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 2rfz_1_D DATA FIRST_RESID 2 DATA SEQUENCE RAGNETPENH PPLTWQRcTA PGNcQTVNAE VVIDANWRWL HDDNMQNcYD DATA SEQUENCE GNQWTNAcST ATDcAEKcMI EGAGDYLGTY GASTSGDALT LKFVTKHEYG DATA SEQUENCE TNVGSRFYLM NGPDKYQMFN LMGNELAFDV DLSTVEcGIN SALYFVAMEE DATA SEQUENCE DGGMASYPSN QAGARYGTGY cDAQcARDLK FVGGKANIEG WKSSTSDPNA DATA SEQUENCE GVGPYGSccA EIDVWESNAY AFAFTPHAcT TNEYHVcETT NcGGTYSEDR DATA SEQUENCE FAGKcDANGc DYNPYRMGNP DFYGKGKTLD TSRKFTVVSR FEENKLSQYF DATA SEQUENCE IQDGRKIEIP PPTWEGMPNS SEITPELcST MFDVFNDRNR FEEVGGFEQL DATA SEQUENCE NNALRVPMVL VMSIWDDHYA NMLWLDSIYP PEKEGQPGAA RGDcPTDSGV DATA SEQUENCE PAEVEAQFPD AQVVWSNIRF GPIGSTYDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.098 176.300 -0.337 0.000 0.893 2 R CA 0.000 55.964 56.100 -0.226 0.000 0.921 2 R CB 0.000 30.203 30.300 -0.161 0.000 0.687 3 A N 0.609 123.262 122.820 -0.279 0.000 2.301 3 A HA 0.720 3.970 4.320 -1.783 0.000 0.312 3 A C 0.558 177.939 177.584 -0.338 0.000 1.182 3 A CA 0.096 51.884 52.037 -0.414 0.000 0.826 3 A CB 0.872 19.821 19.000 -0.085 0.000 1.134 3 A HN 0.777 nan 8.150 nan 0.000 0.501 4 G N 0.345 108.884 108.800 -0.435 0.000 2.466 4 G HA2 0.249 3.139 3.960 -1.783 0.000 0.279 4 G HA3 0.249 3.139 3.960 -1.783 0.000 0.279 4 G C 0.289 175.132 174.900 -0.094 0.000 1.410 4 G CA 0.552 45.477 45.100 -0.291 0.000 1.065 4 G HN 0.857 nan 8.290 nan 0.000 0.547 5 N N -2.638 116.046 118.700 -0.027 0.000 1.893 5 N HA 0.025 3.695 4.740 -1.783 0.000 0.232 5 N C 1.139 176.670 175.510 0.036 0.000 1.392 5 N CA -0.165 52.894 53.050 0.014 0.000 0.801 5 N CB 0.775 39.264 38.487 0.004 0.000 1.084 5 N HN 0.255 nan 8.380 nan 0.000 0.479 6 E N 0.448 120.674 120.200 0.042 0.000 2.371 6 E HA 0.155 3.435 4.350 -1.783 0.000 0.194 6 E C -0.472 176.195 176.600 0.111 0.000 1.012 6 E CA 0.968 57.405 56.400 0.061 0.000 0.860 6 E CB 0.459 30.170 29.700 0.017 0.000 0.811 6 E HN 0.093 nan 8.360 nan 0.000 0.502 7 T N 1.646 116.271 114.554 0.119 0.000 3.143 7 T HA 0.316 3.596 4.350 -1.783 0.000 0.312 7 T C -2.838 171.935 174.700 0.123 0.000 0.986 7 T CA -1.600 60.578 62.100 0.132 0.000 1.024 7 T CB 2.161 71.137 68.868 0.181 0.000 1.030 7 T HN -0.233 nan 8.240 nan 0.000 0.448 8 P HA 0.195 nan 4.420 nan 0.000 0.266 8 P C -0.259 177.064 177.300 0.039 0.000 1.195 8 P CA -0.269 62.863 63.100 0.054 0.000 0.768 8 P CB 0.508 32.222 31.700 0.024 0.000 0.838 9 E N 3.070 123.250 120.200 -0.034 0.000 1.941 9 E HA 0.097 3.377 4.350 -1.783 0.000 0.275 9 E C -0.758 175.728 176.600 -0.190 0.000 1.113 9 E CA -0.122 56.206 56.400 -0.121 0.000 0.878 9 E CB -0.983 28.451 29.700 -0.444 0.000 1.070 9 E HN 0.142 nan 8.360 nan 0.000 0.399 10 N N 3.632 122.341 118.700 0.015 0.000 2.500 10 N HA 0.115 3.785 4.740 -1.783 0.000 0.236 10 N C -1.037 174.642 175.510 0.283 0.000 1.022 10 N CA -0.311 52.772 53.050 0.056 0.000 0.935 10 N CB 0.362 38.910 38.487 0.103 0.000 1.147 10 N HN 0.503 nan 8.380 nan 0.000 0.512 11 H N 1.804 120.952 119.070 0.129 0.000 2.819 11 H HA 0.193 3.679 4.556 -1.783 0.000 0.303 11 H C -1.856 173.470 175.328 -0.004 0.000 1.058 11 H CA -1.651 54.426 56.048 0.048 0.000 1.471 11 H CB 0.603 30.366 29.762 0.002 0.000 1.480 11 H HN 0.295 nan 8.280 nan 0.000 0.517 12 P HA 0.091 nan 4.420 nan 0.000 0.282 12 P C -2.464 174.818 177.300 -0.031 0.000 1.262 12 P CA -1.600 61.489 63.100 -0.019 0.000 0.773 12 P CB 0.644 32.275 31.700 -0.115 0.000 0.879 13 P HA 0.139 nan 4.420 nan 0.000 0.270 13 P C -0.842 176.463 177.300 0.010 0.000 1.227 13 P CA 0.061 63.176 63.100 0.025 0.000 0.788 13 P CB 0.447 32.167 31.700 0.033 0.000 0.926 14 L N 0.663 121.916 121.223 0.049 0.000 2.849 14 L HA 0.242 3.511 4.340 -1.783 0.000 0.256 14 L C -0.268 176.698 176.870 0.161 0.000 0.951 14 L CA -0.029 54.853 54.840 0.070 0.000 1.003 14 L CB 0.880 42.956 42.059 0.030 0.000 1.408 14 L HN 0.504 nan 8.230 nan 0.000 0.463 15 T N 1.414 116.046 114.554 0.130 0.000 2.918 15 T HA 0.545 3.825 4.350 -1.783 0.000 0.302 15 T C -0.123 174.736 174.700 0.266 0.000 1.045 15 T CA -0.300 61.887 62.100 0.144 0.000 1.114 15 T CB 0.681 69.582 68.868 0.055 0.000 0.965 15 T HN 0.643 nan 8.240 nan 0.000 0.540 16 W N 0.812 122.142 121.300 0.049 0.000 3.205 16 W HA 0.671 4.262 4.660 -1.782 0.000 0.336 16 W C -1.305 175.261 176.519 0.079 0.000 1.171 16 W CA -1.298 56.094 57.345 0.077 0.000 1.035 16 W CB 0.923 30.450 29.460 0.112 0.000 1.500 16 W HN 0.664 nan 8.180 nan 0.000 0.602 17 Q N 0.694 120.624 119.800 0.217 0.000 2.389 17 Q HA 0.451 3.721 4.340 -1.783 0.000 0.277 17 Q C -0.899 175.130 176.000 0.048 0.000 1.082 17 Q CA -1.034 54.733 55.803 -0.060 0.000 0.810 17 Q CB 3.618 32.356 28.738 -0.000 0.000 1.374 17 Q HN 0.349 nan 8.270 nan 0.000 0.422 18 R N 0.809 121.230 120.500 -0.131 0.000 2.215 18 R HA 0.422 3.692 4.340 -1.783 0.000 0.336 18 R C -1.008 175.318 176.300 0.043 0.000 0.996 18 R CA -0.339 55.781 56.100 0.034 0.000 0.847 18 R CB 0.596 30.855 30.300 -0.069 0.000 1.127 18 R HN 0.516 nan 8.270 nan 0.000 0.465 19 c N 2.650 121.308 118.600 0.098 0.000 2.203 19 c HA 0.131 3.631 4.570 -1.783 0.000 0.325 19 c C 1.889 176.017 174.090 0.063 0.000 1.156 19 c CA -0.707 55.653 56.329 0.052 0.000 1.597 19 c CB 0.227 42.755 42.510 0.029 0.000 2.148 19 c HN 0.859 nan 8.230 nan 0.000 0.472 20 T N -0.749 113.832 114.554 0.046 0.000 3.160 20 T HA 0.385 3.665 4.350 -1.783 0.000 0.257 20 T C 0.430 175.158 174.700 0.047 0.000 1.147 20 T CA 0.784 62.915 62.100 0.051 0.000 1.064 20 T CB -0.020 68.870 68.868 0.036 0.000 0.949 20 T HN 1.267 nan 8.240 nan 0.000 0.526 21 A N 0.903 123.749 122.820 0.043 0.000 2.555 21 A HA 0.551 3.801 4.320 -1.783 0.000 0.299 21 A C -3.252 174.355 177.584 0.039 0.000 0.962 21 A CA -1.480 50.582 52.037 0.042 0.000 0.646 21 A CB 0.008 19.029 19.000 0.035 0.000 1.327 21 A HN 0.046 nan 8.150 nan 0.000 0.428 22 P HA 0.328 nan 4.420 nan 0.000 0.260 22 P C 1.178 178.498 177.300 0.034 0.000 1.207 22 P CA 2.125 65.260 63.100 0.058 0.000 0.780 22 P CB 0.291 32.037 31.700 0.077 0.000 0.789 23 G N 4.194 113.003 108.800 0.015 0.000 2.345 23 G HA2 -0.251 2.639 3.960 -1.783 0.000 0.218 23 G HA3 -0.251 2.639 3.960 -1.783 0.000 0.218 23 G C 0.616 175.512 174.900 -0.007 0.000 1.058 23 G CA -0.481 44.620 45.100 0.001 0.000 0.632 23 G HN 0.548 nan 8.290 nan 0.000 0.508 24 N N 1.553 120.255 118.700 0.002 0.000 2.874 24 N HA 0.179 3.849 4.740 -1.783 0.000 0.316 24 N C -0.336 175.171 175.510 -0.005 0.000 1.205 24 N CA 0.887 53.938 53.050 0.001 0.000 1.180 24 N CB -0.388 38.105 38.487 0.010 0.000 1.450 24 N HN 0.423 nan 8.380 nan 0.000 0.528 25 c N 1.574 120.163 118.600 -0.018 0.000 2.246 25 c HA 0.194 3.694 4.570 -1.783 0.000 0.329 25 c C 0.736 174.800 174.090 -0.043 0.000 1.221 25 c CA -0.920 55.392 56.329 -0.027 0.000 1.697 25 c CB -0.039 42.447 42.510 -0.040 0.000 2.312 25 c HN 0.511 nan 8.230 nan 0.000 0.509 26 Q N 2.790 122.553 119.800 -0.062 0.000 2.314 26 Q HA 0.357 3.627 4.340 -1.783 0.000 0.259 26 Q C -0.644 175.253 176.000 -0.171 0.000 0.951 26 Q CA -0.012 55.732 55.803 -0.098 0.000 0.909 26 Q CB 0.935 29.617 28.738 -0.093 0.000 1.236 26 Q HN 0.640 nan 8.270 nan 0.000 0.444 27 T N 3.474 117.933 114.554 -0.159 0.000 2.814 27 T HA 0.261 3.541 4.350 -1.783 0.000 0.297 27 T C -0.355 174.176 174.700 -0.281 0.000 0.956 27 T CA -0.329 61.655 62.100 -0.193 0.000 1.123 27 T CB 0.581 69.384 68.868 -0.108 0.000 0.902 27 T HN 0.471 nan 8.240 nan 0.000 0.528 28 V N 4.815 124.450 119.914 -0.465 0.000 2.357 28 V HA 0.326 3.376 4.120 -1.783 0.000 0.284 28 V C 0.145 176.072 176.094 -0.278 0.000 1.018 28 V CA -1.197 60.788 62.300 -0.525 0.000 0.841 28 V CB 1.058 32.175 31.823 -1.176 0.000 0.991 28 V HN 0.800 nan 8.190 nan 0.000 0.437 29 N N 3.192 121.825 118.700 -0.113 0.000 2.411 29 N HA 0.640 4.310 4.740 -1.783 0.000 0.259 29 N C 0.125 175.677 175.510 0.070 0.000 1.103 29 N CA 0.104 53.150 53.050 -0.008 0.000 0.954 29 N CB 1.408 39.890 38.487 -0.008 0.000 1.085 29 N HN 0.938 nan 8.380 nan 0.000 0.485 30 A N 2.449 125.360 122.820 0.152 0.000 2.985 30 A HA 0.780 4.030 4.320 -1.783 0.000 0.248 30 A C -1.116 176.547 177.584 0.132 0.000 1.195 30 A CA -0.515 51.648 52.037 0.210 0.000 0.798 30 A CB 1.202 20.469 19.000 0.445 0.000 1.376 30 A HN 0.660 nan 8.150 nan 0.000 0.574 31 E N -1.429 118.833 120.200 0.103 0.000 2.396 31 E HA 0.527 3.807 4.350 -1.783 0.000 0.280 31 E C -1.325 175.254 176.600 -0.035 0.000 1.065 31 E CA -0.746 55.675 56.400 0.035 0.000 0.831 31 E CB 1.225 30.969 29.700 0.072 0.000 1.272 31 E HN 1.412 nan 8.360 nan 0.000 0.443 32 V N -1.672 118.174 119.914 -0.113 0.000 3.126 32 V HA 0.933 3.983 4.120 -1.783 0.000 0.314 32 V C -0.898 175.061 176.094 -0.225 0.000 1.138 32 V CA -0.712 61.498 62.300 -0.149 0.000 1.034 32 V CB 1.735 33.436 31.823 -0.205 0.000 1.075 32 V HN 0.702 nan 8.190 nan 0.000 0.442 33 V N 2.245 122.113 119.914 -0.078 0.000 2.852 33 V HA 0.567 3.617 4.120 -1.783 0.000 0.300 33 V C -0.761 175.305 176.094 -0.046 0.000 1.205 33 V CA -0.375 61.878 62.300 -0.079 0.000 0.940 33 V CB 1.699 33.307 31.823 -0.357 0.000 1.047 33 V HN 1.160 nan 8.190 nan 0.000 0.429 34 I N 3.600 124.058 120.570 -0.188 0.000 2.886 34 I HA 0.393 3.493 4.170 -1.783 0.000 0.299 34 I C 0.472 176.377 176.117 -0.353 0.000 1.044 34 I CA -0.100 60.662 61.300 -0.896 0.000 1.310 34 I CB 1.344 38.658 38.000 -1.142 0.000 1.441 34 I HN 0.988 nan 8.210 nan 0.000 0.578 35 D N 3.465 123.657 120.400 -0.347 0.000 2.414 35 D HA 0.166 3.736 4.640 -1.783 0.000 0.242 35 D C 0.883 177.357 176.300 0.291 0.000 1.129 35 D CA 0.411 54.497 54.000 0.143 0.000 0.885 35 D CB 1.511 42.500 40.800 0.315 0.000 1.198 35 D HN 0.591 nan 8.370 nan 0.000 0.437 36 A N 3.615 126.604 122.820 0.282 0.000 2.131 36 A HA -0.209 3.041 4.320 -1.783 0.000 0.220 36 A C 1.862 179.525 177.584 0.132 0.000 1.158 36 A CA 1.202 53.355 52.037 0.193 0.000 0.665 36 A CB -0.542 18.553 19.000 0.160 0.000 0.795 36 A HN 0.705 nan 8.150 nan 0.000 0.460 37 N N -1.352 117.424 118.700 0.127 0.000 2.494 37 N HA -0.048 3.622 4.740 -1.783 0.000 0.182 37 N C 0.854 176.313 175.510 -0.085 0.000 1.076 37 N CA 0.525 53.540 53.050 -0.059 0.000 0.908 37 N CB -0.103 38.261 38.487 -0.204 0.000 0.967 37 N HN 0.680 nan 8.380 nan 0.000 0.449 38 W N 1.286 122.587 121.300 0.002 0.000 3.400 38 W HA 0.228 3.817 4.660 -1.786 0.000 0.347 38 W C -0.190 176.404 176.519 0.125 0.000 1.218 38 W CA -0.285 57.097 57.345 0.063 0.000 1.837 38 W CB 0.082 29.538 29.460 -0.005 0.000 1.067 38 W HN -0.094 nan 8.180 nan 0.000 0.701 39 R N -0.222 120.427 120.500 0.249 0.000 2.637 39 R HA 0.137 3.406 4.340 -1.783 0.000 0.291 39 R C -0.794 175.654 176.300 0.246 0.000 0.963 39 R CA -0.945 55.304 56.100 0.247 0.000 0.901 39 R CB 1.602 31.997 30.300 0.159 0.000 1.160 39 R HN -0.213 nan 8.270 nan 0.000 0.457 40 W N 4.888 126.248 121.300 0.101 0.000 2.381 40 W HA 0.148 3.737 4.660 -1.784 0.000 0.321 40 W C -1.150 175.377 176.519 0.013 0.000 1.407 40 W CA -0.174 57.223 57.345 0.086 0.000 1.274 40 W CB -0.009 29.534 29.460 0.138 0.000 1.310 40 W HN 0.439 nan 8.180 nan 0.000 0.551 41 L N 6.956 128.228 121.223 0.083 0.000 2.375 41 L HA 0.515 3.785 4.340 -1.783 0.000 0.268 41 L C -0.053 176.666 176.870 -0.251 0.000 1.058 41 L CA -0.539 54.171 54.840 -0.217 0.000 0.803 41 L CB 1.386 43.381 42.059 -0.107 0.000 1.212 41 L HN 0.721 nan 8.230 nan 0.000 0.451 42 H N -1.670 117.218 119.070 -0.303 0.000 2.831 42 H HA 0.424 3.910 4.556 -1.783 0.000 0.263 42 H C -1.771 173.453 175.328 -0.174 0.000 1.457 42 H CA -1.001 54.916 56.048 -0.220 0.000 1.130 42 H CB 0.476 29.997 29.762 -0.401 0.000 1.789 42 H HN 0.311 nan 8.280 nan 0.000 0.511 43 D N -1.336 119.171 120.400 0.178 0.000 2.549 43 D HA 0.140 3.710 4.640 -1.783 0.000 0.270 43 D C 0.854 177.234 176.300 0.134 0.000 1.181 43 D CA 0.088 54.144 54.000 0.094 0.000 1.070 43 D CB 1.456 42.302 40.800 0.076 0.000 1.154 43 D HN 0.805 nan 8.370 nan 0.000 0.602 44 D N -0.521 119.910 120.400 0.050 0.000 2.108 44 D HA -0.168 3.401 4.640 -1.783 0.000 0.190 44 D C -0.117 176.199 176.300 0.027 0.000 0.995 44 D CA 1.445 55.463 54.000 0.030 0.000 0.834 44 D CB -0.129 40.677 40.800 0.011 0.000 0.967 44 D HN 0.249 nan 8.370 nan 0.000 0.446 45 N N 0.052 118.767 118.700 0.025 0.000 3.083 45 N HA 0.173 3.843 4.740 -1.783 0.000 0.260 45 N C -0.638 174.882 175.510 0.017 0.000 1.163 45 N CA -0.471 52.587 53.050 0.014 0.000 1.060 45 N CB 0.176 38.672 38.487 0.015 0.000 1.345 45 N HN 0.175 nan 8.380 nan 0.000 0.515 46 M N 2.236 121.828 119.600 -0.013 0.000 2.206 46 M HA -0.270 3.140 4.480 -1.783 0.000 0.535 46 M C -0.066 176.260 176.300 0.044 0.000 1.364 46 M CA 1.392 56.665 55.300 -0.045 0.000 0.680 46 M CB -0.342 32.204 32.600 -0.091 0.000 1.937 46 M HN 0.475 nan 8.290 nan 0.000 0.558 47 Q N 3.464 123.321 119.800 0.096 0.000 2.331 47 Q HA 0.378 3.648 4.340 -1.783 0.000 0.249 47 Q C -1.059 175.059 176.000 0.197 0.000 0.913 47 Q CA -0.696 55.183 55.803 0.126 0.000 0.874 47 Q CB 0.944 29.734 28.738 0.087 0.000 1.384 47 Q HN 0.639 nan 8.270 nan 0.000 0.427 48 N N 2.181 121.028 118.700 0.245 0.000 2.356 48 N HA -0.027 3.643 4.740 -1.783 0.000 0.252 48 N C -0.005 175.638 175.510 0.222 0.000 1.241 48 N CA 0.339 53.582 53.050 0.321 0.000 0.861 48 N CB 0.588 39.219 38.487 0.240 0.000 1.075 48 N HN 0.763 nan 8.380 nan 0.000 0.461 49 c N 1.775 120.510 118.600 0.224 0.000 2.696 49 c HA 0.196 3.696 4.570 -1.783 0.000 0.264 49 c C -0.154 174.048 174.090 0.185 0.000 1.288 49 c CA -0.105 56.342 56.329 0.197 0.000 1.717 49 c CB -1.746 40.875 42.510 0.184 0.000 1.893 49 c HN 0.709 nan 8.230 nan 0.000 0.577 50 Y N 0.428 120.704 120.300 -0.040 0.000 2.246 50 Y HA 0.383 3.863 4.550 -1.783 0.000 0.315 50 Y C -1.641 174.205 175.900 -0.091 0.000 1.251 50 Y CA -0.544 57.434 58.100 -0.203 0.000 1.212 50 Y CB 0.189 38.324 38.460 -0.542 0.000 1.277 50 Y HN 0.018 nan 8.280 nan 0.000 0.398 51 D N 3.750 123.949 120.400 -0.334 0.000 2.646 51 D HA 0.629 4.199 4.640 -1.783 0.000 0.245 51 D C 0.627 176.696 176.300 -0.384 0.000 1.099 51 D CA 1.375 55.225 54.000 -0.250 0.000 0.849 51 D CB 2.142 42.870 40.800 -0.120 0.000 1.448 51 D HN 1.038 nan 8.370 nan 0.000 0.489 52 G N 3.843 112.476 108.800 -0.279 0.000 2.652 52 G HA2 -0.279 2.611 3.960 -1.783 0.000 0.278 52 G HA3 -0.279 2.611 3.960 -1.783 0.000 0.278 52 G C 0.320 175.020 174.900 -0.334 0.000 1.263 52 G CA 0.558 45.519 45.100 -0.231 0.000 0.966 52 G HN 0.756 nan 8.290 nan 0.000 0.544 53 N N 0.561 119.052 118.700 -0.348 0.000 2.286 53 N HA 0.315 3.985 4.740 -1.783 0.000 0.245 53 N C -0.026 175.459 175.510 -0.043 0.000 1.363 53 N CA 0.287 53.234 53.050 -0.171 0.000 0.822 53 N CB 0.727 39.258 38.487 0.073 0.000 1.345 53 N HN 0.738 nan 8.380 nan 0.000 0.494 54 Q N -0.357 119.208 119.800 -0.392 0.000 2.433 54 Q HA 0.535 3.805 4.340 -1.783 0.000 0.279 54 Q C -1.062 174.798 176.000 -0.233 0.000 1.105 54 Q CA -0.696 55.093 55.803 -0.024 0.000 0.815 54 Q CB 1.599 30.383 28.738 0.076 0.000 1.403 54 Q HN 0.162 nan 8.270 nan 0.000 0.435 55 W N 0.611 121.924 121.300 0.022 0.000 1.992 55 