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 1d3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 c N 0.753 119.336 118.600 -0.029 0.000 2.398 2 c HA 0.737 5.307 4.570 0.001 0.000 0.364 2 c C 1.799 175.913 174.090 0.039 0.000 1.219 2 c CA 0.564 56.896 56.329 0.004 0.000 2.312 2 c CB 0.873 43.398 42.510 0.026 0.000 2.428 2 c HN 1.152 nan 8.230 nan 0.000 0.564 3 T N -2.390 112.195 114.554 0.052 0.000 3.087 3 T HA 0.196 4.547 4.350 0.001 0.000 0.283 3 T C -0.028 174.694 174.700 0.038 0.000 0.956 3 T CA -0.095 62.031 62.100 0.044 0.000 0.894 3 T CB 0.070 68.962 68.868 0.039 0.000 1.160 3 T HN 0.536 nan 8.240 nan 0.000 0.532 4 K N 2.805 123.224 120.400 0.032 0.000 2.244 4 K HA 0.462 4.782 4.320 0.001 0.000 0.260 4 K C -1.079 175.430 176.600 -0.152 0.000 0.951 4 K CA -0.606 55.654 56.287 -0.044 0.000 0.826 4 K CB 1.665 34.143 32.500 -0.037 0.000 1.108 4 K HN 0.090 nan 8.250 nan 0.000 0.433 5 N N 1.929 120.562 118.700 -0.112 0.000 2.645 5 N HA 0.150 4.891 4.740 0.001 0.000 0.233 5 N C -0.915 174.497 175.510 -0.164 0.000 1.058 5 N CA -0.258 52.716 53.050 -0.127 0.000 0.942 5 N CB 0.441 38.894 38.487 -0.057 0.000 1.210 5 N HN 0.601 nan 8.380 nan 0.000 0.512 6 A N 3.975 126.610 122.820 -0.309 0.000 2.477 6 A HA 0.283 4.604 4.320 0.001 0.000 0.246 6 A C 0.269 177.783 177.584 -0.116 0.000 1.078 6 A CA -0.195 51.705 52.037 -0.228 0.000 0.770 6 A CB 0.079 18.890 19.000 -0.315 0.000 1.011 6 A HN 0.613 nan 8.150 nan 0.000 0.494 7 I N 2.176 122.710 120.570 -0.060 0.000 2.315 7 I HA 0.329 4.500 4.170 0.001 0.000 0.291 7 I C 1.042 177.126 176.117 -0.055 0.000 1.006 7 I CA -0.161 61.110 61.300 -0.048 0.000 1.265 7 I CB 0.393 38.379 38.000 -0.023 0.000 1.387 7 I HN 0.743 nan 8.210 nan 0.000 0.475 8 A N 6.337 129.107 122.820 -0.083 0.000 2.425 8 A HA 0.065 4.386 4.320 0.001 0.000 0.242 8 A C 0.566 178.119 177.584 -0.052 0.000 1.077 8 A CA -0.225 51.739 52.037 -0.123 0.000 0.781 8 A CB 0.120 19.018 19.000 -0.171 0.000 1.020 8 A HN 0.800 nan 8.150 nan 0.000 0.494 9 Q N 0.951 120.720 119.800 -0.051 0.000 2.269 9 Q HA 0.047 4.388 4.340 0.001 0.000 0.300 9 Q C -0.312 175.744 176.000 0.095 0.000 1.070 9 Q CA 0.359 56.193 55.803 0.051 0.000 0.957 9 Q CB 0.162 28.952 28.738 0.086 0.000 1.131 9 Q HN 0.727 nan 8.270 nan 0.000 0.377 10 T N 3.582 118.188 114.554 0.086 0.000 2.871 10 T HA 0.168 4.518 4.350 0.001 0.000 0.296 10 T C 0.913 175.678 174.700 0.108 0.000 0.998 10 T CA 0.815 62.967 62.100 0.086 0.000 1.162 10 T CB 0.259 69.167 68.868 0.067 0.000 0.947 10 T HN 0.943 nan 8.240 nan 0.000 0.536 11 G N 3.121 111.987 108.800 0.110 0.000 2.225 11 G HA2 -0.277 3.683 3.960 0.001 0.000 0.267 11 G HA3 -0.277 3.683 3.960 0.001 0.000 0.267 11 G C 0.097 175.075 174.900 0.129 0.000 1.024 11 G CA -0.131 45.030 45.100 0.101 0.000 0.784 11 G HN 0.824 nan 8.290 nan 0.000 0.507 12 F N 1.107 121.073 119.950 0.027 0.000 2.623 12 F HA 0.238 4.766 4.527 0.002 0.000 0.386 12 F C 0.549 176.393 175.800 0.074 0.000 1.068 12 F CA -0.394 57.624 58.000 0.031 0.000 1.265 12 F CB 0.526 39.548 39.000 0.036 0.000 1.026 12 F HN 0.146 nan 8.300 nan 0.000 0.568 13 N N 6.324 124.658 118.700 -0.610 0.000 2.645 13 N HA 0.054 4.794 4.740 0.001 0.000 0.233 13 N C 0.832 175.876 175.510 -0.776 0.000 1.058 13 N CA -0.221 52.532 53.050 -0.496 0.000 0.942 13 N CB 0.546 38.910 38.487 -0.205 0.000 1.210 13 N HN 0.818 nan 8.380 nan 0.000 0.512 14 K N 1.621 121.624 120.400 -0.661 0.000 2.097 14 K HA -0.104 4.217 4.320 0.001 0.000 0.206 14 K C 0.249 176.931 176.600 0.136 0.000 1.049 14 K CA 1.156 57.322 56.287 -0.201 0.000 0.933 14 K CB 0.152 32.788 32.500 0.227 0.000 0.717 14 K HN 0.132 nan 8.250 nan 0.000 0.442 15 D N 1.205 121.636 120.400 0.052 0.000 2.178 15 D HA -0.055 4.585 4.640 0.001 0.000 0.202 15 D C 1.707 178.063 176.300 0.092 0.000 0.974 15 D CA 1.031 55.091 54.000 0.100 0.000 0.841 15 D CB 0.064 40.892 40.800 0.047 0.000 0.953 15 D HN 0.299 nan 8.370 nan 0.000 0.478 16 K N -0.523 119.901 120.400 0.039 0.000 2.057 16 K HA -0.139 4.181 4.320 0.001 0.000 0.206 16 K C 2.093 178.758 176.600 0.108 0.000 1.050 16 K CA 0.652 56.966 56.287 0.044 0.000 0.935 16 K CB -0.175 32.336 32.500 0.020 0.000 0.715 16 K HN 0.202 nan 8.250 nan 0.000 0.439 17 Y N 0.377 120.693 120.300 0.028 0.000 2.184 17 Y HA -0.115 4.436 4.550 0.002 0.000 0.290 17 Y C 0.657 176.573 175.900 0.027 0.000 1.129 17 Y CA 1.239 59.406 58.100 0.113 0.000 1.144 17 Y CB 0.116 38.616 38.460 0.067 0.000 0.995 17 Y HN -0.148 nan 8.280 nan 0.000 0.513 18 F N 2.278 122.409 119.950 0.302 0.000 2.669 18 F HA 0.150 4.678 4.527 0.001 0.000 0.353 18 F C 0.729 176.557 175.800 0.047 0.000 1.192 18 F CA -0.420 57.676 58.000 0.160 0.000 1.317 18 F CB -0.595 38.505 39.000 0.167 0.000 1.652 18 F HN 0.243 nan 8.300 nan 0.000 0.608 19 N N -0.107 118.641 118.700 0.079 0.000 2.203 19 N HA 0.167 4.908 4.740 0.001 0.000 0.207 19 N C 1.401 176.900 175.510 -0.019 0.000 1.130 19 N CA 0.521 53.583 53.050 0.020 0.000 0.861 19 N CB 0.457 38.922 38.487 -0.036 0.000 1.005 19 N HN 0.451 nan 8.380 nan 0.000 0.507 20 G N -0.192 108.603 108.800 -0.009 0.000 2.176 20 G HA2 -0.281 3.680 3.960 0.001 0.000 0.253 20 G HA3 -0.281 3.680 3.960 0.001 0.000 0.253 20 G C -0.351 174.491 174.900 -0.097 0.000 0.979 20 G CA 0.348 45.431 45.100 -0.028 0.000 0.641 20 G HN 0.605 nan 8.290 nan 0.000 0.530 21 D N -0.607 119.682 120.400 -0.185 0.000 2.466 21 D HA 0.612 5.253 4.640 0.001 0.000 0.262 21 D C 0.619 176.701 176.300 -0.364 0.000 1.177 21 D CA -0.359 53.472 54.000 -0.281 0.000 1.035 21 D CB 1.503 42.088 40.800 -0.358 0.000 1.105 21 D HN 0.181 nan 8.370 nan 0.000 0.551 22 V N 1.149 120.799 119.914 -0.440 0.000 2.532 22 V HA 0.385 4.506 4.120 0.001 0.000 0.295 22 V C -0.671 175.002 176.094 -0.702 0.000 1.041 22 V CA -0.511 61.490 62.300 -0.499 0.000 0.926 22 V CB 1.249 32.757 31.823 -0.525 0.000 0.992 22 V HN 0.465 nan 8.190 nan 0.000 0.457 23 W N 3.011 124.025 121.300 -0.475 0.000 2.632 23 W HA 0.649 5.310 4.660 0.002 0.000 0.328 23 W C -0.943 175.286 176.519 -0.484 0.000 1.044 23 W CA -0.510 56.609 57.345 -0.377 0.000 1.225 23 W CB 1.356 30.705 29.460 -0.185 0.000 1.396 23 W HN 0.441 nan 8.180 nan 0.000 0.499 24 Y N 1.615 121.997 120.300 0.138 0.000 2.342 24 Y HA 0.474 5.025 4.550 0.001 0.000 0.334 24 Y C 0.306 176.273 175.900 0.112 0.000 1.067 24 Y CA -1.294 56.793 58.100 -0.022 0.000 1.128 24 Y CB 0.839 39.182 38.460 -0.195 0.000 1.200 24 Y HN -0.029 nan 8.280 nan 0.000 0.464 25 V N 3.012 123.081 119.914 0.259 0.000 2.427 25 V HA 0.045 4.166 4.120 0.001 0.000 0.268 25 V C 0.825 177.094 176.094 0.292 0.000 1.046 25 V CA 0.490 62.945 62.300 0.259 0.000 0.970 25 V CB 0.630 32.580 31.823 0.211 0.000 1.001 25 V HN 1.088 nan 8.190 nan 0.000 0.476 26 T N 0.333 115.060 114.554 0.287 0.000 3.015 26 T HA 0.215 4.566 4.350 0.001 0.000 0.250 26 T C 0.138 175.013 174.700 0.291 0.000 1.057 26 T CA 0.063 62.322 62.100 0.266 0.000 1.066 26 T CB 0.168 69.170 68.868 0.223 0.000 0.959 26 T HN 0.636 nan 8.240 nan 0.000 0.488 27 D N 0.151 120.759 120.400 0.347 0.000 2.837 27 D HA 0.545 5.186 4.640 0.001 0.000 0.220 27 D C -1.540 175.067 176.300 0.510 0.000 1.236 27 D CA -0.832 53.374 54.000 0.342 0.000 0.838 27 D CB 1.594 42.589 40.800 0.324 0.000 1.647 27 D HN 0.474 nan 8.370 nan 0.000 0.486 28 Y N -0.064 120.415 120.300 0.299 0.000 2.588 28 Y HA 0.822 5.372 4.550 0.001 0.000 0.343 28 Y C -2.020 173.742 175.900 -0.231 0.000 1.065 28 Y CA -1.563 56.623 58.100 0.142 0.000 1.038 28 Y CB 1.232 39.724 38.460 0.053 0.000 1.297 28 Y HN 0.362 nan 8.280 nan 0.000 0.467 29 L N 3.185 124.193 121.223 -0.358 0.000 2.446 29 L HA 0.484 4.825 4.340 0.001 0.000 0.268 29 L C -1.686 175.103 176.870 -0.134 0.000 0.975 29 L CA -0.318 54.182 54.840 -0.567 0.000 0.848 29 L CB 1.362 42.652 42.059 -1.283 0.000 1.225 29 L HN 0.837 nan 8.230 nan 0.000 0.410 30 D N 4.276 124.649 120.400 -0.044 0.000 2.280 30 D HA 0.264 4.904 4.640 0.001 0.000 0.236 30 D C 0.699 176.974 176.300 -0.042 0.000 1.082 30 D CA -0.188 53.794 54.000 -0.029 0.000 0.834 30 D CB 1.386 42.188 40.800 0.004 0.000 1.100 30 D HN 0.652 nan 8.370 nan 0.000 0.486 31 L N 2.121 123.327 121.223 -0.028 0.000 2.492 31 L HA 0.109 4.449 4.340 0.001 0.000 0.223 31 L C 0.815 177.672 176.870 -0.021 0.000 1.132 31 L CA 0.615 55.452 54.840 -0.005 0.000 0.850 31 L CB 0.162 42.246 42.059 0.041 0.000 0.966 31 L HN 0.306 nan 8.230 nan 0.000 0.454 32 E N 0.780 120.957 120.200 -0.039 0.000 3.374 32 E HA 0.263 4.614 4.350 0.001 0.000 0.223 32 E C -2.261 174.313 176.600 -0.044 0.000 1.210 32 E CA -2.075 54.301 56.400 -0.040 0.000 0.987 32 E CB 0.726 30.398 29.700 -0.046 0.000 1.322 32 E HN 0.036 nan 8.360 nan 0.000 0.404 33 P HA 0.280 nan 4.420 nan 0.000 0.277 33 P C 0.027 177.310 177.300 -0.029 0.000 1.271 33 P CA -0.237 62.845 63.100 -0.030 0.000 0.795 33 P CB 1.861 33.549 31.700 -0.020 0.000 1.101 34 D N -0.931 119.453 120.400 -0.026 0.000 2.970 34 D HA 0.084 4.724 4.640 0.001 0.000 0.236 34 D C 0.124 176.416 176.300 -0.014 0.000 1.415 34 D CA 0.698 54.685 54.000 -0.022 0.000 1.279 34 D CB -0.129 40.656 40.800 -0.025 0.000 0.932 34 D HN 0.292 nan 8.370 nan 0.000 0.216 35 D N -1.005 119.389 120.400 -0.010 0.000 2.497 35 D HA 0.348 4.989 4.640 0.001 0.000 0.256 35 D C -0.726 175.575 176.300 0.003 0.000 1.273 35 D CA -0.070 53.927 54.000 -0.005 0.000 0.812 35 D CB 2.542 43.338 40.800 -0.006 0.000 1.190 35 D HN 0.023 nan 8.370 nan 0.000 0.524 36 V N 0.055 119.974 119.914 0.009 0.000 3.047 36 V HA 0.183 4.303 4.120 0.001 0.000 0.266 36 V C -2.697 173.417 176.094 0.033 0.000 1.900 36 V CA -1.530 60.775 62.300 0.009 0.000 0.937 36 V CB 1.720 33.547 31.823 0.007 0.000 1.366 36 V HN -0.204 nan 8.190 nan 0.000 0.442 37 P HA 0.217 nan 4.420 nan 0.000 0.254 37 P C -0.094 177.294 177.300 0.146 0.000 1.467 37 P CA 0.309 63.465 63.100 0.093 0.000 1.281 37 P CB -0.287 31.445 31.700 0.055 0.000 1.754 38 K N 0.871 121.354 120.400 0.138 0.000 2.525 38 K HA 0.050 4.371 4.320 0.001 0.000 0.192 38 K C 0.769 177.492 176.600 0.205 0.000 1.029 38 K CA 0.412 56.795 56.287 0.160 0.000 1.029 38 K CB 0.302 32.843 32.500 0.070 0.000 0.814 38 K HN 0.233 nan 8.250 nan 0.000 0.503 39 R N 0.562 121.186 120.500 0.206 0.000 2.435 39 R HA 0.344 4.684 4.340 0.001 0.000 0.308 39 R C -1.765 174.666 176.300 0.218 0.000 0.975 39 R CA -0.613 55.591 56.100 0.174 0.000 0.867 39 R CB 1.114 31.459 30.300 0.075 0.000 1.171 39 R HN -0.006 nan 8.270 nan 0.000 0.470 40 Y N 0.834 121.161 120.300 0.044 0.000 2.521 40 Y HA 0.226 4.777 4.550 0.002 0.000 0.326 40 Y C -1.248 174.638 175.900 -0.023 0.000 1.176 40 Y CA -0.625 57.437 58.100 -0.063 0.000 1.079 40 Y CB 1.430 39.762 38.460 -0.214 0.000 1.341 40 Y HN 0.555 nan 8.280 nan 0.000 0.456 41 c N 3.793 122.183 118.600 -0.350 0.000 2.417 41 c HA 1.013 5.584 4.570 0.001 0.000 0.324 41 c C -0.358 173.710 174.090 -0.036 0.000 1.240 41 c CA -0.391 55.924 56.329 -0.024 0.000 1.632 41 c CB 0.483 42.991 42.510 -0.004 0.000 2.241 41 c HN 0.840 nan 8.230 nan 0.000 0.499 42 A N 1.878 124.804 122.820 0.177 0.000 2.574 42 A HA 1.002 5.322 4.320 0.001 0.000 0.297 42 A C -1.010 176.701 177.584 0.211 0.000 1.062 42 A CA -0.031 52.021 52.037 0.025 0.000 0.686 42 A CB 1.331 20.191 19.000 -0.232 0.000 1.285 42 A HN 1.745 nan 8.150 nan 0.000 0.403 43 A N 0.378 123.305 122.820 0.178 0.000 2.609 43 A HA 0.915 5.236 4.320 0.001 0.000 0.291 43 A C -1.345 176.283 177.584 0.073 0.000 1.096 43 A CA -0.127 51.966 52.037 0.095 0.000 0.684 43 A CB 1.108 20.113 19.000 0.009 0.000 1.282 43 A HN 2.344 nan 8.150 nan 0.000 0.412 44 L N -2.404 118.831 121.223 0.020 0.000 2.469 44 L HA 1.028 5.368 4.340 0.001 0.000 0.256 44 L C -0.334 176.547 176.870 0.019 0.000 1.006 44 L CA -0.699 54.183 54.840 0.069 0.000 0.832 44 L CB 1.707 43.830 42.059 0.106 0.000 1.421 44 L HN 1.390 nan 8.230 nan 0.000 0.410 45 A N 0.969 123.813 122.820 0.039 0.000 2.320 45 A HA 1.016 5.337 4.320 0.001 0.000 0.334 45 A C -0.444 177.182 177.584 0.069 0.000 1.147 45 A CA -0.095 51.945 52.037 0.005 0.000 0.820 45 A CB 1.486 20.477 19.000 -0.015 0.000 1.218 45 A HN 1.575 nan 8.150 nan 0.000 0.482 46 A N 0.546 123.404 122.820 0.062 0.000 2.408 46 A HA 0.887 5.207 4.320 0.001 0.000 0.295 46 A C -0.152 177.573 177.584 0.237 0.000 1.040 46 A CA 0.117 52.265 52.037 0.184 0.000 0.707 46 A CB 1.347 20.389 19.000 0.070 0.000 1.235 46 A HN 2.407 nan 8.150 nan 0.000 0.418 47 G N -0.083 108.915 108.800 0.331 0.000 2.523 47 G HA2 0.554 4.515 3.960 0.001 0.000 0.291 47 G HA3 0.554 4.515 3.960 0.001 0.000 0.291 47 G C -0.994 173.979 174.900 0.123 0.000 1.450 47 G CA -0.370 44.861 45.100 0.220 0.000 0.790 47 G HN 0.729 nan 8.290 nan 0.000 0.496 48 T N 0.759 115.355 114.554 0.070 0.000 2.771 48 T HA 0.633 4.984 4.350 0.001 0.000 0.291 48 T C 0.213 174.920 174.700 0.012 0.000 