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 3e9q_1_B DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXHYQ PKQDLLNDRI ILVTGASDGI GREAAXTYAR YGATVILLGR DATA SEQUENCE NEEKLRQVAS HINEETGRQP QWFILDLLTC TSENCQQLAQ RIVVNYPRLD DATA SEQUENCE GVLHNAGLLG DVCPXSEQNP QVWQDVXQIN VNATFXLTQA LLPLLLKSDA DATA SEQUENCE GSLVFTSSSV GRQGRANWGA YAASKFATEG XXQVLADEYQ QRLRVNCINP DATA SEQUENCE GGTRTAXRAS AFPTEDPQKL KTPADIXPLY LWLXGDDSRR KTGXTFDAQP DATA SEQUENCE GRKPGI 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.559 175.510 0.081 0.000 1.280 -5 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 -5 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 -4 L N 0.912 122.183 121.223 0.081 0.000 2.612 -4 L HA 0.186 4.525 4.340 -0.002 0.000 0.230 -4 L C 1.921 178.861 176.870 0.116 0.000 1.140 -4 L CA 0.118 55.008 54.840 0.082 0.000 0.896 -4 L CB -0.476 41.601 42.059 0.031 0.000 1.065 -4 L HN 0.114 nan 8.230 nan 0.000 0.447 -3 Y N 0.974 121.317 120.300 0.072 0.000 2.139 -3 Y HA -0.353 4.195 4.550 -0.002 0.000 0.282 -3 Y C 2.146 178.055 175.900 0.016 0.000 1.179 -3 Y CA 1.865 60.010 58.100 0.076 0.000 1.161 -3 Y CB -0.323 38.251 38.460 0.189 0.000 0.970 -3 Y HN 0.159 nan 8.280 nan 0.000 0.511 -2 F N 1.602 121.445 119.950 -0.178 0.000 2.748 -2 F HA 0.057 4.583 4.527 -0.002 0.000 0.299 -2 F C 1.281 176.853 175.800 -0.379 0.000 1.154 -2 F CA 0.467 58.197 58.000 -0.449 0.000 1.446 -2 F CB -0.666 38.119 39.000 -0.359 0.000 1.112 -2 F HN 0.112 nan 8.300 nan 0.000 0.584 -1 Q N 0.764 120.424 119.800 -0.232 0.000 2.304 -1 Q HA 0.339 4.678 4.340 -0.002 0.000 0.301 -1 Q C 0.817 176.590 176.000 -0.378 0.000 1.063 -1 Q CA 0.827 56.480 55.803 -0.250 0.000 0.947 -1 Q CB 0.174 28.831 28.738 -0.134 0.000 1.201 -1 Q HN 0.528 nan 8.270 nan 0.000 0.389 3 Y N 2.301 122.545 120.300 -0.092 0.000 2.537 3 Y HA 0.283 4.832 4.550 -0.002 0.000 0.339 3 Y C 0.139 176.091 175.900 0.087 0.000 1.066 3 Y CA 0.229 58.335 58.100 0.011 0.000 1.357 3 Y CB 0.587 39.117 38.460 0.117 0.000 1.175 3 Y HN 0.438 nan 8.280 nan 0.000 0.525 4 Q N 7.877 127.518 119.800 -0.265 0.000 3.300 4 Q HA 0.281 4.620 4.340 -0.002 0.000 0.271 4 Q C -2.291 173.555 176.000 -0.256 0.000 0.926 4 Q CA -1.846 53.836 55.803 -0.203 0.000 0.788 4 Q CB 0.778 29.493 28.738 -0.038 0.000 1.385 4 Q HN 0.573 nan 8.270 nan 0.000 0.424 5 P HA 0.001 nan 4.420 nan 0.000 0.273 5 P C -0.514 176.807 177.300 0.036 0.000 1.250 5 P CA -0.375 62.559 63.100 -0.277 0.000 0.793 5 P CB 0.783 32.251 31.700 -0.386 0.000 1.011 6 K N 0.393 120.833 120.400 0.066 0.000 2.440 6 K HA -0.068 4.251 4.320 -0.002 0.000 0.270 6 K C 0.863 177.563 176.600 0.167 0.000 0.980 6 K CA -0.198 56.143 56.287 0.090 0.000 0.953 6 K CB 0.190 32.730 32.500 0.066 0.000 0.925 6 K HN 0.167 nan 8.250 nan 0.000 0.497 7 Q N 0.953 120.780 119.800 0.044 0.000 2.436 7 Q HA -0.111 4.228 4.340 -0.002 0.000 0.209 7 Q C 0.174 176.139 176.000 -0.058 0.000 0.965 7 Q CA 1.621 57.343 55.803 -0.135 0.000 0.910 7 Q CB 0.069 28.685 28.738 -0.203 0.000 0.980 7 Q HN 0.806 nan 8.270 nan 0.000 0.491 8 D N -1.210 119.219 120.400 0.048 0.000 2.525 8 D HA -0.049 4.589 4.640 -0.002 0.000 0.229 8 D C 1.267 177.634 176.300 0.112 0.000 1.202 8 D CA -0.244 53.794 54.000 0.062 0.000 0.828 8 D CB -0.288 40.529 40.800 0.028 0.000 1.008 8 D HN 0.243 nan 8.370 nan 0.000 0.493 9 L N 0.080 121.422 121.223 0.198 0.000 2.051 9 L HA -0.145 4.194 4.340 -0.002 0.000 0.214 9 L C 1.434 178.362 176.870 0.097 0.000 1.076 9 L CA 1.822 56.757 54.840 0.157 0.000 0.758 9 L CB -0.141 42.031 42.059 0.187 0.000 0.890 9 L HN 0.192 nan 8.230 nan 0.000 0.433 10 L N -0.899 120.394 121.223 0.118 0.000 2.818 10 L HA 0.172 4.511 4.340 -0.002 0.000 0.243 10 L C 0.596 177.489 176.870 0.038 0.000 1.185 10 L CA -0.318 54.550 54.840 0.047 0.000 0.988 10 L CB -0.750 41.330 42.059 0.035 0.000 1.292 10 L HN 0.271 nan 8.230 nan 0.000 0.519 11 N N 1.408 120.136 118.700 0.047 0.000 2.356 11 N HA -0.125 4.614 4.740 -0.002 0.000 0.252 11 N C -0.141 175.379 175.510 0.017 0.000 1.241 11 N CA 0.215 53.285 53.050 0.032 0.000 0.861 11 N CB 0.348 38.852 38.487 0.029 0.000 1.075 11 N HN 0.182 nan 8.380 nan 0.000 0.461 12 D N 0.434 120.844 120.400 0.018 0.000 3.012 12 D HA -0.171 4.467 4.640 -0.002 0.000 0.222 12 D C -0.783 175.515 176.300 -0.003 0.000 1.167 12 D CA 0.908 54.915 54.000 0.012 0.000 0.854 12 D CB -0.422 40.383 40.800 0.008 0.000 1.107 12 D HN 0.559 nan 8.370 nan 0.000 0.421 13 R N 0.357 120.848 120.500 -0.014 0.000 2.393 13 R HA 0.578 4.917 4.340 -0.002 0.000 0.310 13 R C 0.501 176.774 176.300 -0.045 0.000 0.968 13 R CA -0.619 55.452 56.100 -0.049 0.000 0.867 13 R CB 1.129 31.375 30.300 -0.090 0.000 1.124 13 R HN 0.130 nan 8.270 nan 0.000 0.450 14 I N 4.911 125.448 120.570 -0.055 0.000 2.312 14 I HA 0.381 4.549 4.170 -0.002 0.000 0.290 14 I C 0.106 176.142 176.117 -0.135 0.000 1.008 14 I CA -0.328 60.931 61.300 -0.067 0.000 1.226 14 I CB 0.810 38.785 38.000 -0.041 0.000 1.371 14 I HN 0.331 nan 8.210 nan 0.000 0.468 15 I N 7.200 127.691 120.570 -0.132 0.000 2.466 15 I HA 0.354 4.523 4.170 -0.002 0.000 0.289 15 I C -0.649 175.406 176.117 -0.103 0.000 1.026 15 I CA -0.630 60.581 61.300 -0.149 0.000 1.078 15 I CB 2.412 40.297 38.000 -0.192 0.000 1.249 15 I HN 0.439 nan 8.210 nan 0.000 0.429 16 L N 7.613 128.755 121.223 -0.136 0.000 2.289 16 L HA 0.627 4.965 4.340 -0.002 0.000 0.285 16 L C -1.038 175.799 176.870 -0.054 0.000 1.049 16 L CA -0.418 54.358 54.840 -0.107 0.000 0.804 16 L CB 1.299 43.254 42.059 -0.173 0.000 1.195 16 L HN 0.345 nan 8.230 nan 0.000 0.428 17 V N 3.652 123.574 119.914 0.014 0.000 2.487 17 V HA 0.440 4.559 4.120 -0.002 0.000 0.298 17 V C 0.276 176.392 176.094 0.037 0.000 1.028 17 V CA -0.451 61.874 62.300 0.041 0.000 0.860 17 V CB 1.862 33.734 31.823 0.081 0.000 0.991 17 V HN 0.893 nan 8.190 nan 0.000 0.427 18 T N 0.632 115.206 114.554 0.032 0.000 2.927 18 T HA 0.611 4.960 4.350 -0.002 0.000 0.281 18 T C 0.935 175.678 174.700 0.072 0.000 0.998 18 T CA 0.191 62.332 62.100 0.067 0.000 1.019 18 T CB 1.500 70.432 68.868 0.106 0.000 1.061 18 T HN 1.957 nan 8.240 nan 0.000 0.518 19 G N 0.205 109.047 108.800 0.071 0.000 2.323 19 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.292 19 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.292 19 G C 0.710 175.626 174.900 0.027 0.000 1.040 19 G CA 0.091 45.223 45.100 0.053 0.000 0.942 19 G HN 1.511 nan 8.290 nan 0.000 0.506 20 A N -0.644 122.190 122.820 0.023 0.000 2.251 20 A HA 0.550 4.868 4.320 -0.002 0.000 0.209 20 A C 2.300 179.871 177.584 -0.023 0.000 1.187 20 A CA 1.654 53.692 52.037 0.003 0.000 0.823 20 A CB -0.075 18.942 19.000 0.029 0.000 0.846 20 A HN 0.709 nan 8.150 nan 0.000 0.486 21 S N -0.298 115.384 115.700 -0.030 0.000 2.406 21 S HA -0.012 4.456 4.470 -0.002 0.000 0.228 21 S C 0.691 175.265 174.600 -0.044 0.000 1.020 21 S CA 0.952 59.119 58.200 -0.054 0.000 0.965 21 S CB -0.031 63.133 63.200 -0.060 0.000 0.798 21 S HN 0.740 nan 8.310 nan 0.000 0.488 22 D N -2.819 117.561 120.400 -0.033 0.000 2.825 22 D HA 0.485 5.123 4.640 -0.002 0.000 0.327 22 D C 0.533 176.812 176.300 -0.035 0.000 1.277 22 D CA 0.529 54.512 54.000 -0.030 0.000 0.950 22 D CB 1.013 41.800 40.800 -0.022 0.000 1.438 22 D HN 0.258 nan 8.370 nan 0.000 0.526 23 G N 0.536 109.316 108.800 -0.033 0.000 2.614 23 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.303 23 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.303 23 G C 1.420 176.273 174.900 -0.077 0.000 1.270 23 G CA 0.648 45.725 45.100 -0.038 0.000 0.988 23 G HN 0.547 nan 8.290 nan 0.000 0.551 24 I N 1.738 122.258 120.570 -0.084 0.000 2.315 24 I HA -0.018 4.151 4.170 -0.002 0.000 0.248 24 I C 3.048 179.043 176.117 -0.204 0.000 1.117 24 I CA 1.673 62.867 61.300 -0.175 0.000 1.404 24 I CB -0.694 37.221 38.000 -0.142 0.000 1.071 24 I HN 0.619 nan 8.210 nan 0.000 0.419 25 G N 1.005 109.743 108.800 -0.104 0.000 2.418 25 