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 2dg0_1_K DATA FIRST_RESID 5 DATA SEQUENCE QQDLPTLFYS GKSNSAVPII SESELQTITA EPWLEISKKG LQLEGLNFDR DATA SEQUENCE QGQLFLLDVF EGNIFKINPE TKEIKRPFVS HKANPAAIKI HKDGRLFVCY DATA SEQUENCE LGDFKSTGGI FAATENGDNL QDIIEDLSTA YCIDDXVFDS KGGFYFTDFR DATA SEQUENCE GYSTNPLGGV YYVSPDFRTV TPIIQNISVA NGIALSTDEK VLWVTETTAN DATA SEQUENCE RLHRIALEDD GVTIQPFGAT IPYYFTGHEG PDSCCIDSDD NLYVAXYGQG DATA SEQUENCE RVLVFNKRGY PIGQILIPGR DEGHXLRSTH PQFIPGTNQL IICSNDIEXG DATA SEQUENCE GGSXLYTVNG FAKGHQSFQF Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.022 176.000 0.037 0.000 1.003 5 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 5 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 6 Q N 1.719 121.535 119.800 0.027 0.000 3.254 6 Q HA 0.163 4.490 4.340 -0.021 0.000 0.315 6 Q C -0.947 175.059 176.000 0.010 0.000 1.405 6 Q CA 0.470 56.283 55.803 0.016 0.000 0.966 6 Q CB 0.121 28.857 28.738 -0.003 0.000 1.706 6 Q HN 0.172 nan 8.270 nan 0.000 0.525 7 D N 1.750 122.162 120.400 0.021 0.000 2.722 7 D HA 0.179 4.806 4.640 -0.021 0.000 0.239 7 D C -0.202 176.110 176.300 0.020 0.000 1.249 7 D CA -0.250 53.764 54.000 0.024 0.000 0.830 7 D CB 0.102 40.920 40.800 0.031 0.000 1.025 7 D HN 0.501 nan 8.370 nan 0.000 0.486 8 L N -1.598 119.627 121.223 0.003 0.000 2.479 8 L HA 0.583 4.911 4.340 -0.021 0.000 0.249 8 L C -1.828 175.025 176.870 -0.028 0.000 1.178 8 L CA -2.253 52.584 54.840 -0.005 0.000 0.811 8 L CB -0.643 41.406 42.059 -0.017 0.000 1.187 8 L HN -0.162 nan 8.230 nan 0.000 0.480 9 P HA 0.083 nan 4.420 nan 0.000 0.265 9 P C -0.902 176.314 177.300 -0.140 0.000 1.187 9 P CA 0.392 63.462 63.100 -0.051 0.000 0.766 9 P CB 0.584 32.259 31.700 -0.042 0.000 0.820 10 T N 3.019 117.447 114.554 -0.209 0.000 2.900 10 T HA 0.490 4.827 4.350 -0.021 0.000 0.295 10 T C -0.392 173.890 174.700 -0.696 0.000 1.044 10 T CA -0.605 61.195 62.100 -0.501 0.000 0.995 10 T CB 0.792 69.228 68.868 -0.721 0.000 1.072 10 T HN 0.125 nan 8.240 nan 0.000 0.473 11 L N 2.887 123.604 121.223 -0.844 0.000 2.275 11 L HA 0.587 4.914 4.340 -0.021 0.000 0.288 11 L C -0.993 175.229 176.870 -1.080 0.000 1.046 11 L CA -0.589 53.672 54.840 -0.964 0.000 0.805 11 L CB 0.476 41.653 42.059 -1.471 0.000 1.193 11 L HN 0.545 nan 8.230 nan 0.000 0.426 12 F N 1.013 120.762 119.950 -0.336 0.000 2.556 12 F HA 0.340 4.854 4.527 -0.021 0.000 0.327 12 F C -0.061 175.801 175.800 0.104 0.000 1.059 12 F CA -0.589 57.342 58.000 -0.115 0.000 0.953 12 F CB 1.015 40.001 39.000 -0.023 0.000 1.227 12 F HN 0.200 nan 8.300 nan 0.000 0.478 13 Y N 1.322 121.897 120.300 0.458 0.000 2.724 13 Y HA 0.253 4.790 4.550 -0.022 0.000 0.354 13 Y C 0.466 176.487 175.900 0.201 0.000 1.270 13 Y CA -0.504 57.782 58.100 0.309 0.000 1.902 13 Y CB -0.360 38.221 38.460 0.201 0.000 1.981 13 Y HN 0.449 nan 8.280 nan 0.000 0.428 14 S N -0.679 115.214 115.700 0.322 0.000 2.607 14 S HA 0.857 5.314 4.470 -0.021 0.000 0.303 14 S C 0.660 175.346 174.600 0.143 0.000 1.086 14 S CA -0.345 57.967 58.200 0.187 0.000 0.995 14 S CB 1.833 65.112 63.200 0.132 0.000 1.084 14 S HN 0.801 nan 8.310 nan 0.000 0.507 15 G N 2.438 111.291 108.800 0.089 0.000 2.614 15 G HA2 -0.321 3.626 3.960 -0.021 0.000 0.303 15 G HA3 -0.321 3.626 3.960 -0.021 0.000 0.303 15 G C 0.601 175.537 174.900 0.059 0.000 1.270 15 G CA 0.527 45.664 45.100 0.063 0.000 0.988 15 G HN 0.748 nan 8.290 nan 0.000 0.551 16 K N 0.591 121.021 120.400 0.049 0.000 2.442 16 K HA 0.049 4.356 4.320 -0.021 0.000 0.198 16 K C 2.785 179.407 176.600 0.036 0.000 1.042 16 K CA 1.288 57.594 56.287 0.031 0.000 0.958 16 K CB -0.384 32.133 32.500 0.028 0.000 0.766 16 K HN 0.326 nan 8.250 nan 0.000 0.474 17 S N 1.031 116.781 115.700 0.083 0.000 2.481 17 S HA -0.046 4.411 4.470 -0.021 0.000 0.231 17 S C 1.467 176.141 174.600 0.122 0.000 0.996 17 S CA 0.515 58.774 58.200 0.099 0.000 0.942 17 S CB -0.109 63.236 63.200 0.241 0.000 0.768 17 S HN 0.431 nan 8.310 nan 0.000 0.520 18 N N 0.789 119.561 118.700 0.119 0.000 2.280 18 N HA 0.094 4.821 4.740 -0.021 0.000 0.192 18 N C 0.207 175.698 175.510 -0.031 0.000 1.109 18 N CA -0.130 52.964 53.050 0.075 0.000 0.855 18 N CB 0.284 38.826 38.487 0.091 0.000 0.974 18 N HN 0.169 nan 8.380 nan 0.000 0.482 19 S N -0.582 115.095 115.700 -0.039 0.000 2.601 19 S HA 0.422 4.880 4.470 -0.021 0.000 0.271 19 S C 1.161 175.681 174.600 -0.134 0.000 1.305 19 S CA -0.284 57.865 58.200 -0.085 0.000 1.022 19 S CB 1.618 64.767 63.200 -0.085 0.000 0.940 19 S HN 0.289 nan 8.310 nan 0.000 0.525 20 A N 2.957 125.682 122.820 -0.160 0.000 1.929 20 A HA 0.144 4.451 4.320 -0.021 0.000 0.216 20 A C 1.001 178.357 177.584 -0.379 0.000 1.176 20 A CA 1.364 53.289 52.037 -0.187 0.000 0.628 20 A CB -0.415 18.501 19.000 -0.140 0.000 0.816 20 A HN 1.516 nan 8.150 nan 0.000 0.444 21 V N -2.604 117.004 119.914 -0.509 0.000 2.502 21 V HA 0.331 4.438 4.120 -0.021 0.000 0.261 21 V C -3.004 172.704 176.094 -0.643 0.000 0.996 21 V CA -2.086 59.555 62.300 -1.097 0.000 1.095 21 V CB 0.420 31.798 31.823 -0.740 0.000 1.325 21 V HN 0.251 nan 8.190 nan 0.000 0.574 22 P HA 0.309 nan 4.420 nan 0.000 0.268 22 P C -0.267 177.075 177.300 0.069 0.000 1.204 22 P CA 0.314 63.362 63.100 -0.086 0.000 0.768 22 P CB 1.567 33.253 31.700 -0.024 0.000 0.842 23 I N 5.394 126.000 120.570 0.061 0.000 2.307 23 I HA 0.439 4.596 4.170 -0.021 0.000 0.287 23 I C 0.597 176.765 176.117 0.085 0.000 1.054 23 I CA -0.305 61.057 61.300 0.104 0.000 1.218 23 I CB 0.390 38.431 38.000 0.068 0.000 1.398 23 I HN 0.345 nan 8.210 nan 0.000 0.475 24 I N 3.722 124.357 120.570 0.109 0.000 2.908 24 I HA 0.353 4.511 4.170 -0.021 0.000 0.300 24 I C -0.875 175.299 176.117 0.096 0.000 1.385 24 I CA -0.129 61.221 61.300 0.082 0.000 1.004 24 I CB 2.362 40.402 38.000 0.066 0.000 1.309 24 I HN 0.337 nan 8.210 nan 0.000 0.449 25 S N 3.359 119.103 115.700 0.073 0.000 2.617 25 S HA 0.312 4.769 4.470 -0.021 0.000 0.283 25 S C 0.696 175.340 174.600 0.074 0.000 1.189 25 S CA -0.653 57.593 58.200 0.078 0.000 1.036 25 S CB 1.741 64.974 63.200 0.055 0.000 1.014 25 S HN 0.696 nan 8.310 nan 0.000 0.522 26 E N 1.379 121.635 120.200 0.093 0.000 2.130 26 E HA -0.182 4.155 4.350 -0.021 0.000 0.196 26 E C 1.945 178.573 176.600 0.045 0.000 0.998 26 E CA 1.614 58.059 56.400 0.076 0.000 0.806 26 E CB -0.206 29.562 29.700 0.113 0.000 0.738 26 E HN 0.711 nan 8.360 nan 0.000 0.459 27 S N 0.616 116.343 115.700 0.044 0.000 2.474 27 S HA -0.127 4.330 4.470 -0.021 0.000 0.235 27 S C 1.464 176.079 174.600 0.026 0.000 0.997 27 S CA 0.975 59.194 58.200 0.032 0.000 0.949 27 S CB -0.017 63.201 63.200 0.030 0.000 0.766 27 S HN 0.170 nan 8.310 nan 0.000 0.517 28 E N 0.429 120.646 120.200 0.029 0.000 2.481 28 E HA 0.388 4.725 4.350 -0.021 0.000 0.198 28 E C -0.109 176.506 176.600 0.025 0.000 1.027 28 E CA -0.275 56.141 56.400 0.026 0.000 0.900 28 E CB 0.152 29.870 29.700 0.029 0.000 0.993 28 E HN 0.495 nan 8.360 nan 0.000 0.482 29 L N 1.998 123.232 121.223 0.018 0.000 2.506 29 L HA -0.010 4.317 4.340 -0.021 0.000 0.281 29 L C 0.804 177.685 176.870 0.017 0.000 1.228 29 L CA 0.059 54.904 54.840 0.009 0.000 0.850 29 L CB 0.320 42.365 42.059 -0.023 0.000 1.110 29 L HN 0.206 nan 8.230 nan 0.000 0.496 30 Q N 2.283 122.105 119.800 0.036 0.000 2.247 30 Q HA 0.041 4.368 4.340 -0.021 0.000 0.288 30 Q C -1.018 174.989 176.000 0.011 0.000 1.079 30 Q CA 0.312 56.141 55.803 0.044 0.000 0.932 30 Q CB 0.475 29.265 28.738 0.087 0.000 1.133 30 Q HN 0.605 nan 8.270 nan 0.000 0.377 31 T N 5.901 120.456 114.554 0.002 0.000 2.863 31 T HA 0.677 5.015 4.350 -0.021 0.000 0.285 31 T C -0.385 174.301 174.700 -0.023 0.000 1.009 31 T CA -0.666 61.424 62.100 -0.017 0.000 0.989 31 T CB 0.854 69.716 68.868 -0.010 0.000 1.004 31 T HN 0.657 nan 8.240 nan 0.000 0.455 32 I N -1.378 119.166 120.570 -0.042 0.000 2.969 32 I HA 0.747 4.904 4.170 -0.021 0.000 0.307 32 I C -0.923 175.169 176.117 -0.042 0.000 1.149 32 I CA -0.987 60.288 61.300 -0.041 0.000 1.008 32 I CB 2.571 40.529 38.000 -0.070 0.000 1.232 32 I HN 0.360 nan 8.210 nan 0.000 0.435 33 T N 3.132 117.668 114.554 -0.030 0.000 2.771 33 T HA 0.657 4.995 4.350 -0.021 0.000 0.281 33 T C 0.209 174.898 174.700 -0.018 0.000 0.982 33 T CA -0.350 61.732 62.100 -0.031 0.000 0.978 33 T CB 1.370 70.228 68.868 -0.017 0.000 0.930 33 T HN 0.823 nan 8.240 nan 0.000 0.447 34 A N 3.637 126.439 122.820 -0.030 0.000 2.425 34 A HA 0.410 4.717 4.320 -0.021 0.000 0.242 34 A C 0.302 177.968 177.584 0.138 0.000 1.077 34 A CA -0.275 51.780 52.037 0.030 0.000 0.781 34 A CB 0.231 19.245 19.000 0.024 0.000 1.020 34 A HN 0.834 nan 8.150 nan 0.000 0.494 35 E N 1.020 121.325 120.200 0.175 0.000 2.202 35 E HA 0.394 4.731 4.350 -0.021 0.000 0.272 35 E C -2.596 174.144 176.600 0.233 0.000 0.951 35 E CA -2.002 54.514 56.400 0.194 0.000 0.813 35 E CB 1.201 30.967 29.700 0.110 0.000 1.151 35 E HN 0.397 nan 8.360 nan 0.000 0.398 36 P HA -0.090 nan 4.420 nan 0.000 0.265 36 P C -0.787 176.528 177.300 0.025 0.000 1.193 36 P CA 0.330 63.355 63.100 -0.125 0.000 0.765 36 P CB 0.434 32.066 31.700 -0.114 0.000 0.823 37 W N 5.090 126.249 121.300 -0.236 0.000 3.298 37 W HA 0.366 5.014 4.660 -0.021 0.000 0.239 37 W C -0.980 175.455 176.519 -0.139 0.000 1.082 37 W CA 0.468 57.730 57.345 -0.137 0.000 1.711 37 W CB 0.709 30.112 29.460 -0.095 0.000 0.944 37 W HN 0.119 nan 8.180 nan 0.000 0.712 38 L N 2.494 123.617 121.223 -0.167 0.000 2.710 38 L HA 0.261 4.588 4.340 -0.021 0.000 0.262 38 L C -1.137 175.602 176.870 -0.219 0.000 0.940 38 L CA -0.261 54.383 54.840 -0.326 0.000 0.944 38 L CB 1.461 43.187 42.059 -0.556 0.000 1.348 38 L HN -0.003 nan 8.230 nan 0.000 0.425 39 E N 4.311 124.384 120.200 -0.212 0.000 2.290 39 E HA 0.170 4.508 4.350 -0.021 0.000 0.277 39 E C 0.511 177.006 176.600 -0.174 0.000 1.035 39 E CA -0.532 55.762 56.400 -0.177 0.000 0.873 39 E CB 0.989 30.604 29.700 -0.142 0.000 1.029 39 E HN 0.589 nan 8.360 nan 0.000 0.419 40 I N 2.252 122.709 120.570 -0.189 0.000 2.852 40 I HA 0.011 4.169 4.170 -0.021 0.000 0.264 40 I C 0.947 176.963 176.117 -0.169 0.000 1.179 40 I CA 0.719 61.869 61.300 -0.249 0.000 1.480 40 I CB -0.320 37.432 38.000 -0.413 0.000 1.111 40 I HN 0.369 nan 8.210 nan 0.000 0.441 41 S N -0.371 115.261 115.700 -0.113 0.000 2.586 41 S HA 0.255 4.712 4.470 -0.021 0.000 0.277 41 S C 0.304 174.884 174.600 -0.033 0.000 1.131 41 S CA -0.630 57.540 58.200 -0.050 0.000 0.848 41 S CB 1.148 64.338 63.200 -0.018 0.000 1.091 41 S HN -0.025 nan 8.310 nan 0.000 0.453 42 K N 1.509 121.901 120.400 -0.013 0.000 2.365 42 K HA 0.140 4.447 4.320 -0.021 0.000 0.197 42 K C 0.707 177.316 176.600 0.014 0.000 1.042 42 K CA 0.342 56.626 56.287 -0.005 0.000 0.987 42 K CB -0.244 32.255 32.500 -0.002 