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_F 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 0.000 176.742 176.870 -0.213 0.000 1.165 9 L CA 0.000 54.557 54.840 -0.472 0.000 0.813 9 L CB 0.000 nan 42.059 nan 0.000 0.961 10 I N 0.602 121.042 120.570 -0.217 0.000 2.418 10 I HA 0.803 4.974 4.170 0.002 0.000 0.287 10 I C -1.049 175.039 176.117 -0.047 0.000 1.008 10 I CA -0.155 61.095 61.300 -0.084 0.000 1.104 10 I CB 1.536 39.510 38.000 -0.043 0.000 1.264 10 I HN 0.599 nan 8.210 nan 0.000 0.438 11 D N 7.176 127.581 120.400 0.009 0.000 2.970 11 D HA 0.215 4.856 4.640 0.002 0.000 0.282 11 D C -0.102 176.277 176.300 0.132 0.000 1.291 11 D CA 0.330 54.350 54.000 0.035 0.000 0.967 11 D CB 0.235 41.049 40.800 0.025 0.000 1.017 11 D HN 0.555 nan 8.370 nan 0.000 0.512 12 F N 0.256 120.176 119.950 -0.051 0.000 2.557 12 F HA 0.175 4.703 4.527 0.002 0.000 0.300 12 F C 1.114 176.885 175.800 -0.047 0.000 0.867 12 F CA -0.090 57.885 58.000 -0.042 0.000 1.085 12 F CB 0.110 39.087 39.000 -0.039 0.000 0.907 12 F HN 0.063 nan 8.300 nan 0.000 0.700 13 L N -0.298 120.868 121.223 -0.095 0.000 2.418 13 L HA 0.233 4.574 4.340 0.002 0.000 0.218 13 L C 1.859 178.632 176.870 -0.161 0.000 1.125 13 L CA 1.093 55.819 54.840 -0.191 0.000 0.835 13 L CB -0.488 41.523 42.059 -0.080 0.000 0.953 13 L HN 0.079 nan 8.230 nan 0.000 0.454 14 K N 1.710 122.048 120.400 -0.105 0.000 2.296 14 K HA 0.149 4.470 4.320 0.002 0.000 0.200 14 K C 1.625 178.180 176.600 -0.075 0.000 1.048 14 K CA 1.135 57.377 56.287 -0.076 0.000 0.966 14 K CB -0.082 32.390 32.500 -0.047 0.000 0.754 14 K HN 0.400 nan 8.250 nan 0.000 0.466 15 A N -0.299 122.455 122.820 -0.110 0.000 2.411 15 A HA 0.197 4.518 4.320 0.002 0.000 0.251 15 A C 1.085 178.567 177.584 -0.171 0.000 1.317 15 A CA 0.175 52.147 52.037 -0.108 0.000 0.904 15 A CB -0.170 18.782 19.000 -0.081 0.000 0.993 15 A HN 0.247 nan 8.150 nan 0.000 0.504 16 S N 0.443 116.027 115.700 -0.194 0.000 2.566 16 S HA 0.075 4.546 4.470 0.002 0.000 0.234 16 S C -0.782 173.728 174.600 -0.151 0.000 1.075 16 S CA 0.592 58.667 58.200 -0.209 0.000 0.926 16 S CB -0.349 62.683 63.200 -0.281 0.000 0.811 16 S HN 0.544 nan 8.310 nan 0.000 0.518 17 P HA 0.083 nan 4.420 nan 0.000 0.231 17 P C 0.949 178.140 177.300 -0.182 0.000 1.168 17 P CA 1.055 64.020 63.100 -0.225 0.000 0.779 17 P CB -0.289 31.261 31.700 -0.251 0.000 0.844 18 T N 1.418 115.961 114.554 -0.019 0.000 2.643 18 T HA -0.043 4.308 4.350 0.002 0.000 0.264 18 T C -0.641 174.089 174.700 0.050 0.000 1.045 18 T CA 2.277 64.422 62.100 0.075 0.000 1.155 18 T CB -1.806 67.092 68.868 0.050 0.000 0.863 18 T HN 0.250 nan 8.240 nan 0.000 0.420 19 P HA 0.049 nan 4.420 nan 0.000 0.223 19 P C 1.125 178.433 177.300 0.014 0.000 1.151 19 P CA 0.456 63.560 63.100 0.007 0.000 0.787 19 P CB -0.137 31.557 31.700 -0.010 0.000 0.788 20 F N 0.444 120.301 119.950 -0.156 0.000 2.084 20 F HA -0.188 4.339 4.527 0.001 0.000 0.296 20 F C 2.193 177.914 175.800 -0.131 0.000 1.111 20 F CA 1.776 59.663 58.000 -0.189 0.000 1.224 20 F CB -0.979 37.849 39.000 -0.287 0.000 0.991 20 F HN -0.011 nan 8.300 nan 0.000 0.471 21 H N -0.544 118.474 119.070 -0.086 0.000 2.422 21 H HA -0.085 4.473 4.556 0.002 0.000 0.298 21 H C 2.314 177.536 175.328 -0.177 0.000 1.098 21 H CA 0.926 56.873 56.048 -0.170 0.000 1.315 21 H CB -0.287 29.465 29.762 -0.016 0.000 1.382 21 H HN 0.390 nan 8.280 nan 0.000 0.523 22 A N 0.370 123.188 122.820 -0.005 0.000 1.930 22 A HA -0.175 4.146 4.320 0.002 0.000 0.217 22 A C 2.462 179.991 177.584 -0.093 0.000 1.175 22 A CA 1.863 53.880 52.037 -0.033 0.000 0.627 22 A CB -0.762 18.231 19.000 -0.011 0.000 0.815 22 A HN 0.571 nan 8.150 nan 0.000 0.443 23 T N -3.004 111.458 114.554 -0.153 0.000 3.009 23 T HA 0.353 4.704 4.350 0.002 0.000 0.258 23 T C 1.276 175.806 174.700 -0.283 0.000 1.063 23 T CA 0.819 62.807 62.100 -0.185 0.000 1.139 23 T CB -0.236 68.534 68.868 -0.163 0.000 0.890 23 T HN 0.568 nan 8.240 nan 0.000 0.471 24 A N 2.225 124.763 122.820 -0.470 0.000 3.105 24 A HA 0.518 4.839 4.320 0.002 0.000 0.272 24 A C 2.018 179.444 177.584 -0.263 0.000 1.466 24 A CA 0.157 51.876 52.037 -0.531 0.000 1.101 24 A CB -0.905 17.389 19.000 -1.177 0.000 1.065 24 A HN 0.577 nan 8.150 nan 0.000 0.643 25 S N -0.706 114.886 115.700 -0.179 0.000 2.419 25 S HA 0.023 4.494 4.470 0.002 0.000 0.233 25 S C 0.618 175.153 174.600 -0.109 0.000 1.016 25 S CA 0.897 59.027 58.200 -0.118 0.000 0.974 25 S CB -0.306 62.832 63.200 -0.104 0.000 0.786 25 S HN 0.485 nan 8.310 nan 0.000 0.492 26 L N -1.063 120.091 121.223 -0.115 0.000 2.170 26 L HA 0.829 5.170 4.340 0.002 0.000 0.247 26 L C 1.241 178.079 176.870 -0.053 0.000 1.078 26 L CA -0.003 54.783 54.840 -0.091 0.000 0.936 26 L CB 0.574 42.561 42.059 -0.119 0.000 1.528 26 L HN -0.036 nan 8.230 nan 0.000 0.455 27 A N 0.073 122.885 122.820 -0.015 0.000 1.898 27 A HA -0.103 4.218 4.320 0.002 0.000 0.216 27 A C 1.859 179.465 177.584 0.037 0.000 1.181 27 A CA 1.793 53.853 52.037 0.038 0.000 0.620 27 A CB -0.569 18.477 19.000 0.077 0.000 0.819 27 A HN 0.741 nan 8.150 nan 0.000 0.442 28 R N -1.843 118.670 120.500 0.023 0.000 2.210 28 R HA 0.150 4.491 4.340 0.002 0.000 0.203 28 R C 1.657 177.962 176.300 0.008 0.000 1.010 28 R CA 0.343 56.464 56.100 0.036 0.000 1.008 28 R CB -0.141 30.186 30.300 0.044 0.000 0.923 28 R HN 0.171 nan 8.270 nan 0.000 0.469 29 R N 1.026 121.501 120.500 -0.042 0.000 2.153 29 R HA 0.054 4.395 4.340 0.002 0.000 0.218 29 R C 2.086 178.304 176.300 -0.137 0.000 1.072 29 R CA 0.555 56.603 56.100 -0.086 0.000 0.990 29 R CB -0.496 29.736 30.300 -0.112 0.000 0.889 29 R HN 0.313 nan 8.270 nan 0.000 0.452 30 L N 0.988 122.138 121.223 -0.121 0.000 2.072 30 L HA -0.137 4.204 4.340 0.002 0.000 0.205 30 L C 2.326 179.193 176.870 -0.005 0.000 1.079 30 L CA 1.413 56.168 54.840 -0.141 0.000 0.752 30 L CB -0.108 41.922 42.059 -0.047 0.000 0.906 30 L HN 0.036 nan 8.230 nan 0.000 0.436 31 E N 0.009 120.235 120.200 0.042 0.000 2.077 31 E HA -0.230 4.121 4.350 0.002 0.000 0.193 31 E C 2.021 178.689 176.600 0.112 0.000 0.989 31 E CA 1.554 58.022 56.400 0.114 0.000 0.800 31 E CB -0.132 29.651 29.700 0.139 0.000 0.746 31 E HN 0.554 nan 8.360 nan 0.000 0.452 32 A N 0.584 123.409 122.820 0.008 0.000 1.873 32 A HA -0.019 4.302 4.320 0.002 0.000 0.215 32 A C 2.380 179.696 177.584 -0.445 0.000 1.186 32 A CA 1.838 53.746 52.037 -0.216 0.000 0.616 32 A CB -0.895 18.047 19.000 -0.098 0.000 0.823 32 A HN 0.370 nan 8.150 nan 0.000 0.442 33 A N -0.655 122.031 122.820 -0.223 0.000 2.119 33 A HA 0.260 4.581 4.320 0.002 0.000 0.217 33 A C 2.192 179.789 177.584 0.022 0.000 1.153 33 A CA 1.532 53.487 52.037 -0.137 0.000 0.692 33 A CB -0.990 17.899 19.000 -0.186 0.000 0.799 33 A HN 0.622 nan 8.150 nan 0.000 0.458 34 G N -0.173 108.643 108.800 0.028 0.000 2.424 34 G HA2 -0.183 3.778 3.960 0.002 0.000 0.214 34 G HA3 -0.183 3.778 3.960 0.002 0.000 0.214 34 G C 1.477 176.326 174.900 -0.084 0.000 1.202 34 G CA 1.159 46.295 45.100 0.060 0.000 0.793 34 G HN 0.827 nan 8.290 nan 0.000 0.534 35 Y N 0.066 120.273 120.300 -0.155 0.000 2.516 35 Y HA 0.313 4.864 4.550 0.001 0.000 0.291 35 Y C 2.640 178.440 175.900 -0.168 0.000 1.131 35 Y CA 0.462 58.354 58.100 -0.347 0.000 1.281 35 Y CB -0.130 38.031 38.460 -0.499 0.000 1.013 35 Y HN -0.003 nan 8.280 nan 0.000 0.554 36 R N 0.447 120.678 120.500 -0.447 0.000 2.115 36 R HA -0.075 4.266 4.340 0.002 0.000 0.230 36 R C 2.372 178.617 176.300 -0.091 0.000 1.111 36 R CA 1.357 57.308 56.100 -0.250 0.000 0.976 36 R CB -0.158 29.961 30.300 -0.303 0.000 0.870 36 R HN 0.374 nan 8.270 nan 0.000 0.445 37 R N 0.434 120.880 120.500 -0.091 0.000 2.146 37 R HA 0.037 4.378 4.340 0.002 0.000 0.206 37 R C 0.458 176.726 176.300 -0.053 0.000 1.049 37 R CA 0.186 56.251 56.100 -0.059 0.000 1.029 37 R CB 0.086 30.346 30.300 -0.068 0.000 0.949 37 R HN 0.034 nan 8.270 nan 0.000 0.471 38 L N 3.941 125.116 121.223 -0.080 0.000 2.376 38 L HA 0.093 4.434 4.340 0.002 0.000 0.250 38 L C -1.551 175.294 176.870 -0.042 0.000 1.335 38 L CA 0.435 55.224 54.840 -0.085 0.000 1.214 38 L CB -0.265 41.709 42.059 -0.142 0.000 1.395 38 L HN 0.165 nan 8.230 nan 0.000 0.424 39 D N 2.431 122.846 120.400 0.026 0.000 2.688 39 D HA 0.242 4.883 4.640 0.002 0.000 0.210 39 D C -0.719 175.615 176.300 0.058 0.000 1.333 39 D CA -0.501 53.558 54.000 0.099 0.000 0.920 39 D CB 1.006 41.913 40.800 0.179 0.000 1.554 39 D HN 0.074 nan 8.370 nan 0.000 0.579 50 G N 0.241 108.961 108.800 -0.133 0.000 2.562 50 G HA2 0.593 4.554 3.960 0.002 0.000 0.275 50 G HA3 0.593 4.554 3.960 0.002 0.000 0.275 50 G C 0.354 174.982 174.900 -0.454 0.000 1.196 50 G CA -0.681 44.151 45.100 -0.447 0.000 0.908 50 G HN 0.651 nan 8.290 nan 0.000 0.524 51 R N -1.266 118.793 120.500 -0.735 0.000 2.522 51 R HA 0.224 4.565 4.340 0.002 0.000 0.418 51 R C -1.180 174.992 176.300 -0.213 0.000 0.973 51 R CA -0.835 55.068 56.100 -0.330 0.000 1.096 51 R CB -1.192 28.997 30.300 -0.185 0.000 1.449 51 R HN 0.404 nan 8.270 nan 0.000 0.622 52 Y N 1.086 121.428 120.300 0.071 0.000 2.299 52 Y HA 0.475 5.026 4.550 0.001 0.000 0.335 52 Y C 0.489 176.466 175.900 0.128 0.000 1.287 52 Y CA -0.772 57.348 58.100 0.033 0.000 1.424 52 Y CB 0.413 38.853 38.460 -0.032 0.000 1.326 52 Y HN 0.250 nan 8.280 nan 0.000 0.567 53 Y N -2.653 117.759 120.300 0.186 0.000 2.534 53 Y HA 0.782 5.333 4.550 0.002 0.000 0.345 53 Y C -1.846 174.093 175.900 0.065 0.000 1.031 53 Y CA -1.855 56.312 58.100 0.110 0.000 1.022 53 Y CB 0.693 39.206 38.460 0.088 0.000 1.292 53 Y HN 0.323 nan 8.280 nan 0.000 0.459 54 V N 2.377 122.410 119.914 0.199 0.000 2.513 54 V HA 0.410 4.531 4.120 0.002 0.000 0.299 54 V C -0.039 176.143 176.094 0.146 0.000 1.035 54 V CA -0.179 62.173 62.300 0.088 0.000 0.889 54 V CB 1.527 33.376 31.823 0.044 0.000 0.988 54 V HN 1.099 nan 8.190 nan 0.000 0.440 55 T N 1.795 116.401 114.554 0.087 0.000 3.038 55 T HA 0.159 4.510 4.350 0.002 0.000 0.244 55 T C 1.452 176.173 174.700 0.034 0.000 1.016 55 T CA 0.512 62.663 62.100 0.085 0.000 1.098 55 T CB 0.133 69.032 68.868 0.052 0.000 0.954 55 T HN 0.680 nan 8.240 nan 0.000 0.469 56 R N 0.936 121.436 120.500 -0.000 0.000 3.692 56 R HA -0.322 4.019 4.340 0.002 0.000 0.302 56 R C 1.137 177.423 176.300 -0.024 0.000 0.595 56 R CA 2.207 58.295 56.100 -0.021 0.000 1.154 56 R CB -1.552 28.733 30.300 -0.026 0.000 0.832 56 R HN 0.422 nan 8.270 nan 0.000 0.575 57 N N 1.208 119.896 118.700 -0.020 0.000 2.449 57 N HA -0.074 4.667 4.740 0.002 0.000 0.191 57 N C -0.683 174.817 175.510 -0.017 0.000 1.161 57 N CA 1.065 54.096 53.050 -0.033 0.000 0.863 57 N CB 0.122 38.587 38.487 -0.037 0.000 0.980 57 N HN 0.367 nan 8.380 nan 0.000 0.458 58 D N -0.625 119.782 120.400 0.011 0.000 2.981 58 D HA -0.131 4.510 4.640 0.002 0.000 0.223 58 D C -0.015 176.324 176.300 0.065 0.000 1.151 58 D CA 0.802 54.827 54.000 0.041 0.000 0.827 58 D CB -1.349 39.468 40.800 0.029 0.000 1.101 58 D HN 0.278 nan 8.370 nan 0.000 0.426 59 S N -1.764 113.975 115.700 0.066 0.000 2.546 59 S HA 0.091 4.562 4.470 0.002 0.000 0.282 59 S C 0.198 174.862 174.600 0.106 0.000 1.074 59 S CA -0.188 58.063 58.200 0.086 0.000 1.254 59 S CB 1.173 64.421 63.200 0.080 0.000 1.103 59 S HN 0.100 nan 8.310 nan 0.000 0.589 60 S N 2.237 117.993 115.700 0.093 0.000 2.601 60 S HA 0.593 5.064 4.470 0.002 0.000 0.312 60 S C -0.999 173.660 174.600 0.098 0.000 1.107 60 S CA -0.386 57.879 58.200 0.109 0.000 1.129 60 S CB 1.294 64.544 63.200 0.084 0.000 0.982 60 S HN 0.284 nan 8.310 nan 0.000 0.469 61 L N 4.637 125.924 121.223 0.108 0.000 2.309 61 L HA 0.650 4.991 4.340 0.002 0.000 0.282 61 L C -1.060 175.885 176.870 0.125 0.000 1.036 61 L CA -0.297 54.617 54.840 0.122 0.000 0.806 61 L CB 0.877 43.003 42.059 0.113 0.000 1.220 61 L HN 0.584 nan 8.230 nan 0.000 0.429 62 I N 4.986 125.648 120.570 0.153 0.000 2.439 62 I HA 0.477 4.648 4.170 0.002 0.000 0.283 62 I C -0.405 175.827 176.117 0.193 0.000 1.023 62 I CA -0.548 60.847 61.300 0.160 0.000 1.100 62 I CB 1.796 39.885 38.000 0.147 0.000 1.238 62 I HN 0.706 nan 8.210 nan 0.000 0.445 63 A N 8.015 130.939 122.820 0.173 0.000 2.280 63 A HA 0.758 5.079 4.320 0.002 0.000 0.320 63 A C -0.471 177.207 177.584 0.156 0.000 1.366 63 A CA -0.310 51.836 52.037 0.182 0.000 0.938 63 A CB -0.150 18.921 19.000 0.119 0.000 1.157 63 A HN 0.598 nan 8.150 nan 0.000 0.536 64 I N 2.053 122.732 120.570 0.183 0.000 2.428 64 I HA 0.564 4.735 4.170 0.002 0.000 0.296 64 I C 0.618 176.804 176.117 0.116 0.000 0.985 64 I CA -0.341 61.069 61.300 0.183 0.000 1.260 64 I CB 1.195 39.341 38.000 0.243 0.000 1.389 64 I HN 0.621 nan 8.210 nan 0.000 0.484 65 R N 6.465 127.013 120.500 0.079 0.000 2.538 65 R HA 0.599 4.940 4.340 0.002 0.000 0.292 65 R C -2.005 174.294 176.300 -0.001 0.000 1.008 65 R CA -0.583 55.508 56.100 -0.015 0.000 0.896 65 R CB 1.375 31.623 30.300 -0.086 0.000 1.187 65 R HN 0.701 nan 8.270 nan 0.000 0.440 66 L N 2.606 