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_B 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 0.000 176.678 176.870 -0.319 0.000 1.165 9 L CA 0.000 54.449 54.840 -0.651 0.000 0.813 9 L CB 0.000 nan 42.059 nan 0.000 0.961 10 I N -0.007 120.462 120.570 -0.168 0.000 2.428 10 I HA 0.773 4.944 4.170 0.002 0.000 0.296 10 I C 0.494 176.597 176.117 -0.023 0.000 0.985 10 I CA -0.003 61.260 61.300 -0.062 0.000 1.260 10 I CB 1.694 39.692 38.000 -0.003 0.000 1.389 10 I HN 0.464 nan 8.210 nan 0.000 0.484 11 D N 7.150 127.559 120.400 0.015 0.000 3.032 11 D HA 0.072 4.712 4.640 0.002 0.000 0.241 11 D C 0.127 176.505 176.300 0.130 0.000 1.196 11 D CA 0.684 54.708 54.000 0.040 0.000 0.927 11 D CB -0.168 40.652 40.800 0.034 0.000 1.129 11 D HN 0.546 nan 8.370 nan 0.000 0.458 12 F N -0.096 119.821 119.950 -0.054 0.000 2.557 12 F HA 0.138 4.666 4.527 0.002 0.000 0.300 12 F C 1.373 177.141 175.800 -0.053 0.000 0.867 12 F CA -0.129 57.844 58.000 -0.045 0.000 1.085 12 F CB 0.022 38.996 39.000 -0.043 0.000 0.907 12 F HN 0.014 nan 8.300 nan 0.000 0.700 13 L N -0.150 121.043 121.223 -0.050 0.000 2.418 13 L HA 0.221 4.562 4.340 0.002 0.000 0.218 13 L C 1.855 178.634 176.870 -0.152 0.000 1.125 13 L CA 1.090 55.839 54.840 -0.152 0.000 0.835 13 L CB -0.407 41.620 42.059 -0.053 0.000 0.953 13 L HN 0.079 nan 8.230 nan 0.000 0.454 14 K N 1.641 121.979 120.400 -0.105 0.000 2.243 14 K HA 0.148 4.469 4.320 0.002 0.000 0.201 14 K C 1.615 178.166 176.600 -0.083 0.000 1.051 14 K CA 1.162 57.401 56.287 -0.081 0.000 0.970 14 K CB -0.091 32.377 32.500 -0.052 0.000 0.755 14 K HN 0.399 nan 8.250 nan 0.000 0.465 15 A N -0.270 122.480 122.820 -0.118 0.000 2.359 15 A HA 0.195 4.516 4.320 0.002 0.000 0.240 15 A C 1.075 178.547 177.584 -0.187 0.000 1.306 15 A CA 0.192 52.156 52.037 -0.121 0.000 0.898 15 A CB -0.188 18.752 19.000 -0.100 0.000 0.956 15 A HN 0.250 nan 8.150 nan 0.000 0.497 16 S N 0.427 116.003 115.700 -0.205 0.000 2.641 16 S HA 0.077 4.548 4.470 0.002 0.000 0.239 16 S C -0.793 173.711 174.600 -0.160 0.000 1.081 16 S CA 0.578 58.646 58.200 -0.219 0.000 0.904 16 S CB -0.340 62.688 63.200 -0.286 0.000 0.803 16 S HN 0.544 nan 8.310 nan 0.000 0.510 17 P HA 0.083 nan 4.420 nan 0.000 0.231 17 P C 0.934 178.113 177.300 -0.201 0.000 1.168 17 P CA 1.050 64.009 63.100 -0.235 0.000 0.779 17 P CB -0.283 31.256 31.700 -0.267 0.000 0.844 18 T N 1.395 115.925 114.554 -0.040 0.000 2.643 18 T HA -0.038 4.313 4.350 0.002 0.000 0.264 18 T C -0.650 174.074 174.700 0.039 0.000 1.045 18 T CA 2.244 64.377 62.100 0.056 0.000 1.155 18 T CB -1.782 67.109 68.868 0.039 0.000 0.863 18 T HN 0.252 nan 8.240 nan 0.000 0.420 19 P HA 0.055 nan 4.420 nan 0.000 0.225 19 P C 1.120 178.426 177.300 0.010 0.000 1.156 19 P CA 0.437 63.538 63.100 0.002 0.000 0.787 19 P CB -0.137 31.553 31.700 -0.016 0.000 0.802 20 F N 0.463 120.317 119.950 -0.160 0.000 2.084 20 F HA -0.188 4.340 4.527 0.001 0.000 0.296 20 F C 2.179 177.902 175.800 -0.129 0.000 1.111 20 F CA 1.778 59.664 58.000 -0.189 0.000 1.224 20 F CB -0.961 37.867 39.000 -0.287 0.000 0.991 20 F HN -0.007 nan 8.300 nan 0.000 0.471 21 H N -0.583 118.434 119.070 -0.089 0.000 2.422 21 H HA -0.067 4.490 4.556 0.002 0.000 0.298 21 H C 2.311 177.535 175.328 -0.174 0.000 1.098 21 H CA 0.838 56.783 56.048 -0.171 0.000 1.315 21 H CB -0.255 29.496 29.762 -0.018 0.000 1.382 21 H HN 0.389 nan 8.280 nan 0.000 0.523 22 A N 0.401 123.218 122.820 -0.004 0.000 1.930 22 A HA -0.177 4.144 4.320 0.002 0.000 0.217 22 A C 2.470 180.000 177.584 -0.090 0.000 1.175 22 A CA 1.866 53.884 52.037 -0.032 0.000 0.627 22 A CB -0.769 18.225 19.000 -0.011 0.000 0.815 22 A HN 0.567 nan 8.150 nan 0.000 0.443 23 T N -2.914 111.550 114.554 -0.151 0.000 2.978 23 T HA 0.341 4.692 4.350 0.002 0.000 0.262 23 T C 1.296 175.829 174.700 -0.278 0.000 1.063 23 T CA 0.821 62.811 62.100 -0.184 0.000 1.140 23 T CB -0.286 68.482 68.868 -0.166 0.000 0.886 23 T HN 0.577 nan 8.240 nan 0.000 0.470 24 A N 2.271 124.813 122.820 -0.463 0.000 3.019 24 A HA 0.510 4.831 4.320 0.002 0.000 0.262 24 A C 2.028 179.462 177.584 -0.251 0.000 1.509 24 A CA 0.177 51.904 52.037 -0.516 0.000 1.159 24 A CB -0.942 17.383 19.000 -1.124 0.000 1.042 24 A HN 0.590 nan 8.150 nan 0.000 0.641 25 S N -0.618 114.978 115.700 -0.172 0.000 2.399 25 S HA 0.024 4.495 4.470 0.002 0.000 0.231 25 S C 0.635 175.172 174.600 -0.105 0.000 1.022 25 S CA 0.897 59.029 58.200 -0.113 0.000 0.983 25 S CB -0.299 62.841 63.200 -0.100 0.000 0.803 25 S HN 0.487 nan 8.310 nan 0.000 0.480 26 L N -1.010 120.148 121.223 -0.109 0.000 2.170 26 L HA 0.831 5.172 4.340 0.002 0.000 0.247 26 L C 1.258 178.100 176.870 -0.047 0.000 1.078 26 L CA -0.008 54.782 54.840 -0.084 0.000 0.936 26 L CB 0.567 42.559 42.059 -0.111 0.000 1.528 26 L HN -0.024 nan 8.230 nan 0.000 0.455 27 A N 0.074 122.890 122.820 -0.007 0.000 1.898 27 A HA -0.103 4.218 4.320 0.002 0.000 0.216 27 A C 1.855 179.464 177.584 0.041 0.000 1.181 27 A CA 1.793 53.856 52.037 0.044 0.000 0.620 27 A CB -0.565 18.487 19.000 0.086 0.000 0.819 27 A HN 0.736 nan 8.150 nan 0.000 0.442 28 R N -1.847 118.669 120.500 0.027 0.000 2.210 28 R HA 0.147 4.488 4.340 0.002 0.000 0.203 28 R C 1.636 177.943 176.300 0.012 0.000 1.010 28 R CA 0.332 56.455 56.100 0.038 0.000 1.008 28 R CB -0.146 30.181 30.300 0.044 0.000 0.923 28 R HN 0.176 nan 8.270 nan 0.000 0.469 29 R N 1.045 121.523 120.500 -0.037 0.000 2.193 29 R HA 0.055 4.396 4.340 0.002 0.000 0.213 29 R C 2.090 178.309 176.300 -0.134 0.000 1.055 29 R CA 0.537 56.589 56.100 -0.081 0.000 0.995 29 R CB -0.499 29.738 30.300 -0.105 0.000 0.893 29 R HN 0.312 nan 8.270 nan 0.000 0.459 30 L N 0.986 122.138 121.223 -0.119 0.000 2.072 30 L HA -0.135 4.206 4.340 0.002 0.000 0.205 30 L C 2.329 179.194 176.870 -0.008 0.000 1.079 30 L CA 1.413 56.167 54.840 -0.144 0.000 0.752 30 L CB -0.111 41.918 42.059 -0.049 0.000 0.906 30 L HN 0.036 nan 8.230 nan 0.000 0.436 31 E N 0.023 120.249 120.200 0.042 0.000 2.077 31 E HA -0.233 4.118 4.350 0.002 0.000 0.193 31 E C 2.018 178.686 176.600 0.114 0.000 0.989 31 E CA 1.563 58.032 56.400 0.115 0.000 0.800 31 E CB -0.133 29.651 29.700 0.140 0.000 0.746 31 E HN 0.557 nan 8.360 nan 0.000 0.452 32 A N 0.583 123.410 122.820 0.012 0.000 1.873 32 A HA -0.021 4.299 4.320 0.002 0.000 0.215 32 A C 2.378 179.698 177.584 -0.440 0.000 1.186 32 A CA 1.838 53.752 52.037 -0.205 0.000 0.616 32 A CB -0.894 18.052 19.000 -0.091 0.000 0.823 32 A HN 0.371 nan 8.150 nan 0.000 0.442 33 A N -0.650 122.036 122.820 -0.222 0.000 2.119 33 A HA 0.265 4.586 4.320 0.002 0.000 0.217 33 A C 2.178 179.774 177.584 0.021 0.000 1.153 33 A CA 1.518 53.472 52.037 -0.138 0.000 0.692 33 A CB -0.985 17.901 19.000 -0.189 0.000 0.799 33 A HN 0.619 nan 8.150 nan 0.000 0.458 34 G N -0.116 108.698 108.800 0.022 0.000 2.454 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 1.475 176.323 174.900 -0.087 0.000 1.217 34 G CA 1.149 46.283 45.100 0.057 0.000 0.799 34 G HN 0.821 nan 8.290 nan 0.000 0.538 35 Y N 0.163 120.370 120.300 -0.155 0.000 2.439 35 Y HA 0.285 4.835 4.550 0.001 0.000 0.292 35 Y C 2.659 178.455 175.900 -0.173 0.000 1.130 35 Y CA 0.577 58.468 58.100 -0.348 0.000 1.254 35 Y CB -0.173 37.994 38.460 -0.488 0.000 1.000 35 Y HN 0.001 nan 8.280 nan 0.000 0.554 36 R N 0.433 120.653 120.500 -0.466 0.000 2.120 36 R HA -0.090 4.251 4.340 0.002 0.000 0.234 36 R C 2.395 178.635 176.300 -0.100 0.000 1.123 36 R CA 1.445 57.387 56.100 -0.263 0.000 0.975 36 R CB -0.176 29.937 30.300 -0.311 0.000 0.866 36 R HN 0.382 nan 8.270 nan 0.000 0.446 37 R N 0.450 120.891 120.500 -0.099 0.000 2.146 37 R HA 0.034 4.375 4.340 0.002 0.000 0.206 37 R C 0.453 176.716 176.300 -0.062 0.000 1.049 37 R CA 0.189 56.249 56.100 -0.066 0.000 1.029 37 R CB 0.074 30.330 30.300 -0.072 0.000 0.949 37 R HN 0.033 nan 8.270 nan 0.000 0.471 38 L N 3.942 125.111 121.223 -0.090 0.000 2.376 38 L HA 0.097 4.438 4.340 0.002 0.000 0.250 38 L C -1.564 175.266 176.870 -0.067 0.000 1.335 38 L CA 0.423 55.204 54.840 -0.099 0.000 1.214 38 L CB -0.235 41.734 42.059 -0.151 0.000 1.395 38 L HN 0.170 nan 8.230 nan 0.000 0.424 39 D N 2.604 123.008 120.400 0.007 0.000 2.688 39 D HA 0.240 4.881 4.640 0.002 0.000 0.210 39 D C -0.733 175.596 176.300 0.049 0.000 1.333 39 D CA -0.501 53.548 54.000 0.081 0.000 0.920 39 D CB 0.999 41.895 40.800 0.159 0.000 1.554 39 D HN 0.090 nan 8.370 nan 0.000 0.579 50 G N 0.176 108.906 108.800 -0.117 0.000 2.488 50 G HA2 0.677 4.638 3.960 0.002 0.000 0.318 50 G HA3 0.677 4.638 3.960 0.002 0.000 0.318 50 G C 0.246 174.889 174.900 -0.430 0.000 1.188 50 G CA -0.902 43.944 45.100 -0.424 0.000 0.944 50 G HN 0.726 nan 8.290 nan 0.000 0.495 51 R N -1.245 118.833 120.500 -0.705 0.000 2.522 51 R HA 0.236 4.576 4.340 0.002 0.000 0.373 51 R C -1.195 174.984 176.300 -0.201 0.000 1.062 51 R CA -0.822 55.090 56.100 -0.313 0.000 1.167 51 R CB -1.211 28.984 30.300 -0.175 0.000 1.378 51 R HN 0.402 nan 8.270 nan 0.000 0.662 52 Y N 1.082 121.431 120.300 0.081 0.000 2.281 52 Y HA 0.475 5.026 4.550 0.001 0.000 0.337 52 Y C 0.490 176.477 175.900 0.144 0.000 1.304 52 Y CA -0.705 57.424 58.100 0.049 0.000 1.465 52 Y CB 0.416 38.864 38.460 -0.020 0.000 1.350 52 Y HN 0.260 nan 8.280 nan 0.000 0.575 53 Y N -2.751 117.662 120.300 0.188 0.000 2.544 53 Y HA 0.766 5.317 4.550 0.002 0.000 0.342 53 Y C -1.899 174.040 175.900 0.066 0.000 1.062 53 Y CA -1.829 56.337 58.100 0.111 0.000 1.023 53 Y CB 0.635 39.148 38.460 0.088 0.000 1.308 53 Y HN 0.326 nan 8.280 nan 0.000 0.457 54 V N 2.377 122.403 119.914 0.187 0.000 2.513 54 V HA 0.436 4.557 4.120 0.002 0.000 0.299 54 V C -0.041 176.140 176.094 0.145 0.000 1.035 54 V CA -0.152 62.195 62.300 0.078 0.000 0.889 54 V CB 1.534 33.381 31.823 0.039 0.000 0.988 54 V HN 1.097 nan 8.190 nan 0.000 0.440 55 T N 1.583 116.186 114.554 0.082 0.000 3.026 55 T HA 0.167 4.518 4.350 0.002 0.000 0.245 55 T C 1.436 176.155 174.700 0.033 0.000 1.004 55 T CA 0.485 62.636 62.100 0.084 0.000 1.069 55 T CB 0.152 69.051 68.868 0.052 0.000 1.005 55 T HN 0.681 nan 8.240 nan 0.000 0.472 56 R N 0.974 121.472 120.500 -0.003 0.000 3.692 56 R HA -0.325 4.016 4.340 0.002 0.000 0.302 56 R C 1.162 177.445 176.300 -0.027 0.000 0.595 56 R CA 2.219 58.305 56.100 -0.023 0.000 1.154 56 R CB -1.549 28.734 30.300 -0.028 0.000 0.832 56 R HN 0.424 nan 8.270 nan 0.000 0.575 57 N N 1.166 119.852 118.700 -0.022 0.000 2.461 57 N HA -0.076 4.665 4.740 0.002 0.000 0.188 57 N C -0.684 174.812 175.510 -0.022 0.000 1.134 57 N CA 1.109 54.138 53.050 -0.036 0.000 0.878 57 N CB 0.137 38.601 38.487 -0.040 0.000 0.972 57 N HN 0.380 nan 8.380 nan 0.000 0.456 58 D N -0.636 119.769 120.400 0.007 0.000 2.981 58 D HA -0.129 4.512 4.640 0.002 0.000 0.223 58 D C -0.011 176.326 176.300 0.061 0.000 1.151 58 D CA 0.794 54.817 54.000 0.038 0.000 0.827 58 D CB -1.369 39.446 40.800 0.024 0.000 1.101 58 D HN 0.278 nan 8.370 nan 0.000 0.426 59 S N -1.758 113.979 115.700 0.062 0.000 2.546 59 S HA 0.091 4.562 4.470 0.002 0.000 0.282 59 S C 0.209 174.871 174.600 0.104 0.000 1.074 59 S CA -0.179 58.070 58.200 0.083 0.000 1.254 59 S CB 1.162 64.406 63.200 0.074 0.000 1.103 59 S HN 0.103 nan 8.310 nan 0.000 0.589 60 S N 2.248 118.002 115.700 0.090 0.000 2.520 60 S HA 0.600 5.071 4.470 0.002 0.000 0.324 60 S C -0.995 173.663 174.600 0.097 0.000 1.069 60 S CA -0.387 57.877 58.200 0.106 0.000 1.121 60 S CB 1.319 64.568 63.200 0.081 0.000 0.971 60 S HN 0.289 nan 8.310 nan 0.000 0.463 61 L N 4.724 126.012 121.223 0.108 0.000 2.309 61 L HA 0.652 4.992 4.340 0.002 0.000 0.282 61 L C -1.082 175.864 176.870 0.126 0.000 1.036 61 L CA -0.295 54.620 54.840 0.125 0.000 0.806 61 L CB 0.870 42.999 42.059 0.117 0.000 1.220 61 L HN 0.590 nan 8.230 nan 0.000 0.429 62 I N 5.027 125.690 120.570 0.154 0.000 2.439 62 I HA 0.484 4.655 4.170 0.002 0.000 0.283 62 I C -0.414 175.818 176.117 0.191 0.000 1.023 62 I CA -0.536 60.859 61.300 0.159 0.000 1.100 62 I CB 1.801 39.889 38.000 0.147 0.000 1.238 62 I HN 0.712 nan 8.210 nan 0.000 0.445 63 A N 8.013 130.935 122.820 0.169 0.000 2.280 63 A HA 0.765 5.086 4.320 0.002 0.000 0.320 63 A C -0.515 177.162 177.584 0.154 0.000 1.366 63 A CA -0.305 51.839 52.037 0.177 0.000 0.938 63 A CB -0.125 18.941 19.000 0.110 0.000 1.157 63 A HN 0.596 nan 8.150 nan 0.000 0.536 64 I N 2.225 122.905 120.570 0.185 0.000 2.392 64 I HA 0.545 4.716 4.170 0.002 0.000 0.295 64 I C 0.584 176.780 176.117 0.131 0.000 0.985 64 I CA -0.321 61.093 61.300 0.190 0.000 1.221 64 I CB 1.285 39.433 38.000 0.247 0.000 1.366 64 I HN 0.619 nan 8.210 nan 0.000 0.467 65 R N 6.832 127.390 120.500 0.097 0.000 2.532 65 R HA 0.605 4.946 4.340 0.002 0.000 0.297 65 R C -1.938 174.376 176.300 0.023 0.000 0.984 65 R CA -0.570 55.534 56.100 0.007 0.000 0.884 65 R CB 1.317 31.580 30.300 -0.061 0.000 1.182 65 R HN 0.700 nan 8.270 nan 0.000 0.442 66 L N 2.652 123.876 121.223 0.000 0.000 2.344 66 L