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 2dto_1_B DATA FIRST_RESID 2 DATA SEQUENCE LGLKTSIIGR RVIYFQEITS TNEFAKTSYL EEGTVIVADK QTXGHGRLNR DATA SEQUENCE KWESPEGGLW LSIVLSPKVP QKDLPKIVFL GAVGVVETLK EFSIDGRIKW DATA SEQUENCE PNDVLVNYKK IAGVLVEGKG DKIVLGIGLN VNNKVPNGAT SXKLELGSEV DATA SEQUENCE PLLSVFRSLI TNLDRLYLNF LKNPXDILNL VRDNXILGVR VKILGDGSFE DATA SEQUENCE GIAEDIDDFG RLIIRLDSGE VKKVIYGDVS LRFL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.887 176.870 0.029 0.000 1.165 2 L CA 0.000 54.845 54.840 0.009 0.000 0.813 2 L CB 0.000 42.075 42.059 0.027 0.000 0.961 3 G N 2.532 111.347 108.800 0.025 0.000 2.323 3 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.292 3 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.292 3 G C 0.117 175.039 174.900 0.036 0.000 1.040 3 G CA 0.323 45.439 45.100 0.026 0.000 0.942 3 G HN 0.210 nan 8.290 nan 0.000 0.506 4 L N -1.118 120.135 121.223 0.050 0.000 2.453 4 L HA 0.256 4.595 4.340 -0.002 0.000 0.272 4 L C 1.463 178.354 176.870 0.035 0.000 1.182 4 L CA 0.307 55.179 54.840 0.053 0.000 0.858 4 L CB 0.735 42.838 42.059 0.073 0.000 1.120 4 L HN 0.190 nan 8.230 nan 0.000 0.474 5 K N 0.547 120.963 120.400 0.027 0.000 2.399 5 K HA 0.106 4.425 4.320 -0.002 0.000 0.204 5 K C 0.366 176.978 176.600 0.019 0.000 1.023 5 K CA -0.176 56.124 56.287 0.021 0.000 1.127 5 K CB 0.378 32.888 32.500 0.016 0.000 0.856 5 K HN 0.742 nan 8.250 nan 0.000 0.514 6 T N -2.043 112.522 114.554 0.019 0.000 2.860 6 T HA 0.111 4.460 4.350 -0.002 0.000 0.299 6 T C 1.195 175.912 174.700 0.029 0.000 1.045 6 T CA -0.501 61.611 62.100 0.019 0.000 1.071 6 T CB 1.637 70.510 68.868 0.007 0.000 0.985 6 T HN -0.145 nan 8.240 nan 0.000 0.537 7 S N 0.596 116.318 115.700 0.037 0.000 2.371 7 S HA 0.164 4.633 4.470 -0.002 0.000 0.221 7 S C 1.647 176.281 174.600 0.057 0.000 1.036 7 S CA 0.335 58.561 58.200 0.044 0.000 0.965 7 S CB -0.294 62.933 63.200 0.045 0.000 0.845 7 S HN 0.710 nan 8.310 nan 0.000 0.475 8 I N 0.025 120.641 120.570 0.077 0.000 3.518 8 I HA 0.261 4.430 4.170 -0.002 0.000 0.260 8 I C -0.157 175.992 176.117 0.053 0.000 1.148 8 I CA 0.082 61.437 61.300 0.091 0.000 1.440 8 I CB 0.195 38.304 38.000 0.182 0.000 1.485 8 I HN 0.043 nan 8.210 nan 0.000 0.456 9 I N 2.661 123.253 120.570 0.037 0.000 2.505 9 I HA 0.141 4.310 4.170 -0.002 0.000 0.287 9 I C 0.978 177.085 176.117 -0.017 0.000 1.104 9 I CA 0.690 61.974 61.300 -0.027 0.000 1.387 9 I CB 0.213 38.169 38.000 -0.073 0.000 1.404 9 I HN 0.569 nan 8.210 nan 0.000 0.528 10 G N 5.206 114.009 108.800 0.004 0.000 2.163 10 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.213 10 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.213 10 G C 1.042 175.976 174.900 0.056 0.000 0.991 10 G CA -0.328 44.797 45.100 0.041 0.000 0.653 10 G HN 0.640 nan 8.290 nan 0.000 0.518 11 R N -0.395 120.131 120.500 0.044 0.000 2.152 11 R HA 0.068 4.407 4.340 -0.002 0.000 0.232 11 R C 1.105 177.436 176.300 0.051 0.000 1.117 11 R CA 1.036 57.162 56.100 0.045 0.000 0.981 11 R CB 0.033 30.357 30.300 0.040 0.000 0.870 11 R HN 0.386 nan 8.270 nan 0.000 0.451 12 R N -0.316 120.219 120.500 0.058 0.000 2.651 12 R HA 0.444 4.783 4.340 -0.002 0.000 0.278 12 R C -1.564 174.791 176.300 0.093 0.000 1.010 12 R CA -0.657 55.483 56.100 0.066 0.000 0.896 12 R CB 2.949 33.283 30.300 0.056 0.000 1.211 12 R HN -0.174 nan 8.270 nan 0.000 0.456 13 V N 4.028 124.001 119.914 0.100 0.000 2.623 13 V HA 0.474 4.593 4.120 -0.002 0.000 0.304 13 V C -0.493 175.660 176.094 0.099 0.000 1.054 13 V CA -0.667 61.713 62.300 0.133 0.000 0.882 13 V CB 2.193 34.113 31.823 0.162 0.000 1.002 13 V HN 0.609 nan 8.190 nan 0.000 0.424 14 I N 5.210 125.855 120.570 0.125 0.000 2.355 14 I HA 0.408 4.577 4.170 -0.002 0.000 0.288 14 I C -0.958 175.215 176.117 0.094 0.000 0.999 14 I CA -0.648 60.689 61.300 0.061 0.000 1.163 14 I CB 1.182 39.245 38.000 0.104 0.000 1.316 14 I HN 0.694 nan 8.210 nan 0.000 0.454 15 Y N 7.765 127.976 120.300 -0.148 0.000 2.361 15 Y HA 0.644 5.194 4.550 -0.000 0.000 0.332 15 Y C -1.601 174.161 175.900 -0.230 0.000 1.101 15 Y CA -0.756 57.289 58.100 -0.091 0.000 1.137 15 Y CB 1.085 39.467 38.460 -0.130 0.000 1.207 15 Y HN 0.306 nan 8.280 nan 0.000 0.463 16 F N 4.104 123.474 119.950 -0.967 0.000 2.540 16 F HA 0.361 4.887 4.527 -0.001 0.000 0.317 16 F C 0.947 176.128 175.800 -1.032 0.000 1.104 16 F CA -0.738 56.759 58.000 -0.838 0.000 0.913 16 F CB 2.340 41.062 39.000 -0.463 0.000 1.170 16 F HN 0.599 nan 8.300 nan 0.000 0.450 17 Q N 0.665 120.148 119.800 -0.530 0.000 2.119 17 Q HA -0.073 4.266 4.340 -0.002 0.000 0.201 17 Q C 0.070 176.021 176.000 -0.081 0.000 0.972 17 Q CA 1.314 56.977 55.803 -0.234 0.000 0.847 17 Q CB 0.428 29.134 28.738 -0.053 0.000 0.903 17 Q HN 0.665 nan 8.270 nan 0.000 0.433 18 E N -0.396 119.778 120.200 -0.042 0.000 2.343 18 E HA 0.570 4.919 4.350 -0.002 0.000 0.278 18 E C -1.847 174.724 176.600 -0.048 0.000 0.910 18 E CA -0.371 56.016 56.400 -0.022 0.000 0.757 18 E CB 1.802 31.497 29.700 -0.009 0.000 1.218 18 E HN 0.069 nan 8.360 nan 0.000 0.435 19 I N 1.879 122.370 120.570 -0.132 0.000 3.093 19 I HA 0.245 4.414 4.170 -0.002 0.000 0.308 19 I C 1.097 177.110 176.117 -0.174 0.000 1.303 19 I CA -0.326 60.816 61.300 -0.263 0.000 0.975 19 I CB 2.232 39.847 38.000 -0.640 0.000 1.286 19 I HN 0.829 nan 8.210 nan 0.000 0.459 20 T N 0.750 115.215 114.554 -0.148 0.000 2.668 20 T HA 0.018 4.367 4.350 -0.002 0.000 0.262 20 T C 0.663 175.312 174.700 -0.085 0.000 1.045 20 T CA 0.975 63.028 62.100 -0.079 0.000 1.152 20 T CB -0.191 68.657 68.868 -0.033 0.000 0.864 20 T HN 0.516 nan 8.240 nan 0.000 0.419 21 S N 0.079 115.716 115.700 -0.106 0.000 2.562 21 S HA 0.421 4.890 4.470 -0.002 0.000 0.274 21 S C 0.821 175.345 174.600 -0.126 0.000 1.160 21 S CA 0.005 58.139 58.200 -0.109 0.000 0.933 21 S CB 1.450 64.628 63.200 -0.037 0.000 1.100 21 S HN 0.537 nan 8.310 nan 0.000 0.468 22 T N 2.842 117.310 114.554 -0.142 0.000 2.867 22 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 22 T C 1.434 176.124 174.700 -0.017 0.000 1.057 22 T CA 1.591 63.631 62.100 -0.100 0.000 1.136 22 T CB -0.594 68.243 68.868 -0.051 0.000 0.874 22 T HN 0.526 nan 8.240 nan 0.000 0.466 23 N N 1.194 119.848 118.700 -0.078 0.000 2.106 23 N HA -0.044 4.695 4.740 -0.002 0.000 0.188 23 N C 2.079 177.595 175.510 0.010 0.000 1.029 23 N CA 1.124 54.138 53.050 -0.060 0.000 0.848 23 N CB -0.244 38.150 38.487 -0.156 0.000 1.007 23 N HN 0.369 nan 8.380 nan 0.000 0.423 24 E N -0.137 120.089 120.200 0.044 0.000 2.077 24 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 24 E C 1.784 178.414 176.600 0.050 0.000 0.989 24 E CA 0.565 57.006 56.400 0.068 0.000 0.800 24 E CB -0.478 29.278 29.700 0.093 0.000 0.746 24 E HN 0.386 nan 8.360 nan 0.000 0.452 25 F N 1.445 121.349 119.950 -0.078 0.000 2.134 25 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 25 F C 2.221 178.006 175.800 -0.026 0.000 1.097 25 F CA 1.599 59.557 58.000 -0.069 0.000 1.264 25 F CB -0.255 38.648 39.000 -0.163 0.000 1.001 25 F HN -0.009 nan 8.300 nan 0.000 0.479 26 A N -0.011 122.855 122.820 0.077 0.000 1.972 26 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 26 A C 2.187 179.717 177.584 -0.091 0.000 1.169 26 A CA 1.754 53.788 52.037 -0.006 0.000 0.635 26 A CB -0.592 18.433 19.000 0.042 0.000 0.810 26 A HN 0.480 nan 8.150 nan 0.000 0.446 27 K N -0.659 119.700 120.400 -0.068 0.000 2.103 27 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 27 K C 1.761 178.310 176.600 -0.085 0.000 1.052 27 K CA 1.578 57.829 56.287 -0.060 0.000 0.945 27 K CB -0.142 32.342 32.500 -0.026 0.000 0.722 27 K HN 0.658 nan 8.250 nan 0.000 0.443 28 T N -2.052 112.422 114.554 -0.133 0.000 3.086 28 T HA 0.166 4.515 4.350 -0.002 0.000 0.250 28 T C 0.429 175.008 174.700 -0.201 0.000 1.074 28 T CA -0.509 61.509 62.100 -0.136 0.000 0.988 28 T CB 0.283 69.085 68.868 -0.110 0.000 0.988 