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 2dxu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGALN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKXXXXXSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 L N 1.527 122.747 121.223 -0.006 0.000 2.341 2 L HA 0.441 4.780 4.340 -0.002 0.000 0.214 2 L C 1.434 178.322 176.870 0.029 0.000 1.115 2 L CA 0.990 55.836 54.840 0.010 0.000 0.820 2 L CB -0.416 41.660 42.059 0.028 0.000 0.944 2 L HN 0.862 nan 8.230 nan 0.000 0.452 3 G N 1.434 110.249 108.800 0.025 0.000 2.305 3 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.287 3 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.287 3 G C 0.191 175.113 174.900 0.037 0.000 1.036 3 G CA -0.092 45.024 45.100 0.026 0.000 0.887 3 G HN 0.234 nan 8.290 nan 0.000 0.505 4 L N -0.910 120.343 121.223 0.050 0.000 2.456 4 L HA 0.265 4.604 4.340 -0.002 0.000 0.272 4 L C 1.426 178.317 176.870 0.035 0.000 1.189 4 L CA 0.240 55.112 54.840 0.053 0.000 0.846 4 L CB 0.658 42.762 42.059 0.075 0.000 1.111 4 L HN 0.144 nan 8.230 nan 0.000 0.475 5 K N 1.025 121.441 120.400 0.026 0.000 2.478 5 K HA 0.140 4.459 4.320 -0.002 0.000 0.205 5 K C 0.265 176.877 176.600 0.019 0.000 1.033 5 K CA -0.148 56.152 56.287 0.021 0.000 1.091 5 K CB 0.507 33.017 32.500 0.017 0.000 0.844 5 K HN 0.747 nan 8.250 nan 0.000 0.507 6 T N -1.895 112.671 114.554 0.019 0.000 2.860 6 T HA 0.129 4.477 4.350 -0.002 0.000 0.299 6 T C 1.289 176.006 174.700 0.029 0.000 1.045 6 T CA -0.414 61.698 62.100 0.019 0.000 1.071 6 T CB 1.620 70.493 68.868 0.007 0.000 0.985 6 T HN -0.149 nan 8.240 nan 0.000 0.537 7 S N 0.404 116.127 115.700 0.038 0.000 2.371 7 S HA 0.172 4.641 4.470 -0.002 0.000 0.221 7 S C 1.623 176.258 174.600 0.058 0.000 1.036 7 S CA 0.325 58.552 58.200 0.045 0.000 0.965 7 S CB -0.302 62.926 63.200 0.047 0.000 0.845 7 S HN 0.703 nan 8.310 nan 0.000 0.475 8 I N -0.030 120.586 120.570 0.077 0.000 3.650 8 I HA 0.261 4.429 4.170 -0.002 0.000 0.261 8 I C -0.193 175.952 176.117 0.046 0.000 1.154 8 I CA 0.068 61.421 61.300 0.088 0.000 1.418 8 I CB 0.202 38.309 38.000 0.178 0.000 1.539 8 I HN 0.037 nan 8.210 nan 0.000 0.449 9 I N 2.699 123.286 120.570 0.028 0.000 2.494 9 I HA 0.132 4.301 4.170 -0.002 0.000 0.289 9 I C 1.009 177.114 176.117 -0.019 0.000 1.106 9 I CA 0.732 62.012 61.300 -0.033 0.000 1.369 9 I CB 0.166 38.118 38.000 -0.080 0.000 1.410 9 I HN 0.580 nan 8.210 nan 0.000 0.523 10 G N 5.225 114.027 108.800 0.004 0.000 2.184 10 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.206 10 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.206 10 G C 1.118 176.053 174.900 0.057 0.000 0.995 10 G CA -0.281 44.845 45.100 0.043 0.000 0.651 10 G HN 0.623 nan 8.290 nan 0.000 0.511 11 R N -0.292 120.233 120.500 0.042 0.000 2.127 11 R HA 0.004 4.343 4.340 -0.002 0.000 0.238 11 R C 1.120 177.450 176.300 0.049 0.000 1.134 11 R CA 1.247 57.373 56.100 0.043 0.000 0.975 11 R CB -0.017 30.305 30.300 0.037 0.000 0.865 11 R HN 0.397 nan 8.270 nan 0.000 0.447 12 R N -0.303 120.230 120.500 0.055 0.000 2.673 12 R HA 0.454 4.793 4.340 -0.002 0.000 0.281 12 R C -1.500 174.853 176.300 0.089 0.000 0.991 12 R CA -0.644 55.494 56.100 0.062 0.000 0.896 12 R CB 2.968 33.298 30.300 0.050 0.000 1.201 12 R HN -0.168 nan 8.270 nan 0.000 0.457 13 V N 4.052 124.024 119.914 0.096 0.000 2.623 13 V HA 0.472 4.591 4.120 -0.002 0.000 0.304 13 V C -0.471 175.677 176.094 0.090 0.000 1.054 13 V CA -0.671 61.705 62.300 0.128 0.000 0.882 13 V CB 2.147 34.065 31.823 0.158 0.000 1.002 13 V HN 0.615 nan 8.190 nan 0.000 0.424 14 I N 5.210 125.847 120.570 0.113 0.000 2.354 14 I HA 0.395 4.564 4.170 -0.002 0.000 0.286 14 I C -0.942 175.215 176.117 0.067 0.000 1.007 14 I CA -0.647 60.673 61.300 0.032 0.000 1.167 14 I CB 1.156 39.192 38.000 0.060 0.000 1.320 14 I HN 0.694 nan 8.210 nan 0.000 0.458 15 Y N 7.846 128.046 120.300 -0.167 0.000 2.361 15 Y HA 0.639 5.188 4.550 -0.000 0.000 0.332 15 Y C -1.583 174.175 175.900 -0.237 0.000 1.101 15 Y CA -0.715 57.328 58.100 -0.096 0.000 1.137 15 Y CB 1.022 39.401 38.460 -0.136 0.000 1.207 15 Y HN 0.301 nan 8.280 nan 0.000 0.463 16 F N 4.047 123.393 119.950 -1.007 0.000 2.540 16 F HA 0.361 4.887 4.527 -0.001 0.000 0.317 16 F C 0.926 176.111 175.800 -1.025 0.000 1.104 16 F CA -0.791 56.695 58.000 -0.858 0.000 0.913 16 F CB 2.312 41.028 39.000 -0.473 0.000 1.170 16 F HN 0.590 nan 8.300 nan 0.000 0.450 17 Q N 0.641 120.130 119.800 -0.517 0.000 2.119 17 Q HA -0.071 4.268 4.340 -0.002 0.000 0.201 17 Q C 0.072 176.027 176.000 -0.075 0.000 0.972 17 Q CA 1.302 56.975 55.803 -0.216 0.000 0.847 17 Q CB 0.459 29.169 28.738 -0.046 0.000 0.903 17 Q HN 0.676 nan 8.270 nan 0.000 0.433 18 E N -0.429 119.745 120.200 -0.043 0.000 2.352 18 E HA 0.569 4.917 4.350 -0.002 0.000 0.280 18 E C -1.860 174.709 176.600 -0.052 0.000 0.930 18 E CA -0.370 56.015 56.400 -0.025 0.000 0.765 18 E CB 1.787 31.482 29.700 -0.010 0.000 1.219 18 E HN 0.065 nan 8.360 nan 0.000 0.434 19 I N 1.790 122.282 120.570 -0.129 0.000 3.093 19 I HA 0.237 4.406 4.170 -0.002 0.000 0.308 19 I C 1.053 177.072 176.117 -0.165 0.000 1.303 19 I CA -0.320 60.833 61.300 -0.246 0.000 0.975 19 I CB 2.240 39.877 38.000 -0.605 0.000 1.286 19 I HN 0.831 nan 8.210 nan 0.000 0.459 20 T N 0.609 115.082 114.554 -0.136 0.000 2.698 20 T HA 0.031 4.380 4.350 -0.002 0.000 0.260 20 T C 0.654 175.299 174.700 -0.091 0.000 1.044 20 T CA 0.931 62.985 62.100 -0.076 0.000 1.149 20 T CB -0.182 68.670 68.868 -0.027 0.000 0.864 20 T HN 0.512 nan 8.240 nan 0.000 0.419 21 S N 0.158 115.793 115.700 -0.109 0.000 2.592 21 S HA 0.421 4.889 4.470 -0.002 0.000 0.275 21 S C 0.824 175.342 174.600 -0.136 0.000 1.169 21 S CA 0.002 58.125 58.200 -0.128 0.000 0.958 21 S CB 1.468 64.625 63.200 -0.072 0.000 1.095 21 S HN 0.531 nan 8.310 nan 0.000 0.471 22 T N 2.805 117.262 114.554 -0.161 0.000 2.867 22 T HA -0.072 4.277 4.350 -0.002 0.000 0.268 22 T C 1.417 176.102 174.700 -0.025 0.000 1.057 22 T CA 1.573 63.601 62.100 -0.120 0.000 1.136 22 T CB -0.580 68.244 68.868 -0.074 0.000 0.874 22 T HN 0.526 nan 8.240 nan 0.000 0.466 23 N N 1.208 119.861 118.700 -0.078 0.000 2.142 23 N HA -0.039 4.700 4.740 -0.002 0.000 0.186 23 N C 2.067 177.595 175.510 0.029 0.000 1.023 23 N CA 1.102 54.127 53.050 -0.042 0.000 0.852 23 N CB -0.213 38.210 38.487 -0.106 0.000 0.998 23 N HN 0.402 nan 8.380 nan 0.000 0.424 24 E N -0.159 120.078 120.200 0.063 0.000 2.077 24 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 24 E C 1.767 178.401 176.600 0.055 0.000 0.989 24 E CA 0.572 57.020 56.400 0.080 0.000 0.800 24 E CB -0.479 29.284 29.700 0.105 0.000 0.746 24 E HN 0.400 nan 8.360 nan 0.000 0.452 25 F N 1.532 121.438 119.950 -0.074 0.000 2.134 25 F HA -0.144 4.382 4.527 -0.002 0.000 0.299 25 F C 2.252 178.039 175.800 -0.023 0.000 1.097 25 F CA 1.496 59.456 58.000 -0.066 0.000 1.264 25 F CB -0.201 38.701 39.000 -0.163 0.000 1.001 25 F HN -0.014 nan 8.300 nan 0.000 0.479 26 A N 0.099 122.977 122.820 0.096 0.000 1.972 26 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 26 A C 2.203 179.742 177.584 -0.075 0.000 1.169 26 A CA 1.756 53.804 52.037 0.018 0.000 0.635 26 A CB -0.591 18.441 19.000 0.053 0.000 0.810 26 A HN 0.469 nan 8.150 nan 0.000 0.446 27 K N -0.707 119.658 120.400 -0.058 0.000 2.103 27 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 27 K C 1.843 178.395 176.600 -0.080 0.000 1.052 27 K CA 1.610 57.864 56.287 -0.055 0.000 0.945 27 K CB -0.172 32.313 32.500 -0.024 0.000 0.722 27 K HN 0.669 nan 8.250 nan 0.000 0.443 28 T N -2.071 112.407 114.554 -0.127 0.000 3.086 28 T HA 0.152 4.500 4.350 -0.002 0.000 0.250 28 T C 0.511 175.093 174.700 -0.196 0.000 1.074 28 T CA -0.465 