HA 0.734 5.075 4.340 0.002 0.000 0.272 66 L C 0.854 177.707 176.870 -0.028 0.000 1.035 66 L CA -0.778 54.066 54.840 0.007 0.000 0.807 66 L CB 1.925 44.013 42.059 0.048 0.000 1.237 66 L HN 0.809 nan 8.230 nan 0.000 0.442 71 P HA 0.265 nan 4.420 nan 0.000 0.277 71 P C 0.981 178.245 177.300 -0.059 0.000 1.617 71 P CA 0.032 63.085 63.100 -0.079 0.000 0.829 71 P CB -0.182 31.475 31.700 -0.071 0.000 1.774 72 L N -0.000 121.192 121.223 -0.052 0.000 3.497 72 L HA -0.349 3.991 4.340 0.002 0.000 0.054 72 L C 1.319 178.175 176.870 -0.023 0.000 4.400 72 L CA 2.702 57.533 54.840 -0.014 0.000 0.545 72 L CB -1.261 40.801 42.059 0.006 0.000 3.530 72 L HN 0.304 nan 8.230 nan 0.000 0.785 73 E N -0.534 119.651 120.200 -0.025 0.000 2.403 73 E HA 0.131 4.481 4.350 0.002 0.000 0.187 73 E C 1.446 178.026 176.600 -0.034 0.000 1.073 73 E CA 0.808 57.195 56.400 -0.020 0.000 0.888 73 E CB 0.452 30.146 29.700 -0.010 0.000 1.035 73 E HN 0.544 nan 8.360 nan 0.000 0.471 74 S N -0.065 115.598 115.700 -0.063 0.000 2.497 74 S HA 0.333 4.803 4.470 0.002 0.000 0.218 74 S C 0.996 175.541 174.600 -0.091 0.000 1.023 74 S CA 0.697 58.851 58.200 -0.077 0.000 0.913 74 S CB -0.056 63.083 63.200 -0.102 0.000 0.800 74 S HN 0.611 nan 8.310 nan 0.000 0.505 75 G N 0.412 109.145 108.800 -0.110 0.000 2.693 75 G HA2 -0.192 3.769 3.960 0.002 0.000 0.226 75 G HA3 -0.192 3.769 3.960 0.002 0.000 0.226 75 G C -0.570 174.222 174.900 -0.179 0.000 1.354 75 G CA -0.253 44.803 45.100 -0.074 0.000 0.873 75 G HN 0.400 nan 8.290 nan 0.000 0.562 76 F N -0.194 119.760 119.950 0.007 0.000 2.575 76 F HA 0.782 5.310 4.527 0.002 0.000 0.330 76 F C 1.026 176.852 175.800 0.043 0.000 1.056 76 F CA -0.948 57.071 58.000 0.031 0.000 0.964 76 F CB 2.023 41.051 39.000 0.046 0.000 1.258 76 F HN 0.258 nan 8.300 nan 0.000 0.484 77 R N 2.894 123.595 120.500 0.336 0.000 2.868 77 R HA 0.335 4.676 4.340 0.002 0.000 0.289 77 R C -1.449 175.110 176.300 0.433 0.000 1.443 77 R CA -0.506 55.743 56.100 0.248 0.000 1.651 77 R CB -0.012 30.260 30.300 -0.047 0.000 1.242 77 R HN 0.451 nan 8.270 nan 0.000 0.621 78 L N 0.441 121.884 121.223 0.366 0.000 2.439 78 L HA 0.396 4.737 4.340 0.002 0.000 0.269 78 L C 0.547 177.570 176.870 0.256 0.000 1.179 78 L CA -0.032 54.959 54.840 0.251 0.000 0.828 78 L CB 0.804 42.914 42.059 0.085 0.000 1.106 78 L HN -0.001 nan 8.230 nan 0.000 0.467 79 V N 1.079 121.111 119.914 0.196 0.000 3.036 79 V HA 0.913 5.034 4.120 0.002 0.000 0.288 79 V C -0.698 175.451 176.094 0.091 0.000 1.407 79 V CA 0.309 62.670 62.300 0.102 0.000 0.983 79 V CB 1.930 33.827 31.823 0.123 0.000 1.128 79 V HN 0.900 nan 8.190 nan 0.000 0.439 80 G N 3.336 112.154 108.800 0.030 0.000 2.601 80 G HA2 0.979 4.940 3.960 0.002 0.000 0.291 80 G HA3 0.979 4.940 3.960 0.002 0.000 0.291 80 G C -1.220 173.662 174.900 -0.030 0.000 1.456 80 G CA 0.001 45.109 45.100 0.013 0.000 0.804 80 G HN 1.893 nan 8.290 nan 0.000 0.499 81 A N 0.120 122.875 122.820 -0.109 0.000 2.589 81 A HA 0.793 5.114 4.320 0.002 0.000 0.296 81 A C -0.524 176.939 177.584 -0.201 0.000 1.062 81 A CA -0.562 51.409 52.037 -0.110 0.000 0.686 81 A CB 0.739 19.690 19.000 -0.081 0.000 1.282 81 A HN 2.003 nan 8.150 nan 0.000 0.404 82 H N -0.452 118.583 119.070 -0.059 0.000 2.679 82 H HA 0.544 5.101 4.556 0.002 0.000 0.369 82 H C 1.140 176.500 175.328 0.053 0.000 1.178 82 H CA 0.360 56.429 56.048 0.035 0.000 1.419 82 H CB 0.527 30.424 29.762 0.225 0.000 1.458 82 H HN 0.592 nan 8.280 nan 0.000 0.605 83 T N -1.920 112.744 114.554 0.184 0.000 3.033 83 T HA -0.035 4.316 4.350 0.002 0.000 0.248 83 T C 0.563 175.366 174.700 0.171 0.000 1.040 83 T CA 0.171 62.349 62.100 0.130 0.000 1.133 83 T CB -0.331 68.612 68.868 0.126 0.000 0.895 83 T HN 0.819 nan 8.240 nan 0.000 0.465 84 D N 2.671 123.244 120.400 0.288 0.000 2.360 84 D HA 0.338 4.979 4.640 0.002 0.000 0.242 84 D C -0.292 176.168 176.300 0.267 0.000 1.184 84 D CA -0.278 53.880 54.000 0.264 0.000 0.930 84 D CB 1.144 42.130 40.800 0.310 0.000 1.161 84 D HN 0.503 nan 8.370 nan 0.000 0.447 85 S N -1.181 114.623 115.700 0.174 0.000 2.536 85 S HA 0.482 4.953 4.470 0.002 0.000 0.271 85 S C -3.112 171.503 174.600 0.025 0.000 1.134 85 S CA -1.480 56.761 58.200 0.068 0.000 0.897 85 S CB 1.476 64.695 63.200 0.033 0.000 1.094 85 S HN 0.204 nan 8.310 nan 0.000 0.473 86 P HA 0.168 nan 4.420 nan 0.000 0.255 86 P C -0.020 177.271 177.300 -0.017 0.000 1.173 86 P CA 0.095 63.103 63.100 -0.152 0.000 0.780 86 P CB -0.638 30.880 31.700 -0.304 0.000 0.758 87 C N 2.318 121.662 119.300 0.073 0.000 3.335 87 C HA 0.634 5.095 4.460 0.002 0.000 0.356 87 C C -1.115 173.890 174.990 0.025 0.000 1.570 87 C CA -1.110 57.926 59.018 0.031 0.000 1.271 87 C CB 0.386 28.126 27.740 -0.000 0.000 1.873 87 C HN 0.195 nan 8.230 nan 0.000 0.439 88 L N 2.132 123.326 121.223 -0.048 0.000 2.272 88 L HA 0.557 4.898 4.340 0.002 0.000 0.284 88 L C 0.388 177.179 176.870 -0.133 0.000 1.045 88 L CA 0.236 55.028 54.840 -0.080 0.000 0.842 88 L CB 0.235 42.228 42.059 -0.109 0.000 1.224 88 L HN 0.724 nan 8.230 nan 0.000 0.430 89 R N 2.520 122.938 120.500 -0.136 0.000 2.298 89 R HA 0.459 4.800 4.340 0.002 0.000 0.310 89 R C -0.841 175.362 176.300 -0.161 0.000 1.068 89 R CA -0.397 55.573 56.100 -0.217 0.000 0.957 89 R CB 0.649 30.744 30.300 -0.340 0.000 1.003 89 R HN 0.359 nan 8.270 nan 0.000 0.454 90 V N 5.227 125.059 119.914 -0.137 0.000 2.637 90 V HA 0.075 4.195 4.120 0.002 0.000 0.296 90 V C 0.730 176.787 176.094 -0.062 0.000 1.046 90 V CA -0.152 62.101 62.300 -0.079 0.000 1.066 90 V CB 0.647 32.455 31.823 -0.026 0.000 0.968 90 V HN 0.773 nan 8.190 nan 0.000 0.483 91 K N 4.983 125.359 120.400 -0.041 0.000 2.187 91 K HA 0.156 4.477 4.320 0.002 0.000 0.247 91 K C -1.478 175.118 176.600 -0.007 0.000 1.019 91 K CA -1.013 55.257 56.287 -0.029 0.000 0.893 91 K CB 0.015 32.505 32.500 -0.015 0.000 1.025 91 K HN 0.374 nan 8.250 nan 0.000 0.500 92 P HA -0.215 nan 4.420 nan 0.000 0.209 92 P C -0.355 176.958 177.300 0.022 0.000 1.167 92 P CA 1.542 64.651 63.100 0.015 0.000 0.941 92 P CB 0.192 31.901 31.700 0.014 0.000 0.787 93 N N -1.433 117.279 118.700 0.020 0.000 2.750 93 N HA 0.177 4.918 4.740 0.002 0.000 0.253 93 N C -2.579 172.943 175.510 0.020 0.000 1.408 93 N CA -0.673 52.394 53.050 0.029 0.000 0.780 93 N CB 1.304 39.794 38.487 0.005 0.000 1.191 93 N HN 0.152 nan 8.380 nan 0.000 0.511 94 P HA 0.238 nan 4.420 nan 0.000 0.205 94 P C -0.565 176.763 177.300 0.048 0.000 1.858 94 P CA -0.189 62.929 63.100 0.031 0.000 0.998 94 P CB 0.179 31.895 31.700 0.026 0.000 1.875 95 E N 1.811 122.034 120.200 0.039 0.000 2.029 95 E HA 0.175 4.526 4.350 0.002 0.000 0.276 95 E C 0.128 176.751 176.600 0.039 0.000 1.163 95 E CA 0.001 56.432 56.400 0.052 0.000 0.909 95 E CB 0.588 30.303 29.700 0.025 0.000 1.046 95 E HN 0.474 nan 8.360 nan 0.000 0.406 96 I N 2.143 122.746 120.570 0.056 0.000 2.371 96 I HA 0.257 4.428 4.170 0.002 0.000 0.282 96 I C 0.085 176.240 176.117 0.063 0.000 1.031 96 I CA -0.672 60.659 61.300 0.051 0.000 1.180 96 I CB 1.358 39.390 38.000 0.053 0.000 1.336 96 I HN 0.274 nan 8.210 nan 0.000 0.467 97 A N 7.559 130.407 122.820 0.046 0.000 2.341 97 A HA 0.661 4.982 4.320 0.002 0.000 0.326 97 A C -0.070 177.528 177.584 0.024 0.000 1.402 97 A CA -0.465 51.596 52.037 0.040 0.000 0.957 97 A CB 0.147 19.160 19.000 0.021 0.000 1.151 97 A HN 0.720 nan 8.150 nan 0.000 0.533 98 R N 2.445 122.973 120.500 0.046 0.000 2.561 98 R HA 0.373 4.714 4.340 0.002 0.000 0.297 98 R C -0.458 175.816 176.300 -0.043 0.000 0.969 98 R CA -0.848 55.270 56.100 0.030 0.000 0.879 98 R CB 1.168 31.518 30.300 0.084 0.000 1.178 98 R HN 0.788 nan 8.270 nan 0.000 0.445 99 N N 1.257 119.870 118.700 -0.144 0.000 2.714 99 N HA -0.215 4.525 4.740 0.002 0.000 0.250 99 N C 0.636 175.643 175.510 -0.838 0.000 1.117 99 N CA 1.564 54.398 53.050 -0.360 0.000 0.719 99 N CB -1.009 37.361 38.487 -0.195 0.000 1.081 99 N HN 1.128 nan 8.380 nan 0.000 0.557 100 G N -1.857 106.629 108.800 -0.524 0.000 2.179 100 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 100 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 100 G C -0.044 174.615 174.900 -0.401 0.000 0.977 100 G CA 0.390 45.208 45.100 -0.471 0.000 0.641 100 G HN 0.447 nan 8.290 nan 0.000 0.533 101 F N -0.096 119.858 119.950 0.007 0.000 2.436 101 F HA 0.683 5.211 4.527 0.001 0.000 0.340 101 F C 0.593 176.400 175.800 0.012 0.000 1.113 101 F CA -1.209 56.794 58.000 0.006 0.000 1.022 101 F CB 1.656 40.660 39.000 0.007 0.000 1.128 101 F HN 0.023 nan 8.300 nan 0.000 0.466 102 L N 3.753 125.089 121.223 0.189 0.000 2.276 102 L HA 0.397 4.738 4.340 0.002 0.000 0.286 102 L C -0.678 176.268 176.870 0.126 0.000 1.061 102 L CA -0.100 54.813 54.840 0.123 0.000 0.807 102 L CB 0.948 43.059 42.059 0.086 0.000 1.177 102 L HN 0.701 nan 8.230 nan 0.000 0.429 103 Q N 4.735 124.607 119.800 0.120 0.000 2.433 103 Q HA 0.582 4.922 4.340 0.002 0.000 0.279 103 Q C -1.515 174.554 176.000 0.116 0.000 1.105 103 Q CA -0.858 55.015 55.803 0.116 0.000 0.815 103 Q CB 3.061 31.857 28.738 0.095 0.000 1.403 103 Q HN 0.556 nan 8.270 nan 0.000 0.435 104 L N 1.233 122.531 121.223 0.125 0.000 2.345 104 L HA 0.471 4.812 4.340 0.002 0.000 0.274 104 L C 0.368 177.261 176.870 0.038 0.000 0.999 104 L CA -0.803 54.096 54.840 0.099 0.000 0.849 104 L CB 1.600 43.747 42.059 0.148 0.000 1.220 104 L HN 0.723 nan 8.230 nan 0.000 0.422 105 G N 2.658 111.473 108.800 0.024 0.000 2.353 105 G HA2 0.366 4.327 3.960 0.002 0.000 0.239 105 G HA3 0.366 4.327 3.960 0.002 0.000 0.239 105 G C -0.116 174.769 174.900 -0.025 0.000 1.295 105 G CA -0.123 44.976 45.100 -0.002 0.000 0.884 105 G HN 0.437 nan 8.290 nan 0.000 0.537 106 V N 0.120 120.008 119.914 -0.043 0.000 2.769 106 V HA 0.655 4.776 4.120 0.002 0.000 0.312 106 V C -0.260 175.804 176.094 -0.050 0.000 1.061 106 V CA -1.391 60.871 62.300 -0.064 0.000 0.931 106 V CB 2.064 33.830 31.823 -0.094 0.000 1.010 106 V HN 0.753 nan 8.190 nan 0.000 0.433 107 E N 1.500 121.669 120.200 -0.053 0.000 2.266 107 E HA 0.459 4.810 4.350 0.002 0.000 0.277 107 E C -0.708 175.890 176.600 -0.004 0.000 1.018 107 E CA -0.821 55.563 56.400 -0.026 0.000 0.840 107 E CB 2.192 31.873 29.700 -0.031 0.000 1.082 107 E HN 0.636 nan 8.360 nan 0.000 0.395 108 V N 4.113 124.032 119.914 0.008 0.000 2.055 108 V HA -0.036 4.085 4.120 0.002 0.000 0.248 108 V C -0.373 175.741 176.094 0.032 0.000 1.476 108 V CA -0.124 62.183 62.300 0.010 0.000 1.417 108 V CB -1.607 30.215 31.823 -0.001 0.000 1.465 108 V HN 0.520 nan 8.190 nan 0.000 0.502 109 Y N 3.618 123.868 120.300 -0.083 0.000 2.402 109 Y HA 0.508 5.059 4.550 0.002 0.000 0.333 109 Y C 1.100 176.948 175.900 -0.086 0.000 1.076 109 Y CA 1.260 59.306 58.100 -0.090 0.000 1.299 109 Y CB 0.434 38.821 38.460 -0.122 0.000 1.197 109 Y HN 0.762 nan 8.280 nan 0.000 0.517 110 G N 3.717 112.144 108.800 -0.622 0.000 2.498 110 G HA2 -0.175 3.786 3.960 0.002 0.000 0.251 110 G HA3 -0.175 3.786 3.960 0.002 0.000 0.251 110 G C 0.354 175.123 174.900 -0.218 0.000 1.170 110 G CA -0.373 44.416 45.100 -0.519 0.000 0.944 110 G HN 1.271 nan 8.290 nan 0.000 0.567 111 G N -0.452 108.266 108.800 -0.137 0.000 2.616 111 G HA2 0.703 4.664 3.960 0.002 0.000 0.268 111 G HA3 0.703 4.664 3.960 0.002 0.000 0.268 111 G C 0.862 175.771 174.900 0.015 0.000 1.213 111 G CA 1.305 46.456 45.100 0.085 0.000 0.926 111 G HN 1.935 nan 8.290 nan 0.000 0.523 112 A N -0.903 121.924 122.820 0.012 0.000 3.669 112 A HA 0.794 5.115 4.320 0.002 0.000 0.190 112 A C 0.569 178.118 177.584 -0.057 0.000 1.964 112 A CA 0.296 52.314 52.037 -0.031 0.000 1.580 112 A CB -0.651 18.314 19.000 -0.059 0.000 1.200 112 A HN 1.370 nan 8.150 nan 0.000 0.359 113 L N -3.727 117.385 121.223 -0.184 0.000 0.586 113 L HA -0.228 4.113 4.340 0.002 0.000 0.356 113 L C 0.523 177.262 176.870 -0.218 0.000 0.958 113 L CA 0.116 54.739 54.840 -0.361 0.000 1.223 113 L CB -0.807 41.154 42.059 -0.163 0.000 0.019 113 L HN 0.718 nan 8.230 nan 0.000 0.091 114 F N 0.388 120.442 119.950 0.173 0.000 2.100 114 F HA 0.308 4.835 4.527 -0.000 0.000 0.280 114 F C 1.692 177.781 175.800 0.482 0.000 1.276 114 F CA 0.761 58.937 58.000 0.294 0.000 1.109 114 F CB -0.712 38.321 39.000 0.056 0.000 0.982 114 F HN 0.580 nan 8.300 nan 0.000 0.506 115 A N 2.028 125.189 122.820 0.569 0.000 2.526 115 A HA 0.150 4.471 4.320 0.002 0.000 0.267 115 A C -1.468 176.265 177.584 0.250 0.000 1.095 115 A CA -0.968 51.307 52.037 0.396 0.000 0.775 115 A CB -1.057 18.086 19.000 0.238 0.000 1.036 115 A HN 0.335 nan 8.150 nan 0.000 0.510 116 P HA -0.259 nan 4.420 nan 0.000 0.235 116 P C 0.174 177.581 177.300 0.180 0.000 1.024 116 P CA 1.840 65.010 63.100 0.117 0.000 1.059 116 P CB -0.464 31.243 31.700 0.011 0.000 0.714 117 W N -1.447 119.966 121.300 0.188 0.000 2.480 117 W HA 0.134 4.795 4.660 0.002 0.000 0.337 117 W C 1.143 177.946 176.519 0.473 0.000 1.201 117 W CA 0.787 58.314 57.345 0.303 0.000 1.309 117 W CB -0.769 28.889 29.460 0.331 0.000 1.168 117 W HN 0.052 nan 8.180 nan 0.000 0.566 118 F N -0.921 119.179 119.950 0.251 0.000 2.183 118 F HA -0.366 4.161 4.527 0.001 0.000 0.318 118 F C 0.774 176.633 175.800 0.099 0.000 0.351 118 F CA 0.398 58.490 58.000 0.153 0.000 0.912 118 F CB -1.672 37.416 39.000 0.146 0.000 4.135 118 F HN 0.501 nan 8.300 nan 0.000 0.137 119 D N -0.887 119.707 120.400 0.323 0.000 10.890 119 D HA -0.149 4.492 4.640 0.002 0.000 0.359 119 D C 0.695 177.067 176.300 0.121 0.000 3.118 119 D CA 0.689 54.798 54.000 0.182 0.000 2.613 119 D CB -0.161 40.728 40.800 0.150 0.000 1.178 119 D HN 0.457 nan 8.370 nan 0.000 0.941 120 R N 0.803 121.360 120.500 0.094 0.000 2.070 120 R HA -0.070 4.271 4.340 0.002 0.000 0.233 120 R C -0.038 176.320 176.300 0.096 0.000 1.137 120 R CA 1.476 57.624 56.100 0.078 0.000 0.945 120 R CB -0.660 29.679 30.300 0.064 0.000 0.845 120 R HN 0.661 nan 8.270 nan 0.000 0.430 121 D N -0.294 120.161 120.400 0.091 0.000 10.484 121 D HA -0.177 4.464 4.640 0.002 0.000 0.318 121 D C -0.665 175.749 176.300 0.191 0.000 3.002 121 D CA 0.739 54.802 54.000 0.104 0.000 2.679 121 D CB -0.141 40.736 40.800 0.128 0.000 1.149 121 D HN 0.103 nan 8.370 nan 0.000 0.891 122 L N 0.641 121.931 121.223 0.111 0.000 2.513 122 L HA 0.416 4.757 4.340 0.002 0.000 0.261 122 L C -0.782 176.076 176.870 -0.020 0.000 0.945 122 L CA -0.342 54.605 54.840 0.178 0.000 0.848 122 L CB 2.216 44.339 42.059 0.107 0.000 1.334 122 L HN 0.381 nan 8.230 nan 0.000 0.407 123 S N 4.993 120.740 115.700 0.079 0.000 2.548 123 S HA 0.762 5.233 4.470 0.002 0.000 0.277 123 S C -0.249 174.244 174.600 -0.178 0.000 1.315 123 S CA -0.405 57.759 58.200 -0.060 0.000 1.050 123 S CB 0.465 63.867 63.200 0.337 0.000 0.918 123 S HN 0.556 nan 8.310 nan 0.000 0.497 124 L N 0.665 121.436 121.223 -0.753 0.000 2.622 124 L HA 1.009 5.350 4.340 0.002 0.000 0.258 124 L C -0.752 175.393 176.870 -1.209 0.000 0.996 124 L CA -1.036 53.337 54.840 -0.778 0.000 0.858 124 L CB 1.255 43.106 42.059 -0.347 0.000 1.449 124 L HN 0.829 nan 8.230 nan 0.000 0.411 125 A N 0.276 122.720 122.820 -0.627 0.000 2.517 125 A HA 0.448 4.769 4.320 0.002 0.000 0.424 125 A C -0.358 177.282 177.584 0.093 0.000 0.763 125 A CA -0.255 51.637 52.037 -0.241 0.000 0.468 125 A CB -1.545 17.326 19.000 -0.215 0.000 2.184 125 A HN 1.870 nan 8.150 nan 0.000 0.527 126 G N -0.209 108.675 108.800 0.140 0.000 2.370 126 G HA2 0.555 4.516 3.960 0.002 0.000 0.272 126 G HA3 0.555 4.516 3.960 0.002 0.000 0.272 126 G C -0.052 174.954 174.900 0.177 0.000 1.208 126 G CA 0.220 45.405 45.100 0.142 0.000 0.856 126 G HN 0.912 nan 8.290 nan 0.000 0.500 127 R N 2.533 123.110 120.500 0.129 0.000 2.343 127 R HA 0.415 4.756 4.340 0.002 0.000 0.320 127 R C -0.884 175.412 176.300 -0.007 0.000 0.956 127 R CA -0.599 55.532 56.100 0.051 0.000 0.836 127 R CB 1.463 31.767 30.300 0.006 0.000 1.151 127 R HN 0.293 nan 8.270 nan 0.000 0.450 128 V N 5.556 125.443 119.914 -0.046 0.000 2.356 128 V HA 0.096 4.217 4.120 0.002 0.000 0.258 128 V C 0.730 176.733 176.094 -0.152 0.000 1.065 128 V CA -0.336 61.914 62.300 -0.082 0.000 0.935 128 V CB 0.521 32.291 31.823 -0.089 0.000 1.061 128 V HN 0.952 nan 8.190 nan 0.000 0.484 129 T N 1.551 116.040 114.554 -0.108 0.000 2.754 129 T HA 0.379 4.730 4.350 0.002 0.000 0.286 129 T C 0.027 174.643 174.700 -0.140 0.000 0.997 129 T CA -0.452 61.580 62.100 -0.114 0.000 0.982 129 T CB 0.352 69.222 68.868 0.004 0.000 1.027 129 T HN 0.206 nan 8.240 nan 0.000 0.529 130 F N 1.454 121.405 119.950 0.002 0.000 2.685 130 F HA 0.361 4.889 4.527 0.002 0.000 0.349 130 F C 1.726 177.527 175.800 0.002 0.000 1.294 130 F CA -0.006 57.996 58.000 0.003 0.000 1.201 130 F CB -0.674 38.328 39.000 0.004 0.000 1.615 130 F HN 0.597 nan 8.300 nan 0.000 0.674 131 R N 1.386 121.951 120.500 0.107 0.000 2.531 131 R HA 0.261 4.602 4.340 0.002 0.000 0.093 131 R C 0.049 176.366 176.300 0.028 0.000 0.512 131 R CA 0.493 56.636 56.100 0.072 0.000 0.739 131 R CB -0.361 29.978 30.300 0.066 0.000 0.992 131 R HN 0.329 nan 8.270 nan 0.000 0.573 132 A N 1.485 124.308 122.820 0.004 0.000 2.578 132 A HA -0.225 4.096 4.320 0.002 0.000 0.298 132 A C -0.763 176.810 177.584 -0.018 0.000 1.472 132 A CA 1.444 53.471 52.037 -0.017 0.000 0.734 132 A CB -1.622 17.373 19.000 -0.009 0.000 1.091 132 A HN 0.568 nan 8.150 nan 0.000 0.426 133 N N 0.186 118.872 118.700 -0.024 0.000 2.425 133 N HA 0.529 5.270 4.740 0.002 0.000 0.289 133 N C -0.256 175.241 175.510 -0.021 0.000 1.074 133 N CA 0.412 53.453 53.050 -0.015 0.000 0.905 133 N CB 1.833 40.321 38.487 0.001 0.000 1.586 133 N HN 0.869 nan 8.380 nan 0.000 0.490 134 G N 1.841 110.631 108.800 -0.016 0.000 2.356 134 G HA2 0.522 4.483 3.960 0.002 0.000 0.322 134 G HA3 0.522 4.483 3.960 0.002 0.000 0.322 134 G C -1.030 173.878 174.900 0.013 0.000 1.125 134 G CA -0.368 44.726 45.100 -0.009 0.000 0.885 134 G HN 0.613 nan 8.290 nan 0.000 0.467 135 K N 1.143 121.560 120.400 0.028 0.000 2.543 135 K HA 0.429 4.750 4.320 0.002 0.000 0.255 135 K C -0.997 175.645 176.600 0.070 0.000 0.934 135 K CA -0.789 55.525 56.287 0.045 0.000 0.810 135 K CB 1.655 34.178 32.500 0.038 0.000 1.315 135 K HN 0.453 nan 8.250 nan 0.000 0.433 136 L N 0.311 121.578 121.223 0.073 0.000 2.360 136 L HA 0.820 5.161 4.340 0.002 0.000 0.271 136 L C -0.466 176.455 176.870 0.084 0.000 1.057 136 L CA -0.380 54.513 54.840 0.089 0.000 0.803 136 L CB 1.356 43.448 42.059 0.055 0.000 1.207 136 L HN 0.622 nan 8.230 nan 0.000 0.445 137 E N 0.060 120.326 120.200 0.111 0.000 2.375 137 E HA 0.774 5.125 4.350 0.002 0.000 0.280 137 E C -1.239 175.414 176.600 0.088 0.000 0.972 137 E CA 0.083 56.541 56.400 0.097 0.000 0.782 137 E CB 2.048 31.818 29.700 0.117 0.000 1.229 137 E HN 0.994 nan 8.360 nan 0.000 0.439 138 S N 2.048 117.779 115.700 0.052 0.000 3.003 138 S HA 0.887 5.358 4.470 0.002 0.000 0.313 138 S C -0.970 173.655 174.600 0.041 0.000 1.230 138 S CA -0.512 57.706 58.200 0.030 0.000 0.977 138 S CB 0.946 64.125 63.200 -0.035 0.000 1.340 138 S HN 0.748 nan 8.310 nan 0.000 0.608 139 R N -0.026 120.491 120.500 0.028 0.000 0.970 139 R HA 0.093 4.434 4.340 0.002 0.000 0.431 139 R C -1.191 175.138 176.300 0.047 0.000 1.364 139 R CA 0.690 56.807 56.100 0.029 0.000 1.167 139 R CB -1.430 28.880 30.300 0.017 0.000 3.395 139 R HN 1.932 nan 8.270 nan 0.000 0.514 140 L N 1.860 123.108 121.223 0.042 0.000 0.602 140 L HA -0.111 4.230 4.340 0.002 0.000 0.358 140 L C -1.028 175.877 176.870 0.059 0.000 1.004 140 L CA 0.847 55.711 54.840 0.040 0.000 1.221 140 L CB -0.408 41.668 42.059 0.029 0.000 0.206 140 L HN 0.779 nan 8.230 nan 0.000 0.151 141 V N 4.794 124.734 119.914 0.043 0.000 2.470 141 V HA 0.313 4.434 4.120 0.002 0.000 0.276 141 V C 0.758 176.856 176.094 0.006 0.000 1.040 141 V CA 1.436 63.767 62.300 0.052 0.000 1.008 141 V CB 1.113 32.959 31.823 0.038 0.000 0.990 141 V HN 0.853 nan 8.190 nan 0.000 0.477 142 D N 4.654 125.056 120.400 0.003 0.000 2.449 142 D HA 0.278 4.919 4.640 0.002 0.000 0.255 142 D C -0.545 175.455 176.300 -0.499 0.000 1.121 142 D CA 0.210 54.040 54.000 -0.283 0.000 0.830 142 D CB 0.417 40.940 40.800 -0.462 0.000 1.280 142 D HN 0.529 nan 8.370 nan 0.000 0.522 143 F N 0.374 120.321 119.950 -0.005 0.000 2.598 143 F HA 0.687 5.215 4.527 0.001 0.000 0.327 143 F C 0.174 175.955 175.800 -0.032 0.000 1.057 143 F CA -0.896 57.094 58.000 -0.017 0.000 0.957 143 F CB 1.710 40.702 39.000 -0.013 0.000 1.278 143 F HN -0.499 nan 8.300 nan 0.000 0.484 144 R N 0.438 121.024 120.500 0.142 0.000 2.664 144 R HA 0.363 4.704 4.340 0.002 0.000 0.266 144 R C -1.780 174.510 176.300 -0.017 0.000 1.046 144 R CA -1.157 54.965 56.100 0.037 0.000 0.885 144 R CB 2.638 32.921 30.300 -0.027 0.000 1.254 144 R HN 0.590 nan 8.270 nan 0.000 0.465 145 K N 1.368 121.742 120.400 -0.043 0.000 2.464 145 K HA 0.462 4.783 4.320 0.002 0.000 0.252 145 K C -0.737 175.859 176.600 -0.005 0.000 1.000 145 K CA -0.318 55.906 56.287 -0.105 0.000 0.951 145 K CB 1.980 34.329 32.500 -0.251 0.000 1.183 145 K HN 0.583 nan 8.250 nan 0.000 0.445 146 A N 3.499 126.308 122.820 -0.017 0.000 2.322 146 A HA 0.570 4.891 4.320 0.002 0.000 0.269 146 A C -0.472 177.307 177.584 0.324 0.000 1.094 146 A CA -0.522 51.520 52.037 0.009 0.000 0.807 146 A CB 0.436 19.380 19.000 -0.094 0.000 1.047 146 A HN 0.802 nan 8.150 nan 0.000 0.487 147 I N -0.216 120.505 120.570 0.252 0.000 2.957 147 I HA 0.667 4.838 4.170 0.002 0.000 0.310 147 I C 0.395 176.576 176.117 0.106 0.000 1.063 147 I CA -0.846 60.615 61.300 0.269 0.000 1.033 147 I CB 2.008 40.117 38.000 0.182 0.000 1.230 147 I HN 0.756 nan 8.210 nan 0.000 0.447 148 A N 3.619 126.467 122.820 0.047 0.000 2.302 148 A HA 0.569 4.890 4.320 0.002 0.000 0.285 148 A C 0.213 177.794 177.584 -0.004 0.000 1.105 148 A CA 0.088 52.139 52.037 0.023 0.000 0.816 148 A CB 0.978 19.990 19.000 0.020 0.000 1.067 148 A HN 0.763 nan 8.150 nan 0.000 0.489 149 V N -0.816 119.100 119.914 0.003 0.000 3.629 149 V HA 0.188 4.308 4.120 0.002 0.000 0.194 149 V C 1.511 177.600 176.094 -0.008 0.000 1.343 149 V CA 0.154 62.452 62.300 -0.003 0.000 1.292 149 V CB -0.921 30.911 31.823 0.015 0.000 1.287 149 V HN 0.621 nan 8.190 nan 0.000 0.554 150 I N 1.526 122.097 120.570 0.000 0.000 2.546 150 I HA 0.052 4.223 4.170 0.002 0.000 0.255 150 I C -0.842 175.274 176.117 -0.002 0.000 1.163 150 I CA 0.768 62.067 61.300 -0.000 0.000 1.457 150 I CB -1.986 36.017 38.000 0.005 0.000 1.092 150 I HN 0.360 nan 8.210 nan 0.000 0.434 151 P HA -0.063 nan 4.420 nan 0.000 0.314 151 P C 0.021 177.315 177.300 -0.009 0.000 1.521 151 P CA 0.323 63.422 63.100 -0.001 0.000 0.754 151 P CB -0.786 30.917 31.700 0.005 0.000 1.692 152 N N -2.092 116.601 118.700 -0.013 0.000 2.615 152 N HA -0.233 4.508 4.740 0.002 0.000 0.167 152 N C -0.515 174.977 175.510 -0.029 0.000 0.858 152 N CA -0.056 52.983 53.050 -0.018 0.000 0.890 152 N CB -1.171 37.308 38.487 -0.013 0.000 0.837 152 N HN 0.028 nan 8.380 nan 0.000 0.671 153 L N 1.441 122.646 121.223 -0.030 0.000 2.628 153 L HA 0.052 4.393 4.340 0.002 0.000 0.274 153 L C 0.408 177.251 176.870 -0.046 0.000 1.209 153 L CA 0.423 55.240 54.840 -0.039 0.000 0.930 153 L CB -0.234 41.805 42.059 -0.033 0.000 1.183 153 L HN 0.372 nan 8.230 nan 0.000 0.492 167 I N 1.123 121.733 120.570 0.067 0.000 2.910 167 I HA 0.528 4.699 4.170 0.002 0.000 0.310 167 I C -0.340 175.852 176.117 0.124 0.000 1.043 167 I CA -0.859 60.490 61.300 0.081 0.000 1.053 167 I CB 1.280 39.315 38.000 0.057 0.000 1.242 167 I HN 0.331 nan 8.210 nan 0.000 0.452 168 N N 3.083 121.881 118.700 0.163 0.000 2.454 168 N HA -0.094 4.647 4.740 0.002 0.000 0.280 168 N C -1.036 174.565 175.510 0.152 0.000 1.515 168 N CA 0.653 53.840 53.050 0.229 0.000 0.892 168 N CB -0.666 38.002 38.487 0.302 0.000 0.892 168 N HN 0.896 nan 8.380 nan 0.000 0.475 169 A N 2.098 125.000 122.820 0.135 0.000 2.684 169 A HA 0.568 4.889 4.320 0.002 0.000 0.289 169 A C 0.888 178.518 177.584 0.077 0.000 1.139 169 A CA 0.606 52.696 52.037 0.089 0.000 0.793 169 A CB 1.038 20.081 19.000 0.070 0.000 1.334 169 A HN 0.738 nan 8.150 nan 0.000 0.408 170 Q N 2.040 121.876 119.800 0.059 0.000 1.868 170 Q HA -0.330 4.011 4.340 0.002 0.000 0.209 170 Q C 0.480 176.503 176.000 0.039 0.000 2.846 170 Q CA 2.505 58.331 55.803 0.038 0.000 0.366 170 Q CB -1.073 27.684 28.738 0.031 0.000 0.587 170 Q HN 1.005 nan 8.270 nan 0.000 0.453 171 N N 1.648 120.380 118.700 0.053 0.000 3.059 171 N HA -0.010 4.731 4.740 0.002 0.000 0.321 171 N C -0.089 175.474 175.510 0.090 0.000 1.224 171 N CA 1.323 54.407 53.050 0.057 0.000 1.197 171 N CB 0.715 39.237 38.487 0.059 0.000 1.453 171 N HN 0.526 nan 8.380 nan 0.000 0.544 172 E N -0.727 119.515 120.200 0.069 0.000 2.370 172 E HA 0.138 4.489 4.350 0.002 0.000 0.195 172 E C 1.153 177.609 176.600 -0.241 0.000 1.001 172 E CA -0.108 56.362 56.400 0.117 0.000 1.531 172 E CB 0.117 30.055 29.700 0.396 0.000 2.982 172 E HN 0.185 nan 8.360 nan 0.000 1.057 173 L N 1.396 122.488 121.223 -0.219 0.000 2.307 173 L HA 0.153 4.494 4.340 0.002 0.000 0.211 173 L C -1.782 174.930 176.870 -0.264 0.000 1.099 173 L CA -0.052 54.571 54.840 -0.362 0.000 0.816 173 L CB -0.660 41.273 42.059 -0.210 0.000 0.952 173 L HN -0.095 nan 8.230 nan 0.000 0.455 174 P HA 0.063 nan 4.420 nan 0.000 0.261 174 P C -2.376 174.879 177.300 -0.075 0.000 1.203 174 P CA -0.604 62.447 63.100 -0.082 0.000 0.767 174 P CB 0.155 31.839 31.700 -0.026 0.000 0.785 175 P HA 0.263 nan 4.420 nan 0.000 0.276 175 P C -0.298 177.057 177.300 0.091 0.000 1.252 175 P CA -0.405 62.703 63.100 0.014 0.000 0.802 175 P CB 0.713 32.455 31.700 0.070 0.000 1.035 176 I N 2.388 122.998 120.570 0.065 0.000 2.336 176 I HA 0.263 4.434 4.170 0.002 0.000 0.292 176 I C 0.630 176.761 176.117 0.023 0.000 0.991 176 I CA -0.485 60.839 61.300 0.040 0.000 1.227 176 I CB 0.758 38.718 38.000 -0.065 0.000 1.366 176 I HN 0.346 nan 8.210 nan 0.000 0.466 177 I N 7.201 127.766 