0.954 48 T CA 0.385 62.489 62.100 0.007 0.000 1.045 48 T CB 1.332 70.198 68.868 -0.003 0.000 0.917 48 T HN 1.232 nan 8.240 nan 0.000 0.484 49 A N 2.581 125.403 122.820 0.002 0.000 2.310 49 A HA 0.623 4.943 4.320 0.001 0.000 0.304 49 A C 0.676 178.259 177.584 -0.002 0.000 1.231 49 A CA -0.752 51.287 52.037 0.004 0.000 0.799 49 A CB 0.418 19.423 19.000 0.009 0.000 1.162 49 A HN 0.822 nan 8.150 nan 0.000 0.486 50 S N 1.422 117.121 115.700 -0.001 0.000 3.550 50 S HA -0.130 4.340 4.470 0.001 0.000 0.372 50 S C 1.452 176.048 174.600 -0.006 0.000 0.966 50 S CA 1.821 60.019 58.200 -0.003 0.000 1.229 50 S CB -1.443 61.756 63.200 -0.001 0.000 0.917 50 S HN 2.761 nan 8.310 nan 0.000 0.496 51 G N -0.390 108.405 108.800 -0.008 0.000 2.184 51 G HA2 -0.319 3.641 3.960 0.001 0.000 0.264 51 G HA3 -0.319 3.641 3.960 0.001 0.000 0.264 51 G C -0.158 174.729 174.900 -0.022 0.000 0.975 51 G CA 0.717 45.810 45.100 -0.012 0.000 0.642 51 G HN 0.577 nan 8.290 nan 0.000 0.536 52 K N -0.076 120.309 120.400 -0.024 0.000 2.182 52 K HA 0.613 4.934 4.320 0.001 0.000 0.262 52 K C -0.224 176.338 176.600 -0.063 0.000 0.957 52 K CA -1.177 55.088 56.287 -0.037 0.000 0.842 52 K CB 2.337 34.824 32.500 -0.022 0.000 1.099 52 K HN 0.175 nan 8.250 nan 0.000 0.438 53 L N 3.455 124.610 121.223 -0.113 0.000 2.361 53 L HA 0.172 4.513 4.340 0.001 0.000 0.278 53 L C -0.477 176.301 176.870 -0.154 0.000 1.113 53 L CA 0.654 55.363 54.840 -0.219 0.000 0.849 53 L CB 0.179 42.017 42.059 -0.369 0.000 1.155 53 L HN 0.322 nan 8.230 nan 0.000 0.452 54 K N 4.690 125.043 120.400 -0.079 0.000 2.435 54 K HA 0.566 4.887 4.320 0.001 0.000 0.251 54 K C -1.134 175.525 176.600 0.098 0.000 0.954 54 K CA -0.669 55.627 56.287 0.014 0.000 0.820 54 K CB 2.223 34.746 32.500 0.038 0.000 1.292 54 K HN 0.552 nan 8.250 nan 0.000 0.436 55 E N 0.449 120.715 120.200 0.109 0.000 2.317 55 E HA 0.624 4.975 4.350 0.001 0.000 0.270 55 E C -1.280 175.415 176.600 0.157 0.000 0.885 55 E CA -1.023 55.461 56.400 0.140 0.000 0.760 55 E CB 2.467 32.237 29.700 0.118 0.000 1.227 55 E HN 0.615 nan 8.360 nan 0.000 0.434 56 A N 3.435 126.345 122.820 0.150 0.000 2.331 56 A HA 0.677 4.997 4.320 0.001 0.000 0.320 56 A C -0.914 176.792 177.584 0.203 0.000 1.138 56 A CA -0.569 51.578 52.037 0.183 0.000 0.790 56 A CB 0.477 19.572 19.000 0.157 0.000 1.206 56 A HN 0.502 nan 8.150 nan 0.000 0.470 57 L N 1.567 122.942 121.223 0.254 0.000 2.333 57 L HA 0.614 4.955 4.340 0.001 0.000 0.269 57 L C -0.947 176.096 176.870 0.289 0.000 1.010 57 L CA -0.882 54.092 54.840 0.223 0.000 0.818 57 L CB 1.836 44.007 42.059 0.186 0.000 1.306 57 L HN 0.774 nan 8.230 nan 0.000 0.430 58 Y N 0.844 121.136 120.300 -0.014 0.000 2.406 58 Y HA 0.535 5.086 4.550 0.001 0.000 0.340 58 Y C -1.176 174.546 175.900 -0.297 0.000 0.975 58 Y CA -0.713 57.238 58.100 -0.247 0.000 1.056 58 Y CB 1.344 39.672 38.460 -0.219 0.000 1.210 58 Y HN 0.513 nan 8.280 nan 0.000 0.448 59 H N 4.886 123.267 119.070 -1.148 0.000 2.538 59 H HA 0.484 5.040 4.556 0.001 0.000 0.353 59 H C -1.923 172.590 175.328 -1.359 0.000 1.109 59 H CA -0.742 54.631 56.048 -1.126 0.000 1.192 59 H CB 1.727 30.695 29.762 -1.324 0.000 1.555 59 H HN 0.617 nan 8.280 nan 0.000 0.518 60 Y N 1.836 121.438 120.300 -1.164 0.000 2.361 60 Y HA 0.213 4.763 4.550 0.001 0.000 0.328 60 Y C -1.381 173.922 175.900 -0.995 0.000 1.044 60 Y CA -1.047 56.504 58.100 -0.916 0.000 1.085 60 Y CB 1.484 39.513 38.460 -0.718 0.000 1.194 60 Y HN 0.637 nan 8.280 nan 0.000 0.438 61 D N 8.405 128.098 120.400 -1.177 0.000 2.347 61 D HA 0.259 4.899 4.640 0.001 0.000 0.235 61 D C -1.958 173.745 176.300 -0.997 0.000 1.149 61 D CA -2.318 51.115 54.000 -0.944 0.000 0.850 61 D CB 2.084 42.625 40.800 -0.431 0.000 1.061 61 D HN 0.365 nan 8.370 nan 0.000 0.487 62 P HA -0.072 nan 4.420 nan 0.000 0.230 62 P C 0.787 177.936 177.300 -0.252 0.000 1.158 62 P CA 0.658 63.511 63.100 -0.411 0.000 0.769 62 P CB 0.699 32.337 31.700 -0.103 0.000 0.807 63 K N -0.392 119.872 120.400 -0.227 0.000 2.190 63 K HA 0.040 4.361 4.320 0.001 0.000 0.202 63 K C 2.085 178.607 176.600 -0.129 0.000 1.045 63 K CA 1.766 57.980 56.287 -0.123 0.000 0.976 63 K CB -0.559 31.899 32.500 -0.071 0.000 0.849 63 K HN 0.210 nan 8.250 nan 0.000 0.468 64 T N -1.639 112.816 114.554 -0.166 0.000 3.054 64 T HA -0.003 4.347 4.350 0.001 0.000 0.259 64 T C 0.791 175.403 174.700 -0.147 0.000 1.092 64 T CA 0.439 62.465 62.100 -0.123 0.000 1.121 64 T CB 0.197 69.011 68.868 -0.090 0.000 0.912 64 T HN 0.084 nan 8.240 nan 0.000 0.489 65 Q N 0.110 119.729 119.800 -0.302 0.000 2.342 65 Q HA -0.145 4.195 4.340 0.001 0.000 0.196 65 Q C -0.253 175.636 176.000 -0.185 0.000 0.629 65 Q CA 0.955 56.584 55.803 -0.291 0.000 1.365 65 Q CB -2.282 26.450 28.738 -0.011 0.000 1.406 65 Q HN 0.723 nan 8.270 nan 0.000 0.840 66 D N 0.245 120.542 120.400 -0.171 0.000 2.581 66 D HA 0.111 4.751 4.640 0.001 0.000 0.238 66 D C -0.737 175.529 176.300 -0.056 0.000 1.145 66 D CA 1.227 55.206 54.000 -0.034 0.000 0.866 66 D CB 0.475 41.294 40.800 0.031 0.000 1.151 66 D HN 0.120 nan 8.370 nan 0.000 0.500 67 T N 4.421 119.038 114.554 0.105 0.000 2.921 67 T HA 0.622 4.973 4.350 0.001 0.000 0.297 67 T C -0.855 173.945 174.700 0.166 0.000 1.013 67 T CA -0.671 61.460 62.100 0.051 0.000 0.990 67 T CB 0.513 69.506 68.868 0.208 0.000 1.023 67 T HN 0.321 nan 8.240 nan 0.000 0.447 68 F N 0.247 120.139 119.950 -0.096 0.000 2.665 68 F HA 0.742 5.269 4.527 0.001 0.000 0.308 68 F C -2.058 173.714 175.800 -0.047 0.000 1.112 68 F CA -1.666 56.335 58.000 0.002 0.000 0.972 68 F CB 0.847 39.846 39.000 -0.002 0.000 1.295 68 F HN 0.425 nan 8.300 nan 0.000 0.440 69 Y N 0.440 120.940 120.300 0.334 0.000 2.446 69 Y HA 0.650 5.201 4.550 0.001 0.000 0.338 69 Y C -0.812 175.267 175.900 0.298 0.000 1.055 69 Y CA -0.515 57.762 58.100 0.295 0.000 1.101 69 Y CB 2.147 40.756 38.460 0.248 0.000 1.221 69 Y HN 0.654 nan 8.280 nan 0.000 0.460 70 D N 0.414 121.077 120.400 0.437 0.000 2.645 70 D HA 0.662 5.303 4.640 0.001 0.000 0.228 70 D C -1.507 174.984 176.300 0.317 0.000 1.148 70 D CA -0.480 53.737 54.000 0.362 0.000 0.860 70 D CB 2.495 43.490 40.800 0.326 0.000 1.548 70 D HN 0.140 nan 8.370 nan 0.000 0.460 71 V N 1.080 121.165 119.914 0.284 0.000 2.680 71 V HA 0.757 4.877 4.120 0.001 0.000 0.309 71 V C -0.607 175.633 176.094 0.243 0.000 1.052 71 V CA -0.501 61.935 62.300 0.228 0.000 0.908 71 V CB 1.954 33.873 31.823 