0.000 0.779 42 K HN 0.441 nan 8.250 nan 0.000 0.484 43 K N 1.006 121.420 120.400 0.022 0.000 2.154 43 K HA 0.189 4.496 4.320 -0.021 0.000 0.264 43 K C -0.036 176.593 176.600 0.048 0.000 1.008 43 K CA -0.162 56.151 56.287 0.042 0.000 0.937 43 K CB 0.898 33.430 32.500 0.053 0.000 1.002 43 K HN 0.051 nan 8.250 nan 0.000 0.469 44 G N 3.910 112.751 108.800 0.069 0.000 2.394 44 G HA2 0.356 4.303 3.960 -0.021 0.000 0.298 44 G HA3 0.356 4.303 3.960 -0.021 0.000 0.298 44 G C -0.629 174.329 174.900 0.096 0.000 1.087 44 G CA -0.417 44.732 45.100 0.082 0.000 1.035 44 G HN 0.410 nan 8.290 nan 0.000 0.420 45 L N 1.618 122.874 121.223 0.055 0.000 2.346 45 L HA 0.350 4.677 4.340 -0.021 0.000 0.274 45 L C 0.179 177.023 176.870 -0.043 0.000 1.007 45 L CA -1.078 53.783 54.840 0.035 0.000 0.818 45 L CB 2.493 44.572 42.059 0.034 0.000 1.284 45 L HN 0.409 nan 8.230 nan 0.000 0.424 46 Q N 3.100 122.790 119.800 -0.183 0.000 3.026 46 Q HA 0.284 4.612 4.340 -0.021 0.000 0.258 46 Q C -0.729 175.159 176.000 -0.187 0.000 1.388 46 Q CA 0.052 55.667 55.803 -0.314 0.000 1.000 46 Q CB -0.327 27.833 28.738 -0.963 0.000 1.634 46 Q HN 0.436 nan 8.270 nan 0.000 0.571 47 L N 2.029 123.199 121.223 -0.088 0.000 2.514 47 L HA 0.159 4.487 4.340 -0.021 0.000 0.280 47 L C 0.664 177.513 176.870 -0.035 0.000 1.223 47 L CA 0.617 55.418 54.840 -0.065 0.000 0.864 47 L CB 0.259 42.278 42.059 -0.067 0.000 1.118 47 L HN 0.538 nan 8.230 nan 0.000 0.494 48 E N 0.552 120.731 120.200 -0.035 0.000 2.435 48 E HA 0.243 4.580 4.350 -0.021 0.000 0.277 48 E C -0.188 176.353 176.600 -0.099 0.000 1.106 48 E CA 0.097 56.489 56.400 -0.014 0.000 0.868 48 E CB 1.762 31.451 29.700 -0.018 0.000 1.454 48 E HN 0.639 nan 8.360 nan 0.000 0.452 49 G N 1.496 110.179 108.800 -0.196 0.000 2.338 49 G HA2 -0.262 3.685 3.960 -0.021 0.000 0.296 49 G HA3 -0.262 3.685 3.960 -0.021 0.000 0.296 49 G C 0.142 174.786 174.900 -0.427 0.000 1.040 49 G CA 0.847 45.728 45.100 -0.365 0.000 1.004 49 G HN 0.189 nan 8.290 nan 0.000 0.509 50 L N -0.002 120.834 121.223 -0.646 0.000 2.485 50 L HA 0.342 4.670 4.340 -0.021 0.000 0.275 50 L C 0.856 177.588 176.870 -0.231 0.000 1.207 50 L CA 0.097 54.727 54.840 -0.349 0.000 0.855 50 L CB 0.647 42.570 42.059 -0.227 0.000 1.114 50 L HN 0.443 nan 8.230 nan 0.000 0.485 51 N N 1.935 120.543 118.700 -0.153 0.000 2.827 51 N HA 0.286 5.013 4.740 -0.021 0.000 0.248 51 N C -1.641 173.893 175.510 0.040 0.000 1.074 51 N CA -0.551 52.521 53.050 0.036 0.000 1.042 51 N CB 1.246 39.767 38.487 0.057 0.000 1.684 51 N HN 0.184 nan 8.380 nan 0.000 0.542 52 F N 1.446 121.538 119.950 0.237 0.000 2.397 52 F HA 0.275 4.789 4.527 -0.021 0.000 0.331 52 F C 0.997 176.945 175.800 0.247 0.000 1.090 52 F CA -0.376 57.804 58.000 0.300 0.000 1.065 52 F CB 0.882 40.091 39.000 0.348 0.000 1.184 52 F HN 0.445 nan 8.300 nan 0.000 0.499 53 D N 0.567 121.258 120.400 0.485 0.000 2.451 53 D HA 0.194 4.821 4.640 -0.021 0.000 0.259 53 D C 1.173 177.654 176.300 0.303 0.000 1.201 53 D CA -0.662 53.511 54.000 0.287 0.000 1.028 53 D CB 0.449 41.478 40.800 0.383 0.000 1.095 53 D HN 0.512 nan 8.370 nan 0.000 0.539 54 R N -1.137 119.464 120.500 0.169 0.000 2.159 54 R HA -0.176 4.151 4.340 -0.021 0.000 0.237 54 R C 1.285 177.761 176.300 0.293 0.000 1.131 54 R CA 1.336 57.597 56.100 0.269 0.000 0.982 54 R CB -0.037 30.340 30.300 0.127 0.000 0.868 54 R HN 0.390 nan 8.270 nan 0.000 0.453 55 Q N -1.010 118.936 119.800 0.243 0.000 2.444 55 Q HA 0.158 4.486 4.340 -0.021 0.000 0.206 55 Q C 0.765 176.895 176.000 0.217 0.000 0.948 55 Q CA 0.831 56.752 55.803 0.196 0.000 0.946 55 Q CB 0.809 29.644 28.738 0.163 0.000 1.027 55 Q HN 0.577 nan 8.270 nan 0.000 0.513 56 G N -0.392 108.595 108.800 0.312 0.000 2.136 56 G HA2 -0.242 3.706 3.960 -0.021 0.000 0.242 56 G HA3 -0.242 3.706 3.960 -0.021 0.000 0.242 56 G C -0.206 174.944 174.900 0.417 0.000 0.989 56 G CA -0.167 45.125 45.100 0.319 0.000 0.682 56 G HN 0.179 nan 8.290 nan 0.000 0.522 57 Q N -0.162 119.853 119.800 0.357 0.000 2.259 57 Q HA 0.509 4.837 4.340 -0.021 0.000 0.249 57 Q C 0.337 176.414 176.000 0.127 0.000 0.914 57 Q CA -0.726 55.199 55.803 0.203 0.000 0.904 57 Q CB 1.860 30.622 28.738 0.039 0.000 1.213 57 Q HN 0.329 nan 8.270 nan 0.000 0.428 58 L N 3.604 124.759 121.223 -0.115 0.000 2.290 58 L HA 0.419 4.747 4.340 -0.021 0.000 0.284 58 L C -1.226 175.377 176.870 -0.445 0.000 1.078 58 L CA -0.077 54.466 54.840 -0.495 0.000 0.815 58 L CB -0.106 41.671 42.059 -0.470 0.000 1.162 58 L HN 0.489 nan 8.230 nan 0.000 0.435 59 F N 5.960 125.767 119.950 -0.237 0.000 2.480 59 F HA 0.670 5.184 4.527 -0.021 0.000 0.329 59 F C 0.401 176.120 175.800 -0.135 0.000 1.091 59 F CA -0.447 57.490 58.000 -0.105 0.000 0.972 59 F CB 1.782 40.752 39.000 -0.049 0.000 1.150 59 F HN 0.470 nan 8.300 nan 0.000 0.467 60 L N 1.785 123.091 121.223 0.138 0.000 2.801 60 L HA 0.924 5.251 4.340 -0.021 0.000 0.264 60 L C -2.018 174.957 176.870 0.174 0.000 1.086 60 L CA -1.333 53.542 54.840 0.058 0.000 0.920 60 L CB 2.171 44.206 42.059 -0.041 0.000 1.529 60 L HN 0.519 nan 8.230 nan 0.000 0.399 61 L N -1.904 119.396 121.223 0.129 0.000 2.654 61 L HA 0.779 5.106 4.340 -0.021 0.000 0.257 61 L C -1.864 175.094 176.870 0.147 0.000 1.093 61 L CA -0.453 54.503 54.840 0.194 0.000 0.903 61 L CB 1.363 43.443 42.059 0.035 0.000 1.520 61 L HN 0.778 nan 8.230 nan 0.000 0.402 62 D N -0.309 120.185 120.400 0.157 0.000 2.505 62 D HA 0.362 4.989 4.640 -0.021 0.000 0.249 62 D C 0.391 176.679 176.300 -0.020 0.000 1.082 62 D CA -0.543 53.486 54.000 0.049 0.000 0.839 62 D CB 2.408 43.285 40.800 0.129 0.000 1.317 62 D HN 0.357 nan 8.370 nan 0.000 0.497 63 V N 2.672 122.498 119.914 -0.147 0.000 2.255 63 V HA -0.254 3.853 4.120 -0.021 0.000 0.247 63 V C 2.203 178.364 176.094 0.111 0.000 1.051 63 V CA 1.498 63.746 62.300 -0.087 0.000 1.018 63 V CB -0.924 30.780 31.823 -0.198 0.000 0.641 63 V HN 0.606 nan 8.190 nan 0.000 0.445 64 F N 0.170 120.169 119.950 0.081 0.000 2.171 64 F HA -0.145 4.369 4.527 -0.022 0.000 0.300 64 F C 2.502 178.328 175.800 0.044 0.000 1.090 64 F CA 1.372 59.416 58.000 0.072 0.000 1.293 64 F CB -0.109 38.943 39.000 0.086 0.000 1.013 64 F HN 0.222 nan 8.300 nan 0.000 0.486 65 E N -0.798 119.528 120.200 0.211 0.000 2.431 65 E HA 0.134 4.471 4.350 -0.021 0.000 0.200 65 E C 1.591 178.219 176.600 0.046 0.000 0.995 65 E CA 0.419 56.887 56.400 0.114 0.000 0.915 65 E CB 0.598 30.359 29.700 0.102 0.000 0.930 65 E HN 0.391 nan 8.360 nan 0.000 0.496 66 G N 2.203 111.026 108.800 0.039 0.000 2.162 66 G HA2 -0.252 3.695 3.960 -0.021 0.000 0.260 66 G HA3 -0.252 3.695 3.960 -0.021 0.000 0.260 66 G C 0.014 174.857 174.900 -0.095 0.000 0.976 66 G CA 0.031 45.123 45.100 -0.014 0.000 0.655 66 G HN 0.152 nan 8.290 nan 0.000 0.533 67 N N 0.101 118.728 118.700 -0.122 0.000 2.492 67 N HA 0.350 5.078 4.740 -0.021 0.000 0.260 67 N C 0.320 175.566 175.510 -0.440 0.000 1.215 67 N CA 0.471 53.310 53.050 -0.351 0.000 0.923 67 N CB 0.784 38.972 38.487 -0.497 0.000 1.092 67 N HN 0.338 nan 8.380 nan 0.000 0.448 68 I N 2.662 122.852 120.570 -0.634 0.000 2.418 68 I HA 0.308 4.465 4.170 -0.021 0.000 0.287 68 I C -0.756 175.079 176.117 -0.469 0.000 1.008 68 I CA -0.594 60.419 61.300 -0.479 0.000 1.104 68 I CB 0.689 38.239 38.000 -0.750 0.000 1.264 68 I HN 0.197 nan 8.210 nan 0.000 0.438 69 F N 5.059 124.961 119.950 -0.081 0.000 2.458 69 F HA 0.530 5.044 4.527 -0.021 0.000 0.330 69 F C 0.246 175.967 175.800 -0.132 0.000 1.082 69 F CA -0.825 57.125 58.000 -0.083 0.000 0.995 69 F CB 1.377 40.323 39.000 -0.090 0.000 1.170 69 F HN 0.262 nan 8.300 nan 0.000 0.478 70 K N 3.616 123.991 120.400 -0.041 0.000 2.413 70 K HA 0.693 5.001 4.320 -0.021 0.000 0.257 70 K C -1.587 174.877 176.600 -0.227 0.000 0.946 70 K CA -0.324 55.715 56.287 -0.414 0.000 0.823 70 K CB 1.133 33.343 32.500 -0.484 0.000 1.109 70 K HN 0.701 nan 8.250 nan 0.000 0.427 71 I N 2.845 123.265 120.570 -0.249 0.000 2.569 71 I HA 0.224 4.382 4.170 -0.021 0.000 0.296 71 I C -0.368 175.711 176.117 -0.064 0.000 1.028 71 I CA -1.117 60.113 61.300 -0.116 0.000 1.082 71 I CB 1.914 39.874 38.000 -0.066 0.000 1.264 71 I HN 0.563 nan 8.210 nan 0.000 0.429 72 N N 7.821 126.501 118.700 -0.032 0.000 2.462 72 N HA 0.225 4.952 4.740 -0.021 0.000 0.242 72 N C -1.758 173.791 175.510 0.065 0.000 1.010 72 N CA -1.984 51.079 53.050 0.022 0.000 0.939 72 N CB 1.572 40.058 38.487 -0.003 0.000 1.127 72 N HN 0.330 nan 8.380 nan 0.000 0.509 73 P HA -0.144 nan 4.420 nan 0.000 0.221 73 P C 0.743 178.172 177.300 0.216 0.000 1.145 73 P CA 1.060 64.388 63.100 0.379 0.000 0.795 73 P CB 0.733 32.753 31.700 0.533 0.000 0.775 74 E N 0.683 120.954 120.200 0.118 0.000 2.021 74 E HA -0.098 4.239 4.350 -0.021 0.000 0.189 74 E C 2.036 178.637 176.600 0.001 0.000 0.980 74 E CA 2.081 58.521 56.400 0.067 0.000 0.803 74 E CB -0.868 28.865 29.700 0.056 0.000 0.766 74 E HN 0.205 nan 8.360 nan 0.000 0.449 75 T N -2.193 112.348 114.554 -0.020 0.000 3.081 75 T HA 0.144 4.482 4.350 -0.021 0.000 0.255 75 T C 0.554 175.189 174.700 -0.109 0.000 1.113 75 T CA 0.433 62.501 62.100 -0.053 0.000 1.082 75 T CB -0.173 68.673 68.868 -0.036 0.000 0.939 75 T HN 0.235 nan 8.240 nan 0.000 0.506 76 K N 1.131 121.443 120.400 -0.147 0.000 3.230 76 K HA -0.168 4.139 4.320 -0.021 0.000 0.285 76 K C -0.033 176.462 176.600 -0.176 0.000 1.196 76 K CA 0.788 56.925 56.287 -0.250 0.000 0.838 76 K CB -1.508 30.773 32.500 -0.365 0.000 1.262 76 K HN 0.833 nan 8.250 nan 0.000 0.492 77 E N 1.357 121.492 120.200 -0.108 0.000 2.313 77 E HA 0.273 4.610 4.350 -0.021 0.000 0.276 77 E C -0.480 176.079 176.600 -0.068 0.000 1.031 77 E CA -0.361 55.993 56.400 -0.076 0.000 0.857 77 E CB 0.648 30.319 29.700 -0.048 0.000 1.040 77 E HN 0.210 nan 8.360 nan 0.000 0.408 78 I N 4.465 125.007 120.570 -0.046 0.000 2.354 78 I HA 0.314 4.471 4.170 -0.021 0.000 0.292 78 I C -0.033 176.100 176.117 0.028 0.000 0.989 78 I CA -0.687 60.609 61.300 -0.005 0.000 1.188 78 I CB 1.463 39.470 38.000 0.012 0.000 1.342 78 I HN 0.423 nan 8.210 nan 0.000 0.457 79 K N 5.296 125.717 120.400 0.035 0.000 2.340 79 K HA 0.619 4.926 4.320 -0.021 0.000 0.244 79 K C -0.518 176.090 176.600 0.013 0.000 0.973 79 K CA -1.033 55.267 56.287 0.021 0.000 0.828 79 K CB 2.499 34.999 32.500 -0.000 0.000 1.226 79 K HN 0.402 nan 8.250 nan 0.000 0.437 80 R N 2.169 122.649 120.500 -0.035 0.000 2.651 80 R HA 0.169 4.496 4.340 -0.021 0.000 0.282 80 R C -1.715 174.548 176.300 -0.061 0.000 1.565 80 R CA -1.499 54.511 56.100 -0.150 0.000 1.661 80 R CB 0.406 30.583 30.300 -0.204 0.000 1.189 80 R HN 0.473 nan 8.270 nan 0.000 0.621 81 P HA -0.190 nan 4.420 nan 0.000 0.217 81 P C -0.012 177.489 177.300 0.335 0.000 1.158 81 P CA 1.581 64.811 63.100 0.216 0.000 0.887 81 