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 1ezz_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLARV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 N N 0.769 119.447 118.700 -0.036 0.000 2.492 2 N HA 0.353 5.088 4.740 -0.008 0.000 0.262 2 N C -1.564 174.000 175.510 0.090 0.000 1.202 2 N CA -0.634 52.432 53.050 0.027 0.000 0.926 2 N CB 0.840 39.336 38.487 0.016 0.000 1.078 2 N HN 0.193 nan 8.380 nan 0.000 0.454 3 P HA -0.185 nan 4.420 nan 0.000 0.218 3 P C 0.072 177.425 177.300 0.088 0.000 1.152 3 P CA 1.166 64.308 63.100 0.070 0.000 0.857 3 P CB 0.151 31.884 31.700 0.054 0.000 0.787 4 L N -1.705 119.579 121.223 0.103 0.000 2.935 4 L HA 0.314 4.649 4.340 -0.008 0.000 0.243 4 L C -0.920 176.043 176.870 0.155 0.000 1.313 4 L CA -1.019 53.884 54.840 0.105 0.000 0.969 4 L CB -0.497 41.614 42.059 0.087 0.000 1.320 4 L HN -0.116 nan 8.230 nan 0.000 0.511 5 Y N 1.432 121.740 120.300 0.014 0.000 2.342 5 Y HA 0.422 4.968 4.550 -0.007 0.000 0.338 5 Y C 0.372 176.269 175.900 -0.006 0.000 0.965 5 Y CA -0.859 57.243 58.100 0.004 0.000 1.159 5 Y CB 0.621 39.085 38.460 0.007 0.000 1.157 5 Y HN 0.514 nan 8.280 nan 0.000 0.486 6 Q N 4.489 124.067 119.800 -0.370 0.000 2.460 6 Q HA -0.221 4.114 4.340 -0.008 0.000 0.311 6 Q C -1.124 174.730 176.000 -0.244 0.000 1.396 6 Q CA 0.889 56.421 55.803 -0.453 0.000 0.838 6 Q CB -0.705 27.577 28.738 -0.761 0.000 1.140 6 Q HN 0.699 nan 8.270 nan 0.000 0.415 7 K N 1.347 121.669 120.400 -0.130 0.000 2.575 7 K HA 0.237 4.553 4.320 -0.008 0.000 0.236 7 K C -0.631 175.969 176.600 -0.001 0.000 0.976 7 K CA -0.800 55.471 56.287 -0.026 0.000 0.985 7 K CB 0.957 33.471 32.500 0.023 0.000 1.198 7 K HN 0.225 nan 8.250 nan 0.000 0.464 8 H N 3.426 122.481 119.070 -0.025 0.000 3.218 8 H HA -0.117 4.434 4.556 -0.008 0.000 0.259 8 H C 0.335 175.669 175.328 0.010 0.000 0.834 8 H CA 0.783 56.824 56.048 -0.012 0.000 1.424 8 H CB 0.190 29.944 29.762 -0.014 0.000 1.405 8 H HN 0.407 nan 8.280 nan 0.000 0.520 9 I N 6.180 126.807 120.570 0.096 0.000 2.260 9 I HA -0.082 4.083 4.170 -0.008 0.000 0.297 9 I C 0.704 176.886 176.117 0.108 0.000 1.143 9 I CA -0.007 61.351 61.300 0.097 0.000 1.271 9 I CB 0.270 38.326 38.000 0.092 0.000 1.461 9 I HN 0.451 nan 8.210 nan 0.000 0.530 10 I N 3.104 123.735 120.570 0.101 0.000 3.136 10 I HA 0.063 4.228 4.170 -0.008 0.000 0.262 10 I C 1.009 177.173 176.117 0.077 0.000 1.132 10 I CA 0.888 62.238 61.300 0.083 0.000 1.450 10 I CB 0.280 38.317 38.000 0.061 0.000 1.315 10 I HN 0.450 nan 8.210 nan 0.000 0.460 11 S N -0.733 115.009 115.700 0.070 0.000 2.548 11 S HA 0.368 4.834 4.470 -0.008 0.000 0.286 11 S C 0.576 175.216 174.600 0.067 0.000 1.098 11 S CA -0.524 57.717 58.200 0.068 0.000 0.930 11 S CB 1.004 64.236 63.200 0.053 0.000 1.070 11 S HN 0.096 nan 8.310 nan 0.000 0.480 12 I N 3.780 124.393 120.570 0.071 0.000 2.493 12 I HA 0.066 4.232 4.170 -0.008 0.000 0.254 12 I C 1.578 177.725 176.117 0.049 0.000 1.160 12 I CA 1.246 62.586 61.300 0.066 0.000 1.445 12 I CB -0.435 37.607 38.000 0.069 0.000 1.086 12 I HN 0.667 nan 8.210 nan 0.000 0.433 13 N N 0.471 119.194 118.700 0.039 0.000 2.521 13 N HA -0.078 4.658 4.740 -0.008 0.000 0.188 13 N C 0.831 176.352 175.510 0.017 0.000 1.146 13 N CA 0.573 53.634 53.050 0.018 0.000 0.893 13 N CB -0.120 38.372 38.487 0.008 0.000 0.975 13 N HN 0.378 nan 8.380 nan 0.000 0.451 14 D N -1.003 119.414 120.400 0.029 0.000 2.455 14 D HA 0.127 4.762 4.640 -0.008 0.000 0.228 14 D C 0.699 177.019 176.300 0.033 0.000 1.070 14 D CA -0.054 53.962 54.000 0.027 0.000 0.881 14 D CB 0.954 41.773 40.800 0.032 0.000 1.087 14 D HN 0.140 nan 8.370 nan 0.000 0.498 15 L N 0.530 121.779 121.223 0.043 0.000 2.476 15 L HA 0.226 4.562 4.340 -0.008 0.000 0.255 15 L C 0.652 177.543 176.870 0.036 0.000 1.218 15 L CA 0.182 55.052 54.840 0.050 0.000 0.819 15 L CB 0.944 43.043 42.059 0.067 0.000 1.119 15 L HN -0.088 nan 8.230 nan 0.000 0.485 16 S N -0.416 115.305 115.700 0.035 0.000 2.548 16 S HA 0.264 4.729 4.470 -0.008 0.000 0.286 16 S C 0.714 175.319 174.600 0.009 0.000 1.098 16 S CA -0.801 57.407 58.200 0.012 0.000 0.930 16 S CB 1.743 64.946 63.200 0.005 0.000 1.070 16 S HN 0.664 nan 8.310 nan 0.000 0.480 17 R N 1.960 122.433 120.500 -0.045 0.000 2.204 17 R HA -0.169 4.166 4.340 -0.008 0.000 0.253 17 R C 0.553 176.831 176.300 -0.037 0.000 1.172 17 R CA 2.336 58.371 56.100 -0.108 0.000 0.994 17 R CB -0.329 29.802 30.300 -0.283 0.000 0.874 17 R HN 0.698 nan 8.270 nan 0.000 0.462 18 D N 0.099 120.490 120.400 -0.014 0.000 2.149 18 D HA -0.097 4.538 4.640 -0.008 0.000 0.206 18 D C 1.365 177.694 176.300 0.048 0.000 0.967 18 D CA 0.921 54.930 54.000 0.015 0.000 0.848 18 D CB -0.230 40.574 40.800 0.007 0.000 0.998 18 D HN 0.256 nan 8.370 nan 0.000 0.474 19 D N 1.201 121.630 120.400 0.049 0.000 2.116 19 D HA -0.141 4.494 4.640 -0.008 0.000 0.193 19 D C 2.417 178.772 176.300 0.091 0.000 0.998 19 D CA 0.489 54.529 54.000 0.067 0.000 0.836 19 D CB -0.374 40.463 40.800 0.062 0.000 0.951 19 D HN 0.223 nan 8.370 nan 0.000 0.449 20 L N 0.857 122.144 121.223 0.106 0.000 2.012 20 L HA -0.187 4.149 4.340 -0.008 0.000 0.210 20 L C 2.346 179.320 176.870 0.175 0.000 1.073 20 L CA 0.959 55.892 54.840 0.155 0.000 0.748 20 L CB -0.391 41.793 42.059 0.209 0.000 0.891 20 L HN 0.048 nan 8.230 nan 0.000 0.431 21 N N -0.057 118.740 118.700 0.162 0.000 2.084 21 N HA -0.200 4.536 4.740 -0.008 0.000 0.190 21 N C 1.814 177.401 175.510 0.129 0.000 1.030 21 N CA 1.276 54.422 53.050 0.159 0.000 0.849 21 N CB -0.272 38.290 38.487 0.125 0.000 1.012 21 N HN 0.126 nan 8.380 nan 0.000 0.423 22 L N 1.808 123.094 121.223 0.104 0.000 1.971 22 L HA -0.165 4.171 4.340 -0.008 0.000 0.215 22 L C 2.309 179.242 176.870 0.105 0.000 1.072 22 L CA 1.457 56.352 54.840 0.092 0.000 0.758 22 L CB -1.076 41.029 42.059 0.077 0.000 0.889 22 L HN -0.083 nan 8.230 nan 0.000 0.433 23 V N -0.039 119.942 119.914 0.111 0.000 2.220 23 V HA -0.383 3.732 4.120 -0.008 0.000 0.250 23 V C 2.635 178.810 176.094 0.135 0.000 1.056 23 V CA 2.465 64.832 62.300 0.112 0.000 1.016 23 V CB -0.739 31.152 31.823 0.114 0.000 0.639 23 V HN 0.524 nan 8.190 nan 0.000 0.446 24 L N -0.046 121.288 121.223 0.185 0.000 2.083 24 L HA -0.160 4.176 4.340 -0.008 0.000 0.209 24 L C 2.704 179.751 176.870 0.295 0.000 1.083 24 L CA 1.572 56.592 54.840 0.299 0.000 0.752 24 L CB -0.952 41.284 42.059 0.296 0.000 0.899 24 L HN 0.376 nan 8.230 nan 0.000 0.433 25 A N -0.050 122.884 122.820 0.189 0.000 1.877 25 A HA -0.186 4.130 4.320 -0.008 0.000 0.216 25 A C 2.407 180.076 177.584 0.141 0.000 1.186 25 A CA 2.324 54.450 52.037 0.148 0.000 0.620 25 A CB -0.982 18.082 19.000 0.108 0.000 0.822 25 A HN 0.374 nan 8.150 nan 0.000 0.443 26 T N 0.545 115.173 114.554 0.123 0.000 2.622 26 T HA -0.105 4.241 4.350 -0.008 0.000 0.266 26 T C 2.253 177.026 174.700 0.122 0.000 1.047 26 T CA 2.076 64.239 62.100 0.105 0.000 1.159 26 T CB -0.764 68.157 68.868 0.088 0.000 0.863 26 T HN 0.672 nan 8.240 nan 0.000 0.422 27 A N 1.784 124.671 122.820 0.112 0.000 1.894 27 A HA -0.170 4.145 4.320 -0.008 0.000 0.220 27 A C 2.642 180.312 177.584 0.144 0.000 1.237 27 A CA 2.830 54.891 52.037 0.039 0.000 0.660 27 A CB -1.427 17.410 19.000 -0.271 0.000 0.835 27 A HN 0.593 nan 8.150 nan 0.000 0.461 28 A N -0.946 122.096 122.820 0.371 0.000 1.873 28 A HA -0.121 4.195 4.320 -0.008 0.000 0.215 28 A C 2.150 179.803 177.584 0.115 0.000 1.186 28 A CA 2.063 54.281 52.037 0.301 0.000 0.616 28 A CB -0.517 18.638 19.000 0.259 0.000 0.823 28 A HN 0.611 nan 8.150 nan 0.000 0.442 29 K N -0.395 120.074 120.400 0.115 0.000 2.044 29 K HA -0.128 4.187 4.320 -0.008 0.000 0.210 29 K C 1.879 178.529 176.600 0.083 0.000 1.049 29 K CA 1.756 58.090 56.287 0.080 0.000 0.927 29 K CB -0.317 32.229 32.500 0.076 0.000 0.713 29 K HN 0.458 nan 8.250 nan 0.000 0.443 30 L N 0.891 122.182 121.223 0.112 0.000 2.376 30 L HA -0.075 4.261 4.340 -0.008 0.000 0.219 30 L C 2.133 179.127 176.870 0.206 0.000 1.133 30 L CA 0.922 55.848 54.840 0.144 0.000 0.816 30 L CB -0.085 42.068 42.059 0.158 0.000 0.933 30 L HN 0.145 nan 8.230 nan 0.000 0.449 31 K N -0.355 120.119 120.400 0.123 0.000 2.439 31 K HA -0.066 4.250 4.320 -0.008 0.000 0.197 31 K C 1.718 178.316 176.600 -0.003 0.000 1.041 31 K CA 0.856 57.087 56.287 -0.092 0.000 0.970 31 K CB 0.118 32.267 32.500 -0.586 0.000 0.773 31 K HN 0.442 nan 8.250 nan 0.000 0.479 32 A N 0.503 123.351 122.820 0.048 0.000 1.911 32 A HA 0.024 4.339 4.320 -0.008 0.000 0.212 32 A C 0.521 178.149 177.584 0.073 0.000 1.189 32 A CA 0.816 52.881 52.037 0.046 0.000 0.639 32 A CB 0.011 19.031 19.000 0.034 0.000 0.839 32 A HN 0.358 nan 8.150 nan 0.000 0.449 33 N N -0.097 118.656 118.700 0.088 0.000 2.581 33 N HA 0.448 5.184 4.740 -0.008 0.000 0.279 33 N C -3.351 172.216 175.510 0.094 0.000 1.124 33 N CA -1.283 51.816 53.050 0.081 0.000 0.833 33 N CB 1.745 40.265 38.487 0.056 0.000 1.338 33 N HN -0.042 nan 8.380 nan 0.000 0.533 34 P HA 0.312 nan 4.420 nan 0.000 0.282 34 P C -1.235 176.102 177.300 0.061 0.000 1.249 34 P CA -0.401 62.758 63.100 0.098 0.000 0.806 34 P CB 0.915 32.679 31.700 0.106 0.000 0.984 35 Q N 3.065 122.894 119.800 0.048 0.000 2.431 35 Q HA 0.283 4.618 4.340 -0.008 0.000 0.249 35 Q C -1.970 174.046 176.000 0.025 0.000 1.025 35 Q CA -1.464 54.358 55.803 0.031 0.000 0.835 35 Q CB 0.869 29.621 28.738 0.023 0.000 1.207 35 Q HN 0.295 nan 8.270 nan 0.000 0.490 36 P HA -0.107 nan 4.420 nan 0.000 0.279 36 P C -0.952 176.361 177.300 0.023 0.000 1.451 36 P CA 0.571 63.686 63.100 0.026 0.000 0.783 36 P CB -0.073 31.644 31.700 0.027 0.000 1.490 37 E N -2.493 117.714 120.200 0.013 0.000 3.850 37 E HA 0.059 4.404 4.350 -0.008 0.000 0.168 37 E C 0.374 176.968 176.600 -0.011 0.000 1.035 37 E CA -0.277 56.123 56.400 -0.000 0.000 1.528 37 E CB -0.826 28.866 29.700 -0.014 0.000 1.154 37 E HN -0.084 nan 8.360 nan 0.000 0.383 38 L N 0.350 121.574 121.223 0.001 0.000 2.049 38 L HA 0.178 4.513 4.340 -0.008 0.000 0.203 38 L C 0.977 177.846 176.870 -0.001 0.000 1.074 38 L CA 1.783 56.624 54.840 0.001 0.000 0.749 38 L CB 0.014 42.081 42.059 0.013 0.000 0.907 38 L HN 0.432 nan 8.230 nan 0.000 0.439 39 L N 0.972 122.199 121.223 0.005 0.000 3.029 39 L HA 0.242 4.577 4.340 -0.008 0.000 0.231 39 L C 0.534 177.414 176.870 0.017 0.000 1.327 39 L CA -0.179 54.668 54.840 0.011 0.000 1.166 39 L CB -0.559 41.505 42.059 0.009 0.000 1.532 39 L HN 0.123 nan 8.230 nan 0.000 0.473 40 K N 0.253 120.652 120.400 -0.002 0.000 2.336 40 K HA -0.004 4.312 4.320 -0.008 0.000 0.262 40 K C 0.461 177.109 176.600 0.081 0.000 0.992 40 K CA 0.069 56.354 56.287 -0.005 0.000 0.927 40 K CB 0.177 32.606 32.500 -0.118 0.000 0.956 40 K HN 0.407 nan 8.250 nan 0.000 0.495 41 H N -0.610 118.470 119.070 0.016 0.000 3.141 41 H HA -0.208 4.343 4.556 -0.008 0.000 0.260 41 H C -0.728 174.607 175.328 0.013 0.000 1.132 41 H CA 