28 T HN -0.187 nan 8.240 nan 0.000 0.530 29 S N 0.815 116.335 115.700 -0.301 0.000 2.513 29 S HA 0.494 4.963 4.470 -0.002 0.000 0.299 29 S C -1.372 173.148 174.600 -0.134 0.000 1.087 29 S CA -0.851 57.167 58.200 -0.304 0.000 1.012 29 S CB 1.116 63.894 63.200 -0.703 0.000 1.044 29 S HN 0.396 nan 8.310 nan 0.000 0.485 30 Y N 3.587 123.821 120.300 -0.110 0.000 2.480 30 Y HA 0.521 5.070 4.550 -0.002 0.000 0.341 30 Y C -0.976 174.908 175.900 -0.028 0.000 1.031 30 Y CA -0.181 57.887 58.100 -0.053 0.000 1.295 30 Y CB -0.160 38.283 38.460 -0.029 0.000 1.162 30 Y HN 0.485 nan 8.280 nan 0.000 0.523 31 L N 6.221 127.030 121.223 -0.690 0.000 2.422 31 L HA 0.384 4.723 4.340 -0.002 0.000 0.264 31 L C -0.495 176.054 176.870 -0.534 0.000 0.984 31 L CA -1.260 53.312 54.840 -0.447 0.000 0.819 31 L CB 2.279 44.232 42.059 -0.176 0.000 1.330 31 L HN 0.618 nan 8.230 nan 0.000 0.410 32 E N 1.723 121.739 120.200 -0.308 0.000 2.390 32 E HA 0.104 4.453 4.350 -0.002 0.000 0.261 32 E C -0.317 176.218 176.600 -0.109 0.000 1.076 32 E CA -0.632 55.659 56.400 -0.183 0.000 0.905 32 E CB 1.214 30.884 29.700 -0.050 0.000 0.984 32 E HN 0.580 nan 8.360 nan 0.000 0.427 33 E N 1.230 121.394 120.200 -0.060 0.000 2.452 33 E HA 0.048 4.397 4.350 -0.002 0.000 0.261 33 E C 0.591 177.179 176.600 -0.019 0.000 0.987 33 E CA 1.078 57.461 56.400 -0.029 0.000 0.926 33 E CB -0.041 29.679 29.700 0.034 0.000 0.934 33 E HN 0.844 nan 8.360 nan 0.000 0.452 34 G N 3.196 111.963 108.800 -0.055 0.000 2.195 34 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.246 34 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.246 34 G C 0.315 175.200 174.900 -0.025 0.000 0.984 34 G CA 0.214 45.285 45.100 -0.048 0.000 0.633 34 G HN 0.638 nan 8.290 nan 0.000 0.525 35 T N 1.376 115.919 114.554 -0.018 0.000 2.888 35 T HA 0.447 4.796 4.350 -0.002 0.000 0.301 35 T C 0.464 175.189 174.700 0.042 0.000 1.001 35 T CA 0.269 62.383 62.100 0.023 0.000 1.147 35 T CB 2.048 70.930 68.868 0.024 0.000 0.931 35 T HN 0.500 nan 8.240 nan 0.000 0.541 36 V N 5.391 125.360 119.914 0.091 0.000 2.435 36 V HA 0.400 4.519 4.120 -0.002 0.000 0.290 36 V C -0.062 176.139 176.094 0.180 0.000 1.030 36 V CA -0.916 61.460 62.300 0.127 0.000 0.881 36 V CB 1.424 33.359 31.823 0.188 0.000 0.983 36 V HN 0.690 nan 8.190 nan 0.000 0.445 37 I N 5.465 126.140 120.570 0.175 0.000 2.362 37 I HA 0.542 4.711 4.170 -0.002 0.000 0.289 37 I C -0.204 176.021 176.117 0.179 0.000 0.994 37 I CA -0.353 61.071 61.300 0.205 0.000 1.158 37 I CB 1.455 39.580 38.000 0.209 0.000 1.315 37 I HN 0.388 nan 8.210 nan 0.000 0.451 38 V N 5.899 125.941 119.914 0.212 0.000 2.925 38 V HA 0.946 5.065 4.120 -0.002 0.000 0.311 38 V C -0.979 175.222 176.094 0.178 0.000 1.104 38 V CA -0.307 62.110 62.300 0.196 0.000 0.954 38 V CB 2.143 34.085 31.823 0.198 0.000 1.022 38 V HN 0.910 nan 8.190 nan 0.000 0.427 39 A N 3.530 126.446 122.820 0.159 0.000 2.515 39 A HA 0.641 4.960 4.320 -0.002 0.000 0.298 39 A C 0.112 177.827 177.584 0.219 0.000 1.059 39 A CA -0.385 51.712 52.037 0.099 0.000 0.698 39 A CB 1.618 20.625 19.000 0.011 0.000 1.289 39 A HN 0.783 nan 8.150 nan 0.000 0.404 40 D N 0.606 121.101 120.400 0.158 0.000 2.144 40 D HA -0.034 4.605 4.640 -0.002 0.000 0.199 40 D C 0.480 176.994 176.300 0.358 0.000 0.984 40 D CA 1.935 56.068 54.000 0.223 0.000 0.834 40 D CB 0.169 41.075 40.800 0.177 0.000 0.955 40 D HN 0.697 nan 8.370 nan 0.000 0.465 41 K N -0.558 120.001 120.400 0.266 0.000 2.551 41 K HA 0.457 4.776 4.320 -0.002 0.000 0.269 41 K C -1.192 175.419 176.600 0.018 0.000 0.949 41 K CA -0.853 55.548 56.287 0.190 0.000 0.849 41 K CB 1.939 34.504 32.500 0.107 0.000 1.411 41 K HN -0.264 nan 8.250 nan 0.000 0.432 42 Q N 1.491 121.209 119.800 -0.136 0.000 2.337 42 Q HA 0.318 4.657 4.340 -0.002 0.000 0.266 42 Q C -0.542 175.379 176.000 -0.132 0.000 1.023 42 Q CA -1.002 54.710 55.803 -0.151 0.000 0.829 42 Q CB 2.488 31.102 28.738 -0.207 0.000 1.306 42 Q HN 0.847 nan 8.270 nan 0.000 0.449 46 H N -0.537 118.552 119.070 0.033 0.000 3.008 46 H HA 0.835 5.390 4.556 -0.001 0.000 0.354 46 H C -0.031 175.306 175.328 0.016 0.000 1.252 46 H CA -0.507 55.572 56.048 0.051 0.000 1.117 46 H CB 1.701 31.465 29.762 0.004 0.000 1.857 46 H HN 0.995 nan 8.280 nan 0.000 0.547 47 G N 0.694 109.635 108.800 0.234 0.000 3.039 47 G HA2 0.377 4.336 3.960 -0.002 0.000 0.159 47 G HA3 0.377 4.336 3.960 -0.002 0.000 0.159 47 G C -0.279 174.720 174.900 0.165 0.000 1.284 47 G CA -1.173 43.999 45.100 0.121 0.000 0.996 47 G HN 0.550 nan 8.290 nan 0.000 0.592 48 R N -0.668 119.885 120.500 0.090 0.000 2.801 48 R HA 0.320 4.659 4.340 -0.002 0.000 0.273 48 R C 0.264 176.576 176.300 0.020 0.000 1.080 48 R CA -0.285 55.841 56.100 0.044 0.000 1.197 48 R CB 0.128 30.429 30.300 0.002 0.000 1.109 48 R HN 0.385 nan 8.270 nan 0.000 0.535 49 L N 1.607 122.816 121.223 -0.024 0.000 3.829 49 L HA -0.375 3.964 4.340 -0.002 0.000 0.440 49 L C -0.285 176.555 176.870 -0.050 0.000 1.192 49 L CA 0.220 55.033 54.840 -0.044 0.000 0.848 49 L CB -1.666 40.368 42.059 -0.040 0.000 1.744 49 L HN 0.869 nan 8.230 nan 0.000 0.920 50 N N -0.988 117.658 118.700 -0.089 0.000 2.681 50 N HA -0.190 4.549 4.740 -0.002 0.000 0.250 50 N C 0.544 176.052 175.510 -0.004 0.000 1.133 50 N CA 1.455 54.432 53.050 -0.122 0.000 0.732 50 N CB -0.437 37.969 38.487 -0.135 0.000 1.107 50 N HN 0.620 nan 8.380 nan 0.000 0.559 51 R N 1.155 121.684 120.500 0.048 0.000 2.570 51 R HA 0.080 4.419 4.340 -0.002 0.000 0.277 51 R C 0.749 177.122 176.300 0.123 0.000 1.039 51 R CA -0.124 56.019 56.100 0.071 0.000 1.065 51 R CB 0.545 30.895 30.300 0.083 0.000 0.964 51 R HN 0.040 nan 8.270 nan 0.000 0.428 52 K N 3.008 123.455 120.400 0.079 0.000 2.416 52 K HA -0.029 4.290 4.320 -0.002 0.000 0.283 52 K C -1.120 175.540 176.600 0.100 0.000 1.037 52 K CA 0.123 56.453 56.287 0.072 0.000 0.995 52 K CB 0.489 32.989 32.500 0.001 0.000 0.938 52 K HN 0.530 nan 8.250 nan 0.000 0.475 53 W N 6.982 128.229 121.300 -0.088 0.000 2.318 53 W HA 0.211 4.870 4.660 -0.002 0.000 0.315 53 W C -0.917 175.452 176.519 -0.250 0.000 1.033 53 W CA -0.722 56.533 57.345 -0.149 0.000 1.275 53 W CB 0.916 30.272 29.460 -0.174 0.000 1.250 53 W HN 0.559 nan 8.180 nan 0.000 0.421 54 E N 3.319 123.093 120.200 -0.710 0.000 2.406 54 E HA 0.006 4.355 4.350 -0.002 0.000 0.258 54 E C -0.206 175.876 176.600 -0.864 0.000 1.043 54 E CA 0.559 56.596 56.400 -0.605 0.000 0.929 54 E CB 0.842 30.253 29.700 -0.483 0.000 0.969 54 E HN 0.247 nan 8.360 nan 0.000 0.462 55 S N 5.116 120.397 115.700 -0.698 0.000 2.139 55 S HA 0.243 4.712 4.470 -0.002 0.000 0.183 55 S C -2.200 172.141 174.600 -0.431 0.000 1.473 55 S CA -1.048 56.456 58.200 -1.160 0.000 1.263 55 S CB 0.783 63.255 63.200 -1.214 0.000 1.170 55 S HN 0.364 nan 8.310 nan 0.000 0.430 56 P HA 0.247 nan 4.420 nan 0.000 0.276 56 P C -0.382 177.141 177.300 0.372 0.000 1.261 56 P CA -0.480 62.698 63.100 0.130 0.000 0.800 56 P CB 0.777 32.522 31.700 0.074 0.000 1.066 57 E N -0.572 119.769 120.200 0.234 0.000 2.442 57 E HA 0.278 4.627 4.350 -0.002 0.000 0.262 57 E C 1.020 177.722 176.600 0.169 0.000 1.004 57 E CA 0.955 57.483 56.400 0.213 0.000 0.928 57 E CB -0.309 29.463 29.700 0.121 0.000 0.937 57 E HN 0.824 nan 8.360 nan 0.000 0.446 58 G N 1.910 110.765 108.800 0.092 0.000 2.316 58 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.203 58 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.203 58 G C 0.433 175.257 174.900 -0.126 0.000 0.999 58 G CA -0.362 44.741 45.100 0.005 0.000 0.649 58 G HN 0.814 nan 8.290 nan 0.000 0.489 59 G N -0.627 108.015 108.800 -0.263 0.000 2.521 59 G HA2 0.691 4.650 3.960 -0.002 0.000 0.323 59 G HA3 0.691 4.650 3.960 -0.002 0.000 0.323 59 G C -0.913 173.175 174.900 -1.354 0.000 1.211 59 G CA -0.646 43.909 45.100 -0.908 0.000 0.979 59 G HN 0.869 nan 8.290 nan 0.000 0.490 60 L N 0.483 120.942 121.223 -1.274 0.000 2.277 60 L HA 