61.555 62.100 -0.133 0.000 0.988 28 T CB 0.292 69.093 68.868 -0.111 0.000 0.988 28 T HN -0.185 nan 8.240 nan 0.000 0.530 29 S N 0.899 116.419 115.700 -0.300 0.000 2.503 29 S HA 0.499 4.968 4.470 -0.002 0.000 0.301 29 S C -1.311 173.213 174.600 -0.127 0.000 1.087 29 S CA -0.833 57.181 58.200 -0.310 0.000 1.042 29 S CB 1.046 63.803 63.200 -0.738 0.000 1.043 29 S HN 0.408 nan 8.310 nan 0.000 0.489 30 Y N 3.627 123.860 120.300 -0.111 0.000 2.480 30 Y HA 0.534 5.083 4.550 -0.002 0.000 0.341 30 Y C -0.989 174.897 175.900 -0.023 0.000 1.031 30 Y CA -0.207 57.862 58.100 -0.052 0.000 1.295 30 Y CB -0.132 38.310 38.460 -0.029 0.000 1.162 30 Y HN 0.487 nan 8.280 nan 0.000 0.523 31 L N 6.251 127.059 121.223 -0.691 0.000 2.445 31 L HA 0.380 4.718 4.340 -0.002 0.000 0.262 31 L C -0.606 175.940 176.870 -0.540 0.000 0.974 31 L CA -1.249 53.313 54.840 -0.462 0.000 0.822 31 L CB 2.365 44.324 42.059 -0.168 0.000 1.339 31 L HN 0.625 nan 8.230 nan 0.000 0.409 32 E N 1.181 121.179 120.200 -0.337 0.000 2.392 32 E HA 0.135 4.484 4.350 -0.002 0.000 0.259 32 E C -0.363 176.168 176.600 -0.114 0.000 1.108 32 E CA -0.715 55.563 56.400 -0.202 0.000 0.916 32 E CB 1.167 30.824 29.700 -0.071 0.000 0.989 32 E HN 0.556 nan 8.360 nan 0.000 0.432 33 E N 0.633 120.796 120.200 -0.062 0.000 2.452 33 E HA 0.023 4.372 4.350 -0.002 0.000 0.261 33 E C 0.581 177.168 176.600 -0.022 0.000 0.987 33 E CA 1.071 57.453 56.400 -0.030 0.000 0.926 33 E CB -0.025 29.694 29.700 0.032 0.000 0.934 33 E HN 0.838 nan 8.360 nan 0.000 0.452 34 G N 3.262 112.029 108.800 -0.056 0.000 2.217 34 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.246 34 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.246 34 G C 0.338 175.223 174.900 -0.026 0.000 0.990 34 G CA 0.232 45.303 45.100 -0.048 0.000 0.627 34 G HN 0.633 nan 8.290 nan 0.000 0.522 35 T N 1.370 115.913 114.554 -0.018 0.000 2.888 35 T HA 0.445 4.794 4.350 -0.002 0.000 0.301 35 T C 0.421 175.146 174.700 0.042 0.000 1.001 35 T CA 0.290 62.404 62.100 0.023 0.000 1.147 35 T CB 2.077 70.959 68.868 0.023 0.000 0.931 35 T HN 0.506 nan 8.240 nan 0.000 0.541 36 V N 5.394 125.362 119.914 0.091 0.000 2.398 36 V HA 0.386 4.505 4.120 -0.002 0.000 0.286 36 V C -0.061 176.141 176.094 0.180 0.000 1.026 36 V CA -0.915 61.461 62.300 0.128 0.000 0.868 36 V CB 1.417 33.353 31.823 0.190 0.000 0.982 36 V HN 0.694 nan 8.190 nan 0.000 0.443 37 I N 5.582 126.257 120.570 0.175 0.000 2.339 37 I HA 0.531 4.700 4.170 -0.002 0.000 0.290 37 I C -0.182 176.039 176.117 0.174 0.000 0.994 37 I CA -0.316 61.108 61.300 0.206 0.000 1.191 37 I CB 1.432 39.550 38.000 0.198 0.000 1.343 37 I HN 0.383 nan 8.210 nan 0.000 0.458 38 V N 5.982 126.023 119.914 0.212 0.000 2.841 38 V HA 0.936 5.055 4.120 -0.002 0.000 0.310 38 V C -0.956 175.241 176.094 0.171 0.000 1.090 38 V CA -0.301 62.111 62.300 0.188 0.000 0.930 38 V CB 2.111 34.051 31.823 0.195 0.000 1.014 38 V HN 0.904 nan 8.190 nan 0.000 0.425 39 A N 3.614 126.519 122.820 0.141 0.000 2.515 39 A HA 0.653 4.971 4.320 -0.002 0.000 0.298 39 A C 0.139 177.843 177.584 0.200 0.000 1.059 39 A CA -0.402 51.686 52.037 0.084 0.000 0.698 39 A CB 1.626 20.619 19.000 -0.011 0.000 1.289 39 A HN 0.789 nan 8.150 nan 0.000 0.404 40 D N 0.516 121.005 120.400 0.147 0.000 2.144 40 D HA -0.023 4.616 4.640 -0.002 0.000 0.200 40 D C 0.484 176.989 176.300 0.341 0.000 0.978 40 D CA 1.591 55.715 54.000 0.208 0.000 0.833 40 D CB 0.367 41.270 40.800 0.172 0.000 0.961 40 D HN 0.545 nan 8.370 nan 0.000 0.470 41 K N 0.074 120.631 120.400 0.262 0.000 2.527 41 K HA 0.244 4.563 4.320 -0.002 0.000 0.260 41 K C -1.508 175.107 176.600 0.026 0.000 0.937 41 K CA -0.481 55.923 56.287 0.195 0.000 0.826 41 K CB 1.955 34.518 32.500 0.105 0.000 1.359 41 K HN -0.206 nan 8.250 nan 0.000 0.434 42 Q N 1.397 121.120 119.800 -0.129 0.000 2.353 42 Q HA 0.219 4.558 4.340 -0.002 0.000 0.268 42 Q C 0.405 176.319 176.000 -0.143 0.000 1.045 42 Q CA -0.564 55.144 55.803 -0.159 0.000 0.811 42 Q CB 2.207 30.808 28.738 -0.228 0.000 1.305 42 Q HN 0.865 nan 8.270 nan 0.000 0.447 43 T N -1.446 113.050 114.554 -0.098 0.000 3.051 43 T HA 0.162 4.511 4.350 -0.002 0.000 0.255 43 T C 0.953 175.616 174.700 -0.062 0.000 1.085 43 T CA 0.396 62.452 62.100 -0.073 0.000 1.109 43 T CB 0.307 69.146 68.868 -0.048 0.000 0.921 43 T HN 0.430 nan 8.240 nan 0.000 0.488 44 M N 2.122 121.689 119.600 -0.055 0.000 3.404 44 M HA 0.383 4.861 4.480 -0.002 0.000 0.398 44 M C 0.530 176.836 176.300 0.011 0.000 1.599 44 M CA -0.603 54.691 55.300 -0.009 0.000 0.696 44 M CB 0.749 33.359 32.600 0.017 0.000 1.427 44 M HN 0.309 nan 8.290 nan 0.000 0.502 45 G N 1.408 110.173 108.800 -0.059 0.000 2.491 45 G HA2 0.342 4.300 3.960 -0.002 0.000 0.242 45 G HA3 0.342 4.300 3.960 -0.002 0.000 0.242 45 G C -0.325 174.591 174.900 0.026 0.000 1.266 45 G CA 0.041 45.083 45.100 -0.096 0.000 0.844 45 G HN 0.695 nan 8.290 nan 0.000 0.571 46 H N -0.418 118.668 119.070 0.026 0.000 2.980 46 H HA 0.704 5.259 4.556 -0.002 0.000 0.367 46 H C 0.176 175.514 175.328 0.017 0.000 1.206 46 H CA -0.588 55.485 56.048 0.042 0.000 1.126 46 H CB 1.367 31.127 29.762 -0.004 0.000 1.838 46 H HN 0.677 nan 8.280 nan 0.000 0.552 47 G N 0.205 109.140 108.800 0.224 0.000 2.849 47 G HA2 0.561 4.520 3.960 -0.002 0.000 0.174 47 G HA3 0.561 4.520 3.960 -0.002 0.000 0.174 47 G C -0.412 174.558 174.900 0.117 0.000 1.370 47 G CA -0.270 44.898 45.100 0.113 0.000 1.040 47 G HN 0.835 nan 8.290 nan 0.000 0.582 48 A N -1.693 121.156 122.820 0.049 0.000 2.246 48 A HA 0.732 5.050 4.320 -0.002 0.000 0.291 48 A C 0.899 178.491 177.584 0.013 0.000 1.103 48 A CA -0.174 51.873 52.037 0.016 0.000 0.844 48 A CB 0.009 18.998 19.000 -0.019 0.000 1.136 48 A HN 1.223 nan 8.150 nan 0.000 0.500 49 L N -1.424 119.792 121.223 -0.012 0.000 7.010 49 L HA -0.317 4.022 4.340 -0.002 0.000 0.053 49 L C 0.378 177.231 176.870 -0.029 0.000 1.604 49 L CA 1.103 55.932 54.840 -0.018 0.000 1.640 49 L CB -0.802 41.254 42.059 -0.004 0.000 2.749 49 L HN 0.884 nan 8.230 nan 0.000 1.088 50 N N 1.242 119.931 118.700 -0.019 0.000 2.451 50 N HA 0.183 4.922 4.740 -0.002 0.000 0.264 50 N C -0.323 175.191 175.510 0.007 0.000 1.167 50 N CA 0.057 53.092 53.050 -0.025 0.000 0.898 50 N CB 0.299 38.769 38.487 -0.028 0.000 1.176 50 N HN 0.300 nan 8.380 nan 0.000 0.507 51 R N 0.828 121.350 120.500 0.037 0.000 2.490 51 R HA 0.244 4.583 4.340 -0.002 0.000 0.278 51 R C 0.410 176.773 176.300 0.105 0.000 1.069 51 R CA -0.275 55.863 56.100 0.063 0.000 1.080 51 R CB 1.519 31.866 30.300 0.079 0.000 1.030 51 R HN 0.022 nan 8.270 nan 0.000 0.491 52 K N 2.051 122.497 120.400 0.078 0.000 2.143 52 K HA 0.132 4.451 4.320 -0.002 0.000 0.272 52 K C -1.154 175.511 176.600 0.108 0.000 1.001 52 K CA -0.525 55.810 56.287 0.080 0.000 0.915 52 K CB 1.016 33.521 32.500 0.008 0.000 1.047 52 K HN 0.585 nan 8.250 nan 0.000 0.458 53 W N 5.796 127.032 121.300 -0.107 0.000 2.318 53 W HA 0.190 4.849 4.660 -0.002 0.000 0.315 53 W C -0.862 175.494 176.519 -0.271 0.000 1.033 53 W CA -0.639 56.602 57.345 -0.173 0.000 1.275 53 W CB 1.184 30.520 29.460 -0.206 0.000 1.250 53 W HN 0.603 nan 8.180 nan 0.000 0.421 54 E N 3.262 123.029 120.200 -0.722 0.000 2.406 54 E HA 0.030 4.379 4.350 -0.002 0.000 0.258 54 E C -0.196 175.892 176.600 -0.853 0.000 1.043 54 E CA 0.442 56.478 56.400 -0.606 0.000 0.929 54 E CB 0.922 30.330 29.700 -0.486 0.000 0.969 54 E HN 0.234 nan 8.360 nan 0.000 0.462 55 S N 4.946 120.225 115.700 -0.701 0.000 2.139 55 S HA 0.241 4.710 4.470 -0.002 0.000 0.183 55 S C -2.207 172.141 174.600 -0.421 0.000 1.473 55 S CA -1.049 56.459 58.200 -1.153 0.000 1.263 55 S CB 0.706 63.163 63.200 -1.239 0.000 1.170 55 S HN 0.366 nan 8.310 nan 0.000 0.430 56 P