120.570 -0.009 0.000 3.196 177 I HA 0.400 4.571 4.170 0.002 0.000 0.248 177 I C 0.734 176.754 176.117 -0.162 0.000 1.105 177 I CA 0.267 61.423 61.300 -0.239 0.000 1.482 177 I CB 0.533 38.360 38.000 -0.290 0.000 1.400 177 I HN 0.632 nan 8.210 nan 0.000 0.464 178 A N 0.543 123.334 122.820 -0.050 0.000 2.313 178 A HA 0.619 4.940 4.320 0.002 0.000 0.323 178 A C -0.680 176.944 177.584 0.066 0.000 1.133 178 A CA -0.355 51.674 52.037 -0.013 0.000 0.847 178 A CB 1.406 20.402 19.000 -0.008 0.000 1.308 178 A HN 0.361 nan 8.150 nan 0.000 0.475 179 Q N 0.822 120.666 119.800 0.072 0.000 3.761 179 Q HA 0.550 4.891 4.340 0.002 0.000 0.206 179 Q C -2.059 173.984 176.000 0.072 0.000 0.900 179 Q CA 0.130 56.019 55.803 0.143 0.000 0.737 179 Q CB 0.598 29.451 28.738 0.192 0.000 1.454 179 Q HN 0.760 nan 8.270 nan 0.000 0.448 180 L N 0.257 121.500 121.223 0.033 0.000 2.947 180 L HA 0.881 5.222 4.340 0.002 0.000 0.267 180 L C -1.828 175.035 176.870 -0.012 0.000 1.004 180 L CA -0.579 54.262 54.840 0.003 0.000 0.937 180 L CB 2.067 44.130 42.059 0.006 0.000 1.496 180 L HN 0.440 nan 8.230 nan 0.000 0.409 181 A N 0.639 123.447 122.820 -0.020 0.000 2.608 181 A HA 0.831 5.152 4.320 0.002 0.000 0.292 181 A C -2.579 174.994 177.584 -0.017 0.000 1.066 181 A CA -0.605 51.420 52.037 -0.020 0.000 0.676 181 A CB 1.185 20.163 19.000 -0.036 0.000 1.277 181 A HN 0.552 nan 8.150 nan 0.000 0.413 182 P HA 0.333 nan 4.420 nan 0.000 0.259 182 P C 0.723 178.023 177.300 -0.000 0.000 1.233 182 P CA 1.157 64.252 63.100 -0.008 0.000 0.827 182 P CB 0.946 32.640 31.700 -0.009 0.000 1.154 183 G N -0.228 108.571 108.800 -0.001 0.000 2.407 183 G HA2 -0.101 3.859 3.960 0.002 0.000 0.210 183 G HA3 -0.101 3.859 3.960 0.002 0.000 0.210 183 G C -0.166 174.734 174.900 0.000 0.000 1.015 183 G CA -0.293 44.808 45.100 0.002 0.000 0.807 183 G HN 0.434 nan 8.290 nan 0.000 0.539 204 A N 3.580 126.410 122.820 0.017 0.000 1.872 204 A HA 0.402 4.723 4.320 0.002 0.000 0.214 204 A C 0.867 178.459 177.584 0.013 0.000 1.187 204 A CA 1.486 53.531 52.037 0.013 0.000 0.614 204 A CB -0.809 18.198 19.000 0.012 0.000 0.826 204 A HN 1.368 nan 8.150 nan 0.000 0.442 205 D N -1.945 118.464 120.400 0.016 0.000 10.050 205 D HA -0.120 4.521 4.640 0.002 0.000 0.307 205 D C -0.480 175.823 176.300 0.006 0.000 2.837 205 D CA 0.685 54.694 54.000 0.015 0.000 2.563 205 D CB -0.508 40.304 40.800 0.020 0.000 1.087 205 D HN 0.417 nan 8.370 nan 0.000 0.825 206 V N 5.570 125.487 119.914 0.005 0.000 2.529 206 V HA 0.041 4.162 4.120 0.002 0.000 0.292 206 V C 2.187 178.267 176.094 -0.024 0.000 1.028 206 V CA -0.006 62.292 62.300 -0.004 0.000 1.074 206 V CB 0.978 32.806 31.823 0.008 0.000 0.958 206 V HN 0.645 nan 8.190 nan 0.000 0.481 207 V N 4.594 124.489 119.914 -0.032 0.000 2.352 207 V HA -0.390 3.731 4.120 0.002 0.000 0.242 207 V C 1.621 177.680 176.094 -0.058 0.000 1.032 207 V CA 3.423 65.695 62.300 -0.046 0.000 1.108 207 V CB -1.108 30.678 31.823 -0.061 0.000 0.838 207 V HN 1.023 nan 8.190 nan 0.000 0.488 208 L N -6.175 114.990 121.223 -0.097 0.000 1.315 208 L HA 0.396 4.737 4.340 0.002 0.000 0.105 208 L C 0.393 177.145 176.870 -0.197 0.000 1.415 208 L CA 0.680 55.449 54.840 -0.118 0.000 1.170 208 L CB -0.427 41.574 42.059 -0.096 0.000 2.420 208 L HN 0.300 nan 8.230 nan 0.000 0.465 209 D N 0.471 120.674 120.400 -0.327 0.000 3.229 209 D HA -0.266 4.375 4.640 0.002 0.000 0.214 209 D C -0.955 174.964 176.300 -0.635 0.000 1.556 209 D CA 2.672 56.285 54.000 -0.645 0.000 1.086 209 D CB -0.883 39.701 40.800 -0.360 0.000 0.676 209 D HN 0.539 nan 8.370 nan 0.000 0.791 210 Y N -0.077 120.240 120.300 0.027 0.000 2.686 210 Y HA 0.588 5.139 4.550 0.001 0.000 0.331 210 Y C -0.039 175.864 175.900 0.005 0.000 0.996 210 Y CA -0.450 57.658 58.100 0.014 0.000 1.293 210 Y CB 1.433 39.913 38.460 0.034 0.000 1.092 210 Y HN 0.231 nan 8.280 nan 0.000 0.524 211 E N 2.246 122.462 120.200 0.027 0.000 3.844 211 E HA 0.323 4.674 4.350 0.002 0.000 0.260 211 E C -1.258 175.273 176.600 -0.115 0.000 1.163 211 E CA 0.023 56.384 56.400 -0.065 0.000 1.261 211 E CB -0.082 29.542 29.700 -0.126 0.000 1.261 211 E HN 0.616 nan 8.360 nan 0.000 0.399 212 L N 1.121 122.299 121.223 -0.075 0.000 2.855 212 L HA 0.224 4.565 4.340 0.002 0.000 0.245 212 L C 1.085 177.940 176.870 -0.025 0.000 1.276 212 L CA 0.489 55.258 54.840 -0.119 0.000 1.118 212 L CB -1.135 40.892 42.059 -0.054 0.000 1.444 212 L HN 0.412 nan 8.230 nan 0.000 0.440 213 S N -0.216 115.481 115.700 -0.006 0.000 4.159 213 S HA -0.403 4.068 4.470 0.002 0.000 0.538 213 S C 0.635 175.393 174.600 0.263 0.000 1.709 213 S CA 2.155 60.423 58.200 0.113 0.000 4.084 213 S CB -0.941 62.388 63.200 0.216 0.000 1.097 213 S HN 0.487 nan 8.310 nan 0.000 0.454 214 F N -0.529 119.465 119.950 0.072 0.000 3.073 214 F HA 0.281 4.809 4.527 0.002 0.000 0.467 214 F C -0.995 174.832 175.800 0.046 0.000 0.741 214 F CA -0.543 57.470 58.000 0.021 0.000 1.267 214 F CB -0.610 38.384 39.000 -0.010 0.000 2.946 214 F HN 0.403 nan 8.300 nan 0.000 0.452 215 Y N 1.857 122.095 120.300 -0.104 0.000 2.334 215 Y HA 0.556 5.107 4.550 0.001 0.000 0.328 215 Y C 0.418 176.201 175.900 -0.196 0.000 1.130 215 Y CA -0.002 58.034 58.100 -0.106 0.000 1.163 215 Y CB 1.028 39.449 38.460 -0.067 0.000 1.207 215 Y HN 0.272 nan 8.280 nan 0.000 0.471 216 D N 0.171 120.365 120.400 -0.344 0.000 2.621 216 D HA 0.602 5.243 4.640 0.002 0.000 0.255 216 D C -1.167 174.937 176.300 -0.327 0.000 1.122 216 D CA -0.569 53.246 54.000 -0.307 0.000 1.096 216 D CB 1.524 42.147 40.800 -0.295 0.000 1.282 216 D HN 0.336 nan 8.370 nan 0.000 0.619 217 T N 0.648 115.038 114.554 -0.273 0.000 3.011 217 T HA 0.449 4.800 4.350 0.002 0.000 0.303 217 T C -1.344 173.252 174.700 -0.172 0.000 0.997 217 T CA -0.885 61.046 62.100 -0.281 0.000 1.007 217 T CB 1.459 70.112 68.868 -0.358 0.000 1.017 217 T HN 0.323 nan 8.240 nan 0.000 0.443 218 Q N 1.847 121.568 119.800 -0.131 0.000 2.413 218 Q HA 0.572 4.913 4.340 0.002 0.000 0.276 218 Q C -0.912 175.071 176.000 -0.028 0.000 1.099 218 Q CA -0.712 55.047 55.803 -0.073 0.000 0.814 218 Q CB 2.258 30.950 28.738 -0.076 0.000 1.379 218 Q HN 0.528 nan 8.270 nan 0.000 0.436 219 S N 1.184 116.881 115.700 -0.004 0.000 2.531 219 S HA 0.481 4.952 4.470 0.002 0.000 0.279 219 S C 0.696 175.307 174.600 0.019 0.000 1.305 219 S CA 0.449 58.664 58.200 0.025 0.000 1.058 219 S CB 0.405 63.629 63.200 0.041 0.000 0.899 219 S HN 0.733 nan 8.310 nan 0.000 0.493 220 A N 5.766 128.605 122.820 0.032 0.000 1.833 220 A HA 0.490 4.811 4.320 0.002 0.000 0.215 220 A C 1.434 179.034 177.584 0.026 0.000 1.275 220 A CA 0.702 52.754 52.037 0.026 0.000 0.602 220 A CB -1.640 17.381 19.000 0.034 0.000 0.929 220 A HN 2.005 nan 8.150 nan 0.000 0.462 221 A N -0.264 122.577 122.820 0.034 0.000 1.700 221 A HA 0.079 4.400 4.320 0.002 0.000 0.334 221 A C 0.564 178.167 177.584 0.031 0.000 0.978 221 A CA 0.678 52.736 52.037 0.034 0.000 1.490 221 A CB -1.828 17.197 19.000 0.042 0.000 0.700 221 A HN 1.551 nan 8.150 nan 0.000 0.210 222 V N 4.431 124.363 119.914 0.030 0.000 2.953 222 V HA 0.069 4.190 4.120 0.002 0.000 0.304 222 V C 1.208 177.328 176.094 0.043 0.000 1.138 222 V CA 0.591 62.912 62.300 0.035 0.000 1.266 222 V CB 0.658 32.500 31.823 0.031 0.000 0.923 222 V HN 0.920 nan 8.190 nan 0.000 0.505 223 V N 6.347 126.297 119.914 0.061 0.000 2.752 223 V HA 0.320 4.441 4.120 0.002 0.000 0.306 223 V C 0.918 177.049 176.094 0.061 0.000 1.099 223 V CA 1.137 63.480 62.300 0.073 0.000 1.240 223 V CB -0.057 31.854 31.823 0.146 0.000 0.887 223 V HN 1.188 nan 8.190 nan 0.000 0.499 224 G N 3.899 112.731 108.800 0.053 0.000 2.667 224 G HA2 0.620 4.581 3.960 0.002 0.000 0.298 224 G HA3 0.620 4.581 3.960 0.002 0.000 0.298 224 G C -1.149 173.778 174.900 0.045 0.000 1.377 224 G CA -1.084 44.043 45.100 0.044 0.000 0.964 224 G HN 0.638 nan 8.290 nan 0.000 0.493 225 L N 1.982 123.229 121.223 0.040 0.000 2.416 225 L HA 0.248 4.589 4.340 0.002 0.000 0.272 225 L C 0.268 177.160 176.870 0.037 0.000 1.161 225 L CA -0.508 54.356 54.840 0.041 0.000 0.845 225 L CB 0.458 42.541 42.059 0.039 0.000 1.119 225 L HN 0.450 nan 8.230 nan 0.000 0.464 226 N N 1.427 120.152 118.700 0.041 0.000 2.989 226 N HA 0.476 5.216 4.740 0.002 0.000 0.338 226 N C -0.922 174.603 175.510 0.025 0.000 1.369 226 N CA -0.754 52.314 53.050 0.031 0.000 0.794 226 N CB 0.641 39.149 38.487 0.035 0.000 1.359 226 N HN 0.528 nan 8.380 nan 0.000 0.609 227 D N -0.304 120.099 120.400 0.005 0.000 10.579 227 D HA -0.162 4.479 4.640 0.002 0.000 0.361 227 D C 0.486 176.727 176.300 -0.099 0.000 3.052 227 D CA 0.610 54.594 54.000 -0.027 0.000 2.480 227 D CB 0.095 40.911 40.800 0.027 0.000 1.162 227 D HN 0.706 nan 8.370 nan 0.000 0.997 228 E N -1.027 119.022 120.200 -0.251 0.000 2.072 228 E HA -0.093 4.258 4.350 0.002 0.000 0.191 228 E C 1.079 177.399 176.600 -0.467 0.000 0.985 228 E CA 1.256 57.379 56.400 -0.460 0.000 0.801 228 E CB 0.146 29.383 29.700 -0.771 0.000 0.750 228 E HN 0.396 nan 8.360 nan 0.000 0.452 229 F N -0.352 119.617 119.950 0.033 0.000 2.480 229 F HA 0.204 4.732 4.527 0.002 0.000 0.212 229 F C 0.991 176.814 175.800 0.038 0.000 1.113 229 F CA -0.732 57.289 58.000 0.035 0.000 0.970 229 F CB 0.063 39.088 39.000 0.042 0.000 1.177 229 F HN -0.092 nan 8.300 nan 0.000 0.663 230 I N -1.439 119.313 120.570 0.303 0.000 2.944 230 I HA 0.506 4.677 4.170 0.002 0.000 0.330 230 I C -0.189 176.035 176.117 0.179 0.000 1.482 230 I CA -0.483 60.920 61.300 0.172 0.000 0.880 230 I CB 0.475 38.546 38.000 0.118 0.000 1.728 230 I HN 0.202 nan 8.210 nan 0.000 0.561 231 A N 1.300 124.239 122.820 0.197 0.000 3.181 231 A HA 0.875 5.196 4.320 0.002 0.000 0.293 231 A C 0.785 178.449 177.584 0.132 0.000 1.346 231 A CA 0.173 52.322 52.037 0.188 0.000 1.018 231 A CB -0.843 18.290 19.000 0.222 0.000 1.093 231 A HN 1.043 nan 8.150 nan 0.000 0.629 232 G N -1.882 106.986 108.800 0.113 0.000 2.317 232 G HA2 0.597 4.558 3.960 0.002 0.000 0.445 232 G HA3 0.597 4.558 3.960 0.002 0.000 0.445 232 G C -0.578 174.367 174.900 0.075 0.000 1.486 232 G CA -0.114 45.042 45.100 0.093 0.000 0.991 232 G HN 1.700 nan 8.290 nan 0.000 0.660 233 A N 0.245 123.109 122.820 0.073 0.000 5.650 233 A HA 1.036 5.357 4.320 0.002 0.000 0.194 233 A C -0.173 177.452 177.584 0.068 0.000 0.895 233 A CA 0.705 52.782 52.037 0.065 0.000 0.804 233 A CB 0.243 19.280 19.000 0.063 0.000 2.103 233 A HN 2.296 nan 8.150 nan 0.000 1.022 234 R N -1.745 118.796 120.500 0.069 0.000 0.926 234 R HA -0.094 4.247 4.340 0.002 0.000 0.433 234 R C -0.438 175.877 176.300 0.025 0.000 1.365 234 R CA 0.836 56.972 56.100 0.059 0.000 1.133 234 R CB -1.536 28.806 30.300 0.070 0.000 3.323 234 R HN 1.232 nan 8.270 nan 0.000 0.520 235 L N 0.364 121.565 121.223 -0.036 0.000 3.260 235 L HA 0.186 4.527 4.340 0.002 0.000 0.171 235 L C 1.730 178.544 176.870 -0.093 0.000 1.315 235 L CA 0.294 55.106 54.840 -0.047 0.000 0.886 235 L CB -0.165 41.868 42.059 -0.043 0.000 1.431 235 L HN 0.688 nan 8.230 nan 0.000 0.583 236 D N 0.479 120.746 120.400 -0.221 0.000 2.129 236 D HA -0.176 4.465 4.640 0.002 0.000 0.220 236 D C 0.359 176.550 176.300 -0.183 0.000 0.988 236 D CA 1.372 55.253 54.000 -0.197 0.000 0.904 236 D CB -0.183 40.477 40.800 -0.233 0.000 1.018 236 D HN 0.600 nan 8.370 nan 0.000 0.444 237 N N -0.144 118.353 118.700 -0.338 0.000 2.677 237 N HA -0.236 4.504 4.740 0.002 0.000 0.249 237 N C -0.611 174.935 175.510 0.060 0.000 1.073 237 N CA 0.323 53.344 53.050 -0.048 0.000 0.737 237 N CB -2.124 36.383 38.487 0.034 0.000 0.999 237 N HN 0.241 nan 8.380 nan 0.000 0.543 238 L N 0.135 121.368 121.223 0.017 0.000 2.387 238 L HA 0.269 4.610 4.340 0.002 0.000 0.267 238 L C 0.718 177.539 176.870 -0.083 0.000 1.197 238 L CA -0.626 54.222 54.840 0.014 0.000 1.070 238 L CB -0.040 42.041 42.059 0.037 0.000 1.349 238 L HN 0.309 nan 8.230 nan 0.000 0.422 239 L N 0.232 121.374 121.223 -0.136 0.000 4.988 239 L HA -0.306 4.035 4.340 0.002 0.000 0.439 239 L C 1.088 177.922 176.870 -0.060 0.000 1.080 239 L CA 1.183 55.855 54.840 -0.279 0.000 1.018 239 L CB -1.427 40.170 42.059 -0.769 0.000 1.945 239 L HN 0.657 nan 8.230 nan 0.000 0.782 240 S N -1.591 114.144 115.700 0.059 0.000 2.593 240 S HA 0.381 4.852 4.470 0.002 0.000 0.269 240 S C 1.528 176.362 174.600 0.389 0.000 1.334 240 S CA 0.163 58.504 58.200 0.236 0.000 1.015 240 S CB 1.051 64.385 63.200 0.224 0.000 0.912 240 S HN 1.391 nan 8.310 nan 0.000 0.541 241 C N 3.125 122.698 119.300 0.454 0.000 5.885 241 C HA -0.254 4.207 4.460 0.002 0.000 0.328 241 C C 1.465 176.439 174.990 -0.028 0.000 2.429 241 C CA 1.860 60.985 59.018 0.178 0.000 2.193 241 C CB -2.877 25.015 27.740 0.253 0.000 3.232 241 C HN 1.074 nan 8.230 nan 0.000 0.264 242 H N 2.006 121.087 119.070 0.018 0.000 2.457 242 H HA 0.385 4.942 4.556 0.002 0.000 0.294 242 H C 2.136 177.433 175.328 -0.051 0.000 1.064 242 H CA 2.074 58.100 56.048 -0.037 0.000 1.330 242 H CB -0.132 