P CB 0.064 31.999 31.700 0.391 0.000 0.792 82 F N -4.521 115.412 119.950 -0.029 0.000 3.122 82 F HA 0.619 5.133 4.527 -0.021 0.000 0.325 82 F C -1.906 173.862 175.800 -0.053 0.000 1.162 82 F CA -1.460 56.521 58.000 -0.032 0.000 0.876 82 F CB 0.779 39.779 39.000 0.001 0.000 1.429 82 F HN -0.375 nan 8.300 nan 0.000 0.484 83 V N 1.352 121.312 119.914 0.076 0.000 2.656 83 V HA 0.521 4.628 4.120 -0.021 0.000 0.307 83 V C -0.181 175.979 176.094 0.110 0.000 1.051 83 V CA -0.841 61.427 62.300 -0.055 0.000 0.893 83 V CB 1.593 33.399 31.823 -0.028 0.000 0.999 83 V HN 0.949 nan 8.190 nan 0.000 0.426 84 S N 2.693 118.409 115.700 0.026 0.000 2.549 84 S HA 0.029 4.487 4.470 -0.021 0.000 0.286 84 S C 1.195 175.781 174.600 -0.024 0.000 1.314 84 S CA -0.089 58.167 58.200 0.093 0.000 1.062 84 S CB 0.115 63.347 63.200 0.054 0.000 0.865 84 S HN 0.956 nan 8.310 nan 0.000 0.498 85 H N 2.887 121.833 119.070 -0.207 0.000 2.539 85 H HA 0.380 4.923 4.556 -0.021 0.000 0.269 85 H C -0.212 174.935 175.328 -0.300 0.000 0.980 85 H CA -0.279 55.620 56.048 -0.249 0.000 1.152 85 H CB 0.041 29.613 29.762 -0.316 0.000 1.407 85 H HN 0.291 nan 8.280 nan 0.000 0.564 86 K N 1.403 121.348 120.400 -0.758 0.000 2.156 86 K HA 0.579 4.886 4.320 -0.021 0.000 0.254 86 K C -0.225 176.151 176.600 -0.373 0.000 0.950 86 K CA -0.776 55.067 56.287 -0.739 0.000 0.849 86 K CB 2.504 34.138 32.500 -1.444 0.000 1.100 86 K HN 0.222 nan 8.250 nan 0.000 0.434 87 A N 2.671 125.338 122.820 -0.254 0.000 2.401 87 A HA 0.191 4.499 4.320 -0.021 0.000 0.259 87 A C 0.076 177.645 177.584 -0.026 0.000 1.103 87 A CA -0.158 51.811 52.037 -0.114 0.000 0.789 87 A CB -0.276 18.653 19.000 -0.118 0.000 1.035 87 A HN 0.838 nan 8.150 nan 0.000 0.491 88 N N 0.320 119.033 118.700 0.021 0.000 2.671 88 N HA -0.104 4.623 4.740 -0.021 0.000 0.261 88 N C -2.675 172.912 175.510 0.129 0.000 1.053 88 N CA 1.016 54.131 53.050 0.107 0.000 0.732 88 N CB -1.416 37.126 38.487 0.093 0.000 0.887 88 N HN 0.579 nan 8.380 nan 0.000 0.546 89 P HA 0.191 nan 4.420 nan 0.000 0.275 89 P C 0.179 177.501 177.300 0.037 0.000 1.227 89 P CA -0.099 63.065 63.100 0.106 0.000 0.781 89 P CB 1.330 33.072 31.700 0.070 0.000 0.906 90 A N 2.347 125.170 122.820 0.005 0.000 2.312 90 A HA 0.618 4.925 4.320 -0.021 0.000 0.215 90 A C 0.698 178.261 177.584 -0.036 0.000 1.256 90 A CA 0.582 52.593 52.037 -0.044 0.000 0.966 90 A CB 0.181 19.117 19.000 -0.106 0.000 1.053 90 A HN 0.683 nan 8.150 nan 0.000 0.510 91 A N -0.475 122.318 122.820 -0.045 0.000 2.594 91 A HA 0.723 5.031 4.320 -0.021 0.000 0.295 91 A C -1.494 176.039 177.584 -0.085 0.000 1.071 91 A CA -0.344 51.666 52.037 -0.046 0.000 0.685 91 A CB 0.801 19.807 19.000 0.009 0.000 1.285 91 A HN 0.247 nan 8.150 nan 0.000 0.405 92 I N 1.108 121.628 120.570 -0.083 0.000 2.447 92 I HA 0.434 4.591 4.170 -0.021 0.000 0.287 92 I C -0.783 175.314 176.117 -0.033 0.000 1.023 92 I CA -0.667 60.587 61.300 -0.076 0.000 1.083 92 I CB 2.210 40.171 38.000 -0.065 0.000 1.245 92 I HN 0.461 nan 8.210 nan 0.000 0.434 93 K N 6.487 126.885 120.400 -0.004 0.000 2.413 93 K HA 0.596 4.903 4.320 -0.021 0.000 0.257 93 K C -0.847 175.873 176.600 0.201 0.000 0.946 93 K CA -0.316 56.009 56.287 0.064 0.000 0.823 93 K CB 1.661 34.113 32.500 -0.079 0.000 1.109 93 K HN 0.448 nan 8.250 nan 0.000 0.427 94 I N 3.609 124.273 120.570 0.157 0.000 2.395 94 I HA 0.128 4.286 4.170 -0.021 0.000 0.289 94 I C 0.820 176.998 176.117 0.101 0.000 1.023 94 I CA -0.630 60.740 61.300 0.117 0.000 1.350 94 I CB 0.624 38.602 38.000 -0.036 0.000 1.409 94 I HN 0.537 nan 8.210 nan 0.000 0.507 95 H N 6.317 125.376 119.070 -0.018 0.000 2.603 95 H HA 0.066 4.609 4.556 -0.021 0.000 0.370 95 H C 0.767 175.817 175.328 -0.464 0.000 1.225 95 H CA 0.315 56.147 56.048 -0.361 0.000 1.410 95 H CB 1.192 30.902 29.762 -0.087 0.000 1.495 95 H HN 0.591 nan 8.280 nan 0.000 0.602 96 K N 0.875 120.739 120.400 -0.892 0.000 2.209 96 K HA -0.139 4.168 4.320 -0.021 0.000 0.204 96 K C 0.737 177.220 176.600 -0.196 0.000 1.048 96 K CA 1.719 57.533 56.287 -0.789 0.000 0.940 96 K CB 0.023 31.707 32.500 -1.360 0.000 0.729 96 K HN 0.616 nan 8.250 nan 0.000 0.451 97 D N -1.284 119.205 120.400 0.149 0.000 2.324 97 D HA 0.047 4.675 4.640 -0.021 0.000 0.235 97 D C 1.006 177.303 176.300 -0.005 0.000 1.095 97 D CA 0.715 54.722 54.000 0.012 0.000 0.871 97 D CB 0.215 40.970 40.800 -0.074 0.000 0.906 97 D HN 0.371 nan 8.370 nan 0.000 0.522 98 G N -0.021 108.781 108.800 0.002 0.000 2.225 98 G HA2 -0.349 3.599 3.960 -0.021 0.000 0.254 98 G HA3 -0.349 3.599 3.960 -0.021 0.000 0.254 98 G C 0.472 175.385 174.900 0.022 0.000 0.988 98 G CA -0.015 45.085 45.100 0.000 0.000 0.625 98 G HN 0.490 nan 8.290 nan 0.000 0.527 99 R N -0.554 119.996 120.500 0.084 0.000 2.738 99 R HA 0.572 4.899 4.340 -0.021 0.000 0.268 99 R C -0.049 176.359 176.300 0.181 0.000 1.062 99 R CA -0.272 55.891 56.100 0.104 0.000 1.158 99 R CB 0.327 30.710 30.300 0.139 0.000 1.046 99 R HN 0.133 nan 8.270 nan 0.000 0.493 100 L N 2.875 124.134 121.223 0.061 0.000 2.272 100 L HA 0.351 4.679 4.340 -0.021 0.000 0.289 100 L C -0.848 176.054 176.870 0.054 0.000 1.032 100 L CA 0.356 55.222 54.840 0.044 0.000 0.810 100 L CB 0.741 42.743 42.059 -0.094 0.000 1.205 100 L HN 0.439 nan 8.230 nan 0.000 0.422 101 F N 3.111 122.991 119.950 -0.117 0.000 2.415 101 F HA 0.534 5.048 4.527 -0.021 0.000 0.348 101 F C 0.050 175.625 175.800 -0.375 0.000 1.119 101 F CA -0.877 56.974 58.000 -0.248 0.000 1.069 101 F CB 1.507 40.359 39.000 -0.247 0.000 1.124 101 F HN 0.041 nan 8.300 nan 0.000 0.472 102 V N 3.557 123.157 119.914 -0.523 0.000 2.409 102 V HA 0.256 4.364 4.120 -0.021 0.000 0.291 102 V C -0.380 175.478 176.094 -0.393 0.000 1.020 102 V CA -0.931 61.031 62.300 -0.564 0.000 0.848 102 V CB 1.280 32.487 31.823 -1.025 0.000 0.990 102 V HN 0.825 nan 8.190 nan 0.000 0.430 103 C N 5.912 125.083 119.300 -0.215 0.000 2.452 103 C HA 0.730 5.178 4.460 -0.021 0.000 0.379 103 C C -0.177 174.799 174.990 -0.024 0.000 1.275 103 C CA -0.687 58.224 59.018 -0.177 0.000 2.056 103 C CB -0.521 27.129 27.740 -0.151 0.000 2.506 103 C HN 0.893 nan 8.230 nan 0.000 0.560 104 Y N -0.082 120.164 120.300 -0.091 0.000 2.553 104 Y HA 0.669 5.207 4.550 -0.021 0.000 0.347 104 Y C -0.120 175.775 175.900 -0.007 0.000 1.019 104 Y CA -1.295 56.782 58.100 -0.039 0.000 1.032 104 Y CB 0.530 38.989 38.460 -0.003 0.000 1.284 104 Y HN 0.415 nan 8.280 nan 0.000 0.466 105 L N 2.436 123.756 121.223 0.163 0.000 2.416 105 L HA 0.374 4.701 4.340 -0.021 0.000 0.216 105 L C 1.585 178.529 176.870 0.123 0.000 1.098 105 L CA 0.633 55.566 54.840 0.155 0.000 0.840 105 L CB -0.464 41.781 42.059 0.310 0.000 0.981 105 L HN 1.210 nan 8.230 nan 0.000 0.462 106 G N 2.015 110.894 108.800 0.132 0.000 2.561 106 G HA2 -0.420 3.528 3.960 -0.021 0.000 0.289 106 G HA3 -0.420 3.528 3.960 -0.021 0.000 0.289 106 G C 0.419 175.165 174.900 -0.256 0.000 1.169 106 G CA 0.450 45.569 45.100 0.032 0.000 0.980 106 G HN 0.487 nan 8.290 nan 0.000 0.550 107 D N 0.627 120.929 120.400 -0.163 0.000 2.328 107 D HA 0.269 4.897 4.640 -0.021 0.000 0.226 107 D C 1.383 177.624 176.300 -0.098 0.000 1.066 107 D CA 0.732 54.599 54.000 -0.223 0.000 0.861 107 D CB -0.536 40.231 40.800 -0.054 0.000 0.912 107 D HN 0.996 nan 8.370 nan 0.000 0.521 108 F N -0.850 119.177 119.950 0.128 0.000 2.748 108 F HA -0.307 4.208 4.527 -0.020 0.000 0.370 108 F C 1.554 177.443 175.800 0.147 0.000 0.620 108 F CA 0.813 58.911 58.000 0.164 0.000 1.233 108 F CB -1.225 37.875 39.000 0.166 0.000 1.708 108 F HN 0.123 nan 8.300 nan 0.000 0.298 109 K N -0.745 119.806 120.400 0.252 0.000 2.443 109 K HA 0.226 4.533 4.320 -0.021 0.000 0.200 109 K C 1.442 178.113 176.600 0.118 0.000 1.278 109 K CA 1.104 57.496 56.287 0.174 0.000 0.925 109 K CB 0.875 33.457 32.500 0.136 0.000 1.225 109 K HN 0.275 nan 8.250 nan 0.000 0.514 110 S N -0.843 114.915 115.700 0.096 0.000 2.184 110 S HA -0.081 4.377 4.470 -0.021 0.000 0.253 110 S C 1.041 175.674 174.600 0.054 0.000 0.950 110 S CA 0.003 58.238 58.200 0.057 0.000 1.541 110 S CB -0.116 63.099 63.200 0.025 0.000 1.172 110 S HN 0.110 nan 8.310 nan 0.000 0.577 111 T N 0.804 115.398 114.554 0.066 0.000 3.393 111 T HA 0.549 4.887 4.350 -0.021 0.000 0.248 111 T C 0.817 175.599 174.700 0.136 0.000 0.992 111 T CA 0.281 62.431 62.100 0.083 0.000 0.929 111 T CB -0.284 68.623 68.868 0.065 0.000 1.065 111 T HN 0.602 nan 8.240 nan 0.000 0.597 112 G N -0.705 108.131 108.800 0.060 0.000 2.531 112 G HA2 0.749 4.697 3.960 -0.021 0.000 0.313 112 G HA3 0.749 4.697 3.960 -0.021 0.000 0.313 112 G C -0.014 174.616 174.900 -0.451 0.000 1.238 112 G CA -0.400 44.627 45.100 -0.122 0.000 0.994 112 G HN 0.799 nan 8.290 nan 0.000 0.493 113 G N -1.731 106.344 108.800 -1.208 0.000 2.356 113 G HA2 0.428 4.375 3.960 -0.021 0.000 0.281 113 G HA3 0.428 4.375 3.960 -0.021 0.000 0.281 113 G C -1.804 172.465 174.900 -1.051 0.000 1.246 113 G CA -0.729 43.796 45.100 -0.958 0.000 0.889 113 G HN 0.783 nan 8.290 nan 0.000 0.486 114 I N 0.852 121.158 120.570 -0.440 0.000 2.571 114 I HA 0.541 4.699 4.170 -0.021 0.000 0.289 114 I C -0.918 175.228 176.117 0.049 0.000 1.115 114 I CA -0.727 60.440 61.300 -0.223 0.000 1.045 114 I CB 2.067 39.869 38.000 -0.329 0.000 1.238 114 I HN 0.636 nan 8.210 nan 0.000 0.424 115 F N 4.494 124.463 119.950 0.030 0.000 2.593 115 F HA 0.987 5.501 4.527 -0.021 0.000 0.320 115 F C -0.542 175.112 175.800 -0.243 0.000 1.060 115 F CA -0.797 57.171 58.000 -0.053 0.000 0.940 115 F CB 1.487 40.532 39.000 0.076 0.000 1.268 115 F HN 0.409 nan 8.300 nan 0.000 0.475 116 A N 1.562 124.298 122.820 -0.140 0.000 2.354 116 A HA 1.026 5.333 4.320 -0.021 0.000 0.321 116 A C -0.958 176.602 177.584 -0.041 0.000 1.125 116 A CA -0.271 51.486 52.037 -0.466 0.000 0.799 116 A CB 1.181 19.580 19.000 -1.001 0.000 1.293 116 A HN 1.978 nan 8.150 nan 0.000 0.452 117 A N -0.217 122.552 122.820 -0.086 0.000 2.564 117 A HA 0.794 5.101 4.320 -0.021 0.000 0.291 117 A C -0.043 177.479 177.584 -0.103 0.000 1.102 117 A CA 0.126 52.129 52.037 -0.057 0.000 0.660 117 A CB 0.158 19.167 19.000 0.015 0.000 1.283 117 A HN 1.987 nan 8.150 nan 0.000 0.430 118 T N -1.947 112.515 114.554 -0.153 0.000 2.816 118 T HA 0.383 4.720 4.350 -0.021 0.000 0.282 118 T C 0.919 175.554 174.700 -0.109 0.000 0.993 118 T CA 0.483 62.514 62.100 -0.115 0.000 0.994 118 T CB 1.042 69.846 68.868 -0.106 0.000 1.025 118 T HN 0.802 nan 8.240 nan 0.000 0.529 119 E N 0.406 120.590 120.200 -0.027 0.000 2.284 119 E HA -0.231 4.107 4.350 -0.021 0.000 0.200 119 E C 0.974 177.689 176.600 0.192 0.000 1.008 119 E CA 1.125 57.578 56.400 0.089 0.000 0.829 119 E CB -0.092 29.709 29.700 0.168 0.000 0.744 119 E HN 0.567 nan 8.360 nan 0.000 0.491 120 N N -1.056 