HA 0.222 nan 4.420 nan 0.000 0.276 56 P C -0.377 177.145 177.300 0.370 0.000 1.261 56 P CA -0.467 62.712 63.100 0.131 0.000 0.800 56 P CB 0.744 32.485 31.700 0.069 0.000 1.066 57 E N -0.537 119.799 120.200 0.228 0.000 2.413 57 E HA 0.275 4.623 4.350 -0.002 0.000 0.263 57 E C 0.986 177.680 176.600 0.157 0.000 1.015 57 E CA 0.765 57.287 56.400 0.203 0.000 0.916 57 E CB -0.293 29.476 29.700 0.115 0.000 0.947 57 E HN 0.834 nan 8.360 nan 0.000 0.440 58 G N 1.960 110.808 108.800 0.079 0.000 2.253 58 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.209 58 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.209 58 G C 0.439 175.258 174.900 -0.135 0.000 0.997 58 G CA -0.343 44.754 45.100 -0.005 0.000 0.640 58 G HN 0.813 nan 8.290 nan 0.000 0.496 59 G N -0.639 107.996 108.800 -0.275 0.000 2.552 59 G HA2 0.693 4.652 3.960 -0.002 0.000 0.318 59 G HA3 0.693 4.652 3.960 -0.002 0.000 0.318 59 G C -0.888 173.193 174.900 -1.365 0.000 1.240 59 G CA -0.623 43.924 45.100 -0.922 0.000 1.002 59 G HN 0.888 nan 8.290 nan 0.000 0.493 60 L N 0.452 120.901 121.223 -1.289 0.000 2.277 60 L HA 0.590 4.929 4.340 -0.002 0.000 0.284 60 L C -1.406 175.128 176.870 -0.560 0.000 1.028 60 L CA -1.170 53.237 54.840 -0.722 0.000 0.835 60 L CB 0.271 42.150 42.059 -0.300 0.000 1.215 60 L HN 0.512 nan 8.230 nan 0.000 0.425 61 W N 7.739 129.089 121.300 0.084 0.000 2.336 61 W HA 0.617 5.276 4.660 -0.001 0.000 0.315 61 W C -0.893 175.640 176.519 0.023 0.000 1.016 61 W CA -1.002 56.369 57.345 0.044 0.000 1.318 61 W CB 0.986 30.476 29.460 0.050 0.000 1.247 61 W HN 0.389 nan 8.180 nan 0.000 0.414 62 L N 0.506 121.836 121.223 0.179 0.000 2.479 62 L HA 0.935 5.273 4.340 -0.002 0.000 0.255 62 L C -0.464 176.428 176.870 0.037 0.000 1.026 62 L CA -1.107 53.804 54.840 0.118 0.000 0.842 62 L CB 1.938 44.093 42.059 0.160 0.000 1.444 62 L HN 0.049 nan 8.230 nan 0.000 0.409 63 S N 0.793 116.513 115.700 0.035 0.000 2.549 63 S HA 0.858 5.327 4.470 -0.002 0.000 0.280 63 S C -0.820 173.779 174.600 -0.002 0.000 1.109 63 S CA -0.422 57.772 58.200 -0.009 0.000 0.905 63 S CB 1.549 64.744 63.200 -0.008 0.000 1.081 63 S HN 0.591 nan 8.310 nan 0.000 0.477 64 I N 1.815 122.353 120.570 -0.053 0.000 2.498 64 I HA 0.404 4.573 4.170 -0.002 0.000 0.290 64 I C -0.820 175.234 176.117 -0.104 0.000 1.032 64 I CA -1.030 60.222 61.300 -0.079 0.000 1.073 64 I CB 1.942 39.858 38.000 -0.139 0.000 1.251 64 I HN 0.256 nan 8.210 nan 0.000 0.426 65 V N 7.168 127.028 119.914 -0.090 0.000 2.432 65 V HA 0.379 4.498 4.120 -0.002 0.000 0.271 65 V C 0.117 176.127 176.094 -0.141 0.000 1.046 65 V CA -0.159 62.083 62.300 -0.097 0.000 0.945 65 V CB 0.956 32.731 31.823 -0.080 0.000 0.992 65 V HN 0.448 nan 8.190 nan 0.000 0.471 66 L N 3.751 124.892 121.223 -0.137 0.000 2.341 66 L HA 0.666 5.005 4.340 -0.002 0.000 0.267 66 L C 0.085 176.956 176.870 0.001 0.000 1.009 66 L CA -0.381 54.379 54.840 -0.133 0.000 0.819 66 L CB 2.246 44.163 42.059 -0.236 0.000 1.323 66 L HN 0.551 nan 8.230 nan 0.000 0.425 67 S N 1.860 117.622 115.700 0.103 0.000 2.486 67 S HA 0.355 4.824 4.470 -0.002 0.000 0.144 67 S C -2.633 172.069 174.600 0.171 0.000 1.542 67 S CA -0.935 57.332 58.200 0.111 0.000 1.262 67 S CB 0.390 63.634 63.200 0.073 0.000 1.462 67 S HN 0.329 nan 8.310 nan 0.000 0.381 68 P HA 0.282 nan 4.420 nan 0.000 0.276 68 P C -0.844 176.533 177.300 0.127 0.000 1.253 68 P CA -0.442 62.811 63.100 0.255 0.000 0.766 68 P CB 0.447 32.387 31.700 0.400 0.000 0.845 69 K N 2.472 122.909 120.400 0.062 0.000 3.000 69 K HA 0.242 4.561 4.320 -0.002 0.000 0.265 69 K C 0.481 177.067 176.600 -0.023 0.000 1.260 69 K CA -0.189 56.109 56.287 0.018 0.000 1.209 69 K CB -0.798 31.702 32.500 -0.000 0.000 1.484 69 K HN 0.328 nan 8.250 nan 0.000 0.283 70 V N -3.099 116.811 119.914 -0.006 0.000 3.126 70 V HA 0.676 4.795 4.120 -0.002 0.000 0.314 70 V C -2.563 173.520 176.094 -0.018 0.000 1.138 70 V CA -3.006 59.258 62.300 -0.060 0.000 1.034 70 V CB 1.520 33.259 31.823 -0.140 0.000 1.075 70 V HN 0.047 nan 8.190 nan 0.000 0.442 71 P HA 0.167 nan 4.420 nan 0.000 0.268 71 P C 0.392 177.707 177.300 0.024 0.000 1.208 71 P CA 0.100 63.195 63.100 -0.009 0.000 0.777 71 P CB 0.554 32.237 31.700 -0.029 0.000 0.875 72 Q N 3.473 123.296 119.800 0.040 0.000 2.152 72 Q HA -0.250 4.089 4.340 -0.002 0.000 0.206 72 Q C 1.655 177.703 176.000 0.079 0.000 0.985 72 Q CA 2.229 58.068 55.803 0.060 0.000 0.863 72 Q CB -0.533 28.239 28.738 0.058 0.000 0.904 72 Q HN 0.521 nan 8.270 nan 0.000 0.422 73 K N -0.871 119.577 120.400 0.079 0.000 2.442 73 K HA -0.128 4.190 4.320 -0.002 0.000 0.198 73 K C 0.646 177.282 176.600 0.060 0.000 1.044 73 K CA 1.531 57.881 56.287 0.106 0.000 0.948 73 K CB 0.051 32.608 32.500 0.094 0.000 0.762 73 K HN 0.185 nan 8.250 nan 0.000 0.472 74 D N 1.070 121.506 120.400 0.060 0.000 2.354 74 D HA 0.052 4.690 4.640 -0.002 0.000 0.209 74 D C 1.857 178.300 176.300 0.239 0.000 1.015 74 D CA 0.277 54.350 54.000 0.121 0.000 0.867 74 D CB 0.160 40.992 40.800 0.054 0.000 0.933 74 D HN 0.208 nan 8.370 nan 0.000 0.520 75 L N 1.016 122.338 121.223 0.164 0.000 2.079 75 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 75 L C -0.511 176.375 176.870 0.026 0.000 1.081 75 L CA 1.304 56.215 54.840 0.118 0.000 0.752 75 L CB -1.715 40.390 42.059 0.077 0.000 0.896 75 L HN -0.015 nan 8.230 nan 0.000 0.433 76 P HA -0.138 nan 4.420 nan 0.000 0.231 76 P C 1.046 178.200 177.300 -0.243 0.000 1.158 76 P CA 1.172 64.228 63.100 -0.074 0.000 0.763 76 P CB 0.003 31.723 31.700 0.034 0.000 0.805 77 K N -1.109 119.224 120.400 -0.112 0.000 2.400 77 K HA 0.091 4.410 4.320 -0.002 0.000 0.194 77 K C 1.576 177.991 176.600 -0.308 0.000 1.033 77 K CA 0.158 56.362 56.287 -0.139 0.000 1.021 77 K CB -0.107 32.558 32.500 0.275 0.000 0.808 77 K HN 0.083 nan 8.250 nan 0.000 0.505 78 I N 0.940 121.302 120.570 -0.347 0.000 2.264 78 I HA -0.241 3.927 4.170 -0.002 0.000 0.248 78 I C 2.294 178.225 176.117 -0.310 0.000 1.111 78 I CA 1.197 62.272 61.300 -0.376 0.000 1.382 78 I CB -0.949 36.893 38.000 -0.263 0.000 1.060 78 I HN -0.011 nan 8.210 nan 0.000 0.418 79 V N 0.986 120.674 119.914 -0.377 0.000 2.392 79 V HA -0.294 3.824 4.120 -0.002 0.000 0.249 79 V C 2.451 178.426 176.094 -0.198 0.000 1.059 79 V CA 1.809 63.904 62.300 -0.341 0.000 1.051 79 V CB -0.487 31.061 31.823 -0.458 0.000 0.658 79 V HN 0.151 nan 8.190 nan 0.000 0.455 80 F N -0.002 119.874 119.950 -0.123 0.000 2.234 80 F HA -0.030 4.496 4.527 -0.002 0.000 0.299 80 F C 2.141 177.890 175.800 -0.085 0.000 1.087 80 F CA 1.080 59.031 58.000 -0.081 0.000 1.340 80 F CB -1.054 37.928 39.000 -0.030 0.000 1.031 80 F HN 0.147 nan 8.300 nan 0.000 0.500 81 L N -0.499 120.742 121.223 0.031 0.000 2.046 81 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 81 L C 2.761 179.615 176.870 -0.027 0.000 1.077 81 L CA 1.500 56.324 54.840 -0.026 0.000 0.747 81 L CB -1.485 40.495 42.059 -0.132 0.000 0.896 81 L HN 0.249 nan 8.230 nan 0.000 0.432 82 G N -0.451 108.312 108.800 -0.061 0.000 2.404 82 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.215 82 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.215 82 G C 1.789 176.672 174.900 -0.029 0.000 1.174 82 G CA 0.791 45.851 45.100 -0.067 0.000 0.780 82 G HN 0.456 nan 8.290 nan 0.000 0.537 83 A N 0.120 122.944 122.820 0.007 0.000 1.877 83 A HA 0.065 4.384 4.320 -0.002 0.000 0.216 83 A C 2.597 180.202 177.584 0.036 0.000 1.186 83 A CA 1.884 53.941 52.037 0.033 0.000 0.620 83 A CB -0.690 18.363 19.000 0.087 0.000 0.822 83 A HN 0.261 nan 8.150 nan 0.000 0.443 84 V N -0.068 119.873 119.914 0.046 0.000 2.427 84 V HA -0.152 3.967 4.120 -0.002 0.000 0.248 84 V C 2.793 178.900 176.094 0.021 0.000 1.051 84 V CA 1.806 64.127 62.300 