29.593 29.762 -0.062 0.000 1.395 242 H HN 0.968 nan 8.280 nan 0.000 0.541 243 A N -0.196 122.677 122.820 0.088 0.000 2.640 243 A HA 0.455 4.776 4.320 0.002 0.000 0.282 243 A C 1.649 179.210 177.584 -0.039 0.000 1.357 243 A CA 0.600 52.665 52.037 0.047 0.000 0.946 243 A CB -0.391 18.662 19.000 0.088 0.000 1.065 243 A HN 0.507 nan 8.150 nan 0.000 0.541 244 G N -1.261 107.403 108.800 -0.227 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 1.068 175.702 174.900 -0.443 0.000 1.484 244 G CA 0.225 44.934 45.100 -0.650 0.000 0.542 244 G HN 0.235 nan 8.290 nan 0.000 1.118 245 L N 0.903 121.944 121.223 -0.303 0.000 2.141 245 L HA 0.137 4.478 4.340 0.002 0.000 0.209 245 L C 2.522 179.329 176.870 -0.106 0.000 1.094 245 L CA 1.362 56.077 54.840 -0.209 0.000 0.763 245 L CB -0.059 41.875 42.059 -0.208 0.000 0.908 245 L HN 0.306 nan 8.230 nan 0.000 0.437 246 E N 0.364 120.523 120.200 -0.068 0.000 2.152 246 E HA -0.191 4.160 4.350 0.002 0.000 0.192 246 E C 2.196 178.827 176.600 0.052 0.000 0.983 246 E CA 0.941 57.366 56.400 0.042 0.000 0.818 246 E CB 0.106 29.841 29.700 0.060 0.000 0.758 246 E HN 0.468 nan 8.360 nan 0.000 0.467 247 A N 0.660 123.448 122.820 -0.054 0.000 1.968 247 A HA -0.033 4.288 4.320 0.002 0.000 0.217 247 A C 1.898 179.430 177.584 -0.087 0.000 1.169 247 A CA 0.528 52.519 52.037 -0.078 0.000 0.638 247 A CB -0.264 18.647 19.000 -0.148 0.000 0.812 247 A HN 0.256 nan 8.150 nan 0.000 0.446 248 L N -0.448 120.704 121.223 -0.119 0.000 2.660 248 L HA 0.063 4.404 4.340 0.002 0.000 0.238 248 L C 1.317 178.178 176.870 -0.015 0.000 1.161 248 L CA -0.131 54.652 54.840 -0.095 0.000 0.937 248 L CB 0.133 42.103 42.059 -0.149 0.000 1.122 248 L HN 0.258 nan 8.230 nan 0.000 0.435 249 L N -1.440 119.813 121.223 0.051 0.000 2.730 249 L HA 0.159 4.499 4.340 0.002 0.000 0.236 249 L C 1.849 178.805 176.870 0.143 0.000 1.061 249 L CA 0.748 55.695 54.840 0.178 0.000 0.898 249 L CB -0.413 41.844 42.059 0.330 0.000 1.270 249 L HN 0.088 nan 8.230 nan 0.000 0.500 250 N N 0.285 118.994 118.700 0.015 0.000 2.512 250 N HA -0.001 4.740 4.740 0.002 0.000 0.183 250 N C 1.319 176.747 175.510 -0.137 0.000 1.073 250 N CA 1.054 53.980 53.050 -0.206 0.000 0.911 250 N CB 0.367 38.763 38.487 -0.151 0.000 0.964 250 N HN 0.310 nan 8.380 nan 0.000 0.447 251 A N -0.982 121.799 122.820 -0.064 0.000 2.431 251 A HA 0.251 4.572 4.320 0.002 0.000 0.239 251 A C 1.517 179.087 177.584 -0.024 0.000 1.230 251 A CA -0.034 51.974 52.037 -0.048 0.000 0.928 251 A CB 0.367 19.342 19.000 -0.041 0.000 1.006 251 A HN 0.082 nan 8.150 nan 0.000 0.520 252 E N 0.036 120.235 120.200 -0.001 0.000 2.399 252 E HA 0.107 4.458 4.350 0.002 0.000 0.205 252 E C 1.147 177.773 176.600 0.042 0.000 0.906 252 E CA 0.471 56.886 56.400 0.024 0.000 0.998 252 E CB 0.082 29.805 29.700 0.038 0.000 1.002 252 E HN 0.437 nan 8.360 nan 0.000 0.501 253 G N 2.021 110.860 108.800 0.065 0.000 2.491 253 G HA2 0.021 3.982 3.960 0.002 0.000 0.242 253 G HA3 0.021 3.982 3.960 0.002 0.000 0.242 253 G C -0.144 174.775 174.900 0.033 0.000 1.266 253 G CA -0.320 44.840 45.100 0.101 0.000 0.844 253 G HN -0.121 nan 8.290 nan 0.000 0.571 254 D N 1.052 121.478 120.400 0.044 0.000 2.417 254 D HA 0.119 4.760 4.640 0.002 0.000 0.250 254 D C 0.313 176.610 176.300 -0.004 0.000 1.166 254 D CA 0.499 54.508 54.000 0.016 0.000 0.881 254 D CB 1.129 41.941 40.800 0.020 0.000 1.164 254 D HN 0.283 nan 8.370 nan 0.000 0.467 255 E N 2.049 122.238 120.200 -0.019 0.000 2.220 255 E HA 0.081 4.432 4.350 0.002 0.000 0.272 255 E C 0.995 177.580 176.600 -0.026 0.000 1.099 255 E CA -0.004 56.376 56.400 -0.033 0.000 0.907 255 E CB 0.380 30.058 29.700 -0.036 0.000 1.022 255 E HN 0.419 nan 8.360 nan 0.000 0.428 256 N N 1.560 120.242 118.700 -0.031 0.000 2.228 256 N HA -0.030 4.711 4.740 0.002 0.000 0.299 256 N C -0.091 175.397 175.510 -0.037 0.000 0.829 256 N CA 0.361 53.395 53.050 -0.027 0.000 0.772 256 N CB -0.181 38.296 38.487 -0.017 0.000 2.041 256 N HN 0.451 nan 8.380 nan 0.000 1.019 257 C N 1.200 120.474 119.300 -0.044 0.000 2.822 257 C HA 0.848 5.309 4.460 0.002 0.000 0.341 257 C C 0.556 175.507 174.990 -0.064 0.000 1.301 257 C CA -1.496 57.486 59.018 -0.059 0.000 1.706 257 C CB 0.944 28.648 27.740 -0.060 0.000 2.178 257 C HN 0.364 nan 8.230 nan 0.000 0.481 258 I N 1.151 121.668 120.570 -0.089 0.000 2.471 258 I HA 0.563 4.734 4.170 0.002 0.000 0.286 258 I C -0.717 175.434 176.117 0.056 0.000 1.079 258 I CA -0.091 61.174 61.300 -0.058 0.000 1.398 258 I CB -0.641 37.221 38.000 -0.229 0.000 1.403 258 I HN 0.674 nan 8.210 nan 0.000 0.530 259 L N 6.606 127.882 121.223 0.088 0.000 2.386 259 L HA 0.703 5.044 4.340 0.002 0.000 0.271 259 L C -0.602 176.367 176.870 0.164 0.000 0.993 259 L CA -0.959 53.943 54.840 0.103 0.000 0.819 259 L CB 2.218 44.146 42.059 -0.217 0.000 1.294 259 L HN 0.328 nan 8.230 nan 0.000 0.414 260 V N 1.488 121.555 119.914 0.254 0.000 2.483 260 V HA 0.278 4.399 4.120 0.002 0.000 0.297 260 V C -0.623 175.601 176.094 0.216 0.000 1.027 260 V CA -0.568 61.856 62.300 0.206 0.000 0.855 260 V CB 2.035 33.947 31.823 0.149 0.000 0.995 260 V HN 0.938 nan 8.190 nan 0.000 0.424 261 C N 4.720 124.120 119.300 0.166 0.000 2.225 261 C HA 0.637 5.098 4.460 0.002 0.000 0.323 261 C C 0.686 175.753 174.990 0.129 0.000 1.164 261 C CA -0.167 58.945 59.018 0.157 0.000 1.565 261 C CB -0.217 27.595 27.740 0.121 0.000 2.124 261 C HN 0.970 nan 8.230 nan 0.000 0.461 262 T N 5.541 120.172 114.554 0.128 0.000 3.042 262 T HA 0.349 4.700 4.350 0.002 0.000 0.356 262 T C -0.407 174.289 174.700 -0.007 0.000 1.233 262 T CA -0.239 61.948 62.100 0.146 0.000 1.038 262 T CB -0.397 68.651 68.868 0.301 0.000 1.089 262 T HN 0.807 nan 8.240 nan 0.000 0.531 263 D N 4.039 124.414 120.400 -0.042 0.000 2.193 263 D HA 0.503 5.144 4.640 0.002 0.000 0.249 263 D C 0.191 176.413 176.300 -0.129 0.000 1.034 263 D CA 0.035 53.923 54.000 -0.185 0.000 0.902 263 D CB 1.494 42.275 40.800 -0.032 0.000 1.182 263 D HN 0.854 nan 8.370 nan 0.000 0.436 264 H N -1.629 117.533 119.070 0.153 0.000 3.110 264 H HA 0.625 5.182 4.556 0.002 0.000 0.277 264 H C -1.023 174.398 175.328 0.155 0.000 1.571 264 H CA -1.001 55.123 56.048 0.126 0.000 1.206 264 H CB 1.344 31.166 29.762 0.100 0.000 1.852 264 H HN 0.295 nan 8.280 nan 0.000 0.629 265 E N -0.930 119.473 120.200 0.339 0.000 2.369 265 E HA 0.422 4.773 4.350 0.002 0.000 0.270 265 E C -0.803 175.899 176.600 0.170 0.000 0.909 265 E CA -0.573 55.979 56.400 0.253 0.000 0.775 265 E CB 1.432 31.252 29.700 0.200 0.000 1.270 265 E HN 0.780 nan 8.360 nan 0.000 0.445 266 E N -0.023 120.264 120.200 0.145 0.000 4.289 266 E HA -0.192 4.159 4.350 0.002 0.000 0.375 266 E C 0.773 177.322 176.600 -0.084 0.000 0.624 266 E CA 0.855 57.301 56.400 0.076 0.000 1.443 266 E CB -1.366 28.397 29.700 0.104 0.000 1.807 266 E HN 0.326 nan 8.360 nan 0.000 0.378 267 V N -0.169 119.633 119.914 -0.187 0.000 2.332 267 V HA -0.213 3.908 4.120 0.002 0.000 0.248 267 V C 2.143 178.019 176.094 -0.364 0.000 1.055 267 V CA 2.327 64.436 62.300 -0.318 0.000 1.038 267 V CB -0.456 31.099 31.823 -0.447 0.000 0.651 267 V HN 0.494 nan 8.190 nan 0.000 0.450 268 G N -1.787 106.735 108.800 -0.464 0.000 3.094 268 G HA2 0.050 4.011 3.960 0.002 0.000 0.208 268 G HA3 0.050 4.011 3.960 0.002 0.000 0.208 268 G C 1.266 175.958 174.900 -0.346 0.000 1.189 268 G CA 1.040 45.920 45.100 -0.366 0.000 0.856 268 G HN 0.483 nan 8.290 nan 0.000 0.510 269 S N -2.507 113.035 115.700 -0.262 0.000 3.792 269 S HA 0.076 4.547 4.470 0.002 0.000 0.229 269 S C 1.194 175.717 174.600 -0.130 0.000 1.118 269 S CA 1.044 59.118 58.200 -0.209 0.000 0.877 269 S CB 0.223 63.322 63.200 -0.168 0.000 1.077 269 S HN 0.331 nan 8.310 nan 0.000 0.546 270 C N -0.597 118.630 119.300 -0.122 0.000 4.914 270 C HA 0.520 4.981 4.460 0.002 0.000 0.505 270 C C 1.258 176.120 174.990 -0.212 0.000 1.350 270 C CA 1.006 59.917 59.018 -0.177 0.000 2.421 270 C CB -0.213 27.402 27.740 -0.208 0.000 3.334 270 C HN 0.712 nan 8.230 nan 0.000 0.512 271 S N -0.619 115.003 115.700 -0.130 0.000 1.310 271 S HA -0.242 4.229 4.470 0.002 0.000 0.250 271 S C 0.642 175.227 174.600 -0.025 0.000 0.626 271 S CA 1.609 59.745 58.200 -0.106 0.000 1.079 271 S CB -1.493 61.629 63.200 -0.130 0.000 1.140 271 S HN 0.863 nan 8.310 nan 0.000 0.494 272 H N -0.140 118.912 119.070 -0.030 0.000 1.452 272 H HA -0.355 4.202 4.556 0.001 0.000 0.090 272 H C 1.114 176.416 175.328 -0.043 0.000 0.976 272 H CA 1.766 57.801 56.048 -0.021 0.000 1.901 272 H CB -0.766 28.993 29.762 -0.005 0.000 2.257 272 H HN 0.751 nan 8.280 nan 0.000 0.961 273 C N 1.521 120.901 119.300 0.133 0.000 2.520 273 C HA 0.374 4.835 4.460 0.002 0.000 0.369 273 C C 1.522 176.499 174.990 -0.021 0.000 1.244 273 C CA 1.114 60.141 59.018 0.015 0.000 1.677 273 C CB -1.386 26.348 27.740 -0.009 0.000 2.324 273 C HN 0.810 nan 8.230 nan 0.000 0.557 274 G N 4.102 112.841 108.800 -0.102 0.000 2.799 274 G HA2 -0.116 3.845 3.960 0.002 0.000 0.200 274 G HA3 -0.116 3.845 3.960 0.002 0.000 0.200 274 G C 0.903 175.641 174.900 -0.270 0.000 1.206 274 G CA 0.146 45.167 45.100 -0.132 0.000 0.827 274 G HN 1.312 nan 8.290 nan 0.000 0.511 275 A N -0.334 122.327 122.820 -0.265 0.000 2.252 275 A HA 0.563 4.884 4.320 0.002 0.000 0.213 275 A C 0.667 178.172 177.584 -0.131 0.000 1.188 275 A CA 1.727 53.439 52.037 -0.542 0.000 0.863 275 A CB 0.233 18.913 19.000 -0.533 0.000 0.893 275 A HN 0.601 nan 8.150 nan 0.000 0.495 276 D N -0.732 119.647 120.400 -0.035 0.000 2.429 276 D HA 0.445 5.086 4.640 0.002 0.000 0.255 276 D C -0.035 176.333 176.300 0.114 0.000 1.257 276 D CA 0.850 54.940 54.000 0.150 0.000 0.890 276 D CB 0.040 40.867 40.800 0.044 0.000 1.267 276 D HN 0.779 nan 8.370 nan 0.000 0.521 277 G N 3.103 111.994 108.800 0.151 0.000 2.850 277 G HA2 -0.083 3.878 3.960 0.002 0.000 0.686 277 G HA3 -0.083 3.878 3.960 0.002 0.000 0.686 277 G C -2.835 172.031 174.900 -0.056 0.000 1.164 277 G CA -0.885 44.269 45.100 0.090 0.000 0.826 277 G HN 0.364 nan 8.290 nan 0.000 0.586 278 P HA 0.546 nan 4.420 nan 0.000 0.297 278 P C 0.381 177.644 177.300 -0.062 0.000 1.331 278 P CA -0.796 62.302 63.100 -0.004 0.000 0.803 278 P CB 0.610 32.305 31.700 -0.009 0.000 0.929 279 F N 1.275 121.252 119.950 0.046 0.000 2.558 279 F HA 0.034 4.561 4.527 0.001 0.000 0.298 279 F C 1.097 176.935 175.800 0.062 0.000 1.119 279 F CA 0.338 58.376 58.000 0.062 0.000 1.451 279 F CB -0.327 38.720 39.000 0.079 0.000 1.091 279 F HN 0.145 nan 8.300 nan 0.000 0.563 280 L N 0.487 121.829 121.223 0.199 0.000 2.483 280 L HA -0.008 4.333 4.340 0.002 0.000 0.276 280 L C 1.283 178.126 176.870 -0.045 0.000 1.213 280 L CA 0.466 55.315 54.840 0.016 0.000 0.843 280 L CB -0.042 41.955 42.059 -0.104 0.000 1.107 280 L HN 0.250 nan 8.230 nan 0.000 0.487 281 E N -0.495 119.639 120.200 -0.110 0.000 4.976 281 E HA -0.397 3.954 4.350 0.002 0.000 0.222 281 E C 1.484 178.071 176.600 -0.021 0.000 0.944 281 E CA 1.874 58.229 56.400 -0.074 0.000 1.778 281 E CB -0.689 28.964 29.700 -0.079 0.000 1.790 281 E HN 0.844 nan 8.360 nan 0.000 0.404 282 Q N 0.213 120.014 119.800 0.001 0.000 2.167 282 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 282 Q C 2.154 178.182 176.000 0.046 0.000 0.970 282 Q CA 1.863 57.678 55.803 0.021 0.000 0.855 282 Q CB 0.256 29.006 28.738 0.020 0.000 0.911 282 Q HN 0.283 nan 8.270 nan 0.000 0.438 283 V N -0.261 119.682 119.914 0.049 0.000 2.521 283 V HA -0.004 4.117 4.120 0.002 0.000 0.239 283 V C 0.734 176.840 176.094 0.020 0.000 1.053 283 V CA 0.373 62.659 62.300 -0.023 0.000 1.073 283 V CB 0.180 31.929 31.823 -0.123 0.000 0.746 283 V HN 0.252 nan 8.190 nan 0.000 0.476 284 L N 2.164 123.438 121.223 0.084 0.000 2.352 284 L HA 0.401 4.742 4.340 0.002 0.000 0.272 284 L C 0.848 177.750 176.870 0.053 0.000 1.109 284 L CA 0.706 55.639 54.840 0.154 0.000 0.952 284 L CB 0.073 42.263 42.059 0.218 0.000 1.314 284 L HN 0.219 nan 8.230 nan 0.000 0.427 285 R N 1.914 122.460 120.500 0.077 0.000 2.508 285 R HA 0.250 4.591 4.340 0.002 0.000 0.300 285 R C -0.395 175.927 176.300 0.037 0.000 0.970 285 R CA -0.226 55.890 56.100 0.025 0.000 1.102 285 R CB 0.525 30.828 30.300 0.005 0.000 1.246 285 R HN 0.383 nan 8.270 nan 0.000 0.539 286 R N 0.130 120.680 120.500 0.083 0.000 2.534 286 R HA 0.407 4.748 4.340 0.002 0.000 0.301 286 R C -0.829 175.516 176.300 0.075 0.000 0.961 286 R CA -0.702 55.445 56.100 0.078 0.000 0.871 286 R CB 1.378 31.745 30.300 0.113 0.000 1.170 286 R HN 0.016 nan 8.270 nan 0.000 0.446 287 L N 4.169 125.420 121.223 0.047 0.000 3.092 287 L HA -0.240 4.101 4.340 0.002 0.000 0.617 287 L C -0.739 176.157 176.870 0.042 0.000 1.006 287 L CA 0.154 55.019 54.840 0.040 0.000 1.302 287 L CB -0.536 41.549 42.059 0.043 0.000 1.573 287 L HN 0.692 nan 8.230 nan 0.000 0.771 288 L N 2.462 123.700 121.223 0.026 0.000 0.735 288 L HA -0.124 4.217 4.340 0.002 0.000 0.364 288 L C -1.141 175.736 176.870 0.012 0.000 1.004 