W HA 0.444 4.033 4.660 -1.785 0.000 0.360 55 W C 0.652 177.180 176.519 0.014 0.000 1.369 55 W CA 0.017 57.395 57.345 0.054 0.000 1.403 55 W CB 0.396 29.864 29.460 0.014 0.000 1.215 55 W HN 0.604 nan 8.180 nan 0.000 0.643 56 T N -1.918 112.806 114.554 0.283 0.000 2.887 56 T HA 0.316 3.596 4.350 -1.783 0.000 0.292 56 T C 0.026 174.821 174.700 0.157 0.000 1.087 56 T CA -0.994 61.204 62.100 0.164 0.000 1.009 56 T CB 1.245 70.182 68.868 0.115 0.000 1.203 56 T HN 0.346 nan 8.240 nan 0.000 0.518 57 N N 0.363 119.126 118.700 0.104 0.000 2.362 57 N HA 0.197 3.867 4.740 -1.783 0.000 0.211 57 N C 1.503 177.061 175.510 0.080 0.000 1.170 57 N CA 0.340 53.440 53.050 0.083 0.000 0.828 57 N CB 0.143 38.664 38.487 0.057 0.000 1.034 57 N HN 0.757 nan 8.380 nan 0.000 0.475 58 A N -0.686 122.196 122.820 0.103 0.000 2.119 58 A HA 0.017 3.267 4.320 -1.783 0.000 0.217 58 A C 0.899 178.541 177.584 0.096 0.000 1.153 58 A CA 0.421 52.516 52.037 0.096 0.000 0.692 58 A CB 0.153 19.220 19.000 0.113 0.000 0.799 58 A HN 0.338 nan 8.150 nan 0.000 0.458 59 c N -1.051 117.617 118.600 0.113 0.000 2.482 59 c HA 0.608 4.108 4.570 -1.783 0.000 0.317 59 c C 1.464 175.584 174.090 0.051 0.000 1.197 59 c CA 0.039 56.436 56.329 0.114 0.000 1.432 59 c CB 1.624 44.279 42.510 0.241 0.000 2.062 59 c HN 0.563 nan 8.230 nan 0.000 0.471 60 S N 1.374 117.070 115.700 -0.007 0.000 2.691 60 S HA 0.255 3.655 4.470 -1.783 0.000 0.258 60 S C 0.254 174.785 174.600 -0.114 0.000 1.078 60 S CA 0.356 58.531 58.200 -0.042 0.000 1.000 60 S CB 0.243 63.431 63.200 -0.019 0.000 0.942 60 S HN 0.876 nan 8.310 nan 0.000 0.521 61 T N -1.602 112.875 114.554 -0.129 0.000 2.896 61 T HA 0.829 4.109 4.350 -1.783 0.000 0.297 61 T C 1.240 175.811 174.700 -0.215 0.000 1.108 61 T CA -0.265 61.740 62.100 -0.159 0.000 1.004 61 T CB 1.243 70.062 68.868 -0.083 0.000 1.159 61 T HN 0.362 nan 8.240 nan 0.000 0.499 62 A N 1.336 124.027 122.820 -0.215 0.000 1.915 62 A HA -0.135 3.115 4.320 -1.783 0.000 0.220 62 A C 2.181 179.682 177.584 -0.140 0.000 1.198 62 A CA 2.853 54.764 52.037 -0.209 0.000 0.647 62 A CB -1.776 17.192 19.000 -0.053 0.000 0.825 62 A HN 0.926 nan 8.150 nan 0.000 0.456 63 T N -0.323 114.192 114.554 -0.065 0.000 2.953 63 T HA -0.062 3.218 4.350 -1.783 0.000 0.247 63 T C 1.702 176.413 174.700 0.019 0.000 1.029 63 T CA 0.972 63.065 62.100 -0.011 0.000 1.144 63 T CB -0.344 68.520 68.868 -0.008 0.000 0.870 63 T HN 0.811 nan 8.240 nan 0.000 0.446 64 D N 0.907 121.307 120.400 0.001 0.000 2.264 64 D HA -0.064 3.506 4.640 -1.783 0.000 0.208 64 D C 1.834 178.164 176.300 0.051 0.000 0.966 64 D CA 0.475 54.486 54.000 0.019 0.000 0.864 64 D CB -0.865 39.938 40.800 0.005 0.000 0.933 64 D HN 0.329 nan 8.370 nan 0.000 0.499 65 c N 0.340 118.973 118.600 0.054 0.000 2.481 65 c HA 0.350 3.850 4.570 -1.783 0.000 0.275 65 c C 2.720 177.012 174.090 0.337 0.000 1.419 65 c CA 0.660 57.084 56.329 0.158 0.000 1.773 65 c CB -0.917 41.625 42.510 0.052 0.000 1.862 65 c HN 0.537 nan 8.230 nan 0.000 0.530 66 A N -0.292 122.710 122.820 0.303 0.000 2.115 66 A HA 0.083 3.332 4.320 -1.783 0.000 0.211 66 A C 1.725 179.349 177.584 0.068 0.000 1.169 66 A CA 0.593 52.798 52.037 0.280 0.000 0.787 66 A CB -0.132 19.074 19.000 0.343 0.000 0.858 66 A HN 0.530 nan 8.150 nan 0.000 0.474 67 E N -0.425 119.811 120.200 0.060 0.000 2.444 67 E HA 0.133 3.413 4.350 -1.783 0.000 0.191 67 E C 0.495 177.101 176.600 0.009 0.000 1.041 67 E CA 0.206 56.615 56.400 0.016 0.000 0.883 67 E CB 0.434 30.144 29.700 0.017 0.000 1.024 67 E HN 0.562 nan 8.360 nan 0.000 0.470 68 K N -0.623 119.791 120.400 0.024 0.000 2.550 68 K HA 0.172 3.422 4.320 -1.783 0.000 0.205 68 K C 0.258 176.857 176.600 -0.002 0.000 1.429 68 K CA 0.136 56.435 56.287 0.019 0.000 0.997 68 K CB 1.000 33.526 32.500 0.045 0.000 1.328 68 K HN -0.040 nan 8.250 nan 0.000 0.546 69 c N 1.815 120.423 118.600 0.013 0.000 2.366 69 c HA 0.571 4.071 4.570 -1.783 0.000 0.345 69 c C -0.165 173.780 174.090 -0.242 0.000 1.209 69 c CA -0.882 55.407 56.329 -0.068 0.000 2.050 69 c CB 0.396 42.948 42.510 0.069 0.000 2.359 69 c HN 0.303 nan 8.230 nan 0.000 0.527 70 M N 3.983 123.334 119.600 -0.416 0.000 2.383 70 M HA 0.629 4.038 4.480 -1.783 0.000 0.325 70 M C -0.507 175.363 176.300 -0.716 0.000 1.092 70 M CA -0.200 54.751 55.300 -0.582 0.000 0.961 70 M CB 1.050 33.257 32.600 -0.656 0.000 1.672 70 M HN 0.542 nan 8.290 nan 0.000 0.438 71 I N -1.320 118.867 120.570 -0.638 0.000 2.498 71 I HA 0.634 3.734 4.170 -1.783 0.000 0.301 71 I C -0.053 175.730 176.117 -0.557 0.000 0.984 71 I CA -0.926 60.045 61.300 -0.548 0.000 1.204 71 I CB 1.129 38.853 38.000 -0.460 0.000 1.362 71 I HN 0.489 nan 8.210 nan 0.000 0.471 72 E N 2.592 122.638 120.200 -0.257 0.000 2.267 72 E HA 0.514 3.794 4.350 -1.783 0.000 0.258 72 E C 0.005 176.758 176.600 0.256 0.000 1.074 72 E CA -0.489 55.888 56.400 -0.037 0.000 0.915 72 E CB 1.785 31.563 29.700 0.129 0.000 1.186 72 E HN 0.842 nan 8.360 nan 0.000 0.439 73 G N -0.565 108.448 108.800 0.355 0.000 2.572 73 G HA2 0.401 3.291 3.960 -1.783 0.000 0.261 73 G HA3 0.401 3.291 3.960 -1.783 0.000 0.261 73 G C -0.148 174.858 174.900 0.177 0.000 1.197 73 G CA 0.226 45.522 45.100 0.327 0.000 0.870 73 G HN 0.379 nan 8.290 nan 0.000 0.548 74 A N 0.516 123.338 122.820 0.003 0.000 2.708 74 A HA 0.603 3.853 4.320 -1.783 0.000 0.293 74 A C 1.624 179.111 177.584 -0.162 0.000 1.303 74 A CA 0.813 52.759 52.037 -0.151 0.000 0.949 74 A CB -0.960 17.546 19.000 -0.823 0.000 1.121 74 A HN 2.173 nan 8.150 nan 0.000 0.542 75 G N 0.836 109.627 108.800 -0.014 0.000 2.648 75 G HA2 -0.399 2.490 3.960 -1.783 0.000 0.357 75 G HA3 -0.399 2.490 3.960 -1.783 0.000 0.357 75 G C 0.218 175.133 174.900 0.026 0.000 1.342 75 G CA 0.830 45.947 45.100 0.028 0.000 0.978 75 G HN 0.702 nan 8.290 nan 0.000 0.532 76 D N -0.146 120.292 120.400 0.064 0.000 2.367 76 D HA 0.362 3.932 4.640 -1.783 0.000 0.255 76 D C 1.318 177.729 176.300 0.185 0.000 1.300 76 D CA -0.039 54.031 54.000 0.117 0.000 0.959 76 D CB -0.203 40.644 40.800 0.079 0.000 1.064 76 D HN 0.385 nan 8.370 nan 0.000 0.509 77 Y N 2.374 122.824 120.300 0.251 0.000 2.151 77 Y HA -0.248 3.232 4.550 -1.783 0.000 0.284 77 Y C 2.039 178.117 175.900 0.297 0.000 1.166 77 Y CA 0.910 59.233 58.100 0.373 0.000 1.163 77 Y CB -0.090 38.520 38.460 0.250 0.000 0.974 77 Y HN 0.517 nan 8.280 nan 0.000 0.511 78 L N -0.700 120.714 121.223 0.318 0.000 1.956 78 L HA -0.281 2.989 4.340 -1.783 0.000 0.216 78 L C 2.639 179.612 176.870 0.172 0.000 1.073 78 L CA 1.830 56.794 54.840 0.206 0.000 0.762 78 L CB -1.180 40.960 42.059 0.135 0.000 0.889 78 L HN 0.419 nan 8.230 nan 0.000 0.433 79 G N -1.437 107.435 108.800 0.120 0.000 2.556 79 G HA2 -0.407 2.482 3.960 -1.783 0.000 0.220 79 G HA3 -0.407 2.482 3.960 -1.783 0.000 0.220 79 G C 1.430 176.374 174.900 0.073 0.000 1.156 79 G CA 1.946 47.083 45.100 0.060 0.000 0.766 79 G HN 0.555 nan 8.290 nan 0.000 0.583 80 T N -3.843 110.707 114.554 -0.007 0.000 3.056 80 T HA 0.150 3.430 4.350 -1.783 0.000 0.243 80 T C 1.908 176.518 174.700 -0.149 0.000 0.995 80 T CA 0.323 62.387 62.100 -0.061 0.000 1.091 80 T CB -0.126 68.450 68.868 -0.486 0.000 0.990 80 T HN 0.226 nan 8.240 nan 0.000 0.464 81 Y N 2.249 122.688 120.300 0.231 0.000 2.466 81 Y HA 0.512 3.992 4.550 -1.784 0.000 0.272 81 Y C 1.950 177.984 175.900 0.224 0.000 1.169 81 Y CA -0.790 57.447 58.100 0.230 0.000 1.285 81 Y CB -0.622 38.013 38.460 0.291 0.000 1.078 81 Y HN 0.413 nan 8.280 nan 0.000 0.523 82 G N 1.028 109.992 108.800 0.273 0.000 2.416 82 G HA2 -0.181 2.709 3.960 -1.783 0.000 0.301 82 G HA3 -0.181 2.709 3.960 -1.783 0.000 0.301 82 G C 0.155 175.185 174.900 0.217 0.000 0.985 82 G CA 0.403 45.629 45.100 0.210 0.000 0.934 82 G HN 0.642 nan 8.290 nan 0.000 0.513 83 A N -0.455 122.531 122.820 0.277 0.000 2.303 83 A HA 0.956 4.206 4.320 -1.783 0.000 0.320 83 A C 0.248 177.880 177.584 0.080 0.000 1.192 83 A CA 0.490 52.629 52.037 0.170 0.000 0.821 83 A CB 1.663 20.839 19.000 0.292 0.000 1.188 83 A HN 2.052 nan 8.150 nan 0.000 0.492 84 S N 1.219 116.896 115.700 -0.039 0.000 2.552 84 S HA 0.746 4.146 4.470 -1.783 0.000 0.272 84 S C -0.752 173.800 174.600 -0.079 0.000 1.150 84 S CA -0.136 58.043 58.200 -0.034 0.000 0.849 84 S CB 1.640 64.856 63.200 0.027 0.000 1.113 84 S HN 1.291 nan 8.310 nan 0.000 0.458 85 T N 0.626 115.139 114.554 -0.067 0.000 2.907 85 T HA 0.804 4.083 4.350 -1.783 0.000 0.292 85 T C -1.334 173.354 174.700 -0.021 0.000 1.043 85 T CA -0.150 61.913 62.100 -0.062 0.000 1.003 85 T CB 1.605 70.413 68.868 -0.100 0.000 1.084 85 T HN 1.588 nan 8.240 nan 0.000 0.483 86 S N 2.399 118.094 115.700 -0.008 0.000 2.614 86 S HA 0.580 3.980 4.470 -1.783 0.000 0.259 86 S C 0.602 175.210 174.600 0.014 0.000 1.118 86 S CA 0.725 58.928 58.200 0.005 0.000 1.065 86 S CB 0.196 63.400 63.200 0.007 0.000 1.121 86 S HN 1.777 nan 8.310 nan 0.000 0.458 87 G N 5.533 114.344 108.800 0.018 0.000 2.574 87 G HA2 -0.367 2.523 3.960 -1.783 0.000 0.301 87 G HA3 -0.367 2.523 3.960 -1.783 0.000 0.301 87 G C 0.218 175.142 174.900 0.040 0.000 1.166 87 G CA 1.118 46.234 45.100 0.027 0.000 0.971 87 G HN 1.156 nan 8.290 nan 0.000 0.542 88 D N 1.192 121.622 120.400 0.050 0.000 2.340 88 D HA 0.586 4.156 4.640 -1.783 0.000 0.217 88 D C 0.708 177.053 176.300 0.075 0.000 1.081 88 D CA 0.848 54.893 54.000 0.075 0.000 0.842 88 D CB 0.483 41.332 40.800 0.081 0.000 0.934 88 D HN 0.926 nan 8.370 nan 0.000 0.511 89 A N 0.744 123.592 122.820 0.048 0.000 2.343 89 A HA 0.608 3.858 4.320 -1.783 0.000 0.316 89 A C -1.321 176.274 177.584 0.017 0.000 1.104 89 A CA -0.855 51.208 52.037 0.043 0.000 0.768 89 A CB 1.325 20.341 19.000 0.027 0.000 1.213 89 A HN 0.218 nan 8.150 nan 0.000 0.456 90 L N 2.147 123.392 121.223 0.038 0.000 2.307 90 L HA 0.769 4.039 4.340 -1.783 0.000 0.284 90 L C -0.343 176.537 176.870 0.016 0.000 1.023 90 L CA 0.384 55.221 54.840 -0.006 0.000 0.810 90 L CB 1.763 43.816 42.059 -0.010 0.000 1.231 90 L HN 0.626 nan 8.230 nan 0.000 0.423 91 T N 6.404 120.939 114.554 -0.032 0.000 2.824 91 T HA 0.620 3.900 4.350 -1.783 0.000 0.282 91 T C -0.560 174.145 174.700 0.007 0.000 0.993 91 T CA -0.364 61.723 62.100 -0.021 0.000 0.967 91 T CB 1.128 69.985 68.868 -0.019 0.000 0.960 91 T HN 0.466 nan 8.240 nan 0.000 0.441 92 L N 3.329 124.578 121.223 0.043 0.000 2.377 92 L HA 0.496 3.766 4.340 -1.783 0.000 0.270 92 L C -0.059 176.894 176.870 0.139 0.000 0.991 92 L CA -0.991 53.927 54.840 0.130 0.000 0.851 92 L CB 1.458 43.648 42.059 0.218 0.000 1.218 92 L HN 0.408 nan 8.230 nan 0.000 0.420 93 K N 0.995 121.492 120.400 0.162 0.000 2.154 93 K HA 0.228 3.478 4.320 -1.783 0.000 0.264 93 K C 0.445 177.210 176.600 0.275 0.000 1.008 93 K CA -0.496 55.897 56.287 0.177 0.000 0.937 93 K CB 1.367 33.951 32.500 0.139 0.000 1.002 93 K HN 0.282 nan 8.250 nan 0.000 0.469 94 F N 1.669 121.681 119.950 0.103 0.000 2.037 94 F HA 0.036 3.494 4.527 -1.781 0.000 0.291 94 F C 0.311 176.196 175.800 0.142 0.000 1.137 94 F CA 0.710 58.787 58.000 0.128 0.000 1.178 94 F CB 0.242 39.307 39.000 0.108 0.000 0.995 94 F HN 0.122 nan 8.300 nan 0.000 0.472 95 V N 1.517 121.357 119.914 -0.123 0.000 2.435 95 V HA 0.356 3.406 4.120 -1.783 0.000 0.290 95 V C -0.120 175.947 176.094 -0.045 0.000 1.030 95 V CA -0.322 61.857 62.300 -0.202 0.000 0.881 95 V CB 0.903 32.542 31.823 -0.308 0.000 0.983 95 V HN 0.421 nan 8.190 nan 0.000 0.445 96 T N 2.047 116.582 114.554 -0.033 0.000 2.779 96 T HA 0.653 3.933 4.350 -1.783 0.000 0.280 96 T C -0.637 173.979 174.700 -0.141 0.000 0.987 96 T CA -0.774 61.308 62.100 -0.029 0.000 0.966 96 T CB 1.277 70.165 68.868 0.034 0.000 0.933 96 T HN 0.556 nan 8.240 nan 0.000 0.442 97 K N 2.694 123.024 120.400 -0.118 0.000 2.123 97 K HA 0.591 3.841 4.320 -1.783 0.000 0.259 97 K C 0.053 176.574 176.600 -0.131 0.000 0.960 97 K CA -0.780 55.406 56.287 -0.168 0.000 0.872 97 K CB 0.890 33.340 32.500 -0.083 0.000 1.079 97 K HN 0.971 nan 8.250 nan 0.000 0.440 98 H N -0.990 118.062 119.070 -0.029 0.000 2.917 98 H HA 0.085 3.571 4.556 -1.783 0.000 0.269 98 H C 0.221 175.512 175.328 -0.061 0.000 1.488 98 H CA -0.695 55.331 56.048 -0.037 0.000 1.173 98 H CB 0.823 30.566 29.762 -0.032 0.000 1.868 98 H HN 0.534 nan 8.280 nan 0.000 0.600 99 E N 0.449 120.736 120.200 0.144 0.000 2.273 99 E HA -0.167 3.113 4.350 -1.783 0.000 0.198 99 E C -0.358 176.155 176.600 -0.146 0.000 1.002 99 E CA 1.722 58.076 56.400 -0.076 0.000 0.828 99 E CB -0.107 29.520 29.700 -0.121 0.000 0.747 99 E HN 0.553 nan 8.360 nan 0.000 0.491 100 Y N -1.594 118.841 120.300 0.225 0.000 2.911 100 Y HA 0.408 3.887 4.550 -1.784 0.000 0.257 100 Y C -0.080 175.947 175.900 0.212 0.000 0.920 100 Y CA -0.504 57.667 58.100 0.118 0.000 1.134 100 Y CB 1.211 39.661 38.460 -0.017 0.000 1.200 100 Y HN 0.221 nan 8.280 nan 0.000 0.625 101 G N -0.270 108.710 108.800 0.301 0.000 2.336 101 G HA2 0.366 3.256 3.960 -1.783 0.000 0.300 101 G HA3 0.366 3.256 3.960 -1.783 0.000 0.300 101 G C -1.404 173.212 174.900 -0.473 0.000 1.375 101 G CA -0.704 44.374 45.100 -0.037 0.000 0.885 101 G HN -0.131 nan 8.290 nan 0.000 0.599 102 T N 0.737 115.086 114.554 -0.340 0.000 3.187 102 T HA 0.397 3.677 4.350 -1.783 0.000 0.328 102 T C -0.610 174.003 174.700 -0.144 0.000 0.951 102 T CA -0.564 61.367 62.100 -0.281 0.000 1.049 102 T CB 1.015 69.791 68.868 -0.153 0.000 1.015 102 T HN 0.712 nan 8.240 nan 0.000 0.461 103 N N 2.413 121.038 118.700 -0.125 0.000 2.419 103 N HA 0.468 4.138 4.740 -1.783 0.000 0.264 103 N C -0.874 174.690 175.510 0.090 0.000 1.031 103 N CA -0.262 52.829 53.050 0.068 0.000 0.951 103 N CB 0.889 39.454 38.487 0.130 0.000 1.101 103 N HN 0.267 nan 8.380 nan 0.000 0.488 104 V N 3.417 123.425 119.914 0.156 0.000 2.334 104 V HA 0.737 3.787 4.120 -1.783 0.000 0.281 104 V C 0.516 176.820 176.094 0.349 0.000 1.016 104 V CA 0.212 62.558 62.300 0.076 0.000 0.832 104 V CB 0.265 32.061 31.823 -0.044 0.000 0.999 104 V HN 1.003 nan 8.190 nan 0.000 0.439 105 G N 4.846 113.893 108.800 0.412 0.000 2.757 105 G HA2 0.060 2.950 3.960 -1.783 0.000 0.686 105 G HA3 0.060 2.950 3.960 -1.783 0.000 0.686 105 G C -0.305 174.905 174.900 0.517 0.000 1.452 105 G CA -0.116 45.329 45.100 0.576 0.000 0.922 105 G HN 1.649 nan 8.290 nan 0.000 0.588 106 S N -0.087 115.770 115.700 0.261 0.000 2.607 106 S HA 0.858 4.258 4.470 -1.783 0.000 0.273 106 S C -0.631 173.692 174.600 -0.460 0.000 1.148 106 S CA -0.539 57.347 58.200 -0.523 0.000 0.833 106 S CB 2.553 65.515 63.200 -0.397 0.000 1.130 106 S HN 1.345 nan 8.310 nan 0.000 0.470 107 R N 0.528 120.309 120.500 -1.199 0.000 2.532 107 R HA 0.698 3.968 4.340 -1.783 0.000 0.297 107 R C -2.097 173.547 176.300 -1.094 0.000 0.984 107 R CA -0.530 55.166 56.100 -0.674 0.000 0.884 107 R CB 0.967 31.097 30.300 -0.283 0.000 1.182 107 R HN 0.672 nan 8.270 nan 0.000 0.442 108 F N 3.249 122.816 119.950 -0.639 0.000 2.551 108 F HA 0.476 3.932 4.527 -1.784 0.000 0.316 108 F C -0.811 174.585 175.800 -0.674 0.000 1.089 108 F CA -0.689 56.886 58.000 -0.709 0.000 0.915 108 F CB 1.512 40.252 39.000 -0.434 0.000 