0.034 0.000 1.048 84 V CB -1.381 30.466 31.823 0.041 0.000 0.666 84 V HN 0.623 nan 8.190 nan 0.000 0.456 85 G N -0.178 108.627 108.800 0.009 0.000 2.440 85 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.218 85 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.218 85 G C 1.670 176.568 174.900 -0.004 0.000 1.154 85 G CA 1.266 46.364 45.100 -0.004 0.000 0.767 85 G HN 0.386 nan 8.290 nan 0.000 0.552 86 V N 0.422 120.332 119.914 -0.007 0.000 2.358 86 V HA -0.161 3.958 4.120 -0.002 0.000 0.246 86 V C 3.034 179.136 176.094 0.013 0.000 1.047 86 V CA 1.433 63.729 62.300 -0.005 0.000 1.035 86 V CB -0.327 31.493 31.823 -0.005 0.000 0.658 86 V HN 0.249 nan 8.190 nan 0.000 0.452 87 V N -0.001 119.926 119.914 0.022 0.000 2.332 87 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 87 V C 2.422 178.537 176.094 0.036 0.000 1.055 87 V CA 2.224 64.542 62.300 0.030 0.000 1.038 87 V CB -0.680 31.161 31.823 0.029 0.000 0.651 87 V HN 0.636 nan 8.190 nan 0.000 0.450 88 E N -0.337 119.883 120.200 0.033 0.000 2.077 88 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 88 E C 2.304 178.943 176.600 0.064 0.000 0.989 88 E CA 1.783 58.206 56.400 0.039 0.000 0.800 88 E CB -0.311 29.407 29.700 0.029 0.000 0.746 88 E HN 0.562 nan 8.360 nan 0.000 0.452 89 T N 1.599 116.194 114.554 0.067 0.000 2.708 89 T HA -0.102 4.246 4.350 -0.002 0.000 0.266 89 T C 1.965 176.782 174.700 0.195 0.000 1.037 89 T CA 0.755 62.929 62.100 0.124 0.000 1.146 89 T CB -0.188 68.715 68.868 0.057 0.000 0.865 89 T HN 0.076 nan 8.240 nan 0.000 0.435 90 L N 0.778 122.060 121.223 0.099 0.000 2.042 90 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 90 L C 2.676 179.638 176.870 0.154 0.000 1.076 90 L CA 1.464 56.366 54.840 0.102 0.000 0.749 90 L CB -0.487 41.599 42.059 0.045 0.000 0.893 90 L HN 0.235 nan 8.230 nan 0.000 0.432 91 K N 0.513 120.977 120.400 0.108 0.000 2.097 91 K HA -0.215 4.104 4.320 -0.002 0.000 0.206 91 K C 1.886 178.536 176.600 0.083 0.000 1.049 91 K CA 1.477 57.811 56.287 0.079 0.000 0.933 91 K CB 0.028 32.557 32.500 0.048 0.000 0.717 91 K HN 0.332 nan 8.250 nan 0.000 0.442 92 E N -0.631 119.634 120.200 0.109 0.000 2.153 92 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 92 E C 0.944 177.489 176.600 -0.093 0.000 0.988 92 E CA 1.016 57.420 56.400 0.007 0.000 0.811 92 E CB -0.012 29.693 29.700 0.009 0.000 0.746 92 E HN 0.300 nan 8.360 nan 0.000 0.466 93 F N 0.164 120.111 119.950 -0.005 0.000 2.645 93 F HA 0.173 4.699 4.527 -0.002 0.000 0.300 93 F C 0.581 176.379 175.800 -0.003 0.000 1.115 93 F CA -0.038 57.959 58.000 -0.004 0.000 1.355 93 F CB 0.315 39.313 39.000 -0.004 0.000 1.026 93 F HN -0.272 nan 8.300 nan 0.000 0.536 94 S N 0.764 116.532 115.700 0.112 0.000 3.698 94 S HA -0.204 4.265 4.470 -0.002 0.000 0.338 94 S C 0.011 174.654 174.600 0.071 0.000 1.089 94 S CA 0.253 58.493 58.200 0.066 0.000 0.991 94 S CB -2.051 61.172 63.200 0.039 0.000 0.909 94 S HN 0.335 nan 8.310 nan 0.000 0.485 95 I N 1.330 121.953 120.570 0.087 0.000 2.433 95 I HA 0.338 4.507 4.170 -0.002 0.000 0.292 95 I C -0.121 176.022 176.117 0.043 0.000 1.001 95 I CA -0.672 60.663 61.300 0.059 0.000 1.119 95 I CB 1.677 39.713 38.000 0.059 0.000 1.289 95 I HN 0.008 nan 8.210 nan 0.000 0.438 96 D N 5.672 126.087 120.400 0.023 0.000 2.428 96 D HA 0.375 5.014 4.640 -0.002 0.000 0.221 96 D C 0.048 176.355 176.300 0.011 0.000 1.123 96 D CA -0.066 53.942 54.000 0.014 0.000 0.869 96 D CB 0.974 41.774 40.800 -0.001 0.000 1.032 96 D HN 0.624 nan 8.370 nan 0.000 0.506 97 G N 3.303 112.117 108.800 0.022 0.000 2.389 97 G HA2 0.599 4.558 3.960 -0.002 0.000 0.317 97 G HA3 0.599 4.558 3.960 -0.002 0.000 0.317 97 G C -0.408 174.510 174.900 0.030 0.000 1.137 97 G CA -0.813 44.304 45.100 0.028 0.000 0.870 97 G HN 0.460 nan 8.290 nan 0.000 0.496 98 R N 0.814 121.339 120.500 0.042 0.000 2.686 98 R HA 0.385 4.724 4.340 -0.002 0.000 0.286 98 R C -0.545 175.803 176.300 0.079 0.000 0.969 98 R CA -0.830 55.302 56.100 0.053 0.000 0.898 98 R CB 2.538 32.868 30.300 0.050 0.000 1.183 98 R HN 0.416 nan 8.270 nan 0.000 0.456 99 I N 2.367 122.984 120.570 0.079 0.000 2.416 99 I HA 0.131 4.300 4.170 -0.002 0.000 0.288 99 I C 0.332 176.529 176.117 0.135 0.000 1.051 99 I CA -0.027 61.331 61.300 0.097 0.000 1.375 99 I CB 0.783 38.833 38.000 0.082 0.000 1.407 99 I HN 0.322 nan 8.210 nan 0.000 0.516 100 K N 7.295 127.782 120.400 0.146 0.000 2.316 100 K HA 0.141 4.460 4.320 -0.002 0.000 0.267 100 K C -0.741 175.989 176.600 0.217 0.000 1.025 100 K CA -0.659 55.735 56.287 0.178 0.000 0.896 100 K CB 0.725 33.315 32.500 0.150 0.000 1.124 100 K HN 0.527 nan 8.250 nan 0.000 0.451 101 W N 7.769 129.119 121.300 0.084 0.000 2.314 101 W HA -0.015 4.644 4.660 -0.002 0.000 0.339 101 W C -1.646 174.934 176.519 0.102 0.000 1.293 101 W CA -0.765 56.652 57.345 0.120 0.000 1.288 101 W CB 0.891 30.415 29.460 0.107 0.000 1.186 101 W HN 0.562 nan 8.180 nan 0.000 0.566 102 P HA 0.044 nan 4.420 nan 0.000 0.281 102 P C -0.016 177.104 177.300 -0.300 0.000 1.291 102 P CA 0.587 63.152 63.100 -0.892 0.000 0.906 102 P CB 0.600 31.206 31.700 -1.823 0.000 1.388 103 N N -0.732 117.848 118.700 -0.201 0.000 2.143 103 N HA 0.082 4.821 4.740 -0.002 0.000 0.229 103 N C -0.709 174.770 175.510 -0.053 0.000 1.294 103 N CA -0.129 52.843 53.050 -0.129 0.000 0.883 103 N CB 0.188 38.561 38.487 -0.190 0.000 1.148 103 N HN -0.133 nan 8.380 nan 0.000 0.511 104 D N 0.584 120.989 120.400 0.007 0.000 2.228 104 D HA 0.432 5.071 4.640 -0.002 0.000 0.247 104 D C -0.515 175.831 176.300 0.077 0.000 0.995 104 D CA -0.445 53.587 54.000 0.054 0.000 0.903 104 D CB 3.055 43.908 40.800 0.088 0.000 1.205 104 D HN -0.195 nan 8.370 nan 0.000 0.459 105 V N 2.155 122.123 119.914 0.089 0.000 2.444 105 V HA 0.411 4.530 4.120 -0.002 0.000 0.294 105 V C -0.105 176.051 176.094 0.104 0.000 1.022 105 V CA -0.696 61.656 62.300 0.087 0.000 0.850 105 V CB 1.429 33.292 31.823 0.066 0.000 0.992 105 V HN 0.302 nan 8.190 nan 0.000 0.426 106 L N 4.775 126.061 121.223 0.106 0.000 2.330 106 L HA 0.781 5.120 4.340 -0.002 0.000 0.271 106 L C -0.812 176.102 176.870 0.074 0.000 1.013 106 L CA -1.052 53.857 54.840 0.114 0.000 0.816 106 L CB 2.268 44.431 42.059 0.173 0.000 1.287 106 L HN 0.307 nan 8.230 nan 0.000 0.435 107 V N 1.762 121.712 119.914 0.060 0.000 2.409 107 V HA 0.297 4.416 4.120 -0.002 0.000 0.290 107 V C -0.287 175.804 176.094 -0.004 0.000 1.017 107 V CA -0.625 61.686 62.300 0.018 0.000 0.841 107 V CB 1.201 33.037 31.823 0.023 0.000 1.003 107 V HN 0.876 nan 8.190 nan 0.000 0.426 108 N N 4.707 123.354 118.700 -0.088 0.000 2.740 108 N HA -0.244 4.495 4.740 -0.002 0.000 0.248 108 N C 0.041 175.521 175.510 -0.050 0.000 1.062 108 N CA 1.040 53.995 53.050 -0.158 0.000 0.704 108 N CB -1.143 37.304 38.487 -0.067 0.000 0.968 108 N HN 0.872 nan 8.380 nan 0.000 0.547 109 Y N -3.560 116.760 120.300 0.032 0.000 4.881 109 Y HA -0.324 4.225 4.550 -0.002 0.000 0.241 109 Y C 0.590 176.512 175.900 0.036 0.000 0.985 109 Y CA 0.928 59.048 58.100 0.035 0.000 1.976 109 Y CB -1.894 36.584 38.460 0.029 0.000 1.528 109 Y HN 0.296 nan 8.280 nan 0.000 0.581 110 K N 1.163 121.663 120.400 0.167 0.000 2.185 110 K HA 0.352 4.671 4.320 -0.002 0.000 0.269 110 K C 0.315 176.980 176.600 0.107 0.000 0.987 110 K CA -0.983 55.373 56.287 0.114 0.000 0.865 110 K CB 1.704 34.250 32.500 0.077 0.000 1.090 110 K HN 0.024 nan 8.250 nan 0.000 0.450 111 K N 3.641 124.105 120.400 0.106 0.000 2.412 111 K HA 0.043 4.362 4.320 -0.002 0.000 0.284 111 K C 0.408 177.086 176.600 0.130 0.000 1.046 111 K CA 0.152 56.516 56.287 0.128 0.000 0.999 111 K CB 0.343 32.929 32.500 0.143 0.000 0.941 111 K HN 0.630 nan 8.250 nan 0.000 0.474 112 I N 2.718 