0.160 0.000 1.001 71 V HN 0.646 nan 8.190 nan 0.000 0.431 72 S N 2.189 118.015 115.700 0.210 0.000 2.549 72 S HA 0.481 4.951 4.470 0.001 0.000 0.280 72 S C -0.846 173.803 174.600 0.082 0.000 1.109 72 S CA -0.752 57.549 58.200 0.169 0.000 0.905 72 S CB 2.114 65.428 63.200 0.191 0.000 1.081 72 S HN 0.804 nan 8.310 nan 0.000 0.477 73 E N 1.679 121.904 120.200 0.041 0.000 2.130 73 E HA 0.348 4.698 4.350 0.001 0.000 0.284 73 E C -1.243 175.344 176.600 -0.022 0.000 1.018 73 E CA -0.594 55.806 56.400 0.000 0.000 0.817 73 E CB 0.413 30.111 29.700 -0.003 0.000 1.078 73 E HN 0.300 nan 8.360 nan 0.000 0.396 74 L N 4.443 125.631 121.223 -0.057 0.000 2.331 74 L HA 0.139 4.480 4.340 0.001 0.000 0.278 74 L C 0.149 177.024 176.870 0.008 0.000 1.106 74 L CA 0.205 55.016 54.840 -0.048 0.000 0.824 74 L CB 1.198 43.161 42.059 -0.161 0.000 1.142 74 L HN 0.490 nan 8.230 nan 0.000 0.443 75 Q N 2.517 122.359 119.800 0.070 0.000 2.256 75 Q HA 0.451 4.792 4.340 0.001 0.000 0.257 75 Q C -0.851 175.256 176.000 0.178 0.000 0.936 75 Q CA -0.848 55.002 55.803 0.078 0.000 0.903 75 Q CB 2.417 31.165 28.738 0.016 0.000 1.263 75 Q HN 0.301 nan 8.270 nan 0.000 0.440 76 V N 3.246 123.252 119.914 0.152 0.000 2.488 76 V HA 0.010 4.131 4.120 0.001 0.000 0.277 76 V C 1.035 177.111 176.094 -0.029 0.000 1.046 76 V CA 0.056 62.411 62.300 0.092 0.000 0.986 76 V CB 0.886 32.770 31.823 0.102 0.000 0.989 76 V HN 0.719 nan 8.190 nan 0.000 0.475 77 E N 2.475 122.600 120.200 -0.125 0.000 2.201 77 E HA 0.148 4.498 4.350 0.001 0.000 0.193 77 E C 0.678 177.217 176.600 -0.103 0.000 0.957 77 E CA 0.790 57.131 56.400 -0.098 0.000 0.858 77 E CB 0.703 30.349 29.700 -0.091 0.000 0.816 77 E HN 0.844 nan 8.360 nan 0.000 0.475 78 S N -0.690 114.910 115.700 -0.166 0.000 2.643 78 S HA 0.295 4.766 4.470 0.001 0.000 0.266 78 S C -1.071 173.434 174.600 -0.159 0.000 1.130 78 S CA -1.008 57.120 58.200 -0.119 0.000 0.817 78 S CB 0.881 64.028 63.200 -0.088 0.000 1.107 78 S HN 0.016 nan 8.310 nan 0.000 0.471 79 L N 2.230 123.428 121.223 -0.041 0.000 2.534 79 L HA 0.543 4.884 4.340 0.001 0.000 0.271 79 L C 1.431 178.282 176.870 -0.032 0.000 1.178 79 L CA 2.320 57.197 54.840 0.060 0.000 0.907 79 L CB -0.342 41.813 42.059 0.161 0.000 1.164 79 L HN 1.747 nan 8.230 nan 0.000 0.482 80 G N 3.166 111.932 108.800 -0.058 0.000 2.159 80 G HA2 -0.275 3.685 3.960 0.001 0.000 0.256 80 G HA3 -0.275 3.685 3.960 0.001 0.000 0.256 80 G C 0.357 174.986 174.900 -0.452 0.000 0.977 80 G CA 0.385 45.220 45.100 -0.441 0.000 0.652 80 G HN 0.579 nan 8.290 nan 0.000 0.531 81 K N -0.275 119.692 120.400 -0.721 0.000 2.545 81 K HA 0.611 4.932 4.320 0.001 0.000 0.252 81 K C -1.262 174.877 176.600 -0.769 0.000 0.948 81 K CA -0.650 55.331 56.287 -0.510 0.000 0.827 81 K CB 1.511 33.858 32.500 -0.254 0.000 1.128 81 K HN 0.191 nan 8.250 nan 0.000 0.429 82 Y N -0.232 120.162 120.300 0.156 0.000 2.545 82 Y HA 0.391 4.942 4.550 0.002 0.000 0.348 82 Y C 0.142 176.115 175.900 0.121 0.000 1.002 82 Y CA -0.969 57.213 58.100 0.136 0.000 1.039 82 Y CB 2.400 40.968 38.460 0.180 0.000 1.271 82 Y HN 0.303 nan 8.280 nan 0.000 0.467 83 T N 2.014 116.682 114.554 0.190 0.000 2.779 83 T HA 0.738 5.088 4.350 0.001 0.000 0.280 83 T C -0.749 173.960 174.700 0.014 0.000 0.987 83 T CA -0.703 61.459 62.100 0.103 0.000 0.966 83 T CB 0.890 69.762 68.868 0.006 0.000 0.933 83 T HN 0.721 nan 8.240 nan 0.000 0.442 84 A N 3.915 126.662 122.820 -0.121 0.000 2.310 84 A HA 0.607 4.927 4.320 0.001 0.000 0.304 84 A C -0.195 177.357 177.584 -0.053 0.000 1.231 84 A CA -0.922 50.966 52.037 -0.248 0.000 0.799 84 A CB 0.172 18.685 19.000 -0.812 0.000 1.162 84 A HN 0.854 nan 8.150 nan 0.000 0.486 85 N N 1.757 120.472 118.700 0.025 0.000 2.430 85 N HA 0.517 5.258 4.740 0.001 0.000 0.265 85 N C -0.530 175.044 175.510 0.106 0.000 1.100 85 N CA 0.012 53.089 53.050 0.045 0.000 0.961 85 N CB 0.636 39.105 38.487 -0.029 0.000 1.075 85 N HN 0.634 nan 8.380 nan 0.000 0.478 86 F N 0.153 120.193 119.950 0.151 0.000 2.432 86 F HA 0.606 5.133 4.527 0.000 0.000 0.329 86 F C -0.069 175.814 175.800 0.138 0.000 1.076 86 F CA -1.279 56.831 58.000 0.184 0.000 1.018 86 F CB 0.990 40.167 39.000 0.295 0.000 1.201 86 F HN 0.225 nan 8.300 nan 0.000 0.489 87 K N 1.844 122.439 120.400 0.326 0.000 2.378 87 K HA 0.431 4.752 4.320 0.001 0.000 0.252 87 K C -1.373 175.407 176.600 0.300 0.000 0.931 87 K CA -1.054 55.370 56.287 0.229 0.000 0.794 87 K CB 2.455 35.032 32.500 0.128 0.000 1.181 87 K HN 0.794 nan 8.250 nan 0.000 0.425 88 K N 2.650 123.213 120.400 0.272 0.000 2.322 88 K HA 0.203 4.524 4.320 0.001 0.000 0.283 88 K C -0.369 176.356 176.600 0.208 0.000 1.042 88 K CA -0.607 55.836 56.287 0.259 0.000 0.958 88 K CB 0.881 33.499 32.500 0.196 0.000 0.984 88 K HN 0.627 nan 8.250 nan 0.000 0.473 89 V N 0.256 120.315 119.914 0.242 0.000 3.102 89 V HA 0.452 4.573 4.120 0.001 0.000 0.312 89 V C -0.680 175.544 176.094 0.217 0.000 1.135 89 V CA -1.114 61.298 62.300 0.187 0.000 1.022 89 V CB 1.608 33.521 31.823 0.149 0.000 1.056 89 V HN 0.947 nan 8.190 nan 0.000 0.436 90 D N 1.090 121.572 120.400 0.137 0.000 2.414 90 D HA 0.176 4.817 4.640 0.001 0.000 0.259 90 D C 1.046 177.318 176.300 -0.047 0.000 1.269 90 D CA -0.016 54.057 54.000 0.121 0.000 1.028 90 D CB 0.596 41.445 40.800 0.081 0.000 1.093 90 D HN 0.835 nan 8.370 nan 0.000 0.545 91 K N -0.605 119.682 120.400 -0.188 0.000 2.280 91 K HA -0.122 4.199 4.320 0.001 0.000 0.202 91 K C 0.598 176.991 176.600 -0.344 0.000 1.047 91 K CA 1.252 57.175 56.287 -0.607 0.000 0.942 91 K CB -0.551 31.694 32.500 -0.425 0.000 0.739 91 K HN 0.383 nan 8.250 nan 0.000 0.457 92 N N 0.094 118.699 118.700 -0.159 0.000 2.280 92 N HA 0.105 4.846 4.740 0.001 0.000 0.192 92 N C 0.295 175.771 175.510 -0.056 0.000 1.109 92 N CA 0.169 53.163 53.050 -0.093 0.000 0.855 92 N CB 0.988 39.445 38.487 -0.051 0.000 0.974 92 N HN 0.453 nan 8.380 nan 0.000 0.482 93 G N 0.862 109.634 108.800 -0.047 0.000 2.159 93 G HA2 -0.258 3.703 3.960 0.001 0.000 0.256 93 G HA3 -0.258 3.703 3.960 0.001 0.000 0.256 93 G C -0.445 174.470 174.900 0.025 0.000 0.977 93 G CA -0.460 44.641 45.100 0.002 0.000 0.652 93 G HN 0.305 nan 8.290 nan 0.000 0.531 94 N N 0.427 119.141 118.700 0.024 0.000 2.497 94 N HA 0.341 5.082 4.740 0.001 0.000 0.271 94 N C 0.525 176.068 175.510 0.056 0.000 1.142 94 N CA -0.060 53.010 53.050 0.035 0.000 0.965 94 N CB 1.892 40.396 38.487 0.029 