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 2ijz_1_I DATA FIRST_RESID 9 DATA SEQUENCE LIDFLKASPT PFHATASLAR RLEAAGYRRL DEXXXXXXXX GGRYYVTRND DATA SEQUENCE SSLIAIRLGX XSPLESGFRL VGAHTDSPCL RVKPNPEIAR NGFLQLGVEV DATA SEQUENCE YGGALFAPWF DRDLSLAGRV TFRANGKLES RLVDFRKAIA VIPNLNXXXX DATA SEQUENCE XXXXXXXPIN AQNELPPIIA QLAPGEXXXX XXXXXXXXXX XXXXTADVVL DATA SEQUENCE DYELSFYDTQ SAAVVGLNDE FIAGARLDNL LSCHAGLEAL LNAEGDENCI DATA SEQUENCE LVCTDHEEVG SCSHCGADGP FLEQVLRRLL PEGDAFSRAI QRSLLVSADN DATA SEQUENCE AHGVHPNYAD RHDANHGPAL NGGPVIKINS NQRYATNSET AGFFRHLCQD DATA SEQUENCE SEVPVQSFVT RSDMGCGSTI GPITASQVGV RTVDIGLPTF AMHSIRELAG DATA SEQUENCE SHDLAHLVKV LGAFYASS 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.684 176.870 -0.309 0.000 1.165 9 L CA 0.000 54.536 54.840 -0.506 0.000 0.813 9 L CB 0.000 nan 42.059 nan 0.000 0.961 10 I N -1.622 118.859 120.570 -0.147 0.000 2.720 10 I HA 0.557 4.728 4.170 0.001 0.000 0.287 10 I C 0.452 176.550 176.117 -0.032 0.000 1.090 10 I CA 0.126 61.393 61.300 -0.054 0.000 1.384 10 I CB 1.114 39.124 38.000 0.017 0.000 1.420 10 I HN 0.630 nan 8.210 nan 0.000 0.575 11 D N 2.662 123.070 120.400 0.014 0.000 2.319 11 D HA 0.045 4.686 4.640 0.001 0.000 0.230 11 D C 1.095 177.438 176.300 0.071 0.000 1.094 11 D CA 0.476 54.490 54.000 0.023 0.000 0.856 11 D CB -0.126 40.690 40.800 0.027 0.000 0.915 11 D HN 0.628 nan 8.370 nan 0.000 0.517 12 F N 1.037 120.956 119.950 -0.051 0.000 2.179 12 F HA 0.076 4.603 4.527 0.001 0.000 0.292 12 F C 1.693 177.463 175.800 -0.050 0.000 1.089 12 F CA 0.678 58.653 58.000 -0.043 0.000 1.295 12 F CB -0.014 38.962 39.000 -0.041 0.000 1.041 12 F HN -0.012 nan 8.300 nan 0.000 0.487 13 L N -0.634 120.558 121.223 -0.051 0.000 2.492 13 L HA 0.145 4.486 4.340 0.001 0.000 0.223 13 L C 1.934 178.713 176.870 -0.152 0.000 1.132 13 L CA 0.937 55.683 54.840 -0.157 0.000 0.850 13 L CB -0.538 41.494 42.059 -0.046 0.000 0.966 13 L HN 0.046 nan 8.230 nan 0.000 0.454 14 K N 1.739 122.075 120.400 -0.105 0.000 2.228 14 K HA 0.132 4.453 4.320 0.001 0.000 0.202 14 K C 1.590 178.142 176.600 -0.080 0.000 1.051 14 K CA 1.201 57.439 56.287 -0.080 0.000 0.960 14 K CB -0.120 32.348 32.500 -0.053 0.000 0.743 14 K HN 0.401 nan 8.250 nan 0.000 0.458 15 A N -0.202 122.547 122.820 -0.117 0.000 2.476 15 A HA 0.206 4.526 4.320 0.001 0.000 0.263 15 A C 1.016 178.491 177.584 -0.180 0.000 1.342 15 A CA 0.125 52.091 52.037 -0.117 0.000 0.926 15 A CB -0.213 18.727 19.000 -0.099 0.000 1.019 15 A HN 0.254 nan 8.150 nan 0.000 0.515 16 S N 0.542 116.125 115.700 -0.196 0.000 2.591 16 S HA 0.075 4.546 4.470 0.001 0.000 0.235 16 S C -0.775 173.737 174.600 -0.147 0.000 1.074 16 S CA 0.600 58.674 58.200 -0.210 0.000 0.925 16 S CB -0.366 62.669 63.200 -0.275 0.000 0.818 16 S HN 0.550 nan 8.310 nan 0.000 0.535 17 P HA 0.087 nan 4.420 nan 0.000 0.231 17 P C 0.924 178.143 177.300 -0.136 0.000 1.168 17 P CA 1.041 64.023 63.100 -0.196 0.000 0.779 17 P CB -0.287 31.274 31.700 -0.231 0.000 0.844 18 T N 1.441 115.995 114.554 0.001 0.000 2.643 18 T HA -0.042 4.309 4.350 0.001 0.000 0.264 18 T C -0.648 174.088 174.700 0.060 0.000 1.045 18 T CA 2.267 64.420 62.100 0.087 0.000 1.155 18 T CB -1.793 67.105 68.868 0.050 0.000 0.863 18 T HN 0.254 nan 8.240 nan 0.000 0.420 19 P HA 0.063 nan 4.420 nan 0.000 0.225 19 P C 1.125 178.434 177.300 0.016 0.000 1.156 19 P CA 0.419 63.525 63.100 0.010 0.000 0.787 19 P CB -0.143 31.550 31.700 -0.011 0.000 0.802 20 F N 0.466 120.325 119.950 -0.151 0.000 2.113 20 F HA -0.189 4.338 4.527 0.001 0.000 0.297 20 F C 2.161 177.877 175.800 -0.141 0.000 1.103 20 F CA 1.776 59.663 58.000 -0.190 0.000 1.248 20 F CB -0.942 37.886 39.000 -0.287 0.000 0.999 20 F HN -0.010 nan 8.300 nan 0.000 0.475 21 H N -0.566 118.446 119.070 -0.098 0.000 2.422 21 H HA -0.070 4.487 4.556 0.001 0.000 0.298 21 H C 2.323 177.542 175.328 -0.181 0.000 1.098 21 H CA 0.955 56.896 56.048 -0.179 0.000 1.315 21 H CB -0.277 29.469 29.762 -0.027 0.000 1.382 21 H HN 0.384 nan 8.280 nan 0.000 0.523 22 A N 0.341 123.157 122.820 -0.007 0.000 1.930 22 A HA -0.176 4.144 4.320 0.001 0.000 0.217 22 A C 2.457 179.984 177.584 -0.094 0.000 1.175 22 A CA 1.866 53.882 52.037 -0.035 0.000 0.627 22 A CB -0.769 18.224 19.000 -0.012 0.000 0.815 22 A HN 0.571 nan 8.150 nan 0.000 0.443 23 T N -2.991 111.470 114.554 -0.155 0.000 2.978 23 T HA 0.350 4.700 4.350 0.001 0.000 0.262 23 T C 1.275 175.805 174.700 -0.284 0.000 1.063 23 T CA 0.826 62.814 62.100 -0.186 0.000 1.140 23 T CB -0.242 68.527 68.868 -0.165 0.000 0.886 23 T HN 0.571 nan 8.240 nan 0.000 0.470 24 A N 2.222 124.759 122.820 -0.471 0.000 3.105 24 A HA 0.522 4.842 4.320 0.001 0.000 0.272 24 A C 2.025 179.454 177.584 -0.258 0.000 1.466 24 A CA 0.163 51.884 52.037 -0.527 0.000 1.101 24 A CB -0.901 17.407 19.000 -1.154 0.000 1.065 24 A HN 0.578 nan 8.150 nan 0.000 0.643 25 S N -0.647 114.947 115.700 -0.176 0.000 2.399 25 S HA 0.007 4.478 4.470 0.001 0.000 0.231 25 S C 0.651 175.188 174.600 -0.105 0.000 1.022 25 S CA 0.984 59.115 58.200 -0.115 0.000 0.983 25 S CB -0.312 62.826 63.200 -0.103 0.000 0.803 25 S HN 0.498 nan 8.310 nan 0.000 0.480 26 L N -1.102 120.055 121.223 -0.110 0.000 2.170 26 L HA 0.827 5.167 4.340 0.001 0.000 0.247 26 L C 1.278 178.121 176.870 -0.045 0.000 1.078 26 L CA 0.019 54.809 54.840 -0.083 0.000 0.936 26 L CB 0.544 42.537 42.059 -0.111 0.000 1.528 26 L HN -0.034 nan 8.230 nan 0.000 0.455 27 A N -0.009 122.809 122.820 -0.005 0.000 1.898 27 A HA -0.098 4.223 4.320 0.001 0.000 0.216 27 A C 1.879 179.489 177.584 0.043 0.000 1.181 27 A CA 1.769 53.833 52.037 0.046 0.000 0.620 27 A CB -0.585 18.468 19.000 0.087 0.000 0.819 27 A HN 0.736 nan 8.150 nan 0.000 0.442 28 R N -1.808 118.711 120.500 0.031 0.000 2.210 28 R HA 0.136 4.476 4.340 0.001 0.000 0.203 28 R C 1.664 177.972 176.300 0.013 0.000 1.010 28 R CA 0.381 56.507 56.100 0.043 0.000 1.008 28 R CB -0.167 30.166 30.300 0.055 0.000 0.923 28 R HN 0.174 nan 8.270 nan 0.000 0.469 29 R N 1.080 121.558 120.500 -0.037 0.000 2.153 29 R HA 0.045 4.385 4.340 0.001 0.000 0.218 29 R C 2.112 178.329 176.300 -0.138 0.000 1.072 29 R CA 0.579 56.628 56.100 -0.084 0.000 0.990 29 R CB -0.550 29.685 30.300 -0.109 0.000 0.889 29 R HN 0.314 nan 8.270 nan 0.000 0.452 30 L N 0.987 122.137 121.223 -0.123 0.000 2.072 30 L HA -0.142 4.198 4.340 0.001 0.000 0.205 30 L C 2.337 179.202 176.870 -0.009 0.000 1.079 30 L CA 1.425 56.178 54.840 -0.146 0.000 0.752 30 L CB -0.116 41.912 42.059 -0.051 0.000 0.906 30 L HN 0.043 nan 8.230 nan 0.000 0.436 31 E N -0.006 120.218 120.200 0.039 0.000 2.077 31 E HA -0.231 4.120 4.350 0.001 0.000 0.193 31 E C 2.025 178.684 176.600 0.098 0.000 0.989 31 E CA 1.554 58.021 56.400 0.111 0.000 0.800 31 E CB -0.138 29.648 29.700 0.142 0.000 0.746 31 E HN 0.553 nan 8.360 nan 0.000 0.452 32 A N 0.622 123.438 122.820 -0.006 0.000 1.877 32 A HA -0.037 4.284 4.320 0.001 0.000 0.216 32 A C 2.388 179.690 177.584 -0.469 0.000 1.186 32 A CA 1.902 53.795 52.037 -0.240 0.000 0.620 32 A CB -0.935 18.001 19.000 -0.106 0.000 0.822 32 A HN 0.375 nan 8.150 nan 0.000 0.443 33 A N -0.675 122.007 122.820 -0.231 0.000 2.119 33 A HA 0.258 4.579 4.320 0.001 0.000 0.217 33 A C 2.199 179.794 177.584 0.018 0.000 1.153 33 A CA 1.534 53.489 52.037 -0.137 0.000 0.692 33 A CB -1.007 17.893 19.000 -0.166 0.000 0.799 33 A HN 0.631 nan 8.150 nan 0.000 0.458 34 G N -0.159 108.652 108.800 0.019 0.000 2.434 34 G HA2 -0.189 3.771 3.960 0.001 0.000 0.214 34 G HA3 -0.189 3.771 3.960 0.001 0.000 0.214 34 G C 1.480 176.326 174.900 -0.089 0.000 1.202 34 G CA 1.185 46.317 45.100 0.053 0.000 0.788 34 G HN 0.830 nan 8.290 nan 0.000 0.539 35 Y N -0.007 120.199 120.300 -0.156 0.000 2.457 35 Y HA 0.321 4.871 4.550 0.001 0.000 0.292 35 Y C 2.654 178.453 175.900 -0.168 0.000 1.125 35 Y CA 0.440 58.330 58.100 -0.350 0.000 1.254 35 Y CB -0.139 38.020 38.460 -0.501 0.000 1.012 35 Y HN -0.009 nan 8.280 nan 0.000 0.555 36 R N 0.466 120.707 120.500 -0.431 0.000 2.115 36 R HA -0.083 4.258 4.340 0.001 0.000 0.230 36 R C 2.378 178.627 176.300 -0.086 0.000 1.111 36 R CA 1.394 57.353 56.100 -0.235 0.000 0.976 36 R CB -0.165 29.960 30.300 -0.291 0.000 0.870 36 R HN 0.378 nan 8.270 nan 0.000 0.445 37 R N 0.455 120.901 120.500 -0.090 0.000 2.146 37 R HA 0.034 4.375 4.340 0.001 0.000 0.206 37 R C 0.449 176.717 176.300 -0.054 0.000 1.049 37 R CA 0.196 56.260 56.100 -0.060 0.000 1.029 37 R CB 0.072 30.329 30.300 -0.073 0.000 0.949 37 R HN 0.033 nan 8.270 nan 0.000 0.471 38 L N 3.946 125.120 121.223 -0.082 0.000 2.376 38 L HA 0.097 4.437 4.340 0.001 0.000 0.250 38 L C -1.561 175.282 176.870 -0.045 0.000 1.335 38 L CA 0.429 55.216 54.840 -0.088 0.000 1.214 38 L CB -0.236 41.736 42.059 -0.146 0.000 1.395 38 L HN 0.172 nan 8.230 nan 0.000 0.424 39 D N 2.626 123.040 120.400 0.024 0.000 2.688 39 D HA 0.238 4.878 4.640 0.001 0.000 0.210 39 D C -0.743 175.591 176.300 0.057 0.000 1.333 39 D CA -0.504 53.555 54.000 0.098 0.000 0.920 39 D CB 1.002 41.909 40.800 0.178 0.000 1.554 39 D HN 0.091 nan 8.370 nan 0.000 0.579 50 G N 0.176 108.900 108.800 -0.125 0.000 2.502 50 G HA2 0.643 4.604 3.960 0.001 0.000 0.305 50 G HA3 0.643 4.604 3.960 0.001 0.000 0.305 50 G C 0.292 174.928 174.900 -0.440 0.000 1.190 50 G CA -0.827 44.011 45.100 -0.437 0.000 0.933 50 G HN 0.692 nan 8.290 nan 0.000 0.503 51 R N -1.248 118.824 120.500 -0.714 0.000 2.522 51 R HA 0.231 4.572 4.340 0.001 0.000 0.373 51 R C -1.194 174.983 176.300 -0.206 0.000 1.062 51 R CA -0.832 55.077 56.100 -0.318 0.000 1.167 51 R CB -1.202 28.992 30.300 -0.177 0.000 1.378 51 R HN 0.404 nan 8.270 nan 0.000 0.662 52 Y N 1.069 121.414 120.300 0.075 0.000 2.299 52 Y HA 0.483 5.033 4.550 0.001 0.000 0.335 52 Y C 0.490 176.471 175.900 0.135 0.000 1.287 52 Y CA -0.742 57.380 58.100 0.038 0.000 1.424 52 Y CB 0.419 38.864 38.460 -0.026 0.000 1.326 52 Y HN 0.256 nan 8.280 nan 0.000 0.567 53 Y N -2.728 117.685 120.300 0.188 0.000 2.571 53 Y HA 0.775 5.326 4.550 0.001 0.000 0.341 53 Y C -1.883 174.058 175.900 0.068 0.000 1.076 53 Y CA -1.859 56.309 58.100 0.113 0.000 1.029 53 Y CB 0.652 39.166 38.460 0.090 0.000 1.308 53 Y HN 0.326 nan 8.280 nan 0.000 0.461 54 V N 2.211 122.246 119.914 0.201 0.000 2.513 54 V HA 0.436 4.556 4.120 0.001 0.000 0.299 54 V C -0.049 176.138 176.094 0.154 0.000 1.035 54 V CA -0.156 62.198 62.300 0.090 0.000 0.889 54 V CB 1.533 33.385 31.823 0.049 0.000 0.988 54 V HN 1.095 nan 8.190 nan 0.000 0.440 55 T N 1.528 116.136 114.554 0.090 0.000 3.038 55 T HA 0.167 4.518 4.350 0.001 0.000 0.244 55 T C 1.433 176.157 174.700 0.039 0.000 1.016 55 T CA 0.493 62.647 62.100 0.090 0.000 1.098 55 T CB 0.150 69.052 68.868 0.056 0.000 0.954 55 T HN 0.677 nan 8.240 nan 0.000 0.469 56 R N 0.955 121.458 120.500 0.004 0.000 3.692 56 R HA -0.327 4.014 4.340 0.001 0.000 0.302 56 R C 1.185 177.472 176.300 -0.022 0.000 0.595 56 R CA 2.213 58.302 56.100 -0.017 0.000 1.154 56 R CB -1.551 28.736 30.300 -0.022 0.000 0.832 56 R HN 0.428 nan 8.270 nan 0.000 0.575 57 N N 1.171 119.861 118.700 -0.017 0.000 2.461 57 N HA -0.078 4.662 4.740 0.001 0.000 0.188 57 N C -0.688 174.814 175.510 -0.014 0.000 1.134 57 N CA 1.114 54.146 53.050 -0.031 0.000 0.878 57 N CB 0.135 38.600 38.487 -0.035 0.000 0.972 57 N HN 0.381 nan 8.380 nan 0.000 0.456 58 D N -0.611 119.798 120.400 0.016 0.000 2.981 58 D HA -0.128 4.513 4.640 0.001 0.000 0.223 58 D C -0.020 176.324 176.300 0.072 0.000 1.151 58 D CA 0.782 54.812 54.000 0.049 0.000 0.827 58 D CB -1.377 39.444 40.800 0.036 0.000 1.101 58 D HN 0.278 nan 8.370 nan 0.000 0.426 59 S N -1.768 113.976 115.700 0.072 0.000 2.546 59 S HA 0.091 4.561 4.470 0.001 0.000 0.282 59 S C 0.217 174.884 174.600 0.110 0.000 1.074 59 S CA -0.175 58.080 58.200 0.092 0.000 1.254 59 S CB 1.153 64.405 63.200 0.086 0.000 1.103 59 S HN 0.106 nan 8.310 nan 0.000 0.589 60 S N 2.219 117.978 115.700 0.098 0.000 2.520 60 S HA 0.612 5.083 4.470 0.001 0.000 0.324 60 S C -1.011 173.652 174.600 0.105 0.000 1.069 60 S CA -0.385 57.884 58.200 0.114 0.000 1.121 60 S CB 1.358 64.613 63.200 0.091 0.000 0.971 60 S HN 0.286 nan 8.310 nan 0.000 0.463 61 L N 4.691 125.982 121.223 0.113 0.000 2.317 61 L HA 0.657 4.998 4.340 0.001 0.000 0.281 61 L C -1.116 175.833 176.870 0.132 0.000 1.024 61 L CA -0.328 54.589 54.840 0.128 0.000 0.810 61 L CB 0.936 43.064 42.059 0.116 0.000 1.240 61 L HN 0.596 nan 8.230 nan 0.000 0.427 62 I N 5.011 125.678 120.570 0.161 0.000 2.439 62 I HA 0.478 4.649 4.170 0.001 0.000 0.283 62 I C -0.383 175.852 176.117 0.197 0.000 1.023 62 I CA -0.541 60.859 61.300 0.167 0.000 1.100 62 I CB 1.797 39.892 38.000 0.159 0.000 1.238 62 I HN 0.708 nan 8.210 nan 0.000 0.445 63 A N 8.007 130.931 122.820 0.174 0.000 2.294 63 A HA 0.759 5.080 4.320 0.001 0.000 0.316 63 A C -0.483 177.195 177.584 0.158 0.000 1.359 63 A CA -0.283 51.864 52.037 0.182 0.000 0.956 63 A CB -0.172 18.897 19.000 0.115 0.000 1.155 63 A HN 0.599 nan 8.150 nan 0.000 0.544 64 I N 2.231 122.913 120.570 0.187 