123.373 120.570 0.142 0.000 4.035 112 I HA 0.219 4.388 4.170 -0.002 0.000 0.321 112 I C -0.334 175.910 176.117 0.211 0.000 1.289 112 I CA 0.065 61.447 61.300 0.137 0.000 1.236 112 I CB 0.618 38.667 38.000 0.082 0.000 1.076 112 I HN 0.696 nan 8.210 nan 0.000 0.418 113 A N -0.485 122.480 122.820 0.242 0.000 2.612 113 A HA 0.747 5.066 4.320 -0.002 0.000 0.293 113 A C -0.807 176.883 177.584 0.177 0.000 1.075 113 A CA -0.114 52.076 52.037 0.255 0.000 0.680 113 A CB 1.008 20.076 19.000 0.114 0.000 1.279 113 A HN 0.159 nan 8.150 nan 0.000 0.411 114 G N -0.625 108.139 108.800 -0.061 0.000 2.667 114 G HA2 0.651 4.610 3.960 -0.002 0.000 0.298 114 G HA3 0.651 4.610 3.960 -0.002 0.000 0.298 114 G C -1.583 173.099 174.900 -0.363 0.000 1.377 114 G CA -0.500 44.437 45.100 -0.271 0.000 0.964 114 G HN 1.227 nan 8.290 nan 0.000 0.493 115 V N 1.188 120.944 119.914 -0.263 0.000 2.604 115 V HA 0.714 4.833 4.120 -0.002 0.000 0.305 115 V C -0.872 175.076 176.094 -0.243 0.000 1.043 115 V CA -0.843 61.313 62.300 -0.240 0.000 0.888 115 V CB 1.721 33.444 31.823 -0.167 0.000 0.995 115 V HN 0.717 nan 8.190 nan 0.000 0.429 116 L N 5.497 126.580 121.223 -0.234 0.000 2.446 116 L HA 0.698 5.037 4.340 -0.002 0.000 0.268 116 L C -0.887 175.890 176.870 -0.154 0.000 0.975 116 L CA -0.056 54.672 54.840 -0.187 0.000 0.848 116 L CB 1.870 43.821 42.059 -0.181 0.000 1.225 116 L HN 0.444 nan 8.230 nan 0.000 0.410 117 V N 4.520 124.346 119.914 -0.147 0.000 2.427 117 V HA 0.578 4.697 4.120 -0.002 0.000 0.286 117 V C -0.259 175.781 176.094 -0.091 0.000 1.034 117 V CA -0.514 61.708 62.300 -0.129 0.000 0.893 117 V CB 1.635 33.362 31.823 -0.159 0.000 0.982 117 V HN 0.761 nan 8.190 nan 0.000 0.452 118 E N 2.428 122.587 120.200 -0.068 0.000 2.256 118 E HA 0.600 4.949 4.350 -0.002 0.000 0.268 118 E C -0.228 176.350 176.600 -0.038 0.000 0.877 118 E CA -0.622 55.752 56.400 -0.042 0.000 0.757 118 E CB 2.470 32.160 29.700 -0.016 0.000 1.183 118 E HN 0.824 nan 8.360 nan 0.000 0.418 119 G N 2.249 111.032 108.800 -0.029 0.000 2.343 119 G HA2 0.385 4.344 3.960 -0.002 0.000 0.319 119 G HA3 0.385 4.344 3.960 -0.002 0.000 0.319 119 G C -0.612 174.280 174.900 -0.013 0.000 1.126 119 G CA -0.316 44.772 45.100 -0.019 0.000 0.889 119 G HN 0.113 nan 8.290 nan 0.000 0.457 120 K N 2.319 122.713 120.400 -0.010 0.000 2.616 120 K HA 0.537 4.855 4.320 -0.002 0.000 0.241 120 K C 0.788 177.390 176.600 0.003 0.000 0.961 120 K CA 0.277 56.560 56.287 -0.006 0.000 0.942 120 K CB 0.711 33.203 32.500 -0.013 0.000 1.153 120 K HN 1.254 nan 8.250 nan 0.000 0.452 121 G N 4.369 113.173 108.800 0.008 0.000 2.556 121 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.283 121 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.283 121 G C 0.136 175.048 174.900 0.020 0.000 1.177 121 G CA 0.356 45.466 45.100 0.016 0.000 0.978 121 G HN 0.645 nan 8.290 nan 0.000 0.554 122 D N 1.422 121.839 120.400 0.028 0.000 2.358 122 D HA 0.155 4.794 4.640 -0.002 0.000 0.224 122 D C 0.868 177.188 176.300 0.032 0.000 1.123 122 D CA 0.456 54.477 54.000 0.034 0.000 0.833 122 D CB 0.324 41.148 40.800 0.041 0.000 0.946 122 D HN 0.449 nan 8.370 nan 0.000 0.505 123 K N 1.277 121.688 120.400 0.019 0.000 2.206 123 K HA 0.441 4.760 4.320 -0.002 0.000 0.264 123 K C -0.790 175.805 176.600 -0.009 0.000 0.967 123 K CA -0.485 55.804 56.287 0.003 0.000 0.844 123 K CB 1.358 33.851 32.500 -0.011 0.000 1.099 123 K HN -0.151 nan 8.250 nan 0.000 0.441 124 I N 4.191 124.750 120.570 -0.018 0.000 2.404 124 I HA 0.253 4.422 4.170 -0.002 0.000 0.293 124 I C -0.732 175.346 176.117 -0.064 0.000 0.992 124 I CA -1.246 60.032 61.300 -0.035 0.000 1.149 124 I CB 2.066 40.050 38.000 -0.027 0.000 1.315 124 I HN 0.287 nan 8.210 nan 0.000 0.446 125 V N 6.893 126.768 119.914 -0.066 0.000 2.347 125 V HA 0.278 4.396 4.120 -0.002 0.000 0.280 125 V C -0.333 175.703 176.094 -0.097 0.000 1.021 125 V CA -0.625 61.630 62.300 -0.074 0.000 0.847 125 V CB 1.664 33.456 31.823 -0.050 0.000 0.990 125 V HN 0.395 nan 8.190 nan 0.000 0.444 126 L N 5.892 127.043 121.223 -0.119 0.000 2.264 126 L HA 0.814 5.153 4.340 -0.002 0.000 0.287 126 L C 0.488 177.283 176.870 -0.126 0.000 1.039 126 L CA 0.233 54.990 54.840 -0.139 0.000 0.829 126 L CB 0.729 42.685 42.059 -0.171 0.000 1.211 126 L HN 0.634 nan 8.230 nan 0.000 0.427 127 G N 6.100 114.817 108.800 -0.139 0.000 2.356 127 G HA2 0.661 4.620 3.960 -0.002 0.000 0.322 127 G HA3 0.661 4.620 3.960 -0.002 0.000 0.322 127 G C -0.929 173.863 174.900 -0.180 0.000 1.125 127 G CA -0.453 44.556 45.100 -0.150 0.000 0.885 127 G HN 0.601 nan 8.290 nan 0.000 0.467 128 I N 1.240 121.722 120.570 -0.146 0.000 2.569 128 I HA 0.494 4.662 4.170 -0.002 0.000 0.290 128 I C 0.234 176.303 176.117 -0.080 0.000 1.088 128 I CA -0.857 60.356 61.300 -0.144 0.000 1.047 128 I CB 2.718 40.663 38.000 -0.092 0.000 1.237 128 I HN 0.595 nan 8.210 nan 0.000 0.421 129 G N 6.068 114.782 108.800 -0.144 0.000 2.557 129 G HA2 0.660 4.619 3.960 -0.002 0.000 0.310 129 G HA3 0.660 4.619 3.960 -0.002 0.000 0.310 129 G C -1.703 173.407 174.900 0.350 0.000 1.328 129 G CA -0.372 44.862 45.100 0.224 0.000 0.945 129 G HN 0.379 nan 8.290 nan 0.000 0.494 130 L N 2.218 123.603 121.223 0.268 0.000 2.376 130 L HA 0.520 4.859 4.340 -0.002 0.000 0.275 130 L C -0.927 175.945 176.870 0.004 0.000 0.987 130 L CA -1.087 53.830 54.840 0.128 0.000 0.828 130 L CB 1.713 43.756 42.059 -0.028 0.000 1.249 130 L HN 0.358 nan 8.230 nan 0.000 0.409 131 N N 4.049 122.836 118.700 0.145 0.000 2.442 131 N HA 0.238 4.977 4.740 -0.002 0.000 0.265 131 N C 0.355 175.834 175.510 -0.053 0.000 1.138 131 N CA -0.052 53.043 53.050 0.075 0.000 0.956 131 N CB 1.968 40.538 38.487 0.139 0.000 1.067 131 N HN 0.562 nan 8.380 nan 0.000 0.474 132 V N 2.383 122.221 119.914 -0.128 0.000 3.204 132 V HA 0.102 4.221 4.120 -0.002 0.000 0.218 132 V C 1.208 177.253 176.094 -0.082 0.000 1.159 132 V CA 0.417 62.634 62.300 -0.139 0.000 1.282 132 V CB 0.002 31.703 31.823 -0.203 0.000 1.225 132 V HN 0.575 nan 8.190 nan 0.000 0.509 133 N N 1.144 119.801 118.700 -0.072 0.000 2.184 133 N HA 0.101 4.840 4.740 -0.002 0.000 0.206 133 N C 0.115 175.626 175.510 0.002 0.000 1.151 133 N CA -0.075 52.956 53.050 -0.031 0.000 0.878 133 N CB 0.109 38.577 38.487 -0.031 0.000 1.014 133 N HN 0.658 nan 8.380 nan 0.000 0.512 134 N N 1.052 119.767 118.700 0.025 0.000 2.445 134 N HA 0.057 4.796 4.740 -0.002 0.000 0.264 134 N C 0.016 175.561 175.510 0.059 0.000 1.227 134 N CA -0.031 53.065 53.050 0.078 0.000 0.963 134 N CB 1.172 39.778 38.487 0.199 0.000 1.188 134 N HN -0.277 nan 8.380 nan 0.000 0.491 135 K N 0.378 120.807 120.400 0.048 0.000 2.295 135 K HA 0.207 4.526 4.320 -0.002 0.000 0.270 135 K C 0.115 176.719 176.600 0.005 0.000 1.011 135 K CA -0.401 55.897 56.287 0.017 0.000 0.953 135 K CB 0.825 33.326 32.500 0.003 0.000 0.956 135 K HN 0.588 nan 8.250 nan 0.000 0.477 136 V N -0.625 119.279 119.914 -0.017 0.000 3.001 136 V HA 0.619 4.738 4.120 -0.002 0.000 0.314 136 V C -2.244 173.807 176.094 -0.071 0.000 1.099 136 V CA -2.028 60.241 62.300 -0.051 0.000 0.989 136 V CB 1.430 33.237 31.823 -0.028 0.000 1.040 136 V HN 0.664 nan 8.190 nan 0.000 0.434 137 P HA 0.212 nan 4.420 nan 0.000 0.272 137 P C -0.492 176.774 177.300 -0.058 0.000 1.230 137 P CA -0.369 62.674 63.100 -0.096 0.000 0.788 137 P CB 0.316 31.934 31.700 -0.136 0.000 0.949 138 N N 0.271 118.945 118.700 -0.043 0.000 2.357 138 N HA 0.110 4.849 4.740 -0.002 0.000 0.257 138 N C 1.573 177.074 175.510 -0.016 0.000 1.250 138 N CA 1.596 54.632 53.050 -0.024 0.000 0.862 138 N CB 0.067 38.543 38.487 -0.019 0.000 1.066 138 N HN 0.832 nan 8.380 nan 0.000 0.468 139 G N -0.211 108.588 108.800 -0.002 0.000 2.258 139 