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 3gd5_1_A DATA FIRST_RESID 10 DATA SEQUENCE TRFRPDLLSL DDLDEAQLHA LLTLAHQLKR GERVANLHGK VLGLVFLKAS DATA SEQUENCE TRTRVSFTVA MYQLGGQVID LXXXXXXXXX XEPVRDTARV LGRYVDGLAI DATA SEQUENCE RTFAQTELEE YAHYAGIPVI NALTDHEHPC QVVADLLTIR ENFGRLAGLK DATA SEQUENCE LAYVGDGNNV AHSLLLGCAK VGMSIAVATP EGFTPDPAVS ARASEIAGRT DATA SEQUENCE GAEVQILRDP FEAARGAHIL YTDVWTXXXX XXXXXHRLQL FEQYQINAAL DATA SEQUENCE LNCAAAEAIV LHCLPAHRGE EITDEVMEGP RSRIWDEAEN RLHAQKAVLA DATA SEQUENCE ALMG 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.438 174.700 -0.436 0.000 1.109 10 T CA 0.000 61.936 62.100 -0.273 0.000 1.349 10 T CB 0.000 68.651 68.868 -0.361 0.000 0.612 11 R N 0.928 121.196 120.500 -0.386 0.000 2.486 11 R HA 0.765 5.106 4.340 0.003 0.000 0.286 11 R C -0.904 175.110 176.300 -0.477 0.000 0.999 11 R CA -0.573 55.354 56.100 -0.289 0.000 0.993 11 R CB 0.879 31.113 30.300 -0.110 0.000 1.084 11 R HN 0.415 nan 8.270 nan 0.000 0.487 12 F N 0.156 120.120 119.950 0.023 0.000 2.594 12 F HA 0.506 5.034 4.527 0.002 0.000 0.335 12 F C 1.080 176.891 175.800 0.019 0.000 1.058 12 F CA -1.085 56.929 58.000 0.024 0.000 0.981 12 F CB 0.963 39.980 39.000 0.029 0.000 1.289 12 F HN 0.152 nan 8.300 nan 0.000 0.490 13 R N 0.891 121.524 120.500 0.221 0.000 2.738 13 R HA 0.191 4.533 4.340 0.003 0.000 0.275 13 R C -1.677 174.696 176.300 0.121 0.000 1.121 13 R CA -1.227 54.946 56.100 0.123 0.000 1.207 13 R CB -0.121 30.234 30.300 0.091 0.000 1.141 13 R HN 0.313 nan 8.270 nan 0.000 0.571 14 P HA -0.104 nan 4.420 nan 0.000 0.216 14 P C -0.510 176.820 177.300 0.050 0.000 1.153 14 P CA 1.491 64.625 63.100 0.056 0.000 0.848 14 P CB 0.277 31.994 31.700 0.029 0.000 0.787 15 D N -1.244 119.185 120.400 0.049 0.000 2.414 15 D HA 0.401 5.043 4.640 0.003 0.000 0.241 15 D C -0.666 175.666 176.300 0.053 0.000 1.008 15 D CA -0.451 53.575 54.000 0.045 0.000 1.001 15 D CB 1.720 42.545 40.800 0.041 0.000 1.277 15 D HN -0.202 nan 8.370 nan 0.000 0.538 16 L N 1.483 122.735 121.223 0.049 0.000 2.488 16 L HA 0.173 4.515 4.340 0.003 0.000 0.250 16 L C -0.544 176.363 176.870 0.062 0.000 1.280 16 L CA -0.218 54.656 54.840 0.056 0.000 0.929 16 L CB 0.527 42.615 42.059 0.048 0.000 1.200 16 L HN 0.204 nan 8.230 nan 0.000 0.495 17 L N 0.705 121.965 121.223 0.062 0.000 2.298 17 L HA 0.404 4.746 4.340 0.003 0.000 0.209 17 L C 0.977 177.895 176.870 0.081 0.000 1.084 17 L CA 0.946 55.826 54.840 0.067 0.000 0.816 17 L CB -0.302 41.795 42.059 0.063 0.000 0.967 17 L HN 0.620 nan 8.230 nan 0.000 0.460 18 S N -1.786 113.960 115.700 0.077 0.000 2.549 18 S HA 0.322 4.793 4.470 0.003 0.000 0.280 18 S C 0.422 175.059 174.600 0.063 0.000 1.109 18 S CA -0.598 57.651 58.200 0.082 0.000 0.905 18 S CB 1.178 64.430 63.200 0.087 0.000 1.081 18 S HN 0.014 nan 8.310 nan 0.000 0.477 19 L N 2.740 123.992 121.223 0.050 0.000 2.265 19 L HA 0.135 4.477 4.340 0.003 0.000 0.215 19 L C 1.506 178.396 176.870 0.033 0.000 1.117 19 L CA 1.848 56.708 54.840 0.033 0.000 0.782 19 L CB -0.482 41.583 42.059 0.009 0.000 0.914 19 L HN 0.850 nan 8.230 nan 0.000 0.441 20 D N -0.990 119.431 120.400 0.035 0.000 2.352 20 D HA -0.095 4.547 4.640 0.003 0.000 0.232 20 D C 1.007 177.332 176.300 0.041 0.000 1.055 20 D CA 0.354 54.373 54.000 0.032 0.000 0.891 20 D CB -0.021 40.795 40.800 0.027 0.000 0.897 20 D HN 0.332 nan 8.370 nan 0.000 0.529 21 D N -0.761 119.671 120.400 0.053 0.000 2.349 21 D HA 0.101 4.743 4.640 0.003 0.000 0.215 21 D C 0.091 176.440 176.300 0.081 0.000 1.016 21 D CA 0.209 54.246 54.000 0.062 0.000 0.870 21 D CB 0.502 41.343 40.800 0.068 0.000 0.917 21 D HN 0.281 nan 8.370 nan 0.000 0.524 22 L N 1.599 122.870 121.223 0.080 0.000 2.333 22 L HA 0.282 4.623 4.340 0.003 0.000 0.280 22 L C -0.010 176.899 176.870 0.065 0.000 1.004 22 L CA -1.154 53.747 54.840 0.102 0.000 0.820 22 L CB 1.842 43.973 42.059 0.119 0.000 1.247 22 L HN -0.172 nan 8.230 nan 0.000 0.416 23 D N 0.642 121.076 120.400 0.057 0.000 2.433 23 D HA 0.100 4.741 4.640 0.003 0.000 0.255 23 D C 0.748 177.083 176.300 0.059 0.000 1.226 23 D CA -0.510 53.515 54.000 0.043 0.000 1.015 23 D CB 0.778 41.594 40.800 0.028 0.000 1.091 23 D HN 0.420 nan 8.370 nan 0.000 0.527 24 E N -0.310 119.932 120.200 0.070 0.000 2.097 24 E HA -0.173 4.179 4.350 0.003 0.000 0.196 24 E C 2.010 178.754 176.600 0.239 0.000 1.000 24 E CA 2.071 58.551 56.400 0.133 0.000 0.804 24 E CB -0.618 29.170 29.700 0.147 0.000 0.740 24 E HN 0.535 nan 8.360 nan 0.000 0.454 25 A N 0.775 123.681 122.820 0.144 0.000 1.898 25 A HA -0.256 4.066 4.320 0.003 0.000 0.216 25 A C 2.072 179.716 177.584 0.100 0.000 1.181 25 A CA 1.628 53.735 52.037 0.117 0.000 0.620 25 A CB -0.471 18.539 19.000 0.018 0.000 0.819 25 A HN 0.240 nan 8.150 nan 0.000 0.442 26 Q N -1.105 118.729 119.800 0.057 0.000 2.167 26 Q HA -0.091 4.251 4.340 0.003 0.000 0.202 26 Q C 2.026 178.170 176.000 0.241 0.000 0.970 26 Q CA 1.196 57.045 55.803 0.077 0.000 0.855 26 Q CB -0.305 28.482 28.738 0.081 0.000 0.911 26 Q HN 0.552 nan 8.270 nan 0.000 0.438 27 L N 0.123 121.426 121.223 0.133 0.000 2.046 27 L HA -0.173 4.168 4.340 0.003 0.000 0.208 27 L C 1.783 178.653 176.870 -0.001 0.000 1.077 27 L CA 2.020 56.884 54.840 0.040 0.000 0.747 27 L CB -0.477 41.531 42.059 -0.085 0.000 0.896 27 L HN 0.167 nan 8.230 nan 0.000 0.432 28 H N -0.771 118.347 119.070 0.081 0.000 2.353 28 H HA -0.014 4.543 4.556 0.003 0.000 0.300 28 H C 2.200 177.585 175.328 0.095 0.000 1.090 28 H CA 1.578 57.665 56.048 0.066 0.000 1.327 28 H CB -0.324 29.461 29.762 0.038 0.000 1.383 28 H HN 0.494 nan 8.280 nan 0.000 0.508 29 A N 0.781 123.745 122.820 0.239 0.000 1.883 29 A HA -0.185 4.137 4.320 0.003 0.000 0.217 29 A C 2.275 180.017 177.584 0.263 0.000 1.186 29 A CA 1.676 53.852 52.037 0.230 0.000 0.624 29 A CB -0.875 18.250 19.000 0.208 0.000 0.822 29 A HN 0.334 nan 8.150 nan 0.000 0.444 30 L N -0.147 121.254 121.223 0.297 0.000 1.989 30 L HA -0.167 4.175 4.340 0.003 0.000 0.211 30 L C 2.405 179.335 176.870 0.100 0.000 1.071 30 L CA 1.876 56.811 54.840 0.158 0.000 0.749 30 L CB -0.556 41.560 42.059 0.095 0.000 0.890 30 L HN 0.439 nan 8.230 nan 0.000 0.431 31 L N -1.454 119.822 121.223 0.089 0.000 2.079 31 L HA -0.240 4.102 4.340 0.003 0.000 0.210 31 L C 2.316 179.254 176.870 0.113 0.000 1.081 31 L CA 1.772 56.655 54.840 0.073 0.000 0.752 31 L CB -1.012 41.068 42.059 0.034 0.000 0.896 31 L HN 0.314 nan 8.230 nan 0.000 0.433 32 T N 0.035 114.671 114.554 0.136 0.000 2.777 32 T HA -0.161 4.190 4.350 0.003 0.000 0.266 32 T C 1.816 176.606 174.700 0.150 0.000 1.040 32 T CA 1.143 63.335 62.100 0.154 0.000 1.141 32 T CB -0.207 68.746 68.868 0.141 0.000 0.868 32 T HN 0.120 nan 8.240 nan 0.000 0.444 33 L N 1.649 122.949 121.223 0.128 0.000 2.012 33 L HA 0.034 4.376 4.340 0.003 0.000 0.210 33 L C 2.599 179.513 176.870 0.074 0.000 1.073 33 L CA 1.972 56.870 54.840 0.096 0.000 0.748 33 L CB -1.128 40.988 42.059 0.095 0.000 0.891 33 L HN 0.220 nan 8.230 nan 0.000 0.431 34 A N -1.188 121.681 122.820 0.081 0.000 1.883 34 A HA -0.335 3.987 4.320 0.003 0.000 0.217 34 A C 2.322 179.950 177.584 0.074 0.000 1.186 34 A CA 1.978 54.061 52.037 0.077 0.000 0.624 34 A CB -1.166 17.883 19.000 0.081 0.000 0.822 34 A HN 0.753 nan 8.150 nan 0.000 0.444 35 H N -0.167 118.909 119.070 0.010 0.000 2.321 35 H HA -0.131 4.426 4.556 0.003 0.000 0.300 35 H C 2.120 177.436 175.328 -0.019 0.000 1.087 35 H CA 2.301 58.340 56.048 -0.015 0.000 1.319 35 H CB -0.294 29.469 29.762 0.002 0.000 1.379 35 H HN 0.609 nan 8.280 nan 0.000 0.501 36 Q N -0.650 119.073 119.800 -0.128 0.000 2.084 36 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 36 Q C 2.206 178.121 176.000 -0.142 0.000 0.978 36 Q CA 1.284 56.984 55.803 -0.172 0.000 0.844 36 Q CB -0.045 28.679 28.738 -0.022 0.000 0.898 36 Q HN 0.338 nan 8.270 nan 0.000 0.426 37 L N 1.225 122.408 121.223 -0.067 0.000 2.046 37 L HA -0.167 4.174 4.340 0.003 0.000 0.208 37 L C 2.271 179.104 176.870 -0.063 0.000 1.077 37 L CA 1.755 56.577 54.840 -0.031 0.000 0.747 37 L CB -0.689 41.383 42.059 0.022 0.000 0.896 37 L HN 0.133 nan 8.230 nan 0.000 0.432 38 K N -0.683 119.637 120.400 -0.133 0.000 2.057 38 K HA -0.181 4.141 4.320 0.003 0.000 0.207 38 K C 1.900 178.358 176.600 -0.238 0.000 1.049 38 K CA 1.261 57.387 56.287 -0.268 0.000 0.931 38 K CB 0.098 32.320 32.500 -0.463 0.000 0.714 38 K HN 0.043 nan 8.250 nan 0.000 0.440 39 R N -0.910 119.422 120.500 -0.279 0.000 2.310 39 R HA 0.130 4.472 4.340 0.003 0.000 0.202 39 R C 0.951 177.168 176.300 -0.138 0.000 0.933 39 R CA 0.761 56.725 56.100 -0.227 0.000 1.054 39 R CB 0.224 30.321 30.300 -0.338 0.000 0.985 39 R HN 0.525 nan 8.270 nan 0.000 0.489 40 G N 0.505 109.239 108.800 -0.111 0.000 2.143 40 G HA2 -0.330 3.632 3.960 0.003 0.000 0.248 40 G HA3 -0.330 3.632 3.960 0.003 0.000 0.248 40 G C 0.490 175.356 174.900 -0.056 0.000 0.991 40 G CA 0.440 45.503 45.100 -0.061 0.000 0.689 40 G HN 0.467 nan 8.290 nan 0.000 0.522 41 E N -0.970 119.180 120.200 -0.083 0.000 2.502 41 E HA 0.255 4.607 4.350 0.003 0.000 0.194 41 E C 1.125 177.706 176.600 -0.031 0.000 1.062 41 E CA 0.390 56.756 56.400 -0.057 0.000 0.867 41 E CB 0.275 29.930 29.700 -0.076 0.000 0.888 41 E HN 0.425 nan 8.360 nan 0.000 0.510 42 R N -0.669 119.814 120.500 -0.029 0.000 2.734 42 R HA 0.416 4.758 4.340 0.003 0.000 0.271 42 R C -2.156 174.145 176.300 0.001 0.000 1.021 42 R CA -0.652 55.445 56.100 -0.005 0.000 0.893 42 R CB 1.761 32.063 30.300 0.003 0.000 1.244 42 R HN -0.141 nan 8.270 nan 0.000 0.464 43 V N 1.811 121.733 119.914 0.013 0.000 2.655 43 V HA 0.816 4.938 4.120 0.003 0.000 0.301 43 V C -0.679 175.432 176.094 0.029 0.000 1.082 43 V CA -0.390 61.922 62.300 0.019 0.000 0.899 43 V CB 1.565 33.398 31.823 0.016 0.000 1.014 43 V HN 0.948 nan 8.190 nan 0.000 0.429 44 A N 4.002 126.843 122.820 0.035 0.000 2.282 44 A HA 0.966 5.288 4.320 0.003 