.974 176.117 -0.307 0.000 1.122 158 I CA -1.087 59.898 61.300 -0.525 0.000 0.987 158 I CB 2.098 39.275 38.000 -1.373 0.000 1.236 158 I HN 0.693 nan 8.210 nan 0.000 0.453 159 S N 2.162 117.739 115.700 -0.205 0.000 2.546 159 S HA 0.425 4.915 4.470 0.033 0.000 0.272 159 S C -0.401 174.237 174.600 0.063 0.000 1.140 159 S CA -0.453 57.714 58.200 -0.056 0.000 0.920 159 S CB 0.834 63.956 63.200 -0.130 0.000 1.083 159 S HN 0.922 nan 8.310 nan 0.000 0.476 160 N N 1.220 119.954 118.700 0.056 0.000 2.776 160 N HA -0.142 4.618 4.740 0.033 0.000 0.249 160 N C -1.281 174.333 175.510 0.173 0.000 1.111 160 N CA 0.852 53.939 53.050 0.062 0.000 0.711 160 N CB -1.487 36.761 38.487 -0.399 0.000 1.065 160 N HN 0.448 nan 8.380 nan 0.000 0.556 161 F N 1.648 121.566 119.950 -0.054 0.000 2.408 161 F HA 0.306 4.851 4.527 0.030 0.000 0.344 161 F C 1.347 177.135 175.800 -0.019 0.000 1.112 161 F CA -1.312 56.647 58.000 -0.069 0.000 1.096 161 F CB 0.803 39.759 39.000 -0.074 0.000 1.129 161 F HN 0.064 nan 8.300 nan 0.000 0.486 162 N N 1.715 120.439 118.700 0.039 0.000 2.379 162 N HA 0.003 4.763 4.740 0.033 0.000 0.260 162 N C 1.183 176.673 175.510 -0.033 0.000 1.254 162 N CA -0.088 52.980 53.050 0.031 0.000 0.958 162 N CB -0.012 38.447 38.487 -0.046 0.000 1.208 162 N HN 0.675 nan 8.380 nan 0.000 0.532 163 H N -0.245 118.655 119.070 -0.285 0.000 2.423 163 H HA -0.007 4.571 4.556 0.036 0.000 0.297 163 H C 1.307 176.328 175.328 -0.512 0.000 1.075 163 H CA 1.163 56.861 56.048 -0.583 0.000 1.342 163 H CB -0.284 28.893 29.762 -0.974 0.000 1.395 163 H HN 0.510 nan 8.280 nan 0.000 0.530 164 L N 0.485 121.115 121.223 -0.988 0.000 2.093 164 L HA -0.154 4.206 4.340 0.033 0.000 0.208 164 L C 2.918 179.602 176.870 -0.311 0.000 1.085 164 L CA 1.250 55.679 54.840 -0.684 0.000 0.755 164 L CB -0.393 41.325 42.059 -0.569 0.000 0.904 164 L HN 0.276 nan 8.230 nan 0.000 0.435 165 Q N -0.593 119.077 119.800 -0.217 0.000 2.079 165 Q HA -0.152 4.208 4.340 0.033 0.000 0.200 165 Q C 2.373 178.421 176.000 0.080 0.000 0.974 165 Q CA 1.279 57.029 55.803 -0.088 0.000 0.840 165 Q CB -0.108 28.517 28.738 -0.187 0.000 0.898 165 Q HN 0.332 nan 8.270 nan 0.000 0.430 166 V N 1.239 121.212 119.914 0.098 0.000 2.343 166 V HA -0.279 3.861 4.120 0.033 0.000 0.247 166 V C 2.174 178.295 176.094 0.045 0.000 1.051 166 V CA 2.122 64.483 62.300 0.101 0.000 1.036 166 V CB -0.551 31.407 31.823 0.225 0.000 0.654 166 V HN 0.425 nan 8.190 nan 0.000 0.451 167 E N -0.493 119.727 120.200 0.033 0.000 2.153 167 E HA -0.235 4.135 4.350 0.033 0.000 0.194 167 E C 2.318 178.905 176.600 -0.022 0.000 0.988 167 E CA 1.202 57.629 56.400 0.044 0.000 0.811 167 E CB -0.054 29.639 29.700 -0.012 0.000 0.746 167 E HN 0.367 nan 8.360 nan 0.000 0.466 168 M N 0.504 120.073 119.600 -0.052 0.000 2.082 168 M HA -0.209 4.291 4.480 0.033 0.000 0.258 168 M C 2.327 178.590 176.300 -0.060 0.000 1.069 168 M CA 1.446 56.717 55.300 -0.047 0.000 1.102 168 M CB -0.816 31.760 32.600 -0.041 0.000 1.336 168 M HN 0.271 nan 8.290 nan 0.000 0.404 169 I N -0.156 120.344 120.570 -0.116 0.000 2.163 169 I HA -0.303 3.887 4.170 0.033 0.000 0.240 169 I C 2.356 178.361 176.117 -0.187 0.000 1.081 169 I CA 0.915 62.063 61.300 -0.254 0.000 1.353 169 I CB -0.444 37.205 38.000 -0.585 0.000 1.054 169 I HN 0.231 nan 8.210 nan 0.000 0.407 170 L N 0.666 121.806 121.223 -0.138 0.000 2.081 170 L HA -0.245 4.115 4.340 0.033 0.000 0.212 170 L C 1.533 178.383 176.870 -0.033 0.000 1.080 170 L CA 1.407 56.203 54.840 -0.073 0.000 0.754 170 L CB -0.834 41.208 42.059 -0.028 0.000 0.893 170 L HN 0.389 nan 8.230 nan 0.000 0.433 171 N N -0.061 118.624 118.700 -0.024 0.000 2.336 171 N HA -0.002 4.758 4.740 0.033 0.000 0.189 171 N C 0.456 175.964 175.510 -0.002 0.000 1.113 171 N CA 0.225 53.271 53.050 -0.007 0.000 0.858 171 N CB 0.060 38.546 38.487 -0.003 0.000 0.970 171 N HN 0.247 nan 8.380 nan 0.000 0.471 172 K N 2.548 122.946 120.400 -0.004 0.000 2.430 172 K HA 0.052 4.392 4.320 0.033 0.000 0.280 172 K C -2.424 174.194 176.600 0.030 0.000 1.063 172 K CA -1.089 55.212 56.287 0.022 0.000 1.071 172 K CB 0.441 32.971 32.500 0.050 0.000 0.899 172 K HN -0.077 nan 8.250 nan 0.000 0.473 173 P HA 0.100 nan 4.420 nan 0.000 0.276 173 P C 0.232 177.551 177.300 0.031 0.000 1.235 173 P CA 0.206 63.320 63.100 0.023 0.000 0.772 173 P CB 1.092 32.802 31.700 0.018 0.000 0.871 174 G N 1.745 110.559 108.800 0.023 0.000 2.159 174 G HA2 -0.277 3.702 3.960 0.033 0.000 0.256 174 G HA3 -0.277 3.702 3.960 0.033 0.000 0.256 174 G C 0.006 174.929 174.900 0.039 0.000 0.977 174 G CA -0.235 44.879 45.100 0.023 0.000 0.652 174 G HN 0.608 nan 8.290 nan 0.000 0.531 175 L N 0.316 121.574 121.223 0.060 0.000 2.678 175 L HA 0.243 4.603 4.340 0.033 0.000 0.285 175 L C 1.479 178.370 176.870 0.035 0.000 1.233 175 L CA 1.777 56.678 54.840 0.101 0.000 0.920 175 L CB 0.357 42.470 42.059 0.090 0.000 1.176 175 L HN 0.336 nan 8.230 nan 0.000 0.495 176 K N 3.810 124.234 120.400 0.040 0.000 2.262 176 K HA 0.148 4.488 4.320 0.033 0.000 0.200 176 K C -0.712 175.632 176.600 -0.427 0.000 1.058 176 K CA 0.518 56.683 56.287 -0.203 0.000 0.974 176 K CB 0.342 32.728 32.500 -0.191 0.000 0.910 176 K HN 0.460 nan 8.250 nan 0.000 0.484 177 Y N 1.229 121.633 120.300 0.173 0.000 2.373 177 Y HA 0.309 4.877 4.550 0.030 0.000 0.336 177 Y C -0.413 175.708 175.900 0.369 0.000 0.979 177 Y CA -1.094 57.123 58.100 0.195 0.000 1.080 177 Y CB 1.540 40.065 38.460 0.107 0.000 