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.233 139 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.233 139 G C 0.272 175.185 174.900 0.021 0.000 1.006 139 G CA 0.327 45.434 45.100 0.012 0.000 0.620 139 G HN 0.916 nan 8.290 nan 0.000 0.511 140 A N -0.831 121.992 122.820 0.005 0.000 2.240 140 A HA 0.922 5.241 4.320 -0.002 0.000 0.292 140 A C 0.455 178.052 177.584 0.021 0.000 1.121 140 A CA 1.072 53.117 52.037 0.014 0.000 0.851 140 A CB 1.239 20.226 19.000 -0.021 0.000 1.167 140 A HN 1.349 nan 8.150 nan 0.000 0.503 141 T N -1.672 112.902 114.554 0.034 0.000 2.778 141 T HA 0.682 5.031 4.350 -0.002 0.000 0.293 141 T C -0.691 174.030 174.700 0.036 0.000 1.144 141 T CA 0.212 62.330 62.100 0.031 0.000 1.010 141 T CB 1.208 70.096 68.868 0.034 0.000 1.325 141 T HN 1.833 nan 8.240 nan 0.000 0.515 142 S N 0.459 116.173 115.700 0.023 0.000 2.638 142 S HA 0.463 4.932 4.470 -0.002 0.000 0.274 142 S C 1.152 175.748 174.600 -0.007 0.000 1.157 142 S CA -0.890 57.318 58.200 0.013 0.000 0.826 142 S CB 1.161 64.367 63.200 0.010 0.000 1.139 142 S HN 0.725 nan 8.310 nan 0.000 0.474 143 M N 1.160 120.737 119.600 -0.038 0.000 2.117 143 M HA -0.072 4.407 4.480 -0.002 0.000 0.262 143 M C 2.290 178.573 176.300 -0.029 0.000 1.065 143 M CA 1.782 57.048 55.300 -0.056 0.000 1.114 143 M CB -0.553 31.961 32.600 -0.143 0.000 1.361 143 M HN 0.878 nan 8.290 nan 0.000 0.408 144 K N 1.126 121.509 120.400 -0.028 0.000 2.057 144 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 144 K C 1.750 178.352 176.600 0.002 0.000 1.049 144 K CA 1.233 57.514 56.287 -0.010 0.000 0.931 144 K CB -0.102 32.391 32.500 -0.011 0.000 0.714 144 K HN 0.307 nan 8.250 nan 0.000 0.440 145 L N 0.818 122.043 121.223 0.003 0.000 2.141 145 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 145 L C 2.318 179.195 176.870 0.011 0.000 1.094 145 L CA 0.858 55.703 54.840 0.008 0.000 0.763 145 L CB -0.213 41.852 42.059 0.009 0.000 0.908 145 L HN 0.208 nan 8.230 nan 0.000 0.437 146 E N -0.000 120.206 120.200 0.011 0.000 2.158 146 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 146 E C 2.227 178.839 176.600 0.021 0.000 0.982 146 E CA 0.957 57.366 56.400 0.015 0.000 0.823 146 E CB 0.096 29.806 29.700 0.016 0.000 0.766 146 E HN 0.497 nan 8.360 nan 0.000 0.468 147 L N -0.793 120.445 121.223 0.025 0.000 2.416 147 L HA 0.202 4.541 4.340 -0.002 0.000 0.216 147 L C 1.444 178.331 176.870 0.027 0.000 1.098 147 L CA 0.511 55.372 54.840 0.035 0.000 0.840 147 L CB 0.024 42.117 42.059 0.056 0.000 0.981 147 L HN 0.214 nan 8.230 nan 0.000 0.462 148 G N 0.810 109.622 108.800 0.020 0.000 2.143 148 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.249 148 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.249 148 G C 0.204 175.113 174.900 0.016 0.000 0.981 148 G CA 0.351 45.461 45.100 0.016 0.000 0.665 148 G HN 0.510 nan 8.290 nan 0.000 0.528 149 S N -1.467 114.245 115.700 0.020 0.000 2.570 149 S HA 0.637 5.106 4.470 -0.002 0.000 0.270 149 S C -0.734 173.878 174.600 0.019 0.000 1.149 149 S CA -0.338 57.874 58.200 0.020 0.000 0.837 149 S CB 2.309 65.524 63.200 0.026 0.000 1.124 149 S HN 0.648 nan 8.310 nan 0.000 0.465 150 E N 0.799 121.008 120.200 0.015 0.000 2.417 150 E HA 0.369 4.718 4.350 -0.002 0.000 0.261 150 E C -0.898 175.713 176.600 0.018 0.000 1.000 150 E CA -0.029 56.376 56.400 0.009 0.000 0.919 150 E CB 0.495 30.199 29.700 0.007 0.000 0.955 150 E HN 0.531 nan 8.360 nan 0.000 0.455 151 V N 7.552 127.467 119.914 0.003 0.000 2.427 151 V HA 0.306 4.425 4.120 -0.002 0.000 0.286 151 V C -2.108 173.988 176.094 0.005 0.000 1.034 151 V CA -2.059 60.251 62.300 0.016 0.000 0.893 151 V CB 1.523 33.313 31.823 -0.056 0.000 0.982 151 V HN 0.769 nan 8.190 nan 0.000 0.452 152 P HA 0.043 nan 4.420 nan 0.000 0.264 152 P C 0.628 177.936 177.300 0.013 0.000 1.236 152 P CA -0.071 63.052 63.100 0.038 0.000 0.811 152 P CB 0.582 32.327 31.700 0.075 0.000 0.840 153 L N 5.459 126.665 121.223 -0.029 0.000 2.042 153 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 153 L C 1.785 178.652 176.870 -0.005 0.000 1.076 153 L CA 1.893 56.700 54.840 -0.055 0.000 0.749 153 L CB -1.256 40.754 42.059 -0.083 0.000 0.893 153 L HN 0.274 nan 8.230 nan 0.000 0.432 154 L N -1.252 119.972 121.223 0.001 0.000 2.131 154 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 154 L C 2.437 179.392 176.870 0.141 0.000 1.092 154 L CA 1.901 56.765 54.840 0.041 0.000 0.759 154 L CB -0.797 41.252 42.059 -0.018 0.000 0.903 154 L HN 0.280 nan 8.230 nan 0.000 0.435 155 S N -1.209 114.568 115.700 0.128 0.000 2.382 155 S HA -0.135 4.334 4.470 -0.002 0.000 0.228 155 S C 1.943 176.691 174.600 0.247 0.000 1.027 155 S CA 1.348 59.667 58.200 0.199 0.000 0.991 155 S CB -0.379 62.974 63.200 0.255 0.000 0.823 155 S HN 0.365 nan 8.310 nan 0.000 0.469 156 V N 1.247 121.238 119.914 0.128 0.000 2.358 156 V HA -0.129 3.990 4.120 -0.002 0.000 0.246 156 V C 1.838 177.965 176.094 0.054 0.000 1.047 156 V CA 1.642 63.931 62.300 -0.018 0.000 1.035 156 V CB -0.761 30.921 31.823 -0.235 0.000 0.658 156 V HN 0.509 nan 8.190 nan 0.000 0.452 157 F N 1.481 121.404 119.950 -0.044 0.000 2.075 157 F HA -0.192 4.333 4.527 -0.002 0.000 0.297 157 F C 2.620 178.420 175.800 -0.001 0.000 1.113 157 F CA 1.833 59.812 58.000 -0.034 0.000 1.218 157 F CB -0.272 38.706 39.000 -0.037 0.000 0.984 157 F HN -0.059 nan 8.300 nan 0.000 0.472 158 R N -0.296 120.291 120.500 0.146 0.000 2.083 158 R HA -0.188 4.151 4.340 -0.002 0.000 0.237 158 R C 2.631 178.906 176.300 -0.043 0.000 1.137 158 R CA 1.589 57.712 56.100 0.037 0.000 0.951 158 R CB -0.981 29.396 30.300 0.128 0.000 0.851 158 R HN 0.371 nan 8.270 nan 0.000 0.434 159 S N 0.883 116.604 115.700 0.036 0.000 2.356 159 S HA -0.139 4.330 4.470 -0.002 0.000 0.223 159 S C 1.922 176.509 174.600 -0.022 0.000 1.032 159 S CA 1.147 59.380 58.200 0.053 0.000 1.005 159 S CB -0.191 63.133 63.200 0.207 0.000 0.867 159 S HN 0.231 nan 8.310 nan 0.000 0.449 160 L N 1.724 122.902 121.223 -0.075 0.000 2.017 160 L HA 0.033 4.372 4.340 -0.002 0.000 0.208 160 L C 2.114 178.875 176.870 -0.181 0.000 1.073 160 L CA 1.663 56.432 54.840 -0.118 0.000 0.745 160 L CB -0.717 41.258 42.059 -0.140 0.000 0.894 160 L HN 0.333 nan 8.230 nan 0.000 0.432 161 I N -0.636 119.739 120.570 -0.325 0.000 2.286 161 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 161 I C 2.342 178.361 176.117 -0.164 0.000 1.115 161 I CA 1.573 62.676 61.300 -0.328 0.000 1.392 161 I CB -1.764 35.900 38.000 -0.561 0.000 1.065 161 I HN 0.305 nan 8.210 nan 0.000 0.418 162 T N 1.394 115.876 114.554 -0.119 0.000 2.708 162 T HA -0.123 4.226 4.350 -0.002 0.000 0.266 162 T C 1.755 176.437 174.700 -0.030 0.000 1.037 162 T CA 1.320 63.389 62.100 -0.053 0.000 1.146 162 T CB -0.179 68.671 68.868 -0.029 0.000 0.865 162 T HN 0.289 nan 8.240 nan 0.000 0.435 163 N N 1.281 119.962 118.700 -0.031 0.000 2.120 163 N HA 0.027 4.766 4.740 -0.002 0.000 0.188 163 N C 1.937 177.444 175.510 -0.005 0.000 1.024 163 N CA 0.879 53.923 53.050 -0.009 0.000 0.852 163 N CB -0.520 37.964 38.487 -0.005 0.000 1.003 163 N HN 0.341 nan 8.380 nan 0.000 0.424 164 L N 0.667 121.871 121.223 -0.032 0.000 2.046 164 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 164 L C 2.084 178.972 176.870 0.031 0.000 1.077 164 L CA 1.207 56.034 54.840 -0.023 0.000 0.747 164 L CB -0.459 41.551 42.059 -0.081 0.000 0.896 164 L HN 0.091 nan 8.230 nan 0.000 0.432 165 D N 0.038 120.449 120.400 0.018 0.000 2.123 165 D HA -0.236 4.403 4.640 -0.002 0.000 0.196 165 D C 2.336 178.699 176.300 0.106 0.000 0.992 165 D CA 1.237 55.282 54.000 0.074 0.000 0.833 165 D CB 0.078 40.898 40.800 0.034 0.000 0.954 165 D HN 0.052 nan 8.370 nan 0.000 0.455 166 R N -0.312 