123.815 121.223 -0.023 0.000 2.344 66 L HA 0.733 5.074 4.340 0.002 0.000 0.272 66 L C 0.841 177.684 176.870 -0.045 0.000 1.035 66 L CA -0.718 54.114 54.840 -0.013 0.000 0.807 66 L CB 1.969 44.046 42.059 0.030 0.000 1.237 66 L HN 0.824 nan 8.230 nan 0.000 0.442 71 P HA 0.257 nan 4.420 nan 0.000 0.277 71 P C 0.973 178.237 177.300 -0.059 0.000 1.617 71 P CA 0.054 63.106 63.100 -0.080 0.000 0.829 71 P CB -0.190 31.465 31.700 -0.073 0.000 1.774 72 L N -0.033 121.160 121.223 -0.051 0.000 3.497 72 L HA -0.340 4.001 4.340 0.002 0.000 0.054 72 L C 1.199 178.056 176.870 -0.023 0.000 4.400 72 L CA 2.688 57.520 54.840 -0.013 0.000 0.545 72 L CB -1.251 40.812 42.059 0.006 0.000 3.530 72 L HN 0.316 nan 8.230 nan 0.000 0.785 73 E N -0.542 119.643 120.200 -0.025 0.000 2.368 73 E HA 0.172 4.523 4.350 0.002 0.000 0.188 73 E C 1.320 177.899 176.600 -0.035 0.000 1.061 73 E CA 0.779 57.167 56.400 -0.021 0.000 0.933 73 E CB 0.541 30.235 29.700 -0.010 0.000 1.091 73 E HN 0.527 nan 8.360 nan 0.000 0.458 74 S N -0.081 115.581 115.700 -0.063 0.000 2.506 74 S HA 0.350 4.821 4.470 0.002 0.000 0.219 74 S C 0.967 175.513 174.600 -0.091 0.000 1.031 74 S CA 0.666 58.820 58.200 -0.077 0.000 0.911 74 S CB -0.007 63.131 63.200 -0.103 0.000 0.812 74 S HN 0.622 nan 8.310 nan 0.000 0.497 75 G N 0.484 109.218 108.800 -0.110 0.000 2.741 75 G HA2 -0.189 3.772 3.960 0.002 0.000 0.222 75 G HA3 -0.189 3.772 3.960 0.002 0.000 0.222 75 G C -0.601 174.195 174.900 -0.174 0.000 1.364 75 G CA -0.309 44.747 45.100 -0.074 0.000 0.866 75 G HN 0.388 nan 8.290 nan 0.000 0.555 76 F N -0.105 119.848 119.950 0.005 0.000 2.541 76 F HA 0.767 5.295 4.527 0.002 0.000 0.331 76 F C 1.130 176.956 175.800 0.044 0.000 1.057 76 F CA -0.891 57.126 58.000 0.029 0.000 0.975 76 F CB 1.952 40.978 39.000 0.043 0.000 1.246 76 F HN 0.251 nan 8.300 nan 0.000 0.484 77 R N 3.056 123.747 120.500 0.317 0.000 2.868 77 R HA 0.330 4.671 4.340 0.002 0.000 0.289 77 R C -1.435 175.132 176.300 0.445 0.000 1.443 77 R CA -0.516 55.723 56.100 0.231 0.000 1.651 77 R CB -0.062 30.165 30.300 -0.122 0.000 1.242 77 R HN 0.458 nan 8.270 nan 0.000 0.621 78 L N 0.429 121.891 121.223 0.398 0.000 2.439 78 L HA 0.409 4.750 4.340 0.002 0.000 0.269 78 L C 0.561 177.603 176.870 0.287 0.000 1.179 78 L CA -0.081 54.928 54.840 0.281 0.000 0.828 78 L CB 0.776 42.897 42.059 0.104 0.000 1.106 78 L HN -0.005 nan 8.230 nan 0.000 0.467 79 V N 0.982 121.025 119.914 0.214 0.000 3.023 79 V HA 0.922 5.043 4.120 0.002 0.000 0.294 79 V C -0.694 175.452 176.094 0.088 0.000 1.324 79 V CA 0.311 62.672 62.300 0.100 0.000 0.979 79 V CB 1.964 33.849 31.823 0.103 0.000 1.093 79 V HN 0.915 nan 8.190 nan 0.000 0.434 80 G N 3.264 112.078 108.800 0.022 0.000 2.547 80 G HA2 0.967 4.928 3.960 0.002 0.000 0.291 80 G HA3 0.967 4.928 3.960 0.002 0.000 0.291 80 G C -1.232 173.647 174.900 -0.035 0.000 1.471 80 G CA 0.010 45.115 45.100 0.008 0.000 0.798 80 G HN 1.898 nan 8.290 nan 0.000 0.504 81 A N 0.178 122.932 122.820 -0.110 0.000 2.566 81 A HA 0.785 5.106 4.320 0.002 0.000 0.297 81 A C -0.495 176.966 177.584 -0.205 0.000 1.059 81 A CA -0.550 51.417 52.037 -0.116 0.000 0.691 81 A CB 0.698 19.646 19.000 -0.086 0.000 1.282 81 A HN 2.034 nan 8.150 nan 0.000 0.401 82 H N -0.343 118.692 119.070 -0.058 0.000 2.671 82 H HA 0.524 5.081 4.556 0.002 0.000 0.372 82 H C 1.158 176.518 175.328 0.053 0.000 1.227 82 H CA 0.409 56.479 56.048 0.037 0.000 1.426 82 H CB 0.465 30.366 29.762 0.230 0.000 1.480 82 H HN 0.599 nan 8.280 nan 0.000 0.611 83 T N -2.020 112.653 114.554 0.198 0.000 3.033 83 T HA -0.032 4.319 4.350 0.002 0.000 0.248 83 T C 0.552 175.361 174.700 0.182 0.000 1.040 83 T CA 0.158 62.342 62.100 0.139 0.000 1.133 83 T CB -0.333 68.613 68.868 0.129 0.000 0.895 83 T HN 0.819 nan 8.240 nan 0.000 0.465 84 D N 2.691 123.265 120.400 0.291 0.000 2.360 84 D HA 0.331 4.972 4.640 0.002 0.000 0.242 84 D C -0.319 176.138 176.300 0.261 0.000 1.184 84 D CA -0.259 53.896 54.000 0.258 0.000 0.930 84 D CB 1.113 42.092 40.800 0.298 0.000 1.161 84 D HN 0.502 nan 8.370 nan 0.000 0.447 85 S N -1.088 114.712 115.700 0.167 0.000 2.546 85 S HA 0.462 4.933 4.470 0.002 0.000 0.272 85 S C -3.113 171.501 174.600 0.023 0.000 1.140 85 S CA -1.454 56.783 58.200 0.061 0.000 0.920 85 S CB 1.479 64.697 63.200 0.030 0.000 1.083 85 S HN 0.201 nan 8.310 nan 0.000 0.476 86 P HA 0.145 nan 4.420 nan 0.000 0.253 86 P C 0.030 177.322 177.300 -0.013 0.000 1.159 86 P CA 0.139 63.154 63.100 -0.141 0.000 0.779 86 P CB -0.650 30.869 31.700 -0.302 0.000 0.745 87 C N 2.336 121.681 119.300 0.075 0.000 3.335 87 C HA 0.636 5.097 4.460 0.002 0.000 0.356 87 C C -1.064 173.937 174.990 0.018 0.000 1.570 87 C CA -1.121 57.912 59.018 0.025 0.000 1.271 87 C CB 0.358 28.091 27.740 -0.010 0.000 1.873 87 C HN 0.196 nan 8.230 nan 0.000 0.439 88 L N 2.088 123.279 121.223 -0.054 0.000 2.264 88 L HA 0.563 4.904 4.340 0.002 0.000 0.287 88 L C 0.366 177.154 176.870 -0.136 0.000 1.039 88 L CA 0.237 55.026 54.840 -0.084 0.000 0.829 88 L CB 0.283 42.273 42.059 -0.115 0.000 1.211 88 L HN 0.701 nan 8.230 nan 0.000 0.427 89 R N 2.659 123.077 120.500 -0.136 0.000 2.267 89 R HA 0.439 4.780 4.340 0.002 0.000 0.319 89 R C -0.909 175.295 176.300 -0.159 0.000 1.067 89 R CA -0.379 55.591 56.100 -0.215 0.000 0.936 89 R CB 0.596 30.704 30.300 -0.320 0.000 1.006 89 R HN 0.369 nan 8.270 nan 0.000 0.452 90 V N 5.491 125.322 119.914 -0.139 0.000 2.572 90 V HA 0.074 4.195 4.120 0.002 0.000 0.291 90 V C 0.747 176.805 176.094 -0.061 0.000 1.039 90 V CA -0.140 62.113 62.300 -0.079 0.000 1.055 90 V CB 0.586 32.392 31.823 -0.029 0.000 0.969 90 V HN 0.757 nan 8.190 nan 0.000 0.482 91 K N 5.231 125.607 120.400 -0.040 0.000 2.187 91 K HA 0.145 4.466 4.320 0.002 0.000 0.247 91 K C -1.459 175.138 176.600 -0.005 0.000 1.019 91 K CA -1.013 55.258 56.287 -0.026 0.000 0.893 91 K CB 0.040 32.532 32.500 -0.013 0.000 1.025 91 K HN 0.369 nan 8.250 nan 0.000 0.500 92 P HA -0.217 nan 4.420 nan 0.000 0.209 92 P C -0.350 176.963 177.300 0.022 0.000 1.167 92 P CA 1.547 64.657 63.100 0.017 0.000 0.941 92 P CB 0.192 31.902 31.700 0.017 0.000 0.787 93 N N -1.448 117.265 118.700 0.021 0.000 2.750 93 N HA 0.176 4.917 4.740 0.002 0.000 0.253 93 N C -2.568 172.955 175.510 0.021 0.000 1.408 93 N CA -0.669 52.399 53.050 0.030 0.000 0.780 93 N CB 1.327 39.820 38.487 0.009 0.000 1.191 93 N HN 0.156 nan 8.380 nan 0.000 0.511 94 P HA 0.235 nan 4.420 nan 0.000 0.206 94 P C -0.536 176.793 177.300 0.048 0.000 1.854 94 P CA -0.186 62.933 63.100 0.032 0.000 0.969 94 P CB 0.173 31.890 31.700 0.027 0.000 1.843 95 E N 1.672 121.897 120.200 0.040 0.000 2.081 95 E HA 0.163 4.514 4.350 0.002 0.000 0.270 95 E C 0.136 176.760 176.600 0.039 0.000 1.180 95 E CA 0.060 56.491 56.400 0.052 0.000 0.926 95 E CB 0.563 30.277 29.700 0.023 0.000 1.035 95 E HN 0.469 nan 8.360 nan 0.000 0.418 96 I N 2.146 122.750 120.570 0.056 0.000 2.371 96 I HA 0.265 4.436 4.170 0.002 0.000 0.282 96 I C 0.053 176.208 176.117 0.063 0.000 1.031 96 I CA -0.681 60.649 61.300 0.051 0.000 1.180 96 I CB 1.408 39.440 38.000 0.053 0.000 1.336 96 I HN 0.277 nan 8.210 nan 0.000 0.467 97 A N 7.578 130.425 122.820 0.044 0.000 2.341 97 A HA 0.685 5.006 4.320 0.002 0.000 0.326 97 A C -0.111 177.485 177.584 0.020 0.000 1.402 97 A CA -0.477 51.582 52.037 0.038 0.000 0.957 97 A CB 0.199 19.210 19.000 0.020 0.000 1.151 97 A HN 0.729 nan 8.150 nan 0.000 0.533 98 R N 2.441 122.964 120.500 0.038 0.000 2.628 98 R HA 0.378 4.719 4.340 0.002 0.000 0.288 98 R C -0.476 175.780 176.300 -0.073 0.000 0.980 98 R CA -0.861 55.249 56.100 0.017 0.000 0.891 98 R CB 1.207 31.552 30.300 0.075 0.000 1.188 98 R HN 0.789 nan 8.270 nan 0.000 0.450 99 N N 1.204 119.799 118.700 -0.175 0.000 2.714 99 N HA -0.215 4.526 4.740 0.002 0.000 0.250 99 N C 0.625 175.599 175.510 -0.892 0.000 1.117 99 N CA 1.571 54.376 53.050 -0.409 0.000 0.719 99 N CB -0.986 37.344 38.487 -0.263 0.000 1.081 99 N HN 1.130 nan 8.380 nan 0.000 0.557 100 G N -1.830 106.644 108.800 -0.543 0.000 2.179 100 G HA2 -0.322 3.639 3.960 0.002 0.000 0.260 100 G HA3 -0.322 3.639 3.960 0.002 0.000 0.260 100 G C -0.036 174.637 174.900 -0.378 0.000 0.977 100 G CA 0.423 45.245 45.100 -0.463 0.000 0.641 100 G HN 0.458 nan 8.290 nan 0.000 0.533 101 F N -0.233 119.721 119.950 0.006 0.000 2.443 101 F HA 0.689 5.217 4.527 0.001 0.000 0.335 101 F C 0.582 176.389 175.800 0.011 0.000 1.104 101 F CA -1.245 56.757 58.000 0.005 0.000 1.013 101 F CB 1.675 40.679 39.000 0.006 0.000 1.136 101 F HN 0.019 nan 8.300 nan 0.000 0.470 102 L N 3.549 124.885 121.223 0.190 0.000 2.276 102 L HA 0.409 4.750 4.340 0.002 0.000 0.286 102 L C -0.722 176.222 176.870 0.123 0.000 1.061 102 L CA -0.116 54.797 54.840 0.122 0.000 0.807 102 L CB 1.010 43.120 42.059 0.084 0.000 1.177 102 L HN 0.702 nan 8.230 nan 0.000 0.429 103 Q N 4.746 124.617 119.800 0.118 0.000 2.423 103 Q HA 0.576 4.917 4.340 0.002 0.000 0.278 103 Q C -1.531 174.539 176.000 0.117 0.000 1.097 103 Q CA -0.841 55.032 55.803 0.117 0.000 0.809 103 Q CB 3.075 31.871 28.738 0.098 0.000 1.391 103 Q HN 0.555 nan 8.270 nan 0.000 0.428 104 L N 1.273 122.574 121.223 0.130 0.000 2.342 104 L HA 0.483 4.824 4.340 0.002 0.000 0.276 104 L C 0.417 177.313 176.870 0.043 0.000 0.997 104 L CA -0.820 54.082 54.840 0.103 0.000 0.838 104 L CB 1.569 43.720 42.059 0.152 0.000 1.224 104 L HN 0.722 nan 8.230 nan 0.000 0.416 105 G N 2.659 111.476 108.800 0.028 0.000 2.414 105 G HA2 0.369 4.330 3.960 0.002 0.000 0.236 105 G HA3 0.369 4.330 3.960 0.002 0.000 0.236 105 G C -0.136 174.751 174.900 -0.021 0.000 1.293 105 G CA -0.128 44.974 45.100 0.002 0.000 0.869 105 G HN 0.445 nan 8.290 nan 0.000 0.556 106 V N 0.081 119.971 119.914 -0.039 0.000 2.823 106 V HA 0.644 4.765 4.120 0.002 0.000 0.312 106 V C -0.279 175.787 176.094 -0.047 0.000 1.072 106 V CA -1.389 60.874 62.300 -0.060 0.000 0.937 106 V CB 2.050 33.818 31.823 -0.091 0.000 1.013 106 V HN 0.756 nan 8.190 nan 0.000 0.430 107 E N 1.640 121.811 120.200 -0.049 0.000 2.266 107 E HA 0.453 4.803 4.350 0.002 0.000 0.277 107 E C -0.723 175.876 176.600 -0.002 0.000 1.018 107 E CA -0.794 55.593 56.400 -0.023 0.000 0.840 107 E CB 2.190 31.874 29.700 -0.026 0.000 1.082 107 E HN 0.633 nan 8.360 nan 0.000 0.395 108 V N 4.318 124.238 119.914 0.009 0.000 2.149 108 V HA -0.038 4.083 4.120 0.002 0.000 0.245 108 V C -0.405 175.710 176.094 0.034 0.000 1.349 108 V CA -0.094 62.213 62.300 0.012 0.000 1.289 108 V CB -1.520 30.303 31.823 0.000 0.000 1.401 108 V HN 0.519 nan 8.190 nan 0.000 0.501 109 Y N 3.831 124.083 120.300 -0.081 0.000 2.402 109 Y HA 0.514 5.065 4.550 0.002 0.000 0.333 109 Y C 1.094 176.945 175.900 -0.083 0.000 1.076 109 Y CA 1.236 59.283 58.100 -0.088 0.000 1.299 109 Y CB 0.477 38.865 38.460 -0.121 0.000 1.197 109 Y HN 0.768 nan 8.280 nan 0.000 0.517 110 G N 3.720 112.151 108.800 -0.615 0.000 2.509 110 G HA2 -0.185 3.775 3.960 0.002 0.000 0.259 110 G HA3 -0.185 3.775 3.960 0.002 0.000 0.259 110 G C 0.349 175.130 174.900 -0.197 0.000 1.169 110 G CA -0.384 44.413 45.100 -0.504 0.000 0.953 110 G HN 1.284 nan 8.290 nan 0.000 0.563 111 G N -0.418 108.321 108.800 -0.102 0.000 2.634 111 G HA2 0.688 4.649 3.960 0.002 0.000 0.255 111 G HA3 0.688 4.649 3.960 0.002 0.000 0.255 111 G C 0.880 175.798 174.900 0.029 0.000 1.205 111 G CA 1.304 46.477 45.100 0.122 0.000 0.884 111 G HN 1.920 nan 8.290 nan 0.000 0.549 112 A N -0.511 122.320 122.820 0.018 0.000 3.513 112 A HA 0.768 5.089 4.320 0.002 0.000 0.195 112 A C 0.697 178.250 177.584 -0.051 0.000 2.063 112 A CA 0.397 52.418 52.037 -0.026 0.000 1.375 112 A CB -0.711 18.257 19.000 -0.054 0.000 1.204 112 A HN 1.332 nan 8.150 nan 0.000 0.385 113 L N -3.727 117.390 121.223 -0.176 0.000 0.586 113 L HA -0.241 4.100 4.340 0.002 0.000 0.356 113 L C 0.595 177.337 176.870 -0.213 0.000 0.969 113 L CA 0.206 54.836 54.840 -0.350 0.000 1.223 113 L CB -0.809 41.158 42.059 -0.154 0.000 0.020 113 L HN 0.693 nan 8.230 nan 0.000 0.091 114 F N 0.321 120.379 119.950 0.181 0.000 2.100 114 F HA 0.304 4.831 4.527 -0.000 0.000 0.280 114 F C 1.683 177.777 175.800 0.489 0.000 1.276 114 F CA 0.764 58.951 58.000 0.311 0.000 1.109 114 F CB -0.733 38.312 39.000 0.074 0.000 0.982 114 F HN 0.579 nan 8.300 nan 0.000 0.506 115 A N 2.075 125.240 122.820 0.574 0.000 2.526 115 A HA 0.139 4.459 4.320 0.002 0.000 0.267 115 A C -1.466 176.265 177.584 0.246 0.000 1.095 115 A CA -0.953 51.320 52.037 0.393 0.000 0.775 115 A CB -1.057 18.087 19.000 0.240 0.000 1.036 115 A HN 0.332 nan 8.150 nan 0.000 0.510 116 P HA -0.259 nan 4.420 nan 0.000 0.235 116 P C 0.170 177.576 177.300 0.177 0.000 1.024 116 P CA 1.845 65.010 63.100 0.108 0.000 1.059 116 P CB -0.475 31.223 31.700 -0.004 0.000 0.714 117 W N -1.290 120.125 121.300 0.191 0.000 2.484 117 W HA 0.120 4.781 4.660 0.002 0.000 0.337 117 W C 1.093 177.902 176.519 0.483 0.000 1.214 117 W CA 0.836 58.365 57.345 0.307 0.000 1.296 117 