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 1cf1_1_A DATA FIRST_RESID 10 DATA SEQUENCE HVIFKKISRD KSVTIYLGKR DYIDHVERVE PVDGVVLVDP ELVKGKRVYV DATA SEQUENCE SLTCAFRYGQ EDIDVMGLSF RRDLYFSQVQ VFPPVGASGA TTRLQESLIK DATA SEQUENCE KLGANTYPFL LTFPDYLPCS VMLQPAPQDV GKSCGVDFEI KAFATHSTDV DATA SEQUENCE EEDKIPKKSS VRLLIRKVQH APRDMGPQPR AEASWQFFMS DKPLRLAVSL DATA SEQUENCE SKEIYYHGEP IPVTVAVTNS TEKTVKKIKV LVEQVTNVVL YSSDYYIKTV DATA SEQUENCE AAEEAQEKVP PNSSLTKTLT LVPLLANNRE RRGIALDGKI KHEDTNLASS DATA SEQUENCE TIIKEGIDKT VMGILVSYQI KVKLTVSGLL GELTSSEVAT EVPFRLMHPQ DATA SEQUENCE PEDXXXXXXX XXXXNFVFEE FARQNLKDAG EYKE 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.280 175.328 -0.080 0.000 0.993 10 H CA 0.000 56.053 56.048 0.008 0.000 1.023 10 H CB 0.000 29.838 29.762 0.127 0.000 1.292 11 V N 6.354 126.118 119.914 -0.251 0.000 2.775 11 V HA 0.277 4.397 4.120 -0.001 0.000 0.299 11 V C 0.702 176.286 176.094 -0.850 0.000 1.062 11 V CA 0.119 62.106 62.300 -0.521 0.000 1.063 11 V CB 1.269 32.799 31.823 -0.488 0.000 0.994 11 V HN 0.498 nan 8.190 nan 0.000 0.483 12 I N 3.284 123.278 120.570 -0.959 0.000 2.607 12 I HA 0.446 4.615 4.170 -0.001 0.000 0.290 12 I C -1.195 174.494 176.117 -0.714 0.000 1.129 12 I CA -0.309 60.479 61.300 -0.853 0.000 1.042 12 I CB 2.216 39.644 38.000 -0.952 0.000 1.242 12 I HN 0.443 nan 8.210 nan 0.000 0.421 13 F N 5.201 125.137 119.950 -0.024 0.000 2.422 13 F HA 0.591 5.118 4.527 -0.001 0.000 0.333 13 F C 0.224 176.101 175.800 0.128 0.000 1.095 13 F CA -0.607 57.460 58.000 0.111 0.000 1.038 13 F CB 1.316 40.453 39.000 0.228 0.000 1.156 13 F HN 0.289 nan 8.300 nan 0.000 0.483 14 K N 0.951 121.486 120.400 0.226 0.000 2.512 14 K HA 0.768 5.088 4.320 -0.001 0.000 0.263 14 K C -1.827 174.775 176.600 0.003 0.000 0.966 14 K CA -1.235 54.999 56.287 -0.088 0.000 0.851 14 K CB 2.924 35.146 32.500 -0.462 0.000 1.395 14 K HN 0.617 nan 8.250 nan 0.000 0.440 15 K N 2.187 122.525 120.400 -0.103 0.000 2.535 15 K HA 0.360 4.680 4.320 -0.001 0.000 0.251 15 K C -1.509 175.041 176.600 -0.083 0.000 0.942 15 K CA -0.882 55.382 56.287 -0.038 0.000 0.798 15 K CB 1.710 34.194 32.500 -0.027 0.000 1.267 15 K HN 0.676 nan 8.250 nan 0.000 0.434 16 I N 2.807 123.351 120.570 -0.044 0.000 2.437 16 I HA 0.226 4.396 4.170 -0.001 0.000 0.298 16 I C 0.244 176.352 176.117 -0.015 0.000 0.984 16 I CA 0.144 61.423 61.300 -0.034 0.000 1.214 16 I CB 1.805 39.795 38.000 -0.017 0.000 1.365 16 I HN 0.841 nan 8.210 nan 0.000 0.469 17 S N 6.514 122.208 115.700 -0.011 0.000 2.572 17 S HA 0.024 4.494 4.470 -0.001 0.000 0.267 17 S C 1.477 176.077 174.600 0.001 0.000 1.361 17 S CA 0.223 58.421 58.200 -0.002 0.000 1.009 17 S CB 0.589 63.789 63.200 -0.001 0.000 0.888 17 S HN 0.772 nan 8.310 nan 0.000 0.553 18 R N 0.804 121.307 120.500 0.004 0.000 2.062 18 R HA -0.092 4.247 4.340 -0.001 0.000 0.229 18 R C 1.294 177.596 176.300 0.003 0.000 1.128 18 R CA 1.946 58.049 56.100 0.005 0.000 0.960 18 R CB -0.665 29.638 30.300 0.005 0.000 0.855 18 R HN 0.896 nan 8.270 nan 0.000 0.432 19 D N 0.193 120.594 120.400 0.002 0.000 2.352 19 D HA -0.085 4.554 4.640 -0.001 0.000 0.232 19 D C -0.043 176.255 176.300 -0.004 0.000 1.055 19 D CA 0.259 54.258 54.000 -0.001 0.000 0.891 19 D CB 0.136 40.934 40.800 -0.002 0.000 0.897 19 D HN 0.092 nan 8.370 nan 0.000 0.529 20 K N -0.849 119.549 120.400 -0.002 0.000 3.472 20 K HA -0.207 4.112 4.320 -0.001 0.000 0.315 20 K C 1.283 177.879 176.600 -0.007 0.000 1.320 20 K CA 1.129 57.415 56.287 -0.002 0.000 0.962 20 K CB -2.721 29.779 32.500 0.000 0.000 1.251 20 K HN 0.485 nan 8.250 nan 0.000 0.443 21 S N -1.045 114.646 115.700 -0.016 0.000 2.470 21 S HA 0.187 4.657 4.470 -0.001 0.000 0.225 21 S C 0.831 175.401 174.600 -0.049 0.000 1.006 21 S CA 0.388 58.565 58.200 -0.037 0.000 0.934 21 S CB 0.511 63.684 63.200 -0.045 0.000 0.778 21 S HN 0.076 nan 8.310 nan 0.000 0.517 22 V N 1.317 121.215 119.914 -0.027 0.000 2.760 22 V HA 0.581 4.701 4.120 -0.001 0.000 0.309 22 V C -0.890 175.207 176.094 0.005 0.000 1.077 22 V CA -0.538 61.750 62.300 -0.021 0.000 0.910 22 V CB 2.082 33.885 31.823 -0.034 0.000 1.008 22 V HN 0.326 nan 8.190 nan 0.000 0.424 23 T N 5.329 119.908 114.554 0.042 0.000 2.928 23 T HA 0.638 4.987 4.350 -0.001 0.000 0.296 23 T C -0.547 174.178 174.700 0.042 0.000 1.000 23 T CA -0.251 61.859 62.100 0.017 0.000 0.989 23 T CB 1.214 70.125 68.868 0.072 0.000 1.005 23 T HN 0.397 nan 8.240 nan 0.000 0.442 24 I N 2.815 123.342 120.570 -0.071 0.000 2.437 24 I HA 0.473 4.642 4.170 -0.001 0.000 0.298 24 I C -1.011 175.025 176.117 -0.134 0.000 0.984 24 I CA -0.953 60.364 61.300 0.029 0.000 1.214 24 I CB 1.132 39.139 38.000 0.011 0.000 1.365 24 I HN 0.582 nan 8.210 nan 0.000 0.469 25 Y N 5.772 126.199 120.300 0.212 0.000 2.338 25 Y HA 0.555 5.104 4.550 -0.001 0.000 0.333 25 Y C -0.649 175.353 175.900 0.168 0.000 0.968 25 Y CA -0.711 57.496 58.100 0.179 0.000 1.123 25 Y CB 1.706 40.249 38.460 0.139 0.000 1.165 25 Y HN 0.320 nan 8.280 nan 0.000 0.452 26 L N 1.548 122.959 121.223 0.312 0.000 2.362 26 L HA 0.610 4.949 4.340 -0.001 0.000 0.271 26 L C 1.167 178.216 176.870 0.298 0.000 1.002 26 L CA -0.015 55.019 54.840 0.322 0.000 0.818 26 L CB 2.244 44.550 42.059 0.411 0.000 1.298 26 L HN 0.797 nan 8.230 nan 0.000 0.420 27 G N 2.140 111.066 108.800 0.210 0.000 2.421 27 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.217 27 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.217 27 G C 0.278 175.302 174.900 0.207 0.000 1.143 27 G CA 0.516 45.678 45.100 0.103 0.000 0.784 27 G HN 0.529 nan 8.290 nan 0.000 0.541 28 K N -1.719 118.809 120.400 0.213 0.000 2.509 28 K HA 0.518 4.838 4.320 -0.001 0.000 0.266 28 K C 0.257 176.844 176.600 -0.022 0.000 0.987 28 K CA -0.955 55.344 56.287 0.019 0.000 0.868 28 K CB 1.886 34.153 32.500 -0.388 0.000 1.421 28 K HN -0.207 nan 8.250 nan 0.000 0.444 29 R N 0.344 120.626 120.500 -0.364 0.000 2.189 29 R HA 0.086 4.425 4.340 -0.001 0.000 0.203 29 R C -0.509 175.796 176.300 0.008 0.000 1.012 29 R CA 0.740 56.652 56.100 -0.313 0.000 1.015 29 R CB 0.336 30.106 30.300 -0.882 0.000 0.938 29 R HN 0.583 nan 8.270 nan 0.000 0.472 30 D N -0.336 119.974 120.400 -0.150 0.000 2.505 30 D HA 0.225 4.865 4.640 -0.001 0.000 0.249 30 D C -1.056 175.091 176.300 -0.256 0.000 1.082 30 D CA -0.407 53.550 54.000 -0.072 0.000 0.839 30 D CB 1.512 42.236 40.800 -0.127 0.000 1.317 30 D HN -0.113 nan 8.370 nan 0.000 0.497 31 Y N 0.832 121.090 120.300 -0.070 0.000 2.331 31 Y HA 0.338 4.888 4.550 -0.001 0.000 0.338 31 Y C 0.470 176.287 175.900 -0.139 0.000 0.992 31 Y CA -0.980 57.075 58.100 -0.075 0.000 1.121 31 Y CB 0.963 39.412 38.460 -0.018 0.000 1.184 31 Y HN 0.178 nan 8.280 nan 0.000 0.469 32 I N 3.542 124.099 120.570 -0.021 0.000 2.634 32 I HA 0.054 4.223 4.170 -0.001 0.000 0.284 32 I C 0.180 176.303 176.117 0.011 0.000 1.124 32 I CA -0.007 61.307 61.300 0.023 0.000 1.417 32 I CB 0.343 38.277 38.000 -0.110 0.000 1.396 32 I HN 0.524 nan 8.210 nan 0.000 0.571 33 D N 5.493 125.930 120.400 0.062 0.000 2.389 33 D HA 0.210 4.849 4.640 -0.001 0.000 0.256 33 D C -0.774 175.565 176.300 0.065 0.000 1.239 33 D CA -0.525 53.435 54.000 -0.067 0.000 0.925 33 D CB 0.378 41.094 40.800 -0.140 0.000 1.145 33 D HN 0.621 nan 8.370 nan 0.000 0.542 34 H N -0.127 118.972 119.070 0.048 0.000 2.482 34 H HA 0.351 4.907 4.556 -0.001 0.000 0.344 34 H C 1.580 176.937 175.328 0.049 0.000 1.151 34 H CA -1.187 54.907 56.048 0.076 0.000 1.300 34 H CB 1.315 31.107 29.762 0.050 0.000 1.494 34 H HN -0.083 nan 8.280 nan 0.000 0.542 35 V N 1.270 121.247 119.914 0.105 0.000 2.546 35 V HA -0.296 3.823 4.120 -0.001 0.000 0.254 35 V C 2.016 178.097 176.094 -0.021 0.000 1.076 35 V CA 2.262 64.581 62.300 0.032 0.000 1.087 35 V CB -0.875 30.987 31.823 0.066 0.000 0.674 35 V HN 0.925 nan 8.190 nan 0.000 0.470 36 E N 0.566 120.765 120.200 -0.002 0.000 2.112 36 E HA -0.039 4.311 4.350 -0.001 0.000 0.190 36 E C 1.000 177.527 176.600 -0.122 0.000 0.979 36 E CA 0.535 56.929 56.400 -0.009 0.000 0.814 36 E CB 0.119 29.883 29.700 0.107 0.000 0.762 36 E HN 0.560 nan 8.360 nan 0.000 0.460 37 R N -0.502 119.760 120.500 -0.396 0.000 2.766 37 R HA 0.564 4.904 4.340 -0.001 0.000 0.270 37 R C -1.591 174.428 176.300 -0.470 0.000 1.035 37 R CA -0.747 55.149 56.100 -0.339 0.000 0.911 37 R CB 2.328 32.536 30.300 -0.154 0.000 1.243 37 R HN -0.111 nan 8.270 nan 0.000 0.460 38 V N 0.855 120.649 119.914 -0.200 0.000 2.577 38 V HA 0.291 4.410 4.120 -0.001 0.000 0.303 38 V C -0.436 175.698 176.094 0.066 0.000 1.042 38 V CA -0.976 61.246 62.300 -0.130 0.000 0.872 38 V CB 1.700 33.433 31.823 -0.150 0.000 0.998 38 V HN 0.647 nan 8.190 nan 0.000 0.423 39 E N 5.184 125.452 120.200 0.114 0.000 2.694 39 E HA 0.031 4.381 4.350 -0.001 0.000 0.250 39 E C -2.320 174.510 176.600 0.384 0.000 0.963 39 E CA -0.801 55.739 56.400 0.234 0.000 0.949 39 E CB 0.433 30.280 29.700 0.245 0.000 0.911 39 E HN 0.446 nan 8.360 nan 0.000 0.500 40 P HA 0.029 nan 4.420 nan 0.000 0.274 40 P C -0.827 176.599 177.300 0.209 0.000 1.256 40 P CA -0.386 62.838 63.100 0.207 0.000 0.795 40 P CB 0.650 32.409 31.700 0.099 0.000 1.038 41 V N 2.553 122.448 119.914 -0.032 0.000 2.348 41 V HA 0.236 4.355 4.120 -0.001 0.000 0.270 41 V C -0.031 176.069 176.094 0.010 0.000 1.037 41 V CA -0.122 62.117 62.300 -0.101 0.000 0.872 41 V CB 0.321 31.942 31.823 -0.336 0.000 1.002 41 V HN 0.615 nan 8.190 nan 0.000 0.464 42 D N 3.829 124.243 120.400 0.024 0.000 2.362 42 D HA 0.774 5.414 4.640 -0.001 0.000 0.247 42 D C 0.008 176.086 176.300 -0.370 0.000 1.050 42 D CA -0.408 53.466 54.000 -0.210 0.000 0.839 42 D CB 2.597 43.346 40.800 -0.085 0.000 1.283 42 D HN 0.612 nan 8.370 nan 0.000 0.477 43 G N -0.321 107.915 108.800 -0.940 0.000 2.561 43 G HA2 0.585 4.544 3.960 -0.001 0.000 0.310 43 G HA3 0.585 4.544 3.960 -0.001 0.000 0.310 43 G C -1.277 173.203 174.900 -0.700 0.000 1.292 43 G CA -0.281 44.390 45.100 -0.714 0.000 0.811 43 G HN 1.000 nan 8.290 nan 0.000 0.482 44 V N -2.674 117.192 119.914 -0.080 0.000 3.007 44 V HA 0.887 5.007 4.120 -0.001 0.000 0.311 44 V C -0.721 175.647 176.094 0.458 0.000 1.120 44 V CA -1.058 61.347 62.300 0.175 0.000 0.980 44 V CB 1.464 33.330 31.823 0.071 0.000 1.033 44 V HN 0.851 nan 8.190 nan 0.000 0.429 45 V N 3.759 123.937 119.914 