0.583 4.922 4.340 -0.002 0.000 0.284 60 L C -1.392 175.141 176.870 -0.562 0.000 1.028 60 L CA -1.165 53.244 54.840 -0.719 0.000 0.835 60 L CB 0.267 42.147 42.059 -0.300 0.000 1.215 60 L HN 0.511 nan 8.230 nan 0.000 0.425 61 W N 7.737 129.093 121.300 0.094 0.000 2.336 61 W HA 0.616 5.275 4.660 -0.001 0.000 0.315 61 W C -0.887 175.650 176.519 0.031 0.000 1.016 61 W CA -0.996 56.382 57.345 0.054 0.000 1.318 61 W CB 0.911 30.410 29.460 0.065 0.000 1.247 61 W HN 0.374 nan 8.180 nan 0.000 0.414 62 L N 0.506 121.838 121.223 0.182 0.000 2.479 62 L HA 0.936 5.275 4.340 -0.002 0.000 0.255 62 L C -0.419 176.473 176.870 0.037 0.000 1.026 62 L CA -1.138 53.775 54.840 0.122 0.000 0.842 62 L CB 1.914 44.071 42.059 0.163 0.000 1.444 62 L HN 0.044 nan 8.230 nan 0.000 0.409 63 S N 0.721 116.443 115.700 0.036 0.000 2.549 63 S HA 0.865 5.334 4.470 -0.002 0.000 0.280 63 S C -0.809 173.789 174.600 -0.004 0.000 1.109 63 S CA -0.406 57.787 58.200 -0.012 0.000 0.905 63 S CB 1.571 64.765 63.200 -0.011 0.000 1.081 63 S HN 0.582 nan 8.310 nan 0.000 0.477 64 I N 1.732 122.268 120.570 -0.056 0.000 2.498 64 I HA 0.408 4.577 4.170 -0.002 0.000 0.290 64 I C -0.808 175.245 176.117 -0.107 0.000 1.032 64 I CA -1.000 60.251 61.300 -0.081 0.000 1.073 64 I CB 1.949 39.865 38.000 -0.140 0.000 1.251 64 I HN 0.265 nan 8.210 nan 0.000 0.426 65 V N 7.160 127.018 119.914 -0.093 0.000 2.461 65 V HA 0.402 4.521 4.120 -0.002 0.000 0.275 65 V C 0.064 176.071 176.094 -0.146 0.000 1.047 65 V CA -0.168 62.071 62.300 -0.102 0.000 0.955 65 V CB 0.973 32.744 31.823 -0.086 0.000 0.988 65 V HN 0.445 nan 8.190 nan 0.000 0.471 66 L N 3.713 124.853 121.223 -0.139 0.000 2.354 66 L HA 0.647 4.986 4.340 -0.002 0.000 0.264 66 L C 0.034 176.904 176.870 0.001 0.000 1.008 66 L CA -0.376 54.381 54.840 -0.138 0.000 0.819 66 L CB 2.305 44.210 42.059 -0.257 0.000 1.339 66 L HN 0.532 nan 8.230 nan 0.000 0.420 67 S N 1.451 117.214 115.700 0.105 0.000 2.407 67 S HA 0.373 4.842 4.470 -0.002 0.000 0.166 67 S C -2.599 172.109 174.600 0.179 0.000 1.445 67 S CA -0.994 57.273 58.200 0.112 0.000 1.260 67 S CB 0.272 63.518 63.200 0.076 0.000 1.401 67 S HN 0.301 nan 8.310 nan 0.000 0.379 68 P HA 0.128 nan 4.420 nan 0.000 0.257 68 P C -0.385 176.994 177.300 0.131 0.000 1.189 68 P CA -0.121 63.130 63.100 0.253 0.000 0.780 68 P CB 0.248 32.168 31.700 0.365 0.000 0.772 69 K N 3.220 123.663 120.400 0.072 0.000 3.006 69 K HA 0.189 4.508 4.320 -0.002 0.000 0.262 69 K C 0.360 176.955 176.600 -0.009 0.000 1.289 69 K CA -0.214 56.091 56.287 0.030 0.000 1.245 69 K CB -0.525 31.984 32.500 0.014 0.000 1.614 69 K HN 0.328 nan 8.250 nan 0.000 0.322 70 V N -2.119 117.797 119.914 0.003 0.000 3.046 70 V HA 0.642 4.761 4.120 -0.002 0.000 0.316 70 V C -2.593 173.493 176.094 -0.013 0.000 1.104 70 V CA -2.855 59.414 62.300 -0.052 0.000 1.006 70 V CB 1.469 33.213 31.823 -0.130 0.000 1.058 70 V HN 0.051 nan 8.190 nan 0.000 0.440 71 P HA 0.117 nan 4.420 nan 0.000 0.266 71 P C 0.412 177.730 177.300 0.030 0.000 1.193 71 P CA 0.208 63.305 63.100 -0.005 0.000 0.770 71 P CB 0.504 32.188 31.700 -0.027 0.000 0.836 72 Q N 3.907 123.734 119.800 0.045 0.000 2.112 72 Q HA -0.258 4.081 4.340 -0.002 0.000 0.206 72 Q C 1.839 177.892 176.000 0.088 0.000 0.987 72 Q CA 2.193 58.036 55.803 0.066 0.000 0.858 72 Q CB -0.541 28.235 28.738 0.063 0.000 0.905 72 Q HN 0.499 nan 8.270 nan 0.000 0.420 73 K N -0.648 119.802 120.400 0.084 0.000 2.211 73 K HA -0.189 4.130 4.320 -0.002 0.000 0.204 73 K C 0.735 177.386 176.600 0.084 0.000 1.047 73 K CA 1.738 58.090 56.287 0.109 0.000 0.935 73 K CB -0.150 32.389 32.500 0.065 0.000 0.728 73 K HN 0.238 nan 8.250 nan 0.000 0.452 74 D N 1.215 121.658 120.400 0.072 0.000 2.305 74 D HA 0.006 4.645 4.640 -0.002 0.000 0.206 74 D C 2.079 178.544 176.300 0.274 0.000 0.974 74 D CA 0.438 54.519 54.000 0.136 0.000 0.871 74 D CB 0.050 40.871 40.800 0.036 0.000 0.947 74 D HN 0.231 nan 8.370 nan 0.000 0.516 75 L N 0.970 122.315 121.223 0.203 0.000 2.129 75 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 75 L C -0.498 176.426 176.870 0.091 0.000 1.087 75 L CA 1.274 56.217 54.840 0.172 0.000 0.757 75 L CB -1.659 40.468 42.059 0.113 0.000 0.896 75 L HN 0.009 nan 8.230 nan 0.000 0.434 76 P HA -0.139 nan 4.420 nan 0.000 0.228 76 P C 1.051 178.286 177.300 -0.107 0.000 1.151 76 P CA 1.172 64.279 63.100 0.013 0.000 0.770 76 P CB 0.016 31.773 31.700 0.096 0.000 0.786 77 K N -0.988 119.409 120.400 -0.005 0.000 2.444 77 K HA 0.079 4.398 4.320 -0.002 0.000 0.193 77 K C 1.507 177.957 176.600 -0.250 0.000 1.024 77 K CA 0.109 56.372 56.287 -0.040 0.000 1.077 77 K CB -0.150 32.555 32.500 0.342 0.000 0.833 77 K HN 0.083 nan 8.250 nan 0.000 0.517 78 I N 0.806 121.195 120.570 -0.302 0.000 2.264 78 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 78 I C 2.264 178.198 176.117 -0.305 0.000 1.111 78 I CA 1.198 62.286 61.300 -0.353 0.000 1.382 78 I CB -0.993 36.862 38.000 -0.242 0.000 1.060 78 I HN 0.006 nan 8.210 nan 0.000 0.418 79 V N 0.988 120.677 119.914 -0.376 0.000 2.469 79 V HA -0.296 3.823 4.120 -0.002 0.000 0.251 79 V C 2.435 178.375 176.094 -0.257 0.000 1.064 79 V CA 1.826 63.904 62.300 -0.370 0.000 1.066 79 V CB -0.502 31.021 31.823 -0.500 0.000 0.667 79 V HN 0.165 nan 8.190 nan 0.000 0.461 80 F N -0.068 119.806 119.950 -0.128 0.000 2.234 80 F HA -0.007 4.519 4.527 -0.002 0.000 0.299 80 F C 2.104 177.849 175.800 -0.093 0.000 1.087 80 F CA 1.099 59.046 58.000 -0.089 0.000 1.340 80 F CB -0.961 38.019 39.000 -0.033 0.000 1.031 80 F HN 0.147 nan 8.300 nan 0.000 0.500 81 L N -0.458 120.778 121.223 0.021 0.000 2.017 81 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 81 L C 2.785 179.633 176.870 -0.036 0.000 1.073 81 L CA 1.521 56.341 54.840 -0.034 0.000 0.745 81 L CB -1.460 40.516 42.059 -0.139 0.000 0.894 81 L HN 0.248 nan 8.230 nan 0.000 0.432 82 G N -0.507 108.249 108.800 -0.073 0.000 2.421 82 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 82 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 82 G C 1.778 176.653 174.900 -0.042 0.000 1.171 82 G CA 0.815 45.868 45.100 -0.078 0.000 0.775 82 G HN 0.462 nan 8.290 nan 0.000 0.543 83 A N 0.137 122.950 122.820 -0.011 0.000 1.877 83 A HA 0.057 4.376 4.320 -0.002 0.000 0.216 83 A C 2.603 180.201 177.584 0.023 0.000 1.186 83 A CA 1.916 53.962 52.037 0.016 0.000 0.620 83 A CB -0.723 18.316 19.000 0.066 0.000 0.822 83 A HN 0.266 nan 8.150 nan 0.000 0.443 84 V N -0.016 119.920 119.914 0.037 0.000 2.427 84 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 84 V C 2.796 178.897 176.094 0.012 0.000 1.051 84 V CA 1.828 64.143 62.300 0.026 0.000 1.048 84 V CB -1.430 30.413 31.823 0.034 0.000 0.666 84 V HN 0.627 nan 8.190 nan 0.000 0.456 85 G N -0.169 108.631 108.800 0.001 0.000 2.440 85 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 85 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 85 G C 1.670 176.561 174.900 -0.014 0.000 1.154 85 G CA 1.273 46.366 45.100 -0.012 0.000 0.767 85 G HN 0.388 nan 8.290 nan 0.000 0.552 86 V N 0.426 120.329 119.914 -0.018 0.000 2.358 86 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 86 V C 3.039 179.133 176.094 -0.000 0.000 1.047 86 V CA 1.438 63.727 62.300 -0.017 0.000 1.035 86 V CB -0.323 31.490 31.823 -0.016 0.000 0.658 86 V HN 0.249 nan 8.190 nan 0.000 0.452 87 V N 0.031 119.949 119.914 0.007 0.000 2.332 87 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 87 V C 2.415 178.522 176.094 0.022 0.000 1.055 87 V CA 2.209 64.517 62.300 0.013 0.000 1.038 87 V CB -0.695 31.134 31.823 0.010 0.000 0.651 87 V HN 0.639 nan 8.190 nan 0.000 0.450 88 E N -0.336 119.876 120.200 0.021 0.000 2.077 88 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 88 E C 2.306 178.939 176.600 0.054 0.000 0.989 88 E CA 1.760 58.178 56.400 0.029 0.000 0.800 88 E CB -0.307 29.405 29.700 0.021 0.000 0.746 88 E HN 0.550 nan 8.360 nan 0.000 0.452 