0.000 2.392 64 I HA 0.549 4.720 4.170 0.001 0.000 0.295 64 I C 0.571 176.766 176.117 0.130 0.000 0.985 64 I CA -0.332 61.082 61.300 0.190 0.000 1.221 64 I CB 1.301 39.449 38.000 0.246 0.000 1.366 64 I HN 0.620 nan 8.210 nan 0.000 0.467 65 R N 6.704 127.259 120.500 0.092 0.000 2.532 65 R HA 0.614 4.954 4.340 0.001 0.000 0.297 65 R C -1.923 174.386 176.300 0.015 0.000 0.984 65 R CA -0.592 55.508 56.100 -0.000 0.000 0.884 65 R CB 1.377 31.634 30.300 -0.071 0.000 1.182 65 R HN 0.695 nan 8.270 nan 0.000 0.442 66 L N 2.547 123.766 121.223 -0.006 0.000 2.360 66 L HA 0.733 5.073 4.340 0.001 0.000 0.271 66 L C 0.845 177.695 176.870 -0.035 0.000 1.057 66 L CA -0.696 54.144 54.840 0.001 0.000 0.803 66 L CB 1.942 44.027 42.059 0.044 0.000 1.207 66 L HN 0.823 nan 8.230 nan 0.000 0.445 71 P HA 0.259 nan 4.420 nan 0.000 0.262 71 P C 0.961 178.222 177.300 -0.064 0.000 1.647 71 P CA 0.061 63.111 63.100 -0.083 0.000 0.865 71 P CB -0.199 31.456 31.700 -0.075 0.000 1.834 72 L N 0.089 121.279 121.223 -0.056 0.000 3.572 72 L HA -0.348 3.992 4.340 0.001 0.000 0.053 72 L C 1.353 178.206 176.870 -0.028 0.000 4.349 72 L CA 2.717 57.546 54.840 -0.019 0.000 0.629 72 L CB -1.228 40.832 42.059 0.002 0.000 3.504 72 L HN 0.325 nan 8.230 nan 0.000 0.812 73 E N -0.569 119.613 120.200 -0.029 0.000 2.403 73 E HA 0.146 4.496 4.350 0.001 0.000 0.188 73 E C 1.465 178.041 176.600 -0.039 0.000 1.056 73 E CA 0.801 57.186 56.400 -0.025 0.000 0.892 73 E CB 0.471 30.163 29.700 -0.013 0.000 1.049 73 E HN 0.541 nan 8.360 nan 0.000 0.465 74 S N 0.067 115.725 115.700 -0.069 0.000 2.492 74 S HA 0.316 4.786 4.470 0.001 0.000 0.218 74 S C 1.011 175.553 174.600 -0.098 0.000 1.016 74 S CA 0.743 58.893 58.200 -0.082 0.000 0.916 74 S CB -0.136 62.999 63.200 -0.108 0.000 0.791 74 S HN 0.624 nan 8.310 nan 0.000 0.513 75 G N 0.315 109.044 108.800 -0.119 0.000 2.741 75 G HA2 -0.192 3.769 3.960 0.001 0.000 0.222 75 G HA3 -0.192 3.769 3.960 0.001 0.000 0.222 75 G C -0.583 174.206 174.900 -0.185 0.000 1.364 75 G CA -0.304 44.745 45.100 -0.084 0.000 0.866 75 G HN 0.388 nan 8.290 nan 0.000 0.555 76 F N -0.147 119.800 119.950 -0.005 0.000 2.575 76 F HA 0.769 5.296 4.527 0.001 0.000 0.330 76 F C 1.082 176.904 175.800 0.036 0.000 1.056 76 F CA -0.927 57.086 58.000 0.021 0.000 0.964 76 F CB 1.991 41.010 39.000 0.032 0.000 1.258 76 F HN 0.251 nan 8.300 nan 0.000 0.484 77 R N 3.068 123.760 120.500 0.320 0.000 2.868 77 R HA 0.333 4.673 4.340 0.001 0.000 0.289 77 R C -1.425 175.144 176.300 0.448 0.000 1.443 77 R CA -0.516 55.723 56.100 0.231 0.000 1.651 77 R CB -0.076 30.164 30.300 -0.100 0.000 1.242 77 R HN 0.458 nan 8.270 nan 0.000 0.621 78 L N 0.400 121.857 121.223 0.390 0.000 2.439 78 L HA 0.413 4.753 4.340 0.001 0.000 0.269 78 L C 0.557 177.588 176.870 0.268 0.000 1.179 78 L CA -0.081 54.919 54.840 0.267 0.000 0.828 78 L CB 0.796 42.906 42.059 0.085 0.000 1.106 78 L HN -0.007 nan 8.230 nan 0.000 0.467 79 V N 0.980 121.010 119.914 0.193 0.000 3.023 79 V HA 0.922 5.043 4.120 0.001 0.000 0.294 79 V C -0.698 175.438 176.094 0.071 0.000 1.324 79 V CA 0.312 62.657 62.300 0.075 0.000 0.979 79 V CB 1.964 33.829 31.823 0.071 0.000 1.093 79 V HN 0.911 nan 8.190 nan 0.000 0.434 80 G N 3.227 112.031 108.800 0.005 0.000 2.547 80 G HA2 0.972 4.933 3.960 0.001 0.000 0.291 80 G HA3 0.972 4.933 3.960 0.001 0.000 0.291 80 G C -1.226 173.645 174.900 -0.049 0.000 1.471 80 G CA 0.009 45.106 45.100 -0.005 0.000 0.798 80 G HN 1.901 nan 8.290 nan 0.000 0.504 81 A N 0.109 122.854 122.820 -0.126 0.000 2.589 81 A HA 0.790 5.111 4.320 0.001 0.000 0.296 81 A C -0.504 176.950 177.584 -0.218 0.000 1.062 81 A CA -0.551 51.405 52.037 -0.136 0.000 0.686 81 A CB 0.722 19.649 19.000 -0.121 0.000 1.282 81 A HN 2.023 nan 8.150 nan 0.000 0.404 82 H N -0.413 118.632 119.070 -0.042 0.000 2.671 82 H HA 0.538 5.094 4.556 0.001 0.000 0.372 82 H C 1.149 176.508 175.328 0.052 0.000 1.227 82 H CA 0.398 56.476 56.048 0.049 0.000 1.426 82 H CB 0.440 30.337 29.762 0.224 0.000 1.480 82 H HN 0.594 nan 8.280 nan 0.000 0.611 83 T N -2.157 112.524 114.554 0.211 0.000 3.033 83 T HA -0.025 4.326 4.350 0.001 0.000 0.248 83 T C 0.544 175.360 174.700 0.194 0.000 1.040 83 T CA 0.157 62.347 62.100 0.150 0.000 1.133 83 T CB -0.331 68.617 68.868 0.132 0.000 0.895 83 T HN 0.817 nan 8.240 nan 0.000 0.465 84 D N 2.706 123.281 120.400 0.291 0.000 2.360 84 D HA 0.340 4.981 4.640 0.001 0.000 0.242 84 D C -0.285 176.166 176.300 0.253 0.000 1.184 84 D CA -0.280 53.871 54.000 0.252 0.000 0.930 84 D CB 1.165 42.137 40.800 0.287 0.000 1.161 84 D HN 0.499 nan 8.370 nan 0.000 0.447 85 S N -1.131 114.665 115.700 0.160 0.000 2.536 85 S HA 0.491 4.962 4.470 0.001 0.000 0.271 85 S C -3.104 171.507 174.600 0.019 0.000 1.134 85 S CA -1.492 56.741 58.200 0.054 0.000 0.897 85 S CB 1.480 64.697 63.200 0.028 0.000 1.094 85 S HN 0.204 nan 8.310 nan 0.000 0.473 86 P HA 0.166 nan 4.420 nan 0.000 0.255 86 P C 0.002 177.301 177.300 -0.002 0.000 1.173 86 P CA 0.085 63.113 63.100 -0.120 0.000 0.780 86 P CB -0.616 30.954 31.700 -0.216 0.000 0.758 87 C N 2.353 121.701 119.300 0.080 0.000 3.311 87 C HA 0.636 5.097 4.460 0.001 0.000 0.366 87 C C -1.150 173.858 174.990 0.029 0.000 1.694 87 C CA -1.057 57.982 59.018 0.036 0.000 1.244 87 C CB 0.332 28.075 27.740 0.004 0.000 2.038 87 C HN 0.200 nan 8.230 nan 0.000 0.436 88 L N 2.066 123.262 121.223 -0.045 0.000 2.272 88 L HA 0.570 4.911 4.340 0.001 0.000 0.284 88 L C 0.325 177.118 176.870 -0.129 0.000 1.045 88 L CA 0.188 54.982 54.840 -0.077 0.000 0.842 88 L CB 0.324 42.316 42.059 -0.110 0.000 1.224 88 L HN 0.704 nan 8.230 nan 0.000 0.430 89 R N 2.509 122.932 120.500 -0.127 0.000 2.267 89 R HA 0.435 4.775 4.340 0.001 0.000 0.319 89 R C -0.876 175.332 176.300 -0.154 0.000 1.067 89 R CA -0.345 55.630 56.100 -0.208 0.000 0.936 89 R CB 0.602 30.714 30.300 -0.312 0.000 1.006 89 R HN 0.360 nan 8.270 nan 0.000 0.452 90 V N 5.550 125.384 119.914 -0.134 0.000 2.572 90 V HA 0.082 4.203 4.120 0.001 0.000 0.291 90 V C 0.749 176.807 176.094 -0.059 0.000 1.039 90 V CA -0.167 62.086 62.300 -0.077 0.000 1.055 90 V CB 0.651 32.458 31.823 -0.027 0.000 0.969 90 V HN 0.762 nan 8.190 nan 0.000 0.482 91 K N 5.228 125.604 120.400 -0.040 0.000 2.187 91 K HA 0.139 4.460 4.320 0.001 0.000 0.247 91 K C -1.446 175.149 176.600 -0.007 0.000 1.019 91 K CA -1.000 55.271 56.287 -0.027 0.000 0.893 91 K CB 0.034 32.525 32.500 -0.014 0.000 1.025 91 K HN 0.371 nan 8.250 nan 0.000 0.500 92 P HA -0.223 nan 4.420 nan 0.000 0.209 92 P C -0.358 176.953 177.300 0.018 0.000 1.167 92 P CA 1.562 64.669 63.100 0.012 0.000 0.941 92 P CB 0.184 31.891 31.700 0.012 0.000 0.787 93 N N -1.487 117.224 118.700 0.017 0.000 2.750 93 N HA 0.176 4.916 4.740 0.001 0.000 0.253 93 N C -2.586 172.935 175.510 0.019 0.000 1.408 93 N CA -0.676 52.391 53.050 0.027 0.000 0.780 93 N CB 1.321 39.810 38.487 0.004 0.000 1.191 93 N HN 0.158 nan 8.380 nan 0.000 0.511 94 P HA 0.232 nan 4.420 nan 0.000 0.205 94 P C -0.554 176.775 177.300 0.048 0.000 1.858 94 P CA -0.182 62.937 63.100 0.030 0.000 0.998 94 P CB 0.164 31.880 31.700 0.025 0.000 1.875 95 E N 1.819 122.043 120.200 0.040 0.000 2.029 95 E HA 0.173 4.523 4.350 0.001 0.000 0.276 95 E C 0.141 176.765 176.600 0.040 0.000 1.163 95 E CA 0.010 56.443 56.400 0.054 0.000 0.909 95 E CB 0.592 30.308 29.700 0.027 0.000 1.046 95 E HN 0.474 nan 8.360 nan 0.000 0.406 96 I N 2.076 122.681 120.570 0.057 0.000 2.371 96 I HA 0.267 4.437 4.170 0.001 0.000 0.282 96 I C 0.085 176.240 176.117 0.064 0.000 1.031 96 I CA -0.705 60.626 61.300 0.052 0.000 1.180 96 I CB 1.398 39.430 38.000 0.053 0.000 1.336 96 I HN 0.271 nan 8.210 nan 0.000 0.467 97 A N 7.538 130.386 122.820 0.046 0.000 2.341 97 A HA 0.667 4.988 4.320 0.001 0.000 0.326 97 A C -0.071 177.526 177.584 0.022 0.000 1.402 97 A CA -0.460 51.600 52.037 0.039 0.000 0.957 97 A CB 0.155 19.167 19.000 0.021 0.000 1.151 97 A HN 0.728 nan 8.150 nan 0.000 0.533 98 R N 2.449 122.973 120.500 0.041 0.000 2.621 98 R HA 0.373 4.714 4.340 0.001 0.000 0.292 98 R C -0.458 175.805 176.300 -0.062 0.000 0.969 98 R CA -0.859 55.254 56.100 0.022 0.000 0.887 98 R CB 1.177 31.525 30.300 0.080 0.000 1.180 98 R HN 0.792 nan 8.270 nan 0.000 0.450 99 N N 1.236 119.837 118.700 -0.165 0.000 2.714 99 N HA -0.214 4.527 4.740 0.001 0.000 0.250 99 N C 0.606 175.574 175.510 -0.903 0.000 1.117 99 N CA 1.568 54.380 53.050 -0.397 0.000 0.719 99 N CB -0.965 37.386 38.487 -0.227 0.000 1.081 99 N HN 1.130 nan 8.380 nan 0.000 0.557 100 G N -1.800 106.668 108.800 -0.554 0.000 2.159 100 G HA2 -0.320 3.641 3.960 0.001 0.000 0.256 100 G HA3 -0.320 3.641 3.960 0.001 0.000 0.256 100 G C -0.059 174.595 174.900 -0.410 0.000 0.977 100 G CA 0.425 45.236 45.100 -0.482 0.000 0.652 100 G HN 0.459 nan 8.290 nan 0.000 0.531 101 F N -0.294 119.661 119.950 0.008 0.000 2.469 101 F HA 0.682 5.209 4.527 0.001 0.000 0.332 101 F C 0.578 176.387 175.800 0.014 0.000 1.103 101 F CA -1.251 56.753 58.000 0.007 0.000 0.979 101 F CB 1.696 40.701 39.000 0.008 0.000 1.137 101 F HN 0.011 nan 8.300 nan 0.000 0.463 102 L N 3.601 124.939 121.223 0.192 0.000 2.292 102 L HA 0.399 4.740 4.340 0.001 0.000 0.284 102 L C -0.686 176.263 176.870 0.131 0.000 1.065 102 L CA -0.112 54.804 54.840 0.126 0.000 0.806 102 L CB 0.985 43.098 42.059 0.090 0.000 1.175 102 L HN 0.696 nan 8.230 nan 0.000 0.431 103 Q N 4.827 124.700 119.800 0.123 0.000 2.423 103 Q HA 0.556 4.897 4.340 0.001 0.000 0.278 103 Q C -1.508 174.562 176.000 0.116 0.000 1.097 103 Q CA -0.836 55.038 55.803 0.119 0.000 0.809 103 Q CB 3.077 31.874 28.738 0.098 0.000 1.391 103 Q HN 0.554 nan 8.270 nan 0.000 0.428 104 L N 1.363 122.661 121.223 0.125 0.000 2.345 104 L HA 0.467 4.808 4.340 0.001 0.000 0.274 104 L C 0.442 177.334 176.870 0.037 0.000 0.999 104 L CA -0.786 54.113 54.840 0.097 0.000 0.849 104 L CB 1.523 43.666 42.059 0.138 0.000 1.220 104 L HN 0.723 nan 8.230 nan 0.000 0.422 105 G N 2.678 111.492 108.800 0.024 0.000 2.353 105 G HA2 0.359 4.320 3.960 0.001 0.000 0.239 105 G HA3 0.359 4.320 3.960 0.001 0.000 0.239 105 G C -0.118 174.768 174.900 -0.023 0.000 1.295 105 G CA -0.123 44.976 45.100 -0.000 0.000 0.884 105 G HN 0.441 nan 8.290 nan 0.000 0.537 106 V N 0.097 119.986 119.914 -0.041 0.000 2.823 106 V HA 0.654 4.775 4.120 0.001 0.000 0.312 106 V C -0.260 175.806 176.094 -0.046 0.000 1.072 106 V CA -1.386 60.877 62.300 -0.060 0.000 0.937 106 V CB 2.049 33.818 31.823 -0.091 0.000 1.013 106 V HN 0.757 nan 8.190 nan 0.000 0.430 107 E N 1.553 121.725 120.200 -0.046 0.000 2.266 107 E HA 0.466 4.817 4.350 0.001 0.000 0.277 107 E C -0.715 175.886 176.600 0.002 0.000 1.018 107 E CA -0.821 55.567 56.400 -0.020 0.000 0.840 107 E CB 2.192 31.879 29.700 -0.022 0.000 1.082 107 E HN 0.642 nan 8.360 nan 0.000 0.395 108 V N 3.994 123.917 119.914 0.014 0.000 2.055 108 V HA -0.026 4.095 4.120 0.001 0.000 0.248 108 V C -0.409 175.710 176.094 0.042 0.000 1.476 108 V CA -0.177 62.133 62.300 0.017 0.000 1.417 108 V CB -1.564 30.261 31.823 0.003 0.000 1.465 108 V HN 0.518 nan 8.190 nan 0.000 0.502 109 Y N 3.646 123.904 120.300 -0.071 0.000 2.436 109 Y HA 0.514 5.065 4.550 0.001 0.000 0.336 109 Y C 1.070 176.931 175.900 -0.064 0.000 1.049 109 Y CA 1.252 59.307 58.100 -0.076 0.000 1.294 109 Y CB 0.397 38.790 38.460 -0.111 0.000 1.179 109 Y HN 0.770 nan 8.280 nan 0.000 0.520 110 G N 3.707 112.154 108.800 -0.588 0.000 2.498 110 G HA2 -0.158 3.803 3.960 0.001 0.000 0.251 110 G HA3 -0.158 3.803 3.960 0.001 0.000 0.251 110 G C 0.326 175.130 174.900 -0.160 0.000 1.170 110 G CA -0.408 44.411 45.100 -0.469 0.000 0.944 110 G HN 1.262 nan 8.290 nan 0.000 0.567 111 G N -0.428 108.356 108.800 -0.026 0.000 2.651 111 G HA2 0.698 4.659 3.960 0.001 0.000 0.260 111 G HA3 0.698 4.659 3.960 0.001 0.000 0.260 111 G C 0.874 175.799 174.900 0.041 0.000 1.216 111 G CA 1.310 46.502 45.100 0.152 0.000 0.913 111 G HN 1.942 nan 8.290 nan 0.000 0.535 112 A N -0.799 122.028 122.820 0.012 0.000 3.669 112 A HA 0.786 5.107 4.320 0.001 0.000 0.190 112 A C 0.617 178.167 177.584 -0.057 0.000 1.964 112 A CA 0.271 52.289 52.037 -0.033 0.000 1.580 112 A CB -0.637 18.323 19.000 -0.067 0.000 1.200 112 A HN 1.343 nan 8.150 nan 0.000 0.359 113 L N -3.623 117.489 121.223 -0.184 0.000 0.586 113 L HA -0.231 4.110 4.340 0.001 0.000 0.356 113 L C 0.585 177.329 176.870 -0.210 0.000 0.958 113 L CA 0.150 54.782 54.840 -0.346 0.000 1.223 113 L CB -0.827 41.144 42.059 -0.147 0.000 0.019 113 L HN 0.719 nan 8.230 nan 0.000 0.091 114 F N 0.461 120.516 119.950 0.176 0.000 2.078 114 F HA 0.250 4.777 4.527 -0.001 0.000 0.282 114 F C 1.725 177.819 175.800 0.490 0.000 1.246 114 F CA 0.872 59.058 58.000 0.310 0.000 1.116 114 F CB -0.687 38.365 39.000 0.087 0.000 0.995 114 F HN 0.587 nan 8.300 nan 0.000 0.499 115 A N 2.009 125.176 122.820 0.579 0.000 2.526 115 A HA 0.163 4.484 4.320 0.001 0.000 0.267 115 A C -1.491 176.240 177.584 0.245 0.000 1.095 115 A CA -1.002 51.275 52.037 0.401 0.000 0.775 115 A CB -1.052 18.100 