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 25 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 25 G C 1.754 176.589 174.900 -0.108 0.000 1.158 25 G CA 0.787 45.837 45.100 -0.083 0.000 0.771 25 G HN 0.338 nan 8.290 nan 0.000 0.545 26 R N 0.415 120.860 120.500 -0.092 0.000 2.081 26 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 26 R C 2.309 178.527 176.300 -0.137 0.000 1.131 26 R CA 1.931 57.978 56.100 -0.088 0.000 0.960 26 R CB -0.352 29.912 30.300 -0.061 0.000 0.856 26 R HN 0.326 nan 8.270 nan 0.000 0.436 27 E N 0.602 120.698 120.200 -0.174 0.000 2.072 27 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 27 E C 1.786 178.200 176.600 -0.309 0.000 0.985 27 E CA 1.716 57.989 56.400 -0.213 0.000 0.801 27 E CB -0.246 29.326 29.700 -0.214 0.000 0.750 27 E HN 0.472 nan 8.360 nan 0.000 0.452 28 A N 1.148 123.719 122.820 -0.416 0.000 1.877 28 A HA 0.127 4.446 4.320 -0.002 0.000 0.216 28 A C 1.676 178.875 177.584 -0.641 0.000 1.186 28 A CA 1.253 52.885 52.037 -0.675 0.000 0.620 28 A CB -1.157 17.462 19.000 -0.636 0.000 0.822 28 A HN 0.398 nan 8.150 nan 0.000 0.443 32 Y N 2.443 122.798 120.300 0.091 0.000 2.181 32 Y HA 0.263 4.811 4.550 -0.002 0.000 0.288 32 Y C 2.777 178.744 175.900 0.113 0.000 1.146 32 Y CA 0.717 58.875 58.100 0.098 0.000 1.164 32 Y CB -1.055 37.431 38.460 0.045 0.000 0.982 32 Y HN 0.421 nan 8.280 nan 0.000 0.515 33 A N 0.130 123.089 122.820 0.232 0.000 1.930 33 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 33 A C 2.361 180.010 177.584 0.109 0.000 1.175 33 A CA 1.311 53.432 52.037 0.141 0.000 0.627 33 A CB -0.530 18.522 19.000 0.087 0.000 0.815 33 A HN 0.361 nan 8.150 nan 0.000 0.443 34 R N -2.104 118.461 120.500 0.107 0.000 2.152 34 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 34 R C 0.711 176.968 176.300 -0.073 0.000 1.117 34 R CA 1.288 57.395 56.100 0.012 0.000 0.981 34 R CB -0.272 30.021 30.300 -0.010 0.000 0.870 34 R HN 0.679 nan 8.270 nan 0.000 0.451 35 Y N -0.721 119.620 120.300 0.069 0.000 2.532 35 Y HA 0.174 4.723 4.550 -0.002 0.000 0.283 35 Y C 1.379 177.309 175.900 0.050 0.000 1.181 35 Y CA 0.456 58.594 58.100 0.064 0.000 1.256 35 Y CB 1.032 39.551 38.460 0.097 0.000 1.112 35 Y HN 0.265 nan 8.280 nan 0.000 0.521 36 G N -0.554 108.320 108.800 0.122 0.000 2.195 36 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.224 36 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.224 36 G C 0.435 175.381 174.900 0.077 0.000 0.990 36 G CA -0.253 44.893 45.100 0.077 0.000 0.639 36 G HN 0.553 nan 8.290 nan 0.000 0.514 37 A N 0.261 123.140 122.820 0.100 0.000 2.386 37 A HA 0.637 4.956 4.320 -0.002 0.000 0.248 37 A C 0.702 178.330 177.584 0.072 0.000 1.082 37 A CA 1.157 53.232 52.037 0.065 0.000 0.789 37 A CB 0.312 19.343 19.000 0.050 0.000 1.025 37 A HN 0.743 nan 8.150 nan 0.000 0.490 38 T N 1.987 116.576 114.554 0.059 0.000 2.723 38 T HA 0.437 4.785 4.350 -0.002 0.000 0.297 38 T C -0.118 174.618 174.700 0.061 0.000 0.925 38 T CA -0.065 62.086 62.100 0.086 0.000 1.030 38 T CB 0.132 69.072 68.868 0.120 0.000 0.905 38 T HN 0.399 nan 8.240 nan 0.000 0.502 39 V N 5.468 125.432 119.914 0.084 0.000 2.547 39 V HA 0.536 4.655 4.120 -0.002 0.000 0.299 39 V C 0.049 176.181 176.094 0.064 0.000 1.040 39 V CA -0.873 61.471 62.300 0.073 0.000 0.913 39 V CB 1.721 33.616 31.823 0.119 0.000 0.992 39 V HN 0.756 nan 8.190 nan 0.000 0.449 40 I N 4.874 125.456 120.570 0.021 0.000 2.436 40 I HA 0.432 4.601 4.170 -0.002 0.000 0.289 40 I C -0.659 175.534 176.117 0.127 0.000 1.010 40 I CA -0.384 60.958 61.300 0.069 0.000 1.098 40 I CB 1.633 39.586 38.000 -0.080 0.000 1.266 40 I HN 0.328 nan 8.210 nan 0.000 0.434 41 L N 6.801 128.146 121.223 0.204 0.000 2.289 41 L HA 0.570 4.909 4.340 -0.002 0.000 0.285 41 L C -0.545 176.480 176.870 0.258 0.000 1.049 41 L CA -0.476 54.479 54.840 0.192 0.000 0.804 41 L CB 1.288 43.460 42.059 0.188 0.000 1.195 41 L HN 0.443 nan 8.230 nan 0.000 0.428 42 L N 2.219 123.550 121.223 0.181 0.000 2.365 42 L HA 0.902 5.240 4.340 -0.002 0.000 0.273 42 L C 0.070 177.018 176.870 0.130 0.000 1.000 42 L CA -0.200 54.758 54.840 0.196 0.000 0.819 42 L CB 2.090 44.235 42.059 0.143 0.000 1.284 42 L HN 0.827 nan 8.230 nan 0.000 0.418 43 G N 2.249 111.127 108.800 0.131 0.000 2.427 43 G HA2 0.211 4.170 3.960 -0.002 0.000 0.306 43 G HA3 0.211 4.170 3.960 -0.002 0.000 0.306 43 G C -0.530 174.409 174.900 0.065 0.000 1.280 43 G CA -0.409 44.732 45.100 0.069 0.000 0.837 43 G HN 0.646 nan 8.290 nan 0.000 0.482 44 R N -0.801 119.713 120.500 0.025 0.000 2.446 44 R HA 0.204 4.543 4.340 -0.002 0.000 0.254 44 R C -0.253 176.033 176.300 -0.023 0.000 0.918 44 R CA -0.211 55.903 56.100 0.024 0.000 1.069 44 R CB 0.354 30.675 30.300 0.034 0.000 1.194 44 R HN 0.277 nan 8.270 nan 0.000 0.534 45 N N 2.254 120.909 118.700 -0.076 0.000 2.609 45 N HA 0.075 4.814 4.740 -0.002 0.000 0.234 45 N C -0.050 175.305 175.510 -0.259 0.000 1.001 45 N CA -0.029 52.948 53.050 -0.122 0.000 0.926 45 N CB 1.427 39.854 38.487 -0.099 0.000 1.130 45 N HN 0.202 nan 8.380 nan 0.000 0.510 46 E N 1.417 121.444 120.200 -0.289 0.000 2.085 46 E HA -0.240 4.108 4.350 -0.002 0.000 0.194 46 E C 0.703 176.992 176.600 -0.518 0.000 0.994 46 E CA 1.197 57.256 56.400 -0.567 0.000 0.801 46 E CB 0.254 29.785 29.700 -0.282 0.000 0.743 46 E HN 0.548 nan 8.360 nan 0.000 0.453 47 E N 1.336 121.376 120.200 -0.267 0.000 2.106 47 E HA -0.142 4.206 4.350 -0.002 0.000 0.192 47 E C 1.625 178.096 176.600 -0.214 0.000 0.984 47 E CA 1.282 57.563 56.400 -0.199 0.000 0.806 47 E CB 0.100 29.736 29.700 -0.106 0.000 0.750 47 E HN 0.098 nan 8.360 nan 0.000 0.458 48 K N -0.197 120.079 120.400 -0.207 0.000 2.057 48 K HA -0.049 4.269 4.320 -0.002 0.000 0.206 48 K C 2.246 178.705 176.600 -0.235 0.000 1.050 48 K CA 1.199 57.383 56.287 -0.171 0.000 0.935 48 K CB -0.210 32.217 32.500 -0.122 0.000 0.715 48 K HN 0.161 nan 8.250 nan 0.000 0.439 49 L N 0.763 121.751 121.223 -0.392 0.000 2.079 49 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 49 L C 2.489 179.031 176.870 -0.547 0.000 1.081 49 L CA 1.378 55.906 54.840 -0.520 0.000 0.752 49 L CB -0.413 41.138 42.059 -0.847 0.000 0.896 49 L HN 0.154 nan 8.230 nan 0.000 0.433 50 R N -0.381 119.759 120.500 -0.599 0.000 2.081 50 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 50 R C 2.350 178.618 176.300 -0.053 0.000 1.131 50 R CA 1.488 57.474 56.100 -0.190 0.000 0.960 50 R CB -0.334 29.926 30.300 -0.067 0.000 0.856 50 R HN 0.485 nan 8.270 nan 0.000 0.436 51 Q N 0.010 119.758 119.800 -0.086 0.000 2.084 51 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 51 Q C 2.238 178.252 176.000 0.024 0.000 0.978 51 Q CA 1.535 57.322 55.803 -0.027 0.000 0.844 51 Q CB -0.025 28.687 28.738 -0.043 0.000 0.898 51 Q HN 0.168 nan 8.270 nan 0.000 0.426 52 V N 1.059 120.972 119.914 -0.001 0.000 2.295 52 V HA -0.297 3.822 4.120 -0.002 0.000 0.246 52 V C 2.293 178.432 176.094 0.075 0.000 1.049 52 V CA 1.843 64.167 62.300 0.041 0.000 1.024 52 V CB -1.084 30.736 31.823 -0.005 0.000 0.648 52 V HN 0.407 nan 8.190 nan 0.000 0.447 53 A N -0.654 122.216 122.820 0.082 0.000 1.908 53 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 53 A C 2.564 180.219 177.584 0.119 0.000 1.181 53 A CA 2.350 54.468 52.037 0.135 0.000 0.627 53 A CB -0.847 18.299 19.000 0.243 0.000 0.818 53 A HN 0.473 nan 8.150 nan 0.000 0.445 54 S N -1.623 114.142 115.700 0.108 0.000 2.368 54 S HA -0.233 4.236 4.470 -0.002 0.000 0.225 54 S C 1.914 176.589 174.600 0.125 0.000 1.030 54 S CA 1.646 59.901 58.200 0.093 0.000 0.999 54 S CB -0.557 62.679 63.200 0.059 0.000 0.844 54 S HN 0.795 nan 8.310 nan 0.000 0.459 55 H N 0.056 119.135 119.070 0.015 0.000 2.319 55 H HA -0.017 4.538 4.556 -0.002 0.000 0.299 55 H C 2.066 177.403 175.328 0.015 0.000 1.092 55 H CA 1.785 57.837 56.048 0.008 0.000 1.302 55 H CB -0.112 29.648 29.762 -0.002 0.000 1.373 55 H HN 0.401 nan 8.280 nan 0.000 0.497 56 I N 0.651 121.291 120.570 0.118 0.000 