0.921 56.978 56.048 0.015 0.000 1.171 41 H CB -0.715 29.055 29.762 0.015 0.000 1.274 41 H HN 0.437 nan 8.280 nan 0.000 0.329 42 K N 0.694 121.165 120.400 0.119 0.000 2.208 42 K HA 0.644 4.959 4.320 -0.008 0.000 0.247 42 K C -0.451 176.167 176.600 0.031 0.000 0.953 42 K CA -0.759 55.565 56.287 0.062 0.000 0.837 42 K CB 3.064 35.590 32.500 0.043 0.000 1.131 42 K HN -0.119 nan 8.250 nan 0.000 0.431 43 V N 3.333 123.256 119.914 0.016 0.000 2.487 43 V HA 0.428 4.543 4.120 -0.008 0.000 0.298 43 V C -0.287 175.791 176.094 -0.027 0.000 1.028 43 V CA -0.856 61.443 62.300 -0.001 0.000 0.860 43 V CB 1.383 33.217 31.823 0.019 0.000 0.991 43 V HN 0.641 nan 8.190 nan 0.000 0.427 44 I N 3.029 123.562 120.570 -0.062 0.000 2.648 44 I HA 0.733 4.898 4.170 -0.008 0.000 0.304 44 I C 0.565 176.622 176.117 -0.100 0.000 1.009 44 I CA -0.445 60.798 61.300 -0.095 0.000 1.114 44 I CB 2.170 40.088 38.000 -0.136 0.000 1.293 44 I HN 0.742 nan 8.210 nan 0.000 0.449 45 A N 3.333 126.082 122.820 -0.119 0.000 2.247 45 A HA 0.656 4.971 4.320 -0.008 0.000 0.313 45 A C 0.075 177.558 177.584 -0.170 0.000 1.109 45 A CA -0.371 51.582 52.037 -0.141 0.000 0.890 45 A CB 1.315 20.226 19.000 -0.147 0.000 1.239 45 A HN 0.612 nan 8.150 nan 0.000 0.506 46 S N -0.754 114.819 115.700 -0.211 0.000 2.730 46 S HA 0.216 4.681 4.470 -0.008 0.000 0.150 46 S C -1.154 173.315 174.600 -0.219 0.000 1.139 46 S CA -0.533 57.594 58.200 -0.122 0.000 1.155 46 S CB -0.764 62.416 63.200 -0.033 0.000 1.682 46 S HN 0.799 nan 8.310 nan 0.000 0.452 47 C N 3.111 122.191 119.300 -0.367 0.000 2.459 47 C HA 0.392 4.848 4.460 -0.008 0.000 0.358 47 C C 0.146 175.023 174.990 -0.188 0.000 1.162 47 C CA -0.375 58.242 59.018 -0.668 0.000 1.559 47 C CB -2.356 25.113 27.740 -0.452 0.000 2.132 47 C HN 0.690 nan 8.230 nan 0.000 0.536 48 F N 3.106 122.907 119.950 -0.249 0.000 2.359 48 F HA 0.330 4.851 4.527 -0.010 0.000 0.355 48 F C 0.975 176.876 175.800 0.169 0.000 1.132 48 F CA -0.847 57.179 58.000 0.043 0.000 1.246 48 F CB -0.093 38.926 39.000 0.032 0.000 1.569 48 F HN 0.550 nan 8.300 nan 0.000 0.561 49 F N 0.322 120.410 119.950 0.230 0.000 2.134 49 F HA -0.124 4.397 4.527 -0.010 0.000 0.299 49 F C 1.540 177.381 175.800 0.069 0.000 1.097 49 F CA 1.110 59.224 58.000 0.189 0.000 1.264 49 F CB -0.018 39.059 39.000 0.130 0.000 1.001 49 F HN 0.226 nan 8.300 nan 0.000 0.479 50 E N 0.630 120.973 120.200 0.238 0.000 2.166 50 E HA 0.512 4.858 4.350 -0.008 0.000 0.275 50 E C -0.508 176.241 176.600 0.249 0.000 0.941 50 E CA -0.758 55.727 56.400 0.142 0.000 0.784 50 E CB 1.340 31.072 29.700 0.053 0.000 1.115 50 E HN 0.094 nan 8.360 nan 0.000 0.399 51 A N 3.120 126.066 122.820 0.209 0.000 2.386 51 A HA 0.398 4.714 4.320 -0.008 0.000 0.246 51 A C -0.052 177.684 177.584 0.253 0.000 1.089 51 A CA 0.238 52.415 52.037 0.233 0.000 0.790 51 A CB 0.702 19.773 19.000 0.118 0.000 1.042 51 A HN 0.524 nan 8.150 nan 0.000 0.497 52 S N -1.006 114.825 115.700 0.217 0.000 2.232 52 S HA 0.140 4.605 4.470 -0.008 0.000 0.288 52 S C 0.186 174.825 174.600 0.065 0.000 0.681 52 S CA 0.215 58.531 58.200 0.194 0.000 0.814 52 S CB -0.785 62.605 63.200 0.317 0.000 1.227 52 S HN 1.797 nan 8.310 nan 0.000 0.439 53 T N 1.540 116.086 114.554 -0.013 0.000 3.148 53 T HA 0.186 4.531 4.350 -0.008 0.000 0.253 53 T C 1.412 176.094 174.700 -0.029 0.000 1.134 53 T CA 0.367 62.417 62.100 -0.082 0.000 1.051 53 T CB -0.010 68.821 68.868 -0.061 0.000 0.959 53 T HN 0.562 nan 8.240 nan 0.000 0.525 54 R N 0.984 121.505 120.500 0.036 0.000 2.055 54 R HA 0.055 4.391 4.340 -0.008 0.000 0.221 54 R C 2.228 178.570 176.300 0.071 0.000 1.154 54 R CA 1.275 57.408 56.100 0.055 0.000 0.975 54 R CB -0.485 29.865 30.300 0.083 0.000 0.869 54 R HN 0.295 nan 8.270 nan 0.000 0.437 55 T N 0.976 115.620 114.554 0.149 0.000 3.007 55 T HA -0.066 4.280 4.350 -0.008 0.000 0.270 55 T C 1.629 176.521 174.700 0.320 0.000 1.107 55 T CA 0.852 63.094 62.100 0.236 0.000 1.118 55 T CB -0.088 69.010 68.868 0.382 0.000 0.889 55 T HN 0.208 nan 8.240 nan 0.000 0.506 56 R N 0.228 120.722 120.500 -0.010 0.000 2.057 56 R HA 0.117 4.452 4.340 -0.008 0.000 0.224 56 R C 2.283 178.505 176.300 -0.130 0.000 1.136 56 R CA 0.446 56.248 56.100 -0.498 0.000 0.968 56 R CB -0.344 29.317 30.300 -1.064 0.000 0.863 56 R HN 0.231 nan 8.270 nan 0.000 0.433 57 L N 1.348 122.515 121.223 -0.093 0.000 1.971 57 L HA -0.229 4.106 4.340 -0.008 0.000 0.215 57 L C 2.573 179.462 176.870 0.033 0.000 1.072 57 L CA 2.527 57.351 54.840 -0.026 0.000 0.758 57 L CB -1.271 40.777 42.059 -0.019 0.000 0.889 57 L HN 0.353 nan 8.230 nan 0.000 0.433 58 S N -0.594 115.128 115.700 0.037 0.000 2.353 58 S HA -0.245 4.220 4.470 -0.008 0.000 0.222 58 S C 2.046 176.707 174.600 0.102 0.000 1.035 58 S CA 1.198 59.414 58.200 0.027 0.000 1.025 58 S CB -1.006 62.173 63.200 -0.035 0.000 0.902 58 S HN 0.242 nan 8.310 nan 0.000 0.440 59 F N 2.513 122.494 119.950 0.051 0.000 2.069 59 F HA 0.029 4.550 4.527 -0.009 0.000 0.298 59 F C 2.687 178.487 175.800 0.000 0.000 1.113 59 F CA 1.248 59.278 58.000 0.051 0.000 1.214 59 F CB -0.996 38.087 39.000 0.139 0.000 0.978 59 F HN 0.327 nan 8.300 nan 0.000 0.474 60 E N -1.205 119.111 120.200 0.192 0.000 2.204 60 E HA -0.152 4.193 4.350 -0.008 0.000 0.195 60 E C 2.008 178.669 176.600 0.102 0.000 0.990 60 E CA 1.536 57.975 56.400 0.065 0.000 0.821 60 E CB -0.178 29.556 29.700 0.056 0.000 0.750 60 E HN 0.346 nan 8.360 nan 0.000 0.477 61 T N 0.282 114.907 114.554 0.118 0.000 2.812 61 T HA -0.158 4.187 4.350 -0.008 0.000 0.264 61 T C 2.174 176.911 174.700 0.062 0.000 1.042 61 T CA 1.383 63.548 62.100 0.108 0.000 1.140 61 T CB -0.235 68.661 68.868 0.047 0.000 0.870 61 T HN 0.253 nan 8.240 nan 0.000 0.445 62 S N 1.888 117.613 115.700 0.043 0.000 2.382 62 S HA -0.086 4.379 4.470 -0.008 0.000 0.228 62 S C 2.185 176.783 174.600 -0.003 0.000 1.027 62 S CA 0.962 59.163 58.200 0.001 0.000 0.991 62 S CB -0.671 62.564 63.200 0.058 0.000 0.823 62 S HN 0.369 nan 8.310 nan 0.000 0.469 63 M N 0.464 120.050 119.600 -0.025 0.000 2.149 63 M HA -0.127 4.349 4.480 -0.008 0.000 0.261 63 M C 2.163 178.352 176.300 -0.185 0.000 1.064 63 M CA 1.945 57.160 55.300 -0.142 0.000 1.102 63 M CB -0.541 31.907 32.600 -0.255 0.000 1.369 63 M HN 0.533 nan 8.290 nan 0.000 0.408 64 H N -0.987 118.083 119.070 -0.000 0.000 2.415 64 H HA 0.078 4.630 4.556 -0.008 0.000 0.297 64 H C 1.922 177.243 175.328 -0.011 0.000 1.048 64 H CA 0.604 56.649 56.048 -0.005 0.000 1.365 64 H CB 0.238 29.997 29.762 -0.006 0.000 1.421 64 H HN 0.095 nan 8.280 nan 0.000 0.533 65 R N 0.596 121.145 120.500 0.082 0.000 2.293 65 R HA -0.020 4.315 4.340 -0.008 0.000 0.219 65 R C 0.833 177.143 176.300 0.017 0.000 1.091 65 R CA 0.579 56.695 56.100 0.026 0.000 1.004 65 R CB -0.208 30.069 30.300 -0.039 0.000 0.865 65 R HN 0.387 nan 8.270 nan 0.000 0.469 66 L N 0.057 121.289 121.223 0.014 0.000 2.872 66 L HA 0.225 4.561 4.340 -0.008 0.000 0.245 66 L C 0.535 177.415 176.870 0.016 0.000 1.211 66 L CA -0.166 54.679 54.840 0.009 0.000 1.013 66 L CB 0.288 42.345 42.059 -0.003 0.000 1.326 66 L HN 0.234 nan 8.230 nan 0.000 0.525 67 G N 1.064 109.887 108.800 0.039 0.000 2.379 67 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.297 67 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.297 67 G C 0.293 175.220 174.900 0.045 0.000 1.004 67 G CA 0.520 45.651 45.100 0.052 0.000 0.921 67 G HN 0.537 nan 8.290 nan 0.000 0.511 68 A N -0.832 121.996 122.820 0.013 0.000 2.288 68 A HA 0.929 5.244 4.320 -0.008 0.000 0.328 68 A C 0.438 178.000 177.584 -0.036 0.000 1.123 68 A CA 0.191 52.217 52.037 -0.018 0.000 0.861 68 A CB 1.397 20.359 19.000 -0.064 0.000 1.272 68 A HN 0.875 nan 8.150 nan 0.000 0.490 69 S N -0.652 115.033 115.700 -0.024 0.000 2.509 69 S HA 0.616 5.081 4.470 -0.008 0.000 0.297 69 S C -0.614 173.947 174.600 -0.066 0.000 1.118 69 S CA -0.477 57.723 58.200 -0.001 0.000 1.074 69 S CB 1.404 64.626 63.200 0.038 0.000 1.038 69 S HN 0.688 nan 8.310 nan 0.000 0.498 70 V N 2.738 122.621 119.914 -0.051 0.000 2.540 70 V HA 0.728 4.843 4.120 -0.008 0.000 0.302 70 V C -0.246 175.844 176.094 -0.006 0.000 1.035 70 V CA -0.898 61.359 62.300 -0.072 0.000 0.873 70 V CB 1.258 33.001 31.823 -0.135 0.000 0.992 70 V HN 0.740 nan 8.190 nan 0.000 0.428 71 V N 0.951 120.852 119.914 -0.022 0.000 2.769 71 V HA 1.156 5.271 4.120 -0.008 0.000 0.312 71 V C 0.163 176.224 176.094 -0.055 0.000 1.061 71 V CA 0.183 62.484 62.300 0.002 0.000 0.931 71 V CB 1.247 33.095 31.823 0.041 0.000 1.010 71 V HN 1.652 nan 8.190 nan 0.000 0.433 72 G N 2.169 110.945 108.800 -0.040 0.000 2.356 72 G HA2 0.518 4.474 3.960 -0.008 0.000 0.288 72 G HA3 0.518 4.474 3.960 -0.008 0.000 0.288 72 G C -1.528 173.339 174.900 -0.055 0.000 1.302 72 G CA -0.168 44.813 45.100 -0.197 0.000 0.887 72 G HN 1.972 nan 8.290 nan 0.000 0.521 73 F N -1.892 118.038 119.950 -0.032 0.000 2.629 73 F HA 0.884 5.408 4.527 -0.006 0.000 0.316 73 F C 0.123 175.921 175.800 -0.003 0.000 1.081 73 F CA -1.153 56.822 58.000 -0.041 0.000 0.954 73 F CB 2.069 41.016 39.000 -0.088 0.000 1.337 73 F HN 0.609 nan 8.300 nan 0.000 0.474 74 S N 1.016 116.856 115.700 0.233 0.000 2.080 74 S HA 0.208 4.674 4.470 -0.008 0.000 0.162 74 S C -1.138 173.567 174.600 0.176 0.000 1.618 74 S CA -0.513 57.782 58.200 0.158 0.000 1.200 74 S CB -0.814 62.382 63.200 -0.007 0.000 1.135 74 S HN 0.719 nan 8.310 nan 0.000 0.455 75 D N 2.260 122.807 120.400 0.245 0.000 2.458 75 D HA 0.283 4.918 4.640 -0.008 0.000 0.243 75 D C 0.844 177.196 176.300 0.086 0.000 1.146 75 D CA 0.422 54.481 54.000 0.099 0.000 0.877 75 D CB 1.014 41.824 40.800 0.017 0.000 1.176 75 D HN 0.429 nan 8.370 nan 0.000 0.461 76 S N 2.610 118.334 115.700 0.040 0.000 4.213 76 S HA 0.617 5.083 4.470 -0.008 0.000 0.205 76 S C 0.943 175.554 174.600 0.019 0.000 1.008 76 S CA -0.096 58.125 58.200 0.035 0.000 1.742 76 S CB 0.112 63.326 63.200 0.022 0.000 0.754 76 S HN 0.547 nan 8.310 nan 0.000 0.715 77 A N 0.405 123.230 122.820 0.008 0.000 2.211 77 A HA 0.306 4.621 4.320 -0.008 0.000 0.208 77 A C 1.613 179.193 177.584 -0.007 0.000 1.250 77 A CA 0.008 52.045 52.037 0.000 0.000 0.935 77 A CB -0.647 18.354 19.000 0.001 0.000 0.982 77 A HN 0.638 nan 8.150 nan 0.000 0.490 78 N N 0.631 119.326 118.700 -0.009 0.000 2.609 78 N HA -0.084 4.652 4.740 -0.008 0.000 0.190 78 N C 0.035 175.532 175.510 -0.021 0.000 1.157 78 N CA 1.347 54.388 53.050 -0.014 0.000 0.918 78 N CB 0.121 38.601 38.487 -0.013 0.000 0.978 78 N HN 0.301 nan 8.380 nan 0.000 0.448 79 T N -0.698 113.841 114.554 -0.026 0.000 3.243 79 T HA 0.063 4.408 4.350 -0.008 0.000 0.264 79 T C 1.299 175.981 174.700 -0.030 0.000 1.000 79 T CA -0.257 61.820 62.100 -0.039 0.000 0.901 79 T CB 0.281 69.109 68.868 -0.067 0.000 1.083 79 T HN 0.061 nan 8.240 nan 0.000 0.559 80 S N 1.987 117.675 115.700 -0.019 0.000 2.469 80 S HA -0.076 4.389 4.470 -0.008 