0.000 1.077 94 N HN 0.091 nan 8.380 nan 0.000 0.462 95 V N 3.078 123.024 119.914 0.054 0.000 2.572 95 V HA 0.019 4.139 4.120 0.001 0.000 0.291 95 V C 1.470 177.603 176.094 0.065 0.000 1.039 95 V CA 0.302 62.642 62.300 0.066 0.000 1.055 95 V CB 0.809 32.664 31.823 0.054 0.000 0.969 95 V HN 0.656 nan 8.190 nan 0.000 0.482 96 K N 3.093 123.542 120.400 0.082 0.000 2.287 96 K HA 0.306 4.627 4.320 0.001 0.000 0.199 96 K C -0.421 176.217 176.600 0.062 0.000 1.061 96 K CA 0.483 56.815 56.287 0.075 0.000 0.976 96 K CB 0.899 33.456 32.500 0.096 0.000 0.898 96 K HN 0.480 nan 8.250 nan 0.000 0.492 97 V N 1.590 121.547 119.914 0.073 0.000 2.567 97 V HA 0.356 4.476 4.120 0.001 0.000 0.298 97 V C -0.641 175.484 176.094 0.053 0.000 1.047 97 V CA -1.228 61.105 62.300 0.055 0.000 0.880 97 V CB 1.367 33.224 31.823 0.058 0.000 1.009 97 V HN 0.233 nan 8.190 nan 0.000 0.429 98 A N 4.158 126.993 122.820 0.025 0.000 2.386 98 A HA 0.621 4.941 4.320 0.001 0.000 0.246 98 A C 0.308 177.879 177.584 -0.021 0.000 1.089 98 A CA -0.187 51.857 52.037 0.012 0.000 0.790 98 A CB 0.436 19.438 19.000 0.003 0.000 1.042 98 A HN 0.828 nan 8.150 nan 0.000 0.497 99 V N 1.447 121.345 119.914 -0.026 0.000 2.694 99 V HA 0.363 4.483 4.120 0.001 0.000 0.306 99 V C 0.916 176.960 176.094 -0.083 0.000 1.054 99 V CA 1.168 63.422 62.300 -0.076 0.000 1.161 99 V CB 0.319 32.114 31.823 -0.046 0.000 0.916 99 V HN 1.181 nan 8.190 nan 0.000 0.490 100 T N 1.994 116.472 114.554 -0.126 0.000 2.923 100 T HA 0.739 5.090 4.350 0.001 0.000 0.311 100 T C -0.473 174.174 174.700 -0.089 0.000 1.183 100 T CA -0.310 61.736 62.100 -0.089 0.000 1.020 100 T CB 1.675 70.499 68.868 -0.073 0.000 1.165 100 T HN 1.062 nan 8.240 nan 0.000 0.482 101 A N 0.800 123.588 122.820 -0.053 0.000 2.477 101 A HA 0.632 4.953 4.320 0.001 0.000 0.246 101 A C 1.558 179.146 177.584 0.007 0.000 1.078 101 A CA 0.501 52.519 52.037 -0.031 0.000 0.770 101 A CB -1.033 17.945 19.000 -0.038 0.000 1.011 101 A HN 2.492 nan 8.150 nan 0.000 0.494 102 G N 1.812 110.663 108.800 0.085 0.000 2.218 102 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 102 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 102 G C -0.063 174.920 174.900 0.138 0.000 0.994 102 G CA 0.109 45.297 45.100 0.147 0.000 0.637 102 G HN 0.771 nan 8.290 nan 0.000 0.505 103 N N 0.822 119.529 118.700 0.011 0.000 2.707 103 N HA 0.630 5.371 4.740 0.001 0.000 0.235 103 N C -0.692 174.681 175.510 -0.228 0.000 1.028 103 N CA -0.230 52.670 53.050 -0.251 0.000 0.906 103 N CB 0.576 38.608 38.487 -0.758 0.000 1.131 103 N HN 0.731 nan 8.380 nan 0.000 0.509 104 Y N -0.179 120.234 120.300 0.189 0.000 2.609 104 Y HA 0.663 5.213 4.550 0.000 0.000 0.336 104 Y C -1.632 174.628 175.900 0.600 0.000 1.129 104 Y CA -1.648 56.643 58.100 0.318 0.000 1.040 104 Y CB 0.734 39.232 38.460 0.064 0.000 1.310 104 Y HN 0.258 nan 8.280 nan 0.000 0.460 105 Y N -0.471 120.128 120.300 0.498 0.000 2.499 105 Y HA 0.811 5.361 4.550 0.001 0.000 0.347 105 Y C -0.331 175.837 175.900 0.446 0.000 0.987 105 Y CA -1.032 57.264 58.100 0.328 0.000 1.044 105 Y CB 1.439 40.029 38.460 0.217 0.000 1.245 105 Y HN 0.873 nan 8.280 nan 0.000 0.461 106 T N -0.019 114.835 114.554 0.499 0.000 2.918 106 T HA 0.606 4.957 4.350 0.001 0.000 0.283 106 T C -1.266 173.765 174.700 0.552 0.000 1.001 106 T CA -0.391 61.967 62.100 0.431 0.000 1.041 106 T CB 1.236 70.320 68.868 0.360 0.000 1.028 106 T HN 0.695 nan 8.240 nan 0.000 0.511 107 F N 0.937 121.079 119.950 0.320 0.000 2.617 107 F HA 0.483 5.010 4.527 0.001 0.000 0.325 107 F C -0.854 175.087 175.800 0.235 0.000 1.179 107 F CA -0.354 57.845 58.000 0.332 0.000 0.965 107 F CB 1.932 41.204 39.000 0.454 0.000 1.232 107 F HN 0.768 nan 8.300 nan 0.000 0.461 108 T N 5.575 120.026 114.554 -0.172 0.000 2.812 108 T HA 0.429 4.780 4.350 0.001 0.000 0.282 108 T C -0.929 173.530 174.700 -0.401 0.000 0.990 108 T CA -0.566 61.424 62.100 -0.184 0.000 0.960 108 T CB 1.669 70.481 68.868 -0.093 0.000 0.948 108 T HN 0.260 nan 8.240 nan 0.000 0.438 109 V N 5.618 125.250 119.914 -0.471 0.000 2.339 109 V HA 0.161 4.282 4.120 0.001 0.000 0.261 109 V C 1.172 177.039 176.094 -0.379 0.000 1.058 109 V CA -0.101 61.849 62.300 -0.584 0.000 0.897 109 V CB 0.243 31.463 31.823 -1.004 0.000 1.052 109 V HN 0.963 nan 8.190 nan 0.000 0.480 110 M N 3.811 123.303 119.600 -0.180 0.000 2.288 110 M HA 0.104 4.584 4.480 0.001 0.000 0.266 110 M C 0.258 176.597 176.300 0.065 0.000 1.072 110 M CA 1.567 56.846 55.300 -0.036 0.000 1.132 110 M CB 0.202 32.834 32.600 0.055 0.000 1.386 110 M HN 0.642 nan 8.290 nan 0.000 0.432 111 Y N -0.517 119.741 120.300 -0.070 0.000 2.521 111 Y HA 0.614 5.165 4.550 0.001 0.000 0.332 111 Y C -1.919 173.987 175.900 0.010 0.000 1.121 111 Y CA -1.390 56.704 58.100 -0.010 0.000 1.037 111 Y CB 1.259 39.710 38.460 -0.014 0.000 1.330 111 Y HN -0.080 nan 8.280 nan 0.000 0.452 112 A N 4.303 126.573 122.820 -0.917 0.000 2.589 112 A HA 0.697 5.018 4.320 0.001 0.000 0.296 112 A C -1.826 175.384 177.584 -0.623 0.000 1.062 112 A CA -0.144 51.559 52.037 -0.558 0.000 0.686 112 A CB 1.492 20.507 19.000 0.026 0.000 1.282 112 A HN 0.875 nan 8.150 nan 0.000 0.404 113 D N -0.738 119.547 120.400 -0.192 0.000 2.958 113 D HA 0.344 4.984 4.640 0.001 0.000 0.306 113 D C -0.205 176.207 176.300 0.186 0.000 1.226 113 D CA -0.175 53.829 54.000 0.006 0.000 1.032 113 D CB 0.067 40.912 40.800 0.074 0.000 1.400 113 D HN 0.208 nan 8.370 nan 0.000 0.587 114 D N -0.742 119.738 120.400 0.134 0.000 2.269 114 D HA -0.023 4.617 4.640 0.001 0.000 0.208 114 D C 0.815 177.174 176.300 0.098 0.000 0.963 114 D CA 0.972 55.033 54.000 0.100 0.000 0.864 114 D CB 0.205 41.028 40.800 0.039 0.000 0.936 114 D HN 0.221 nan 8.370 nan 0.000 0.505 115 S N -0.599 115.209 115.700 0.180 0.000 2.559 115 S HA 0.073 4.543 4.470 0.001 0.000 0.226 115 S C 0.658 175.496 174.600 0.397 0.000 1.030 115 S CA -0.382 57.921 58.200 0.171 0.000 0.956 115 S CB 0.942 64.212 63.200 0.116 0.000 0.900 115 S HN 0.251 nan 8.310 nan 0.000 0.510 116 S N 0.460 116.470 115.700 0.517 0.000 2.579 116 S HA 0.921 5.392 4.470 0.001 0.000 0.272 116 S C -0.962 173.810 174.600 0.287 0.000 1.141 116 S CA -0.607 57.871 58.200 0.462 0.000 0.843 116 S CB 2.034 65.421 63.200 0.312 0.000 1.122 116 S HN 0.409 nan 8.310 nan 0.000 0.468 117 A N 0.429 123.313 122.820 0.106 0.000 2.610 117 A HA 0.813 5.133 4.320 0.001 0.000 0.291 117 A C -2.063 