117.638 118.700 -0.009 0.000 2.205 120 N HA 0.069 4.796 4.740 -0.021 0.000 0.201 120 N C 0.615 175.857 175.510 -0.447 0.000 1.128 120 N CA 0.771 53.795 53.050 -0.042 0.000 0.867 120 N CB 1.520 39.994 38.487 -0.022 0.000 0.996 120 N HN 0.261 nan 8.380 nan 0.000 0.503 121 G N 1.180 109.364 108.800 -1.027 0.000 2.132 121 G HA2 -0.187 3.761 3.960 -0.021 0.000 0.234 121 G HA3 -0.187 3.761 3.960 -0.021 0.000 0.234 121 G C -0.518 174.007 174.900 -0.625 0.000 0.989 121 G CA -0.187 44.007 45.100 -1.511 0.000 0.676 121 G HN 0.251 nan 8.290 nan 0.000 0.522 122 D N 0.062 120.227 120.400 -0.391 0.000 2.326 122 D HA 0.430 5.057 4.640 -0.021 0.000 0.251 122 D C 0.967 177.146 176.300 -0.201 0.000 1.023 122 D CA -0.120 53.732 54.000 -0.246 0.000 0.966 122 D CB 0.333 41.032 40.800 -0.167 0.000 1.156 122 D HN 0.341 nan 8.370 nan 0.000 0.494 123 N N -0.144 118.458 118.700 -0.162 0.000 2.758 123 N HA -0.175 4.552 4.740 -0.021 0.000 0.248 123 N C -0.478 174.954 175.510 -0.130 0.000 1.076 123 N CA -0.223 52.751 53.050 -0.127 0.000 0.696 123 N CB -1.224 37.203 38.487 -0.099 0.000 0.979 123 N HN 0.335 nan 8.380 nan 0.000 0.550 124 L N 1.604 122.720 121.223 -0.178 0.000 2.654 124 L HA -0.053 4.275 4.340 -0.021 0.000 0.271 124 L C 0.998 177.804 176.870 -0.107 0.000 1.169 124 L CA 0.787 55.521 54.840 -0.178 0.000 0.947 124 L CB -0.086 41.727 42.059 -0.410 0.000 1.232 124 L HN 0.265 nan 8.230 nan 0.000 0.486 125 Q N 1.605 121.387 119.800 -0.030 0.000 2.356 125 Q HA 0.458 4.785 4.340 -0.021 0.000 0.270 125 Q C -1.512 174.509 176.000 0.035 0.000 1.058 125 Q CA -1.101 54.692 55.803 -0.017 0.000 0.802 125 Q CB 2.433 31.150 28.738 -0.035 0.000 1.303 125 Q HN 0.337 nan 8.270 nan 0.000 0.444 126 D N 2.876 123.305 120.400 0.049 0.000 2.316 126 D HA 0.171 4.798 4.640 -0.021 0.000 0.245 126 D C 0.675 176.997 176.300 0.036 0.000 1.171 126 D CA -0.326 53.724 54.000 0.083 0.000 0.856 126 D CB 0.993 41.847 40.800 0.090 0.000 1.090 126 D HN 0.484 nan 8.370 nan 0.000 0.476 127 I N 1.871 122.428 120.570 -0.022 0.000 2.585 127 I HA 0.088 4.245 4.170 -0.021 0.000 0.254 127 I C 0.795 176.903 176.117 -0.015 0.000 1.129 127 I CA 0.841 62.094 61.300 -0.078 0.000 1.455 127 I CB -0.188 37.669 38.000 -0.238 0.000 1.111 127 I HN 0.350 nan 8.210 nan 0.000 0.433 128 I N 1.146 121.695 120.570 -0.036 0.000 2.531 128 I HA 0.158 4.315 4.170 -0.021 0.000 0.283 128 I C -0.161 175.953 176.117 -0.005 0.000 1.083 128 I CA -0.470 60.796 61.300 -0.056 0.000 1.071 128 I CB 1.927 39.787 38.000 -0.233 0.000 1.210 128 I HN 0.019 nan 8.210 nan 0.000 0.450 129 E N 4.091 124.320 120.200 0.049 0.000 2.418 129 E HA -0.059 4.278 4.350 -0.021 0.000 0.261 129 E C 0.079 176.731 176.600 0.086 0.000 1.070 129 E CA 0.014 56.465 56.400 0.085 0.000 0.931 129 E CB 1.075 30.819 29.700 0.072 0.000 0.954 129 E HN 0.583 nan 8.360 nan 0.000 0.439 130 D N 2.302 122.786 120.400 0.140 0.000 2.162 130 D HA -0.132 4.496 4.640 -0.021 0.000 0.205 130 D C 1.487 177.838 176.300 0.085 0.000 0.964 130 D CA 0.701 54.786 54.000 0.140 0.000 0.847 130 D CB -0.013 40.962 40.800 0.293 0.000 0.988 130 D HN 0.225 nan 8.370 nan 0.000 0.480 131 L N 1.186 122.451 121.223 0.070 0.000 2.209 131 L HA 0.059 4.387 4.340 -0.021 0.000 0.207 131 L C 2.319 179.205 176.870 0.026 0.000 1.094 131 L CA 1.341 56.206 54.840 0.042 0.000 0.790 131 L CB -1.172 40.907 42.059 0.034 0.000 0.932 131 L HN 0.234 nan 8.230 nan 0.000 0.447 132 S N -1.654 114.066 115.700 0.032 0.000 2.527 132 S HA -0.018 4.440 4.470 -0.021 0.000 0.222 132 S C 1.046 175.650 174.600 0.007 0.000 0.985 132 S CA 0.305 58.518 58.200 0.022 0.000 0.921 132 S CB -0.531 62.688 63.200 0.033 0.000 0.772 132 S HN 0.527 nan 8.310 nan 0.000 0.529 133 T N -2.456 112.103 114.554 0.009 0.000 2.927 133 T HA 0.812 5.150 4.350 -0.021 0.000 0.286 133 T C 0.268 174.891 174.700 -0.129 0.000 1.040 133 T CA -0.424 61.643 62.100 -0.054 0.000 1.010 133 T CB 1.704 70.638 68.868 0.110 0.000 1.177 133 T HN 0.185 nan 8.240 nan 0.000 0.546 134 A N -0.082 122.529 122.820 -0.348 0.000 2.500 134 A HA 0.476 4.784 4.320 -0.021 0.000 0.267 134 A C -0.361 177.084 177.584 -0.233 0.000 1.290 134 A CA -0.700 51.181 52.037 -0.259 0.000 0.928 134 A CB -0.694 18.156 19.000 -0.250 0.000 1.066 134 A HN 0.737 nan 8.150 nan 0.000 0.516 135 Y N -1.943 118.338 120.300 -0.033 0.000 2.316 135 Y HA 0.430 4.967 4.550 -0.022 0.000 0.324 135 Y C 0.521 176.416 175.900 -0.007 0.000 1.267 135 Y CA -0.882 57.211 58.100 -0.011 0.000 1.311 135 Y CB 0.886 39.317 38.460 -0.049 0.000 1.267 135 Y HN 0.097 nan 8.280 nan 0.000 0.516 136 C N 4.062 123.514 119.300 0.254 0.000 2.653 136 C HA 0.435 4.882 4.460 -0.021 0.000 0.291 136 C C -0.194 174.915 174.990 0.198 0.000 1.064 136 C CA -1.133 58.000 59.018 0.191 0.000 1.469 136 C CB -1.456 26.464 27.740 0.300 0.000 1.861 136 C HN 0.608 nan 8.230 nan 0.000 0.434 137 I N 2.320 122.895 120.570 0.009 0.000 2.379 137 I HA 0.110 4.267 4.170 -0.021 0.000 0.290 137 I C 0.988 177.099 176.117 -0.009 0.000 1.063 137 I CA 0.558 61.861 61.300 0.004 0.000 1.351 137 I CB 0.866 38.688 38.000 -0.297 0.000 1.410 137 I HN 0.605 nan 8.210 nan 0.000 0.505 138 D N 3.522 123.970 120.400 0.081 0.000 2.338 138 D HA 0.011 4.638 4.640 -0.021 0.000 0.208 138 D C 0.281 176.589 176.300 0.014 0.000 0.997 138 D CA 0.668 54.645 54.000 -0.037 0.000 0.880 138 D CB 0.673 41.422 40.800 -0.085 0.000 0.980 138 D HN 0.564 nan 8.370 nan 0.000 0.509 142 F N 5.062 125.085 119.950 0.122 0.000 2.412 142 F HA 0.552 5.067 4.527 -0.020 0.000 0.348 142 F C 0.762 176.543 175.800 -0.032 0.000 1.102 142 F CA 0.036 58.005 58.000 -0.051 0.000 1.196 142 F CB 0.980 39.766 39.000 -0.357 0.000 1.144 142 F HN 0.795 nan 8.300 nan 0.000 0.541 143 D N -0.595 119.901 120.400 0.160 0.000 2.432 143 D HA 0.184 4.811 4.640 -0.021 0.000 0.258 143 D C 0.954 177.200 176.300 -0.090 0.000 1.146 143 D CA -0.425 53.662 54.000 0.146 0.000 1.015 143 D CB 0.422 41.367 40.800 0.242 0.000 1.107 143 D HN 0.367 nan 8.370 nan 0.000 0.529 144 S N -0.715 115.024 115.700 0.065 0.000 2.469 144 S HA -0.176 4.281 4.470 -0.021 0.000 0.238 144 S C 1.136 175.788 174.600 0.087 0.000 0.998 144 S CA 0.598 58.877 58.200 0.131 0.000 0.957 144 S CB -0.505 62.798 63.200 0.173 0.000 0.764 144 S HN 0.512 nan 8.310 nan 0.000 0.514 145 K N 0.512 120.906 120.400 -0.010 0.000 2.404 145 K HA 0.309 4.617 4.320 -0.021 0.000 0.194 145 K C 1.357 177.926 176.600 -0.050 0.000 1.023 145 K CA 0.378 56.680 56.287 0.024 0.000 1.094 145 K CB 0.049 32.580 32.500 0.051 0.000 0.841 145 K HN 0.527 nan 8.250 nan 0.000 0.523 146 G N 0.895 109.444 108.800 -0.418 0.000 2.213 146 G HA2 -0.228 3.719 3.960 -0.021 0.000 0.236 146 G HA3 -0.228 3.719 3.960 -0.021 0.000 0.236 146 G C 0.452 175.343 174.900 -0.015 0.000 0.991 146 G CA -0.247 44.590 45.100 -0.439 0.000 0.629 146 G HN 0.492 nan 8.290 nan 0.000 0.517 147 G N -0.147 108.670 108.800 0.027 0.000 2.580 147 G HA2 0.823 4.771 3.960 -0.021 0.000 0.278 147 G HA3 0.823 4.771 3.960 -0.021 0.000 0.278 147 G C -0.303 174.694 174.900 0.161 0.000 1.212 147 G CA -0.113 45.004 45.100 0.028 0.000 0.939 147 G HN 1.450 nan 8.290 nan 0.000 0.513 148 F N -2.607 117.173 119.950 -0.283 0.000 2.668 148 F HA 0.669 5.183 4.527 -0.022 0.000 0.309 148 F C -1.992 173.663 175.800 -0.243 0.000 1.117 148 F CA -2.105 55.771 58.000 -0.207 0.000 0.951 148 F CB 1.189 39.907 39.000 -0.469 0.000 1.323 148 F HN 0.400 nan 8.300 nan 0.000 0.451 149 Y N 2.384 122.840 120.300 0.260 0.000 2.360 149 Y HA 0.671 5.208 4.550 -0.021 0.000 0.337 149 Y C -0.381 175.689 175.900 0.283 0.000 1.039 149 Y CA -1.252 56.958 58.100 0.182 0.000 1.109 149 Y CB 1.617 40.159 38.460 0.138 0.000 1.201 149 Y HN 0.679 nan 8.280 nan 0.000 0.458 150 F N -0.959 119.155 119.950 0.273 0.000 2.603 150 F HA 0.866 5.380 4.527 -0.021 0.000 0.317 150 F C -0.578 175.333 175.800 0.185 0.000 1.066 150 F CA -1.263 56.856 58.000 0.199 0.000 0.941 150 F CB 1.377 40.470 39.000 0.155 0.000 1.291 150 F HN 0.387 nan 8.300 nan 0.000 0.472 151 T N -0.658 114.128 114.554 0.386 0.000 2.795 151 T HA 0.333 4.670 4.350 -0.021 0.000 0.282 151 T C -1.101 173.864 174.700 0.441 0.000 0.980 151 T CA -0.614 61.658 62.100 0.286 0.000 1.012 151 T CB 1.310 70.319 68.868 0.234 0.000 0.936 151 T HN 0.693 nan 8.240 nan 0.000 0.457 152 D N 2.038 122.678 120.400 0.399 0.000 2.411 152 D HA 0.190 4.817 4.640 -0.021 0.000 0.225 152 D C -0.998 175.515 176.300 0.355 0.000 1.156 152 D CA -1.034 53.243 54.000 0.462 0.000 0.874 152 D CB 0.046 41.185 40.800 0.565 0.000 1.034 152 D HN 0.527 nan 8.370 nan 0.000 0.502 153 F N 5.129 125.192 119.950 0.189 0.000 2.661 153 F HA 0.281 4.797 4.527 -0.019 0.000 0.356 153 F C 0.086 175.960 175.800 0.124 0.000 1.244 153 F CA -0.140 57.938 58.000 0.129 0.000 1.290 153 F CB -0.325 38.745 39.000 0.116 0.000 1.677 153 F HN 0.153 nan 8.300 nan 0.000 0.649 154 R N 1.709 122.232 120.500 0.037 0.000 2.771 154 R HA 0.712 5.039 4.340 -0.021 0.000 0.274 154 R C 0.104 176.362 176.300 -0.070 0.000 0.987 154 R CA -0.594 55.521 56.100 0.025 0.000 0.908 154 R CB 1.866 32.227 30.300 0.102 0.000 1.213 154 R HN 0.602 nan 8.270 nan 0.000 0.468 155 G N 0.759 109.527 108.800 -0.055 0.000 2.512 155 G HA2 -0.191 3.757 3.960 -0.021 0.000 0.210 155 G HA3 -0.191 3.757 3.960 -0.021 0.000 0.210 155 G C -1.488 173.378 174.900 -0.056 0.000 1.295 155 G CA -0.006 45.006 45.100 -0.146 0.000 0.934 155 G HN 0.778 nan 8.290 nan 0.000 0.554 156 Y N -3.761 116.508 120.300 -0.052 0.000 2.871 156 Y HA 0.640 5.176 4.550 -0.024 0.000 0.331 156 Y C 1.642 177.529 175.900 -0.022 0.000 1.378 156 Y CA 0.511 58.581 58.100 -0.050 0.000 1.079 156 Y CB 0.014 38.458 38.460 -0.026 0.000 1.441 156 Y HN 1.860 nan 8.280 nan 0.000 0.446 157 S N 0.337 116.224 115.700 0.312 0.000 2.427 157 S HA -0.346 4.111 4.470 -0.021 0.000 0.261 157 S C 1.417 176.094 174.600 0.129 0.000 1.091 157 S CA 2.966 61.284 58.200 0.196 0.000 1.251 157 S CB -1.889 61.428 63.200 0.194 0.000 1.160 157 S HN 1.402 nan 8.310 nan 0.000 0.436 158 T N -1.655 113.009 114.554 0.184 0.000 3.163 158 T HA 0.294 4.631 4.350 -0.021 0.000 0.252 158 T C 0.294 174.935 174.700 -0.098 0.000 1.056 158 T CA -0.098 62.043 62.100 0.068 0.000 0.947 158 T CB -0.813 68.134 68.868 0.133 0.000 1.016 158 T HN 0.618 nan 8.240 nan 0.000 0.554 159 N N 2.213 120.691 118.700 -0.369 0.000 2.841 159 N HA 0.232 4.959 4.740 -0.021 0.000 0.257 159 N C -2.874 172.424 175.510 -0.354 0.000 1.396 159 N CA -1.804 50.936 53.050 -0.518 0.000 0.823 159 N CB 1.456 39.231 38.487 -1.186 0.000 1.162 159 N HN 0.092 nan 8.380 nan 0.000 0.503 160 P HA 0.064 nan 4.420 nan 0.000 0.241 160 P C 0.584 177.832 177.300 -0.086 0.000 1.760 160 P CA -0.046 62.988 63.100 -0.110 0.000 1.081 160 P CB 0.066 