0.000 0.238 80 S C 1.809 176.401 174.600 -0.014 0.000 0.998 80 S CA 0.676 58.868 58.200 -0.013 0.000 0.957 80 S CB -0.470 62.723 63.200 -0.011 0.000 0.764 80 S HN 0.592 nan 8.310 nan 0.000 0.514 81 L N 0.304 121.516 121.223 -0.019 0.000 2.642 81 L HA 0.327 4.662 4.340 -0.008 0.000 0.236 81 L C 1.970 178.827 176.870 -0.022 0.000 1.169 81 L CA 1.193 56.022 54.840 -0.019 0.000 0.851 81 L CB -1.279 40.767 42.059 -0.022 0.000 0.968 81 L HN 0.223 nan 8.230 nan 0.000 0.453 82 G N 0.217 109.003 108.800 -0.023 0.000 2.492 82 G HA2 -0.174 3.782 3.960 -0.008 0.000 0.214 82 G HA3 -0.174 3.782 3.960 -0.008 0.000 0.214 82 G C 1.493 176.390 174.900 -0.004 0.000 1.147 82 G CA 0.366 45.453 45.100 -0.021 0.000 0.809 82 G HN 0.471 nan 8.290 nan 0.000 0.533 83 K N 0.672 121.071 120.400 -0.001 0.000 2.317 83 K HA -0.246 4.069 4.320 -0.008 0.000 0.206 83 K C 0.685 177.286 176.600 0.002 0.000 1.039 83 K CA 1.120 57.409 56.287 0.002 0.000 0.935 83 K CB -0.307 32.191 32.500 -0.003 0.000 0.733 83 K HN 0.180 nan 8.250 nan 0.000 0.487 84 K N 0.349 120.748 120.400 -0.002 0.000 2.469 84 K HA 0.059 4.374 4.320 -0.008 0.000 0.274 84 K C 0.836 177.436 176.600 0.000 0.000 0.983 84 K CA 0.729 57.015 56.287 -0.002 0.000 0.974 84 K CB 0.215 32.712 32.500 -0.005 0.000 0.913 84 K HN 0.314 nan 8.250 nan 0.000 0.493 85 G N 1.935 110.734 108.800 -0.001 0.000 3.218 85 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.210 85 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.210 85 G C -0.198 174.700 174.900 -0.003 0.000 1.032 85 G CA 0.284 45.383 45.100 -0.002 0.000 1.627 85 G HN 0.609 nan 8.290 nan 0.000 0.547 86 E N 0.726 120.927 120.200 0.001 0.000 2.055 86 E HA 0.400 4.745 4.350 -0.008 0.000 0.274 86 E C 0.655 177.256 176.600 0.001 0.000 0.949 86 E CA -0.771 55.630 56.400 0.003 0.000 0.775 86 E CB 0.391 30.096 29.700 0.008 0.000 1.097 86 E HN 0.101 nan 8.360 nan 0.000 0.404 87 T N 1.682 116.221 114.554 -0.025 0.000 2.904 87 T HA 0.104 4.450 4.350 -0.008 0.000 0.290 87 T C 1.188 175.837 174.700 -0.084 0.000 1.018 87 T CA -0.690 61.372 62.100 -0.062 0.000 1.075 87 T CB 1.076 69.885 68.868 -0.098 0.000 0.986 87 T HN 0.675 nan 8.240 nan 0.000 0.523 88 L N 1.787 122.929 121.223 -0.135 0.000 2.131 88 L HA 0.043 4.378 4.340 -0.008 0.000 0.210 88 L C 2.770 179.469 176.870 -0.285 0.000 1.092 88 L CA 1.734 56.468 54.840 -0.177 0.000 0.759 88 L CB -1.032 40.815 42.059 -0.354 0.000 0.903 88 L HN 0.963 nan 8.230 nan 0.000 0.435 89 A N 0.086 122.622 122.820 -0.472 0.000 1.892 89 A HA -0.279 4.036 4.320 -0.008 0.000 0.218 89 A C 1.927 179.254 177.584 -0.428 0.000 1.188 89 A CA 2.242 53.747 52.037 -0.887 0.000 0.631 89 A CB -0.748 17.656 19.000 -0.993 0.000 0.822 89 A HN 0.582 nan 8.150 nan 0.000 0.447 90 D N -0.831 119.449 120.400 -0.199 0.000 2.162 90 D HA -0.065 4.571 4.640 -0.008 0.000 0.203 90 D C 2.004 178.291 176.300 -0.022 0.000 0.967 90 D CA 1.690 55.655 54.000 -0.058 0.000 0.840 90 D CB -0.780 40.008 40.800 -0.020 0.000 0.972 90 D HN 0.443 nan 8.370 nan 0.000 0.482 91 T N 1.525 116.069 114.554 -0.016 0.000 2.778 91 T HA -0.114 4.232 4.350 -0.008 0.000 0.269 91 T C 1.966 176.692 174.700 0.044 0.000 1.050 91 T CA 0.615 62.746 62.100 0.052 0.000 1.137 91 T CB 0.165 69.134 68.868 0.169 0.000 0.860 91 T HN 0.137 nan 8.240 nan 0.000 0.468 92 I N 0.970 121.542 120.570 0.004 0.000 2.494 92 I HA 0.019 4.184 4.170 -0.008 0.000 0.250 92 I C 2.555 178.696 176.117 0.040 0.000 1.112 92 I CA 0.742 62.053 61.300 0.017 0.000 1.438 92 I CB -1.094 36.901 38.000 -0.008 0.000 1.111 92 I HN 0.180 nan 8.210 nan 0.000 0.431 93 S N 0.970 116.707 115.700 0.062 0.000 2.368 93 S HA -0.120 4.345 4.470 -0.008 0.000 0.225 93 S C 2.232 176.888 174.600 0.095 0.000 1.030 93 S CA 1.093 59.357 58.200 0.107 0.000 0.999 93 S CB -0.316 62.963 63.200 0.132 0.000 0.844 93 S HN 0.183 nan 8.310 nan 0.000 0.459 94 V N 2.429 122.390 119.914 0.078 0.000 2.214 94 V HA -0.165 3.950 4.120 -0.008 0.000 0.245 94 V C 2.235 178.342 176.094 0.021 0.000 1.047 94 V CA 1.487 63.862 62.300 0.125 0.000 0.998 94 V CB -0.537 31.341 31.823 0.093 0.000 0.633 94 V HN 0.420 nan 8.190 nan 0.000 0.446 95 I N -0.011 120.427 120.570 -0.221 0.000 2.236 95 I HA -0.285 3.880 4.170 -0.008 0.000 0.249 95 I C 2.627 178.638 176.117 -0.176 0.000 1.102 95 I CA 1.929 62.954 61.300 -0.458 0.000 1.365 95 I CB -0.776 37.079 38.000 -0.242 0.000 1.051 95 I HN 0.354 nan 8.210 nan 0.000 0.420 96 S N -0.002 115.691 115.700 -0.011 0.000 2.382 96 S HA -0.182 4.284 4.470 -0.008 0.000 0.228 96 S C 1.971 176.636 174.600 0.109 0.000 1.027 96 S CA 2.051 60.283 58.200 0.052 0.000 0.991 96 S CB -0.260 62.986 63.200 0.076 0.000 0.823 96 S HN 0.731 nan 8.310 nan 0.000 0.469 97 T N -1.102 113.563 114.554 0.185 0.000 2.867 97 T HA -0.071 4.275 4.350 -0.008 0.000 0.268 97 T C 1.514 176.382 174.700 0.281 0.000 1.057 97 T CA 0.995 63.226 62.100 0.218 0.000 1.136 97 T CB -0.721 68.276 68.868 0.216 0.000 0.874 97 T HN 0.645 nan 8.240 nan 0.000 0.466 98 Y N 1.736 122.049 120.300 0.022 0.000 2.337 98 Y HA 0.223 4.768 4.550 -0.007 0.000 0.293 98 Y C 1.785 177.688 175.900 0.005 0.000 1.123 98 Y CA -0.049 58.059 58.100 0.015 0.000 1.201 98 Y CB 0.049 38.520 38.460 0.019 0.000 1.011 98 Y HN 0.258 nan 8.280 nan 0.000 0.545 99 V N -3.802 116.209 119.914 0.161 0.000 3.271 99 V HA 0.375 4.490 4.120 -0.008 0.000 0.305 99 V C -0.169 175.945 176.094 0.034 0.000 1.303 99 V CA -0.743 61.602 62.300 0.074 0.000 1.038 99 V CB 1.366 33.208 31.823 0.032 0.000 1.197 99 V HN -0.175 nan 8.190 nan 0.000 0.478 100 D N 0.502 120.904 120.400 0.004 0.000 2.615 100 D HA 0.496 5.132 4.640 -0.008 0.000 0.259 100 D C 0.594 176.864 176.300 -0.050 0.000 0.999 100 D CA 1.483 55.475 54.000 -0.014 0.000 0.938 100 D CB 0.826 41.622 40.800 -0.006 0.000 1.121 100 D HN 0.929 nan 8.370 nan 0.000 0.487 101 A N 0.862 123.642 122.820 -0.067 0.000 2.429 101 A HA 0.565 4.880 4.320 -0.008 0.000 0.289 101 A C -0.728 176.788 177.584 -0.113 0.000 1.043 101 A CA -0.565 51.410 52.037 -0.103 0.000 0.722 101 A CB 0.954 19.886 19.000 -0.112 0.000 1.243 101 A HN 0.012 nan 8.150 nan 0.000 0.415 102 I N 1.811 122.318 120.570 -0.105 0.000 2.472 102 I HA 0.424 4.589 4.170 -0.008 0.000 0.290 102 I C -0.368 175.661 176.117 -0.147 0.000 1.016 102 I CA -0.743 60.492 61.300 -0.108 0.000 1.348 102 I CB 1.663 39.629 38.000 -0.056 0.000 1.417 102 I HN 0.289 nan 8.210 nan 0.000 0.521 103 V N 7.339 127.141 119.914 -0.187 0.000 2.444 103 V HA 0.515 4.630 4.120 -0.008 0.000 0.294 103 V C -0.168 175.823 176.094 -0.173 0.000 1.022 103 V CA -0.444 61.703 62.300 -0.255 0.000 0.850 103 V CB 1.611 33.167 31.823 -0.445 0.000 0.992 103 V HN 0.756 nan 8.190 nan 0.000 0.426 104 M N 4.986 124.500 119.600 -0.144 0.000 2.550 104 M HA 0.834 5.309 4.480 -0.008 0.000 0.292 104 M C -1.139 175.028 176.300 -0.221 0.000 1.221 104 M CA -0.904 54.316 55.300 -0.133 0.000 0.873 104 M CB 2.667 35.286 32.600 0.032 0.000 1.727 104 M HN 0.468 nan 8.290 nan 0.000 0.459 105 R N 1.119 121.458 120.500 -0.268 0.000 2.686 105 R HA 0.648 4.983 4.340 -0.008 0.000 0.283 105 R C -1.873 174.461 176.300 0.057 0.000 0.978 105 R CA -0.322 55.610 56.100 -0.279 0.000 0.897 105 R CB 1.676 31.559 30.300 -0.695 0.000 1.192 105 R HN 0.920 nan 8.270 nan 0.000 0.457 106 H N 3.051 122.067 119.070 -0.091 0.000 3.064 106 H HA 0.265 4.818 4.556 -0.004 0.000 0.352 106 H C -2.422 172.868 175.328 -0.063 0.000 1.260 106 H CA -1.846 54.157 56.048 -0.074 0.000 1.160 106 H CB 2.866 32.492 29.762 -0.227 0.000 1.879 106 H HN 0.425 nan 8.280 nan 0.000 0.544 107 P HA -0.001 nan 4.420 nan 0.000 0.221 107 P C -0.349 176.941 177.300 -0.017 0.000 1.155 107 P CA 0.834 63.854 63.100 -0.133 0.000 0.812 107 P CB 0.603 32.177 31.700 -0.211 0.000 0.801 108 Q N 0.119 119.987 119.800 0.114 0.000 2.230 108 Q HA 0.245 4.580 4.340 -0.008 0.000 0.248 108 Q C -0.369 175.682 176.000 0.085 0.000 0.915 108 Q CA -0.131 55.739 55.803 0.112 0.000 0.900 108 Q CB 0.404 29.220 28.738 0.129 0.000 1.229 108 Q HN -0.001 nan 8.270 nan 0.000 0.439 109 E N 0.515 120.733 120.200 0.030 0.000 2.217 109 E HA 0.442 4.787 4.350 -0.008 0.000 0.279 109 E C 0.414 177.006 176.600 -0.013 0.000 1.068 109 E CA 0.679 57.084 56.400 0.009 0.000 0.882 109 E CB 0.461 30.165 29.700 0.007 0.000 1.039 109 E HN 0.794 nan 8.360 nan 0.000 0.418 110 G N 2.057 110.836 108.800 -0.035 0.000 2.234 110 G HA2 -0.130 3.826 3.960 -0.008 0.000 0.153 110 G HA3 -0.130 3.826 3.960 -0.008 0.000 0.153 110 G C 0.839 175.664 174.900 -0.125 0.000 1.013 110 G CA 0.020 45.084 45.100 -0.060 0.000 0.712 110 G HN 0.624 nan 8.290 nan 0.000 0.491 111 A N 1.342 124.058 122.820 -0.172 0.000 2.037 111 A HA 0.422 4.738 4.320 -0.008 0.000 0.200 111 A C 2.874 180.335 177.584 -0.206 0.000 1.230 111 A CA 3.349 55.187 52.037 -0.333 0.000 0.695 111 A CB -1.372 17.447 19.000 -0.303 0.000 0.883 111 A HN 1.826 nan 8.150 nan 0.000 0.502 112 A N -0.652 122.093 122.820 -0.125 0.000 1.923 112 A HA -0.375 3.941 4.320 -0.008 0.000 0.222 112 A C 2.229 179.790 177.584 -0.038 0.000 1.258 112 A CA 3.311 55.316 52.037 -0.053 0.000 0.670 112 A CB -0.838 18.159 19.000 -0.005 0.000 0.834 112 A HN 0.695 nan 8.150 nan 0.000 0.470 113 R N -0.729 119.746 120.500 -0.042 0.000 2.094 113 R HA -0.142 4.194 4.340 -0.008 0.000 0.239 113 R C 2.195 178.472 176.300 -0.039 0.000 1.137 113 R CA 2.013 58.087 56.100 -0.043 0.000 0.943 113 R CB -0.585 29.696 30.300 -0.033 0.000 0.850 113 R HN 0.561 nan 8.270 nan 0.000 0.433 114 L N -0.121 121.081 121.223 -0.034 0.000 2.079 114 L HA -0.123 4.213 4.340 -0.008 0.000 0.210 114 L C 2.239 179.186 176.870 0.129 0.000 1.081 114 L CA 1.754 56.614 54.840 0.033 0.000 0.752 114 L CB -0.344 41.685 42.059 -0.050 0.000 0.896 114 L HN 0.405 nan 8.230 nan 0.000 0.433 115 A N -1.405 121.423 122.820 0.013 0.000 1.969 115 A HA -0.167 4.148 4.320 -0.008 0.000 0.218 115 A C 2.204 179.871 177.584 0.138 0.000 1.169 115 A CA 1.899 53.976 52.037 0.067 0.000 0.635 115 A CB -0.924 18.071 19.000 -0.008 0.000 0.810 115 A HN 0.468 nan 8.150 nan 0.000 0.445 116 T N 0.607 115.166 114.554 0.008 0.000 2.699 116 T HA -0.191 4.154 4.350 -0.008 0.000 0.268 116 T C 1.390 176.011 174.700 -0.132 0.000 1.036 116 T CA 1.882 63.855 62.100 -0.211 0.000 1.147 116 T CB -0.360 68.221 68.868 -0.478 0.000 0.862 116 T HN 0.707 nan 8.240 nan 0.000 0.446 117 E N -0.291 119.878 120.200 -0.052 0.000 2.526 117 E HA 0.030 4.376 4.350 -0.008 0.000 0.198 117 E C 0.118 176.450 176.600 -0.445 0.000 1.091 117 E CA 0.409 56.671 56.400 -0.229 0.000 0.880 117 E CB -0.072 29.455 29.700 -0.288 0.000 0.873 117 E HN 0.588 nan 8.360 nan 0.000 0.527 118 F N -1.617 118.303 119.950 -0.050 0.000 2.944 118 F HA 0.107 4.631 4.527 -0.005 0.000 0.332 118 F C 1.315 177.116 175.800 0.002 0.000 1.215 118 F CA -0.202 57.785 58.000 -0.022 0.000 1.079 118 F CB 0.839 39.825 39.000 -0.023 0.000 1.272 118 