0.000 0.324 44 A C -0.441 177.173 177.584 0.050 0.000 1.119 44 A CA -0.667 51.396 52.037 0.042 0.000 0.880 44 A CB 1.636 20.662 19.000 0.043 0.000 1.294 44 A HN 0.823 nan 8.150 nan 0.000 0.493 45 N N 0.179 118.914 118.700 0.057 0.000 2.554 45 N HA 0.206 4.948 4.740 0.003 0.000 0.271 45 N C -1.823 173.739 175.510 0.086 0.000 1.081 45 N CA -0.306 52.789 53.050 0.075 0.000 0.994 45 N CB 1.167 39.696 38.487 0.071 0.000 1.641 45 N HN 0.470 nan 8.380 nan 0.000 0.511 46 L N 3.099 124.380 121.223 0.097 0.000 3.141 46 L HA 0.205 4.547 4.340 0.003 0.000 0.267 46 L C 0.801 177.733 176.870 0.102 0.000 1.281 46 L CA -0.578 54.315 54.840 0.088 0.000 1.037 46 L CB -0.325 41.773 42.059 0.066 0.000 1.407 46 L HN 0.530 nan 8.230 nan 0.000 0.566 47 H N 1.347 120.440 119.070 0.039 0.000 3.064 47 H HA 0.021 4.579 4.556 0.003 0.000 0.329 47 H C 1.138 176.485 175.328 0.032 0.000 1.020 47 H CA 1.817 57.886 56.048 0.035 0.000 1.402 47 H CB 1.097 30.875 29.762 0.027 0.000 1.379 47 H HN 0.498 nan 8.280 nan 0.000 0.594 48 G N 4.112 112.682 108.800 -0.383 0.000 2.176 48 G HA2 -0.235 3.727 3.960 0.003 0.000 0.253 48 G HA3 -0.235 3.727 3.960 0.003 0.000 0.253 48 G C 0.046 174.913 174.900 -0.055 0.000 0.979 48 G CA 0.440 45.446 45.100 -0.156 0.000 0.641 48 G HN 0.639 nan 8.290 nan 0.000 0.530 49 K N -0.254 120.125 120.400 -0.035 0.000 2.156 49 K HA 0.731 5.052 4.320 0.003 0.000 0.250 49 K C -0.465 176.134 176.600 -0.001 0.000 0.955 49 K CA -0.835 55.452 56.287 0.001 0.000 0.855 49 K CB 2.855 35.370 32.500 0.025 0.000 1.101 49 K HN 0.057 nan 8.250 nan 0.000 0.434 50 V N 2.967 122.887 119.914 0.009 0.000 2.540 50 V HA 0.333 4.455 4.120 0.003 0.000 0.302 50 V C -0.729 175.366 176.094 0.003 0.000 1.035 50 V CA -0.968 61.337 62.300 0.009 0.000 0.873 50 V CB 1.710 33.539 31.823 0.010 0.000 0.992 50 V HN 0.613 nan 8.190 nan 0.000 0.428 51 L N 3.987 125.203 121.223 -0.012 0.000 2.296 51 L HA 0.817 5.159 4.340 0.003 0.000 0.286 51 L C 0.391 177.212 176.870 -0.081 0.000 1.023 51 L CA -0.085 54.730 54.840 -0.041 0.000 0.812 51 L CB 1.378 43.413 42.059 -0.040 0.000 1.223 51 L HN 0.820 nan 8.230 nan 0.000 0.421 52 G N 5.495 114.236 108.800 -0.099 0.000 2.371 52 G HA2 0.578 4.540 3.960 0.003 0.000 0.326 52 G HA3 0.578 4.540 3.960 0.003 0.000 0.326 52 G C -1.030 173.724 174.900 -0.244 0.000 1.127 52 G CA -0.606 44.412 45.100 -0.136 0.000 0.885 52 G HN 0.582 nan 8.290 nan 0.000 0.477 53 L N 2.354 123.362 121.223 -0.358 0.000 2.294 53 L HA 0.443 4.785 4.340 0.003 0.000 0.283 53 L C -0.220 176.254 176.870 -0.659 0.000 1.015 53 L CA -0.992 53.460 54.840 -0.648 0.000 0.831 53 L CB 1.891 43.383 42.059 -0.946 0.000 1.217 53 L HN 0.309 nan 8.230 nan 0.000 0.420 54 V N 4.856 124.492 119.914 -0.463 0.000 2.257 54 V HA 0.450 4.572 4.120 0.003 0.000 0.269 54 V C -0.931 175.141 176.094 -0.037 0.000 1.040 54 V CA -0.153 61.977 62.300 -0.283 0.000 0.813 54 V CB 0.444 32.110 31.823 -0.261 0.000 1.065 54 V HN 0.398 nan 8.190 nan 0.000 0.457 55 F N 6.510 126.356 119.950 -0.173 0.000 2.334 55 F HA 0.483 5.012 4.527 0.003 0.000 0.367 55 F C 0.639 176.346 175.800 -0.155 0.000 1.115 55 F CA -1.417 56.477 58.000 -0.177 0.000 1.116 55 F CB 1.402 40.325 39.000 -0.129 0.000 1.230 55 F HN 0.322 nan 8.300 nan 0.000 0.484 56 L N 1.829 123.029 121.223 -0.038 0.000 2.551 56 L HA -0.037 4.305 4.340 0.003 0.000 0.228 56 L C 0.631 177.459 176.870 -0.070 0.000 1.153 56 L CA 1.038 55.828 54.840 -0.083 0.000 0.851 56 L CB -0.808 41.128 42.059 -0.206 0.000 0.959 56 L HN 0.363 nan 8.230 nan 0.000 0.451 57 K N -0.134 120.211 120.400 -0.091 0.000 2.565 57 K HA 0.628 4.949 4.320 0.003 0.000 0.249 57 K C -0.615 176.001 176.600 0.025 0.000 0.958 57 K CA -0.285 55.999 56.287 -0.004 0.000 0.806 57 K CB 1.334 33.792 32.500 -0.070 0.000 1.194 57 K HN -0.063 nan 8.250 nan 0.000 0.434 58 A N 2.462 125.334 122.820 0.085 0.000 2.531 58 A HA 0.380 4.702 4.320 0.003 0.000 0.236 58 A C -0.164 177.449 177.584 0.049 0.000 1.062 58 A CA 0.628 52.732 52.037 0.113 0.000 0.760 58 A CB 0.129 19.188 19.000 0.098 0.000 0.995 58 A HN 0.678 nan 8.150 nan 0.000 0.501 59 S N 1.183 116.924 115.700 0.070 0.000 2.417 59 S HA 0.295 4.767 4.470 0.003 0.000 0.189 59 S C 0.772 175.419 174.600 0.079 0.000 1.005 59 S CA 0.053 58.247 58.200 -0.009 0.000 1.116 59 S CB 0.027 63.106 63.200 -0.201 0.000 1.343 59 S HN 0.767 nan 8.310 nan 0.000 0.406 60 T N 3.502 118.109 114.554 0.088 0.000 2.759 60 T HA -0.129 4.223 4.350 0.003 0.000 0.269 60 T C 1.903 176.658 174.700 0.091 0.000 1.042 60 T CA 1.455 63.614 62.100 0.099 0.000 1.140 60 T CB -0.193 68.716 68.868 0.068 0.000 0.864 60 T HN 0.628 nan 8.240 nan 0.000 0.455 61 R N 0.604 121.142 120.500 0.064 0.000 2.082 61 R HA -0.141 4.201 4.340 0.003 0.000 0.234 61 R C 2.451 178.795 176.300 0.072 0.000 1.136 61 R CA 2.010 58.144 56.100 0.057 0.000 0.935 61 R CB -0.622 29.707 30.300 0.048 0.000 0.842 61 R HN 0.305 nan 8.270 nan 0.000 0.430 62 T N 0.355 114.950 114.554 0.068 0.000 2.777 62 T HA -0.135 4.217 4.350 0.003 0.000 0.266 62 T C 1.789 176.683 174.700 0.324 0.000 1.040 62 T CA 1.486 63.662 62.100 0.127 0.000 1.141 62 T CB -0.263 68.564 68.868 -0.068 0.000 0.868 62 T HN 0.326 nan 8.240 nan 0.000 0.444 63 R N 0.423 121.147 120.500 0.374 0.000 2.091 63 R HA -0.070 4.272 4.340 0.003 0.000 0.238 63 R C 2.474 178.904 176.300 0.217 0.000 1.136 63 R CA 1.277 57.647 56.100 0.450 0.000 0.959 63 R CB -0.653 29.877 30.300 0.383 0.000 0.856 63 R HN 0.284 nan 8.270 nan 0.000 0.437 64 V N 0.481 120.475 119.914 0.133 0.000 2.307 64 V HA -0.206 3.916 4.120 0.003 0.000 0.245 64 V C 2.134 178.242 176.094 0.023 0.000 1.045 64 V CA 2.389 64.723 62.300 0.056 0.000 1.024 64 V CB -0.166 31.681 31.823 0.041 0.000 0.651 64 V HN 0.679 nan 8.190 nan 0.000 0.449 65 S N -0.559 115.151 115.700 0.016 0.000 2.368 65 S HA -0.207 4.265 4.470 0.003 0.000 0.225 65 S C 1.951 176.481 174.600 -0.117 0.000 1.030 65 S CA 1.867 60.017 58.200 -0.084 0.000 0.999 65 S CB -0.937 62.178 63.200 -0.142 0.000 0.844 65 S HN 0.541 nan 8.310 nan 0.000 0.459 66 F N 2.100 122.043 119.950 -0.012 0.000 2.163 66 F HA 0.037 4.566 4.527 0.003 0.000 0.297 66 F C 3.146 178.875 175.800 -0.118 0.000 1.094 66 F CA 1.380 59.364 58.000 -0.026 0.000 1.290 66 F CB -1.052 37.979 39.000 0.052 0.000 1.017 66 F HN 0.310 nan 8.300 nan 0.000 0.483 67 T N -1.002 113.562 114.554 0.016 0.000 2.777 67 T HA -0.102 4.250 4.350 0.003 0.000 0.266 67 T C 2.096 176.499 174.700 -0.495 0.000 1.040 67 T CA 1.531 63.443 62.100 -0.313 0.000 1.141 67 T CB -0.482 68.186 68.868 -0.333 0.000 0.868 67 T HN 0.005 nan 8.240 nan 0.000 0.444 68 V N 1.700 121.485 119.914 -0.215 0.000 2.548 68 V HA 0.027 4.149 4.120 0.003 0.000 0.249 68 V C 3.012 179.084 176.094 -0.037 0.000 1.055 68 V CA 1.453 63.706 62.300 -0.077 0.000 1.065 68 V CB -1.254 30.561 31.823 -0.014 0.000 0.681 68 V HN 0.611 nan 8.190 nan 0.000 0.462 69 A N -0.158 122.620 122.820 -0.070 0.000 1.858 69 A HA -0.276 4.045 4.320 0.003 0.000 0.216 69 A C 2.170 179.762 177.584 0.013 0.000 1.190 69 A CA 2.430 54.444 52.037 -0.038 0.000 0.617 69 A CB -0.569 18.388 19.000 -0.072 0.000 0.827 69 A HN 0.442 nan 8.150 nan 0.000 0.443 70 M N -1.504 118.093 119.600 -0.005 0.000 2.159 70 M HA -0.093 4.389 4.480 0.003 0.000 0.263 70 M C 1.733 178.112 176.300 0.132 0.000 1.063 70 M CA 1.415 56.736 55.300 0.034 0.000 1.110 70 M CB -0.730 31.863 32.600 -0.011 0.000 1.374 70 M HN 0.451 nan 8.290 nan 0.000 0.411 71 Y N 0.324 120.642 120.300 0.030 0.000 2.224 71 Y HA -0.142 4.410 4.550 0.003 0.000 0.289 71 Y C 2.363 178.278 175.900 0.024 0.000 1.146 71 Y CA 1.273 59.386 58.100 0.021 0.000 1.182 71 Y CB -1.184 37.286 38.460 0.016 0.000 0.983 71 Y HN 0.432 nan 8.280 nan 0.000 0.524 72 Q N -0.576 119.335 119.800 0.186 0.000 2.369 72 Q HA -0.042 4.300 4.340 0.003 0.000 0.206 72 Q C 1.682 177.740 176.000 0.097 0.000 0.963 72 Q CA 0.582 56.455 55.803 0.117 0.000 0.894 72 Q CB -0.046 28.743 28.738 0.086 0.000 0.965 72 Q HN 0.463 nan 8.270 nan 0.000 0.475 73 L N -1.071 120.214 121.223 0.102 0.000 2.592 73 L HA 0.169 4.511 4.340 0.003 0.000 0.227 73 L C 1.031 177.962 176.870 0.102 0.000 1.127 73 L CA 0.340 55.233 54.840 0.088 0.000 0.884 73 L CB 0.225 42.329 42.059 0.076 0.000 1.065 73 L HN 0.346 nan 8.230 nan 0.000 0.457 74 G N 0.043 108.914 108.800 0.118 0.000 2.136 74 G HA2 -0.210 3.752 3.960 0.003 0.000 0.242 74 G HA3 -0.210 3.752 3.960 0.003 0.000 0.242 74 G C 0.416 175.369 174.900 0.089 0.000 0.989 74 G CA -0.055 45.115 45.100 0.117 0.000 0.682 74 G HN 0.507 nan 8.290 nan 0.000 0.522 75 G N -1.682 107.181 108.800 0.106 0.000 2.705 75 G HA2 0.652 4.614 3.960 0.003 0.000 0.299 75 G HA3 0.652 4.614 3.960 0.003 0.000 0.299 75 G C -0.376 174.604 174.900 0.134 0.000 1.315 75 G CA -0.352 44.788 45.100 0.067 0.000 1.045 75 G HN 0.236 nan 8.290 nan 0.000 0.517 76 Q N -1.465 118.388 119.800 0.088 0.000 2.240 76 Q HA 0.692 5.034 4.340 0.003 0.000 0.260 76 Q C -0.802 175.263 176.000 0.109 0.000 1.018 76 Q CA -0.600 55.292 55.803 0.148 0.000 0.898 76 Q CB 2.165 30.937 28.738 0.056 0.000 1.301 76 Q HN 0.256 nan 8.270 nan 0.000 0.469 77 V N 1.665 121.652 119.914 0.122 0.000 2.841 77 V HA 0.588 4.710 4.120 0.003 0.000 0.310 77 V C -0.628 175.457 176.094 -0.015 0.000 1.090 77 V CA -0.633 61.662 62.300 -0.009 0.000 0.930 77 V CB 2.345 34.080 31.823 -0.147 0.000 1.014 77 V HN 0.591 nan 8.190 nan 0.000 0.425 78 I N 2.481 123.010 120.570 -0.068 0.000 2.569 78 I HA 0.397 4.569 4.170 0.003 0.000 0.290 78 I C -1.241 174.792 176.117 -0.141 0.000 1.088 78 I CA -0.492 60.763 61.300 -0.076 0.000 1.047 78 I CB 2.284 40.252 38.000 -0.054 0.000 1.237 78 I HN 0.522 nan 8.210 nan 0.000 0.421 79 D N 6.833 127.145 120.400 -0.147 0.000 2.295 79 D HA 0.409 5.051 4.640 0.003 0.000 0.248 79 D C -0.783 175.420 176.300 -0.162 0.000 1.154 79 D CA -0.092 53.776 54.000 -0.220 0.000 0.857 79 D CB 1.045 41.731 