2.286 56 I HA -0.304 3.865 4.170 -0.002 0.000 0.248 56 I C 2.579 178.735 176.117 0.066 0.000 1.115 56 I CA 1.191 62.519 61.300 0.045 0.000 1.392 56 I CB -0.426 37.599 38.000 0.042 0.000 1.065 56 I HN 0.484 nan 8.210 nan 0.000 0.418 57 N N 0.809 119.559 118.700 0.082 0.000 2.142 57 N HA -0.198 4.540 4.740 -0.002 0.000 0.186 57 N C 1.710 177.258 175.510 0.063 0.000 1.023 57 N CA 1.116 54.205 53.050 0.066 0.000 0.852 57 N CB 0.156 38.682 38.487 0.064 0.000 0.998 57 N HN 0.314 nan 8.380 nan 0.000 0.424 58 E N 1.103 121.354 120.200 0.085 0.000 2.058 58 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 58 E C 1.714 178.358 176.600 0.074 0.000 0.997 58 E CA 1.074 57.521 56.400 0.079 0.000 0.801 58 E CB -0.275 29.488 29.700 0.105 0.000 0.746 58 E HN 0.572 nan 8.360 nan 0.000 0.450 59 E N -0.272 119.980 120.200 0.087 0.000 2.152 59 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 59 E C 1.808 178.420 176.600 0.019 0.000 0.983 59 E CA 1.589 58.015 56.400 0.043 0.000 0.818 59 E CB 0.098 29.803 29.700 0.007 0.000 0.758 59 E HN 0.324 nan 8.360 nan 0.000 0.467 60 T N -4.746 109.822 114.554 0.024 0.000 2.975 60 T HA 0.315 4.664 4.350 -0.002 0.000 0.261 60 T C 1.454 176.166 174.700 0.020 0.000 0.984 60 T CA 0.416 62.526 62.100 0.016 0.000 0.911 60 T CB 1.043 69.925 68.868 0.022 0.000 1.127 60 T HN 0.207 nan 8.240 nan 0.000 0.514 61 G N 1.777 110.592 108.800 0.026 0.000 2.162 61 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.260 61 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.260 61 G C 0.036 174.953 174.900 0.028 0.000 0.976 61 G CA 0.272 45.386 45.100 0.024 0.000 0.655 61 G HN 0.834 nan 8.290 nan 0.000 0.533 62 R N 0.212 120.734 120.500 0.036 0.000 2.513 62 R HA 0.542 4.881 4.340 -0.002 0.000 0.301 62 R C -0.742 175.590 176.300 0.054 0.000 0.968 62 R CA -0.628 55.497 56.100 0.042 0.000 0.872 62 R CB 1.135 31.462 30.300 0.046 0.000 1.177 62 R HN 0.265 nan 8.270 nan 0.000 0.444 63 Q N 5.537 125.370 119.800 0.054 0.000 2.340 63 Q HA 0.388 4.727 4.340 -0.002 0.000 0.259 63 Q C -2.171 173.876 176.000 0.079 0.000 0.964 63 Q CA -1.848 53.995 55.803 0.066 0.000 0.900 63 Q CB 1.412 30.183 28.738 0.054 0.000 1.228 63 Q HN 0.363 nan 8.270 nan 0.000 0.449 64 P HA 0.025 nan 4.420 nan 0.000 0.272 64 P C -1.044 176.322 177.300 0.110 0.000 1.223 64 P CA -0.128 63.047 63.100 0.125 0.000 0.784 64 P CB 0.684 32.464 31.700 0.133 0.000 0.923 65 Q N 1.140 120.999 119.800 0.098 0.000 2.306 65 Q HA 0.329 4.667 4.340 -0.002 0.000 0.241 65 Q C -0.453 175.529 176.000 -0.029 0.000 0.948 65 Q CA -0.125 55.630 55.803 -0.081 0.000 0.886 65 Q CB 1.068 29.758 28.738 -0.080 0.000 1.227 65 Q HN 0.589 nan 8.270 nan 0.000 0.457 66 W N 0.847 121.966 121.300 -0.302 0.000 2.864 66 W HA 0.691 5.349 4.660 -0.002 0.000 0.343 66 W C -1.893 174.311 176.519 -0.525 0.000 1.109 66 W CA -0.980 56.232 57.345 -0.222 0.000 1.192 66 W CB 0.595 30.000 29.460 -0.091 0.000 1.426 66 W HN 0.449 nan 8.180 nan 0.000 0.529 67 F N 2.110 122.278 119.950 0.364 0.000 2.565 67 F HA 0.445 4.970 4.527 -0.002 0.000 0.313 67 F C 0.140 176.126 175.800 0.309 0.000 1.091 67 F CA -1.199 56.943 58.000 0.237 0.000 0.915 67 F CB 1.788 40.853 39.000 0.108 0.000 1.208 67 F HN -0.031 nan 8.300 nan 0.000 0.453 68 I N 3.980 124.813 120.570 0.438 0.000 2.342 68 I HA 0.378 4.547 4.170 -0.002 0.000 0.291 68 I C -0.835 175.413 176.117 0.219 0.000 1.010 68 I CA -0.471 61.011 61.300 0.303 0.000 1.308 68 I CB 1.231 39.394 38.000 0.270 0.000 1.400 68 I HN 0.428 nan 8.210 nan 0.000 0.488 69 L N 6.841 128.162 121.223 0.164 0.000 2.580 69 L HA 0.402 4.741 4.340 -0.002 0.000 0.266 69 L C -1.001 175.925 176.870 0.093 0.000 0.955 69 L CA -0.281 54.630 54.840 0.117 0.000 0.886 69 L CB 1.708 43.829 42.059 0.103 0.000 1.263 69 L HN 0.420 nan 8.230 nan 0.000 0.406 70 D N 4.835 125.282 120.400 0.077 0.000 2.428 70 D HA 0.193 4.832 4.640 -0.002 0.000 0.221 70 D C 0.867 177.203 176.300 0.060 0.000 1.123 70 D CA -0.383 53.656 54.000 0.065 0.000 0.869 70 D CB 0.995 41.829 40.800 0.057 0.000 1.032 70 D HN 0.463 nan 8.370 nan 0.000 0.506 71 L N 3.733 124.994 121.223 0.063 0.000 2.450 71 L HA -0.056 4.283 4.340 -0.002 0.000 0.224 71 L C 1.994 178.898 176.870 0.055 0.000 1.149 71 L CA 0.817 55.693 54.840 0.060 0.000 0.816 71 L CB -0.825 41.274 42.059 0.067 0.000 0.932 71 L HN 0.579 nan 8.230 nan 0.000 0.449 72 L N -0.732 120.523 121.223 0.054 0.000 2.156 72 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 72 L C 2.134 179.033 176.870 0.049 0.000 1.095 72 L CA 1.661 56.532 54.840 0.051 0.000 0.770 72 L CB -0.382 41.706 42.059 0.048 0.000 0.914 72 L HN 0.408 nan 8.230 nan 0.000 0.439 73 T N -4.934 109.648 114.554 0.047 0.000 2.975 73 T HA 0.089 4.438 4.350 -0.002 0.000 0.257 73 T C 0.786 175.511 174.700 0.043 0.000 1.003 73 T CA -0.107 62.020 62.100 0.044 0.000 0.932 73 T CB -0.769 68.124 68.868 0.042 0.000 1.087 73 T HN 0.306 nan 8.240 nan 0.000 0.512 74 C N 3.640 122.966 119.300 0.043 0.000 2.700 74 C HA 0.697 5.156 4.460 -0.002 0.000 0.397 74 C C 1.159 176.168 174.990 0.032 0.000 1.301 74 C CA -0.387 58.653 59.018 0.037 0.000 2.219 74 C CB -0.108 27.653 27.740 0.035 0.000 2.699 74 C HN 0.632 nan 8.230 nan 0.000 0.669 75 T N -0.777 113.792 114.554 0.025 0.000 2.923 75 T HA 0.351 4.699 4.350 -0.002 0.000 0.281 75 T C 1.018 175.720 174.700 0.004 0.000 0.995 75 T CA 0.200 62.313 62.100 0.022 0.000 0.985 75 T CB 1.206 70.088 68.868 0.023 0.000 1.114 75 T HN 0.913 nan 8.240 nan 0.000 0.548 76 S N -0.429 115.271 115.700 0.001 0.000 2.370 76 S HA -0.161 4.308 4.470 -0.002 0.000 0.226 76 S C 1.846 176.433 174.600 -0.021 0.000 1.033 76 S CA 1.672 59.856 58.200 -0.027 0.000 1.011 76 S CB -0.775 62.416 63.200 -0.014 0.000 0.852 76 S HN 0.744 nan 8.310 nan 0.000 0.457 77 E N 0.640 120.838 120.200 -0.003 0.000 2.085 77 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 77 E C 1.939 178.537 176.600 -0.003 0.000 0.994 77 E CA 1.230 57.630 56.400 -0.001 0.000 0.801 77 E CB -0.261 29.444 29.700 0.008 0.000 0.743 77 E HN 0.514 nan 8.360 nan 0.000 0.453 78 N N 0.436 119.138 118.700 0.003 0.000 2.166 78 N HA -0.131 4.608 4.740 -0.002 0.000 0.186 78 N C 1.891 177.398 175.510 -0.005 0.000 1.019 78 N CA 0.906 53.961 53.050 0.009 0.000 0.856 78 N CB -0.565 37.935 38.487 0.022 0.000 0.993 78 N HN 0.210 nan 8.380 nan 0.000 0.426 79 C N 1.239 120.527 119.300 -0.020 0.000 2.440 79 C HA 0.006 4.465 4.460 -0.002 0.000 0.278 79 C C 2.638 177.597 174.990 -0.051 0.000 1.295 79 C CA 0.252 59.247 59.018 -0.039 0.000 1.738 79 C CB -0.677 27.024 27.740 -0.065 0.000 1.987 79 C HN 0.468 nan 8.230 nan 0.000 0.492 80 Q N 0.697 120.471 119.800 -0.044 0.000 2.079 80 Q HA -0.196 4.143 4.340 -0.002 0.000 0.200 80 Q C 2.166 178.143 176.000 -0.037 0.000 0.974 80 Q CA 1.456 57.234 55.803 -0.041 0.000 0.840 80 Q CB -0.498 28.223 28.738 -0.028 0.000 0.898 80 Q HN 0.754 nan 8.270 nan 0.000 0.430 81 Q N 0.476 120.261 119.800 -0.024 0.000 2.077 81 Q HA -0.145 4.194 4.340 -0.002 0.000 0.206 81 Q C 2.198 178.174 176.000 -0.041 0.000 0.989 81 Q CA 1.048 56.841 55.803 -0.018 0.000 0.853 81 Q CB -0.282 28.458 28.738 0.003 0.000 0.907 81 Q HN 0.273 nan 8.270 nan 0.000 0.418 82 L N 0.614 121.805 121.223 -0.055 0.000 2.046 82 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 82 L C 2.181 178.941 176.870 -0.183 0.000 1.077 82 L CA 2.039 56.809 54.840 -0.116 0.000 0.747 82 L CB -0.992 41.012 42.059 -0.091 0.000 0.896 82 L HN 0.224 nan 8.230 nan 0.000 0.432 83 A N -0.729 122.014 122.820 -0.128 0.000 1.933 83 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 83 A C 2.085 179.608 177.584 -0.102 0.000 1.175 83 A CA 1.275 53.236 52.037 -0.126 0.000 0.628 83 A CB -0.490 18.456 19.000 -0.090 0.000 0.814 83 A HN 0.546 nan 8.150 nan 0.000 0.444 84 Q N -0.196 119.560 119.800 -0.073 0.000 2.167 84 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 84 Q C 2.169 178.142 176.000 -0.046 0.000 0.970 84 Q CA 1.271 