1.186 108 F HN 0.353 nan 8.300 nan 0.000 0.456 109 Y N 2.161 122.463 120.300 0.003 0.000 2.457 109 Y HA 0.573 4.052 4.550 -1.785 0.000 0.333 109 Y C -0.351 175.535 175.900 -0.024 0.000 1.119 109 Y CA -1.573 56.480 58.100 -0.077 0.000 1.143 109 Y CB 0.899 39.269 38.460 -0.149 0.000 1.230 109 Y HN 0.351 nan 8.280 nan 0.000 0.469 110 L N 3.295 124.569 121.223 0.086 0.000 2.349 110 L HA 0.444 3.714 4.340 -1.783 0.000 0.275 110 L C -0.563 176.378 176.870 0.117 0.000 1.115 110 L CA -0.127 54.723 54.840 0.018 0.000 0.820 110 L CB 0.247 42.234 42.059 -0.119 0.000 1.135 110 L HN 0.656 nan 8.230 nan 0.000 0.445 111 M N 3.494 123.134 119.600 0.068 0.000 2.811 111 M HA 0.368 3.777 4.480 -1.783 0.000 0.303 111 M C -0.450 175.897 176.300 0.078 0.000 1.227 111 M CA -0.702 54.640 55.300 0.070 0.000 0.874 111 M CB 1.641 34.238 32.600 -0.005 0.000 1.681 111 M HN 0.593 nan 8.290 nan 0.000 0.500 112 N N 0.767 119.503 118.700 0.059 0.000 2.700 112 N HA 0.415 4.085 4.740 -1.783 0.000 0.242 112 N C -0.983 174.545 175.510 0.031 0.000 1.541 112 N CA 0.642 53.733 53.050 0.068 0.000 0.764 112 N CB 0.667 39.176 38.487 0.036 0.000 1.319 112 N HN 0.964 nan 8.380 nan 0.000 0.518 113 G N 1.994 110.821 108.800 0.045 0.000 2.699 113 G HA2 -0.144 2.745 3.960 -1.783 0.000 0.686 113 G HA3 -0.144 2.745 3.960 -1.783 0.000 0.686 113 G C -2.185 172.741 174.900 0.043 0.000 1.301 113 G CA -0.465 44.656 45.100 0.033 0.000 0.816 113 G HN 0.174 nan 8.290 nan 0.000 0.595 114 P HA 0.082 nan 4.420 nan 0.000 0.239 114 P C 0.206 177.547 177.300 0.068 0.000 1.184 114 P CA 1.624 64.802 63.100 0.130 0.000 0.760 114 P CB 0.137 31.863 31.700 0.043 0.000 0.884 115 D N -1.529 118.861 120.400 -0.017 0.000 2.527 115 D HA 0.177 3.747 4.640 -1.783 0.000 0.224 115 D C 0.265 176.470 176.300 -0.158 0.000 1.217 115 D CA 0.013 53.972 54.000 -0.069 0.000 0.819 115 D CB 0.719 41.490 40.800 -0.048 0.000 1.061 115 D HN 0.179 nan 8.370 nan 0.000 0.515 116 K N 0.094 120.385 120.400 -0.183 0.000 2.502 116 K HA 0.367 3.617 4.320 -1.783 0.000 0.257 116 K C -1.237 175.220 176.600 -0.238 0.000 0.938 116 K CA -0.735 55.414 56.287 -0.230 0.000 0.819 116 K CB 2.149 34.586 32.500 -0.105 0.000 1.333 116 K HN -0.241 nan 8.250 nan 0.000 0.434 117 Y N 1.071 121.357 120.300 -0.023 0.000 2.357 117 Y HA 0.084 3.565 4.550 -1.781 0.000 0.340 117 Y C 0.670 176.534 175.900 -0.059 0.000 1.260 117 Y CA -0.263 57.822 58.100 -0.026 0.000 1.425 117 Y CB 0.533 38.975 38.460 -0.029 0.000 1.326 117 Y HN 0.438 nan 8.280 nan 0.000 0.580 118 Q N 2.495 122.351 119.800 0.093 0.000 2.314 118 Q HA 0.297 3.567 4.340 -1.783 0.000 0.257 118 Q C -1.356 174.490 176.000 -0.257 0.000 0.975 118 Q CA -0.399 55.319 55.803 -0.141 0.000 0.933 118 Q CB 0.364 28.932 28.738 -0.284 0.000 1.195 118 Q HN 0.407 nan 8.270 nan 0.000 0.426 119 M N 4.456 123.871 119.600 -0.308 0.000 2.180 119 M HA 0.348 3.758 4.480 -1.783 0.000 0.358 119 M C -0.940 175.028 176.300 -0.553 0.000 1.233 119 M CA -0.056 55.093 55.300 -0.252 0.000 1.114 119 M CB -0.091 32.427 32.600 -0.138 0.000 1.594 119 M HN 0.498 nan 8.290 nan 0.000 0.467 120 F N 1.900 121.607 119.950 -0.406 0.000 2.480 120 F HA 0.429 3.888 4.527 -1.781 0.000 0.329 120 F C 0.585 176.144 175.800 -0.403 0.000 1.091 120 F CA -0.782 56.859 58.000 -0.598 0.000 0.972 120 F CB 1.201 39.557 39.000 -1.075 0.000 1.150 120 F HN 0.468 nan 8.300 nan 0.000 0.467 121 N N 3.395 122.050 118.700 -0.076 0.000 2.457 121 N HA 0.210 3.879 4.740 -1.783 0.000 0.250 121 N C 0.315 175.904 175.510 0.131 0.000 0.982 121 N CA -0.307 52.749 53.050 0.011 0.000 0.941 121 N CB 2.194 40.706 38.487 0.043 0.000 1.120 121 N HN 0.491 nan 8.380 nan 0.000 0.505 122 L N 1.780 122.996 121.223 -0.011 0.000 2.202 122 L HA 0.222 3.491 4.340 -1.783 0.000 0.205 122 L C 1.137 178.075 176.870 0.112 0.000 1.083 122 L CA 0.975 55.772 54.840 -0.070 0.000 0.790 122 L CB -0.118 41.657 42.059 -0.474 0.000 0.942 122 L HN 0.592 nan 8.230 nan 0.000 0.452 123 M N 0.080 119.755 119.600 0.126 0.000 2.248 123 M HA 0.166 3.575 4.480 -1.783 0.000 0.345 123 M C 1.228 177.635 176.300 0.179 0.000 1.243 123 M CA 1.064 56.475 55.300 0.185 0.000 1.090 123 M CB -0.121 32.568 32.600 0.148 0.000 1.683 123 M HN 0.472 nan 8.290 nan 0.000 0.450 124 G N 4.317 113.232 108.800 0.191 0.000 2.168 124 G HA2 -0.307 2.583 3.960 -1.783 0.000 0.257 124 G HA3 -0.307 2.583 3.960 -1.783 0.000 0.257 124 G C -0.012 174.969 174.900 0.134 0.000 0.997 124 G CA 0.731 45.921 45.100 0.150 0.000 0.708 124 G HN 0.806 nan 8.290 nan 0.000 0.520 125 N N -0.382 118.410 118.700 0.153 0.000 2.577 125 N HA 0.635 4.304 4.740 -1.783 0.000 0.285 125 N C -0.787 174.740 175.510 0.028 0.000 1.309 125 N CA -0.583 52.466 53.050 -0.002 0.000 0.798 125 N CB 1.366 39.784 38.487 -0.116 0.000 1.463 125 N HN 0.485 nan 8.380 nan 0.000 0.518 126 E N 0.427 120.470 120.200 -0.262 0.000 2.331 126 E HA 0.365 3.645 4.350 -1.783 0.000 0.275 126 E C -1.803 174.683 176.600 -0.191 0.000 0.895 126 E CA -0.798 55.553 56.400 -0.082 0.000 0.753 126 E CB 1.884 31.561 29.700 -0.039 0.000 1.216 126 E HN 0.232 nan 8.360 nan 0.000 0.434 127 L N 2.391 123.726 121.223 0.187 0.000 2.275 127 L HA 0.700 3.970 4.340 -1.783 0.000 0.288 127 L C -0.920 176.036 176.870 0.143 0.000 1.046 127 L CA -0.116 54.913 54.840 0.315 0.000 0.805 127 L CB 1.127 43.488 42.059 0.503 0.000 1.193 127 L HN 0.783 nan 8.230 nan 0.000 0.426 128 A N 5.003 127.934 122.820 0.183 0.000 2.355 128 A HA 0.902 4.152 4.320 -1.783 0.000 0.324 128 A C -1.133 176.596 177.584 0.240 0.000 1.117 128 A CA -0.412 51.684 52.037 0.098 0.000 0.785 128 A CB 0.889 20.042 19.000 0.255 0.000 1.254 128 A HN 0.791 nan 8.150 nan 0.000 0.453 129 F N -0.686 119.250 119.950 -0.024 0.000 2.773 129 F HA 0.681 4.135 4.527 -1.787 0.000 0.314 129 F C -1.561 174.192 175.800 -0.079 0.000 1.160 129 F CA -1.181 56.812 58.000 -0.010 0.000 0.920 129 F CB 1.009 39.989 39.000 -0.033 0.000 1.323 129 F HN 0.412 nan 8.300 nan 0.000 0.457 130 D N 1.187 121.665 120.400 0.131 0.000 2.269 130 D HA 0.616 4.185 4.640 -1.783 0.000 0.244 130 D C -1.319 175.023 176.300 0.070 0.000 0.992 130 D CA -0.549 53.421 54.000 -0.050 0.000 0.894 130 D CB 2.797 43.583 40.800 -0.024 0.000 1.248 130 D HN 0.615 nan 8.370 nan 0.000 0.468 131 V N 0.663 120.427 119.914 -0.250 0.000 2.851 131 V HA 0.233 3.283 4.120 -1.783 0.000 0.307 131 V C -1.797 174.032 176.094 -0.441 0.000 1.129 131 V CA -0.714 61.407 62.300 -0.298 0.000 0.932 131 V CB 2.395 34.037 31.823 -0.301 0.000 1.024 131 V HN 0.450 nan 8.190 nan 0.000 0.426 132 D N 5.433 125.637 120.400 -0.326 0.000 2.412 132 D HA 0.492 4.062 4.640 -1.783 0.000 0.224 132 D C 0.037 176.167 176.300 -0.283 0.000 1.093 132 D CA -0.276 53.563 54.000 -0.268 0.000 0.850 132 D CB 1.408 42.099 40.800 -0.181 0.000 1.046 132 D HN 0.489 nan 8.370 nan 0.000 0.507 133 L N 1.589 122.676 121.223 -0.227 0.000 3.267 133 L HA 0.321 3.591 4.340 -1.783 0.000 0.289 133 L C 1.393 178.200 176.870 -0.104 0.000 1.260 133 L CA -0.420 54.322 54.840 -0.163 0.000 1.034 133 L CB -0.393 41.620 42.059 -0.076 0.000 1.413 133 L HN 0.187 nan 8.230 nan 0.000 0.594 134 S N -1.233 114.397 115.700 -0.115 0.000 2.474 134 S HA -0.120 3.280 4.470 -1.783 0.000 0.235 134 S C 1.498 176.023 174.600 -0.125 0.000 0.997 134 S CA 1.184 59.315 58.200 -0.115 0.000 0.949 134 S CB -0.923 62.211 63.200 -0.109 0.000 0.766 134 S HN 0.661 nan 8.310 nan 0.000 0.517 135 T N -1.494 112.985 114.554 -0.125 0.000 3.092 135 T HA 0.355 3.635 4.350 -1.783 0.000 0.258 135 T C 0.219 174.815 174.700 -0.173 0.000 1.031 135 T CA -0.348 61.664 62.100 -0.145 0.000 0.925 135 T CB -0.075 68.732 68.868 -0.102 0.000 1.036 135 T HN 0.127 nan 8.240 nan 0.000 0.544 136 V N 3.340 123.168 119.914 -0.144 0.000 2.326 136 V HA 0.239 3.289 4.120 -1.783 0.000 0.249 136 V C 0.481 176.498 176.094 -0.130 0.000 1.114 136 V CA -0.393 61.810 62.300 -0.162 0.000 1.028 136 V CB -0.355 31.387 31.823 -0.136 0.000 1.170 136 V HN 0.454 nan 8.190 nan 0.000 0.494 137 E N 1.592 121.659 120.200 -0.221 0.000 2.849 137 E HA 0.287 3.567 4.350 -1.783 0.000 0.257 137 E C 0.263 176.718 176.600 -0.242 0.000 1.306 137 E CA -0.537 55.741 56.400 -0.203 0.000 1.058 137 E CB 0.817 30.159 29.700 -0.596 0.000 1.249 137 E HN 0.571 nan 8.360 nan 0.000 0.638 138 c N 0.052 118.396 118.600 -0.428 0.000 2.692 138 c HA 0.252 3.752 4.570 -1.783 0.000 0.409 138 c C 1.752 175.701 174.090 -0.236 0.000 1.284 138 c CA 1.007 57.094 56.329 -0.403 0.000 1.909 138 c CB -0.981 41.259 42.510 -0.450 0.000 2.713 138 c HN 0.988 nan 8.230 nan 0.000 0.649 139 G N 1.593 110.223 108.800 -0.283 0.000 2.245 139 G HA2 -0.243 2.647 3.960 -1.783 0.000 0.264 139 G HA3 -0.243 2.647 3.960 -1.783 0.000 0.264 139 G C 0.015 174.726 174.900 -0.315 0.000 0.985 139 G CA 0.506 45.455 45.100 -0.251 0.000 0.625 139 G HN 0.740 nan 8.290 nan 0.000 0.536 140 I N -0.008 120.326 120.570 -0.394 0.000 2.793 140 I HA 0.499 3.598 4.170 -1.783 0.000 0.313 140 I C -0.188 175.600 176.117 -0.548 0.000 0.998 140 I CA -1.137 59.829 61.300 -0.555 0.000 1.140 140 I CB 1.805 39.390 38.000 -0.691 0.000 1.327 140 I HN 0.036 nan 8.210 nan 0.000 0.491 141 N N 2.299 120.618 118.700 -0.634 0.000 2.519 141 N HA 0.198 3.868 4.740 -1.783 0.000 0.286 141 N C -1.260 174.095 175.510 -0.258 0.000 1.079 141 N CA -0.365 52.322 53.050 -0.606 0.000 0.878 141 N CB 1.797 39.536 38.487 -1.246 0.000 1.375 141 N HN 0.621 nan 8.380 nan 0.000 0.514 142 S N 1.670 117.351 115.700 -0.032 0.000 2.416 142 S HA 0.708 4.108 4.470 -1.783 0.000 0.287 142 S C 0.109 175.080 174.600 0.619 0.000 1.139 142 S CA -0.849 57.483 58.200 0.220 0.000 1.058 142 S CB 0.999 64.177 63.200 -0.037 0.000 0.967 142 S HN 0.589 nan 8.310 nan 0.000 0.495 143 A N 3.956 127.288 122.820 0.852 0.000 2.331 143 A HA 0.775 4.025 4.320 -1.783 0.000 0.320 143 A C -0.738 177.164 177.584 0.531 0.000 1.138 143 A CA -0.832 51.698 52.037 0.821 0.000 0.790 143 A CB 0.945 20.511 19.000 0.943 0.000 1.206 143 A HN 0.982 nan 8.150 nan 0.000 0.470 144 L N 3.787 125.215 121.223 0.342 0.000 2.372 144 L HA 0.780 4.050 4.340 -1.783 0.000 0.274 144 L C -1.430 175.484 176.870 0.074 0.000 0.988 144 L CA -0.630 54.033 54.840 -0.296 0.000 0.833 144 L CB 1.167 42.559 42.059 -1.111 0.000 1.236 144 L HN 0.848 nan 8.230 nan 0.000 0.410 145 Y N 2.106 122.312 120.300 -0.157 0.000 2.677 145 Y HA 0.673 4.156 4.550 -1.779 0.000 0.334 145 Y C -1.630 174.134 175.900 -0.228 0.000 1.154 145 Y CA -1.989 56.072 58.100 -0.064 0.000 1.070 145 Y CB 0.870 39.431 38.460 0.169 0.000 1.294 145 Y HN 0.276 nan 8.280 nan 0.000 0.475 146 F N 1.414 121.477 119.950 0.188 0.000 2.458 146 F HA 0.716 4.171 4.527 -1.787 0.000 0.330 146 F C -0.108 175.774 175.800 0.137 0.000 1.082 146 F CA -1.144 56.867 58.000 0.018 0.000 0.995 146 F CB 2.271 41.252 39.000 -0.032 0.000 1.170 146 F HN 0.544 nan 8.300 nan 0.000 0.478 147 V N -0.163 119.889 119.914 0.230 0.000 3.049 147 V HA 0.806 3.856 4.120 -1.783 0.000 0.309 147 V C -0.537 175.568 176.094 0.017 0.000 1.148 147 V CA -1.193 61.181 62.300 0.123 0.000 0.990 147 V CB 1.426 33.274 31.823 0.042 0.000 1.039 147 V HN 0.884 nan 8.190 nan 0.000 0.430 148 A N 4.695 127.519 122.820 0.008 0.000 3.135 148 A HA 0.551 3.801 4.320 -1.783 0.000 0.253 148 A C 0.517 178.108 177.584 0.011 0.000 1.638 148 A CA -0.330 51.711 52.037 0.006 0.000 1.295 148 A CB -1.014 18.005 19.000 0.032 0.000 1.106 148 A HN 0.872 nan 8.150 nan 0.000 0.648 149 M N 0.054 119.625 119.600 -0.048 0.000 2.113 149 M HA 0.142 3.551 4.480 -1.783 0.000 0.288 149 M C 0.360 176.660 176.300 -0.001 0.000 1.225 149 M CA 0.673 55.946 55.300 -0.046 0.000 1.148 149 M CB 0.318 32.763 32.600 -0.260 0.000 1.388 149 M HN 0.442 nan 8.290 nan 0.000 0.469 150 E N 0.663 120.873 120.200 0.017 0.000 2.216 150 E HA 0.063 3.343 4.350 -1.783 0.000 0.279 150 E C 0.252 176.943 176.600 0.151 0.000 0.997 150 E CA -0.240 56.180 56.400 0.032 0.000 0.817 150 E CB 1.472 31.141 29.700 -0.052 0.000 1.096 150 E HN 0.624 nan 8.360 nan 0.000 0.393 151 E N 2.412 122.673 120.200 0.103 0.000 2.108 151 E HA -0.298 2.982 4.350 -1.783 0.000 0.203 151 E C 0.944 177.557 176.600 0.021 0.000 1.022 151 E CA 2.251 58.712 56.400 0.101 0.000 0.823 151 E CB 0.179 29.886 29.700 0.013 0.000 0.744 151 E HN 0.549 nan 8.360 nan 0.000 0.456 152 D N -1.922 118.463 120.400 -0.025 0.000 2.340 152 D HA 0.058 3.628 4.640 -1.783 0.000 0.220 152 D C 1.189 177.438 176.300 -0.085 0.000 1.039 152 D CA 0.809 54.750 54.000 -0.098 0.000 0.866 152 D CB 0.270 41.031 40.800 -0.064 0.000 0.913 152 D HN 0.363 nan 8.370 nan 0.000 0.523 153 G N -0.359 108.483 108.800 0.070 0.000 2.136 153 G HA2 -0.051 2.839 3.960 -1.783 0.000 0.242 153 G HA3 -0.051 2.839 3.960 -1.783 0.000 0.242 153 G C 1.062 176.000 174.900 0.062 0.000 0.989 153 G CA 0.241 45.460 45.100 0.198 0.000 0.682 153 G HN 1.330 nan 8.290 nan 0.000 0.522 154 G N -1.228 107.570 108.800 -0.004 0.000 2.132 154 G HA2 -0.238 2.652 3.960 -1.783 0.000 0.228 154 G HA3 -0.238 2.652 3.960 -1.783 0.000 0.228 154 G C 1.104 176.040 174.900 0.059 0.000 1.000 154 G CA 1.062 46.154 45.100 -0.014 0.000 0.693 154 G HN 0.776 nan 8.290 nan 0.000 0.515 155 M N -0.296 119.312 119.600 0.013 0.000 2.132 155 M HA 0.042 3.452 4.480 -1.783 0.000 0.263 155 M C 2.747 179.034 176.300 -0.020 0.000 1.065 155 M CA 2.335 57.641 55.300 0.009 0.000 1.122 155 M CB -0.247 32.348 32.600 -0.008 0.000 1.365 155 M HN 0.616 nan 8.290 nan 0.000 0.411 156 A N -1.413 121.371 122.820 -0.059 0.000 2.021 156 A HA -0.009 3.241 4.320 -1.783 0.000 0.216 156 A C 2.147 179.638 177.584 -0.154 0.000 1.163 156 A CA 1.240 53.226 52.037 -0.085 0.000 0.676 156 A CB -0.293 18.660 19.000 -0.077 0.000 0.818 156 A HN 0.445 nan 8.150 nan 0.000 0.453 157 S N -0.988 114.559 115.700 -0.254 0.000 2.348 157 S HA 0.035 3.435 4.470 -1.783 0.000 0.219 157 S C -0.048 174.173 174.600 -0.631 0.000 1.033 157 S CA 0.647 58.535 58.200 -0.520 0.000 0.974 157 S CB -0.364 62.371 63.200 -0.775 0.000 0.868 157 S HN 0.585 nan 8.310 nan 0.000 0.459 158 Y N 1.479 121.744 120.300 -0.059 0.000 2.595 158 Y HA 0.385 3.865 4.550 -1.784 0.000 0.336 158 Y C -2.205 173.675 175.900 -0.034 0.000 0.996 158 Y CA -2.724 55.353 58.100 -0.038 0.000 1.260 158 Y CB 0.218 38.657 38.460 -0.034 0.000 1.108 158 Y HN 0.166 nan 8.280 nan 0.000 0.509 159 P HA -0.169 nan 4.420 nan 0.000 0.223 159 P C 1.735 179.060 177.300 0.040 0.000 1.151 159 P CA 1.546 64.662 63.100 0.026 0.000 0.787 159 P CB 0.309 32.010 31.700 0.002 0.000 0.788 160 S N -0.703 115.038 115.700 0.069 0.000 2.493 160 S HA -0.151 3.249 4.470 -1.783 0.000 0.243 160 S C 0.978 175.603 174.600 0.043 0.000 0.991 160 S CA 0.550 58.785 58.200 0.058 0.000 0.957 160 S CB -1.324 61.923 63.200 0.078 0.000 0.756 160 S HN 0.071 nan 8.310 nan 0.000 0.521 161 N N 1.164 119.894 118.700 0.049 0.000 2.546 161 N HA 0.260 3.930 4.740 -1.783 0.000 0.238 161 N C 0.328 175.832 175.510 -0.009 0.000 0.984 161 N CA -0.479 52.573 53.050 0.003 0.000 0.935 161 N CB 1.063 39.568 38.487 0.031 0.000 1.122 161 N HN 0.308 nan 8.380 nan 0.000 0.510 162 Q N 