40.800 -0.190 0.000 1.117 79 D HN 0.146 nan 8.370 nan 0.000 0.468 92 P HA 0.023 nan 4.420 nan 0.000 0.268 92 P C 1.136 178.324 177.300 -0.187 0.000 1.205 92 P CA -0.214 62.811 63.100 -0.125 0.000 0.771 92 P CB 1.027 32.643 31.700 -0.141 0.000 0.858 93 V N 2.229 122.001 119.914 -0.236 0.000 2.392 93 V HA -0.307 3.815 4.120 0.003 0.000 0.249 93 V C 2.401 178.223 176.094 -0.454 0.000 1.059 93 V CA 1.925 63.980 62.300 -0.409 0.000 1.051 93 V CB -1.420 30.060 31.823 -0.572 0.000 0.658 93 V HN 0.669 nan 8.190 nan 0.000 0.455 94 R N 0.507 120.704 120.500 -0.505 0.000 2.152 94 R HA -0.132 4.210 4.340 0.003 0.000 0.232 94 R C 1.697 177.689 176.300 -0.514 0.000 1.117 94 R CA 1.950 57.541 56.100 -0.848 0.000 0.981 94 R CB -0.842 28.586 30.300 -1.453 0.000 0.870 94 R HN 0.471 nan 8.270 nan 0.000 0.451 95 D N 0.609 120.810 120.400 -0.333 0.000 2.120 95 D HA -0.121 4.521 4.640 0.003 0.000 0.202 95 D C 2.004 178.217 176.300 -0.145 0.000 0.972 95 D CA 2.015 55.892 54.000 -0.205 0.000 0.837 95 D CB -0.521 40.191 40.800 -0.148 0.000 0.989 95 D HN 0.309 nan 8.370 nan 0.000 0.469 96 T N -0.198 114.276 114.554 -0.133 0.000 2.833 96 T HA -0.067 4.285 4.350 0.003 0.000 0.269 96 T C 1.906 176.587 174.700 -0.032 0.000 1.054 96 T CA 1.728 63.794 62.100 -0.057 0.000 1.135 96 T CB -0.160 68.702 68.868 -0.010 0.000 0.869 96 T HN 0.059 nan 8.240 nan 0.000 0.466 97 A N 1.375 124.138 122.820 -0.095 0.000 1.898 97 A HA 0.058 4.380 4.320 0.003 0.000 0.216 97 A C 2.546 180.139 177.584 0.015 0.000 1.181 97 A CA 1.325 53.368 52.037 0.010 0.000 0.620 97 A CB -0.620 18.371 19.000 -0.015 0.000 0.819 97 A HN 0.577 nan 8.150 nan 0.000 0.442 98 R N -0.711 119.770 120.500 -0.031 0.000 2.096 98 R HA -0.079 4.263 4.340 0.003 0.000 0.235 98 R C 2.014 178.250 176.300 -0.106 0.000 1.127 98 R CA 1.451 57.531 56.100 -0.033 0.000 0.968 98 R CB -0.441 29.833 30.300 -0.044 0.000 0.861 98 R HN 0.399 nan 8.270 nan 0.000 0.440 99 V N 0.858 120.689 119.914 -0.139 0.000 2.379 99 V HA -0.197 3.924 4.120 0.003 0.000 0.245 99 V C 2.084 177.945 176.094 -0.390 0.000 1.044 99 V CA 1.272 63.407 62.300 -0.274 0.000 1.036 99 V CB -0.326 31.401 31.823 -0.160 0.000 0.664 99 V HN 0.187 nan 8.190 nan 0.000 0.453 100 L N 1.193 122.336 121.223 -0.133 0.000 2.083 100 L HA -0.069 4.273 4.340 0.003 0.000 0.209 100 L C 2.478 179.316 176.870 -0.053 0.000 1.083 100 L CA 2.221 57.047 54.840 -0.024 0.000 0.752 100 L CB -1.478 40.624 42.059 0.073 0.000 0.899 100 L HN 0.365 nan 8.230 nan 0.000 0.433 101 G N -1.458 107.305 108.800 -0.060 0.000 2.498 101 G HA2 -0.205 3.756 3.960 0.003 0.000 0.219 101 G HA3 -0.205 3.756 3.960 0.003 0.000 0.219 101 G C 1.629 176.483 174.900 -0.078 0.000 1.119 101 G CA 0.196 45.275 45.100 -0.035 0.000 0.766 101 G HN 0.207 nan 8.290 nan 0.000 0.552 102 R N -0.867 119.504 120.500 -0.214 0.000 2.280 102 R HA 0.169 4.511 4.340 0.003 0.000 0.195 102 R C 1.208 177.439 176.300 -0.115 0.000 0.935 102 R CA 0.252 56.215 56.100 -0.228 0.000 1.033 102 R CB -0.206 29.865 30.300 -0.380 0.000 0.964 102 R HN 0.489 nan 8.270 nan 0.000 0.489 103 Y N -0.609 119.697 120.300 0.010 0.000 2.506 103 Y HA 0.139 4.690 4.550 0.003 0.000 0.287 103 Y C 1.359 177.259 175.900 -0.001 0.000 1.147 103 Y CA -0.788 57.314 58.100 0.003 0.000 1.241 103 Y CB -0.377 38.082 38.460 -0.001 0.000 1.279 103 Y HN -0.241 nan 8.280 nan 0.000 0.527 104 V N -1.832 118.177 119.914 0.158 0.000 3.267 104 V HA 0.457 4.579 4.120 0.003 0.000 0.317 104 V C 0.193 176.317 176.094 0.049 0.000 1.131 104 V CA -0.670 61.679 62.300 0.082 0.000 1.031 104 V CB 1.828 33.683 31.823 0.054 0.000 1.159 104 V HN 0.165 nan 8.190 nan 0.000 0.454 105 D N 0.404 120.823 120.400 0.032 0.000 2.433 105 D HA 0.388 5.030 4.640 0.003 0.000 0.211 105 D C 0.564 176.875 176.300 0.018 0.000 1.114 105 D CA 1.059 55.075 54.000 0.027 0.000 0.837 105 D CB 1.387 42.203 40.800 0.027 0.000 0.984 105 D HN 0.994 nan 8.370 nan 0.000 0.505 106 G N 0.555 109.359 108.800 0.007 0.000 2.616 106 G HA2 0.512 4.474 3.960 0.003 0.000 0.294 106 G HA3 0.512 4.474 3.960 0.003 0.000 0.294 106 G C -1.873 173.006 174.900 -0.036 0.000 1.489 106 G CA -0.696 44.400 45.100 -0.006 0.000 0.836 106 G HN 0.009 nan 8.290 nan 0.000 0.527 107 L N 0.821 122.013 121.223 -0.052 0.000 2.406 107 L HA 0.729 5.070 4.340 0.003 0.000 0.272 107 L C 0.198 176.973 176.870 -0.158 0.000 0.980 107 L CA -1.032 53.746 54.840 -0.104 0.000 0.831 107 L CB 2.269 44.285 42.059 -0.071 0.000 1.253 107 L HN 0.772 nan 8.230 nan 0.000 0.406 108 A N 5.317 127.979 122.820 -0.263 0.000 2.256 108 A HA 0.757 5.079 4.320 0.003 0.000 0.317 108 A C -0.732 176.731 177.584 -0.202 0.000 1.318 108 A CA -0.391 51.412 52.037 -0.390 0.000 0.894 108 A CB 0.759 19.200 19.000 -0.931 0.000 1.165 108 A HN 0.734 nan 8.150 nan 0.000 0.525 109 I N 1.373 121.857 120.570 -0.143 0.000 2.608 109 I HA 0.633 4.805 4.170 0.003 0.000 0.295 109 I C -0.771 175.282 176.117 -0.107 0.000 1.049 109 I CA -0.913 60.330 61.300 -0.094 0.000 1.063 109 I CB 1.814 39.624 38.000 -0.317 0.000 1.248 109 I HN 0.575 nan 8.210 nan 0.000 0.424 110 R N 5.356 125.810 120.500 -0.076 0.000 2.275 110 R HA 0.449 4.791 4.340 0.003 0.000 0.326 110 R C -0.699 175.418 176.300 -0.306 0.000 0.973 110 R CA -0.328 55.615 56.100 -0.262 0.000 0.854 110 R CB 1.760 31.789 30.300 -0.452 0.000 1.156 110 R HN 0.887 nan 8.270 nan 0.000 0.487 111 T N -1.543 112.823 114.554 -0.314 0.000 2.773 111 T HA 0.461 4.812 4.350 0.003 0.000 0.278 111 T C 0.590 175.031 174.700 -0.433 0.000 1.011 111 T CA -0.608 61.264 62.100 -0.380 0.000 1.014 111 T CB 0.775 69.570 68.868 -0.121 0.000 1.293 111 T HN 0.205 nan 8.240 nan 0.000 0.554 112 F N 0.716 120.683 119.950 0.028 0.000 2.343 112 F HA 0.583 5.112 4.527 0.003 0.000 0.286 112 F C 1.732 177.559 175.800 0.045 0.000 1.057 112 F CA 0.052 58.070 58.000 0.029 0.000 1.365 112 F CB -0.506 38.514 39.000 0.032 0.000 1.114 112 F HN 0.756 nan 8.300 nan 0.000 0.545 113 A N 0.353 123.309 122.820 0.226 0.000 2.301 113 A HA 0.331 4.653 4.320 0.003 0.000 0.298 113 A C 1.085 178.729 177.584 0.101 0.000 1.185 113 A CA -0.378 51.747 52.037 0.147 0.000 0.830 113 A CB 0.856 19.933 19.000 0.129 0.000 1.112 113 A HN 0.293 nan 8.150 nan 0.000 0.508 114 Q N 1.733 121.581 119.800 0.081 0.000 2.135 114 Q HA -0.150 4.191 4.340 0.003 0.000 0.204 114 Q C 1.902 177.934 176.000 0.054 0.000 0.981 114 Q CA 2.789 58.629 55.803 0.061 0.000 0.856 114 Q CB -0.401 28.343 28.738 0.011 0.000 0.902 114 Q HN 0.913 nan 8.270 nan 0.000 0.425 115 T N -0.548 114.031 114.554 0.042 0.000 2.720 115 T HA -0.236 4.116 4.350 0.003 0.000 0.268 115 T C 1.620 176.369 174.700 0.083 0.000 1.037 115 T CA 1.713 63.841 62.100 0.047 0.000 1.144 115 T CB -0.306 68.580 68.868 0.030 0.000 0.864 115 T HN 0.586 nan 8.240 nan 0.000 0.444 116 E N -0.364 119.900 120.200 0.107 0.000 2.110 116 E HA -0.123 4.228 4.350 0.003 0.000 0.193 116 E C 2.187 178.936 176.600 0.248 0.000 0.988 116 E CA 1.036 57.532 56.400 0.159 0.000 0.804 116 E CB -0.306 29.499 29.700 0.175 0.000 0.745 116 E HN 0.458 nan 8.360 nan 0.000 0.458 117 L N 1.464 122.794 121.223 0.177 0.000 2.083 117 L HA -0.170 4.172 4.340 0.003 0.000 0.209 117 L C 1.749 178.733 176.870 0.191 0.000 1.083 117 L CA 1.901 56.838 54.840 0.162 0.000 0.752 117 L CB -0.238 41.863 42.059 0.071 0.000 0.899 117 L HN 0.135 nan 8.230 nan 0.000 0.433 118 E N -0.981 119.306 120.200 0.145 0.000 2.152 118 E HA -0.181 4.171 4.350 0.003 0.000 0.192 118 E C 2.006 178.703 176.600 0.162 0.000 0.983 118 E CA 0.758 57.236 56.400 0.129 0.000 0.818 118 E CB -0.110 29.642 29.700 0.086 0.000 0.758 118 E HN 0.484 nan 8.360 nan 0.000 0.467 119 E N 0.473 120.768 120.200 0.158 0.000 2.038 119 E HA -0.198 4.154 4.350 0.003 0.000 0.195 119 E C 1.908 178.623 176.600 0.192 0.000 1.000 119 E CA 1.284 57.765 56.400 0.134 0.000 0.803 119 E CB -0.267 29.467 29.700 0.056 0.000 0.750 119 E HN 0.379 nan 8.360 nan 0.000 0.448 120 Y N 0.657 121.040 120.300 0.137 0.000 2.097 120 Y HA -0.251 4.301 4.550 0.003 0.000 0.282 120 Y C 2.487 178.459 175.900 0.120 0.000 1.152 120 Y CA 1.470 59.645 58.100 0.124 0.000 1.136 120 Y CB -0.630 37.869 38.460 0.065 0.000 0.975 120 Y HN 0.082 nan 8.280 nan 0.000 0.498 121 A N -0.775 122.201 122.820 0.259 0.000 1.940 121 A HA -0.286 4.036 4.320 0.003 0.000 0.219 121 A C 2.144 179.789 177.584 0.102 0.000 1.176 121 A CA 2.055 54.180 52.037 0.146 0.000 0.631 121 A CB -1.033 18.028 19.000 0.102 0.000 0.814 121 A HN 0.608 nan 8.150 nan 0.000 0.446 122 H N -1.811 117.250 119.070 -0.015 0.000 2.321 122 H HA -0.150 4.408 4.556 0.003 0.000 0.300 122 H C 1.578 176.751 175.328 -0.259 0.000 1.087 122 H CA 2.179 58.121 56.048 -0.177 0.000 1.319 122 H CB -0.132 29.455 29.762 -0.293 0.000 1.379 122 H HN 0.586 nan 8.280 nan 0.000 0.501 123 Y N -0.323 120.106 120.300 0.216 0.000 2.476 123 Y HA 0.231 4.782 4.550 0.003 0.000 0.283 123 Y C 2.729 178.659 175.900 0.050 0.000 1.109 123 Y CA 0.624 58.794 58.100 0.115 0.000 1.246 123 Y CB -0.282 38.185 38.460 0.013 0.000 1.068 123 Y HN 0.252 nan 8.280 nan 0.000 0.552 124 A N 0.096 123.035 122.820 0.199 0.000 1.908 124 A HA 0.040 4.362 4.320 0.003 0.000 0.218 124 A C 2.303 179.932 177.584 0.075 0.000 1.181 124 A CA 1.830 53.945 52.037 0.131 0.000 0.627 124 A CB -1.352 17.735 19.000 0.145 0.000 0.818 124 A HN 0.693 nan 8.150 nan 0.000 0.445 125 G N -1.370 107.462 108.800 0.054 0.000 2.162 125 G HA2 -0.248 3.714 3.960 0.003 0.000 0.260 125 G HA3 -0.248 3.714 3.960 0.003 0.000 0.260 125 G C 0.209 175.122 174.900 0.021 0.000 0.976 125 G CA 0.643 45.757 45.100 0.023 0.000 0.655 125 G HN 1.525 nan 8.290 nan 0.000 0.533 126 I N -3.619 116.971 120.570 0.032 0.000 2.969 126 I HA 0.697 4.869 4.170 0.003 0.000 0.307 126 I C -2.631 173.505 176.117 0.030 0.000 1.149 126 I CA -3.328 57.989 61.300 0.029 0.000 1.008 126 I CB 1.724 39.741 38.000 0.028 0.000 1.232 126 I HN -0.183 nan 