57.047 55.803 -0.046 0.000 0.855 84 Q CB -0.278 28.444 28.738 -0.027 0.000 0.911 84 Q HN 0.724 nan 8.270 nan 0.000 0.438 85 R N -0.385 120.070 120.500 -0.076 0.000 2.148 85 R HA -0.024 4.315 4.340 -0.002 0.000 0.223 85 R C 2.086 178.337 176.300 -0.082 0.000 1.088 85 R CA 0.571 56.639 56.100 -0.054 0.000 0.985 85 R CB -0.037 30.248 30.300 -0.025 0.000 0.880 85 R HN 0.194 nan 8.270 nan 0.000 0.451 86 I N 0.310 120.769 120.570 -0.186 0.000 2.286 86 I HA -0.168 4.001 4.170 -0.002 0.000 0.245 86 I C 2.353 178.525 176.117 0.092 0.000 1.104 86 I CA 1.072 62.339 61.300 -0.055 0.000 1.397 86 I CB -1.012 36.869 38.000 -0.199 0.000 1.072 86 I HN -0.088 nan 8.210 nan 0.000 0.417 87 V N 0.793 120.712 119.914 0.009 0.000 2.380 87 V HA -0.242 3.876 4.120 -0.002 0.000 0.251 87 V C 2.682 178.788 176.094 0.020 0.000 1.063 87 V CA 1.375 63.685 62.300 0.018 0.000 1.055 87 V CB -0.528 31.290 31.823 -0.008 0.000 0.657 87 V HN 0.210 nan 8.190 nan 0.000 0.455 88 V N -0.022 119.899 119.914 0.011 0.000 2.515 88 V HA -0.203 3.916 4.120 -0.002 0.000 0.250 88 V C 1.861 177.929 176.094 -0.043 0.000 1.058 88 V CA 2.186 64.481 62.300 -0.008 0.000 1.064 88 V CB -0.748 31.074 31.823 -0.001 0.000 0.675 88 V HN 0.636 nan 8.190 nan 0.000 0.461 89 N N -2.221 116.452 118.700 -0.046 0.000 2.322 89 N HA 0.127 4.865 4.740 -0.002 0.000 0.181 89 N C -0.628 174.498 175.510 -0.639 0.000 1.088 89 N CA 0.090 52.961 53.050 -0.299 0.000 0.885 89 N CB 0.605 38.929 38.487 -0.272 0.000 1.013 89 N HN 0.425 nan 8.380 nan 0.000 0.472 90 Y N -0.804 119.493 120.300 -0.005 0.000 2.504 90 Y HA 0.310 4.859 4.550 -0.002 0.000 0.344 90 Y C -1.986 173.900 175.900 -0.023 0.000 1.023 90 Y CA -1.748 56.346 58.100 -0.011 0.000 1.020 90 Y CB 1.918 40.368 38.460 -0.016 0.000 1.282 90 Y HN -0.123 nan 8.280 nan 0.000 0.454 91 P HA 0.045 nan 4.420 nan 0.000 0.240 91 P C -0.521 176.805 177.300 0.043 0.000 1.190 91 P CA 0.843 63.975 63.100 0.053 0.000 0.781 91 P CB 0.989 32.707 31.700 0.030 0.000 0.931 92 R N -1.721 118.813 120.500 0.057 0.000 2.752 92 R HA 0.560 4.898 4.340 -0.002 0.000 0.277 92 R C -1.823 174.462 176.300 -0.025 0.000 1.024 92 R CA -1.005 55.097 56.100 0.003 0.000 0.866 92 R CB 0.317 30.611 30.300 -0.010 0.000 1.278 92 R HN -0.175 nan 8.270 nan 0.000 0.473 93 L N 1.223 122.402 121.223 -0.074 0.000 2.356 93 L HA 0.383 4.722 4.340 -0.002 0.000 0.277 93 L C -0.060 176.738 176.870 -0.120 0.000 0.996 93 L CA -0.699 54.068 54.840 -0.121 0.000 0.822 93 L CB 2.105 44.068 42.059 -0.160 0.000 1.256 93 L HN 0.731 nan 8.230 nan 0.000 0.413 94 D N 2.121 122.446 120.400 -0.124 0.000 2.327 94 D HA 0.129 4.768 4.640 -0.002 0.000 0.205 94 D C 0.694 176.892 176.300 -0.170 0.000 0.989 94 D CA 0.498 54.420 54.000 -0.130 0.000 0.873 94 D CB 1.228 41.959 40.800 -0.115 0.000 0.955 94 D HN 0.654 nan 8.370 nan 0.000 0.515 95 G N -0.106 108.578 108.800 -0.193 0.000 2.733 95 G HA2 0.491 4.449 3.960 -0.002 0.000 0.297 95 G HA3 0.491 4.449 3.960 -0.002 0.000 0.297 95 G C -1.554 173.209 174.900 -0.227 0.000 1.422 95 G CA -0.332 44.634 45.100 -0.224 0.000 0.942 95 G HN -0.069 nan 8.290 nan 0.000 0.510 96 V N 1.614 121.371 119.914 -0.260 0.000 2.569 96 V HA 0.503 4.622 4.120 -0.002 0.000 0.301 96 V C -0.996 174.891 176.094 -0.347 0.000 1.044 96 V CA -0.709 61.394 62.300 -0.329 0.000 0.874 96 V CB 1.643 33.203 31.823 -0.438 0.000 1.002 96 V HN 0.756 nan 8.190 nan 0.000 0.424 97 L N 5.235 126.320 121.223 -0.230 0.000 2.276 97 L HA 0.572 4.911 4.340 -0.002 0.000 0.286 97 L C -0.278 176.514 176.870 -0.131 0.000 1.024 97 L CA 0.046 54.823 54.840 -0.105 0.000 0.826 97 L CB 0.794 42.935 42.059 0.137 0.000 1.211 97 L HN 0.576 nan 8.230 nan 0.000 0.422 98 H N 4.304 123.313 119.070 -0.102 0.000 2.969 98 H HA 0.166 4.720 4.556 -0.002 0.000 0.269 98 H C 0.198 175.557 175.328 0.053 0.000 1.223 98 H CA 0.180 56.201 56.048 -0.045 0.000 1.400 98 H CB 0.632 30.333 29.762 -0.102 0.000 1.500 98 H HN 0.747 nan 8.280 nan 0.000 0.486 99 N N 2.182 120.991 118.700 0.182 0.000 2.294 99 N HA 0.051 4.790 4.740 -0.002 0.000 0.186 99 N C 0.367 175.966 175.510 0.148 0.000 1.107 99 N CA -0.102 53.048 53.050 0.166 0.000 0.884 99 N CB 0.547 39.111 38.487 0.128 0.000 1.030 99 N HN 0.485 nan 8.380 nan 0.000 0.482 100 A N -0.281 122.625 122.820 0.144 0.000 2.483 100 A HA 0.565 4.884 4.320 -0.002 0.000 0.238 100 A C 0.674 178.336 177.584 0.130 0.000 1.070 100 A CA 0.623 52.733 52.037 0.121 0.000 0.770 100 A CB -0.271 18.800 19.000 0.120 0.000 1.008 100 A HN 0.454 nan 8.150 nan 0.000 0.497 101 G N -0.776 108.097 108.800 0.122 0.000 2.368 101 G HA2 0.560 4.519 3.960 -0.002 0.000 0.293 101 G HA3 0.560 4.519 3.960 -0.002 0.000 0.293 101 G C -1.956 173.028 174.900 0.141 0.000 1.467 101 G CA -0.413 44.773 45.100 0.144 0.000 0.804 101 G HN 1.510 nan 8.290 nan 0.000 0.535 102 L N 0.306 121.631 121.223 0.169 0.000 2.436 102 L HA 0.683 5.022 4.340 -0.002 0.000 0.268 102 L C 0.594 177.573 176.870 0.182 0.000 0.974 102 L CA -0.770 54.147 54.840 0.129 0.000 0.826 102 L CB 1.944 44.057 42.059 0.090 0.000 1.291 102 L HN 0.681 nan 8.230 nan 0.000 0.406 103 L N 4.532 125.785 121.223 0.049 0.000 2.068 103 L HA 0.518 4.857 4.340 -0.002 0.000 0.204 103 L C 1.219 178.088 176.870 -0.002 0.000 1.076 103 L CA 1.838 56.614 54.840 -0.106 0.000 0.753 103 L CB -0.834 41.097 42.059 -0.212 0.000 0.910 103 L HN 0.996 nan 8.230 nan 0.000 0.439 104 G N -0.589 108.209 108.800 -0.003 0.000 2.539 104 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.256 104 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.256 104 G C -0.658 174.219 174.900 -0.038 0.000 1.233 104 G CA 0.059 45.161 45.100 0.004 0.000 0.936 104 G HN 0.385 nan 8.290 nan 0.000 0.571 105 D N 0.208 120.599 120.400 -0.015 0.000 2.304 105 D HA 0.478 5.117 4.640 -0.002 0.000 0.250 105 D C 0.278 176.503 176.300 -0.124 0.000 1.107 105 D CA -0.000 53.969 54.000 -0.052 0.000 0.885 105 D CB 1.607 42.411 40.800 0.006 0.000 1.192 105 D HN 0.435 nan 8.370 nan 0.000 0.436 106 V N 3.273 123.049 119.914 -0.230 0.000 2.275 106 V HA 0.404 4.523 4.120 -0.002 0.000 0.272 106 V C 0.188 176.113 176.094 -0.282 0.000 1.028 106 V CA -0.432 61.631 62.300 -0.394 0.000 0.810 106 V CB 0.107 31.526 31.823 -0.673 0.000 1.043 106 V HN 0.851 nan 8.190 nan 0.000 0.453 107 C N 3.809 122.994 119.300 -0.192 0.000 3.231 107 C HA 0.680 5.139 4.460 -0.002 0.000 0.343 107 C C -3.127 171.829 174.990 -0.055 0.000 1.349 107 C CA -1.426 57.522 59.018 -0.116 0.000 1.209 107 C CB 1.433 29.128 27.740 -0.075 0.000 1.475 107 C HN 0.518 nan 8.230 nan 0.000 0.460 111 E N 1.188 121.386 120.200 -0.003 0.000 2.526 111 E HA 0.259 4.608 4.350 -0.002 0.000 0.208 111 E C -0.283 176.326 176.600 0.015 0.000 0.997 111 E CA -0.293 56.105 56.400 -0.002 0.000 0.961 111 E CB 0.286 29.980 29.700 -0.010 0.000 1.030 111 E HN 0.424 nan 8.360 nan 0.000 0.483 112 Q N 1.783 121.607 119.800 0.041 0.000 2.300 112 Q HA 0.016 4.355 4.340 -0.002 0.000 0.280 112 Q C -0.012 176.035 176.000 0.079 0.000 1.033 112 Q CA 0.248 56.110 55.803 0.097 0.000 0.903 112 Q CB 0.444 29.308 28.738 0.209 0.000 1.195 112 Q HN 0.144 nan 8.270 nan 0.000 0.386 113 N N 3.940 122.695 118.700 0.091 0.000 2.442 113 N HA 0.049 4.788 4.740 -0.002 0.000 0.265 113 N C -2.023 173.556 175.510 0.114 0.000 1.138 113 N CA -1.493 51.601 53.050 0.074 0.000 0.956 113 N CB 1.138 39.662 38.487 0.061 0.000 1.067 113 N HN 0.182 nan 8.380 nan 0.000 0.474 114 P HA -0.041 nan 4.420 nan 0.000 0.221 114 P C 0.887 178.264 177.300 0.128 0.000 1.150 114 P CA 0.919 64.054 63.100 0.058 0.000 0.800 114 P CB 0.496 32.180 31.700 -0.027 0.000 0.787 115 Q N -0.643 119.215 119.800 0.097 0.000 2.079 115 Q HA -0.087 4.252 4.340 -0.002 0.000 0.200 115 Q C 2.078 178.154 176.000 0.128 0.000 0.974 115 Q CA 1.298 57.160 55.803 0.099 0.000 0.840 115 Q CB -1.389 27.387 28.738 0.064 0.000 0.898 115 Q HN 0.045 nan 8.270 nan 0.000 0.430 116 V N -0.091 119.901 119.914 0.129 0.000 2.343 