2.111 121.887 119.800 -0.041 0.000 2.392 162 Q HA 0.147 3.417 4.340 -1.783 0.000 0.203 162 Q C 1.271 177.268 176.000 -0.006 0.000 0.917 162 Q CA 0.368 56.157 55.803 -0.025 0.000 0.939 162 Q CB 0.399 29.116 28.738 -0.036 0.000 1.063 162 Q HN 0.770 nan 8.270 nan 0.000 0.516 163 A N 1.370 124.173 122.820 -0.029 0.000 1.898 163 A HA 0.123 3.373 4.320 -1.783 0.000 0.216 163 A C 1.377 179.062 177.584 0.169 0.000 1.181 163 A CA 1.497 53.571 52.037 0.062 0.000 0.620 163 A CB -0.848 18.104 19.000 -0.079 0.000 0.819 163 A HN 0.447 nan 8.150 nan 0.000 0.442 164 G N -1.879 106.968 108.800 0.079 0.000 2.569 164 G HA2 0.051 2.941 3.960 -1.783 0.000 0.259 164 G HA3 0.051 2.941 3.960 -1.783 0.000 0.259 164 G C 1.060 175.991 174.900 0.052 0.000 1.263 164 G CA 1.036 46.164 45.100 0.046 0.000 0.928 164 G HN 1.532 nan 8.290 nan 0.000 0.572 165 A N -0.569 122.198 122.820 -0.088 0.000 2.132 165 A HA 0.255 3.505 4.320 -1.783 0.000 0.213 165 A C 2.269 179.765 177.584 -0.146 0.000 1.154 165 A CA 1.459 53.339 52.037 -0.261 0.000 0.753 165 A CB -0.205 18.202 19.000 -0.988 0.000 0.826 165 A HN 0.682 nan 8.150 nan 0.000 0.469 166 R N -1.557 118.904 120.500 -0.064 0.000 2.170 166 R HA -0.169 3.101 4.340 -1.783 0.000 0.242 166 R C 0.395 176.665 176.300 -0.051 0.000 1.145 166 R CA 1.489 57.589 56.100 -0.001 0.000 0.984 166 R CB -0.375 29.886 30.300 -0.065 0.000 0.869 166 R HN 0.636 nan 8.270 nan 0.000 0.455 167 Y N -0.549 119.833 120.300 0.137 0.000 2.584 167 Y HA 0.273 3.753 4.550 -1.784 0.000 0.254 167 Y C 1.189 177.182 175.900 0.155 0.000 1.177 167 Y CA 0.096 58.278 58.100 0.136 0.000 1.216 167 Y CB 1.043 39.533 38.460 0.051 0.000 1.172 167 Y HN 0.231 nan 8.280 nan 0.000 0.529 168 G N 1.385 110.369 108.800 0.306 0.000 2.198 168 G HA2 -0.314 2.576 3.960 -1.783 0.000 0.257 168 G HA3 -0.314 2.576 3.960 -1.783 0.000 0.257 168 G C 0.368 175.560 174.900 0.486 0.000 1.042 168 G CA 0.461 45.831 45.100 0.450 0.000 0.791 168 G HN 0.461 nan 8.290 nan 0.000 0.502 169 T N -3.183 111.593 114.554 0.369 0.000 2.849 169 T HA 0.652 3.932 4.350 -1.783 0.000 0.284 169 T C 1.589 176.467 174.700 0.298 0.000 1.004 169 T CA 0.913 63.184 62.100 0.283 0.000 1.021 169 T CB 1.821 70.788 68.868 0.166 0.000 1.013 169 T HN 2.099 nan 8.240 nan 0.000 0.527 170 G N -0.094 108.845 108.800 0.232 0.000 2.179 170 G HA2 -0.241 2.649 3.960 -1.783 0.000 0.220 170 G HA3 -0.241 2.649 3.960 -1.783 0.000 0.220 170 G C -0.087 174.949 174.900 0.228 0.000 0.990 170 G CA -0.006 45.200 45.100 0.176 0.000 0.646 170 G HN 1.164 nan 8.290 nan 0.000 0.517 171 Y N 1.604 121.944 120.300 0.067 0.000 2.757 171 Y HA 0.265 3.744 4.550 -1.785 0.000 0.344 171 Y C 0.998 176.964 175.900 0.110 0.000 1.263 171 Y CA 0.611 58.714 58.100 0.005 0.000 1.493 171 Y CB 0.393 38.920 38.460 0.110 0.000 1.342 171 Y HN 1.040 nan 8.280 nan 0.000 0.627 172 c N 4.667 122.805 118.600 -0.771 0.000 3.181 172 c HA 0.704 4.204 4.570 -1.783 0.000 0.362 172 c C -1.581 172.034 174.090 -0.793 0.000 1.125 172 c CA -0.656 55.317 56.329 -0.593 0.000 1.265 172 c CB 0.798 43.109 42.510 -0.330 0.000 1.632 172 c HN 0.972 nan 8.230 nan 0.000 0.525 173 D N 1.639 121.731 120.400 -0.514 0.000 2.752 173 D HA 0.641 4.211 4.640 -1.783 0.000 0.313 173 D C 0.429 176.606 176.300 -0.205 0.000 1.225 173 D CA -0.109 53.719 54.000 -0.286 0.000 0.976 173 D CB 1.288 41.994 40.800 -0.156 0.000 1.443 173 D HN 1.016 nan 8.370 nan 0.000 0.515 174 A N -0.747 121.967 122.820 -0.176 0.000 2.235 174 A HA -0.032 3.218 4.320 -1.783 0.000 0.208 174 A C 1.401 178.821 177.584 -0.273 0.000 1.172 174 A CA 0.610 52.525 52.037 -0.204 0.000 0.786 174 A CB -0.474 18.409 19.000 -0.195 0.000 0.804 174 A HN 0.354 nan 8.150 nan 0.000 0.479 175 Q N -1.589 118.054 119.800 -0.261 0.000 2.269 175 Q HA 0.076 3.345 4.340 -1.783 0.000 0.201 175 Q C 0.173 176.093 176.000 -0.133 0.000 0.946 175 Q CA 0.661 56.321 55.803 -0.239 0.000 0.877 175 Q CB -0.446 28.154 28.738 -0.230 0.000 0.963 175 Q HN 0.638 nan 8.270 nan 0.000 0.472 176 c N 0.762 119.290 118.600 -0.119 0.000 2.485 176 c HA -0.085 3.415 4.570 -1.783 0.000 0.285 176 c C 0.631 174.723 174.090 0.002 0.000 0.796 176 c CA -0.510 55.752 56.329 -0.113 0.000 2.852 176 c CB -1.630 40.812 42.510 -0.114 0.000 1.629 176 c HN 0.478 nan 8.230 nan 0.000 0.379 177 A N 4.469 127.279 122.820 -0.017 0.000 3.037 177 A HA 0.311 3.561 4.320 -1.783 0.000 0.272 177 A C 1.373 178.897 177.584 -0.101 0.000 1.723 177 A CA -0.032 52.014 52.037 0.014 0.000 1.413 177 A CB -0.089 19.014 19.000 0.171 0.000 1.112 177 A HN 0.859 nan 8.150 nan 0.000 0.606 178 R N 0.751 121.137 120.500 -0.190 0.000 2.293 178 R HA -0.121 3.149 4.340 -1.783 0.000 0.219 178 R C 0.987 177.124 176.300 -0.271 0.000 1.091 178 R CA 1.316 57.305 56.100 -0.184 0.000 1.004 178 R CB 0.079 30.290 30.300 -0.147 0.000 0.865 178 R HN 0.860 nan 8.270 nan 0.000 0.469 179 D N -0.072 120.012 120.400 -0.527 0.000 2.349 179 D HA -0.087 3.483 4.640 -1.783 0.000 0.224 179 D C 0.351 176.750 176.300 0.166 0.000 1.029 179 D CA 0.257 54.062 54.000 -0.326 0.000 0.879 179 D CB 0.152 40.610 40.800 -0.571 0.000 0.906 179 D HN 0.049 nan 8.370 nan 0.000 0.528 180 L N 1.223 122.527 121.223 0.135 0.000 2.380 180 L HA 0.110 3.380 4.340 -1.783 0.000 0.273 180 L C 1.621 178.634 176.870 0.238 0.000 1.138 180 L CA 0.100 55.043 54.840 0.172 0.000 0.832 180 L CB 1.378 43.535 42.059 0.164 0.000 1.124 180 L HN -0.107 nan 8.230 nan 0.000 0.454 181 K N 2.704 123.134 120.400 0.050 0.000 2.116 181 K HA 0.051 3.301 4.320 -1.783 0.000 0.203 181 K C -0.042 176.573 176.600 0.025 0.000 1.052 181 K CA 1.099 57.305 56.287 -0.134 0.000 0.952 181 K CB 0.191 32.373 32.500 -0.530 0.000 0.729 181 K HN 0.267 nan 8.250 nan 0.000 0.446 182 F N -0.068 119.913 119.950 0.051 0.000 2.522 182 F HA 0.421 3.877 4.527 -1.784 0.000 0.324 182 F C -0.462 175.375 175.800 0.061 0.000 1.077 182 F CA -1.156 56.881 58.000 0.063 0.000 0.944 182 F CB 2.013 41.028 39.000 0.024 0.000 1.175 182 F HN -0.417 nan 8.300 nan 0.000 0.468 183 V N 1.409 121.417 119.914 0.157 0.000 2.737 183 V HA 0.473 3.523 4.120 -1.783 0.000 0.298 183 V C 0.018 176.041 176.094 -0.119 0.000 1.163 183 V CA -0.807 61.540 62.300 0.079 0.000 0.925 183 V CB 1.482 33.349 31.823 0.073 0.000 1.037 183 V HN 0.988 nan 8.190 nan 0.000 0.433 184 G N 3.535 112.222 108.800 -0.188 0.000 2.323 184 G HA2 0.081 2.971 3.960 -1.783 0.000 0.292 184 G HA3 0.081 2.971 3.960 -1.783 0.000 0.292 184 G C 1.337 175.718 174.900 -0.865 0.000 1.040 184 G CA 1.174 45.635 45.100 -1.065 0.000 0.942 184 G HN 2.517 nan 8.290 nan 0.000 0.506 185 G N -1.650 106.972 108.800 -0.296 0.000 2.220 185 G HA2 -0.290 2.600 3.960 -1.783 0.000 0.269 185 G HA3 -0.290 2.600 3.960 -1.783 0.000 0.269 185 G C 0.345 175.310 174.900 0.109 0.000 0.977 185 G CA 1.459 46.555 45.100 -0.007 0.000 0.634 185 G HN 1.198 nan 8.290 nan 0.000 0.539 186 K N 0.462 120.855 120.400 -0.012 0.000 2.324 186 K HA 0.751 4.001 4.320 -1.783 0.000 0.253 186 K C 0.492 176.941 176.600 -0.252 0.000 0.932 186 K CA 0.009 56.250 56.287 -0.077 0.000 0.799 186 K CB 1.949 34.306 32.500 -0.238 0.000 1.154 186 K HN 0.645 nan 8.250 nan 0.000 0.425 187 A N 2.062 124.525 122.820 -0.596 0.000 2.561 187 A HA 0.012 3.262 4.320 -1.783 0.000 0.234 187 A C -0.129 177.136 177.584 -0.533 0.000 1.055 187 A CA 0.152 51.571 52.037 -1.029 0.000 0.756 187 A CB -0.029 18.394 19.000 -0.963 0.000 0.986 187 A HN 0.776 nan 8.150 nan 0.000 0.505 188 N N 1.392 119.802 118.700 -0.484 0.000 2.380 188 N HA 0.163 3.833 4.740 -1.783 0.000 0.255 188 N C 0.901 176.210 175.510 -0.334 0.000 1.158 188 N CA -0.128 52.886 53.050 -0.061 0.000 0.878 188 N CB 0.195 38.928 38.487 0.410 0.000 1.138 188 N HN 0.708 nan 8.380 nan 0.000 0.509 189 I N 0.363 120.147 120.570 -1.309 0.000 2.202 189 I HA -0.131 2.969 4.170 -1.783 0.000 0.242 189 I C -0.281 175.519 176.117 -0.527 0.000 1.091 189 I CA 0.830 61.150 61.300 -1.633 0.000 1.368 189 I CB 0.254 37.329 38.000 -1.542 0.000 1.058 189 I HN 0.081 nan 8.210 nan 0.000 0.410 190 E N 1.640 121.636 120.200 -0.340 0.000 2.415 190 E HA 0.259 3.539 4.350 -1.783 0.000 0.260 190 E C 0.828 177.380 176.600 -0.080 0.000 1.016 190 E CA 0.700 56.997 56.400 -0.171 0.000 0.924 190 E CB -0.223 29.384 29.700 -0.154 0.000 0.961 190 E HN 0.505 nan 8.360 nan 0.000 0.459 191 G N 2.993 111.777 108.800 -0.026 0.000 2.203 191 G HA2 -0.311 2.579 3.960 -1.783 0.000 0.263 191 G HA3 -0.311 2.579 3.960 -1.783 0.000 0.263 191 G C -0.311 174.633 174.900 0.073 0.000 1.012 191 G CA -0.024 45.079 45.100 0.005 0.000 0.749 191 G HN 0.683 nan 8.290 nan 0.000 0.512 192 W N 1.081 122.361 121.300 -0.032 0.000 2.505 192 W HA 0.459 4.050 4.660 -1.783 0.000 0.332 192 W C -0.233 176.361 176.519 0.126 0.000 1.434 192 W CA 0.067 57.475 57.345 0.105 0.000 1.320 192 W CB 0.413 30.079 29.460 0.344 0.000 1.363 192 W HN -0.010 nan 8.180 nan 0.000 0.565 193 K N 4.853 125.046 120.400 -0.346 0.000 2.263 193 K HA 0.141 3.391 4.320 -1.783 0.000 0.282 193 K C 0.222 176.601 176.600 -0.367 0.000 1.089 193 K CA 0.010 56.142 56.287 -0.258 0.000 0.907 193 K CB 0.649 33.021 32.500 -0.214 0.000 1.148 193 K HN 0.276 nan 8.250 nan 0.000 0.470 194 S N 0.584 116.237 115.700 -0.078 0.000 2.592 194 S HA -0.003 3.397 4.470 -1.783 0.000 0.256 194 S C 0.348 174.907 174.600 -0.068 0.000 1.369 194 S CA -0.573 57.636 58.200 0.015 0.000 0.984 194 S CB 0.590 63.852 63.200 0.103 0.000 0.919 194 S HN 0.540 nan 8.310 nan 0.000 0.576 195 S N -0.066 115.606 115.700 -0.047 0.000 2.489 195 S HA 0.308 3.708 4.470 -1.783 0.000 0.291 195 S C 1.278 175.822 174.600 -0.093 0.000 1.151 195 S CA -0.237 57.903 58.200 -0.100 0.000 1.082 195 S CB 1.056 64.171 63.200 -0.142 0.000 1.019 195 S HN 0.835 nan 8.310 nan 0.000 0.492 196 T N 1.596 116.091 114.554 -0.098 0.000 3.098 196 T HA -0.020 3.259 4.350 -1.783 0.000 0.266 196 T C 1.199 175.849 174.700 -0.083 0.000 1.145 196 T CA 1.602 63.657 62.100 -0.074 0.000 1.092 196 T CB -0.367 68.463 68.868 -0.062 0.000 0.908 196 T HN 0.681 nan 8.240 nan 0.000 0.526 197 S N -1.553 114.055 115.700 -0.154 0.000 2.769 197 S HA 0.232 3.632 4.470 -1.783 0.000 0.258 197 S C 0.217 174.613 174.600 -0.341 0.000 1.080 197 S CA -0.422 57.675 58.200 -0.171 0.000 0.943 197 S CB 0.093 63.230 63.200 -0.105 0.000 0.893 197 S HN 0.402 nan 8.310 nan 0.000 0.490 198 D N 3.616 123.750 120.400 -0.444 0.000 2.359 198 D HA 0.352 3.922 4.640 -1.783 0.000 0.230 198 D C -1.911 174.331 176.300 -0.097 0.000 1.118 198 D CA -2.023 51.781 54.000 -0.325 0.000 0.844 198 D CB 1.909 42.528 40.800 -0.301 0.000 1.059 198 D HN 0.024 nan 8.370 nan 0.000 0.493 199 P HA -0.109 nan 4.420 nan 0.000 0.225 199 P C 0.416 177.719 177.300 0.006 0.000 1.141 199 P CA 0.962 64.056 63.100 -0.010 0.000 0.774 199 P CB 0.472 32.176 31.700 0.006 0.000 0.760 200 N N -2.277 116.447 118.700 0.040 0.000 2.036 200 N HA 0.154 3.824 4.740 -1.783 0.000 0.228 200 N C -0.194 175.450 175.510 0.223 0.000 1.368 200 N CA -0.087 53.026 53.050 0.105 0.000 0.846 200 N CB 1.305 39.854 38.487 0.103 0.000 1.145 200 N HN 0.001 nan 8.380 nan 0.000 0.502 201 A N 0.442 123.352 122.820 0.149 0.000 2.303 201 A HA 0.820 4.070 4.320 -1.783 0.000 0.317 201 A C 0.382 178.068 177.584 0.170 0.000 1.149 201 A CA -0.240 51.893 52.037 0.159 0.000 0.822 201 A CB 1.164 20.195 19.000 0.052 0.000 1.131 201 A HN 0.123 nan 8.150 nan 0.000 0.493 202 G N -0.946 107.926 108.800 0.119 0.000 2.687 202 G HA2 0.563 3.453 3.960 -1.783 0.000 0.291 202 G HA3 0.563 3.453 3.960 -1.783 0.000 0.291 202 G C -1.793 172.415 174.900 -1.154 0.000 1.420 202 G CA -0.437 44.331 45.100 -0.553 0.000 0.796 202 G HN 0.995 nan 8.290 nan 0.000 0.485 203 V N 0.620 119.757 119.914 -1.295 0.000 2.443 203 V HA 0.676 3.726 4.120 -1.783 0.000 0.293 203 V C 0.940 176.574 176.094 -0.767 0.000 1.021 203 V CA -0.112 61.656 62.300 -0.886 0.000 0.848 203 V CB 1.084 32.696 31.823 -0.352 0.000 0.998 203 V HN 1.101 nan 8.190 nan 0.000 0.424 204 G N 5.154 113.701 108.800 -0.422 0.000 2.616 204 G HA2 0.446 3.336 3.960 -1.783 0.000 0.268 204 G HA3 0.446 3.336 3.960 -1.783 0.000 0.268 204 G C -1.382 173.485 174.900 -0.056 0.000 1.213 204 G CA -0.903 44.260 45.100 0.106 0.000 0.926 204 G HN 0.555 nan 8.290 nan 0.000 0.523 205 P HA 0.046 nan 4.420 nan 0.000 0.235 205 P C -0.401 176.707 177.300 -0.319 0.000 1.177 205 P CA 0.575 63.509 63.100 -0.277 0.000 0.785 205 P CB 0.259 31.695 31.700 -0.441 0.000 0.885 206 Y N 0.293 120.583 120.300 -0.015 0.000 2.330 206 Y HA 0.592 4.071 4.550 -1.784 0.000 0.336 206 Y C 1.227 177.097 175.900 -0.049 0.000 1.036 206 Y CA -0.976 57.103 58.100 -0.035 0.000 1.125 206 Y CB 1.644 40.079 38.460 -0.042 0.000 1.194 206 Y HN -0.157 nan 8.280 nan 0.000 0.469 207 G N 1.038 109.889 108.800 0.085 0.000 2.470 207 G HA2 0.351 3.241 3.960 -1.783 0.000 0.320 207 G HA3 0.351 3.241 3.960 -1.783 0.000 0.320 207 G C -1.064 173.738 174.900 -0.163 0.000 1.245 207 G CA -0.713 44.365 45.100 -0.036 0.000 0.935 207 G HN 0.519 nan 8.290 nan 0.000 0.476 208 S N 0.658 116.244 115.700 -0.191 0.000 2.416 208 S HA 0.300 3.700 4.470 -1.783 0.000 0.302 208 S C -0.071 174.249 174.600 -0.465 0.000 1.120 208 S CA -0.314 57.656 58.200 -0.383 0.000 1.067 208 S CB -0.329 62.765 63.200 -0.177 0.000 1.057 208 S HN 0.607 nan 8.310 nan 0.000 0.518 209 c N 4.196 122.376 118.600 -0.701 0.000 2.345 209 c HA 0.852 4.352 4.570 -1.783 0.000 0.323 209 c C 0.419 174.090 174.090 -0.699 0.000 1.276 209 c CA -1.146 54.749 56.329 -0.722 0.000 1.543 209 c CB -0.932 40.959 42.510 -1.030 0.000 2.211 209 c HN 1.009 nan 8.230 nan 0.000 0.493 210 c N 1.320 119.717 118.600 -0.340 0.000 3.312 210 c HA 0.887 4.387 4.570 -1.783 0.000 0.332 210 c C 0.195 174.263 174.090 -0.036 0.000 1.340 210 c CA -0.784 55.476 56.329 -0.116 0.000 1.265 210 c CB 0.343 42.806 42.510 -0.079 0.000 1.563 210 c HN 1.340 nan 8.230 nan 0.000 0.471 211 A N 0.706 123.549 122.820 0.038 0.000 2.536 211 A HA 0.486 3.736 4.320 -1.783 0.000 0.234 211 A C 0.206 177.848 177.584 0.098 0.000 1.076 211 A CA 0.965 53.045 52.037 0.072 0.000 0.769 211 A CB 0.059 19.102 19.000 0.072 0.000 1.020 211 A HN 1.364 nan 8.150 nan 0.000 0.508 212 E N 0.348 120.655 120.200 0.178 0.000 2.406 212 E HA 0.409 3.689 4.350 -1.783 0.000 0.297 212 E C -2.192 174.610 176.600 0.336 0.000 0.917 212 E CA -0.532 56.028 56.400 0.265 0.000 0.795 212 E CB 0.922 30.764 29.700 0.238 0.000 1.285 212 E HN 0.409 nan 8.360 nan 0.000 0.400 213 I N 4.234 125.038 120.570 0.391 0.000 2.412 213 I HA 0.160 3.260 4.170 -1.783 0.000 0.279 213 I C -0.815 175.605 176.117 0.506 0.000 1.063 213 I CA -0.466 61.084 61.300 0.417 0.000 1.193 213 I CB 1.022 39.308 38.000 0.476 0.000 1.370 213 I HN 0.346 nan 8.210 nan 0.000 0.479 214 D N 6.270 126.919 120.400 0.415 0.000 2.357 214 D HA 0.012 3.582 4.640 -1.783 0.000 0.265 214 D C 1.518 178.190 176.300 0.619 0.000 1.334 214 D CA 0.107 54.387 54.000 0.466 0.000 0.984 214 D CB 0.896 41.899 40.800 0.339 0.000 1.077 214 D HN 0.209 nan 8.370 nan 0.000 0.514 215 V N 1.325 121.599 119.914 0.599 0.000 2.515 215 V HA -0.103 2.946 4.120 -1.783 0.000 0.250 215 V C 0.821 177.242 176.094 0.545 0.000 1.058 215 V CA 0.665 63.263 62.300 0.496 0.000 1.064 215 V CB -0.147 31.851 31.823 0.292 0.000 0.675 215 V HN 0.632 nan 8.190 nan 0.000 0.461 216 W N 1.323 122.836 121.300 0.355 0.000 2.916 216 W HA 0.355 3.949 4.660 -1.778 0.000 0.317 216 W C -1.494 175.304 176.519 0.465 0.000 1.047 216 W CA -0.617 56.976 57.345 0.414 0.000 1.234 216 W CB 1.336 31.089 29.460 0.488 0.000 1.143 216 W HN 0.116 nan 8.180 nan 0.000 0.372 217 E N 3.904 124.194 120.200 0.150 0.000 2.133 217 E HA 0.460 3.740 4.350 -1.783 0.000 0.274 217 E C -0.154 176.334 176.600 -0.187 0.000 0.930 217 E CA -0.135 56.348 56.400 0.138 0.000 0.770 217 E CB 2.243 32.131 29.700 0.313 0.000 1.104 217 E HN 0.390 nan 8.360 nan 0.000 0.403 218 S N 2.509 118.113 115.700 -0.161 0.000 2.656 218 S HA 0.686 4.086 4.470 -1.783 0.000 0.273 218 S C -0.739 173.825 174.600 -0.059 0.000 1.168 218 S CA -1.011 57.074 58.200 -0.192 0.000 0.817 218 S CB 1.666 64.694 63.200 -0.287 0.000 1.146 218 S HN 0.565 nan 8.310 nan 0.000 0.475 219 N N -0.822 117.907 118.700 0.049 0.000 3.344 219 N HA 0.639 4.309 4.740 -1.783 0.000 0.296 219 N C -0.164 175.508 175.510 0.270 0.000 1.571 219 N CA -0.575 52.529 53.050 0.091 0.000 0.844 219 N CB 0.293 38.760 38.487 -0.033 0.000 1.718 219 N HN 0.916 nan 8.380 nan 0.000 0.589 220 A N -1.442 121.486 122.820 0.179 0.000 2.265 220 A HA 0.178 3.428 4.320 -1.783 0.000 0.213 220 A C -0.251 177.232 177.584 -0.168 0.000 1.255 220 A CA 0.569 52.590 52.037 -0.028 0.000 0.862 220 A CB -1.161 17.725 19.000 -0.191 0.000 0.852 220 A HN 0.597 nan 8.150 nan 0.000 0.484 221 Y N -2.055 118.311 120.300 0.110 0.000 2.425 221 Y HA 0.545 4.023 4.550 -1.786 0.000 0.261 221 Y C 0.753 176.754 175.900 0.168 0.000 1.084 221 Y CA 0.132 58.275 58.100 0.072 0.000 1.248 221 Y CB 0.697 39.120 38.460 -0.062 0.000 1.270 221 Y HN 0.332 nan 8.280 nan 0.000 0.524 222 A N 0.228 123.275 122.820 0.378 0.000 2.590 222 A HA 0.605 3.855 4.320 -1.783 0.000 0.294 222 A C -1.597 175.909 177.584 -0.130 0.000 1.046 222 A CA -0.658 51.406 52.037 0.044 0.000 0.684 222 A CB 0.309 19.222 19.000 -0.145 0.000 1.279 222 A HN 0.198 nan 8.150 nan 0.000 0.415 223 F N -0.867 118.786 119.950 -0.495 0.000 2.675 223 F HA 0.995 4.458 4.527 -1.774 0.000 0.324 223 F C -0.164 175.491 175.800 -0.241 0.000 1.106 223 F CA -0.851 56.810 58.000 -0.565 0.000 0.970 223 F CB 1.608 39.903 39.000 -1.174 0.000 1.385 223 F HN 1.396 nan 8.300 nan 0.000 0.489 224 A N 1.285 124.106 122.820 0.002 0.000 2.459 224 A HA 0.623 3.873 4.320 -1.783 0.000 0.296 224 A C -2.220 175.627 177.584 0.438 0.000 1.039 224 A CA -0.469 51.670 52.037 0.171 0.000 0.698 224 A CB 0.960 20.070 19.000 0.182 0.000 1.261 224 A HN 0.996 nan 8.150 nan 0.000 0.405 225 F N 2.498 122.634 119.950 0.311 0.000 2.411 225 F HA 0.631 4.102 4.527 -1.759 0.000 0.352 225 F C -0.357 175.562 175.800 0.199 0.000 1.123 225 F CA -0.187 57.998 58.000 0.309 0.000 1.044 225 F CB 1.474 40.674 39.000 0.334 0.000 1.135 225 F HN 0.466 nan 8.300 nan 0.000 0.461 226 T N 6.713 121.388 114.554 0.201 0.000 3.424 226 T HA 0.174 3.454 4.350 -1.783 0.000 0.293 226 T C -2.920 171.632 174.700 -0.247 0.000 0.788 226 T CA -0.768 61.279 62.100 -0.088 0.000 1.337 226 T CB 0.970 69.825 68.868 -0.023 0.000 0.948 226 T HN 0.330 nan 8.240 nan 0.000 0.534 227 P HA 0.307 nan 4.420 nan 0.000 0.275 227 P C -0.852 176.306 177.300 -0.237 0.000 1.228 227 P CA -0.287 62.745 63.100 -0.114 0.000 0.786 227 P CB 0.799 32.485 31.700 -0.023 0.000 0.927 228 H N 0.355 119.505 119.070 0.134 0.000 2.572 228 H HA 0.684 4.170 4.556 -1.783 0.000 0.359 228 H C -0.386 174.981 175.328 0.065 0.000 1.134 228 H CA -0.846 55.272 56.048 0.117 0.000 1.187 228 H CB 2.290 32.094 29.762 0.071 0.000 1.597 228 H HN 0.535 nan 8.280 nan 0.000 0.524 229 A N 1.361 124.257 122.820 0.126 0.000 2.435 229 A HA 0.713 3.963 4.320 -1.783 0.000 0.296 229 A C -0.608 176.988 177.584 0.020 0.000 1.147 229 A CA -0.489 51.566 52.037 0.030 0.000 0.775 229 A CB 1.096 20.050 19.000 -0.077 0.000 1.340 229 A HN 0.769 nan 8.150 nan 0.000 0.427 230 c N -0.768 117.841 118.600 0.014 0.000 2.848 230 c HA 0.653 4.152 4.570 -1.783 0.000 0.317 230 c C 1.903 175.972 174.090 -0.035 0.000 1.260 230 c CA 0.294 56.633 56.329 0.017 0.000 1.656 230 c CB 1.356 43.934 42.510 0.112 0.000 2.174 230 c HN 1.013 nan 8.230 nan 0.000 0.479 231 T N -2.465 112.052 114.554 -0.062 0.000 3.118 231 T HA 0.031 3.311 4.350 -1.783 0.000 0.260 231 T C 0.446 175.079 174.700 -0.111 0.000 1.139 231 T CA 0.898 62.947 62.100 -0.084 0.000 1.085 231 T CB -0.430 68.389 68.868 -0.083 0.000 0.934 231 T HN 0.712 nan 8.240 nan 0.000 0.518 232 T N 2.618 117.079 114.554 -0.155 0.000 3.008 232 T HA 0.344 3.624 4.350 -1.783 0.000 0.328 232 T C 0.258 174.947 174.700 -0.019 0.000 1.020 232 T CA -0.802 61.200 62.100 -0.164 0.000 1.043 232 T CB 1.144 69.793 68.868 -0.365 0.000 1.010 232 T HN 0.171 nan 8.240 nan 0.000 0.466 233 N N 1.935 120.649 118.700 0.023 0.000 2.412 233 N HA -0.009 3.661 4.740 -1.783 0.000 0.184 233 N C 0.580 176.146 175.510 0.093 0.000 1.101 233 N CA 0.297 53.387 53.050 0.066 0.000 0.881 233 N CB 0.703 39.210 38.487 0.033 0.000 0.969 233 N HN 0.680 nan 8.380 nan 0.000 0.459 234 E N 0.403 120.668 120.200 0.109 0.000 2.280 234 E HA 0.016 3.296 4.350 -1.783 0.000 0.264 234 E C -0.262 176.474 176.600 0.228 0.000 1.064 234 E CA -0.919 55.562 56.400 0.136 0.000 0.900 234 E CB 0.673 30.437 29.700 0.107 0.000 1.123 234 E HN 0.088 nan 8.360 nan 0.000 0.418 235 Y N 3.007 123.354 120.300 0.079 0.000 2.954 235 Y HA -0.193 3.288 4.550 -1.782 0.000 0.351 235 Y C 0.148 176.142 175.900 0.157 0.000 1.282 235 Y CA 1.057 59.196 58.100 0.065 0.000 1.614 235 Y CB -0.009 38.493 38.460 0.070 0.000 1.183 235 Y HN 0.476 nan 8.280 nan 0.000 0.566 236 H N 3.380 122.307 119.070 -0.239 0.000 2.980 236 H HA 0.611 4.096 4.556 -1.786 0.000 0.367 236 H C -1.797 173.374 175.328 -0.262 0.000 1.206 236 H CA -1.210 54.771 56.048 -0.111 0.000 1.126 236 H CB 0.735 30.473 29.762 -0.040 0.000 1.838 236 H HN 0.367 nan 8.280 nan 0.000 0.552 237 V N 2.209 122.117 119.914 -0.010 0.000 2.370 237 V HA 0.208 3.258 4.120 -1.783 0.000 0.283 237 V C 0.945 177.075 176.094 0.058 0.000 1.023 237 V CA -0.624 61.641 62.300 -0.058 0.000 0.857 237 V CB 0.563 32.375 31.823 -0.018 0.000 0.985 237 V HN 0.990 nan 8.190 nan 0.000 0.443 238 c N 3.203 121.819 118.600 0.027 0.000 2.365 238 c HA 0.922 4.421 4.570 -1.783 0.000 0.349 238 c C -0.118 174.034 174.090 0.103 0.000 1.191 238 c CA -0.715 55.660 56.329 0.076 0.000 2.114 238 c CB 0.907 43.440 42.510 0.038 0.000 2.367 238 c HN 0.967 nan 8.230 nan 0.000 0.530 239 E N 1.634 121.882 120.200 0.080 0.000 2.216 239 E HA 0.487 3.767 4.350 -1.783 0.000 0.260 239 E C 0.767 177.346 176.600 -0.036 0.000 0.880 239 E CA 0.631 57.048 56.400 0.028 0.000 0.765 239 E CB 1.165 30.905 29.700 0.067 0.000 1.174 239 E HN 1.545 nan 8.360 nan 0.000 0.417 240 T N 1.073 115.580 114.554 -0.079 0.000 13.621 240 T HA -0.453 2.827 4.350 -1.783 0.000 0.419 240 T C 1.621 176.296 174.700 -0.042 0.000 1.441 240 T CA 2.869 64.922 62.100 -0.077 0.000 2.349 240 T CB -2.651 66.155 68.868 -0.103 0.000 2.788 240 T HN 0.960 nan 8.240 nan 0.000 0.506 241 T N 0.339 114.874 114.554 -0.032 0.000 3.035 241 T HA 0.120 3.400 4.350 -1.783 0.000 0.268 241 T C 1.191 175.887 174.700 -0.006 0.000 1.109 241 T CA 1.245 63.335 62.100 -0.017 0.000 1.119 241 T CB -0.427 68.432 68.868 -0.014 0.000 0.900 241 T HN 0.731 nan 8.240 nan 0.000 0.503 242 N N 0.722 119.421 118.700 -0.002 0.000 2.380 242 N HA 0.251 3.921 4.740 -1.783 0.000 0.255 242 N C -0.836 174.682 175.510 0.013 0.000 1.158 242 N CA -0.198 52.858 53.050 0.011 0.000 0.878 242 N CB 0.228 38.726 38.487 0.020 0.000 1.138 242 N HN 0.396 nan 8.380 nan 0.000 0.509 243 c N -0.347 118.251 118.600 -0.003 0.000 2.435 243 c HA 0.791 4.291 4.570 -1.783 0.000 0.333 243 c C 1.303 175.374 174.090 -0.032 0.000 1.202 243 c CA -0.655 55.665 56.329 -0.014 0.000 1.830 243 c CB 1.250 43.746 42.510 -0.024 0.000 2.326 243 c HN 0.409 nan 8.230 nan 0.000 0.507 244 G N 0.401 109.169 108.800 -0.054 0.000 2.857 244 G HA2 0.733 3.623 3.960 -1.783 0.000 0.217 244 G HA3 0.733 3.623 3.960 -1.783 0.000 0.217 244 G C 0.073 174.873 174.900 -0.166 0.000 1.357 244 G CA 0.145 45.180 45.100 -0.107 0.000 1.033 244 G HN 1.749 nan 8.290 nan 0.000 0.571 245 G N -2.204 106.433 108.800 -0.271 0.000 2.801 245 G HA2 0.073 2.963 3.960 -1.783 0.000 0.686 245 G HA3 0.073 2.963 3.960 -1.783 0.000 0.686 245 G C 1.086 175.763 174.900 -0.372 0.000 1.507 245 G CA 0.640 45.541 45.100 -0.331 0.000 0.980 245 G HN 1.755 nan 8.290 nan 0.000 0.589 246 T N -0.825 113.405 114.554 -0.540 0.000 2.771 246 T HA -0.388 2.892 4.350 -1.783 0.000 0.262 246 T C 1.760 175.950 174.700 -0.850 0.000 1.027 246 T CA 2.911 64.561 62.100 -0.750 0.000 1.159 246 T CB -0.371 67.874 68.868 -1.037 0.000 0.844 246 T HN 0.719 nan 8.240 nan 0.000 0.478 247 Y N 1.653 121.701 120.300 -0.422 0.000 2.544 247 Y HA 0.358 3.841 4.550 -1.780 0.000 0.286 247 Y C 1.589 177.386 175.900 -0.172 0.000 1.141 247 Y CA -0.509 57.402 58.100 -0.314 0.000 1.299 247 Y CB -0.053 38.275 38.460 -0.220 0.000 1.030 247 Y HN 0.135 nan 8.280 nan 0.000 0.543 248 S N 0.955 116.617 115.700 -0.064 0.000 2.554 248 S HA 0.061 3.461 4.470 -1.783 0.000 0.278 248 S C 1.014 175.585 174.600 -0.049 0.000 1.242 248 S CA -0.717 57.453 58.200 -0.050 0.000 1.051 248 S CB 1.082 64.239 63.200 -0.072 0.000 0.986 248 S HN 0.288 nan 8.310 nan 0.000 0.502 249 E N 1.522 121.711 120.200 -0.019 0.000 2.160 249 E HA -0.182 3.098 4.350 -1.783 0.000 0.195 249 E C 0.163 176.758 176.600 -0.008 0.000 0.991 249 E CA 1.088 57.486 56.400 -0.003 0.000 0.810 249 E CB -0.065 29.637 29.700 0.003 0.000 0.742 249 E HN 0.636 nan 8.360 nan 0.000 0.466 250 D N -0.034 120.355 120.400 -0.018 0.000 2.464 250 D HA 0.068 3.638 4.640 -1.783 0.000 0.243 250 D C 0.963 177.223 176.300 -0.068 0.000 1.104 250 D CA -0.376 53.624 54.000 -0.001 0.000 0.883 250 D CB 0.690 41.512 40.800 0.036 0.000 1.050 250 D HN -0.133 nan 8.370 nan 0.000 0.524 251 R N 2.779 123.176 120.500 -0.172 0.000 2.211 251 R HA -0.127 3.143 4.340 -1.783 0.000 0.240 251 R C 0.189 176.157 176.300 -0.553 0.000 1.144 251 R CA 1.321 57.169 56.100 -0.419 0.000 0.992 251 R CB -0.158 29.789 30.300 -0.588 0.000 0.869 251 R HN 0.439 nan 8.270 nan 0.000 0.462 252 F N 0.369 120.297 119.950 -0.038 0.000 2.664 252 F HA 0.379 3.824 4.527 -1.803 0.000 0.303 252 F C 1.157 176.940 175.800 -0.028 0.000 1.092 252 F CA -0.334 57.647 58.000 -0.032 0.000 1.305 252 F CB 0.405 39.390 39.000 -0.025 0.000 1.054 252 F HN 0.088 nan 8.300 nan 0.000 0.565 253 A N 0.238 123.102 122.820 0.072 0.000 2.251 253 A HA 0.690 3.940 4.320 -1.783 0.000 0.278 253 A C 1.105 178.705 177.584 0.027 0.000 1.206 253 A CA 0.397 52.462 52.037 0.047 0.000 0.822 253 A CB -0.671 18.342 19.000 0.022 0.000 1.187 253 A HN 0.585 nan 8.150 nan 0.000 0.504 254 G N -0.870 107.947 108.800 0.029 0.000 2.642 254 G HA2 -0.178 2.712 3.960 -1.783 0.000 0.231 254 G HA3 -0.178 2.712 3.960 -1.783 0.000 0.231 254 G C 0.136 175.064 174.900 0.048 0.000 1.338 254 G CA 0.517 45.643 45.100 0.044 0.000 0.883 254 G HN 0.855 nan 8.290 nan 0.000 0.570 255 K N -1.021 119.427 120.400 0.080 0.000 2.380 255 K HA 0.381 3.631 4.320 -1.783 0.000 0.198 255 K C 0.543 177.169 176.600 0.044 0.000 1.070 255 K CA 0.366 56.671 56.287 0.030 0.000 1.040 255 K CB 0.691 33.147 32.500 -0.073 0.000 0.903 255 K HN 0.528 nan 8.250 nan 0.000 0.549 256 c N 1.221 119.862 118.600 0.068 0.000 2.399 256 c HA 0.325 3.824 4.570 -1.783 0.000 0.348 256 c C -0.210 173.892 174.090 0.020 0.000 1.183 256 c CA -1.125 55.228 56.329 0.040 0.000 2.023 256 c CB 1.065 43.579 42.510 0.008 0.000 2.361 256 c HN 0.337 nan 8.230 nan 0.000 0.521 257 D N 0.458 120.882 120.400 0.039 0.000 2.412 257 D HA 0.446 4.016 4.640 -1.783 0.000 0.224 257 D C 0.562 176.860 176.300 -0.003 0.000 1.093 257 D CA -0.326 53.726 54.000 0.086 0.000 0.850 257 D CB 1.124 42.025 40.800 0.168 0.000 1.046 257 D HN 0.617 nan 8.370 nan 0.000 0.507 258 A N 4.135 126.869 122.820 -0.143 0.000 2.206 258 A HA -0.055 3.195 4.320 -1.783 0.000 0.211 258 A C 1.468 178.900 177.584 -0.253 0.000 1.158 258 A CA 0.499 52.327 52.037 -0.349 0.000 0.761 258 A CB -0.072 18.681 19.000 -0.412 0.000 0.801 258 A HN 0.524 nan 8.150 nan 0.000 0.473 259 N N -0.784 117.969 118.700 0.087 0.000 2.463 259 N HA 0.252 3.922 4.740 -1.783 0.000 0.183 259 N C 1.128 176.917 175.510 0.465 0.000 1.064 259 N CA 1.072 54.260 53.050 0.231 0.000 0.879 259 N CB 0.124 38.792 38.487 0.301 0.000 1.148 259 N HN 0.541 nan 8.380 nan 0.000 0.451 260 G N 0.728 109.885 108.800 0.595 0.000 2.752 260 G HA2 -0.280 2.610 3.960 -1.783 0.000 0.234 260 G HA3 -0.280 2.610 3.960 -1.783 0.000 0.234 260 G C -0.379 174.659 174.900 0.230 0.000 1.367 260 G CA -0.133 45.178 45.100 0.352 0.000 0.879 260 G HN 0.436 nan 8.290 nan 0.000 0.563 261 c N 2.315 120.877 118.600 -0.064 0.000 2.239 261 c HA 0.655 4.155 4.570 -1.783 0.000 0.325 261 c C -0.105 173.867 174.090 -0.198 0.000 1.231 261 c CA -0.234 55.931 56.329 -0.273 0.000 1.652 261 c CB -0.923 41.094 42.510 -0.821 0.000 2.284 261 c HN 0.819 nan 8.230 nan 0.000 0.499 262 D N 3.910 124.227 120.400 -0.137 0.000 2.248 262 D HA 0.213 3.783 4.640 -1.783 0.000 0.246 262 D C -1.247 175.060 176.300 0.011 0.000 1.027 262 D CA -0.374 53.603 54.000 -0.038 0.000 0.853 262 D CB 1.333 42.151 40.800 0.030 0.000 1.243 262 D HN 0.630 nan 8.370 nan 0.000 0.462 263 Y N 1.671 121.965 120.300 -0.009 0.000 2.555 263 Y HA 0.196 3.678 4.550 -1.781 0.000 0.326 263 Y C -0.665 175.266 175.900 0.050 0.000 0.984 263 Y CA -0.879 57.243 58.100 0.037 0.000 1.298 263 Y CB 0.892 39.387 38.460 0.058 0.000 1.094 263 Y HN 0.362 nan 8.280 nan 0.000 0.500 264 N N 7.598 126.227 118.700 -0.118 0.000 2.437 264 N HA 0.265 3.935 4.740 -1.783 0.000 0.259 264 N C -2.242 173.110 175.510 -0.263 0.000 0.983 264 N CA -2.383 50.538 53.050 -0.215 0.000 0.937 264 N CB 2.085 40.490 38.487 -0.136 0.000 1.122 264 N HN 0.332 nan 8.380 nan 0.000 0.499 265 P HA -0.092 nan 4.420 nan 0.000 0.229 265 P C 0.931 178.255 177.300 0.040 0.000 1.160 265 P CA 0.632 63.723 63.100 -0.015 0.000 0.777 265 P CB 0.244 32.061 31.700 0.194 0.000 0.814 266 Y N 2.102 122.360 120.300 -0.071 0.000 2.130 266 Y HA -0.044 3.430 4.550 -1.792 0.000 0.287 266 Y C 2.882 178.778 175.900 -0.006 0.000 1.124 266 Y CA 1.493 59.587 58.100 -0.010 0.000 1.118 266 Y CB -0.846 37.613 38.460 -0.002 0.000 0.994 266 Y HN -0.297 nan 8.280 nan 0.000 0.497 267 R N -0.410 120.264 120.500 0.290 0.000 2.154 267 R HA -0.200 3.070 4.340 -1.783 0.000 0.248 267 R C 1.622 178.111 176.300 0.315 0.000 1.155 267 R CA 1.783 58.006 56.100 0.205 0.000 0.979 267 R CB -0.207 30.132 30.300 0.066 0.000 0.869 267 R HN 0.320 nan 8.270 nan 0.000 0.452 268 M N -0.857 118.834 119.600 0.151 0.000 2.618 268 M HA 0.124 3.534 4.480 -1.783 0.000 0.240 268 M C 1.125 177.392 176.300 -0.055 0.000 1.123 268 M