0.439 0.000 2.459 45 V HA 0.545 4.665 4.120 -0.001 0.000 0.295 45 V C -0.458 175.833 176.094 0.328 0.000 1.029 45 V CA -0.468 62.052 62.300 0.367 0.000 0.874 45 V CB 1.504 33.475 31.823 0.247 0.000 0.985 45 V HN 0.854 nan 8.190 nan 0.000 0.438 46 L N 6.087 127.496 121.223 0.309 0.000 2.283 46 L HA 0.574 4.914 4.340 -0.001 0.000 0.281 46 L C -0.297 176.657 176.870 0.140 0.000 1.033 46 L CA 0.119 55.101 54.840 0.237 0.000 0.848 46 L CB 1.317 43.559 42.059 0.305 0.000 1.226 46 L HN 0.534 nan 8.230 nan 0.000 0.429 47 V N 4.679 124.659 119.914 0.110 0.000 2.686 47 V HA 0.346 4.466 4.120 -0.001 0.000 0.295 47 V C -0.338 175.743 176.094 -0.023 0.000 1.057 47 V CA -0.519 61.746 62.300 -0.059 0.000 1.012 47 V CB 1.685 33.295 31.823 -0.354 0.000 1.006 47 V HN 0.803 nan 8.190 nan 0.000 0.477 48 D N 6.574 126.934 120.400 -0.067 0.000 2.428 48 D HA 0.341 4.980 4.640 -0.001 0.000 0.221 48 D C -1.742 174.532 176.300 -0.043 0.000 1.123 48 D CA -1.852 52.131 54.000 -0.029 0.000 0.869 48 D CB 1.902 42.687 40.800 -0.026 0.000 1.032 48 D HN 0.314 nan 8.370 nan 0.000 0.506 49 P HA -0.216 nan 4.420 nan 0.000 0.219 49 P C 1.060 178.373 177.300 0.022 0.000 1.153 49 P CA 1.194 64.319 63.100 0.043 0.000 0.865 49 P CB 0.488 32.238 31.700 0.083 0.000 0.788 50 E N -0.547 119.658 120.200 0.008 0.000 2.001 50 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 50 E C 2.105 178.697 176.600 -0.013 0.000 0.994 50 E CA 1.097 57.499 56.400 0.003 0.000 0.815 50 E CB -1.135 28.566 29.700 0.002 0.000 0.770 50 E HN 0.288 nan 8.360 nan 0.000 0.453 51 L N 0.772 121.980 121.223 -0.026 0.000 2.450 51 L HA -0.085 4.254 4.340 -0.001 0.000 0.224 51 L C 0.865 177.704 176.870 -0.052 0.000 1.149 51 L CA 0.338 55.157 54.840 -0.036 0.000 0.816 51 L CB -0.054 41.984 42.059 -0.035 0.000 0.932 51 L HN -0.146 nan 8.230 nan 0.000 0.449 52 V N 0.640 120.510 119.914 -0.073 0.000 2.271 52 V HA 0.209 4.329 4.120 -0.001 0.000 0.259 52 V C -0.177 175.906 176.094 -0.018 0.000 1.030 52 V CA -0.490 61.748 62.300 -0.103 0.000 0.957 52 V CB 0.411 32.058 31.823 -0.294 0.000 1.186 52 V HN 0.164 nan 8.190 nan 0.000 0.471 53 K N 1.361 121.776 120.400 0.026 0.000 2.292 53 K HA 0.666 4.986 4.320 -0.001 0.000 0.257 53 K C 1.083 177.746 176.600 0.105 0.000 0.940 53 K CA -0.094 56.239 56.287 0.077 0.000 0.811 53 K CB 2.042 34.569 32.500 0.045 0.000 1.120 53 K HN 0.511 nan 8.250 nan 0.000 0.428 54 G N 2.495 111.389 108.800 0.157 0.000 2.304 54 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.252 54 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.252 54 G C -0.104 174.969 174.900 0.288 0.000 1.014 54 G CA 0.617 45.846 45.100 0.216 0.000 0.619 54 G HN 0.582 nan 8.290 nan 0.000 0.525 55 K N 0.657 121.220 120.400 0.272 0.000 2.098 55 K HA 0.757 5.077 4.320 -0.001 0.000 0.261 55 K C 0.177 176.878 176.600 0.169 0.000 0.987 55 K CA -0.923 55.509 56.287 0.241 0.000 0.916 55 K CB 1.254 33.868 32.500 0.190 0.000 1.039 55 K HN 0.408 nan 8.250 nan 0.000 0.455 56 R N 0.856 121.420 120.500 0.107 0.000 2.668 56 R HA 0.491 4.831 4.340 -0.001 0.000 0.279 56 R C -0.922 175.295 176.300 -0.138 0.000 0.976 56 R CA -1.143 54.955 56.100 -0.004 0.000 0.978 56 R CB 1.668 31.879 30.300 -0.148 0.000 1.133 56 R HN 0.287 nan 8.270 nan 0.000 0.484 57 V N 3.014 122.769 119.914 -0.266 0.000 2.409 57 V HA 0.377 4.497 4.120 -0.001 0.000 0.291 57 V C -1.080 174.663 176.094 -0.585 0.000 1.020 57 V CA -0.678 61.407 62.300 -0.359 0.000 0.848 57 V CB 0.862 32.507 31.823 -0.298 0.000 0.990 57 V HN 0.587 nan 8.190 nan 0.000 0.430 58 Y N 3.080 122.992 120.300 -0.647 0.000 2.602 58 Y HA 0.804 5.353 4.550 -0.001 0.000 0.330 58 Y C 0.006 175.463 175.900 -0.738 0.000 1.114 58 Y CA -1.150 56.543 58.100 -0.679 0.000 1.182 58 Y CB 1.961 39.953 38.460 -0.780 0.000 1.305 58 Y HN 0.301 nan 8.280 nan 0.000 0.502 59 V N 1.279 121.013 119.914 -0.300 0.000 2.569 59 V HA 0.476 4.596 4.120 -0.001 0.000 0.301 59 V C -0.843 175.130 176.094 -0.202 0.000 1.044 59 V CA -0.896 61.194 62.300 -0.348 0.000 0.874 59 V CB 1.594 32.983 31.823 -0.723 0.000 1.002 59 V HN 0.827 nan 8.190 nan 0.000 0.424 60 S N 5.037 120.696 115.700 -0.067 0.000 2.578 60 S HA 0.896 5.365 4.470 -0.001 0.000 0.301 60 S C -1.081 173.413 174.600 -0.177 0.000 1.091 60 S CA -0.763 57.354 58.200 -0.139 0.000 1.032 60 S CB 2.180 65.419 63.200 0.064 0.000 1.064 60 S HN 0.748 nan 8.310 nan 0.000 0.508 61 L N 1.901 122.953 121.223 -0.285 0.000 2.343 61 L HA 0.730 5.069 4.340 -0.001 0.000 0.278 61 L C -0.916 175.886 176.870 -0.114 0.000 0.996 61 L CA 0.188 54.931 54.840 -0.162 0.000 0.831 61 L CB 1.485 43.430 42.059 -0.189 0.000 1.232 61 L HN 0.932 nan 8.230 nan 0.000 0.413 62 T N 3.757 118.348 114.554 0.062 0.000 2.861 62 T HA 0.452 4.801 4.350 -0.001 0.000 0.287 62 T C -1.244 173.535 174.700 0.132 0.000 1.003 62 T CA -0.427 61.758 62.100 0.141 0.000 0.977 62 T CB 1.338 70.314 68.868 0.179 0.000 0.996 62 T HN 0.734 nan 8.240 nan 0.000 0.448 63 C N 3.445 122.817 119.300 0.120 0.000 2.346 63 C HA 0.902 5.361 4.460 -0.001 0.000 0.326 63 C C -0.245 174.702 174.990 -0.072 0.000 1.224 63 C CA -0.161 58.788 59.018 -0.115 0.000 1.408 63 C CB -1.368 26.344 27.740 -0.047 0.000 2.089 63 C HN 1.093 nan 8.230 nan 0.000 0.456 64 A N 4.970 127.706 122.820 -0.140 0.000 2.498 64 A HA 0.813 5.133 4.320 -0.001 0.000 0.298 64 A C -1.305 176.278 177.584 -0.001 0.000 1.075 64 A CA -0.467 51.546 52.037 -0.040 0.000 0.714 64 A CB 1.083 20.048 19.000 -0.058 0.000 1.299 64 A HN 1.151 nan 8.150 nan 0.000 0.407 65 F N 2.185 122.104 119.950 -0.052 0.000 2.404 65 F HA 0.730 5.256 4.527 -0.001 0.000 0.339 65 F C 0.498 176.301 175.800 0.004 0.000 1.105 65 F CA -0.471 57.539 58.000 0.017 0.000 1.087 65 F CB 1.119 40.186 39.000 0.112 0.000 1.143 65 F HN 0.709 nan 8.300 nan 0.000 0.491 66 R N 4.851 124.850 120.500 -0.835 0.000 2.744 66 R HA 0.588 4.928 4.340 -0.001 0.000 0.279 66 R C -2.394 173.476 176.300 -0.717 0.000 0.977 66 R CA -0.988 54.753 56.100 -0.598 0.000 0.906 66 R CB 1.942 32.042 30.300 -0.334 0.000 1.197 66 R HN 0.749 nan 8.270 nan 0.000 0.463 67 Y N 0.666 120.689 120.300 -0.462 0.000 2.457 67 Y HA 0.603 5.153 4.550 -0.001 0.000 0.343 67 Y C -0.484 175.304 175.900 -0.186 0.000 0.994 67 Y CA 0.463 58.396 58.100 -0.278 0.000 1.031 67 Y CB 2.612 41.010 38.460 -0.104 0.000 1.246 67 Y HN 1.165 nan 8.280 nan 0.000 0.449 68 G N 4.370 112.956 108.800 -0.357 0.000 2.453 68 G HA2 0.209 4.168 3.960 -0.001 0.000 0.665 68 G HA3 0.209 4.168 3.960 -0.001 0.000 0.665 68 G C -2.040 172.764 174.900 -0.160 0.000 1.411 68 G CA -1.069 43.938 45.100 -0.155 0.000 0.889 68 G HN 0.692 nan 8.290 nan 0.000 0.651 69 Q N -0.661 119.081 119.800 -0.096 0.000 2.572 69 Q HA 0.719 5.059 4.340 -0.001 0.000 0.284 69 Q C -0.823 175.157 176.000 -0.034 0.000 1.091 69 Q CA -1.061 54.700 55.803 -0.071 0.000 0.840 69 Q CB 2.170 30.873 28.738 -0.058 0.000 1.433 69 Q HN 0.495 nan 8.270 nan 0.000 0.471 70 E N 2.053 122.237 120.200 -0.026 0.000 2.256 70 E HA 0.144 4.494 4.350 -0.001 0.000 0.243 70 E C -1.762 174.834 176.600 -0.007 0.000 0.925 70 E CA -0.477 55.915 56.400 -0.014 0.000 0.748 70 E CB 0.343 30.034 29.700 -0.015 0.000 1.206 70 E HN 0.468 nan 8.360 nan 0.000 0.428 71 D N 5.368 125.768 120.400 -0.001 0.000 2.481 71 D HA 0.236 4.875 4.640 -0.001 0.000 0.246 71 D C 0.426 176.729 176.300 0.005 0.000 1.109 71 D CA -0.602 53.400 54.000 0.002 0.000 0.845 71 D CB 0.913 41.717 40.800 0.007 0.000 1.160 71 D HN 0.363 nan 8.370 nan 0.000 0.534 72 I N 1.395 121.966 120.570 0.002 0.000 2.919 72 I HA -0.182 3.988 4.170 -0.001 0.000 0.303 72 I C 0.287 176.407 176.117 0.006 0.000 1.221 72 I CA 0.713 62.015 61.300 0.003 0.000 1.444 72 I CB -0.123 37.877 38.000 -0.000 0.000 1.331 72 I HN 0.475 nan 8.210 nan 0.000 0.572 73 D N 2.760 123.164 120.400 0.007 0.000 2.981 73 D HA -0.124 4.516 4.640 -0.001 0.000 0.223 73 D C -1.074 175.234 176.300 0.013 0.000 1.151 73 D CA 0.677 54.682 54.000 0.009 0.000 0.827 73 D CB -0.693 40.111 40.800 0.007 0.000 1.101 73 D HN 0.209 nan 8.370 nan 0.000 0.426 74 V N 0.780 120.704 119.914 0.016 0.000 2.686 74 V HA 0.329 4.448 4.120 -0.001 0.000 0.306 74 V C 0.515 176.624 176.094 0.025 0.000 1.065 74 V CA -1.010 61.303 62.300 0.022 0.000 0.894 74 V CB 1.923 33.762 31.823 0.027 0.000 1.004 74 V HN 0.280 nan 8.190 nan 0.000 0.424 75 M N 3.558 123.175 119.600 0.029 0.000 2.274 75 M HA 0.126 4.606 4.480 -0.001 0.000 0.377 75 M C 0.820 177.142 176.300 0.038 0.000 1.428 75 M CA 0.664 55.983 55.300 0.032 0.000 0.907 75 M CB 0.016 32.638 32.600 0.037 0.000 1.974 75 M HN 0.925 nan 8.290 nan 0.000 0.479 76 G N 6.472 115.290 108.800 0.029 0.000 2.313 76 G HA2 0.381 4.340 3.960 -0.001 0.000 0.250 76 G HA3 0.381 4.340 3.960 -0.001 0.000 0.250 76 G C -0.946 173.980 174.900 0.043 0.000 1.281 76 G CA -0.615 44.502 45.100 0.028 0.000 0.917 76 G HN 0.705 nan 8.290 nan 0.000 0.501 77 L N 2.876 124.132 121.223 0.054 0.000 2.409 77 L HA 0.783 5.122 4.340 -0.001 0.000 0.272 77 L C -0.319 176.583 176.870 0.055 0.000 0.980 77 L CA -0.552 54.337 54.840 0.081 0.000 0.826 77 L CB 1.595 43.738 42.059 0.141 0.000 1.268 77 L HN 0.735 nan 8.230 nan 0.000 0.407 78 S N 4.256 119.971 115.700 0.025 0.000 2.541 78 S HA 0.772 5.241 4.470 -0.001 0.000 0.271 78 S C -1.429 173.149 174.600 -0.037 0.000 1.133 78 S CA -0.606 57.581 58.200 -0.021 0.000 0.876 78 S CB 2.235 65.410 63.200 -0.041 0.000 1.105 78 S HN 0.499 nan 8.310 nan 0.000 0.470 79 F N 1.926 121.709 119.950 -0.278 0.000 2.561 79 F HA 0.743 5.269 4.527 -0.001 0.000 0.313 79 F C -0.611 175.106 175.800 -0.139 0.000 1.126 79 F CA -0.574 57.258 58.000 -0.280 0.000 0.918 79 F CB 1.782 40.372 39.000 -0.684 0.000 1.199 79 F HN 0.926 nan 8.300 nan 0.000 0.444 80 R N 4.516 124.445 120.500 -0.951 0.000 2.628 80 R HA 0.664 5.004 4.340 -0.001 0.000 0.288 80 R C -1.761 174.047 176.300 -0.819 0.000 0.980 80 R CA -1.024 54.676 56.100 -0.665 0.000 0.891 80 R CB 1.830 31.915 30.300 -0.358 0.000 1.188 80 R HN 0.794 nan 8.270 nan 0.000 0.450 81 R N 2.793 123.063 120.500 -0.382 0.000 2.507 81 R HA 0.238 4.577 4.340 -0.001 0.000 0.298 81 R C -1.592 174.708 176.300 0.000 0.000 1.087 81 R CA -0.505 55.505 56.100 -0.150 0.000 0.917 81 R CB 0.901 31.277 30.300 0.127 0.000 1.173 81 R HN 0.490 nan 8.270 nan 0.000 0.472 82 D N 5.378 