175.559 177.584 0.062 0.000 1.086 117 A CA -0.713 51.311 52.037 -0.022 0.000 0.677 117 A CB 1.488 20.220 19.000 -0.446 0.000 1.278 117 A HN 1.481 nan 8.150 nan 0.000 0.414 118 L N 1.724 123.001 121.223 0.090 0.000 2.349 118 L HA 0.829 5.169 4.340 0.001 0.000 0.278 118 L C -0.919 175.951 176.870 -0.000 0.000 0.996 118 L CA -0.466 54.428 54.840 0.090 0.000 0.825 118 L CB 1.135 43.271 42.059 0.128 0.000 1.243 118 L HN 0.792 nan 8.230 nan 0.000 0.412 119 I N 1.304 121.861 120.570 -0.021 0.000 2.846 119 I HA 0.600 4.770 4.170 0.001 0.000 0.307 119 I C -0.880 175.217 176.117 -0.034 0.000 1.053 119 I CA -0.354 60.824 61.300 -0.203 0.000 1.050 119 I CB 1.817 39.498 38.000 -0.531 0.000 1.239 119 I HN 0.656 nan 8.210 nan 0.000 0.439 120 H N 2.017 120.935 119.070 -0.253 0.000 2.495 120 H HA 0.634 5.191 4.556 0.001 0.000 0.348 120 H C -1.538 173.607 175.328 -0.305 0.000 1.113 120 H CA -0.341 55.515 56.048 -0.320 0.000 1.195 120 H CB 1.931 31.513 29.762 -0.300 0.000 1.521 120 H HN 0.873 nan 8.280 nan 0.000 0.509 121 T N 3.520 117.586 114.554 -0.813 0.000 2.900 121 T HA 0.364 4.715 4.350 0.001 0.000 0.295 121 T C -1.389 172.962 174.700 -0.583 0.000 1.044 121 T CA -0.508 61.347 62.100 -0.407 0.000 0.995 121 T CB 0.502 69.296 68.868 -0.123 0.000 1.072 121 T HN 0.677 nan 8.240 nan 0.000 0.473 122 c N 6.575 125.086 118.600 -0.149 0.000 2.344 122 c HA 0.763 5.333 4.570 0.001 0.000 0.326 122 c C -0.526 173.535 174.090 -0.049 0.000 1.201 122 c CA -0.921 55.335 56.329 -0.122 0.000 1.410 122 c CB -0.861 41.683 42.510 0.058 0.000 2.070 122 c HN 0.916 nan 8.230 nan 0.000 0.445 123 L N 7.403 128.522 121.223 -0.172 0.000 2.305 123 L HA 0.552 4.892 4.340 0.001 0.000 0.281 123 L C -0.243 176.411 176.870 -0.360 0.000 1.085 123 L CA 0.636 55.397 54.840 -0.131 0.000 0.813 123 L CB 0.388 42.357 42.059 -0.149 0.000 1.157 123 L HN 0.663 nan 8.230 nan 0.000 0.436 124 H N 5.474 124.430 119.070 -0.191 0.000 2.539 124 H HA 0.369 4.925 4.556 0.000 0.000 0.332 124 H C -0.910 174.408 175.328 -0.016 0.000 1.031 124 H CA -0.732 55.178 56.048 -0.231 0.000 1.206 124 H CB 1.693 31.079 29.762 -0.627 0.000 1.446 124 H HN 0.495 nan 8.280 nan 0.000 0.496 125 K N 2.778 123.242 120.400 0.107 0.000 2.690 125 K HA 0.293 4.614 4.320 0.001 0.000 0.243 125 K C 0.696 177.342 176.600 0.077 0.000 0.982 125 K CA 0.022 56.405 56.287 0.159 0.000 0.955 125 K CB 0.985 33.594 32.500 0.181 0.000 1.185 125 K HN 0.891 nan 8.250 nan 0.000 0.467 126 G N 3.944 112.786 108.800 0.070 0.000 2.702 126 G HA2 -0.437 3.523 3.960 0.001 0.000 0.342 126 G HA3 -0.437 3.523 3.960 0.001 0.000 0.342 126 G C 0.774 175.698 174.900 0.040 0.000 1.258 126 G CA 0.781 45.907 45.100 0.045 0.000 0.990 126 G HN 0.670 nan 8.290 nan 0.000 0.548 127 N N 1.254 119.967 118.700 0.022 0.000 2.512 127 N HA 0.029 4.770 4.740 0.001 0.000 0.183 127 N C 1.016 176.527 175.510 0.003 0.000 1.073 127 N CA 0.671 53.728 53.050 0.012 0.000 0.911 127 N CB -0.062 38.427 38.487 0.003 0.000 0.964 127 N HN 0.392 nan 8.380 nan 0.000 0.447 128 K N 1.169 121.566 120.400 -0.004 0.000 2.258 128 K HA 0.012 4.333 4.320 0.001 0.000 0.264 128 K C -0.673 175.908 176.600 -0.032 0.000 1.007 128 K CA -0.148 56.123 56.287 -0.026 0.000 0.941 128 K CB 0.638 33.114 32.500 -0.041 0.000 0.966 128 K HN -0.011 nan 8.250 nan 0.000 0.480 129 D N 2.766 123.140 120.400 -0.043 0.000 2.427 129 D HA 0.258 4.899 4.640 0.001 0.000 0.226 129 D C -1.125 175.127 176.300 -0.080 0.000 1.076 129 D CA -0.484 53.485 54.000 -0.052 0.000 0.849 129 D CB 0.378 41.157 40.800 -0.034 0.000 1.052 129 D HN 0.014 nan 8.370 nan 0.000 0.515 130 L N 2.591 123.742 121.223 -0.120 0.000 2.323 130 L HA 0.838 5.178 4.340 0.001 0.000 0.265 130 L C 0.968 177.746 176.870 -0.154 0.000 1.012 130 L CA -0.829 53.924 54.840 -0.145 0.000 0.820 130 L CB 1.598 43.547 42.059 -0.184 0.000 1.334 130 L HN 0.496 nan 8.230 nan 0.000 0.427 131 G N -0.268 108.448 108.800 -0.140 0.000 2.932 131 G HA2 0.507 4.468 3.960 0.001 0.000 0.283 131 G HA3 0.507 4.468 3.960 0.001 0.000 0.283 131 G C -1.234 173.569 174.900 -0.162 0.000 1.336 131 G CA -0.606 44.421 45.100 -0.122 0.000 1.056 131 G HN 0.562 nan 8.290 nan 0.000 0.522 132 D N -0.541 119.779 120.400 -0.133 0.000 2.455 132 D HA 0.339 4.979 4.640 0.001 0.000 0.241 132 D C -0.310 175.806 176.300 -0.307 0.000 1.138 132 D CA 0.291 54.147 54.000 -0.240 0.000 0.877 132 D CB 1.385 42.135 40.800 -0.083 0.000 1.187 132 D HN 0.139 nan 8.370 nan 0.000 0.451 133 L N 3.557 124.481 121.223 -0.498 0.000 2.376 133 L HA 0.386 4.727 4.340 0.001 0.000 0.275 133 L C -1.822 174.799 176.870 -0.415 0.000 0.987 133 L CA -0.884 53.757 54.840 -0.332 0.000 0.828 133 L CB 0.688 42.602 42.059 -0.242 0.000 1.249 133 L HN 0.344 nan 8.230 nan 0.000 0.409 134 Y N 3.335 123.578 120.300 -0.095 0.000 2.387 134 Y HA 0.790 5.340 4.550 0.000 0.000 0.330 134 Y C 0.420 176.410 175.900 0.149 0.000 1.133 134 Y CA -0.391 57.730 58.100 0.035 0.000 1.152 134 Y CB 1.950 40.486 38.460 0.126 0.000 1.215 134 Y HN 0.735 nan 8.280 nan 0.000 0.466 135 A N 1.960 124.995 122.820 0.358 0.000 2.398 135 A HA 0.669 4.990 4.320 0.001 0.000 0.301 135 A C -1.548 176.229 177.584 0.321 0.000 1.041 135 A CA -0.717 51.532 52.037 0.354 0.000 0.711 135 A CB 0.830 19.949 19.000 0.198 0.000 1.240 135 A HN 0.509 nan 8.150 nan 0.000 0.420 136 V N 3.882 124.011 119.914 0.358 0.000 2.432 136 V HA 0.317 4.437 4.120 0.001 0.000 0.271 136 V C 0.015 176.240 176.094 0.218 0.000 1.046 136 V CA 0.159 62.595 62.300 0.227 0.000 0.945 136 V CB 0.586 32.528 31.823 0.199 0.000 0.992 136 V HN 0.706 nan 8.190 nan 0.000 0.471 137 L N 5.047 126.367 121.223 0.163 0.000 2.330 137 L HA 0.689 5.030 4.340 0.001 0.000 0.271 137 L C -0.032 177.041 176.870 0.339 0.000 1.013 137 L CA -0.520 54.452 54.840 0.221 0.000 0.816 137 L CB 1.742 43.828 42.059 0.045 0.000 1.287 137 L HN 0.577 nan 8.230 nan 0.000 0.435 138 N N 0.342 119.321 118.700 0.465 0.000 2.329 138 N HA 0.303 5.043 4.740 0.001 0.000 0.282 138 N C 0.059 175.820 175.510 0.418 0.000 1.198 138 N CA -0.621 52.703 53.050 0.457 0.000 0.790 138 N CB 2.560 41.210 38.487 0.271 0.000 1.579 138 N HN 0.500 nan 8.380 nan 0.000 0.475 139 R N 0.410 121.015 120.500 0.175 0.000 2.189 139 R HA 0.038 4.378 4.340 0.001 0.000 0.218 139 R C 0.206 176.595 176.300 0.148 0.000 1.074 139 R CA 0.610 56.672 56.100 -0.063 0.000 0.991 139 R CB -0.762 29.393 30.300 -0.241 0.000 0.883 139 