19.000 0.253 0.000 1.036 115 A HN 0.303 nan 8.150 nan 0.000 0.510 116 P HA -0.266 nan 4.420 nan 0.000 0.227 116 P C 0.168 177.573 177.300 0.174 0.000 0.926 116 P CA 1.893 65.052 63.100 0.099 0.000 1.077 116 P CB -0.540 31.147 31.700 -0.021 0.000 0.699 117 W N -1.174 120.244 121.300 0.197 0.000 2.560 117 W HA 0.107 4.767 4.660 0.001 0.000 0.335 117 W C 1.093 177.908 176.519 0.495 0.000 1.147 117 W CA 0.855 58.388 57.345 0.313 0.000 1.277 117 W CB -0.890 28.782 29.460 0.353 0.000 1.152 117 W HN 0.092 nan 8.180 nan 0.000 0.561 118 F N -0.941 119.157 119.950 0.247 0.000 2.183 118 F HA -0.355 4.173 4.527 0.001 0.000 0.318 118 F C 0.749 176.606 175.800 0.096 0.000 0.587 118 F CA 0.309 58.399 58.000 0.150 0.000 0.912 118 F CB -1.609 37.476 39.000 0.142 0.000 4.135 118 F HN 0.505 nan 8.300 nan 0.000 0.137 119 D N -0.859 119.731 120.400 0.317 0.000 10.890 119 D HA -0.144 4.497 4.640 0.001 0.000 0.359 119 D C 0.672 177.042 176.300 0.118 0.000 3.118 119 D CA 0.663 54.770 54.000 0.178 0.000 2.613 119 D CB -0.139 40.749 40.800 0.147 0.000 1.178 119 D HN 0.464 nan 8.370 nan 0.000 0.941 120 R N 0.852 121.407 120.500 0.091 0.000 2.070 120 R HA -0.080 4.260 4.340 0.001 0.000 0.232 120 R C -0.005 176.350 176.300 0.093 0.000 1.138 120 R CA 1.565 57.711 56.100 0.075 0.000 0.936 120 R CB -0.682 29.654 30.300 0.061 0.000 0.839 120 R HN 0.671 nan 8.270 nan 0.000 0.429 121 D N -0.318 120.135 120.400 0.087 0.000 10.484 121 D HA -0.179 4.461 4.640 0.001 0.000 0.318 121 D C -0.624 175.788 176.300 0.187 0.000 3.002 121 D CA 0.765 54.826 54.000 0.102 0.000 2.679 121 D CB -0.139 40.737 40.800 0.126 0.000 1.149 121 D HN 0.112 nan 8.370 nan 0.000 0.891 122 L N 0.553 121.843 121.223 0.111 0.000 2.549 122 L HA 0.401 4.742 4.340 0.001 0.000 0.259 122 L C -0.811 176.041 176.870 -0.030 0.000 0.934 122 L CA -0.343 54.603 54.840 0.176 0.000 0.865 122 L CB 2.215 44.335 42.059 0.101 0.000 1.352 122 L HN 0.386 nan 8.230 nan 0.000 0.410 123 S N 5.004 120.743 115.700 0.065 0.000 2.548 123 S HA 0.738 5.208 4.470 0.001 0.000 0.277 123 S C -0.201 174.268 174.600 -0.219 0.000 1.315 123 S CA -0.385 57.761 58.200 -0.089 0.000 1.050 123 S CB 0.373 63.767 63.200 0.324 0.000 0.918 123 S HN 0.552 nan 8.310 nan 0.000 0.497 124 L N 0.907 121.651 121.223 -0.799 0.000 2.568 124 L HA 1.015 5.356 4.340 0.001 0.000 0.257 124 L C -0.647 175.493 176.870 -1.217 0.000 1.024 124 L CA -1.024 53.346 54.840 -0.785 0.000 0.854 124 L CB 1.236 43.080 42.059 -0.358 0.000 1.460 124 L HN 0.828 nan 8.230 nan 0.000 0.409 125 A N 0.174 122.642 122.820 -0.588 0.000 2.468 125 A HA 0.411 4.731 4.320 0.001 0.000 0.615 125 A C -0.269 177.387 177.584 0.120 0.000 0.480 125 A CA -0.239 51.666 52.037 -0.220 0.000 0.271 125 A CB -1.819 17.054 19.000 -0.212 0.000 3.450 125 A HN 1.948 nan 8.150 nan 0.000 0.563 126 G N -0.285 108.618 108.800 0.171 0.000 2.339 126 G HA2 0.574 4.534 3.960 0.001 0.000 0.287 126 G HA3 0.574 4.534 3.960 0.001 0.000 0.287 126 G C -0.076 174.941 174.900 0.196 0.000 1.163 126 G CA 0.323 45.523 45.100 0.168 0.000 0.872 126 G HN 0.955 nan 8.290 nan 0.000 0.464 127 R N 2.639 123.217 120.500 0.130 0.000 2.393 127 R HA 0.429 4.769 4.340 0.001 0.000 0.315 127 R C -1.004 175.287 176.300 -0.014 0.000 0.952 127 R CA -0.596 55.526 56.100 0.036 0.000 0.842 127 R CB 1.587 31.867 30.300 -0.032 0.000 1.163 127 R HN 0.295 nan 8.270 nan 0.000 0.450 128 V N 5.438 125.321 119.914 -0.051 0.000 2.372 128 V HA 0.102 4.223 4.120 0.001 0.000 0.261 128 V C 0.729 176.733 176.094 -0.151 0.000 1.055 128 V CA -0.270 61.981 62.300 -0.083 0.000 0.930 128 V CB 0.722 32.492 31.823 -0.088 0.000 1.031 128 V HN 0.956 nan 8.190 nan 0.000 0.479 129 T N 1.922 116.411 114.554 -0.109 0.000 2.754 129 T HA 0.407 4.758 4.350 0.001 0.000 0.286 129 T C -0.034 174.584 174.700 -0.138 0.000 0.997 129 T CA -0.490 61.540 62.100 -0.117 0.000 0.982 129 T CB 0.368 69.235 68.868 -0.002 0.000 1.027 129 T HN 0.195 nan 8.240 nan 0.000 0.529 130 F N 1.592 121.542 119.950 0.001 0.000 2.613 130 F HA 0.370 4.898 4.527 0.001 0.000 0.341 130 F C 1.735 177.535 175.800 0.001 0.000 1.288 130 F CA 0.049 58.050 58.000 0.002 0.000 1.103 130 F CB -0.610 38.392 39.000 0.003 0.000 1.423 130 F HN 0.642 nan 8.300 nan 0.000 0.651 131 R N 1.812 122.383 120.500 0.119 0.000 2.555 131 R HA 0.220 4.561 4.340 0.001 0.000 0.050 131 R C -0.026 176.294 176.300 0.033 0.000 0.500 131 R CA 0.497 56.644 56.100 0.078 0.000 0.738 131 R CB -0.623 29.718 30.300 0.069 0.000 0.868 131 R HN 0.458 nan 8.270 nan 0.000 0.584 132 A N 1.431 124.257 122.820 0.010 0.000 2.475 132 A HA -0.221 4.100 4.320 0.001 0.000 0.295 132 A C -0.765 176.810 177.584 -0.015 0.000 1.457 132 A CA 1.432 53.461 52.037 -0.013 0.000 0.734 132 A CB -1.617 17.380 19.000 -0.006 0.000 1.118 132 A HN 0.553 nan 8.150 nan 0.000 0.400 133 N N 0.283 118.971 118.700 -0.021 0.000 2.425 133 N HA 0.530 5.271 4.740 0.001 0.000 0.289 133 N C -0.233 175.266 175.510 -0.019 0.000 1.074 133 N CA 0.406 53.448 53.050 -0.013 0.000 0.905 133 N CB 1.854 40.343 38.487 0.003 0.000 1.586 133 N HN 0.888 nan 8.380 nan 0.000 0.490 134 G N 1.918 110.709 108.800 -0.014 0.000 2.356 134 G HA2 0.506 4.467 3.960 0.001 0.000 0.322 134 G HA3 0.506 4.467 3.960 0.001 0.000 0.322 134 G C -0.975 173.934 174.900 0.015 0.000 1.125 134 G CA -0.347 44.749 45.100 -0.007 0.000 0.885 134 G HN 0.620 nan 8.290 nan 0.000 0.467 135 K N 1.093 121.511 120.400 0.029 0.000 2.542 135 K HA 0.471 4.791 4.320 0.001 0.000 0.259 135 K C -1.086 175.558 176.600 0.073 0.000 0.932 135 K CA -0.799 55.516 56.287 0.046 0.000 0.820 135 K CB 1.755 34.278 32.500 0.039 0.000 1.345 135 K HN 0.452 nan 8.250 nan 0.000 0.432 136 L N 0.105 121.375 121.223 0.078 0.000 2.334 136 L HA 0.834 5.174 4.340 0.001 0.000 0.272 136 L C -0.571 176.353 176.870 0.090 0.000 1.020 136 L CA -0.462 54.437 54.840 0.097 0.000 0.812 136 L CB 1.525 43.622 42.059 0.064 0.000 1.264 136 L HN 0.621 nan 8.230 nan 0.000 0.439 137 E N 0.055 120.327 120.200 0.119 0.000 2.375 137 E HA 0.783 5.134 4.350 0.001 0.000 0.280 137 E C -1.256 175.397 176.600 0.089 0.000 0.972 137 E CA 0.073 56.534 56.400 0.102 0.000 0.782 137 E CB 2.081 31.854 29.700 0.120 0.000 1.229 137 E HN 1.001 nan 8.360 nan 0.000 0.439 138 S N 2.060 117.789 115.700 0.050 0.000 3.070 138 S HA 0.888 5.359 4.470 0.001 0.000 0.320 138 S C -0.964 173.658 174.600 0.037 0.000 1.215 138 S CA -0.518 57.696 58.200 0.023 0.000 0.956 138 S CB 0.971 64.145 63.200 -0.042 0.000 1.337 138 S HN 0.750 nan 8.310 nan 0.000 0.639 139 R N -0.043 120.471 120.500 0.023 0.000 0.970 139 R HA 0.093 4.434 4.340 0.001 0.000 0.431 139 R C -1.195 175.132 176.300 0.044 0.000 1.364 139 R CA 0.691 56.806 56.100 0.025 0.000 1.167 139 R CB -1.413 28.895 30.300 0.014 0.000 3.395 139 R HN 1.938 nan 8.270 nan 0.000 0.514 140 L N 1.862 123.109 121.223 0.039 0.000 0.602 140 L HA -0.107 4.234 4.340 0.001 0.000 0.358 140 L C -1.080 175.823 176.870 0.056 0.000 1.004 140 L CA 0.841 55.703 54.840 0.038 0.000 1.221 140 L CB -0.416 41.660 42.059 0.028 0.000 0.206 140 L HN 0.776 nan 8.230 nan 0.000 0.151 141 V N 4.751 124.689 119.914 0.040 0.000 2.470 141 V HA 0.347 4.468 4.120 0.001 0.000 0.276 141 V C 0.751 176.844 176.094 -0.001 0.000 1.040 141 V CA 1.380 63.709 62.300 0.048 0.000 1.008 141 V CB 1.127 32.971 31.823 0.035 0.000 0.990 141 V HN 0.853 nan 8.190 nan 0.000 0.477 142 D N 4.739 125.133 120.400 -0.011 0.000 2.449 142 D HA 0.276 4.917 4.640 0.001 0.000 0.255 142 D C -0.591 175.392 176.300 -0.528 0.000 1.121 142 D CA 0.194 54.008 54.000 -0.310 0.000 0.830 142 D CB 0.426 40.922 40.800 -0.507 0.000 1.280 142 D HN 0.525 nan 8.370 nan 0.000 0.522 143 F N 0.470 120.415 119.950 -0.007 0.000 2.579 143 F HA 0.674 5.202 4.527 0.001 0.000 0.324 143 F C 0.194 175.974 175.800 -0.033 0.000 1.058 143 F CA -0.905 57.084 58.000 -0.019 0.000 0.944 143 F CB 1.745 40.736 39.000 -0.015 0.000 1.245 143 F HN -0.497 nan 8.300 nan 0.000 0.477 144 R N 0.652 121.231 120.500 0.132 0.000 2.663 144 R HA 0.390 4.731 4.340 0.001 0.000 0.267 144 R C -1.704 174.583 176.300 -0.021 0.000 1.038 144 R CA -1.184 54.935 56.100 0.031 0.000 0.886 144 R CB 2.816 33.097 30.300 -0.032 0.000 1.249 144 R HN 0.596 nan 8.270 nan 0.000 0.463 145 K N 1.330 121.701 120.400 -0.049 0.000 2.521 145 K HA 0.452 4.772 4.320 0.001 0.000 0.248 145 K C -0.709 175.881 176.600 -0.016 0.000 0.978 145 K CA -0.306 55.919 56.287 -0.103 0.000 0.947 145 K CB 2.005 34.361 32.500 -0.240 0.000 1.165 145 K HN 0.597 nan 8.250 nan 0.000 0.445 146 A N 3.471 126.277 122.820 -0.024 0.000 2.304 146 A HA 0.590 4.910 4.320 0.001 0.000 0.271 146 A C -0.476 177.283 177.584 0.293 0.000 1.091 146 A CA -0.513 51.517 52.037 -0.011 0.000 0.812 146 A CB 0.445 19.385 19.000 -0.101 0.000 1.056 146 A HN 0.801 nan 8.150 nan 0.000 0.489 147 I N -0.387 120.304 120.570 0.201 0.000 3.002 147 I HA 0.670 4.841 4.170 0.001 0.000 0.310 147 I C 0.365 176.527 176.117 0.075 0.000 1.087 147 I CA -0.872 60.556 61.300 0.214 0.000 1.017 147 I CB 2.030 40.102 38.000 0.121 0.000 1.226 147 I HN 0.762 nan 8.210 nan 0.000 0.443 148 A N 3.378 126.211 122.820 0.022 0.000 2.302 148 A HA 0.578 4.899 4.320 0.001 0.000 0.285 148 A C 0.196 177.772 177.584 -0.013 0.000 1.105 148 A CA 0.120 52.162 52.037 0.009 0.000 0.816 148 A CB 0.982 19.987 19.000 0.008 0.000 1.067 148 A HN 0.769 nan 8.150 nan 0.000 0.489 149 V N -0.985 118.926 119.914 -0.004 0.000 3.629 149 V HA 0.184 4.304 4.120 0.001 0.000 0.194 149 V C 1.489 177.577 176.094 -0.011 0.000 1.343 149 V CA 0.149 62.445 62.300 -0.008 0.000 1.292 149 V CB -0.912 30.917 31.823 0.011 0.000 1.287 149 V HN 0.619 nan 8.190 nan 0.000 0.554 150 I N 1.501 122.070 120.570 -0.002 0.000 2.546 150 I HA 0.051 4.221 4.170 0.001 0.000 0.255 150 I C -0.772 175.343 176.117 -0.004 0.000 1.163 150 I CA 0.753 62.052 61.300 -0.002 0.000 1.457 150 I CB -2.062 35.940 38.000 0.003 0.000 1.092 150 I HN 0.358 nan 8.210 nan 0.000 0.434 151 P HA -0.079 nan 4.420 nan 0.000 0.316 151 P C 0.038 177.332 177.300 -0.011 0.000 1.508 151 P CA 0.357 63.455 63.100 -0.002 0.000 0.741 151 P CB -0.692 31.009 31.700 0.002 0.000 1.593 152 N N -2.276 116.415 118.700 -0.014 0.000 3.057 152 N HA -0.232 4.508 4.740 0.001 0.000 0.194 152 N C -0.545 174.948 175.510 -0.029 0.000 0.872 152 N CA 0.139 53.177 53.050 -0.019 0.000 0.916 152 N CB -1.230 37.249 38.487 -0.014 0.000 0.864 152 N HN 0.007 nan 8.380 nan 0.000 0.641 153 L N 1.356 122.561 121.223 -0.029 0.000 2.628 153 L HA 0.009 4.349 4.340 0.001 0.000 0.274 153 L C 0.419 177.263 176.870 -0.044 0.000 1.209 153 L CA 0.508 55.325 54.840 -0.038 0.000 0.930 153 L CB -0.303 41.738 42.059 -0.031 0.000 1.183 153 L HN 0.370 nan 8.230 nan 0.000 0.492 167 I N 0.954 121.564 120.570 0.066 0.000 2.910 167 I HA 0.533 4.703 4.170 0.001 0.000 0.310 167 I C -0.287 175.903 176.117 0.122 0.000 1.043 167 I CA -0.886 60.462 61.300 0.080 0.000 1.053 167 I CB 1.295 39.329 38.000 0.058 0.000 1.242 167 I HN 0.324 nan 8.210 nan 0.000 0.452 168 N N 2.919 121.716 118.700 0.162 0.000 2.454 168 N HA -0.093 4.647 4.740 0.001 0.000 0.280 168 N C -1.041 174.560 175.510 0.151 0.000 1.515 168 N CA 0.633 53.821 53.050 0.230 0.000 0.892 168 N CB -0.643 38.023 38.487 0.299 0.000 0.892 168 N HN 0.894 nan 8.380 nan 0.000 0.475 169 A N 2.102 125.004 122.820 0.136 0.000 2.611 169 A HA 0.552 4.873 4.320 0.001 0.000 0.282 169 A C 0.871 178.502 177.584 0.078 0.000 1.114 169 A CA 0.573 52.663 52.037 0.089 0.000 0.800 169 A CB 1.142 20.184 19.000 0.070 0.000 1.325 169 A HN 0.733 nan 8.150 nan 0.000 0.411 170 Q N 2.084 121.920 119.800 0.060 0.000 1.984 170 Q HA -0.333 4.008 4.340 0.001 0.000 0.269 170 Q C 0.523 176.548 176.000 0.042 0.000 2.610 170 Q CA 2.521 58.348 55.803 0.039 0.000 0.582 170 Q CB -1.028 27.730 28.738 0.032 0.000 1.004 170 Q HN 1.017 nan 8.270 nan 0.000 0.603 171 N N 1.658 120.391 118.700 0.055 0.000 3.059 171 N HA -0.021 4.720 4.740 0.001 0.000 0.321 171 N C -0.100 175.467 175.510 0.094 0.000 1.224 171 N CA 1.305 54.391 53.050 0.060 0.000 1.197 171 N CB 0.636 39.159 38.487 0.060 0.000 1.453 171 N HN 0.519 nan 8.380 nan 0.000 0.544 172 E N -0.695 119.552 120.200 0.077 0.000 2.521 172 E HA 0.130 4.480 4.350 0.001 0.000 0.199 172 E C 1.193 177.662 176.600 -0.217 0.000 1.006 172 E CA -0.110 56.373 56.400 0.139 0.000 1.630 172 E CB 0.111 30.061 29.700 0.417 0.000 2.725 172 E HN 0.188 nan 8.360 nan 0.000 1.103 173 L N 1.465 122.559 121.223 -0.216 0.000 2.307 173 L HA 0.136 4.476 4.340 0.001 0.000 0.211 173 L C -1.774 174.938 176.870 -0.264 0.000 1.099 173 L CA -0.039 54.578 54.840 -0.372 0.000 0.816 173 L CB -0.737 41.189 42.059 -0.221 0.000 0.952 173 L HN -0.100 nan 8.230 nan 0.000 0.455 174 P HA 0.046 nan 4.420 nan 0.000 0.261 174 P C -2.363 174.894 177.300 -0.073 0.000 1.203 174 P CA -0.525 62.528 63.100 -0.079 0.000 0.767 174 P CB 0.124 31.810 31.700 -0.023 0.000 0.785 175 P HA 0.271 nan 4.420 nan 0.000 0.276 175 P C -0.301 177.050 177.300 0.086 0.000 1.261 175 P CA -0.432 