125.761 120.400 -0.029 0.000 2.371 82 D HA 0.088 4.728 4.640 -0.001 0.000 0.256 82 D C 0.737 177.096 176.300 0.097 0.000 1.193 82 D CA 0.105 54.117 54.000 0.019 0.000 0.881 82 D CB 1.169 41.955 40.800 -0.023 0.000 1.143 82 D HN 0.592 nan 8.370 nan 0.000 0.473 83 L N 2.034 123.348 121.223 0.152 0.000 2.477 83 L HA 0.113 4.452 4.340 -0.001 0.000 0.220 83 L C -0.062 177.055 176.870 0.411 0.000 1.106 83 L CA 0.161 55.145 54.840 0.239 0.000 0.851 83 L CB 0.104 42.297 42.059 0.223 0.000 0.994 83 L HN 0.400 nan 8.230 nan 0.000 0.462 84 Y N -0.463 119.955 120.300 0.197 0.000 2.522 84 Y HA 0.430 4.979 4.550 -0.001 0.000 0.326 84 Y C -2.085 173.960 175.900 0.242 0.000 1.198 84 Y CA -1.823 56.422 58.100 0.240 0.000 1.112 84 Y CB 1.279 39.880 38.460 0.235 0.000 1.342 84 Y HN -0.137 nan 8.280 nan 0.000 0.460 85 F N 4.303 123.785 119.950 -0.780 0.000 2.581 85 F HA 0.756 5.283 4.527 -0.001 0.000 0.311 85 F C -1.508 173.828 175.800 -0.774 0.000 1.113 85 F CA -0.321 57.318 58.000 -0.601 0.000 0.935 85 F CB 2.040 40.873 39.000 -0.278 0.000 1.232 85 F HN 0.454 nan 8.300 nan 0.000 0.445 86 S N 4.898 119.740 115.700 -1.430 0.000 2.566 86 S HA 0.427 4.896 4.470 -0.001 0.000 0.273 86 S C -1.886 172.151 174.600 -0.939 0.000 1.157 86 S CA -0.461 57.173 58.200 -0.942 0.000 0.938 86 S CB 1.446 64.353 63.200 -0.488 0.000 1.087 86 S HN 0.863 nan 8.310 nan 0.000 0.474 87 Q N 3.057 122.490 119.800 -0.612 0.000 2.375 87 Q HA 0.775 5.114 4.340 -0.001 0.000 0.271 87 Q C -1.841 174.100 176.000 -0.098 0.000 1.074 87 Q CA -0.715 54.893 55.803 -0.325 0.000 0.808 87 Q CB 2.049 30.690 28.738 -0.161 0.000 1.327 87 Q HN 0.557 nan 8.270 nan 0.000 0.441 88 V N 3.208 123.107 119.914 -0.024 0.000 2.686 88 V HA 0.232 4.352 4.120 -0.001 0.000 0.306 88 V C -0.796 175.346 176.094 0.080 0.000 1.065 88 V CA -0.768 61.557 62.300 0.042 0.000 0.894 88 V CB 1.981 33.817 31.823 0.022 0.000 1.004 88 V HN 0.789 nan 8.190 nan 0.000 0.424 89 Q N 2.754 122.604 119.800 0.084 0.000 2.296 89 Q HA 0.327 4.667 4.340 -0.001 0.000 0.263 89 Q C 0.270 176.190 176.000 -0.133 0.000 1.026 89 Q CA 0.041 55.740 55.803 -0.174 0.000 0.912 89 Q CB 1.669 30.236 28.738 -0.285 0.000 1.198 89 Q HN 0.712 nan 8.270 nan 0.000 0.407 90 V N 6.155 125.980 119.914 -0.147 0.000 3.471 90 V HA 0.286 4.405 4.120 -0.001 0.000 0.258 90 V C -0.710 175.367 176.094 -0.029 0.000 1.192 90 V CA 0.503 62.802 62.300 -0.002 0.000 1.116 90 V CB 0.097 31.970 31.823 0.084 0.000 0.792 90 V HN 0.715 nan 8.190 nan 0.000 0.459 91 F N 0.621 120.349 119.950 -0.370 0.000 2.635 91 F HA 0.685 5.212 4.527 -0.001 0.000 0.314 91 F C -3.123 172.426 175.800 -0.419 0.000 1.119 91 F CA -2.393 55.323 58.000 -0.473 0.000 1.000 91 F CB 1.672 40.330 39.000 -0.570 0.000 1.278 91 F HN -0.150 nan 8.300 nan 0.000 0.446 92 P HA 0.265 nan 4.420 nan 0.000 0.271 92 P C -2.626 174.311 177.300 -0.605 0.000 1.218 92 P CA -0.919 61.407 63.100 -1.290 0.000 0.780 92 P CB 0.276 31.405 31.700 -0.952 0.000 0.901 93 P HA -0.080 nan 4.420 nan 0.000 0.259 93 P C -0.859 176.368 177.300 -0.122 0.000 1.155 93 P CA 1.225 64.235 63.100 -0.150 0.000 0.759 93 P CB 0.091 31.792 31.700 0.002 0.000 0.753 94 V N 2.485 122.359 119.914 -0.067 0.000 3.048 94 V HA 0.465 4.585 4.120 -0.001 0.000 0.303 94 V C 0.975 177.063 176.094 -0.011 0.000 1.214 94 V CA -0.705 61.566 62.300 -0.049 0.000 0.984 94 V CB 2.049 33.835 31.823 -0.063 0.000 1.054 94 V HN 0.525 nan 8.190 nan 0.000 0.430 95 G N 1.057 109.856 108.800 -0.001 0.000 3.325 95 G HA2 0.340 4.299 3.960 -0.001 0.000 0.242 95 G HA3 0.340 4.299 3.960 -0.001 0.000 0.242 95 G C 0.863 175.774 174.900 0.018 0.000 1.120 95 G CA 0.593 45.701 45.100 0.013 0.000 1.778 95 G HN 1.178 nan 8.290 nan 0.000 0.610 96 A N -0.314 122.518 122.820 0.021 0.000 2.238 96 A HA 0.349 4.669 4.320 -0.001 0.000 0.208 96 A C 2.068 179.678 177.584 0.043 0.000 1.177 96 A CA 0.934 52.988 52.037 0.029 0.000 0.804 96 A CB 0.257 19.272 19.000 0.025 0.000 0.823 96 A HN 0.331 nan 8.150 nan 0.000 0.482 97 S N -1.780 113.949 115.700 0.049 0.000 2.559 97 S HA 0.458 4.928 4.470 -0.001 0.000 0.226 97 S C 1.109 175.732 174.600 0.037 0.000 1.030 97 S CA 0.588 58.821 58.200 0.056 0.000 0.956 97 S CB 0.403 63.650 63.200 0.078 0.000 0.900 97 S HN 1.463 nan 8.310 nan 0.000 0.510 98 G N 1.987 110.806 108.800 0.031 0.000 2.512 98 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.240 98 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.240 98 G C 0.164 175.077 174.900 0.021 0.000 1.246 98 G CA -0.492 44.623 45.100 0.024 0.000 0.919 98 G HN 0.868 nan 8.290 nan 0.000 0.577 99 A N -1.041 121.789 122.820 0.017 0.000 2.387 99 A HA 0.639 4.959 4.320 -0.001 0.000 0.251 99 A C 0.865 178.456 177.584 0.012 0.000 1.113 99 A CA 1.722 53.767 52.037 0.014 0.000 0.794 99 A CB -0.100 18.907 19.000 0.013 0.000 1.069 99 A HN 1.679 nan 8.150 nan 0.000 0.506 100 T N 0.401 114.961 114.554 0.009 0.000 2.918 100 T HA 0.528 4.877 4.350 -0.001 0.000 0.286 100 T C -0.019 174.682 174.700 0.003 0.000 1.026 100 T CA -0.185 61.918 62.100 0.004 0.000 1.031 100 T CB 1.297 70.168 68.868 0.005 0.000 1.046 100 T HN 0.622 nan 8.240 nan 0.000 0.479 101 T N 2.394 116.946 114.554 -0.004 0.000 2.856 101 T HA 0.167 4.517 4.350 -0.001 0.000 0.292 101 T C 1.707 176.416 174.700 0.015 0.000 0.980 101 T CA -0.695 61.407 62.100 0.004 0.000 1.091 101 T CB 0.743 69.608 68.868 -0.005 0.000 0.936 101 T HN 0.592 nan 8.240 nan 0.000 0.503 102 R N 1.978 122.492 120.500 0.023 0.000 2.355 102 R HA -0.063 4.277 4.340 -0.001 0.000 0.219 102 R C 1.713 178.054 176.300 0.067 0.000 1.107 102 R CA 0.836 56.957 56.100 0.035 0.000 1.021 102 R CB -0.496 29.819 30.300 0.026 0.000 0.852 102 R HN 0.456 nan 8.270 nan 0.000 0.475 103 L N 0.670 121.930 121.223 0.062 0.000 2.168 103 L HA 0.023 4.362 4.340 -0.001 0.000 0.203 103 L C 2.145 179.044 176.870 0.048 0.000 1.078 103 L CA 1.311 56.205 54.840 0.088 0.000 0.780 103 L CB -0.198 41.891 42.059 0.050 0.000 0.939 103 L HN 0.089 nan 8.230 nan 0.000 0.451 104 Q N -0.140 119.662 119.800 0.003 0.000 2.050 104 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 104 Q C 1.998 178.005 176.000 0.012 0.000 0.980 104 Q CA 2.112 57.901 55.803 -0.023 0.000 0.840 104 Q CB -0.261 28.450 28.738 -0.045 0.000 0.898 104 Q HN 0.634 nan 8.270 nan 0.000 0.424 105 E N 0.653 120.868 120.200 0.026 0.000 2.023 105 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 105 E C 2.166 178.805 176.600 0.064 0.000 1.003 105 E CA 1.331 57.748 56.400 0.029 0.000 0.809 105 E CB -0.256 29.459 29.700 0.024 0.000 0.755 105 E HN 0.125 nan 8.360 nan 0.000 0.449 106 S N 0.403 116.172 115.700 0.115 0.000 2.380 106 S HA -0.189 4.281 4.470 -0.001 0.000 0.229 106 S C 1.951 176.747 174.600 0.325 0.000 1.043 106 S CA 1.064 59.380 58.200 0.194 0.000 1.038 106 S CB -0.208 63.179 63.200 0.311 0.000 0.872 106 S HN 0.172 nan 8.310 nan 0.000 0.456 107 L N 0.662 122.056 121.223 0.284 0.000 2.005 107 L HA -0.027 4.313 4.340 -0.001 0.000 0.207 107 L C 2.345 179.259 176.870 0.073 0.000 1.072 107 L CA 1.294 56.251 54.840 0.194 0.000 0.744 107 L CB -0.468 41.555 42.059 -0.061 0.000 0.895 107 L HN 0.363 nan 8.230 nan 0.000 0.433 108 I N -0.186 120.390 120.570 0.010 0.000 2.236 108 I HA -0.381 3.789 4.170 -0.001 0.000 0.249 108 I C 2.468 178.565 176.117 -0.033 0.000 1.102 108 I CA 1.501 62.772 61.300 -0.047 0.000 1.365 108 I CB -0.368 37.596 38.000 -0.061 0.000 1.051 108 I HN 0.290 nan 8.210 nan 0.000 0.420 109 K N 0.966 121.371 120.400 0.009 0.000 1.965 109 K HA -0.217 4.102 4.320 -0.001 0.000 0.214 109 K C 2.076 178.683 176.600 0.012 0.000 1.042 109 K CA 1.426 57.714 56.287 0.002 0.000 0.950 109 K CB -0.343 32.161 32.500 0.007 0.000 0.733 109 K HN -0.061 nan 8.250 nan 0.000 0.441 110 K N 1.396 121.834 120.400 0.063 0.000 2.366 110 K HA -0.138 4.182 4.320 -0.001 0.000 0.202 110 K C 1.551 178.178 176.600 0.045 0.000 1.045 110 K CA 1.196 57.536 56.287 0.088 0.000 0.934 110 K CB -0.068 32.572 32.500 0.234 0.000 0.746 110 K HN 0.155 nan 8.250 nan 0.000 0.470 111 L N -2.344 118.875 121.223 -0.007 0.000 2.347 111 L HA 0.316 4.655 4.340 -0.001 0.000 0.196 111 L C 1.234 178.046 176.870 -0.096 0.000 1.072 111 L CA 0.577 55.355 54.840 -0.103 0.000 0.817 111 L CB -0.065 41.881 42.059 -0.188 0.000 1.029 111 L HN 0.430 nan 8.230 nan 0.000 0.478 112 G N -1.425 107.323 108.800 -0.087 0.000 2.356 112 G HA2 0.231 4.190 3.960 -0.001 0.000 0.288 112 G HA3 0.231 4.190 3.960 -0.001 0.000 0.288 112 G C -0.663 174.171 174.900 -0.109 0.000 1.302 112 G CA -0.149 44.904 45.100 -0.079 0.000 0.887 112 G HN 0.044 nan 8.290 nan 0.000 0.521 113 A N -0.901 121.863 122.820 -0.093 0.000 2.379 113 A HA 0.410 4.730 4.320 -0.001 0.000 0.236 113 A C 0.908 178.381 177.584 -0.185 0.000 1.272 113 A CA 0.900 52.860 52.037 -0.128 0.000 0.886 113 A CB -0.440 18.529 19.000 -0.052 0.000 0.962 113 A HN 0.612 nan 8.150 nan 0.000 0.504 114 N N -0.276 118.337 118.700 -0.146 0.000 2.401 114 N HA 0.170 4.909 4.740 -0.001 0.000 0.264 114 N C -0.827 174.619 175.510 -0.107 0.000 1.238 114 N CA 0.072 53.124 53.050 0.002 0.000 0.889 114 N CB 0.972 39.538 38.487 0.131 0.000 1.196 114 N HN 0.031 nan 8.380 nan 0.000 0.511 115 T N 0.670 114.945 114.554 -0.464 0.000 2.791 115 T HA 0.372 4.721 4.350 -0.001 0.000 0.288 115 T C -1.102 173.303 174.700 -0.492 0.000 0.999 115 T CA -0.308 61.630 62.100 -0.270 0.000 0.952 115 T CB 0.455 69.213 68.868 -0.184 0.000 0.938 115 T HN 0.044 nan 8.240 nan 0.000 0.444 116 Y N 3.625 123.991 120.300 0.111 0.000 2.446 116 Y HA 0.541 5.091 4.550 -0.001 0.000 0.345 116 Y C -2.304 173.667 175.900 0.119 0.000 0.984 116 Y CA -2.936 55.232 58.100 0.114 0.000 1.058 116 Y CB 1.617 40.173 38.460 0.161 0.000 1.220 116 Y HN 0.372 nan 8.280 nan 0.000 0.455 117 P HA 0.380 nan 4.420 nan 0.000 0.284 117 P C -1.237 176.171 177.300 0.180 0.000 1.258 117 P CA -0.247 62.911 63.100 0.096 0.000 0.824 117 P CB 1.470 33.185 31.700 0.024 0.000 1.038 118 F N 0.882 120.868 119.950 0.060 0.000 2.631 118 F HA 0.748 5.275 4.527 -0.001 0.000 0.308 118 F C -2.288 173.521 175.800 0.016 0.000 1.097 118 F CA -1.576 56.441 58.000 0.029 0.000 0.952 118 F CB 1.345 40.355 39.000 0.017 0.000 1.307 118 F HN 0.173 nan 8.300 nan 0.000 0.450 119 L N 4.189 125.545 121.223 0.222 0.000 2.528 119 L HA 0.640 4.980 4.340 -0.001 