31.730 31.700 -0.061 0.000 1.975 161 L N 0.186 121.351 121.223 -0.097 0.000 2.418 161 L HA 0.136 4.463 4.340 -0.021 0.000 0.218 161 L C 1.708 178.593 176.870 0.024 0.000 1.125 161 L CA 0.272 55.089 54.840 -0.039 0.000 0.835 161 L CB -0.415 41.618 42.059 -0.044 0.000 0.953 161 L HN 0.252 nan 8.230 nan 0.000 0.454 162 G N -0.550 108.256 108.800 0.009 0.000 2.621 162 G HA2 0.533 4.480 3.960 -0.021 0.000 0.271 162 G HA3 0.533 4.480 3.960 -0.021 0.000 0.271 162 G C -0.152 174.784 174.900 0.060 0.000 1.236 162 G CA 0.406 45.547 45.100 0.068 0.000 0.958 162 G HN 0.266 nan 8.290 nan 0.000 0.512 163 G N -2.835 106.018 108.800 0.088 0.000 2.320 163 G HA2 0.496 4.444 3.960 -0.021 0.000 0.296 163 G HA3 0.496 4.444 3.960 -0.021 0.000 0.296 163 G C -1.962 172.867 174.900 -0.117 0.000 1.306 163 G CA -0.239 44.814 45.100 -0.077 0.000 0.836 163 G HN 1.075 nan 8.290 nan 0.000 0.517 164 V N 0.328 120.010 119.914 -0.387 0.000 2.604 164 V HA 0.740 4.847 4.120 -0.021 0.000 0.305 164 V C -1.189 174.497 176.094 -0.680 0.000 1.043 164 V CA -0.629 61.461 62.300 -0.350 0.000 0.888 164 V CB 1.287 32.989 31.823 -0.202 0.000 0.995 164 V HN 0.652 nan 8.190 nan 0.000 0.429 165 Y N 2.718 122.672 120.300 -0.576 0.000 2.536 165 Y HA 0.621 5.159 4.550 -0.021 0.000 0.347 165 Y C -0.755 174.890 175.900 -0.426 0.000 1.000 165 Y CA -1.027 56.733 58.100 -0.566 0.000 1.051 165 Y CB 1.870 39.791 38.460 -0.898 0.000 1.259 165 Y HN 0.621 nan 8.280 nan 0.000 0.468 166 Y N 1.293 121.446 120.300 -0.246 0.000 2.352 166 Y HA 0.715 5.252 4.550 -0.021 0.000 0.339 166 Y C -1.348 174.336 175.900 -0.360 0.000 0.992 166 Y CA -1.345 56.499 58.100 -0.426 0.000 1.100 166 Y CB 1.193 39.360 38.460 -0.489 0.000 1.192 166 Y HN 0.382 nan 8.280 nan 0.000 0.458 167 V N 6.314 125.429 119.914 -1.332 0.000 2.417 167 V HA 0.325 4.432 4.120 -0.021 0.000 0.291 167 V C -0.176 175.191 176.094 -1.212 0.000 1.024 167 V CA -0.840 60.816 62.300 -1.073 0.000 0.861 167 V CB 1.281 32.340 31.823 -1.273 0.000 0.985 167 V HN 0.932 nan 8.190 nan 0.000 0.436 168 S N 6.505 121.839 115.700 -0.610 0.000 2.576 168 S HA 0.155 4.612 4.470 -0.021 0.000 0.272 168 S C -1.149 173.335 174.600 -0.193 0.000 1.352 168 S CA -0.596 57.411 58.200 -0.321 0.000 1.021 168 S CB 0.476 63.618 63.200 -0.096 0.000 0.887 168 S HN 0.665 nan 8.310 nan 0.000 0.542 169 P HA -0.151 nan 4.420 nan 0.000 0.220 169 P C 0.420 177.426 177.300 -0.490 0.000 1.144 169 P CA 1.585 64.594 63.100 -0.150 0.000 0.800 169 P CB -0.328 31.337 31.700 -0.060 0.000 0.772 170 D N -2.313 117.875 120.400 -0.353 0.000 2.339 170 D HA -0.068 4.559 4.640 -0.021 0.000 0.217 170 D C 0.247 176.375 176.300 -0.286 0.000 1.050 170 D CA -0.475 53.286 54.000 -0.398 0.000 0.856 170 D CB -0.895 39.814 40.800 -0.151 0.000 0.922 170 D HN -0.007 nan 8.370 nan 0.000 0.518 171 F N -0.187 119.797 119.950 0.057 0.000 3.057 171 F HA -0.250 4.264 4.527 -0.021 0.000 0.287 171 F C 1.217 177.032 175.800 0.026 0.000 0.834 171 F CA -0.024 58.012 58.000 0.060 0.000 1.147 171 F CB -1.920 37.194 39.000 0.190 0.000 1.245 171 F HN 0.175 nan 8.300 nan 0.000 0.509 172 R N -0.946 119.628 120.500 0.123 0.000 2.225 172 R HA 0.234 4.562 4.340 -0.021 0.000 0.194 172 R C 0.589 176.921 176.300 0.054 0.000 0.957 172 R CA 0.854 57.004 56.100 0.082 0.000 1.042 172 R CB 0.173 30.500 30.300 0.046 0.000 1.004 172 R HN 0.240 nan 8.270 nan 0.000 0.509 173 T N 1.448 116.015 114.554 0.023 0.000 2.807 173 T HA 0.458 4.796 4.350 -0.021 0.000 0.279 173 T C -0.584 174.104 174.700 -0.019 0.000 0.993 173 T CA -0.399 61.709 62.100 0.014 0.000 0.970 173 T CB 2.792 71.669 68.868 0.016 0.000 0.950 173 T HN -0.268 nan 8.240 nan 0.000 0.441 174 V N 3.837 123.770 119.914 0.031 0.000 2.407 174 V HA 0.643 4.751 4.120 -0.021 0.000 0.291 174 V C 0.275 176.442 176.094 0.121 0.000 1.018 174 V CA -0.803 61.528 62.300 0.050 0.000 0.842 174 V CB 1.470 33.361 31.823 0.112 0.000 0.996 174 V HN 1.075 nan 8.190 nan 0.000 0.426 175 T N 3.911 118.538 114.554 0.122 0.000 2.824 175 T HA 0.620 4.958 4.350 -0.021 0.000 0.282 175 T C -2.859 171.921 174.700 0.134 0.000 0.993 175 T CA -2.376 59.807 62.100 0.138 0.000 0.967 175 T CB 2.416 71.341 68.868 0.096 0.000 0.960 175 T HN 0.433 nan 8.240 nan 0.000 0.441 176 P HA 0.203 nan 4.420 nan 0.000 0.271 176 P C 0.326 177.509 177.300 -0.195 0.000 1.216 176 P CA -0.510 62.478 63.100 -0.186 0.000 0.771 176 P CB 0.856 32.473 31.700 -0.137 0.000 0.864 177 I N 2.865 123.259 120.570 -0.294 0.000 2.899 177 I HA 0.272 4.429 4.170 -0.021 0.000 0.257 177 I C 1.342 177.336 176.117 -0.205 0.000 1.115 177 I CA 0.571 61.768 61.300 -0.172 0.000 1.451 177 I CB -0.143 37.806 38.000 -0.085 0.000 1.251 177 I HN 0.349 nan 8.210 nan 0.000 0.456 178 I N 0.256 120.653 120.570 -0.289 0.000 2.722 178 I HA 0.248 4.406 4.170 -0.021 0.000 0.292 178 I C -1.253 174.689 176.117 -0.292 0.000 1.267 178 I CA -0.353 60.801 61.300 -0.245 0.000 1.036 178 I CB 2.163 40.032 38.000 -0.218 0.000 1.281 178 I HN 0.101 nan 8.210 nan 0.000 0.423 179 Q N 3.850 123.525 119.800 -0.208 0.000 2.814 179 Q HA 0.515 4.842 4.340 -0.021 0.000 0.283 179 Q C -0.465 175.469 176.000 -0.111 0.000 1.071 179 Q CA -0.986 54.719 55.803 -0.164 0.000 0.849 179 Q CB 1.335 30.005 28.738 -0.114 0.000 1.437 179 Q HN 0.696 nan 8.270 nan 0.000 0.492 180 N N -0.096 118.562 118.700 -0.070 0.000 2.780 180 N HA -0.148 4.579 4.740 -0.021 0.000 0.247 180 N C -1.804 173.669 175.510 -0.060 0.000 1.076 180 N CA 0.423 53.441 53.050 -0.052 0.000 0.688 180 N CB -0.944 37.521 38.487 -0.037 0.000 0.957 180 N HN 0.389 nan 8.380 nan 0.000 0.551 181 I N -0.013 120.511 120.570 -0.077 0.000 2.433 181 I HA 0.209 4.366 4.170 -0.021 0.000 0.292 181 I C 0.143 176.226 176.117 -0.057 0.000 1.001 181 I CA -0.768 60.482 61.300 -0.084 0.000 1.119 181 I CB 1.778 39.673 38.000 -0.175 0.000 1.289 181 I HN 0.012 nan 8.210 nan 0.000 0.438 182 S N 5.270 120.952 115.700 -0.030 0.000 3.900 182 S HA 0.190 4.647 4.470 -0.021 0.000 0.248 182 S C -0.158 174.387 174.600 -0.092 0.000 1.310 182 S CA -0.336 57.832 58.200 -0.053 0.000 0.915 182 S CB -0.499 62.696 63.200 -0.007 0.000 1.588 182 S HN 0.502 nan 8.310 nan 0.000 0.472 183 V N 0.350 120.177 119.914 -0.144 0.000 4.436 183 V HA -0.201 3.907 4.120 -0.021 0.000 0.401 183 V C 0.605 176.604 176.094 -0.158 0.000 0.653 183 V CA 0.165 62.293 62.300 -0.287 0.000 1.676 183 V CB -2.471 29.041 31.823 -0.518 0.000 2.052 183 V HN 0.890 nan 8.190 nan 0.000 0.484 184 A N 3.280 126.082 122.820 -0.029 0.000 2.440 184 A HA 0.665 4.973 4.320 -0.021 0.000 0.251 184 A C 0.852 178.551 177.584 0.192 0.000 1.089 184 A CA 0.857 52.928 52.037 0.056 0.000 0.779 184 A CB 0.675 19.713 19.000 0.062 0.000 1.022 184 A HN 0.869 nan 8.150 nan 0.000 0.492 185 N N 1.719 120.530 118.700 0.186 0.000 3.420 185 N HA 0.161 4.888 4.740 -0.021 0.000 0.211 185 N C 0.855 176.462 175.510 0.162 0.000 1.201 185 N CA 0.869 54.080 53.050 0.267 0.000 1.134 185 N CB -0.009 38.613 38.487 0.226 0.000 1.366 185 N HN 0.728 nan 8.380 nan 0.000 0.606 186 G N 1.076 109.937 108.800 0.102 0.000 2.507 186 G HA2 0.546 4.494 3.960 -0.021 0.000 0.271 186 G HA3 0.546 4.494 3.960 -0.021 0.000 0.271 186 G C -0.684 174.280 174.900 0.108 0.000 1.189 186 G CA -0.216 44.927 45.100 0.072 0.000 0.859 186 G HN 0.423 nan 8.290 nan 0.000 0.542 187 I N -0.225 120.415 120.570 0.116 0.000 2.842 187 I HA 0.664 4.821 4.170 -0.021 0.000 0.297 187 I C -0.902 175.310 176.117 0.158 0.000 1.380 187 I CA -0.731 60.651 61.300 0.136 0.000 1.018 187 I CB 2.091 40.167 38.000 0.127 0.000 1.311 187 I HN 0.905 nan 8.210 nan 0.000 0.439 188 A N 6.540 129.470 122.820 0.183 0.000 2.605 188 A HA 0.708 5.016 4.320 -0.021 0.000 0.294 188 A C -2.283 175.424 177.584 0.204 0.000 1.062 188 A CA -0.510 51.656 52.037 0.214 0.000 0.682 188 A CB 1.527 20.669 19.000 0.237 0.000 1.278 188 A HN 0.625 nan 8.150 nan 0.000 0.410 189 L N 1.802 123.124 121.223 0.167 0.000 2.325 189 L HA 0.554 4.882 4.340 -0.021 0.000 0.278 189 L C 1.044 177.986 176.870 0.119 0.000 1.023 189 L CA -0.658 54.231 54.840 0.082 0.000 0.811 189 L CB 2.162 44.260 42.059 0.066 0.000 1.249 189 L HN 0.997 nan 8.230 nan 0.000 0.431 190 S N -0.695 115.056 115.700 0.084 0.000 2.596 190 S HA 0.027 4.484 4.470 -0.021 0.000 0.260 190 S C 1.300 175.872 174.600 -0.047 0.000 1.336 190 S CA -0.038 58.212 58.200 0.084 0.000 0.993 190 S CB 1.020 64.263 63.200 0.072 0.000 0.923 190 S HN 0.817 nan 8.310 nan 0.000 0.567 191 T N -1.433 113.048 114.554 -0.122 0.000 2.759 191 T HA -0.194 4.143 4.350 -0.021 0.000 0.269 191 T C 1.003 175.706 174.700 0.005 0.000 1.042 191 T CA 1.501 63.494 62.100 -0.179 0.000 1.140 191 T CB -0.945 67.861 68.868 -0.104 0.000 0.864 191 T HN 0.827 nan 8.240 nan 0.000 0.455 192 D N 1.304 121.712 120.400 0.013 0.000 2.340 192 D HA 0.017 4.645 4.640 -0.021 0.000 0.220 192 D C 0.618 176.931 176.300 0.023 0.000 1.039 192 D CA 0.061 54.078 54.000 0.029 0.000 0.866 192 D CB -0.748 40.062 40.800 0.016 0.000 0.913 192 D HN 0.680 nan 8.370 nan 0.000 0.523 193 E N -0.560 119.650 120.200 0.017 0.000 2.883 193 E HA -0.286 4.052 4.350 -0.021 0.000 0.271 193 E C 0.532 177.104 176.600 -0.046 0.000 1.049 193 E CA 0.757 57.160 56.400 0.006 0.000 0.817 193 E CB -1.442 28.295 29.700 0.060 0.000 1.407 193 E HN 0.467 nan 8.360 nan 0.000 0.434 194 K N 0.105 120.465 120.400 -0.065 0.000 2.361 194 K HA 0.180 4.488 4.320 -0.021 0.000 0.194 194 K C 0.239 176.742 176.600 -0.162 0.000 1.032 194 K CA 0.332 56.562 56.287 -0.096 0.000 1.048 194 K CB 1.155 33.613 32.500 -0.070 0.000 0.842 194 K HN -0.093 nan 8.250 nan 0.000 0.526 195 V N 1.984 121.779 119.914 -0.199 0.000 2.588 195 V HA 0.304 4.411 4.120 -0.021 0.000 0.304 195 V C -1.261 174.586 176.094 -0.411 0.000 1.042 195 V CA -1.033 61.059 62.300 -0.347 0.000 0.877 195 V CB 1.929 33.506 31.823 -0.409 0.000 0.996 195 V HN 0.002 nan 8.190 nan 0.000 0.425 196 L N 4.949 125.878 121.223 -0.491 0.000 2.333 196 L HA 0.680 5.007 4.340 -0.021 0.000 0.280 196 L C -1.324 175.298 176.870 -0.413 0.000 1.004 196 L CA -0.144 54.448 54.840 -0.413 0.000 0.820 196 L CB 1.380 43.177 42.059 -0.438 0.000 1.247 196 L HN 0.645 nan 8.230 nan 0.000 0.416 197 W N 5.015 126.258 121.300 -0.095 0.000 2.469 197 W HA 0.732 5.378 4.660 -0.023 0.000 0.320 197 W C -0.793 175.711 176.519 -0.025 0.000 1.086 197 W CA -0.642 56.672 57.345 -0.051 0.000 1.211 197 W CB 1.743 31.183 29.460 -0.033 0.000 1.298 197 W HN 0.226 nan 8.180 nan 0.000 0.525 198 V N 2.303 122.366 119.914 0.248 0.000 2.808 198 V HA 0.514 4.621 4.120 -0.021 0.000 0.308 198 V C -0.136 176.101 176.094 0.238 0.000 1.099 198 V CA -1.088 61.315 62.300 0.170 0.000 0.920 198 V CB 1.918 33.764 31.823 0.038 0.000 1.014 198 V HN 0.539 nan 8.190 nan 0.000 0.425 199 T N 