120.226 120.500 0.063 0.000 2.066 166 R HA -0.070 4.269 4.340 -0.002 0.000 0.232 166 R C 2.465 178.813 176.300 0.080 0.000 1.131 166 R CA 1.002 57.137 56.100 0.058 0.000 0.955 166 R CB -0.333 29.989 30.300 0.036 0.000 0.851 166 R HN 0.252 nan 8.270 nan 0.000 0.432 167 L N -0.317 120.959 121.223 0.088 0.000 2.046 167 L HA -0.220 4.118 4.340 -0.002 0.000 0.208 167 L C 2.442 179.419 176.870 0.179 0.000 1.077 167 L CA 1.368 56.274 54.840 0.109 0.000 0.747 167 L CB -0.610 41.498 42.059 0.080 0.000 0.896 167 L HN 0.274 nan 8.230 nan 0.000 0.432 168 Y N 0.250 120.578 120.300 0.046 0.000 2.163 168 Y HA -0.228 4.321 4.550 -0.002 0.000 0.288 168 Y C 2.272 178.257 175.900 0.141 0.000 1.136 168 Y CA 1.314 59.464 58.100 0.083 0.000 1.147 168 Y CB -0.201 38.274 38.460 0.024 0.000 0.987 168 Y HN -0.051 nan 8.280 nan 0.000 0.509 169 L N 0.688 121.928 121.223 0.028 0.000 2.079 169 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 169 L C 2.228 179.061 176.870 -0.061 0.000 1.081 169 L CA 2.144 56.940 54.840 -0.074 0.000 0.752 169 L CB -1.312 40.751 42.059 0.007 0.000 0.896 169 L HN 0.317 nan 8.230 nan 0.000 0.433 170 N N -0.882 117.826 118.700 0.013 0.000 2.216 170 N HA -0.244 4.495 4.740 -0.002 0.000 0.183 170 N C 1.845 177.368 175.510 0.021 0.000 1.017 170 N CA 0.874 53.933 53.050 0.016 0.000 0.861 170 N CB -0.246 38.268 38.487 0.045 0.000 0.986 170 N HN 0.268 nan 8.380 nan 0.000 0.428 171 F N 0.999 120.897 119.950 -0.086 0.000 2.161 171 F HA -0.032 4.494 4.527 -0.002 0.000 0.300 171 F C 1.681 177.400 175.800 -0.136 0.000 1.089 171 F CA 1.177 59.130 58.000 -0.079 0.000 1.282 171 F CB -0.234 38.749 39.000 -0.029 0.000 1.010 171 F HN 0.056 nan 8.300 nan 0.000 0.485 172 L N -0.096 120.986 121.223 -0.236 0.000 2.191 172 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 172 L C 2.184 178.893 176.870 -0.269 0.000 1.103 172 L CA 1.493 56.141 54.840 -0.320 0.000 0.769 172 L CB -0.547 41.330 42.059 -0.304 0.000 0.908 172 L HN 0.159 nan 8.230 nan 0.000 0.438 173 K N -0.637 119.642 120.400 -0.202 0.000 2.214 173 K HA 0.108 4.426 4.320 -0.002 0.000 0.201 173 K C 0.270 176.777 176.600 -0.155 0.000 1.049 173 K CA 0.425 56.623 56.287 -0.149 0.000 0.978 173 K CB 0.350 32.793 32.500 -0.095 0.000 0.842 173 K HN 0.179 nan 8.250 nan 0.000 0.474 174 N N 1.751 120.359 118.700 -0.154 0.000 2.844 174 N HA 0.119 4.858 4.740 -0.002 0.000 0.268 174 N C -2.391 173.024 175.510 -0.158 0.000 1.574 174 N CA -1.039 51.936 53.050 -0.126 0.000 0.838 174 N CB 1.348 39.799 38.487 -0.060 0.000 1.177 174 N HN 0.007 nan 8.380 nan 0.000 0.495 175 P HA -0.086 nan 4.420 nan 0.000 0.226 175 P C 1.023 178.282 177.300 -0.069 0.000 1.146 175 P CA 0.899 63.736 63.100 -0.438 0.000 0.773 175 P CB 0.390 31.687 31.700 -0.672 0.000 0.772 176 M N -1.137 118.434 119.600 -0.048 0.000 2.510 176 M HA 0.026 4.505 4.480 -0.002 0.000 0.256 176 M C 1.158 177.484 176.300 0.044 0.000 1.132 176 M CA 0.789 56.093 55.300 0.006 0.000 1.105 176 M CB -1.132 31.450 32.600 -0.030 0.000 1.375 176 M HN -0.129 nan 8.290 nan 0.000 0.477 177 D N 1.302 121.729 120.400 0.045 0.000 2.149 177 D HA -0.151 4.487 4.640 -0.002 0.000 0.198 177 D C 1.853 178.200 176.300 0.077 0.000 0.990 177 D CA 0.995 55.026 54.000 0.051 0.000 0.839 177 D CB -0.238 40.590 40.800 0.046 0.000 0.948 177 D HN 0.262 nan 8.370 nan 0.000 0.460 178 I N 0.664 121.318 120.570 0.140 0.000 2.423 178 I HA -0.217 3.952 4.170 -0.002 0.000 0.254 178 I C 1.969 178.125 176.117 0.066 0.000 1.151 178 I CA 0.945 62.328 61.300 0.140 0.000 1.421 178 I CB -0.141 38.003 38.000 0.239 0.000 1.079 178 I HN -0.007 nan 8.210 nan 0.000 0.431 179 L N -0.003 121.259 121.223 0.065 0.000 2.046 179 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 179 L C 2.301 179.145 176.870 -0.043 0.000 1.077 179 L CA 1.949 56.781 54.840 -0.012 0.000 0.747 179 L CB -0.941 41.137 42.059 0.031 0.000 0.896 179 L HN 0.351 nan 8.230 nan 0.000 0.432 180 N N 0.188 118.883 118.700 -0.009 0.000 2.244 180 N HA -0.133 4.606 4.740 -0.002 0.000 0.183 180 N C 1.857 177.356 175.510 -0.018 0.000 1.016 180 N CA 0.944 53.987 53.050 -0.012 0.000 0.866 180 N CB -0.048 38.439 38.487 0.001 0.000 0.980 180 N HN 0.197 nan 8.380 nan 0.000 0.430 181 L N -0.602 120.614 121.223 -0.011 0.000 2.083 181 L HA -0.111 4.228 4.340 -0.002 0.000 0.209 181 L C 2.074 178.923 176.870 -0.034 0.000 1.083 181 L CA 0.661 55.496 54.840 -0.008 0.000 0.752 181 L CB -0.418 41.649 42.059 0.013 0.000 0.899 181 L HN 0.088 nan 8.230 nan 0.000 0.433 182 V N -0.160 119.702 119.914 -0.087 0.000 2.307 182 V HA -0.249 3.869 4.120 -0.002 0.000 0.245 182 V C 2.610 178.643 176.094 -0.101 0.000 1.045 182 V CA 1.633 63.840 62.300 -0.155 0.000 1.024 182 V CB -0.605 30.961 31.823 -0.428 0.000 0.651 182 V HN 0.409 nan 8.190 nan 0.000 0.449 183 R N 0.233 120.679 120.500 -0.089 0.000 2.103 183 R HA -0.183 4.156 4.340 -0.002 0.000 0.242 183 R C 1.883 178.171 176.300 -0.020 0.000 1.142 183 R CA 1.801 57.874 56.100 -0.046 0.000 0.960 183 R CB -0.513 29.767 30.300 -0.034 0.000 0.858 183 R HN 0.535 nan 8.270 nan 0.000 0.439 184 D N -0.095 120.295 120.400 -0.017 0.000 2.371 184 D HA -0.033 4.605 4.640 -0.002 0.000 0.221 184 D C 0.564 176.865 176.300 0.001 0.000 0.986 184 D CA 0.739 54.736 54.000 -0.004 0.000 0.899 184 D CB 0.039 40.837 40.800 -0.002 0.000 0.902 184 D HN 0.236 nan 8.370 nan 0.000 0.530 185 N N -0.099 118.601 118.700 -0.001 0.000 2.241 185 N HA 0.095 4.834 4.740 -0.002 0.000 0.238 185 N C -0.171 175.353 175.510 0.023 0.000 1.244 185 N CA -0.085 52.971 53.050 0.011 0.000 0.880 185 N CB 1.600 40.093 38.487 0.010 0.000 1.179 185 N HN 0.202 nan 8.380 nan 0.000 0.513 186 M N 0.855 120.469 119.600 0.024 0.000 2.578 186 M HA 0.469 4.948 4.480 -0.002 0.000 0.321 186 M C -0.959 175.381 176.300 0.067 0.000 1.182 186 M CA -0.592 54.740 55.300 0.053 0.000 0.965 186 M CB 1.912 34.541 32.600 0.048 0.000 1.694 186 M HN -0.167 nan 8.290 nan 0.000 0.461 187 I N 5.104 125.734 120.570 0.100 0.000 2.363 187 I HA 0.207 4.376 4.170 -0.002 0.000 0.292 187 I C -0.737 175.433 176.117 0.088 0.000 1.075 187 I CA -0.002 61.367 61.300 0.113 0.000 1.333 187 I CB -0.012 38.090 38.000 0.170 0.000 1.415 187 I HN 0.595 nan 8.210 nan 0.000 0.502 188 L N 4.227 125.489 121.223 0.065 0.000 2.301 188 L HA 0.647 4.986 4.340 -0.002 0.000 0.249 188 L C 1.036 177.929 176.870 0.039 0.000 1.069 188 L CA -0.823 54.042 54.840 0.041 0.000 0.865 188 L CB 1.718 43.791 42.059 0.022 0.000 1.467 188 L HN 0.703 nan 8.230 nan 0.000 0.419 189 G N 0.545 109.360 108.800 0.025 0.000 2.153 189 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.252 189 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.252 189 G C -0.292 174.626 174.900 0.030 0.000 0.994 189 G CA 0.341 45.456 45.100 0.024 0.000 0.698 189 G HN 0.737 nan 8.290 nan 0.000 0.521 190 V N -3.830 116.103 119.914 0.031 0.000 3.074 190 V HA 0.848 4.967 4.120 -0.002 0.000 0.314 190 V C 0.475 176.576 176.094 0.013 0.000 1.117 190 V CA -1.459 60.858 62.300 0.028 0.000 1.014 190 V CB 1.770 33.619 31.823 0.043 0.000 1.057 190 V HN 0.451 nan 8.190 nan 0.000 0.438 191 R N 1.062 121.565 120.500 0.005 0.000 2.438 191 R HA 0.682 5.021 4.340 -0.002 0.000 0.287 191 R C -0.555 175.736 176.300 -0.016 0.000 1.077 191 R CA 0.126 56.225 56.100 -0.001 0.000 1.034 191 R CB 1.264 31.565 30.300 0.001 0.000 0.993 191 R HN 1.130 nan 8.270 nan 0.000 0.459 192 V N 0.118 120.021 119.914 -0.018 0.000 3.130 192 V HA 0.659 4.778 4.120 -0.002 0.000 0.310 192 V C -1.032 175.027 176.094 -0.059 0.000 1.158 192 V CA -1.051 61.227 62.300 -0.037 0.000 1.029 192 V CB 1.934 33.737 31.823 -0.033 0.000 1.057 192 V HN 0.873 nan 8.190 nan 0.000 0.436 200 F N 1.148 121.101 119.950 