0.000 0.267 119 L C -2.233 174.707 176.870 0.116 0.000 0.961 119 L CA -0.424 54.474 54.840 0.096 0.000 0.866 119 L CB 1.708 43.777 42.059 0.016 0.000 1.248 119 L HN 0.698 nan 8.230 nan 0.000 0.404 120 L N 3.708 124.982 121.223 0.086 0.000 2.329 120 L HA 0.735 5.075 4.340 -0.001 0.000 0.279 120 L C 0.331 177.102 176.870 -0.165 0.000 1.014 120 L CA -0.246 54.565 54.840 -0.048 0.000 0.814 120 L CB 1.834 43.824 42.059 -0.115 0.000 1.257 120 L HN 0.781 nan 8.230 nan 0.000 0.424 121 T N -0.947 113.518 114.554 -0.149 0.000 2.940 121 T HA 0.709 5.058 4.350 -0.001 0.000 0.288 121 T C -0.348 174.189 174.700 -0.272 0.000 1.033 121 T CA -0.564 61.442 62.100 -0.156 0.000 1.033 121 T CB 1.350 70.200 68.868 -0.030 0.000 1.079 121 T HN 0.083 nan 8.240 nan 0.000 0.496 122 F N 1.740 121.615 119.950 -0.125 0.000 2.404 122 F HA 0.535 5.062 4.527 -0.001 0.000 0.339 122 F C -1.855 173.707 175.800 -0.397 0.000 1.105 122 F CA -2.028 55.806 58.000 -0.276 0.000 1.087 122 F CB 0.728 39.601 39.000 -0.213 0.000 1.143 122 F HN 0.426 nan 8.300 nan 0.000 0.491 123 P HA 0.128 nan 4.420 nan 0.000 0.286 123 P C -0.170 176.859 177.300 -0.453 0.000 1.293 123 P CA -0.262 62.468 63.100 -0.615 0.000 0.770 123 P CB 0.613 31.509 31.700 -1.341 0.000 1.206 124 D N -1.672 118.515 120.400 -0.354 0.000 2.369 124 D HA -0.038 4.602 4.640 -0.001 0.000 0.211 124 D C 0.500 176.757 176.300 -0.072 0.000 1.077 124 D CA 0.216 54.120 54.000 -0.161 0.000 0.842 124 D CB -0.909 39.862 40.800 -0.049 0.000 0.947 124 D HN 0.482 nan 8.370 nan 0.000 0.509 125 Y N -0.850 119.456 120.300 0.010 0.000 2.625 125 Y HA 0.530 5.079 4.550 -0.001 0.000 0.285 125 Y C -0.400 175.537 175.900 0.062 0.000 1.168 125 Y CA -1.304 56.816 58.100 0.035 0.000 1.250 125 Y CB -0.276 38.207 38.460 0.039 0.000 1.130 125 Y HN -0.250 nan 8.280 nan 0.000 0.526 126 L N 3.795 125.044 121.223 0.042 0.000 2.331 126 L HA 0.611 4.950 4.340 -0.001 0.000 0.275 126 L C -2.109 174.861 176.870 0.167 0.000 1.022 126 L CA -2.787 52.143 54.840 0.150 0.000 0.812 126 L CB 1.472 43.621 42.059 0.151 0.000 1.257 126 L HN -0.005 nan 8.230 nan 0.000 0.435 127 P HA 0.261 nan 4.420 nan 0.000 0.279 127 P C -0.700 176.756 177.300 0.261 0.000 1.282 127 P CA -0.471 62.754 63.100 0.209 0.000 0.788 127 P CB 1.036 32.860 31.700 0.207 0.000 1.139 128 C N -1.158 118.253 119.300 0.184 0.000 2.464 128 C HA 0.369 4.828 4.460 -0.001 0.000 0.398 128 C C 1.008 176.159 174.990 0.268 0.000 1.451 128 C CA -0.146 58.942 59.018 0.116 0.000 1.986 128 C CB 0.712 28.477 27.740 0.042 0.000 2.004 128 C HN 0.522 nan 8.230 nan 0.000 0.530 129 S N 0.434 116.259 115.700 0.210 0.000 2.525 129 S HA 0.389 4.858 4.470 -0.001 0.000 0.285 129 S C -0.488 174.225 174.600 0.188 0.000 1.283 129 S CA -0.014 58.357 58.200 0.286 0.000 1.072 129 S CB 0.378 63.697 63.200 0.199 0.000 0.867 129 S HN 0.693 nan 8.310 nan 0.000 0.492 130 V N 6.576 126.600 119.914 0.183 0.000 2.852 130 V HA 0.767 4.887 4.120 -0.001 0.000 0.300 130 V C -1.242 174.912 176.094 0.100 0.000 1.205 130 V CA -0.795 61.581 62.300 0.127 0.000 0.940 130 V CB 1.642 33.544 31.823 0.133 0.000 1.047 130 V HN 0.993 nan 8.190 nan 0.000 0.429 131 M N 6.441 126.067 119.600 0.044 0.000 2.773 131 M HA 0.917 5.397 4.480 -0.001 0.000 0.270 131 M C -1.875 174.389 176.300 -0.061 0.000 1.238 131 M CA -0.870 54.429 55.300 -0.002 0.000 0.832 131 M CB 2.167 34.756 32.600 -0.020 0.000 1.672 131 M HN 1.070 nan 8.290 nan 0.000 0.480 132 L N -1.453 119.707 121.223 -0.106 0.000 2.838 132 L HA 0.739 5.078 4.340 -0.001 0.000 0.266 132 L C -1.878 174.893 176.870 -0.165 0.000 1.040 132 L CA -0.498 54.240 54.840 -0.171 0.000 0.906 132 L CB 2.263 44.140 42.059 -0.303 0.000 1.501 132 L HN 0.894 nan 8.230 nan 0.000 0.407 133 Q N 1.249 120.953 119.800 -0.160 0.000 2.305 133 Q HA 0.538 4.877 4.340 -0.001 0.000 0.271 133 Q C -2.710 173.248 176.000 -0.070 0.000 1.046 133 Q CA -1.824 53.922 55.803 -0.096 0.000 0.798 133 Q CB 3.081 31.790 28.738 -0.047 0.000 1.286 133 Q HN 0.561 nan 8.270 nan 0.000 0.435 134 P HA 0.054 nan 4.420 nan 0.000 0.269 134 P C -1.006 176.346 177.300 0.087 0.000 1.209 134 P CA 0.112 63.289 63.100 0.129 0.000 0.776 134 P CB 0.891 32.700 31.700 0.182 0.000 0.876 135 A N 4.138 127.028 122.820 0.116 0.000 2.246 135 A HA 0.451 4.770 4.320 -0.001 0.000 0.291 135 A C -1.327 176.300 177.584 0.072 0.000 1.103 135 A CA -1.613 50.471 52.037 0.078 0.000 0.844 135 A CB -0.995 18.052 19.000 0.078 0.000 1.136 135 A HN 0.309 nan 8.150 nan 0.000 0.500 136 P HA -0.212 nan 4.420 nan 0.000 0.217 136 P C 0.328 177.653 177.300 0.042 0.000 1.158 136 P CA 1.919 65.043 63.100 0.040 0.000 0.887 136 P CB 0.081 31.798 31.700 0.029 0.000 0.792 137 Q N -1.176 118.652 119.800 0.047 0.000 2.201 137 Q HA 0.191 4.531 4.340 -0.001 0.000 0.217 137 Q C -0.506 175.521 176.000 0.045 0.000 0.860 137 Q CA 0.169 55.996 55.803 0.040 0.000 0.984 137 Q CB -0.461 28.296 28.738 0.032 0.000 1.095 137 Q HN 0.217 nan 8.270 nan 0.000 0.477 138 D N 0.323 120.764 120.400 0.069 0.000 2.232 138 D HA 0.029 4.668 4.640 -0.001 0.000 0.242 138 D C 0.614 176.945 176.300 0.052 0.000 1.093 138 D CA -0.234 53.807 54.000 0.068 0.000 0.845 138 D CB 2.590 43.519 40.800 0.214 0.000 1.124 138 D HN -0.003 nan 8.370 nan 0.000 0.467 139 V N 2.949 122.865 119.914 0.004 0.000 2.548 139 V HA 0.031 4.150 4.120 -0.001 0.000 0.249 139 V C 1.149 177.286 176.094 0.072 0.000 1.055 139 V CA 1.650 63.967 62.300 0.028 0.000 1.065 139 V CB -0.305 31.523 31.823 0.008 0.000 0.681 139 V HN 0.553 nan 8.190 nan 0.000 0.462 140 G N 0.280 109.125 108.800 0.075 0.000 2.716 140 G HA2 0.283 4.242 3.960 -0.001 0.000 0.251 140 G HA3 0.283 4.242 3.960 -0.001 0.000 0.251 140 G C -0.322 174.679 174.900 0.168 0.000 1.224 140 G CA -0.412 44.808 45.100 0.201 0.000 0.891 140 G HN 0.387 nan 8.290 nan 0.000 0.561 141 K N -0.365 120.076 120.400 0.069 0.000 2.258 141 K HA 0.435 4.755 4.320 -0.001 0.000 0.236 141 K C 0.282 176.672 176.600 -0.350 0.000 1.008 141 K CA -0.685 55.498 56.287 -0.174 0.000 0.869 141 K CB 1.532 33.871 32.500 -0.269 0.000 1.171 141 K HN 0.403 nan 8.250 nan 0.000 0.447 142 S N 0.416 115.947 115.700 -0.282 0.000 2.563 142 S HA 0.162 4.632 4.470 -0.001 0.000 0.284 142 S C 0.388 174.747 174.600 -0.402 0.000 1.331 142 S CA -0.376 57.670 58.200 -0.257 0.000 1.047 142 S CB -0.233 62.860 63.200 -0.178 0.000 0.859 142 S HN 0.755 nan 8.310 nan 0.000 0.514 143 C N -0.280 118.859 119.300 -0.267 0.000 3.259 143 C HA 1.002 5.461 4.460 -0.001 0.000 0.344 143 C C -0.117 174.779 174.990 -0.156 0.000 1.401 143 C CA -0.160 58.694 59.018 -0.272 0.000 1.219 143 C CB 0.796 28.448 27.740 -0.146 0.000 1.521 143 C HN 1.205 nan 8.230 nan 0.000 0.455 144 G N -0.601 108.075 108.800 -0.206 0.000 2.322 144 G HA2 0.583 4.543 3.960 -0.001 0.000 0.295 144 G HA3 0.583 4.543 3.960 -0.001 0.000 0.295 144 G C -2.169 172.729 174.900 -0.004 0.000 1.369 144 G CA -0.001 45.080 45.100 -0.031 0.000 0.821 144 G HN 1.658 nan 8.290 nan 0.000 0.536 145 V N 1.708 121.675 119.914 0.089 0.000 2.357 145 V HA 0.479 4.598 4.120 -0.001 0.000 0.284 145 V C -0.932 175.133 176.094 -0.049 0.000 1.018 145 V CA -0.821 61.506 62.300 0.045 0.000 0.841 145 V CB 1.380 33.274 31.823 0.118 0.000 0.991 145 V HN 0.646 nan 8.190 nan 0.000 0.437 146 D N 3.727 124.031 120.400 -0.159 0.000 2.228 146 D HA 0.564 5.203 4.640 -0.001 0.000 0.247 146 D C -0.962 175.166 176.300 -0.288 0.000 0.995 146 D CA -0.130 53.816 54.000 -0.091 0.000 0.903 146 D CB 2.386 43.161 40.800 -0.041 0.000 1.205 146 D HN 0.306 nan 8.370 nan 0.000 0.459 147 F N 0.864 120.887 119.950 0.123 0.000 2.496 147 F HA 0.189 4.715 4.527 -0.001 0.000 0.341 147 F C 0.523 176.391 175.800 0.113 0.000 1.134 147 F CA -0.738 57.358 58.000 0.160 0.000 0.968 147 F CB 1.741 40.875 39.000 0.224 0.000 1.205 147 F HN 0.088 nan 8.300 nan 0.000 0.436 148 E N 4.621 124.938 120.200 0.195 0.000 2.158 148 E HA 0.423 4.773 4.350 -0.001 0.000 0.271 148 E C -1.273 175.360 176.600 0.055 0.000 0.911 148 E CA -0.583 55.879 56.400 0.103 0.000 0.767 148 E CB 1.407 31.136 29.700 0.050 0.000 1.120 148 E HN 0.405 nan 8.360 nan 0.000 0.405 149 I N 4.203 124.771 120.570 -0.003 0.000 2.359 149 I HA 0.329 4.498 4.170 -0.001 0.000 0.294 149 I C -0.107 175.962 176.117 -0.081 0.000 0.987 149 I CA -0.379 60.879 61.300 -0.069 0.000 1.225 149 I CB 1.332 39.276 38.000 -0.093 0.000 1.366 149 I HN 0.559 nan 8.210 nan 0.000 0.466 150 K N 5.218 125.579 120.400 -0.066 0.000 2.581 150 K HA 0.705 5.024 4.320 -0.001 0.000 0.249 150 K C -1.570 175.075 176.600 0.075 0.000 0.966 150 K CA -0.471 55.825 56.287 0.014 0.000 0.811 150 K CB 1.950 34.495 32.500 0.075 0.000 1.223 150 K HN 0.681 nan 8.250 nan 0.000 0.438 151 A N 4.152 126.979 122.820 0.011 0.000 2.305 151 A HA 0.800 5.120 4.320 -0.001 0.000 0.322 151 A C -1.075 176.580 177.584 0.119 0.000 1.187 151 A CA -0.609 51.389 52.037 -0.065 0.000 0.825 151 A CB -0.000 18.915 19.000 -0.142 0.000 1.164 151 A HN 0.656 nan 8.150 nan 0.000 0.498 152 F N -0.246 119.697 119.950 -0.012 0.000 2.641 152 F HA 0.774 5.300 4.527 -0.001 0.000 0.308 152 F C -0.210 175.624 175.800 0.056 0.000 1.105 152 F CA -1.131 56.878 58.000 0.016 0.000 0.964 152 F CB 1.203 40.217 39.000 0.024 0.000 1.294 152 F HN 0.692 nan 8.300 nan 0.000 0.442 153 A N 1.534 124.445 122.820 0.151 0.000 2.301 153 A HA 0.729 5.048 4.320 -0.001 0.000 0.312 153 A C -0.486 177.230 177.584 0.219 0.000 1.182 153 A CA -0.462 51.625 52.037 0.085 0.000 0.826 153 A CB 1.033 20.039 19.000 0.011 0.000 1.134 153 A HN 1.030 nan 8.150 nan 0.000 0.501 154 T N 1.135 115.829 114.554 0.233 0.000 3.011 154 T HA 0.464 4.814 4.350 -0.001 0.000 0.303 154 T C -0.835 174.004 174.700 0.231 0.000 0.997 154 T CA -0.407 61.853 62.100 0.266 0.000 1.007 154 T CB 0.329 69.412 68.868 0.359 0.000 1.017 154 T HN 0.851 nan 8.240 nan 0.000 0.443 155 H N 2.345 121.476 119.070 0.103 0.000 2.544 155 H HA 0.507 5.062 4.556 -0.001 0.000 0.365 155 H C 1.426 176.801 175.328 0.079 0.000 1.268 155 H CA 0.298 56.392 56.048 0.078 0.000 1.400 155 H CB 1.189 30.983 29.762 0.052 0.000 1.538 155 H HN 0.544 nan 8.280 nan 0.000 0.597 156 S N 0.483 115.786 115.700 -0.661 0.000 2.474 156 S HA -0.103 4.366 4.470 -0.001 0.000 0.235 156 S C 1.548 176.055 174.600 -0.156 0.000 0.997 156 S CA 1.320 59.315 58.200 -0.343 0.000 