R HN 0.474 nan 8.270 nan 0.000 0.457 140 N N 1.431 120.219 118.700 0.147 0.000 2.417 140 N HA 0.019 4.759 4.740 0.001 0.000 0.274 140 N C 0.678 176.180 175.510 -0.014 0.000 0.987 140 N CA -0.103 52.981 53.050 0.056 0.000 0.912 140 N CB 1.546 40.046 38.487 0.022 0.000 1.177 140 N HN 0.052 nan 8.380 nan 0.000 0.490 141 K N 1.895 122.086 120.400 -0.349 0.000 2.280 141 K HA -0.040 4.281 4.320 0.001 0.000 0.202 141 K C -0.179 176.332 176.600 -0.149 0.000 1.047 141 K CA 1.231 57.200 56.287 -0.530 0.000 0.942 141 K CB 0.320 32.198 32.500 -1.037 0.000 0.739 141 K HN 0.322 nan 8.250 nan 0.000 0.457 142 D N 0.878 121.224 120.400 -0.090 0.000 2.369 142 D HA 0.132 4.773 4.640 0.001 0.000 0.211 142 D C -0.222 176.089 176.300 0.019 0.000 1.077 142 D CA 0.088 54.077 54.000 -0.019 0.000 0.842 142 D CB 0.685 41.470 40.800 -0.025 0.000 0.947 142 D HN 0.350 nan 8.370 nan 0.000 0.509 143 A N 1.135 123.975 122.820 0.033 0.000 2.454 143 A HA 0.517 4.837 4.320 0.001 0.000 0.260 143 A C 0.658 178.281 177.584 0.066 0.000 1.106 143 A CA -0.321 51.746 52.037 0.050 0.000 0.780 143 A CB 0.301 19.340 19.000 0.065 0.000 1.044 143 A HN 0.150 nan 8.150 nan 0.000 0.498 144 A N 2.552 125.403 122.820 0.051 0.000 2.498 144 A HA 0.510 4.831 4.320 0.001 0.000 0.239 144 A C 0.960 178.560 177.584 0.028 0.000 1.068 144 A CA 0.258 52.329 52.037 0.056 0.000 0.766 144 A CB -0.161 18.864 19.000 0.040 0.000 1.003 144 A HN 2.173 nan 8.150 nan 0.000 0.497 145 A N 2.374 125.199 122.820 0.008 0.000 2.522 145 A HA 0.499 4.819 4.320 0.001 0.000 0.256 145 A C 0.998 178.473 177.584 -0.182 0.000 1.086 145 A CA 0.347 52.306 52.037 -0.130 0.000 0.763 145 A CB -0.550 18.238 19.000 -0.352 0.000 1.024 145 A HN 1.642 nan 8.150 nan 0.000 0.502 146 G N 1.146 109.863 108.800 -0.138 0.000 2.616 146 G HA2 0.335 4.296 3.960 0.001 0.000 0.268 146 G HA3 0.335 4.296 3.960 0.001 0.000 0.268 146 G C 0.288 175.074 174.900 -0.191 0.000 1.213 146 G CA -0.173 44.854 45.100 -0.121 0.000 0.926 146 G HN 0.650 nan 8.290 nan 0.000 0.523 147 D N -0.387 119.926 120.400 -0.146 0.000 2.144 147 D HA -0.071 4.569 4.640 0.001 0.000 0.199 147 D C 2.383 178.559 176.300 -0.206 0.000 0.984 147 D CA 0.915 54.815 54.000 -0.166 0.000 0.834 147 D CB 0.118 40.853 40.800 -0.108 0.000 0.955 147 D HN 0.433 nan 8.370 nan 0.000 0.465 148 K N 0.184 120.476 120.400 -0.181 0.000 1.991 148 K HA -0.116 4.205 4.320 0.001 0.000 0.212 148 K C 2.078 178.365 176.600 -0.522 0.000 1.049 148 K CA 0.847 56.973 56.287 -0.270 0.000 0.932 148 K CB -0.408 32.038 32.500 -0.089 0.000 0.717 148 K HN -0.013 nan 8.250 nan 0.000 0.441 149 V N 1.598 121.275 119.914 -0.395 0.000 2.548 149 V HA -0.187 3.934 4.120 0.001 0.000 0.249 149 V C 1.784 177.613 176.094 -0.442 0.000 1.055 149 V CA 1.602 63.651 62.300 -0.418 0.000 1.065 149 V CB -0.177 31.553 31.823 -0.156 0.000 0.681 149 V HN 0.270 nan 8.190 nan 0.000 0.462 150 K N -0.282 119.830 120.400 -0.481 0.000 2.097 150 K HA -0.113 4.208 4.320 0.001 0.000 0.205 150 K C 2.326 178.723 176.600 -0.338 0.000 1.050 150 K CA 1.597 57.562 56.287 -0.536 0.000 0.938 150 K CB -0.261 31.903 32.500 -0.560 0.000 0.718 150 K HN 0.429 nan 8.250 nan 0.000 0.442 151 S N 0.986 116.506 115.700 -0.299 0.000 2.368 151 S HA -0.160 4.311 4.470 0.001 0.000 0.225 151 S C 2.113 176.577 174.600 -0.226 0.000 1.030 151 S CA 1.281 59.345 58.200 -0.226 0.000 0.999 151 S CB -0.196 62.883 63.200 -0.202 0.000 0.844 151 S HN 0.438 nan 8.310 nan 0.000 0.459 152 A N 1.120 123.748 122.820 -0.319 0.000 1.933 152 A HA -0.044 4.277 4.320 0.001 0.000 0.218 152 A C 2.320 179.812 177.584 -0.153 0.000 1.175 152 A CA 1.424 53.315 52.037 -0.244 0.000 0.628 152 A CB -0.895 17.906 19.000 -0.332 0.000 0.814 152 A HN 0.339 nan 8.150 nan 0.000 0.444 153 V N -0.091 119.709 119.914 -0.189 0.000 2.287 153 V HA -0.264 3.856 4.120 0.001 0.000 0.248 153 V C 2.802 178.842 176.094 -0.089 0.000 1.053 153 V CA 2.438 64.655 62.300 -0.139 0.000 1.027 153 V CB -0.944 30.750 31.823 -0.215 0.000 0.646 153 V HN 0.565 nan 8.190 nan 0.000 0.447 154 S N 0.117 115.760 115.700 -0.096 0.000 2.370 154 S HA -0.184 4.287 4.470 0.001 0.000 0.226 154 S C 2.161 176.728 174.600 -0.055 0.000 1.033 154 S CA 1.446 59.609 58.200 -0.062 0.000 1.011 154 S CB -0.523 62.636 63.200 -0.068 0.000 0.852 154 S HN 0.670 nan 8.310 nan 0.000 0.457 155 A N 0.929 123.709 122.820 -0.066 0.000 2.067 155 A HA 0.233 4.554 4.320 0.001 0.000 0.219 155 A C 2.017 179.581 177.584 -0.033 0.000 1.158 155 A CA 1.368 53.378 52.037 -0.046 0.000 0.661 155 A CB -0.580 18.392 19.000 -0.047 0.000 0.801 155 A HN 0.495 nan 8.150 nan 0.000 0.452 156 A N -1.638 121.157 122.820 -0.042 0.000 2.278 156 A HA 0.368 4.688 4.320 0.001 0.000 0.212 156 A C 1.057 178.612 177.584 -0.049 0.000 1.213 156 A CA 1.062 53.075 52.037 -0.040 0.000 0.840 156 A CB -0.797 18.167 19.000 -0.060 0.000 0.866 156 A HN 0.822 nan 8.150 nan 0.000 0.489 157 T N -0.744 113.787 114.554 -0.039 0.000 4.194 157 T HA -0.152 4.199 4.350 0.001 0.000 0.339 157 T C -0.035 174.644 174.700 -0.035 0.000 0.757 157 T CA 1.219 63.302 62.100 -0.029 0.000 1.931 157 T CB -2.291 66.567 68.868 -0.017 0.000 1.886 157 T HN 0.440 nan 8.240 nan 0.000 0.878 158 L N -0.060 121.139 121.223 -0.040 0.000 2.313 158 L HA 0.694 5.034 4.340 0.001 0.000 0.268 158 L C 0.297 177.199 176.870 0.052 0.000 1.010 158 L CA -1.160 53.675 54.840 -0.008 0.000 0.814 158 L CB 1.202 43.245 42.059 -0.027 0.000 1.304 158 L HN -0.069 nan 8.230 nan 0.000 0.441 159 E N 0.733 120.992 120.200 0.098 0.000 2.113 159 E HA 0.116 4.466 4.350 0.001 0.000 0.273 159 E C 0.138 176.858 176.600 0.200 0.000 0.924 159 E CA -0.349 56.115 56.400 0.106 0.000 0.764 159 E CB 1.420 31.154 29.700 0.057 0.000 1.104 159 E HN 0.419 nan 8.360 nan 0.000 0.406 160 F N 3.262 123.207 119.950 -0.008 0.000 2.269 160 F HA -0.230 4.297 4.527 0.001 0.000 0.301 160 F C 1.991 177.823 175.800 0.053 0.000 1.082 160 F CA 1.742 59.681 58.000 -0.102 0.000 1.360 160 F CB 0.064 38.912 39.000 -0.253 0.000 1.041 160 F HN 0.387 nan 8.300 nan 0.000 0.512 161 S N -0.439 115.244 115.700 -0.028 0.000 2.440 161 S HA -0.183 4.287 4.470 0.001 0.000 0.238 161 S C 1.737 176.275 174.600 -0.105 0.000 1.010 161 S CA 0.924 59.071 58.200 -0.089 0.000 0.972 161 S CB -0.473 62.717 63.200 -0.016 0.000 0.774 161 S HN 0.325 nan 8.310 nan 0.000 0.501 162 K N 0.533 120.913 120.400 -0.033 0.000 2.365 162 K HA 0.280 4.601 4.320 