1.190 177 Y HN -0.289 nan 8.280 nan 0.000 0.446 178 K N 4.352 124.959 120.400 0.346 0.000 2.295 178 K HA 0.263 4.603 4.320 0.033 0.000 0.270 178 K C -2.489 174.290 176.600 0.299 0.000 1.011 178 K CA -1.614 54.807 56.287 0.223 0.000 0.953 178 K CB 0.405 32.959 32.500 0.090 0.000 0.956 178 K HN 0.297 nan 8.250 nan 0.000 0.477 179 P HA -0.051 nan 4.420 nan 0.000 0.265 179 P C -0.599 176.758 177.300 0.096 0.000 1.193 179 P CA 0.225 63.394 63.100 0.116 0.000 0.765 179 P CB 0.999 32.549 31.700 -0.250 0.000 0.823 180 A N 3.128 126.025 122.820 0.129 0.000 1.984 180 A HA 0.180 4.520 4.320 0.033 0.000 0.214 180 A C 0.623 178.232 177.584 0.042 0.000 1.173 180 A CA 1.185 53.271 52.037 0.083 0.000 0.673 180 A CB 0.034 19.096 19.000 0.103 0.000 0.830 180 A HN 0.421 nan 8.150 nan 0.000 0.453 181 V N 0.196 120.130 119.914 0.033 0.000 2.888 181 V HA 0.307 4.447 4.120 0.033 0.000 0.309 181 V C -0.979 175.099 176.094 -0.028 0.000 1.114 181 V CA -0.901 61.407 62.300 0.013 0.000 0.940 181 V CB 1.907 33.755 31.823 0.041 0.000 1.021 181 V HN 0.503 nan 8.190 nan 0.000 0.426 182 N N 2.942 121.628 118.700 -0.024 0.000 2.483 182 N HA 0.353 5.113 4.740 0.033 0.000 0.267 182 N C -0.846 174.667 175.510 0.004 0.000 0.998 182 N CA -0.445 52.583 53.050 -0.037 0.000 0.918 182 N CB 1.565 40.045 38.487 -0.010 0.000 1.215 182 N HN 0.805 nan 8.380 nan 0.000 0.500 183 Q N 5.766 125.575 119.800 0.014 0.000 2.331 183 Q HA 0.390 4.750 4.340 0.033 0.000 0.257 183 Q C -0.708 175.351 176.000 0.098 0.000 0.957 183 Q CA -0.517 55.332 55.803 0.077 0.000 0.923 183 Q CB 0.727 29.534 28.738 0.114 0.000 1.212 183 Q HN 0.673 nan 8.270 nan 0.000 0.443 184 I N -0.182 120.385 120.570 -0.005 0.000 2.934 184 I HA 0.549 4.739 4.170 0.033 0.000 0.306 184 I C -0.655 175.025 176.117 -0.728 0.000 1.110 184 I CA -1.216 59.959 61.300 -0.210 0.000 1.019 184 I CB 2.106 40.044 38.000 -0.103 0.000 1.227 184 I HN 0.535 nan 8.210 nan 0.000 0.434 185 E N 2.389 121.890 120.200 -1.164 0.000 2.415 185 E HA 0.266 4.636 4.350 0.033 0.000 0.263 185 E C -1.455 174.845 176.600 -0.499 0.000 0.995 185 E CA -0.067 55.680 56.400 -1.089 0.000 0.915 185 E CB 0.932 30.253 29.700 -0.632 0.000 0.951 185 E HN 0.715 nan 8.360 nan 0.000 0.449 186 C N 6.820 125.921 119.300 -0.332 0.000 2.989 186 C HA 0.510 4.990 4.460 0.033 0.000 0.397 186 C C -1.522 173.412 174.990 -0.094 0.000 1.022 186 C CA -0.327 58.524 59.018 -0.279 0.000 1.232 186 C CB 0.431 28.062 27.740 -0.182 0.000 1.638 186 C HN 0.996 nan 8.230 nan 0.000 0.534 187 H N 2.282 121.435 119.070 0.138 0.000 2.904 187 H HA 0.318 4.894 4.556 0.033 0.000 0.290 187 H C -2.890 172.604 175.328 0.276 0.000 1.437 187 H CA -1.031 55.145 56.048 0.214 0.000 1.147 187 H CB 0.492 30.345 29.762 0.152 0.000 1.824 187 H HN 0.121 nan 8.280 nan 0.000 0.505 188 P HA -0.117 nan 4.420 nan 0.000 0.219 188 P C 0.752 178.308 177.300 0.426 0.000 1.146 188 P CA 1.373 64.617 63.100 0.240 0.000 0.808 188 P CB -0.083 31.585 31.700 -0.053 0.000 0.779 189 Y N -1.639 118.952 120.300 0.484 0.000 2.546 189 Y HA 0.276 4.845 4.550 0.033 0.000 0.287 189 Y C 1.101 177.232 175.900 0.385 0.000 1.158 189 Y CA -0.337 58.030 58.100 0.445 0.000 1.307 189 Y CB -0.508 38.251 38.460 0.498 0.000 1.036 189 Y HN -0.095 nan 8.280 nan 0.000 0.532 190 L N 0.203 121.602 121.223 0.292 0.000 2.492 190 L HA 0.279 4.639 4.340 0.033 0.000 0.259 190 L C 0.798 177.618 176.870 -0.084 0.000 1.229 190 L CA 0.069 54.910 54.840 0.002 0.000 0.903 190 L CB 0.467 42.410 42.059 -0.194 0.000 1.114 190 L HN 0.036 nan 8.230 nan 0.000 0.494 191 T N -1.872 112.707 114.554 0.042 0.000 3.088 191 T HA 0.034 4.404 4.350 0.033 0.000 0.259 191 T C 0.690 175.370 174.700 -0.033 0.000 1.122 191 T CA 0.372 62.499 62.100 0.045 0.000 1.095 191 T CB -0.128 68.813 68.868 0.122 0.000 0.930 191 T HN 0.565 nan 8.240 nan 0.000 0.508 192 Q N 0.609 120.381 119.800 -0.047 0.000 2.457 192 Q HA -0.231 4.129 4.340 0.033 0.000 0.283 192 Q C 0.723 176.679 176.000 -0.073 0.000 1.234 192 Q CA 1.022 56.791 55.803 -0.057 0.000 0.877 192 Q CB -1.792 26.901 28.738 -0.076 0.000 1.250 192 Q HN 0.787 nan 8.270 nan 0.000 0.481 193 E N 0.552 120.702 120.200 -0.082 0.000 2.058 193 E HA -0.185 4.185 4.350 0.033 0.000 0.194 193 E C 1.592 178.087 176.600 -0.176 0.000 0.997 193 E CA 1.320 57.654 56.400 -0.109 0.000 0.801 193 E CB -0.007 29.637 29.700 -0.094 0.000 0.746 193 E HN 0.424 nan 8.360 nan 0.000 0.450 194 K N 0.357 120.575 120.400 -0.303 0.000 2.103 194 K HA -0.100 4.240 4.320 0.033 0.000 0.204 194 K C 2.179 178.527 176.600 -0.419 0.000 1.052 194 K CA 0.528 56.449 56.287 -0.609 0.000 0.945 194 K CB -0.087 31.625 32.500 -1.313 0.000 0.722 194 K HN 0.006 nan 8.250 nan 0.000 0.443 195 L N 1.498 122.653 121.223 -0.114 0.000 2.093 195 L HA -0.065 4.295 4.340 0.033 0.000 0.208 195 L C 1.827 178.785 176.870 0.146 0.000 1.085 195 L CA 1.398 56.359 54.840 0.201 0.000 0.755 195 L CB -0.172 42.023 42.059 0.227 0.000 0.904 195 L HN 0.117 nan 8.230 nan 0.000 0.435 196 I N -0.876 119.711 120.570 0.027 0.000 2.226 196 I HA -0.277 3.913 4.170 0.033 0.000 0.245 196 I C 2.548 178.668 176.117 0.004 0.000 1.100 196 I CA 1.263 62.564 61.300 0.002 0.000 1.374 196 I CB -0.396 37.570 38.000 -0.057 0.000 1.057 196 I HN 0.441 nan 8.210 nan 0.000 0.413 197 Q N 0.515 120.301 119.800 -0.023 0.000 2.084 197 Q HA -0.267 4.093 4.340 0.033 0.000 0.202 197 Q C 2.247 178.268 176.000 0.035 0.000 0.978 197 Q CA 1.890 57.679 55.803 -0.025 