8.210 nan 0.000 0.435 127 P HA 0.067 nan 4.420 nan 0.000 0.261 127 P C -0.835 176.477 177.300 0.020 0.000 1.173 127 P CA 0.105 63.220 63.100 0.024 0.000 0.760 127 P CB 0.493 32.206 31.700 0.022 0.000 0.783 128 V N 5.814 125.743 119.914 0.025 0.000 2.487 128 V HA 0.413 4.534 4.120 0.003 0.000 0.298 128 V C 0.266 176.368 176.094 0.012 0.000 1.028 128 V CA -0.452 61.857 62.300 0.015 0.000 0.860 128 V CB 1.608 33.457 31.823 0.044 0.000 0.991 128 V HN 0.368 nan 8.190 nan 0.000 0.427 129 I N 3.858 124.420 120.570 -0.013 0.000 2.441 129 I HA 0.399 4.571 4.170 0.003 0.000 0.295 129 I C 0.003 176.122 176.117 0.003 0.000 0.994 129 I CA -0.641 60.670 61.300 0.019 0.000 1.144 129 I CB 1.861 39.892 38.000 0.052 0.000 1.314 129 I HN 0.524 nan 8.210 nan 0.000 0.445 130 N N 4.734 123.464 118.700 0.049 0.000 2.399 130 N HA 0.208 4.949 4.740 0.003 0.000 0.259 130 N C 0.500 176.057 175.510 0.077 0.000 1.160 130 N CA 0.053 53.125 53.050 0.037 0.000 0.946 130 N CB 1.541 40.065 38.487 0.062 0.000 1.156 130 N HN 0.774 nan 8.380 nan 0.000 0.489 131 A N 4.181 126.995 122.820 -0.009 0.000 2.016 131 A HA 0.238 4.560 4.320 0.003 0.000 0.217 131 A C 0.649 178.157 177.584 -0.127 0.000 1.162 131 A CA 0.492 52.543 52.037 0.022 0.000 0.662 131 A CB 0.011 18.894 19.000 -0.194 0.000 0.812 131 A HN 0.686 nan 8.150 nan 0.000 0.450 132 L N -1.055 120.042 121.223 -0.210 0.000 4.430 132 L HA 0.273 4.615 4.340 0.003 0.000 0.247 132 L C -1.039 175.702 176.870 -0.215 0.000 1.038 132 L CA 0.041 54.674 54.840 -0.344 0.000 1.028 132 L CB 1.250 42.963 42.059 -0.576 0.000 1.733 132 L HN 0.375 nan 8.230 nan 0.000 0.444 133 T N -1.660 112.826 114.554 -0.114 0.000 2.838 133 T HA 0.423 4.775 4.350 0.003 0.000 0.292 133 T C 0.128 174.854 174.700 0.044 0.000 1.113 133 T CA -0.627 61.458 62.100 -0.027 0.000 1.008 133 T CB 1.784 70.681 68.868 0.049 0.000 1.259 133 T HN 0.494 nan 8.240 nan 0.000 0.520 134 D N -0.619 119.857 120.400 0.127 0.000 2.264 134 D HA -0.028 4.613 4.640 0.003 0.000 0.208 134 D C 1.454 177.859 176.300 0.175 0.000 0.966 134 D CA 1.346 55.440 54.000 0.156 0.000 0.864 134 D CB -0.161 40.756 40.800 0.196 0.000 0.933 134 D HN 0.732 nan 8.370 nan 0.000 0.499 135 H N -0.387 118.747 119.070 0.106 0.000 2.431 135 H HA 0.249 4.807 4.556 0.003 0.000 0.295 135 H C 0.379 175.839 175.328 0.220 0.000 1.038 135 H CA 0.819 56.973 56.048 0.177 0.000 1.360 135 H CB 0.687 30.524 29.762 0.125 0.000 1.433 135 H HN -0.036 nan 8.280 nan 0.000 0.536 136 E N -1.407 118.856 120.200 0.106 0.000 2.458 136 E HA 0.176 4.527 4.350 0.003 0.000 0.278 136 E C -1.386 175.278 176.600 0.108 0.000 1.004 136 E CA -0.755 55.681 56.400 0.060 0.000 0.823 136 E CB 2.155 31.902 29.700 0.079 0.000 1.396 136 E HN 0.345 nan 8.360 nan 0.000 0.463 137 H N 1.058 120.122 119.070 -0.008 0.000 2.696 137 H HA 0.201 4.759 4.556 0.003 0.000 0.221 137 H C -2.279 173.048 175.328 -0.000 0.000 1.399 137 H CA -1.836 54.211 56.048 -0.001 0.000 1.408 137 H CB 0.957 30.712 29.762 -0.011 0.000 1.853 137 H HN 0.195 nan 8.280 nan 0.000 0.546 138 P HA -0.204 nan 4.420 nan 0.000 0.214 138 P C 1.371 178.683 177.300 0.020 0.000 1.163 138 P CA 1.398 64.537 63.100 0.066 0.000 0.889 138 P CB 0.206 31.955 31.700 0.082 0.000 0.790 139 C N -1.520 117.822 119.300 0.069 0.000 2.413 139 C HA -0.143 4.319 4.460 0.003 0.000 0.277 139 C C 2.827 177.736 174.990 -0.136 0.000 1.265 139 C CA 1.047 60.059 59.018 -0.009 0.000 1.752 139 C CB -1.728 26.037 27.740 0.042 0.000 1.998 139 C HN 0.281 nan 8.230 nan 0.000 0.489 140 Q N 1.167 120.765 119.800 -0.337 0.000 2.020 140 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 140 Q C 2.067 177.950 176.000 -0.195 0.000 0.982 140 Q CA 2.221 57.754 55.803 -0.450 0.000 0.838 140 Q CB -0.564 27.574 28.738 -1.000 0.000 0.899 140 Q HN 0.452 nan 8.270 nan 0.000 0.423 141 V N 0.639 120.456 119.914 -0.162 0.000 2.407 141 V HA -0.235 3.887 4.120 0.003 0.000 0.248 141 V C 2.399 178.460 176.094 -0.054 0.000 1.055 141 V CA 1.603 63.849 62.300 -0.092 0.000 1.049 141 V CB -0.893 30.871 31.823 -0.099 0.000 0.662 141 V HN 0.559 nan 8.190 nan 0.000 0.455 142 V N -0.846 119.036 119.914 -0.053 0.000 2.594 142 V HA -0.124 3.998 4.120 0.003 0.000 0.253 142 V C 2.366 178.448 176.094 -0.019 0.000 1.069 142 V CA 1.935 64.215 62.300 -0.034 0.000 1.082 142 V CB -1.142 30.663 31.823 -0.030 0.000 0.680 142 V HN 0.380 nan 8.190 nan 0.000 0.469 143 A N 0.576 123.378 122.820 -0.031 0.000 1.929 143 A HA -0.107 4.215 4.320 0.003 0.000 0.216 143 A C 1.960 179.559 177.584 0.024 0.000 1.176 143 A CA 1.534 53.566 52.037 -0.008 0.000 0.628 143 A CB -0.653 18.323 19.000 -0.039 0.000 0.816 143 A HN 0.584 nan 8.150 nan 0.000 0.444 144 D N 0.034 120.455 120.400 0.035 0.000 2.097 144 D HA -0.121 4.521 4.640 0.003 0.000 0.197 144 D C 1.797 178.143 176.300 0.077 0.000 0.984 144 D CA 0.936 54.992 54.000 0.094 0.000 0.826 144 D CB -0.396 40.515 40.800 0.184 0.000 0.973 144 D HN 0.238 nan 8.370 nan 0.000 0.460 145 L N 1.060 122.307 121.223 0.039 0.000 2.012 145 L HA -0.116 4.226 4.340 0.003 0.000 0.210 145 L C 2.453 179.344 176.870 0.036 0.000 1.073 145 L CA 1.105 55.961 54.840 0.025 0.000 0.748 145 L CB -0.952 41.098 42.059 -0.015 0.000 0.891 145 L HN 0.084 nan 8.230 nan 0.000 0.431 146 L N -1.462 119.782 121.223 0.034 0.000 2.191 146 L HA -0.227 4.115 4.340 0.003 0.000 0.212 146 L C 2.136 179.036 176.870 0.051 0.000 1.103 146 L CA 1.360 56.225 54.840 0.042 0.000 0.769 146 L CB -0.230 41.861 42.059 0.054 0.000 0.908 146 L HN 0.339 nan 8.230 nan 0.000 0.438 147 T N -0.098 114.492 114.554 0.060 0.000 2.851 147 T HA -0.077 4.275 4.350 0.003 0.000 0.262 147 T C 1.873 176.620 174.700 0.078 0.000 1.043 147 T CA 1.208 63.344 62.100 0.061 0.000 1.140 147 T CB -0.082 68.820 68.868 0.057 0.000 0.872 147 T HN 0.241 nan 8.240 nan 0.000 0.446 148 I N 1.276 121.917 120.570 0.118 0.000 2.179 148 I HA -0.195 3.977 4.170 0.003 0.000 0.242 148 I C 2.782 179.025 176.117 0.210 0.000 1.088 148 I CA 1.264 62.691 61.300 0.212 0.000 1.357 148 I CB -0.340 37.769 38.000 0.182 0.000 1.051 148 I HN 0.117 nan 8.210 nan 0.000 0.409 149 R N 1.875 122.441 120.500 0.110 0.000 2.096 149 R HA -0.216 4.126 4.340 0.003 0.000 0.240 149 R C 1.915 178.233 176.300 0.031 0.000 1.139 149 R CA 1.901 58.041 56.100 0.066 0.000 0.952 149 R CB -0.630 29.679 30.300 0.015 0.000 0.854 149 R HN 0.398 nan 8.270 nan 0.000 0.436 150 E N -0.630 119.575 120.200 0.009 0.000 2.265 150 E HA -0.133 4.219 4.350 0.003 0.000 0.196 150 E C 1.339 177.907 176.600 -0.053 0.000 0.996 150 E CA 1.266 57.653 56.400 -0.022 0.000 0.832 150 E CB -0.093 29.606 29.700 -0.002 0.000 0.756 150 E HN 0.502 nan 8.360 nan 0.000 0.491 151 N N -0.778 117.880 118.700 -0.071 0.000 2.402 151 N HA 0.036 4.778 4.740 0.003 0.000 0.174 151 N C 0.606 175.828 175.510 -0.480 0.000 1.027 151 N CA 0.621 53.498 53.050 -0.288 0.000 0.891 151 N CB 0.309 38.558 38.487 -0.396 0.000 1.016 151 N HN 0.046 nan 8.380 nan 0.000 0.439 152 F N -1.312 118.621 119.950 -0.028 0.000 2.706 152 F HA 0.383 4.912 4.527 0.003 0.000 0.313 152 F C 1.505 177.275 175.800 -0.049 0.000 1.096 152 F CA -0.171 57.803 58.000 -0.044 0.000 1.219 152 F CB 0.655 39.609 39.000 -0.077 0.000 1.051 152 F HN -0.047 nan 8.300 nan 0.000 0.568 153 G N 1.910 110.762 108.800 0.087 0.000 2.166 153 G HA2 -0.318 3.644 3.960 0.003 0.000 0.260 153 G HA3 -0.318 3.644 3.960 0.003 0.000 0.260 153 G C 0.252 175.173 174.900 0.035 0.000 0.986 153 G CA 0.664 45.782 45.100 0.031 0.000 0.683 153 G HN 0.574 nan 8.290 nan 0.000 0.527 154 R N -2.595 117.944 120.500 0.065 0.000 2.741 154 R HA 0.724 5.066 4.340 0.003 0.000 0.276 154 R C 0.025 176.339 176.300 0.023 0.000 1.028 154 R CA -0.838 55.280 56.100 0.030 0.000 0.865 154 R CB 0.242 30.544 30.300 0.005 0.000 1.268 154 R HN 0.141 nan 8.270 nan 0.000 0.475 155 L N -0.479 120.748 121.223 0.007 0.000 2.713 155 L HA 0.466 4.808 4.340 0.003 0.000 0.223 155 L C 0.811 177.662 176.870 -0.032 0.000 1.040 155 L CA 0.239 55.075 54.840 -0.008 0.000 0.894 155 L CB 0.349 42.423 42.059 0.025 0.000 1.361 155 L HN 0.813 nan 8.230 nan 0.000 0.490 156 A N 0.295 123.113 122.820 -0.004 0.000 2.445 156 A HA 0.431 4.753 4.320 0.003 0.000 0.242 156 A C 1.333 178.890 177.584 -0.046 0.000 1.075 156 A CA 0.860 52.892 52.037 -0.009 0.000 0.777 156 A CB -0.043 18.964 19.000 0.012 0.000 1.013 156 A HN 0.629 nan 8.150 nan 0.000 0.493 157 G N 0.361 109.139 108.800 -0.037 0.000 2.363 157 G HA2 -0.193 3.769 3.960 0.003 0.000 0.238 157 G HA3 -0.193 3.769 3.960 0.003 0.000 0.238 157 G C 0.213 175.074 174.900 -0.065 0.000 1.062 157 G CA 0.385 45.459 45.100 -0.043 0.000 0.629 157 G HN 0.887 nan 8.290 nan 0.000 0.514 158 L N 0.996 122.129 121.223 -0.151 0.000 2.479 158 L HA 0.549 4.891 4.340 0.003 0.000 0.270 158 L C 0.797 177.683 176.870 0.027 0.000 1.236 158 L CA 0.584 55.290 54.840 -0.223 0.000 0.823 158 L CB 0.810 42.645 42.059 -0.373 0.000 1.098 158 L HN 0.374 nan 8.230 nan 0.000 0.500 159 K N 2.532 123.076 120.400 0.240 0.000 2.426 159 K HA 0.440 4.762 4.320 0.003 0.000 0.254 159 K C -1.801 174.838 176.600 0.066 0.000 0.936 159 K CA -0.727 55.624 56.287 0.106 0.000 0.801 159 K CB 1.327 33.857 32.500 0.049 0.000 1.139 159 K HN 0.371 nan 8.250 nan 0.000 0.424 160 L N 3.675 124.923 121.223 0.041 0.000 2.313 160 L HA 0.655 4.997 4.340 0.003 0.000 0.283 160 L C -1.320 175.589 176.870 0.064 0.000 1.013 160 L CA -0.149 54.725 54.840 0.057 0.000 0.816 160 L CB 1.105 43.192 42.059 0.046 0.000 1.236 160 L HN 0.796 nan 8.230 nan 0.000 0.419 161 A N 5.502 128.372 122.820 0.083 0.000 2.304 161 A HA 0.507 4.828 4.320 0.003 0.000 0.314 161 A C -1.703 175.971 177.584 0.151 0.000 1.187 161 A CA -0.483 51.607 52.037 0.089 0.000 0.810 161 A CB 0.659 19.682 19.000 0.038 0.000 1.183 161 A HN 0.724 nan 8.150 nan 0.000 0.487 162 Y N 3.078 123.404 120.300 0.043 0.000 2.341 162 Y HA 0.562 5.114 4.550 0.003 