0.001 0.000 0.197 162 K C -0.132 176.389 176.600 -0.131 0.000 1.042 162 K CA -0.102 56.144 56.287 -0.068 0.000 0.987 162 K CB -0.492 31.974 32.500 -0.057 0.000 0.779 162 K HN 0.413 nan 8.250 nan 0.000 0.484 163 F N 1.629 121.340 119.950 -0.399 0.000 2.518 163 F HA 0.067 4.594 4.527 0.001 0.000 0.359 163 F C 1.059 176.567 175.800 -0.487 0.000 1.118 163 F CA -0.759 56.970 58.000 -0.452 0.000 1.287 163 F CB 0.237 38.908 39.000 -0.548 0.000 1.132 163 F HN -0.195 nan 8.300 nan 0.000 0.587 164 I N 2.115 122.422 120.570 -0.438 0.000 2.331 164 I HA 0.121 4.291 4.170 0.001 0.000 0.292 164 I C 0.418 176.326 176.117 -0.348 0.000 0.998 164 I CA -0.409 60.605 61.300 -0.477 0.000 1.267 164 I CB 0.886 38.441 38.000 -0.741 0.000 1.386 164 I HN 0.420 nan 8.210 nan 0.000 0.476 165 S N 3.375 118.999 115.700 -0.127 0.000 2.580 165 S HA 0.249 4.720 4.470 0.001 0.000 0.274 165 S C 1.205 175.881 174.600 0.128 0.000 1.329 165 S CA -0.225 57.993 58.200 0.029 0.000 1.036 165 S CB 0.553 63.774 63.200 0.035 0.000 0.919 165 S HN 0.782 nan 8.310 nan 0.000 0.515 166 T N 1.028 115.711 114.554 0.214 0.000 3.069 166 T HA 0.142 4.492 4.350 0.001 0.000 0.252 166 T C 1.408 176.212 174.700 0.173 0.000 1.053 166 T CA -0.077 62.170 62.100 0.245 0.000 0.964 166 T CB -0.048 69.005 68.868 0.309 0.000 1.005 166 T HN 0.730 nan 8.240 nan 0.000 0.532 167 K N 1.605 122.087 120.400 0.138 0.000 2.288 167 K HA -0.012 4.309 4.320 0.001 0.000 0.201 167 K C 0.847 177.493 176.600 0.077 0.000 1.048 167 K CA 1.086 57.436 56.287 0.105 0.000 0.956 167 K CB -0.141 32.413 32.500 0.090 0.000 0.746 167 K HN 0.318 nan 8.250 nan 0.000 0.461 168 E N 1.028 121.271 120.200 0.072 0.000 2.437 168 E HA 0.052 4.403 4.350 0.001 0.000 0.189 168 E C 0.078 176.708 176.600 0.049 0.000 1.054 168 E CA 0.174 56.605 56.400 0.051 0.000 0.874 168 E CB 0.162 29.887 29.700 0.042 0.000 1.011 168 E HN 0.504 nan 8.360 nan 0.000 0.474 169 N N 0.951 119.688 118.700 0.062 0.000 2.236 169 N HA 0.034 4.775 4.740 0.001 0.000 0.196 169 N C -0.426 175.108 175.510 0.039 0.000 1.114 169 N CA -0.245 52.835 53.050 0.051 0.000 0.859 169 N CB 0.294 38.817 38.487 0.060 0.000 0.982 169 N HN -0.043 nan 8.380 nan 0.000 0.493 170 N N 0.746 119.467 118.700 0.034 0.000 2.707 170 N HA -0.165 4.576 4.740 0.001 0.000 0.253 170 N C -0.863 174.634 175.510 -0.021 0.000 0.998 170 N CA 0.531 53.589 53.050 0.014 0.000 0.751 170 N CB -2.048 36.444 38.487 0.008 0.000 0.920 170 N HN 0.345 nan 8.380 nan 0.000 0.539 171 c N 0.298 118.879 118.600 -0.031 0.000 2.642 171 c HA 0.483 5.054 4.570 0.001 0.000 0.420 171 c C 1.424 175.314 174.090 -0.334 0.000 1.349 171 c CA -0.803 55.398 56.329 -0.212 0.000 1.821 171 c CB -0.481 41.883 42.510 -0.243 0.000 2.637 171 c HN 0.570 nan 8.230 nan 0.000 0.605 172 A N 3.126 125.664 122.820 -0.471 0.000 2.342 172 A HA 0.811 5.132 4.320 0.001 0.000 0.323 172 A C -1.164 176.094 177.584 -0.543 0.000 1.125 172 A CA -0.424 51.398 52.037 -0.360 0.000 0.785 172 A CB 0.596 19.475 19.000 -0.201 0.000 1.221 172 A HN 0.810 nan 8.150 nan 0.000 0.463 173 Y N 0.264 120.509 120.300 -0.091 0.000 2.468 173 Y HA 0.439 4.990 4.550 0.001 0.000 0.342 173 Y C 0.031 175.839 175.900 -0.154 0.000 1.021 173 Y CA -0.810 57.196 58.100 -0.156 0.000 1.079 173 Y CB 1.824 40.335 38.460 0.086 0.000 1.226 173 Y HN 0.631 nan 8.280 nan 0.000 0.460 174 D N 1.787 122.126 120.400 -0.101 0.000 2.524 174 D HA 0.118 4.759 4.640 0.001 0.000 0.222 174 D C 0.367 176.665 176.300 -0.003 0.000 1.142 174 D CA 0.110 54.083 54.000 -0.045 0.000 0.973 174 D CB -0.072 40.694 40.800 -0.057 0.000 1.025 174 D HN 0.622 nan 8.370 nan 0.000 0.519 175 N N 2.135 120.856 118.700 0.036 0.000 2.149 175 N HA -0.161 4.580 4.740 0.001 0.000 0.188 175 N C 0.734 176.231 175.510 -0.021 0.000 1.019 175 N CA 0.920 53.976 53.050 0.010 0.000 0.857 175 N CB 0.280 38.781 38.487 0.023 0.000 0.997 175 N HN 0.532 nan 8.380 nan 0.000 0.426 176 D N 0.926 121.313 120.400 -0.022 0.000 2.117 176 D HA -0.058 4.582 4.640 0.001 0.000 0.197 176 D C 1.878 178.149 176.300 -0.048 0.000 0.987 176 D CA 0.941 54.921 54.000 -0.034 0.000 0.829 176 D CB -0.180 40.601 40.800 -0.032 0.000 0.961 176 D HN 0.129 nan 8.370 nan 0.000 0.460 177 S N 0.681 116.342 115.700 -0.066 0.000 2.383 177 S HA -0.047 4.423 4.470 0.001 0.000 0.227 177 S C 2.274 176.826 174.600 -0.081 0.000 1.026 177 S CA 0.343 58.470 58.200 -0.123 0.000 0.981 177 S CB -0.175 62.879 63.200 -0.244 0.000 0.818 177 S HN 0.214 nan 8.310 nan 0.000 0.472 178 L N 1.220 122.441 121.223 -0.004 0.000 2.012 178 L HA -0.171 4.169 4.340 0.001 0.000 0.210 178 L C 2.475 179.348 176.870 0.005 0.000 1.073 178 L CA 1.352 56.219 54.840 0.044 0.000 0.748 178 L CB -0.430 41.655 42.059 0.043 0.000 0.891 178 L HN 0.264 nan 8.230 nan 0.000 0.431 179 K N -0.589 119.795 120.400 -0.025 0.000 2.057 179 K HA -0.123 4.198 4.320 0.001 0.000 0.207 179 K C 2.256 178.845 176.600 -0.020 0.000 1.049 179 K CA 1.615 57.884 56.287 -0.029 0.000 0.931 179 K CB -0.169 32.304 32.500 -0.044 0.000 0.714 179 K HN 0.159 nan 8.250 nan 0.000 0.440 180 S N 1.536 117.219 115.700 -0.029 0.000 2.382 180 S HA -0.066 4.404 4.470 0.001 0.000 0.228 180 S C 1.870 176.459 174.600 -0.018 0.000 1.027 180 S CA 0.931 59.114 58.200 -0.028 0.000 0.991 180 S CB -0.179 62.994 63.200 -0.044 0.000 0.823 180 S HN 0.205 nan 8.310 nan 0.000 0.469 181 L N 1.122 122.335 121.223 -0.017 0.000 2.265 181 L HA -0.044 4.297 4.340 0.001 0.000 0.215 181 L C 1.924 178.814 176.870 0.035 0.000 1.117 181 L CA 0.661 55.505 54.840 0.007 0.000 0.782 181 L CB -0.521 41.553 42.059 0.024 0.000 0.914 181 L HN 0.315 nan 8.230 nan 0.000 0.441 182 L N -0.313 120.929 121.223 0.032 0.000 2.261 182 L HA -0.193 4.148 4.340 0.001 0.000 0.216 182 L C 2.474 179.362 176.870 0.030 0.000 1.114 182 L CA 1.732 56.597 54.840 0.041 0.000 0.777 182 L CB -0.756 41.325 42.059 0.035 0.000 0.910 182 L HN 0.458 nan 8.230 nan 0.000 0.440 183 T N -4.363 110.202 114.554 0.018 0.000 3.107 183 T HA 0.093 4.443 4.350 0.001 0.000 0.249 183 T C 0.889 175.599 174.700 0.016 0.000 1.096 183 T CA -0.222 61.885 62.100 0.013 0.000 1.012 183 T CB 0.218 69.089 68.868 0.004 0.000 0.977 183 T HN -0.047 nan 8.240 nan 0.000 0.527 184 K N 0.000 120.414 120.400 0.024 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.302 56.287 0.026 0.000 0.838 184 K CB 0.000 32.514 32.500 0.023 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543