0.000 0.844 197 Q CB -0.359 28.339 28.738 -0.067 0.000 0.898 197 Q HN 0.550 nan 8.270 nan 0.000 0.426 198 Y N 0.692 120.987 120.300 -0.008 0.000 2.070 198 Y HA -0.306 4.264 4.550 0.032 0.000 0.280 198 Y C 2.549 178.483 175.900 0.056 0.000 1.148 198 Y CA 2.154 60.298 58.100 0.074 0.000 1.125 198 Y CB -0.793 37.797 38.460 0.216 0.000 0.975 198 Y HN 0.232 nan 8.280 nan 0.000 0.492 199 C N 0.703 120.061 119.300 0.096 0.000 2.429 199 C HA -0.215 4.265 4.460 0.033 0.000 0.277 199 C C 2.624 177.546 174.990 -0.113 0.000 1.262 199 C CA 1.506 60.501 59.018 -0.038 0.000 1.733 199 C CB -1.240 26.545 27.740 0.075 0.000 2.010 199 C HN 0.654 nan 8.230 nan 0.000 0.483 200 Q N 0.806 120.562 119.800 -0.072 0.000 2.167 200 Q HA -0.142 4.218 4.340 0.033 0.000 0.202 200 Q C 2.349 178.291 176.000 -0.096 0.000 0.970 200 Q CA 1.802 57.560 55.803 -0.074 0.000 0.855 200 Q CB -0.290 28.412 28.738 -0.059 0.000 0.911 200 Q HN 0.845 nan 8.270 nan 0.000 0.438 201 S N 0.134 115.761 115.700 -0.121 0.000 2.507 201 S HA -0.026 4.464 4.470 0.033 0.000 0.235 201 S C 1.394 175.895 174.600 -0.165 0.000 0.988 201 S CA 0.591 58.716 58.200 -0.124 0.000 0.944 201 S CB 0.175 63.310 63.200 -0.108 0.000 0.762 201 S HN 0.092 nan 8.310 nan 0.000 0.526 202 K N 0.704 120.966 120.400 -0.231 0.000 2.358 202 K HA 0.333 4.673 4.320 0.033 0.000 0.200 202 K C 1.141 177.664 176.600 -0.129 0.000 1.030 202 K CA 0.420 56.577 56.287 -0.216 0.000 1.097 202 K CB -0.197 32.101 32.500 -0.336 0.000 0.862 202 K HN 0.493 nan 8.250 nan 0.000 0.534 203 G N 2.245 110.984 108.800 -0.101 0.000 2.246 203 G HA2 -0.259 3.721 3.960 0.033 0.000 0.273 203 G HA3 -0.259 3.721 3.960 0.033 0.000 0.273 203 G C -0.061 174.809 174.900 -0.050 0.000 1.055 203 G CA 0.054 45.117 45.100 -0.063 0.000 0.851 203 G HN 0.313 nan 8.290 nan 0.000 0.500 204 I N 0.319 120.851 120.570 -0.064 0.000 2.339 204 I HA 0.323 4.513 4.170 0.033 0.000 0.290 204 I C 0.766 176.863 176.117 -0.034 0.000 0.994 204 I CA -1.128 60.146 61.300 -0.043 0.000 1.191 204 I CB 1.762 39.731 38.000 -0.052 0.000 1.343 204 I HN -0.118 nan 8.210 nan 0.000 0.458 205 V N 7.495 127.396 119.914 -0.022 0.000 2.555 205 V HA 0.126 4.266 4.120 0.033 0.000 0.286 205 V C 0.266 176.351 176.094 -0.015 0.000 1.044 205 V CA -0.304 61.981 62.300 -0.024 0.000 1.026 205 V CB 1.475 33.282 31.823 -0.026 0.000 0.981 205 V HN 0.381 nan 8.190 nan 0.000 0.480 206 V N 4.483 124.384 119.914 -0.021 0.000 2.398 206 V HA 0.376 4.516 4.120 0.033 0.000 0.286 206 V C 0.320 176.411 176.094 -0.006 0.000 1.026 206 V CA -0.366 61.926 62.300 -0.013 0.000 0.868 206 V CB 1.876 33.685 31.823 -0.024 0.000 0.982 206 V HN 0.949 nan 8.190 nan 0.000 0.443 207 T N 4.365 118.933 114.554 0.023 0.000 2.795 207 T HA 0.610 4.980 4.350 0.033 0.000 0.282 207 T C 0.148 174.875 174.700 0.045 0.000 0.980 207 T CA -0.223 61.912 62.100 0.058 0.000 1.012 207 T CB 1.428 70.369 68.868 0.123 0.000 0.936 207 T HN 0.880 nan 8.240 nan 0.000 0.457 208 A N 3.855 126.695 122.820 0.034 0.000 2.269 208 A HA 0.625 4.965 4.320 0.033 0.000 0.302 208 A C -0.401 177.263 177.584 0.133 0.000 1.266 208 A CA -0.659 51.387 52.037 0.015 0.000 0.894 208 A CB -0.215 18.776 19.000 -0.015 0.000 1.147 208 A HN 0.810 nan 8.150 nan 0.000 0.537 209 Y N 0.979 121.346 120.300 0.111 0.000 2.545 209 Y HA 0.593 5.162 4.550 0.032 0.000 0.324 209 Y C 0.571 176.606 175.900 0.224 0.000 1.220 209 Y CA -1.591 56.607 58.100 0.163 0.000 1.290 209 Y CB 0.228 38.789 38.460 0.168 0.000 1.355 209 Y HN 0.762 nan 8.280 nan 0.000 0.516 210 S N 1.190 117.254 115.700 0.606 0.000 3.491 210 S HA -0.127 4.363 4.470 0.033 0.000 0.371 210 S C -1.844 172.976 174.600 0.365 0.000 0.980 210 S CA 0.691 59.180 58.200 0.483 0.000 1.204 210 S CB -1.357 62.213 63.200 0.617 0.000 0.915 210 S HN 0.836 nan 8.310 nan 0.000 0.482 211 P HA 0.028 nan 4.420 nan 0.000 0.233 211 P C 0.827 178.229 177.300 0.170 0.000 1.167 211 P CA 0.673 63.914 63.100 0.235 0.000 0.770 211 P CB 0.016 31.820 31.700 0.173 0.000 0.837 212 L N -1.876 119.421 121.223 0.124 0.000 2.667 212 L HA 0.403 4.763 4.340 0.033 0.000 0.232 212 L C 1.343 178.219 176.870 0.010 0.000 1.138 212 L CA 0.419 55.290 54.840 0.052 0.000 0.921 212 L CB -0.655 41.432 42.059 0.048 0.000 1.180 212 L HN 0.032 nan 8.230 nan 0.000 0.487 213 G N 0.129 108.938 108.800 0.015 0.000 2.143 213 G HA2 -0.335 3.645 3.960 0.033 0.000 0.248 213 G HA3 -0.335 3.645 3.960 0.033 0.000 0.248 213 G C 0.520 175.515 174.900 0.157 0.000 0.991 213 G CA 0.390 45.504 45.100 0.024 0.000 0.689 213 G HN 0.310 nan 8.290 nan 0.000 0.522 214 S N -0.307 115.464 115.700 0.119 0.000 3.447 214 S HA -0.162 4.328 4.470 0.033 0.000 0.371 214 S C 0.216 174.805 174.600 -0.018 0.000 0.951 214 S CA 1.107 59.338 58.200 0.052 0.000 1.269 214 S CB -0.256 63.026 63.200 0.137 0.000 0.919 214 S HN 0.713 nan 8.310 nan 0.000 0.516 215 P HA -0.092 nan 4.420 nan 0.000 0.222 215 P C 0.749 177.974 177.300 -0.124 0.000 1.147 215 P CA 1.430 64.505 63.100 -0.042 0.000 0.790 215 P CB -0.144 31.533 31.700 -0.039 0.000 0.780 216 D N -0.266 120.011 120.400 -0.204 0.000 2.328 216 D HA -0.052 4.608 4.640 0.033 0.000 0.221 216 D C 0.777 176.794 176.300 -0.472 0.000 1.072 216 D CA -0.266 53.558 54.000 -0.294 0.000 0.850 216 D CB -0.852 39.760 40.800 -0.312 0.000 0.922 216 D HN 0.264 nan 8.370 nan 0.000 0.516 217 R N 1.262 121.439 120.500 -0.537 0.000 2.537 217 R HA 0.037 4.397 4.340 0.033 0.000 0.281 217 R C -1.621 174.182 176.300 -0.828 0.000 0.988 217 R CA -0.644 54.935 56.100 -0.868 0.000 1.077 217 R CB -0.341 29.441 30.300 -0.863 0.000 0.932 217 R HN -0.080 nan 8.270 nan 0.000 0.409 218 P HA -0.106 nan 4.420 nan 0.000 0.230 218 P C -0.015 177.197 177.300 -0.146 0.000 1.158 218 P CA 0.949 63.840 63.100 -0.348 0.000 0.769 218 P CB -0.094 31.539 31.700 -0.111 0.000 0.807 219 W N -1.376 119.974 121.300 0.082 0.000 3.102 219 W HA 0.706 5.387 4.660 0.035 0.000 0.401 219 W C 0.014 176.594 176.519 0.102 0.000 1.070 219 W CA -1.106 56.288 57.345 0.082 0.000 1.921 219 W CB -1.104 28.409 29.460 0.088 0.000 1.118 219 W HN -0.149 nan 8.180 nan 0.000 0.647 220 A N 2.300 125.112 122.820 -0.013 0.000 2.483 220 A HA 0.372 4.712 4.320 0.033 0.000 0.238 220 A C 0.283 177.947 177.584 0.134 0.000 1.070 220 A CA 0.078 52.172 52.037 0.095 0.000 0.770 220 A CB 0.316 19.316 19.000 -0.001 0.000 1.008 220 A HN 0.334 nan 8.150 nan 0.000 0.497 221 K N 2.403 122.904 120.400 0.169 0.000 2.324 221 K HA 0.355 4.695 4.320 0.033 0.000 0.253 221 K C -2.165 174.485 176.600 0.083 0.000 0.932 221 K CA -1.786 54.576 56.287 0.126 0.000 0.799 221 K CB 1.998 34.591 32.500 0.155 0.000 1.154 221 K HN 0.292 nan 8.250 nan 0.000 0.425 222 P HA -0.236 nan 4.420 nan 0.000 0.217 222 P C 0.815 178.120 177.300 0.009 0.000 1.148 222 P CA 1.243 64.356 63.100 0.022 0.000 0.828 222 P CB 0.280 31.988 31.700 0.014 0.000 0.783 223 E N -0.803 119.408 120.200 0.019 0.000 2.427 223 E HA -0.059 4.311 4.350 0.033 0.000 0.196 223 E C -0.011 176.571 176.600 -0.031 0.000 1.028 223 E CA 0.559 56.957 56.400 -0.004 0.000 0.864 223 E CB -0.826 28.881 29.700 0.011 0.000 0.813 223 E HN 0.229 nan 8.360 nan 0.000 0.514 224 D N 3.655 124.053 120.400 -0.002 0.000 2.382 224 D HA 0.143 4.803 4.640 0.033 0.000 0.240 224 D C -1.971 174.189 176.300 -0.234 0.000 1.146 224 D CA -1.325 52.634 54.000 -0.067 0.000 0.897 224 D CB 0.303 41.173 40.800 0.116 0.000 1.197 224 D HN 0.084 nan 8.370 nan 0.000 0.432 225 P HA 0.071 nan 4.420 nan 0.000 0.271 225 P C -0.692 176.418 177.300 -0.316 0.000 1.218 225 P CA -0.325 62.467 63.100 -0.514 0.000 0.780 225 P CB 0.684 31.826 31.700 -0.929 0.000 0.901 226 S N 2.155 117.803 115.700 -0.087 0.000 2.718 226 S HA 0.273 4.763 4.470 0.033 0.000 0.294 226 S C 1.094 175.702 174.600 0.014 0.000 1.157 226 S CA -0.703 57.480 58.200 -0.027 0.000 1.121 226 S CB -0.262 62.913 63.200 -0.043 0.000 1.015 226 S HN 0.301 nan 8.310 nan 0.000 0.479 227 L N 4.338 125.528 121.223 -0.056 0.000 2.046 227 L HA -0.079 4.281 4.340 0.033 0.000 0.208 227 L C 2.069 178.874 176.870 -0.108 0.000 1.077 227 L CA 1.468 56.183 54.840 -0.208 0.000 0.747 227 L CB -0.294 41.562 42.059 -0.339 0.000 0.896 227 L HN 0.656 nan 8.230 nan 0.000 0.432 228 L N -0.796 120.387 121.223 -0.066 0.000 2.275 228 L HA -0.135 4.224 4.340 0.033 0.000 0.215 228 L C 1.986 178.834 176.870 -0.036 0.000 1.119 228 L CA 0.622 55.436 54.840 -0.043 0.000 0.790 228 L CB -0.234 41.808 42.059 -0.028 0.000 0.919 228 L HN 0.250 nan 8.230 nan 0.000 0.443 229 E N -1.040 119.138 120.200 -0.036 0.000 2.481 229 E HA 0.023 4.393 4.350 0.033 0.000 0.198 229 E C 0.078 176.658 176.600 -0.034 0.000 1.027 229 E CA 0.024 56.404 56.400 -0.032 0.000 0.900 229 E CB -0.034 29.646 29.700 -0.032 0.000 0.993 229 E HN 0.213 nan 8.360 nan 0.000 0.482 230 D N 2.483 122.863 120.400 -0.034 0.000 2.412 230 D HA -0.026 4.634 4.640 0.033 0.000 0.257 230 D C -1.464 174.806 176.300 -0.050 0.000 1.217 230 D CA -1.505 52.470 54.000 -0.042 0.000 0.897 230 D CB 1.397 42.176 40.800 -0.035 0.000 1.132 230 D HN -0.069 nan 8.370 nan 0.000 0.493 231 P HA -0.103 nan 4.420 nan 0.000 0.222 231 P C 1.071 178.350 177.300 -0.034 0.000 1.147 231 P CA 0.814 63.890 63.100 -0.041 0.000 0.790 231 P CB 0.349 32.024 31.700 -0.042 0.000 0.780 232 R N -0.328 120.134 120.500 -0.062 0.000 2.092 232 R HA 0.020 4.380 4.340 0.033 0.000 0.231 232 R C 2.470 178.801 176.300 0.052 0.000 1.119 232 R CA 1.126 57.214 56.100 -0.020 0.000 0.970 232 R CB -0.768 29.461 30.300 -0.119 0.000 0.864 232 R HN 0.250 nan 8.270 nan 0.000 0.440 233 I N 0.826 121.412 120.570 0.026 0.000 2.500 233 I HA -0.171 4.019 4.170 0.033 0.000 0.252 233 I C 1.923 178.056 176.117 0.026 0.000 1.142 233 I CA 1.074 62.403 61.300 0.049 0.000 1.451 233 I CB -0.148 37.858 38.000 0.010 0.000 1.093 233 I HN 0.056 nan 8.210 nan 0.000 0.430 234 K N 1.237 121.640 120.400 0.005 0.000 2.103 234 K HA -0.163 4.177 4.320 0.033 0.000 0.207 234 K C 2.255 178.861 176.600 0.011 0.000 1.048 234 K CA 1.584 57.871 56.287 0.001 0.000 0.930 234 K CB -0.258 32.235 32.500 -0.011 0.000 0.716 234 K HN 0.330 nan 8.250 nan 0.000 0.444 235 A N 1.155 123.986 122.820 0.018 0.000 1.930 235 A HA -0.103 4.237 4.320 0.033 0.000 0.217 235 A C 2.084 179.692 177.584 0.040 0.000 1.175 235 A CA 1.100 53.150 52.037 0.021 0.000 0.627 235 A CB -0.456 18.557 19.000 0.022 0.000 0.815 235 A HN 0.157 nan 8.150 nan 0.000 0.443 236 I N -0.193 120.419 120.570 0.070 0.000 2.179 236 I HA -0.276 3.914 4.170 0.033 0.000 0.242 236 I C 3.006 179.226 176.117 0.173 0.000 1.088 236 I CA 1.061 62.436 61.300 0.126 0.000 1.357 236 I CB -0.398 37.679 38.000 0.129 0.000 1.051 236 I HN 0.350 nan 8.210 nan 0.000 0.409 237 A N 0.872 123.751 122.820 0.099 0.000 1.883 237 A HA -0.237 4.103 4.320 0.033 0.000 0.217 237 A C 2.549 180.149 177.584 0.028 0.000 1.186 237 A CA 2.114 54.185 52.037 0.057 0.000 0.624 237 A CB -0.959 18.044 19.000 0.006 0.000 0.822 237 A