W CB -0.816 28.842 29.460 0.330 0.000 1.174 117 W HN 0.057 nan 8.180 nan 0.000 0.564 118 F N -0.907 119.191 119.950 0.247 0.000 2.183 118 F HA -0.353 4.175 4.527 0.001 0.000 0.318 118 F C 0.723 176.581 175.800 0.097 0.000 0.587 118 F CA 0.290 58.381 58.000 0.151 0.000 0.912 118 F CB -1.634 37.453 39.000 0.145 0.000 4.135 118 F HN 0.497 nan 8.300 nan 0.000 0.137 119 D N -0.786 119.805 120.400 0.319 0.000 10.890 119 D HA -0.145 4.496 4.640 0.002 0.000 0.359 119 D C 0.685 177.056 176.300 0.118 0.000 3.118 119 D CA 0.681 54.788 54.000 0.179 0.000 2.613 119 D CB -0.127 40.762 40.800 0.148 0.000 1.178 119 D HN 0.467 nan 8.370 nan 0.000 0.941 120 R N 0.841 121.396 120.500 0.091 0.000 2.070 120 R HA -0.085 4.256 4.340 0.002 0.000 0.233 120 R C -0.009 176.347 176.300 0.093 0.000 1.137 120 R CA 1.535 57.681 56.100 0.076 0.000 0.945 120 R CB -0.654 29.683 30.300 0.062 0.000 0.845 120 R HN 0.668 nan 8.270 nan 0.000 0.430 121 D N -0.344 120.108 120.400 0.087 0.000 10.484 121 D HA -0.176 4.465 4.640 0.002 0.000 0.318 121 D C -0.670 175.738 176.300 0.181 0.000 3.002 121 D CA 0.737 54.797 54.000 0.099 0.000 2.679 121 D CB -0.148 40.726 40.800 0.124 0.000 1.149 121 D HN 0.108 nan 8.370 nan 0.000 0.891 122 L N 0.696 121.977 121.223 0.097 0.000 2.513 122 L HA 0.405 4.746 4.340 0.002 0.000 0.261 122 L C -0.767 176.081 176.870 -0.036 0.000 0.945 122 L CA -0.338 54.598 54.840 0.160 0.000 0.848 122 L CB 2.202 44.319 42.059 0.097 0.000 1.334 122 L HN 0.378 nan 8.230 nan 0.000 0.407 123 S N 5.099 120.832 115.700 0.054 0.000 2.548 123 S HA 0.742 5.213 4.470 0.002 0.000 0.277 123 S C -0.186 174.312 174.600 -0.171 0.000 1.315 123 S CA -0.383 57.777 58.200 -0.067 0.000 1.050 123 S CB 0.439 63.826 63.200 0.311 0.000 0.918 123 S HN 0.558 nan 8.310 nan 0.000 0.497 124 L N 0.694 121.486 121.223 -0.719 0.000 2.568 124 L HA 1.013 5.354 4.340 0.002 0.000 0.257 124 L C -0.727 175.396 176.870 -1.244 0.000 1.024 124 L CA -1.077 53.298 54.840 -0.776 0.000 0.854 124 L CB 1.220 43.068 42.059 -0.353 0.000 1.460 124 L HN 0.832 nan 8.230 nan 0.000 0.409 125 A N -0.063 122.368 122.820 -0.649 0.000 2.455 125 A HA 0.422 4.743 4.320 0.002 0.000 0.663 125 A C -0.261 177.351 177.584 0.046 0.000 0.274 125 A CA -0.253 51.613 52.037 -0.284 0.000 0.160 125 A CB -1.754 17.088 19.000 -0.262 0.000 3.802 125 A HN 1.946 nan 8.150 nan 0.000 0.544 126 G N -0.352 108.519 108.800 0.120 0.000 2.403 126 G HA2 0.557 4.518 3.960 0.002 0.000 0.259 126 G HA3 0.557 4.518 3.960 0.002 0.000 0.259 126 G C -0.001 175.017 174.900 0.198 0.000 1.244 126 G CA 0.379 45.564 45.100 0.142 0.000 0.849 126 G HN 1.003 nan 8.290 nan 0.000 0.532 127 R N 2.317 122.903 120.500 0.143 0.000 2.439 127 R HA 0.416 4.757 4.340 0.002 0.000 0.310 127 R C -1.069 175.231 176.300 -0.001 0.000 0.955 127 R CA -0.615 55.524 56.100 0.065 0.000 0.853 127 R CB 1.643 31.954 30.300 0.018 0.000 1.171 127 R HN 0.306 nan 8.270 nan 0.000 0.449 128 V N 5.396 125.286 119.914 -0.041 0.000 2.372 128 V HA 0.106 4.227 4.120 0.002 0.000 0.261 128 V C 0.769 176.775 176.094 -0.146 0.000 1.055 128 V CA -0.274 61.980 62.300 -0.077 0.000 0.930 128 V CB 0.623 32.395 31.823 -0.085 0.000 1.031 128 V HN 0.947 nan 8.190 nan 0.000 0.479 129 T N 1.734 116.226 114.554 -0.104 0.000 2.754 129 T HA 0.387 4.737 4.350 0.002 0.000 0.286 129 T C 0.014 174.632 174.700 -0.138 0.000 0.997 129 T CA -0.468 61.565 62.100 -0.112 0.000 0.982 129 T CB 0.353 69.224 68.868 0.004 0.000 1.027 129 T HN 0.203 nan 8.240 nan 0.000 0.529 130 F N 1.478 121.429 119.950 0.003 0.000 2.685 130 F HA 0.366 4.894 4.527 0.002 0.000 0.349 130 F C 1.733 177.534 175.800 0.002 0.000 1.294 130 F CA -0.003 57.999 58.000 0.004 0.000 1.201 130 F CB -0.668 38.335 39.000 0.005 0.000 1.615 130 F HN 0.608 nan 8.300 nan 0.000 0.674 131 R N 1.441 122.008 120.500 0.111 0.000 2.526 131 R HA 0.250 4.591 4.340 0.002 0.000 0.067 131 R C -0.005 176.313 176.300 0.030 0.000 0.504 131 R CA 0.497 56.642 56.100 0.075 0.000 0.732 131 R CB -0.406 29.935 30.300 0.067 0.000 0.925 131 R HN 0.346 nan 8.270 nan 0.000 0.574 132 A N 1.540 124.364 122.820 0.006 0.000 2.475 132 A HA -0.220 4.101 4.320 0.002 0.000 0.295 132 A C -0.792 176.782 177.584 -0.016 0.000 1.457 132 A CA 1.410 53.437 52.037 -0.016 0.000 0.734 132 A CB -1.605 17.390 19.000 -0.008 0.000 1.118 132 A HN 0.549 nan 8.150 nan 0.000 0.400 133 N N 0.307 118.994 118.700 -0.022 0.000 2.478 133 N HA 0.517 5.258 4.740 0.002 0.000 0.291 133 N C -0.225 175.275 175.510 -0.018 0.000 1.090 133 N CA 0.406 53.448 53.050 -0.012 0.000 0.911 133 N CB 1.802 40.291 38.487 0.004 0.000 1.546 133 N HN 0.901 nan 8.380 nan 0.000 0.500 134 G N 1.941 110.734 108.800 -0.013 0.000 2.356 134 G HA2 0.497 4.458 3.960 0.002 0.000 0.322 134 G HA3 0.497 4.458 3.960 0.002 0.000 0.322 134 G C -0.954 173.956 174.900 0.016 0.000 1.125 134 G CA -0.336 44.761 45.100 -0.005 0.000 0.885 134 G HN 0.607 nan 8.290 nan 0.000 0.467 135 K N 1.235 121.654 120.400 0.032 0.000 2.543 135 K HA 0.423 4.744 4.320 0.002 0.000 0.255 135 K C -1.028 175.616 176.600 0.073 0.000 0.934 135 K CA -0.790 55.526 56.287 0.047 0.000 0.810 135 K CB 1.653 34.178 32.500 0.040 0.000 1.315 135 K HN 0.447 nan 8.250 nan 0.000 0.433 136 L N 0.319 121.585 121.223 0.072 0.000 2.344 136 L HA 0.817 5.158 4.340 0.002 0.000 0.272 136 L C -0.488 176.429 176.870 0.078 0.000 1.035 136 L CA -0.403 54.487 54.840 0.083 0.000 0.807 136 L CB 1.386 43.474 42.059 0.047 0.000 1.237 136 L HN 0.613 nan 8.230 nan 0.000 0.442 137 E N 0.115 120.375 120.200 0.100 0.000 2.375 137 E HA 0.776 5.127 4.350 0.002 0.000 0.280 137 E C -1.223 175.421 176.600 0.074 0.000 0.972 137 E CA 0.070 56.524 56.400 0.090 0.000 0.782 137 E CB 2.064 31.834 29.700 0.116 0.000 1.229 137 E HN 0.988 nan 8.360 nan 0.000 0.439 138 S N 2.105 117.830 115.700 0.042 0.000 3.070 138 S HA 0.887 5.358 4.470 0.002 0.000 0.320 138 S C -0.949 173.672 174.600 0.035 0.000 1.215 138 S CA -0.524 57.687 58.200 0.019 0.000 0.956 138 S CB 0.920 64.093 63.200 -0.045 0.000 1.337 138 S HN 0.732 nan 8.310 nan 0.000 0.639 139 R N -0.054 120.459 120.500 0.022 0.000 0.970 139 R HA 0.096 4.437 4.340 0.002 0.000 0.431 139 R C -1.216 175.111 176.300 0.045 0.000 1.364 139 R CA 0.696 56.811 56.100 0.025 0.000 1.167 139 R CB -1.417 28.892 30.300 0.014 0.000 3.395 139 R HN 1.904 nan 8.270 nan 0.000 0.514 140 L N 1.783 123.030 121.223 0.040 0.000 0.602 140 L HA -0.109 4.232 4.340 0.002 0.000 0.358 140 L C -1.053 175.852 176.870 0.059 0.000 1.004 140 L CA 0.843 55.707 54.840 0.040 0.000 1.221 140 L CB -0.417 41.660 42.059 0.030 0.000 0.206 140 L HN 0.770 nan 8.230 nan 0.000 0.151 141 V N 4.764 124.704 119.914 0.043 0.000 2.470 141 V HA 0.329 4.450 4.120 0.002 0.000 0.276 141 V C 0.759 176.860 176.094 0.011 0.000 1.040 141 V CA 1.413 63.745 62.300 0.053 0.000 1.008 141 V CB 1.105 32.951 31.823 0.038 0.000 0.990 141 V HN 0.851 nan 8.190 nan 0.000 0.477 142 D N 4.660 125.070 120.400 0.016 0.000 2.399 142 D HA 0.273 4.914 4.640 0.002 0.000 0.269 142 D C -0.492 175.531 176.300 -0.461 0.000 1.105 142 D CA 0.195 54.041 54.000 -0.257 0.000 0.844 142 D CB 0.409 40.952 40.800 -0.429 0.000 1.372 142 D HN 0.529 nan 8.370 nan 0.000 0.517 143 F N 0.423 120.368 119.950 -0.008 0.000 2.598 143 F HA 0.702 5.230 4.527 0.002 0.000 0.327 143 F C 0.174 175.953 175.800 -0.034 0.000 1.057 143 F CA -0.911 57.077 58.000 -0.020 0.000 0.957 143 F CB 1.667 40.658 39.000 -0.015 0.000 1.278 143 F HN -0.469 nan 8.300 nan 0.000 0.484 144 R N 0.358 120.943 120.500 0.141 0.000 2.687 144 R HA 0.355 4.696 4.340 0.002 0.000 0.265 144 R C -1.890 174.400 176.300 -0.018 0.000 1.048 144 R CA -1.082 55.041 56.100 0.037 0.000 0.884 144 R CB 2.249 32.533 30.300 -0.025 0.000 1.258 144 R HN 0.617 nan 8.270 nan 0.000 0.469 145 K N 1.509 121.882 120.400 -0.044 0.000 2.464 145 K HA 0.469 4.790 4.320 0.002 0.000 0.252 145 K C -0.773 175.827 176.600 0.000 0.000 1.000 145 K CA -0.359 55.868 56.287 -0.100 0.000 0.951 145 K CB 1.967 34.315 32.500 -0.254 0.000 1.183 145 K HN 0.576 nan 8.250 nan 0.000 0.445 146 A N 3.467 126.280 122.820 -0.012 0.000 2.322 146 A HA 0.531 4.852 4.320 0.002 0.000 0.269 146 A C -0.415 177.362 177.584 0.321 0.000 1.094 146 A CA -0.460 51.584 52.037 0.012 0.000 0.807 146 A CB 0.390 19.339 19.000 -0.085 0.000 1.047 146 A HN 0.803 nan 8.150 nan 0.000 0.487 147 I N -0.187 120.530 120.570 0.244 0.000 2.957 147 I HA 0.662 4.833 4.170 0.002 0.000 0.310 147 I C 0.394 176.571 176.117 0.100 0.000 1.063 147 I CA -0.831 60.623 61.300 0.256 0.000 1.033 147 I CB 2.003 40.109 38.000 0.177 0.000 1.230 147 I HN 0.754 nan 8.210 nan 0.000 0.447 148 A N 3.743 126.586 122.820 0.039 0.000 2.302 148 A HA 0.572 4.893 4.320 0.002 0.000 0.285 148 A C 0.204 177.784 177.584 -0.008 0.000 1.105 148 A CA 0.069 52.117 52.037 0.019 0.000 0.816 148 A CB 0.977 19.987 19.000 0.017 0.000 1.067 148 A HN 0.754 nan 8.150 nan 0.000 0.489 149 V N -0.695 119.220 119.914 0.001 0.000 3.629 149 V HA 0.187 4.308 4.120 0.002 0.000 0.194 149 V C 1.509 177.598 176.094 -0.009 0.000 1.343 149 V CA 0.146 62.444 62.300 -0.005 0.000 1.292 149 V CB -0.931 30.901 31.823 0.014 0.000 1.287 149 V HN 0.619 nan 8.190 nan 0.000 0.554 150 I N 1.518 122.088 120.570 -0.000 0.000 2.546 150 I HA 0.042 4.213 4.170 0.002 0.000 0.255 150 I C -0.819 175.297 176.117 -0.002 0.000 1.163 150 I CA 0.762 62.062 61.300 -0.001 0.000 1.457 150 I CB -2.073 35.929 38.000 0.004 0.000 1.092 150 I HN 0.361 nan 8.210 nan 0.000 0.434 151 P HA -0.074 nan 4.420 nan 0.000 0.314 151 P C 0.071 177.365 177.300 -0.010 0.000 1.521 151 P CA 0.348 63.447 63.100 -0.001 0.000 0.754 151 P CB -0.754 30.948 31.700 0.004 0.000 1.692 152 N N -2.129 116.563 118.700 -0.013 0.000 2.615 152 N HA -0.235 4.506 4.740 0.002 0.000 0.167 152 N C -0.508 174.984 175.510 -0.029 0.000 0.858 152 N CA 0.181 53.220 53.050 -0.018 0.000 0.890 152 N CB -1.215 37.264 38.487 -0.013 0.000 0.837 152 N HN 0.024 nan 8.380 nan 0.000 0.671 153 L N 1.430 122.635 121.223 -0.030 0.000 2.584 153 L HA 0.090 4.431 4.340 0.002 0.000 0.272 153 L C 0.383 177.226 176.870 -0.045 0.000 1.195 153 L CA 0.383 55.199 54.840 -0.039 0.000 0.920 153 L CB -0.210 41.829 42.059 -0.032 0.000 1.173 153 L HN 0.372 nan 8.230 nan 0.000 0.489 167 I N 1.039 121.649 120.570 0.068 0.000 2.863 167 I HA 0.533 4.704 4.170 0.002 0.000 0.311 167 I C -0.304 175.887 176.117 0.124 0.000 1.026 167 I CA -0.881 60.468 61.300 0.082 0.000 1.077 167 I CB 1.160 39.196 38.000 0.059 0.000 1.262 167 I HN 0.326 nan 8.210 nan 0.000 0.461 168 N N 2.936 121.734 118.700 0.163 0.000 2.454 168 N HA -0.093 4.648 4.740 0.002 0.000 0.280 168 N C -1.028 174.574 175.510 0.153 0.000 1.515 168 N CA 0.670 53.857 53.050 0.229 0.000 0.892 168 N CB -0.682 37.986 38.487 0.303 0.000 0.892 168 N HN 0.906 nan 8.380 nan 0.000 0.475 169 A N 2.083 124.985 122.820 0.137 0.000 2.679 169 A HA 0.569 4.890 4.320 0.002 0.000 0.288 169 A C 0.897 178.528 177.584 0.079 0.000 1.160 169 A CA 0.597 52.688 52.037 0.090 0.000 0.763 169 A CB 1.025 20.068 19.000 0.071 0.000 1.270 169 A HN 0.726 nan 8.150 nan 0.000 0.417 170 Q N 2.017 121.854 119.800 0.062 0.000 1.984 170 Q HA -0.328 4.013 4.340 0.002 0.000 0.269 170 Q C 0.438 176.463 176.000 0.043 0.000 2.610 170 Q CA 2.469 58.296 55.803 0.040 0.000 0.582 170 Q CB -1.071 27.687 28.738 0.033 0.000 1.004 170 Q HN 1.009 nan 8.270 nan 0.000 0.603 171 N N 1.763 120.497 118.700 0.056 0.000 2.950 171 N HA -0.006 4.735 4.740 0.002 0.000 0.313 171 N C -0.085 175.483 175.510 0.096 0.000 1.213 171 N CA 1.353 54.439 53.050 0.061 0.000 1.184 171 N CB 0.784 39.307 38.487 0.061 0.000 1.454 171 N HN 0.534 nan 8.380 nan 0.000 0.532 172 E N -0.670 119.576 120.200 0.076 0.000 2.370 172 E HA 0.124 4.475 4.350 0.002 0.000 0.195 172 E C 1.079 177.552 176.600 -0.212 0.000 1.001 172 E CA -0.109 56.372 56.400 0.134 0.000 1.531 172 E CB 0.049 29.989 29.700 0.401 0.000 2.982 172 E HN 0.199 nan 8.360 nan 0.000 1.057 173 L N 1.412 122.507 121.223 -0.214 0.000 2.416 173 L HA 0.176 4.517 4.340 0.002 0.000 0.216 173 L C -1.858 174.857 176.870 -0.258 0.000 1.098 173 L CA -0.201 54.415 54.840 -0.373 0.000 0.840 173 L CB -0.547 41.376 42.059 -0.227 0.000 0.981 173 L HN -0.098 nan 8.230 nan 0.000 0.462 174 P HA 0.074 nan 4.420 nan 0.000 0.266 174 P C -2.386 174.873 177.300 -0.068 0.000 1.215 174 P CA -0.644 62.411 63.100 -0.076 0.000 0.763 174 P CB 0.176 31.863 31.700 -0.021 0.000 0.806 175 P HA 0.272 nan 4.420 nan 0.000 0.276 175 P C -0.301 177.057 177.300 0.096 0.000 1.252 175 P CA -0.440 62.673 63.100 0.022 0.000 0.802 175 P CB 0.728 32.477 31.700 0.081 0.000 1.035 176 I N 2.577 123.184 120.570 0.062 0.000 2.331 176 I HA 0.254 4.425 4.170 0.002 0.000 0.292 176 I C 0.637 176.757 176.117 0.005 0.000 0.998 176 I CA -0.437 60.882 61.300 0.032 0.000 1.267 176 I CB 0.715 38.670 38.000 -0.074 0.000 1.386 176 I HN 0.351 nan 8.210 nan 0.000 0.476 177 I N 7.174 127.723 