62.675 63.100 0.011 0.000 0.800 175 P CB 0.726 32.467 31.700 0.067 0.000 1.066 176 I N 2.024 122.632 120.570 0.063 0.000 2.336 176 I HA 0.267 4.437 4.170 0.001 0.000 0.292 176 I C 0.650 176.782 176.117 0.026 0.000 0.991 176 I CA -0.483 60.840 61.300 0.039 0.000 1.227 176 I CB 0.788 38.747 38.000 -0.068 0.000 1.366 176 I HN 0.338 nan 8.210 nan 0.000 0.466 177 I N 7.115 127.685 120.570 -0.001 0.000 3.196 177 I HA 0.408 4.579 4.170 0.001 0.000 0.248 177 I C 0.703 176.724 176.117 -0.161 0.000 1.105 177 I CA 0.254 61.422 61.300 -0.220 0.000 1.482 177 I CB 0.552 38.420 38.000 -0.219 0.000 1.400 177 I HN 0.632 nan 8.210 nan 0.000 0.464 178 A N 0.518 123.311 122.820 -0.046 0.000 2.313 178 A HA 0.627 4.948 4.320 0.001 0.000 0.323 178 A C -0.732 176.892 177.584 0.067 0.000 1.133 178 A CA -0.359 51.671 52.037 -0.012 0.000 0.847 178 A CB 1.444 20.441 19.000 -0.006 0.000 1.308 178 A HN 0.352 nan 8.150 nan 0.000 0.475 179 Q N 0.804 120.648 119.800 0.073 0.000 3.761 179 Q HA 0.558 4.899 4.340 0.001 0.000 0.206 179 Q C -2.049 173.998 176.000 0.078 0.000 0.900 179 Q CA 0.128 56.018 55.803 0.146 0.000 0.737 179 Q CB 0.613 29.463 28.738 0.188 0.000 1.454 179 Q HN 0.761 nan 8.270 nan 0.000 0.448 180 L N 0.270 121.517 121.223 0.040 0.000 3.002 180 L HA 0.874 5.215 4.340 0.001 0.000 0.267 180 L C -1.835 175.030 176.870 -0.007 0.000 0.997 180 L CA -0.580 54.265 54.840 0.008 0.000 0.961 180 L CB 2.027 44.092 42.059 0.010 0.000 1.502 180 L HN 0.451 nan 8.230 nan 0.000 0.408 181 A N 0.592 123.403 122.820 -0.016 0.000 2.608 181 A HA 0.831 5.151 4.320 0.001 0.000 0.292 181 A C -2.583 174.992 177.584 -0.015 0.000 1.066 181 A CA -0.593 51.433 52.037 -0.018 0.000 0.676 181 A CB 1.153 20.133 19.000 -0.034 0.000 1.277 181 A HN 0.552 nan 8.150 nan 0.000 0.413 182 P HA 0.331 nan 4.420 nan 0.000 0.252 182 P C 0.728 178.029 177.300 0.001 0.000 1.211 182 P CA 1.177 64.273 63.100 -0.006 0.000 0.824 182 P CB 0.945 32.641 31.700 -0.008 0.000 1.077 183 G N -0.339 108.462 108.800 0.001 0.000 2.789 183 G HA2 -0.098 3.863 3.960 0.001 0.000 0.218 183 G HA3 -0.098 3.863 3.960 0.001 0.000 0.218 183 G C -0.135 174.766 174.900 0.002 0.000 0.980 183 G CA -0.311 44.791 45.100 0.004 0.000 0.848 183 G HN 0.416 nan 8.290 nan 0.000 0.591 204 A N 3.620 126.451 122.820 0.018 0.000 1.872 204 A HA 0.421 4.742 4.320 0.001 0.000 0.214 204 A C 0.852 178.444 177.584 0.014 0.000 1.187 204 A CA 1.449 53.494 52.037 0.014 0.000 0.614 204 A CB -0.781 18.226 19.000 0.012 0.000 0.826 204 A HN 1.355 nan 8.150 nan 0.000 0.442 205 D N -1.882 118.528 120.400 0.017 0.000 10.050 205 D HA -0.121 4.519 4.640 0.001 0.000 0.307 205 D C -0.521 175.783 176.300 0.007 0.000 2.837 205 D CA 0.674 54.683 54.000 0.015 0.000 2.563 205 D CB -0.487 40.325 40.800 0.020 0.000 1.087 205 D HN 0.390 nan 8.370 nan 0.000 0.825 206 V N 5.721 125.638 119.914 0.005 0.000 2.479 206 V HA 0.064 4.185 4.120 0.001 0.000 0.281 206 V C 2.165 178.246 176.094 -0.022 0.000 1.031 206 V CA 0.005 62.303 62.300 -0.003 0.000 1.038 206 V CB 0.891 32.720 31.823 0.010 0.000 0.981 206 V HN 0.659 nan 8.190 nan 0.000 0.478 207 V N 4.629 124.526 119.914 -0.028 0.000 2.408 207 V HA -0.402 3.719 4.120 0.001 0.000 0.229 207 V C 1.630 177.691 176.094 -0.054 0.000 1.002 207 V CA 3.419 65.693 62.300 -0.042 0.000 1.104 207 V CB -1.169 30.619 31.823 -0.057 0.000 0.895 207 V HN 1.016 nan 8.190 nan 0.000 0.495 208 L N -5.983 115.185 121.223 -0.092 0.000 1.382 208 L HA 0.417 4.758 4.340 0.001 0.000 0.119 208 L C 0.420 177.176 176.870 -0.189 0.000 1.393 208 L CA 0.730 55.502 54.840 -0.112 0.000 1.170 208 L CB -0.412 41.595 42.059 -0.088 0.000 2.429 208 L HN 0.331 nan 8.230 nan 0.000 0.470 209 D N 0.442 120.652 120.400 -0.316 0.000 3.229 209 D HA -0.266 4.374 4.640 0.001 0.000 0.214 209 D C -0.979 174.946 176.300 -0.626 0.000 1.556 209 D CA 2.696 56.321 54.000 -0.625 0.000 1.086 209 D CB -0.871 39.719 40.800 -0.349 0.000 0.676 209 D HN 0.538 nan 8.370 nan 0.000 0.791 210 Y N -0.149 120.166 120.300 0.025 0.000 2.686 210 Y HA 0.585 5.136 4.550 0.001 0.000 0.331 210 Y C 0.002 175.901 175.900 -0.002 0.000 0.996 210 Y CA -0.467 57.639 58.100 0.010 0.000 1.293 210 Y CB 1.506 39.984 38.460 0.030 0.000 1.092 210 Y HN 0.230 nan 8.280 nan 0.000 0.524 211 E N 2.320 122.534 120.200 0.022 0.000 4.071 211 E HA 0.319 4.669 4.350 0.001 0.000 0.230 211 E C -1.368 175.162 176.600 -0.117 0.000 1.138 211 E CA -0.018 56.334 56.400 -0.079 0.000 1.388 211 E CB -0.082 29.528 29.700 -0.149 0.000 1.220 211 E HN 0.635 nan 8.360 nan 0.000 0.404 212 L N 1.211 122.390 121.223 -0.073 0.000 2.912 212 L HA 0.255 4.596 4.340 0.001 0.000 0.246 212 L C 0.730 177.575 176.870 -0.043 0.000 1.371 212 L CA 0.290 55.065 54.840 -0.109 0.000 1.196 212 L CB -1.295 40.733 42.059 -0.052 0.000 1.596 212 L HN 0.374 nan 8.230 nan 0.000 0.429 213 S N -0.293 115.387 115.700 -0.033 0.000 4.110 213 S HA -0.366 4.105 4.470 0.001 0.000 0.573 213 S C 0.253 174.993 174.600 0.233 0.000 1.936 213 S CA 1.617 59.866 58.200 0.081 0.000 4.227 213 S CB -0.808 62.477 63.200 0.142 0.000 0.327 213 S HN 0.424 nan 8.310 nan 0.000 0.532 214 F N 0.753 120.747 119.950 0.073 0.000 2.554 214 F HA 0.479 5.007 4.527 0.001 0.000 0.387 214 F C -1.057 174.773 175.800 0.049 0.000 1.462 214 F CA -0.545 57.468 58.000 0.021 0.000 1.072 214 F CB 0.237 39.230 39.000 -0.012 0.000 1.894 214 F HN 0.465 nan 8.300 nan 0.000 0.506 215 Y N 1.462 121.693 120.300 -0.114 0.000 2.334 215 Y HA 0.510 5.060 4.550 0.001 0.000 0.328 215 Y C 0.245 176.020 175.900 -0.208 0.000 1.130 215 Y CA -0.087 57.941 58.100 -0.121 0.000 1.163 215 Y CB 1.005 39.418 38.460 -0.079 0.000 1.207 215 Y HN 0.318 nan 8.280 nan 0.000 0.471 216 D N -0.107 120.092 120.400 -0.335 0.000 2.689 216 D HA 0.601 5.241 4.640 0.001 0.000 0.255 216 D C -1.214 174.889 176.300 -0.328 0.000 1.113 216 D CA -0.592 53.226 54.000 -0.303 0.000 1.115 216 D CB 1.550 42.176 40.800 -0.290 0.000 1.334 216 D HN 0.327 nan 8.370 nan 0.000 0.621 217 T N 0.609 115.000 114.554 -0.271 0.000 2.991 217 T HA 0.483 4.833 4.350 0.001 0.000 0.303 217 T C -1.376 173.222 174.700 -0.170 0.000 1.015 217 T CA -0.881 61.054 62.100 -0.276 0.000 1.007 217 T CB 1.501 70.168 68.868 -0.335 0.000 1.034 217 T HN 0.329 nan 8.240 nan 0.000 0.446 218 Q N 1.768 121.489 119.800 -0.132 0.000 2.397 218 Q HA 0.570 4.910 4.340 0.001 0.000 0.275 218 Q C -0.979 175.003 176.000 -0.030 0.000 1.090 218 Q CA -0.716 55.043 55.803 -0.074 0.000 0.809 218 Q CB 2.263 30.954 28.738 -0.078 0.000 1.362 218 Q HN 0.533 nan 8.270 nan 0.000 0.431 219 S N 1.157 116.853 115.700 -0.007 0.000 2.549 219 S HA 0.506 4.977 4.470 0.001 0.000 0.279 219 S C 0.659 175.268 174.600 0.015 0.000 1.321 219 S CA 0.454 58.667 58.200 0.021 0.000 1.054 219 S CB 0.432 63.655 63.200 0.038 0.000 0.899 219 S HN 0.739 nan 8.310 nan 0.000 0.497 220 A N 5.652 128.489 122.820 0.028 0.000 1.861 220 A HA 0.517 4.838 4.320 0.001 0.000 0.214 220 A C 1.413 179.010 177.584 0.022 0.000 1.322 220 A CA 0.670 52.720 52.037 0.022 0.000 0.601 220 A CB -1.646 17.372 19.000 0.030 0.000 0.966 220 A HN 2.065 nan 8.150 nan 0.000 0.471 221 A N -0.453 122.384 122.820 0.029 0.000 1.617 221 A HA 0.057 4.377 4.320 0.001 0.000 0.240 221 A C 0.554 178.153 177.584 0.025 0.000 1.149 221 A CA 0.642 52.696 52.037 0.030 0.000 0.833 221 A CB -1.944 17.078 19.000 0.037 0.000 1.132 221 A HN 1.629 nan 8.150 nan 0.000 0.275 222 V N 4.167 124.096 119.914 0.024 0.000 2.953 222 V HA 0.069 4.190 4.120 0.001 0.000 0.304 222 V C 1.244 177.358 176.094 0.034 0.000 1.138 222 V CA 0.655 62.972 62.300 0.028 0.000 1.266 222 V CB 0.639 32.478 31.823 0.027 0.000 0.923 222 V HN 0.956 nan 8.190 nan 0.000 0.505 223 V N 6.404 126.347 119.914 0.048 0.000 2.752 223 V HA 0.325 4.446 4.120 0.001 0.000 0.306 223 V C 0.920 177.045 176.094 0.051 0.000 1.099 223 V CA 1.159 63.493 62.300 0.056 0.000 1.240 223 V CB -0.035 31.860 31.823 0.120 0.000 0.887 223 V HN 1.201 nan 8.190 nan 0.000 0.499 224 G N 3.847 112.673 108.800 0.044 0.000 2.667 224 G HA2 0.616 4.576 3.960 0.001 0.000 0.298 224 G HA3 0.616 4.576 3.960 0.001 0.000 0.298 224 G C -1.177 173.746 174.900 0.039 0.000 1.377 224 G CA -1.090 44.032 45.100 0.038 0.000 0.964 224 G HN 0.638 nan 8.290 nan 0.000 0.493 225 L N 1.933 123.177 121.223 0.036 0.000 2.416 225 L HA 0.259 4.600 4.340 0.001 0.000 0.272 225 L C 0.248 177.138 176.870 0.034 0.000 1.161 225 L CA -0.504 54.359 54.840 0.038 0.000 0.845 225 L CB 0.464 42.545 42.059 0.037 0.000 1.119 225 L HN 0.451 nan 8.230 nan 0.000 0.464 226 N N 1.412 120.135 118.700 0.038 0.000 3.002 226 N HA 0.483 5.224 4.740 0.001 0.000 0.331 226 N C -0.967 174.557 175.510 0.022 0.000 1.384 226 N CA -0.760 52.306 53.050 0.027 0.000 0.780 226 N CB 0.737 39.242 38.487 0.031 0.000 1.492 226 N HN 0.525 nan 8.380 nan 0.000 0.608 227 D N -0.261 120.140 120.400 0.001 0.000 10.852 227 D HA -0.161 4.479 4.640 0.001 0.000 0.361 227 D C 0.520 176.758 176.300 -0.103 0.000 3.101 227 D CA 0.600 54.581 54.000 -0.032 0.000 2.575 227 D CB 0.093 40.905 40.800 0.019 0.000 1.168 227 D HN 0.714 nan 8.370 nan 0.000 0.953 228 E N -1.009 119.037 120.200 -0.257 0.000 2.072 228 E HA -0.106 4.244 4.350 0.001 0.000 0.191 228 E C 1.111 177.431 176.600 -0.467 0.000 0.985 228 E CA 1.328 57.448 56.400 -0.467 0.000 0.801 228 E CB 0.133 29.361 29.700 -0.787 0.000 0.750 228 E HN 0.402 nan 8.360 nan 0.000 0.452 229 F N -0.402 119.568 119.950 0.033 0.000 2.480 229 F HA 0.201 4.729 4.527 0.001 0.000 0.212 229 F C 1.028 176.851 175.800 0.038 0.000 1.113 229 F CA -0.702 57.319 58.000 0.036 0.000 0.970 229 F CB 0.066 39.092 39.000 0.042 0.000 1.177 229 F HN -0.085 nan 8.300 nan 0.000 0.663 230 I N -1.476 119.277 120.570 0.304 0.000 2.944 230 I HA 0.503 4.674 4.170 0.001 0.000 0.330 230 I C -0.156 176.070 176.117 0.182 0.000 1.482 230 I CA -0.486 60.919 61.300 0.174 0.000 0.880 230 I CB 0.443 38.517 38.000 0.123 0.000 1.728 230 I HN 0.189 nan 8.210 nan 0.000 0.561 231 A N 1.251 124.188 122.820 0.196 0.000 3.163 231 A HA 0.871 5.192 4.320 0.001 0.000 0.283 231 A C 0.795 178.457 177.584 0.130 0.000 1.412 231 A CA 0.194 52.342 52.037 0.186 0.000 1.053 231 A CB -0.876 18.254 19.000 0.217 0.000 1.082 231 A HN 1.022 nan 8.150 nan 0.000 0.639 232 G N -1.953 106.914 108.800 0.111 0.000 2.321 232 G HA2 0.600 4.561 3.960 0.001 0.000 0.339 232 G HA3 0.600 4.561 3.960 0.001 0.000 0.339 232 G C -0.599 174.344 174.900 0.072 0.000 1.518 232 G CA -0.111 45.043 45.100 0.090 0.000 0.994 232 G HN 1.662 nan 8.290 nan 0.000 0.668 233 A N 0.250 123.111 122.820 0.068 0.000 5.650 233 A HA 1.037 5.357 4.320 0.001 0.000 0.194 233 A C -0.179 177.439 177.584 0.058 0.000 0.895 233 A CA 0.678 52.751 52.037 0.058 0.000 0.804 233 A CB 0.266 19.300 19.000 0.056 0.000 2.103 233 A HN 2.283 nan 8.150 nan 0.000 1.022 234 R N -1.796 118.736 120.500 0.053 0.000 0.959 234 R HA -0.098 4.243 4.340 0.001 0.000 0.432 234 R C -0.433 175.867 176.300 -0.001 0.000 1.366 234 R CA 0.850 56.970 56.100 0.033 0.000 1.194 234 R CB -1.541 28.787 30.300 0.047 0.000 3.435 234 R HN 1.263 nan 8.270 nan 0.000 0.516 235 L N 0.175 121.354 121.223 -0.073 0.000 3.414 235 L HA 0.192 4.532 4.340 0.001 0.000 0.172 235 L C 1.697 178.501 176.870 -0.110 0.000 1.268 235 L CA 0.256 55.053 54.840 -0.072 0.000 0.871 235 L CB -0.153 41.866 42.059 -0.067 0.000 1.470 235 L HN 0.683 nan 8.230 nan 0.000 0.600 236 D N 0.509 120.768 120.400 -0.234 0.000 2.129 236 D HA -0.171 4.470 4.640 0.001 0.000 0.220 236 D C 0.367 176.565 176.300 -0.171 0.000 0.988 236 D CA 1.380 55.266 54.000 -0.190 0.000 0.904 236 D CB -0.184 40.494 40.800 -0.204 0.000 1.018 236 D HN 0.598 nan 8.370 nan 0.000 0.444 237 N N -0.166 118.357 118.700 -0.295 0.000 2.677 237 N HA -0.237 4.503 4.740 0.001 0.000 0.249 237 N C -0.615 174.945 175.510 0.083 0.000 1.073 237 N CA 0.337 53.381 53.050 -0.010 0.000 0.737 237 N CB -2.138 36.367 38.487 0.029 0.000 0.999 237 N HN 0.240 nan 8.380 nan 0.000 0.543 238 L N 0.128 121.373 121.223 0.036 0.000 2.395 238 L HA 0.263 4.604 4.340 0.001 0.000 0.268 238 L C 0.732 177.572 176.870 -0.049 0.000 1.223 238 L CA -0.601 54.253 54.840 0.023 0.000 1.093 238 L CB -0.058 42.008 42.059 0.011 0.000 1.349 238 L HN 0.309 nan 8.230 nan 0.000 0.427 239 L N 0.283 121.451 121.223 -0.092 0.000 4.988 239 L HA -0.303 4.038 4.340 0.001 0.000 0.439 239 L C 1.083 177.933 176.870 -0.033 0.000 1.080 239 L CA 1.189 55.886 54.840 -0.239 0.000 1.018 239 L CB -1.414 40.169 42.059 -0.792 0.000 1.945 239 L HN 0.663 nan 8.230 nan 0.000 0.782 240 S N -1.519 114.234 115.700 0.088 0.000 2.585 240 S HA 0.377 4.848 4.470 0.001 0.000 0.273 240 S C 1.537 176.360 174.600 0.372 0.000 1.339 240 S CA 0.148 58.495 58.200 0.244 0.000 1.028 240 S CB 1.034 64.388 63.200 0.257 0.000 0.906 240 S HN 1.405 nan 8.310 nan 0.000 0.528 241 C N 3.203 122.737 119.300 0.390 0.000 5.883 241 C HA -0.251 4.209 4.460 0.001 0.000 0.327 241 C C 1.423 176.375 174.990 -0.064 0.000 2.424 241 C CA 1.869 60.956 59.018 0.115 0.000 2.187 