HN 0.454 nan 8.150 nan 0.000 0.444 238 A N -0.050 122.776 122.820 0.010 0.000 1.940 238 A HA -0.204 4.136 4.320 0.033 0.000 0.219 238 A C 2.153 179.719 177.584 -0.030 0.000 1.176 238 A CA 2.054 54.083 52.037 -0.014 0.000 0.631 238 A CB -0.478 18.513 19.000 -0.015 0.000 0.814 238 A HN 0.566 nan 8.150 nan 0.000 0.446 239 K N -0.963 119.414 120.400 -0.038 0.000 2.209 239 K HA -0.195 4.145 4.320 0.033 0.000 0.204 239 K C 1.022 177.492 176.600 -0.216 0.000 1.048 239 K CA 1.571 57.781 56.287 -0.127 0.000 0.940 239 K CB -0.324 32.076 32.500 -0.166 0.000 0.729 239 K HN 0.692 nan 8.250 nan 0.000 0.451 240 H N 0.585 119.621 119.070 -0.058 0.000 2.586 240 H HA 0.138 4.714 4.556 0.033 0.000 0.273 240 H C -0.111 175.112 175.328 -0.176 0.000 0.997 240 H CA -0.029 55.959 56.048 -0.100 0.000 1.177 240 H CB 0.330 30.008 29.762 -0.140 0.000 1.471 240 H HN 0.277 nan 8.280 nan 0.000 0.538 241 N N 1.712 120.382 118.700 -0.050 0.000 2.740 241 N HA -0.153 4.607 4.740 0.033 0.000 0.248 241 N C -0.445 174.982 175.510 -0.137 0.000 1.062 241 N CA 0.816 53.821 53.050 -0.075 0.000 0.704 241 N CB -0.360 38.092 38.487 -0.058 0.000 0.968 241 N HN 0.355 nan 8.380 nan 0.000 0.547 242 K N -0.080 120.212 120.400 -0.180 0.000 2.395 242 K HA 0.476 4.816 4.320 0.033 0.000 0.245 242 K C 0.733 177.253 176.600 -0.134 0.000 1.017 242 K CA -0.402 55.733 56.287 -0.255 0.000 0.852 242 K CB 1.166 33.308 32.500 -0.597 0.000 1.311 242 K HN 0.181 nan 8.250 nan 0.000 0.452 243 T N -2.597 111.898 114.554 -0.099 0.000 2.874 243 T HA 0.071 4.441 4.350 0.033 0.000 0.281 243 T C 1.564 176.248 174.700 -0.027 0.000 0.994 243 T CA 0.086 62.159 62.100 -0.045 0.000 1.015 243 T CB 0.748 69.604 68.868 -0.020 0.000 1.028 243 T HN 0.669 nan 8.240 nan 0.000 0.523 244 T N -0.439 114.108 114.554 -0.012 0.000 2.699 244 T HA -0.175 4.195 4.350 0.033 0.000 0.268 244 T C 2.288 176.995 174.700 0.013 0.000 1.036 244 T CA 1.305 63.404 62.100 -0.002 0.000 1.147 244 T CB -1.104 67.757 68.868 -0.011 0.000 0.862 244 T HN 0.870 nan 8.240 nan 0.000 0.446 245 A N 1.492 124.323 122.820 0.017 0.000 1.902 245 A HA -0.124 4.216 4.320 0.033 0.000 0.217 245 A C 2.497 180.118 177.584 0.062 0.000 1.181 245 A CA 1.758 53.818 52.037 0.038 0.000 0.623 245 A CB -0.851 18.172 19.000 0.039 0.000 0.818 245 A HN 0.697 nan 8.150 nan 0.000 0.443 246 Q N -0.606 119.232 119.800 0.064 0.000 2.046 246 Q HA -0.106 4.254 4.340 0.033 0.000 0.200 246 Q C 2.168 178.295 176.000 0.212 0.000 0.975 246 Q CA 1.606 57.478 55.803 0.115 0.000 0.836 246 Q CB -0.349 28.414 28.738 0.042 0.000 0.896 246 Q HN 0.486 nan 8.270 nan 0.000 0.428 247 V N 1.224 121.239 119.914 0.167 0.000 2.287 247 V HA -0.266 3.874 4.120 0.033 0.000 0.248 247 V C 2.156 178.324 176.094 0.123 0.000 1.053 247 V CA 1.603 64.012 62.300 0.182 0.000 1.027 247 V CB -0.481 31.396 31.823 0.089 0.000 0.646 247 V HN 0.357 nan 8.190 nan 0.000 0.447 248 L N -0.993 120.284 121.223 0.090 0.000 2.275 248 L HA -0.124 4.236 4.340 0.033 0.000 0.215 248 L C 2.180 179.137 176.870 0.144 0.000 1.119 248 L CA 1.328 56.234 54.840 0.110 0.000 0.790 248 L CB -0.358 41.739 42.059 0.064 0.000 0.919 248 L HN 0.304 nan 8.230 nan 0.000 0.443 249 I N -0.999 119.628 120.570 0.095 0.000 2.494 249 I HA -0.157 4.033 4.170 0.033 0.000 0.250 249 I C 2.671 178.767 176.117 -0.035 0.000 1.112 249 I CA 0.440 61.763 61.300 0.039 0.000 1.438 249 I CB -0.065 37.950 38.000 0.026 0.000 1.111 249 I HN 0.105 nan 8.210 nan 0.000 0.431 250 R N 1.086 121.558 120.500 -0.047 0.000 2.115 250 R HA -0.199 4.161 4.340 0.033 0.000 0.230 250 R C 2.161 178.392 176.300 -0.115 0.000 1.111 250 R CA 1.470 57.446 56.100 -0.207 0.000 0.976 250 R CB -0.801 29.263 30.300 -0.394 0.000 0.870 250 R HN 0.255 nan 8.270 nan 0.000 0.445 251 F N 2.435 122.299 119.950 -0.143 0.000 2.043 251 F HA -0.095 4.452 4.527 0.033 0.000 0.297 251 F C -1.009 174.727 175.800 -0.106 0.000 1.121 251 F CA 1.361 59.294 58.000 -0.112 0.000 1.199 251 F CB -1.159 37.806 39.000 -0.058 0.000 0.968 251 F HN 0.096 nan 8.300 nan 0.000 0.478 252 P HA -0.183 nan 4.420 nan 0.000 0.218 252 P C 1.976 179.122 177.300 -0.257 0.000 1.149 252 P CA 1.919 64.803 63.100 -0.361 0.000 0.817 252 P CB -0.395 31.191 31.700 -0.190 0.000 0.785 253 M N -0.583 118.887 119.600 -0.217 0.000 2.202 253 M HA -0.171 4.329 4.480 0.033 0.000 0.262 253 M C 2.111 178.284 176.300 -0.212 0.000 1.063 253 M CA 1.796 56.963 55.300 -0.222 0.000 1.097 253 M CB -0.794 31.624 32.600 -0.303 0.000 1.382 253 M HN -0.011 nan 8.290 nan 0.000 0.413 254 Q N -0.333 119.334 119.800 -0.221 0.000 2.444 254 Q HA 0.023 4.383 4.340 0.033 0.000 0.206 254 Q C 0.981 176.874 176.000 -0.178 0.000 0.948 254 Q CA 0.307 56.000 55.803 -0.183 0.000 0.946 254 Q CB 0.231 28.876 28.738 -0.156 0.000 1.027 254 Q HN 0.506 nan 8.270 nan 0.000 0.513 255 R N 0.422 120.784 120.500 -0.230 0.000 2.388 255 R HA 0.090 4.450 4.340 0.033 0.000 0.247 255 R C -0.029 176.174 176.300 -0.161 0.000 0.931 255 R CA -0.142 55.828 56.100 -0.216 0.000 1.082 255 R CB -0.011 30.098 30.300 -0.318 0.000 1.135 255 R HN 0.121 nan 8.270 nan 0.000 0.525 256 N N 0.970 119.586 118.700 -0.141 0.000 2.735 256 N HA -0.161 4.599 4.740 0.033 0.000 0.248 256 N C -1.131 174.318 175.510 -0.102 0.000 1.083 256 N CA 0.587 53.572 53.050 -0.108 0.000 0.703 256 N CB -0.974 37.461 38.487 -0.086 0.000 1.005 256 N HN 0.243 nan 8.380 nan 0.000 0.550 257 L N -0.813 120.338 121.223 -0.121 0.000 2.334 257 L HA 0.652 5.012 