CA 1.090 56.467 55.300 0.130 0.000 1.060 268 M CB 0.499 32.879 32.600 -0.368 0.000 1.535 268 M HN 0.533 nan 8.290 nan 0.000 0.507 269 G N 0.654 109.364 108.800 -0.151 0.000 2.211 269 G HA2 -0.181 2.708 3.960 -1.783 0.000 0.201 269 G HA3 -0.181 2.708 3.960 -1.783 0.000 0.201 269 G C -0.038 174.678 174.900 -0.307 0.000 0.997 269 G CA -0.521 44.324 45.100 -0.426 0.000 0.652 269 G HN 0.469 nan 8.290 nan 0.000 0.500 270 N N 1.745 120.327 118.700 -0.196 0.000 2.699 270 N HA 0.332 4.002 4.740 -1.783 0.000 0.232 270 N C -1.935 173.473 175.510 -0.170 0.000 1.027 270 N CA -1.075 51.896 53.050 -0.131 0.000 0.920 270 N CB 2.433 40.911 38.487 -0.016 0.000 1.148 270 N HN 0.206 nan 8.380 nan 0.000 0.509 271 P HA 0.045 nan 4.420 nan 0.000 0.236 271 P C -0.177 177.078 177.300 -0.075 0.000 1.177 271 P CA 0.861 63.570 63.100 -0.652 0.000 0.773 271 P CB 0.646 31.987 31.700 -0.599 0.000 0.878 272 D N -1.249 119.159 120.400 0.014 0.000 2.623 272 D HA 0.115 3.685 4.640 -1.783 0.000 0.252 272 D C 0.522 176.923 176.300 0.167 0.000 1.294 272 D CA -0.361 53.686 54.000 0.079 0.000 0.824 272 D CB -0.243 40.573 40.800 0.027 0.000 1.070 272 D HN 0.130 nan 8.370 nan 0.000 0.487 273 F N 0.367 120.373 119.950 0.093 0.000 2.622 273 F HA 0.204 3.661 4.527 -1.783 0.000 0.288 273 F C -0.477 175.438 175.800 0.191 0.000 1.120 273 F CA -0.081 57.997 58.000 0.131 0.000 1.423 273 F CB 0.528 39.627 39.000 0.165 0.000 1.127 273 F HN -0.160 nan 8.300 nan 0.000 0.588 274 Y N 0.976 121.174 120.300 -0.171 0.000 2.354 274 Y HA 0.608 4.094 4.550 -1.774 0.000 0.330 274 Y C -0.343 175.477 175.900 -0.134 0.000 1.011 274 Y CA -0.204 57.724 58.100 -0.287 0.000 1.099 274 Y CB 1.162 39.603 38.460 -0.030 0.000 1.179 274 Y HN 0.229 nan 8.280 nan 0.000 0.442 275 G N 4.340 112.837 108.800 -0.505 0.000 2.392 275 G HA2 0.128 3.018 3.960 -1.783 0.000 0.260 275 G HA3 0.128 3.018 3.960 -1.783 0.000 0.260 275 G C -1.649 172.948 174.900 -0.505 0.000 1.226 275 G CA -1.215 43.569 45.100 -0.526 0.000 0.913 275 G HN 0.324 nan 8.290 nan 0.000 0.483 276 K N 1.358 121.476 120.400 -0.470 0.000 2.351 276 K HA 0.392 3.642 4.320 -1.783 0.000 0.287 276 K C 1.006 177.459 176.600 -0.246 0.000 1.068 276 K CA 0.808 56.881 56.287 -0.357 0.000 0.998 276 K CB 0.401 32.686 32.500 -0.358 0.000 0.968 276 K HN 1.920 nan 8.250 nan 0.000 0.464 277 G N 2.837 111.503 108.800 -0.223 0.000 2.147 277 G HA2 -0.311 2.578 3.960 -1.783 0.000 0.244 277 G HA3 -0.311 2.578 3.960 -1.783 0.000 0.244 277 G C 0.143 174.949 174.900 -0.157 0.000 1.005 277 G CA 0.565 45.565 45.100 -0.166 0.000 0.713 277 G HN 0.529 nan 8.290 nan 0.000 0.515 278 K N -1.261 119.018 120.400 -0.202 0.000 2.512 278 K HA 0.707 3.957 4.320 -1.783 0.000 0.272 278 K C 2.044 178.536 176.600 -0.180 0.000 1.033 278 K CA 0.075 56.267 56.287 -0.160 0.000 1.096 278 K CB -0.024 32.390 32.500 -0.143 0.000 1.498 278 K HN -0.015 nan 8.250 nan 0.000 0.629 279 T N 1.060 115.526 114.554 -0.147 0.000 2.516 279 T HA -0.143 3.137 4.350 -1.783 0.000 0.261 279 T C 0.449 174.969 174.700 -0.300 0.000 1.130 279 T CA 1.134 63.157 62.100 -0.128 0.000 1.193 279 T CB -0.122 68.769 68.868 0.038 0.000 0.864 279 T HN 0.149 nan 8.240 nan 0.000 0.410 280 L N 2.941 123.798 121.223 -0.611 0.000 2.315 280 L HA 0.272 3.542 4.340 -1.783 0.000 0.283 280 L C -0.626 175.844 176.870 -0.667 0.000 1.089 280 L CA -0.167 54.211 54.840 -0.769 0.000 0.833 280 L CB 0.463 41.805 42.059 -1.195 0.000 1.170 280 L HN 0.200 nan 8.230 nan 0.000 0.442 281 D N 3.010 123.093 120.400 -0.529 0.000 2.359 281 D HA 0.112 3.682 4.640 -1.783 0.000 0.230 281 D C 1.262 177.324 176.300 -0.397 0.000 1.118 281 D CA -0.160 53.595 54.000 -0.409 0.000 0.844 281 D CB 1.406 42.054 40.800 -0.254 0.000 1.059 281 D HN 0.675 nan 8.370 nan 0.000 0.493 282 T N -0.288 113.984 114.554 -0.469 0.000 3.088 282 T HA -0.113 3.167 4.350 -1.783 0.000 0.259 282 T C 1.805 176.412 174.700 -0.156 0.000 1.122 282 T CA 0.850 62.775 62.100 -0.292 0.000 1.095 282 T CB -0.157 68.408 68.868 -0.506 0.000 0.930 282 T HN 0.252 nan 8.240 nan 0.000 0.508 283 S N 1.077 116.661 115.700 -0.193 0.000 2.419 283 S HA 0.007 3.407 4.470 -1.783 0.000 0.233 283 S C 1.080 175.624 174.600 -0.093 0.000 1.016 283 S CA -0.128 57.986 58.200 -0.143 0.000 0.974 283 S CB -0.406 62.707 63.200 -0.144 0.000 0.786 283 S HN 0.593 nan 8.310 nan 0.000 0.492 284 R N 1.137 121.596 120.500 -0.068 0.000 2.674 284 R HA 0.489 3.759 4.340 -1.783 0.000 0.266 284 R C -0.318 175.996 176.300 0.025 0.000 1.016 284 R CA -0.976 55.105 56.100 -0.032 0.000 1.062 284 R CB 0.765 31.042 30.300 -0.039 0.000 1.142 284 R HN 0.344 nan 8.270 nan 0.000 0.517 285 K N 1.287 121.675 120.400 -0.019 0.000 2.380 285 K HA 0.146 3.396 4.320 -1.783 0.000 0.267 285 K C -0.804 175.817 176.600 0.035 0.000 0.990 285 K CA 0.244 56.486 56.287 -0.075 0.000 0.946 285 K CB 0.390 32.843 32.500 -0.078 0.000 0.937 285 K HN 0.475 nan 8.250 nan 0.000 0.491 286 F N -2.248 117.612 119.950 -0.150 0.000 2.817 286 F HA 0.460 3.916 4.527 -1.785 0.000 0.317 286 F C -1.510 174.145 175.800 -0.241 0.000 1.168 286 F CA -1.101 56.783 58.000 -0.194 0.000 0.911 286 F CB 1.032 39.878 39.000 -0.257 0.000 1.337 286 F HN 0.388 nan 8.300 nan 0.000 0.464 287 T N 1.667 116.233 114.554 0.020 0.000 2.807 287 T HA 0.642 3.922 4.350 -1.783 0.000 0.279 287 T C -1.148 173.350 174.700 -0.337 0.000 0.993 287 T CA -0.617 61.321 62.100 -0.271 0.000 0.970 287 T CB 1.668 70.286 68.868 -0.417 0.000 0.950 287 T HN 0.593 nan 8.240 nan 0.000 0.441 288 V N 4.083 123.524 119.914 -0.790 0.000 2.313 288 V HA 0.424 3.474 4.120 -1.783 0.000 0.278 288 V C -0.228 175.274 176.094 -0.986 0.000 1.017 288 V CA -0.737 60.956 62.300 -1.012 0.000 0.823 288 V CB 1.213 32.076 31.823 -1.600 0.000 1.010 288 V HN 0.699 nan 8.190 nan 0.000 0.443 289 V N 3.971 123.279 119.914 -1.009 0.000 2.417 289 V HA 0.576 3.626 4.120 -1.783 0.000 0.291 289 V C 0.058 175.736 176.094 -0.693 0.000 1.024 289 V CA -0.207 61.582 62.300 -0.852 0.000 0.861 289 V CB 2.028 33.142 31.823 -1.182 0.000 0.985 289 V HN 0.885 nan 8.190 nan 0.000 0.436 290 S N 5.578 120.982 115.700 -0.493 0.000 2.659 290 S HA 0.581 3.981 4.470 -1.783 0.000 0.312 290 S C -0.506 173.730 174.600 -0.607 0.000 1.114 290 S CA -0.971 56.882 58.200 -0.578 0.000 1.063 290 S CB 1.188 63.958 63.200 -0.718 0.000 0.996 290 S HN 0.676 nan 8.310 nan 0.000 0.478 291 R N 1.984 122.217 120.500 -0.446 0.000 2.407 291 R HA 0.547 3.817 4.340 -1.783 0.000 0.303 291 R C -1.396 174.729 176.300 -0.291 0.000 0.981 291 R CA -0.468 55.471 56.100 -0.268 0.000 0.905 291 R CB 0.801 31.082 30.300 -0.033 0.000 1.099 291 R HN 0.497 nan 8.270 nan 0.000 0.459 292 F N 1.332 121.387 119.950 0.174 0.000 2.445 292 F HA 0.381 3.837 4.527 -1.786 0.000 0.348 292 F C -0.032 175.869 175.800 0.169 0.000 1.125 292 F CA -0.935 57.197 58.000 0.220 0.000 0.983 292 F CB 1.404 40.550 39.000 0.244 0.000 1.198 292 F HN 0.469 nan 8.300 nan 0.000 0.436 293 E N -0.029 120.362 120.200 0.318 0.000 2.433 293 E HA 0.305 3.585 4.350 -1.783 0.000 0.278 293 E C -1.326 175.408 176.600 0.223 0.000 0.976 293 E CA -1.365 55.172 56.400 0.229 0.000 0.793 293 E CB 1.641 31.436 29.700 0.159 0.000 1.311 293 E HN 0.438 nan 8.360 nan 0.000 0.460 294 E N 1.399 121.704 120.200 0.175 0.000 2.694 294 E HA -0.127 3.153 4.350 -1.783 0.000 0.250 294 E C -0.407 176.271 176.600 0.130 0.000 0.963 294 E CA 0.495 56.995 56.400 0.166 0.000 0.949 294 E CB -0.020 29.749 29.700 0.115 0.000 0.911 294 E HN 0.503 nan 8.360 nan 0.000 0.500 295 N N 2.696 121.500 118.700 0.173 0.000 2.782 295 N HA -0.217 3.453 4.740 -1.783 0.000 0.251 295 N C -0.911 174.446 175.510 -0.255 0.000 1.101 295 N CA 1.565 54.537 53.050 -0.131 0.000 0.764 295 N CB -0.702 37.712 38.487 -0.122 0.000 1.122 295 N HN 0.600 nan 8.380 nan 0.000 0.561 296 K N 0.162 120.592 120.400 0.050 0.000 2.578 296 K HA 0.262 3.512 4.320 -1.783 0.000 0.263 296 K C -1.746 174.972 176.600 0.197 0.000 0.973 296 K CA -0.520 55.793 56.287 0.045 0.000 0.909 296 K CB 0.545 33.038 32.500 -0.012 0.000 1.326 296 K HN -0.041 nan 8.250 nan 0.000 0.440 297 L N 2.845 124.205 121.223 0.229 0.000 2.307 297 L HA 0.542 3.812 4.340 -1.783 0.000 0.284 297 L C -0.485 176.508 176.870 0.204 0.000 1.023 297 L CA -0.066 54.909 54.840 0.226 0.000 0.810 297 L CB 1.958 44.093 42.059 0.128 0.000 1.231 297 L HN 0.723 nan 8.230 nan 0.000 0.423 298 S N 2.002 117.832 115.700 0.216 0.000 2.697 298 S HA 0.817 4.217 4.470 -1.783 0.000 0.289 298 S C -1.154 173.495 174.600 0.082 0.000 1.149 298 S CA -0.899 57.391 58.200 0.150 0.000 0.850 298 S CB 2.345 65.578 63.200 0.055 0.000 1.151 298 S HN 0.534 nan 8.310 nan 0.000 0.491 299 Q N -0.157 119.642 119.800 -0.001 0.000 2.391 299 Q HA 0.607 3.877 4.340 -1.783 0.000 0.279 299 Q C -2.257 173.656 176.000 -0.146 0.000 1.028 299 Q CA -0.789 54.899 55.803 -0.192 0.000 0.836 299 Q CB 2.023 30.630 28.738 -0.219 0.000 1.414 299 Q HN 0.855 nan 8.270 nan 0.000 0.397 300 Y N -0.468 119.560 120.300 -0.452 0.000 2.670 300 Y HA 0.763 4.242 4.550 -1.786 0.000 0.334 300 Y C -2.109 173.420 175.900 -0.619 0.000 1.185 300 Y CA -1.188 56.648 58.100 -0.438 0.000 1.053 300 Y CB 1.197 39.517 38.460 -0.234 0.000 1.298 300 Y HN 0.475 nan 8.280 nan 0.000 0.459 301 F N 1.603 121.556 119.950 0.005 0.000 2.561 301 F HA 0.780 4.236 4.527 -1.785 0.000 0.321 301 F C -0.518 175.225 175.800 -0.095 0.000 1.065 301 F CA -1.112 56.780 58.000 -0.180 0.000 0.934 301 F CB 2.180 41.094 39.000 -0.143 0.000 1.215 301 F HN 0.325 nan 8.300 nan 0.000 0.471 302 I N 1.516 122.071 120.570 -0.025 0.000 2.545 302 I HA 0.494 3.594 4.170 -1.783 0.000 0.292 302 I C -1.123 174.984 176.117 -0.017 0.000 1.040 302 I CA -0.656 60.598 61.300 -0.077 0.000 1.068 302 I CB 2.294 40.077 38.000 -0.361 0.000 1.251 302 I HN 0.552 nan 8.210 nan 0.000 0.424 303 Q N 4.579 124.388 119.800 0.016 0.000 2.378 303 Q HA 0.189 3.459 4.340 -1.783 0.000 0.262 303 Q C -1.402 174.610 176.000 0.021 0.000 0.978 303 Q CA -0.518 55.290 55.803 0.008 0.000 0.918 303 Q CB 1.645 30.351 28.738 -0.054 0.000 1.415 303 Q HN 0.720 nan 8.270 nan 0.000 0.409 304 D N 2.988 123.402 120.400 0.023 0.000 2.737 304 D HA -0.236 3.334 4.640 -1.783 0.000 0.233 304 D C 0.635 176.962 176.300 0.045 0.000 1.155 304 D CA 1.970 55.985 54.000 0.026 0.000 0.667 304 D CB -1.288 39.516 40.800 0.006 0.000 1.060 304 D HN 1.160 nan 8.370 nan 0.000 0.427 305 G N -0.306 108.539 108.800 0.075 0.000 2.143 305 G HA2 -0.362 2.528 3.960 -1.783 0.000 0.249 305 G HA3 -0.362 2.528 3.960 -1.783 0.000 0.249 305 G C 0.119 175.101 174.900 0.137 0.000 0.981 305 G CA 0.254 45.420 45.100 0.111 0.000 0.665 305 G HN 0.550 nan 8.290 nan 0.000 0.528 306 R N 0.248 120.824 120.500 0.127 0.000 2.275 306 R HA 0.498 3.768 4.340 -1.783 0.000 0.326 306 R C 0.237 176.658 176.300 0.203 0.000 0.973 306 R CA -0.814 55.368 56.100 0.138 0.000 0.854 306 R CB 1.438 31.783 30.300 0.075 0.000 1.156 306 R HN 0.192 nan 8.270 nan 0.000 0.487 307 K N 3.725 124.323 120.400 0.330 0.000 2.402 307 K HA 0.016 3.266 4.320 -1.783 0.000 0.279 307 K C -0.615 176.117 176.600 0.221 0.000 1.082 307 K CA 0.382 56.869 56.287 0.333 0.000 1.080 307 K CB 0.268 33.024 32.500 0.426 0.000 0.899 307 K HN 0.515 nan 8.250 nan 0.000 0.469 308 I N 4.125 124.846 120.570 0.252 0.000 2.378 308 I HA 0.165 3.265 4.170 -1.783 0.000 0.291 308 I C 0.032 176.385 176.117 0.393 0.000 0.992 308 I CA -0.471 61.003 61.300 0.291 0.000 1.154 308 I CB 1.819 39.970 38.000 0.251 0.000 1.315 308 I HN 0.619 nan 8.210 nan 0.000 0.448 309 E N 4.766 125.156 120.200 0.317 0.000 2.239 309 E HA 0.555 3.835 4.350 -1.783 0.000 0.261 309 E C -1.077 175.666 176.600 0.239 0.000 1.016 309 E CA -0.868 55.675 56.400 0.237 0.000 0.882 309 E CB 1.626 31.380 29.700 0.090 0.000 1.190 309 E HN 0.311 nan 8.360 nan 0.000 0.415 310 I N 3.180 123.770 120.570 0.033 0.000 2.342 310 I HA 0.240 3.340 4.170 -1.783 0.000 0.291 310 I C -2.157 173.758 176.117 -0.337 0.000 1.010 310 I CA -1.959 59.139 61.300 -0.337 0.000 1.308 310 I CB 0.506 38.478 38.000 -0.047 0.000 1.400 310 I HN 0.296 nan 8.210 nan 0.000 0.488 311 P HA 0.335 nan 4.420 nan 0.000 0.274 311 P C -2.640 174.627 177.300 -0.056 0.000 1.256 311 P CA -1.323 61.657 63.100 -0.200 0.000 0.795 311 P CB -0.185 31.401 31.700 -0.190 0.000 1.038 312 P HA 0.408 nan 4.420 nan 0.000 0.284 312 P C -2.533 174.847 177.300 0.134 0.000 1.292 312 P CA -2.023 61.140 63.100 0.105 0.000 0.800 312 P CB -0.989 30.731 31.700 0.034 0.000 1.188 313 P HA 0.066 nan 4.420 nan 0.000 0.272 313 P C 0.647 177.904 177.300 -0.071 0.000 1.254 313 P CA 0.389 63.518 63.100 0.047 0.000 0.795 313 P CB 0.014 31.808 31.700 0.156 0.000 1.022 314 T N -5.775 108.621 114.554 -0.264 0.000 2.975 314 T HA 0.137 3.416 4.350 -1.783 0.000 0.257 314 T C 0.007 174.552 174.700 -0.257 0.000 1.003 314 T CA -0.359 61.564 62.100 -0.294 0.000 0.932 314 T CB -0.672 67.954 68.868 -0.404 0.000 1.087 314 T HN 0.241 nan 8.240 nan 0.000 0.512 315 W N 3.250 124.558 121.300 0.014 0.000 2.347 315 W HA 0.419 4.018 4.660 -1.768 0.000 0.333 315 W C 0.637 177.160 176.519 0.006 0.000 1.383 315 W CA -0.840 56.518 57.345 0.021 0.000 1.283 315 W CB 0.194 29.678 29.460 0.041 0.000 1.253 315 W HN 0.045 nan 8.180 nan 0.000 0.563 316 E N 2.128 122.476 120.200 0.248 0.000 2.415 316 E HA 0.250 3.530 4.350 -1.783 0.000 0.260 316 E C 1.068 177.743 176.600 0.126 0.000 1.016 316 E CA 1.247 57.731 56.400 0.140 0.000 0.924 316 E CB 0.434 30.200 29.700 0.110 0.000 0.961 316 E HN 0.633 nan 8.360 nan 0.000 0.459 317 G N 3.624 112.474 108.800 0.083 0.000 2.201 317 G HA2 -0.238 2.652 3.960 -1.783 0.000 0.212 317 G HA3 -0.238 2.652 3.960 -1.783 0.000 0.212 317 G C 0.325 175.253 174.900 0.047 0.000 0.994 317 G CA 0.157 45.291 45.100 0.057 0.000 0.644 317 G HN 0.468 nan 8.290 nan 0.000 0.508 318 M N 1.740 121.382 119.600 0.070 0.000 2.471 318 M HA 0.471 3.881 4.480 -1.783 0.000 0.309 318 M C -1.811 174.517 176.300 0.046 0.000 1.186 318 M CA -1.791 53.538 55.300 0.049 0.000 1.008 318 M CB 0.895 33.539 32.600 0.073 0.000 1.551 318 M HN 0.031 nan 8.290 nan 0.000 0.477 319 P HA 0.064 nan 4.420 nan 0.000 0.274 319 P C -0.839 176.479 177.300 0.031 0.000 1.237 319 P CA -0.234 62.881 63.100 0.024 0.000 0.793 319 P CB 0.346 32.053 31.700 0.010 0.000 0.977 320 N N -0.157 118.551 118.700 0.014 0.000 2.581 320 N HA 0.030 3.700 4.740 -1.783 0.000 0.230 320 N C -0.320 175.188 175.510 -0.003 0.000 1.310 320 N CA 0.148 53.203 53.050 0.008 0.000 0.886 320 N CB 0.007 38.493 38.487 -0.001 0.000 1.205 320 N HN 0.247 nan 8.380 nan 0.000 0.488 321 S N -1.528 114.173 115.700 0.002 0.000 2.588 321 S HA 0.305 3.704 4.470 -1.783 0.000 0.275 321 S C 0.329 174.885 174.600 -0.073 0.000 1.130 321 S CA -0.660 57.517 58.200 -0.038 0.000 0.855 321 S CB 1.548 64.720 63.200 -0.046 0.000 1.116 321 S HN 0.197 nan 8.310 nan 0.000 0.472 322 S N 1.206 116.776 115.700 -0.216 0.000 2.557 322 S HA 0.281 3.681 4.470 -1.783 0.000 0.223 322 S C 0.089 174.323 174.600 -0.609 0.000 0.969 322 S CA -0.427 57.377 58.200 -0.659 0.000 0.927 322 S CB -0.168 