241 C CB -2.911 24.939 27.740 0.183 0.000 3.226 241 C HN 1.079 nan 8.230 nan 0.000 0.268 242 H N 1.850 120.924 119.070 0.006 0.000 2.457 242 H HA 0.383 4.940 4.556 0.001 0.000 0.294 242 H C 2.157 177.447 175.328 -0.064 0.000 1.064 242 H CA 2.045 58.063 56.048 -0.049 0.000 1.330 242 H CB -0.103 29.613 29.762 -0.077 0.000 1.395 242 H HN 0.938 nan 8.280 nan 0.000 0.541 243 A N -0.148 122.718 122.820 0.076 0.000 2.579 243 A HA 0.429 4.750 4.320 0.001 0.000 0.273 243 A C 1.643 179.198 177.584 -0.047 0.000 1.363 243 A CA 0.624 52.682 52.037 0.035 0.000 0.953 243 A CB -0.423 18.623 19.000 0.076 0.000 1.034 243 A HN 0.513 nan 8.150 nan 0.000 0.536 244 G N -1.251 107.414 108.800 -0.224 0.000 2.472 244 G HA2 0.136 4.097 3.960 0.001 0.000 0.212 244 G HA3 0.136 4.097 3.960 0.001 0.000 0.212 244 G C 1.068 175.709 174.900 -0.433 0.000 1.484 244 G CA 0.213 44.935 45.100 -0.630 0.000 0.542 244 G HN 0.240 nan 8.290 nan 0.000 1.118 245 L N 0.915 121.959 121.223 -0.298 0.000 2.141 245 L HA 0.141 4.481 4.340 0.001 0.000 0.209 245 L C 2.518 179.324 176.870 -0.106 0.000 1.094 245 L CA 1.321 56.037 54.840 -0.206 0.000 0.763 245 L CB -0.055 41.881 42.059 -0.204 0.000 0.908 245 L HN 0.309 nan 8.230 nan 0.000 0.437 246 E N 0.367 120.525 120.200 -0.070 0.000 2.152 246 E HA -0.194 4.157 4.350 0.001 0.000 0.192 246 E C 2.204 178.838 176.600 0.056 0.000 0.983 246 E CA 0.959 57.380 56.400 0.035 0.000 0.818 246 E CB 0.096 29.825 29.700 0.049 0.000 0.758 246 E HN 0.470 nan 8.360 nan 0.000 0.467 247 A N 0.642 123.432 122.820 -0.050 0.000 1.968 247 A HA -0.029 4.291 4.320 0.001 0.000 0.217 247 A C 1.908 179.443 177.584 -0.081 0.000 1.169 247 A CA 0.513 52.507 52.037 -0.072 0.000 0.638 247 A CB -0.270 18.640 19.000 -0.150 0.000 0.812 247 A HN 0.257 nan 8.150 nan 0.000 0.446 248 L N -0.489 120.664 121.223 -0.116 0.000 2.675 248 L HA 0.049 4.390 4.340 0.001 0.000 0.239 248 L C 1.349 178.212 176.870 -0.011 0.000 1.151 248 L CA -0.110 54.674 54.840 -0.093 0.000 0.905 248 L CB 0.098 42.069 42.059 -0.147 0.000 1.057 248 L HN 0.261 nan 8.230 nan 0.000 0.435 249 L N -1.445 119.812 121.223 0.058 0.000 2.730 249 L HA 0.153 4.494 4.340 0.001 0.000 0.236 249 L C 1.863 178.841 176.870 0.181 0.000 1.061 249 L CA 0.747 55.695 54.840 0.179 0.000 0.898 249 L CB -0.442 41.795 42.059 0.297 0.000 1.270 249 L HN 0.084 nan 8.230 nan 0.000 0.500 250 N N 0.324 119.070 118.700 0.076 0.000 2.520 250 N HA -0.008 4.733 4.740 0.001 0.000 0.185 250 N C 1.319 176.763 175.510 -0.110 0.000 1.068 250 N CA 1.073 54.040 53.050 -0.138 0.000 0.911 250 N CB 0.374 38.802 38.487 -0.099 0.000 0.961 250 N HN 0.313 nan 8.380 nan 0.000 0.446 251 A N -0.972 121.821 122.820 -0.046 0.000 2.431 251 A HA 0.250 4.571 4.320 0.001 0.000 0.239 251 A C 1.484 179.058 177.584 -0.017 0.000 1.230 251 A CA -0.051 51.963 52.037 -0.039 0.000 0.928 251 A CB 0.388 19.367 19.000 -0.034 0.000 1.006 251 A HN 0.075 nan 8.150 nan 0.000 0.520 252 E N 0.003 120.207 120.200 0.007 0.000 2.399 252 E HA 0.110 4.461 4.350 0.001 0.000 0.205 252 E C 1.122 177.748 176.600 0.044 0.000 0.906 252 E CA 0.455 56.871 56.400 0.027 0.000 0.998 252 E CB 0.175 29.898 29.700 0.039 0.000 1.002 252 E HN 0.438 nan 8.360 nan 0.000 0.501 253 G N 1.909 110.749 108.800 0.067 0.000 2.544 253 G HA2 0.033 3.994 3.960 0.001 0.000 0.242 253 G HA3 0.033 3.994 3.960 0.001 0.000 0.242 253 G C -0.149 174.767 174.900 0.027 0.000 1.247 253 G CA -0.340 44.817 45.100 0.095 0.000 0.840 253 G HN -0.127 nan 8.290 nan 0.000 0.578 254 D N 1.044 121.465 120.400 0.035 0.000 2.417 254 D HA 0.121 4.761 4.640 0.001 0.000 0.250 254 D C 0.297 176.589 176.300 -0.012 0.000 1.166 254 D CA 0.484 54.489 54.000 0.009 0.000 0.881 254 D CB 1.145 41.953 40.800 0.013 0.000 1.164 254 D HN 0.277 nan 8.370 nan 0.000 0.467 255 E N 2.055 122.239 120.200 -0.026 0.000 2.265 255 E HA 0.074 4.425 4.350 0.001 0.000 0.272 255 E C 1.003 177.583 176.600 -0.034 0.000 1.067 255 E CA 0.029 56.404 56.400 -0.041 0.000 0.900 255 E CB 0.376 30.051 29.700 -0.042 0.000 1.017 255 E HN 0.425 nan 8.360 nan 0.000 0.431 256 N N 1.516 120.192 118.700 -0.040 0.000 2.228 256 N HA -0.030 4.710 4.740 0.001 0.000 0.299 256 N C -0.141 175.342 175.510 -0.045 0.000 0.829 256 N CA 0.371 53.400 53.050 -0.035 0.000 0.772 256 N CB -0.174 38.299 38.487 -0.024 0.000 2.041 256 N HN 0.451 nan 8.380 nan 0.000 1.019 257 C N 1.132 120.399 119.300 -0.055 0.000 2.822 257 C HA 0.846 5.307 4.460 0.001 0.000 0.341 257 C C 0.545 175.487 174.990 -0.080 0.000 1.301 257 C CA -1.523 57.453 59.018 -0.071 0.000 1.706 257 C CB 0.964 28.662 27.740 -0.070 0.000 2.178 257 C HN 0.357 nan 8.230 nan 0.000 0.481 258 I N 1.110 121.618 120.570 -0.103 0.000 2.533 258 I HA 0.533 4.703 4.170 0.001 0.000 0.284 258 I C -0.697 175.437 176.117 0.029 0.000 1.109 258 I CA 0.025 61.281 61.300 -0.074 0.000 1.412 258 I CB -0.734 37.122 38.000 -0.241 0.000 1.396 258 I HN 0.672 nan 8.210 nan 0.000 0.543 259 L N 6.602 127.860 121.223 0.058 0.000 2.408 259 L HA 0.683 5.024 4.340 0.001 0.000 0.268 259 L C -0.608 176.349 176.870 0.145 0.000 0.986 259 L CA -0.939 53.937 54.840 0.060 0.000 0.820 259 L CB 2.224 44.091 42.059 -0.320 0.000 1.303 259 L HN 0.337 nan 8.230 nan 0.000 0.411 260 V N 1.531 121.598 119.914 0.255 0.000 2.487 260 V HA 0.286 4.406 4.120 0.001 0.000 0.298 260 V C -0.634 175.600 176.094 0.233 0.000 1.028 260 V CA -0.562 61.866 62.300 0.214 0.000 0.860 260 V CB 2.042 33.958 31.823 0.156 0.000 0.991 260 V HN 0.931 nan 8.190 nan 0.000 0.427 261 C N 4.796 124.203 119.300 0.179 0.000 2.258 261 C HA 0.621 5.082 4.460 0.001 0.000 0.321 261 C C 0.644 175.713 174.990 0.132 0.000 1.168 261 C CA -0.221 58.898 59.018 0.169 0.000 1.531 261 C CB -0.296 27.527 27.740 0.139 0.000 2.095 261 C HN 0.966 nan 8.230 nan 0.000 0.449 262 T N 5.316 119.947 114.554 0.127 0.000 2.853 262 T HA 0.380 4.730 4.350 0.001 0.000 0.317 262 T C -0.450 174.236 174.700 -0.022 0.000 1.059 262 T CA -0.173 62.012 62.100 0.142 0.000 0.954 262 T CB -0.276 68.771 68.868 0.298 0.000 0.994 262 T HN 0.796 nan 8.240 nan 0.000 0.479 263 D N 4.086 124.452 120.400 -0.056 0.000 2.181 263 D HA 0.527 5.168 4.640 0.001 0.000 0.248 263 D C 0.057 176.270 176.300 -0.144 0.000 1.020 263 D CA -0.039 53.835 54.000 -0.210 0.000 0.891 263 D CB 1.625 42.398 40.800 -0.045 0.000 1.187 263 D HN 0.859 nan 8.370 nan 0.000 0.443 264 H N -1.640 117.524 119.070 0.156 0.000 3.110 264 H HA 0.625 5.181 4.556 0.001 0.000 0.277 264 H C -1.022 174.400 175.328 0.157 0.000 1.571 264 H CA -1.000 55.127 56.048 0.131 0.000 1.206 264 H CB 1.397 31.224 29.762 0.109 0.000 1.852 264 H HN 0.279 nan 8.280 nan 0.000 0.629 265 E N -0.914 119.486 120.200 0.334 0.000 2.369 265 E HA 0.424 4.775 4.350 0.001 0.000 0.270 265 E C -0.776 175.926 176.600 0.169 0.000 0.909 265 E CA -0.564 55.984 56.400 0.248 0.000 0.775 265 E CB 1.424 31.244 29.700 0.199 0.000 1.270 265 E HN 0.785 nan 8.360 nan 0.000 0.445 266 E N -0.028 120.257 120.200 0.141 0.000 4.289 266 E HA -0.186 4.164 4.350 0.001 0.000 0.375 266 E C 0.795 177.351 176.600 -0.074 0.000 0.624 266 E CA 0.879 57.328 56.400 0.082 0.000 1.443 266 E CB -1.305 28.461 29.700 0.109 0.000 1.807 266 E HN 0.322 nan 8.360 nan 0.000 0.378 267 V N -0.077 119.733 119.914 -0.174 0.000 2.332 267 V HA -0.211 3.909 4.120 0.001 0.000 0.248 267 V C 2.151 178.038 176.094 -0.346 0.000 1.055 267 V CA 2.322 64.447 62.300 -0.292 0.000 1.038 267 V CB -0.490 31.103 31.823 -0.382 0.000 0.651 267 V HN 0.488 nan 8.190 nan 0.000 0.450 268 G N -1.761 106.765 108.800 -0.456 0.000 3.094 268 G HA2 0.026 3.986 3.960 0.001 0.000 0.208 268 G HA3 0.026 3.986 3.960 0.001 0.000 0.208 268 G C 1.305 176.007 174.900 -0.330 0.000 1.189 268 G CA 1.062 45.946 45.100 -0.361 0.000 0.856 268 G HN 0.490 nan 8.290 nan 0.000 0.510 269 S N -2.567 112.983 115.700 -0.251 0.000 3.792 269 S HA 0.073 4.544 4.470 0.001 0.000 0.229 269 S C 1.213 175.744 174.600 -0.116 0.000 1.118 269 S CA 1.061 59.144 58.200 -0.195 0.000 0.877 269 S CB 0.213 63.319 63.200 -0.157 0.000 1.077 269 S HN 0.335 nan 8.310 nan 0.000 0.546 270 C N -0.670 118.566 119.300 -0.106 0.000 4.914 270 C HA 0.518 4.979 4.460 0.001 0.000 0.505 270 C C 1.267 176.144 174.990 -0.189 0.000 1.350 270 C CA 1.035 59.960 59.018 -0.156 0.000 2.421 270 C CB -0.190 27.446 27.740 -0.174 0.000 3.334 270 C HN 0.708 nan 8.230 nan 0.000 0.512 271 S N -0.647 114.985 115.700 -0.112 0.000 1.310 271 S HA -0.240 4.231 4.470 0.001 0.000 0.250 271 S C 0.636 175.225 174.600 -0.018 0.000 0.626 271 S CA 1.600 59.744 58.200 -0.093 0.000 1.079 271 S CB -1.500 61.628 63.200 -0.119 0.000 1.140 271 S HN 0.865 nan 8.310 nan 0.000 0.494 272 H N -0.115 118.938 119.070 -0.028 0.000 1.452 272 H HA -0.354 4.202 4.556 0.001 0.000 0.090 272 H C 1.113 176.413 175.328 -0.046 0.000 0.966 272 H CA 1.793 57.827 56.048 -0.022 0.000 1.901 272 H CB -0.753 29.006 29.762 -0.004 0.000 2.257 272 H HN 0.750 nan 8.280 nan 0.000 0.961 273 C N 1.476 120.854 119.300 0.131 0.000 2.520 273 C HA 0.372 4.832 4.460 0.001 0.000 0.369 273 C C 1.540 176.515 174.990 -0.026 0.000 1.244 273 C CA 1.117 60.141 59.018 0.010 0.000 1.677 273 C CB -1.335 26.397 27.740 -0.013 0.000 2.324 273 C HN 0.819 nan 8.230 nan 0.000 0.557 274 G N 4.116 112.850 108.800 -0.110 0.000 2.697 274 G HA2 -0.124 3.836 3.960 0.001 0.000 0.200 274 G HA3 -0.124 3.836 3.960 0.001 0.000 0.200 274 G C 0.889 175.624 174.900 -0.275 0.000 1.106 274 G CA 0.159 45.175 45.100 -0.139 0.000 0.748 274 G HN 1.350 nan 8.290 nan 0.000 0.503 275 A N -0.334 122.327 122.820 -0.264 0.000 2.252 275 A HA 0.570 4.891 4.320 0.001 0.000 0.213 275 A C 0.642 178.136 177.584 -0.150 0.000 1.188 275 A CA 1.700 53.424 52.037 -0.522 0.000 0.863 275 A CB 0.247 18.953 19.000 -0.492 0.000 0.893 275 A HN 0.634 nan 8.150 nan 0.000 0.495 276 D N -0.765 119.596 120.400 -0.065 0.000 2.472 276 D HA 0.444 5.084 4.640 0.001 0.000 0.248 276 D C -0.042 176.308 176.300 0.084 0.000 1.271 276 D CA 0.852 54.931 54.000 0.131 0.000 0.888 276 D CB 0.036 40.861 40.800 0.041 0.000 1.337 276 D HN 0.792 nan 8.370 nan 0.000 0.526 277 G N 3.093 111.949 108.800 0.092 0.000 2.850 277 G HA2 -0.078 3.882 3.960 0.001 0.000 0.686 277 G HA3 -0.078 3.882 3.960 0.001 0.000 0.686 277 G C -2.839 172.012 174.900 -0.083 0.000 1.164 277 G CA -0.874 44.258 45.100 0.054 0.000 0.826 277 G HN 0.366 nan 8.290 nan 0.000 0.586 278 P HA 0.539 nan 4.420 nan 0.000 0.297 278 P C 0.425 177.678 177.300 -0.078 0.000 1.342 278 P CA -0.803 62.283 63.100 -0.023 0.000 0.801 278 P CB 0.572 32.260 31.700 -0.021 0.000 0.920 279 F N 1.294 121.269 119.950 0.041 0.000 2.558 279 F HA 0.010 4.537 4.527 0.001 0.000 0.298 279 F C 1.117 176.950 175.800 0.055 0.000 1.119 279 F CA 0.385 58.419 58.000 0.058 0.000 1.451 279 F CB -0.342 38.704 39.000 0.077 0.000 1.091 279 F HN 0.151 nan 8.300 nan 0.000 0.563 280 L N 0.479 121.814 121.223 0.186 0.000 2.483 280 L HA -0.016 4.325 4.340 0.001 0.000 0.276 280 L C 1.294 178.137 176.870 -0.045 0.000 1.213 280 L CA 0.438 55.278 54.840 0.001 0.000 0.843 280 L CB -0.048 41.928 42.059 -0.138 0.000 1.107 280 L HN 0.250 nan 8.230 nan 0.000 0.487 281 E N -0.527 119.614 120.200 -0.099 0.000 4.976 281 E HA -0.397 3.953 4.350 0.001 0.000 0.222 281 E C 1.497 178.091 176.600 -0.011 0.000 0.944 281 E CA 1.885 58.247 56.400 -0.062 0.000 1.778 281 E CB -0.694 28.963 29.700 -0.072 0.000 1.790 281 E HN 0.847 nan 8.360 nan 0.000 0.404 282 Q N 0.258 120.064 119.800 0.009 0.000 2.119 282 Q HA -0.072 4.269 4.340 0.001 0.000 0.201 282 Q C 2.191 178.224 176.000 0.054 0.000 0.972 282 Q CA 1.916 57.737 55.803 0.029 0.000 0.847 282 Q CB 0.224 28.981 28.738 0.032 0.000 0.903 282 Q HN 0.281 nan 8.270 nan 0.000 0.433 283 V N -0.187 119.762 119.914 0.057 0.000 2.521 283 V HA -0.008 4.113 4.120 0.001 0.000 0.239 283 V C 0.754 176.865 176.094 0.028 0.000 1.053 283 V CA 0.422 62.711 62.300 -0.019 0.000 1.073 283 V CB 0.150 31.895 31.823 -0.129 0.000 0.746 283 V HN 0.263 nan 8.190 nan 0.000 0.476 284 L N 2.137 123.423 121.223 0.106 0.000 2.352 284 L HA 0.411 4.752 4.340 0.001 0.000 0.272 284 L C 0.770 177.689 176.870 0.081 0.000 1.109 284 L CA 0.691 55.643 54.840 0.187 0.000 0.952 284 L CB 0.154 42.391 42.059 0.297 0.000 1.314 284 L HN 0.219 nan 8.230 nan 0.000 0.427 285 R N 2.165 122.723 120.500 0.095 0.000 2.565 285 R HA 0.266 4.606 4.340 0.001 0.000 0.347 285 R C -0.452 175.877 176.300 0.048 0.000 1.010 285 R CA -0.259 55.865 56.100 0.040 0.000 1.126 285 R CB 0.551 30.860 30.300 0.016 0.000 1.331 285 R HN 0.395 nan 8.270 nan 0.000 0.552 286 R N 0.244 120.801 120.500 0.095 0.000 2.513 286 R HA 0.412 4.752 4.340 0.001 0.000 0.301 286 R C -0.854 175.495 176.300 0.082 0.000 0.968 286 R CA -0.673 55.479 56.100 0.086 0.000 0.872 286 R CB 1.400 31.771 30.300 0.118 0.000 1.177 286 R HN 0.029 nan 8.270 nan 0.000 0.444 287 L N 4.280 125.534 121.223 0.052 0.000 3.092 287 L HA -0.238 4.103 4.340 0.001 0.000 0.617 287 L C -0.729 176.170 176.870 0.048 0.000 1.006 287 L CA 0.135 55.002 54.840 