116 V HA -0.234 3.884 4.120 -0.002 0.000 0.247 116 V C 1.817 178.012 176.094 0.170 0.000 1.051 116 V CA 1.619 63.992 62.300 0.121 0.000 1.036 116 V CB -0.759 31.121 31.823 0.094 0.000 0.654 116 V HN 0.585 nan 8.190 nan 0.000 0.451 117 W N 1.190 122.509 121.300 0.033 0.000 2.335 117 W HA -0.232 4.427 4.660 -0.002 0.000 0.311 117 W C 2.291 178.836 176.519 0.043 0.000 1.213 117 W CA 2.228 59.597 57.345 0.041 0.000 1.274 117 W CB -0.434 29.043 29.460 0.029 0.000 1.148 117 W HN 0.344 nan 8.180 nan 0.000 0.498 118 Q N -0.227 119.800 119.800 0.379 0.000 2.119 118 Q HA -0.190 4.148 4.340 -0.002 0.000 0.201 118 Q C 1.702 177.777 176.000 0.126 0.000 0.972 118 Q CA 1.725 57.684 55.803 0.260 0.000 0.847 118 Q CB -0.390 28.466 28.738 0.198 0.000 0.903 118 Q HN 0.176 nan 8.270 nan 0.000 0.433 119 D N 0.256 120.717 120.400 0.101 0.000 2.117 119 D HA -0.077 4.562 4.640 -0.002 0.000 0.197 119 D C 0.997 177.320 176.300 0.039 0.000 0.987 119 D CA 0.504 54.543 54.000 0.066 0.000 0.829 119 D CB -0.180 40.658 40.800 0.063 0.000 0.961 119 D HN -0.033 nan 8.370 nan 0.000 0.460 123 I N -1.213 119.384 120.570 0.045 0.000 2.494 123 I HA 0.263 4.431 4.170 -0.002 0.000 0.250 123 I C 1.557 177.700 176.117 0.044 0.000 1.112 123 I CA 1.225 62.556 61.300 0.051 0.000 1.438 123 I CB -0.386 37.649 38.000 0.059 0.000 1.111 123 I HN 0.086 nan 8.210 nan 0.000 0.431 124 N N 0.989 119.707 118.700 0.029 0.000 2.270 124 N HA -0.041 4.698 4.740 -0.002 0.000 0.181 124 N C 1.568 177.074 175.510 -0.007 0.000 1.016 124 N CA 1.150 54.207 53.050 0.012 0.000 0.870 124 N CB 0.317 38.787 38.487 -0.029 0.000 0.979 124 N HN 0.235 nan 8.380 nan 0.000 0.431 125 V N 0.466 120.380 119.914 -0.001 0.000 2.870 125 V HA 0.045 4.163 4.120 -0.002 0.000 0.232 125 V C 1.431 177.575 176.094 0.082 0.000 1.161 125 V CA 0.579 62.882 62.300 0.005 0.000 1.204 125 V CB -0.410 31.400 31.823 -0.022 0.000 1.003 125 V HN 0.128 nan 8.190 nan 0.000 0.499 126 N N 1.533 120.292 118.700 0.099 0.000 2.106 126 N HA -0.069 4.670 4.740 -0.002 0.000 0.188 126 N C 1.740 177.365 175.510 0.192 0.000 1.029 126 N CA 1.814 54.977 53.050 0.187 0.000 0.848 126 N CB -0.520 38.053 38.487 0.143 0.000 1.007 126 N HN 0.477 nan 8.380 nan 0.000 0.423 127 A N 0.018 122.898 122.820 0.099 0.000 2.016 127 A HA 0.000 4.319 4.320 -0.002 0.000 0.217 127 A C 2.269 179.867 177.584 0.025 0.000 1.162 127 A CA 1.355 53.424 52.037 0.053 0.000 0.662 127 A CB -0.751 18.279 19.000 0.049 0.000 0.812 127 A HN 0.251 nan 8.150 nan 0.000 0.450 128 T N -0.148 114.422 114.554 0.028 0.000 2.777 128 T HA 0.023 4.372 4.350 -0.002 0.000 0.266 128 T C 0.815 175.509 174.700 -0.009 0.000 1.040 128 T CA 0.986 63.046 62.100 -0.067 0.000 1.141 128 T CB -0.422 68.398 68.868 -0.081 0.000 0.868 128 T HN 0.494 nan 8.240 nan 0.000 0.444 132 T N 0.097 114.688 114.554 0.061 0.000 2.684 132 T HA -0.244 4.105 4.350 -0.002 0.000 0.267 132 T C 1.472 176.172 174.700 0.001 0.000 1.036 132 T CA 2.248 64.424 62.100 0.126 0.000 1.148 132 T CB -0.170 68.862 68.868 0.272 0.000 0.863 132 T HN 0.496 nan 8.240 nan 0.000 0.436 133 Q N 0.481 120.211 119.800 -0.116 0.000 2.135 133 Q HA -0.120 4.219 4.340 -0.002 0.000 0.204 133 Q C 2.418 178.371 176.000 -0.079 0.000 0.981 133 Q CA 1.525 57.269 55.803 -0.100 0.000 0.856 133 Q CB -0.281 28.297 28.738 -0.267 0.000 0.902 133 Q HN 0.555 nan 8.270 nan 0.000 0.425 134 A N 0.326 123.080 122.820 -0.110 0.000 1.969 134 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 134 A C 1.831 179.373 177.584 -0.071 0.000 1.169 134 A CA 0.921 52.908 52.037 -0.082 0.000 0.635 134 A CB -0.301 18.646 19.000 -0.088 0.000 0.810 134 A HN 0.443 nan 8.150 nan 0.000 0.445 135 L N -0.715 120.463 121.223 -0.074 0.000 2.567 135 L HA 0.121 4.459 4.340 -0.002 0.000 0.225 135 L C 2.011 178.823 176.870 -0.096 0.000 1.119 135 L CA -0.102 54.683 54.840 -0.092 0.000 0.871 135 L CB -0.265 41.725 42.059 -0.115 0.000 1.036 135 L HN 0.318 nan 8.230 nan 0.000 0.459 136 L N 0.625 121.800 121.223 -0.080 0.000 2.013 136 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 136 L C -0.143 176.674 176.870 -0.088 0.000 1.073 136 L CA 1.750 56.523 54.840 -0.111 0.000 0.753 136 L CB -1.556 40.465 42.059 -0.064 0.000 0.890 136 L HN 0.245 nan 8.230 nan 0.000 0.432 137 P HA -0.171 nan 4.420 nan 0.000 0.217 137 P C 1.915 179.189 177.300 -0.043 0.000 1.150 137 P CA 1.331 64.415 63.100 -0.026 0.000 0.832 137 P CB 0.082 31.774 31.700 -0.013 0.000 0.787 138 L N -1.570 119.617 121.223 -0.060 0.000 2.046 138 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 138 L C 2.444 179.266 176.870 -0.081 0.000 1.077 138 L CA 1.287 56.089 54.840 -0.064 0.000 0.747 138 L CB -0.834 41.177 42.059 -0.080 0.000 0.896 138 L HN -0.056 nan 8.230 nan 0.000 0.432 139 L N -0.807 120.349 121.223 -0.112 0.000 2.141 139 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 139 L C 2.289 179.091 176.870 -0.113 0.000 1.094 139 L CA 0.947 55.706 54.840 -0.135 0.000 0.763 139 L CB -0.237 41.709 42.059 -0.188 0.000 0.908 139 L HN 0.263 nan 8.230 nan 0.000 0.437 140 L N -0.630 120.535 121.223 -0.096 0.000 2.465 140 L HA -0.159 4.180 4.340 -0.002 0.000 0.224 140 L C 2.156 179.008 176.870 -0.030 0.000 1.145 140 L CA 0.876 55.684 54.840 -0.053 0.000 0.834 140 L CB -0.272 41.779 42.059 -0.012 0.000 0.944 140 L HN 0.188 nan 8.230 nan 0.000 0.451 141 K N -0.814 119.565 120.400 -0.036 0.000 2.418 141 K HA 0.018 4.337 4.320 -0.002 0.000 0.195 141 K C 1.120 177.704 176.600 -0.028 0.000 1.035 141 K CA -0.076 56.197 56.287 -0.023 0.000 1.003 141 K CB 0.226 32.716 32.500 -0.018 0.000 0.793 141 K HN 0.081 nan 8.250 nan 0.000 0.494 142 S N 1.012 116.686 115.700 -0.044 0.000 2.584 142 S HA -0.038 4.430 4.470 -0.002 0.000 0.270 142 S C 0.621 175.198 174.600 -0.039 0.000 1.346 142 S CA -0.503 57.668 58.200 -0.048 0.000 1.018 142 S CB 0.698 63.854 63.200 -0.073 0.000 0.899 142 S HN 0.078 nan 8.310 nan 0.000 0.542 143 D N 1.837 122.215 120.400 -0.037 0.000 2.219 143 D HA 0.149 4.788 4.640 -0.002 0.000 0.205 143 D C 0.425 176.702 176.300 -0.038 0.000 0.970 143 D CA 1.317 55.298 54.000 -0.031 0.000 0.851 143 D CB 0.045 40.828 40.800 -0.027 0.000 0.943 143 D HN 0.579 nan 8.370 nan 0.000 0.488 144 A N 0.133 122.920 122.820 -0.055 0.000 3.330 144 A HA 0.526 4.845 4.320 -0.002 0.000 0.256 144 A C 0.463 177.992 177.584 -0.091 0.000 1.185 144 A CA -0.244 51.753 52.037 -0.066 0.000 0.940 144 A CB 0.114 19.071 19.000 -0.072 0.000 1.397 144 A HN 0.050 nan 8.150 nan 0.000 0.678 145 G N 0.353 109.097 108.800 -0.094 0.000 2.491 145 G HA2 0.449 4.407 3.960 -0.002 0.000 0.242 145 G HA3 0.449 4.407 3.960 -0.002 0.000 0.242 145 G C 0.122 174.939 174.900 -0.137 0.000 1.266 145 G CA 0.513 45.539 45.100 -0.123 0.000 0.844 145 G HN 0.919 nan 8.290 nan 0.000 0.571 146 S N 0.568 116.170 115.700 -0.164 0.000 2.552 146 S HA 0.516 4.985 4.470 -0.002 0.000 0.314 146 S C -0.950 173.538 174.600 -0.188 0.000 1.099 146 S CA -0.719 57.379 58.200 -0.169 0.000 1.070 146 S CB 1.065 64.146 63.200 -0.198 0.000 0.998 146 S HN 0.644 nan 8.310 nan 0.000 0.474 147 L N 6.468 127.592 121.223 -0.166 0.000 2.333 147 L HA 0.799 5.138 4.340 -0.002 0.000 0.280 147 L C -1.459 175.282 176.870 -0.215 0.000 1.004 147 L CA -0.358 54.344 54.840 -0.228 0.000 0.820 147 L CB 1.624 43.573 42.059 -0.184 0.000 1.247 147 L HN 0.464 nan 8.230 nan 0.000 0.416 148 V N 5.719 125.448 119.914 -0.308 0.000 2.577 148 V HA 0.507 4.626 4.120 -0.002 0.000 0.303 148 V C -0.504 175.436 176.094 -0.256 0.000 1.042 148 V CA -0.423 61.771 62.300 -0.176 0.000 0.872 148 V CB 1.476 33.237 31.823 -0.103 0.000 0.998 148 V HN 0.569 nan 8.190 nan 0.000 0.423 149 F N 1.200 121.210 119.950 0.099 0.000 2.450 149 F HA 0.614 5.140 4.527 -0.002 0.000 0.328 149 F C 0.888 176.726 175.800 0.063 0.000 1.068 149 F CA -0.566 57.501 58.000 0.112 0.000 1.007 149 F CB 1.717 40.746 39.000 0.049 0.000 1.251 149 F HN 0.295 nan 8.300 nan 0.000 0.492 150 T N 0.939 115.654 