0.000 0.337 162 Y C -0.342 175.612 175.900 0.091 0.000 1.014 162 Y CA -0.669 57.471 58.100 0.068 0.000 1.111 162 Y CB 1.819 40.271 38.460 -0.013 0.000 1.194 162 Y HN 0.829 nan 8.280 nan 0.000 0.462 163 V N 4.096 123.758 119.914 -0.421 0.000 2.638 163 V HA 1.053 5.175 4.120 0.003 0.000 0.306 163 V C -0.160 175.773 176.094 -0.269 0.000 1.052 163 V CA 0.225 62.447 62.300 -0.131 0.000 0.885 163 V CB 0.929 32.760 31.823 0.014 0.000 0.999 163 V HN 1.332 nan 8.190 nan 0.000 0.424 164 G N 3.852 112.675 108.800 0.038 0.000 2.233 164 G HA2 0.106 4.067 3.960 0.003 0.000 0.162 164 G HA3 0.106 4.067 3.960 0.003 0.000 0.162 164 G C -1.343 173.773 174.900 0.360 0.000 1.327 164 G CA 0.070 45.297 45.100 0.212 0.000 1.187 164 G HN 1.224 nan 8.290 nan 0.000 0.479 165 D N 0.784 121.499 120.400 0.524 0.000 2.225 165 D HA 0.528 5.170 4.640 0.003 0.000 0.248 165 D C 0.887 177.405 176.300 0.363 0.000 1.096 165 D CA 0.629 54.936 54.000 0.511 0.000 0.863 165 D CB 1.068 42.124 40.800 0.428 0.000 1.156 165 D HN 0.888 nan 8.370 nan 0.000 0.450 166 G N 3.902 112.836 108.800 0.223 0.000 2.690 166 G HA2 0.178 4.140 3.960 0.003 0.000 0.294 166 G HA3 0.178 4.140 3.960 0.003 0.000 0.294 166 G C 0.175 174.980 174.900 -0.158 0.000 0.793 166 G CA -0.500 44.599 45.100 -0.001 0.000 1.818 166 G HN 0.630 nan 8.290 nan 0.000 0.515 167 N N 0.667 119.217 118.700 -0.251 0.000 2.938 167 N HA 0.169 4.911 4.740 0.003 0.000 0.335 167 N C 1.369 176.530 175.510 -0.583 0.000 1.358 167 N CA -0.566 52.297 53.050 -0.313 0.000 0.812 167 N CB 0.103 38.552 38.487 -0.064 0.000 1.233 167 N HN 0.179 nan 8.380 nan 0.000 0.593 168 N N -0.514 118.003 118.700 -0.305 0.000 2.104 168 N HA -0.213 4.529 4.740 0.003 0.000 0.190 168 N C 1.559 176.981 175.510 -0.146 0.000 1.024 168 N CA 2.314 55.245 53.050 -0.199 0.000 0.853 168 N CB -1.210 37.259 38.487 -0.030 0.000 1.008 168 N HN 0.467 nan 8.380 nan 0.000 0.424 169 V N -2.377 117.470 119.914 -0.112 0.000 2.453 169 V HA 0.170 4.292 4.120 0.003 0.000 0.247 169 V C 2.342 178.232 176.094 -0.341 0.000 1.048 169 V CA 1.376 63.600 62.300 -0.127 0.000 1.049 169 V CB -1.189 30.628 31.823 -0.009 0.000 0.672 169 V HN 0.397 nan 8.190 nan 0.000 0.457 170 A N 0.100 122.598 122.820 -0.537 0.000 1.883 170 A HA -0.240 4.082 4.320 0.003 0.000 0.217 170 A C 2.037 179.408 177.584 -0.353 0.000 1.186 170 A CA 2.195 53.775 52.037 -0.763 0.000 0.624 170 A CB -1.287 17.174 19.000 -0.898 0.000 0.822 170 A HN 0.797 nan 8.150 nan 0.000 0.444 171 H N -0.837 118.050 119.070 -0.305 0.000 2.319 171 H HA -0.101 4.456 4.556 0.003 0.000 0.299 171 H C 2.526 177.731 175.328 -0.205 0.000 1.092 171 H CA 1.229 57.126 56.048 -0.251 0.000 1.302 171 H CB 0.080 29.644 29.762 -0.329 0.000 1.373 171 H HN 0.502 nan 8.280 nan 0.000 0.497 172 S N 0.277 115.945 115.700 -0.054 0.000 2.428 172 S HA -0.061 4.411 4.470 0.003 0.000 0.230 172 S C 2.167 176.697 174.600 -0.117 0.000 1.014 172 S CA 0.487 58.647 58.200 -0.068 0.000 0.957 172 S CB -0.019 63.153 63.200 -0.047 0.000 0.784 172 S HN 0.246 nan 8.310 nan 0.000 0.499 173 L N 0.899 122.004 121.223 -0.197 0.000 2.093 173 L HA -0.039 4.302 4.340 0.003 0.000 0.208 173 L C 2.133 178.913 176.870 -0.150 0.000 1.085 173 L CA 0.843 55.548 54.840 -0.226 0.000 0.755 173 L CB -0.456 41.374 42.059 -0.382 0.000 0.904 173 L HN 0.300 nan 8.230 nan 0.000 0.435 174 L N -0.560 120.583 121.223 -0.134 0.000 1.994 174 L HA -0.260 4.082 4.340 0.003 0.000 0.208 174 L C 2.488 179.321 176.870 -0.061 0.000 1.071 174 L CA 1.429 56.218 54.840 -0.084 0.000 0.745 174 L CB -0.490 41.530 42.059 -0.066 0.000 0.892 174 L HN 0.260 nan 8.230 nan 0.000 0.431 175 L N -0.760 120.429 121.223 -0.057 0.000 2.056 175 L HA -0.112 4.230 4.340 0.003 0.000 0.207 175 L C 2.655 179.501 176.870 -0.040 0.000 1.078 175 L CA 1.307 56.123 54.840 -0.040 0.000 0.749 175 L CB -1.110 40.931 42.059 -0.030 0.000 0.901 175 L HN 0.318 nan 8.230 nan 0.000 0.433 176 G N -0.857 107.909 108.800 -0.055 0.000 2.404 176 G HA2 -0.207 3.754 3.960 0.003 0.000 0.215 176 G HA3 -0.207 3.754 3.960 0.003 0.000 0.215 176 G C 1.643 176.508 174.900 -0.058 0.000 1.174 176 G CA 0.817 45.881 45.100 -0.060 0.000 0.780 176 G HN 0.354 nan 8.290 nan 0.000 0.537 177 C N 0.969 120.234 119.300 -0.058 0.000 2.413 177 C HA 0.091 4.553 4.460 0.003 0.000 0.278 177 C C 3.558 178.531 174.990 -0.027 0.000 1.224 177 C CA 1.127 60.119 59.018 -0.043 0.000 1.732 177 C CB -1.059 26.655 27.740 -0.043 0.000 2.050 177 C HN 0.578 nan 8.230 nan 0.000 0.463 178 A N 0.567 123.372 122.820 -0.024 0.000 1.903 178 A HA -0.292 4.030 4.320 0.003 0.000 0.219 178 A C 2.097 179.681 177.584 -0.000 0.000 1.191 178 A CA 2.184 54.215 52.037 -0.010 0.000 0.638 178 A CB -0.645 18.348 19.000 -0.012 0.000 0.823 178 A HN 0.735 nan 8.150 nan 0.000 0.451 179 K N -0.624 119.771 120.400 -0.009 0.000 2.211 179 K HA -0.100 4.221 4.320 0.003 0.000 0.204 179 K C 1.445 178.057 176.600 0.019 0.000 1.047 179 K CA 1.569 57.857 56.287 0.002 0.000 0.935 179 K CB -0.291 32.196 32.500 -0.023 0.000 0.728 179 K HN 0.617 nan 8.250 nan 0.000 0.452 180 V N -3.958 115.952 119.914 -0.007 0.000 3.578 180 V HA 0.382 4.504 4.120 0.003 0.000 0.290 180 V C 0.846 176.986 176.094 0.077 0.000 1.376 180 V CA 0.234 62.556 62.300 0.037 0.000 1.083 180 V CB 0.081 31.874 31.823 -0.050 0.000 0.911 180 V HN 0.325 nan 8.190 nan 0.000 0.433 181 G N 0.586 109.412 108.800 0.043 0.000 2.136 181 G HA2 -0.308 3.653 3.960 0.003 0.000 0.242 181 G HA3 -0.308 3.653 3.960 0.003 0.000 0.242 181 G C -0.077 174.828 174.900 0.008 0.000 0.989 181 G CA 0.478 45.595 45.100 0.029 0.000 0.682 181 G HN 0.678 nan 8.290 nan 0.000 0.522 182 M N 1.789 121.388 119.600 -0.001 0.000 2.157 182 M HA 0.582 5.064 4.480 0.003 0.000 0.354 182 M C 0.403 176.699 176.300 -0.005 0.000 1.170 182 M CA -0.348 54.944 55.300 -0.012 0.000 1.060 182 M CB 0.857 33.444 32.600 -0.021 0.000 1.615 182 M HN 0.083 nan 8.290 nan 0.000 0.460 183 S N 5.417 121.119 115.700 0.003 0.000 2.564 183 S HA 0.482 4.953 4.470 0.003 0.000 0.278 183 S C -0.464 174.142 174.600 0.009 0.000 1.333 183 S CA -0.539 57.666 58.200 0.008 0.000 1.048 183 S CB 0.553 63.763 63.200 0.015 0.000 0.900 183 S HN 0.718 nan 8.310 nan 0.000 0.505 184 I N 1.745 122.319 120.570 0.007 0.000 2.569 184 I HA 0.673 4.844 4.170 0.003 0.000 0.290 184 I C -1.096 175.034 176.117 0.022 0.000 1.088 184 I CA -0.765 60.542 61.300 0.011 0.000 1.047 184 I CB 1.440 39.434 38.000 -0.010 0.000 1.237 184 I HN 0.663 nan 8.210 nan 0.000 0.421 185 A N 7.061 129.906 122.820 0.041 0.000 2.319 185 A HA 0.634 4.955 4.320 0.003 0.000 0.310 185 A C -1.439 176.202 177.584 0.094 0.000 1.152 185 A CA -0.535 51.534 52.037 0.054 0.000 0.783 185 A CB 1.579 20.608 19.000 0.047 0.000 1.184 185 A HN 0.616 nan 8.150 nan 0.000 0.474 186 V N 3.225 123.198 119.914 0.099 0.000 2.357 186 V HA 0.733 4.855 4.120 0.003 0.000 0.284 186 V C 0.134 176.330 176.094 0.170 0.000 1.018 186 V CA -0.034 62.364 62.300 0.163 0.000 0.841 186 V CB 0.968 32.843 31.823 0.086 0.000 0.991 186 V HN 1.373 nan 8.190 nan 0.000 0.437 187 A N 5.240 128.194 122.820 0.223 0.000 2.271 187 A HA 0.896 5.218 4.320 0.003 0.000 0.317 187 A C 0.149 177.860 177.584 0.212 0.000 1.245 187 A CA 0.148 52.327 52.037 0.236 0.000 0.857 187 A CB 1.129 20.283 19.000 0.256 0.000 1.175 187 A HN 1.324 nan 8.150 nan 0.000 0.512 188 T N 0.344 114.931 114.554 0.056 0.000 2.841 188 T HA 0.780 5.132 4.350 0.003 0.000 0.296 188 T C -3.285 171.136 174.700 -0.464 0.000 1.166 188 T CA -1.923 59.978 62.100 -0.332 0.000 1.007 188 T CB 1.614 70.438 68.868 -0.074 0.000 1.253 188 T HN 0.247 nan 8.240 nan 0.000 0.511 189 P HA 0.253 nan 4.420 nan 0.000 0.273 189 P C 0.880 178.116 177.300 -0.106 0.000 1.250 189 P CA -0.361 62.468 63.100 -0.452 0.000 0.793 189 P CB 0.453 31.677 31.700 -0.794 0.000 1.011 190 E N 0.809 120.998 120.200 -0.020 0.000 2.065 190 E HA -0.205 4.147 4.350 0.003 0.000 0.201 190 E C 1.646 178.256 176.600 0.018 0.000 1.016 190 E CA 1.925 58.334 56.400 0.013 0.000 0.818 190 E CB -0.848 28.858 29.700 0.009 0.000 0.749 190 E HN 0.635 nan 8.360 nan 0.000 0.453 191 G N -1.279 107.551 108.800 0.050 0.000 3.141 191 G HA2 0.014 3.975 3.960 0.003 0.000 0.218 191 G HA3 0.014 3.975 3.960 0.003 0.000 0.218 191 G C 0.049 174.743 174.900 -0.345 0.000 1.170 191 G CA -0.289 44.728 45.100 -0.138 0.000 0.769 191 G HN 0.140 nan 8.290 nan 0.000 0.546 192 F N 1.768 121.649 119.950 -0.116 0.000 2.879 192 F HA 0.263 4.791 4.527 0.003 0.000 0.354 192 F C 1.092 176.865 175.800 -0.044 0.000 1.291 192 F CA -1.246 56.717 58.000 -0.062 0.000 1.238 192 F CB -0.061 38.893 39.000 -0.077 0.000 1.005 192 F HN -0.041 nan 8.300 nan 0.000 0.508 193 T N -2.007 112.590 114.554 0.071 0.000 2.849 193 T HA 0.525 4.877 4.350 0.003 0.000 0.284 193 T C -2.448 172.298 174.700 0.077 0.000 1.004 193 T CA -2.051 60.086 62.100 0.062 0.000 1.021 193 T CB 1.342 70.233 68.868 0.037 0.000 1.013 193 T HN -0.138 nan 8.240 nan 0.000 0.527 194 P HA 0.164 nan 4.420 nan 0.000 0.270 194 P C -0.449 176.970 177.300 0.197 0.000 1.223 194 P CA -0.317 62.885 63.100 0.169 0.000 0.785 194 P CB 0.214 31.988 31.700 0.124 0.000 0.923 195 D N 3.070 123.678 120.400 0.347 0.000 2.451 195 D HA -0.031 4.610 4.640 0.003 0.000 0.254 195 D C -1.142 175.154 176.300 -0.007 0.000 1.204 195 D CA -1.708 52.344 54.000 0.086 0.000 0.896 195 D CB 0.222 40.976 40.800 -0.076 0.000 1.136 195 D HN 0.175 nan 8.370 nan 0.000 0.499 196 P HA -0.244 nan 4.420 nan 0.000 0.218 196 P C 0.954 178.242 177.300 -0.020 0.000 1.146 196 P CA 1.454 64.552 63.100 -0.003 0.000 0.820 196 P CB 0.125 31.825 31.700 0.001 0.000 0.778 197 A N 0.222 123.024 122.820 -0.029 0.000 1.929 197 A HA -0.089 4.232 4.320 0.003 0.000 0.216 197 A C 2.415 179.968 177.584 -0.052 0.000 1.176 197 A CA 1.966 53.983 52.037 -0.033 0.000 0.628 197 A CB -1.542 17.443 19.000 -0.026 0.000 0.816 197 A HN 0.219 nan 8.150 