62.601 63.200 -0.718 0.000 0.806 322 S HN 0.709 nan 8.310 nan 0.000 0.489 323 E N 1.620 121.666 120.200 -0.257 0.000 2.360 323 E HA 0.212 3.492 4.350 -1.783 0.000 0.269 323 E C -0.582 175.962 176.600 -0.093 0.000 1.022 323 E CA -0.068 56.252 56.400 -0.133 0.000 0.887 323 E CB 0.636 30.292 29.700 -0.073 0.000 0.990 323 E HN 0.395 nan 8.360 nan 0.000 0.426 324 I N 4.017 124.567 120.570 -0.034 0.000 2.278 324 I HA 0.057 3.157 4.170 -1.783 0.000 0.296 324 I C 0.511 176.687 176.117 0.099 0.000 1.121 324 I CA -0.121 61.202 61.300 0.040 0.000 1.267 324 I CB -0.296 37.691 38.000 -0.021 0.000 1.447 324 I HN 0.451 nan 8.210 nan 0.000 0.509 325 T N 2.378 116.900 114.554 -0.054 0.000 2.926 325 T HA 0.456 3.736 4.350 -1.783 0.000 0.289 325 T C -2.146 172.341 174.700 -0.354 0.000 1.054 325 T CA -2.094 59.778 62.100 -0.379 0.000 1.015 325 T CB 2.051 70.774 68.868 -0.241 0.000 1.167 325 T HN 0.052 nan 8.240 nan 0.000 0.526 326 P HA -0.069 nan 4.420 nan 0.000 0.216 326 P C 1.125 178.437 177.300 0.019 0.000 1.150 326 P CA 1.119 64.180 63.100 -0.065 0.000 0.843 326 P CB 0.058 31.713 31.700 -0.076 0.000 0.787 327 E N -0.226 119.945 120.200 -0.047 0.000 2.021 327 E HA -0.187 3.093 4.350 -1.783 0.000 0.200 327 E C 1.998 178.603 176.600 0.007 0.000 1.015 327 E CA 0.925 57.318 56.400 -0.011 0.000 0.824 327 E CB -1.349 28.334 29.700 -0.028 0.000 0.762 327 E HN 0.054 nan 8.360 nan 0.000 0.454 328 L N 0.760 121.980 121.223 -0.005 0.000 1.997 328 L HA -0.284 2.986 4.340 -1.783 0.000 0.216 328 L C 2.142 178.997 176.870 -0.025 0.000 1.074 328 L CA 2.025 56.863 54.840 -0.004 0.000 0.763 328 L CB -0.880 41.193 42.059 0.023 0.000 0.890 328 L HN 0.378 nan 8.230 nan 0.000 0.434 329 c N -1.046 117.569 118.600 0.024 0.000 2.446 329 c HA -0.116 3.384 4.570 -1.783 0.000 0.277 329 c C 3.284 177.498 174.090 0.207 0.000 1.275 329 c CA 1.194 57.532 56.329 0.015 0.000 1.727 329 c CB -0.697 41.765 42.510 -0.079 0.000 2.010 329 c HN 0.694 nan 8.230 nan 0.000 0.486 330 S N 0.631 116.450 115.700 0.200 0.000 2.357 330 S HA -0.166 3.234 4.470 -1.783 0.000 0.221 330 S C 2.088 176.763 174.600 0.125 0.000 1.031 330 S CA 2.368 60.688 58.200 0.200 0.000 0.982 330 S CB -0.579 62.707 63.200 0.143 0.000 0.853 330 S HN 0.792 nan 8.310 nan 0.000 0.458 331 T N 0.397 114.976 114.554 0.042 0.000 2.962 331 T HA -0.093 3.187 4.350 -1.783 0.000 0.270 331 T C 1.869 176.508 174.700 -0.102 0.000 1.088 331 T CA 1.462 63.556 62.100 -0.010 0.000 1.127 331 T CB -0.533 68.326 68.868 -0.014 0.000 0.883 331 T HN 0.594 nan 8.240 nan 0.000 0.493 332 M N -0.126 119.351 119.600 -0.205 0.000 2.123 332 M HA 0.092 3.502 4.480 -1.783 0.000 0.263 332 M C 1.702 177.645 176.300 -0.595 0.000 1.069 332 M CA 1.599 56.556 55.300 -0.572 0.000 1.133 332 M CB -0.530 31.590 32.600 -0.800 0.000 1.356 332 M HN 0.214 nan 8.290 nan 0.000 0.415 333 F N 1.920 121.716 119.950 -0.257 0.000 2.269 333 F HA -0.176 4.246 4.527 -0.175 0.000 0.301 333 F C 1.737 177.479 175.800 -0.096 0.000 1.082 333 F CA 1.318 59.237 58.000 -0.135 0.000 1.360 333 F CB -0.934 38.038 39.000 -0.047 0.000 1.041 333 F HN 0.274 nan 8.300 nan 0.000 0.512 334 D N 0.244 120.673 120.400 0.048 0.000 2.116 334 D HA -0.170 3.400 4.640 -1.783 0.000 0.193 334 D C 2.437 178.713 176.300 -0.041 0.000 0.998 334 D CA 1.529 55.532 54.000 0.005 0.000 0.836 334 D CB -0.676 40.119 40.800 -0.009 0.000 0.951 334 D HN 0.135 nan 8.370 nan 0.000 0.449 335 V N 0.128 119.958 119.914 -0.139 0.000 2.535 335 V HA -0.116 2.934 4.120 -1.783 0.000 0.246 335 V C 1.771 177.860 176.094 -0.009 0.000 1.045 335 V CA 0.943 63.149 62.300 -0.156 0.000 1.058 335 V CB -0.344 31.288 31.823 -0.318 0.000 0.689 335 V HN 0.076 nan 8.190 nan 0.000 0.461 336 F N 0.050 119.835 119.950 -0.276 0.000 2.743 336 F HA 0.236 3.743 4.527 -1.699 0.000 0.297 336 F C 1.474 177.208 175.800 -0.110 0.000 1.131 336 F CA -0.215 57.638 58.000 -0.245 0.000 1.426 336 F CB -1.697 37.152 39.000 -0.251 0.000 1.116 336 F HN 0.280 nan 8.300 nan 0.000 0.583 337 N N 0.046 118.820 118.700 0.125 0.000 2.741 337 N HA -0.228 3.442 4.740 -1.783 0.000 0.250 337 N C -0.809 174.764 175.510 0.105 0.000 1.115 337 N CA 0.661 53.760 53.050 0.081 0.000 0.724 337 N CB -0.890 37.614 38.487 0.028 0.000 1.090 337 N HN 0.223 nan 8.380 nan 0.000 0.558 338 D N -0.286 120.229 120.400 0.192 0.000 2.348 338 D HA 0.235 3.805 4.640 -1.783 0.000 0.249 338 D C 0.563 176.960 176.300 0.162 0.000 1.110 338 D CA -0.416 53.718 54.000 0.224 0.000 0.967 338 D CB 0.676 41.703 40.800 0.377 0.000 1.139 338 D HN 0.125 nan 8.370 nan 0.000 0.466 339 R N 1.282 121.812 120.500 0.051 0.000 2.449 339 R HA 0.005 3.274 4.340 -1.783 0.000 0.296 339 R C 0.093 176.289 176.300 -0.173 0.000 1.047 339 R CA 0.005 56.007 56.100 -0.164 0.000 1.018 339 R CB 0.146 30.133 30.300 -0.522 0.000 0.962 339 R HN 0.441 nan 8.270 nan 0.000 0.428 340 N N 3.759 122.289 118.700 -0.284 0.000 3.050 340 N HA -0.043 3.627 4.740 -1.783 0.000 0.289 340 N C 0.654 175.921 175.510 -0.404 0.000 1.209 340 N CA -0.199 52.502 53.050 -0.582 0.000 1.154 340 N CB 0.346 38.556 38.487 -0.461 0.000 1.444 340 N HN 0.493 nan 8.380 nan 0.000 0.529 341 R N 1.468 121.828 120.500 -0.233 0.000 2.235 341 R HA -0.070 3.200 4.340 -1.783 0.000 0.213 341 R C 1.366 177.650 176.300 -0.028 0.000 1.059 341 R CA 0.877 56.949 56.100 -0.046 0.000 0.997 341 R CB -0.316 30.128 30.300 0.240 0.000 0.884 341 R HN 0.489 nan 8.270 nan 0.000 0.462 342 F N 1.486 121.274 119.950 -0.270 0.000 2.026 342 F HA -0.226 3.297 4.527 -1.673 0.000 0.296 342 F C 2.203 177.930 175.800 -0.123 0.000 1.133 342 F CA 2.357 60.266 58.000 -0.152 0.000 1.188 342 F CB -0.590 38.334 39.000 -0.127 0.000 0.968 342 F HN 0.171 nan 8.300 nan 0.000 0.476 343 E N 0.131 120.296 120.200 -0.059 0.000 2.147 343 E HA -0.314 2.966 4.350 -1.783 0.000 0.199 343 E C 2.054 178.576 176.600 -0.130 0.000 1.005 343 E CA 1.913 58.252 56.400 -0.102 0.000 0.810 343 E CB -0.313 29.353 29.700 -0.057 0.000 0.736 343 E HN 0.653 nan 8.360 nan 0.000 0.460 344 E N -0.223 119.904 120.200 -0.122 0.000 2.110 344 E HA -0.157 3.123 4.350 -1.783 0.000 0.193 344 E C 1.865 178.414 176.600 -0.086 0.000 0.988 344 E CA 1.413 57.757 56.400 -0.093 0.000 0.804 344 E CB 0.085 29.736 29.700 -0.081 0.000 0.745 344 E HN 0.310 nan 8.360 nan 0.000 0.458 345 V N -2.677 117.173 119.914 -0.106 0.000 3.415 345 V HA 0.457 3.507 4.120 -1.783 0.000 0.325 345 V C 0.791 176.795 176.094 -0.150 0.000 1.313 345 V CA 0.516 62.752 62.300 -0.106 0.000 1.228 345 V CB -0.126 31.646 31.823 -0.084 0.000 1.131 345 V HN 0.293 nan 8.190 nan 0.000 0.433 346 G N -1.653 107.049 108.800 -0.163 0.000 2.192 346 G HA2 0.165 3.055 3.960 -1.783 0.000 0.193 346 G HA3 0.165 3.055 3.960 -1.783 0.000 0.193 346 G C 1.219 175.989 174.900 -0.217 0.000 0.999 346 G CA 0.104 45.111 45.100 -0.154 0.000 0.659 346 G HN 2.089 nan 8.290 nan 0.000 0.503 347 G N -0.502 108.075 108.800 -0.372 0.000 2.591 347 G HA2 -0.137 2.753 3.960 -1.783 0.000 0.278 347 G HA3 -0.137 2.753 3.960 -1.783 0.000 0.278 347 G C 0.709 175.298 174.900 -0.519 0.000 1.293 347 G CA 0.499 45.316 45.100 -0.473 0.000 0.930 347 G HN 1.116 nan 8.290 nan 0.000 0.562 348 F N 0.628 120.489 119.950 -0.148 0.000 2.451 348 F HA 0.078 3.522 4.527 -1.805 0.000 0.299 348 F C 2.587 178.381 175.800 -0.011 0.000 1.101 348 F CA 1.914 59.938 58.000 0.040 0.000 1.436 348 F CB 0.158 39.305 39.000 0.244 0.000 1.074 348 F HN 0.460 nan 8.300 nan 0.000 0.553 349 E N -0.043 120.229 120.200 0.120 0.000 2.107 349 E HA -0.195 3.085 4.350 -1.783 0.000 0.191 349 E C 2.011 178.615 176.600 0.006 0.000 0.982 349 E CA 0.728 57.182 56.400 0.090 0.000 0.809 349 E CB -0.196 29.538 29.700 0.057 0.000 0.756 349 E HN 0.343 nan 8.360 nan 0.000 0.459 350 Q N -0.209 119.537 119.800 -0.089 0.000 2.170 350 Q HA -0.082 3.187 4.340 -1.783 0.000 0.203 350 Q C 1.950 177.877 176.000 -0.123 0.000 0.976 350 Q CA 0.879 56.613 55.803 -0.116 0.000 0.858 350 Q CB -0.307 28.327 28.738 -0.173 0.000 0.907 350 Q HN 0.298 nan 8.270 nan 0.000 0.433 351 L N 0.301 121.399 121.223 -0.208 0.000 2.027 351 L HA -0.106 3.163 4.340 -1.783 0.000 0.206 351 L C 1.334 178.182 176.870 -0.036 0.000 1.074 351 L CA 2.018 56.737 54.840 -0.203 0.000 0.745 351 L CB -0.853 40.889 42.059 -0.528 0.000 0.898 351 L HN 0.302 nan 8.230 nan 0.000 0.433 352 N N -0.363 118.379 118.700 0.070 0.000 2.149 352 N HA -0.227 3.442 4.740 -1.783 0.000 0.188 352 N C 1.468 177.028 175.510 0.083 0.000 1.019 352 N CA 1.645 54.783 53.050 0.147 0.000 0.857 352 N CB -0.291 38.310 38.487 0.190 0.000 0.997 352 N HN 0.527 nan 8.380 nan 0.000 0.426 353 N N 0.075 118.800 118.700 0.042 0.000 2.309 353 N HA -0.033 3.637 4.740 -1.783 0.000 0.182 353 N C 1.566 177.091 175.510 0.025 0.000 1.018 353 N CA 0.688 53.755 53.050 0.028 0.000 0.876 353 N CB 0.045 38.537 38.487 0.008 0.000 0.972 353 N HN 0.242 nan 8.380 nan 0.000 0.434 354 A N 0.392 123.225 122.820 0.021 0.000 2.016 354 A HA 0.080 3.330 4.320 -1.783 0.000 0.217 354 A C 1.737 179.339 177.584 0.030 0.000 1.162 354 A CA 0.557 52.609 52.037 0.025 0.000 0.662 354 A CB -0.197 18.821 19.000 0.029 0.000 0.812 354 A HN 0.189 nan 8.150 nan 0.000 0.450 355 L N -1.134 120.122 121.223 0.054 0.000 2.627 355 L HA 0.119 3.389 4.340 -1.783 0.000 0.233 355 L C 2.079 178.965 176.870 0.028 0.000 1.144 355 L CA 0.260 55.130 54.840 0.049 0.000 0.892 355 L CB -0.135 42.007 42.059 0.137 0.000 1.039 355 L HN 0.312 nan 8.230 nan 0.000 0.442 356 R N -1.085 119.434 120.500 0.030 0.000 2.437 356 R HA 0.191 3.461 4.340 -1.783 0.000 0.257 356 R C -0.031 176.272 176.300 0.006 0.000 0.927 356 R CA -0.150 55.965 56.100 0.024 0.000 1.078 356 R CB 1.081 31.405 30.300 0.040 0.000 1.161 356 R HN 0.009 nan 8.270 nan 0.000 0.529 357 V N 4.091 124.004 119.914 -0.002 0.000 2.427 357 V HA 0.154 3.204 4.120 -1.783 0.000 0.268 357 V C -2.086 173.987 176.094 -0.037 0.000 1.046 357 V CA -1.701 60.594 62.300 -0.008 0.000 0.970 357 V CB 1.083 32.909 31.823 0.006 0.000 1.001 357 V HN 0.013 nan 8.190 nan 0.000 0.476 358 P HA 0.131 nan 4.420 nan 0.000 0.266 358 P C -0.328 176.926 177.300 -0.077 0.000 1.193 358 P CA 0.440 63.498 63.100 -0.069 0.000 0.770 358 P CB 0.377 32.045 31.700 -0.053 0.000 0.836 359 M N 1.046 120.573 119.600 -0.120 0.000 2.531 359 M HA 0.346 3.756 4.480 -1.783 0.000 0.286 359 M C -1.000 175.293 176.300 -0.011 0.000 1.232 359 M CA -1.034 54.194 55.300 -0.119 0.000 0.877 359 M CB 2.528 34.957 32.600 -0.285 0.000 1.726 359 M HN -0.065 nan 8.290 nan 0.000 0.463 360 V N 2.487 122.418 119.914 0.027 0.000 2.532 360 V HA 0.403 3.453 4.120 -1.783 0.000 0.295 360 V C -0.530 175.654 176.094 0.150 0.000 1.041 360 V CA -0.825 61.513 62.300 0.064 0.000 0.926 360 V CB 1.950 33.639 31.823 -0.223 0.000 0.992 360 V HN 0.631 nan 8.190 nan 0.000 0.457 361 L N 5.803 127.079 121.223 0.089 0.000 2.326 361 L HA 0.573 3.843 4.340 -1.783 0.000 0.278 361 L C -0.312 176.392 176.870 -0.276 0.000 1.092 361 L CA 0.378 55.104 54.840 -0.189 0.000 0.810 361 L CB 1.385 43.193 42.059 -0.417 0.000 1.153 361 L HN 0.434 nan 8.230 nan 0.000 0.439 362 V N 6.209 125.824 119.914 -0.500 0.000 2.555 362 V HA 0.552 3.602 4.120 -1.783 0.000 0.302 362 V C -0.048 175.691 176.094 -0.592 0.000 1.038 362 V CA -0.571 61.446 62.300 -0.471 0.000 0.887 362 V CB 1.735 33.080 31.823 -0.797 0.000 0.991 362 V HN 0.799 nan 8.190 nan 0.000 0.434 363 M N 4.041 123.390 119.600 -0.418 0.000 2.395 363 M HA 0.714 4.124 4.480 -1.783 0.000 0.307 363 M C -0.554 175.748 176.300 0.004 0.000 1.091 363 M CA -0.201 54.821 55.300 -0.464 0.000 0.919 363 M CB 2.385 34.569 32.600 -0.694 0.000 1.662 363 M HN 0.838 nan 8.290 nan 0.000 0.440 364 S N 2.659 118.552 115.700 0.323 0.000 2.565 364 S HA 0.824 4.224 4.470 -1.783 0.000 0.269 364 S C -1.366 173.627 174.600 0.655 0.000 1.153 364 S CA -0.927 57.557 58.200 0.474 0.000 0.835 364 S CB 1.890 65.377 63.200 0.479 0.000 1.122 364 S HN 0.786 nan 8.310 nan 0.000 0.462 365 I N 2.511 123.424 120.570 0.572 0.000 2.533 365 I HA 0.816 3.916 4.170 -1.783 0.000 0.290 365 I C -1.761 174.768 176.117 0.686 0.000 1.056 365 I CA -0.271 61.333 61.300 0.508 0.000 1.057 365 I CB 1.422 39.629 38.000 0.346 0.000 1.240 365 I HN 0.933 nan 8.210 nan 0.000 0.423 366 W N 5.485 126.969 121.300 0.307 0.000 3.005 366 W HA 0.536 4.121 4.660 -1.792 0.000 0.343 366 W C -2.221 174.426 176.519 0.214 0.000 1.243 366 W CA -1.027 56.532 57.345 0.357 0.000 1.186 366 W CB 0.220 29.895 29.460 0.357 0.000 1.453 366 W HN 0.502 nan 8.180 nan 0.000 0.575 367 D N -0.288 120.358 120.400 0.409 0.000 2.477 367 D HA 0.349 3.919 4.640 -1.783 0.000 0.234 367 D C -1.448 175.079 176.300 0.378 0.000 1.048 367 D CA -0.485 53.601 54.000 0.143 0.000 0.959 367 D CB 1.692 42.603 40.800 0.185 0.000 1.408 367 D HN 0.115 nan 8.370 nan 0.000 0.496 368 D N -1.124 119.417 120.400 0.234 0.000 2.280 368 D HA 0.203 3.773 4.640 -1.783 0.000 0.236 368 D C -0.101 176.348 176.300 0.248 0.000 1.082 368 D CA -0.254 53.968 54.000 0.371 0.000 0.834 368 D CB 0.796 41.787 40.800 0.317 0.000 1.100 368 D HN 0.486 nan 8.370 nan 0.000 0.486 369 H N 2.191 121.439 119.070 0.296 0.000 2.520 369 H HA 0.062 3.547 4.556 -1.784 0.000 0.279 369 H C 0.772 176.152 175.328 0.088 0.000 0.990 369 H CA 0.764 56.906 56.048 0.156 0.000 1.288 369 H CB 0.545 30.374 29.762 0.112 0.000 1.446 369 H HN 0.460 nan 8.280 nan 0.000 0.538 370 Y N -1.195 119.256 120.300 0.252 0.000 2.365 370 Y HA 0.140 3.621 4.550 -1.782 0.000 0.293 370 Y C 1.931 177.935 175.900 0.174 0.000 1.119 370 Y CA 1.049 59.248 58.100 0.165 0.000 1.203 370 Y CB 0.611 39.120 38.460 0.081 0.000 1.026 370 Y HN 0.211 nan 8.280 nan 0.000 0.549 371 A N -1.299 121.738 122.820 0.362 0.000 2.701 371 A HA 0.213 3.463 4.320 -1.783 0.000 0.241 371 A C 0.513 178.215 177.584 0.196 0.000 1.231 371 A CA 0.161 52.392 52.037 0.323 0.000 1.003 371 A CB -0.501 18.745 19.000 0.410 0.000 1.281 371 A HN 0.468 nan 8.150 nan 0.000 0.600 372 N N -1.527 117.253 118.700 0.132 0.000 2.708 372 N HA -0.289 3.381 4.740 -1.783 0.000 0.251 372 N C 0.457 175.881 175.510 -0.144 0.000 1.123 372 N CA 0.561 53.611 53.050 0.001 0.000 0.739 372 N CB -0.926 37.564 38.487 0.005 0.000 1.113 372 N HN 0.566 nan 8.380 nan 0.000 0.561 373 M N -1.490 117.965 119.600 -0.243 0.000 2.856 373 M HA -0.220 3.190 4.480 -1.783 0.000 0.189 373 M C 0.622 176.421 176.300 -0.834 0.000 0.612 373 M CA 0.758 55.599 55.300 -0.766 0.000 0.673 373 M CB -1.240 30.968 32.600 -0.653 0.000 2.440 373 M HN 0.410 nan 8.290 nan 0.000 0.437 374 L N -0.849 120.102 121.223 -0.454 0.000 2.275 374 L HA -0.142 3.128 4.340 -1.783 0.000 0.215 374 L C 2.167 178.863 176.870 -0.290 0.000 1.119 374 L CA 1.673 56.365 54.840 -0.245 0.000 0.790 374 L CB -0.746 41.361 42.059 0.081 0.000 0.919 374 L HN 0.787 nan 8.230 nan 0.000 0.443 375 W N -1.148 119.886 121.300 -0.443 0.000 2.584 375 W HA -0.041 3.547 4.660 -1.787 0.000 0.264 375 W C 1.734 178.112 176.519 -0.235 0.000 1.264 375 W CA -0.021 57.019 57.345 -0.509 0.000 1.306 375 W CB -0.399 28.587 29.460 -0.790 0.000 1.110 375 W HN 0.133 nan 8.180 nan 