0.949 156 S CB -0.044 62.928 63.200 -0.379 0.000 0.766 156 S HN 0.722 nan 8.310 nan 0.000 0.517 157 T N 1.904 116.428 114.554 -0.050 0.000 3.043 157 T HA -0.001 4.348 4.350 -0.001 0.000 0.263 157 T C 1.098 175.837 174.700 0.066 0.000 1.094 157 T CA 0.719 62.867 62.100 0.081 0.000 1.127 157 T CB -0.121 68.873 68.868 0.209 0.000 0.905 157 T HN 0.386 nan 8.240 nan 0.000 0.490 158 D N 0.940 121.387 120.400 0.078 0.000 2.240 158 D HA 0.049 4.689 4.640 -0.001 0.000 0.206 158 D C 2.134 178.453 176.300 0.031 0.000 0.963 158 D CA 0.476 54.513 54.000 0.061 0.000 0.863 158 D CB -0.048 40.807 40.800 0.093 0.000 0.973 158 D HN 0.229 nan 8.370 nan 0.000 0.501 159 V N 1.210 121.139 119.914 0.025 0.000 2.626 159 V HA -0.187 3.932 4.120 -0.001 0.000 0.252 159 V C 2.389 178.479 176.094 -0.007 0.000 1.067 159 V CA 1.443 63.748 62.300 0.008 0.000 1.081 159 V CB -0.284 31.544 31.823 0.009 0.000 0.686 159 V HN 0.076 nan 8.190 nan 0.000 0.468 160 E N 1.028 121.225 120.200 -0.005 0.000 2.014 160 E HA -0.212 4.138 4.350 -0.001 0.000 0.190 160 E C 2.136 178.732 176.600 -0.006 0.000 0.980 160 E CA 1.342 57.738 56.400 -0.006 0.000 0.807 160 E CB -0.222 29.478 29.700 -0.001 0.000 0.770 160 E HN 0.587 nan 8.360 nan 0.000 0.451 161 E N 0.302 120.503 120.200 0.001 0.000 2.515 161 E HA -0.130 4.220 4.350 -0.001 0.000 0.201 161 E C -0.529 176.062 176.600 -0.015 0.000 1.071 161 E CA 0.628 57.026 56.400 -0.003 0.000 0.880 161 E CB -0.115 29.589 29.700 0.007 0.000 0.828 161 E HN 0.251 nan 8.360 nan 0.000 0.540 162 D N 0.795 121.182 120.400 -0.020 0.000 2.697 162 D HA -0.208 4.431 4.640 -0.001 0.000 0.238 162 D C -0.669 175.603 176.300 -0.047 0.000 1.152 162 D CA 1.328 55.306 54.000 -0.038 0.000 0.666 162 D CB -1.165 39.607 40.800 -0.046 0.000 1.037 162 D HN 0.484 nan 8.370 nan 0.000 0.423 163 K N -0.607 119.773 120.400 -0.033 0.000 2.469 163 K HA 0.737 5.057 4.320 -0.001 0.000 0.254 163 K C -0.663 175.918 176.600 -0.030 0.000 0.939 163 K CA -0.949 55.314 56.287 -0.041 0.000 0.812 163 K CB 2.120 34.606 32.500 -0.023 0.000 1.301 163 K HN -0.015 nan 8.250 nan 0.000 0.433 164 I N 2.402 122.935 120.570 -0.062 0.000 2.437 164 I HA 0.238 4.408 4.170 -0.001 0.000 0.279 164 I C -2.301 173.804 176.117 -0.020 0.000 1.028 164 I CA -2.421 58.852 61.300 -0.045 0.000 1.142 164 I CB 1.701 39.576 38.000 -0.208 0.000 1.266 164 I HN 0.439 nan 8.210 nan 0.000 0.461 165 P HA -0.033 nan 4.420 nan 0.000 0.257 165 P C 0.405 177.717 177.300 0.019 0.000 1.162 165 P CA 0.299 63.414 63.100 0.025 0.000 0.762 165 P CB 0.487 32.215 31.700 0.047 0.000 0.753 166 K N 4.333 124.731 120.400 -0.002 0.000 2.057 166 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 166 K C 1.802 178.407 176.600 0.008 0.000 1.050 166 K CA 1.327 57.610 56.287 -0.007 0.000 0.935 166 K CB -0.175 32.314 32.500 -0.018 0.000 0.715 166 K HN 0.529 nan 8.250 nan 0.000 0.439 167 K N 1.297 121.702 120.400 0.008 0.000 2.160 167 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 167 K C 1.364 177.973 176.600 0.015 0.000 1.047 167 K CA 1.902 58.194 56.287 0.009 0.000 0.930 167 K CB -0.304 32.199 32.500 0.006 0.000 0.720 167 K HN 0.071 nan 8.250 nan 0.000 0.450 168 S N 0.212 115.929 115.700 0.028 0.000 2.526 168 S HA 0.268 4.738 4.470 -0.001 0.000 0.247 168 S C -0.404 174.236 174.600 0.067 0.000 1.076 168 S CA -0.939 57.282 58.200 0.036 0.000 1.105 168 S CB 0.386 63.608 63.200 0.037 0.000 0.793 168 S HN 0.154 nan 8.310 nan 0.000 0.458 169 S N 0.800 116.537 115.700 0.063 0.000 2.548 169 S HA 0.720 5.190 4.470 -0.001 0.000 0.286 169 S C -0.713 173.914 174.600 0.045 0.000 1.098 169 S CA -0.684 57.572 58.200 0.094 0.000 0.930 169 S CB 1.949 65.205 63.200 0.093 0.000 1.070 169 S HN 0.296 nan 8.310 nan 0.000 0.480 170 V N 2.409 122.348 119.914 0.040 0.000 2.604 170 V HA 0.636 4.755 4.120 -0.001 0.000 0.305 170 V C -0.124 175.957 176.094 -0.021 0.000 1.043 170 V CA -0.867 61.430 62.300 -0.005 0.000 0.888 170 V CB 1.686 33.491 31.823 -0.029 0.000 0.995 170 V HN 0.845 nan 8.190 nan 0.000 0.429 171 R N 4.154 124.630 120.500 -0.041 0.000 2.599 171 R HA 0.836 5.176 4.340 -0.001 0.000 0.295 171 R C -2.016 174.215 176.300 -0.116 0.000 0.963 171 R CA -0.688 55.378 56.100 -0.057 0.000 0.883 171 R CB 1.648 31.931 30.300 -0.028 0.000 1.171 171 R HN 0.767 nan 8.270 nan 0.000 0.450 172 L N 4.810 125.931 121.223 -0.170 0.000 2.438 172 L HA 0.417 4.756 4.340 -0.001 0.000 0.270 172 L C -1.291 175.504 176.870 -0.125 0.000 0.972 172 L CA -1.188 53.450 54.840 -0.338 0.000 0.831 172 L CB 2.079 43.690 42.059 -0.746 0.000 1.273 172 L HN 0.460 nan 8.230 nan 0.000 0.405 173 L N 4.924 126.182 121.223 0.060 0.000 2.264 173 L HA 0.486 4.825 4.340 -0.001 0.000 0.287 173 L C 0.112 177.184 176.870 0.336 0.000 1.039 173 L CA -0.052 54.902 54.840 0.189 0.000 0.829 173 L CB 0.952 43.120 42.059 0.181 0.000 1.211 173 L HN 0.396 nan 8.230 nan 0.000 0.427 174 I N 0.310 121.071 120.570 0.318 0.000 2.664 174 I HA 0.615 4.784 4.170 -0.001 0.000 0.308 174 I C 0.022 176.310 176.117 0.285 0.000 0.984 174 I CA -0.909 60.616 61.300 0.375 0.000 1.213 174 I CB 1.244 39.464 38.000 0.367 0.000 1.379 174 I HN 0.441 nan 8.210 nan 0.000 0.501 175 R N 2.590 123.208 120.500 0.197 0.000 2.474 175 R HA 0.402 4.742 4.340 -0.001 0.000 0.295 175 R C -0.771 175.481 176.300 -0.081 0.000 0.980 175 R CA -0.919 55.226 56.100 0.074 0.000 0.934 175 R CB 1.840 32.160 30.300 0.033 0.000 1.101 175 R HN 0.580 nan 8.270 nan 0.000 0.469 176 K N 3.260 123.472 120.400 -0.313 0.000 2.404 176 K HA 0.188 4.508 4.320 -0.001 0.000 0.257 176 K C -0.413 176.036 176.600 -0.251 0.000 1.026 176 K CA -0.531 55.444 56.287 -0.520 0.000 0.951 176 K CB 0.904 32.695 32.500 -1.182 0.000 1.203 176 K HN 0.452 nan 8.250 nan 0.000 0.446 177 V N 1.203 121.026 119.914 -0.152 0.000 2.644 177 V HA 0.404 4.523 4.120 -0.001 0.000 0.295 177 V C -0.484 175.591 176.094 -0.032 0.000 1.053 177 V CA -0.778 61.458 62.300 -0.108 0.000 0.987 177 V CB 1.526 33.203 31.823 -0.243 0.000 1.006 177 V HN 0.746 nan 8.190 nan 0.000 0.472 178 Q N 3.158 122.969 119.800 0.020 0.000 2.322 178 Q HA 0.378 4.718 4.340 -0.001 0.000 0.256 178 Q C -0.690 175.339 176.000 0.050 0.000 0.960 178 Q CA 0.181 56.032 55.803 0.080 0.000 0.934 178 Q CB 0.262 29.072 28.738 0.119 0.000 1.200 178 Q HN 0.948 nan 8.270 nan 0.000 0.435 179 H N 1.596 120.765 119.070 0.165 0.000 2.573 179 H HA 0.635 5.190 4.556 -0.001 0.000 0.351 179 H C -0.697 174.744 175.328 0.189 0.000 1.163 179 H CA -0.578 55.584 56.048 0.189 0.000 1.205 179 H CB 1.884 31.718 29.762 0.120 0.000 1.605 179 H HN 0.807 nan 8.280 nan 0.000 0.525 180 A N 3.125 126.133 122.820 0.314 0.000 2.386 180 A HA 0.292 4.612 4.320 -0.001 0.000 0.248 180 A C -2.229 175.483 177.584 0.212 0.000 1.082 180 A CA -1.185 51.010 52.037 0.264 0.000 0.789 180 A CB -0.346 18.864 19.000 0.350 0.000 1.025 180 A HN 0.395 nan 8.150 nan 0.000 0.490 181 P HA 0.043 nan 4.420 nan 0.000 0.268 181 P C 0.816 178.169 177.300 0.088 0.000 1.208 181 P CA -0.316 62.877 63.100 0.154 0.000 0.777 181 P CB 0.418 32.191 31.700 0.122 0.000 0.875 182 R N 1.943 122.467 120.500 0.040 0.000 2.112 182 R HA -0.112 4.227 4.340 -0.001 0.000 0.242 182 R C 0.439 176.741 176.300 0.003 0.000 1.137 182 R CA 1.855 57.937 56.100 -0.030 0.000 0.944 182 R CB -0.845 29.420 30.300 -0.059 0.000 0.857 182 R HN 0.682 nan 8.270 nan 0.000 0.435 183 D N -0.589 119.827 120.400 0.026 0.000 2.863 183 D HA 0.323 4.963 4.640 -0.001 0.000 0.245 183 D C -0.337 175.986 176.300 0.038 0.000 1.211 183 D CA -0.320 53.696 54.000 0.026 0.000 0.888 183 D CB 1.928 42.737 40.800 0.015 0.000 1.483 183 D HN -0.104 nan 8.370 nan 0.000 0.533 184 M N 0.856 120.480 119.600 0.039 0.000 2.662 184 M HA 0.533 5.012 4.480 -0.001 0.000 0.310 184 M C 0.725 177.041 176.300 0.027 0.000 1.204 184 M CA -0.794 54.530 55.300 0.039 0.000 0.891 184 M CB 2.348 34.977 32.600 0.048 0.000 1.732 184 M HN 0.453 nan 8.290 nan 0.000 0.467 185 G N 0.641 109.454 108.800 0.022 0.000 2.525 185 G HA2 0.503 4.462 3.960 -0.001 0.000 0.276 185 G HA3 0.503 4.462 3.960 -0.001 0.000 0.276 185 G C -2.630 172.277 174.900 0.011 0.000 1.388 185 G CA -0.891 44.218 45.100 0.015 0.000 1.050 185 G HN 0.428 nan 8.290 nan 0.000 0.520 186 P HA 0.198 nan 4.420 nan 0.000 0.271 186 P C -0.576 176.722 177.300 -0.003 0.000 1.218 186 P CA 0.051 63.152 63.100 0.000 0.000 0.780 186 P CB 0.715 32.415 31.700 0.000 0.000 0.901 187 Q N 3.308 123.100 119.800 -0.013 0.000 2.303 187 Q HA 0.290 4.630 4.340 -0.001 0.000 0.257 187 Q C -1.875 174.116 176.000 -0.016 0.000 0.941 187 Q CA -1.747 54.044 55.803 -0.020 0.000 0.931 187 Q CB 0.788 29.497 28.738 -0.049 0.000 1.215 187 Q HN 0.407 nan 8.270 nan 0.000 0.437 188 P HA 0.068 nan 4.420 nan 0.000 0.274 188 P C -0.905 176.399 177.300 0.007 0.000 1.246 188 P CA -0.361 62.740 63.100 0.001 0.000 0.795 188 P CB 0.747 32.451 31.700 0.006 0.000 1.006 189 R N 0.398 120.904 120.500 0.010 0.000 2.441 189 R HA 0.529 4.869 4.340 -0.001 0.000 0.284 189 R C -0.241 176.081 176.300 0.037 0.000 1.070 189 R CA -0.687 55.427 56.100 0.024 0.000 1.047 189 R CB 0.179 30.491 30.300 0.018 0.000 1.016 189 R HN 0.415 nan 8.270 nan 0.000 0.477 190 A N 3.449 126.308 122.820 0.065 0.000 2.805 190 A HA 0.138 4.457 4.320 -0.001 0.000 0.301 190 A C -0.187 177.433 177.584 0.059 0.000 1.557 190 A CA -0.335 51.750 52.037 0.081 0.000 1.254 190 A CB -0.222 18.859 19.000 0.135 0.000 1.114 190 A HN 0.876 nan 8.150 nan 0.000 0.553 191 E N 0.721 120.937 120.200 0.026 0.000 2.259 191 E HA 0.853 5.202 4.350 -0.001 0.000 0.257 191 E C -0.341 176.226 176.600 -0.055 0.000 0.998 191 E CA -0.216 56.182 56.400 -0.004 0.000 0.866 191 E CB 1.780 31.466 29.700 -0.023 0.000 1.220 191 E HN 1.016 nan 8.360 nan 0.000 0.415 192 A N 0.665 123.405 122.820 -0.133 0.000 2.592 192 A HA 0.475 4.795 4.320 -0.001 0.000 0.300 192 A C -1.561 175.698 177.584 -0.541 0.000 0.994 192 A CA -0.439 51.366 52.037 -0.386 0.000 0.707 192 A CB 0.705 19.455 19.000 -0.417 0.000 1.273 192 A HN 0.553 nan 8.150 nan 0.000 0.413 193 S N 0.900 116.115 115.700 -0.808 0.000 2.536 193 S HA 0.877 5.346 4.470 -0.001 0.000 0.271 193 S C -1.115 173.079 174.600 -0.675 0.000 1.134 193 S CA -0.642 57.241 58.200 -0.529 0.000 0.897 193 S CB 1.268 64.340 63.200 -0.214 0.000 1.094 193 S HN 1.043 nan 8.310 