F HN -0.003 nan 8.300 nan 0.000 0.509 119 S N -1.909 113.882 115.700 0.151 0.000 3.019 119 S HA 0.480 4.945 4.470 -0.008 0.000 0.258 119 S C 1.858 176.530 174.600 0.120 0.000 1.082 119 S CA 0.560 58.844 58.200 0.139 0.000 0.836 119 S CB 0.197 63.497 63.200 0.166 0.000 0.834 119 S HN 0.432 nan 8.310 nan 0.000 0.457 120 G N 3.690 112.571 108.800 0.135 0.000 3.133 120 G HA2 -0.528 3.427 3.960 -0.008 0.000 0.357 120 G HA3 -0.528 3.427 3.960 -0.008 0.000 0.357 120 G C 1.051 176.042 174.900 0.152 0.000 1.229 120 G CA 1.149 46.335 45.100 0.144 0.000 1.018 120 G HN 0.498 nan 8.290 nan 0.000 0.635 121 N N 0.782 119.517 118.700 0.058 0.000 2.096 121 N HA -0.103 4.632 4.740 -0.008 0.000 0.195 121 N C 1.301 176.795 175.510 -0.027 0.000 1.017 121 N CA 1.492 54.546 53.050 0.008 0.000 0.870 121 N CB -0.434 38.060 38.487 0.010 0.000 1.024 121 N HN 0.496 nan 8.380 nan 0.000 0.434 122 V N 3.972 123.888 119.914 0.003 0.000 2.372 122 V HA 0.185 4.300 4.120 -0.008 0.000 0.261 122 V C -2.110 173.911 176.094 -0.121 0.000 1.055 122 V CA -1.437 60.839 62.300 -0.040 0.000 0.930 122 V CB 0.929 32.757 31.823 0.007 0.000 1.031 122 V HN 0.101 nan 8.190 nan 0.000 0.479 123 P HA 0.230 nan 4.420 nan 0.000 0.276 123 P C -0.437 176.597 177.300 -0.444 0.000 1.243 123 P CA 0.148 62.775 63.100 -0.788 0.000 0.768 123 P CB 1.692 33.089 31.700 -0.505 0.000 0.856 124 V N 2.518 122.218 119.914 -0.356 0.000 2.769 124 V HA 0.589 4.705 4.120 -0.008 0.000 0.312 124 V C -0.332 175.761 176.094 -0.002 0.000 1.058 124 V CA -0.894 61.384 62.300 -0.037 0.000 0.952 124 V CB 1.372 33.263 31.823 0.113 0.000 1.019 124 V HN 0.205 nan 8.190 nan 0.000 0.445 125 L N 2.396 123.603 121.223 -0.027 0.000 2.347 125 L HA 0.664 5.000 4.340 -0.008 0.000 0.268 125 L C -0.033 176.867 176.870 0.049 0.000 1.019 125 L CA -0.340 54.510 54.840 0.017 0.000 0.806 125 L CB 1.160 43.198 42.059 -0.035 0.000 1.339 125 L HN 0.904 nan 8.230 nan 0.000 0.463 126 N N -0.230 118.542 118.700 0.121 0.000 2.549 126 N HA 0.415 5.151 4.740 -0.008 0.000 0.281 126 N C -0.404 175.217 175.510 0.185 0.000 1.084 126 N CA -0.215 52.896 53.050 0.102 0.000 0.862 126 N CB 1.737 40.278 38.487 0.089 0.000 1.333 126 N HN 0.639 nan 8.380 nan 0.000 0.523 127 A N 1.867 124.756 122.820 0.115 0.000 2.259 127 A HA 0.525 4.840 4.320 -0.008 0.000 0.208 127 A C 0.863 178.259 177.584 -0.314 0.000 1.201 127 A CA 0.480 52.589 52.037 0.121 0.000 0.824 127 A CB -0.798 18.226 19.000 0.040 0.000 0.838 127 A HN 1.088 nan 8.150 nan 0.000 0.485 128 G N 0.452 109.109 108.800 -0.239 0.000 3.088 128 G HA2 0.301 4.257 3.960 -0.008 0.000 0.620 128 G HA3 0.301 4.257 3.960 -0.008 0.000 0.620 128 G C -1.380 173.431 174.900 -0.147 0.000 1.375 128 G CA -0.257 44.635 45.100 -0.346 0.000 1.016 128 G HN 0.639 nan 8.290 nan 0.000 0.590 129 D N 1.960 122.324 120.400 -0.060 0.000 2.696 129 D HA 0.622 5.258 4.640 -0.008 0.000 0.251 129 D C 1.045 177.346 176.300 0.002 0.000 1.188 129 D CA 0.559 54.550 54.000 -0.015 0.000 0.876 129 D CB 1.391 42.185 40.800 -0.009 0.000 1.334 129 D HN 1.943 nan 8.370 nan 0.000 0.540 130 G N 3.252 112.059 108.800 0.010 0.000 2.634 130 G HA2 -0.311 3.645 3.960 -0.008 0.000 0.309 130 G HA3 -0.311 3.645 3.960 -0.008 0.000 0.309 130 G C 0.403 175.308 174.900 0.010 0.000 1.265 130 G CA 0.869 45.976 45.100 0.012 0.000 0.998 130 G HN 1.417 nan 8.290 nan 0.000 0.551 131 S N 0.385 116.095 115.700 0.016 0.000 2.592 131 S HA 0.431 4.897 4.470 -0.008 0.000 0.243 131 S C 0.522 175.136 174.600 0.024 0.000 1.160 131 S CA 0.603 58.814 58.200 0.018 0.000 1.145 131 S CB 0.331 63.546 63.200 0.024 0.000 0.909 131 S HN 0.885 nan 8.310 nan 0.000 0.487 132 N N 1.047 119.767 118.700 0.034 0.000 2.205 132 N HA 0.178 4.914 4.740 -0.008 0.000 0.214 132 N C -0.467 175.091 175.510 0.079 0.000 1.196 132 N CA -0.053 53.030 53.050 0.055 0.000 1.092 132 N CB 0.576 39.089 38.487 0.042 0.000 1.422 132 N HN 0.297 nan 8.380 nan 0.000 0.483 133 Q N -0.234 119.615 119.800 0.082 0.000 2.240 133 Q HA 0.249 4.584 4.340 -0.008 0.000 0.260 133 Q C -0.882 175.219 176.000 0.167 0.000 1.018 133 Q CA -0.211 55.661 55.803 0.115 0.000 0.898 133 Q CB 1.201 30.001 28.738 0.103 0.000 1.301 133 Q HN 0.592 nan 8.270 nan 0.000 0.469 134 H N 0.666 119.768 119.070 0.053 0.000 3.061 134 H HA 0.161 4.713 4.556 -0.006 0.000 0.210 134 H C -2.145 173.222 175.328 0.065 0.000 1.326 134 H CA -1.627 54.455 56.048 0.057 0.000 1.380 134 H CB 0.391 30.182 29.762 0.050 0.000 2.147 134 H HN 0.272 nan 8.280 nan 0.000 0.562 135 P HA -0.226 nan 4.420 nan 0.000 0.219 135 P C 1.208 178.540 177.300 0.053 0.000 1.153 135 P CA 1.994 65.159 63.100 0.109 0.000 0.865 135 P CB 0.142 31.920 31.700 0.131 0.000 0.788 136 T N -1.115 113.473 114.554 0.057 0.000 2.821 136 T HA -0.162 4.184 4.350 -0.008 0.000 0.267 136 T C 2.020 176.588 174.700 -0.221 0.000 1.046 136 T CA 1.341 63.409 62.100 -0.053 0.000 1.139 136 T CB -0.689 68.156 68.868 -0.038 0.000 0.871 136 T HN 0.114 nan 8.240 nan 0.000 0.454 137 Q N 1.170 120.659 119.800 -0.519 0.000 2.172 137 Q HA -0.004 4.331 4.340 -0.008 0.000 0.200 137 Q C 2.266 178.192 176.000 -0.124 0.000 0.964 137 Q CA 1.522 57.058 55.803 -0.445 0.000 0.855 137 Q CB -0.950 27.333 28.738 -0.758 0.000 0.918 137 Q HN 0.474 nan 8.270 nan 0.000 0.444 138 T N 0.467 114.977 114.554 -0.073 0.000 2.942 138 T HA 0.037 4.383 4.350 -0.008 0.000 0.265 138 T C 1.644 176.375 174.700 0.051 0.000 1.062 138 T CA 0.612 62.723 62.100 0.018 0.000 1.139 138 T CB -0.064 68.821 68.868 0.028 0.000 0.883 138 T HN 0.183 nan 8.240 nan 0.000 0.468 139 L N 1.009 122.254 121.223 0.037 0.000 1.976 139 L HA -0.098 4.238 4.340 -0.008 0.000 0.209 139 L C 2.403 179.340 176.870 0.112 0.000 1.071 139 L CA 1.236 56.122 54.840 0.076 0.000 0.746 139 L CB -0.611 41.480 42.059 0.054 0.000 0.890 139 L HN 0.318 nan 8.230 nan 0.000 0.432 140 L N -2.743 118.521 121.223 0.069 0.000 2.131 140 L HA -0.157 4.179 4.340 -0.008 0.000 0.210 140 L C 1.918 178.919 176.870 0.219 0.000 1.092 140 L CA 1.663 56.582 54.840 0.132 0.000 0.759 140 L CB -1.179 40.917 42.059 0.062 0.000 0.903 140 L HN 0.127 nan 8.230 nan 0.000 0.435 141 D N 0.689 121.194 120.400 0.174 0.000 2.078 141 D HA -0.147 4.488 4.640 -0.008 0.000 0.193 141 D C 2.344 178.752 176.300 0.179 0.000 0.990 141 D CA 1.851 55.979 54.000 0.214 0.000 0.827 141 D CB -0.259 40.676 40.800 0.225 0.000 0.975 141 D HN 0.396 nan 8.370 nan 0.000 0.451 142 L N 0.072 121.378 121.223 0.139 0.000 1.943 142 L HA -0.200 4.135 4.340 -0.008 0.000 0.215 142 L C 2.538 179.473 176.870 0.108 0.000 1.074 142 L CA 1.282 56.173 54.840 0.085 0.000 0.759 142 L CB -0.703 41.398 42.059 0.072 0.000 0.888 142 L HN 0.006 nan 8.230 nan 0.000 0.433 143 F N 0.708 120.677 119.950 0.031 0.000 2.111 143 F HA -0.351 4.172 4.527 -0.007 0.000 0.300 143 F C 2.429 178.253 175.800 0.040 0.000 1.088 143 F CA 2.385 60.407 58.000 0.038 0.000 1.243 143 F CB -0.565 38.477 39.000 0.070 0.000 0.996 143 F HN 0.006 nan 8.300 nan 0.000 0.483 144 T N 1.477 116.158 114.554 0.212 0.000 2.746 144 T HA -0.156 4.189 4.350 -0.008 0.000 0.267 144 T C 2.015 176.688 174.700 -0.046 0.000 1.039 144 T CA 1.930 64.093 62.100 0.105 0.000 1.142 144 T CB -0.441 68.597 68.868 0.284 0.000 0.866 144 T HN 0.335 nan 8.240 nan 0.000 0.444 145 I N 0.920 121.482 120.570 -0.014 0.000 2.286 145 I HA -0.200 3.966 4.170 -0.008 0.000 0.248 145 I C 2.779 178.805 176.117 -0.151 0.000 1.115 145 I CA 1.226 62.488 61.300 -0.063 0.000 1.392 145 I CB -0.432 37.549 38.000 -0.032 0.000 1.065 145 I HN 0.317 nan 8.210 nan 0.000 0.418 146 Q N 1.375 121.060 119.800 -0.192 0.000 1.942 146 Q HA -0.289 4.047 4.340 -0.008 0.000 0.203 146 Q C 2.185 178.020 176.000 -0.276 0.000 0.987 146 Q CA 1.983 57.648 55.803 -0.228 0.000 0.844 146 Q CB -0.215 28.383 28.738 -0.235 0.000 0.911 146 Q HN 0.428 nan 8.270 nan 0.000 0.423 147 E N -0.831 119.118 120.200 -0.418 0.000 2.149 147 E HA -0.311 4.034 4.350 -0.008 0.000 0.215 147 E C 1.859 178.291 176.600 -0.279 0.000 1.055 147 E CA 2.598 58.764 56.400 -0.392 0.000 0.870 147 E CB -0.127 29.289 29.700 -0.473 0.000 0.764 147 E HN 0.679 nan 8.360 nan 0.000 0.463 148 T N -1.550 112.826 114.554 -0.297 0.000 2.770 148 T HA -0.079 4.266 4.350 -0.008 0.000 0.258 148 T C 1.804 176.344 174.700 -0.266 0.000 1.039 148 T CA 0.721 62.607 62.100 -0.358 0.000 1.143 148 T CB -0.239 68.300 68.868 -0.548 0.000 0.866 148 T HN 0.034 nan 8.240 nan 0.000 0.428 149 Q N 1.228 120.903 119.800 -0.210 0.000 2.364 149 Q HA 0.179 4.514 4.340 -0.008 0.000 0.207 149 Q C 2.205 178.124 176.000 -0.135 0.000 0.970 149 Q CA 1.179 56.889 55.803 -0.155 0.000 0.888 149 Q CB -0.826 27.838 28.738 -0.123 0.000 0.951 149 Q HN 0.867 nan 8.270 nan 0.000 0.469 150 G N 1.397 110.108 108.800 -0.149 0.000 2.498 150 G HA2 -0.345 3.610 3.960 -0.008 0.000 0.229 150 G HA3 -0.345 3.610 3.960 -0.008 0.000 0.229 150 G C 0.396 175.234 174.900 -0.104 0.000 1.156 150 G CA 0.398 45.425 45.100 -0.122 0.000 0.680 150 G HN 0.472 nan 8.290 nan 0.000 0.512 151 R N -0.357 120.084 120.500 -0.099 0.000 2.856 151 R HA 0.873 5.209 4.340 -0.008 0.000 0.258 151 R C 0.302 176.529 176.300 -0.122 0.000 1.066 151 R CA -0.885 55.164 56.100 -0.084 0.000 1.045 151 R CB 1.316 31.579 30.300 -0.062 0.000 1.178 151 R HN 0.307 nan 8.270 nan 0.000 0.499 152 L N 0.026 121.167 121.223 -0.136 0.000 3.016 152 L HA 0.247 4.582 4.340 -0.008 0.000 0.267 152 L C -0.872 175.833 176.870 -0.276 0.000 1.182 152 L CA 0.016 54.694 54.840 -0.270 0.000 0.997 152 L CB 0.437 42.258 42.059 -0.397 0.000 1.354 152 L HN 0.790 nan 8.230 nan 0.000 0.569 153 D N -1.634 118.708 120.400 -0.097 0.000 2.732 153 D HA 0.133 4.769 4.640 -0.008 0.000 0.229 153 D C -0.502 175.769 176.300 -0.048 0.000 1.152 153 D CA -0.368 53.624 54.000 -0.013 0.000 0.854 153 D CB 1.557 42.437 40.800 0.133 0.000 1.590 153 D HN -0.058 nan 8.370 nan 0.000 0.468 154 N N 0.567 119.223 118.700 -0.074 0.000 2.816 154 N HA -0.125 4.611 4.740 -0.008 0.000 0.247 154 N C -0.519 174.879 175.510 -0.187 0.000 1.100 154 N CA 0.294 53.269 53.050 -0.125 0.000 0.687 154 N CB -0.837 37.608 38.487 -0.071 0.000 1.003 154 N HN 0.497 nan 8.380 nan 0.000 0.554 155 L N -0.200 120.880 121.223 -0.237 0.000 2.440 155 L HA 0.390 4.725 4.340 -0.008 0.000 0.262 155 L C 0.801 177.432 176.870 -0.399 0.000 1.072 155 L CA -0.626 54.080 54.840 -0.223 0.000 0.798 155 L CB 0.691 42.656 42.059 -0.156 0.000 1.307 155 L HN 0.134 nan 8.230 nan 0.000 0.475 156 H N 0.727 119.753 119.070 -0.073 0.000 2.645 156 H HA 0.292 4.844 4.556 -0.008 0.000 0.257 156 H C -1.032 174.326 175.328 0.049 0.000 1.269 156 H CA -0.299 55.755 56.048 0.010 0.000 1.409 156 H CB 1.245 31.038 29.762 0.052 0.000 1.434 156 H HN 0.110 nan 8.280 nan 0.000 0.505 157 V N 2.309 122.264 119.914 0.068 0.000 2.583 157 V HA 0.426 4.541 4.120 -0.008 0.000 0.287 157 V C 0.517 176.848 176.094 0.394 0.000 1.051 157 V CA -0.392 62.030 62.300 0.204 0.000 1.010 157 V CB 1.221 33.197 31.823 0.256 0.000 0.988 157 V HN 0.782 nan 8.190 nan 0.000 0.478 158 A N 6.917 129.945 122.820 0.346 0.000 2.343 158 A HA 0.896 5.212 4.320 -0.008 0.000 0.308 158 A C -0.665 177.140 177.584 0.368 0.000 1.092 158 A CA -0.632 51.624 52.037 0.365 0.000 0.751 158 A CB 1.180 20.301 19.000 0.201 0.000 1.203 158 A HN 0.789 nan 8.150 nan 0.000 0.452 159 M N 3.383 123.231 119.600 0.414 0.000 2.106 159 M HA 0.406 4.881 4.480 -0.008 0.000 0.288 159 M C -1.159 175.314 176.300 0.288 0.000 0.941 159 M CA -0.524 54.972 55.300 0.326 0.000 0.934 159 M CB 1.909 34.637 32.600 0.213 0.000 1.551 159 M HN 0.386 nan 8.290 nan 0.000 0.437 160 V N 1.763 121.833 119.914 0.260 0.000 2.667 160 V HA 1.015 5.130 4.120 -0.008 0.000 0.308 160 V C 0.583 176.799 176.094 0.203 0.000 1.048 160 V CA -0.028 62.420 62.300 0.246 0.000 0.928 160 V CB 1.336 33.293 31.823 0.224 0.000 1.004 160 V HN 1.121 nan 8.190 nan 0.000 0.444 161 G N 3.140 112.073 108.800 0.220 0.000 2.395 161 G HA2 -0.123 3.832 3.960 -0.008 0.000 0.201 161 G HA3 -0.123 3.832 3.960 -0.008 0.000 0.201 161 G C -0.680 174.263 174.900 0.071 0.000 1.206 161 G CA 0.067 45.250 45.100 0.138 0.000 1.210 161 G HN 0.835 nan 8.290 nan 0.000 0.557 162 D N 1.837 122.273 120.400 0.060 0.000 2.631 162 D HA 0.467 5.102 4.640 -0.008 0.000 0.227 162 D C 1.932 178.284 176.300 0.087 0.000 1.146 162 D CA -0.292 53.749 54.000 0.070 0.000 1.009 162 D CB -0.460 40.382 40.800 0.070 0.000 1.057 162 D HN 0.412 nan 8.370 nan 0.000 0.509 163 L N 1.511 122.777 121.223 0.072 0.000 2.376 163 L HA -0.033 4.302 4.340 -0.008 0.000 0.219 163 L C 2.335 179.289 176.870 0.139 0.000 1.133 163 L CA 0.500 55.373 54.840 0.054 0.000 0.816 163 L CB -0.199 41.833 42.059 -0.046 0.000 0.933 163 L HN 0.272 nan 8.230 nan 0.000 0.449 164 K N 0.482 120.954 120.400 0.121 0.000 2.025 164 K HA -0.156 4.159 4.320 -0.008 0.000 0.207 164 K C 1.410 177.961 176.600 -0.081 0.000 1.049 164 K CA 1.638 57.940 56.287 0.025 0.000 0.933 164 K CB 0.029 32.534 32.500 0.008 0.000 0.714 164 K HN 0.289 nan 8.250 nan 0.000 0.438 165 Y N -1.142 119.171 120.300 0.021 0.000 2.500 165 Y HA 0.279 4.825 4.550 -0.006 0.000 0.246 165 Y C 0.911 176.723 175.900 -0.147 0.000 1.146 165 Y CA -0.538 57.542 58.100 -0.034 0.000 1.230 165 Y CB 1.008 39.450 38.460 -0.029 0.000 1.214 165 Y HN 0.003 nan 8.280 nan 0.000 0.526 166 G N 1.966 110.741 108.800 -0.041 0.000 2.690 166 G HA2 0.059 4.015 3.960 -0.008 0.000 0.294 166 G HA3 0.059 4.015 3.960 -0.008 0.000 0.294 166 G C 1.012 175.685 174.900 -0.377 0.000 0.793 166 G CA -0.480 44.544 45.100 -0.127 0.000 1.818 166 G HN 0.556 nan 8.290 nan 0.000 0.515 167 R N 0.564 120.885 120.500 -0.299 0.000 2.303 167 R HA -0.139 4.197 4.340 -0.008 0.000 0.225 167 R C 1.800 178.031 176.300 -0.115 0.000 1.114 167 R CA 1.838 57.772 56.100 -0.277 0.000 1.007 167 R CB -0.675 29.580 30.300 -0.075 0.000 0.861 167 R HN 0.379 nan 8.270 nan 0.000 0.471 168 T N -1.617 112.916 114.554 -0.035 0.000 3.043 168 T HA 0.025 4.370 4.350 -0.008 0.000 0.263 168 T C 1.882 176.605 174.700 0.037 0.000 1.094 168 T CA 0.558 62.704 62.100 0.077 0.000 1.127 168 T CB 0.081 69.061 68.868 0.186 0.000 0.905 168 T HN 0.253 nan 8.240 nan 0.000 0.490 169 V N -1.213 118.681 119.914 -0.034 0.000 2.825 169 V HA 0.100 4.215 4.120 -0.008 0.000 0.246 169 V C 2.377 178.474 176.094 0.004 0.000 1.068 169 V CA 0.665 62.911 62.300 -0.089 0.000 1.088 169 V CB -0.945 30.850 31.823 -0.046 0.000 0.733 169 V HN 0.289 nan 8.190 nan 0.000 0.468 170 H N 0.944 119.980 119.070 -0.056 0.000 2.326 170 H HA 0.015 4.566 4.556 -0.007 0.000 0.301 170 H C 2.720 178.022 175.328 -0.043 0.000 1.081 170 H CA 1.883 57.911 56.048 -0.032 0.000 1.334 170 H CB -0.772 29.044 29.762 0.090 0.000 1.385 170 H HN 0.509 nan 8.280 nan 0.000 0.504 171 S N -0.065 115.698 115.700 0.105 0.000 2.382 171 S HA -0.086 4.380 4.470 -0.008 0.000 0.228 171 S C 2.121 176.728 174.600 0.011 0.000 1.027 171 S CA 0.773 59.008 58.200 0.059 0.000 0.991 171 S CB -0.295 62.944 63.200 0.066 0.000 0.823 171 S HN 0.221 nan 8.310 nan 0.000 0.469 172 L N 1.127 122.324 121.223 -0.042 0.000 2.023 172 L HA 0.003 4.338 4.340 -0.008 0.000 0.205 172 L C 2.420 179.250 176.870 -0.066 0.000 1.073 172 L CA 2.085 56.877 54.840 -0.079 0.000 0.745 172 L CB -1.297 40.614 42.059 -0.246 0.000 0.900 172 L HN 0.194 nan 8.230 nan 0.000 0.435 173 T N -0.368 114.114 114.554 -0.120 0.000 2.699 173 T HA -0.219 4.127 4.350 -0.008 0.000 0.268 173 T C 1.807 176.394 174.700 -0.188 0.000 1.036 173 T CA 1.591 63.562 62.100 -0.216 0.000 1.147 173 T CB -0.187 68.534 68.868 -0.244 0.000 0.862 173 T HN 0.394 nan 8.240 nan 0.000 0.446 174 Q N 0.862 120.598 119.800 -0.107 0.000 1.921 174 Q HA -0.071 4.265 4.340 -0.008 0.000 0.208 174 Q C 2.864 178.865 176.000 0.003 0.000 0.994 174 Q CA 1.732 57.489 55.803 -0.076 0.000 0.857 174 Q CB -1.098 27.611 28.738 -0.049 0.000 0.925 174 Q HN 0.551 nan 8.270 nan 0.000 0.421 175 A N 0.995 123.845 122.820 0.050 0.000 2.009 175 A HA -0.220 4.096 4.320 -0.008 0.000 0.222 175 A C 2.269 180.011 177.584 0.263 0.000 1.175 175 A CA 1.672 53.793 52.037 0.141 0.000 0.651 175 A CB -0.911 18.169 19.000 0.132 0.000 0.815 175 A HN 0.356 nan 8.150 nan 0.000 0.459 176 L N -1.313 120.032 121.223 0.202 0.000 2.109 176 L HA -0.108 4.228 4.340 -0.008 0.000 0.207 176 L C 2.900 180.033 176.870 0.438 0.000 1.086 176 L CA 0.782 55.820 54.840 0.329 0.000 0.760 176 L CB -0.394 41.893 42.059 0.380 0.000 0.910 176 L HN 0.426 nan 8.230 nan 0.000 0.437 177 A N -0.313 122.650 122.820 0.238 0.000 2.225 177 A HA -0.171 4.144 4.320 -0.008 0.000 0.215 177 A C 1.960 179.637 177.584 0.156 0.000 1.164 177 A CA 1.118 53.268 52.037 0.188 0.000 0.710 177 A CB -0.405 18.613 19.000 0.030 0.000 0.780 177 A HN 0.327 nan 8.150 nan 0.000 0.473 178 K N -1.131 119.385 120.400 0.194 0.000 2.505 178 K HA 0.192 4.507 4.320 -0.008 0.000 0.192 178 K C -0.972 175.394 176.600 -0.391 0.000 1.025 178 K CA 0.106 56.352 56.287 -0.069 0.000 1.086 178 K CB -0.005 32.431 32.500 -0.106 0.000 0.840 178 K HN 0.482 nan 8.250 nan 0.000 0.514 179 F N -0.079 119.906 119.950 0.060 0.000 2.620 179 F HA 0.268 4.790 4.527 -0.008 0.000 0.320 179 F C 0.247 176.072 175.800 0.041 0.000 1.069 179 F CA -1.563 56.463 58.000 0.044 0.000 0.953 179 F CB 0.915 39.940 39.000 0.042 0.000 1.322 179 F HN -0.204 nan 8.300 nan 0.000 0.479 180 D N 0.464 120.972 120.400 0.181 0.000 2.304 180 D HA 0.435 5.071 4.640 -0.008 0.000 0.247 180 D C 0.873 177.211 176.300 0.063 0.000 1.089 180 D CA 1.163 55.220 54.000 0.094 0.000 0.910 180 D CB 1.540 42.371 40.800 0.052 0.000 1.199 180 D HN 0.748 nan 8.370 nan 0.000 0.426 181 G N 3.015 111.830 108.800 0.025 0.000 4.951 181 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.295 181 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.295 181 G C 0.069 174.898 174.900 -0.118 0.000 1.540 181 G CA -0.048 45.026 45.100 -0.044 0.000 1.044 181 G HN 0.630 nan 8.290 nan 0.000 0.731 182 N N 1.127 119.707 118.700 -0.200 0.000 2.816 182 N HA -0.137 4.599 4.740 -0.008 0.000 0.308 182 N C 0.416 175.445 175.510 -0.802 0.000 1.147 182 N CA 1.647 54.414 53.050 -0.473 0.000 0.763 182 N CB -0.106 38.164 38.487 -0.362 0.000 1.008 182 N HN 0.925 nan 8.380 nan 0.000 0.582 183 R N 2.477 122.546 120.500 -0.719 0.000 2.296 183 R HA 0.251 4.587 4.340 -0.008 0.000 0.323 183 R C -0.917 175.022 176.300 -0.602 0.000 1.067 183 R CA -0.023 55.727 56.100 -0.583 0.000 0.946 183 R CB -0.164 29.823 30.300 -0.521 0.000 0.991 183 R HN 0.227 nan 8.270 nan 0.000 0.448 184 F N 5.283 125.166 119.950 -0.113 0.000 2.420 184 F HA 0.372 4.895 4.527 -0.007 0.000 0.342 184 F C -0.476 175.208 175.800 -0.193 0.000 1.113 184 F CA -0.352 57.640 58.000 -0.015 0.000 1.059 184 F CB 1.041 40.069 39.000 0.046 0.000 1.128 184 F HN 0.400 nan 8.300 nan 0.000 0.475 185 Y N 3.118 123.609 120.300 0.319 0.000 2.338 185 Y HA 0.518 5.064 4.550 -0.008 0.000 0.333 185 Y C -0.848 175.407 175.900 0.592 0.000 0.968 185 Y CA -1.070 57.223 58.100 0.322 0.000 1.123 185 Y CB 1.185 39.817 38.460 0.287 0.000 1.165 185 Y HN 0.298 nan 8.280 nan 0.000 0.452 186 F N 4.027 124.265 119.950 0.481 0.000 2.422 186 F HA 0.635 5.158 4.527 -0.007 0.000 0.333 186 F C -0.132 175.881 175.800 0.355 0.000 1.095 186 F CA -2.252 55.971 58.000 0.372 0.000 1.038 186 F CB 1.294 40.494 39.000 0.332 0.000 1.156 186 F HN 0.263 nan 8.300 nan 0.000 0.483 187 I N 2.564 123.423 120.570 0.482 0.000 2.649 187 I HA 0.577 4.742 4.170 -0.008 0.000 0.275 187 I C -0.616 175.752 176.117 0.419 0.000 1.180 187 I CA -0.218 61.325 61.300 0.405 0.000 1.049 187 I CB 1.045 39.230 38.000 0.308 0.000 1.234 187 I HN 0.604 nan 8.210 nan 0.000 0.506 188 A N 5.556 128.632 122.820 0.427 0.000 2.566 188 A HA 0.971 5.286 4.320 -0.008 0.000 0.292 188 A C -2.992 174.706 177.584 0.190 0.000 1.112 188 A CA -1.771 50.446 52.037 0.300 0.000 0.707 188 A CB 1.626 20.712 19.000 0.143 0.000 1.302 188 A HN 0.247 nan 8.150 nan 0.000 0.409 189 P HA 0.173 nan 4.420 nan 0.000 0.268 189 P C -0.540 176.697 177.300 -0.104 0.000 1.208 189 P CA 0.220 62.978 63.100 -0.570 0.000 0.777 189 P CB 0.373 31.594 31.700 -0.799 0.000 0.875 190 D N 1.037 121.431 120.400 -0.009 0.000 2.400 190 D HA 0.093 4.728 4.640 -0.008 0.000 0.242 190 D C 0.898 177.213 176.300 0.026 0.000 1.077 190 D CA 0.780 54.808 54.000 0.047 0.000 0.943 190 D CB -0.471 40.373 40.800 0.074 0.000 0.882 190 D HN 0.303 nan 8.370 nan 0.000 0.529 191 A N -0.522 122.295 122.820 -0.004 0.000 2.554 191 A HA 0.303 4.618 4.320 -0.008 0.000 0.266 191 A C 0.757 178.365 177.584 0.041 0.000 0.938 191 A CA -0.254 51.795 52.037 0.020 0.000 1.045 191 A CB 0.334 19.341 19.000 0.011 0.000 1.198 191 A HN 0.161 nan 8.150 nan 0.000 0.528 192 L N -0.958 120.275 121.223 0.017 0.000 3.515 192 L HA 0.544 4.879 4.340 -0.008 0.000 0.322 192 L C 0.859 177.758 176.870 0.050 0.000 1.225 192 L CA 0.741 55.611 54.840 0.050 0.000 1.104 192 L CB 0.477 42.513 42.059 -0.038 0.000 1.506 192 L HN 0.371 nan 8.230 nan 0.000 0.624 193 A N 0.044 122.894 122.820 0.049 0.000 2.366 193 A HA 0.400 4.715 4.320 -0.008 0.000 0.250 193 A C 0.517 178.120 177.584 0.031 0.000 1.099 193 A CA -0.287 51.795 52.037 0.076 0.000 0.794 193 A CB -0.001 19.074 19.000 0.125 0.000 1.056 193 A HN 0.220 nan 8.150 nan 0.000 0.499 194 M N 1.865 121.467 119.600 0.004 0.000 2.245 194 M HA 0.214 4.689 4.480 -0.008 0.000 0.335 194 M C -2.026 174.232 176.300 -0.070 0.000 1.155 194 M CA -1.282 53.958 55.300 -0.100 0.000 1.055 194 M CB -0.117 32.359 32.600 -0.207 0.000 1.670 194 M HN 0.483 nan 8.290 nan 0.000 0.447 195 P HA 0.184 nan 4.420 nan 0.000 0.284 195 P C -0.764 176.481 177.300 -0.092 0.000 1.258 195 P CA -0.315 62.719 63.100 -0.109 0.000 0.824 195 P CB 0.768 32.368 31.700 -0.166 0.000 1.038 196 Q N 0.417 120.173 119.800 -0.074 0.000 