0.241 114.904 114.554 0.181 0.000 2.829 199 T HA 0.646 4.983 4.350 -0.021 0.000 0.282 199 T C -0.525 174.267 174.700 0.153 0.000 0.990 199 T CA -0.615 61.593 62.100 0.179 0.000 1.028 199 T CB 1.931 70.831 68.868 0.053 0.000 0.951 199 T HN 0.773 nan 8.240 nan 0.000 0.460 200 E N 2.377 122.690 120.200 0.189 0.000 2.101 200 E HA 0.268 4.606 4.350 -0.021 0.000 0.260 200 E C 0.514 177.152 176.600 0.062 0.000 0.897 200 E CA -0.555 55.924 56.400 0.132 0.000 0.744 200 E CB 0.668 30.514 29.700 0.243 0.000 1.140 200 E HN 0.782 nan 8.360 nan 0.000 0.419 201 T N 1.704 116.259 114.554 0.001 0.000 2.674 201 T HA -0.186 4.152 4.350 -0.021 0.000 0.265 201 T C 1.770 176.471 174.700 0.002 0.000 1.039 201 T CA 2.046 64.133 62.100 -0.021 0.000 1.150 201 T CB -0.271 68.574 68.868 -0.038 0.000 0.864 201 T HN 0.652 nan 8.240 nan 0.000 0.427 202 T N -0.398 114.150 114.554 -0.011 0.000 3.160 202 T HA 0.400 4.737 4.350 -0.021 0.000 0.257 202 T C 1.453 176.200 174.700 0.078 0.000 1.147 202 T CA 0.620 62.742 62.100 0.037 0.000 1.064 202 T CB -0.158 68.733 68.868 0.039 0.000 0.949 202 T HN 0.328 nan 8.240 nan 0.000 0.526 203 A N 0.869 123.739 122.820 0.083 0.000 2.508 203 A HA 0.408 4.715 4.320 -0.021 0.000 0.250 203 A C 0.727 178.395 177.584 0.141 0.000 1.208 203 A CA -0.391 51.713 52.037 0.111 0.000 0.960 203 A CB -0.030 19.033 19.000 0.106 0.000 1.099 203 A HN 0.342 nan 8.150 nan 0.000 0.542 204 N N 0.511 119.297 118.700 0.144 0.000 2.714 204 N HA -0.132 4.595 4.740 -0.021 0.000 0.253 204 N C -0.664 175.032 175.510 0.309 0.000 1.024 204 N CA 0.995 54.183 53.050 0.230 0.000 0.726 204 N CB -0.800 37.832 38.487 0.241 0.000 0.908 204 N HN 0.706 nan 8.380 nan 0.000 0.542 205 R N -0.114 120.527 120.500 0.236 0.000 2.744 205 R HA 0.564 4.891 4.340 -0.021 0.000 0.279 205 R C -0.554 175.828 176.300 0.137 0.000 0.977 205 R CA -0.986 55.106 56.100 -0.015 0.000 0.906 205 R CB 1.708 31.809 30.300 -0.332 0.000 1.197 205 R HN 0.071 nan 8.270 nan 0.000 0.463 206 L N 2.345 123.512 121.223 -0.093 0.000 2.296 206 L HA 0.379 4.706 4.340 -0.021 0.000 0.286 206 L C -0.815 175.927 176.870 -0.213 0.000 1.023 206 L CA -0.193 54.656 54.840 0.015 0.000 0.812 206 L CB 0.963 42.893 42.059 -0.214 0.000 1.223 206 L HN 0.517 nan 8.230 nan 0.000 0.421 207 H N 4.964 124.053 119.070 0.032 0.000 2.457 207 H HA 0.445 4.989 4.556 -0.020 0.000 0.335 207 H C -0.722 174.572 175.328 -0.056 0.000 1.115 207 H CA -0.612 55.414 56.048 -0.037 0.000 1.219 207 H CB 1.897 31.631 29.762 -0.048 0.000 1.471 207 H HN 0.503 nan 8.280 nan 0.000 0.491 208 R N 3.719 124.158 120.500 -0.101 0.000 2.435 208 R HA 0.383 4.710 4.340 -0.021 0.000 0.308 208 R C -1.176 174.925 176.300 -0.331 0.000 0.975 208 R CA -0.609 55.235 56.100 -0.427 0.000 0.867 208 R CB 0.571 30.560 30.300 -0.518 0.000 1.171 208 R HN 0.547 nan 8.270 nan 0.000 0.470 209 I N 3.709 124.052 120.570 -0.379 0.000 2.382 209 I HA 0.345 4.502 4.170 -0.021 0.000 0.285 209 I C 0.112 176.050 176.117 -0.297 0.000 1.007 209 I CA -0.721 60.416 61.300 -0.272 0.000 1.142 209 I CB 1.943 39.808 38.000 -0.224 0.000 1.289 209 I HN 0.592 nan 8.210 nan 0.000 0.453 210 A N 8.143 130.825 122.820 -0.231 0.000 2.354 210 A HA 0.679 4.986 4.320 -0.021 0.000 0.281 210 A C -0.361 177.121 177.584 -0.170 0.000 1.174 210 A CA -0.198 51.719 52.037 -0.200 0.000 0.828 210 A CB 0.194 19.103 19.000 -0.151 0.000 1.099 210 A HN 0.709 nan 8.150 nan 0.000 0.516 211 L N 2.275 123.398 121.223 -0.167 0.000 2.334 211 L HA 0.404 4.731 4.340 -0.021 0.000 0.275 211 L C 0.510 177.312 176.870 -0.114 0.000 1.036 211 L CA -0.924 53.831 54.840 -0.141 0.000 0.807 211 L CB 1.170 43.141 42.059 -0.146 0.000 1.231 211 L HN 0.651 nan 8.230 nan 0.000 0.438 212 E N 0.813 120.950 120.200 -0.105 0.000 2.397 212 E HA -0.005 4.332 4.350 -0.021 0.000 0.254 212 E C 0.125 176.678 176.600 -0.078 0.000 1.231 212 E CA -0.064 56.283 56.400 -0.089 0.000 0.954 212 E CB 0.609 30.256 29.700 -0.087 0.000 1.024 212 E HN 0.534 nan 8.360 nan 0.000 0.481 213 D N 0.417 120.779 120.400 -0.063 0.000 2.218 213 D HA -0.170 4.457 4.640 -0.021 0.000 0.204 213 D C 1.060 177.325 176.300 -0.058 0.000 0.976 213 D CA 1.258 55.227 54.000 -0.051 0.000 0.853 213 D CB -0.028 40.750 40.800 -0.038 0.000 0.939 213 D HN 0.410 nan 8.370 nan 0.000 0.481 214 D N -0.418 119.940 120.400 -0.070 0.000 2.371 214 D HA -0.016 4.611 4.640 -0.021 0.000 0.221 214 D C 1.749 177.967 176.300 -0.137 0.000 0.986 214 D CA 0.944 54.895 54.000 -0.083 0.000 0.899 214 D CB -0.605 40.151 40.800 -0.075 0.000 0.902 214 D HN 0.243 nan 8.370 nan 0.000 0.530 215 G N -0.130 108.591 108.800 -0.132 0.000 2.189 215 G HA2 -0.324 3.623 3.960 -0.021 0.000 0.267 215 G HA3 -0.324 3.623 3.960 -0.021 0.000 0.267 215 G C 0.948 175.709 174.900 -0.231 0.000 0.975 215 G CA 1.271 46.271 45.100 -0.166 0.000 0.644 215 G HN 1.024 nan 8.290 nan 0.000 0.537 216 V N -4.305 115.489 119.914 -0.199 0.000 3.485 216 V HA 0.484 4.591 4.120 -0.021 0.000 0.280 216 V C 0.718 176.751 176.094 -0.101 0.000 1.495 216 V CA 0.947 63.148 62.300 -0.165 0.000 1.018 216 V CB 0.640 32.364 31.823 -0.164 0.000 0.818 216 V HN 0.264 nan 8.190 nan 0.000 0.436 217 T N 3.009 117.502 114.554 -0.101 0.000 2.795 217 T HA 0.668 5.006 4.350 -0.021 0.000 0.282 217 T C -0.125 174.510 174.700 -0.107 0.000 0.980 217 T CA -0.063 61.981 62.100 -0.094 0.000 1.012 217 T CB 1.817 70.632 68.868 -0.087 0.000 0.936 217 T HN 0.229 nan 8.240 nan 0.000 0.457 218 I N 3.361 123.864 120.570 -0.112 0.000 2.441 218 I HA 0.137 4.294 4.170 -0.021 0.000 0.287 218 I C 1.068 177.098 176.117 -0.145 0.000 1.049 218 I CA -0.602 60.622 61.300 -0.127 0.000 1.381 218 I CB 0.740 38.668 38.000 -0.120 0.000 1.409 218 I HN 0.509 nan 8.210 nan 0.000 0.523 219 Q N 7.229 126.939 119.800 -0.151 0.000 2.474 219 Q HA 0.117 4.444 4.340 -0.021 0.000 0.256 219 Q C -2.069 173.772 176.000 -0.266 0.000 1.048 219 Q CA -1.433 54.262 55.803 -0.180 0.000 0.922 219 Q CB -0.036 28.613 28.738 -0.149 0.000 1.288 219 Q HN 0.375 nan 8.270 nan 0.000 0.484 220 P HA -0.136 nan 4.420 nan 0.000 0.263 220 P C -0.675 176.079 177.300 -0.911 0.000 1.195 220 P CA 0.588 63.175 63.100 -0.854 0.000 0.762 220 P CB -0.061 30.972 31.700 -1.111 0.000 0.799 221 F N 0.797 120.722 119.950 -0.041 0.000 3.100 221 F HA -0.215 4.300 4.527 -0.020 0.000 0.284 221 F C 1.457 177.224 175.800 -0.054 0.000 0.875 221 F CA 0.389 58.365 58.000 -0.041 0.000 1.039 221 F CB -2.572 36.408 39.000 -0.033 0.000 1.111 221 F HN 0.443 nan 8.300 nan 0.000 0.575 222 G N -0.034 108.750 108.800 -0.027 0.000 2.777 222 G HA2 0.355 4.303 3.960 -0.021 0.000 0.211 222 G HA3 0.355 4.303 3.960 -0.021 0.000 0.211 222 G C 0.617 175.474 174.900 -0.070 0.000 1.149 222 G CA 0.453 45.518 45.100 -0.058 0.000 0.785 222 G HN 0.746 nan 8.290 nan 0.000 0.536 223 A N 1.217 124.010 122.820 -0.045 0.000 2.294 223 A HA 0.652 4.960 4.320 -0.021 0.000 0.316 223 A C 0.478 178.055 177.584 -0.012 0.000 1.359 223 A CA 0.047 52.058 52.037 -0.044 0.000 0.956 223 A CB 0.122 19.102 19.000 -0.034 0.000 1.155 223 A HN 0.381 nan 8.150 nan 0.000 0.544 224 T N -0.775 113.753 114.554 -0.044 0.000 2.858 224 T HA 0.748 5.086 4.350 -0.021 0.000 0.285 224 T C -0.384 174.246 174.700 -0.117 0.000 1.052 224 T CA -0.647 61.421 62.100 -0.054 0.000 1.009 224 T CB 1.116 69.951 68.868 -0.056 0.000 1.241 224 T HN 0.347 nan 8.240 nan 0.000 0.542 225 I N 2.448 122.924 120.570 -0.157 0.000 2.595 225 I HA 0.287 4.444 4.170 -0.021 0.000 0.275 225 I C -1.506 174.478 176.117 -0.222 0.000 1.092 225 I CA -2.220 58.901 61.300 -0.298 0.000 1.145 225 I CB 2.043 39.791 38.000 -0.420 0.000 1.276 225 I HN 0.602 nan 8.210 nan 0.000 0.497 226 P HA -0.104 nan 4.420 nan 0.000 0.226 226 P C -0.276 176.959 177.300 -0.109 0.000 1.153 226 P CA 1.129 64.145 63.100 -0.140 0.000 0.777 226 P CB 0.435 32.074 31.700 -0.102 0.000 0.794 227 Y N -1.003 119.058 120.300 -0.398 0.000 2.513 227 Y HA 0.433 4.974 4.550 -0.014 0.000 0.340 227 Y C -1.348 174.218 175.900 -0.556 0.000 1.055 227 Y CA -1.367 56.478 58.100 -0.426 0.000 1.020 227 Y CB 1.294 39.398 38.460 -0.593 0.000 1.301 227 Y HN -0.312 nan 8.280 nan 0.000 0.453 228 Y N 5.785 125.627 120.300 -0.764 0.000 2.356 228 Y HA 0.424 4.971 4.550 -0.005 0.000 0.334 228 Y C -0.521 175.015 175.900 -0.606 0.000 0.958 228 Y CA -0.693 57.114 58.100 -0.488 0.000 1.196 228 Y CB 0.503 38.773 38.460 -0.318 0.000 1.137 228 Y HN 0.458 nan 8.280 nan 0.000 0.485 229 F N 0.837 120.771 119.950 -0.027 0.000 2.408 229 F HA 0.425 4.939 4.527 -0.022 0.000 0.303 229 F C 0.977 176.821 175.800 0.073 0.000 1.268 229 F CA 0.112 58.186 58.000 0.123 0.000 1.218 229 F CB 0.647 39.771 39.000 0.206 0.000 1.283 229 F HN 0.237 nan 8.300 nan 0.000 0.545 230 T N -0.694 114.062 114.554 0.336 0.000 2.894 230 T HA 0.594 4.932 4.350 -0.021 0.000 0.309 230 T C -0.732 174.076 174.700 0.180 0.000 1.208 230 T CA 0.080 62.297 62.100 0.196 0.000 1.016 230 T CB 1.140 70.083 68.868 0.125 0.000 1.192 230 T HN 1.343 nan 8.240 nan 0.000 0.491 231 G N 2.269 111.153 108.800 0.140 0.000 2.690 231 G HA2 0.001 3.948 3.960 -0.021 0.000 0.686 231 G HA3 0.001 3.948 3.960 -0.021 0.000 0.686 231 G C -0.938 174.049 174.900 0.144 0.000 1.277 231 G CA -0.429 44.748 45.100 0.130 0.000 0.799 231 G HN 1.117 nan 8.290 nan 0.000 0.613 232 H N 0.980 120.077 119.070 0.044 0.000 2.548 232 H HA 0.400 4.942 4.556 -0.022 0.000 0.331 232 H C 1.123 176.464 175.328 0.022 0.000 1.093 232 H CA 0.422 56.494 56.048 0.040 0.000 1.367 232 H CB 1.500 31.278 29.762 0.026 0.000 1.455 232 H HN 0.708 nan 8.280 nan 0.000 0.519 233 E N 2.455 122.410 120.200 -0.408 0.000 2.057 233 E HA 0.205 4.542 4.350 -0.021 0.000 0.190 233 E C 0.338 176.884 176.600 -0.090 0.000 0.969 233 E CA 0.580 56.685 56.400 -0.492 0.000 0.812 233 E CB 0.501 29.993 29.700 -0.346 0.000 0.777 233 E HN 0.890 nan 8.360 nan 0.000 0.455 234 G N 0.118 108.894 108.800 -0.041 0.000 2.315 234 G HA2 0.096 4.043 3.960 -0.021 0.000 0.294 234 G HA3 0.096 4.043 3.960 -0.021 0.000 0.294 234 G C -2.979 171.830 174.900 -0.151 0.000 1.300 234 G CA -0.989 44.078 45.100 -0.055 0.000 0.843 234 G HN -0.118 nan 8.290 nan 0.000 0.527 235 P HA 0.201 nan 4.420 nan 0.000 0.271 235 P C -0.741 176.444 177.300 -0.190 0.000 1.216 235 P CA 0.433 63.214 63.100 -0.532 0.000 0.776 235 P CB 2.121 33.176 31.700 -1.074 0.000 0.881 236 D N 0.893 121.223 120.400 -0.117 0.000 2.876 236 D HA 0.155 4.782 4.640 -0.021 0.000 0.197 236 D C -0.103 176.163 176.300 -0.058 0.000 1.304 236 D CA -0.290 53.690 54.000 -0.034 0.000 1.152 236 D CB 0.828 41.641 40.800 0.021 0.000 1.169 236 D HN 0.261 nan 8.370 nan 0.000 0.567 237 S N -0.755 114.879 115.700 -0.111 0.000 2.584 237 S HA 0.377 4.835 4.470 -0.021 0.000 0.270 237 S C 0.324 174.793 174.600 -0.218 0.000 1.346 237 S CA -0.429 57.622 58.200 -0.249 0.000 1.018 237 S CB 0.483 63.274 63.200 -0.682 0.000 0.899 237 S HN 0.565 nan 8.310 nan 0.000 0.542 238 C N -0.051 119.149 119.300 -0.166 0.000 3.318 238 C HA 0.951 5.399 4.460 -0.021 0.000 0.322 238 C C -0.420 174.606 174.990 0.061 0.000 1.398 238 C CA -1.316 57.689 59.018 -0.022 0.000 1.339 238 C CB 0.249 28.012 27.740 0.039 0.000 1.668 238 C HN 1.186 nan 8.230 nan 0.000 0.462 239 C N 0.933 120.330 119.300 0.162 0.000 3.288 239 C HA 0.892 5.339 4.460 -0.021 0.000 0.318 239 C C -0.453 174.733 174.990 0.326 0.000 1.356 239 C CA -0.679 58.487 59.018 0.246 0.000 1.359 239 C CB 0.451 28.356 27.740 0.275 0.000 1.688 239 C HN 1.396 nan 8.230 nan 0.000 0.467 240 I N 0.137 120.900 120.570 0.322 0.000 3.217 240 I HA 0.934 5.091 4.170 -0.021 0.000 0.308 240 I C -0.618 175.712 176.117 0.356 0.000 1.091 240 I CA -0.362 61.132 61.300 0.324 0.000 1.013 240 I CB 1.648 39.743 38.000 0.159 0.000 1.250 240 I HN 0.889 nan 8.210 nan 0.000 0.496 241 D N 0.067 120.638 120.400 0.285 0.000 2.553 241 D HA 0.250 4.877 4.640 -0.021 0.000 0.249 241 D C 0.628 176.947 176.300 0.031 0.000 1.062 241 D CA -0.336 53.665 54.000 0.002 0.000 1.085 241 D CB 1.250 42.038 40.800 -0.019 0.000 1.350 241 D HN 0.620 nan 8.370 nan 0.000 0.575 242 S N -1.160 114.521 115.700 -0.031 0.000 2.500 242 S HA -0.140 4.317 4.470 -0.021 0.000 0.239 242 S C 0.499 175.133 174.600 0.057 0.000 0.989 242 S CA 0.736 58.965 58.200 0.049 0.000 0.951 242 S CB -0.366 62.846 63.200 0.021 0.000 0.759 242 S HN 0.436 nan 8.310 nan 0.000 0.523 243 D N 1.183 121.630 120.400 0.079 0.000 2.340 243 D HA 0.178 4.806 4.640 -0.021 0.000 0.217 243 D C -0.074 176.272 176.300 0.076 0.000 1.081 243 D CA 0.086 54.141 54.000 0.092 0.000 0.842 243 D CB -0.114 40.790 40.800 0.173 0.000 0.934 243 D HN 0.217 nan 8.370 nan 0.000 0.511 244 D N 0.407 120.851 120.400 0.073 0.000 2.981 244 D HA -0.152 4.476 4.640 -0.021 0.000 0.223 244 D C -0.364 175.973 176.300 0.062 0.000 1.151 244 D CA 0.476 54.522 54.000 0.078 0.000 0.827 244 D CB -0.996 39.859 40.800 0.092 0.000 1.101 244 D HN 0.285 nan 8.370 nan 0.000 0.426 245 N N 0.609 119.347 118.700 0.064 0.000 2.530 245 N HA 0.336 5.063 4.740 -0.021 0.000 0.277 245 N C 0.221 175.688 175.510 -0.071 0.000 1.168 245 N CA -0.125 52.891 53.050 -0.057 0.000 0.979 245 N CB 1.271 39.706 38.487 -0.087 0.000 1.141 245 N HN 0.249 nan 8.380 nan 0.000 0.459 246 L N 2.508 123.566 121.223 -0.274 0.000 2.307 246 L HA 0.378 4.705 4.340 -0.021 0.000 0.284 246 L C -1.167 175.611 176.870 -0.153 0.000 1.023 246 L CA -0.740 53.952 54.840 -0.247 0.000 0.810 246 L CB 0.564 42.217 42.059 -0.678 0.000 1.231 246 L HN 0.504 nan 8.230 nan 0.000 0.423 247 Y N 3.742 124.074 120.300 0.052 0.000 2.334 247 Y HA 0.413 4.951 4.550 -0.020 0.000 0.336 247 Y C -0.039 175.895 175.900 0.057 0.000 0.960 247 Y CA -0.770 57.373 58.100 0.072 0.000 1.164 247 Y CB 1.899 40.393 38.460 0.057 0.000 1.155 247 Y HN 0.164 nan 8.280 nan 0.000 0.478 248 V N 4.041 124.075 119.914 0.200 0.000 2.378 248 V HA 0.653 4.760 4.120 -0.021 0.000 0.288 248 V C 0.334 176.476 176.094 0.081 0.000 1.016 248 V CA -0.966 61.421 62.300 0.146 0.000 0.840 248 V CB 0.955 32.934 31.823 0.260 0.000 0.994 248 V HN 0.935 nan 8.190 nan 0.000 0.431 252 G N 3.672 112.045 108.800 -0.711 0.000 2.179 252 G HA2 -0.281 3.666 3.960 -0.021 0.000 0.260 252 G HA3 -0.281 3.666 3.960 -0.021 0.000 0.260 252 G C 0.440 175.211 174.900 -0.215 0.000 0.977 252 G CA 0.714 45.513 45.100 -0.503 0.000 0.641 252 G HN 0.626 nan 8.290 nan 0.000 0.533 253 Q N -0.552 119.157 119.800 -0.152 0.000 2.217 253 Q HA 0.417 4.744 4.340 -0.021 0.000 0.217 253 Q C 1.552 177.513 176.000 -0.065 0.000 0.844 253 Q CA 0.174 55.936 55.803 -0.069 0.000 0.957 253 Q CB 1.097 29.820 28.738 -0.024 0.000 1.127 253 Q HN 1.458 nan 8.270 nan 0.000 0.503 254 G N 3.077 111.821 108.800 -0.094 0.000 2.371 254 G HA2 -0.319 3.628 3.960 -0.021 0.000 0.299 254 G HA3 -0.319 3.628 3.960 -0.021 0.000 0.299 254 G C -0.105 174.741 174.900 -0.090 0.000 1.014 254 G CA 1.047 46.088 45.100 -0.098 0.000 1.097 254 G HN 0.435 nan 8.290 nan 0.000 0.512 255 R N -2.992 117.468 120.500 -0.066 0.000 2.741 255 R HA 0.742 5.069 4.340 -0.021 0.000 0.276 255 R C -1.528 174.760 176.300 -0.020 0.000 1.028 255 R CA -1.160 54.911 56.100 -0.048 0.000 0.865 255 R CB 1.161 31.446 30.300 -0.024 0.000 1.268 255 R HN 0.432 nan 8.270 nan 0.000 0.475 256 V N 1.733 121.641 119.914 -0.011 0.000 2.638 256 V HA 0.486 4.593 4.120 -0.021 0.000 0.306 256 V C -0.598 175.501 176.094 0.008 0.000 1.052 256 V CA -0.784 61.528 62.300 0.021 0.000 0.885 256 V CB 1.847 33.691 31.823 0.035 0.000 0.999 256 V HN 0.530 nan 8.190 nan 0.000 0.424 257 L N 4.492 125.730 121.223 0.026 0.000 2.325 257 L HA 0.726 5.054 4.340 -0.021 0.000 0.278 257 L C -0.809 175.912 176.870 -0.249 0.000 1.023 257 L CA -0.801 53.965 54.840 -0.123 0.000 0.811 257 L CB 2.138 44.166 42.059 -0.050 0.000 1.249 257 L HN 0.389 nan 8.230 nan 0.000 0.431 258 V N 2.491 122.110 119.914 -0.493 0.000 2.495 258 V HA 0.501 4.608 4.120 -0.021 0.000 0.298 258 V C -0.626 175.003 176.094 -0.776 0.000 1.031 258 V CA -0.592 61.387 62.300 -0.535 0.000 0.871 258 V CB 1.615 33.206 31.823 -0.387 0.000 0.988 258 V HN 0.397 nan 8.190 nan 0.000 0.432 259 F N 2.457 122.160 119.950 -0.411 0.000 2.561 259 F HA 0.584 5.097 4.527 -0.023 0.000 0.321 259 F C 0.514 176.099 175.800 -0.359 0.000 1.065 259 F CA -0.885 56.886 58.000 -0.383 0.000 0.934 259 F CB 1.631 40.351 39.000 -0.468 0.000 1.215 259 F HN 0.645 nan 8.300 nan 0.000 0.471 260 N N 0.756 119.426 118.700 -0.050 0.000 2.364 260 N HA 0.151 4.879 4.740 -0.021 0.000 0.264 260 N C 0.556 176.090 175.510 0.040 0.000 1.263 260 N CA -0.697 52.319 53.050 -0.056 0.000 0.959 260 N CB 0.261 38.729 38.487 -0.032 0.000 1.204 260 N HN 0.695 nan 8.380 nan 0.000 0.550 261 K N -0.653 119.801 120.400 0.090 0.000 2.281 261 K HA -0.095 4.212 4.320 -0.021 0.000 0.203 261 K C 0.998 177.816 176.600 0.363 0.000 1.046 261 K CA 1.112 57.536 56.287 0.228 0.000 0.938 261 K CB -0.129 32.466 32.500 0.158 0.000 0.737 261 K HN 0.410 nan 8.250 nan 0.000 0.458 262 R N 0.105 120.785 120.500 0.299 0.000 2.317 262 R HA 0.067 4.394 4.340 -0.021 0.000 0.208 262 R C 0.573 177.114 176.300 0.401 0.000 0.914 262 R CA 0.464 56.776 56.100 0.353 0.000 1.060 262 R CB 0.423 30.937 30.300 0.358 0.000 1.015 262 R HN 0.581 nan 8.270 nan 0.000 0.498 263 G N 0.255 109.283 108.800 0.380 0.000 2.132 263 G HA2 -0.292 3.655 3.960 -0.021 0.000 0.234 263 G HA3 -0.292 3.655 3.960 -0.021 0.000 0.234 263 G C -0.340 174.583 174.900 0.038 0.000 0.989 263 G CA -0.319 44.883 45.100 0.171 0.000 0.676 263 G HN 0.292 nan 8.290 nan 0.000 0.522 264 Y N 1.304 121.686 120.300 0.136 0.000 2.334 264 Y HA 0.503 5.041 4.550 -0.020 0.000 0.328 264 Y C -1.608 174.297 175.900 0.008 0.000 1.130 264 Y CA -2.177 55.985 58.100 0.104 0.000 1.163 264 Y CB 1.672 40.160 38.460 0.045 0.000 1.207 264 Y HN -0.011 nan 8.280 nan 0.000 0.471 265 P HA 0.096 nan 4.420 nan 0.000 0.276 265 P C 0.116 177.272 177.300 -0.241 0.000 1.235 265 P CA 0.380 63.180 63.100 -0.499 0.000 0.772 265 P CB 0.978 32.353 31.700 -0.543 0.000 0.871 266 I N -0.223 120.168 120.570 -0.299 0.000 4.541 266 I HA 0.536 4.693 4.170 -0.021 0.000 0.337 266 I C 0.284 176.410 176.117 0.014 0.000 1.338 266 I CA -0.348 60.865 61.300 -0.145 0.000 1.244 266 I CB 0.938 38.781 38.000 -0.261 0.000 1.417 266 I HN 0.327 nan 8.210 nan 0.000 0.501 267 G N 1.156 109.918 108.800 -0.064 0.000 2.673 267 G HA2 0.566 4.513 3.960 -0.021 0.000 0.292 267 G HA3 0.566 4.513 3.960 -0.021 0.000 0.292 267 G C -2.230 172.613 174.900 -0.095 0.000 1.450 267 G CA -0.424 44.702 45.100 0.043 0.000 0.837 267 G HN 0.185 nan 8.290 nan 0.000 0.505 268 Q N 0.100 119.862 119.800 -0.063 0.000 2.284 268 Q HA 0.612 4.939 4.340 -0.021 0.000 0.269 268 Q C -1.635 174.332 176.000 -0.055 0.000 1.026 268 Q CA -0.694 55.069 55.803 -0.067 0.000 0.831 268 Q CB 2.226 30.934 28.738 -0.050 0.000 1.322 268 Q HN 0.518 nan 8.270 nan 0.000 0.419 269 I N 4.825 125.366 120.570 -0.049 0.000 2.410 269 I HA 0.351 4.509 4.170 -0.021 0.000 0.286 269 I C -0.681 175.399 176.117 -0.062 0.000 1.009 269 I CA -0.571 60.695 61.300 -0.055 0.000 1.111 269 I CB 1.344 39.316 38.000 -0.047 0.000 1.262 269 I HN 0.451 nan 8.210 nan 0.000 0.443 270 L N 6.075 127.257 121.223 -0.069 0.000 2.325 270 L HA 0.518 4.845 4.340 -0.021 0.000 0.279 270 L C -0.280 176.503 176.870 -0.144 0.000 1.054 270 L CA -0.917 53.873 54.840 -0.084 0.000 0.804 270 L CB 1.334 43.358 42.059 -0.058 0.000 1.200 270 L HN 0.370 nan 8.230 nan 0.000 0.436 271 I N 2.958 123.408 120.570 -0.200 0.000 2.353 271 I HA 0.311 4.469 4.170 -0.021 0.000 0.293 271 I C -2.052 173.908 176.117 -0.261 0.000 0.992 271 I CA -2.547 58.524 61.300 -0.382 0.000 1.268 271 I CB 0.982 38.710 38.000 -0.452 0.000 1.387 271 I HN 0.221 nan 8.210 nan 0.000 0.478 272 P HA 0.140 nan 4.420 nan 0.000 0.264 272 P C 0.842 178.123 177.300 -0.032 0.000 1.183 272 P CA 0.695 63.751 63.100 -0.072 0.000 0.763 272 P CB 0.548 32.266 31.700 0.030 0.000 0.807 273 G N 3.145 111.953 108.800 0.013 0.000 2.176 273 G HA2 -0.338 3.609 3.960 -0.021 0.000 0.253 273 G HA3 -0.338 3.609 3.960 -0.021 0.000 0.253 273 G C 1.256 176.210 174.900 0.089 0.000 0.979 273 G CA 0.475 45.622 45.100 0.077 0.000 0.641 273 G HN 0.665 nan 8.290 nan 0.000 0.530 274 R N 0.298 120.808 120.500 0.016 0.000 2.091 274 R HA -0.075 4.252 4.340 -0.021 0.000 0.238 274 R C 1.578 177.880 176.300 0.004 0.000 1.136 274 R CA 1.831 57.929 56.100 -0.003 0.000 0.959 274 R CB -0.658 29.621 30.300 -0.035 0.000 0.856 274 R HN 0.296 nan 8.270 nan 0.000 0.437 275 D N 1.100 121.507 120.400 0.012 0.000 2.221 275 D HA -0.137 4.490 4.640 -0.021 0.000 0.204 275 D C 1.020 177.327 176.300 0.011 0.000 0.982 275 D CA 1.309 55.316 54.000 0.011 0.000 0.857 275 D CB -0.045 40.764 40.800 0.015 0.000 0.934 275 D HN 0.444 nan 8.370 nan 0.000 0.475 276 E N -0.906 119.314 120.200 0.034 0.000 2.479 276 E HA 0.274 4.611 4.350 -0.021 0.000 0.193 276 E C 1.281 177.816 176.600 -0.108 0.000 1.049 276 E CA 0.373 56.783 56.400 0.017 0.000 0.870 276 E CB 0.505 30.287 29.700 0.136 0.000 0.944 276 E HN 0.246 nan 8.360 nan 0.000 0.492 277 G N 0.419 109.163 108.800 -0.094 0.000 2.157 277 G HA2 -0.243 3.705 3.960 -0.021 0.000 0.239 277 G HA3 -0.243 3.705 3.960 -0.021 0.000 0.239 277 G C 0.147 174.927 174.900 -0.200 0.000 0.982 277 G CA -0.109 44.899 45.100 -0.154 0.000 0.650 277 G HN 0.328 nan 8.290 nan 0.000 0.527 281 R N 2.247 122.643 120.500 -0.172 0.000 4.496 281 R HA 0.182 4.510 4.340 -0.021 0.000 0.211 281 R C 0.227 176.522 176.300 -0.009 0.000 1.738 281 R CA -0.106 55.867 56.100 -0.211 