0.000 0.606 376 L N 2.409 123.281 121.223 -0.584 0.000 2.168 376 L HA 0.004 3.274 4.340 -1.783 0.000 0.203 376 L C 1.262 177.920 176.870 -0.353 0.000 1.078 376 L CA 2.502 57.036 54.840 -0.510 0.000 0.780 376 L CB -0.534 40.945 42.059 -0.967 0.000 0.939 376 L HN -0.025 nan 8.230 nan 0.000 0.451 377 D N -3.345 116.820 120.400 -0.391 0.000 2.525 377 D HA 0.212 3.782 4.640 -1.783 0.000 0.231 377 D C 0.626 176.761 176.300 -0.274 0.000 1.216 377 D CA 0.017 53.832 54.000 -0.309 0.000 0.813 377 D CB 0.229 40.857 40.800 -0.286 0.000 1.108 377 D HN 0.071 nan 8.370 nan 0.000 0.524 378 S N -0.749 114.825 115.700 -0.210 0.000 2.837 378 S HA 0.628 4.028 4.470 -1.783 0.000 0.314 378 S C -0.947 173.632 174.600 -0.036 0.000 1.098 378 S CA -0.841 57.287 58.200 -0.120 0.000 0.903 378 S CB 0.627 63.779 63.200 -0.079 0.000 1.310 378 S HN 0.081 nan 8.310 nan 0.000 0.581 379 I N 2.133 122.715 120.570 0.020 0.000 2.352 379 I HA 0.339 3.439 4.170 -1.783 0.000 0.290 379 I C -1.040 175.157 176.117 0.134 0.000 1.036 379 I CA 0.127 61.464 61.300 0.061 0.000 1.336 379 I CB 0.577 38.602 38.000 0.041 0.000 1.407 379 I HN 0.486 nan 8.210 nan 0.000 0.497 380 Y N 8.580 128.876 120.300 -0.006 0.000 2.470 380 Y HA 0.554 4.026 4.550 -1.796 0.000 0.341 380 Y C -2.693 173.218 175.900 0.019 0.000 1.021 380 Y CA -2.440 55.677 58.100 0.029 0.000 1.025 380 Y CB 1.949 40.460 38.460 0.086 0.000 1.266 380 Y HN 0.386 nan 8.280 nan 0.000 0.448 381 P HA 0.244 nan 4.420 nan 0.000 0.274 381 P C -2.203 174.971 177.300 -0.210 0.000 1.231 381 P CA -1.376 61.331 63.100 -0.655 0.000 0.790 381 P CB 0.701 31.985 31.700 -0.694 0.000 0.951 382 P HA -0.258 nan 4.420 nan 0.000 0.217 382 P C 0.984 178.255 177.300 -0.048 0.000 1.148 382 P CA 1.399 64.475 63.100 -0.040 0.000 0.828 382 P CB 0.072 31.763 31.700 -0.014 0.000 0.783 383 E N -0.087 120.071 120.200 -0.070 0.000 2.752 383 E HA -0.282 2.997 4.350 -1.783 0.000 0.246 383 E C 1.686 178.264 176.600 -0.036 0.000 1.027 383 E CA 2.847 59.212 56.400 -0.059 0.000 1.521 383 E CB -0.970 28.681 29.700 -0.082 0.000 1.407 383 E HN 0.449 nan 8.360 nan 0.000 0.456 384 K N -0.976 119.405 120.400 -0.032 0.000 2.763 384 K HA 0.277 3.527 4.320 -1.783 0.000 0.207 384 K C -0.773 175.822 176.600 -0.009 0.000 1.532 384 K CA 0.989 57.265 56.287 -0.018 0.000 1.059 384 K CB 0.916 33.405 32.500 -0.018 0.000 1.854 384 K HN 0.083 nan 8.250 nan 0.000 0.497 385 E N -2.415 117.780 120.200 -0.009 0.000 7.245 385 E HA 0.181 3.461 4.350 -1.783 0.000 0.496 385 E C -0.175 176.433 176.600 0.012 0.000 0.655 385 E CA 0.555 56.958 56.400 0.004 0.000 2.065 385 E CB -0.952 28.755 29.700 0.013 0.000 0.908 385 E HN 0.861 nan 8.360 nan 0.000 0.262 386 G N 2.178 110.993 108.800 0.025 0.000 2.278 386 G HA2 -0.246 2.644 3.960 -1.783 0.000 0.210 386 G HA3 -0.246 2.644 3.960 -1.783 0.000 0.210 386 G C -0.184 174.745 174.900 0.049 0.000 1.000 386 G CA 0.189 45.314 45.100 0.042 0.000 0.635 386 G HN 0.358 nan 8.290 nan 0.000 0.495 387 Q N 1.504 121.307 119.800 0.005 0.000 2.267 387 Q HA 0.439 3.709 4.340 -1.783 0.000 0.255 387 Q C -2.438 173.482 176.000 -0.134 0.000 0.923 387 Q CA -1.855 53.922 55.803 -0.043 0.000 0.925 387 Q CB 1.118 29.820 28.738 -0.060 0.000 1.195 387 Q HN 0.076 nan 8.270 nan 0.000 0.417 388 P HA -0.184 nan 4.420 nan 0.000 0.252 388 P C 0.528 177.382 177.300 -0.743 0.000 1.136 388 P CA 1.640 64.263 63.100 -0.795 0.000 0.778 388 P CB -0.029 31.115 31.700 -0.927 0.000 0.722 389 G N 2.518 110.789 108.800 -0.883 0.000 2.231 389 G HA2 -0.206 2.684 3.960 -1.783 0.000 0.206 389 G HA3 -0.206 2.684 3.960 -1.783 0.000 0.206 389 G C 1.034 175.597 174.900 -0.562 0.000 0.996 389 G CA 0.457 44.724 45.100 -1.388 0.000 0.645 389 G HN 0.672 nan 8.290 nan 0.000 0.498 390 A N 1.389 124.046 122.820 -0.272 0.000 1.873 390 A HA 0.502 3.752 4.320 -1.783 0.000 0.211 390 A C 2.152 179.725 177.584 -0.018 0.000 1.218 390 A CA 2.356 54.338 52.037 -0.093 0.000 0.659 390 A CB -1.255 17.726 19.000 -0.032 0.000 0.853 390 A HN 2.297 nan 8.150 nan 0.000 0.466 391 A N -1.325 121.531 122.820 0.061 0.000 2.603 391 A HA 0.263 3.513 4.320 -1.783 0.000 0.235 391 A C 0.989 178.656 177.584 0.139 0.000 1.035 391 A CA 1.216 53.348 52.037 0.158 0.000 0.755 391 A CB -0.108 19.101 19.000 0.349 0.000 0.954 391 A HN 0.607 nan 8.150 nan 0.000 0.511 392 R N 1.361 121.857 120.500 -0.006 0.000 2.646 392 R HA 0.315 3.585 4.340 -1.783 0.000 0.226 392 R C 0.853 176.839 176.300 -0.524 0.000 0.928 392 R CA 0.609 56.645 56.100 -0.107 0.000 1.010 392 R CB 0.805 31.063 30.300 -0.071 0.000 1.516 392 R HN 0.914 nan 8.270 nan 0.000 0.621 393 G N -0.628 107.728 108.800 -0.740 0.000 2.827 393 G HA2 0.257 3.147 3.960 -1.783 0.000 0.296 393 G HA3 0.257 3.147 3.960 -1.783 0.000 0.296 393 G C -1.123 173.377 174.900 -0.666 0.000 1.362 393 G CA -0.392 44.170 45.100 -0.896 0.000 0.809 393 G HN -0.095 nan 8.290 nan 0.000 0.522 394 D N -0.692 119.540 120.400 -0.280 0.000 2.368 394 D HA 0.216 3.785 4.640 -1.783 0.000 0.218 394 D C 0.365 176.655 176.300 -0.015 0.000 1.112 394 D CA -0.028 53.970 54.000 -0.003 0.000 0.834 394 D CB 0.113 41.023 40.800 0.183 0.000 0.953 394 D HN 0.303 nan 8.370 nan 0.000 0.505 395 c N 1.977 120.497 118.600 -0.133 0.000 2.463 395 c HA 0.358 3.858 4.570 -1.783 0.000 0.380 395 c C -1.844 172.179 174.090 -0.112 0.000 1.264 395 c CA -1.502 54.711 56.329 -0.194 0.000 2.161 395 c CB 0.785 43.115 42.510 -0.301 0.000 2.515 395 c HN 0.196 nan 8.230 nan 0.000 0.565 396 P HA 0.044 nan 4.420 nan 0.000 0.267 396 P C 0.961 178.228 177.300 -0.054 0.000 1.201 396 P CA 0.430 63.500 63.100 -0.050 0.000 0.775 396 P CB 0.369 32.044 31.700 -0.042 0.000 0.854 397 T N -2.998 111.540 114.554 -0.027 0.000 3.113 397 T HA -0.117 3.163 4.350 -1.783 0.000 0.263 397 T C 1.277 175.968 174.700 -0.016 0.000 1.143 397 T CA 0.919 63.011 62.100 -0.013 0.000 1.090 397 T CB -0.596 68.275 68.868 0.004 0.000 0.922 397 T HN 0.227 nan 8.240 nan 0.000 0.521 398 D N 2.398 122.783 120.400 -0.025 0.000 2.269 398 D HA -0.015 3.555 4.640 -1.783 0.000 0.208 398 D C 1.139 177.415 176.300 -0.041 0.000 0.963 398 D CA 0.568 54.552 54.000 -0.027 0.000 0.864 398 D CB -0.165 40.619 40.800 -0.026 0.000 0.936 398 D HN 0.647 nan 8.370 nan 0.000 0.505 399 S N -2.154 113.510 115.700 -0.059 0.000 2.614 399 S HA 0.500 3.900 4.470 -1.783 0.000 0.265 399 S C 1.351 175.901 174.600 -0.083 0.000 1.303 399 S CA 0.093 58.244 58.200 -0.082 0.000 1.000 399 S CB 1.669 64.794 63.200 -0.126 0.000 0.935 399 S HN 0.415 nan 8.310 nan 0.000 0.551 400 G N -0.413 108.334 108.800 -0.089 0.000 2.238 400 G HA2 -0.232 2.658 3.960 -1.783 0.000 0.217 400 G HA3 -0.232 2.658 3.960 -1.783 0.000 0.217 400 G C 0.022 174.882 174.900 -0.068 0.000 0.996 400 G CA -0.228 44.815 45.100 -0.095 0.000 0.632 400 G HN 1.297 nan 8.290 nan 0.000 0.503 401 V N 2.918 122.798 119.914 -0.057 0.000 2.434 401 V HA 0.125 3.175 4.120 -1.783 0.000 0.281 401 V C 0.090 176.131 176.094 -0.087 0.000 1.005 401 V CA 0.265 62.525 62.300 -0.066 0.000 1.089 401 V CB 0.795 32.590 31.823 -0.046 0.000 0.978 401 V HN 0.146 nan 8.190 nan 0.000 0.474 402 P HA -0.331 nan 4.420 nan 0.000 0.216 402 P C 1.696 178.949 177.300 -0.078 0.000 1.151 402 P CA 2.594 65.570 63.100 -0.206 0.000 0.953 402 P CB 0.096 31.307 31.700 -0.816 0.000 0.789 403 A N -0.670 122.103 122.820 -0.078 0.000 1.917 403 A HA -0.304 2.946 4.320 -1.783 0.000 0.219 403 A C 2.132 179.696 177.584 -0.035 0.000 1.182 403 A CA 2.253 54.278 52.037 -0.021 0.000 0.633 403 A CB -1.327 17.679 19.000 0.010 0.000 0.819 403 A HN 0.276 nan 8.150 nan 0.000 0.448 404 E N -0.478 119.695 120.200 -0.046 0.000 2.028 404 E HA -0.122 3.158 4.350 -1.783 0.000 0.191 404 E C 2.088 178.636 176.600 -0.087 0.000 0.988 404 E CA 1.539 57.899 56.400 -0.066 0.000 0.799 404 E CB -0.443 29.215 29.700 -0.070 0.000 0.755 404 E HN 0.656 nan 8.360 nan 0.000 0.447 405 V N -0.344 119.541 119.914 -0.049 0.000 2.913 405 V HA -0.124 2.926 4.120 -1.783 0.000 0.260 405 V C 1.367 177.540 176.094 0.132 0.000 1.098 405 V CA 1.538 63.836 62.300 -0.004 0.000 1.121 405 V CB -0.364 31.503 31.823 0.073 0.000 0.714 405 V HN 0.113 nan 8.190 nan 0.000 0.487 406 E N 0.128 120.372 120.200 0.074 0.000 2.476 406 E HA 0.373 3.653 4.350 -1.783 0.000 0.191 406 E C 1.702 178.265 176.600 -0.062 0.000 1.064 406 E CA 0.614 57.001 56.400 -0.022 0.000 0.866 406 E CB 0.351 30.000 29.700 -0.085 0.000 0.952 406 E HN 0.797 nan 8.360 nan 0.000 0.492 407 A N 0.369 123.153 122.820 -0.060 0.000 1.977 407 A HA -0.046 3.204 4.320 -1.783 0.000 0.197 407 A C 1.914 179.422 177.584 -0.127 0.000 1.554 407 A CA -0.119 51.869 52.037 -0.082 0.000 1.037 407 A CB 0.116 19.067 19.000 -0.080 0.000 1.083 407 A HN 0.157 nan 8.150 nan 0.000 0.471 408 Q N -1.193 118.453 119.800 -0.256 0.000 2.163 408 Q HA 0.175 3.445 4.340 -1.783 0.000 0.198 408 Q C 0.018 175.736 176.000 -0.471 0.000 0.954 408 Q CA 0.951 56.455 55.803 -0.500 0.000 0.851 408 Q CB -0.267 27.941 28.738 -0.882 0.000 0.928 408 Q HN 0.559 nan 8.270 nan 0.000 0.459 409 F N 1.617 121.624 119.950 0.096 0.000 2.679 409 F HA 0.376 3.833 4.527 -1.784 0.000 0.354 409 F C -1.791 174.132 175.800 0.205 0.000 1.423 409 F CA -2.356 55.720 58.000 0.126 0.000 1.141 409 F CB 1.183 40.249 39.000 0.111 0.000 1.168 409 F HN -0.041 nan 8.300 nan 0.000 0.530 410 P HA -0.207 nan 4.420 nan 0.000 0.216 410 P C 0.459 177.874 177.300 0.190 0.000 1.154 410 P CA 1.612 64.789 63.100 0.128 0.000 0.865 410 P CB 0.269 31.992 31.700 0.038 0.000 0.789 411 D N -0.469 120.045 120.400 0.189 0.000 2.325 411 D HA 0.210 3.780 4.640 -1.783 0.000 0.234 411 D C 0.797 177.196 176.300 0.165 0.000 1.122 411 D CA 0.029 54.120 54.000 0.152 0.000 0.850 411 D CB -0.447 40.415 40.800 0.103 0.000 0.921 411 D HN 0.153 nan 8.370 nan 0.000 0.513 412 A N 1.228 124.195 122.820 0.244 0.000 2.483 412 A HA 0.313 3.563 4.320 -1.783 0.000 0.238 412 A C 0.516 178.171 177.584 0.118 0.000 1.070 412 A CA -0.032 52.081 52.037 0.126 0.000 0.770 412 A CB 0.379 19.416 19.000 0.061 0.000 1.008 412 A HN 0.220 nan 8.150 nan 0.000 0.497 413 Q N 0.733 120.544 119.800 0.018 0.000 2.462 413 Q HA 0.638 3.908 4.340 -1.783 0.000 0.285 413 Q C -2.046 173.896 176.000 -0.097 0.000 1.035 413 Q CA -0.784 55.024 55.803 0.007 0.000 0.799 413 Q CB 1.780 30.529 28.738 0.018 0.000 1.452 413 Q HN 0.983 nan 8.270 nan 0.000 0.404 414 V N 1.791 121.615 119.914 -0.150 0.000 2.581 414 V HA 0.770 3.820 4.120 -1.783 0.000 0.303 414 V C -0.877 174.979 176.094 -0.397 0.000 1.041 414 V CA -0.288 61.796 62.300 -0.361 0.000 0.907 414 V CB 1.679 33.139 31.823 -0.605 0.000 0.994 414 V HN 0.709 nan 8.190 nan 0.000 0.442 415 V N 4.746 124.409 119.914 -0.417 0.000 2.487 415 V HA 0.727 3.777 4.120 -1.783 0.000 0.298 415 V C -1.216 174.682 176.094 -0.327 0.000 1.028 415 V CA -0.707 61.416 62.300 -0.296 0.000 0.860 415 V CB 1.323 33.062 31.823 -0.141 0.000 0.991 415 V HN 0.928 nan 8.190 nan 0.000 0.427 416 W N 3.767 125.033 121.300 -0.055 0.000 2.469 416 W HA 0.847 4.435 4.660 -1.787 0.000 0.320 416 W C 0.391 176.885 176.519 -0.041 0.000 1.086 416 W CA -0.021 57.283 57.345 -0.068 0.000 1.211 416 W CB 1.743 31.112 29.460 -0.152 0.000 1.298 416 W HN 0.967 nan 8.180 nan 0.000 0.525 417 S N 0.493 116.331 115.700 0.229 0.000 2.643 417 S HA 0.372 3.772 4.470 -1.783 0.000 0.270 417 S C -0.344 174.366 174.600 0.182 0.000 1.166 417 S CA -1.106 57.186 58.200 0.153 0.000 0.815 417 S CB 1.279 64.532 63.200 0.089 0.000 1.139 417 S HN 0.682 nan 8.310 nan 0.000 0.472 418 N N 0.074 118.868 118.700 0.156 0.000 2.699 418 N HA -0.174 3.496 4.740 -1.783 0.000 0.256 418 N C -0.757 174.886 175.510 0.222 0.000 0.993 418 N CA 0.532 53.682 53.050 0.168 0.000 0.759 418 N CB -1.629 36.948 38.487 0.149 0.000 0.906 418 N HN 0.700 nan 8.380 nan 0.000 0.541 419 I N 0.678 121.395 120.570 0.244 0.000 2.692 419 I HA 0.078 3.178 4.170 -1.783 0.000 0.284 419 I C 1.112 177.436 176.117 0.346 0.000 1.159 419 I CA 0.465 61.937 61.300 0.286 0.000 1.423 419 I CB 0.452 38.574 38.000 0.204 0.000 1.380 419 I HN 0.221 nan 8.210 nan 0.000 0.580 420 R N 5.350 126.067 120.500 0.363 0.000 2.774 420 R HA 0.712 3.982 4.340 -1.783 0.000 0.272 420 R C -1.573 175.026 176.300 0.498 0.000 1.000 420 R CA -0.865 55.461 56.100 0.375 0.000 0.906 420 R CB 2.439 32.839 30.300 0.166 0.000 1.227 420 R HN 0.437 nan 8.270 nan 0.000 0.468 421 F N -0.205 119.964 119.950 0.364 0.000 2.672 421 F HA 0.633 4.089 4.527 -1.785 0.000 0.311 421 F C -0.678 175.309 175.800 0.312 0.000 1.113 421 F CA 0.168 58.405 58.000 0.395 0.000 0.996 421 F CB 2.522 41.872 39.000 0.585 0.000 1.286 421 F HN 0.719 nan 8.300 nan 0.000 0.441 422 G N 3.555 112.381 108.800 0.043 0.000 2.313 422 G HA2 0.370 3.260 3.960 -1.783 0.000 0.296 422 G HA3 0.370 3.260 3.960 -1.783 0.000 0.296 422 G C -3.428 171.466 174.900 -0.010 0.000 1.356 422 G CA -0.968 44.220 45.100 0.147 0.000 0.833 422 G HN 0.359 nan 8.290 nan 0.000 0.552 423 P HA 0.215 nan 4.420 nan 0.000 0.267 423 P C 0.351 177.676 177.300 0.043 0.000 1.195 423 P CA -0.046 63.087 63.100 0.056 0.000 0.773 423 P CB 0.395 32.139 31.700 0.073 0.000 0.837 424 I N 1.732 122.335 120.570 0.055 0.000 2.752 424 I HA 0.026 3.126 4.170 -1.783 0.000 0.289 424 I C 1.712 177.879 176.117 0.083 0.000 1.197 424 I CA 1.945 63.286 61.300 0.068 0.000 1.432 424 I CB -0.660 37.386 38.000 0.077 0.000 1.359 424 I HN 0.750 nan 8.210 nan 0.000 0.571 425 G N 3.499 112.367 108.800 0.113 0.000 2.213 425 G HA2 -0.334 2.556 3.960 -1.783 0.000 0.236 425 G HA3 -0.334 2.556 3.960 -1.783 0.000 0.236 425 G C 1.053 176.036 174.900 0.138 0.000 0.991 425 G CA 0.542 45.724 45.100 0.135 0.000 0.629 425 G HN 0.709 nan 8.290 nan 0.000 0.517 426 S N 0.341 116.104 115.700 0.105 0.000 2.421 426 S HA -0.028 3.372 4.470 -1.783 0.000 0.224 426 S C 2.489 177.127 174.600 0.062 0.000 1.035 426 S CA 2.082 60.331 58.200 0.081 0.000 0.953 426 S CB -0.806 62.434 63.200 0.066 0.000 0.810 426 S HN 1.359 nan 8.310 nan 0.000 0.497 427 T N -1.433 113.159 114.554 0.064 0.000 2.803 427 T HA 0.042 3.322 4.350 -1.783 0.000 0.269 427 T C 0.189 174.753 174.700 -0.227 0.000 1.052 427 T CA 0.735 62.801 62.100 -0.055 0.000 1.136 427 T CB -0.621 68.274 68.868 0.045 0.000 0.864 427 T HN 0.566 nan 8.240 nan 0.000 0.467 428 Y N -0.450 119.968 120.300 0.195 0.000 2.581 428 Y HA 0.415 3.895 4.550 -1.783 0.000 0.337 428 Y C -0.786 175.379 175.900 0.441 0.000 1.108 428 Y CA -1.677 56.633 58.100 0.351 0.000 1.033 428 Y CB 1.656 40.323 38.460 0.344 0.000 1.318 428 Y HN -0.119 nan 8.280 nan 0.000 0.459 429 D N 1.815 122.552 120.400 0.562 0.000 2.934 429 D HA 0.239 3.809 4.640 -1.783 0.000 0.237 429 D C -1.217 175.150 176.300 0.112 0.000 1.158 429 D CA 0.477 54.614 54.000 0.229 0.000 0.971 429 D CB -0.587 40.240 40.800 0.046 0.000 1.123 429 D HN 0.216 nan 8.370 nan 0.000 0.467 430 F N 0.000 119.987 119.950 0.062 0.000 2.286 430 F HA 0.000 3.458 4.527 -1.782 0.000 0.279 430 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 430 F CB 0.000 38.820 39.000 -0.300 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574