89 T N 1.530 116.117 114.554 0.056 0.000 2.777 89 T HA -0.084 4.265 4.350 -0.002 0.000 0.266 89 T C 1.951 176.757 174.700 0.176 0.000 1.040 89 T CA 0.704 62.870 62.100 0.110 0.000 1.141 89 T CB -0.154 68.739 68.868 0.041 0.000 0.868 89 T HN 0.072 nan 8.240 nan 0.000 0.444 90 L N 0.681 121.955 121.223 0.084 0.000 2.042 90 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 90 L C 2.626 179.582 176.870 0.142 0.000 1.076 90 L CA 1.201 56.094 54.840 0.088 0.000 0.749 90 L CB -0.441 41.637 42.059 0.032 0.000 0.893 90 L HN 0.161 nan 8.230 nan 0.000 0.432 91 K N 0.782 121.240 120.400 0.097 0.000 2.097 91 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 91 K C 1.848 178.493 176.600 0.076 0.000 1.049 91 K CA 1.460 57.789 56.287 0.070 0.000 0.933 91 K CB -0.090 32.433 32.500 0.039 0.000 0.717 91 K HN 0.288 nan 8.250 nan 0.000 0.442 92 E N -1.169 119.094 120.200 0.106 0.000 2.204 92 E HA -0.144 4.205 4.350 -0.002 0.000 0.195 92 E C 0.743 177.287 176.600 -0.092 0.000 0.990 92 E CA 0.889 57.296 56.400 0.013 0.000 0.821 92 E CB -0.082 29.636 29.700 0.031 0.000 0.750 92 E HN 0.288 nan 8.360 nan 0.000 0.477 93 F N 0.097 120.042 119.950 -0.009 0.000 2.645 93 F HA 0.172 4.698 4.527 -0.002 0.000 0.300 93 F C 0.585 176.381 175.800 -0.006 0.000 1.115 93 F CA -0.049 57.947 58.000 -0.007 0.000 1.355 93 F CB 0.390 39.386 39.000 -0.007 0.000 1.026 93 F HN -0.267 nan 8.300 nan 0.000 0.536 94 S N 0.667 116.429 115.700 0.104 0.000 3.672 94 S HA -0.202 4.267 4.470 -0.002 0.000 0.319 94 S C 0.033 174.673 174.600 0.067 0.000 1.151 94 S CA 0.259 58.495 58.200 0.060 0.000 0.911 94 S CB -2.104 61.117 63.200 0.035 0.000 0.939 94 S HN 0.326 nan 8.310 nan 0.000 0.524 95 I N 1.334 121.953 120.570 0.082 0.000 2.433 95 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 95 I C -0.029 176.108 176.117 0.033 0.000 1.001 95 I CA -0.652 60.680 61.300 0.054 0.000 1.119 95 I CB 1.676 39.709 38.000 0.055 0.000 1.289 95 I HN 0.005 nan 8.210 nan 0.000 0.438 96 D N 5.467 125.875 120.400 0.013 0.000 2.456 96 D HA 0.363 5.002 4.640 -0.002 0.000 0.219 96 D C 0.123 176.412 176.300 -0.017 0.000 1.126 96 D CA -0.060 53.938 54.000 -0.004 0.000 0.890 96 D CB 0.852 41.643 40.800 -0.015 0.000 1.025 96 D HN 0.627 nan 8.370 nan 0.000 0.511 97 G N 3.420 112.214 108.800 -0.010 0.000 2.389 97 G HA2 0.538 4.497 3.960 -0.002 0.000 0.317 97 G HA3 0.538 4.497 3.960 -0.002 0.000 0.317 97 G C -0.351 174.531 174.900 -0.030 0.000 1.137 97 G CA -0.794 44.296 45.100 -0.016 0.000 0.870 97 G HN 0.366 nan 8.290 nan 0.000 0.496 98 R N 1.375 121.846 120.500 -0.048 0.000 2.621 98 R HA 0.332 4.671 4.340 -0.002 0.000 0.292 98 R C -0.532 175.761 176.300 -0.012 0.000 0.969 98 R CA -0.815 55.251 56.100 -0.057 0.000 0.887 98 R CB 2.373 32.590 30.300 -0.138 0.000 1.180 98 R HN 0.463 nan 8.270 nan 0.000 0.450 99 I N 2.447 123.029 120.570 0.020 0.000 2.416 99 I HA 0.120 4.289 4.170 -0.002 0.000 0.288 99 I C 0.768 176.971 176.117 0.145 0.000 1.051 99 I CA -0.004 61.339 61.300 0.071 0.000 1.375 99 I CB 0.633 38.676 38.000 0.072 0.000 1.407 99 I HN 0.232 nan 8.210 nan 0.000 0.516 100 K N 7.608 128.122 120.400 0.190 0.000 2.292 100 K HA 0.117 4.436 4.320 -0.002 0.000 0.270 100 K C -0.647 176.088 176.600 0.226 0.000 1.062 100 K CA -0.653 55.834 56.287 0.333 0.000 0.916 100 K CB 0.640 33.372 32.500 0.387 0.000 1.166 100 K HN 0.539 nan 8.250 nan 0.000 0.458 101 W N 8.183 129.538 121.300 0.092 0.000 2.409 101 W HA -0.029 4.630 4.660 -0.002 0.000 0.338 101 W C -1.955 174.427 176.519 -0.230 0.000 1.273 101 W CA -0.737 56.615 57.345 0.012 0.000 1.299 101 W CB 0.894 30.392 29.460 0.064 0.000 1.192 101 W HN 0.548 nan 8.180 nan 0.000 0.565 102 P HA 0.055 nan 4.420 nan 0.000 0.300 102 P C -0.092 176.917 177.300 -0.485 0.000 1.349 102 P CA 0.341 62.864 63.100 -0.961 0.000 1.054 102 P CB 0.626 31.254 31.700 -1.786 0.000 1.548 103 N N -0.853 117.547 118.700 -0.500 0.000 2.143 103 N HA 0.088 4.827 4.740 -0.002 0.000 0.222 103 N C -0.641 174.785 175.510 -0.140 0.000 1.264 103 N CA -0.068 52.806 53.050 -0.293 0.000 0.897 103 N CB 0.240 38.533 38.487 -0.325 0.000 1.092 103 N HN -0.132 nan 8.380 nan 0.000 0.516 104 D N 0.505 120.862 120.400 -0.072 0.000 2.340 104 D HA 0.420 5.059 4.640 -0.002 0.000 0.240 104 D C -0.631 175.706 176.300 0.061 0.000 1.001 104 D CA -0.463 53.553 54.000 0.027 0.000 0.888 104 D CB 3.182 44.033 40.800 0.086 0.000 1.310 104 D HN -0.211 nan 8.370 nan 0.000 0.474 105 V N 2.037 121.996 119.914 0.076 0.000 2.487 105 V HA 0.430 4.549 4.120 -0.002 0.000 0.298 105 V C -0.087 176.054 176.094 0.078 0.000 1.028 105 V CA -0.680 61.659 62.300 0.064 0.000 0.860 105 V CB 1.505 33.355 31.823 0.044 0.000 0.991 105 V HN 0.300 nan 8.190 nan 0.000 0.427 106 L N 4.815 126.069 121.223 0.052 0.000 2.333 106 L HA 0.780 5.119 4.340 -0.002 0.000 0.269 106 L C -0.855 176.004 176.870 -0.019 0.000 1.010 106 L CA -1.049 53.815 54.840 0.040 0.000 0.818 106 L CB 2.280 44.366 42.059 0.045 0.000 1.306 106 L HN 0.302 nan 8.230 nan 0.000 0.430 107 V N 1.886 121.797 119.914 -0.004 0.000 2.409 107 V HA 0.304 4.423 4.120 -0.002 0.000 0.290 107 V C -0.190 175.894 176.094 -0.017 0.000 1.017 107 V CA -0.681 61.605 62.300 -0.022 0.000 0.841 107 V CB 1.225 33.051 31.823 0.006 0.000 1.003 107 V HN 0.896 nan 8.190 nan 0.000 0.426 108 N N 4.589 123.248 118.700 -0.068 0.000 2.740 108 N HA -0.258 4.481 4.740 -0.002 0.000 0.248 108 N C 0.149 175.714 175.510 0.092 0.000 1.062 108 N CA 1.101 54.141 53.050 -0.017 0.000 0.704 108 N CB -1.075 37.432 38.487 0.034 0.000 0.968 108 N HN 0.944 nan 8.380 nan 0.000 0.547 109 Y N -3.091 117.211 120.300 0.003 0.000 4.881 109 Y HA -0.313 4.237 4.550 -0.001 0.000 0.241 109 Y C 0.603 176.542 175.900 0.065 0.000 0.985 109 Y CA 1.355 59.469 58.100 0.023 0.000 1.976 109 Y CB -1.449 37.014 38.460 0.005 0.000 1.528 109 Y HN 0.262 nan 8.280 nan 0.000 0.581 110 K N 1.177 121.673 120.400 0.160 0.000 2.185 110 K HA 0.332 4.651 4.320 -0.002 0.000 0.269 110 K C 0.187 176.857 176.600 0.118 0.000 0.987 110 K CA -1.014 55.352 56.287 0.132 0.000 0.865 110 K CB 1.551 34.106 32.500 0.092 0.000 1.090 110 K HN 0.012 nan 8.250 nan 0.000 0.450 111 K N 3.681 124.160 120.400 0.132 0.000 2.412 111 K HA 0.044 4.363 4.320 -0.002 0.000 0.284 111 K C 0.410 177.091 176.600 0.135 0.000 1.046 111 K CA 0.156 56.530 56.287 0.145 0.000 0.999 111 K CB 0.345 32.947 32.500 0.170 0.000 0.941 111 K HN 0.625 nan 8.250 nan 0.000 0.474 112 I N 2.751 123.403 120.570 0.137 0.000 4.035 112 I HA 0.216 4.385 4.170 -0.002 0.000 0.321 112 I C -0.322 175.913 176.117 0.198 0.000 1.289 112 I CA 0.061 61.439 61.300 0.130 0.000 1.236 112 I CB 0.633 38.677 38.000 0.073 0.000 1.076 112 I HN 0.695 nan 8.210 nan 0.000 0.418 113 A N -0.446 122.509 122.820 0.225 0.000 2.612 113 A HA 0.753 5.072 4.320 -0.002 0.000 0.293 113 A C -0.773 176.924 177.584 0.190 0.000 1.075 113 A CA -0.147 52.038 52.037 0.246 0.000 0.680 113 A CB 1.091 20.155 19.000 0.107 0.000 1.279 113 A HN 0.160 nan 8.150 nan 0.000 0.411 114 G N -0.470 108.333 108.800 0.006 0.000 2.620 114 G HA2 0.632 4.591 3.960 -0.002 0.000 0.301 114 G HA3 0.632 4.591 3.960 -0.002 0.000 0.301 114 G C -1.530 173.175 174.900 -0.325 0.000 1.347 114 G CA -0.492 44.491 45.100 -0.195 0.000 0.971 114 G HN 1.140 nan 8.290 nan 0.000 0.488 115 V N 1.450 121.220 119.914 -0.239 0.000 2.628 115 V HA 0.711 4.830 4.120 -0.002 0.000 0.306 115 V C -0.787 175.170 176.094 -0.228 0.000 1.045 115 V CA -0.838 61.323 62.300 -0.233 0.000 0.905 115 V CB 1.715 33.431 31.823 -0.179 0.000 0.997 115 V HN 0.703 nan 8.190 nan 0.000 0.436 116 L N 5.458 126.547 121.223 -0.225 0.000 2.446 116 L HA 0.679 5.018 4.340 -0.002 0.000 0.268 116 L C -0.896 175.886 176.870 -0.148 0.000 0.975 116 L CA -0.042 54.693 54.840 -0.174 0.000 0.848 116 L CB 1.894 43.841 42.059 -0.187 0.000 1.225 116 L HN 0.438 nan 8.230 nan 0.000 0.410 117 V N 4.644 124.481 119.914 -0.128 0.000 2.394 117 V HA 0.585 4.704 4.120 -0.002 0.000 0.282 117 V C -0.097 175.953 176.094 -0.073 0.000 1.031 117 V CA -0.497 61.734 62.300 -0.114 0.000 0.881 117 V CB 1.536 33.275 31.823 -0.139 0.000 0.982 117 V HN 0.777 nan 8.190 nan 0.000 0.451 118 E N 2.034 122.200 120.200 -0.058 0.000 2.369 118 E HA 0.710 5.059 4.350 -0.002 0.000 0.270 118 E C -0.232 176.351 176.600 -0.029 0.000 0.909 118 E CA -0.719 55.663 56.400 -0.030 0.000 0.775 118 E CB 2.654 32.350 29.700 -0.006 0.000 1.270 118 E HN 0.800 nan 8.360 nan 0.000 0.445 119 G N 0.813 109.603 108.800 -0.017 0.000 2.454 119 G HA2 0.574 4.533 3.960 -0.002 0.000 0.329 119 G HA3 0.574 4.533 3.960 -0.002 0.000 0.329 119 G C -1.127 173.768 174.900 -0.009 0.000 1.177 119 G CA -0.419 44.673 45.100 -0.012 0.000 0.951 119 G HN 0.251 nan 8.290 nan 0.000 0.485 120 K N 0.563 120.959 120.400 -0.007 0.000 2.762 120 K HA 0.543 4.862 4.320 -0.002 0.000 0.272 120 K C 0.478 177.081 176.600 0.005 0.000 1.093 120 K CA 0.710 56.995 56.287 -0.004 0.000 1.048 120 K CB 0.589 33.082 32.500 -0.012 0.000 1.304 120 K HN 1.817 nan 8.250 nan 0.000 0.511 121 G N 3.125 111.931 108.800 0.010 0.000 2.550 121 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.277 121 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.277 121 G C 0.066 174.980 174.900 0.022 0.000 1.190 121 G CA 0.322 45.433 45.100 0.019 0.000 0.971 121 G HN 0.587 nan 8.290 nan 0.000 0.559 122 D N 1.093 121.511 120.400 0.030 0.000 2.358 122 D HA 0.296 4.935 4.640 -0.002 0.000 0.224 122 D C 0.865 177.185 176.300 0.033 0.000 1.123 122 D CA 0.529 54.550 54.000 0.035 0.000 0.833 122 D CB 0.215 41.041 40.800 0.042 0.000 0.946 122 D HN 0.581 nan 8.370 nan 0.000 0.505 123 K N 0.828 121.239 120.400 0.019 0.000 2.159 123 K HA 0.353 4.672 4.320 -0.002 0.000 0.266 123 K C -0.882 175.713 176.600 -0.008 0.000 0.975 123 K CA -0.553 55.735 56.287 0.002 0.000 0.865 123 K CB 1.061 33.550 32.500 -0.017 0.000 1.087 123 K HN -0.214 nan 8.250 nan 0.000 0.446 124 I N 4.376 124.935 120.570 -0.018 0.000 2.433 124 I HA 0.258 4.427 4.170 -0.002 0.000 0.292 124 I C -0.629 175.450 176.117 -0.064 0.000 1.001 124 I CA -0.949 60.331 61.300 -0.033 0.000 1.119 124 I CB 1.702 39.688 38.000 -0.024 0.000 1.289 124 I HN 0.430 nan 8.210 nan 0.000 0.438 125 V N 6.849 126.724 119.914 -0.066 0.000 2.357 125 V HA 0.299 4.418 4.120 -0.002 0.000 0.284 125 V C -0.217 175.818 176.094 -0.099 0.000 1.018 125 V CA -0.732 61.522 62.300 -0.077 0.000 0.841 125 V CB 1.934 33.724 31.823 -0.055 0.000 0.991 125 V HN 0.456 nan 8.190 nan 0.000 0.437 126 L N 5.879 127.029 121.223 -0.121 0.000 2.264 126 L HA 0.815 5.154 4.340 -0.002 0.000 0.287 126 L C 0.498 177.289 176.870 -0.131 0.000 1.039 126 L CA 0.230 54.985 54.840 -0.142 0.000 0.829 126 L CB 0.710 42.666 42.059 -0.172 0.000 1.211 126 L HN 0.629 nan 8.230 nan 0.000 0.427 127 G N 6.165 114.878 108.800 -0.146 0.000 2.356 127 G HA2 0.657 4.616 3.960 -0.002 0.000 0.322 127 G HA3 0.657 4.616 3.960 -0.002 0.000 0.322 127 G C -0.908 173.878 174.900 -0.189 0.000 1.125 127 G CA -0.469 44.535 45.100 -0.160 0.000 0.885 127 G HN 0.609 nan 8.290 nan 0.000 0.467 128 I N 1.265 121.743 120.570 -0.153 0.000 2.569 128 I HA 0.491 4.660 4.170 -0.002 0.000 0.290 128 I C 0.225 176.289 176.117 -0.088 0.000 1.088 128 I CA -0.887 60.323 61.300 -0.150 0.000 1.047 128 I CB 2.711 40.653 38.000 -0.097 0.000 1.237 128 I HN 0.592 nan 8.210 nan 0.000 0.421 129 G N 6.130 114.840 108.800 -0.151 0.000 2.574 129 G HA2 0.643 4.602 3.960 -0.002 0.000 0.306 129 G HA3 0.643 4.602 3.960 -0.002 0.000 0.306 129 G C -1.662 173.455 174.900 0.362 0.000 1.334 129 G CA -0.358 44.872 45.100 0.217 0.000 0.954 129 G HN 0.372 nan 8.290 nan 0.000 0.500 130 L N 2.275 123.650 121.223 0.254 0.000 2.356 130 L HA 0.530 4.869 4.340 -0.002 0.000 0.277 130 L C -0.883 175.987 176.870 -0.001 0.000 0.996 130 L CA -1.105 53.805 54.840 0.117 0.000 0.822 130 L CB 1.679 43.715 42.059 -0.038 0.000 1.256 130 L HN 0.344 nan 8.230 nan 0.000 0.413 131 N N 4.082 122.864 118.700 0.136 0.000 2.420 131 N HA 0.240 4.979 4.740 -0.002 0.000 0.262 131 N C 0.357 175.838 175.510 -0.049 0.000 1.144 131 N CA -0.055 53.039 53.050 0.073 0.000 0.952 131 N CB 1.933 40.503 38.487 0.137 0.000 1.081 131 N HN 0.561 nan 8.380 nan 0.000 0.480 132 V N 2.426 122.265 119.914 -0.125 0.000 3.204 132 V HA 0.102 4.221 4.120 -0.002 0.000 0.218 132 V C 1.243 177.291 176.094 -0.078 0.000 1.159 132 V CA 0.435 62.654 62.300 -0.134 0.000 1.282 132 V CB 0.006 31.709 31.823 -0.200 0.000 1.225 132 V HN 0.570 nan 8.190 nan 0.000 0.509 133 N N 1.040 119.699 118.700 -0.068 0.000 2.184 133 N HA 0.093 4.832 4.740 -0.002 0.000 0.206 133 N C 0.206 175.720 175.510 0.006 0.000 1.151 133 N CA -0.066 52.968 53.050 -0.027 0.000 0.878 133 N CB 0.095 38.565 38.487 -0.028 0.000 1.014 133 N HN 0.655 nan 8.380 nan 0.000 0.512 134 N N 1.082 119.800 118.700 0.029 0.000 2.424 134 N HA 0.049 4.788 4.740 -0.002 0.000 0.257 134 N C -0.068 175.481 175.510 0.065 0.000 1.250 134 N CA 0.058 53.158 53.050 0.084 0.000 0.946 134 N CB 1.391 40.002 38.487 0.206 0.000 1.175 134 N HN -0.156 nan 8.380 nan 0.000 0.477 135 K N -0.141 120.291 120.400 0.054 0.000 2.355 135 K HA 0.200 4.519 4.320 -0.002 0.000 0.270 135 K C -0.116 176.491 176.600 0.012 0.000 1.003 135 K CA -0.452 55.848 56.287 0.023 0.000 0.957 135 K CB 0.807 33.312 32.500 0.008 0.000 0.939 135 K HN 0.557 nan 8.250 nan 0.000 0.482 136 V N 0.087 119.996 119.914 -0.009 0.000 2.914 136 V HA 0.532 4.651 4.120 -0.002 0.000 0.314 136 V C -2.563 173.495 176.094 -0.060 0.000 1.084 136 V CA -2.453 59.823 62.300 -0.040 0.000 0.963 136 V CB 1.193 33.007 31.823 -0.016 0.000 1.025 136 V HN 0.614 nan 8.190 nan 0.000 0.432 137 P HA 0.263 nan 4.420 nan 0.000 0.269 137 P C -0.611 176.662 177.300 -0.045 0.000 1.215 137 P CA 0.021 63.070 63.100 -0.086 0.000 0.780 137 P CB 0.013 31.638 31.700 -0.125 0.000 0.898 138 N N 0.767 119.448 118.700 -0.031 0.000 2.412 138 N HA 0.309 5.048 4.740 -0.002 0.000 0.258 138 N C 1.474 176.983 175.510 -0.001 0.000 1.236 138 N CA 1.662 54.705 53.050 -0.012 0.000 0.882 138 N CB -0.063 38.419 38.487 -0.009 0.000 1.066 138 N HN 0.744 nan 8.380 nan 0.000 0.465 139 G N -0.475 108.333 108.800 0.013 0.000 2.254 139 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.225 139 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.225 139 G C 0.293 175.219 174.900 0.044 0.000 1.003 139 G CA 0.102 45.221 45.100 0.032 0.000 0.622 139 G HN 0.892 nan 8.290 nan 0.000 0.507 140 A N -0.785 122.050 122.820 0.025 0.000 2.239 140 A HA 0.935 5.254 4.320 -0.002 0.000 0.303 140 A C 0.418 178.023 177.584 0.035 0.000 1.114 140 A CA 1.010 53.067 52.037 0.034 0.000 0.871 140 A CB 1.303 20.302 19.000 -0.001 0.000 1.201 140 A HN 1.360 nan 8.150 nan 0.000 0.506 141 T N -1.809 112.771 114.554 0.045 0.000 2.778 141 T HA 0.683 5.032 4.350 -0.002 0.000 0.293 141 T C -0.467 174.258 174.700 0.041 0.000 1.144 141 T CA 0.226 62.350 62.100 0.039 0.000 1.010 141 T CB 1.192 70.085 68.868 0.042 0.000 1.325 141 T HN 1.821 nan 8.240 nan 0.000 0.515 145 L N 2.074 123.302 121.223 0.008 0.000 2.141 145 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 145 L C 1.858 178.738 176.870 0.017 0.000 1.094 145 L CA 1.201 56.049 54.840 0.014 0.000 0.763 145 L CB -0.150 41.918 42.059 0.016 0.000 0.908 145 L HN 0.244 nan 8.230 nan 0.000 0.437 146 E N -0.055 120.155 120.200 0.017 0.000 2.158 146 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 146 E C 2.192 178.808 176.600 0.027 0.000 0.982 146 E CA 0.961 57.374 56.400 0.022 0.000 0.823 146 E CB 0.101 29.814 29.700 0.021 0.000 0.766 146 E HN 0.509 nan 8.360 nan 0.000 0.468 147 L N -0.874 120.367 121.223 0.030 0.000 2.513 147 L HA 0.219 4.558 4.340 -0.002 0.000 0.222 147 L C 1.432 178.320 176.870 0.031 0.000 1.096 147 L CA 0.459 55.322 54.840 0.039 0.000 0.857 147 L CB 0.081 42.176 42.059 0.060 