288 L CA 0.414 55.266 54.840 0.021 0.000 1.222 288 L CB -0.149 41.929 42.059 0.032 0.000 0.325 288 L HN 0.485 nan 8.230 nan 0.000 0.197 289 P HA -0.088 nan 4.420 nan 0.000 0.200 289 P C 0.361 177.628 177.300 -0.054 0.000 1.007 289 P CA 1.354 64.435 63.100 -0.032 0.000 0.916 289 P CB 0.310 31.992 31.700 -0.030 0.000 0.696 290 E N -1.730 118.441 120.200 -0.048 0.000 3.254 290 E HA 0.230 4.581 4.350 0.002 0.000 0.184 290 E C 1.222 177.823 176.600 0.002 0.000 0.967 290 E CA 0.032 56.394 56.400 -0.064 0.000 1.311 290 E CB 0.426 30.053 29.700 -0.121 0.000 1.071 290 E HN 0.289 nan 8.360 nan 0.000 0.456 291 G N 0.786 109.599 108.800 0.022 0.000 2.557 291 G HA2 -0.087 3.874 3.960 0.002 0.000 0.213 291 G HA3 -0.087 3.874 3.960 0.002 0.000 0.213 291 G C 0.967 175.903 174.900 0.060 0.000 1.221 291 G CA 0.447 45.569 45.100 0.035 0.000 0.832 291 G HN 0.024 nan 8.290 nan 0.000 0.556 292 D N -0.068 120.372 120.400 0.066 0.000 2.503 292 D HA 0.335 4.976 4.640 0.002 0.000 0.218 292 D C 2.143 178.510 176.300 0.112 0.000 1.183 292 D CA 0.394 54.443 54.000 0.081 0.000 0.827 292 D CB 0.973 41.807 40.800 0.056 0.000 1.034 292 D HN 0.242 nan 8.370 nan 0.000 0.510 293 A N 0.506 123.403 122.820 0.128 0.000 1.873 293 A HA -0.056 4.265 4.320 0.002 0.000 0.215 293 A C 1.161 178.945 177.584 0.333 0.000 1.186 293 A CA 0.880 53.024 52.037 0.178 0.000 0.616 293 A CB -0.192 18.884 19.000 0.127 0.000 0.823 293 A HN 0.044 nan 8.150 nan 0.000 0.442 294 F N -0.700 119.291 119.950 0.068 0.000 2.137 294 F HA 0.395 4.923 4.527 0.001 0.000 0.238 294 F C 2.134 177.968 175.800 0.056 0.000 0.875 294 F CA -0.545 57.497 58.000 0.069 0.000 1.146 294 F CB -0.295 38.736 39.000 0.051 0.000 1.988 294 F HN 0.322 nan 8.300 nan 0.000 0.595 295 S N 0.123 115.910 115.700 0.144 0.000 4.151 295 S HA -0.411 4.059 4.470 0.002 0.000 0.533 295 S C 1.866 176.475 174.600 0.015 0.000 1.753 295 S CA 2.153 60.383 58.200 0.049 0.000 4.124 295 S CB -1.077 62.172 63.200 0.081 0.000 0.941 295 S HN 0.601 nan 8.310 nan 0.000 0.454 296 R N 1.508 122.036 120.500 0.047 0.000 2.091 296 R HA -0.009 4.332 4.340 0.002 0.000 0.238 296 R C 2.613 178.927 176.300 0.024 0.000 1.136 296 R CA 1.587 57.706 56.100 0.032 0.000 0.959 296 R CB -0.471 29.854 30.300 0.042 0.000 0.856 296 R HN 0.592 nan 8.270 nan 0.000 0.437 297 A N 1.470 124.321 122.820 0.052 0.000 1.874 297 A HA -0.077 4.244 4.320 0.002 0.000 0.214 297 A C 2.197 179.806 177.584 0.041 0.000 1.189 297 A CA 1.140 53.218 52.037 0.068 0.000 0.615 297 A CB -0.462 18.637 19.000 0.167 0.000 0.830 297 A HN 0.393 nan 8.150 nan 0.000 0.443 298 I N -3.355 117.174 120.570 -0.068 0.000 2.676 298 I HA -0.138 4.033 4.170 0.002 0.000 0.259 298 I C 1.873 177.924 176.117 -0.111 0.000 1.194 298 I CA 1.175 62.371 61.300 -0.172 0.000 1.473 298 I CB -0.387 37.303 38.000 -0.518 0.000 1.096 298 I HN 0.097 nan 8.210 nan 0.000 0.443 299 Q N 0.926 120.679 119.800 -0.078 0.000 2.389 299 Q HA 0.059 4.399 4.340 0.002 0.000 0.204 299 Q C 1.845 177.818 176.000 -0.044 0.000 0.944 299 Q CA 0.606 56.374 55.803 -0.058 0.000 0.908 299 Q CB -0.074 28.638 28.738 -0.042 0.000 1.002 299 Q HN 0.463 nan 8.270 nan 0.000 0.493 300 R N 0.214 120.698 120.500 -0.027 0.000 2.334 300 R HA 0.215 4.556 4.340 0.002 0.000 0.216 300 R C 0.014 176.307 176.300 -0.011 0.000 0.905 300 R CA 0.051 56.136 56.100 -0.023 0.000 1.064 300 R CB 0.479 30.770 30.300 -0.015 0.000 1.046 300 R HN 0.022 nan 8.270 nan 0.000 0.508 301 S N -0.114 115.590 115.700 0.006 0.000 2.745 301 S HA 0.537 5.008 4.470 0.002 0.000 0.292 301 S C -0.495 174.125 174.600 0.034 0.000 1.133 301 S CA -0.527 57.709 58.200 0.060 0.000 0.998 301 S CB 1.949 65.217 63.200 0.113 0.000 1.087 301 S HN 0.196 nan 8.310 nan 0.000 0.551 302 L N 2.107 123.397 121.223 0.111 0.000 2.611 302 L HA 0.473 4.814 4.340 0.002 0.000 0.263 302 L C -1.631 175.346 176.870 0.178 0.000 0.969 302 L CA -0.586 54.327 54.840 0.121 0.000 0.894 302 L CB 1.316 43.490 42.059 0.192 0.000 1.229 302 L HN 0.529 nan 8.230 nan 0.000 0.416 303 L N 5.661 126.901 121.223 0.028 0.000 2.350 303 L HA 0.714 5.055 4.340 0.002 0.000 0.275 303 L C -1.027 175.755 176.870 -0.147 0.000 1.099 303 L CA 0.074 54.899 54.840 -0.026 0.000 0.808 303 L CB 1.707 43.714 42.059 -0.087 0.000 1.149 303 L HN 0.328 nan 8.230 nan 0.000 0.442 304 V N 3.439 123.232 119.914 -0.202 0.000 2.588 304 V HA 0.584 4.705 4.120 0.002 0.000 0.304 304 V C -0.466 175.482 176.094 -0.243 0.000 1.042 304 V CA -0.574 61.502 62.300 -0.374 0.000 0.877 304 V CB 2.010 33.410 31.823 -0.704 0.000 0.996 304 V HN 0.920 nan 8.190 nan 0.000 0.425 305 S N 2.776 118.330 115.700 -0.243 0.000 2.462 305 S HA 0.799 5.270 4.470 0.002 0.000 0.294 305 S C -0.036 174.462 174.600 -0.169 0.000 1.144 305 S CA -0.453 57.650 58.200 -0.163 0.000 1.088 305 S CB 1.791 64.905 63.200 -0.143 0.000 1.009 305 S HN 1.184 nan 8.310 nan 0.000 0.484 306 A N 2.516 125.274 122.820 -0.103 0.000 2.838 306 A HA 0.533 4.853 4.320 0.002 0.000 0.337 306 A C -0.057 177.388 177.584 -0.232 0.000 1.383 306 A CA -0.588 51.430 52.037 -0.032 0.000 0.985 306 A CB -0.271 18.819 19.000 0.150 0.000 1.157 306 A HN 0.843 nan 8.150 nan 0.000 0.497 307 D N 1.007 121.236 120.400 -0.285 0.000 2.481 307 D HA 0.383 5.024 4.640 0.002 0.000 0.283 307 D C -0.396 175.608 176.300 -0.494 0.000 1.192 307 D CA -0.155 53.618 54.000 -0.379 0.000 1.100 307 D CB 0.592 41.231 40.800 -0.268 0.000 1.166 307 D HN 0.374 nan 8.370 nan 0.000 0.584 308 N N -0.650 117.848 118.700 -0.336 0.000 2.549 308 N HA 0.591 5.332 4.740 0.002 0.000 0.281 308 N C -1.397 173.922 175.510 -0.317 0.000 1.084 308 N CA -0.496 52.397 53.050 -0.262 0.000 0.862 308 N CB 1.953 40.316 38.487 -0.207 0.000 1.333 308 N HN 0.416 nan 8.380 nan 0.000 0.523 309 A N 1.289 123.962 122.820 -0.245 0.000 2.304 309 A HA 0.332 4.653 4.320 0.002 0.000 0.271 309 A C 0.507 177.887 177.584 -0.341 0.000 1.091 309 A CA -0.161 51.699 52.037 -0.296 0.000 0.812 309 A CB 0.393 19.309 19.000 -0.141 0.000 1.056 309 A HN 0.738 nan 8.150 nan 0.000 0.489 310 H N 1.319 120.283 119.070 -0.178 0.000 2.273 310 H HA 0.286 4.843 4.556 0.002 0.000 0.311 310 H C 1.370 176.667 175.328 -0.052 0.000 1.057 310 H CA 1.216 57.048 56.048 -0.359 0.000 1.360 310 H CB -0.503 28.845 29.762 -0.690 0.000 1.414 310 H HN 1.343 nan 8.280 nan 0.000 0.516 311 G N 0.714 109.641 108.800 0.211 0.000 2.767 311 G HA2 -0.181 3.780 3.960 0.002 0.000 0.686 311 G HA3 -0.181 3.780 3.960 0.002 0.000 0.686 311 G C 0.020 175.271 174.900 0.585 0.000 1.213 311 G CA -0.118 45.107 45.100 0.209 0.000 0.803 311 G HN 0.564 nan 8.290 nan 0.000 0.603 312 V N 0.693 120.956 119.914 0.582 0.000 2.625 312 V HA 0.200 4.321 4.120 0.002 0.000 0.305 312 V C 1.097 177.494 176.094 0.505 0.000 1.055 312 V CA 0.126 62.812 62.300 0.644 0.000 1.209 312 V CB 0.672 32.758 31.823 0.438 0.000 0.877 312 V HN 1.018 nan 8.190 nan 0.000 0.489 313 H N 8.720 128.026 119.070 0.393 0.000 2.646 313 H HA 0.293 4.850 4.556 0.003 0.000 0.325 313 H C -1.558 173.829 175.328 0.099 0.000 1.075 313 H CA -1.844 54.306 56.048 0.169 0.000 1.421 313 H CB 2.198 31.913 29.762 -0.077 0.000 1.461 313 H HN 0.543 nan 8.280 nan 0.000 0.525 314 P HA -0.105 nan 4.420 nan 0.000 0.225 314 P C 0.463 177.819 177.300 0.094 0.000 1.148 314 P CA 1.055 64.218 63.100 0.105 0.000 0.779 314 P CB 0.713 32.431 31.700 0.031 0.000 0.780 315 N N -1.501 117.302 118.700 0.171 0.000 2.463 315 N HA 0.007 4.748 4.740 0.002 0.000 0.183 315 N C 0.090 175.344 175.510 -0.427 0.000 1.064 315 N CA 0.402 53.326 53.050 -0.211 0.000 0.879 315 N CB 0.108 38.334 38.487 -0.436 0.000 1.148 315 N HN 0.238 nan 8.380 nan 0.000 0.451 316 Y N 1.075 121.314 120.300 -0.101 0.000 2.793 316 Y HA 0.462 5.012 4.550 0.000 0.000 0.374 316 Y C 1.221 177.122 175.900 0.001 0.000 1.135 316 Y CA -0.687 57.326 58.100 -0.145 0.000 1.451 316 Y CB 0.315 38.560 38.460 -0.358 0.000 1.541 316 Y HN 0.012 nan 8.280 nan 0.000 0.546 317 A N 0.261 123.153 122.820 0.121 0.000 2.015 317 A HA -0.140 4.181 4.320 0.002 0.000 0.219 317 A C 1.516 179.171 177.584 0.118 0.000 1.163 317 A CA 1.443 53.560 52.037 0.133 0.000 0.646 317 A CB -0.236 18.813 19.000 0.081 0.000 0.806 317 A HN 0.613 nan 8.150 nan 0.000 0.448 318 D N -1.451 119.002 120.400 0.088 0.000 2.690 318 D HA 0.069 4.710 4.640 0.002 0.000 0.236 318 D C 0.607 176.940 176.300 0.054 0.000 1.218 318 D CA -0.172 53.868 54.000 0.068 0.000 0.829 318 D CB 0.006 40.833 40.800 0.046 0.000 1.009 318 D HN 0.198 nan 8.370 nan 0.000 0.482 319 R N -0.341 120.185 120.500 0.043 0.000 2.509 319 R HA 0.221 4.562 4.340 0.002 0.000 0.297 319 R C -0.046 176.160 176.300 -0.156 0.000 0.951 319 R CA -0.094 55.965 56.100 -0.068 0.000 1.103 319 R CB 0.460 30.691 30.300 -0.115 0.000 1.283 319 R HN 0.385 nan 8.270 nan 0.000 0.534 320 H N -0.207 118.963 119.070 0.167 0.000 2.906 320 H HA 0.336 4.894 4.556 0.002 0.000 0.337 320 H C -0.845 174.570 175.328 0.146 0.000 1.257 320 H CA -0.977 55.184 56.048 0.188 0.000 1.192 320 H CB 1.998 31.902 29.762 0.236 0.000 1.912 320 H HN -0.037 nan 8.280 nan 0.000 0.573 321 D N 0.194 120.786 120.400 0.320 0.000 2.927 321 D HA 0.389 5.030 4.640 0.002 0.000 0.219 321 D C 0.481 176.821 176.300 0.066 0.000 1.248 321 D CA -0.044 54.045 54.000 0.147 0.000 0.861 321 D CB 1.915 42.784 40.800 0.114 0.000 1.677 321 D HN 0.843 nan 8.370 nan 0.000 0.511 322 A N 3.442 126.256 122.820 -0.011 0.000 4.920 322 A HA -0.392 3.929 4.320 0.002 0.000 0.357 322 A C 0.352 177.929 177.584 -0.011 0.000 1.642 322 A CA 2.179 54.183 52.037 -0.054 0.000 0.716 322 A CB -2.645 16.304 19.000 -0.085 0.000 1.508 322 A HN 1.014 nan 8.150 nan 0.000 0.443 323 N N 2.452 121.156 118.700 0.007 0.000 2.452 323 N HA 0.480 5.221 4.740 0.002 0.000 0.266 323 N C -0.087 175.569 175.510 0.243 0.000 1.175 323 N CA 0.919 54.046 53.050 0.129 0.000 0.945 323 N CB 0.219 38.720 38.487 0.023 0.000 1.063 323 N HN 1.084 nan 8.380 nan 0.000 0.472 324 H N -0.676 118.394 119.070 0.000 0.000 4.265 324 H HA 0.808 5.365 4.556 0.002 0.000 0.401 324 H C -0.257 175.028 175.328 -0.070 0.000 1.309 324 H CA -1.431 54.563 56.048 -0.090 0.000 0.947 324 H CB 0.732 30.480 29.762 -0.024 0.000 0.953 324 H HN 0.605 nan 8.280 nan 0.000 0.744 325 G N 1.469 110.056 108.800 -0.355 0.000 3.265 325 G HA2 0.148 4.109 3.960 0.002 0.000 0.236 325 G HA3 0.148 4.109 3.960 0.002 0.000 0.236 325 G C -3.358 171.453 174.900 -0.148 0.000 3.888 325 G CA -0.539 44.382 45.100 -0.299 0.000 0.423 325 G HN 0.436 nan 8.290 nan 0.000 0.303 326 P HA 0.435 nan 4.420 nan 0.000 0.270 326 P C 0.794 178.102 177.300 0.012 0.000 1.223 326 P CA 0.119 63.219 63.100 0.000 0.000 0.785 326 P CB 1.022 32.731 31.700 0.016 0.000 0.923 327 A N 1.888 124.746 122.820 0.062 0.000 2.475 327 A HA 0.233 4.554 4.320 0.002 0.000 0.239 327 A C 0.524 178.150 177.584 0.071 0.000 1.087 327 A CA 0.060 52.143 52.037 0.077 0.000 0.779 327 A CB -1.050 18.008 19.000 0.096 0.000 1.036 327 A HN 0.569 nan 8.150 nan 0.000 0.506 328 L N -0.376 120.915 121.223 0.112 0.000 3.754 328 L HA -0.162 4.179 4.340 0.002 0.000 0.410 328 L C -0.342 176.595 176.870 0.112 0.000 1.230 328 L CA 0.879 55.807 54.840 0.147 0.000 0.901 328 L CB -2.274 39.836 42.059 0.084 0.000 1.982 328 L HN 0.825 nan 8.230 nan 0.000 0.822 329 N N -1.003 117.759 118.700 0.103 0.000 2.455 329 N HA 0.728 5.468 4.740 0.002 0.000 0.278 329 N C 0.396 175.890 175.510 -0.026 0.000 1.291 329 N CA 0.027 53.041 53.050 -0.060 0.000 0.780 329 N CB 1.456 39.880 38.487 -0.105 0.000 1.520 329 N HN 0.106 nan 8.380 nan 0.000 0.486 330 G N -0.993 107.651 108.800 -0.260 0.000 2.684 330 G HA2 0.357 4.318 3.960 0.002 0.000 0.255 330 G HA3 0.357 4.318 3.960 0.002 0.000 0.255 330 G C 0.350 175.251 174.900 0.002 0.000 1.219 330 G CA -0.310 44.726 45.100 -0.107 0.000 0.901 330 G HN 0.464 nan 8.290 nan 0.000 0.548 331 G N 0.463 109.304 108.800 0.068 0.000 2.298 331 G HA2 0.430 4.391 3.960 0.002 0.000 0.263 331 G HA3 0.430 4.391 3.960 0.002 0.000 0.263 331 G C -2.442 172.513 174.900 0.092 0.000 1.229 331 G CA -0.480 44.685 45.100 0.109 0.000 0.976 331 G HN 0.415 nan 8.290 nan 0.000 0.459 332 P HA 0.156 nan 4.420 nan 0.000 0.276 332 P C 0.048 177.389 177.300 0.068 0.000 1.235 332 P CA -0.491 62.632 63.100 0.039 0.000 0.772 332 P CB 1.380 33.080 31.700 0.000 0.000 0.871 333 V N 5.723 125.695 119.914 0.096 0.000 2.381 333 V HA 0.058 4.179 4.120 0.002 0.000 0.257 333 V C 0.717 176.870 176.094 0.099 0.000 1.057 333 V CA 0.046 62.411 62.300 0.109 0.000 1.013 333 V CB -0.953 30.953 31.823 0.139 0.000 1.069 333 V HN 0.386 nan 8.190 nan 0.000 0.484 334 I N 5.499 126.112 120.570 0.071 0.000 2.379 334 I HA 0.280 4.451 4.170 0.002 0.000 0.290 334 I C 0.456 176.649 176.117 0.127 0.000 1.063 334 I CA 0.174 61.528 61.300 0.090 0.000 1.351 334 I CB 0.212 38.264 38.000 0.087 0.000 1.410 334 I HN 0.465 nan 8.210 nan 0.000 0.505 335 K N 7.913 128.366 120.400 0.088 0.000 2.507 335 K HA 0.665 