0.044 0.000 1.302 287 L CB -0.515 41.571 42.059 0.045 0.000 1.573 287 L HN 0.705 nan 8.230 nan 0.000 0.771 288 L N 2.601 123.843 121.223 0.032 0.000 0.735 288 L HA -0.123 4.217 4.340 0.001 0.000 0.364 288 L C -1.134 175.749 176.870 0.022 0.000 1.004 288 L CA 0.429 55.286 54.840 0.027 0.000 1.222 288 L CB -0.129 41.952 42.059 0.037 0.000 0.325 288 L HN 0.497 nan 8.230 nan 0.000 0.197 289 P HA -0.088 nan 4.420 nan 0.000 0.200 289 P C 0.339 177.614 177.300 -0.040 0.000 1.007 289 P CA 1.358 64.445 63.100 -0.022 0.000 0.916 289 P CB 0.305 31.990 31.700 -0.025 0.000 0.696 290 E N -1.695 118.482 120.200 -0.039 0.000 3.254 290 E HA 0.237 4.587 4.350 0.001 0.000 0.184 290 E C 1.170 177.774 176.600 0.006 0.000 0.967 290 E CA 0.029 56.396 56.400 -0.055 0.000 1.311 290 E CB 0.447 30.075 29.700 -0.121 0.000 1.071 290 E HN 0.292 nan 8.360 nan 0.000 0.456 291 G N 0.720 109.536 108.800 0.027 0.000 2.557 291 G HA2 -0.077 3.884 3.960 0.001 0.000 0.213 291 G HA3 -0.077 3.884 3.960 0.001 0.000 0.213 291 G C 0.962 175.899 174.900 0.063 0.000 1.221 291 G CA 0.410 45.533 45.100 0.038 0.000 0.832 291 G HN 0.023 nan 8.290 nan 0.000 0.556 292 D N -0.071 120.370 120.400 0.069 0.000 2.500 292 D HA 0.324 4.964 4.640 0.001 0.000 0.217 292 D C 2.164 178.532 176.300 0.114 0.000 1.159 292 D CA 0.405 54.454 54.000 0.082 0.000 0.828 292 D CB 0.977 41.811 40.800 0.057 0.000 1.039 292 D HN 0.243 nan 8.370 nan 0.000 0.512 293 A N 0.543 123.444 122.820 0.135 0.000 1.873 293 A HA -0.056 4.264 4.320 0.001 0.000 0.215 293 A C 1.134 178.918 177.584 0.333 0.000 1.186 293 A CA 0.873 53.023 52.037 0.188 0.000 0.616 293 A CB -0.219 18.872 19.000 0.152 0.000 0.823 293 A HN 0.045 nan 8.150 nan 0.000 0.442 294 F N -0.726 119.265 119.950 0.069 0.000 2.123 294 F HA 0.399 4.926 4.527 0.001 0.000 0.257 294 F C 2.103 177.937 175.800 0.057 0.000 0.967 294 F CA -0.424 57.618 58.000 0.070 0.000 1.152 294 F CB -0.140 38.892 39.000 0.053 0.000 1.869 294 F HN 0.329 nan 8.300 nan 0.000 0.562 295 S N 0.011 115.791 115.700 0.134 0.000 4.151 295 S HA -0.408 4.063 4.470 0.001 0.000 0.533 295 S C 1.859 176.465 174.600 0.009 0.000 1.753 295 S CA 2.065 60.294 58.200 0.048 0.000 4.124 295 S CB -1.071 62.180 63.200 0.084 0.000 0.941 295 S HN 0.620 nan 8.310 nan 0.000 0.454 296 R N 1.516 122.040 120.500 0.041 0.000 2.091 296 R HA 0.007 4.348 4.340 0.001 0.000 0.238 296 R C 2.614 178.922 176.300 0.014 0.000 1.136 296 R CA 1.583 57.698 56.100 0.025 0.000 0.959 296 R CB -0.460 29.863 30.300 0.037 0.000 0.856 296 R HN 0.595 nan 8.270 nan 0.000 0.437 297 A N 1.449 124.290 122.820 0.034 0.000 1.898 297 A HA -0.070 4.251 4.320 0.001 0.000 0.214 297 A C 2.189 179.782 177.584 0.015 0.000 1.183 297 A CA 1.082 53.146 52.037 0.044 0.000 0.622 297 A CB -0.453 18.627 19.000 0.133 0.000 0.824 297 A HN 0.411 nan 8.150 nan 0.000 0.444 298 I N -3.519 116.991 120.570 -0.100 0.000 2.676 298 I HA -0.134 4.037 4.170 0.001 0.000 0.259 298 I C 1.843 177.888 176.117 -0.119 0.000 1.194 298 I CA 1.232 62.415 61.300 -0.196 0.000 1.473 298 I CB -0.346 37.332 38.000 -0.537 0.000 1.096 298 I HN 0.091 nan 8.210 nan 0.000 0.443 299 Q N 0.919 120.669 119.800 -0.084 0.000 2.389 299 Q HA 0.059 4.399 4.340 0.001 0.000 0.204 299 Q C 1.895 177.866 176.000 -0.049 0.000 0.944 299 Q CA 0.614 56.381 55.803 -0.060 0.000 0.908 299 Q CB -0.125 28.588 28.738 -0.043 0.000 1.002 299 Q HN 0.470 nan 8.270 nan 0.000 0.493 300 R N 0.309 120.789 120.500 -0.034 0.000 2.317 300 R HA 0.198 4.539 4.340 0.001 0.000 0.208 300 R C 0.065 176.354 176.300 -0.019 0.000 0.914 300 R CA 0.062 56.144 56.100 -0.030 0.000 1.060 300 R CB 0.428 30.714 30.300 -0.023 0.000 1.015 300 R HN 0.033 nan 8.270 nan 0.000 0.498 301 S N -0.124 115.575 115.700 -0.002 0.000 2.730 301 S HA 0.528 4.998 4.470 0.001 0.000 0.284 301 S C -0.464 174.153 174.600 0.028 0.000 1.153 301 S CA -0.529 57.702 58.200 0.051 0.000 0.995 301 S CB 1.886 65.145 63.200 0.100 0.000 1.058 301 S HN 0.197 nan 8.310 nan 0.000 0.552 302 L N 2.076 123.362 121.223 0.105 0.000 2.611 302 L HA 0.471 4.812 4.340 0.001 0.000 0.263 302 L C -1.624 175.350 176.870 0.173 0.000 0.969 302 L CA -0.565 54.345 54.840 0.116 0.000 0.894 302 L CB 1.295 43.465 42.059 0.184 0.000 1.229 302 L HN 0.532 nan 8.230 nan 0.000 0.416 303 L N 5.656 126.894 121.223 0.024 0.000 2.350 303 L HA 0.730 5.070 4.340 0.001 0.000 0.275 303 L C -1.023 175.748 176.870 -0.164 0.000 1.099 303 L CA 0.077 54.897 54.840 -0.033 0.000 0.808 303 L CB 1.704 43.708 42.059 -0.093 0.000 1.149 303 L HN 0.330 nan 8.230 nan 0.000 0.442 304 V N 3.332 123.104 119.914 -0.236 0.000 2.709 304 V HA 0.611 4.731 4.120 0.001 0.000 0.308 304 V C -0.462 175.466 176.094 -0.276 0.000 1.062 304 V CA -0.560 61.491 62.300 -0.414 0.000 0.901 304 V CB 2.022 33.371 31.823 -0.791 0.000 1.003 304 V HN 0.921 nan 8.190 nan 0.000 0.425 305 S N 2.548 118.086 115.700 -0.269 0.000 2.475 305 S HA 0.813 5.284 4.470 0.001 0.000 0.298 305 S C -0.072 174.408 174.600 -0.200 0.000 1.119 305 S CA -0.429 57.659 58.200 -0.188 0.000 1.085 305 S CB 1.841 64.945 63.200 -0.160 0.000 1.028 305 S HN 1.225 nan 8.310 nan 0.000 0.489 306 A N 2.411 125.145 122.820 -0.144 0.000 2.838 306 A HA 0.528 4.849 4.320 0.001 0.000 0.337 306 A C -0.057 177.325 177.584 -0.336 0.000 1.383 306 A CA -0.592 51.388 52.037 -0.095 0.000 0.985 306 A CB -0.343 18.720 19.000 0.106 0.000 1.157 306 A HN 0.851 nan 8.150 nan 0.000 0.497 307 D N 0.933 121.121 120.400 -0.353 0.000 2.446 307 D HA 0.370 5.011 4.640 0.001 0.000 0.288 307 D C -0.341 175.641 176.300 -0.530 0.000 1.195 307 D CA -0.090 53.656 54.000 -0.423 0.000 1.095 307 D CB 0.552 41.179 40.800 -0.289 0.000 1.153 307 D HN 0.380 nan 8.370 nan 0.000 0.568 308 N N -0.672 117.823 118.700 -0.342 0.000 2.549 308 N HA 0.585 5.325 4.740 0.001 0.000 0.281 308 N C -1.387 173.942 175.510 -0.303 0.000 1.084 308 N CA -0.506 52.394 53.050 -0.251 0.000 0.862 308 N CB 1.966 40.347 38.487 -0.177 0.000 1.333 308 N HN 0.415 nan 8.380 nan 0.000 0.523 309 A N 1.245 123.922 122.820 -0.240 0.000 2.304 309 A HA 0.325 4.645 4.320 0.001 0.000 0.271 309 A C 0.485 177.863 177.584 -0.343 0.000 1.091 309 A CA -0.125 51.733 52.037 -0.297 0.000 0.812 309 A CB 0.384 19.297 19.000 -0.146 0.000 1.056 309 A HN 0.739 nan 8.150 nan 0.000 0.489 310 H N 1.168 120.130 119.070 -0.179 0.000 2.273 310 H HA 0.301 4.858 4.556 0.002 0.000 0.311 310 H C 1.359 176.636 175.328 -0.086 0.000 1.057 310 H CA 1.183 56.999 56.048 -0.386 0.000 1.360 310 H CB -0.529 28.793 29.762 -0.733 0.000 1.414 310 H HN 1.353 nan 8.280 nan 0.000 0.516 311 G N 0.682 109.601 108.800 0.199 0.000 2.767 311 G HA2 -0.179 3.781 3.960 0.001 0.000 0.686 311 G HA3 -0.179 3.781 3.960 0.001 0.000 0.686 311 G C -0.009 175.238 174.900 0.578 0.000 1.213 311 G CA -0.142 45.084 45.100 0.209 0.000 0.803 311 G HN 0.551 nan 8.290 nan 0.000 0.603 312 V N 0.661 120.921 119.914 0.576 0.000 2.583 312 V HA 0.189 4.309 4.120 0.001 0.000 0.302 312 V C 1.117 177.520 176.094 0.515 0.000 1.033 312 V CA 0.097 62.780 62.300 0.639 0.000 1.194 312 V CB 0.611 32.689 31.823 0.425 0.000 0.879 312 V HN 0.999 nan 8.190 nan 0.000 0.482 313 H N 8.936 128.263 119.070 0.429 0.000 2.690 313 H HA 0.271 4.828 4.556 0.002 0.000 0.314 313 H C -1.539 173.862 175.328 0.123 0.000 1.069 313 H CA -1.850 54.325 56.048 0.211 0.000 1.436 313 H CB 2.166 31.910 29.762 -0.030 0.000 1.462 313 H HN 0.538 nan 8.280 nan 0.000 0.511 314 P HA -0.107 nan 4.420 nan 0.000 0.225 314 P C 0.456 177.815 177.300 0.098 0.000 1.148 314 P CA 1.046 64.209 63.100 0.104 0.000 0.779 314 P CB 0.688 32.405 31.700 0.028 0.000 0.780 315 N N -1.510 117.304 118.700 0.189 0.000 2.463 315 N HA 0.007 4.748 4.740 0.001 0.000 0.183 315 N C 0.098 175.372 175.510 -0.393 0.000 1.064 315 N CA 0.397 53.344 53.050 -0.172 0.000 0.879 315 N CB 0.110 38.374 38.487 -0.372 0.000 1.148 315 N HN 0.240 nan 8.380 nan 0.000 0.451 316 Y N 1.071 121.332 120.300 -0.064 0.000 2.793 316 Y HA 0.460 5.010 4.550 -0.000 0.000 0.374 316 Y C 1.217 177.126 175.900 0.015 0.000 1.135 316 Y CA -0.673 57.350 58.100 -0.129 0.000 1.451 316 Y CB 0.338 38.586 38.460 -0.355 0.000 1.541 316 Y HN 0.014 nan 8.280 nan 0.000 0.546 317 A N 0.212 123.111 122.820 0.131 0.000 2.067 317 A HA -0.137 4.184 4.320 0.001 0.000 0.219 317 A C 1.508 179.165 177.584 0.123 0.000 1.158 317 A CA 1.411 53.532 52.037 0.140 0.000 0.661 317 A CB -0.230 18.822 19.000 0.086 0.000 0.801 317 A HN 0.610 nan 8.150 nan 0.000 0.452 318 D N -1.445 119.011 120.400 0.093 0.000 2.690 318 D HA 0.068 4.708 4.640 0.001 0.000 0.236 318 D C 0.617 176.953 176.300 0.059 0.000 1.218 318 D CA -0.174 53.869 54.000 0.072 0.000 0.829 318 D CB 0.002 40.831 40.800 0.048 0.000 1.009 318 D HN 0.199 nan 8.370 nan 0.000 0.482 319 R N -0.344 120.186 120.500 0.051 0.000 2.509 319 R HA 0.223 4.564 4.340 0.001 0.000 0.297 319 R C -0.051 176.160 176.300 -0.148 0.000 0.951 319 R CA -0.098 55.967 56.100 -0.059 0.000 1.103 319 R CB 0.470 30.707 30.300 -0.105 0.000 1.283 319 R HN 0.383 nan 8.270 nan 0.000 0.534 320 H N -0.218 118.956 119.070 0.172 0.000 2.906 320 H HA 0.334 4.891 4.556 0.002 0.000 0.337 320 H C -0.844 174.573 175.328 0.148 0.000 1.257 320 H CA -0.973 55.190 56.048 0.193 0.000 1.192 320 H CB 1.995 31.901 29.762 0.240 0.000 1.912 320 H HN -0.034 nan 8.280 nan 0.000 0.573 321 D N 0.163 120.755 120.400 0.321 0.000 2.927 321 D HA 0.385 5.025 4.640 0.001 0.000 0.219 321 D C 0.481 176.821 176.300 0.067 0.000 1.248 321 D CA -0.043 54.044 54.000 0.146 0.000 0.861 321 D CB 1.974 42.839 40.800 0.109 0.000 1.677 321 D HN 0.841 nan 8.370 nan 0.000 0.511 322 A N 3.485 126.302 122.820 -0.005 0.000 4.404 322 A HA -0.397 3.924 4.320 0.001 0.000 0.367 322 A C 0.373 177.963 177.584 0.010 0.000 1.591 322 A CA 2.234 54.245 52.037 -0.044 0.000 0.807 322 A CB -2.637 16.317 19.000 -0.078 0.000 1.524 322 A HN 1.003 nan 8.150 nan 0.000 0.540 323 N N 2.340 121.049 118.700 0.015 0.000 2.431 323 N HA 0.466 5.206 4.740 0.001 0.000 0.265 323 N C -0.066 175.585 175.510 0.236 0.000 1.184 323 N CA 0.934 54.061 53.050 0.128 0.000 0.943 323 N CB 0.164 38.658 38.487 0.012 0.000 1.080 323 N HN 1.062 nan 8.380 nan 0.000 0.477 324 H N -0.345 118.722 119.070 -0.005 0.000 4.854 324 H HA 0.800 5.356 4.556 0.001 0.000 0.255 324 H C -0.103 175.177 175.328 -0.080 0.000 1.334 324 H CA -1.295 54.696 56.048 -0.095 0.000 0.630 324 H CB 0.614 30.364 29.762 -0.020 0.000 1.417 324 H HN 0.586 nan 8.280 nan 0.000 0.481 325 G N 1.455 110.033 108.800 -0.369 0.000 3.112 325 G HA2 0.111 4.071 3.960 0.001 0.000 0.234 325 G HA3 0.111 4.071 3.960 0.001 0.000 0.234 325 G C -3.333 171.489 174.900 -0.130 0.000 3.847 325 G CA -0.511 44.412 45.100 -0.295 0.000 0.449 325 G HN 0.446 nan 8.290 nan 0.000 0.332 326 P HA 0.449 nan 4.420 nan 0.000 0.272 326 P C 0.798 178.114 177.300 0.026 0.000 1.230 326 P CA 0.165 63.278 63.100 0.023 0.000 0.788 326 P CB 0.992 32.717 31.700 0.042 0.000 0.949 327 A N 1.865 124.728 122.820 0.072 0.000 2.429 327 A HA 0.241 4.562 4.320 0.001 0.000 0.242 327 A C 0.506 178.137 177.584 0.078 0.000 1.088 327 A CA 0.022 52.109 52.037 0.084 0.000 0.784 327 A CB -1.049 18.012 19.000 0.101 0.000 1.038 327 A HN 0.568 nan 8.150 nan 0.000 0.501 328 L N -0.327 120.967 121.223 0.118 0.000 3.754 328 L HA -0.167 4.174 4.340 0.001 0.000 0.410 328 L C -0.293 176.654 176.870 0.128 0.000 1.230 328 L CA 0.899 55.831 54.840 0.154 0.000 0.901 328 L CB -2.272 39.841 42.059 0.090 0.000 1.982 328 L HN 0.827 nan 8.230 nan 0.000 0.822 329 N N -1.054 117.718 118.700 0.119 0.000 2.647 329 N HA 0.718 5.458 4.740 0.001 0.000 0.266 329 N C 0.387 175.889 175.510 -0.013 0.000 1.373 329 N CA -0.008 53.017 53.050 -0.042 0.000 0.807 329 N CB 1.481 39.911 38.487 -0.095 0.000 1.513 329 N HN 0.109 nan 8.380 nan 0.000 0.505 330 G N -0.962 107.683 108.800 -0.258 0.000 2.684 330 G HA2 0.353 4.314 3.960 0.001 0.000 0.255 330 G HA3 0.353 4.314 3.960 0.001 0.000 0.255 330 G C 0.337 175.238 174.900 0.002 0.000 1.219 330 G CA -0.309 44.725 45.100 -0.110 0.000 0.901 330 G HN 0.463 nan 8.290 nan 0.000 0.548 331 G N 0.432 109.272 108.800 0.066 0.000 2.298 331 G HA2 0.433 4.394 3.960 0.001 0.000 0.263 331 G HA3 0.433 4.394 3.960 0.001 0.000 0.263 331 G C -2.448 172.505 174.900 0.088 0.000 1.229 331 G CA -0.488 44.677 45.100 0.107 0.000 0.976 331 G HN 0.411 nan 8.290 nan 0.000 0.459 332 P HA 0.156 nan 4.420 nan 0.000 0.276 332 P C 0.044 177.381 177.300 0.062 0.000 1.235 332 P CA -0.486 62.634 63.100 0.033 0.000 0.772 332 P CB 1.372 33.068 31.700 -0.006 0.000 0.871 333 V N 5.687 125.655 119.914 0.091 0.000 2.381 333 V HA 0.064 4.185 4.120 0.001 0.000 0.257 333 V C 0.716 176.865 176.094 0.091 0.000 1.057 333 V CA 0.036 62.399 62.300 0.104 0.000 1.013 333 V CB -0.912 30.992 31.823 0.135 0.000 1.069 333 V HN 0.386 nan 8.190 nan 0.000 0.484 334 I N 5.585 126.193 120.570 0.063 0.000 2.379 334 I HA 0.287 4.457 4.170 0.001 0.000 0.290 334 I C 0.428 176.611 176.117 0.111 0.000 1.063 334 I CA 0.153 61.500 61.300 