114.554 0.268 0.000 2.749 150 T HA 0.409 4.758 4.350 -0.002 0.000 0.287 150 T C -0.132 174.632 174.700 0.106 0.000 0.970 150 T CA -0.410 61.792 62.100 0.170 0.000 0.980 150 T CB 1.445 70.425 68.868 0.187 0.000 0.924 150 T HN 0.597 nan 8.240 nan 0.000 0.456 151 S N 2.265 117.998 115.700 0.054 0.000 2.694 151 S HA 0.893 5.361 4.470 -0.002 0.000 0.286 151 S C -0.479 174.108 174.600 -0.022 0.000 1.080 151 S CA -0.532 57.648 58.200 -0.034 0.000 0.953 151 S CB 1.415 64.570 63.200 -0.075 0.000 1.313 151 S HN 0.718 nan 8.310 nan 0.000 0.555 152 S N -0.875 114.778 115.700 -0.079 0.000 2.578 152 S HA 0.343 4.812 4.470 -0.002 0.000 0.272 152 S C 0.707 175.235 174.600 -0.120 0.000 1.145 152 S CA 0.263 58.433 58.200 -0.049 0.000 0.835 152 S CB 0.720 63.919 63.200 -0.001 0.000 1.104 152 S HN 1.027 nan 8.310 nan 0.000 0.458 153 S N 1.487 117.116 115.700 -0.117 0.000 2.400 153 S HA -0.125 4.343 4.470 -0.002 0.000 0.232 153 S C 1.828 176.325 174.600 -0.172 0.000 1.025 153 S CA 1.714 59.832 58.200 -0.137 0.000 0.993 153 S CB -1.256 61.874 63.200 -0.116 0.000 0.808 153 S HN 1.573 nan 8.310 nan 0.000 0.478 154 V N -0.720 119.061 119.914 -0.222 0.000 3.510 154 V HA 0.439 4.558 4.120 -0.002 0.000 0.270 154 V C 1.855 177.924 176.094 -0.041 0.000 1.201 154 V CA 0.772 62.983 62.300 -0.149 0.000 1.166 154 V CB -1.137 30.513 31.823 -0.288 0.000 0.825 154 V HN 0.475 nan 8.190 nan 0.000 0.484 155 G N 0.268 108.930 108.800 -0.231 0.000 2.880 155 G HA2 0.075 4.033 3.960 -0.002 0.000 0.209 155 G HA3 0.075 4.033 3.960 -0.002 0.000 0.209 155 G C 1.559 175.833 174.900 -1.043 0.000 1.157 155 G CA 0.122 44.942 45.100 -0.466 0.000 0.779 155 G HN 0.506 nan 8.290 nan 0.000 0.539 156 R N -1.215 118.892 120.500 -0.654 0.000 2.225 156 R HA 0.309 4.647 4.340 -0.002 0.000 0.194 156 R C 0.795 176.946 176.300 -0.249 0.000 0.949 156 R CA 0.158 55.926 56.100 -0.553 0.000 1.088 156 R CB 0.374 30.510 30.300 -0.273 0.000 1.106 156 R HN 0.348 nan 8.270 nan 0.000 0.566 157 Q N -0.002 119.792 119.800 -0.009 0.000 2.269 157 Q HA 0.466 4.805 4.340 -0.002 0.000 0.263 157 Q C -0.953 175.207 176.000 0.267 0.000 0.983 157 Q CA -0.708 55.221 55.803 0.209 0.000 0.777 157 Q CB 1.824 30.613 28.738 0.084 0.000 1.273 157 Q HN 0.260 nan 8.270 nan 0.000 0.440 158 G N 3.166 112.176 108.800 0.349 0.000 2.442 158 G HA2 0.436 4.395 3.960 -0.002 0.000 0.249 158 G HA3 0.436 4.395 3.960 -0.002 0.000 0.249 158 G C -0.667 174.323 174.900 0.150 0.000 1.263 158 G CA -0.252 44.975 45.100 0.212 0.000 0.846 158 G HN 0.610 nan 8.290 nan 0.000 0.555 159 R N 0.347 120.959 120.500 0.187 0.000 2.795 159 R HA 0.584 4.923 4.340 -0.002 0.000 0.275 159 R C 0.171 176.663 176.300 0.319 0.000 0.981 159 R CA -0.701 55.537 56.100 0.230 0.000 0.917 159 R CB 1.975 32.410 30.300 0.225 0.000 1.202 159 R HN 0.758 nan 8.270 nan 0.000 0.469 160 A N 1.649 124.608 122.820 0.230 0.000 2.587 160 A HA -0.022 4.297 4.320 -0.002 0.000 0.235 160 A C 0.134 177.819 177.584 0.168 0.000 1.044 160 A CA 1.089 53.228 52.037 0.170 0.000 0.754 160 A CB -0.442 18.622 19.000 0.106 0.000 0.968 160 A HN 1.085 nan 8.150 nan 0.000 0.509 161 N N -0.296 118.447 118.700 0.071 0.000 2.965 161 N HA -0.232 4.507 4.740 -0.002 0.000 0.232 161 N C 0.025 175.429 175.510 -0.177 0.000 0.913 161 N CA 1.680 54.677 53.050 -0.089 0.000 0.981 161 N CB -1.224 37.127 38.487 -0.227 0.000 1.077 161 N HN 0.788 nan 8.380 nan 0.000 0.589 162 W N 1.894 123.229 121.300 0.059 0.000 3.290 162 W HA 0.338 4.997 4.660 -0.002 0.000 0.287 162 W C 1.968 178.545 176.519 0.098 0.000 1.288 162 W CA 0.698 58.094 57.345 0.084 0.000 1.725 162 W CB -0.159 29.378 29.460 0.129 0.000 1.103 162 W HN 0.341 nan 8.180 nan 0.000 0.670 163 G N 1.931 110.887 108.800 0.259 0.000 2.698 163 G HA2 -0.475 3.484 3.960 -0.002 0.000 0.346 163 G HA3 -0.475 3.484 3.960 -0.002 0.000 0.346 163 G C 1.424 176.321 174.900 -0.006 0.000 1.287 163 G CA 1.924 47.175 45.100 0.251 0.000 0.990 163 G HN 0.451 nan 8.290 nan 0.000 0.545 164 A N -1.854 120.771 122.820 -0.326 0.000 1.969 164 A HA 0.130 4.449 4.320 -0.002 0.000 0.218 164 A C 2.199 179.556 177.584 -0.379 0.000 1.169 164 A CA 2.332 53.765 52.037 -1.007 0.000 0.635 164 A CB -0.513 17.883 19.000 -1.006 0.000 0.810 164 A HN 1.082 nan 8.150 nan 0.000 0.445 165 Y N 0.707 120.917 120.300 -0.149 0.000 2.128 165 Y HA -0.158 4.391 4.550 -0.002 0.000 0.284 165 Y C 2.703 178.626 175.900 0.039 0.000 1.154 165 Y CA 1.302 59.406 58.100 0.006 0.000 1.149 165 Y CB -0.607 37.977 38.460 0.207 0.000 0.976 165 Y HN 0.316 nan 8.280 nan 0.000 0.505 166 A N 0.280 123.204 122.820 0.173 0.000 1.883 166 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 166 A C 2.452 180.078 177.584 0.070 0.000 1.186 166 A CA 2.141 54.255 52.037 0.128 0.000 0.624 166 A CB -1.569 17.572 19.000 0.235 0.000 0.822 166 A HN 0.590 nan 8.150 nan 0.000 0.444 167 A N 0.253 123.038 122.820 -0.059 0.000 1.908 167 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 167 A C 2.539 180.078 177.584 -0.074 0.000 1.181 167 A CA 2.576 54.567 52.037 -0.077 0.000 0.627 167 A CB -1.008 17.913 19.000 -0.132 0.000 0.818 167 A HN 1.086 nan 8.150 nan 0.000 0.445 168 S N -0.844 114.741 115.700 -0.191 0.000 2.406 168 S HA -0.091 4.378 4.470 -0.002 0.000 0.228 168 S C 1.761 176.253 174.600 -0.180 0.000 1.020 168 S CA 1.268 59.355 58.200 -0.189 0.000 0.965 168 S CB -0.137 62.923 63.200 -0.233 0.000 0.798 168 S HN 0.428 nan 8.310 nan 0.000 0.488 169 K N 0.374 120.636 120.400 -0.229 0.000 2.243 169 K HA 0.254 4.573 4.320 -0.002 0.000 0.201 169 K C 1.529 178.043 176.600 -0.143 0.000 1.051 169 K CA 0.404 56.546 56.287 -0.241 0.000 0.970 169 K CB -0.709 31.562 32.500 -0.382 0.000 0.755 169 K HN 0.443 nan 8.250 nan 0.000 0.465 170 F N 1.822 121.670 119.950 -0.171 0.000 2.134 170 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 170 F C 2.409 178.130 175.800 -0.133 0.000 1.097 170 F CA 1.395 59.319 58.000 -0.125 0.000 1.264 170 F CB -0.624 38.325 39.000 -0.086 0.000 1.001 170 F HN 0.009 nan 8.300 nan 0.000 0.479 171 A N -0.745 122.107 122.820 0.053 0.000 1.940 171 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 171 A C 2.229 179.733 177.584 -0.132 0.000 1.176 171 A CA 2.314 54.328 52.037 -0.038 0.000 0.631 171 A CB -1.307 17.662 19.000 -0.052 0.000 0.814 171 A HN 0.365 nan 8.150 nan 0.000 0.446 172 T N -0.054 114.400 114.554 -0.168 0.000 2.708 172 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 172 T C 1.818 176.334 174.700 -0.306 0.000 1.037 172 T CA 1.438 63.378 62.100 -0.268 0.000 1.146 172 T CB -0.238 68.513 68.868 -0.195 0.000 0.865 172 T HN 0.501 nan 8.240 nan 0.000 0.435 173 E N 0.956 121.020 120.200 -0.227 0.000 2.085 173 E HA -0.021 4.328 4.350 -0.002 0.000 0.194 173 E C 1.578 178.066 176.600 -0.186 0.000 0.994 173 E CA 0.563 56.834 56.400 -0.214 0.000 0.801 173 E CB -0.707 28.844 29.700 -0.248 0.000 0.743 173 E HN 0.515 nan 8.360 nan 0.000 0.453 178 V N 1.961 121.855 119.914 -0.033 0.000 2.295 178 V HA -0.255 3.863 4.120 -0.002 0.000 0.246 178 V C 2.163 178.281 176.094 0.040 0.000 1.049 178 V CA 2.111 64.403 62.300 -0.013 0.000 1.024 178 V CB -0.475 31.330 31.823 -0.030 0.000 0.648 178 V HN 0.258 nan 8.190 nan 0.000 0.447 179 L N -0.089 121.191 121.223 0.095 0.000 2.046 179 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 179 L C 2.713 179.730 176.870 0.245 0.000 1.077 179 L CA 1.569 56.554 54.840 0.240 0.000 0.747 179 L CB -0.758 41.477 42.059 0.293 0.000 0.896 179 L HN 0.353 nan 8.230 nan 0.000 0.432 180 A N -0.297 122.613 122.820 0.149 0.000 1.902 180 A HA -0.295 4.024 4.320 -0.002 0.000 0.217 180 A C 1.978 179.609 177.584 0.079 0.000 1.181 180 A CA 2.171 54.281 52.037 0.121 0.000 0.623 180 A CB -0.645 18.395 19.000 0.066 0.000 0.818 180 A HN 0.420 nan 8.150 nan 0.000 0.443 181 D N -0.365 120.057 120.400 0.035 0.000 2.097 181 D HA -0.142 4.496 4.640 -0.002 0.000 0.195 181 D C 1.912 178.187 176.300 -0.042 0.000 0.989 181 D CA 