0.000 1.026 147 L HN 0.200 nan 8.230 nan 0.000 0.469 148 G N 0.888 109.702 108.800 0.024 0.000 2.162 148 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.260 148 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.260 148 G C 0.224 175.136 174.900 0.020 0.000 0.976 148 G CA 0.414 45.526 45.100 0.020 0.000 0.655 148 G HN 0.509 nan 8.290 nan 0.000 0.533 149 S N -1.466 114.248 115.700 0.024 0.000 2.550 149 S HA 0.654 5.123 4.470 -0.002 0.000 0.270 149 S C -0.614 174.000 174.600 0.023 0.000 1.145 149 S CA -0.323 57.891 58.200 0.023 0.000 0.852 149 S CB 2.330 65.547 63.200 0.029 0.000 1.119 149 S HN 0.496 nan 8.310 nan 0.000 0.465 150 E N 0.699 120.910 120.200 0.018 0.000 2.452 150 E HA 0.332 4.681 4.350 -0.002 0.000 0.261 150 E C -0.936 175.677 176.600 0.023 0.000 0.987 150 E CA -0.175 56.232 56.400 0.012 0.000 0.926 150 E CB 0.553 30.259 29.700 0.009 0.000 0.934 150 E HN 0.500 nan 8.360 nan 0.000 0.452 151 V N 6.442 126.360 119.914 0.007 0.000 2.435 151 V HA 0.252 4.371 4.120 -0.002 0.000 0.290 151 V C -2.225 173.874 176.094 0.009 0.000 1.030 151 V CA -2.020 60.293 62.300 0.022 0.000 0.881 151 V CB 1.461 33.252 31.823 -0.054 0.000 0.983 151 V HN 0.719 nan 8.190 nan 0.000 0.445 152 P HA 0.060 nan 4.420 nan 0.000 0.264 152 P C 0.643 177.952 177.300 0.015 0.000 1.236 152 P CA -0.086 63.039 63.100 0.043 0.000 0.811 152 P CB 0.574 32.323 31.700 0.082 0.000 0.840 153 L N 5.193 126.400 121.223 -0.027 0.000 2.043 153 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 153 L C 1.795 178.664 176.870 -0.002 0.000 1.075 153 L CA 1.873 56.681 54.840 -0.054 0.000 0.752 153 L CB -1.192 40.819 42.059 -0.079 0.000 0.891 153 L HN 0.287 nan 8.230 nan 0.000 0.432 154 L N -1.493 119.733 121.223 0.005 0.000 2.141 154 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 154 L C 2.425 179.380 176.870 0.141 0.000 1.094 154 L CA 1.736 56.603 54.840 0.046 0.000 0.763 154 L CB -0.668 41.383 42.059 -0.012 0.000 0.908 154 L HN 0.240 nan 8.230 nan 0.000 0.437 155 S N -1.262 114.516 115.700 0.129 0.000 2.383 155 S HA -0.128 4.341 4.470 -0.002 0.000 0.227 155 S C 1.934 176.680 174.600 0.243 0.000 1.026 155 S CA 1.333 59.656 58.200 0.203 0.000 0.981 155 S CB -0.321 63.041 63.200 0.271 0.000 0.818 155 S HN 0.350 nan 8.310 nan 0.000 0.472 156 V N 1.304 121.283 119.914 0.109 0.000 2.358 156 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 156 V C 1.850 177.967 176.094 0.038 0.000 1.047 156 V CA 1.726 63.994 62.300 -0.054 0.000 1.035 156 V CB -0.759 30.913 31.823 -0.252 0.000 0.658 156 V HN 0.501 nan 8.190 nan 0.000 0.452 157 F N 1.433 121.351 119.950 -0.053 0.000 2.069 157 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 157 F C 2.631 178.428 175.800 -0.005 0.000 1.113 157 F CA 1.879 59.855 58.000 -0.040 0.000 1.214 157 F CB -0.288 38.688 39.000 -0.041 0.000 0.978 157 F HN -0.056 nan 8.300 nan 0.000 0.474 158 R N -0.328 120.258 120.500 0.144 0.000 2.091 158 R HA -0.191 4.148 4.340 -0.002 0.000 0.238 158 R C 2.630 178.906 176.300 -0.039 0.000 1.136 158 R CA 1.592 57.716 56.100 0.039 0.000 0.959 158 R CB -0.969 29.406 30.300 0.125 0.000 0.856 158 R HN 0.370 nan 8.270 nan 0.000 0.437 159 S N 0.866 116.587 115.700 0.036 0.000 2.356 159 S HA -0.138 4.331 4.470 -0.002 0.000 0.223 159 S C 1.917 176.501 174.600 -0.026 0.000 1.032 159 S CA 1.153 59.384 58.200 0.053 0.000 1.005 159 S CB -0.188 63.135 63.200 0.206 0.000 0.867 159 S HN 0.236 nan 8.310 nan 0.000 0.449 160 L N 1.641 122.814 121.223 -0.084 0.000 2.046 160 L HA 0.039 4.378 4.340 -0.002 0.000 0.208 160 L C 2.083 178.840 176.870 -0.187 0.000 1.077 160 L CA 1.622 56.386 54.840 -0.127 0.000 0.747 160 L CB -0.666 41.302 42.059 -0.151 0.000 0.896 160 L HN 0.334 nan 8.230 nan 0.000 0.432 161 I N -0.715 119.660 120.570 -0.325 0.000 2.286 161 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 161 I C 2.339 178.358 176.117 -0.163 0.000 1.115 161 I CA 1.504 62.608 61.300 -0.327 0.000 1.392 161 I CB -1.817 35.857 38.000 -0.543 0.000 1.065 161 I HN 0.288 nan 8.210 nan 0.000 0.418 162 T N 1.430 115.912 114.554 -0.119 0.000 2.708 162 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 162 T C 1.758 176.440 174.700 -0.031 0.000 1.037 162 T CA 1.309 63.377 62.100 -0.053 0.000 1.146 162 T CB -0.178 68.672 68.868 -0.029 0.000 0.865 162 T HN 0.281 nan 8.240 nan 0.000 0.435 163 N N 1.240 119.920 118.700 -0.033 0.000 2.142 163 N HA 0.040 4.779 4.740 -0.002 0.000 0.186 163 N C 1.910 177.416 175.510 -0.008 0.000 1.023 163 N CA 0.836 53.879 53.050 -0.013 0.000 0.852 163 N CB -0.471 38.011 38.487 -0.009 0.000 0.998 163 N HN 0.344 nan 8.380 nan 0.000 0.424 164 L N 0.593 121.795 121.223 -0.035 0.000 2.093 164 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 164 L C 2.054 178.941 176.870 0.028 0.000 1.085 164 L CA 1.103 55.927 54.840 -0.026 0.000 0.755 164 L CB -0.411 41.597 42.059 -0.085 0.000 0.904 164 L HN 0.078 nan 8.230 nan 0.000 0.435 165 D N 0.118 120.528 120.400 0.016 0.000 2.097 165 D HA -0.234 4.405 4.640 -0.002 0.000 0.195 165 D C 2.332 178.693 176.300 0.101 0.000 0.989 165 D CA 1.229 55.272 54.000 0.070 0.000 0.827 165 D CB 0.089 40.908 40.800 0.032 0.000 0.966 165 D HN 0.042 nan 8.370 nan 0.000 0.456 166 R N -0.310 120.226 120.500 0.060 0.000 2.073 166 R HA -0.075 4.264 4.340 -0.002 0.000 0.234 166 R C 2.463 178.810 176.300 0.077 0.000 1.134 166 R CA 1.069 57.203 56.100 0.055 0.000 0.952 166 R CB -0.327 29.992 30.300 0.033 0.000 0.850 166 R HN 0.255 nan 8.270 nan 0.000 0.433 167 L N -0.428 120.846 121.223 0.086 0.000 2.046 167 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 167 L C 2.426 179.403 176.870 0.180 0.000 1.077 167 L CA 1.287 56.192 54.840 0.108 0.000 0.747 167 L CB -0.594 41.512 42.059 0.078 0.000 0.896 167 L HN 0.276 nan 8.230 nan 0.000 0.432 168 Y N 0.326 120.655 120.300 0.048 0.000 2.163 168 Y HA -0.214 4.335 4.550 -0.002 0.000 0.288 168 Y C 2.261 178.246 175.900 0.141 0.000 1.136 168 Y CA 1.269 59.421 58.100 0.086 0.000 1.147 168 Y CB -0.165 38.311 38.460 0.027 0.000 0.987 168 Y HN -0.048 nan 8.280 nan 0.000 0.509 169 L N 0.623 121.868 121.223 0.037 0.000 2.079 169 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 169 L C 2.209 179.044 176.870 -0.057 0.000 1.081 169 L CA 2.115 56.916 54.840 -0.064 0.000 0.752 169 L CB -1.276 40.790 42.059 0.011 0.000 0.896 169 L HN 0.310 nan 8.230 nan 0.000 0.433 170 N N -0.878 117.830 118.700 0.014 0.000 2.216 170 N HA -0.233 4.506 4.740 -0.002 0.000 0.183 170 N C 1.837 177.358 175.510 0.019 0.000 1.017 170 N CA 0.777 53.836 53.050 0.014 0.000 0.861 170 N CB -0.236 38.277 38.487 0.043 0.000 0.986 170 N HN 0.256 nan 8.380 nan 0.000 0.428 171 F N 1.016 120.915 119.950 -0.085 0.000 2.161 171 F HA -0.019 4.507 4.527 -0.002 0.000 0.300 171 F C 1.637 177.356 175.800 -0.134 0.000 1.089 171 F CA 1.142 59.096 58.000 -0.077 0.000 1.282 171 F CB -0.187 38.799 39.000 -0.023 0.000 1.010 171 F HN 0.059 nan 8.300 nan 0.000 0.485 172 L N -0.171 120.910 121.223 -0.236 0.000 2.265 172 L HA -0.186 4.153 4.340 -0.002 0.000 0.215 172 L C 2.084 178.796 176.870 -0.263 0.000 1.117 172 L CA 1.403 56.055 54.840 -0.315 0.000 0.782 172 L CB -0.501 41.377 42.059 -0.302 0.000 0.914 172 L HN 0.161 nan 8.230 nan 0.000 0.441 173 K N -0.832 119.446 120.400 -0.203 0.000 2.287 173 K HA 0.133 4.452 4.320 -0.002 0.000 0.199 173 K C 0.218 176.724 176.600 -0.157 0.000 1.061 173 K CA 0.277 56.473 56.287 -0.151 0.000 0.976 173 K CB 0.482 32.924 32.500 -0.097 0.000 0.898 173 K HN 0.154 nan 8.250 nan 0.000 0.492 174 N N 2.049 120.653 118.700 -0.160 0.000 2.791 174 N HA 0.212 4.951 4.740 -0.002 0.000 0.265 174 N C -2.799 172.611 175.510 -0.167 0.000 1.580 174 N CA -1.095 51.876 53.050 -0.131 0.000 0.809 174 N CB 1.292 39.741 38.487 -0.064 0.000 1.178 174 N HN 0.023 nan 8.380 nan 0.000 0.499 178 I N 1.888 122.538 120.570 0.134 0.000 2.335 178 I HA -0.121 4.048 4.170 -0.002 