120.570 -0.034 0.000 3.196 177 I HA 0.406 4.577 4.170 0.002 0.000 0.248 177 I C 0.710 176.719 176.117 -0.179 0.000 1.105 177 I CA 0.236 61.373 61.300 -0.272 0.000 1.482 177 I CB 0.548 38.335 38.000 -0.355 0.000 1.400 177 I HN 0.629 nan 8.210 nan 0.000 0.464 178 A N 0.647 123.429 122.820 -0.063 0.000 2.313 178 A HA 0.625 4.946 4.320 0.002 0.000 0.323 178 A C -0.724 176.896 177.584 0.059 0.000 1.133 178 A CA -0.352 51.672 52.037 -0.021 0.000 0.847 178 A CB 1.395 20.388 19.000 -0.013 0.000 1.308 178 A HN 0.364 nan 8.150 nan 0.000 0.475 179 Q N 0.916 120.757 119.800 0.069 0.000 3.550 179 Q HA 0.569 4.910 4.340 0.002 0.000 0.206 179 Q C -2.055 173.993 176.000 0.080 0.000 0.891 179 Q CA 0.102 55.993 55.803 0.146 0.000 0.737 179 Q CB 0.635 29.485 28.738 0.186 0.000 1.417 179 Q HN 0.777 nan 8.270 nan 0.000 0.460 180 L N 0.410 121.658 121.223 0.043 0.000 3.002 180 L HA 0.844 5.185 4.340 0.002 0.000 0.267 180 L C -1.871 174.995 176.870 -0.007 0.000 0.997 180 L CA -0.562 54.284 54.840 0.010 0.000 0.961 180 L CB 1.938 44.003 42.059 0.011 0.000 1.502 180 L HN 0.486 nan 8.230 nan 0.000 0.408 181 A N 0.628 123.438 122.820 -0.016 0.000 2.612 181 A HA 0.855 5.176 4.320 0.002 0.000 0.293 181 A C -2.560 175.015 177.584 -0.015 0.000 1.075 181 A CA -0.608 51.419 52.037 -0.018 0.000 0.680 181 A CB 1.243 20.223 19.000 -0.034 0.000 1.279 181 A HN 0.556 nan 8.150 nan 0.000 0.411 182 P HA 0.318 nan 4.420 nan 0.000 0.238 182 P C 0.750 178.051 177.300 0.001 0.000 1.183 182 P CA 1.229 64.325 63.100 -0.007 0.000 0.813 182 P CB 0.858 32.553 31.700 -0.008 0.000 0.944 183 G N -0.393 108.408 108.800 0.001 0.000 3.268 183 G HA2 -0.086 3.875 3.960 0.002 0.000 0.220 183 G HA3 -0.086 3.875 3.960 0.002 0.000 0.220 183 G C -0.131 174.770 174.900 0.001 0.000 0.942 183 G CA -0.286 44.816 45.100 0.004 0.000 0.918 183 G HN 0.419 nan 8.290 nan 0.000 0.658 204 A N 3.648 126.478 122.820 0.017 0.000 1.854 204 A HA 0.411 4.731 4.320 0.002 0.000 0.214 204 A C 0.860 178.452 177.584 0.014 0.000 1.192 204 A CA 1.486 53.532 52.037 0.014 0.000 0.611 204 A CB -0.823 18.184 19.000 0.012 0.000 0.832 204 A HN 1.373 nan 8.150 nan 0.000 0.442 205 D N -1.962 118.448 120.400 0.017 0.000 10.050 205 D HA -0.120 4.521 4.640 0.002 0.000 0.307 205 D C -0.501 175.804 176.300 0.008 0.000 2.837 205 D CA 0.673 54.683 54.000 0.017 0.000 2.563 205 D CB -0.488 40.325 40.800 0.022 0.000 1.087 205 D HN 0.407 nan 8.370 nan 0.000 0.825 206 V N 5.656 125.574 119.914 0.007 0.000 2.485 206 V HA 0.044 4.165 4.120 0.002 0.000 0.287 206 V C 2.175 178.255 176.094 -0.022 0.000 1.022 206 V CA 0.014 62.312 62.300 -0.002 0.000 1.067 206 V CB 0.930 32.760 31.823 0.012 0.000 0.967 206 V HN 0.651 nan 8.190 nan 0.000 0.479 207 V N 4.651 124.547 119.914 -0.030 0.000 2.408 207 V HA -0.395 3.726 4.120 0.002 0.000 0.231 207 V C 1.638 177.697 176.094 -0.058 0.000 1.017 207 V CA 3.423 65.696 62.300 -0.045 0.000 1.102 207 V CB -1.099 30.688 31.823 -0.060 0.000 0.904 207 V HN 1.021 nan 8.190 nan 0.000 0.489 208 L N -6.105 115.059 121.223 -0.098 0.000 1.381 208 L HA 0.404 4.745 4.340 0.002 0.000 0.129 208 L C 0.393 177.142 176.870 -0.201 0.000 1.359 208 L CA 0.721 55.489 54.840 -0.120 0.000 1.203 208 L CB -0.426 41.574 42.059 -0.099 0.000 2.498 208 L HN 0.315 nan 8.230 nan 0.000 0.478 209 D N 0.495 120.697 120.400 -0.330 0.000 3.229 209 D HA -0.270 4.371 4.640 0.002 0.000 0.214 209 D C -0.930 174.973 176.300 -0.662 0.000 1.556 209 D CA 2.686 56.306 54.000 -0.632 0.000 1.086 209 D CB -0.880 39.727 40.800 -0.322 0.000 0.676 209 D HN 0.534 nan 8.370 nan 0.000 0.791 210 Y N -0.150 120.166 120.300 0.026 0.000 2.749 210 Y HA 0.575 5.126 4.550 0.002 0.000 0.343 210 Y C -0.002 175.899 175.900 0.002 0.000 1.015 210 Y CA -0.432 57.675 58.100 0.012 0.000 1.270 210 Y CB 1.392 39.871 38.460 0.032 0.000 1.097 210 Y HN 0.222 nan 8.280 nan 0.000 0.571 211 E N 2.037 122.250 120.200 0.021 0.000 4.176 211 E HA 0.333 4.684 4.350 0.002 0.000 0.222 211 E C -1.054 175.475 176.600 -0.118 0.000 1.142 211 E CA 0.044 56.401 56.400 -0.072 0.000 1.400 211 E CB -0.078 29.541 29.700 -0.135 0.000 1.206 211 E HN 0.614 nan 8.360 nan 0.000 0.413 212 L N 1.029 122.205 121.223 -0.078 0.000 2.777 212 L HA 0.156 4.497 4.340 0.002 0.000 0.244 212 L C 1.225 178.075 176.870 -0.032 0.000 1.235 212 L CA 0.711 55.477 54.840 -0.124 0.000 1.062 212 L CB -1.441 40.581 42.059 -0.063 0.000 1.340 212 L HN 0.511 nan 8.230 nan 0.000 0.439 213 S N -0.266 115.428 115.700 -0.009 0.000 4.149 213 S HA -0.416 4.055 4.470 0.002 0.000 0.538 213 S C 0.517 175.265 174.600 0.247 0.000 1.403 213 S CA 1.837 60.095 58.200 0.096 0.000 3.774 213 S CB -1.009 62.269 63.200 0.129 0.000 1.805 213 S HN 0.314 nan 8.310 nan 0.000 0.471 214 F N 0.923 120.921 119.950 0.080 0.000 2.505 214 F HA 0.547 5.075 4.527 0.002 0.000 0.383 214 F C -0.646 175.184 175.800 0.049 0.000 1.509 214 F CA -1.043 56.974 58.000 0.028 0.000 1.101 214 F CB 0.474 39.467 39.000 -0.012 0.000 1.367 214 F HN 0.524 nan 8.300 nan 0.000 0.523 215 Y N 1.285 121.525 120.300 -0.101 0.000 2.310 215 Y HA 0.425 4.976 4.550 0.001 0.000 0.326 215 Y C 0.363 176.138 175.900 -0.209 0.000 1.151 215 Y CA -0.071 57.959 58.100 -0.117 0.000 1.195 215 Y CB 0.795 39.209 38.460 -0.077 0.000 1.210 215 Y HN 0.292 nan 8.280 nan 0.000 0.483 216 D N -0.068 120.140 120.400 -0.320 0.000 2.650 216 D HA 0.606 5.247 4.640 0.002 0.000 0.255 216 D C -1.149 174.963 176.300 -0.314 0.000 1.135 216 D CA -0.582 53.240 54.000 -0.298 0.000 1.099 216 D CB 1.484 42.106 40.800 -0.297 0.000 1.273 216 D HN 0.325 nan 8.370 nan 0.000 0.628 217 T N 0.576 114.969 114.554 -0.268 0.000 2.991 217 T HA 0.478 4.829 4.350 0.002 0.000 0.303 217 T C -1.400 173.197 174.700 -0.172 0.000 1.015 217 T CA -0.888 61.045 62.100 -0.278 0.000 1.007 217 T CB 1.531 70.189 68.868 -0.350 0.000 1.034 217 T HN 0.337 nan 8.240 nan 0.000 0.446 218 Q N 1.709 121.430 119.800 -0.132 0.000 2.423 218 Q HA 0.571 4.912 4.340 0.002 0.000 0.278 218 Q C -0.974 175.007 176.000 -0.031 0.000 1.097 218 Q CA -0.718 55.040 55.803 -0.075 0.000 0.809 218 Q CB 2.254 30.945 28.738 -0.078 0.000 1.391 218 Q HN 0.533 nan 8.270 nan 0.000 0.428 219 S N 1.059 116.755 115.700 -0.007 0.000 2.531 219 S HA 0.474 4.945 4.470 0.002 0.000 0.279 219 S C 0.758 175.367 174.600 0.016 0.000 1.305 219 S CA 0.472 58.685 58.200 0.022 0.000 1.058 219 S CB 0.415 63.639 63.200 0.039 0.000 0.899 219 S HN 0.727 nan 8.310 nan 0.000 0.493 220 A N 5.750 128.587 122.820 0.029 0.000 1.823 220 A HA 0.452 4.773 4.320 0.002 0.000 0.214 220 A C 1.460 179.058 177.584 0.023 0.000 1.225 220 A CA 0.759 52.810 52.037 0.023 0.000 0.604 220 A CB -1.606 17.413 19.000 0.032 0.000 0.878 220 A HN 1.870 nan 8.150 nan 0.000 0.450 221 A N 0.101 122.940 122.820 0.032 0.000 1.898 221 A HA 0.120 4.441 4.320 0.002 0.000 0.338 221 A C 0.588 178.189 177.584 0.029 0.000 0.853 221 A CA 0.725 52.781 52.037 0.032 0.000 1.514 221 A CB -1.667 17.357 19.000 0.040 0.000 0.632 221 A HN 1.424 nan 8.150 nan 0.000 0.231 222 V N 4.700 124.631 119.914 0.028 0.000 2.928 222 V HA 0.071 4.192 4.120 0.002 0.000 0.307 222 V C 1.149 177.267 176.094 0.041 0.000 1.105 222 V CA 0.480 62.800 62.300 0.033 0.000 1.223 222 V CB 0.665 32.507 31.823 0.030 0.000 0.930 222 V HN 0.847 nan 8.190 nan 0.000 0.499 223 V N 6.367 126.315 119.914 0.057 0.000 2.752 223 V HA 0.333 4.454 4.120 0.002 0.000 0.306 223 V C 0.921 177.050 176.094 0.058 0.000 1.099 223 V CA 1.141 63.481 62.300 0.067 0.000 1.240 223 V CB 0.018 31.924 31.823 0.138 0.000 0.887 223 V HN 1.190 nan 8.190 nan 0.000 0.499 224 G N 3.847 112.677 108.800 0.050 0.000 2.667 224 G HA2 0.623 4.584 3.960 0.002 0.000 0.298 224 G HA3 0.623 4.584 3.960 0.002 0.000 0.298 224 G C -1.171 173.754 174.900 0.042 0.000 1.377 224 G CA -1.083 44.042 45.100 0.042 0.000 0.964 224 G HN 0.635 nan 8.290 nan 0.000 0.493 225 L N 1.911 123.156 121.223 0.037 0.000 2.416 225 L HA 0.265 4.606 4.340 0.002 0.000 0.272 225 L C 0.255 177.144 176.870 0.032 0.000 1.161 225 L CA -0.525 54.337 54.840 0.036 0.000 0.845 225 L CB 0.491 42.570 42.059 0.033 0.000 1.119 225 L HN 0.446 nan 8.230 nan 0.000 0.464 226 N N 1.353 120.074 118.700 0.035 0.000 2.906 226 N HA 0.477 5.217 4.740 0.002 0.000 0.327 226 N C -0.976 174.545 175.510 0.018 0.000 1.344 226 N CA -0.757 52.308 53.050 0.025 0.000 0.823 226 N CB 0.716 39.221 38.487 0.030 0.000 1.351 226 N HN 0.523 nan 8.380 nan 0.000 0.604 227 D N -0.257 120.141 120.400 -0.003 0.000 10.852 227 D HA -0.161 4.480 4.640 0.002 0.000 0.361 227 D C 0.518 176.753 176.300 -0.109 0.000 3.101 227 D CA 0.601 54.579 54.000 -0.036 0.000 2.575 227 D CB 0.109 40.917 40.800 0.014 0.000 1.168 227 D HN 0.708 nan 8.370 nan 0.000 0.953 228 E N -0.976 119.065 120.200 -0.264 0.000 2.072 228 E HA -0.112 4.239 4.350 0.002 0.000 0.191 228 E C 1.090 177.409 176.600 -0.469 0.000 0.985 228 E CA 1.322 57.440 56.400 -0.469 0.000 0.801 228 E CB 0.139 29.369 29.700 -0.783 0.000 0.750 228 E HN 0.403 nan 8.360 nan 0.000 0.452 229 F N -0.397 119.570 119.950 0.028 0.000 2.480 229 F HA 0.204 4.732 4.527 0.002 0.000 0.212 229 F C 0.998 176.813 175.800 0.025 0.000 1.113 229 F CA -0.746 57.270 58.000 0.027 0.000 0.970 229 F CB 0.062 39.083 39.000 0.034 0.000 1.177 229 F HN -0.092 nan 8.300 nan 0.000 0.663 230 I N -1.436 119.304 120.570 0.285 0.000 2.944 230 I HA 0.510 4.681 4.170 0.002 0.000 0.330 230 I C -0.203 176.003 176.117 0.149 0.000 1.482 230 I CA -0.485 60.902 61.300 0.146 0.000 0.880 230 I CB 0.494 38.543 38.000 0.082 0.000 1.728 230 I HN 0.202 nan 8.210 nan 0.000 0.561 231 A N 1.306 124.233 122.820 0.179 0.000 3.181 231 A HA 0.879 5.200 4.320 0.002 0.000 0.293 231 A C 0.767 178.426 177.584 0.124 0.000 1.346 231 A CA 0.160 52.304 52.037 0.178 0.000 1.018 231 A CB -0.820 18.314 19.000 0.224 0.000 1.093 231 A HN 1.040 nan 8.150 nan 0.000 0.629 232 G N -1.813 107.048 108.800 0.102 0.000 2.317 232 G HA2 0.601 4.562 3.960 0.002 0.000 0.445 232 G HA3 0.601 4.562 3.960 0.002 0.000 0.445 232 G C -0.599 174.342 174.900 0.067 0.000 1.486 232 G CA -0.105 45.045 45.100 0.084 0.000 0.991 232 G HN 1.701 nan 8.290 nan 0.000 0.660 233 A N 0.381 123.241 122.820 0.066 0.000 5.650 233 A HA 1.037 5.358 4.320 0.002 0.000 0.194 233 A C -0.179 177.442 177.584 0.061 0.000 0.895 233 A CA 0.660 52.733 52.037 0.059 0.000 0.804 233 A CB 0.273 19.307 19.000 0.057 0.000 2.103 233 A HN 2.289 nan 8.150 nan 0.000 1.022 234 R N -1.800 118.736 120.500 0.061 0.000 0.959 234 R HA -0.103 4.238 4.340 0.002 0.000 0.432 234 R C -0.413 175.894 176.300 0.012 0.000 1.366 234 R CA 0.842 56.970 56.100 0.047 0.000 1.194 234 R CB -1.534 28.802 30.300 0.060 0.000 3.435 234 R HN 1.296 nan 8.270 nan 0.000 0.516 235 L N 0.358 121.549 121.223 -0.053 0.000 3.260 235 L HA 0.194 4.535 4.340 0.002 0.000 0.171 235 L C 1.725 178.535 176.870 -0.099 0.000 1.315 235 L CA 0.364 55.170 54.840 -0.058 0.000 0.886 235 L CB -0.173 41.856 42.059 -0.051 0.000 1.431 235 L HN 0.687 nan 8.230 nan 0.000 0.583 236 D N 0.469 120.735 120.400 -0.224 0.000 2.129 236 D HA -0.171 4.470 4.640 0.002 0.000 0.220 236 D C 0.312 176.507 176.300 -0.175 0.000 0.988 236 D CA 1.304 55.189 54.000 -0.192 0.000 0.904 236 D CB -0.172 40.498 40.800 -0.216 0.000 1.018 236 D HN 0.601 nan 8.370 nan 0.000 0.444 237 N N -0.052 118.464 118.700 -0.307 0.000 2.693 237 N HA -0.233 4.508 4.740 0.002 0.000 0.250 237 N C -0.603 174.939 175.510 0.053 0.000 1.033 237 N CA 0.305 53.338 53.050 -0.028 0.000 0.747 237 N CB -2.128 36.383 38.487 0.041 0.000 0.964 237 N HN 0.244 nan 8.380 nan 0.000 0.540 238 L N 0.083 121.313 121.223 0.012 0.000 2.399 238 L HA 0.271 4.612 4.340 0.002 0.000 0.257 238 L C 0.692 177.505 176.870 -0.095 0.000 1.236 238 L CA -0.638 54.203 54.840 0.001 0.000 1.144 238 L CB -0.074 42.001 42.059 0.027 0.000 1.379 238 L HN 0.319 nan 8.230 nan 0.000 0.414 239 L N 0.076 121.190 121.223 -0.182 0.000 4.988 239 L HA -0.297 4.044 4.340 0.002 0.000 0.439 239 L C 1.069 177.885 176.870 -0.089 0.000 1.080 239 L CA 1.147 55.785 54.840 -0.337 0.000 1.018 239 L CB -1.454 40.118 42.059 -0.812 0.000 1.945 239 L HN 0.654 nan 8.230 nan 0.000 0.782 240 S N -1.479 114.252 115.700 0.052 0.000 2.585 240 S HA 0.380 4.851 4.470 0.002 0.000 0.273 240 S C 1.567 176.401 174.600 0.391 0.000 1.339 240 S CA 0.160 58.501 58.200 0.235 0.000 1.028 240 S CB 1.047 64.389 63.200 0.237 0.000 0.906 240 S HN 1.420 nan 8.310 nan 0.000 0.528 241 C N 3.149 122.711 119.300 0.438 0.000 5.883 241 C HA -0.252 4.209 4.460 0.002 0.000 0.327 241 C C 1.435 176.413 174.990 -0.020 0.000 2.424 241 C CA 1.885 61.003 59.018 0.166 0.000 2.187 241 C CB -2.927 24.967 27.740 0.257 0.000 3.226 241 C HN 1.071 nan 8.230 nan 0.000 0.268 242 H N 1.929 121.002 119.070 0.005 0.000 2.491 242 H HA 0.395 4.952 4.556 0.002 0.000 0.290 242 H C 2.124 177.412 175.328 -0.065 0.000 1.050 242 H CA 2.058 58.076 56.048 -0.050 0.000 1.309 242 H CB -0.135 29.581 29.762 -0.076 0.000 1.392 242 H HN 0.963 nan 8.280 nan 0.000 0.554 243 A N -0.211 122.654 122.820 0.075 0.000 2.640 243 A HA 0.469 4.790 4.320 0.002 0.000 0.282 243 A C 1.644 179.190 177.584 -0.063 0.000 1.357 243 A CA 0.585 52.641 52.037 0.032 0.000 0.946 243 A CB -0.396 18.651 19.000 0.079 0.000 1.065 243 A HN 0.502 nan 8.150 nan 0.000 0.541 244 G N -1.235 107.420 108.800 -0.241 0.000 2.472 244 G HA2 0.131 4.092 3.960 0.002 0.000 0.212 244 G HA3 0.131 4.092 3.960 0.002 0.000 0.212 244 G C 1.066 175.708 174.900 -0.430 0.000 1.484 244 G CA 0.219 44.936 45.100 -0.638 0.000 0.542 244 G HN 0.235 nan 8.290 nan 0.000 1.118 245 L N 0.915 121.957 121.223 -0.302 0.000 2.141 245 L HA 0.134 4.475 4.340 0.002 0.000 0.209 245 L C 2.519 179.315 176.870 -0.123 0.000 1.094 245 L CA 1.362 56.073 54.840 -0.215 0.000 0.763 245 L CB -0.057 41.871 42.059 -0.219 0.000 0.908 245 L HN 0.312 nan 8.230 nan 0.000 0.437 246 E N 0.370 120.516 120.200 -0.090 0.000 2.152 246 E HA -0.185 4.166 4.350 0.002 0.000 0.192 246 E C 2.214 178.843 176.600 0.050 0.000 0.983 246 E CA 0.934 57.341 56.400 0.012 0.000 0.818 246 E CB 0.095 29.812 29.700 0.028 0.000 0.758 246 E HN 0.463 nan 8.360 nan 0.000 0.467 247 A N 0.653 123.442 122.820 -0.052 0.000 1.968 247 A HA -0.036 4.284 4.320 0.002 0.000 0.217 247 A C 1.903 179.442 177.584 -0.074 0.000 1.169 247 A CA 0.553 52.549 52.037 -0.068 0.000 0.638 247 A CB -0.265 18.647 19.000 -0.147 0.000 0.812 247 A HN 0.259 nan 8.150 nan 0.000 0.446 248 L N -0.536 120.620 121.223 -0.111 0.000 2.645 248 L HA 0.068 4.409 4.340 0.002 0.000 0.235 248 L C 1.345 178.209 176.870 -0.010 0.000 1.150 248 L CA -0.128 54.658 54.840 -0.090 0.000 0.911 248 L CB 0.143 42.114 42.059 -0.148 0.000 1.077 248 L HN 0.256 nan 8.230 nan 0.000 0.438 249 L N -1.393 119.870 121.223 0.066 0.000 2.653 249 L HA 0.156 4.497 4.340 0.002 0.000 0.230 249 L C 1.832 178.847 176.870 0.241 0.000 1.055 249 L CA 0.751 55.707 54.840 0.193 0.000 0.880 249 L CB -0.397 41.821 42.059 0.266 0.000 1.195 249 L HN 0.087 nan 8.230 nan 0.000 0.492 250 N N 0.241 119.025 118.700 0.140 0.000 2.550 250 N HA 0.012 4.753 4.740 0.002 0.000 0.186 250 N C 1.228 176.682 175.510 -0.094 0.000 1.110 250 N CA 0.992 53.976 53.050 -0.109 0.000 0.912 250 N CB 0.369 38.803 38.487 -0.088 0.000 0.968 250 N HN 0.304 nan 8.380 nan 0.000 0.448 251 A N -1.104 121.698 122.820 -0.030 0.000 2.469 251 A HA 0.277 4.598 4.320 0.002 0.000 0.245 251 A C 1.412 178.991 177.584 -0.009 0.000 1.221 251 A CA -0.133 51.886 52.037 -0.030 0.000 0.946 251 A CB 0.436 19.419 19.000 -0.028 0.000 1.049 251 A HN 0.081 nan 8.150 nan 0.000 0.529 252 E N -0.062 120.149 120.200 0.017 0.000 2.421 252 E HA 0.116 4.467 4.350 0.002 0.000 0.209 252 E C 1.098 177.728 176.600 0.050 0.000 0.871 252 E CA 0.445 56.865 56.400 0.033 0.000 1.064 252 E CB 0.326 30.050 29.700 0.041 0.000 1.075 252 E HN 0.440 nan 8.360 nan 0.000 0.513 253 G N 1.883 110.731 108.800 0.081 0.000 2.544 253 G HA2 0.039 4.000 3.960 0.002 0.000 0.242 253 G HA3 0.039 4.000 3.960 0.002 0.000 0.242 253 G C -0.144 174.775 174.900 0.031 0.000 1.247 253 G CA -0.330 44.832 45.100 0.104 0.000 0.840 253 G HN -0.129 nan 8.290 nan 0.000 0.578 254 D N 1.022 121.443 120.400 0.035 0.000 2.417 254 D HA 0.124 4.765 4.640 0.002 0.000 0.250 254 D C 0.299 176.590 176.300 -0.015 0.000 1.166 254 D CA 0.479 54.483 54.000 0.007 0.000 0.881 254 D CB 1.150 41.956 40.800 0.011 0.000 1.164 254 D HN 0.278 nan 8.370 nan 0.000 0.467 255 E N 2.046 122.229 120.200 -0.028 0.000 2.265 255 E HA 0.079 4.429 4.350 0.002 0.000 0.272 255 E C 1.010 177.587 176.600 -0.037 0.000 1.067 255 E CA 0.014 56.388 56.400 -0.044 0.000 0.900 255 E CB 0.379 30.052 29.700 -0.044 0.000 1.017 255 E HN 0.422 nan 8.360 nan 0.000 0.431 256 N N 1.534 120.207 118.700 -0.045 0.000 2.228 256 N HA -0.030 4.711 4.740 0.002 0.000 0.299 256 N C -0.121 175.358 175.510 -0.051 0.000 0.829 256 N CA 0.357 53.383 53.050 -0.040 0.000 0.772 256 N CB -0.172 38.299 38.487 -0.028 0.000 2.041 256 N HN 0.451 nan 8.380 nan 0.000 1.019 257 C N 1.173 120.435 119.300 -0.063 0.000 2.822 257 C HA 0.847 5.308 4.460 0.002 0.000 0.341 257 C C 0.545 175.480 174.990 -0.093 0.000 1.301 257 C CA -1.510 57.461 59.018 -0.079 0.000 1.706 257 C CB 0.969 28.662 27.740 -0.077 0.000 2.178 257 C HN 0.354 nan 8.230 nan 0.000 0.481 258 I N 1.084 121.584 120.570 -0.116 0.000 2.471 258 I HA 0.554 4.725 4.170 0.002 0.000 0.286 258 I C -0.717 175.401 176.117 0.003 0.000 1.079 258 I CA -0.033 61.211 61.300 -0.094 0.000 1.398 258 I CB -0.665 37.180 38.000 -0.258 0.000 1.403 258 I HN 0.677 nan 8.210 nan 0.000 0.530 259 L N 6.592 127.834 121.223 0.033 0.000 2.408 259 L HA 0.681 5.022 4.340 0.002 0.000 0.268 259 L C -0.613 176.333 176.870 0.126 0.000 0.986 259 L CA -0.924 53.934 54.840 0.030 0.000 0.820 259 L CB 2.235 44.071 42.059 -0.372 0.000 1.303 259 L HN 0.336 nan 8.230 nan 0.000 0.411 260 V N 1.511 121.574 119.914 0.248 0.000 2.487 260 V HA 0.303 4.424 4.120 0.002 0.000 0.298 260 V C -0.653 175.586 176.094 0.241 0.000 1.028 260 V CA -0.567 61.864 62.300 0.218 0.000 0.860 260 V CB 2.050 33.975 31.823 0.169 0.000 0.991 260 V HN 0.930 nan 8.190 nan 0.000 0.427 261 C N 4.744 124.157 119.300 0.188 0.000 2.258 261 C HA 0.638 5.099 4.460 0.002 0.000 0.321 261 C C 0.595 175.668 174.990 0.138 0.000 1.168 261 C CA -0.217 58.908 59.018 0.179 0.000 1.531 261 C CB -0.225 27.607 27.740 0.153 0.000 2.095 261 C HN 0.968 nan 8.230 nan 0.000 0.449 262 T N 5.420 120.054 114.554 0.134 0.000 2.853 262 T HA 0.392 4.743 4.350 0.002 0.000 0.317 262 T C -0.487 174.205 174.700 -0.014 0.000 1.059 262 T CA -0.192 61.993 62.100 0.142 0.000 0.954 262 T CB -0.258 68.788 68.868 0.297 0.000 0.994 262 T HN 0.804 nan 8.240 nan 0.000 0.479 263 D N 4.131 124.502 120.400 -0.047 0.000 2.181 263 D HA 0.528 5.169 4.640 0.002 0.000 0.248 263 D C 0.042 176.267 176.300 -0.126 0.000 1.020 263 D CA -0.062 53.824 54.000 -0.190 0.000 0.891 263 D CB 1.661 42.439 40.800 -0.037 0.000 1.187 263 D HN 0.859 nan 8.370 nan 0.000 0.443 264 H N -1.648 117.513 119.070 0.151 0.000 3.110 264 H HA 0.616 5.173 4.556 0.002 0.000 0.277 264 H C -1.051 174.369 175.328 0.154 0.000 1.571 264 H CA -0.993 55.130 56.048 0.126 0.000 1.206 264 H CB 1.361 31.183 29.762 0.099 0.000 1.852 264 H HN 0.286 nan 8.280 nan 0.000 0.629 265 E N -0.961 119.442 120.200 0.338 0.000 2.392 265 E HA 0.429 4.780 4.350 0.002 0.000 0.269 265 E C -0.743 175.957 176.600 0.167 0.000 0.924 265 E CA -0.562 55.988 56.400 0.251 0.000 0.784 265 E CB 1.402 31.221 29.700 0.198 0.000 1.292 265 E HN 0.775 nan 8.360 nan 0.000 0.447 266 E N -0.127 120.160 120.200 0.146 0.000 4.273 266 E HA -0.190 4.161 4.350 0.002 0.000 0.390 266 E C 0.814 177.368 176.600 -0.075 0.000 0.590 266 E CA 0.906 57.354 56.400 0.080 0.000 1.435 266 E CB -1.313 28.447 29.700 0.100 0.000 1.844 266 E HN 0.321 nan 8.360 nan 0.000 0.369 267 V N -0.095 119.716 119.914 -0.171 0.000 2.332 267 V HA -0.216 3.905 4.120 0.002 0.000 0.248 267 V C 2.155 178.039 176.094 -0.350 0.000 1.055 267 V CA 2.332 64.451 62.300 -0.300 0.000 1.038 267 V CB -0.503 31.071 31.823 -0.416 0.000 0.651 267 V HN 0.488 nan 8.190 nan 0.000 0.450 268 G N -1.810 106.725 108.800 -0.442 0.000 2.990 268 G HA2 0.017 3.978 3.960 0.002 0.000 0.206 268 G HA3 0.017 3.978 3.960 0.002 0.000 0.206 268 G C 1.335 176.030 174.900 -0.342 0.000 1.169 268 G CA 1.061 45.944 45.100 -0.361 0.000 0.819 268 G HN 0.490 nan 8.290 nan 0.000 0.517 269 S N -2.531 113.013 115.700 -0.259 0.000 3.792 269 S HA 0.078 4.549 4.470 0.002 0.000 0.229 269 S C 1.231 175.759 174.600 -0.120 0.000 1.118 269 S CA 1.047 59.124 58.200 -0.204 0.000 0.877 269 S CB 0.222 63.320 63.200 -0.170 0.000 1.077 269 S HN 0.317 nan 8.310 nan 0.000 0.546 270 C N -0.590 118.647 119.300 -0.105 0.000 4.914 270 C HA 0.521 4.982 4.460 0.002 0.000 0.505 270 C C 1.262 176.140 174.990 -0.186 0.000 1.350 270 C CA 0.991 59.919 59.018 -0.149 0.000 2.421 270 C CB -0.210 27.440 27.740 -0.150 0.000 3.334 270 C HN 0.709 nan 8.230 nan 0.000 0.512 271 S N -0.612 115.021 115.700 -0.112 0.000 1.352 271 S HA -0.248 4.223 4.470 0.002 0.000 0.248 271 S C 0.647 175.232 174.600 -0.024 0.000 0.649 271 S CA 1.645 59.784 58.200 -0.101 0.000 1.126 271 S CB -1.486 61.637 63.200 -0.128 0.000 1.240 271 S HN 0.862 nan 8.310 nan 0.000 0.498 272 H N -0.109 118.942 119.070 -0.031 0.000 1.452 272 H HA -0.353 4.204 4.556 0.001 0.000 0.090 272 H C 1.131 176.433 175.328 -0.043 0.000 0.998 272 H CA 1.856 57.891 56.048 -0.022 0.000 1.901 272 H CB -0.736 29.023 29.762 -0.005 0.000 2.257 272 H HN 0.744 nan 8.280 nan 0.000 0.961 273 C N 1.400 120.781 119.300 0.135 0.000 2.520 273 C HA 0.379 4.840 4.460 0.002 0.000 0.369 273 C C 1.532 176.508 174.990 -0.023 0.000 1.244 273 C CA 1.091 60.118 59.018 0.015 0.000 1.677 273 C CB -1.260 26.474 27.740 -0.011 0.000 2.324 273 C HN 0.819 nan 8.230 nan 0.000 0.557 274 G N 4.116 112.854 108.800 -0.104 0.000 2.697 274 G HA2 -0.121 3.840 3.960 0.002 0.000 0.200 274 G HA3 -0.121 3.840 3.960 0.002 0.000 0.200 274 G C 0.867 175.602 174.900 -0.274 0.000 1.106 274 G CA 0.156 45.175 45.100 -0.135 0.000 0.748 274 G HN 1.361 nan 8.290 nan 0.000 0.503 275 A N -0.365 122.289 122.820 -0.277 0.000 2.288 275 A HA 0.574 4.895 4.320 0.002 0.000 0.216 275 A C 0.632 178.147 177.584 -0.115 0.000 1.199 275 A CA 1.655 53.363 52.037 -0.549 0.000 0.891 275 A CB 0.278 18.915 19.000 -0.606 0.000 0.923 275 A HN 0.586 nan 8.150 nan 0.000 0.500 276 D N -0.591 119.792 120.400 -0.029 0.000 2.517 276 D HA 0.444 5.085 4.640 0.002 0.000 0.263 276 D C 0.013 176.384 176.300 0.118 0.000 1.233 276 D CA 0.841 54.932 54.000 0.151 0.000 0.849 276 D CB 0.008 40.830 40.800 0.036 0.000 1.261 276 D HN 0.781 nan 8.370 nan 0.000 0.516 277 G N 3.005 111.901 108.800 0.160 0.000 2.850 277 G HA2 -0.090 3.871 3.960 0.002 0.000 0.686 277 G HA3 -0.090 3.871 3.960 0.002 0.000 0.686 277 G C -2.831 172.035 174.900 -0.057 0.000 1.164 277 G CA -0.883 44.274 45.100 0.094 0.000 0.826 277 G HN 0.352 nan 8.290 nan 0.000 0.586 278 P HA 0.540 nan 4.420 nan 0.000 0.297 278 P C 0.387 177.648 177.300 -0.064 0.000 1.342 278 P CA -0.788 62.309 63.100 -0.006 0.000 0.801 278 P CB 0.585 32.277 31.700 -0.013 0.000 0.920 279 F N 1.316 121.293 119.950 0.044 0.000 2.558 279 F HA 0.028 4.556 4.527 0.001 0.000 0.298 279 F C 1.099 176.934 175.800 0.057 0.000 1.119 279 F CA 0.365 58.401 58.000 0.061 0.000 1.451 279 F CB -0.335 38.713 39.000 0.081 0.000 1.091 279 F HN 0.146 nan 8.300 nan 0.000 0.563 280 L N 0.409 121.743 121.223 0.186 0.000 2.483 280 L HA 0.006 4.347 4.340 0.002 0.000 0.276 280 L C 1.293 178.129 176.870 -0.056 0.000 1.213 280 L CA 0.408 55.243 54.840 -0.007 0.000 0.843 280 L CB -0.026 41.952 42.059 -0.135 0.000 1.107 280 L HN 0.240 nan 8.230 nan 0.000 0.487 281 E N -0.538 119.591 120.200 -0.118 0.000 4.976 281 E HA -0.393 3.958 4.350 0.002 0.000 0.222 281 E C 1.473 178.059 176.600 -0.023 0.000 0.944 281 E CA 1.873 58.228 56.400 -0.076 0.000 1.778 281 E CB -0.672 28.980 29.700 -0.080 0.000 1.790 281 E HN 0.843 nan 8.360 nan 0.000 0.404 282 Q N 0.159 119.958 119.800 -0.001 0.000 2.172 282 Q HA -0.053 4.288 4.340 0.002 0.000 0.200 282 Q C 2.144 178.171 176.000 0.046 0.000 0.964 282 Q CA 1.793 57.608 55.803 0.019 0.000 0.855 282 Q CB 0.296 29.044 28.738 0.017 0.000 0.918 282 Q HN 0.268 nan 8.270 nan 0.000 0.444 283 V N -0.241 119.701 119.914 0.047 0.000 2.627 283 V HA 0.002 4.123 4.120 0.002 0.000 0.239 283 V C 0.694 176.800 176.094 0.020 0.000 1.077 283 V CA 0.389 62.676 62.300 -0.023 0.000 1.103 283 V CB 0.237 31.984 31.823 -0.127 0.000 0.802 283 V HN 0.250 nan 8.190 nan 0.000 0.482 284 L N 2.126 123.399 121.223 0.083 0.000 2.352 284 L HA 0.410 4.751 4.340 0.002 0.000 0.272 284 L C 0.816 177.719 176.870 0.055 0.000 1.109 284 L CA 0.680 55.613 54.840 0.155 0.000 0.952 284 L CB 0.119 42.315 42.059 0.228 0.000 1.314 284 L HN 0.213 nan 8.230 nan 0.000 0.427 285 R N 1.941 122.488 120.500 0.079 0.000 2.508 285 R HA 0.255 4.596 4.340 0.002 0.000 0.300 285 R C -0.409 175.915 176.300 0.040 0.000 0.970 285 R CA -0.237 55.880 56.100 0.028 0.000 1.102 285 R CB 0.514 30.819 30.300 0.008 0.000 1.246 285 R HN 0.383 nan 8.270 nan 0.000 0.539 286 R N 0.123 120.675 120.500 0.087 0.000 2.534 286 R HA 0.409 4.750 4.340 0.002 0.000 0.301 286 R C -0.792 175.555 176.300 0.078 0.000 0.961 286 R CA -0.711 55.438 56.100 0.082 0.000 0.871 286 R CB 1.355 31.724 30.300 0.116 0.000 1.170 286 R HN 0.022 nan 8.270 nan 0.000 0.446 287 L N 4.149 125.401 121.223 0.049 0.000 3.181 287 L HA -0.241 4.100 4.340 0.002 0.000 0.603 287 L C -0.713 176.185 176.870 0.046 0.000 1.006 287 L CA 0.157 55.023 54.840 0.043 0.000 1.280 287 L CB -0.594 41.492 42.059 0.045 0.000 1.439 287 L HN 0.693 nan 8.230 nan 0.000 0.722 288 L N 2.511 123.751 121.223 0.029 0.000 0.735 288 L HA -0.124 4.217 4.340 0.002 0.000 0.364 288 L C -1.113 175.768 176.870 