nan 0.000 0.444 198 V N -3.052 116.799 119.914 -0.105 0.000 2.591 198 V HA -0.079 4.043 4.120 0.003 0.000 0.249 198 V C 2.086 178.134 176.094 -0.077 0.000 1.053 198 V CA 2.351 64.573 62.300 -0.131 0.000 1.068 198 V CB -0.839 30.791 31.823 -0.323 0.000 0.689 198 V HN 0.313 nan 8.190 nan 0.000 0.462 199 S N 1.154 116.821 115.700 -0.055 0.000 2.368 199 S HA -0.018 4.453 4.470 0.003 0.000 0.225 199 S C 2.281 176.869 174.600 -0.020 0.000 1.030 199 S CA 1.685 59.870 58.200 -0.025 0.000 0.999 199 S CB -0.603 62.592 63.200 -0.007 0.000 0.844 199 S HN 0.929 nan 8.310 nan 0.000 0.459 200 A N 1.884 124.691 122.820 -0.020 0.000 1.877 200 A HA -0.111 4.210 4.320 0.003 0.000 0.216 200 A C 2.053 179.628 177.584 -0.015 0.000 1.186 200 A CA 1.872 53.901 52.037 -0.014 0.000 0.620 200 A CB -0.543 18.449 19.000 -0.013 0.000 0.822 200 A HN 0.361 nan 8.150 nan 0.000 0.443 201 R N 0.293 120.781 120.500 -0.020 0.000 2.148 201 R HA 0.062 4.404 4.340 0.003 0.000 0.227 201 R C 1.945 178.236 176.300 -0.016 0.000 1.103 201 R CA 1.778 57.868 56.100 -0.016 0.000 0.983 201 R CB -0.840 29.449 30.300 -0.018 0.000 0.874 201 R HN 0.379 nan 8.270 nan 0.000 0.451 202 A N -0.654 122.153 122.820 -0.022 0.000 1.897 202 A HA -0.023 4.298 4.320 0.003 0.000 0.215 202 A C 2.195 179.772 177.584 -0.012 0.000 1.181 202 A CA 1.541 53.566 52.037 -0.020 0.000 0.620 202 A CB -0.580 18.403 19.000 -0.028 0.000 0.821 202 A HN 0.404 nan 8.150 nan 0.000 0.443 203 S N -0.501 115.193 115.700 -0.010 0.000 2.356 203 S HA -0.186 4.286 4.470 0.003 0.000 0.223 203 S C 1.958 176.556 174.600 -0.003 0.000 1.032 203 S CA 1.381 59.578 58.200 -0.005 0.000 1.005 203 S CB -0.319 62.879 63.200 -0.003 0.000 0.867 203 S HN 0.745 nan 8.310 nan 0.000 0.449 204 E N 0.834 121.031 120.200 -0.004 0.000 2.097 204 E HA -0.185 4.167 4.350 0.003 0.000 0.196 204 E C 1.829 178.429 176.600 0.000 0.000 1.000 204 E CA 1.239 57.638 56.400 -0.002 0.000 0.804 204 E CB -0.090 29.608 29.700 -0.003 0.000 0.740 204 E HN 0.332 nan 8.360 nan 0.000 0.454 205 I N 1.116 121.686 120.570 -0.000 0.000 2.252 205 I HA -0.192 3.979 4.170 0.003 0.000 0.245 205 I C 2.597 178.717 176.117 0.006 0.000 1.102 205 I CA 1.251 62.553 61.300 0.004 0.000 1.385 205 I CB -1.508 36.493 38.000 0.002 0.000 1.064 205 I HN 0.168 nan 8.210 nan 0.000 0.414 206 A N 0.971 123.793 122.820 0.003 0.000 2.019 206 A HA -0.063 4.259 4.320 0.003 0.000 0.219 206 A C 2.452 180.039 177.584 0.005 0.000 1.164 206 A CA 1.556 53.596 52.037 0.004 0.000 0.644 206 A CB -1.199 17.802 19.000 0.001 0.000 0.805 206 A HN 0.444 nan 8.150 nan 0.000 0.449 207 G N -0.488 108.314 108.800 0.004 0.000 2.448 207 G HA2 -0.192 3.770 3.960 0.003 0.000 0.219 207 G HA3 -0.192 3.770 3.960 0.003 0.000 0.219 207 G C 1.693 176.596 174.900 0.004 0.000 1.127 207 G CA 0.799 45.901 45.100 0.003 0.000 0.766 207 G HN 0.602 nan 8.290 nan 0.000 0.552 208 R N -0.347 120.156 120.500 0.006 0.000 2.290 208 R HA 0.083 4.424 4.340 0.003 0.000 0.197 208 R C 2.297 178.603 176.300 0.010 0.000 0.913 208 R CA 1.150 57.254 56.100 0.007 0.000 1.040 208 R CB 0.158 30.463 30.300 0.008 0.000 0.992 208 R HN 0.438 nan 8.270 nan 0.000 0.500 209 T N -3.578 110.983 114.554 0.013 0.000 3.022 209 T HA 0.195 4.546 4.350 0.003 0.000 0.250 209 T C 1.371 176.079 174.700 0.013 0.000 1.060 209 T CA 0.482 62.593 62.100 0.018 0.000 1.013 209 T CB 0.909 69.794 68.868 0.029 0.000 0.982 209 T HN 0.283 nan 8.240 nan 0.000 0.508 210 G N 1.271 110.076 108.800 0.008 0.000 2.143 210 G HA2 0.023 3.985 3.960 0.003 0.000 0.248 210 G HA3 0.023 3.985 3.960 0.003 0.000 0.248 210 G C 0.199 175.103 174.900 0.007 0.000 0.991 210 G CA -0.069 45.035 45.100 0.006 0.000 0.689 210 G HN 1.163 nan 8.290 nan 0.000 0.522 211 A N -0.258 122.566 122.820 0.007 0.000 2.282 211 A HA 0.824 5.146 4.320 0.003 0.000 0.319 211 A C 0.267 177.854 177.584 0.006 0.000 1.121 211 A CA 0.197 52.238 52.037 0.006 0.000 0.836 211 A CB 0.757 19.760 19.000 0.005 0.000 1.146 211 A HN 1.120 nan 8.150 nan 0.000 0.494 212 E N 0.281 120.485 120.200 0.007 0.000 2.195 212 E HA 0.623 4.975 4.350 0.003 0.000 0.271 212 E C -1.519 175.085 176.600 0.006 0.000 0.923 212 E CA -0.770 55.634 56.400 0.007 0.000 0.790 212 E CB 1.806 31.512 29.700 0.009 0.000 1.155 212 E HN 0.226 nan 8.360 nan 0.000 0.402 213 V N 2.804 122.722 119.914 0.006 0.000 2.448 213 V HA 0.306 4.428 4.120 0.003 0.000 0.295 213 V C -0.590 175.511 176.094 0.011 0.000 1.025 213 V CA -0.621 61.682 62.300 0.005 0.000 0.859 213 V CB 1.377 33.199 31.823 -0.001 0.000 0.988 213 V HN 0.735 nan 8.190 nan 0.000 0.431 214 Q N 3.565 123.375 119.800 0.017 0.000 2.285 214 Q HA 0.543 4.884 4.340 0.003 0.000 0.269 214 Q C -1.262 174.759 176.000 0.035 0.000 1.030 214 Q CA -0.717 55.102 55.803 0.025 0.000 0.788 214 Q CB 3.120 31.875 28.738 0.029 0.000 1.266 214 Q HN 0.670 nan 8.270 nan 0.000 0.438 215 I N 4.243 124.834 120.570 0.035 0.000 2.337 215 I HA 0.347 4.519 4.170 0.003 0.000 0.285 215 I C -1.579 174.570 176.117 0.053 0.000 1.041 215 I CA -0.218 61.109 61.300 0.045 0.000 1.199 215 I CB 0.099 38.120 38.000 0.035 0.000 1.370 215 I HN 0.551 nan 8.210 nan 0.000 0.470 216 L N 6.048 127.315 121.223 0.072 0.000 2.298 216 L HA 0.636 4.978 4.340 0.003 0.000 0.268 216 L C 0.885 177.820 176.870 0.110 0.000 1.010 216 L CA -1.021 53.867 54.840 0.080 0.000 0.812 216 L CB 1.071 43.178 42.059 0.079 0.000 1.331 216 L HN 0.427 nan 8.230 nan 0.000 0.450 217 R N 0.034 120.603 120.500 0.114 0.000 2.191 217 R HA 0.073 4.415 4.340 0.003 0.000 0.196 217 R C -0.136 176.286 176.300 0.203 0.000 0.991 217 R CA 0.237 56.433 56.100 0.159 0.000 1.075 217 R CB 0.131 30.495 30.300 0.106 0.000 1.040 217 R HN 0.679 nan 8.270 nan 0.000 0.526 218 D N 1.021 121.490 120.400 0.114 0.000 2.295 218 D HA 0.108 4.750 4.640 0.003 0.000 0.248 218 D C -1.634 174.697 176.300 0.052 0.000 1.154 218 D CA -2.253 51.786 54.000 0.064 0.000 0.857 218 D CB 1.596 42.440 40.800 0.072 0.000 1.117 218 D HN 0.029 nan 8.370 nan 0.000 0.468 219 P HA -0.077 nan 4.420 nan 0.000 0.222 219 P C 1.128 178.306 177.300 -0.204 0.000 1.153 219 P CA 0.663 63.680 63.100 -0.138 0.000 0.798 219 P CB 0.079 31.579 31.700 -0.334 0.000 0.796 220 F N 0.495 120.410 119.950 -0.058 0.000 2.456 220 F HA -0.022 4.506 4.527 0.003 0.000 0.298 220 F C 2.569 178.355 175.800 -0.022 0.000 1.104 220 F CA 0.875 58.851 58.000 -0.040 0.000 1.435 220 F CB -0.413 38.557 39.000 -0.050 0.000 1.078 220 F HN -0.054 nan 8.300 nan 0.000 0.546 221 E N 0.693 120.973 120.200 0.133 0.000 2.033 221 E HA -0.060 4.291 4.350 0.003 0.000 0.189 221 E C 2.268 178.897 176.600 0.049 0.000 0.979 221 E CA 1.244 57.694 56.400 0.083 0.000 0.802 221 E CB -0.398 29.344 29.700 0.070 0.000 0.763 221 E HN 0.147 nan 8.360 nan 0.000 0.449 222 A N 0.829 123.673 122.820 0.040 0.000 1.940 222 A HA -0.080 4.242 4.320 0.003 0.000 0.219 222 A C 2.381 179.969 177.584 0.008 0.000 1.176 222 A CA 2.091 54.147 52.037 0.031 0.000 0.631 222 A CB -0.959 18.071 19.000 0.051 0.000 0.814 222 A HN 0.364 nan 8.150 nan 0.000 0.446 223 A N -0.716 122.094 122.820 -0.017 0.000 2.066 223 A HA 0.032 4.354 4.320 0.003 0.000 0.218 223 A C 1.517 179.088 177.584 -0.023 0.000 1.157 223 A CA 0.596 52.611 52.037 -0.036 0.000 0.670 223 A CB -0.334 18.610 19.000 -0.092 0.000 0.804 223 A HN 0.492 nan 8.150 nan 0.000 0.453 224 R N -0.142 120.360 120.500 0.003 0.000 2.480 224 R HA 0.267 4.608 4.340 0.003 0.000 0.303 224 R C 1.186 177.461 176.300 -0.041 0.000 0.985 224 R CA 1.010 57.110 56.100 -0.000 0.000 1.051 224 R CB -0.328 29.985 30.300 0.022 0.000 0.935 224 R HN 0.743 nan 8.270 nan 0.000 0.410 225 G N 2.181 110.936 108.800 -0.074 0.000 2.162 225 G HA2 -0.330 3.631 3.960 0.003 0.000 0.260 225 G HA3 -0.330 3.631 3.960 0.003 0.000 0.260 225 G C 0.079 174.810 174.900 -0.282 0.000 0.976 225 G CA 0.142 45.153 45.100 -0.149 0.000 0.655 225 G HN 0.895 nan 8.290 nan 0.000 0.533 226 A N -0.204 122.493 122.820 -0.206 0.000 2.340 226 A HA 0.670 4.992 4.320 0.003 0.000 0.268 226 A C 0.990 178.397 177.584 -0.296 0.000 1.100 226 A CA 0.213 52.122 52.037 -0.214 0.000 0.803 226 A CB 0.255 19.214 19.000 -0.069 0.000 1.043 226 A HN 0.459 nan 8.150 nan 0.000 0.488 227 H N 0.953 119.972 119.070 -0.085 0.000 2.592 227 H HA 0.264 4.822 4.556 0.003 0.000 0.265 227 H C -0.655 174.688 175.328 0.026 0.000 0.955 227 H CA 0.784 56.762 56.048 -0.117 0.000 1.175 227 H CB 0.350 29.771 29.762 -0.568 0.000 1.433 227 H HN 0.504 nan 8.280 nan 0.000 0.537 228 I N 1.572 122.208 120.570 0.110 0.000 2.548 228 I HA 0.167 4.338 4.170 0.003 0.000 0.287 228 I C -0.881 175.300 176.117 0.106 0.000 1.103 228 I CA -0.239 61.148 61.300 0.145 0.000 1.049 228 I CB 2.915 41.017 38.000 0.170 0.000 1.232 228 I HN -0.172 nan 8.210 nan 0.000 0.429 229 L N 6.002 127.272 121.223 0.079 0.000 2.282 229 L HA 0.496 4.838 4.340 0.003 0.000 0.288 229 L C -1.255 175.653 176.870 0.064 0.000 1.033 229 L CA -0.747 54.121 54.840 0.047 0.000 0.807 229 L CB 1.256 43.308 42.059 -0.012 0.000 1.209 229 L HN 0.494 nan 8.230 nan 0.000 0.423 230 Y N 2.390 122.658 120.300 -0.053 0.000 2.409 230 Y HA 0.607 5.158 4.550 0.003 0.000 0.343 230 Y C -0.053 175.668 175.900 -0.298 0.000 0.973 230 Y CA -0.337 57.718 58.100 -0.074 0.000 1.064 230 Y CB 2.232 40.741 38.460 0.082 0.000 1.207 230 Y HN 0.537 nan 8.280 nan 0.000 0.452 231 T N 3.503 117.926 114.554 -0.219 0.000 2.787 231 T HA 0.465 4.817 4.350 0.003 0.000 0.297 231 T C -2.188 172.191 174.700 -0.535 0.000 1.221 231 T CA -0.424 61.419 62.100 -0.428 0.000 1.006 231 T CB 1.651 70.311 68.868 -0.347 0.000 1.328 231 T HN 0.718 nan 8.240 nan 0.000 0.509 232 D N -0.108 120.022 120.400 -0.450 0.000 2.643 232 D HA 0.468 5.110 4.640 0.003 0.000 0.283 232 D C -0.711 175.421 176.300 -0.279 0.000 1.242 232 D CA -0.328 53.418 54.000 -0.423 0.000 0.863 232 D CB 1.842 42.663 40.800 0.036 0.000 1.382 232 D HN 0.424 nan 8.370 nan 0.000 0.444 