0.000 0.251 178 I C 1.893 178.031 176.117 0.036 0.000 1.129 178 I CA 1.291 62.666 61.300 0.126 0.000 1.402 178 I CB -0.191 37.947 38.000 0.231 0.000 1.069 178 I HN 0.058 nan 8.210 nan 0.000 0.424 179 L N 0.086 121.326 121.223 0.028 0.000 2.046 179 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 179 L C 2.229 179.051 176.870 -0.080 0.000 1.077 179 L CA 1.393 56.193 54.840 -0.067 0.000 0.747 179 L CB -0.941 41.112 42.059 -0.011 0.000 0.896 179 L HN 0.308 nan 8.230 nan 0.000 0.432 180 N N 0.031 118.711 118.700 -0.033 0.000 2.270 180 N HA -0.082 4.657 4.740 -0.002 0.000 0.181 180 N C 1.950 177.440 175.510 -0.034 0.000 1.016 180 N CA 1.007 54.038 53.050 -0.031 0.000 0.870 180 N CB -0.065 38.414 38.487 -0.014 0.000 0.979 180 N HN 0.328 nan 8.380 nan 0.000 0.431 181 L N 0.268 121.475 121.223 -0.026 0.000 2.141 181 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 181 L C 2.172 179.016 176.870 -0.044 0.000 1.094 181 L CA 0.613 55.441 54.840 -0.020 0.000 0.763 181 L CB -0.296 41.765 42.059 0.002 0.000 0.908 181 L HN -0.044 nan 8.230 nan 0.000 0.437 182 V N -0.165 119.692 119.914 -0.095 0.000 2.307 182 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 182 V C 2.595 178.628 176.094 -0.102 0.000 1.045 182 V CA 1.581 63.792 62.300 -0.148 0.000 1.024 182 V CB -0.552 31.027 31.823 -0.407 0.000 0.651 182 V HN 0.406 nan 8.190 nan 0.000 0.449 183 R N 0.179 120.620 120.500 -0.099 0.000 2.091 183 R HA -0.181 4.158 4.340 -0.002 0.000 0.238 183 R C 1.883 178.162 176.300 -0.034 0.000 1.136 183 R CA 1.758 57.824 56.100 -0.058 0.000 0.959 183 R CB -0.477 29.794 30.300 -0.049 0.000 0.856 183 R HN 0.523 nan 8.270 nan 0.000 0.437 184 D N -0.027 120.354 120.400 -0.032 0.000 2.348 184 D HA 0.024 4.663 4.640 -0.002 0.000 0.216 184 D C 0.312 176.600 176.300 -0.021 0.000 0.970 184 D CA 0.708 54.695 54.000 -0.022 0.000 0.889 184 D CB 0.075 40.864 40.800 -0.018 0.000 0.912 184 D HN 0.198 nan 8.370 nan 0.000 0.524 188 L N 3.719 124.964 121.223 0.037 0.000 2.322 188 L HA 0.794 5.133 4.340 -0.002 0.000 0.252 188 L C 1.126 178.024 176.870 0.047 0.000 1.055 188 L CA -0.651 54.224 54.840 0.059 0.000 0.849 188 L CB 1.964 44.042 42.059 0.032 0.000 1.446 188 L HN 0.790 nan 8.230 nan 0.000 0.416 189 G N 0.611 109.442 108.800 0.052 0.000 2.153 189 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.252 189 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.252 189 G C -0.260 174.676 174.900 0.059 0.000 0.994 189 G CA 0.349 45.476 45.100 0.044 0.000 0.698 189 G HN 0.699 nan 8.290 nan 0.000 0.521 190 V N -3.684 116.286 119.914 0.094 0.000 3.046 190 V HA 0.851 4.970 4.120 -0.002 0.000 0.316 190 V C 0.500 176.690 176.094 0.159 0.000 1.104 190 V CA -1.534 60.835 62.300 0.116 0.000 1.006 190 V CB 1.804 33.695 31.823 0.114 0.000 1.058 190 V HN 0.421 nan 8.190 nan 0.000 0.440 191 R N 1.189 121.776 120.500 0.145 0.000 2.340 191 R HA 0.689 5.028 4.340 -0.002 0.000 0.300 191 R C -0.581 175.826 176.300 0.178 0.000 1.069 191 R CA -0.030 56.151 56.100 0.134 0.000 0.984 191 R CB 1.294 31.648 30.300 0.090 0.000 1.003 191 R HN 1.069 nan 8.270 nan 0.000 0.459 192 V N 0.368 120.354 119.914 0.121 0.000 3.102 192 V HA 0.653 4.772 4.120 -0.002 0.000 0.312 192 V C -1.275 174.803 176.094 -0.028 0.000 1.135 192 V CA -1.092 61.235 62.300 0.045 0.000 1.022 192 V CB 2.040 33.862 31.823 -0.003 0.000 1.056 192 V HN 0.773 nan 8.190 nan 0.000 0.436 193 K N 2.076 122.417 120.400 -0.099 0.000 2.426 193 K HA 0.678 4.997 4.320 -0.002 0.000 0.254 193 K C -1.502 174.954 176.600 -0.240 0.000 0.936 193 K CA -0.731 55.463 56.287 -0.155 0.000 0.801 193 K CB 1.693 34.136 32.500 -0.096 0.000 1.139 193 K HN 0.749 nan 8.250 nan 0.000 0.424 194 I N 6.408 126.703 120.570 -0.458 0.000 2.330 194 I HA 0.252 4.421 4.170 -0.002 0.000 0.289 194 I C 0.188 176.071 176.117 -0.389 0.000 1.001 194 I CA -0.567 60.445 61.300 -0.480 0.000 1.193 194 I CB 0.796 38.291 38.000 -0.843 0.000 1.345 194 I HN 0.660 nan 8.210 nan 0.000 0.461 195 L N 4.774 125.877 121.223 -0.200 0.000 2.488 195 L HA 0.858 5.197 4.340 -0.002 0.000 0.249 195 L C 0.855 177.675 176.870 -0.083 0.000 1.151 195 L CA -0.230 54.536 54.840 -0.123 0.000 0.806 195 L CB 1.107 43.117 42.059 -0.082 0.000 1.261 195 L HN 0.827 nan 8.230 nan 0.000 0.484 196 G N -0.267 108.505 108.800 -0.045 0.000 2.408 196 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.682 196 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.682 196 G C -1.225 173.678 174.900 0.005 0.000 1.303 196 G CA -0.918 44.170 45.100 -0.021 0.000 0.966 196 G HN 0.515 nan 8.290 nan 0.000 0.560 197 D N 1.305 121.713 120.400 0.013 0.000 2.383 197 D HA 0.431 5.070 4.640 -0.002 0.000 0.275 197 D C 1.344 177.674 176.300 0.049 0.000 1.344 197 D CA 2.352 56.366 54.000 0.024 0.000 0.984 197 D CB 0.010 40.821 40.800 0.018 0.000 1.104 197 D HN 1.981 nan 8.370 nan 0.000 0.524 198 G N 2.488 111.323 108.800 0.059 0.000 2.167 198 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.194 198 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.194 198 G C 0.493 175.495 174.900 0.170 0.000 1.027 198 G CA 0.165 45.324 45.100 0.098 0.000 0.717 198 G HN 0.647 nan 8.290 nan 0.000 0.501 199 S N -0.489 115.269 115.700 0.097 0.000 2.563 199 S HA 0.678 5.147 4.470 -0.002 0.000 0.269 199 S C 0.151 174.845 174.600 0.157 0.000 1.364 199 S CA 0.767 58.988 58.200 0.034 0.000 1.010 199 S CB 0.942 64.117 63.200 -0.040 0.000 0.877 199 S HN 1.859 nan 8.310 nan 0.000 0.549 200 F N -2.531 117.424 119.950 0.007 0.000 2.741 200 F HA 0.797 5.323 4.527 -0.002 0.000 0.313 200 F C -1.081 174.724 175.800 0.009 0.000 1.153 200 F CA -1.204 56.800 58.000 0.007 0.000 0.931 200 F CB 0.978 39.980 39.000 0.004 0.000 1.335 200 F HN 0.604 nan 8.300 nan 0.000 0.460 201 E N 0.119 120.470 120.200 0.252 0.000 2.336 201 E HA 0.793 5.142 4.350 -0.002 0.000 0.267 201 E C -0.569 176.170 176.600 0.231 0.000 0.906 201 E CA -1.310 55.175 56.400 0.142 0.000 0.781 201 E CB 2.575 32.322 29.700 0.077 0.000 1.261 201 E HN 1.133 nan 8.360 nan 0.000 0.436 202 G N 0.497 109.393 108.800 0.160 0.000 2.320 202 G HA2 0.298 4.257 3.960 -0.002 0.000 0.296 202 G HA3 0.298 4.257 3.960 -0.002 0.000 0.296 202 G C -1.516 173.449 174.900 0.109 0.000 1.306 202 G CA -0.982 44.203 45.100 0.141 0.000 0.836 202 G HN 0.376 nan 8.290 nan 0.000 0.517 203 I N 1.412 122.034 120.570 0.087 0.000 2.342 203 I HA 0.478 4.647 4.170 -0.002 0.000 0.291 203 I C 0.950 177.110 176.117 0.071 0.000 1.010 203 I CA -0.583 60.764 61.300 0.079 0.000 1.308 203 I CB 1.717 39.751 38.000 0.057 0.000 1.400 203 I HN 0.638 nan 8.210 nan 0.000 0.488 204 A N 6.602 129.474 122.820 0.086 0.000 2.410 204 A HA 0.193 4.512 4.320 -0.002 0.000 0.292 204 A C 0.979 178.584 177.584 0.035 0.000 1.232 204 A CA -0.303 51.767 52.037 0.055 0.000 0.893 204 A CB -0.033 19.034 19.000 0.113 0.000 1.131 204 A HN 0.776 nan 8.150 nan 0.000 0.530 205 E N 1.113 121.314 120.200 0.003 0.000 2.102 205 E HA 0.043 4.392 4.350 -0.002 0.000 0.190 205 E C 0.030 176.622 176.600 -0.013 0.000 0.971 205 E CA 0.929 57.330 56.400 0.000 0.000 0.821 205 E CB 0.225 29.923 29.700 -0.004 0.000 0.777 205 E HN 0.840 nan 8.360 nan 0.000 0.460 206 D N -1.355 119.020 120.400 -0.041 0.000 2.809 206 D HA 0.211 4.850 4.640 -0.002 0.000 0.336 206 D C -1.485 174.761 176.300 -0.089 0.000 1.367 206 D CA -0.594 53.379 54.000 -0.046 0.000 0.815 206 D CB 0.673 41.459 40.800 -0.024 0.000 1.381 206 D HN -0.038 nan 8.370 nan 0.000 0.471 207 I N -0.779 119.753 120.570 -0.063 0.000 2.603 207 I HA 0.676 4.845 4.170 -0.002 0.000 0.300 207 I C -0.135 175.995 176.117 0.022 0.000 1.017 207 I CA -0.861 60.412 61.300 -0.045 0.000 1.098 207 I CB 1.737 39.731 38.000 -0.010 0.000 1.279 207 I HN 0.280 nan 8.210 nan 0.000 0.437 208 D N 3.099 123.546 120.400 0.078 0.000 2.469 208 D HA 0.037 4.676 4.640 -0.002 0.000 0.278 208 D C 0.734 177.133 176.300 0.165 0.000 