4.340 0.033 0.000 0.270 257 L C 0.664 177.492 176.870 -0.070 0.000 1.018 257 L CA -1.353 53.429 54.840 -0.097 0.000 0.811 257 L CB 1.461 43.447 42.059 -0.122 0.000 1.271 257 L HN -0.205 nan 8.230 nan 0.000 0.443 258 V N 1.698 121.595 119.914 -0.029 0.000 2.567 258 V HA 0.437 4.577 4.120 0.033 0.000 0.289 258 V C -0.092 176.022 176.094 0.033 0.000 1.049 258 V CA -0.481 61.830 62.300 0.019 0.000 0.969 258 V CB 2.044 33.907 31.823 0.066 0.000 0.995 258 V HN 0.470 nan 8.190 nan 0.000 0.471 259 V N 6.111 126.048 119.914 0.039 0.000 2.841 259 V HA 0.628 4.768 4.120 0.033 0.000 0.310 259 V C -0.558 175.570 176.094 0.056 0.000 1.090 259 V CA -0.582 61.746 62.300 0.047 0.000 0.930 259 V CB 2.075 33.905 31.823 0.012 0.000 1.014 259 V HN 0.813 nan 8.190 nan 0.000 0.425 260 I N 4.226 124.851 120.570 0.091 0.000 2.905 260 I HA 0.547 4.737 4.170 0.033 0.000 0.297 260 I C -2.584 173.612 176.117 0.131 0.000 1.358 260 I CA -1.783 59.564 61.300 0.078 0.000 0.975 260 I CB 1.258 39.295 38.000 0.061 0.000 1.857 260 I HN 0.371 nan 8.210 nan 0.000 0.612 261 P HA 0.033 nan 4.420 nan 0.000 0.268 261 P C -0.690 176.682 177.300 0.119 0.000 1.205 261 P CA 0.030 63.215 63.100 0.142 0.000 0.771 261 P CB 1.254 33.043 31.700 0.149 0.000 0.858 262 K N 2.008 122.455 120.400 0.077 0.000 2.159 262 K HA 0.475 4.814 4.320 0.033 0.000 0.266 262 K C -0.901 175.695 176.600 -0.006 0.000 0.975 262 K CA -0.369 55.930 56.287 0.021 0.000 0.865 262 K CB 0.993 33.487 32.500 -0.010 0.000 1.087 262 K HN 0.492 nan 8.250 nan 0.000 0.446 263 S N 2.076 117.756 115.700 -0.033 0.000 2.550 263 S HA 0.374 4.864 4.470 0.033 0.000 0.270 263 S C -0.154 174.405 174.600 -0.068 0.000 1.145 263 S CA -0.504 57.669 58.200 -0.045 0.000 0.852 263 S CB 1.282 64.473 63.200 -0.014 0.000 1.119 263 S HN 0.418 nan 8.310 nan 0.000 0.465 264 V N 0.368 120.243 119.914 -0.065 0.000 3.528 264 V HA 0.431 4.571 4.120 0.033 0.000 0.294 264 V C 0.349 176.414 176.094 -0.048 0.000 1.404 264 V CA 0.036 62.298 62.300 -0.062 0.000 1.065 264 V CB 0.013 31.800 31.823 -0.061 0.000 0.904 264 V HN 0.707 nan 8.190 nan 0.000 0.435 265 T N 3.718 118.249 114.554 -0.038 0.000 2.723 265 T HA 0.324 4.694 4.350 0.033 0.000 0.297 265 T C -1.637 173.054 174.700 -0.015 0.000 0.925 265 T CA -0.599 61.486 62.100 -0.024 0.000 1.030 265 T CB 1.430 70.287 68.868 -0.019 0.000 0.905 265 T HN 0.220 nan 8.240 nan 0.000 0.502 266 P HA -0.226 nan 4.420 nan 0.000 0.216 266 P C 1.736 179.046 177.300 0.016 0.000 1.154 266 P CA 0.955 64.051 63.100 -0.006 0.000 0.865 266 P CB 0.191 31.887 31.700 -0.007 0.000 0.789 267 E N 0.493 120.703 120.200 0.017 0.000 2.077 267 E HA -0.229 4.141 4.350 0.033 0.000 0.193 267 E C 1.918 178.547 176.600 0.048 0.000 0.989 267 E CA 1.283 57.702 56.400 0.031 0.000 0.800 267 E CB -0.557 29.155 29.700 0.020 0.000 0.746 267 E HN 0.218 nan 8.360 nan 0.000 0.452 268 R N 0.229 120.753 120.500 0.039 0.000 2.090 268 R HA 0.059 4.419 4.340 0.033 0.000 0.228 268 R C 2.663 179.022 176.300 0.098 0.000 1.110 268 R CA 1.283 57.417 56.100 0.057 0.000 0.973 268 R CB -0.317 30.003 30.300 0.033 0.000 0.869 268 R HN 0.250 nan 8.270 nan 0.000 0.440 269 I N 0.785 121.400 120.570 0.075 0.000 2.208 269 I HA -0.302 3.888 4.170 0.033 0.000 0.245 269 I C 2.591 178.871 176.117 0.271 0.000 1.097 269 I CA 1.407 62.773 61.300 0.109 0.000 1.363 269 I CB -0.374 37.602 38.000 -0.040 0.000 1.051 269 I HN 0.203 nan 8.210 nan 0.000 0.413 270 A N 0.295 123.229 122.820 0.189 0.000 1.873 270 A HA -0.264 4.076 4.320 0.033 0.000 0.215 270 A C 2.322 180.047 177.584 0.236 0.000 1.186 270 A CA 1.870 54.037 52.037 0.217 0.000 0.616 270 A CB -0.705 18.373 19.000 0.131 0.000 0.823 270 A HN 0.519 nan 8.150 nan 0.000 0.442 271 E N 0.145 120.447 120.200 0.169 0.000 2.049 271 E HA -0.283 4.087 4.350 0.033 0.000 0.198 271 E C 1.516 178.217 176.600 0.169 0.000 1.007 271 E CA 1.685 58.166 56.400 0.136 0.000 0.809 271 E CB -0.266 29.487 29.700 0.088 0.000 0.749 271 E HN 0.528 nan 8.360 nan 0.000 0.450 272 N N -0.304 118.522 118.700 0.210 0.000 2.364 272 N HA -0.145 4.615 4.740 0.033 0.000 0.183 272 N C 1.236 176.884 175.510 0.229 0.000 1.022 272 N CA 0.749 53.930 53.050 0.219 0.000 0.883 272 N CB -0.329 38.319 38.487 0.269 0.000 0.965 272 N HN 0.247 nan 8.380 nan 0.000 0.438 273 F N 1.028 121.040 119.950 0.103 0.000 2.664 273 F HA 0.179 4.726 4.527 0.033 0.000 0.296 273 F C 0.610 176.482 175.800 0.120 0.000 1.125 273 F CA 0.238 58.232 58.000 -0.011 0.000 1.444 273 F CB 0.298 39.216 39.000 -0.137 0.000 1.114 273 F HN -0.228 nan 8.300 nan 0.000 0.576 274 K N 1.121 121.624 120.400 0.171 0.000 2.502 274 K HA 0.201 4.540 4.320 0.033 0.000 0.244 274 K C 0.205 176.882 176.600 0.128 0.000 1.249 274 K CA 0.018 56.392 56.287 0.145 0.000 1.193 274 K CB 0.133 32.723 32.500 0.150 0.000 1.674 274 K HN 0.167 nan 8.250 nan 0.000 0.302 275 V N -2.197 117.740 119.914 0.038 0.000 3.261 275 V HA 0.242 4.382 4.120 0.033 0.000 0.330 275 V C 0.201 176.122 176.094 -0.287 0.000 1.461 275 V CA -0.300 61.989 62.300 -0.019 0.000 1.127 275 V CB -0.631 31.087 31.823 -0.175 0.000 1.044 275 V HN 0.322 nan 8.190 nan 0.000 0.499 276 F N 2.079 121.956 119.950 -0.122 0.000 2.653 276 F HA 0.358 4.905 4.527 0.033 0.000 0.304 276 F C 1.459 177.224 175.800 -0.059 0.000 1.092 276 F CA 0.142 58.054 58.000 -0.147 0.000 1.279 276 F CB 0.639 39.526 39.000 -0.188 0.000 1.044 276 F HN 0.372 nan 8.300 nan 0.000 0.564 277 D N -0.060 120.445 120.400 