0.000 1.528 281 R CB 0.017 30.276 30.300 -0.069 0.000 1.414 281 R HN 0.168 nan 8.270 nan 0.000 0.812 282 S N -0.145 115.539 115.700 -0.028 0.000 2.430 282 S HA 0.048 4.506 4.470 -0.021 0.000 0.282 282 S C 1.269 175.940 174.600 0.119 0.000 1.186 282 S CA -0.611 57.609 58.200 0.034 0.000 1.060 282 S CB 1.289 64.477 63.200 -0.021 0.000 0.966 282 S HN 0.475 nan 8.310 nan 0.000 0.501 283 T N -1.134 113.509 114.554 0.150 0.000 2.971 283 T HA 0.280 4.617 4.350 -0.021 0.000 0.252 283 T C 0.068 174.844 174.700 0.127 0.000 1.022 283 T CA 0.024 62.224 62.100 0.167 0.000 0.980 283 T CB -0.308 68.661 68.868 0.168 0.000 1.044 283 T HN 0.779 nan 8.240 nan 0.000 0.501 284 H N 1.414 120.511 119.070 0.044 0.000 3.086 284 H HA 0.502 5.046 4.556 -0.020 0.000 0.353 284 H C -3.213 172.122 175.328 0.012 0.000 1.134 284 H CA -1.231 54.836 56.048 0.031 0.000 1.248 284 H CB 2.920 32.694 29.762 0.021 0.000 1.878 284 H HN 0.008 nan 8.280 nan 0.000 0.527 285 P HA 0.335 nan 4.420 nan 0.000 0.304 285 P C -1.546 175.817 177.300 0.105 0.000 1.381 285 P CA -0.885 62.238 63.100 0.039 0.000 0.995 285 P CB 2.897 34.586 31.700 -0.019 0.000 1.194 286 Q N 1.384 121.155 119.800 -0.048 0.000 2.403 286 Q HA 0.487 4.814 4.340 -0.021 0.000 0.267 286 Q C -1.951 174.016 176.000 -0.056 0.000 0.991 286 Q CA -0.329 55.526 55.803 0.087 0.000 0.906 286 Q CB 1.101 30.008 28.738 0.281 0.000 1.422 286 Q HN 0.252 nan 8.270 nan 0.000 0.400 287 F N 2.678 122.647 119.950 0.031 0.000 2.384 287 F HA 0.483 4.997 4.527 -0.021 0.000 0.338 287 F C 0.628 176.143 175.800 -0.475 0.000 1.103 287 F CA -0.519 57.376 58.000 -0.174 0.000 1.157 287 F CB 0.824 39.711 39.000 -0.189 0.000 1.167 287 F HN 0.427 nan 8.300 nan 0.000 0.529 288 I N 5.270 125.580 120.570 -0.433 0.000 2.517 288 I HA 0.100 4.258 4.170 -0.021 0.000 0.285 288 I C -2.049 173.723 176.117 -0.575 0.000 1.106 288 I CA -1.718 59.029 61.300 -0.922 0.000 1.402 288 I CB 0.449 38.173 38.000 -0.460 0.000 1.399 288 I HN 0.266 nan 8.210 nan 0.000 0.535 289 P HA -0.079 nan 4.420 nan 0.000 0.263 289 P C 0.798 177.877 177.300 -0.369 0.000 1.168 289 P CA 0.844 63.643 63.100 -0.501 0.000 0.759 289 P CB 0.422 31.816 31.700 -0.510 0.000 0.782 290 G N 0.968 109.553 108.800 -0.359 0.000 2.189 290 G HA2 -0.237 3.711 3.960 -0.021 0.000 0.267 290 G HA3 -0.237 3.711 3.960 -0.021 0.000 0.267 290 G C 0.383 175.175 174.900 -0.180 0.000 0.975 290 G CA 0.575 45.528 45.100 -0.245 0.000 0.644 290 G HN 0.838 nan 8.290 nan 0.000 0.537 291 T N -1.191 113.253 114.554 -0.183 0.000 2.838 291 T HA 0.564 4.902 4.350 -0.021 0.000 0.292 291 T C 1.003 175.645 174.700 -0.096 0.000 1.113 291 T CA 0.246 62.272 62.100 -0.122 0.000 1.008 291 T CB 0.895 69.702 68.868 -0.101 0.000 1.259 291 T HN 0.521 nan 8.240 nan 0.000 0.520 292 N N 0.743 119.418 118.700 -0.041 0.000 2.235 292 N HA 0.127 4.854 4.740 -0.021 0.000 0.209 292 N C 0.258 175.882 175.510 0.191 0.000 1.122 292 N CA -0.477 52.599 53.050 0.044 0.000 0.845 292 N CB 0.400 38.874 38.487 -0.022 0.000 1.004 292 N HN 0.435 nan 8.380 nan 0.000 0.499 293 Q N 1.531 121.371 119.800 0.068 0.000 2.295 293 Q HA 0.191 4.519 4.340 -0.021 0.000 0.259 293 Q C -1.156 174.723 176.000 -0.202 0.000 0.976 293 Q CA -0.682 55.071 55.803 -0.085 0.000 0.923 293 Q CB 0.769 29.417 28.738 -0.150 0.000 1.185 293 Q HN 0.338 nan 8.270 nan 0.000 0.410 294 L N 5.319 126.299 121.223 -0.405 0.000 2.307 294 L HA 0.455 4.782 4.340 -0.021 0.000 0.282 294 L C -1.105 175.487 176.870 -0.463 0.000 1.051 294 L CA -0.383 54.040 54.840 -0.696 0.000 0.804 294 L CB 1.174 42.709 42.059 -0.874 0.000 1.197 294 L HN 0.614 nan 8.230 nan 0.000 0.431 295 I N 6.064 126.401 120.570 -0.387 0.000 2.441 295 I HA 0.435 4.593 4.170 -0.021 0.000 0.295 295 I C -0.268 175.766 176.117 -0.138 0.000 0.994 295 I CA -0.407 60.719 61.300 -0.289 0.000 1.144 295 I CB 1.524 39.376 38.000 -0.248 0.000 1.314 295 I HN 0.525 nan 8.210 nan 0.000 0.445 296 I N 5.327 125.874 120.570 -0.038 0.000 2.533 296 I HA 0.348 4.505 4.170 -0.021 0.000 0.290 296 I C -0.251 175.945 176.117 0.133 0.000 1.056 296 I CA -0.628 60.699 61.300 0.044 0.000 1.057 296 I CB 2.179 40.202 38.000 0.037 0.000 1.240 296 I HN 0.619 nan 8.210 nan 0.000 0.423 297 C N 2.815 122.187 119.300 0.120 0.000 2.358 297 C HA 0.924 5.371 4.460 -0.021 0.000 0.342 297 C C 0.173 175.248 174.990 0.143 0.000 1.234 297 C CA -0.486 58.607 59.018 0.126 0.000 1.969 297 C CB 0.938 28.712 27.740 0.057 0.000 2.346 297 C HN 0.840 nan 8.230 nan 0.000 0.525 298 S N 1.285 117.088 115.700 0.171 0.000 2.625 298 S HA 0.818 5.275 4.470 -0.021 0.000 0.271 298 S C -1.386 173.292 174.600 0.130 0.000 1.161 298 S CA -0.526 57.759 58.200 0.142 0.000 0.820 298 S CB 1.641 64.917 63.200 0.128 0.000 1.137 298 S HN 1.250 nan 8.310 nan 0.000 0.470 299 N N 0.127 118.884 118.700 0.095 0.000 2.416 299 N HA 0.496 5.224 4.740 -0.021 0.000 0.276 299 N C -1.599 173.963 175.510 0.086 0.000 1.261 299 N CA -0.650 52.450 53.050 0.083 0.000 0.790 299 N CB 1.544 40.063 38.487 0.054 0.000 1.554 299 N HN 0.361 nan 8.380 nan 0.000 0.481 300 D N 0.313 120.770 120.400 0.096 0.000 2.643 300 D HA 0.366 4.993 4.640 -0.021 0.000 0.244 300 D C 0.763 177.126 176.300 0.105 0.000 1.257 300 D CA -0.367 53.702 54.000 0.115 0.000 0.831 300 D CB -0.233 40.661 40.800 0.157 0.000 1.043 300 D HN 0.629 nan 8.370 nan 0.000 0.488 301 I N 0.254 120.884 120.570 0.100 0.000 2.151 301 I HA -0.252 3.905 4.170 -0.021 0.000 0.243 301 I C 1.255 177.431 176.117 0.099 0.000 1.080 301 I CA 1.121 62.490 61.300 0.115 0.000 1.339 301 I CB -0.130 37.967 38.000 0.162 0.000 1.039 301 I HN 0.211 nan 8.210 nan 0.000 0.409 305 G N -0.477 108.382 108.800 0.100 0.000 2.671 305 G HA2 0.729 4.676 3.960 -0.021 0.000 0.275 305 G HA3 0.729 4.676 3.960 -0.021 0.000 0.275 305 G C 0.620 175.558 174.900 0.063 0.000 1.368 305 G CA 0.053 45.202 45.100 0.082 0.000 1.044 305 G HN 0.615 nan 8.290 nan 0.000 0.543 306 G N -1.134 107.691 108.800 0.043 0.000 2.543 306 G HA2 0.503 4.451 3.960 -0.021 0.000 0.267 306 G HA3 0.503 4.451 3.960 -0.021 0.000 0.267 306 G C -0.138 174.778 174.900 0.027 0.000 1.406 306 G CA 0.014 45.129 45.100 0.025 0.000 1.048 306 G HN 0.741 nan 8.290 nan 0.000 0.548 310 Y N 0.643 120.993 120.300 0.083 0.000 2.596 310 Y HA 0.811 5.349 4.550 -0.020 0.000 0.326 310 Y C 0.563 176.441 175.900 -0.036 0.000 1.167 310 Y CA -0.568 57.567 58.100 0.058 0.000 1.246 310 Y CB 2.193 40.661 38.460 0.013 0.000 1.347 310 Y HN 0.466 nan 8.280 nan 0.000 0.515 311 T N 0.754 115.371 114.554 0.105 0.000 2.889 311 T HA 0.718 5.055 4.350 -0.021 0.000 0.315 311 T C -1.751 172.905 174.700 -0.074 0.000 1.291 311 T CA -0.467 61.570 62.100 -0.106 0.000 1.028 311 T CB 0.813 69.497 68.868 -0.306 0.000 1.235 311 T HN 0.890 nan 8.240 nan 0.000 0.491 312 V N 0.953 120.777 119.914 -0.151 0.000 3.279 312 V HA 0.726 4.833 4.120 -0.021 0.000 0.296 312 V C -1.555 174.431 176.094 -0.180 0.000 1.470 312 V CA -1.285 60.933 62.300 -0.138 0.000 1.065 312 V CB 2.046 33.790 31.823 -0.131 0.000 1.124 312 V HN 0.819 nan 8.190 nan 0.000 0.461 313 N N 1.231 119.823 118.700 -0.181 0.000 2.419 313 N HA 0.656 5.383 4.740 -0.021 0.000 0.277 313 N C 0.227 175.612 175.510 -0.208 0.000 1.006 313 N CA 0.494 53.440 53.050 -0.174 0.000 0.923 313 N CB 1.983 40.353 38.487 -0.196 0.000 1.140 313 N HN 1.213 nan 8.380 nan 0.000 0.488 314 G N 0.411 109.183 108.800 -0.046 0.000 2.535 314 G HA2 0.264 4.212 3.960 -0.021 0.000 0.282 314 G HA3 0.264 4.212 3.960 -0.021 0.000 0.282 314 G C 0.607 175.446 174.900 -0.101 0.000 1.350 314 G CA -0.359 44.776 45.100 0.058 0.000 1.039 314 G HN 0.456 nan 8.290 nan 0.000 0.509 315 F N 0.582 120.578 119.950 0.076 0.000 2.234 315 F HA 0.293 4.807 4.527 -0.021 0.000 0.299 315 F C 1.680 177.415 175.800 -0.108 0.000 1.087 315 F CA 1.597 59.466 58.000 -0.219 0.000 1.340 315 F CB 0.040 38.812 39.000 -0.379 0.000 1.031 315 F HN 0.513 nan 8.300 nan 0.000 0.500 316 A N -0.969 121.949 122.820 0.163 0.000 2.568 316 A HA 0.509 4.816 4.320 -0.021 0.000 0.291 316 A C -0.660 176.802 177.584 -0.203 0.000 1.159 316 A CA -1.008 51.051 52.037 0.037 0.000 0.679 316 A CB 0.782 19.849 19.000 0.112 0.000 1.285 316 A HN -0.059 nan 8.150 nan 0.000 0.428 317 K N 0.366 120.639 120.400 -0.213 0.000 2.319 317 K HA 0.371 4.678 4.320 -0.021 0.000 0.265 317 K C 0.838 177.067 176.600 -0.618 0.000 1.000 317 K CA 0.517 56.595 56.287 -0.349 0.000 0.943 317 K CB 0.469 32.851 32.500 -0.196 0.000 0.950 317 K HN 0.871 nan 8.250 nan 0.000 0.485 318 G N 0.835 109.166 108.800 -0.782 0.000 2.690 318 G HA2 -0.089 3.858 3.960 -0.021 0.000 0.239 318 G HA3 -0.089 3.858 3.960 -0.021 0.000 0.239 318 G C -0.584 174.167 174.900 -0.248 0.000 1.233 318 G CA -0.085 44.585 45.100 -0.717 0.000 0.847 318 G HN 0.694 nan 8.290 nan 0.000 0.588 319 H N 0.053 119.039 119.070 -0.141 0.000 2.525 319 H HA 0.266 4.809 4.556 -0.021 0.000 0.339 319 H C 0.332 175.705 175.328 0.076 0.000 1.109 319 H CA -0.404 55.640 56.048 -0.006 0.000 1.352 319 H CB 0.969 30.781 29.762 0.084 0.000 1.461 319 H HN 0.218 nan 8.280 nan 0.000 0.533 320 Q N 4.037 123.480 119.800 -0.596 0.000 2.641 320 Q HA 0.112 4.440 4.340 -0.021 0.000 0.225 320 Q C 0.074 175.836 176.000 -0.396 0.000 1.309 320 Q CA -0.137 55.457 55.803 -0.350 0.000 0.935 320 Q CB -0.304 28.312 28.738 -0.203 0.000 1.557 320 Q HN 0.754 nan 8.270 nan 0.000 0.563 321 S N 0.063 115.778 115.700 0.024 0.000 2.633 321 S HA 0.162 4.620 4.470 -0.021 0.000 0.257 321 S C 1.036 175.771 174.600 0.226 0.000 1.265 321 S CA -0.692 57.617 58.200 0.181 0.000 0.980 321 S CB 0.338 63.736 63.200 0.329 0.000 1.017 321 S HN 0.499 nan 8.310 nan 0.000 0.577 322 F N 2.665 122.647 119.950 0.052 0.000 2.087 322 F HA -0.197 4.317 4.527 -0.021 0.000 0.299 322 F C 2.830 178.503 175.800 -0.211 0.000 1.100 322 F CA 2.343 60.296 58.000 -0.079 0.000 1.226 322 F CB -0.757 38.162 39.000 -0.136 0.000 0.983 322 F HN 0.749 nan 8.300 nan 0.000 0.479 323 Q N -0.638 118.953 119.800 -0.348 0.000 2.364 323 Q HA -0.222 4.105 4.340 -0.021 0.000 0.209 323 Q C 1.478 177.138 176.000 -0.567 0.000 0.977 323 Q CA 1.678 57.136 55.803 -0.576 0.000 0.885 323 Q CB -1.316 27.077 28.738 -0.576 0.000 0.941 323 Q HN 0.543 nan 8.270 nan 0.000 0.464 324 F N 0.993 120.886 119.950 -0.094 0.000 2.664 324 F HA 0.286 4.800 4.527 -0.021 0.000 0.303 324 F C 1.040 176.783 175.800 -0.094 0.000 1.092 324 F CA -0.665 57.290 58.000 -0.074 0.000 1.305 324 F CB 0.481 39.452 39.000 -0.049 0.000 1.054 324 F HN -0.020 nan 8.300 nan 0.000 0.565 325 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 325 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 325 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 325 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481