0.078 0.000 1.351 334 I CB 0.225 38.273 38.000 0.079 0.000 1.410 334 I HN 0.478 nan 8.210 nan 0.000 0.505 335 K N 7.952 128.391 120.400 0.065 0.000 2.559 335 K HA 0.665 4.985 4.320 0.001 0.000 0.249 335 K C -1.059 175.482 176.600 -0.099 0.000 0.958 335 K CA -0.310 56.008 56.287 0.051 0.000 0.901 335 K CB 1.712 34.298 32.500 0.144 0.000 1.124 335 K HN 0.513 nan 8.250 nan 0.000 0.437 336 I N 2.333 122.758 120.570 -0.241 0.000 2.647 336 I HA 0.252 4.423 4.170 0.001 0.000 0.295 336 I C 0.456 176.415 176.117 -0.265 0.000 1.078 336 I CA -0.603 60.460 61.300 -0.395 0.000 1.048 336 I CB 1.966 39.437 38.000 -0.882 0.000 1.239 336 I HN 0.698 nan 8.210 nan 0.000 0.421 337 N N 2.219 120.821 118.700 -0.165 0.000 2.104 337 N HA -0.036 4.704 4.740 0.001 0.000 0.227 337 N C 0.997 176.457 175.510 -0.082 0.000 1.321 337 N CA 0.151 53.143 53.050 -0.097 0.000 0.877 337 N CB 0.441 38.905 38.487 -0.039 0.000 1.117 337 N HN 0.591 nan 8.380 nan 0.000 0.486 338 S N 2.178 117.824 115.700 -0.089 0.000 2.436 338 S HA -0.062 4.409 4.470 0.001 0.000 0.208 338 S C 1.225 175.790 174.600 -0.060 0.000 1.063 338 S CA 0.965 59.130 58.200 -0.057 0.000 1.120 338 S CB -0.494 62.680 63.200 -0.043 0.000 1.053 338 S HN 0.220 nan 8.310 nan 0.000 0.407 339 N N 0.281 118.937 118.700 -0.073 0.000 2.238 339 N HA 0.340 5.081 4.740 0.001 0.000 0.235 339 N C 0.682 176.154 175.510 -0.063 0.000 1.209 339 N CA -0.005 53.012 53.050 -0.054 0.000 0.879 339 N CB 0.724 39.190 38.487 -0.036 0.000 1.136 339 N HN 0.617 nan 8.380 nan 0.000 0.517 340 Q N -0.617 119.114 119.800 -0.115 0.000 2.459 340 Q HA 0.279 4.620 4.340 0.001 0.000 0.260 340 Q C -0.425 175.516 176.000 -0.098 0.000 0.828 340 Q CA -0.359 55.381 55.803 -0.105 0.000 0.987 340 Q CB 1.076 29.687 28.738 -0.213 0.000 1.216 340 Q HN -0.014 nan 8.270 nan 0.000 0.558 341 R N 1.640 122.019 120.500 -0.202 0.000 2.709 341 R HA -0.186 4.155 4.340 0.001 0.000 0.275 341 R C -1.485 174.828 176.300 0.022 0.000 0.947 341 R CA 0.528 56.556 56.100 -0.120 0.000 0.784 341 R CB -1.475 28.798 30.300 -0.044 0.000 2.000 341 R HN 0.361 nan 8.270 nan 0.000 0.517 342 Y N 0.624 120.895 120.300 -0.049 0.000 2.286 342 Y HA 0.362 4.912 4.550 0.001 0.000 0.347 342 Y C 1.773 177.644 175.900 -0.048 0.000 1.351 342 Y CA -0.679 57.388 58.100 -0.055 0.000 1.640 342 Y CB 0.242 38.660 38.460 -0.069 0.000 1.560 342 Y HN 0.551 nan 8.280 nan 0.000 0.574 343 A N -0.121 122.778 122.820 0.132 0.000 3.656 343 A HA 0.269 4.590 4.320 0.001 0.000 0.151 343 A C 0.193 177.802 177.584 0.043 0.000 1.657 343 A CA 0.377 52.440 52.037 0.044 0.000 1.148 343 A CB -1.122 17.875 19.000 -0.006 0.000 1.569 343 A HN 0.814 nan 8.150 nan 0.000 0.709 344 T N 0.813 115.377 114.554 0.015 0.000 1.726 344 T HA -0.112 4.238 4.350 0.001 0.000 0.622 344 T C -0.213 174.507 174.700 0.034 0.000 0.932 344 T CA 0.849 62.963 62.100 0.023 0.000 3.307 344 T CB -1.838 67.054 68.868 0.040 0.000 1.917 344 T HN 1.160 nan 8.240 nan 0.000 0.408 345 N N 0.736 119.454 118.700 0.030 0.000 2.909 345 N HA 0.669 5.409 4.740 0.001 0.000 0.326 345 N C 1.429 176.968 175.510 0.049 0.000 1.368 345 N CA -0.252 52.818 53.050 0.033 0.000 0.797 345 N CB 0.043 38.541 38.487 0.018 0.000 1.150 345 N HN 0.224 nan 8.380 nan 0.000 0.550 346 S N -0.305 115.421 115.700 0.044 0.000 2.338 346 S HA -0.171 4.299 4.470 0.001 0.000 0.218 346 S C 1.114 175.760 174.600 0.076 0.000 1.032 346 S CA 1.402 59.634 58.200 0.053 0.000 0.999 346 S CB -0.841 62.383 63.200 0.040 0.000 0.905 346 S HN 0.796 nan 8.310 nan 0.000 0.439 347 E N 0.906 121.148 120.200 0.072 0.000 2.403 347 E HA 0.141 4.492 4.350 0.001 0.000 0.187 347 E C 0.499 177.176 176.600 0.127 0.000 1.073 347 E CA 0.386 56.850 56.400 0.106 0.000 0.888 347 E CB -0.240 29.495 29.700 0.059 0.000 1.035 347 E HN 0.323 nan 8.360 nan 0.000 0.471 348 T N 0.198 114.822 114.554 0.116 0.000 3.085 348 T HA 0.186 4.537 4.350 0.001 0.000 0.241 348 T C 1.922 176.732 174.700 0.184 0.000 0.988 348 T CA 0.563 62.736 62.100 0.122 0.000 1.117 348 T CB 0.181 69.076 68.868 0.045 0.000 0.978 348 T HN 0.311 nan 8.240 nan 0.000 0.454 349 A N 1.450 124.359 122.820 0.149 0.000 1.898 349 A HA 0.190 4.511 4.320 0.001 0.000 0.216 349 A C 2.450 180.142 177.584 0.180 0.000 1.181 349 A CA 1.856 53.989 52.037 0.160 0.000 0.620 349 A CB -1.242 17.828 19.000 0.116 0.000 0.819 349 A HN 0.485 nan 8.150 nan 0.000 0.442 350 G N -2.234 106.669 108.800 0.172 0.000 2.448 350 G HA2 -0.107 3.854 3.960 0.001 0.000 0.218 350 G HA3 -0.107 3.854 3.960 0.001 0.000 0.218 350 G C 1.270 176.293 174.900 0.205 0.000 1.135 350 G CA 0.838 46.032 45.100 0.156 0.000 0.784 350 G HN 0.432 nan 8.290 nan 0.000 0.543 351 F N -0.841 119.193 119.950 0.141 0.000 2.710 351 F HA 0.429 4.956 4.527 0.001 0.000 0.298 351 F C 0.524 176.471 175.800 0.245 0.000 1.137 351 F CA -0.189 57.920 58.000 0.181 0.000 1.444 351 F CB 0.398 39.498 39.000 0.166 0.000 1.111 351 F HN 0.066 nan 8.300 nan 0.000 0.580 352 F N 0.583 120.633 119.950 0.167 0.000 2.679 352 F HA 0.343 4.871 4.527 0.001 0.000 0.354 352 F C 0.885 176.704 175.800 0.031 0.000 1.423 352 F CA -0.199 57.843 58.000 0.070 0.000 1.141 352 F CB -0.210 38.809 39.000 0.031 0.000 1.168 352 F HN -0.146 nan 8.300 nan 0.000 0.530 353 R N -1.123 119.351 120.500 -0.044 0.000 3.071 353 R HA -0.006 4.335 4.340 0.001 0.000 0.138 353 R C 1.612 177.870 176.300 -0.069 0.000 0.826 353 R CA 0.216 56.281 56.100 -0.059 0.000 1.659 353 R CB -0.314 30.008 30.300 0.035 0.000 1.678 353 R HN 0.456 nan 8.270 nan 0.000 0.514 354 H N 1.215 120.208 119.070 -0.129 0.000 2.428 354 H HA 0.002 4.559 4.556 0.001 0.000 0.296 354 H C 1.657 176.872 175.328 -0.188 0.000 1.062 354 H CA 1.146 57.106 56.048 -0.146 0.000 1.350 354 H CB 0.514 30.187 29.762 -0.149 0.000 1.403 354 H HN 0.184 nan 8.280 nan 0.000 0.533 355 L N 0.835 121.857 121.223 -0.335 0.000 2.201 355 L HA -0.130 4.211 4.340 0.001 0.000 0.212 355 L C 2.601 179.246 176.870 -0.375 0.000 1.105 355 L CA 1.146 55.765 54.840 -0.369 0.000 0.775 355 L CB -1.254 40.672 42.059 -0.222 0.000 0.913 355 L HN 0.430 nan 8.230 nan 0.000 0.440 356 C N -0.392 118.659 119.300 -0.414 0.000 2.492 356 C HA -0.109 4.351 4.460 0.001 0.000 0.279 356 C C 2.794 177.642 174.990 -0.237 0.000 1.335 356 C CA 0.727 59.529 59.018 -0.361 0.000 1.734 356 C CB -0.343 27.157 27.740 -0.399 0.000 2.027 356 C HN 0.617 nan 8.230 nan 0.000 0.496 357 Q N -0.032 119.640 119.800 -0.214 0.000 2.119 357 Q HA -0.196 4.145 4.340 0.001 0.000 0.201 357 Q C 1.923 177.822 176.000 -0.168 0.000 0.972 357 Q CA 1.670 57.382 55.803 -0.151 0.000 0.847 357 Q CB -0.365 28.321 28.738 -0.086 0.000 0.903 357 Q HN 0.679 nan 8.270 nan 0.000 0.433 358 D N -0.453 119.785 120.400 -0.271 0.000 2.144 358 D HA -0.079 4.562 4.640 0.001 0.000 0.199 358 D C 0.497 176.703 176.300 -0.156 0.000 0.984 358 D CA 0.914 54.765 54.000 -0.249 0.000 0.834 358 D CB 0.212 40.780 40.800 -0.387 0.000 0.955 358 D HN 0.099 nan 8.370 nan 0.000 0.465 359 S N 0.568 116.178 115.700 -0.151 0.000 2.552 359 S HA 0.144 4.615 4.470 0.001 0.000 0.246 359 S C -0.755 173.802 174.600 -0.072 0.000 1.019 359 S CA -0.265 57.878 58.200 -0.095 0.000 1.045 359 S CB 0.489 63.639 63.200 -0.084 0.000 0.784 359 S HN 0.224 nan 8.310 nan 0.000 0.453 360 E N 0.401 120.553 120.200 -0.079 0.000 7.548 360 E HA -0.136 4.215 4.350 0.001 0.000 0.443 360 E C 0.180 176.734 176.600 -0.077 0.000 0.387 360 E CA 0.111 56.475 56.400 -0.060 0.000 0.714 360 E CB -0.641 29.044 29.700 -0.023 0.000 0.961 360 E HN 0.303 nan 8.360 nan 0.000 0.264 361 V N -0.021 119.836 119.914 -0.096 0.000 4.037 361 V HA 0.463 4.583 4.120 0.001 0.000 0.263 361 V C -1.756 174.220 176.094 -0.197 0.000 0.880 361 V CA -0.424 61.795 62.300 -0.135 0.000 0.823 361 V CB -0.436 31.316 31.823 -0.119 0.000 1.171 361 V HN 0.633 nan 8.190 nan 0.000 0.378 362 P HA 0.463 nan 4.420 nan 0.000 0.297 362 P C -0.873 176.319 177.300 -0.180 0.000 1.331 362 P CA -0.187 62.795 63.100 -0.197 0.000 0.803 362 P CB 1.399 32.985 31.700 -0.191 0.000 0.929 363 V N 4.229 124.067 119.914 -0.127 0.000 2.465 363 V HA 0.244 4.364 4.120 0.001 0.000 0.279 363 V C 0.009 176.069 176.094 -0.056 0.000 1.045 363 V CA 0.091 62.338 62.300 -0.088 0.000 0.938 363 V CB 0.990 32.760 31.823 -0.088 0.000 0.986 363 V HN 0.535 nan 8.190 nan 0.000 0.467 364 Q N 3.578 123.355 119.800 -0.038 0.000 2.823 364 Q HA 0.808 5.149 4.340 0.001 0.000 0.230 364 Q C -0.847 175.164 176.000 0.019 0.000 1.026 364 Q CA -0.633 55.150 55.803 -0.033 0.000 0.940 364 Q CB 2.121 30.808 28.738 -0.085 0.000 1.382 364 Q HN 0.928 nan 8.270 nan 0.000 0.502 365 S N -0.830 114.893 115.700 0.039 0.000 2.547 365 S HA 0.672 5.143 4.470 0.001 0.000 0.270 365 S C -0.985 173.737 174.600 0.204 0.000 1.150 365 S CA -0.787 57.481 58.200 0.114 0.000 0.850 365 S CB 1.134 64.407 63.200 0.121 0.000 1.118 365 S HN 0.691 nan 8.310 nan 0.000 0.461 366 F N -0.409 119.543 119.950 0.003 0.000 2.183 366 F HA -0.141 4.386 4.527 0.000 0.000 0.318 366 F C 0.495 176.287 175.800 -0.013 0.000 1.277 366 F CA 0.850 58.855 58.000 0.010 0.000 0.914 366 F CB -0.431 38.578 39.000 0.015 0.000 4.133 366 F HN 0.851 nan 8.300 nan 0.000 0.140 367 V N 1.076 120.843 119.914 -0.244 0.000 3.406 367 V HA 0.184 4.305 4.120 0.001 0.000 0.266 367 V C 0.096 176.276 176.094 0.144 0.000 1.697 367 V CA 1.294 63.577 62.300 -0.028 0.000 1.046 367 V CB 0.876 32.698 31.823 -0.001 0.000 0.879 367 V HN 1.003 nan 8.190 nan 0.000 0.399 368 T N 0.088 114.513 114.554 -0.215 0.000 2.804 368 T HA 0.658 5.009 4.350 0.001 0.000 0.272 368 T C -0.512 174.311 174.700 0.206 0.000 0.986 368 T CA -0.489 61.575 62.100 -0.060 0.000 0.999 368 T CB 1.698 70.411 68.868 -0.258 0.000 1.307 368 T HN 0.341 nan 8.240 nan 0.000 0.586 369 R N -0.155 120.439 120.500 0.156 0.000 2.837 369 R HA 0.488 4.829 4.340 0.001 0.000 0.271 369 R C 1.179 177.567 176.300 0.146 0.000 0.993 369 R CA -0.705 55.522 56.100 0.211 0.000 0.931 369 R CB 1.630 32.011 30.300 0.133 0.000 1.206 369 R HN 0.578 nan 8.270 nan 0.000 0.474 370 S N 0.448 116.236 115.700 0.147 0.000 2.382 370 S HA -0.183 4.288 4.470 0.001 0.000 0.228 370 S C 1.139 175.770 174.600 0.051 0.000 1.027 370 S CA 1.879 60.136 58.200 0.096 0.000 0.991 370 S CB -0.108 63.138 63.200 0.078 0.000 0.823 370 S HN 0.671 nan 8.310 nan 0.000 0.469 371 D N -0.149 120.279 120.400 0.045 0.000 2.201 371 D HA 0.139 4.779 4.640 0.001 0.000 0.209 371 D C 1.102 177.411 176.300 0.015 0.000 0.961 371 D CA 0.534 54.548 54.000 0.025 0.000 0.861 371 D CB 0.093 40.906 40.800 0.022 0.000 0.997 371 D HN 0.243 nan 8.370 nan 0.000 0.486 372 M N -0.592 119.020 119.600 0.020 0.000 2.066 372 M HA 0.401 4.882 4.480 0.001 0.000 0.203 372 M C -0.094 176.202 176.300 -0.006 0.000 1.145 372 M CA 0.616 55.918 55.300 0.003 0.000 1.084 372 M CB 0.789 33.389 32.600 0.001 0.000 1.177 372 M HN 0.191 nan 8.290 nan 0.000 0.588 373 G N 0.641 109.431 108.800 -0.016 0.000 3.172 373 G HA2 -0.068 3.893 3.960 0.001 0.000 0.686 373 G HA3 -0.068 3.893 3.960 0.001 0.000 0.686 373 G C -1.019 173.868 174.900 -0.021 0.000 1.009 373 G CA -0.514 44.572 45.100 -0.022 0.000 0.787 373 G HN 1.291 nan 8.290 nan 0.000 0.559 374 C N 2.414 121.712 119.300 -0.004 0.000 2.686 374 C HA 1.026 5.487 4.460 0.001 0.000 0.318 374 C C 1.766 176.773 174.990 0.029 0.000 1.160 374 C CA 0.465 59.482 59.018 -0.002 0.000 1.396 374 C CB 1.277 29.006 27.740 -0.019 0.000 1.924 374 C HN 3.019 nan 8.230 nan 0.000 0.471 375 G N 2.352 111.170 108.800 0.031 0.000 2.699 375 G HA2 -0.235 3.725 3.960 0.001 0.000 0.351 375 G HA3 -0.235 3.725 3.960 0.001 0.000 0.351 375 G C 0.809 175.789 174.900 0.132 0.000 1.191 375 G CA 1.986 47.118 45.100 0.052 0.000 0.953 375 G HN 2.861 nan 8.290 nan 0.000 0.557 376 S N -0.548 115.195 115.700 0.070 0.000 3.608 376 S HA -0.130 4.341 4.470 0.001 0.000 0.382 376 S C 0.742 175.310 174.600 -0.054 0.000 0.945 376 S CA 1.737 59.945 58.200 0.014 0.000 1.256 376 S CB -1.861 61.365 63.200 0.042 0.000 0.913 376 S HN 2.503 nan 8.310 nan 0.000 0.518 377 T N 1.606 116.139 114.554 -0.036 0.000 4.099 377 T HA 0.382 4.733 4.350 0.001 0.000 0.223 377 T C 0.921 175.559 174.700 -0.104 0.000 0.968 377 T CA -0.230 61.840 62.100 -0.051 0.000 0.966 377 T CB -0.699 68.148 68.868 -0.034 0.000 1.328 377 T HN 0.783 nan 8.240 nan 0.000 0.783 378 I N -0.119 120.340 120.570 -0.184 0.000 2.578 378 I HA 0.409 4.580 4.170 0.001 0.000 0.286 378 I C 1.138 177.214 176.117 -0.067 0.000 1.126 378 I CA 0.051 61.275 61.300 -0.127 0.000 1.380 378 I CB -1.087 36.801 38.000 -0.187 0.000 1.408 378 I HN 0.592 nan 8.210 nan 0.000 0.532 379 G N 9.146 117.962 108.800 0.026 0.000 2.678 379 G HA2 -0.306 3.654 3.960 0.001 0.000 0.362 379 G HA3 -0.306 3.654 3.960 0.001 0.000 0.362 379 G C -2.057 172.840 174.900 -0.005 0.000 1.169 379 G CA 0.305 45.453 45.100 0.080 0.000 0.933 379 G HN 0.672 nan 8.290 nan 0.000 0.587 380 P HA 0.349 nan 4.420 nan 0.000 0.256 380 P C 0.346 177.594 177.300 -0.087 0.000 1.189 380 P CA 1.320 64.365 63.100 -0.092 0.000 0.808 380 