4.985 4.320 0.002 0.000 0.253 335 K C -1.061 175.494 176.600 -0.076 0.000 0.969 335 K CA -0.320 56.011 56.287 0.073 0.000 0.908 335 K CB 1.657 34.254 32.500 0.163 0.000 1.127 335 K HN 0.520 nan 8.250 nan 0.000 0.437 336 I N 2.418 122.854 120.570 -0.222 0.000 2.619 336 I HA 0.236 4.407 4.170 0.002 0.000 0.292 336 I C 0.449 176.410 176.117 -0.260 0.000 1.100 336 I CA -0.564 60.502 61.300 -0.390 0.000 1.043 336 I CB 1.968 39.422 38.000 -0.910 0.000 1.239 336 I HN 0.695 nan 8.210 nan 0.000 0.420 337 N N 2.307 120.911 118.700 -0.161 0.000 2.075 337 N HA -0.034 4.707 4.740 0.002 0.000 0.226 337 N C 1.001 176.461 175.510 -0.083 0.000 1.343 337 N CA 0.136 53.128 53.050 -0.096 0.000 0.881 337 N CB 0.477 38.941 38.487 -0.039 0.000 1.100 337 N HN 0.586 nan 8.380 nan 0.000 0.495 338 S N 2.127 117.772 115.700 -0.091 0.000 2.436 338 S HA -0.062 4.409 4.470 0.002 0.000 0.208 338 S C 1.220 175.783 174.600 -0.061 0.000 1.063 338 S CA 0.913 59.078 58.200 -0.060 0.000 1.120 338 S CB -0.474 62.699 63.200 -0.045 0.000 1.053 338 S HN 0.228 nan 8.310 nan 0.000 0.407 339 N N 0.239 118.893 118.700 -0.075 0.000 2.291 339 N HA 0.340 5.081 4.740 0.002 0.000 0.244 339 N C 0.591 176.061 175.510 -0.066 0.000 1.216 339 N CA 0.009 53.025 53.050 -0.056 0.000 0.879 339 N CB 0.785 39.249 38.487 -0.038 0.000 1.167 339 N HN 0.607 nan 8.380 nan 0.000 0.515 340 Q N -0.572 119.158 119.800 -0.116 0.000 2.459 340 Q HA 0.279 4.620 4.340 0.002 0.000 0.260 340 Q C -0.439 175.507 176.000 -0.090 0.000 0.828 340 Q CA -0.341 55.400 55.803 -0.103 0.000 0.987 340 Q CB 1.102 29.715 28.738 -0.207 0.000 1.216 340 Q HN -0.008 nan 8.270 nan 0.000 0.558 341 R N 1.589 121.973 120.500 -0.193 0.000 2.709 341 R HA -0.182 4.159 4.340 0.002 0.000 0.275 341 R C -1.500 174.819 176.300 0.031 0.000 0.947 341 R CA 0.509 56.542 56.100 -0.111 0.000 0.784 341 R CB -1.495 28.780 30.300 -0.041 0.000 2.000 341 R HN 0.365 nan 8.270 nan 0.000 0.517 342 Y N 0.643 120.914 120.300 -0.049 0.000 2.286 342 Y HA 0.347 4.898 4.550 0.001 0.000 0.347 342 Y C 1.788 177.659 175.900 -0.048 0.000 1.351 342 Y CA -0.668 57.399 58.100 -0.055 0.000 1.640 342 Y CB 0.249 38.668 38.460 -0.068 0.000 1.560 342 Y HN 0.553 nan 8.280 nan 0.000 0.574 343 A N -0.078 122.822 122.820 0.132 0.000 3.894 343 A HA 0.204 4.525 4.320 0.002 0.000 0.155 343 A C 0.267 177.877 177.584 0.044 0.000 1.539 343 A CA 0.458 52.521 52.037 0.044 0.000 1.073 343 A CB -1.186 17.809 19.000 -0.007 0.000 1.250 343 A HN 0.804 nan 8.150 nan 0.000 0.538 344 T N 0.965 115.529 114.554 0.017 0.000 1.654 344 T HA -0.117 4.234 4.350 0.002 0.000 0.631 344 T C -0.208 174.513 174.700 0.034 0.000 0.940 344 T CA 0.883 62.998 62.100 0.025 0.000 3.353 344 T CB -1.804 67.092 68.868 0.046 0.000 1.933 344 T HN 1.142 nan 8.240 nan 0.000 0.395 345 N N 0.589 119.307 118.700 0.029 0.000 2.992 345 N HA 0.682 5.423 4.740 0.002 0.000 0.338 345 N C 1.378 176.916 175.510 0.048 0.000 1.376 345 N CA -0.325 52.744 53.050 0.031 0.000 0.778 345 N CB 0.151 38.648 38.487 0.016 0.000 1.232 345 N HN 0.189 nan 8.380 nan 0.000 0.581 346 S N -0.329 115.397 115.700 0.042 0.000 2.338 346 S HA -0.184 4.287 4.470 0.002 0.000 0.218 346 S C 1.123 175.767 174.600 0.074 0.000 1.032 346 S CA 1.471 59.702 58.200 0.052 0.000 0.999 346 S CB -0.843 62.380 63.200 0.039 0.000 0.905 346 S HN 0.805 nan 8.310 nan 0.000 0.439 347 E N 0.792 121.033 120.200 0.068 0.000 2.416 347 E HA 0.122 4.473 4.350 0.002 0.000 0.189 347 E C 0.616 177.290 176.600 0.122 0.000 1.091 347 E CA 0.451 56.912 56.400 0.101 0.000 0.889 347 E CB -0.237 29.496 29.700 0.055 0.000 1.015 347 E HN 0.306 nan 8.360 nan 0.000 0.479 348 T N 0.206 114.826 114.554 0.111 0.000 3.085 348 T HA 0.189 4.540 4.350 0.002 0.000 0.241 348 T C 1.897 176.706 174.700 0.181 0.000 0.988 348 T CA 0.585 62.755 62.100 0.117 0.000 1.117 348 T CB 0.177 69.069 68.868 0.040 0.000 0.978 348 T HN 0.316 nan 8.240 nan 0.000 0.454 349 A N 1.355 124.263 122.820 0.146 0.000 1.898 349 A HA 0.181 4.502 4.320 0.002 0.000 0.216 349 A C 2.435 180.126 177.584 0.178 0.000 1.181 349 A CA 1.885 54.017 52.037 0.158 0.000 0.620 349 A CB -1.218 17.851 19.000 0.115 0.000 0.819 349 A HN 0.487 nan 8.150 nan 0.000 0.442 350 G N -2.229 106.673 108.800 0.169 0.000 2.448 350 G HA2 -0.106 3.855 3.960 0.002 0.000 0.218 350 G HA3 -0.106 3.855 3.960 0.002 0.000 0.218 350 G C 1.293 176.310 174.900 0.196 0.000 1.135 350 G CA 0.840 46.030 45.100 0.150 0.000 0.784 350 G HN 0.431 nan 8.290 nan 0.000 0.543 351 F N -0.816 119.213 119.950 0.133 0.000 2.710 351 F HA 0.411 4.939 4.527 0.001 0.000 0.298 351 F C 0.610 176.555 175.800 0.242 0.000 1.137 351 F CA -0.098 58.008 58.000 0.176 0.000 1.444 351 F CB 0.370 39.468 39.000 0.163 0.000 1.111 351 F HN 0.071 nan 8.300 nan 0.000 0.580 352 F N 0.574 120.627 119.950 0.172 0.000 2.679 352 F HA 0.344 4.872 4.527 0.002 0.000 0.354 352 F C 0.955 176.774 175.800 0.032 0.000 1.423 352 F CA -0.179 57.863 58.000 0.071 0.000 1.141 352 F CB -0.219 38.793 39.000 0.021 0.000 1.168 352 F HN -0.153 nan 8.300 nan 0.000 0.530 353 R N -1.185 119.294 120.500 -0.035 0.000 3.071 353 R HA -0.010 4.331 4.340 0.002 0.000 0.138 353 R C 1.639 177.896 176.300 -0.071 0.000 0.826 353 R CA 0.196 56.262 56.100 -0.056 0.000 1.659 353 R CB -0.311 30.010 30.300 0.036 0.000 1.678 353 R HN 0.444 nan 8.270 nan 0.000 0.514 354 H N 1.192 120.184 119.070 -0.129 0.000 2.395 354 H HA -0.000 4.557 4.556 0.001 0.000 0.299 354 H C 1.655 176.869 175.328 -0.189 0.000 1.070 354 H CA 1.175 57.134 56.048 -0.148 0.000 1.356 354 H CB 0.513 30.181 29.762 -0.156 0.000 1.401 354 H HN 0.184 nan 8.280 nan 0.000 0.524 355 L N 0.801 121.850 121.223 -0.289 0.000 2.201 355 L HA -0.129 4.212 4.340 0.002 0.000 0.212 355 L C 2.636 179.292 176.870 -0.356 0.000 1.105 355 L CA 1.156 55.801 54.840 -0.325 0.000 0.775 355 L CB -1.254 40.694 42.059 -0.184 0.000 0.913 355 L HN 0.418 nan 8.230 nan 0.000 0.440 356 C N -0.320 118.735 119.300 -0.408 0.000 2.486 356 C HA -0.120 4.340 4.460 0.002 0.000 0.279 356 C C 2.806 177.651 174.990 -0.243 0.000 1.302 356 C CA 0.807 59.610 59.018 -0.359 0.000 1.720 356 C CB -0.376 27.125 27.740 -0.398 0.000 2.030 356 C HN 0.621 nan 8.230 nan 0.000 0.490 357 Q N -0.057 119.605 119.800 -0.230 0.000 2.119 357 Q HA -0.198 4.143 4.340 0.002 0.000 0.201 357 Q C 1.938 177.820 176.000 -0.196 0.000 0.972 357 Q CA 1.702 57.399 55.803 -0.177 0.000 0.847 357 Q CB -0.371 28.291 28.738 -0.127 0.000 0.903 357 Q HN 0.684 nan 8.270 nan 0.000 0.433 358 D N -0.497 119.725 120.400 -0.298 0.000 2.144 358 D HA -0.077 4.564 4.640 0.002 0.000 0.199 358 D C 0.511 176.712 176.300 -0.166 0.000 0.984 358 D CA 0.896 54.734 54.000 -0.270 0.000 0.834 358 D CB 0.218 40.782 40.800 -0.393 0.000 0.955 358 D HN 0.102 nan 8.370 nan 0.000 0.465 359 S N 0.558 116.164 115.700 -0.157 0.000 2.552 359 S HA 0.138 4.609 4.470 0.002 0.000 0.246 359 S C -0.736 173.818 174.600 -0.077 0.000 1.019 359 S CA -0.260 57.881 58.200 -0.099 0.000 1.045 359 S CB 0.481 63.630 63.200 -0.085 0.000 0.784 359 S HN 0.226 nan 8.310 nan 0.000 0.453 360 E N 0.438 120.585 120.200 -0.087 0.000 7.548 360 E HA -0.135 4.216 4.350 0.002 0.000 0.443 360 E C 0.179 176.729 176.600 -0.084 0.000 0.387 360 E CA 0.109 56.468 56.400 -0.068 0.000 0.714 360 E CB -0.642 29.041 29.700 -0.030 0.000 0.961 360 E HN 0.303 nan 8.360 nan 0.000 0.264 361 V N 0.014 119.866 119.914 -0.103 0.000 4.037 361 V HA 0.452 4.573 4.120 0.002 0.000 0.263 361 V C -1.737 174.240 176.094 -0.195 0.000 0.880 361 V CA -0.418 61.799 62.300 -0.139 0.000 0.823 361 V CB -0.447 31.303 31.823 -0.123 0.000 1.171 361 V HN 0.632 nan 8.190 nan 0.000 0.378 362 P HA 0.470 nan 4.420 nan 0.000 0.297 362 P C -0.895 176.299 177.300 -0.177 0.000 1.331 362 P CA -0.199 62.784 63.100 -0.194 0.000 0.803 362 P CB 1.423 33.010 31.700 -0.189 0.000 0.929 363 V N 4.194 124.034 119.914 -0.125 0.000 2.439 363 V HA 0.253 4.374 4.120 0.002 0.000 0.282 363 V C 0.000 176.063 176.094 -0.052 0.000 1.039 363 V CA 0.056 62.305 62.300 -0.085 0.000 0.913 363 V CB 1.032 32.804 31.823 -0.085 0.000 0.983 363 V HN 0.536 nan 8.190 nan 0.000 0.460 364 Q N 3.571 123.352 119.800 -0.033 0.000 2.823 364 Q HA 0.810 5.151 4.340 0.002 0.000 0.230 364 Q C -0.832 175.184 176.000 0.027 0.000 1.026 364 Q CA -0.624 55.164 55.803 -0.025 0.000 0.940 364 Q CB 2.103 30.797 28.738 -0.075 0.000 1.382 364 Q HN 0.930 nan 8.270 nan 0.000 0.502 365 S N -0.853 114.876 115.700 0.049 0.000 2.547 365 S HA 0.665 5.136 4.470 0.002 0.000 0.270 365 S C -0.996 173.732 174.600 0.213 0.000 1.150 365 S CA -0.800 57.473 58.200 0.122 0.000 0.850 365 S CB 1.111 64.387 63.200 0.126 0.000 1.118 365 S HN 0.690 nan 8.310 nan 0.000 0.461 366 F N -0.416 119.540 119.950 0.010 0.000 2.183 366 F HA -0.142 4.385 4.527 0.001 0.000 0.318 366 F C 0.481 176.277 175.800 -0.006 0.000 1.277 366 F CA 0.818 58.828 58.000 0.016 0.000 0.914 366 F CB -0.415 38.597 39.000 0.020 0.000 4.133 366 F HN 0.838 nan 8.300 nan 0.000 0.140 367 V N 1.200 120.962 119.914 -0.252 0.000 3.406 367 V HA 0.184 4.305 4.120 0.002 0.000 0.266 367 V C 0.102 176.269 176.094 0.122 0.000 1.697 367 V CA 1.292 63.573 62.300 -0.032 0.000 1.046 367 V CB 0.901 32.729 31.823 0.008 0.000 0.879 367 V HN 0.992 nan 8.190 nan 0.000 0.399 368 T N 0.070 114.475 114.554 -0.248 0.000 2.804 368 T HA 0.655 5.006 4.350 0.002 0.000 0.272 368 T C -0.481 174.318 174.700 0.165 0.000 0.986 368 T CA -0.481 61.563 62.100 -0.093 0.000 0.999 368 T CB 1.704 70.403 68.868 -0.281 0.000 1.307 368 T HN 0.339 nan 8.240 nan 0.000 0.586 369 R N -0.171 120.408 120.500 0.132 0.000 2.837 369 R HA 0.498 4.839 4.340 0.002 0.000 0.271 369 R C 1.211 177.594 176.300 0.139 0.000 0.993 369 R CA -0.721 55.497 56.100 0.197 0.000 0.931 369 R CB 1.580 31.954 30.300 0.122 0.000 1.206 369 R HN 0.576 nan 8.270 nan 0.000 0.474 370 S N 0.444 116.229 115.700 0.142 0.000 2.382 370 S HA -0.181 4.290 4.470 0.002 0.000 0.228 370 S C 1.150 175.778 174.600 0.048 0.000 1.027 370 S CA 1.879 60.134 58.200 0.093 0.000 0.991 370 S CB -0.114 63.131 63.200 0.075 0.000 0.823 370 S HN 0.677 nan 8.310 nan 0.000 0.469 371 D N -0.123 120.302 120.400 0.042 0.000 2.201 371 D HA 0.135 4.776 4.640 0.002 0.000 0.209 371 D C 1.078 177.384 176.300 0.011 0.000 0.961 371 D CA 0.534 54.547 54.000 0.021 0.000 0.861 371 D CB 0.085 40.897 40.800 0.019 0.000 0.997 371 D HN 0.241 nan 8.370 nan 0.000 0.486 372 M N -0.591 119.018 119.600 0.015 0.000 2.066 372 M HA 0.406 4.887 4.480 0.002 0.000 0.203 372 M C -0.091 176.202 176.300 -0.013 0.000 1.145 372 M CA 0.620 55.919 55.300 -0.003 0.000 1.084 372 M CB 0.861 33.457 32.600 -0.006 0.000 1.177 372 M HN 0.198 nan 8.290 nan 0.000 0.588 373 G N 0.611 109.397 108.800 -0.024 0.000 3.190 373 G HA2 -0.054 3.907 3.960 0.002 0.000 0.686 373 G HA3 -0.054 3.907 3.960 0.002 0.000 0.686 373 G C -1.053 173.831 174.900 -0.027 0.000 1.033 373 G CA -0.536 44.545 45.100 -0.031 0.000 0.797 373 G HN 1.304 nan 8.290 nan 0.000 0.567 374 C N 2.309 121.604 119.300 -0.010 0.000 2.686 374 C HA 1.035 5.496 4.460 0.002 0.000 0.318 374 C C 1.711 176.716 174.990 0.025 0.000 1.160 374 C CA 0.492 59.507 59.018 -0.005 0.000 1.396 374 C CB 1.271 29.000 27.740 -0.019 0.000 1.924 374 C HN 3.044 nan 8.230 nan 0.000 0.471 375 G N 2.331 111.147 108.800 0.028 0.000 2.704 375 G HA2 -0.186 3.775 3.960 0.002 0.000 0.344 375 G HA3 -0.186 3.775 3.960 0.002 0.000 0.344 375 G C 0.760 175.734 174.900 0.123 0.000 1.200 375 G CA 1.821 46.949 45.100 0.048 0.000 0.962 375 G HN 2.867 nan 8.290 nan 0.000 0.552 376 S N -0.532 115.206 115.700 0.065 0.000 3.572 376 S HA -0.120 4.351 4.470 0.002 0.000 0.394 376 S C 0.760 175.330 174.600 -0.051 0.000 0.923 376 S CA 1.737 59.943 58.200 0.011 0.000 1.291 376 S CB -1.846 61.378 63.200 0.040 0.000 0.914 376 S HN 2.527 nan 8.310 nan 0.000 0.545 377 T N 1.547 116.076 114.554 -0.040 0.000 3.820 377 T HA 0.382 4.733 4.350 0.002 0.000 0.224 377 T C 0.915 175.550 174.700 -0.108 0.000 0.869 377 T CA -0.224 61.843 62.100 -0.055 0.000 0.932 377 T CB -0.688 68.155 68.868 -0.041 0.000 1.259 377 T HN 0.787 nan 8.240 nan 0.000 0.676 378 I N -0.118 120.342 120.570 -0.183 0.000 2.578 378 I HA 0.428 4.599 4.170 0.002 0.000 0.286 378 I C 1.099 177.174 176.117 -0.070 0.000 1.126 378 I CA 0.075 61.295 61.300 -0.133 0.000 1.380 378 I CB -1.122 36.766 38.000 -0.186 0.000 1.408 378 I HN 0.594 nan 8.210 nan 0.000 0.532 379 G N 9.090 117.902 108.800 0.021 0.000 2.693 379 G HA2 -0.305 3.656 3.960 0.002 0.000 0.354 379 G HA3 -0.305 3.656 3.960 0.002 0.000 0.354 379 G C -2.133 172.766 174.900 -0.002 0.000 1.207 379 G CA 0.208 45.362 45.100 0.090 0.000 0.958 379 G HN 0.666 nan 8.290 nan 0.000 0.560 380 P HA 0.359 nan 4.420 nan 0.000 0.257 380 P C 0.400 177.647 177.300 -0.087 0.000 1.189 380 P CA 1.376 64.421 63.100 -0.091 0.000 0.780 380 P CB 0.585 32.224 31.700 -0.101 0.000 0.772 381 I N 2.249 122.772 120.570 -0.079 0.000 