1.584 55.581 54.000 -0.005 0.000 0.827 181 D CB -0.218 40.570 40.800 -0.020 0.000 0.966 181 D HN 0.621 nan 8.370 nan 0.000 0.456 182 E N -1.490 118.664 120.200 -0.077 0.000 2.268 182 E HA -0.144 4.205 4.350 -0.002 0.000 0.195 182 E C 0.685 177.002 176.600 -0.473 0.000 0.995 182 E CA 0.557 56.789 56.400 -0.279 0.000 0.836 182 E CB 0.035 29.508 29.700 -0.378 0.000 0.763 182 E HN 0.504 nan 8.360 nan 0.000 0.491 183 Y N 0.681 120.992 120.300 0.018 0.000 2.696 183 Y HA 0.177 4.725 4.550 -0.002 0.000 0.260 183 Y C 0.122 176.025 175.900 0.005 0.000 1.165 183 Y CA -0.545 57.564 58.100 0.014 0.000 1.189 183 Y CB 0.473 38.948 38.460 0.024 0.000 1.180 183 Y HN -0.158 nan 8.280 nan 0.000 0.538 184 Q N 0.804 120.646 119.800 0.069 0.000 2.304 184 Q HA -0.106 4.233 4.340 -0.002 0.000 0.301 184 Q C 0.340 176.366 176.000 0.043 0.000 1.063 184 Q CA 0.639 56.468 55.803 0.045 0.000 0.947 184 Q CB 0.390 29.134 28.738 0.011 0.000 1.201 184 Q HN 0.338 nan 8.270 nan 0.000 0.389 185 Q N 0.159 119.980 119.800 0.035 0.000 2.348 185 Q HA -0.291 4.048 4.340 -0.002 0.000 0.221 185 Q C 0.195 176.220 176.000 0.042 0.000 0.735 185 Q CA 1.990 57.809 55.803 0.027 0.000 1.351 185 Q CB -0.838 27.910 28.738 0.017 0.000 1.640 185 Q HN 0.707 nan 8.270 nan 0.000 0.667 186 R N -1.712 118.834 120.500 0.078 0.000 2.306 186 R HA 0.426 4.764 4.340 -0.002 0.000 0.183 186 R C 0.219 176.555 176.300 0.060 0.000 0.937 186 R CA 0.262 56.419 56.100 0.094 0.000 1.118 186 R CB 0.737 31.152 30.300 0.192 0.000 1.224 186 R HN 0.103 nan 8.270 nan 0.000 0.597 187 L N 1.074 122.347 121.223 0.083 0.000 2.301 187 L HA 0.535 4.873 4.340 -0.002 0.000 0.264 187 L C -0.707 176.169 176.870 0.010 0.000 1.016 187 L CA -1.113 53.724 54.840 -0.005 0.000 0.821 187 L CB 2.083 44.081 42.059 -0.103 0.000 1.346 187 L HN -0.081 nan 8.230 nan 0.000 0.429 188 R N 0.668 121.147 120.500 -0.035 0.000 2.255 188 R HA 0.616 4.955 4.340 -0.002 0.000 0.326 188 R C -1.322 174.972 176.300 -0.009 0.000 0.986 188 R CA -0.433 55.650 56.100 -0.029 0.000 0.847 188 R CB 1.605 31.853 30.300 -0.086 0.000 1.111 188 R HN 0.245 nan 8.270 nan 0.000 0.452 189 V N 3.689 123.634 119.914 0.051 0.000 2.483 189 V HA 0.500 4.619 4.120 -0.002 0.000 0.297 189 V C -0.439 175.740 176.094 0.142 0.000 1.027 189 V CA -0.891 61.476 62.300 0.111 0.000 0.855 189 V CB 1.608 33.541 31.823 0.183 0.000 0.995 189 V HN 0.811 nan 8.190 nan 0.000 0.424 190 N N 1.784 120.590 118.700 0.178 0.000 2.825 190 N HA 0.588 5.327 4.740 -0.002 0.000 0.253 190 N C -1.561 174.087 175.510 0.229 0.000 1.426 190 N CA -0.382 52.782 53.050 0.191 0.000 0.851 190 N CB 2.295 40.952 38.487 0.284 0.000 1.470 190 N HN 0.551 nan 8.380 nan 0.000 0.517 191 C N 0.788 120.190 119.300 0.171 0.000 2.529 191 C HA 0.668 5.127 4.460 -0.002 0.000 0.329 191 C C 0.159 175.223 174.990 0.124 0.000 1.194 191 C CA -0.530 58.578 59.018 0.151 0.000 1.779 191 C CB 0.716 28.497 27.740 0.067 0.000 2.322 191 C HN 0.526 nan 8.230 nan 0.000 0.500 192 I N 2.726 123.325 120.570 0.049 0.000 2.433 192 I HA 0.283 4.452 4.170 -0.002 0.000 0.292 192 I C -0.512 175.606 176.117 0.002 0.000 1.001 192 I CA -0.112 61.171 61.300 -0.029 0.000 1.119 192 I CB 1.427 39.243 38.000 -0.307 0.000 1.289 192 I HN 0.631 nan 8.210 nan 0.000 0.438 193 N N 8.623 127.330 118.700 0.012 0.000 2.457 193 N HA 0.343 5.082 4.740 -0.002 0.000 0.250 193 N C -2.047 173.497 175.510 0.057 0.000 0.982 193 N CA -2.276 50.791 53.050 0.027 0.000 0.941 193 N CB 1.450 39.935 38.487 -0.003 0.000 1.120 193 N HN 0.188 nan 8.380 nan 0.000 0.505 194 P HA 0.120 nan 4.420 nan 0.000 0.223 194 P C 0.482 177.845 177.300 0.105 0.000 1.151 194 P CA 0.713 63.913 63.100 0.167 0.000 0.787 194 P CB -0.174 31.651 31.700 0.208 0.000 0.788 195 G N -0.578 108.264 108.800 0.070 0.000 2.796 195 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.226 195 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.226 195 G C 0.205 175.128 174.900 0.039 0.000 1.381 195 G CA -0.685 44.438 45.100 0.038 0.000 0.867 195 G HN 0.420 nan 8.290 nan 0.000 0.552 196 G N 0.010 108.812 108.800 0.003 0.000 2.335 196 G HA2 0.585 4.544 3.960 -0.002 0.000 0.268 196 G HA3 0.585 4.544 3.960 -0.002 0.000 0.268 196 G C 0.162 175.061 174.900 -0.002 0.000 1.228 196 G CA 1.261 46.351 45.100 -0.017 0.000 0.968 196 G HN 1.111 nan 8.290 nan 0.000 0.459 197 T N 1.761 116.328 114.554 0.021 0.000 2.906 197 T HA 0.346 4.695 4.350 -0.002 0.000 0.295 197 T C 0.270 174.981 174.700 0.018 0.000 1.061 197 T CA -0.821 61.291 62.100 0.019 0.000 1.000 197 T CB 1.847 70.734 68.868 0.032 0.000 1.103 197 T HN 0.537 nan 8.240 nan 0.000 0.486 198 R N 2.739 123.243 120.500 0.007 0.000 2.605 198 R HA 0.301 4.639 4.340 -0.002 0.000 0.271 198 R C -0.193 176.114 176.300 0.012 0.000 1.418 198 R CA 0.164 56.269 56.100 0.009 0.000 1.102 198 R CB -0.785 29.516 30.300 0.002 0.000 1.131 198 R HN 0.846 nan 8.270 nan 0.000 0.554 199 T N -0.477 114.092 114.554 0.025 0.000 2.864 199 T HA 0.644 4.992 4.350 -0.002 0.000 0.299 199 T C -0.006 174.714 174.700 0.033 0.000 1.166 199 T CA -0.790 61.325 62.100 0.024 0.000 1.007 199 T CB 1.598 70.485 68.868 0.031 0.000 1.219 199 T HN 0.400 nan 8.240 nan 0.000 0.506 203 A N 0.513 123.411 122.820 0.130 0.000 1.969 203 A HA -0.002 4.317 4.320 -0.002 0.000 0.218 203 A C 1.808 179.438 177.584 0.076 0.000 1.169 203 A CA 1.975 54.078 52.037 0.109 0.000 0.635 203 A CB -0.598 18.438 19.000 0.060 0.000 0.810 203 A HN 0.360 nan 8.150 nan 0.000 0.445 204 S N -0.040 115.681 115.700 0.035 0.000 2.383 204 S HA 0.018 4.486 4.470 -0.002 0.000 0.227 204 S C 2.224 176.770 174.600 -0.091 0.000 1.026 204 S CA 1.055 59.239 58.200 -0.027 0.000 0.981 204 S CB -0.346 62.827 63.200 -0.045 0.000 0.818 204 S HN 0.780 nan 8.310 nan 0.000 0.472 205 A N 0.301 123.062 122.820 -0.098 0.000 1.968 205 A HA 0.219 4.538 4.320 -0.002 0.000 0.217 205 A C 0.516 177.798 177.584 -0.503 0.000 1.169 205 A CA 0.729 52.550 52.037 -0.361 0.000 0.638 205 A CB -0.206 18.590 19.000 -0.340 0.000 0.812 205 A HN 0.450 nan 8.150 nan 0.000 0.446 206 F N -0.697 119.248 119.950 -0.009 0.000 2.622 206 F HA 0.326 4.852 4.527 -0.002 0.000 0.338 206 F C -1.890 173.911 175.800 0.001 0.000 1.334 206 F CA -1.835 56.171 58.000 0.010 0.000 1.179 206 F CB 1.489 40.519 39.000 0.050 0.000 1.471 206 F HN 0.034 nan 8.300 nan 0.000 0.576 207 P HA -0.126 nan 4.420 nan 0.000 0.222 207 P C 1.499 178.843 177.300 0.073 0.000 1.147 207 P CA 1.369 64.505 63.100 0.061 0.000 0.790 207 P CB -0.138 31.569 31.700 0.012 0.000 0.780 208 T N -4.038 110.573 114.554 0.095 0.000 3.081 208 T HA 0.012 4.361 4.350 -0.002 0.000 0.255 208 T C 0.779 175.528 174.700 0.081 0.000 1.113 208 T CA -0.182 61.964 62.100 0.077 0.000 1.082 208 T CB -0.478 68.435 68.868 0.075 0.000 0.939 208 T HN 0.156 nan 8.240 nan 0.000 0.506 209 E N 2.120 122.389 120.200 0.114 0.000 2.384 209 E HA 0.045 4.394 4.350 -0.002 0.000 0.266 209 E C -0.702 175.919 176.600 0.036 0.000 1.012 209 E CA -0.551 55.886 56.400 0.062 0.000 0.901 209 E CB 0.402 30.127 29.700 0.041 0.000 0.967 209 E HN 0.146 nan 8.360 nan 0.000 0.435 210 D N 5.524 125.933 120.400 0.015 0.000 2.338 210 D HA 0.075 4.714 4.640 -0.002 0.000 0.255 210 D C -1.834 174.466 176.300 0.002 0.000 1.237 210 D CA -2.258 51.748 54.000 0.010 0.000 0.883 210 D CB 1.344 42.147 40.800 0.005 0.000 1.087 210 D HN 0.268 nan 8.370 nan 0.000 0.485 211 P HA -0.069 nan 4.420 nan 0.000 0.226 211 P C 1.024 178.323 177.300 -0.001 0.000 1.153 211 P CA 0.558 63.660 63.100 0.004 0.000 0.777 211 P CB 0.308 32.016 31.700 0.013 0.000 0.794 212 Q N -0.143 119.657 119.800 0.000 0.000 2.436 212 Q HA -0.045 4.294 4.340 -0.002 0.000 0.209 212 Q C 1.419 177.416 176.000 -0.004 0.000 0.965 212 Q CA 0.996 56.798 55.803 -0.001 0.000 0.910 212 Q CB -0.232 28.507 28.738 0.001 0.000 0.980 212 Q HN 0.412 nan 8.270 nan 0.000 0.491 213 K N -0.168 120.226 120.400 -0.009 0.000 2.426 213 K HA 0.170 4.489 4.320 -0.002 0.000 