nan 0.000 0.473 194 W N 1.051 122.324 121.300 -0.045 0.000 2.781 194 W HA 0.542 5.201 4.660 -0.001 0.000 0.345 194 W C -0.379 176.023 176.519 -0.195 0.000 1.085 194 W CA -0.635 56.599 57.345 -0.185 0.000 1.198 194 W CB 2.253 31.518 29.460 -0.326 0.000 1.423 194 W HN 0.828 nan 8.180 nan 0.000 0.532 195 Q N 2.007 121.756 119.800 -0.085 0.000 2.394 195 Q HA 0.315 4.655 4.340 -0.001 0.000 0.261 195 Q C -1.680 174.191 176.000 -0.216 0.000 1.023 195 Q CA -0.423 55.307 55.803 -0.122 0.000 0.720 195 Q CB 0.709 29.389 28.738 -0.097 0.000 1.241 195 Q HN 0.274 nan 8.270 nan 0.000 0.483 196 F N 3.520 123.433 119.950 -0.063 0.000 2.413 196 F HA 0.355 4.881 4.527 -0.001 0.000 0.359 196 F C -0.308 175.416 175.800 -0.127 0.000 1.122 196 F CA -0.338 57.652 58.000 -0.017 0.000 1.160 196 F CB 0.425 39.421 39.000 -0.007 0.000 1.146 196 F HN 0.430 nan 8.300 nan 0.000 0.514 197 F N 4.211 124.262 119.950 0.168 0.000 2.420 197 F HA 0.463 4.989 4.527 -0.001 0.000 0.352 197 F C 0.210 176.073 175.800 0.104 0.000 1.108 197 F CA -0.390 57.677 58.000 0.111 0.000 1.162 197 F CB 0.886 39.925 39.000 0.065 0.000 1.118 197 F HN 0.238 nan 8.300 nan 0.000 0.510 198 M N 3.014 122.749 119.600 0.225 0.000 2.035 198 M HA 0.224 4.704 4.480 -0.001 0.000 0.286 198 M C -0.093 176.286 176.300 0.131 0.000 0.907 198 M CA -0.442 54.947 55.300 0.148 0.000 0.935 198 M CB 1.536 34.188 32.600 0.087 0.000 1.557 198 M HN 0.636 nan 8.290 nan 0.000 0.426 199 S N 1.252 117.027 115.700 0.125 0.000 3.748 199 S HA -0.135 4.335 4.470 -0.001 0.000 0.329 199 S C -0.042 174.631 174.600 0.122 0.000 1.104 199 S CA 1.022 59.279 58.200 0.095 0.000 0.954 199 S CB -1.234 62.006 63.200 0.067 0.000 0.910 199 S HN 1.044 nan 8.310 nan 0.000 0.494 200 D N -0.871 119.640 120.400 0.186 0.000 3.076 200 D HA -0.138 4.502 4.640 -0.001 0.000 0.218 200 D C -0.235 176.258 176.300 0.322 0.000 1.156 200 D CA 1.590 55.733 54.000 0.238 0.000 0.921 200 D CB -0.226 40.636 40.800 0.104 0.000 1.113 200 D HN 0.429 nan 8.370 nan 0.000 0.418 201 K N 0.475 121.033 120.400 0.263 0.000 2.358 201 K HA 0.410 4.729 4.320 -0.001 0.000 0.260 201 K C -2.554 174.044 176.600 -0.004 0.000 0.956 201 K CA -1.775 54.593 56.287 0.135 0.000 0.834 201 K CB 1.866 34.409 32.500 0.072 0.000 1.102 201 K HN 0.013 nan 8.250 nan 0.000 0.431 202 P HA 0.161 nan 4.420 nan 0.000 0.279 202 P C -0.633 176.530 177.300 -0.227 0.000 1.239 202 P CA -0.723 62.039 63.100 -0.563 0.000 0.789 202 P CB 0.999 32.248 31.700 -0.751 0.000 0.933 203 L N 4.201 125.335 121.223 -0.149 0.000 2.324 203 L HA 0.430 4.770 4.340 -0.001 0.000 0.274 203 L C 0.068 176.976 176.870 0.063 0.000 1.012 203 L CA -0.569 54.262 54.840 -0.015 0.000 0.859 203 L CB 0.611 42.682 42.059 0.020 0.000 1.224 203 L HN 0.236 nan 8.230 nan 0.000 0.429 204 R N 3.613 124.130 120.500 0.027 0.000 2.390 204 R HA 0.554 4.893 4.340 -0.001 0.000 0.291 204 R C -1.245 175.145 176.300 0.150 0.000 1.070 204 R CA -0.661 55.483 56.100 0.074 0.000 1.014 204 R CB 1.274 31.585 30.300 0.019 0.000 1.007 204 R HN 0.596 nan 8.270 nan 0.000 0.466 205 L N 1.944 123.316 121.223 0.248 0.000 2.410 205 L HA 0.644 4.984 4.340 -0.001 0.000 0.270 205 L C -1.524 175.528 176.870 0.304 0.000 0.983 205 L CA -0.260 54.760 54.840 0.299 0.000 0.822 205 L CB 2.072 44.406 42.059 0.457 0.000 1.285 205 L HN 0.727 nan 8.230 nan 0.000 0.409 206 A N 4.600 127.550 122.820 0.217 0.000 2.398 206 A HA 0.793 5.113 4.320 -0.001 0.000 0.301 206 A C -1.438 176.246 177.584 0.167 0.000 1.041 206 A CA -0.231 51.898 52.037 0.154 0.000 0.711 206 A CB 1.685 20.720 19.000 0.058 0.000 1.240 206 A HN 1.273 nan 8.150 nan 0.000 0.420 207 V N 0.455 120.487 119.914 0.196 0.000 2.656 207 V HA 0.970 5.090 4.120 -0.001 0.000 0.307 207 V C -0.280 175.874 176.094 0.101 0.000 1.051 207 V CA -0.178 62.221 62.300 0.165 0.000 0.893 207 V CB 1.116 33.086 31.823 0.245 0.000 0.999 207 V HN 1.526 nan 8.190 nan 0.000 0.426 208 S N 4.429 120.164 115.700 0.059 0.000 2.564 208 S HA 0.888 5.357 4.470 -0.001 0.000 0.274 208 S C -1.107 173.506 174.600 0.022 0.000 1.124 208 S CA -0.938 57.286 58.200 0.039 0.000 0.869 208 S CB 1.894 65.109 63.200 0.024 0.000 1.105 208 S HN 0.891 nan 8.310 nan 0.000 0.472 209 L N 1.652 122.895 121.223 0.034 0.000 2.341 209 L HA 0.499 4.839 4.340 -0.001 0.000 0.267 209 L C 1.353 178.277 176.870 0.091 0.000 1.009 209 L CA -0.990 53.877 54.840 0.045 0.000 0.819 209 L CB 2.349 44.430 42.059 0.037 0.000 1.323 209 L HN 0.959 nan 8.230 nan 0.000 0.425 210 S N 0.860 116.640 115.700 0.134 0.000 2.356 210 S HA -0.100 4.370 4.470 -0.001 0.000 0.223 210 S C 0.414 175.028 174.600 0.023 0.000 1.032 210 S CA 0.849 59.092 58.200 0.071 0.000 1.005 210 S CB -0.346 62.891 63.200 0.061 0.000 0.867 210 S HN 0.684 nan 8.310 nan 0.000 0.449 211 K N 0.516 120.916 120.400 -0.001 0.000 2.263 211 K HA 0.583 4.902 4.320 -0.001 0.000 0.249 211 K C -0.053 176.565 176.600 0.031 0.000 1.076 211 K CA -0.792 55.434 56.287 -0.100 0.000 0.884 211 K CB 0.852 33.156 32.500 -0.326 0.000 1.394 211 K HN -0.015 nan 8.250 nan 0.000 0.476 212 E N 0.084 120.283 120.200 -0.002 0.000 2.460 212 E HA 0.222 4.572 4.350 -0.001 0.000 0.200 212 E C -0.223 176.455 176.600 0.131 0.000 1.011 212 E CA 0.236 56.707 56.400 0.119 0.000 0.912 212 E CB 0.390 30.139 29.700 0.081 0.000 0.953 212 E HN 0.313 nan 8.360 nan 0.000 0.494 213 I N 1.745 122.261 120.570 -0.091 0.000 2.448 213 I HA 0.266 4.435 4.170 -0.001 0.000 0.281 213 I C -1.021 174.773 176.117 -0.538 0.000 1.027 213 I CA -0.786 60.413 61.300 -0.168 0.000 1.111 213 I CB 0.666 38.546 38.000 -0.201 0.000 1.236 213 I HN -0.104 nan 8.210 nan 0.000 0.452 214 Y N 4.913 125.030 120.300 -0.305 0.000 2.488 214 Y HA 0.515 5.065 4.550 -0.001 0.000 0.325 214 Y C -0.338 175.232 175.900 -0.550 0.000 1.204 214 Y CA -0.359 57.473 58.100 -0.447 0.000 1.229 214 Y CB 1.140 39.434 38.460 -0.277 0.000 1.274 214 Y HN 0.282 nan 8.280 nan 0.000 0.493 215 Y N -1.135 119.175 120.300 0.017 0.000 2.487 215 Y HA 0.345 4.894 4.550 -0.001 0.000 0.337 215 Y C -0.282 175.549 175.900 -0.116 0.000 1.076 215 Y CA -1.559 56.504 58.100 -0.061 0.000 1.115 215 Y CB 0.480 38.939 38.460 -0.002 0.000 1.235 215 Y HN 0.510 nan 8.280 nan 0.000 0.468 216 H N 0.679 119.744 119.070 -0.007 0.000 3.070 216 H HA 0.306 4.861 4.556 -0.001 0.000 0.313 216 H C 1.118 176.453 175.328 0.012 0.000 0.997 216 H CA 1.984 57.978 56.048 -0.089 0.000 1.438 216 H CB 0.092 29.696 29.762 -0.263 0.000 1.455 216 H HN 0.881 nan 8.280 nan 0.000 0.575 217 G N 2.398 111.255 108.800 0.095 0.000 2.284 217 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.230 217 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.230 217 G C 0.479 175.424 174.900 0.074 0.000 1.021 217 G CA 0.103 45.253 45.100 0.085 0.000 0.619 217 G HN 0.676 nan 8.290 nan 0.000 0.510 218 E N 2.409 122.670 120.200 0.102 0.000 2.366 218 E HA 0.396 4.745 4.350 -0.001 0.000 0.266 218 E C -2.180 174.468 176.600 0.079 0.000 1.015 218 E CA -1.569 54.903 56.400 0.120 0.000 0.906 218 E CB 0.667 30.483 29.700 0.193 0.000 0.979 218 E HN 0.200 nan 8.360 nan 0.000 0.443 219 P HA 0.055 nan 4.420 nan 0.000 0.271 219 P C -0.853 176.433 177.300 -0.023 0.000 1.216 219 P CA 0.355 63.455 63.100 -0.000 0.000 0.771 219 P CB 0.462 32.167 31.700 0.009 0.000 0.864 220 I N 5.542 125.995 120.570 -0.195 0.000 2.330 220 I HA 0.262 4.432 4.170 -0.001 0.000 0.289 220 I C -2.067 173.877 176.117 -0.288 0.000 1.001 220 I CA -2.444 58.577 61.300 -0.464 0.000 1.193 220 I CB 1.888 39.352 38.000 -0.892 0.000 1.345 220 I HN 0.119 nan 8.210 nan 0.000 0.461 221 P HA 0.167 nan 4.420 nan 0.000 0.274 221 P C -0.481 176.752 177.300 -0.112 0.000 1.504 221 P CA -0.196 62.850 63.100 -0.091 0.000 1.011 221 P CB 0.882 32.575 31.700 -0.012 0.000 1.366 222 V N 4.215 124.053 119.914 -0.127 0.000 2.432 222 V HA 0.227 4.346 4.120 -0.001 0.000 0.271 222 V C 0.934 177.003 176.094 -0.042 0.000 1.046 222 V CA 0.290 62.530 62.300 -0.099 0.000 0.945 222 V CB 0.970 32.731 31.823 -0.103 0.000 0.992 222 V HN 0.418 nan 8.190 nan 0.000 0.471 223 T N 5.052 119.596 114.554 -0.017 0.000 2.758 223 T HA 0.521 4.870 4.350 -0.001 0.000 0.285 223 T C -0.320 174.394 174.700 0.023 0.000 0.981 223 T CA -0.241 61.861 62.100 0.002 0.000 0.965 223 T CB 1.315 70.187 68.868 0.006 0.000 0.927 223 T HN 0.383 nan 8.240 nan 0.000 0.448 224 V N 3.114 123.042 119.914 0.024 0.000 2.417 224 V HA 0.771 4.891 4.120 -0.001 0.000 0.291 224 V C 0.016 176.133 176.094 0.039 0.000 1.024 224 V CA -0.928 61.398 62.300 0.042 0.000 0.861 224 V CB 1.385 33.228 31.823 0.032 0.000 0.985 224 V HN 1.006 nan 8.190 nan 0.000 0.436 225 A N 4.810 127.662 122.820 0.054 0.000 2.323 225 A HA 0.752 5.071 4.320 -0.001 0.000 0.305 225 A C -0.640 176.977 177.584 0.055 0.000 1.275 225 A CA -0.538 51.525 52.037 0.043 0.000 0.804 225 A CB 1.413 20.434 19.000 0.035 0.000 1.152 225 A HN 1.209 nan 8.150 nan 0.000 0.487 226 V N 2.077 122.015 119.914 0.040 0.000 2.459 226 V HA 0.798 4.918 4.120 -0.001 0.000 0.295 226 V C -0.382 175.727 176.094 0.024 0.000 1.029 226 V CA -0.001 62.324 62.300 0.041 0.000 0.874 226 V CB 1.647 33.486 31.823 0.027 0.000 0.985 226 V HN 0.664 nan 8.190 nan 0.000 0.438 227 T N 6.214 120.783 114.554 0.024 0.000 3.253 227 T HA 0.286 4.636 4.350 -0.001 0.000 0.391 227 T C 0.158 174.858 174.700 0.000 0.000 1.527 227 T CA 0.021 62.127 62.100 0.010 0.000 1.268 227 T CB -0.693 68.179 68.868 0.007 0.000 1.126 227 T HN 0.865 nan 8.240 nan 0.000 0.620 228 N N 2.354 121.053 118.700 -0.002 0.000 2.466 228 N HA 0.037 4.777 4.740 -0.001 0.000 0.263 228 N C 0.921 176.424 175.510 -0.010 0.000 1.178 228 N CA -0.437 52.607 53.050 -0.010 0.000 0.983 228 N CB 0.298 38.778 38.487 -0.012 0.000 1.331 228 N HN 0.430 nan 8.380 nan 0.000 0.500 229 S N 1.143 116.833 115.700 -0.016 0.000 2.618 229 S HA 0.093 4.563 4.470 -0.001 0.000 0.242 229 S C 0.544 175.142 174.600 -0.004 0.000 0.972 229 S CA -0.599 57.596 58.200 -0.008 0.000 1.004 229 S CB 0.569 63.764 63.200 -0.009 0.000 0.778 229 S HN 0.311 nan 8.310 nan 0.000 0.459 230 T N 1.370 115.921 114.554 -0.006 0.000 2.897 230 T HA 0.325 4.675 4.350 -0.001 0.000 0.278 230 T C 0.727 175.431 174.700 0.005 0.000 0.981 230 T CA -0.507 61.595 62.100 0.002 0.000 0.973 230 T CB 1.189 70.055 68.868 -0.004 0.000 1.092 230 T HN 0.134 nan 