233 V N 1.958 121.755 119.914 -0.195 0.000 2.872 233 V HA 0.028 4.150 4.120 0.003 0.000 0.307 233 V C 0.445 176.479 176.094 -0.099 0.000 1.072 233 V CA -0.048 62.123 62.300 -0.215 0.000 1.148 233 V CB 0.206 31.906 31.823 -0.205 0.000 0.954 233 V HN 0.406 nan 8.190 nan 0.000 0.490 234 W N 2.398 123.526 121.300 -0.287 0.000 2.123 234 W HA 0.162 4.824 4.660 0.003 0.000 0.351 234 W C 1.212 177.427 176.519 -0.506 0.000 1.292 234 W CA -0.590 56.307 57.345 -0.746 0.000 1.263 234 W CB -0.366 28.484 29.460 -1.016 0.000 1.165 234 W HN 0.678 nan 8.180 nan 0.000 0.590 246 R N 0.998 121.601 120.500 0.171 0.000 2.073 246 R HA -0.073 4.269 4.340 0.003 0.000 0.234 246 R C 2.100 178.415 176.300 0.025 0.000 1.134 246 R CA 1.705 57.882 56.100 0.129 0.000 0.952 246 R CB -0.049 30.347 30.300 0.160 0.000 0.850 246 R HN 0.072 nan 8.270 nan 0.000 0.433 247 L N 1.113 122.367 121.223 0.053 0.000 1.988 247 L HA -0.122 4.220 4.340 0.003 0.000 0.207 247 L C 0.726 177.559 176.870 -0.062 0.000 1.071 247 L CA 1.775 56.622 54.840 0.012 0.000 0.744 247 L CB -0.436 41.695 42.059 0.121 0.000 0.893 247 L HN 0.143 nan 8.230 nan 0.000 0.433 248 Q N 0.332 120.133 119.800 0.001 0.000 3.047 248 Q HA 0.079 4.421 4.340 0.003 0.000 0.273 248 Q C 0.313 176.288 176.000 -0.042 0.000 1.243 248 Q CA 0.420 56.224 55.803 0.001 0.000 0.929 248 Q CB 0.101 28.867 28.738 0.047 0.000 1.721 248 Q HN 0.493 nan 8.270 nan 0.000 0.471 249 L N -2.516 118.622 121.223 -0.141 0.000 1.835 249 L HA 0.090 4.432 4.340 0.003 0.000 0.207 249 L C 0.228 176.820 176.870 -0.464 0.000 1.220 249 L CA 0.674 55.356 54.840 -0.264 0.000 1.307 249 L CB -0.068 41.808 42.059 -0.305 0.000 2.618 249 L HN 0.155 nan 8.230 nan 0.000 0.514 250 F N 0.647 120.230 119.950 -0.612 0.000 2.717 250 F HA 0.306 4.835 4.527 0.003 0.000 0.295 250 F C 2.157 177.566 175.800 -0.651 0.000 1.117 250 F CA 0.829 58.264 58.000 -0.942 0.000 1.361 250 F CB 0.293 37.996 39.000 -2.162 0.000 1.112 250 F HN 0.130 nan 8.300 nan 0.000 0.594 251 E N 0.587 120.592 120.200 -0.325 0.000 2.086 251 E HA -0.351 4.000 4.350 0.003 0.000 0.205 251 E C 1.574 178.252 176.600 0.131 0.000 1.027 251 E CA 2.232 58.640 56.400 0.014 0.000 0.830 251 E CB 0.023 29.740 29.700 0.029 0.000 0.751 251 E HN 0.415 nan 8.360 nan 0.000 0.456 252 Q N -0.965 118.845 119.800 0.016 0.000 2.488 252 Q HA -0.087 4.255 4.340 0.003 0.000 0.211 252 Q C 0.140 175.982 176.000 -0.262 0.000 0.967 252 Q CA 0.740 56.476 55.803 -0.113 0.000 0.926 252 Q CB -0.039 28.552 28.738 -0.245 0.000 0.992 252 Q HN 0.414 nan 8.270 nan 0.000 0.506 253 Y N 0.914 121.246 120.300 0.052 0.000 2.933 253 Y HA 0.236 4.788 4.550 0.003 0.000 0.380 253 Y C 0.150 176.164 175.900 0.190 0.000 1.056 253 Y CA -0.523 57.621 58.100 0.074 0.000 1.704 253 Y CB 0.064 38.574 38.460 0.083 0.000 1.558 253 Y HN 0.049 nan 8.280 nan 0.000 0.501 254 Q N 1.751 121.670 119.800 0.199 0.000 2.282 254 Q HA 0.415 4.757 4.340 0.003 0.000 0.260 254 Q C -0.865 175.143 176.000 0.014 0.000 0.964 254 Q CA -1.314 54.594 55.803 0.174 0.000 0.880 254 Q CB 1.513 30.370 28.738 0.198 0.000 1.286 254 Q HN 0.519 nan 8.270 nan 0.000 0.445 255 I N 3.968 124.531 120.570 -0.011 0.000 2.337 255 I HA 0.321 4.492 4.170 0.003 0.000 0.291 255 I C -1.348 174.748 176.117 -0.034 0.000 1.046 255 I CA 0.213 61.477 61.300 -0.060 0.000 1.324 255 I CB 0.108 38.064 38.000 -0.073 0.000 1.409 255 I HN 0.689 nan 8.210 nan 0.000 0.494 256 N N 5.411 124.093 118.700 -0.030 0.000 3.102 256 N HA 0.643 5.385 4.740 0.003 0.000 0.299 256 N C 0.583 176.100 175.510 0.012 0.000 1.482 256 N CA -0.376 52.675 53.050 0.002 0.000 0.785 256 N CB 0.558 39.065 38.487 0.033 0.000 1.680 256 N HN 0.460 nan 8.380 nan 0.000 0.594 257 A N -0.050 122.786 122.820 0.027 0.000 1.903 257 A HA -0.109 4.213 4.320 0.003 0.000 0.219 257 A C 2.126 179.746 177.584 0.060 0.000 1.191 257 A CA 2.948 55.006 52.037 0.034 0.000 0.638 257 A CB -1.710 17.310 19.000 0.034 0.000 0.823 257 A HN 0.894 nan 8.150 nan 0.000 0.451 258 A N -0.764 122.115 122.820 0.099 0.000 1.865 258 A HA -0.086 4.235 4.320 0.003 0.000 0.217 258 A C 2.167 179.892 177.584 0.235 0.000 1.191 258 A CA 1.878 54.025 52.037 0.184 0.000 0.623 258 A CB -0.745 18.415 19.000 0.266 0.000 0.826 258 A HN 0.751 nan 8.150 nan 0.000 0.444 259 L N -0.422 120.861 121.223 0.102 0.000 2.079 259 L HA -0.112 4.230 4.340 0.003 0.000 0.210 259 L C 2.334 179.184 176.870 -0.032 0.000 1.081 259 L CA 1.569 56.335 54.840 -0.125 0.000 0.752 259 L CB -0.438 41.419 42.059 -0.337 0.000 0.896 259 L HN 0.432 nan 8.230 nan 0.000 0.433 260 L N -0.657 120.562 121.223 -0.006 0.000 2.046 260 L HA -0.257 4.084 4.340 0.003 0.000 0.208 260 L C 2.204 179.090 176.870 0.027 0.000 1.077 260 L CA 1.629 56.472 54.840 0.004 0.000 0.747 260 L CB -0.475 41.588 42.059 0.007 0.000 0.896 260 L HN 0.415 nan 8.230 nan 0.000 0.432 261 N N -0.933 117.798 118.700 0.051 0.000 2.364 261 N HA -0.160 4.582 4.740 0.003 0.000 0.183 261 N C 1.532 177.077 175.510 0.058 0.000 1.022 261 N CA 1.039 54.121 53.050 0.054 0.000 0.883 261 N CB -0.085 38.439 38.487 0.062 0.000 0.965 261 N HN 0.315 nan 8.380 nan 0.000 0.438 262 C N -0.510 118.838 119.300 0.081 0.000 2.618 262 C HA 0.533 4.995 4.460 0.003 0.000 0.264 262 C C 1.283 176.291 174.990 0.030 0.000 1.334 262 C CA -0.511 58.557 59.018 0.083 0.000 1.731 262 C CB -1.659 26.186 27.740 0.174 0.000 1.852 262 C HN 0.454 nan 8.230 nan 0.000 0.566 263 A N 0.727 123.551 122.820 0.007 0.000 2.326 263 A HA 0.797 5.119 4.320 0.003 0.000 0.303 263 A C 0.484 178.045 177.584 -0.038 0.000 1.164 263 A CA 0.139 52.157 52.037 -0.031 0.000 0.929 263 A CB -0.187 18.794 19.000 -0.032 0.000 1.363 263 A HN 0.459 nan 8.150 nan 0.000 0.498 264 A N -1.411 121.355 122.820 -0.091 0.000 2.475 264 A HA 0.447 4.769 4.320 0.003 0.000 0.239 264 A C 1.476 179.071 177.584 0.018 0.000 1.087 264 A CA 0.527 52.523 52.037 -0.069 0.000 0.779 264 A CB -0.528 18.371 19.000 -0.170 0.000 1.036 264 A HN 1.968 nan 8.150 nan 0.000 0.506 265 A N -0.095 122.754 122.820 0.049 0.000 1.968 265 A HA 0.054 4.376 4.320 0.003 0.000 0.217 265 A C 1.196 178.835 177.584 0.092 0.000 1.169 265 A CA 1.645 53.719 52.037 0.061 0.000 0.638 265 A CB -0.401 18.633 19.000 0.055 0.000 0.812 265 A HN 0.786 nan 8.150 nan 0.000 0.446 266 E N 0.691 120.985 120.200 0.157 0.000 2.370 266 E HA 0.501 4.853 4.350 0.003 0.000 0.194 266 E C 0.320 177.097 176.600 0.295 0.000 1.057 266 E CA 0.312 56.834 56.400 0.204 0.000 1.011 266 E CB -0.495 29.378 29.700 0.287 0.000 1.132 266 E HN 0.477 nan 8.360 nan 0.000 0.450 267 A N 0.824 123.768 122.820 0.207 0.000 2.511 267 A HA 0.292 4.613 4.320 0.003 0.000 0.242 267 A C -0.107 177.585 177.584 0.181 0.000 1.069 267 A CA -0.137 52.025 52.037 0.208 0.000 0.763 267 A CB 0.031 19.084 19.000 0.088 0.000 1.001 267 A HN 0.226 nan 8.150 nan 0.000 0.498 268 I N 1.716 122.426 120.570 0.234 0.000 2.648 268 I HA 0.419 4.591 4.170 0.003 0.000 0.304 268 I C -0.229 175.934 176.117 0.075 0.000 1.009 268 I CA -0.273 61.109 61.300 0.137 0.000 1.114 268 I CB 2.181 40.295 38.000 0.191 0.000 1.293 268 I HN 0.337 nan 8.210 nan 0.000 0.449 269 V N 6.551 126.464 119.914 -0.002 0.000 2.409 269 V HA 0.491 4.613 4.120 0.003 0.000 0.291 269 V C -0.251 175.765 176.094 -0.130 0.000 1.020 269 V CA -0.642 61.623 62.300 -0.058 0.000 0.848 269 V CB 1.357 33.131 31.823 -0.081 0.000 0.990 269 V HN 0.403 nan 8.190 nan 0.000 0.430 270 L N 4.367 125.473 121.223 -0.194 0.000 2.342 270 L HA 0.672 5.014 4.340 0.003 0.000 0.271 270 L C -0.791 175.708 176.870 -0.619 0.000 1.008 270 L CA -0.691 53.924 54.840 -0.375 0.000 0.818 270 L CB 2.053 43.894 42.059 -0.363 0.000 1.296 270 L HN 0.736 nan 8.230 nan 0.000 0.427 271 H N 0.677 119.354 119.070 -0.654 0.000 3.017 271 H HA 0.159 4.716 4.556 0.003 0.000 0.340 271 H C 0.650 175.724 175.328 -0.423 0.000 1.014 271 H CA -0.848 54.854 56.048 -0.576 0.000 1.341 271 H CB 1.576 31.090 29.762 -0.412 0.000 1.739 271 H HN 0.847 nan 8.280 nan 0.000 0.506 272 C N 4.193 123.413 119.300 -0.134 0.000 2.437 272 C HA 0.270 4.732 4.460 0.003 0.000 0.283 272 C C 0.849 175.910 174.990 0.117 0.000 1.424 272 C CA -0.153 58.889 59.018 0.040 0.000 1.782 272 C CB -1.773 26.045 27.740 0.131 0.000 1.833 272 C HN 0.821 nan 8.230 nan 0.000 0.532 273 L N -1.365 120.038 121.223 0.300 0.000 0.584 273 L HA -0.079 4.263 4.340 0.003 0.000 0.356 273 L C -2.134 174.773 176.870 0.061 0.000 0.992 273 L CA -0.025 54.858 54.840 0.073 0.000 1.223 273 L CB -1.154 40.900 42.059 -0.010 0.000 0.009 273 L HN 0.141 nan 8.230 nan 0.000 0.091 274 P HA 0.422 nan 4.420 nan 0.000 0.274 274 P C -1.026 176.112 177.300 -0.269 0.000 1.256 274 P CA -0.375 62.662 63.100 -0.105 0.000 0.795 274 P CB 1.145 32.815 31.700 -0.051 0.000 1.038 275 A N 1.079 123.657 122.820 -0.404 0.000 2.340 275 A HA 0.544 4.866 4.320 0.003 0.000 0.331 275 A C -0.575 176.816 177.584 -0.321 0.000 1.140 275 A CA -0.550 51.146 52.037 -0.569 0.000 0.801 275 A CB 0.526 19.046 19.000 -0.800 0.000 1.234 275 A HN 0.602 nan 8.150 nan 0.000 0.469 276 H N 2.103 121.057 119.070 -0.194 0.000 2.643 276 H HA 0.250 4.807 4.556 0.003 0.000 0.259 276 H C -0.068 175.131 175.328 -0.216 0.000 1.298 276 H CA -0.320 55.606 56.048 -0.204 0.000 1.301 276 H CB 0.097 29.695 29.762 -0.273 0.000 1.422 276 H HN 0.633 nan 8.280 nan 0.000 0.521 277 R N 0.215 120.685 120.500 -0.050 0.000 2.619 277 R HA 0.144 4.486 4.340 0.003 0.000 0.268 277 R C 1.155 177.416 176.300 -0.065 0.000 0.990 277 R CA 1.240 57.300 56.100 -0.066 0.000 1.092 277 R CB 0.232 30.508 30.300 -0.041 0.000 0.935 277 R HN 0.961 nan 8.270 nan 0.000 0.415 278 G N 1.184 109.948 108.800 -0.061 0.000 2.199 278 G HA2 -0.297 3.665 3.960 0.003 0.000 0.254 278 G HA3 -0.297 3.665 3.960 0.003 0.000 0.254 278 G C 0.513 175.374 174.900 -0.064 0.000 0.982 278 G CA 0.563 45.641 45.100 -0.036 0.000 0.632 278 G HN 0.663 nan 8.290 nan 0.000 0.529 279 E