2.443 196 Q HA -0.198 4.138 4.340 -0.008 0.000 0.213 196 Q C 1.682 177.636 176.000 -0.076 0.000 0.982 196 Q CA 1.154 56.899 55.803 -0.096 0.000 0.894 196 Q CB -0.494 28.207 28.738 -0.062 0.000 0.947 196 Q HN 0.561 nan 8.270 nan 0.000 0.480 197 Y N 0.792 120.971 120.300 -0.201 0.000 1.940 197 Y HA -0.358 4.188 4.550 -0.007 0.000 0.250 197 Y C 1.907 177.673 175.900 -0.223 0.000 1.132 197 Y CA 2.026 60.002 58.100 -0.207 0.000 1.079 197 Y CB -0.238 38.066 38.460 -0.259 0.000 0.940 197 Y HN 0.038 nan 8.280 nan 0.000 0.490 198 I N -0.037 120.317 120.570 -0.360 0.000 2.315 198 I HA -0.298 3.867 4.170 -0.008 0.000 0.248 198 I C 2.367 178.279 176.117 -0.341 0.000 1.117 198 I CA 0.915 61.939 61.300 -0.460 0.000 1.404 198 I CB -0.342 37.427 38.000 -0.385 0.000 1.071 198 I HN 0.427 nan 8.210 nan 0.000 0.419 199 L N 0.426 121.455 121.223 -0.323 0.000 1.976 199 L HA -0.363 3.973 4.340 -0.008 0.000 0.223 199 L C 2.266 178.899 176.870 -0.394 0.000 1.081 199 L CA 1.796 56.353 54.840 -0.473 0.000 0.784 199 L CB -0.954 40.803 42.059 -0.502 0.000 0.896 199 L HN 0.288 nan 8.230 nan 0.000 0.438 200 D N 0.032 120.279 120.400 -0.256 0.000 2.160 200 D HA -0.264 4.371 4.640 -0.008 0.000 0.189 200 D C 2.086 178.294 176.300 -0.154 0.000 1.003 200 D CA 2.271 56.172 54.000 -0.166 0.000 0.846 200 D CB -0.400 40.329 40.800 -0.118 0.000 0.949 200 D HN 0.485 nan 8.370 nan 0.000 0.446 201 M N -0.524 118.968 119.600 -0.180 0.000 2.358 201 M HA -0.043 4.432 4.480 -0.008 0.000 0.264 201 M C 1.839 178.057 176.300 -0.137 0.000 1.064 201 M CA 1.256 56.464 55.300 -0.152 0.000 1.093 201 M CB -0.489 32.002 32.600 -0.181 0.000 1.401 201 M HN -0.030 nan 8.290 nan 0.000 0.440 202 L N 1.085 122.196 121.223 -0.187 0.000 2.027 202 L HA -0.136 4.200 4.340 -0.008 0.000 0.206 202 L C 1.804 178.648 176.870 -0.044 0.000 1.074 202 L CA 2.006 56.755 54.840 -0.153 0.000 0.745 202 L CB -0.817 41.075 42.059 -0.278 0.000 0.898 202 L HN 0.387 nan 8.230 nan 0.000 0.433 203 D N -0.918 119.451 120.400 -0.052 0.000 2.097 203 D HA -0.241 4.394 4.640 -0.008 0.000 0.197 203 D C 1.940 178.256 176.300 0.027 0.000 0.984 203 D CA 1.240 55.276 54.000 0.060 0.000 0.826 203 D CB -0.217 40.626 40.800 0.072 0.000 0.973 203 D HN 0.474 nan 8.370 nan 0.000 0.460 204 E N 1.238 121.429 120.200 -0.015 0.000 2.169 204 E HA -0.220 4.125 4.350 -0.008 0.000 0.202 204 E C 0.800 177.395 176.600 -0.009 0.000 1.016 204 E CA 1.314 57.703 56.400 -0.019 0.000 0.817 204 E CB 0.056 29.730 29.700 -0.043 0.000 0.736 204 E HN 0.308 nan 8.360 nan 0.000 0.462 205 K N -0.946 119.452 120.400 -0.004 0.000 2.675 205 K HA 0.266 4.582 4.320 -0.008 0.000 0.213 205 K C 0.602 177.221 176.600 0.031 0.000 1.074 205 K CA 0.281 56.572 56.287 0.007 0.000 1.172 205 K CB 0.481 32.980 32.500 -0.000 0.000 0.927 205 K HN 0.164 nan 8.250 nan 0.000 0.471 206 G N 2.183 111.005 108.800 0.037 0.000 2.379 206 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.297 206 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.297 206 G C 0.078 175.022 174.900 0.073 0.000 1.004 206 G CA -0.055 45.074 45.100 0.049 0.000 0.921 206 G HN 0.474 nan 8.290 nan 0.000 0.511 207 I N 0.800 121.437 120.570 0.111 0.000 2.301 207 I HA 0.441 4.606 4.170 -0.008 0.000 0.292 207 I C 1.083 177.330 176.117 0.217 0.000 1.046 207 I CA -0.789 60.615 61.300 0.174 0.000 1.282 207 I CB 0.599 38.731 38.000 0.220 0.000 1.409 207 I HN 0.333 nan 8.210 nan 0.000 0.484 208 A N 9.539 132.434 122.820 0.124 0.000 2.515 208 A HA 0.276 4.592 4.320 -0.008 0.000 0.263 208 A C -0.198 177.435 177.584 0.082 0.000 1.096 208 A CA -0.241 51.818 52.037 0.036 0.000 0.769 208 A CB -0.011 18.942 19.000 -0.078 0.000 1.040 208 A HN 0.816 nan 8.150 nan 0.000 0.505 209 W N 2.261 123.473 121.300 -0.146 0.000 2.882 209 W HA 0.753 5.408 4.660 -0.007 0.000 0.345 209 W C -0.463 175.838 176.519 -0.364 0.000 1.125 209 W CA -0.362 56.810 57.345 -0.288 0.000 1.167 209 W CB 1.031 30.270 29.460 -0.370 0.000 1.431 209 W HN 1.042 nan 8.180 nan 0.000 0.543 210 S N 1.549 116.903 115.700 -0.576 0.000 2.705 210 S HA 0.858 5.323 4.470 -0.008 0.000 0.280 210 S C -1.484 172.918 174.600 -0.330 0.000 1.174 210 S CA -0.919 56.861 58.200 -0.701 0.000 0.823 210 S CB 1.792 64.728 63.200 -0.441 0.000 1.162 210 S HN 0.800 nan 8.310 nan 0.000 0.487 211 L N -0.415 120.556 121.223 -0.420 0.000 2.482 211 L HA 0.823 5.158 4.340 -0.008 0.000 0.263 211 L C -1.011 175.566 176.870 -0.489 0.000 0.957 211 L CA -0.682 54.091 54.840 -0.112 0.000 0.836 211 L CB 0.405 42.576 42.059 0.187 0.000 1.324 211 L HN 0.988 nan 8.230 nan 0.000 0.406 212 H N -0.498 118.706 119.070 0.223 0.000 2.960 212 H HA 0.785 5.337 4.556 -0.008 0.000 0.338 212 H C -0.039 175.390 175.328 0.168 0.000 1.261 212 H CA -0.451 55.693 56.048 0.160 0.000 1.136 212 H CB 2.100 31.943 29.762 0.136 0.000 1.875 212 H HN 0.574 nan 8.280 nan 0.000 0.550 213 S N -0.769 115.068 115.700 0.228 0.000 2.520 213 S HA 0.210 4.676 4.470 -0.008 0.000 0.219 213 S C -0.025 174.522 174.600 -0.088 0.000 1.028 213 S CA -0.173 58.101 58.200 0.124 0.000 0.921 213 S CB 0.648 63.917 63.200 0.115 0.000 0.844 213 S HN 0.375 nan 8.310 nan 0.000 0.495 214 S N 0.957 116.640 115.700 -0.029 0.000 2.647 214 S HA 0.477 4.943 4.470 -0.008 0.000 0.300 214 S C 0.915 175.473 174.600 -0.071 0.000 1.129 214 S CA -0.633 57.498 58.200 -0.115 0.000 1.029 214 S CB 1.225 64.367 63.200 -0.096 0.000 1.007 214 S HN 0.193 nan 8.310 nan 0.000 0.484 215 I N 2.358 122.878 120.570 -0.082 0.000 2.236 215 I HA -0.289 3.877 4.170 -0.008 0.000 0.249 215 I C 2.380 178.438 176.117 -0.098 0.000 1.102 215 I CA 1.586 62.848 61.300 -0.063 0.000 1.365 215 I CB -0.296 37.680 38.000 -0.041 0.000 1.051 215 I HN 0.778 nan 8.210 nan 0.000 0.420 216 E N 1.067 121.219 120.200 -0.081 0.000 2.526 216 E HA -0.196 4.149 4.350 -0.008 0.000 0.205 216 E C 1.196 177.741 176.600 -0.092 0.000 1.104 216 E CA 0.765 57.126 56.400 -0.066 0.000 0.899 216 E CB -0.197 29.483 29.700 -0.033 0.000 0.838 216 E HN 0.655 nan 8.360 nan 0.000 0.564 217 E N 0.632 120.750 120.200 -0.137 0.000 2.192 217 E HA -0.040 4.305 4.350 -0.008 0.000 0.196 217 E C 1.911 178.334 176.600 -0.295 0.000 0.922 217 E CA 0.804 57.097 56.400 -0.178 0.000 0.924 217 E CB 0.282 29.882 29.700 -0.165 0.000 0.911 217 E HN 0.262 nan 8.360 nan 0.000 0.478 218 V N -0.242 119.430 119.914 -0.403 0.000 3.602 218 V HA 0.060 4.175 4.120 -0.008 0.000 0.289 218 V C 1.632 177.456 176.094 -0.451 0.000 1.265 218 V CA 0.415 62.358 62.300 -0.594 0.000 1.202 218 V CB -0.197 31.176 31.823 -0.749 0.000 1.012 218 V HN 0.173 nan 8.190 nan 0.000 0.431 219 M N 1.542 120.960 119.600 -0.303 0.000 2.098 219 M HA 0.097 4.573 4.480 -0.008 0.000 0.262 219 M C 2.350 178.489 176.300 -0.268 0.000 1.072 219 M CA 2.217 57.364 55.300 -0.255 0.000 1.133 219 M CB -0.938 31.537 32.600 -0.209 0.000 1.344 219 M HN 0.562 nan 8.290 nan 0.000 0.414 220 A N -0.374 122.290 122.820 -0.261 0.000 2.125 220 A HA -0.129 4.187 4.320 -0.008 0.000 0.219 220 A C 1.362 178.795 177.584 -0.251 0.000 1.156 220 A CA 1.330 53.226 52.037 -0.235 0.000 0.671 220 A CB -0.570 18.311 19.000 -0.199 0.000 0.794 220 A HN 0.609 nan 8.150 nan 0.000 0.459 221 E N -0.407 119.595 120.200 -0.330 0.000 2.585 221 E HA 0.279 4.624 4.350 -0.008 0.000 0.206 221 E C -0.397 175.884 176.600 -0.530 0.000 1.007 221 E CA -0.153 55.984 56.400 -0.439 0.000 1.028 221 E CB 0.736 30.186 29.700 -0.417 0.000 1.087 221 E HN 0.482 nan 8.360 nan 0.000 0.455 222 V N -3.020 116.700 119.914 -0.324 0.000 2.960 222 V HA 0.474 4.590 4.120 -0.008 0.000 0.315 222 V C -0.142 175.930 176.094 -0.036 0.000 1.087 222 V CA -0.776 61.434 62.300 -0.149 0.000 0.982 222 V CB 2.280 34.013 31.823 -0.149 0.000 1.039 222 V HN -0.163 nan 8.190 nan 0.000 0.437 223 D N 0.584 121.024 120.400 0.066 0.000 2.766 223 D HA 0.332 4.968 4.640 -0.008 0.000 0.284 223 D C 0.086 176.410 176.300 0.040 0.000 1.050 223 D CA 0.848 54.874 54.000 0.043 0.000 0.945 223 D CB 0.842 41.676 40.800 0.057 0.000 1.272 223 D HN 0.381 nan 8.370 nan 0.000 0.482 224 I N 2.363 122.980 120.570 0.079 0.000 2.410 224 I HA 0.227 4.392 4.170 -0.008 0.000 0.286 224 I C -0.652 175.564 176.117 0.165 0.000 1.009 224 I CA -0.504 60.863 61.300 0.111 0.000 1.111 224 I CB 2.362 40.435 38.000 0.120 0.000 1.262 224 I HN -0.029 nan 8.210 nan 0.000 0.443 225 L N 8.199 129.523 121.223 0.168 0.000 2.297 225 L HA 0.331 4.666 4.340 -0.008 0.000 0.277 225 L C -1.371 175.654 176.870 0.258 0.000 1.040 225 L CA -0.556 54.397 54.840 0.188 0.000 0.867 225 L CB 0.605 42.735 42.059 0.117 0.000 1.244 225 L HN 0.535 nan 8.230 nan 0.000 0.433 226 Y N 5.683 126.067 120.300 0.140 0.000 2.452 226 Y HA 0.271 4.816 4.550 -0.008 0.000 0.348 226 Y C 0.155 176.112 175.900 0.094 0.000 0.985 226 Y CA -0.484 57.689 58.100 0.121 0.000 1.214 226 Y CB 0.751 39.281 38.460 0.115 0.000 1.136 226 Y HN 0.472 nan 8.280 nan 0.000 0.523 227 M N 6.582 126.171 119.600 -0.017 0.000 2.084 227 M HA 0.137 4.613 4.480 -0.008 0.000 0.351 227 M C 0.578 176.640 176.300 -0.396 0.000 1.240 227 M CA -0.119 55.174 55.300 -0.011 0.000 1.083 227 M CB 0.642 33.375 32.600 0.222 0.000 1.593 227 M HN 0.780 nan 8.290 nan 0.000 0.463 228 T N 1.514 115.965 114.554 -0.171 0.000 2.914 228 T HA 0.472 4.817 4.350 -0.008 0.000 0.313 228 T C 0.197 174.755 174.700 -0.236 0.000 1.137 228 T CA -0.664 61.288 62.100 -0.247 0.000 0.946 228 T CB 1.386 70.254 68.868 0.000 0.000 1.558 228 T HN 0.706 nan 8.240 nan 0.000 0.565 229 R N 0.749 121.197 120.500 -0.086 0.000 2.435 229 R HA 0.506 4.842 4.340 -0.008 0.000 0.308 229 R C -1.208 175.137 176.300 0.075 0.000 0.975 229 R CA -0.696 55.433 56.100 0.048 0.000 0.867 229 R CB 1.281 31.621 30.300 0.068 0.000 1.171 229 R HN 0.671 nan 8.270 nan 0.000 0.470 230 V N 2.514 122.497 119.914 0.114 0.000 2.432 230 V HA 0.309 4.424 4.120 -0.008 0.000 0.271 230 V C 0.147 176.367 176.094 0.210 0.000 1.046 230 V CA -0.722 61.649 62.300 0.118 0.000 0.945 230 V CB 1.052 32.916 31.823 0.070 0.000 0.992 230 V HN 0.703 nan 8.190 nan 0.000 0.471 231 Q N 3.029 122.915 119.800 0.144 0.000 2.230 231 Q HA 0.352 4.688 4.340 -0.008 0.000 0.248 231 Q C 1.118 177.178 176.000 0.099 0.000 0.915 231 Q CA -0.618 55.245 55.803 0.102 0.000 0.900 231 Q CB 1.944 30.687 28.738 0.008 0.000 1.229 231 Q HN 0.821 nan 8.270 nan 0.000 0.439 232 K N 1.428 121.744 120.400 -0.141 0.000 2.025 232 K HA -0.149 4.166 4.320 -0.008 0.000 0.207 232 K C 1.040 177.556 176.600 -0.141 0.000 1.049 232 K CA 1.160 57.228 56.287 -0.366 0.000 0.933 232 K CB 0.033 32.229 32.500 -0.508 0.000 0.714 232 K HN 0.528 nan 8.250 nan 0.000 0.438 233 E N 2.195 122.331 120.200 -0.108 0.000 2.438 233 E HA -0.080 4.265 4.350 -0.008 0.000 0.192 233 E C 0.952 177.501 176.600 -0.084 0.000 1.110 233 E CA 0.457 56.807 56.400 -0.083 0.000 0.893 233 E CB 0.019 29.674 29.700 -0.076 0.000 0.990 233 E HN 0.375 nan 8.360 nan 