8.240 nan 0.000 0.543 231 E N 0.534 120.741 120.200 0.010 0.000 2.474 231 E HA 0.141 4.490 4.350 -0.001 0.000 0.194 231 E C 0.258 176.859 176.600 0.002 0.000 1.041 231 E CA 0.424 56.828 56.400 0.008 0.000 0.874 231 E CB 0.418 30.126 29.700 0.014 0.000 0.914 231 E HN 0.417 nan 8.360 nan 0.000 0.498 232 K N 0.232 120.630 120.400 -0.002 0.000 2.209 232 K HA 0.357 4.676 4.320 -0.001 0.000 0.238 232 K C -0.090 176.501 176.600 -0.015 0.000 1.028 232 K CA -0.236 56.045 56.287 -0.010 0.000 0.935 232 K CB 1.078 33.569 32.500 -0.015 0.000 1.162 232 K HN -0.236 nan 8.250 nan 0.000 0.485 233 T N 1.138 115.680 114.554 -0.020 0.000 2.812 233 T HA 0.186 4.536 4.350 -0.001 0.000 0.282 233 T C -0.821 173.859 174.700 -0.033 0.000 0.990 233 T CA -0.782 61.305 62.100 -0.022 0.000 0.960 233 T CB 1.208 70.066 68.868 -0.017 0.000 0.948 233 T HN 0.409 nan 8.240 nan 0.000 0.438 234 V N 3.257 123.149 119.914 -0.037 0.000 2.397 234 V HA 0.332 4.452 4.120 -0.001 0.000 0.262 234 V C 1.195 177.266 176.094 -0.039 0.000 1.047 234 V CA -0.084 62.187 62.300 -0.049 0.000 1.003 234 V CB 0.053 31.843 31.823 -0.054 0.000 1.037 234 V HN 0.806 nan 8.190 nan 0.000 0.480 235 K N 2.835 123.211 120.400 -0.040 0.000 2.057 235 K HA -0.031 4.288 4.320 -0.001 0.000 0.207 235 K C 0.748 177.330 176.600 -0.030 0.000 1.049 235 K CA 1.469 57.737 56.287 -0.031 0.000 0.931 235 K CB 0.034 32.516 32.500 -0.030 0.000 0.714 235 K HN 0.697 nan 8.250 nan 0.000 0.440 236 K N 0.088 120.465 120.400 -0.038 0.000 2.532 236 K HA 0.405 4.724 4.320 -0.001 0.000 0.265 236 K C -1.847 174.729 176.600 -0.041 0.000 0.948 236 K CA -0.426 55.841 56.287 -0.034 0.000 0.842 236 K CB 1.500 33.982 32.500 -0.031 0.000 1.392 236 K HN -0.103 nan 8.250 nan 0.000 0.436 237 I N 3.519 124.069 120.570 -0.034 0.000 2.439 237 I HA 0.381 4.550 4.170 -0.001 0.000 0.285 237 I C -0.581 175.519 176.117 -0.029 0.000 1.021 237 I CA -0.774 60.505 61.300 -0.035 0.000 1.091 237 I CB 1.823 39.807 38.000 -0.026 0.000 1.242 237 I HN 0.346 nan 8.210 nan 0.000 0.439 238 K N 5.356 125.736 120.400 -0.033 0.000 2.207 238 K HA 0.778 5.097 4.320 -0.001 0.000 0.255 238 K C -1.246 175.340 176.600 -0.023 0.000 0.941 238 K CA -0.813 55.458 56.287 -0.025 0.000 0.825 238 K CB 3.205 35.690 32.500 -0.025 0.000 1.119 238 K HN 0.231 nan 8.250 nan 0.000 0.430 239 V N 4.414 124.318 119.914 -0.017 0.000 2.577 239 V HA 0.449 4.568 4.120 -0.001 0.000 0.303 239 V C -1.158 174.932 176.094 -0.007 0.000 1.042 239 V CA -0.929 61.363 62.300 -0.013 0.000 0.872 239 V CB 1.426 33.237 31.823 -0.020 0.000 0.998 239 V HN 0.574 nan 8.190 nan 0.000 0.423 240 L N 4.138 125.365 121.223 0.007 0.000 2.409 240 L HA 0.848 5.187 4.340 -0.001 0.000 0.255 240 L C -0.616 176.289 176.870 0.058 0.000 1.027 240 L CA -1.058 53.796 54.840 0.023 0.000 0.834 240 L CB 1.696 43.770 42.059 0.025 0.000 1.426 240 L HN 0.224 nan 8.230 nan 0.000 0.411 241 V N 0.620 120.585 119.914 0.084 0.000 2.347 241 V HA 0.479 4.599 4.120 -0.001 0.000 0.280 241 V C -0.256 175.936 176.094 0.163 0.000 1.021 241 V CA -0.333 62.072 62.300 0.174 0.000 0.847 241 V CB 1.064 33.004 31.823 0.195 0.000 0.990 241 V HN 0.780 nan 8.190 nan 0.000 0.444 242 E N 3.694 123.986 120.200 0.152 0.000 2.179 242 E HA 0.372 4.722 4.350 -0.001 0.000 0.275 242 E C -0.676 175.921 176.600 -0.005 0.000 0.945 242 E CA -0.570 55.872 56.400 0.069 0.000 0.792 242 E CB 2.352 32.074 29.700 0.036 0.000 1.125 242 E HN 0.598 nan 8.360 nan 0.000 0.397 243 Q N 3.216 122.955 119.800 -0.102 0.000 2.431 243 Q HA 0.249 4.589 4.340 -0.001 0.000 0.249 243 Q C -1.278 174.524 176.000 -0.331 0.000 1.025 243 Q CA -0.489 55.072 55.803 -0.402 0.000 0.835 243 Q CB 1.118 29.654 28.738 -0.336 0.000 1.207 243 Q HN 0.307 nan 8.270 nan 0.000 0.490 244 V N 4.280 123.985 119.914 -0.347 0.000 2.432 244 V HA 0.292 4.411 4.120 -0.001 0.000 0.271 244 V C -0.015 175.920 176.094 -0.264 0.000 1.046 244 V CA 0.008 62.144 62.300 -0.275 0.000 0.945 244 V CB 1.427 33.164 31.823 -0.143 0.000 0.992 244 V HN 0.755 nan 8.190 nan 0.000 0.471 245 T N 4.876 119.275 114.554 -0.258 0.000 2.829 245 T HA 0.462 4.812 4.350 -0.001 0.000 0.280 245 T C -0.381 174.309 174.700 -0.016 0.000 0.999 245 T CA -0.607 61.428 62.100 -0.109 0.000 0.983 245 T CB 0.943 69.781 68.868 -0.050 0.000 0.968 245 T HN 0.671 nan 8.240 nan 0.000 0.446 246 N N 1.257 120.002 118.700 0.075 0.000 2.504 246 N HA 0.447 5.187 4.740 -0.001 0.000 0.280 246 N C -0.909 174.695 175.510 0.157 0.000 1.052 246 N CA -0.502 52.640 53.050 0.153 0.000 0.887 246 N CB 1.446 40.021 38.487 0.148 0.000 1.323 246 N HN 0.315 nan 8.380 nan 0.000 0.509 247 V N 2.362 122.407 119.914 0.219 0.000 2.555 247 V HA 0.084 4.204 4.120 -0.001 0.000 0.286 247 V C 1.148 177.308 176.094 0.111 0.000 1.044 247 V CA -0.163 62.273 62.300 0.228 0.000 1.026 247 V CB 1.031 33.083 31.823 0.382 0.000 0.981 247 V HN 0.608 nan 8.190 nan 0.000 0.480 248 V N 2.666 122.591 119.914 0.018 0.000 3.159 248 V HA 0.386 4.506 4.120 -0.001 0.000 0.333 248 V C 0.744 176.743 176.094 -0.159 0.000 1.424 248 V CA 0.423 62.691 62.300 -0.054 0.000 1.125 248 V CB -0.057 31.742 31.823 -0.040 0.000 1.075 248 V HN 0.677 nan 8.190 nan 0.000 0.482 249 L N -1.154 119.908 121.223 -0.268 0.000 2.526 249 L HA 0.337 4.677 4.340 -0.001 0.000 0.210 249 L C 1.970 178.711 176.870 -0.215 0.000 1.048 249 L CA 1.118 55.739 54.840 -0.364 0.000 0.852 249 L CB 0.415 41.897 42.059 -0.962 0.000 1.128 249 L HN 0.484 nan 8.230 nan 0.000 0.482 250 Y N -1.358 118.766 120.300 -0.293 0.000 2.526 250 Y HA 0.285 4.835 4.550 -0.001 0.000 0.265 250 Y C 0.592 176.196 175.900 -0.492 0.000 1.092 250 Y CA -0.174 57.598 58.100 -0.546 0.000 1.277 250 Y CB 1.043 39.109 38.460 -0.656 0.000 1.228 250 Y HN -0.055 nan 8.280 nan 0.000 0.507 251 S N -0.387 115.099 115.700 -0.356 0.000 2.540 251 S HA 0.426 4.895 4.470 -0.001 0.000 0.275 251 S C -0.756 173.803 174.600 -0.069 0.000 1.123 251 S CA -0.643 57.375 58.200 -0.302 0.000 0.907 251 S CB 1.442 64.468 63.200 -0.290 0.000 1.081 251 S HN 0.098 nan 8.310 nan 0.000 0.476 252 S N 3.577 119.240 115.700 -0.061 0.000 3.697 252 S HA 0.187 4.657 4.470 -0.001 0.000 0.207 252 S C -0.447 174.191 174.600 0.062 0.000 1.459 252 S CA -0.532 57.670 58.200 0.005 0.000 1.122 252 S CB -0.693 62.489 63.200 -0.031 0.000 1.311 252 S HN 0.636 nan 8.310 nan 0.000 0.487 253 D N 1.638 122.117 120.400 0.133 0.000 2.382 253 D HA 0.178 4.818 4.640 -0.001 0.000 0.240 253 D C -0.343 176.025 176.300 0.113 0.000 1.146 253 D CA 0.227 54.286 54.000 0.098 0.000 0.897 253 D CB 0.359 41.287 40.800 0.214 0.000 1.197 253 D HN 0.451 nan 8.370 nan 0.000 0.432 254 Y N 0.982 121.142 120.300 -0.233 0.000 2.361 254 Y HA 0.366 4.915 4.550 -0.001 0.000 0.328 254 Y C -1.841 173.884 175.900 -0.291 0.000 1.044 254 Y CA -0.800 57.217 58.100 -0.138 0.000 1.085 254 Y CB 0.798 39.205 38.460 -0.089 0.000 1.194 254 Y HN 0.253 nan 8.280 nan 0.000 0.438 255 Y N 6.685 126.670 120.300 -0.526 0.000 2.499 255 Y HA 0.676 5.226 4.550 -0.001 0.000 0.347 255 Y C -0.812 174.702 175.900 -0.643 0.000 0.987 255 Y CA -1.446 56.410 58.100 -0.406 0.000 1.044 255 Y CB 2.310 40.657 38.460 -0.188 0.000 1.245 255 Y HN 0.621 nan 8.280 nan 0.000 0.461 256 I N 3.439 123.872 120.570 -0.228 0.000 2.590 256 I HA 0.400 4.569 4.170 -0.001 0.000 0.283 256 I C -1.862 174.227 176.117 -0.047 0.000 1.154 256 I CA -0.562 60.623 61.300 -0.192 0.000 1.067 256 I CB 0.523 38.438 38.000 -0.142 0.000 1.243 256 I HN 0.490 nan 8.210 nan 0.000 0.451 257 K N 4.116 124.492 120.400 -0.039 0.000 2.350 257 K HA 0.580 4.899 4.320 -0.001 0.000 0.241 257 K C -0.698 175.910 176.600 0.013 0.000 0.994 257 K CA -0.823 55.465 56.287 0.002 0.000 0.839 257 K CB 1.871 34.379 32.500 0.012 0.000 1.244 257 K HN 0.401 nan 8.250 nan 0.000 0.443 258 T N 1.193 115.765 114.554 0.030 0.000 2.743 258 T HA 0.215 4.565 4.350 -0.001 0.000 0.293 258 T C 1.021 175.754 174.700 0.055 0.000 0.945 258 T CA -0.555 61.572 62.100 0.044 0.000 1.030 258 T CB 0.409 69.298 68.868 0.035 0.000 0.912 258 T HN 0.398 nan 8.240 nan 0.000 0.483 259 V N 0.126 120.090 119.914 0.082 0.000 3.427 259 V HA 0.814 4.934 4.120 -0.001 0.000 0.305 259 V C 0.328 176.465 176.094 0.072 0.000 1.412 259 V CA -0.231 62.123 62.300 0.090 0.000 1.086 259 V CB -0.863 31.047 31.823 0.145 0.000 0.964 259 V HN 0.986 nan 8.190 nan 0.000 0.439 260 A N -0.293 122.561 122.820 0.058 0.000 2.580 260 A HA 0.895 5.215 4.320 -0.001 0.000 0.301 260 A C -0.796 176.803 177.584 0.024 0.000 1.054 260 A CA 0.199 52.256 52.037 0.034 0.000 0.751 260 A CB 0.682 19.697 19.000 0.024 0.000 1.275 260 A HN 1.840 nan 8.150 nan 0.000 0.403 261 A N 1.708 124.535 122.820 0.011 0.000 2.566 261 A HA 0.893 5.212 4.320 -0.001 0.000 0.297 261 A C -1.231 176.351 177.584 -0.004 0.000 1.059 261 A CA -0.411 51.629 52.037 0.004 0.000 0.691 261 A CB 1.521 20.526 19.000 0.009 0.000 1.282 261 A HN 0.773 nan 8.150 nan 0.000 0.401 262 E N 0.509 120.703 120.200 -0.010 0.000 2.413 262 E HA 0.534 4.884 4.350 -0.001 0.000 0.277 262 E C -1.369 175.223 176.600 -0.014 0.000 0.958 262 E CA -0.413 55.980 56.400 -0.013 0.000 0.779 262 E CB 2.372 32.060 29.700 -0.019 0.000 1.278 262 E HN 0.827 nan 8.360 nan 0.000 0.456 263 E N -0.377 119.815 120.200 -0.013 0.000 2.356 263 E HA 0.785 5.135 4.350 -0.001 0.000 0.275 263 E C -1.100 175.492 176.600 -0.014 0.000 0.904 263 E CA -1.169 55.222 56.400 -0.015 0.000 0.757 263 E CB 1.872 31.564 29.700 -0.014 0.000 1.232 263 E HN 0.398 nan 8.360 nan 0.000 0.442 264 A N 1.716 124.527 122.820 -0.015 0.000 2.304 264 A HA 0.201 4.520 4.320 -0.001 0.000 0.271 264 A C 0.571 178.147 177.584 -0.012 0.000 1.091 264 A CA -0.443 51.586 52.037 -0.013 0.000 0.812 264 A CB 0.842 19.834 19.000 -0.012 0.000 1.056 264 A HN 0.650 nan 8.150 nan 0.000 0.489 265 Q N 0.144 119.938 119.800 -0.010 0.000 2.302 265 Q HA 0.047 4.386 4.340 -0.001 0.000 0.202 265 Q C 0.136 176.130 176.000 -0.010 0.000 0.936 265 Q CA 0.629 56.426 55.803 -0.010 0.000 0.886 265 Q CB -0.334 28.399 28.738 -0.008 0.000 0.986 265 Q HN 0.853 nan 8.270 nan 0.000 0.487 266 E N 1.294 121.488 120.200 -0.009 0.000 2.478 266 E HA 0.060 4.409 4.350 -0.001 0.000 0.262 266 E C -0.265 176.327 176.600 -0.012 0.000 1.243 266 E CA 0.676 57.071 56.400 -0.009 0.000 1.039 266 E CB 0.422 30.117 29.700 -0.008 0.000 0.983 