4.882 381 I HA -0.201 3.970 4.170 0.002 0.000 0.312 381 I C 0.989 177.084 176.117 -0.038 0.000 0.566 381 I CA 1.727 63.002 61.300 -0.042 0.000 1.552 381 I CB -0.975 37.020 38.000 -0.008 0.000 3.326 381 I HN 0.206 nan 8.210 nan 0.000 1.037 382 T N 0.461 114.989 114.554 -0.044 0.000 3.051 382 T HA 0.465 4.816 4.350 0.002 0.000 0.255 382 T C 1.508 176.189 174.700 -0.031 0.000 1.085 382 T CA 0.746 62.829 62.100 -0.028 0.000 1.109 382 T CB -0.036 68.816 68.868 -0.027 0.000 0.921 382 T HN 0.457 nan 8.240 nan 0.000 0.488 383 A N 1.389 124.145 122.820 -0.107 0.000 2.208 383 A HA 0.255 4.576 4.320 0.002 0.000 0.209 383 A C 2.227 179.647 177.584 -0.273 0.000 1.161 383 A CA 0.321 52.175 52.037 -0.306 0.000 0.782 383 A CB -0.515 18.119 19.000 -0.610 0.000 0.816 383 A HN 0.365 nan 8.150 nan 0.000 0.477 384 S N -0.031 115.578 115.700 -0.152 0.000 2.555 384 S HA -0.074 4.397 4.470 0.002 0.000 0.230 384 S C 1.671 176.225 174.600 -0.076 0.000 0.978 384 S CA 0.766 58.897 58.200 -0.116 0.000 0.934 384 S CB -0.119 63.035 63.200 -0.078 0.000 0.766 384 S HN 0.583 nan 8.310 nan 0.000 0.533 385 Q N 0.810 120.581 119.800 -0.048 0.000 2.364 385 Q HA 0.052 4.393 4.340 0.002 0.000 0.207 385 Q C 1.945 177.960 176.000 0.026 0.000 0.970 385 Q CA 0.504 56.309 55.803 0.003 0.000 0.888 385 Q CB -0.557 28.204 28.738 0.037 0.000 0.951 385 Q HN 0.380 nan 8.270 nan 0.000 0.469 386 V N -1.087 118.820 119.914 -0.012 0.000 2.295 386 V HA -0.085 4.036 4.120 0.002 0.000 0.246 386 V C 1.362 177.404 176.094 -0.087 0.000 1.049 386 V CA 1.725 64.030 62.300 0.008 0.000 1.024 386 V CB -0.563 31.205 31.823 -0.092 0.000 0.648 386 V HN 0.519 nan 8.190 nan 0.000 0.447 387 G N -0.627 108.101 108.800 -0.121 0.000 2.245 387 G HA2 -0.071 3.890 3.960 0.002 0.000 0.116 387 G HA3 -0.071 3.890 3.960 0.002 0.000 0.116 387 G C -0.469 174.345 174.900 -0.144 0.000 1.054 387 G CA -0.194 44.835 45.100 -0.118 0.000 0.728 387 G HN 0.427 nan 8.290 nan 0.000 0.483 388 V N 0.218 120.049 119.914 -0.139 0.000 2.680 388 V HA 0.594 4.715 4.120 0.002 0.000 0.309 388 V C 0.758 176.796 176.094 -0.094 0.000 1.052 388 V CA -1.315 60.912 62.300 -0.122 0.000 0.908 388 V CB 1.806 33.549 31.823 -0.133 0.000 1.001 388 V HN 0.405 nan 8.190 nan 0.000 0.431 389 R N 1.626 122.079 120.500 -0.079 0.000 2.489 389 R HA 0.440 4.781 4.340 0.002 0.000 0.287 389 R C -0.394 175.860 176.300 -0.077 0.000 1.053 389 R CA 0.037 56.095 56.100 -0.070 0.000 1.036 389 R CB 0.375 30.632 30.300 -0.071 0.000 0.966 389 R HN 0.722 nan 8.270 nan 0.000 0.432 390 T N 2.366 116.872 114.554 -0.080 0.000 2.792 390 T HA 0.227 4.577 4.350 0.002 0.000 0.280 390 T C -0.247 174.381 174.700 -0.120 0.000 0.990 390 T CA -0.685 61.351 62.100 -0.107 0.000 0.960 390 T CB 1.750 70.555 68.868 -0.105 0.000 0.939 390 T HN 0.183 nan 8.240 nan 0.000 0.439 391 V N 3.754 123.546 119.914 -0.203 0.000 2.353 391 V HA 0.204 4.325 4.120 0.002 0.000 0.264 391 V C 0.402 176.330 176.094 -0.278 0.000 1.049 391 V CA -0.565 61.573 62.300 -0.269 0.000 0.896 391 V CB 0.711 32.219 31.823 -0.525 0.000 1.025 391 V HN 0.833 nan 8.190 nan 0.000 0.475 392 D N 5.538 125.839 120.400 -0.165 0.000 2.468 392 D HA 0.383 5.024 4.640 0.002 0.000 0.218 392 D C -0.172 176.046 176.300 -0.137 0.000 1.155 392 D CA -0.124 53.784 54.000 -0.152 0.000 0.924 392 D CB 0.782 41.526 40.800 -0.093 0.000 1.029 392 D HN 0.541 nan 8.370 nan 0.000 0.515 393 I N -0.102 120.355 120.570 -0.188 0.000 3.436 393 I HA 0.939 5.110 4.170 0.002 0.000 0.296 393 I C 0.690 176.749 176.117 -0.097 0.000 1.143 393 I CA -0.700 60.534 61.300 -0.111 0.000 1.009 393 I CB 1.816 39.764 38.000 -0.087 0.000 1.301 393 I HN 0.205 nan 8.210 nan 0.000 0.503 394 G N 0.212 108.998 108.800 -0.024 0.000 2.529 394 G HA2 0.576 4.536 3.960 0.002 0.000 0.238 394 G HA3 0.576 4.536 3.960 0.002 0.000 0.238 394 G C -1.976 172.991 174.900 0.111 0.000 1.207 394 G CA -0.832 44.266 45.100 -0.004 0.000 0.928 394 G HN 0.631 nan 8.290 nan 0.000 0.495 395 L N 0.950 122.242 121.223 0.114 0.000 2.436 395 L HA 0.420 4.761 4.340 0.002 0.000 0.268 395 L C -2.617 174.285 176.870 0.054 0.000 0.974 395 L CA -1.863 53.055 54.840 0.130 0.000 0.826 395 L CB 3.032 45.223 42.059 0.221 0.000 1.291 395 L HN 0.200 nan 8.230 nan 0.000 0.406 396 P HA 0.029 nan 4.420 nan 0.000 0.256 396 P C -0.988 176.353 177.300 0.069 0.000 1.189 396 P CA 0.621 63.741 63.100 0.034 0.000 0.808 396 P CB 0.231 31.954 31.700 0.038 0.000 0.793 397 T N 3.941 118.526 114.554 0.051 0.000 3.395 397 T HA 0.382 4.733 4.350 0.002 0.000 0.330 397 T C -0.939 173.842 174.700 0.134 0.000 1.076 397 T CA -0.208 61.954 62.100 0.103 0.000 1.070 397 T CB 0.453 69.371 68.868 0.084 0.000 1.119 397 T HN -0.040 nan 8.240 nan 0.000 0.462 398 F N 1.950 122.004 119.950 0.174 0.000 2.544 398 F HA 0.714 5.241 4.527 0.001 0.000 0.378 398 F C 0.858 176.772 175.800 0.189 0.000 1.112 398 F CA -0.436 57.710 58.000 0.244 0.000 1.115 398 F CB 0.894 40.056 39.000 0.269 0.000 1.436 398 F HN 0.810 nan 8.300 nan 0.000 0.496 399 A N 1.825 125.052 122.820 0.678 0.000 2.610 399 A HA -0.245 4.076 4.320 0.002 0.000 0.299 399 A C 0.156 177.903 177.584 0.271 0.000 1.487 399 A CA 0.762 53.016 52.037 0.363 0.000 0.743 399 A CB -2.383 16.774 19.000 0.262 0.000 1.070 399 A HN 0.652 nan 8.150 nan 0.000 0.439 400 M N -0.383 119.383 119.600 0.277 0.000 1.878 400 M HA 0.426 4.907 4.480 0.002 0.000 0.236 400 M C 1.474 177.928 176.300 0.256 0.000 1.315 400 M CA 1.267 56.702 55.300 0.226 0.000 0.986 400 M CB -0.046 32.658 32.600 0.174 0.000 1.324 400 M HN 0.595 nan 8.290 nan 0.000 0.474 401 H N -1.449 117.656 119.070 0.058 0.000 2.781 401 H HA -0.173 4.384 4.556 0.002 0.000 0.301 401 H C -0.273 175.071 175.328 0.027 0.000 1.124 401 H CA 0.406 56.472 56.048 0.029 0.000 1.154 401 H CB -1.155 28.611 29.762 0.006 0.000 1.355 401 H HN 0.549 nan 8.280 nan 0.000 0.385 402 S N -0.712 115.070 115.700 0.136 0.000 3.132 402 S HA 0.636 5.107 4.470 0.002 0.000 0.322 402 S C 0.432 175.072 174.600 0.068 0.000 1.124 402 S CA -0.471 57.788 58.200 0.098 0.000 0.906 402 S CB 1.312 64.582 63.200 0.116 0.000 1.349 402 S HN 0.269 nan 8.310 nan 0.000 0.686 403 I N 0.829 121.439 120.570 0.067 0.000 3.424 403 I HA 0.572 4.743 4.170 0.002 0.000 0.339 403 I C 0.136 176.279 176.117 0.042 0.000 1.549 403 I CA -0.182 61.142 61.300 0.041 0.000 1.049 403 I CB 0.113 38.137 38.000 0.039 0.000 1.439 403 I HN 0.399 nan 8.210 nan 0.000 0.500 404 R N 1.152 121.685 120.500 0.054 0.000 3.221 404 R HA 0.256 4.597 4.340 0.002 0.000 0.274 404 R C -1.555 174.792 176.300 0.079 0.000 0.909 404 R CA -0.824 55.308 56.100 0.054 0.000 0.803 404 R CB 0.500 30.833 30.300 0.055 0.000 1.513 404 R HN 0.184 nan 8.270 nan 0.000 0.491 405 E N 0.844 121.091 120.200 0.078 0.000 7.553 405 E HA -0.122 4.229 4.350 0.002 0.000 0.426 405 E C -1.921 174.749 176.600 0.116 0.000 0.455 405 E CA 0.836 57.294 56.400 0.096 0.000 0.852 405 E CB -0.195 29.572 29.700 0.112 0.000 0.955 405 E HN 0.853 nan 8.360 nan 0.000 0.262 406 L N 1.093 122.379 121.223 0.105 0.000 3.052 406 L HA 0.146 4.487 4.340 0.002 0.000 0.540 406 L C -0.760 176.186 176.870 0.127 0.000 1.001 406 L CA 2.550 57.460 54.840 0.116 0.000 1.287 406 L CB -0.856 41.285 42.059 0.136 0.000 1.312 406 L HN 1.574 nan 8.230 nan 0.000 0.637 407 A N 4.082 126.968 122.820 0.110 0.000 2.401 407 A HA 0.651 4.972 4.320 0.002 0.000 0.313 407 A C 0.258 177.904 177.584 0.103 0.000 1.013 407 A CA -0.255 51.849 52.037 0.111 0.000 1.034 407 A CB -0.207 18.859 19.000 0.109 0.000 1.324 407 A HN 1.870 nan 8.150 nan 0.000 0.366 408 G N 0.778 109.643 108.800 0.109 0.000 2.474 408 G HA2 0.411 4.372 3.960 0.002 0.000 0.233 408 G HA3 0.411 4.372 3.960 0.002 0.000 0.233 408 G C 0.721 175.687 174.900 0.110 0.000 1.278 408 G CA 0.656 45.827 45.100 0.118 0.000 0.861 408 G HN 1.580 nan 8.290 nan 0.000 0.567 409 S N 0.515 116.284 115.700 0.115 0.000 2.519 409 S HA 0.261 4.732 4.470 0.002 0.000 0.245 409 S C 0.657 175.279 174.600 0.037 0.000 1.152 409 S CA -0.372 57.868 58.200 0.066 0.000 1.175 409 S CB -0.362 62.871 63.200 0.055 0.000 0.829 409 S HN 0.761 nan 8.310 nan 0.000 0.472 410 H N -0.834 118.239 119.070 0.005 0.000 3.710 410 H HA 0.198 4.755 4.556 0.001 0.000 0.245 410 H C 0.859 176.099 175.328 -0.147 0.000 1.011 410 H CA 0.218 56.232 56.048 -0.055 0.000 1.098 410 H CB 0.353 30.149 29.762 0.056 0.000 1.406 410 H HN 0.390 nan 8.280 nan 0.000 0.657 411 D N 2.002 122.508 120.400 0.177 0.000 2.178 411 D HA -0.142 4.499 4.640 0.002 0.000 0.201 411 D C 2.060 178.398 176.300 0.062 0.000 0.980 411 D CA 1.308 55.446 54.000 0.230 0.000 0.842 411 D CB 0.049 40.951 40.800 0.169 0.000 0.948 411 D HN 0.346 nan 8.370 nan 0.000 0.472 412 L N -0.448 120.754 121.223 -0.034 0.000 2.201 412 L HA 0.126 4.467 4.340 0.002 0.000 0.212 412 L C 2.125 178.920 176.870 -0.125 0.000 1.105 412 L CA 1.576 56.363 54.840 -0.088 0.000 0.775 412 L CB -1.791 40.210 42.059 -0.095 0.000 0.913 412 L HN -0.005 nan 8.230 nan 0.000 0.440 413 A N 0.079 122.764 122.820 -0.225 0.000 2.066 413 A HA -0.120 4.201 4.320 0.002 0.000 0.218 413 A C 1.859 179.302 177.584 -0.235 0.000 1.157 413 A CA 1.021 52.901 52.037 -0.262 0.000 0.670 413 A CB -0.799 17.992 19.000 -0.349 0.000 0.804 413 A HN 0.649 nan 8.150 nan 0.000 0.453 414 H N -2.035 117.053 119.070 0.030 0.000 2.520 414 H HA 0.202 4.759 4.556 0.001 0.000 0.279 414 H C 1.744 177.074 175.328 0.005 0.000 0.990 414 H CA 0.688 56.746 56.048 0.016 0.000 1.288 414 H CB 0.159 29.933 29.762 0.020 0.000 1.446 414 H HN 0.370 nan 8.280 nan 0.000 0.538 415 L N 1.372 122.647 121.223 0.087 0.000 2.179 415 L HA -0.076 4.265 4.340 0.002 0.000 0.208 415 L C 2.174 179.056 176.870 0.020 0.000 1.096 415 L CA 0.643 55.513 54.840 0.050 0.000 0.779 415 L CB -0.115 41.936 42.059 -0.013 0.000 0.922 415 L HN 0.287 nan 8.230 nan 0.000 0.443 416 V N -2.796 117.116 119.914 -0.005 0.000 2.379 416 V HA -0.136 3.985 4.120 0.002 0.000 0.245 416 V C 1.716 177.829 176.094 0.031 0.000 1.044 416 V CA 0.941 63.243 62.300 0.003 0.000 1.036 416 V CB -0.915 30.896 31.823 -0.020 0.000 0.664 416 V HN 0.300 nan 8.190 nan 0.000 0.453 417 K N -0.583 119.834 120.400 0.029 0.000 2.140 417 K HA 0.375 4.696 4.320 0.002 0.000 0.237 417 K C 1.032 177.650 176.600 0.031 0.000 1.045 417 K CA 0.603 56.910 56.287 0.033 0.000 0.896 417 K CB 1.251 33.769 32.500 0.031 0.000 1.122 417 K HN 0.138 nan 8.250 nan 0.000 0.503 418 V N -0.791 119.125 119.914 0.002 0.000 0.558 418 V HA -0.451 3.670 4.120 0.002 0.000 0.092 418 V C 1.698 177.826 176.094 0.056 0.000 2.022 418 V CA 2.306 64.578 62.300 -0.047 0.000 3.478 418 V CB -1.449 30.288 31.823 -0.144 0.000 0.770 418 V HN 0.780 nan 8.190 nan 0.000 0.801 419 L N 0.539 121.819 121.223 0.095 0.000 2.141 419 L HA 0.017 4.358 4.340 0.002 0.000 0.209 419 L C 2.459 179.282 176.870 -0.077 0.000 1.094 419 L CA 1.887 56.768 54.840 0.068 0.000 0.763 419 L CB -0.662 41.396 42.059 -0.003 0.000 0.908 419 L HN 0.652 nan 8.230 nan 0.000 0.437 420 G N -0.689 108.134 108.800 0.040 0.000 2.421 420 G HA2 -0.150 3.811 3.960 0.002 0.000 0.217 420 G HA3 -0.150 3.811 3.960 0.002 0.000 0.217 420 G C 1.700 176.691 174.900 0.153 0.000 1.143 420 G CA 0.671 45.868 45.100 0.161 0.000 0.784 420 G HN 0.443 nan 8.290 nan 0.000 0.541 421 A N 0.315 123.194 122.820 0.097 0.000 2.016 421 A HA 0.223 4.544 4.320 0.002 0.000 0.217 421 A C 2.009 179.664 177.584 0.119 0.000 1.162 421 A CA 1.082 53.166 52.037 0.079 0.000 0.662 421 A CB -0.410 18.604 19.000 0.023 0.000 0.812 421 A HN 0.420 nan 8.150 nan 0.000 0.450 422 F N -0.572 119.380 119.950 0.003 0.000 2.234 422 F HA -0.100 4.428 4.527 0.002 0.000 0.299 422 F C 1.300 177.155 175.800 0.092 0.000 1.087 422 F CA 0.868 58.898 58.000 0.050 0.000 1.340 422 F CB -0.299 38.741 39.000 0.066 0.000 1.031 422 F HN 0.278 nan 8.300 nan 0.000 0.500 423 Y N 1.230 121.480 120.300 -0.083 0.000 2.621 423 Y HA 0.380 4.931 4.550 0.002 0.000 0.330 423 Y C 0.733 176.544 175.900 -0.148 0.000 1.219 423 Y CA -0.255 57.737 58.100 -0.179 0.000 1.286 423 Y CB -1.338 37.117 38.460 -0.009 0.000 1.053 423 Y HN 0.163 nan 8.280 nan 0.000 0.498 424 A N -2.020 120.795 122.820 -0.008 0.000 2.609 424 A HA 0.743 5.063 4.320 0.002 0.000 0.291 424 A C 0.069 177.651 177.584 -0.005 0.000 1.096 424 A CA -0.304 51.734 52.037 0.001 0.000 0.684 424 A CB 0.852 19.870 19.000 0.031 0.000 1.282 424 A HN 0.047 nan 8.150 nan 0.000 0.412 425 S N -1.123 114.581 115.700 0.008 0.000 3.522 425 S HA 0.113 4.584 4.470 0.002 0.000 0.829 425 S C -0.019 174.616 174.600 0.059 0.000 1.219 425 S CA 0.491 58.710 58.200 0.031 0.000 1.016 425 S CB -1.100 62.123 63.200 0.038 0.000 0.587 425 S HN 2.293 nan 8.310 nan 0.000 0.357 426 S N 0.000 115.747 115.700 0.079 0.000 2.498 426 S HA 0.000 4.471 4.470 0.002 0.000 0.327 426 S CA 0.000 58.269 58.200 0.115 0.000 1.107 426 S CB 0.000 63.234 63.200 0.056 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517