0.000 0.490 234 R N -0.259 120.197 120.500 -0.072 0.000 2.344 234 R HA 0.425 4.760 4.340 -0.008 0.000 0.209 234 R C 0.271 176.529 176.300 -0.069 0.000 0.886 234 R CA 0.101 56.127 56.100 -0.123 0.000 1.040 234 R CB 0.861 31.073 30.300 -0.148 0.000 1.114 234 R HN 0.048 nan 8.270 nan 0.000 0.547 235 L N 0.982 122.214 121.223 0.014 0.000 2.493 235 L HA 0.246 4.582 4.340 -0.008 0.000 0.265 235 L C -0.940 175.975 176.870 0.074 0.000 0.954 235 L CA -0.977 53.892 54.840 0.048 0.000 0.844 235 L CB 2.622 44.727 42.059 0.076 0.000 1.302 235 L HN 0.008 nan 8.230 nan 0.000 0.405 236 D N 5.377 125.804 120.400 0.045 0.000 2.586 236 D HA -0.029 4.606 4.640 -0.008 0.000 0.234 236 D C -1.420 174.928 176.300 0.080 0.000 1.132 236 D CA -0.761 53.263 54.000 0.040 0.000 0.860 236 D CB 1.541 42.358 40.800 0.028 0.000 1.159 236 D HN 0.301 nan 8.370 nan 0.000 0.490 237 P HA -0.319 nan 4.420 nan 0.000 0.222 237 P C 1.417 178.789 177.300 0.119 0.000 1.159 237 P CA 2.131 65.266 63.100 0.059 0.000 0.920 237 P CB -0.132 31.573 31.700 0.009 0.000 0.793 238 S N 0.934 116.682 115.700 0.079 0.000 2.351 238 S HA -0.240 4.225 4.470 -0.008 0.000 0.220 238 S C 2.168 176.821 174.600 0.088 0.000 1.035 238 S CA 1.687 59.931 58.200 0.075 0.000 1.031 238 S CB -1.559 61.670 63.200 0.048 0.000 0.928 238 S HN 0.469 nan 8.310 nan 0.000 0.433 239 E N 0.699 120.945 120.200 0.077 0.000 2.051 239 E HA -0.272 4.074 4.350 -0.008 0.000 0.192 239 E C 2.091 178.724 176.600 0.055 0.000 0.991 239 E CA 1.340 57.773 56.400 0.055 0.000 0.799 239 E CB -0.892 28.828 29.700 0.034 0.000 0.748 239 E HN 0.624 nan 8.360 nan 0.000 0.449 240 Y N 2.012 122.310 120.300 -0.004 0.000 2.102 240 Y HA -0.330 4.216 4.550 -0.005 0.000 0.280 240 Y C 2.511 178.425 175.900 0.024 0.000 1.178 240 Y CA 2.225 60.323 58.100 -0.004 0.000 1.146 240 Y CB -0.719 37.736 38.460 -0.008 0.000 0.968 240 Y HN 0.183 nan 8.280 nan 0.000 0.504 241 A N 0.668 123.640 122.820 0.253 0.000 1.877 241 A HA -0.228 4.087 4.320 -0.008 0.000 0.216 241 A C 2.187 179.794 177.584 0.039 0.000 1.186 241 A CA 1.827 53.967 52.037 0.171 0.000 0.620 241 A CB -0.924 18.180 19.000 0.174 0.000 0.822 241 A HN 0.657 nan 8.150 nan 0.000 0.443 242 N N 0.295 119.020 118.700 0.043 0.000 2.006 242 N HA -0.137 4.599 4.740 -0.008 0.000 0.196 242 N C 1.287 176.827 175.510 0.051 0.000 1.057 242 N CA 2.196 55.272 53.050 0.043 0.000 0.853 242 N CB -0.824 37.690 38.487 0.044 0.000 1.051 242 N HN 0.488 nan 8.380 nan 0.000 0.423 243 V N 0.447 120.374 119.914 0.022 0.000 2.159 243 V HA 0.205 4.320 4.120 -0.008 0.000 0.296 243 V C 1.125 177.254 176.094 0.059 0.000 1.762 243 V CA 0.332 62.681 62.300 0.081 0.000 1.708 243 V CB -0.352 31.425 31.823 -0.078 0.000 1.484 243 V HN 0.260 nan 8.190 nan 0.000 0.512 244 K N 1.939 122.423 120.400 0.141 0.000 2.606 244 K HA 0.327 4.642 4.320 -0.008 0.000 0.199 244 K C 1.910 178.607 176.600 0.162 0.000 1.403 244 K CA 0.861 57.192 56.287 0.074 0.000 1.011 244 K CB 0.183 32.528 32.500 -0.258 0.000 1.623 244 K HN 0.453 nan 8.250 nan 0.000 0.512 245 A N 1.778 124.644 122.820 0.076 0.000 1.954 245 A HA -0.187 4.128 4.320 -0.008 0.000 0.222 245 A C 1.614 179.165 177.584 -0.055 0.000 1.199 245 A CA 1.654 53.704 52.037 0.021 0.000 0.657 245 A CB -0.442 18.565 19.000 0.012 0.000 0.823 245 A HN 0.446 nan 8.150 nan 0.000 0.463 246 Q N -1.558 118.130 119.800 -0.187 0.000 2.526 246 Q HA 0.433 4.769 4.340 -0.008 0.000 0.353 246 Q C -1.260 174.129 176.000 -1.018 0.000 0.977 246 Q CA 0.087 55.600 55.803 -0.482 0.000 1.027 246 Q CB -0.213 28.234 28.738 -0.484 0.000 1.272 246 Q HN 0.682 nan 8.270 nan 0.000 0.420 247 F N -0.806 119.149 119.950 0.008 0.000 2.438 247 F HA 0.156 4.679 4.527 -0.007 0.000 0.381 247 F C -0.086 175.724 175.800 0.017 0.000 1.448 247 F CA -0.797 57.212 58.000 0.015 0.000 1.070 247 F CB 0.593 39.583 39.000 -0.017 0.000 1.432 247 F HN -0.130 nan 8.300 nan 0.000 0.504 248 V N -1.264 118.700 119.914 0.084 0.000 3.202 248 V HA 0.866 4.982 4.120 -0.008 0.000 0.306 248 V C -1.956 174.173 176.094 0.057 0.000 1.283 248 V CA -1.062 61.287 62.300 0.082 0.000 1.065 248 V CB 2.562 34.423 31.823 0.064 0.000 1.079 248 V HN 0.035 nan 8.190 nan 0.000 0.448 249 L N 1.105 122.367 121.223 0.065 0.000 2.350 249 L HA 0.966 5.302 4.340 -0.008 0.000 0.260 249 L C -0.514 176.391 176.870 0.058 0.000 1.015 249 L CA -0.333 54.544 54.840 0.062 0.000 0.821 249 L CB 2.037 44.151 42.059 0.090 0.000 1.370 249 L HN 0.977 nan 8.230 nan 0.000 0.416 250 R N 1.426 121.958 120.500 0.054 0.000 2.692 250 R HA 0.560 4.896 4.340 -0.008 0.000 0.269 250 R C 0.104 176.439 176.300 0.059 0.000 1.030 250 R CA 0.013 56.145 56.100 0.054 0.000 0.882 250 R CB 1.756 32.078 30.300 0.036 0.000 1.250 250 R HN 0.789 nan 8.270 nan 0.000 0.465 251 A N 0.658 123.518 122.820 0.067 0.000 1.933 251 A HA -0.165 4.151 4.320 -0.008 0.000 0.218 251 A C 1.623 179.248 177.584 0.068 0.000 1.175 251 A CA 2.263 54.347 52.037 0.078 0.000 0.628 251 A CB -0.457 18.592 19.000 0.082 0.000 0.814 251 A HN 0.754 nan 8.150 nan 0.000 0.444 252 S N 0.076 115.802 115.700 0.043 0.000 2.440 252 S HA -0.170 4.296 4.470 -0.008 0.000 0.238 252 S C 1.201 175.830 174.600 0.049 0.000 1.010 252 S CA 1.407 59.615 58.200 0.014 0.000 0.972 252 S CB -0.340 62.845 63.200 -0.024 0.000 0.774 252 S HN 0.629 nan 8.310 nan 0.000 0.501 253 D N 1.116 121.571 120.400 0.092 0.000 2.301 253 D HA 0.196 4.831 4.640 -0.008 0.000 0.206 253 D C 1.607 177.997 176.300 0.149 0.000 0.979 253 D CA 0.314 54.415 54.000 0.168 0.000 0.874 253 D CB -0.009 40.824 40.800 0.055 0.000 0.968 253 D HN 0.369 nan 8.370 nan 0.000 0.510 254 L N 1.356 122.595 121.223 0.027 0.000 2.549 254 L HA -0.112 4.224 4.340 -0.008 0.000 0.229 254 L C 2.135 178.939 176.870 -0.110 0.000 1.158 254 L CA 0.474 55.219 54.840 -0.158 0.000 0.842 254 L CB -0.750 41.177 42.059 -0.221 0.000 0.952 254 L HN 0.221 nan 8.230 nan 0.000 0.452 255 H N -0.100 118.930 119.070 -0.067 0.000 2.472 255 H HA -0.198 4.353 4.556 -0.008 0.000 0.296 255 H C 1.234 176.540 175.328 -0.035 0.000 1.120 255 H CA 1.661 57.691 56.048 -0.030 0.000 1.250 255 H CB -0.471 29.277 29.762 -0.024 0.000 1.366 255 H HN 0.554 nan 8.280 nan 0.000 0.524 256 N N 0.455 118.822 118.700 -0.555 0.000 2.416 256 N HA 0.278 5.014 4.740 -0.008 0.000 0.267 256 N C -0.415 174.934 175.510 -0.268 0.000 1.294 256 N CA 0.134 52.941 53.050 -0.407 0.000 0.891 256 N CB 0.804 38.945 38.487 -0.578 0.000 1.238 256 N HN 0.385 nan 8.380 nan 0.000 0.508 257 A N 1.453 124.138 122.820 -0.225 0.000 2.488 257 A HA 0.135 4.450 4.320 -0.008 0.000 0.249 257 A C 0.393 177.938 177.584 -0.065 0.000 1.083 257 A CA -0.160 51.762 52.037 -0.192 0.000 0.768 257 A CB 0.346 19.109 19.000 -0.395 0.000 1.017 257 A HN 0.288 nan 8.150 nan 0.000 0.496 258 K N 2.539 122.894 120.400 -0.074 0.000 2.382 258 K HA 0.181 4.496 4.320 -0.008 0.000 0.286 258 K C 1.428 178.035 176.600 0.011 0.000 1.062 258 K CA 0.389 56.650 56.287 -0.044 0.000 1.000 258 K CB 0.476 32.938 32.500 -0.063 0.000 0.954 258 K HN 0.815 nan 8.250 nan 0.000 0.470 259 A N 4.305 127.139 122.820 0.023 0.000 2.023 259 A HA -0.282 4.034 4.320 -0.008 0.000 0.223 259 A C 1.564 179.142 177.584 -0.010 0.000 1.180 259 A CA 2.183 54.236 52.037 0.028 0.000 0.659 259 A CB -0.606 18.390 19.000 -0.008 0.000 0.817 259 A HN 0.959 nan 8.150 nan 0.000 0.466 260 N N -1.176 117.506 118.700 -0.031 0.000 2.635 260 N HA -0.075 4.660 4.740 -0.008 0.000 0.191 260 N C 0.663 176.134 175.510 -0.064 0.000 1.155 260 N CA 0.631 53.642 53.050 -0.063 0.000 0.927 260 N CB -0.242 38.212 38.487 -0.055 0.000 0.976 260 N HN 0.511 nan 8.380 nan 0.000 0.448 261 M N 1.174 120.770 119.600 -0.007 0.000 2.409 261 M HA 0.315 4.790 4.480 -0.008 0.000 0.329 261 M C -0.944 175.379 176.300 0.039 0.000 1.180 261 M CA -0.145 55.163 55.300 0.013 0.000 1.053 261 M CB 1.572 34.188 32.600 0.026 0.000 1.586 261 M HN -0.199 nan 8.290 nan 0.000 0.461 262 K N 2.647 123.057 120.400 0.017 0.000 2.385 262 K HA 0.606 4.921 4.320 -0.008 0.000 0.248 262 K C -1.560 175.117 176.600 0.128 0.000 0.955 262 K CA -0.698 55.620 56.287 0.052 0.000 0.816 262 K CB 2.290 34.733 32.500 -0.094 0.000 1.250 262 K HN 0.565 nan 8.250 nan 0.000 0.434 263 V N 3.893 123.915 119.914 0.181 0.000 2.370 263 V HA 0.475 4.590 4.120 -0.008 0.000 0.283 263 V C -0.152 176.078 176.094 0.227 0.000 1.023 263 V CA -0.656 61.758 62.300 0.190 0.000 0.857 263 V CB 1.074 33.008 31.823 0.186 0.000 0.985 263 V HN 0.494 nan 8.190 nan 0.000 0.443 264 L N 4.142 125.506 121.223 0.235 0.000 2.279 264 L HA 0.731 5.066 4.340 -0.008 0.000 0.262 264 L C -0.927 176.004 176.870 0.101 0.000 1.019 264 L CA -0.974 53.994 54.840 0.212 0.000 0.823 264 L CB 2.247 44.428 42.059 0.203 0.000 1.358 264 L HN 0.713 nan 8.230 nan 0.000 0.432 265 H N 0.501 119.474 119.070 -0.162 0.000 3.154 265 H HA 0.172 4.723 4.556 -0.008 0.000 0.330 265 H C -2.300 172.832 175.328 -0.327 0.000 1.033 265 H CA -0.869 54.974 56.048 -0.342 0.000 1.393 265 H CB 2.431 32.010 29.762 -0.304 0.000 1.951 265 H HN 0.204 nan 8.280 nan 0.000 0.466 266 P HA -0.120 nan 4.420 nan 0.000 0.219 266 P C -0.249 177.062 177.300 0.018 0.000 1.146 266 P CA 0.882 63.879 63.100 -0.171 0.000 0.808 266 P CB 0.895 32.505 31.700 -0.151 0.000 0.779 267 L N -3.694 117.646 121.223 0.195 0.000 0.584 267 L HA -0.165 4.171 4.340 -0.008 0.000 0.356 267 L C 0.598 177.549 176.870 0.136 0.000 0.990 267 L CA -0.021 54.955 54.840 0.226 0.000 1.223 267 L CB -1.575 40.530 42.059 0.077 0.000 0.009 267 L HN 0.150 nan 8.230 nan 0.000 0.091 268 A N 2.326 125.207 122.820 0.102 0.000 2.336 268 A HA 0.801 5.116 4.320 -0.008 0.000 0.278 268 A C 0.099 177.671 177.584 -0.021 0.000 1.371 268 A CA 0.484 52.541 52.037 0.033 0.000 0.842 268 A CB 0.654 19.670 19.000 0.027 0.000 1.363 268 A HN 0.764 nan 8.150 nan 0.000 0.517 269 R N -2.646 117.743 120.500 -0.184 0.000 2.912 269 R HA 0.757 5.093 4.340 -0.008 0.000 0.262 269 R C -0.371 175.863 176.300 -0.111 0.000 1.057 269 R CA -0.153 55.777 56.100 -0.284 0.000 0.981 269 R CB 1.653 31.560 30.300 -0.654 0.000 1.201 269 R HN 0.933 nan 8.270 nan 0.000 0.484 270 V N -0.838 119.035 119.914 -0.068 0.000 3.742 270 V HA 0.094 4.209 4.120 -0.008 0.000 0.178 270 V C -0.362 175.738 176.094 0.010 0.000 1.450 270 V CA 0.909 63.199 62.300 -0.017 0.000 1.165 270 V CB 0.595 32.421 31.823 0.006 0.000 1.156 270 V HN 0.833 nan 8.190 nan 0.000 0.565 271 D N -0.135 120.294 120.400 0.049 0.000 2.716 271 D HA 0.142 4.777 4.640 -0.008 0.000 0.273 271 D C 1.608 177.952 176.300 0.074 0.000 1.024 271 D CA 0.869 54.920 54.000 0.084 0.000 0.944 271 D CB 0.301 41.203 40.800 0.170 0.000 1.186 271 D HN 0.565 nan 8.370 nan 0.000 0.485 272 E N 1.115 121.366 120.200 0.085 0.000 2.059 272 E HA -0.174 4.172 4.350 -0.008 0.000 0.237 272 E C 0.321 176.953 176.600 0.053 0.000 1.023 272 E CA 0.991 57.447 56.400 0.092 0.000 0.918 272 E CB -0.265 29.526 29.700 0.150 0.000 0.824 272 E HN 0.297 nan 8.360 nan 0.000 0.534 273 I N 1.257 121.818 120.570 -0.015 0.000 2.352 273 I HA 0.247 4.412 4.170 -0.008 0.000 0.290 273 I C 0.208 176.326 176.117 0.001 0.000 1.036 273 I CA -0.820 60.477 61.300 -0.006 0.000 1.336 273 I CB 0.889 38.844 38.000 -0.075 0.000 1.407 273 I HN 0.144 nan 8.210 nan 0.000 0.497 274 A N 4.541 127.391 122.820 0.051 0.000 2.346 274 A HA 0.318 4.634 4.320 -0.008 0.000 0.252 274 A C 1.316 178.953 177.584 0.089 0.000 1.089 274 A CA -0.250 51.821 52.037 0.058 0.000 0.797 274 A CB 0.217 19.252 19.000 0.058 0.000 1.047 274 A HN 0.839 nan 8.150 nan 0.000 0.494 275 T N -0.483 114.122 114.554 0.085 0.000 2.951 275 T HA -0.090 4.256 4.350 -0.008 0.000 0.268 275 T C 0.988 175.754 174.700 0.110 0.000 1.073 275 T CA 1.331 63.498 62.100 0.112 0.000 1.134 275 T CB -0.533 68.389 68.868 0.089 0.000 0.884 275 T HN 0.800 nan 8.240 nan 0.000 0.479 276 D N 2.270 122.722 120.400 0.086 0.000 2.182 276 D HA -0.110 4.525 4.640 -0.008 0.000 0.201 276 D C 1.868 178.227 176.300 0.098 0.000 0.986 276 D CA 0.556 54.603 54.000 0.078 0.000 0.847 276 D CB -1.058 39.779 40.800 0.063 0.000 0.942 276 D HN 0.379 nan 8.370 nan 0.000 0.467 277 V N 1.009 120.996 119.914 0.121 0.000 2.490 277 V HA -0.231 3.884 4.120 -0.008 0.000 0.250 277 V C 1.500 177.679 176.094 0.141 0.000 1.061 277 V CA 1.903 64.291 62.300 0.146 0.000 1.064 277 V CB -0.813 31.116 31.823 0.176 0.000 0.670 277 V HN 0.041 nan 8.190 nan 0.000 0.461 278 D N -0.086 120.418 120.400 0.175 0.000 2.322 278 D HA -0.157 4.479 4.640 -0.008 0.000 0.210 278 D C 2.078 178.428 176.300 0.084 0.000 0.983 278 D CA 0.943 55.051 54.000 0.179 0.000 0.902 278 D CB -0.021 40.921 40.800 0.236 0.000 0.905 278 D HN 0.367 nan 8.370 nan 0.000 0.483 279 K N -0.347 120.095 120.400 0.070 0.000 2.161 279 K HA 0.071 4.387 4.320 -0.008 0.000 0.205 279 K C 0.728 177.343 176.600 0.026 0.000 1.035 279 K CA 0.386 56.697 56.287 0.040 0.000 0.970 279 K CB -1.153 31.372 32.500 0.040 0.000 0.866 279 K HN 0.222 nan 8.250 nan 0.000 0.461 280 T N 1.942 116.530 114.554 0.057 0.000 2.704 280 T HA 0.013 4.358 4.350 -0.008 0.000 0.271 280 T C -2.109 172.536 174.700 -0.092 0.000 1.000 280 T CA -0.917 61.201 62.100 0.030 0.000 1.216 280 T CB 0.321 69.335 68.868 0.243 0.000 0.961 280 T HN -0.117 nan 8.240 nan 0.000 0.515 281 P HA -0.278 nan 4.420 nan 0.000 0.223 281 P C 0.933 178.195 177.300 -0.063 0.000 1.153 281 P CA 1.702 64.729 63.100 -0.121 0.000 0.853 281 P CB -0.182 31.395 31.700 -0.205 0.000 0.777 282 H N -1.341 117.787 119.070 0.096 0.000 2.456 282 H HA 0.097 4.649 4.556 -0.008 0.000 0.296 282 H C 1.034 176.427 175.328 0.108 0.000 1.079 282 H CA 0.479 56.572 56.048 0.076 0.000 1.322 282 H CB -0.782 29.002 29.762 0.038 0.000 1.388 282 H HN 0.083 nan 8.280 nan 0.000 0.538 283 A N 1.102 123.985 122.820 0.105 0.000 2.500 283 A HA -0.103 4.213 4.320 -0.008 0.000 0.285 283 A C 0.362 177.859 177.584 -0.146 0.000 1.183 283 A CA 0.114 52.035 52.037 -0.194 0.000 0.851 283 A CB -0.658 18.186 19.000 -0.260 0.000 1.091 283 A HN 0.761 nan 8.150 nan 0.000 0.521 284 W N 3.090 124.142 121.300 -0.413 0.000 2.741 284 W HA 0.007 4.663 4.660 -0.007 0.000 0.317 284 W C 0.992 177.407 176.519 -0.174 0.000 1.029 284 W CA 0.442 57.655 57.345 -0.221 0.000 1.511 284 W CB 0.120 29.534 29.460 -0.076 0.000 1.025 284 W HN 1.054 nan 8.180 nan 0.000 0.554 285 Y N -0.669 119.610 120.300 -0.035 0.000 2.062 285 Y HA -0.319 4.227 4.550 -0.006 0.000 0.276 285 Y C 1.912 177.688 175.900 -0.207 0.000 1.189 285 Y CA 1.358 59.354 58.100 -0.173 0.000 1.130 285 Y CB -2.031 36.224 38.460 -0.342 0.000 0.959 285 Y HN -0.248 nan 8.280 nan 0.000 0.499 286 F N 0.478 120.548 119.950 0.200 0.000 2.126 286 F HA -0.196 4.326 4.527 -0.009 0.000 0.299 286 F C 2.511 178.278 175.800 -0.056 0.000 1.096 286 F CA 1.681 59.725 58.000 0.073 0.000 1.255 286 F CB -1.171 37.848 39.000 0.032 0.000 0.997 286 F HN 0.103 nan 8.300 nan 0.000 0.479 287 Q N -0.125 119.616 119.800 -0.099 0.000 2.079 287 Q HA -0.222 4.113 4.340 -0.008 0.000 0.200 287 Q C 2.300 178.324 176.000 0.041 0.000 0.974 287 Q CA 1.649 57.325 55.803 -0.211 0.000 0.840 287 Q CB -0.512 27.711 28.738 -0.859 0.000 0.898 287 Q HN 0.558 nan 8.270 nan 0.000 0.430 288 Q N 0.260 120.127 119.800 0.112 0.000 2.077 288 Q HA -0.215 4.121 4.340 -0.008 0.000 0.206 288 Q C 1.783 177.912 176.000 0.214 0.000 0.989 288 Q CA 1.692 57.654 55.803 0.264 0.000 0.853 288 Q CB -0.288 28.611 28.738 0.269 0.000 0.907 288 Q HN 0.394 nan 8.270 nan 0.000 0.418 289 A N 0.215 123.138 122.820 0.170 0.000 2.121 289 A HA -0.018 4.297 4.320 -0.008 0.000 0.218 289 A C 2.093 179.761 177.584 0.140 0.000 1.154 289 A CA 1.246 53.372 52.037 0.149 0.000 0.679 289 A CB -0.767 18.330 19.000 0.162 0.000 0.795 289 A HN 0.629 nan 8.150 nan 0.000 0.458 290 G N -0.105 108.793 108.800 0.162 0.000 2.426 290 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.214 290 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.214 290 G C 1.261 176.315 174.900 0.256 0.000 1.156 290 G CA 0.670 45.873 45.100 0.172 0.000 0.802 290 G HN 0.516 nan 8.290 nan 0.000 0.534 291 N N 1.461 120.355 118.700 0.323 0.000 2.289 291 N HA -0.084 4.651 4.740 -0.008 0.000 0.184 291 N C 2.274 177.913 175.510 0.215 0.000 1.016 291 N CA 1.089 54.397 53.050 0.430 0.000 0.872 291 N CB -0.699 38.134 38.487 0.575 0.000 0.973 291 N HN 0.294 nan 8.380 nan 0.000 0.433 292 G N 1.285 110.163 108.800 0.129 0.000 2.499 292 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.221 292 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.221 292 G C 1.368 176.226 174.900 -0.070 0.000 1.109 292 G CA 0.394 45.498 45.100 0.007 0.000 0.749 292 G HN 0.213 nan 8.290 nan 0.000 0.568 293 I N 0.032 120.554 120.570 -0.080 0.000 2.233 293 I HA 0.017 4.182 4.170 -0.008 0.000 0.243 293 I C 2.495 178.431 176.117 -0.300 0.000 1.093 293 I CA 0.670 61.831 61.300 -0.232 0.000 1.380 293 I CB -1.367 36.404 38.000 -0.382 0.000 1.067 293 I HN 0.126 nan 8.210 nan 0.000 0.413 294 F N 1.686 121.550 119.950 -0.142 0.000 2.102 294 F HA -0.139 4.384 4.527 -0.007 0.000 0.298 294 F C 2.732 178.361 175.800 -0.285 0.000 1.105 294 F CA 1.451 59.319 58.000 -0.220 0.000 1.239 294 F CB -1.104 37.703 39.000 -0.322 0.000 0.991 294 F HN 0.012 nan 8.300 nan 0.000 0.474 295 A N 0.087 122.767 122.820 -0.234 0.000 2.019 295 A HA -0.172 4.144 4.320 -0.008 0.000 0.219 295 A C 2.234 179.791 177.584 -0.046 0.000 1.164 295 A CA 1.530 53.452 52.037 -0.193 0.000 0.644 295 A CB -0.615 18.279 19.000 -0.177 0.000 0.805 295 A HN 0.361 nan 8.150 nan 0.000 0.449 296 R N -1.097 119.378 120.500 -0.041 0.000 2.161 296 R HA -0.001 4.335 4.340 -0.008 0.000 0.213 296 R C 2.375 178.751 176.300 0.126 0.000 1.055 296 R CA 0.973 57.118 56.100 0.075 0.000 0.996 296 R CB -0.183 30.102 30.300 -0.025 0.000 0.901 296 R HN 0.665 nan 8.270 nan 0.000 0.456 297 Q N 0.407 120.223 119.800 0.027 0.000 1.990 297 Q HA -0.103 4.233 4.340 -0.008 0.000 0.200 297 Q C 2.290 178.321 176.000 0.052 0.000 0.980 297 Q CA 1.644 57.461 55.803 0.023 0.000 0.832 297 Q CB -0.203 28.514 28.738 -0.035 0.000 0.897 297 Q HN 0.311 nan 8.270 nan 0.000 0.427 298 A N 1.165 124.016 122.820 0.051 0.000 1.917 298 A HA -0.219 4.096 4.320 -0.008 0.000 0.219 298 A C 2.100 179.727 177.584 0.073 0.000 1.182 298 A CA 1.301 53.376 52.037 0.063 0.000 0.633 298 A CB -0.927 18.109 19.000 0.060 0.000 0.819 298 A HN 0.345 nan 8.150 nan 0.000 0.448 299 L N -0.861 120.414 121.223 0.086 0.000 2.043 299 L HA -0.247 4.088 4.340 -0.008 0.000 0.212 299 L C 2.588 179.510 176.870 0.086 0.000 1.075 299 L CA 1.593 56.496 54.840 0.105 0.000 0.752 299 L CB -0.485 41.670 42.059 0.161 0.000 0.891 299 L HN 0.463 nan 8.230 nan 0.000 0.432 300 L N -1.406 119.863 121.223 0.077 0.000 2.068 300 L HA -0.072 4.263 4.340 -0.008 0.000 0.204 300 L C 2.871 179.770 176.870 0.049 0.000 1.076 300 L CA 0.776 55.638 54.840 0.037 0.000 0.753 300 L CB -0.946 41.120 42.059 0.011 0.000 0.910 300 L HN 0.180 nan 8.230 nan 0.000 0.439 301 A N 1.369 124.222 122.820 0.054 0.000 1.873 301 A HA -0.276 4.039 4.320 -0.008 0.000 0.219 301 A C 2.266 179.896 177.584 0.077 0.000 1.269 301 A CA 2.304 54.374 52.037 0.056 0.000 0.671 301 A CB -1.173 17.859 19.000 0.055 0.000 0.842 301 A HN 0.359 nan 8.150 nan 0.000 0.460 302 L N -0.796 120.478 121.223 0.085 0.000 1.970 302 L HA -0.198 4.138 4.340 -0.008 0.000 0.212 302 L C 2.491 179.471 176.870 0.183 0.000 1.071 302 L CA 1.697 56.605 54.840 0.114 0.000 0.751 302 L CB -1.085 41.034 42.059 0.099 0.000 0.889 302 L HN 0.286 nan 8.230 nan 0.000 0.432 303 V N 0.123 120.106 119.914 0.115 0.000 2.636 303 V HA -0.268 3.848 4.120 -0.008 0.000 0.258 303 V C 2.097 178.242 176.094 0.085 0.000 1.092 303 V CA 1.602 63.940 62.300 0.063 0.000 1.110 303 V CB -0.403 31.415 31.823 -0.008 0.000 0.685 303 V HN 0.397 nan 8.190 nan 0.000 0.481 304 L N -1.677 119.642 121.223 0.160 0.000 2.749 304 L HA 0.305 4.640 4.340 -0.008 0.000 0.242 304 L C 0.246 177.283 176.870 0.279 0.000 1.103 304 L CA -0.002 54.950 54.840 0.186 0.000 0.906 304 L CB 0.188 42.294 42.059 0.079 0.000 1.228 304 L HN 0.238 nan 8.230 nan 0.000 0.517 305 N N 0.599 119.412 118.700 0.187 0.000 2.437 305 N HA 0.195 4.930 4.740 -0.008 0.000 0.259 305 N C 0.712 175.976 175.510 -0.411 0.000 0.983 305 N CA -0.101 52.935 53.050 -0.023 0.000 0.937 305 N CB 1.732 40.203 38.487 -0.027 0.000 1.122 305 N HN -0.024 nan 8.380 nan 0.000 0.499 306 R N 1.049 121.034 120.500 -0.858 0.000 2.117 306 R HA -0.079 4.257 4.340 -0.008 0.000 0.243 306 R C -0.549 175.357 176.300 -0.657 0.000 1.143 306 R CA 1.510 56.715 56.100 -1.492 0.000 0.968 306 R CB 0.272 30.086 30.300 -0.809 0.000 0.863 306 R HN 0.576 nan 8.270 nan 0.000 0.444 307 D N -1.157 119.037 120.400 -0.342 0.000 2.661 307 D HA 0.195 4.831 4.640 -0.008 0.000 0.228 307 D C -1.790 174.449 176.300 -0.102 0.000 1.210 307 D CA -0.611 53.285 54.000 -0.174 0.000 0.826 307 D CB 1.951 42.674 40.800 -0.128 0.000 1.542 307 D HN -0.088 nan 8.370 nan 0.000 0.447 308 L N 2.122 123.312 121.223 -0.054 0.000 2.325 308 L HA 0.381 4.717 4.340 -0.008 0.000 0.281 308 L C 0.059 176.922 176.870 -0.012 0.000 1.004 308 L CA -0.281 54.545 54.840 -0.023 0.000 0.823 308 L CB 1.546 43.605 42.059 -0.000 0.000 1.236 308 L HN 0.318 nan 8.230 nan 0.000 0.415 309 V N 6.166 126.075 119.914 -0.008 0.000 2.735 309 V HA 0.357 4.473 4.120 -0.008 0.000 0.234 309 V C 0.440 176.539 176.094 0.008 0.000 1.121 309 V CA 0.937 63.236 62.300 -0.002 0.000 1.160 309 V CB 0.036 31.854 31.823 -0.007 0.000 0.908 309 V HN 0.972 nan 8.190 nan 0.000 0.495 310 L N 0.000 121.229 121.223 0.010 0.000 2.949 310 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 310 L CA 0.000 54.851 54.840 0.018 0.000 0.813 310 L CB 0.000 42.076 42.059 0.029 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502