0.004 0.000 2.685 200 F HA 0.909 5.435 4.527 -0.002 0.000 0.315 200 F C -0.761 175.036 175.800 -0.005 0.000 1.126 200 F CA -0.945 57.053 58.000 -0.002 0.000 0.950 200 F CB 0.906 39.902 39.000 -0.006 0.000 1.360 200 F HN 0.531 nan 8.300 nan 0.000 0.469 201 E N 0.109 120.452 120.200 0.238 0.000 2.320 201 E HA 0.804 5.153 4.350 -0.002 0.000 0.264 201 E C -0.569 176.150 176.600 0.197 0.000 0.923 201 E CA -1.361 55.108 56.400 0.115 0.000 0.796 201 E CB 2.471 32.204 29.700 0.055 0.000 1.262 201 E HN 1.132 nan 8.360 nan 0.000 0.428 202 G N 0.252 109.119 108.800 0.111 0.000 2.313 202 G HA2 0.328 4.287 3.960 -0.002 0.000 0.296 202 G HA3 0.328 4.287 3.960 -0.002 0.000 0.296 202 G C -1.811 173.119 174.900 0.050 0.000 1.356 202 G CA -0.941 44.217 45.100 0.097 0.000 0.833 202 G HN 0.222 nan 8.290 nan 0.000 0.552 203 I N 1.523 122.114 120.570 0.036 0.000 2.395 203 I HA 0.548 4.716 4.170 -0.002 0.000 0.289 203 I C 1.159 177.280 176.117 0.007 0.000 1.023 203 I CA -0.940 60.370 61.300 0.017 0.000 1.350 203 I CB 1.291 39.299 38.000 0.013 0.000 1.409 203 I HN 0.766 nan 8.210 nan 0.000 0.507 204 A N 6.681 129.498 122.820 -0.005 0.000 2.457 204 A HA 0.251 4.570 4.320 -0.002 0.000 0.298 204 A C 1.093 178.663 177.584 -0.023 0.000 1.288 204 A CA -0.246 51.773 52.037 -0.029 0.000 0.956 204 A CB -0.311 18.672 19.000 -0.028 0.000 1.135 204 A HN 0.733 nan 8.150 nan 0.000 0.535 205 E N 0.938 121.119 120.200 -0.030 0.000 2.122 205 E HA 0.035 4.384 4.350 -0.002 0.000 0.190 205 E C 0.039 176.626 176.600 -0.022 0.000 0.977 205 E CA 0.880 57.268 56.400 -0.019 0.000 0.820 205 E CB 0.250 29.940 29.700 -0.016 0.000 0.770 205 E HN 0.843 nan 8.360 nan 0.000 0.462 206 D N -1.267 119.107 120.400 -0.043 0.000 2.871 206 D HA 0.157 4.796 4.640 -0.002 0.000 0.330 206 D C -1.722 174.540 176.300 -0.064 0.000 1.364 206 D CA -0.643 53.334 54.000 -0.037 0.000 0.759 206 D CB 0.440 41.230 40.800 -0.017 0.000 1.325 206 D HN -0.067 nan 8.370 nan 0.000 0.452 207 I N -0.336 120.215 120.570 -0.031 0.000 2.474 207 I HA 0.649 4.818 4.170 -0.002 0.000 0.294 207 I C -0.030 176.116 176.117 0.048 0.000 1.005 207 I CA -0.701 60.598 61.300 -0.002 0.000 1.113 207 I CB 1.534 39.557 38.000 0.037 0.000 1.289 207 I HN 0.260 nan 8.210 nan 0.000 0.436 208 D N 2.673 123.130 120.400 0.094 0.000 2.440 208 D HA 0.072 4.711 4.640 -0.002 0.000 0.269 208 D C 0.592 177.002 176.300 0.183 0.000 1.249 208 D CA -0.076 54.004 54.000 0.133 0.000 1.055 208 D CB 0.201 41.091 40.800 0.150 0.000 1.104 208 D HN 0.679 nan 8.370 nan 0.000 0.561 209 D N -1.981 118.545 120.400 0.210 0.000 2.348 209 D HA -0.074 4.565 4.640 -0.002 0.000 0.216 209 D C 0.705 177.030 176.300 0.041 0.000 0.970 209 D CA 0.406 54.479 54.000 0.122 0.000 0.889 209 D CB -0.224 40.629 40.800 0.087 0.000 0.912 209 D HN 0.308 nan 8.370 nan 0.000 0.524 210 F N -0.969 119.063 119.950 0.137 0.000 2.695 210 F HA 0.293 4.819 4.527 -0.002 0.000 0.303 210 F C 2.021 177.979 175.800 0.264 0.000 1.091 210 F CA 0.425 58.526 58.000 0.168 0.000 1.300 210 F CB 0.714 39.792 39.000 0.131 0.000 1.071 210 F HN 0.025 nan 8.300 nan 0.000 0.578 211 G N 0.864 109.935 108.800 0.451 0.000 2.157 211 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.248 211 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.248 211 G C 0.500 175.800 174.900 0.666 0.000 0.979 211 G CA -0.434 45.051 45.100 0.641 0.000 0.650 211 G HN 0.303 nan 8.290 nan 0.000 0.529 212 R N -0.515 120.243 120.500 0.429 0.000 2.490 212 R HA 0.486 4.825 4.340 -0.002 0.000 0.280 212 R C 0.246 176.526 176.300 -0.033 0.000 1.077 212 R CA -0.686 55.579 56.100 0.275 0.000 1.065 212 R CB 0.858 31.259 30.300 0.167 0.000 1.003 212 R HN 0.201 nan 8.270 nan 0.000 0.470 213 L N 4.290 125.196 121.223 -0.527 0.000 2.319 213 L HA 0.201 4.540 4.340 -0.002 0.000 0.280 213 L C -0.590 176.072 176.870 -0.347 0.000 1.099 213 L CA 0.142 54.522 54.840 -0.767 0.000 0.828 213 L CB 0.629 41.756 42.059 -1.552 0.000 1.150 213 L HN 0.423 nan 8.230 nan 0.000 0.442 214 I N 6.818 127.265 120.570 -0.205 0.000 2.312 214 I HA 0.278 4.447 4.170 -0.002 0.000 0.291 214 I C -0.091 175.982 176.117 -0.073 0.000 1.031 214 I CA -0.325 60.917 61.300 -0.098 0.000 1.293 214 I CB 0.822 38.790 38.000 -0.054 0.000 1.403 214 I HN 0.389 nan 8.210 nan 0.000 0.484 215 I N 6.453 127.011 120.570 -0.022 0.000 2.433 215 I HA 0.382 4.551 4.170 -0.002 0.000 0.292 215 I C 0.344 176.477 176.117 0.026 0.000 1.001 215 I CA -0.720 60.601 61.300 0.035 0.000 1.119 215 I CB 1.810 39.921 38.000 0.185 0.000 1.289 215 I HN 0.524 nan 8.210 nan 0.000 0.438 216 R N 5.770 126.283 120.500 0.021 0.000 2.215 216 R HA 0.526 4.864 4.340 -0.002 0.000 0.336 216 R C -1.151 175.160 176.300 0.018 0.000 0.996 216 R CA -0.682 55.420 56.100 0.004 0.000 0.847 216 R CB 0.802 31.102 30.300 -0.000 0.000 1.127 216 R HN 0.375 nan 8.270 nan 0.000 0.465 217 L N 3.121 124.341 121.223 -0.004 0.000 2.466 217 L HA 0.097 4.436 4.340 -0.002 0.000 0.257 217 L C 1.277 178.147 176.870 0.001 0.000 1.189 217 L CA 0.340 55.184 54.840 0.006 0.000 0.813 217 L CB 0.827 42.855 42.059 -0.053 0.000 1.118 217 L HN 0.632 nan 8.230 nan 0.000 0.471 218 D N -0.555 119.852 120.400 0.011 0.000 2.221 218 D HA -0.151 4.487 4.640 -0.002 0.000 0.204 218 D C 1.941 178.238 176.300 -0.005 0.000 0.982 218 D CA 1.557 55.560 54.000 0.006 0.000 0.857 218 D CB 0.020 40.827 40.800 0.012 0.000 0.934 218 D HN 0.671 nan 8.370 nan 0.000 0.475 219 S N -1.236 114.455 115.700 -0.015 0.000 2.522 219 S HA 0.166 4.635 4.470 -0.002 0.000 0.227 219 S C 1.814 176.399 174.600 -0.024 0.000 0.986 219 S CA 0.926 59.113 58.200 -0.021 0.000 0.929 219 S CB 0.302 63.483 63.200 -0.031 0.000 0.769 219 S HN 0.338 nan 8.310 nan 0.000 0.529 220 G N 0.923 109.708 108.800 -0.025 0.000 2.213 220 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.226 220 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.226 220 G C -0.119 174.758 174.900 -0.038 0.000 0.992 220 G CA 0.102 45.186 45.100 -0.025 0.000 0.632 220 G HN 0.771 nan 8.290 nan 0.000 0.511 221 E N 0.658 120.826 120.200 -0.054 0.000 2.413 221 E HA 0.389 4.738 4.350 -0.002 0.000 0.263 221 E C -0.143 176.407 176.600 -0.083 0.000 1.015 221 E CA -0.139 56.215 56.400 -0.077 0.000 0.916 221 E CB 0.714 30.348 29.700 -0.110 0.000 0.947 221 E HN 0.202 nan 8.360 nan 0.000 0.440 222 V N 5.199 125.065 119.914 -0.080 0.000 2.417 222 V HA 0.323 4.442 4.120 -0.002 0.000 0.291 222 V C -0.137 175.899 176.094 -0.097 0.000 1.024 222 V CA -0.565 61.692 62.300 -0.071 0.000 0.861 222 V CB 1.466 33.262 31.823 -0.046 0.000 0.985 222 V HN 0.648 nan 8.190 nan 0.000 0.436 223 K N 3.746 124.084 120.400 -0.102 0.000 2.259 223 K HA 0.646 4.965 4.320 -0.002 0.000 0.249 223 K C -0.951 175.635 176.600 -0.023 0.000 0.942 223 K CA -0.935 55.287 56.287 -0.108 0.000 0.816 223 K CB 2.527 34.864 32.500 -0.271 0.000 1.155 223 K HN 0.522 nan 8.250 nan 0.000 0.428 224 K N 1.835 122.227 120.400 -0.012 0.000 2.394 224 K HA 0.321 4.639 4.320 -0.002 0.000 0.260 224 K C -0.869 175.745 176.600 0.024 0.000 0.967 224 K CA -0.728 55.553 56.287 -0.010 0.000 0.855 224 K CB 1.811 34.301 32.500 -0.017 0.000 1.101 224 K HN 0.186 nan 8.250 nan 0.000 0.433 225 V N 5.311 125.207 119.914 -0.030 0.000 2.407 225 V HA 0.313 4.432 4.120 -0.002 0.000 0.278 225 V C 0.535 176.705 176.094 0.127 0.000 1.037 225 V CA -0.640 61.666 62.300 0.010 0.000 0.900 225 V CB 0.645 32.377 31.823 -0.151 0.000 0.983 225 V HN 0.647 nan 8.190 nan 0.000 0.459 226 I N 0.000 120.723 120.570 0.255 0.000 2.984 226 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 226 I CA 0.000 61.502 61.300 0.336 0.000 1.566 226 I CB 0.000 38.112 38.000 0.187 0.000 1.214 226 I HN 0.000 nan 8.210 nan 0.000 0.494