0.176 0.000 2.440 277 D HA 0.098 4.758 4.640 0.033 0.000 0.216 277 D C -0.031 176.417 176.300 0.247 0.000 1.150 277 D CA -0.009 54.098 54.000 0.179 0.000 0.832 277 D CB -0.449 40.452 40.800 0.169 0.000 0.992 277 D HN 0.212 nan 8.370 nan 0.000 0.502 278 F N -1.131 118.808 119.950 -0.019 0.000 2.693 278 F HA 0.659 5.206 4.527 0.033 0.000 0.309 278 F C -1.732 174.027 175.800 -0.069 0.000 1.129 278 F CA -1.283 56.703 58.000 -0.024 0.000 0.948 278 F CB 1.476 40.463 39.000 -0.022 0.000 1.315 278 F HN -0.199 nan 8.300 nan 0.000 0.447 279 E N 3.035 123.153 120.200 -0.136 0.000 2.210 279 E HA 0.545 4.915 4.350 0.033 0.000 0.266 279 E C -1.577 174.919 176.600 -0.173 0.000 0.883 279 E CA -0.897 55.343 56.400 -0.265 0.000 0.761 279 E CB 1.760 31.405 29.700 -0.091 0.000 1.156 279 E HN 0.841 nan 8.360 nan 0.000 0.412 280 L N 3.296 124.343 121.223 -0.293 0.000 2.416 280 L HA 0.171 4.531 4.340 0.033 0.000 0.272 280 L C 0.772 177.655 176.870 0.022 0.000 1.161 280 L CA -0.257 54.508 54.840 -0.125 0.000 0.845 280 L CB 0.916 42.910 42.059 -0.108 0.000 1.119 280 L HN 0.596 nan 8.230 nan 0.000 0.464 281 S N 0.967 116.748 115.700 0.135 0.000 2.596 281 S HA -0.005 4.484 4.470 0.033 0.000 0.260 281 S C 1.312 175.941 174.600 0.049 0.000 1.336 281 S CA -0.023 58.233 58.200 0.093 0.000 0.993 281 S CB 1.346 64.610 63.200 0.107 0.000 0.923 281 S HN 0.703 nan 8.310 nan 0.000 0.567 282 S N 0.399 116.117 115.700 0.030 0.000 2.370 282 S HA -0.232 4.258 4.470 0.033 0.000 0.226 282 S C 1.978 176.587 174.600 0.016 0.000 1.033 282 S CA 1.856 60.066 58.200 0.016 0.000 1.011 282 S CB -0.841 62.364 63.200 0.008 0.000 0.852 282 S HN 0.811 nan 8.310 nan 0.000 0.457 283 Q N 1.269 121.081 119.800 0.020 0.000 2.084 283 Q HA -0.111 4.249 4.340 0.033 0.000 0.202 283 Q C 1.586 177.588 176.000 0.002 0.000 0.978 283 Q CA 2.247 58.056 55.803 0.009 0.000 0.844 283 Q CB -0.638 28.109 28.738 0.014 0.000 0.898 283 Q HN 0.545 nan 8.270 nan 0.000 0.426 284 D N -0.808 119.611 120.400 0.032 0.000 2.104 284 D HA -0.179 4.481 4.640 0.033 0.000 0.194 284 D C 1.740 178.019 176.300 -0.036 0.000 0.994 284 D CA 1.294 55.308 54.000 0.023 0.000 0.830 284 D CB -0.107 40.753 40.800 0.100 0.000 0.959 284 D HN 0.312 nan 8.370 nan 0.000 0.452 285 M N 0.458 120.070 119.600 0.020 0.000 2.086 285 M HA -0.103 4.397 4.480 0.033 0.000 0.261 285 M C 2.289 178.606 176.300 0.029 0.000 1.067 285 M CA 1.198 56.547 55.300 0.081 0.000 1.116 285 M CB -1.434 31.223 32.600 0.095 0.000 1.348 285 M HN -0.037 nan 8.290 nan 0.000 0.407 286 T N 0.601 115.147 114.554 -0.013 0.000 2.720 286 T HA -0.133 4.237 4.350 0.033 0.000 0.268 286 T C 1.858 176.477 174.700 -0.135 0.000 1.037 286 T CA 2.029 64.102 62.100 -0.044 0.000 1.144 286 T CB -0.346 68.502 68.868 -0.032 0.000 0.864 286 T HN 0.415 nan 8.240 nan 0.000 0.444 287 T N 2.203 116.642 114.554 -0.192 0.000 2.708 287 T HA 0.048 4.418 4.350 0.033 0.000 0.266 287 T C 1.989 176.200 174.700 -0.814 0.000 1.037 287 T CA 0.903 62.780 62.100 -0.373 0.000 1.146 287 T CB -0.433 68.298 68.868 -0.228 0.000 0.865 287 T HN 0.247 nan 8.240 nan 0.000 0.435 288 L N 0.411 121.256 121.223 -0.629 0.000 2.046 288 L HA -0.020 4.339 4.340 0.033 0.000 0.208 288 L C 2.405 178.953 176.870 -0.536 0.000 1.077 288 L CA 1.026 55.381 54.840 -0.808 0.000 0.747 288 L CB -0.573 40.836 42.059 -1.083 0.000 0.896 288 L HN 0.241 nan 8.230 nan 0.000 0.432 289 L N -0.421 120.696 121.223 -0.177 0.000 2.191 289 L HA -0.165 4.195 4.340 0.033 0.000 0.212 289 L C 2.704 179.555 176.870 -0.031 0.000 1.103 289 L CA 1.278 56.148 54.840 0.051 0.000 0.769 289 L CB -0.552 41.570 42.059 0.106 0.000 0.908 289 L HN 0.377 nan 8.230 nan 0.000 0.438 290 S N -1.403 114.191 115.700 -0.176 0.000 2.555 290 S HA -0.128 4.362 4.470 0.033 0.000 0.230 290 S C 1.475 176.148 174.600 0.121 0.000 0.978 290 S CA 0.393 58.556 58.200 -0.062 0.000 0.934 290 S CB -0.412 62.737 63.200 -0.085 0.000 0.766 290 S HN 0.375 nan 8.310 nan 0.000 0.533 291 Y N 2.103 122.454 120.300 0.085 0.000 2.471 291 Y HA 0.389 4.959 4.550 0.033 0.000 0.286 291 Y C 0.887 176.918 175.900 0.219 0.000 1.188 291 Y CA -1.815 56.373 58.100 0.147 0.000 1.286 291 Y CB -1.595 36.976 38.460 0.184 0.000 1.072 291 Y HN 0.354 nan 8.280 nan 0.000 0.517 292 N N 1.514 120.395 118.700 0.302 0.000 2.412 292 N HA -0.037 4.723 4.740 0.033 0.000 0.254 292 N C 0.772 176.409 175.510 0.213 0.000 1.232 292 N CA 0.540 53.749 53.050 0.265 0.000 0.880 292 N CB 0.490 39.080 38.487 0.171 0.000 1.076 292 N HN 0.130 nan 8.380 nan 0.000 0.458 293 R N 1.775 122.412 120.500 0.229 0.000 2.538 293 R HA 0.147 4.507 4.340 0.033 0.000 0.372 293 R C -0.482 175.936 176.300 0.196 0.000 0.950 293 R CA -0.392 55.802 56.100 0.157 0.000 1.168 293 R CB -0.075 30.257 30.300 0.054 0.000 1.542 293 R HN 0.651 nan 8.270 nan 0.000 0.536 294 N N 0.613 119.435 118.700 0.204 0.000 2.727 294 N HA -0.229 4.531 4.740 0.033 0.000 0.249 294 N C -0.887 174.763 175.510 0.234 0.000 1.048 294 N CA 1.078 54.230 53.050 0.170 0.000 0.714 294 N CB -1.260 37.298 38.487 0.119 0.000 0.959 294 N HN 0.395 nan 8.380 nan 0.000 0.544 295 W N 1.380 122.767 121.300 0.144 0.000 2.349 295 W HA 0.385 5.066 4.660 0.036 0.000 0.309 295 W C -0.061 176.607 176.519 0.248 0.000 1.083 295 W CA -0.746 56.705 57.345 0.178 0.000 1.224 295 W CB 0.712 30.277 29.460 0.176 0.000 1.256 295 W HN -0.041 nan 8.180 nan 0.000 0.461 296 R N 5.398 125.608 120.500 -0.483 0.000 2.338 296 R HA 0.273 4.633 