1.231 208 D CA -0.182 53.889 54.000 0.119 0.000 1.075 208 D CB 0.207 41.094 40.800 0.145 0.000 1.121 208 D HN 0.727 nan 8.370 nan 0.000 0.571 209 D N -1.039 119.474 120.400 0.189 0.000 2.350 209 D HA -0.164 4.475 4.640 -0.002 0.000 0.216 209 D C 1.057 177.391 176.300 0.057 0.000 0.968 209 D CA 0.615 54.679 54.000 0.107 0.000 0.894 209 D CB -0.396 40.437 40.800 0.055 0.000 0.909 209 D HN 0.290 nan 8.370 nan 0.000 0.520 210 F N -0.012 120.020 119.950 0.137 0.000 2.695 210 F HA 0.366 4.892 4.527 -0.002 0.000 0.303 210 F C 2.008 177.975 175.800 0.278 0.000 1.091 210 F CA 0.209 58.316 58.000 0.178 0.000 1.300 210 F CB 0.778 39.864 39.000 0.145 0.000 1.071 210 F HN 0.159 nan 8.300 nan 0.000 0.578 211 G N 0.948 110.019 108.800 0.451 0.000 2.141 211 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.242 211 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.242 211 G C 0.457 175.751 174.900 0.658 0.000 0.982 211 G CA -0.474 44.989 45.100 0.605 0.000 0.662 211 G HN 0.305 nan 8.290 nan 0.000 0.527 212 R N -0.611 120.145 120.500 0.428 0.000 2.490 212 R HA 0.502 4.841 4.340 -0.002 0.000 0.280 212 R C 0.265 176.540 176.300 -0.042 0.000 1.077 212 R CA -0.717 55.563 56.100 0.300 0.000 1.065 212 R CB 0.874 31.288 30.300 0.190 0.000 1.003 212 R HN 0.196 nan 8.270 nan 0.000 0.470 213 L N 4.099 125.007 121.223 -0.526 0.000 2.319 213 L HA 0.202 4.541 4.340 -0.002 0.000 0.280 213 L C -0.602 176.060 176.870 -0.346 0.000 1.099 213 L CA 0.147 54.485 54.840 -0.838 0.000 0.828 213 L CB 0.643 41.703 42.059 -1.664 0.000 1.150 213 L HN 0.424 nan 8.230 nan 0.000 0.442 214 I N 7.213 127.654 120.570 -0.214 0.000 2.304 214 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 214 I C 0.075 176.154 176.117 -0.064 0.000 1.018 214 I CA -0.121 61.121 61.300 -0.097 0.000 1.260 214 I CB 0.607 38.574 38.000 -0.056 0.000 1.390 214 I HN 0.518 nan 8.210 nan 0.000 0.475 215 I N 6.341 126.901 120.570 -0.016 0.000 2.433 215 I HA 0.414 4.583 4.170 -0.002 0.000 0.292 215 I C 0.356 176.488 176.117 0.026 0.000 1.001 215 I CA -0.799 60.528 61.300 0.045 0.000 1.119 215 I CB 2.054 40.167 38.000 0.188 0.000 1.289 215 I HN 0.470 nan 8.210 nan 0.000 0.438 216 R N 6.186 126.705 120.500 0.032 0.000 2.215 216 R HA 0.514 4.853 4.340 -0.002 0.000 0.336 216 R C -1.269 175.050 176.300 0.032 0.000 0.996 216 R CA -0.734 55.374 56.100 0.013 0.000 0.847 216 R CB 0.777 31.084 30.300 0.012 0.000 1.127 216 R HN 0.462 nan 8.270 nan 0.000 0.465 217 L N 3.190 124.417 121.223 0.006 0.000 2.453 217 L HA 0.100 4.439 4.340 -0.002 0.000 0.261 217 L C 1.291 178.172 176.870 0.018 0.000 1.179 217 L CA 0.298 55.153 54.840 0.025 0.000 0.813 217 L CB 0.860 42.904 42.059 -0.025 0.000 1.110 217 L HN 0.640 nan 8.230 nan 0.000 0.466 218 D N -0.429 119.989 120.400 0.031 0.000 2.221 218 D HA -0.167 4.472 4.640 -0.002 0.000 0.204 218 D C 1.983 178.289 176.300 0.009 0.000 0.982 218 D CA 1.621 55.635 54.000 0.022 0.000 0.857 218 D CB 0.012 40.828 40.800 0.028 0.000 0.934 218 D HN 0.692 nan 8.370 nan 0.000 0.475 219 S N -1.062 114.639 115.700 0.001 0.000 2.481 219 S HA 0.100 4.569 4.470 -0.002 0.000 0.231 219 S C 1.843 176.435 174.600 -0.013 0.000 0.996 219 S CA 1.167 59.363 58.200 -0.008 0.000 0.942 219 S CB 0.225 63.414 63.200 -0.017 0.000 0.768 219 S HN 0.359 nan 8.310 nan 0.000 0.520 220 G N 0.801 109.592 108.800 -0.014 0.000 2.218 220 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 220 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 220 G C -0.147 174.735 174.900 -0.030 0.000 0.994 220 G CA 0.079 45.170 45.100 -0.016 0.000 0.637 220 G HN 0.769 nan 8.290 nan 0.000 0.505 221 E N 0.709 120.882 120.200 -0.045 0.000 2.392 221 E HA 0.415 4.764 4.350 -0.002 0.000 0.264 221 E C -0.203 176.348 176.600 -0.082 0.000 1.024 221 E CA -0.235 56.123 56.400 -0.070 0.000 0.903 221 E CB 0.817 30.458 29.700 -0.099 0.000 0.963 221 E HN 0.162 nan 8.360 nan 0.000 0.432 222 V N 5.359 125.225 119.914 -0.080 0.000 2.384 222 V HA 0.306 4.425 4.120 -0.002 0.000 0.287 222 V C -0.110 175.918 176.094 -0.109 0.000 1.020 222 V CA -0.576 61.678 62.300 -0.077 0.000 0.850 222 V CB 1.460 33.255 31.823 -0.047 0.000 0.987 222 V HN 0.648 nan 8.190 nan 0.000 0.436 223 K N 3.861 124.182 120.400 -0.133 0.000 2.203 223 K HA 0.628 4.947 4.320 -0.002 0.000 0.251 223 K C -0.872 175.695 176.600 -0.056 0.000 0.944 223 K CA -0.906 55.289 56.287 -0.153 0.000 0.829 223 K CB 2.396 34.677 32.500 -0.366 0.000 1.125 223 K HN 0.522 nan 8.250 nan 0.000 0.430 224 K N 1.936 122.318 120.400 -0.031 0.000 2.339 224 K HA 0.338 4.657 4.320 -0.002 0.000 0.264 224 K C -0.872 175.757 176.600 0.048 0.000 0.986 224 K CA -0.713 55.571 56.287 -0.005 0.000 0.866 224 K CB 1.783 34.276 32.500 -0.011 0.000 1.103 224 K HN 0.187 nan 8.250 nan 0.000 0.441 225 V N 4.932 124.874 119.914 0.046 0.000 2.427 225 V HA 0.381 4.500 4.120 -0.002 0.000 0.286 225 V C 0.059 176.342 176.094 0.315 0.000 1.034 225 V CA -0.818 61.575 62.300 0.154 0.000 0.893 225 V CB 1.233 33.134 31.823 0.129 0.000 0.982 225 V HN 0.652 nan 8.190 nan 0.000 0.452 226 I N 4.413 125.199 120.570 0.361 0.000 2.321 226 I HA 0.229 4.398 4.170 -0.002 0.000 0.291 226 I C 0.871 177.280 176.117 0.487 0.000 0.998 226 I CA -0.481 61.070 61.300 0.418 0.000 1.227 226 I CB 1.077 39.212 38.000 0.226 0.000 1.368 226 I HN 0.646 nan 8.210 nan 0.000 0.466 227 Y N 6.789 127.321 120.300 0.385 0.000 2.014 227 Y HA -0.286 4.263 4.550 -0.002 0.000 0.272 227 Y C 1.945 177.867 175.900 0.036 0.000 1.164 227 Y CA 1.859 60.000 58.100 0.069 0.000 1.114 227 Y CB -0.648 37.526 38.460 -0.477 0.000 0.961 227 Y HN 0.824 nan 8.280 nan 0.000 0.489 228 G N -0.174 108.621 108.800 -0.009 0.000 2.690 228 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.334 228 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.334 228 G C 0.630 175.356 174.900 -0.290 0.000 1.250 228 G CA 0.851 45.889 45.100 -0.104 0.000 0.994 228 G HN 0.467 nan 8.290 nan 0.000 0.549 229 D N 1.174 121.431 120.400 -0.239 0.000 2.424 229 D HA 0.282 4.921 4.640 -0.002 0.000 0.220 229 D C 1.322 177.446 176.300 -0.293 0.000 1.150 229 D CA 0.569 54.414 54.000 -0.257 0.000 0.831 229 D CB 0.333 41.051 40.800 -0.136 0.000 0.981 229 D HN 0.691 nan 8.370 nan 0.000 0.500 230 V N -1.072 118.619 119.914 -0.372 0.000 3.051 230 V HA 0.385 4.504 4.120 -0.002 0.000 0.306 230 V C 0.391 176.316 176.094 -0.281 0.000 1.083 230 V CA -0.553 61.599 62.300 -0.246 0.000 1.104 230 V CB 1.678 33.448 31.823 -0.088 0.000 1.027 230 V HN -0.027 nan 8.190 nan 0.000 0.483 231 S N 3.361 118.990 115.700 -0.117 0.000 2.449 231 S HA 0.664 5.133 4.470 -0.002 0.000 0.310 231 S C -0.920 173.679 174.600 -0.002 0.000 1.096 231 S CA -0.737 57.435 58.200 -0.048 0.000 1.095 231 S CB 0.729 63.897 63.200 -0.054 0.000 1.007 231 S HN 1.031 nan 8.310 nan 0.000 0.474 232 L N 4.713 125.981 121.223 0.075 0.000 2.346 232 L HA 0.876 5.215 4.340 -0.002 0.000 0.276 232 L C -0.741 176.042 176.870 -0.145 0.000 1.006 232 L CA -0.615 54.222 54.840 -0.005 0.000 0.817 232 L CB 1.497 43.635 42.059 0.132 0.000 1.272 232 L HN 0.753 nan 8.230 nan 0.000 0.421 233 R N 3.375 123.730 120.500 -0.241 0.000 2.698 233 R HA 0.504 4.843 4.340 -0.002 0.000 0.275 233 R C -1.963 174.147 176.300 -0.317 0.000 1.001 233 R CA -0.490 55.452 56.100 -0.263 0.000 0.896 233 R CB 1.200 31.444 30.300 -0.094 0.000 1.218 233 R HN 0.408 nan 8.270 nan 0.000 0.462 234 F N 4.680 124.658 119.950 0.048 0.000 2.413 234 F HA 0.375 4.901 4.527 -0.002 0.000 0.359 234 F C 0.226 176.002 175.800 -0.041 0.000 1.122 234 F CA -0.344 57.664 58.000 0.012 0.000 1.160 234 F CB 0.405 39.405 39.000 0.000 0.000 1.146 234 F HN 0.238 nan 8.300 nan 0.000 0.514 235 L N 0.000 121.307 121.223 0.140 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 235 L CA 0.000 54.876 54.840 0.060 0.000 0.813 235 L CB 0.000 42.084 42.059 0.042 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502