0.017 0.000 1.004 288 L CA 0.418 55.273 54.840 0.024 0.000 1.222 288 L CB -0.133 41.947 42.059 0.035 0.000 0.325 288 L HN 0.480 nan 8.230 nan 0.000 0.197 289 P HA -0.095 nan 4.420 nan 0.000 0.200 289 P C 0.383 177.655 177.300 -0.046 0.000 1.007 289 P CA 1.404 64.489 63.100 -0.026 0.000 0.916 289 P CB 0.310 31.994 31.700 -0.026 0.000 0.696 290 E N -1.861 118.314 120.200 -0.040 0.000 3.067 290 E HA 0.222 4.573 4.350 0.002 0.000 0.188 290 E C 1.256 177.862 176.600 0.010 0.000 0.964 290 E CA 0.057 56.425 56.400 -0.054 0.000 1.286 290 E CB 0.410 30.041 29.700 -0.115 0.000 1.051 290 E HN 0.280 nan 8.360 nan 0.000 0.465 291 G N 0.793 109.609 108.800 0.027 0.000 2.508 291 G HA2 -0.090 3.871 3.960 0.002 0.000 0.212 291 G HA3 -0.090 3.871 3.960 0.002 0.000 0.212 291 G C 0.971 175.908 174.900 0.062 0.000 1.206 291 G CA 0.482 45.605 45.100 0.038 0.000 0.822 291 G HN 0.021 nan 8.290 nan 0.000 0.550 292 D N -0.169 120.272 120.400 0.069 0.000 2.527 292 D HA 0.338 4.979 4.640 0.002 0.000 0.224 292 D C 2.099 178.467 176.300 0.113 0.000 1.217 292 D CA 0.388 54.437 54.000 0.082 0.000 0.819 292 D CB 0.988 41.822 40.800 0.057 0.000 1.061 292 D HN 0.245 nan 8.370 nan 0.000 0.515 293 A N 0.517 123.417 122.820 0.133 0.000 1.873 293 A HA -0.033 4.288 4.320 0.002 0.000 0.215 293 A C 1.072 178.857 177.584 0.335 0.000 1.186 293 A CA 0.839 52.987 52.037 0.187 0.000 0.616 293 A CB -0.204 18.882 19.000 0.145 0.000 0.823 293 A HN 0.043 nan 8.150 nan 0.000 0.442 294 F N -0.712 119.279 119.950 0.069 0.000 2.139 294 F HA 0.413 4.941 4.527 0.001 0.000 0.273 294 F C 2.057 177.891 175.800 0.056 0.000 1.058 294 F CA -0.434 57.607 58.000 0.069 0.000 1.149 294 F CB 0.080 39.111 39.000 0.051 0.000 1.739 294 F HN 0.350 nan 8.300 nan 0.000 0.536 295 S N -0.073 115.699 115.700 0.120 0.000 4.024 295 S HA -0.396 4.075 4.470 0.002 0.000 0.420 295 S C 1.866 176.472 174.600 0.009 0.000 1.771 295 S CA 1.957 60.181 58.200 0.040 0.000 4.062 295 S CB -1.041 62.206 63.200 0.078 0.000 0.800 295 S HN 0.645 nan 8.310 nan 0.000 0.459 296 R N 1.511 122.037 120.500 0.044 0.000 2.081 296 R HA 0.022 4.363 4.340 0.002 0.000 0.235 296 R C 2.610 178.923 176.300 0.021 0.000 1.131 296 R CA 1.571 57.688 56.100 0.030 0.000 0.960 296 R CB -0.450 29.875 30.300 0.042 0.000 0.856 296 R HN 0.595 nan 8.270 nan 0.000 0.436 297 A N 1.447 124.294 122.820 0.046 0.000 1.898 297 A HA -0.068 4.253 4.320 0.002 0.000 0.214 297 A C 2.184 179.787 177.584 0.033 0.000 1.183 297 A CA 1.045 53.118 52.037 0.061 0.000 0.622 297 A CB -0.448 18.647 19.000 0.159 0.000 0.824 297 A HN 0.408 nan 8.150 nan 0.000 0.444 298 I N -3.478 117.043 120.570 -0.082 0.000 2.546 298 I HA -0.144 4.027 4.170 0.002 0.000 0.255 298 I C 1.861 177.912 176.117 -0.109 0.000 1.163 298 I CA 1.256 62.448 61.300 -0.180 0.000 1.457 298 I CB -0.385 37.307 38.000 -0.513 0.000 1.092 298 I HN 0.095 nan 8.210 nan 0.000 0.434 299 Q N 0.928 120.681 119.800 -0.078 0.000 2.389 299 Q HA 0.048 4.389 4.340 0.002 0.000 0.204 299 Q C 1.898 177.871 176.000 -0.044 0.000 0.944 299 Q CA 0.630 56.399 55.803 -0.057 0.000 0.908 299 Q CB -0.129 28.584 28.738 -0.041 0.000 1.002 299 Q HN 0.472 nan 8.270 nan 0.000 0.493 300 R N 0.273 120.756 120.500 -0.028 0.000 2.317 300 R HA 0.200 4.541 4.340 0.002 0.000 0.208 300 R C 0.059 176.354 176.300 -0.009 0.000 0.914 300 R CA 0.059 56.145 56.100 -0.023 0.000 1.060 300 R CB 0.442 30.732 30.300 -0.016 0.000 1.015 300 R HN 0.031 nan 8.270 nan 0.000 0.498 301 S N -0.121 115.584 115.700 0.008 0.000 2.730 301 S HA 0.530 5.001 4.470 0.002 0.000 0.284 301 S C -0.470 174.155 174.600 0.041 0.000 1.153 301 S CA -0.527 57.711 58.200 0.063 0.000 0.995 301 S CB 1.900 65.167 63.200 0.112 0.000 1.058 301 S HN 0.197 nan 8.310 nan 0.000 0.552 302 L N 2.083 123.379 121.223 0.122 0.000 2.611 302 L HA 0.471 4.812 4.340 0.002 0.000 0.263 302 L C -1.653 175.332 176.870 0.190 0.000 0.969 302 L CA -0.570 54.350 54.840 0.133 0.000 0.894 302 L CB 1.306 43.490 42.059 0.208 0.000 1.229 302 L HN 0.533 nan 8.230 nan 0.000 0.416 303 L N 5.710 126.955 121.223 0.037 0.000 2.350 303 L HA 0.728 5.069 4.340 0.002 0.000 0.275 303 L C -1.042 175.736 176.870 -0.152 0.000 1.099 303 L CA 0.058 54.887 54.840 -0.019 0.000 0.808 303 L CB 1.711 43.722 42.059 -0.080 0.000 1.149 303 L HN 0.326 nan 8.230 nan 0.000 0.442 304 V N 3.416 123.198 119.914 -0.220 0.000 2.656 304 V HA 0.611 4.732 4.120 0.002 0.000 0.307 304 V C -0.454 175.484 176.094 -0.259 0.000 1.051 304 V CA -0.553 61.507 62.300 -0.400 0.000 0.893 304 V CB 2.003 33.365 31.823 -0.769 0.000 0.999 304 V HN 0.919 nan 8.190 nan 0.000 0.426 305 S N 2.640 118.188 115.700 -0.253 0.000 2.451 305 S HA 0.808 5.279 4.470 0.002 0.000 0.301 305 S C -0.099 174.402 174.600 -0.165 0.000 1.116 305 S CA -0.471 57.630 58.200 -0.165 0.000 1.093 305 S CB 1.794 64.910 63.200 -0.139 0.000 1.017 305 S HN 1.200 nan 8.310 nan 0.000 0.482 306 A N 2.578 125.342 122.820 -0.092 0.000 2.690 306 A HA 0.543 4.864 4.320 0.002 0.000 0.342 306 A C -0.062 177.444 177.584 -0.130 0.000 1.410 306 A CA -0.570 51.468 52.037 0.003 0.000 0.958 306 A CB -0.256 18.836 19.000 0.153 0.000 1.153 306 A HN 0.851 nan 8.150 nan 0.000 0.497 307 D N 1.036 121.311 120.400 -0.209 0.000 2.481 307 D HA 0.381 5.022 4.640 0.002 0.000 0.283 307 D C -0.420 175.617 176.300 -0.438 0.000 1.192 307 D CA -0.178 53.626 54.000 -0.326 0.000 1.100 307 D CB 0.606 41.261 40.800 -0.241 0.000 1.166 307 D HN 0.368 nan 8.370 nan 0.000 0.584 308 N N -0.578 117.928 118.700 -0.324 0.000 2.549 308 N HA 0.589 5.330 4.740 0.002 0.000 0.281 308 N C -1.357 173.963 175.510 -0.317 0.000 1.084 308 N CA -0.485 52.403 53.050 -0.269 0.000 0.862 308 N CB 1.906 40.250 38.487 -0.238 0.000 1.333 308 N HN 0.419 nan 8.380 nan 0.000 0.523 309 A N 1.312 123.989 122.820 -0.238 0.000 2.304 309 A HA 0.314 4.635 4.320 0.002 0.000 0.271 309 A C 0.547 177.927 177.584 -0.339 0.000 1.091 309 A CA -0.137 51.735 52.037 -0.275 0.000 0.812 309 A CB 0.397 19.324 19.000 -0.122 0.000 1.056 309 A HN 0.734 nan 8.150 nan 0.000 0.489 310 H N 1.276 120.242 119.070 -0.174 0.000 2.273 310 H HA 0.286 4.843 4.556 0.002 0.000 0.311 310 H C 1.367 176.656 175.328 -0.065 0.000 1.057 310 H CA 1.260 57.088 56.048 -0.366 0.000 1.360 310 H CB -0.439 28.907 29.762 -0.693 0.000 1.414 310 H HN 1.323 nan 8.280 nan 0.000 0.516 311 G N 0.671 109.593 108.800 0.204 0.000 2.767 311 G HA2 -0.187 3.774 3.960 0.002 0.000 0.686 311 G HA3 -0.187 3.774 3.960 0.002 0.000 0.686 311 G C -0.004 175.241 174.900 0.575 0.000 1.213 311 G CA -0.130 45.088 45.100 0.196 0.000 0.803 311 G HN 0.542 nan 8.290 nan 0.000 0.603 312 V N 0.558 120.807 119.914 0.557 0.000 2.583 312 V HA 0.220 4.341 4.120 0.002 0.000 0.302 312 V C 1.104 177.505 176.094 0.512 0.000 1.033 312 V CA 0.032 62.720 62.300 0.647 0.000 1.194 312 V CB 0.691 32.791 31.823 0.461 0.000 0.879 312 V HN 1.000 nan 8.190 nan 0.000 0.482 313 H N 8.864 128.185 119.070 0.417 0.000 2.690 313 H HA 0.278 4.836 4.556 0.003 0.000 0.314 313 H C -1.535 173.860 175.328 0.113 0.000 1.069 313 H CA -1.841 54.321 56.048 0.189 0.000 1.436 313 H CB 2.162 31.893 29.762 -0.052 0.000 1.462 313 H HN 0.536 nan 8.280 nan 0.000 0.511 314 P HA -0.116 nan 4.420 nan 0.000 0.222 314 P C 0.538 177.902 177.300 0.106 0.000 1.147 314 P CA 1.074 64.250 63.100 0.126 0.000 0.790 314 P CB 0.720 32.451 31.700 0.052 0.000 0.780 315 N N -1.321 117.486 118.700 0.178 0.000 2.482 315 N HA -0.010 4.731 4.740 0.002 0.000 0.179 315 N C 0.159 175.422 175.510 -0.413 0.000 1.039 315 N CA 0.520 53.442 53.050 -0.213 0.000 0.884 315 N CB -0.003 38.207 38.487 -0.462 0.000 1.113 315 N HN 0.244 nan 8.380 nan 0.000 0.440 316 Y N 1.082 121.310 120.300 -0.120 0.000 2.849 316 Y HA 0.448 4.998 4.550 0.000 0.000 0.356 316 Y C 1.186 177.090 175.900 0.006 0.000 1.236 316 Y CA -0.685 57.326 58.100 -0.149 0.000 1.508 316 Y CB 0.292 38.538 38.460 -0.356 0.000 1.619 316 Y HN 0.024 nan 8.280 nan 0.000 0.513 317 A N 0.333 123.228 122.820 0.126 0.000 2.066 317 A HA -0.133 4.188 4.320 0.002 0.000 0.218 317 A C 1.539 179.197 177.584 0.124 0.000 1.157 317 A CA 1.375 53.497 52.037 0.140 0.000 0.670 317 A CB -0.216 18.837 19.000 0.088 0.000 0.804 317 A HN 0.625 nan 8.150 nan 0.000 0.453 318 D N -1.463 118.993 120.400 0.092 0.000 2.690 318 D HA 0.058 4.699 4.640 0.002 0.000 0.236 318 D C 0.664 176.998 176.300 0.056 0.000 1.218 318 D CA -0.163 53.880 54.000 0.070 0.000 0.829 318 D CB -0.011 40.817 40.800 0.047 0.000 1.009 318 D HN 0.198 nan 8.370 nan 0.000 0.482 319 R N -0.351 120.177 120.500 0.046 0.000 2.476 319 R HA 0.223 4.564 4.340 0.002 0.000 0.276 319 R C -0.005 176.203 176.300 -0.153 0.000 0.941 319 R CA -0.073 55.988 56.100 -0.065 0.000 1.088 319 R CB 0.429 30.663 30.300 -0.111 0.000 1.216 319 R HN 0.387 nan 8.270 nan 0.000 0.533 320 H N -0.202 118.967 119.070 0.165 0.000 2.906 320 H HA 0.328 4.885 4.556 0.003 0.000 0.337 320 H C -0.803 174.610 175.328 0.141 0.000 1.257 320 H CA -0.973 55.186 56.048 0.185 0.000 1.192 320 H CB 1.923 31.825 29.762 0.234 0.000 1.912 320 H HN -0.037 nan 8.280 nan 0.000 0.573 321 D N 0.150 120.737 120.400 0.312 0.000 2.927 321 D HA 0.381 5.022 4.640 0.002 0.000 0.219 321 D C 0.491 176.818 176.300 0.044 0.000 1.248 321 D CA -0.044 54.036 54.000 0.134 0.000 0.861 321 D CB 1.873 42.733 40.800 0.099 0.000 1.677 321 D HN 0.841 nan 8.370 nan 0.000 0.511 322 A N 3.546 126.348 122.820 -0.030 0.000 4.404 322 A HA -0.396 3.925 4.320 0.002 0.000 0.367 322 A C 0.368 177.921 177.584 -0.052 0.000 1.591 322 A CA 2.216 54.205 52.037 -0.080 0.000 0.807 322 A CB -2.643 16.294 19.000 -0.104 0.000 1.524 322 A HN 1.010 nan 8.150 nan 0.000 0.540 323 N N 2.416 121.098 118.700 -0.030 0.000 2.431 323 N HA 0.472 5.213 4.740 0.002 0.000 0.265 323 N C -0.078 175.565 175.510 0.222 0.000 1.184 323 N CA 0.920 54.029 53.050 0.099 0.000 0.943 323 N CB 0.148 38.636 38.487 0.002 0.000 1.080 323 N HN 1.078 nan 8.380 nan 0.000 0.477 324 H N -0.584 118.482 119.070 -0.007 0.000 4.265 324 H HA 0.815 5.372 4.556 0.002 0.000 0.401 324 H C -0.239 175.044 175.328 -0.075 0.000 1.309 324 H CA -1.488 54.501 56.048 -0.098 0.000 0.947 324 H CB 0.780 30.521 29.762 -0.035 0.000 0.953 324 H HN 0.582 nan 8.280 nan 0.000 0.744 325 G N 1.488 110.062 108.800 -0.378 0.000 3.265 325 G HA2 0.147 4.108 3.960 0.002 0.000 0.236 325 G HA3 0.147 4.108 3.960 0.002 0.000 0.236 325 G C -3.352 171.441 174.900 -0.179 0.000 3.888 325 G CA -0.559 44.348 45.100 -0.321 0.000 0.423 325 G HN 0.433 nan 8.290 nan 0.000 0.303 326 P HA 0.428 nan 4.420 nan 0.000 0.270 326 P C 0.795 178.095 177.300 0.000 0.000 1.223 326 P CA 0.119 63.204 63.100 -0.025 0.000 0.785 326 P CB 1.018 32.713 31.700 -0.008 0.000 0.923 327 A N 1.848 124.701 122.820 0.055 0.000 2.429 327 A HA 0.237 4.558 4.320 0.002 0.000 0.242 327 A C 0.533 178.161 177.584 0.072 0.000 1.088 327 A CA 0.029 52.111 52.037 0.074 0.000 0.784 327 A CB -1.050 18.006 19.000 0.094 0.000 1.038 327 A HN 0.570 nan 8.150 nan 0.000 0.501 328 L N -0.426 120.865 121.223 0.114 0.000 3.754 328 L HA -0.166 4.174 4.340 0.002 0.000 0.410 328 L C -0.316 176.613 176.870 0.098 0.000 1.230 328 L CA 0.887 55.820 54.840 0.154 0.000 0.901 328 L CB -2.262 39.875 42.059 0.131 0.000 1.982 328 L HN 0.823 nan 8.230 nan 0.000 0.822 329 N N -1.015 117.739 118.700 0.089 0.000 2.647 329 N HA 0.721 5.462 4.740 0.002 0.000 0.266 329 N C 0.392 175.890 175.510 -0.020 0.000 1.373 329 N CA 0.010 53.021 53.050 -0.065 0.000 0.807 329 N CB 1.441 39.862 38.487 -0.109 0.000 1.513 329 N HN 0.103 nan 8.380 nan 0.000 0.505 330 G N -0.973 107.683 108.800 -0.239 0.000 2.684 330 G HA2 0.355 4.316 3.960 0.002 0.000 0.255 330 G HA3 0.355 4.316 3.960 0.002 0.000 0.255 330 G C 0.346 175.247 174.900 0.001 0.000 1.219 330 G CA -0.309 44.732 45.100 -0.098 0.000 0.901 330 G HN 0.464 nan 8.290 nan 0.000 0.548 331 G N 0.416 109.253 108.800 0.061 0.000 2.298 331 G HA2 0.432 4.393 3.960 0.002 0.000 0.263 331 G HA3 0.432 4.393 3.960 0.002 0.000 0.263 331 G C -2.449 172.504 174.900 0.090 0.000 1.229 331 G CA -0.484 44.678 45.100 0.103 0.000 0.976 331 G HN 0.413 nan 8.290 nan 0.000 0.459 332 P HA 0.157 nan 4.420 nan 0.000 0.276 332 P C 0.042 177.384 177.300 0.071 0.000 1.235 332 P CA -0.486 62.639 63.100 0.042 0.000 0.772 332 P CB 1.371 33.075 31.700 0.006 0.000 0.871 333 V N 5.726 125.699 119.914 0.099 0.000 2.381 333 V HA 0.062 4.183 4.120 0.002 0.000 0.257 333 V C 0.726 176.878 176.094 0.097 0.000 1.057 333 V CA 0.030 62.396 62.300 0.109 0.000 1.013 333 V CB -0.930 30.977 31.823 0.140 0.000 1.069 333 V HN 0.389 nan 8.190 nan 0.000 0.484 334 I N 5.531 126.144 120.570 0.071 0.000 2.379 334 I HA 0.277 4.448 4.170 0.002 0.000 0.290 334 I C 0.453 176.635 176.117 0.109 0.000 1.063 334 I CA 0.180 61.531 61.300 0.086 0.000 1.351 334 I CB 0.218 38.279 38.000 0.101 0.000 1.410 334 I HN 0.474 nan 8.210 nan 0.000 0.505 335 K N 7.949 128.381 120.400 0.053 0.000 2.559 