4.340 0.033 0.000 0.317 296 R C 0.838 176.691 176.300 -0.745 0.000 0.968 296 R CA -0.495 55.329 56.100 -0.460 0.000 0.849 296 R CB 1.956 32.081 30.300 -0.291 0.000 1.128 296 R HN 0.610 nan 8.270 nan 0.000 0.448 297 V N 1.039 120.687 119.914 -0.443 0.000 2.591 297 V HA 0.005 4.145 4.120 0.033 0.000 0.249 297 V C 0.325 176.672 176.094 0.421 0.000 1.053 297 V CA 1.026 63.292 62.300 -0.057 0.000 1.068 297 V CB 0.317 32.280 31.823 0.234 0.000 0.689 297 V HN 0.682 nan 8.190 nan 0.000 0.462 298 C N 2.481 122.026 119.300 0.408 0.000 2.258 298 C HA 0.869 5.349 4.460 0.033 0.000 0.321 298 C C 0.486 175.723 174.990 0.412 0.000 1.168 298 C CA 0.017 59.355 59.018 0.533 0.000 1.531 298 C CB -0.691 27.546 27.740 0.829 0.000 2.095 298 C HN 0.763 nan 8.230 nan 0.000 0.449 299 A N 4.117 127.024 122.820 0.146 0.000 3.208 299 A HA 0.291 4.631 4.320 0.033 0.000 0.252 299 A C -0.560 177.034 177.584 0.016 0.000 1.225 299 A CA -0.329 51.841 52.037 0.223 0.000 0.980 299 A CB -0.150 18.993 19.000 0.237 0.000 1.414 299 A HN 0.782 nan 8.150 nan 0.000 0.721 300 L N 2.023 123.167 121.223 -0.131 0.000 2.615 300 L HA 0.041 4.401 4.340 0.033 0.000 0.271 300 L C 1.238 178.038 176.870 -0.116 0.000 1.183 300 L CA 0.175 54.876 54.840 -0.231 0.000 0.933 300 L CB 0.721 42.638 42.059 -0.237 0.000 1.199 300 L HN 0.743 nan 8.230 nan 0.000 0.487 301 L N 2.783 123.921 121.223 -0.141 0.000 2.201 301 L HA -0.168 4.192 4.340 0.033 0.000 0.212 301 L C 2.423 179.210 176.870 -0.138 0.000 1.105 301 L CA 1.104 55.871 54.840 -0.120 0.000 0.775 301 L CB -0.185 41.818 42.059 -0.094 0.000 0.913 301 L HN 0.842 nan 8.230 nan 0.000 0.440 302 S N -2.118 113.505 115.700 -0.129 0.000 2.595 302 S HA -0.123 4.367 4.470 0.033 0.000 0.235 302 S C 1.499 176.023 174.600 -0.126 0.000 0.974 302 S CA 0.491 58.618 58.200 -0.121 0.000 0.942 302 S CB -0.682 62.449 63.200 -0.116 0.000 0.766 302 S HN 0.448 nan 8.310 nan 0.000 0.536 303 C N 1.898 121.127 119.300 -0.119 0.000 3.038 303 C HA 0.257 4.737 4.460 0.033 0.000 0.279 303 C C 2.642 177.541 174.990 -0.153 0.000 1.276 303 C CA 0.208 59.189 59.018 -0.062 0.000 1.697 303 C CB -0.996 26.769 27.740 0.042 0.000 2.032 303 C HN 0.826 nan 8.230 nan 0.000 0.636 304 T N -1.884 112.421 114.554 -0.414 0.000 3.051 304 T HA -0.071 4.299 4.350 0.033 0.000 0.269 304 T C 1.392 175.915 174.700 -0.294 0.000 1.127 304 T CA 1.415 63.003 62.100 -0.852 0.000 1.107 304 T CB -0.262 68.222 68.868 -0.640 0.000 0.898 304 T HN 0.380 nan 8.240 nan 0.000 0.517 305 S N -0.002 115.627 115.700 -0.119 0.000 2.556 305 S HA 0.121 4.611 4.470 0.033 0.000 0.216 305 S C 0.536 175.159 174.600 0.039 0.000 0.970 305 S CA -0.569 57.618 58.200 -0.021 0.000 0.912 305 S CB -0.328 62.840 63.200 -0.053 0.000 0.790 305 S HN 0.640 nan 8.310 nan 0.000 0.504 306 H N 3.387 122.447 119.070 -0.016 0.000 2.897 306 H HA 0.049 4.621 4.556 0.027 0.000 0.347 306 H C 1.383 176.740 175.328 0.048 0.000 1.068 306 H CA 0.691 56.751 56.048 0.019 0.000 1.426 306 H CB 0.761 30.551 29.762 0.046 0.000 1.410 306 H HN 0.260 nan 8.280 nan 0.000 0.597 307 K N 2.791 123.290 120.400 0.165 0.000 2.209 307 K HA -0.111 4.229 4.320 0.033 0.000 0.204 307 K C 0.005 176.697 176.600 0.154 0.000 1.048 307 K CA 1.661 58.025 56.287 0.128 0.000 0.940 307 K CB 0.336 32.856 32.500 0.032 0.000 0.729 307 K HN 0.406 nan 8.250 nan 0.000 0.451 308 D N 0.072 120.591 120.400 0.197 0.000 2.363 308 D HA -0.021 4.639 4.640 0.033 0.000 0.214 308 D C -0.447 175.782 176.300 -0.118 0.000 1.093 308 D CA -0.284 53.716 54.000 -0.000 0.000 0.837 308 D CB -0.218 40.544 40.800 -0.063 0.000 0.948 308 D HN 0.175 nan 8.370 nan 0.000 0.507 309 Y N 3.744 123.970 120.300 -0.123 0.000 2.802 309 Y HA -0.014 4.554 4.550 0.030 0.000 0.333 309 Y C -1.275 174.402 175.900 -0.373 0.000 1.244 309 Y CA -1.061 56.873 58.100 -0.277 0.000 1.558 309 Y CB 0.943 39.251 38.460 -0.253 0.000 1.233 309 Y HN -0.063 nan 8.280 nan 0.000 0.547 310 P HA -0.037 nan 4.420 nan 0.000 0.240 310 P C 0.024 176.921 177.300 -0.671 0.000 1.190 310 P CA 0.886 63.468 63.100 -0.864 0.000 0.781 310 P CB 0.191 31.302 31.700 -0.982 0.000 0.931 311 F N -1.196 118.331 119.950 -0.705 0.000 2.684 311 F HA 0.239 4.789 4.527 0.039 0.000 0.298 311 F C 1.943 177.766 175.800 0.040 0.000 1.120 311 F CA -0.593 57.262 58.000 -0.242 0.000 1.332 311 F CB -0.926 37.956 39.000 -0.196 0.000 0.986 311 F HN -0.027 nan 8.300 nan 0.000 0.524 312 H N -0.382 118.873 119.070 0.308 0.000 2.436 312 H HA 0.076 4.650 4.556 0.031 0.000 0.294 312 H C 0.935 176.353 175.328 0.150 0.000 1.048 312 H CA 0.637 56.829 56.048 0.240 0.000 1.353 312 H CB 0.206 30.083 29.762 0.191 0.000 1.414 312 H HN 0.140 nan 8.280 nan 0.000 0.536 313 E N 1.256 121.588 120.200 0.220 0.000 2.383 313 E HA -0.056 4.314 4.350 0.033 0.000 0.264 313 E C 1.249 177.940 176.600 0.151 0.000 1.050 313 E CA -0.005 56.469 56.400 0.123 0.000 0.896 313 E CB 1.315 31.025 29.700 0.018 0.000 0.982 313 E HN 0.447 nan 8.360 nan 0.000 0.424 314 E N 2.100 122.385 120.200 0.141 0.000 2.118 314 E HA -0.172 4.198 4.350 0.033 0.000 0.195 314 E C 0.132 176.918 176.600 0.309 0.000 0.992 314 E CA 1.209 57.737 56.400 0.214 0.000 0.804 314 E CB 0.150 30.002 29.700 0.252 0.000 0.741 314 E HN 0.379 nan 8.360 nan 0.000 0.458 315 F N 0.000 120.003 119.950 0.088 0.000 2.286 315 F HA 0.000 4.549 4.527 0.036 0.000 0.279 315 F CA 0.000 58.043 58.000 0.071 0.000 1.383 315 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574