P CB 0.505 32.143 31.700 -0.105 0.000 0.793 381 I N 2.205 122.731 120.570 -0.074 0.000 5.046 381 I HA -0.192 3.979 4.170 0.001 0.000 0.319 381 I C 0.991 177.090 176.117 -0.030 0.000 0.611 381 I CA 1.604 62.882 61.300 -0.037 0.000 1.607 381 I CB -0.874 37.124 38.000 -0.004 0.000 3.211 381 I HN 0.169 nan 8.210 nan 0.000 1.015 382 T N 0.629 115.162 114.554 -0.035 0.000 3.051 382 T HA 0.446 4.797 4.350 0.001 0.000 0.255 382 T C 1.523 176.215 174.700 -0.013 0.000 1.085 382 T CA 0.775 62.865 62.100 -0.017 0.000 1.109 382 T CB -0.047 68.811 68.868 -0.018 0.000 0.921 382 T HN 0.449 nan 8.240 nan 0.000 0.488 383 A N 1.373 124.144 122.820 -0.083 0.000 2.208 383 A HA 0.239 4.559 4.320 0.001 0.000 0.209 383 A C 2.241 179.680 177.584 -0.242 0.000 1.161 383 A CA 0.349 52.229 52.037 -0.262 0.000 0.782 383 A CB -0.509 18.153 19.000 -0.562 0.000 0.816 383 A HN 0.366 nan 8.150 nan 0.000 0.477 384 S N -0.062 115.559 115.700 -0.132 0.000 2.555 384 S HA -0.075 4.396 4.470 0.001 0.000 0.230 384 S C 1.682 176.248 174.600 -0.057 0.000 0.978 384 S CA 0.777 58.918 58.200 -0.099 0.000 0.934 384 S CB -0.119 63.041 63.200 -0.067 0.000 0.766 384 S HN 0.585 nan 8.310 nan 0.000 0.533 385 Q N 0.827 120.611 119.800 -0.027 0.000 2.364 385 Q HA 0.046 4.386 4.340 0.001 0.000 0.207 385 Q C 1.944 177.974 176.000 0.050 0.000 0.970 385 Q CA 0.517 56.333 55.803 0.021 0.000 0.888 385 Q CB -0.560 28.209 28.738 0.051 0.000 0.951 385 Q HN 0.377 nan 8.270 nan 0.000 0.469 386 V N -1.098 118.829 119.914 0.022 0.000 2.295 386 V HA -0.092 4.029 4.120 0.001 0.000 0.246 386 V C 1.369 177.450 176.094 -0.021 0.000 1.049 386 V CA 1.744 64.082 62.300 0.063 0.000 1.024 386 V CB -0.552 31.249 31.823 -0.037 0.000 0.648 386 V HN 0.525 nan 8.190 nan 0.000 0.447 387 G N -0.691 108.060 108.800 -0.081 0.000 2.245 387 G HA2 -0.073 3.888 3.960 0.001 0.000 0.116 387 G HA3 -0.073 3.888 3.960 0.001 0.000 0.116 387 G C -0.463 174.362 174.900 -0.125 0.000 1.054 387 G CA -0.189 44.858 45.100 -0.088 0.000 0.728 387 G HN 0.420 nan 8.290 nan 0.000 0.483 388 V N 0.313 120.152 119.914 -0.123 0.000 2.680 388 V HA 0.589 4.709 4.120 0.001 0.000 0.309 388 V C 0.774 176.816 176.094 -0.088 0.000 1.052 388 V CA -1.300 60.932 62.300 -0.113 0.000 0.908 388 V CB 1.800 33.546 31.823 -0.127 0.000 1.001 388 V HN 0.406 nan 8.190 nan 0.000 0.431 389 R N 1.665 122.121 120.500 -0.074 0.000 2.489 389 R HA 0.431 4.772 4.340 0.001 0.000 0.287 389 R C -0.400 175.856 176.300 -0.074 0.000 1.053 389 R CA 0.054 56.114 56.100 -0.066 0.000 1.036 389 R CB 0.349 30.609 30.300 -0.066 0.000 0.966 389 R HN 0.723 nan 8.270 nan 0.000 0.432 390 T N 2.313 116.821 114.554 -0.077 0.000 2.812 390 T HA 0.223 4.573 4.350 0.001 0.000 0.282 390 T C -0.240 174.388 174.700 -0.120 0.000 0.990 390 T CA -0.700 61.336 62.100 -0.107 0.000 0.960 390 T CB 1.748 70.553 68.868 -0.105 0.000 0.948 390 T HN 0.186 nan 8.240 nan 0.000 0.438 391 V N 3.718 123.510 119.914 -0.204 0.000 2.372 391 V HA 0.197 4.318 4.120 0.001 0.000 0.261 391 V C 0.431 176.356 176.094 -0.282 0.000 1.055 391 V CA -0.542 61.596 62.300 -0.270 0.000 0.930 391 V CB 0.640 32.146 31.823 -0.527 0.000 1.031 391 V HN 0.837 nan 8.190 nan 0.000 0.479 392 D N 5.543 125.843 120.400 -0.167 0.000 2.468 392 D HA 0.385 5.025 4.640 0.001 0.000 0.218 392 D C -0.173 176.043 176.300 -0.140 0.000 1.155 392 D CA -0.120 53.788 54.000 -0.154 0.000 0.924 392 D CB 0.776 41.525 40.800 -0.085 0.000 1.029 392 D HN 0.549 nan 8.370 nan 0.000 0.515 393 I N -0.157 120.296 120.570 -0.196 0.000 3.436 393 I HA 0.941 5.111 4.170 0.001 0.000 0.296 393 I C 0.674 176.722 176.117 -0.116 0.000 1.143 393 I CA -0.696 60.532 61.300 -0.120 0.000 1.009 393 I CB 1.843 39.789 38.000 -0.091 0.000 1.301 393 I HN 0.205 nan 8.210 nan 0.000 0.503 394 G N 0.217 108.992 108.800 -0.042 0.000 2.529 394 G HA2 0.559 4.520 3.960 0.001 0.000 0.238 394 G HA3 0.559 4.520 3.960 0.001 0.000 0.238 394 G C -1.973 172.984 174.900 0.095 0.000 1.207 394 G CA -0.831 44.249 45.100 -0.033 0.000 0.928 394 G HN 0.634 nan 8.290 nan 0.000 0.495 395 L N 0.952 122.236 121.223 0.101 0.000 2.431 395 L HA 0.430 4.771 4.340 0.001 0.000 0.266 395 L C -2.622 174.280 176.870 0.053 0.000 0.978 395 L CA -1.888 53.029 54.840 0.128 0.000 0.822 395 L CB 3.031 45.224 42.059 0.223 0.000 1.310 395 L HN 0.200 nan 8.230 nan 0.000 0.409 396 P HA 0.048 nan 4.420 nan 0.000 0.256 396 P C -0.998 176.345 177.300 0.073 0.000 1.189 396 P CA 0.553 63.674 63.100 0.035 0.000 0.808 396 P CB 0.273 31.997 31.700 0.041 0.000 0.793 397 T N 3.952 118.540 114.554 0.057 0.000 3.395 397 T HA 0.381 4.731 4.350 0.001 0.000 0.330 397 T C -0.941 173.850 174.700 0.152 0.000 1.076 397 T CA -0.200 61.968 62.100 0.113 0.000 1.070 397 T CB 0.440 69.366 68.868 0.098 0.000 1.119 397 T HN -0.038 nan 8.240 nan 0.000 0.462 398 F N 1.925 121.988 119.950 0.190 0.000 2.544 398 F HA 0.717 5.244 4.527 0.001 0.000 0.378 398 F C 0.898 176.818 175.800 0.200 0.000 1.112 398 F CA -0.455 57.699 58.000 0.256 0.000 1.115 398 F CB 0.872 40.040 39.000 0.281 0.000 1.436 398 F HN 0.809 nan 8.300 nan 0.000 0.496 399 A N 1.706 124.924 122.820 0.663 0.000 2.687 399 A HA -0.248 4.073 4.320 0.001 0.000 0.299 399 A C 0.177 177.931 177.584 0.283 0.000 1.497 399 A CA 0.788 53.038 52.037 0.356 0.000 0.751 399 A CB -2.396 16.757 19.000 0.255 0.000 1.048 399 A HN 0.648 nan 8.150 nan 0.000 0.464 400 M N -0.371 119.417 119.600 0.314 0.000 1.878 400 M HA 0.417 4.898 4.480 0.001 0.000 0.236 400 M C 1.477 177.954 176.300 0.294 0.000 1.315 400 M CA 1.155 56.624 55.300 0.282 0.000 0.986 400 M CB -0.020 32.767 32.600 0.312 0.000 1.324 400 M HN 0.580 nan 8.290 nan 0.000 0.474 401 H N -1.204 117.907 119.070 0.067 0.000 2.731 401 H HA -0.168 4.389 4.556 0.001 0.000 0.305 401 H C -0.347 175.000 175.328 0.032 0.000 1.132 401 H CA 0.477 56.546 56.048 0.035 0.000 1.148 401 H CB -1.196 28.573 29.762 0.011 0.000 1.379 401 H HN 0.545 nan 8.280 nan 0.000 0.398 402 S N -0.757 115.020 115.700 0.129 0.000 3.144 402 S HA 0.625 5.096 4.470 0.001 0.000 0.325 402 S C 0.346 174.985 174.600 0.064 0.000 1.161 402 S CA -0.456 57.802 58.200 0.096 0.000 0.920 402 S CB 1.297 64.567 63.200 0.118 0.000 1.340 402 S HN 0.261 nan 8.310 nan 0.000 0.681 403 I N 0.865 121.474 120.570 0.065 0.000 3.424 403 I HA 0.580 4.751 4.170 0.001 0.000 0.339 403 I C 0.119 176.259 176.117 0.038 0.000 1.549 403 I CA -0.189 61.134 61.300 0.038 0.000 1.049 403 I CB 0.138 38.160 38.000 0.038 0.000 1.439 403 I HN 0.409 nan 8.210 nan 0.000 0.500 404 R N 1.177 121.706 120.500 0.049 0.000 3.221 404 R HA 0.247 4.587 4.340 0.001 0.000 0.274 404 R C -1.559 174.785 176.300 0.073 0.000 0.909 404 R CA -0.832 55.296 56.100 0.047 0.000 0.803 404 R CB 0.490 30.818 30.300 0.048 0.000 1.513 404 R HN 0.185 nan 8.270 nan 0.000 0.491 405 E N 0.909 121.152 120.200 0.071 0.000 7.527 405 E HA -0.120 4.231 4.350 0.001 0.000 0.389 405 E C -1.921 174.748 176.600 0.114 0.000 0.568 405 E CA 0.855 57.309 56.400 0.091 0.000 1.067 405 E CB -0.219 29.544 29.700 0.105 0.000 0.942 405 E HN 0.875 nan 8.360 nan 0.000 0.262 406 L N 1.153 122.438 121.223 0.103 0.000 3.052 406 L HA 0.159 4.500 4.340 0.001 0.000 0.540 406 L C -0.765 176.182 176.870 0.129 0.000 1.001 406 L CA 2.558 57.469 54.840 0.117 0.000 1.287 406 L CB -0.857 41.285 42.059 0.139 0.000 1.312 406 L HN 1.647 nan 8.230 nan 0.000 0.637 407 A N 4.054 126.941 122.820 0.111 0.000 2.401 407 A HA 0.646 4.967 4.320 0.001 0.000 0.313 407 A C 0.245 177.889 177.584 0.101 0.000 1.013 407 A CA -0.259 51.844 52.037 0.111 0.000 1.034 407 A CB -0.318 18.745 19.000 0.105 0.000 1.324 407 A HN 1.930 nan 8.150 nan 0.000 0.366 408 G N 0.769 109.634 108.800 0.108 0.000 2.559 408 G HA2 0.420 4.380 3.960 0.001 0.000 0.235 408 G HA3 0.420 4.380 3.960 0.001 0.000 0.235 408 G C 0.717 175.681 174.900 0.107 0.000 1.266 408 G CA 0.647 45.818 45.100 0.117 0.000 0.847 408 G HN 1.606 nan 8.290 nan 0.000 0.583 409 S N 0.434 116.202 115.700 0.113 0.000 2.577 409 S HA 0.271 4.741 4.470 0.001 0.000 0.239 409 S C 0.627 175.247 174.600 0.033 0.000 1.236 409 S CA -0.392 57.846 58.200 0.063 0.000 1.233 409 S CB -0.375 62.857 63.200 0.052 0.000 0.908 409 S HN 0.757 nan 8.310 nan 0.000 0.493 410 H N -0.826 118.245 119.070 0.001 0.000 3.710 410 H HA 0.195 4.752 4.556 0.001 0.000 0.245 410 H C 0.822 176.057 175.328 -0.155 0.000 1.011 410 H CA 0.208 56.218 56.048 -0.064 0.000 1.098 410 H CB 0.354 30.141 29.762 0.041 0.000 1.406 410 H HN 0.394 nan 8.280 nan 0.000 0.657 411 D N 1.973 122.472 120.400 0.164 0.000 2.178 411 D HA -0.136 4.505 4.640 0.001 0.000 0.201 411 D C 2.066 178.401 176.300 0.059 0.000 0.980 411 D CA 1.260 55.390 54.000 0.218 0.000 0.842 411 D CB 0.069 40.969 40.800 0.167 0.000 0.948 411 D HN 0.341 nan 8.370 nan 0.000 0.472 412 L N -0.402 120.800 121.223 -0.035 0.000 2.201 412 L HA 0.122 4.463 4.340 0.001 0.000 0.212 412 L C 2.132 178.931 176.870 -0.119 0.000 1.105 412 L CA 1.592 56.379 54.840 -0.087 0.000 0.775 412 L CB -1.798 40.203 42.059 -0.098 0.000 0.913 412 L HN -0.002 nan 8.230 nan 0.000 0.440 413 A N 0.104 122.796 122.820 -0.213 0.000 2.066 413 A HA -0.126 4.195 4.320 0.001 0.000 0.218 413 A C 1.881 179.334 177.584 -0.217 0.000 1.157 413 A CA 1.046 52.934 52.037 -0.248 0.000 0.670 413 A CB -0.818 17.978 19.000 -0.340 0.000 0.804 413 A HN 0.646 nan 8.150 nan 0.000 0.453 414 H N -1.986 117.102 119.070 0.030 0.000 2.497 414 H HA 0.189 4.746 4.556 0.001 0.000 0.282 414 H C 1.750 177.082 175.328 0.007 0.000 1.003 414 H CA 0.732 56.790 56.048 0.017 0.000 1.307 414 H CB 0.168 29.944 29.762 0.022 0.000 1.437 414 H HN 0.377 nan 8.280 nan 0.000 0.544 415 L N 1.275 122.552 121.223 0.090 0.000 2.179 415 L HA -0.069 4.272 4.340 0.001 0.000 0.208 415 L C 2.179 179.063 176.870 0.023 0.000 1.096 415 L CA 0.613 55.486 54.840 0.055 0.000 0.779 415 L CB -0.099 41.960 42.059 -0.000 0.000 0.922 415 L HN 0.279 nan 8.230 nan 0.000 0.443 416 V N -2.778 117.135 119.914 -0.003 0.000 2.358 416 V HA -0.136 3.985 4.120 0.001 0.000 0.246 416 V C 1.701 177.813 176.094 0.030 0.000 1.047 416 V CA 0.930 63.231 62.300 0.003 0.000 1.035 416 V CB -0.920 30.892 31.823 -0.019 0.000 0.658 416 V HN 0.295 nan 8.190 nan 0.000 0.452 417 K N -0.583 119.834 120.400 0.029 0.000 2.140 417 K HA 0.379 4.699 4.320 0.001 0.000 0.237 417 K C 1.020 177.640 176.600 0.033 0.000 1.045 417 K CA 0.599 56.906 56.287 0.034 0.000 0.896 417 K CB 1.266 33.785 32.500 0.031 0.000 1.122 417 K HN 0.132 nan 8.250 nan 0.000 0.503 418 V N -0.711 119.205 119.914 0.004 0.000 0.524 418 V HA -0.447 3.674 4.120 0.001 0.000 0.092 418 V C 1.674 177.810 176.094 0.069 0.000 2.204 418 V CA 2.294 64.568 62.300 -0.044 0.000 3.556 418 V CB -1.431 30.304 31.823 -0.147 0.000 0.846 418 V HN 0.782 nan 8.190 nan 0.000 0.884 419 L N 0.505 121.795 121.223 0.112 0.000 2.141 419 L HA 0.025 4.366 4.340 0.001 0.000 0.209 419 L C 2.446 179.311 176.870 -0.008 0.000 1.094 419 L CA 1.853 56.754 54.840 0.102 0.000 0.763 419 L CB -0.640 41.422 42.059 0.005 0.000 0.908 419 L HN 0.646 nan 8.230 nan 0.000 0.437 420 G N -0.699 108.141 108.800 0.066 0.000 2.421 420 G HA2 -0.145 3.816 3.960 0.001 0.000 0.217 420 G HA3 -0.145 3.816 3.960 0.001 0.000 0.217 420 G C 1.701 176.695 174.900 0.157 0.000 1.143 420 G CA 0.671 45.869 45.100 0.164 0.000 0.784 420 G HN 0.441 nan 8.290 nan 0.000 0.541 421 A N 0.389 123.273 122.820 0.106 0.000 2.016 421 A HA 0.218 4.538 4.320 0.001 0.000 0.217 421 A C 2.017 179.675 177.584 0.124 0.000 1.162 421 A CA 1.125 53.210 52.037 0.080 0.000 0.662 421 A CB -0.418 18.594 19.000 0.019 0.000 0.812 421 A HN 0.438 nan 8.150 nan 0.000 0.450 422 F N -0.646 119.320 119.950 0.028 0.000 2.234 422 F HA -0.110 4.418 4.527 0.001 0.000 0.299 422 F C 1.343 177.216 175.800 0.122 0.000 1.087 422 F CA 0.934 58.982 58.000 0.079 0.000 1.340 422 F CB -0.309 38.751 39.000 0.100 0.000 1.031 422 F HN 0.268 nan 8.300 nan 0.000 0.500 423 Y N 1.362 121.585 120.300 -0.129 0.000 2.621 423 Y HA 0.401 4.951 4.550 0.001 0.000 0.330 423 Y C 0.533 176.333 175.900 -0.168 0.000 1.219 423 Y CA -0.320 57.645 58.100 -0.226 0.000 1.286 423 Y CB -1.280 37.164 38.460 -0.027 0.000 1.053 423 Y HN 0.163 nan 8.280 nan 0.000 0.498 424 A N -1.443 121.370 122.820 -0.012 0.000 2.517 424 A HA 0.614 4.935 4.320 0.001 0.000 0.297 424 A C 0.197 177.779 177.584 -0.004 0.000 1.050 424 A CA -0.166 51.870 52.037 -0.001 0.000 0.694 424 A CB 1.173 20.189 19.000 0.026 0.000 1.277 424 A HN 0.047 nan 8.150 nan 0.000 0.400 425 S N 0.069 115.769 115.700 -0.001 0.000 3.799 425 S HA 0.119 4.590 4.470 0.001 0.000 0.726 425 S C 0.233 174.870 174.600 0.062 0.000 1.480 425 S CA 1.132 59.345 58.200 0.022 0.000 1.488 425 S CB -0.885 62.329 63.200 0.025 0.000 0.408 425 S HN 2.736 nan 8.310 nan 0.000 0.868 426 S N 0.000 115.752 115.700 0.086 0.000 2.498 426 S HA 0.000 4.471 4.470 0.001 0.000 0.327 426 S CA 0.000 58.296 58.200 0.160 0.000 1.107 426 S CB 0.000 63.263 63.200 0.104 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517