335 K HA 0.660 4.981 4.320 0.002 0.000 0.249 335 K C -1.062 175.461 176.600 -0.128 0.000 0.958 335 K CA -0.309 55.999 56.287 0.035 0.000 0.901 335 K CB 1.647 34.227 32.500 0.133 0.000 1.124 335 K HN 0.514 nan 8.250 nan 0.000 0.437 336 I N 2.356 122.766 120.570 -0.267 0.000 2.647 336 I HA 0.251 4.422 4.170 0.002 0.000 0.295 336 I C 0.463 176.411 176.117 -0.281 0.000 1.078 336 I CA -0.598 60.448 61.300 -0.422 0.000 1.048 336 I CB 1.950 39.403 38.000 -0.912 0.000 1.239 336 I HN 0.689 nan 8.210 nan 0.000 0.421 337 N N 2.291 120.885 118.700 -0.176 0.000 2.075 337 N HA -0.036 4.705 4.740 0.002 0.000 0.226 337 N C 0.991 176.449 175.510 -0.087 0.000 1.343 337 N CA 0.146 53.134 53.050 -0.103 0.000 0.881 337 N CB 0.445 38.906 38.487 -0.044 0.000 1.100 337 N HN 0.593 nan 8.380 nan 0.000 0.495 338 S N 2.153 117.796 115.700 -0.095 0.000 2.436 338 S HA -0.070 4.401 4.470 0.002 0.000 0.208 338 S C 1.208 175.771 174.600 -0.061 0.000 1.063 338 S CA 0.932 59.095 58.200 -0.062 0.000 1.120 338 S CB -0.489 62.681 63.200 -0.049 0.000 1.053 338 S HN 0.238 nan 8.310 nan 0.000 0.407 339 N N 0.268 118.924 118.700 -0.074 0.000 2.291 339 N HA 0.337 5.077 4.740 0.002 0.000 0.244 339 N C 0.639 176.113 175.510 -0.061 0.000 1.216 339 N CA 0.001 53.019 53.050 -0.054 0.000 0.879 339 N CB 0.765 39.230 38.487 -0.037 0.000 1.167 339 N HN 0.611 nan 8.380 nan 0.000 0.515 340 Q N -0.545 119.190 119.800 -0.108 0.000 2.527 340 Q HA 0.282 4.623 4.340 0.002 0.000 0.252 340 Q C -0.433 175.522 176.000 -0.075 0.000 0.827 340 Q CA -0.335 55.415 55.803 -0.089 0.000 0.979 340 Q CB 1.059 29.685 28.738 -0.187 0.000 1.248 340 Q HN -0.009 nan 8.270 nan 0.000 0.578 341 R N 1.552 121.940 120.500 -0.187 0.000 2.728 341 R HA -0.176 4.165 4.340 0.002 0.000 0.283 341 R C -1.504 174.819 176.300 0.039 0.000 0.956 341 R CA 0.462 56.497 56.100 -0.109 0.000 0.785 341 R CB -1.522 28.754 30.300 -0.041 0.000 2.035 341 R HN 0.369 nan 8.270 nan 0.000 0.510 342 Y N 0.673 120.943 120.300 -0.050 0.000 2.262 342 Y HA 0.350 4.901 4.550 0.001 0.000 0.368 342 Y C 1.797 177.668 175.900 -0.049 0.000 1.352 342 Y CA -0.664 57.403 58.100 -0.055 0.000 1.760 342 Y CB 0.233 38.652 38.460 -0.067 0.000 1.627 342 Y HN 0.562 nan 8.280 nan 0.000 0.606 343 A N -0.110 122.789 122.820 0.132 0.000 3.656 343 A HA 0.250 4.571 4.320 0.002 0.000 0.151 343 A C 0.203 177.813 177.584 0.043 0.000 1.657 343 A CA 0.391 52.455 52.037 0.044 0.000 1.148 343 A CB -1.138 17.858 19.000 -0.006 0.000 1.569 343 A HN 0.805 nan 8.150 nan 0.000 0.709 344 T N 0.847 115.410 114.554 0.015 0.000 1.190 344 T HA -0.113 4.238 4.350 0.002 0.000 0.698 344 T C -0.227 174.492 174.700 0.032 0.000 0.975 344 T CA 0.872 62.986 62.100 0.023 0.000 3.698 344 T CB -1.817 67.076 68.868 0.040 0.000 2.099 344 T HN 1.159 nan 8.240 nan 0.000 0.381 345 N N 0.684 119.402 118.700 0.030 0.000 3.040 345 N HA 0.682 5.423 4.740 0.002 0.000 0.339 345 N C 1.392 176.932 175.510 0.049 0.000 1.387 345 N CA -0.296 52.773 53.050 0.032 0.000 0.745 345 N CB 0.096 38.593 38.487 0.018 0.000 1.237 345 N HN 0.212 nan 8.380 nan 0.000 0.565 346 S N -0.317 115.410 115.700 0.045 0.000 2.338 346 S HA -0.177 4.294 4.470 0.002 0.000 0.218 346 S C 1.114 175.761 174.600 0.079 0.000 1.032 346 S CA 1.436 59.669 58.200 0.055 0.000 0.999 346 S CB -0.846 62.379 63.200 0.042 0.000 0.905 346 S HN 0.801 nan 8.310 nan 0.000 0.439 347 E N 0.906 121.150 120.200 0.073 0.000 2.416 347 E HA 0.127 4.478 4.350 0.002 0.000 0.189 347 E C 0.538 177.213 176.600 0.125 0.000 1.091 347 E CA 0.438 56.901 56.400 0.105 0.000 0.889 347 E CB -0.256 29.478 29.700 0.056 0.000 1.015 347 E HN 0.320 nan 8.360 nan 0.000 0.479 348 T N 0.143 114.766 114.554 0.116 0.000 3.085 348 T HA 0.190 4.541 4.350 0.002 0.000 0.241 348 T C 1.913 176.722 174.700 0.182 0.000 0.988 348 T CA 0.541 62.713 62.100 0.121 0.000 1.117 348 T CB 0.172 69.067 68.868 0.044 0.000 0.978 348 T HN 0.312 nan 8.240 nan 0.000 0.454 349 A N 1.435 124.344 122.820 0.148 0.000 1.898 349 A HA 0.190 4.511 4.320 0.002 0.000 0.216 349 A C 2.441 180.135 177.584 0.182 0.000 1.181 349 A CA 1.857 53.990 52.037 0.160 0.000 0.620 349 A CB -1.230 17.840 19.000 0.117 0.000 0.819 349 A HN 0.485 nan 8.150 nan 0.000 0.442 350 G N -2.282 106.623 108.800 0.176 0.000 2.448 350 G HA2 -0.098 3.863 3.960 0.002 0.000 0.218 350 G HA3 -0.098 3.863 3.960 0.002 0.000 0.218 350 G C 1.220 176.248 174.900 0.213 0.000 1.135 350 G CA 0.797 45.994 45.100 0.162 0.000 0.784 350 G HN 0.431 nan 8.290 nan 0.000 0.543 351 F N -0.829 119.207 119.950 0.144 0.000 2.797 351 F HA 0.449 4.977 4.527 0.001 0.000 0.302 351 F C 0.478 176.424 175.800 0.244 0.000 1.130 351 F CA -0.288 57.821 58.000 0.182 0.000 1.387 351 F CB 0.423 39.523 39.000 0.166 0.000 1.107 351 F HN 0.066 nan 8.300 nan 0.000 0.577 352 F N 0.398 120.437 119.950 0.148 0.000 2.623 352 F HA 0.338 4.866 4.527 0.002 0.000 0.361 352 F C 0.902 176.716 175.800 0.023 0.000 1.469 352 F CA -0.206 57.827 58.000 0.054 0.000 1.126 352 F CB -0.196 38.815 39.000 0.018 0.000 1.221 352 F HN -0.145 nan 8.300 nan 0.000 0.536 353 R N -1.276 119.203 120.500 -0.033 0.000 3.001 353 R HA 0.018 4.359 4.340 0.002 0.000 0.160 353 R C 1.615 177.881 176.300 -0.058 0.000 0.830 353 R CA 0.255 56.326 56.100 -0.048 0.000 1.363 353 R CB -0.288 30.036 30.300 0.041 0.000 1.669 353 R HN 0.466 nan 8.270 nan 0.000 0.553 354 H N 1.065 120.058 119.070 -0.128 0.000 2.403 354 H HA 0.008 4.565 4.556 0.002 0.000 0.298 354 H C 1.687 176.900 175.328 -0.191 0.000 1.059 354 H CA 1.067 57.027 56.048 -0.147 0.000 1.363 354 H CB 0.513 30.185 29.762 -0.151 0.000 1.410 354 H HN 0.171 nan 8.280 nan 0.000 0.528 355 L N 0.893 121.899 121.223 -0.361 0.000 2.201 355 L HA -0.140 4.201 4.340 0.002 0.000 0.212 355 L C 2.604 179.241 176.870 -0.388 0.000 1.105 355 L CA 1.187 55.787 54.840 -0.400 0.000 0.775 355 L CB -1.229 40.674 42.059 -0.260 0.000 0.913 355 L HN 0.443 nan 8.230 nan 0.000 0.440 356 C N -0.398 118.652 119.300 -0.415 0.000 2.505 356 C HA -0.117 4.344 4.460 0.002 0.000 0.279 356 C C 2.808 177.660 174.990 -0.231 0.000 1.316 356 C CA 0.790 59.595 59.018 -0.356 0.000 1.720 356 C CB -0.346 27.163 27.740 -0.385 0.000 2.050 356 C HN 0.620 nan 8.230 nan 0.000 0.493 357 Q N -0.022 119.659 119.800 -0.198 0.000 2.119 357 Q HA -0.207 4.134 4.340 0.002 0.000 0.201 357 Q C 1.928 177.843 176.000 -0.141 0.000 0.972 357 Q CA 1.772 57.497 55.803 -0.130 0.000 0.847 357 Q CB -0.377 28.326 28.738 -0.058 0.000 0.903 357 Q HN 0.682 nan 8.270 nan 0.000 0.433 358 D N -0.492 119.766 120.400 -0.236 0.000 2.144 358 D HA -0.079 4.562 4.640 0.002 0.000 0.199 358 D C 0.484 176.696 176.300 -0.146 0.000 0.984 358 D CA 0.908 54.775 54.000 -0.222 0.000 0.834 358 D CB 0.205 40.780 40.800 -0.375 0.000 0.955 358 D HN 0.103 nan 8.370 nan 0.000 0.465 359 S N 0.575 116.186 115.700 -0.149 0.000 2.552 359 S HA 0.145 4.616 4.470 0.002 0.000 0.246 359 S C -0.752 173.803 174.600 -0.075 0.000 1.019 359 S CA -0.269 57.873 58.200 -0.097 0.000 1.045 359 S CB 0.495 63.641 63.200 -0.090 0.000 0.784 359 S HN 0.223 nan 8.310 nan 0.000 0.453 360 E N 0.414 120.566 120.200 -0.080 0.000 7.548 360 E HA -0.135 4.216 4.350 0.002 0.000 0.443 360 E C 0.170 176.718 176.600 -0.087 0.000 0.387 360 E CA 0.103 56.464 56.400 -0.065 0.000 0.714 360 E CB -0.634 29.047 29.700 -0.030 0.000 0.961 360 E HN 0.305 nan 8.360 nan 0.000 0.264 361 V N -0.007 119.845 119.914 -0.104 0.000 4.037 361 V HA 0.467 4.588 4.120 0.002 0.000 0.263 361 V C -1.733 174.235 176.094 -0.209 0.000 0.880 361 V CA -0.452 61.763 62.300 -0.142 0.000 0.823 361 V CB -0.444 31.307 31.823 -0.120 0.000 1.171 361 V HN 0.631 nan 8.190 nan 0.000 0.378 362 P HA 0.474 nan 4.420 nan 0.000 0.297 362 P C -0.907 176.287 177.300 -0.175 0.000 1.319 362 P CA -0.196 62.786 63.100 -0.196 0.000 0.810 362 P CB 1.445 33.029 31.700 -0.193 0.000 0.947 363 V N 4.102 123.944 119.914 -0.120 0.000 2.439 363 V HA 0.264 4.385 4.120 0.002 0.000 0.282 363 V C -0.016 176.051 176.094 -0.045 0.000 1.039 363 V CA 0.001 62.253 62.300 -0.079 0.000 0.913 363 V CB 1.103 32.880 31.823 -0.078 0.000 0.983 363 V HN 0.540 nan 8.190 nan 0.000 0.460 364 Q N 3.479 123.264 119.800 -0.026 0.000 2.823 364 Q HA 0.812 5.153 4.340 0.002 0.000 0.230 364 Q C -0.846 175.175 176.000 0.035 0.000 1.026 364 Q CA -0.638 55.156 55.803 -0.016 0.000 0.940 364 Q CB 2.123 30.823 28.738 -0.063 0.000 1.382 364 Q HN 0.928 nan 8.270 nan 0.000 0.502 365 S N -0.806 114.930 115.700 0.059 0.000 2.547 365 S HA 0.677 5.148 4.470 0.002 0.000 0.270 365 S C -1.000 173.733 174.600 0.222 0.000 1.150 365 S CA -0.786 57.491 58.200 0.129 0.000 0.850 365 S CB 1.132 64.413 63.200 0.134 0.000 1.118 365 S HN 0.689 nan 8.310 nan 0.000 0.461 366 F N -0.399 119.561 119.950 0.016 0.000 2.183 366 F HA -0.139 4.388 4.527 0.001 0.000 0.318 366 F C 0.478 176.282 175.800 0.006 0.000 1.277 366 F CA 0.823 58.836 58.000 0.021 0.000 0.914 366 F CB -0.432 38.581 39.000 0.022 0.000 4.133 366 F HN 0.831 nan 8.300 nan 0.000 0.140 367 V N 1.191 120.972 119.914 -0.221 0.000 3.406 367 V HA 0.173 4.294 4.120 0.002 0.000 0.266 367 V C 0.164 176.339 176.094 0.134 0.000 1.697 367 V CA 1.294 63.596 62.300 0.003 0.000 1.046 367 V CB 0.895 32.746 31.823 0.047 0.000 0.879 367 V HN 0.995 nan 8.190 nan 0.000 0.399 368 T N 0.128 114.542 114.554 -0.234 0.000 2.844 368 T HA 0.645 4.996 4.350 0.002 0.000 0.274 368 T C -0.382 174.426 174.700 0.179 0.000 0.991 368 T CA -0.463 61.584 62.100 -0.088 0.000 0.983 368 T CB 1.558 70.259 68.868 -0.279 0.000 1.310 368 T HN 0.349 nan 8.240 nan 0.000 0.596 369 R N -0.192 120.390 120.500 0.136 0.000 2.837 369 R HA 0.487 4.828 4.340 0.002 0.000 0.271 369 R C 1.209 177.591 176.300 0.137 0.000 0.993 369 R CA -0.724 55.494 56.100 0.197 0.000 0.931 369 R CB 1.586 31.958 30.300 0.119 0.000 1.206 369 R HN 0.571 nan 8.270 nan 0.000 0.474 370 S N 0.444 116.228 115.700 0.139 0.000 2.382 370 S HA -0.178 4.293 4.470 0.002 0.000 0.228 370 S C 1.147 175.774 174.600 0.046 0.000 1.027 370 S CA 1.857 60.111 58.200 0.090 0.000 0.991 370 S CB -0.110 63.134 63.200 0.074 0.000 0.823 370 S HN 0.674 nan 8.310 nan 0.000 0.469 371 D N -0.086 120.338 120.400 0.040 0.000 2.201 371 D HA 0.128 4.769 4.640 0.002 0.000 0.209 371 D C 1.117 177.423 176.300 0.009 0.000 0.961 371 D CA 0.582 54.594 54.000 0.020 0.000 0.861 371 D CB 0.083 40.894 40.800 0.018 0.000 0.997 371 D HN 0.240 nan 8.370 nan 0.000 0.486 372 M N -0.618 118.990 119.600 0.013 0.000 2.066 372 M HA 0.405 4.886 4.480 0.002 0.000 0.203 372 M C -0.107 176.184 176.300 -0.016 0.000 1.145 372 M CA 0.606 55.902 55.300 -0.006 0.000 1.084 372 M CB 0.833 33.427 32.600 -0.011 0.000 1.177 372 M HN 0.198 nan 8.290 nan 0.000 0.588 373 G N 0.643 109.426 108.800 -0.028 0.000 3.190 373 G HA2 -0.063 3.898 3.960 0.002 0.000 0.686 373 G HA3 -0.063 3.898 3.960 0.002 0.000 0.686 373 G C -1.032 173.851 174.900 -0.029 0.000 1.033 373 G CA -0.522 44.557 45.100 -0.034 0.000 0.797 373 G HN 1.284 nan 8.290 nan 0.000 0.567 374 C N 2.401 121.694 119.300 -0.011 0.000 2.686 374 C HA 1.026 5.486 4.460 0.002 0.000 0.318 374 C C 1.757 176.763 174.990 0.026 0.000 1.160 374 C CA 0.460 59.475 59.018 -0.006 0.000 1.396 374 C CB 1.266 28.994 27.740 -0.021 0.000 1.924 374 C HN 3.020 nan 8.230 nan 0.000 0.471 375 G N 2.379 111.196 108.800 0.028 0.000 2.699 375 G HA2 -0.228 3.733 3.960 0.002 0.000 0.351 375 G HA3 -0.228 3.733 3.960 0.002 0.000 0.351 375 G C 0.809 175.782 174.900 0.122 0.000 1.191 375 G CA 1.986 47.114 45.100 0.048 0.000 0.953 375 G HN 2.860 nan 8.290 nan 0.000 0.557 376 S N -0.569 115.167 115.700 0.061 0.000 3.608 376 S HA -0.130 4.341 4.470 0.002 0.000 0.382 376 S C 0.709 175.268 174.600 -0.069 0.000 0.945 376 S CA 1.742 59.945 58.200 0.005 0.000 1.256 376 S CB -1.892 61.335 63.200 0.044 0.000 0.913 376 S HN 2.509 nan 8.310 nan 0.000 0.518 377 T N 1.613 116.138 114.554 -0.049 0.000 4.309 377 T HA 0.395 4.746 4.350 0.002 0.000 0.242 377 T C 0.872 175.501 174.700 -0.117 0.000 1.142 377 T CA -0.260 61.802 62.100 -0.064 0.000 1.042 377 T CB -0.661 68.181 68.868 -0.043 0.000 1.366 377 T HN 0.771 nan 8.240 nan 0.000 0.942 378 I N -0.037 120.414 120.570 -0.199 0.000 2.483 378 I HA 0.469 4.640 4.170 0.002 0.000 0.291 378 I C 1.043 177.119 176.117 -0.069 0.000 1.112 378 I CA 0.057 61.273 61.300 -0.139 0.000 1.350 378 I CB -1.123 36.764 38.000 -0.190 0.000 1.419 378 I HN 0.633 nan 8.210 nan 0.000 0.523 379 G N 9.074 117.886 108.800 0.020 0.000 2.690 379 G HA2 -0.303 3.658 3.960 0.002 0.000 0.334 379 G HA3 -0.303 3.658 3.960 0.002 0.000 0.334 379 G C -2.197 172.704 174.900 0.001 0.000 1.250 379 G CA 0.085 45.241 45.100 0.094 0.000 0.994 379 G HN 0.643 nan 8.290 nan 0.000 0.549 380 P HA 0.375 nan 4.420 nan 0.000 0.257 380 P C 0.422 177.669 177.300 -0.088 0.000 1.189 380 P CA 1.413 64.458 63.100 -0.092 0.000 0.780 380 P CB 0.602 32.242 31.700 -0.102 0.000 0.772 381 I N 2.248 122.769 120.570 -0.081 0.000 4.882 381 I HA -0.203 3.968 4.170 0.002 0.000 0.312 381 I C 0.956 177.050 176.117 -0.039 0.000 0.566 381 I CA 1.734 63.008 61.300 -0.043 0.000 1.552 381 I CB -0.997 36.997 38.000 -0.011 0.000 3.326 381 I HN 0.207 nan 8.210 nan 0.000 1.037 382 T N 0.502 115.028 114.554 -0.047 0.000 3.051 382 T HA 0.484 4.835 4.350 0.002 0.000 0.255 382 T C 1.480 176.160 174.700 -0.034 0.000 1.085 382 T CA 0.733 62.814 62.100 -0.030 0.000 1.109 382 T CB 0.035 68.885 68.868 -0.030 0.000 0.921 382 T HN 0.465 nan 8.240 nan 0.000 0.488 383 A N 1.336 124.087 122.820 -0.115 0.000 2.218 383 A HA 0.269 4.590 4.320 0.002 0.000 0.209 383 A C 2.206 179.622 177.584 -0.281 0.000 1.168 383 A CA 0.265 52.106 52.037 -0.327 0.000 0.804 383 A CB -0.466 18.150 19.000 -0.640 0.000 0.834 383 A HN 0.357 nan 8.150 nan 0.000 0.482 384 S N 0.066 115.673 115.700 -0.154 0.000 2.603 384 S HA -0.071 4.400 4.470 0.002 0.000 0.229 384 S C 1.630 176.186 174.600 -0.074 0.000 0.972 384 S CA 0.747 58.878 58.200 -0.115 0.000 0.935 384 S CB -0.123 63.031 63.200 -0.076 0.000 0.769 384 S HN 0.576 nan 8.310 nan 0.000 0.536 385 Q N 0.742 120.513 119.800 -0.048 0.000 2.437 385 Q HA 0.075 4.416 4.340 0.002 0.000 0.210 385 Q C 1.934 177.953 176.000 0.032 0.000 0.972 385 Q CA 0.433 56.239 55.803 0.005 0.000 0.903 385 Q CB -0.552 28.208 28.738 0.037 0.000 0.967 385 Q HN 0.376 nan 8.270 nan 0.000 0.486 386 V N -1.019 118.892 119.914 -0.004 0.000 2.295 386 V HA -0.082 4.039 4.120 0.002 0.000 0.246 386 V C 1.365 177.421 176.094 -0.062 0.000 1.049 386 V CA 1.761 64.077 62.300 0.026 0.000 1.024 386 V CB -0.550 31.228 31.823 -0.075 0.000 0.648 386 V HN 0.515 nan 8.190 nan 0.000 0.447 387 G N -0.702 108.034 108.800 -0.107 0.000 2.245 387 G HA2 -0.063 3.898 3.960 0.002 0.000 0.116 387 G HA3 -0.063 3.898 3.960 0.002 0.000 0.116 387 G C -0.481 174.337 174.900 -0.135 0.000 1.054 387 G CA -0.187 44.848 45.100 -0.108 0.000 0.728 387 G HN 0.422 nan 8.290 nan 0.000 0.483 388 V N 0.256 120.092 119.914 -0.130 0.000 2.680 388 V HA 0.598 4.719 4.120 0.002 0.000 0.309 388 V C 0.737 176.778 176.094 -0.088 0.000 1.052 388 V CA -1.318 60.913 62.300 -0.114 0.000 0.908 388 V CB 1.808 33.557 31.823 -0.124 0.000 1.001 388 V HN 0.406 nan 8.190 nan 0.000 0.431 389 R N 1.603 122.059 120.500 -0.073 0.000 2.489 389 R HA 0.457 4.798 4.340 0.002 0.000 0.287 389 R C -0.415 175.842 176.300 -0.072 0.000 1.053 389 R CA 0.019 56.081 56.100 -0.065 0.000 1.036 389 R CB 0.369 30.631 30.300 -0.064 0.000 0.966 389 R HN 0.724 nan 8.270 nan 0.000 0.432 390 T N 2.252 116.761 114.554 -0.076 0.000 2.812 390 T HA 0.226 4.577 4.350 0.002 0.000 0.282 390 T C -0.265 174.363 174.700 -0.119 0.000 0.990 390 T CA -0.703 61.335 62.100 -0.104 0.000 0.960 390 T CB 1.761 70.567 68.868 -0.103 0.000 0.948 390 T HN 0.188 nan 8.240 nan 0.000 0.438 391 V N 3.687 123.479 119.914 -0.203 0.000 2.353 391 V HA 0.205 4.326 4.120 0.002 0.000 0.264 391 V C 0.411 176.336 176.094 -0.282 0.000 1.049 391 V CA -0.570 61.566 62.300 -0.273 0.000 0.896 391 V CB 0.665 32.168 31.823 -0.533 0.000 1.025 391 V HN 0.836 nan 8.190 nan 0.000 0.475 392 D N 5.514 125.815 120.400 -0.165 0.000 2.468 392 D HA 0.377 5.018 4.640 0.002 0.000 0.218 392 D C -0.143 176.080 176.300 -0.129 0.000 1.155 392 D CA -0.121 53.791 54.000 -0.145 0.000 0.924 392 D CB 0.771 41.524 40.800 -0.079 0.000 1.029 392 D HN 0.544 nan 8.370 nan 0.000 0.515 393 I N -0.058 120.403 120.570 -0.182 0.000 3.540 393 I HA 0.940 5.111 4.170 0.002 0.000 0.288 393 I C 0.725 176.794 176.117 -0.080 0.000 1.169 393 I CA -0.692 60.546 61.300 -0.103 0.000 1.038 393 I CB 1.711 39.659 38.000 -0.087 0.000 1.338 393 I HN 0.215 nan 8.210 nan 0.000 0.507 394 G N 0.057 108.853 108.800 -0.008 0.000 2.474 394 G HA2 0.544 4.505 3.960 0.002 0.000 0.234 394 G HA3 0.544 4.505 3.960 0.002 0.000 0.234 394 G C -2.005 172.966 174.900 0.119 0.000 1.204 394 G CA -0.833 44.282 45.100 0.026 0.000 0.939 394 G HN 0.632 nan 8.290 nan 0.000 0.491 395 L N 0.946 122.244 121.223 0.127 0.000 2.436 395 L HA 0.429 4.769 4.340 0.002 0.000 0.268 395 L C -2.617 174.282 176.870 0.049 0.000 0.974 395 L CA -1.881 53.035 54.840 0.126 0.000 0.826 395 L CB 3.015 45.200 42.059 0.211 0.000 1.291 395 L HN 0.201 nan 8.230 nan 0.000 0.406 396 P HA 0.039 nan 4.420 nan 0.000 0.256 396 P C -0.991 176.344 177.300 0.058 0.000 1.189 396 P CA 0.585 63.700 63.100 0.025 0.000 0.808 396 P CB 0.246 31.964 31.700 0.030 0.000 0.793 397 T N 3.954 118.528 114.554 0.033 0.000 3.395 397 T HA 0.380 4.731 4.350 0.002 0.000 0.330 397 T C -0.927 173.835 174.700 0.104 0.000 1.076 397 T CA -0.206 61.943 62.100 0.083 0.000 1.070 397 T CB 0.447 69.355 68.868 0.065 0.000 1.119 397 T HN -0.039 nan 8.240 nan 0.000 0.462 398 F N 1.962 122.005 119.950 0.156 0.000 2.544 398 F HA 0.712 5.239 4.527 0.001 0.000 0.378 398 F C 0.872 176.782 175.800 0.183 0.000 1.112 398 F CA -0.444 57.697 58.000 0.235 0.000 1.115 398 F CB 0.880 40.036 39.000 0.259 0.000 1.436 398 F HN 0.812 nan 8.300 nan 0.000 0.496 399 A N 1.835 125.061 122.820 0.678 0.000 2.610 399 A HA -0.244 4.077 4.320 0.002 0.000 0.299 399 A C 0.158 177.905 177.584 0.272 0.000 1.487 399 A CA 0.745 53.001 52.037 0.365 0.000 0.743 399 A CB -2.380 16.775 19.000 0.260 0.000 1.070 399 A HN 0.648 nan 8.150 nan 0.000 0.439 400 M N -0.314 119.455 119.600 0.282 0.000 1.878 400 M HA 0.415 4.896 4.480 0.002 0.000 0.236 400 M C 1.473 177.930 176.300 0.262 0.000 1.315 400 M CA 1.215 56.653 55.300 0.230 0.000 0.986 400 M CB -0.048 32.662 32.600 0.184 0.000 1.324 400 M HN 0.591 nan 8.290 nan 0.000 0.474 401 H N -1.284 117.818 119.070 0.054 0.000 2.731 401 H HA -0.169 4.388 4.556 0.002 0.000 0.305 401 H C -0.317 175.028 175.328 0.028 0.000 1.132 401 H CA 0.409 56.474 56.048 0.028 0.000 1.148 401 H CB -1.131 28.635 29.762 0.006 0.000 1.379 401 H HN 0.542 nan 8.280 nan 0.000 0.398 402 S N -0.735 115.044 115.700 0.132 0.000 3.132 402 S HA 0.634 5.104 4.470 0.002 0.000 0.322 402 S C 0.302 174.941 174.600 0.065 0.000 1.124 402 S CA -0.480 57.778 58.200 0.096 0.000 0.906 402 S CB 1.313 64.583 63.200 0.117 0.000 1.349 402 S HN 0.266 nan 8.310 nan 0.000 0.686 403 I N 0.925 121.534 120.570 0.065 0.000 3.424 403 I HA 0.579 4.750 4.170 0.002 0.000 0.339 403 I C 0.087 176.228 176.117 0.040 0.000 1.549 403 I CA -0.186 61.137 61.300 0.039 0.000 1.049 403 I CB 0.157 38.179 38.000 0.037 0.000 1.439 403 I HN 0.418 nan 8.210 nan 0.000 0.500 404 R N 1.183 121.713 120.500 0.050 0.000 3.221 404 R HA 0.246 4.587 4.340 0.002 0.000 0.274 404 R C -1.565 174.780 176.300 0.074 0.000 0.909 404 R CA -0.835 55.294 56.100 0.049 0.000 0.803 404 R CB 0.474 30.805 30.300 0.051 0.000 1.513 404 R HN 0.191 nan 8.270 nan 0.000 0.491 405 E N 0.888 121.131 120.200 0.073 0.000 7.527 405 E HA -0.114 4.237 4.350 0.002 0.000 0.389 405 E C -1.928 174.738 176.600 0.109 0.000 0.568 405 E CA 0.850 57.304 56.400 0.090 0.000 1.067 405 E CB -0.220 29.544 29.700 0.108 0.000 0.942 405 E HN 0.877 nan 8.360 nan 0.000 0.262 406 L N 1.179 122.461 121.223 0.097 0.000 2.931 406 L HA 0.158 4.499 4.340 0.002 0.000 0.514 406 L C -0.753 176.188 176.870 0.118 0.000 1.002 406 L CA 2.575 57.479 54.840 0.108 0.000 1.270 406 L CB -0.824 41.311 42.059 0.126 0.000 1.204 406 L HN 1.660 nan 8.230 nan 0.000 0.600 407 A N 4.028 126.910 122.820 0.104 0.000 2.246 407 A HA 0.634 4.955 4.320 0.002 0.000 0.302 407 A C 0.236 177.878 177.584 0.098 0.000 0.999 407 A CA -0.267 51.833 52.037 0.105 0.000 0.998 407 A CB -0.409 18.652 19.000 0.102 0.000 1.183 407 A HN 1.955 nan 8.150 nan 0.000 0.351 408 G N 0.826 109.689 108.800 0.105 0.000 2.474 408 G HA2 0.417 4.378 3.960 0.002 0.000 0.233 408 G HA3 0.417 4.378 3.960 0.002 0.000 0.233 408 G C 0.747 175.710 174.900 0.104 0.000 1.278 408 G CA 0.652 45.821 45.100 0.114 0.000 0.861 408 G HN 1.620 nan 8.290 nan 0.000 0.567 409 S N 0.581 116.342 115.700 0.102 0.000 2.519 409 S HA 0.242 4.713 4.470 0.002 0.000 0.245 409 S C 0.709 175.315 174.600 0.010 0.000 1.152 409 S CA -0.338 57.890 58.200 0.048 0.000 1.175 409 S CB -0.394 62.824 63.200 0.031 0.000 0.829 409 S HN 0.765 nan 8.310 nan 0.000 0.472 410 H N -0.904 118.167 119.070 0.002 0.000 3.710 410 H HA 0.185 4.742 4.556 0.002 0.000 0.245 410 H C 0.878 176.110 175.328 -0.160 0.000 1.011 410 H CA 0.194 56.206 56.048 -0.060 0.000 1.098 410 H CB 0.386 30.183 29.762 0.058 0.000 1.406 410 H HN 0.396 nan 8.280 nan 0.000 0.657 411 D N 2.093 122.597 120.400 0.172 0.000 2.178 411 D HA -0.148 4.492 4.640 0.002 0.000 0.201 411 D C 2.089 178.420 176.300 0.052 0.000 0.980 411 D CA 1.297 55.425 54.000 0.212 0.000 0.842 411 D CB 0.037 40.931 40.800 0.157 0.000 0.948 411 D HN 0.341 nan 8.370 nan 0.000 0.472 412 L N -0.433 120.770 121.223 -0.034 0.000 2.201 412 L HA 0.123 4.464 4.340 0.002 0.000 0.212 412 L C 2.129 178.927 176.870 -0.120 0.000 1.105 412 L CA 1.603 56.392 54.840 -0.086 0.000 0.775 412 L CB -1.804 40.202 42.059 -0.090 0.000 0.913 412 L HN -0.002 nan 8.230 nan 0.000 0.440 413 A N 0.064 122.759 122.820 -0.207 0.000 2.066 413 A HA -0.123 4.198 4.320 0.002 0.000 0.218 413 A C 1.851 179.300 177.584 -0.226 0.000 1.157 413 A CA 1.048 52.943 52.037 -0.237 0.000 0.670 413 A CB -0.810 18.019 19.000 -0.286 0.000 0.804 413 A HN 0.659 nan 8.150 nan 0.000 0.453 414 H N -2.126 116.963 119.070 0.032 0.000 2.520 414 H HA 0.211 4.767 4.556 0.002 0.000 0.279 414 H C 1.727 177.051 175.328 -0.007 0.000 0.990 414 H CA 0.640 56.693 56.048 0.008 0.000 1.288 414 H CB 0.179 29.944 29.762 0.004 0.000 1.446 414 H HN 0.368 nan 8.280 nan 0.000 0.538 415 L N 1.387 122.653 121.223 0.073 0.000 2.240 415 L HA -0.067 4.274 4.340 0.002 0.000 0.211 415 L C 2.152 179.021 176.870 -0.002 0.000 1.106 415 L CA 0.625 55.483 54.840 0.030 0.000 0.793 415 L CB -0.084 41.953 42.059 -0.035 0.000 0.927 415 L HN 0.285 nan 8.230 nan 0.000 0.446 416 V N -2.927 116.975 119.914 -0.021 0.000 2.453 416 V HA -0.122 3.999 4.120 0.002 0.000 0.247 416 V C 1.678 177.780 176.094 0.013 0.000 1.048 416 V CA 0.882 63.173 62.300 -0.015 0.000 1.049 416 V CB -0.900 30.904 31.823 -0.031 0.000 0.672 416 V HN 0.293 nan 8.190 nan 0.000 0.457 417 K N -0.565 119.846 120.400 0.018 0.000 2.140 417 K HA 0.398 4.719 4.320 0.002 0.000 0.237 417 K C 1.032 177.642 176.600 0.017 0.000 1.045 417 K CA 0.532 56.833 56.287 0.023 0.000 0.896 417 K CB 1.339 33.855 32.500 0.027 0.000 1.122 417 K HN 0.098 nan 8.250 nan 0.000 0.503 418 V N -0.720 119.187 119.914 -0.011 0.000 0.558 418 V HA -0.448 3.673 4.120 0.002 0.000 0.092 418 V C 1.684 177.806 176.094 0.046 0.000 2.022 418 V CA 2.307 64.570 62.300 -0.063 0.000 3.478 418 V CB -1.434 30.289 31.823 -0.168 0.000 0.770 418 V HN 0.780 nan 8.190 nan 0.000 0.801 419 L N 0.488 121.765 121.223 0.090 0.000 2.141 419 L HA 0.022 4.363 4.340 0.002 0.000 0.209 419 L C 2.451 179.302 176.870 -0.033 0.000 1.094 419 L CA 1.860 56.753 54.840 0.089 0.000 0.763 419 L CB -0.649 41.403 42.059 -0.011 0.000 0.908 419 L HN 0.645 nan 8.230 nan 0.000 0.437 420 G N -0.694 108.123 108.800 0.029 0.000 2.421 420 G HA2 -0.145 3.816 3.960 0.002 0.000 0.217 420 G HA3 -0.145 3.816 3.960 0.002 0.000 0.217 420 G C 1.700 176.681 174.900 0.134 0.000 1.143 420 G CA 0.677 45.849 45.100 0.121 0.000 0.784 420 G HN 0.442 nan 8.290 nan 0.000 0.541 421 A N 0.350 123.224 122.820 0.089 0.000 2.016 421 A HA 0.224 4.545 4.320 0.002 0.000 0.217 421 A C 2.016 179.671 177.584 0.117 0.000 1.162 421 A CA 1.110 53.189 52.037 0.069 0.000 0.662 421 A CB -0.408 18.596 19.000 0.008 0.000 0.812 421 A HN 0.422 nan 8.150 nan 0.000 0.450 422 F N -0.637 119.328 119.950 0.025 0.000 2.234 422 F HA -0.110 4.418 4.527 0.002 0.000 0.299 422 F C 1.443 177.327 175.800 0.141 0.000 1.087 422 F CA 0.955 59.007 58.000 0.086 0.000 1.340 422 F CB -0.316 38.755 39.000 0.119 0.000 1.031 422 F HN 0.276 nan 8.300 nan 0.000 0.500 423 Y N 1.197 121.429 120.300 -0.113 0.000 2.665 423 Y HA 0.353 4.904 4.550 0.002 0.000 0.320 423 Y C 0.800 176.604 175.900 -0.160 0.000 1.204 423 Y CA -0.287 57.691 58.100 -0.205 0.000 1.315 423 Y CB -1.373 37.072 38.460 -0.025 0.000 1.033 423 Y HN 0.166 nan 8.280 nan 0.000 0.509 424 A N -1.997 120.824 122.820 0.002 0.000 2.594 424 A HA 0.740 5.061 4.320 0.002 0.000 0.291 424 A C 0.035 177.615 177.584 -0.006 0.000 1.105 424 A CA -0.314 51.722 52.037 -0.001 0.000 0.694 424 A CB 0.912 19.926 19.000 0.023 0.000 1.291 424 A HN 0.037 nan 8.150 nan 0.000 0.410 425 S N -1.020 114.682 115.700 0.003 0.000 3.294 425 S HA 0.039 4.510 4.470 0.002 0.000 0.853 425 S C -0.056 174.579 174.600 0.058 0.000 1.111 425 S CA 0.445 58.661 58.200 0.027 0.000 1.104 425 S CB -1.041 62.176 63.200 0.029 0.000 0.765 425 S HN 2.111 nan 8.310 nan 0.000 0.265 426 S N 0.000 115.744 115.700 0.073 0.000 2.498 426 S HA 0.000 4.471 4.470 0.002 0.000 0.327 426 S CA 0.000 58.261 58.200 0.102 0.000 1.107 426 S CB 0.000 63.228 63.200 0.046 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517