0.193 213 K C 0.425 177.014 176.600 -0.019 0.000 1.028 213 K CA 0.003 56.282 56.287 -0.014 0.000 1.047 213 K CB 0.446 32.935 32.500 -0.019 0.000 0.821 213 K HN 0.076 nan 8.250 nan 0.000 0.513 214 L N 1.441 122.653 121.223 -0.019 0.000 2.360 214 L HA 0.248 4.586 4.340 -0.002 0.000 0.271 214 L C 0.102 176.966 176.870 -0.009 0.000 1.057 214 L CA -0.875 53.953 54.840 -0.021 0.000 0.803 214 L CB 1.043 43.088 42.059 -0.023 0.000 1.207 214 L HN -0.067 nan 8.230 nan 0.000 0.445 215 K N 0.667 121.064 120.400 -0.005 0.000 2.355 215 K HA 0.162 4.480 4.320 -0.002 0.000 0.270 215 K C 0.142 176.742 176.600 0.001 0.000 1.003 215 K CA -0.237 56.051 56.287 0.003 0.000 0.957 215 K CB 0.484 32.991 32.500 0.012 0.000 0.939 215 K HN 0.672 nan 8.250 nan 0.000 0.482 216 T N -0.620 113.933 114.554 -0.002 0.000 2.816 216 T HA 0.141 4.490 4.350 -0.002 0.000 0.282 216 T C -1.921 172.765 174.700 -0.023 0.000 0.993 216 T CA -1.879 60.214 62.100 -0.011 0.000 0.994 216 T CB 1.012 69.873 68.868 -0.012 0.000 1.025 216 T HN 0.218 nan 8.240 nan 0.000 0.529 217 P HA -0.086 nan 4.420 nan 0.000 0.216 217 P C 1.688 178.926 177.300 -0.104 0.000 1.150 217 P CA 1.618 64.660 63.100 -0.096 0.000 0.843 217 P CB -0.352 31.277 31.700 -0.119 0.000 0.787 218 A N -0.069 122.710 122.820 -0.069 0.000 1.908 218 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 218 A C 1.977 179.552 177.584 -0.015 0.000 1.181 218 A CA 2.130 54.138 52.037 -0.048 0.000 0.627 218 A CB -1.407 17.578 19.000 -0.026 0.000 0.818 218 A HN 0.117 nan 8.150 nan 0.000 0.445 219 D N -0.135 120.264 120.400 -0.001 0.000 2.219 219 D HA 0.001 4.640 4.640 -0.002 0.000 0.205 219 D C 1.285 177.613 176.300 0.047 0.000 0.970 219 D CA 1.144 55.159 54.000 0.024 0.000 0.851 219 D CB -0.294 40.518 40.800 0.021 0.000 0.943 219 D HN 0.747 nan 8.370 nan 0.000 0.488 223 L N -0.586 120.573 121.223 -0.106 0.000 2.083 223 L HA -0.024 4.315 4.340 -0.002 0.000 0.209 223 L C 2.163 178.897 176.870 -0.226 0.000 1.083 223 L CA 1.912 56.360 54.840 -0.653 0.000 0.752 223 L CB -0.788 40.823 42.059 -0.746 0.000 0.899 223 L HN 0.142 nan 8.230 nan 0.000 0.433 224 Y N -0.795 119.471 120.300 -0.056 0.000 2.181 224 Y HA -0.236 4.312 4.550 -0.002 0.000 0.288 224 Y C 2.385 178.420 175.900 0.224 0.000 1.146 224 Y CA 1.739 59.882 58.100 0.071 0.000 1.164 224 Y CB -0.291 38.180 38.460 0.018 0.000 0.982 224 Y HN 0.148 nan 8.280 nan 0.000 0.515 225 L N -2.058 119.383 121.223 0.362 0.000 2.056 225 L HA -0.234 4.104 4.340 -0.002 0.000 0.207 225 L C 2.270 179.275 176.870 0.223 0.000 1.078 225 L CA 1.355 56.374 54.840 0.298 0.000 0.749 225 L CB -0.595 41.546 42.059 0.137 0.000 0.901 225 L HN 0.421 nan 8.230 nan 0.000 0.433 226 W N 0.859 122.153 121.300 -0.011 0.000 2.338 226 W HA -0.143 4.515 4.660 -0.002 0.000 0.304 226 W C 1.270 177.634 176.519 -0.258 0.000 1.212 226 W CA 0.931 58.117 57.345 -0.265 0.000 1.264 226 W CB -0.221 28.830 29.460 -0.681 0.000 1.142 226 W HN -0.120 nan 8.180 nan 0.000 0.512 230 D N -0.128 120.209 120.400 -0.104 0.000 2.310 230 D HA -0.023 4.615 4.640 -0.002 0.000 0.212 230 D C 1.557 177.777 176.300 -0.133 0.000 0.965 230 D CA 0.744 54.681 54.000 -0.105 0.000 0.879 230 D CB 0.231 41.008 40.800 -0.038 0.000 0.921 230 D HN 0.367 nan 8.370 nan 0.000 0.510 231 D N -0.387 119.932 120.400 -0.135 0.000 2.310 231 D HA -0.069 4.570 4.640 -0.002 0.000 0.212 231 D C 1.495 177.593 176.300 -0.336 0.000 0.965 231 D CA 0.613 54.560 54.000 -0.088 0.000 0.879 231 D CB -0.022 40.874 40.800 0.159 0.000 0.921 231 D HN 0.217 nan 8.370 nan 0.000 0.510 232 S N -0.590 114.653 115.700 -0.763 0.000 2.572 232 S HA 0.190 4.659 4.470 -0.002 0.000 0.228 232 S C 1.502 175.824 174.600 -0.463 0.000 0.963 232 S CA -0.517 57.084 58.200 -0.998 0.000 0.939 232 S CB 0.425 62.576 63.200 -1.749 0.000 0.804 232 S HN 0.020 nan 8.310 nan 0.000 0.480 233 R N 1.517 121.851 120.500 -0.276 0.000 2.154 233 R HA -0.006 4.333 4.340 -0.002 0.000 0.248 233 R C 1.455 177.690 176.300 -0.109 0.000 1.155 233 R CA 1.328 57.329 56.100 -0.165 0.000 0.979 233 R CB -0.104 30.135 30.300 -0.102 0.000 0.869 233 R HN 0.281 nan 8.270 nan 0.000 0.452 234 R N 0.333 120.787 120.500 -0.077 0.000 2.334 234 R HA 0.125 4.463 4.340 -0.002 0.000 0.216 234 R C -0.216 176.068 176.300 -0.025 0.000 0.905 234 R CA 0.175 56.254 56.100 -0.035 0.000 1.064 234 R CB 0.422 30.719 30.300 -0.004 0.000 1.046 234 R HN -0.035 nan 8.270 nan 0.000 0.508 235 K N 1.500 121.871 120.400 -0.048 0.000 2.248 235 K HA 0.254 4.573 4.320 -0.002 0.000 0.281 235 K C -0.087 176.529 176.600 0.027 0.000 1.054 235 K CA 0.057 56.353 56.287 0.016 0.000 0.903 235 K CB 1.828 34.370 32.500 0.069 0.000 1.077 235 K HN -0.148 nan 8.250 nan 0.000 0.474 236 T N 0.264 114.840 114.554 0.037 0.000 2.853 236 T HA 0.617 4.966 4.350 -0.002 0.000 0.311 236 T C -0.578 174.132 174.700 0.015 0.000 1.307 236 T CA 0.509 62.632 62.100 0.039 0.000 1.019 236 T CB 1.270 70.156 68.868 0.030 0.000 1.264 236 T HN 0.850 nan 8.240 nan 0.000 0.497 240 F N 2.582 122.509 119.950 -0.037 0.000 2.508 240 F HA 0.589 5.115 4.527 -0.002 0.000 0.325 240 F C 0.359 176.127 175.800 -0.053 0.000 1.090 240 F CA -0.834 57.149 58.000 -0.028 0.000 0.945 240 F CB 1.526 40.503 39.000 -0.038 0.000 1.156 240 F HN 0.374 nan 8.300 nan 0.000 0.463 241 D N 1.298 121.790 120.400 0.152 0.000 2.198 241 D HA 0.388 5.027 4.640 -0.002 0.000 0.245 241 D C 0.673 177.017 176.300 0.074 0.000 1.079 241 D CA -0.094 53.953 54.000 0.079 0.000 0.854 241 D CB 1.964 42.797 40.800 0.055 0.000 1.148 241 D HN 0.620 nan 8.370 nan 0.000 0.456 242 A N 2.947 125.794 122.820 0.044 0.000 2.066 242 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 242 A C 0.854 178.493 177.584 0.091 0.000 1.157 242 A CA 1.030 53.096 52.037 0.048 0.000 0.670 242 A CB -0.001 19.065 19.000 0.109 0.000 0.804 242 A HN 0.559 nan 8.150 nan 0.000 0.453 243 Q N -0.710 119.132 119.800 0.070 0.000 2.851 243 Q HA 0.183 4.522 4.340 -0.002 0.000 0.331 243 Q C -2.084 173.937 176.000 0.035 0.000 0.979 243 Q CA -1.860 53.973 55.803 0.051 0.000 0.955 243 Q CB 1.085 29.844 28.738 0.035 0.000 1.298 243 Q HN 0.293 nan 8.270 nan 0.000 0.432 244 P HA -0.174 nan 4.420 nan 0.000 0.218 244 P C 1.406 178.706 177.300 0.001 0.000 1.148 244 P CA 1.289 64.405 63.100 0.027 0.000 0.822 244 P CB 0.211 31.926 31.700 0.026 0.000 0.784 245 G N -0.336 108.458 108.800 -0.010 0.000 2.418 245 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 245 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 245 G C 0.983 175.877 174.900 -0.010 0.000 1.158 245 G CA 0.039 45.129 45.100 -0.016 0.000 0.771 245 G HN 0.229 nan 8.290 nan 0.000 0.545 246 R N 0.466 120.962 120.500 -0.006 0.000 2.537 246 R HA 0.245 4.584 4.340 -0.002 0.000 0.280 246 R C -0.254 176.039 176.300 -0.010 0.000 1.058 246 R CA -0.462 55.632 56.100 -0.009 0.000 1.057 246 R CB 0.487 30.781 30.300 -0.011 0.000 0.973 246 R HN -0.033 nan 8.270 nan 0.000 0.438 247 K N 4.959 125.351 120.400 -0.013 0.000 2.276 247 K HA 0.226 4.544 4.320 -0.002 0.000 0.283 247 K C -2.324 174.267 176.600 -0.016 0.000 1.044 247 K CA -1.708 54.573 56.287 -0.010 0.000 0.944 247 K CB 0.875 33.372 32.500 -0.005 0.000 1.012 247 K HN 0.262 nan 8.250 nan 0.000 0.472 248 P HA 0.215 nan 4.420 nan 0.000 0.267 248 P C -0.337 176.963 177.300 0.001 0.000 1.201 248 P CA 0.378 63.470 63.100 -0.013 0.000 0.775 248 P CB 0.556 32.250 31.700 -0.011 0.000 0.854 249 G N 0.974 109.771 108.800 -0.004 0.000 2.498 249 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.651 249 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.651 249 G C -0.429 174.365 174.900 -0.177 0.000 1.284 249 G CA -0.953 44.156 45.100 0.015 0.000 0.950 249 G HN 0.463 nan 8.290 nan 0.000 0.511 250 I N 0.000 120.467 120.570 -0.172 0.000 2.984 250 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 250 I CA 0.000 61.134 61.300 -0.276 0.000 1.566 250 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494