N -0.370 119.694 120.200 -0.227 0.000 2.513 279 E HA 0.099 4.451 4.350 0.003 0.000 0.225 279 E C 2.005 178.299 176.600 -0.510 0.000 1.019 279 E CA 0.110 56.140 56.400 -0.616 0.000 1.041 279 E CB -0.263 28.700 29.700 -1.229 0.000 2.093 279 E HN 0.353 nan 8.360 nan 0.000 0.551 280 E N 1.688 121.450 120.200 -0.729 0.000 2.358 280 E HA -0.035 4.317 4.350 0.003 0.000 0.195 280 E C 0.565 177.119 176.600 -0.077 0.000 1.010 280 E CA 0.580 56.811 56.400 -0.282 0.000 0.856 280 E CB 0.054 29.511 29.700 -0.404 0.000 0.795 280 E HN 0.223 nan 8.360 nan 0.000 0.504 281 I N -1.506 119.005 120.570 -0.097 0.000 3.004 281 I HA 0.347 4.518 4.170 0.003 0.000 0.305 281 I C -0.441 175.643 176.117 -0.055 0.000 1.312 281 I CA -1.149 60.121 61.300 -0.050 0.000 0.992 281 I CB 1.780 39.757 38.000 -0.038 0.000 1.282 281 I HN -0.089 nan 8.210 nan 0.000 0.449 282 T N -1.938 112.595 114.554 -0.036 0.000 2.928 282 T HA 0.402 4.754 4.350 0.003 0.000 0.284 282 T C 0.487 175.167 174.700 -0.035 0.000 1.008 282 T CA -0.139 61.946 62.100 -0.025 0.000 1.057 282 T CB 1.641 70.506 68.868 -0.005 0.000 1.018 282 T HN 0.824 nan 8.240 nan 0.000 0.493 283 D N 0.377 120.762 120.400 -0.024 0.000 2.123 283 D HA -0.197 4.444 4.640 0.003 0.000 0.196 283 D C 1.832 178.126 176.300 -0.011 0.000 0.992 283 D CA 1.757 55.747 54.000 -0.017 0.000 0.833 283 D CB -0.069 40.729 40.800 -0.004 0.000 0.954 283 D HN 0.846 nan 8.370 nan 0.000 0.455 284 E N -0.514 119.682 120.200 -0.006 0.000 2.049 284 E HA -0.211 4.141 4.350 0.003 0.000 0.198 284 E C 2.069 178.663 176.600 -0.010 0.000 1.007 284 E CA 1.615 58.014 56.400 -0.002 0.000 0.809 284 E CB -0.004 29.698 29.700 0.003 0.000 0.749 284 E HN 0.211 nan 8.360 nan 0.000 0.450 285 V N 0.955 120.855 119.914 -0.022 0.000 2.307 285 V HA -0.258 3.863 4.120 0.003 0.000 0.245 285 V C 2.530 178.586 176.094 -0.064 0.000 1.045 285 V CA 1.915 64.193 62.300 -0.037 0.000 1.024 285 V CB -0.465 31.334 31.823 -0.040 0.000 0.651 285 V HN 0.398 nan 8.190 nan 0.000 0.449 286 M N -0.435 119.117 119.600 -0.081 0.000 2.108 286 M HA -0.184 4.298 4.480 0.003 0.000 0.261 286 M C 2.035 178.285 176.300 -0.083 0.000 1.066 286 M CA 1.739 56.958 55.300 -0.135 0.000 1.107 286 M CB -0.175 32.341 32.600 -0.140 0.000 1.356 286 M HN 0.303 nan 8.290 nan 0.000 0.406 287 E N -0.209 119.989 120.200 -0.004 0.000 2.478 287 E HA 0.126 4.478 4.350 0.003 0.000 0.194 287 E C 0.925 177.547 176.600 0.036 0.000 1.045 287 E CA 0.217 56.652 56.400 0.059 0.000 0.868 287 E CB -0.213 29.526 29.700 0.065 0.000 0.885 287 E HN 0.469 nan 8.360 nan 0.000 0.505 288 G N 2.556 111.357 108.800 0.001 0.000 2.631 288 G HA2 0.083 4.045 3.960 0.003 0.000 0.271 288 G HA3 0.083 4.045 3.960 0.003 0.000 0.271 288 G C -1.292 173.608 174.900 0.000 0.000 1.302 288 G CA -0.644 44.456 45.100 0.001 0.000 1.002 288 G HN -0.023 nan 8.290 nan 0.000 0.519 289 P HA 0.044 nan 4.420 nan 0.000 0.241 289 P C 1.114 178.407 177.300 -0.012 0.000 1.191 289 P CA 0.541 63.641 63.100 -0.000 0.000 0.771 289 P CB 0.404 32.105 31.700 0.003 0.000 0.929 290 R N -0.485 120.004 120.500 -0.018 0.000 2.290 290 R HA 0.161 4.503 4.340 0.003 0.000 0.197 290 R C 1.156 177.429 176.300 -0.044 0.000 0.913 290 R CA -0.013 56.075 56.100 -0.020 0.000 1.040 290 R CB 0.074 30.370 30.300 -0.006 0.000 0.992 290 R HN 0.062 nan 8.270 nan 0.000 0.500 291 S N 0.637 116.295 115.700 -0.070 0.000 2.549 291 S HA 0.113 4.585 4.470 0.003 0.000 0.279 291 S C 0.749 175.267 174.600 -0.138 0.000 1.321 291 S CA -0.216 57.903 58.200 -0.134 0.000 1.054 291 S CB 0.621 63.707 63.200 -0.190 0.000 0.899 291 S HN 0.152 nan 8.310 nan 0.000 0.497 292 R N 3.771 124.169 120.500 -0.170 0.000 2.572 292 R HA 0.296 4.638 4.340 0.003 0.000 0.370 292 R C 1.380 177.560 176.300 -0.200 0.000 1.005 292 R CA -0.109 55.912 56.100 -0.131 0.000 1.146 292 R CB -0.617 29.641 30.300 -0.069 0.000 1.390 292 R HN 0.696 nan 8.270 nan 0.000 0.553 293 I N -0.420 119.914 120.570 -0.394 0.000 2.145 293 I HA -0.323 3.849 4.170 0.003 0.000 0.244 293 I C 1.642 177.511 176.117 -0.413 0.000 1.075 293 I CA 2.144 63.118 61.300 -0.543 0.000 1.332 293 I CB -0.139 37.298 38.000 -0.939 0.000 1.033 293 I HN 0.236 nan 8.210 nan 0.000 0.410 294 W N 0.809 122.084 121.300 -0.042 0.000 2.381 294 W HA -0.155 4.507 4.660 0.003 0.000 0.301 294 W C 2.329 178.838 176.519 -0.017 0.000 1.205 294 W CA 0.073 57.398 57.345 -0.033 0.000 1.285 294 W CB -0.426 29.016 29.460 -0.031 0.000 1.133 294 W HN 0.084 nan 8.180 nan 0.000 0.521 295 D N 0.314 120.804 120.400 0.151 0.000 2.117 295 D HA -0.203 4.439 4.640 0.003 0.000 0.198 295 D C 1.819 178.164 176.300 0.074 0.000 0.982 295 D CA 1.493 55.556 54.000 0.105 0.000 0.828 295 D CB -0.604 40.233 40.800 0.062 0.000 0.967 295 D HN 0.335 nan 8.370 nan 0.000 0.464 296 E N 0.726 120.939 120.200 0.022 0.000 2.110 296 E HA -0.174 4.177 4.350 0.003 0.000 0.193 296 E C 1.931 178.542 176.600 0.018 0.000 0.988 296 E CA 1.072 57.475 56.400 0.005 0.000 0.804 296 E CB 0.065 29.731 29.700 -0.056 0.000 0.745 296 E HN 0.155 nan 8.360 nan 0.000 0.458 297 A N 1.305 124.149 122.820 0.040 0.000 1.873 297 A HA -0.212 4.109 4.320 0.003 0.000 0.215 297 A C 2.088 179.694 177.584 0.037 0.000 1.186 297 A CA 1.535 53.606 52.037 0.056 0.000 0.616 297 A CB -0.595 18.492 19.000 0.144 0.000 0.823 297 A HN 0.448 nan 8.150 nan 0.000 0.442 298 E N 0.073 120.313 120.200 0.067 0.000 2.118 298 E HA -0.232 4.120 4.350 0.003 0.000 0.195 298 E C 1.190 177.780 176.600 -0.016 0.000 0.992 298 E CA 1.254 57.671 56.400 0.028 0.000 0.804 298 E CB -0.179 29.582 29.700 0.101 0.000 0.741 298 E HN 0.510 nan 8.360 nan 0.000 0.458 299 N N 0.591 119.337 118.700 0.075 0.000 2.573 299 N HA -0.087 4.655 4.740 0.003 0.000 0.187 299 N C 1.382 176.883 175.510 -0.015 0.000 1.107 299 N CA 0.379 53.495 53.050 0.110 0.000 0.918 299 N CB -0.079 38.476 38.487 0.114 0.000 0.966 299 N HN 0.166 nan 8.380 nan 0.000 0.448 300 R N 0.403 120.857 120.500 -0.077 0.000 2.115 300 R HA -0.045 4.297 4.340 0.003 0.000 0.230 300 R C 1.951 178.120 176.300 -0.218 0.000 1.111 300 R CA 0.379 56.394 56.100 -0.140 0.000 0.976 300 R CB -0.804 29.418 30.300 -0.131 0.000 0.870 300 R HN 0.252 nan 8.270 nan 0.000 0.445 301 L N 0.705 121.775 121.223 -0.254 0.000 2.005 301 L HA -0.114 4.228 4.340 0.003 0.000 0.207 301 L C 2.140 178.835 176.870 -0.292 0.000 1.072 301 L CA 1.906 56.551 54.840 -0.326 0.000 0.744 301 L CB -0.779 41.030 42.059 -0.416 0.000 0.895 301 L HN 0.133 nan 8.230 nan 0.000 0.433 302 H N -0.118 118.922 119.070 -0.051 0.000 2.389 302 H HA 0.060 4.618 4.556 0.003 0.000 0.299 302 H C 2.151 177.452 175.328 -0.044 0.000 1.081 302 H CA 1.300 57.329 56.048 -0.032 0.000 1.345 302 H CB -0.516 29.242 29.762 -0.007 0.000 1.393 302 H HN 0.537 nan 8.280 nan 0.000 0.520 303 A N 1.094 123.931 122.820 0.029 0.000 1.898 303 A HA -0.166 4.156 4.320 0.003 0.000 0.216 303 A C 2.380 179.919 177.584 -0.075 0.000 1.181 303 A CA 1.327 53.353 52.037 -0.017 0.000 0.620 303 A CB -0.429 18.546 19.000 -0.041 0.000 0.819 303 A HN 0.366 nan 8.150 nan 0.000 0.442 304 Q N -0.363 119.338 119.800 -0.166 0.000 2.167 304 Q HA -0.114 4.228 4.340 0.003 0.000 0.202 304 Q C 1.978 177.922 176.000 -0.094 0.000 0.970 304 Q CA 1.458 57.125 55.803 -0.226 0.000 0.855 304 Q CB -0.108 28.276 28.738 -0.589 0.000 0.911 304 Q HN 0.632 nan 8.270 nan 0.000 0.438 305 K N 0.155 120.517 120.400 -0.064 0.000 2.057 305 K HA -0.117 4.204 4.320 0.003 0.000 0.207 305 K C 2.070 178.669 176.600 -0.002 0.000 1.049 305 K CA 1.148 57.430 56.287 -0.008 0.000 0.931 305 K CB -0.140 32.372 32.500 0.020 0.000 0.714 305 K HN 0.143 nan 8.250 nan 0.000 0.440 306 A N 1.252 124.067 122.820 -0.010 0.000 1.933 306 A HA -0.138 4.184 4.320 0.003 0.000 0.218 306 A C 2.391 179.923 177.584 -0.087 0.000 1.175 306 A CA 1.810 53.831 52.037 -0.028 0.000 0.628 306 A CB -0.834 18.160 19.000 -0.011 0.000 0.814 306 A HN 0.216 nan 8.150 nan 0.000 0.444 307 V N -1.646 118.222 119.914 -0.077 0.000 2.307 307 V HA -0.198 3.923 4.120 0.003 0.000 0.245 307 V C 2.295 178.351 176.094 -0.063 0.000 1.045 307 V CA 1.882 64.122 62.300 -0.101 0.000 1.024 307 V CB -1.138 30.671 31.823 -0.023 0.000 0.651 307 V HN 0.436 nan 8.190 nan 0.000 0.449 308 L N 0.866 122.094 121.223 0.009 0.000 2.013 308 L HA -0.146 4.195 4.340 0.003 0.000 0.212 308 L C 3.105 179.977 176.870 0.002 0.000 1.073 308 L CA 2.058 56.919 54.840 0.034 0.000 0.753 308 L CB -1.042 41.059 42.059 0.071 0.000 0.890 308 L HN 0.464 nan 8.230 nan 0.000 0.432 309 A N -0.060 122.755 122.820 -0.008 0.000 1.877 309 A HA -0.203 4.119 4.320 0.003 0.000 0.216 309 A C 2.539 180.106 177.584 -0.028 0.000 1.186 309 A CA 1.937 53.973 52.037 -0.002 0.000 0.620 309 A CB -0.861 18.144 19.000 0.008 0.000 0.822 309 A HN 0.420 nan 8.150 nan 0.000 0.443 310 A N -0.453 122.295 122.820 -0.119 0.000 1.883 310 A HA -0.047 4.275 4.320 0.003 0.000 0.217 310 A C 2.107 179.605 177.584 -0.142 0.000 1.186 310 A CA 1.645 53.537 52.037 -0.240 0.000 0.624 310 A CB -0.537 17.993 19.000 -0.784 0.000 0.822 310 A HN 0.481 nan 8.150 nan 0.000 0.444 311 L N -1.998 119.153 121.223 -0.122 0.000 2.375 311 L HA 0.125 4.466 4.340 0.003 0.000 0.215 311 L C 2.187 179.064 176.870 0.012 0.000 1.108 311 L CA 0.546 55.366 54.840 -0.034 0.000 0.830 311 L CB -0.202 41.836 42.059 -0.034 0.000 0.959 311 L HN 0.406 nan 8.230 nan 0.000 0.457 312 M N -0.965 118.643 119.600 0.013 0.000 2.304 312 M HA 0.213 4.695 4.480 0.003 0.000 0.281 312 M C 1.359 177.681 176.300 0.038 0.000 1.014 312 M CA -0.080 55.237 55.300 0.028 0.000 1.054 312 M CB 0.364 32.981 32.600 0.029 0.000 1.551 312 M HN 0.152 nan 8.290 nan 0.000 0.548 313 G N 0.000 108.822 108.800 0.037 0.000 5.446 313 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 313 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 313 G CA 0.000 45.129 45.100 0.048 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925