266 E HN -0.070 nan 8.360 nan 0.000 0.479 267 K N -0.637 119.756 120.400 -0.012 0.000 2.512 267 K HA 0.548 4.867 4.320 -0.001 0.000 0.263 267 K C -1.537 175.055 176.600 -0.013 0.000 0.966 267 K CA -0.853 55.425 56.287 -0.015 0.000 0.851 267 K CB 2.343 34.835 32.500 -0.014 0.000 1.395 267 K HN 0.107 nan 8.250 nan 0.000 0.440 268 V N 2.984 122.889 119.914 -0.016 0.000 2.276 268 V HA 0.234 4.353 4.120 -0.001 0.000 0.268 268 V C -2.418 173.668 176.094 -0.013 0.000 1.032 268 V CA -1.899 60.393 62.300 -0.013 0.000 0.810 268 V CB 0.739 32.553 31.823 -0.014 0.000 1.060 268 V HN 0.580 nan 8.190 nan 0.000 0.446 269 P HA 0.153 nan 4.420 nan 0.000 0.270 269 P C -2.549 174.747 177.300 -0.007 0.000 1.227 269 P CA -0.932 62.163 63.100 -0.008 0.000 0.788 269 P CB -0.063 31.634 31.700 -0.006 0.000 0.926 270 P HA -0.043 nan 4.420 nan 0.000 0.266 270 P C -0.484 176.815 177.300 -0.001 0.000 1.193 270 P CA 0.725 63.823 63.100 -0.003 0.000 0.770 270 P CB -0.281 31.419 31.700 -0.001 0.000 0.836 271 N N -0.591 118.109 118.700 -0.000 0.000 2.688 271 N HA -0.155 4.585 4.740 -0.001 0.000 0.258 271 N C -0.805 174.706 175.510 0.001 0.000 1.016 271 N CA 1.377 54.428 53.050 0.001 0.000 0.747 271 N CB -1.367 37.122 38.487 0.004 0.000 0.895 271 N HN 0.502 nan 8.380 nan 0.000 0.543 272 S N -2.809 112.891 115.700 -0.001 0.000 2.550 272 S HA 0.803 5.273 4.470 -0.001 0.000 0.270 272 S C -0.458 174.142 174.600 -0.000 0.000 1.145 272 S CA -0.899 57.301 58.200 -0.000 0.000 0.852 272 S CB 2.239 65.438 63.200 -0.001 0.000 1.119 272 S HN 0.032 nan 8.310 nan 0.000 0.465 273 S N 0.378 116.079 115.700 0.001 0.000 2.766 273 S HA 0.946 5.415 4.470 -0.001 0.000 0.307 273 S C -1.260 173.341 174.600 0.003 0.000 1.121 273 S CA -0.728 57.474 58.200 0.003 0.000 0.980 273 S CB 1.254 64.457 63.200 0.005 0.000 1.159 273 S HN 1.267 nan 8.310 nan 0.000 0.546 274 L N 0.888 122.114 121.223 0.005 0.000 2.666 274 L HA 0.522 4.861 4.340 -0.001 0.000 0.259 274 L C -1.628 175.247 176.870 0.009 0.000 0.919 274 L CA 0.149 54.992 54.840 0.005 0.000 0.927 274 L CB 1.676 43.736 42.059 0.001 0.000 1.423 274 L HN 0.629 nan 8.230 nan 0.000 0.426 275 T N 3.593 118.152 114.554 0.007 0.000 2.906 275 T HA 0.657 5.007 4.350 -0.001 0.000 0.302 275 T C -0.931 173.772 174.700 0.006 0.000 1.002 275 T CA -0.541 61.565 62.100 0.010 0.000 0.988 275 T CB 1.310 70.183 68.868 0.009 0.000 0.972 275 T HN 0.630 nan 8.240 nan 0.000 0.447 276 K N 1.655 122.058 120.400 0.005 0.000 2.400 276 K HA 0.799 5.119 4.320 -0.001 0.000 0.246 276 K C -0.972 175.628 176.600 -0.001 0.000 0.995 276 K CA -0.643 55.645 56.287 0.001 0.000 0.840 276 K CB 2.189 34.688 32.500 -0.002 0.000 1.293 276 K HN 0.485 nan 8.250 nan 0.000 0.445 277 T N 3.044 117.595 114.554 -0.005 0.000 3.050 277 T HA 0.485 4.835 4.350 -0.001 0.000 0.310 277 T C -1.326 173.363 174.700 -0.018 0.000 0.978 277 T CA -0.758 61.336 62.100 -0.011 0.000 1.013 277 T CB 0.062 68.926 68.868 -0.008 0.000 1.000 277 T HN 0.414 nan 8.240 nan 0.000 0.447 278 L N 3.628 124.836 121.223 -0.026 0.000 2.344 278 L HA 0.659 4.999 4.340 -0.001 0.000 0.272 278 L C 0.346 177.185 176.870 -0.051 0.000 1.035 278 L CA -1.051 53.770 54.840 -0.033 0.000 0.807 278 L CB 2.021 44.062 42.059 -0.031 0.000 1.237 278 L HN 0.556 nan 8.230 nan 0.000 0.442 279 T N 3.077 117.601 114.554 -0.049 0.000 2.786 279 T HA 0.656 5.005 4.350 -0.001 0.000 0.283 279 T C -0.454 174.205 174.700 -0.069 0.000 0.992 279 T CA -0.394 61.667 62.100 -0.066 0.000 0.954 279 T CB 1.227 70.069 68.868 -0.044 0.000 0.934 279 T HN 0.130 nan 8.240 nan 0.000 0.440 280 L N 3.081 124.241 121.223 -0.105 0.000 2.333 280 L HA 0.747 5.087 4.340 -0.001 0.000 0.269 280 L C -0.442 176.368 176.870 -0.100 0.000 1.010 280 L CA -0.883 53.903 54.840 -0.089 0.000 0.818 280 L CB 1.947 43.950 42.059 -0.093 0.000 1.306 280 L HN 0.344 nan 8.230 nan 0.000 0.430 281 V N 1.901 121.781 119.914 -0.058 0.000 2.385 281 V HA 0.327 4.447 4.120 -0.001 0.000 0.277 281 V C -2.387 173.693 176.094 -0.022 0.000 1.012 281 V CA -1.425 60.847 62.300 -0.045 0.000 0.832 281 V CB 1.305 33.118 31.823 -0.017 0.000 1.028 281 V HN 0.571 nan 8.190 nan 0.000 0.436 282 P HA 0.236 nan 4.420 nan 0.000 0.258 282 P C -0.771 176.540 177.300 0.018 0.000 1.214 282 P CA 0.650 63.750 63.100 -0.000 0.000 0.872 282 P CB 0.134 31.808 31.700 -0.042 0.000 0.890 283 L N 2.944 124.195 121.223 0.047 0.000 2.422 283 L HA 0.294 4.634 4.340 -0.001 0.000 0.264 283 L C 1.153 178.064 176.870 0.068 0.000 0.984 283 L CA -0.959 53.920 54.840 0.064 0.000 0.819 283 L CB 2.128 44.218 42.059 0.050 0.000 1.330 283 L HN 0.100 nan 8.230 nan 0.000 0.410 284 L N 2.920 124.188 121.223 0.075 0.000 2.083 284 L HA -0.066 4.274 4.340 -0.001 0.000 0.209 284 L C 2.304 179.203 176.870 0.048 0.000 1.083 284 L CA 2.367 57.245 54.840 0.063 0.000 0.752 284 L CB -0.413 41.680 42.059 0.057 0.000 0.899 284 L HN 0.816 nan 8.230 nan 0.000 0.433 285 A N -0.785 122.062 122.820 0.045 0.000 2.178 285 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 285 A C 1.865 179.470 177.584 0.035 0.000 1.157 285 A CA 1.285 53.344 52.037 0.038 0.000 0.689 285 A CB -0.780 18.241 19.000 0.035 0.000 0.787 285 A HN 0.593 nan 8.150 nan 0.000 0.465 286 N N 0.490 119.212 118.700 0.037 0.000 2.453 286 N HA -0.054 4.685 4.740 -0.001 0.000 0.183 286 N C 0.129 175.657 175.510 0.030 0.000 1.041 286 N CA 0.655 53.724 53.050 0.032 0.000 0.900 286 N CB -0.187 38.319 38.487 0.033 0.000 0.961 286 N HN 0.531 nan 8.380 nan 0.000 0.443 287 N N -0.505 118.215 118.700 0.033 0.000 2.308 287 N HA 0.122 4.862 4.740 -0.001 0.000 0.283 287 N C 0.211 175.741 175.510 0.033 0.000 1.105 287 N CA -0.378 52.690 53.050 0.031 0.000 0.840 287 N CB 1.907 40.413 38.487 0.032 0.000 1.633 287 N HN -0.148 nan 8.380 nan 0.000 0.476 288 R N 1.052 121.571 120.500 0.031 0.000 2.115 288 R HA -0.042 4.298 4.340 -0.001 0.000 0.226 288 R C -0.224 176.099 176.300 0.039 0.000 1.100 288 R CA 0.994 57.115 56.100 0.035 0.000 0.980 288 R CB 0.077 30.396 30.300 0.031 0.000 0.875 288 R HN 0.455 nan 8.270 nan 0.000 0.445 289 E N 1.480 121.701 120.200 0.035 0.000 2.104 289 E HA -0.028 4.322 4.350 -0.001 0.000 0.278 289 E C -0.344 176.276 176.600 0.035 0.000 1.127 289 E CA 0.048 56.470 56.400 0.037 0.000 0.897 289 E CB 0.544 30.264 29.700 0.033 0.000 1.043 289 E HN 0.266 nan 8.360 nan 0.000 0.410 290 R N 3.761 124.284 120.500 0.038 0.000 2.515 290 R HA 0.334 4.674 4.340 -0.001 0.000 0.294 290 R C 0.184 176.488 176.300 0.005 0.000 1.021 290 R CA -0.311 55.802 56.100 0.022 0.000 1.081 290 R CB 0.405 30.715 30.300 0.017 0.000 1.263 290 R HN 0.114 nan 8.270 nan 0.000 0.557 291 R N 0.182 120.691 120.500 0.015 0.000 2.540 291 R HA 0.384 4.724 4.340 -0.001 0.000 0.287 291 R C 0.473 176.763 176.300 -0.016 0.000 0.980 291 R CA 0.127 56.227 56.100 -0.001 0.000 0.966 291 R CB 1.597 31.915 30.300 0.029 0.000 1.106 291 R HN 0.313 nan 8.270 nan 0.000 0.480 292 G N 1.529 110.287 108.800 -0.070 0.000 2.143 292 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.249 292 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.249 292 G C 0.056 174.867 174.900 -0.149 0.000 0.981 292 G CA 0.459 45.514 45.100 -0.075 0.000 0.665 292 G HN 0.590 nan 8.290 nan 0.000 0.528 293 I N -2.925 117.547 120.570 -0.164 0.000 2.828 293 I HA 0.861 5.031 4.170 -0.001 0.000 0.302 293 I C 0.211 176.236 176.117 -0.154 0.000 1.101 293 I CA -1.287 59.933 61.300 -0.133 0.000 1.031 293 I CB 2.189 40.165 38.000 -0.040 0.000 1.231 293 I HN 0.379 nan 8.210 nan 0.000 0.427 294 A N 6.356 129.101 122.820 -0.126 0.000 2.354 294 A HA 0.703 5.023 4.320 -0.001 0.000 0.281 294 A C -0.323 177.259 177.584 -0.003 0.000 1.174 294 A CA -0.276 51.712 52.037 -0.082 0.000 0.828 294 A CB 0.072 19.032 19.000 -0.066 0.000 1.099 294 A HN 0.693 nan 8.150 nan 0.000 0.516 295 L N 1.452 122.671 121.223 -0.007 0.000 2.286 295 L HA 0.485 4.825 4.340 -0.001 0.000 0.265 295 L C 0.375 177.268 176.870 0.040 0.000 1.012 295 L CA -0.886 53.967 54.840 0.021 0.000 0.818 295 L CB 1.695 43.747 42.059 -0.012 0.000 1.337 295 L HN 0.810 nan 8.230 nan 0.000 0.438 296 D N -1.391 119.036 120.400 0.046 0.000 2.363 296 D HA 0.293 4.933 4.640 -0.001 0.000 0.214 296 D C 0.339 176.670 176.300 0.051 0.000 1.093 296 D CA -0.046 53.990 54.000 0.059 0.000 0.837 296 D CB 0.828 41.659 40.800 0.053 0.000 0.948 296 D HN 0.582 nan 8.370 nan 0.000 0.507 297 G N -0.763 108.052 108.800 0.025 0.000 2.663 297 G HA2 0.368 4.328 3.960 -0.001 0.000 0.299 297 G HA3 0.368 4.328 3.960 -0.001 0.000 0.299 297 G C -1.165 173.703 174.900 -0.053 0.000 1.372 297 G CA -1.123 43.987 45.100 0.018 0.000 0.781 297 G HN -0.031 nan 8.290 nan 0.000 0.491 298 K N 0.076 120.398 120.400 -0.130 0.000 2.295 298 K HA 0.237 4.556 4.320 -0.001 0.000 0.270 298 K C 1.242 177.666 176.600 -0.294 0.000 1.011 298 K CA -0.432 55.682 56.287 -0.288 0.000 0.953 298 K CB 1.860 34.036 32.500 -0.540 0.000 0.956 298 K HN 0.370 nan 8.250 nan 0.000 0.477 299 I N 2.180 122.555 120.570 -0.325 0.000 2.208 299 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 299 I C 1.901 177.813 176.117 -0.342 0.000 1.097 299 I CA 1.679 62.805 61.300 -0.290 0.000 1.363 299 I CB -0.295 37.529 38.000 -0.295 0.000 1.051 299 I HN 0.606 nan 8.210 nan 0.000 0.413 300 K N 0.022 120.063 120.400 -0.598 0.000 2.569 300 K HA 0.045 4.365 4.320 -0.001 0.000 0.193 300 K C 0.072 176.637 176.600 -0.058 0.000 1.026 300 K CA 0.478 56.521 56.287 -0.406 0.000 1.093 300 K CB -0.385 31.782 32.500 -0.556 0.000 0.849 300 K HN 0.411 nan 8.250 nan 0.000 0.509 301 H N -0.089 118.906 119.070 -0.124 0.000 2.472 301 H HA 0.073 4.628 4.556 -0.001 0.000 0.338 301 H C 0.321 175.618 175.328 -0.052 0.000 1.133 301 H CA -1.010 54.992 56.048 -0.076 0.000 1.216 301 H CB 2.268 31.983 29.762 -0.077 0.000 1.497 301 H HN 0.058 nan 8.280 nan 0.000 0.500 302 E N 1.561 121.804 120.200 0.072 0.000 2.012 302 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 302 E C 1.504 178.112 176.600 0.013 0.000 1.007 302 E CA 2.048 58.462 56.400 0.023 0.000 0.816 302 E CB -0.145 29.549 29.700 -0.010 0.000 0.762 302 E HN 0.800 nan 8.360 nan 0.000 0.451 303 D N -0.285 120.106 120.400 -0.016 0.000 2.389 303 D HA -0.100 4.540 4.640 -0.001 0.000 0.221 303 D C -0.001 176.295 176.300 -0.007 0.000 0.974 303 D CA 0.524 54.508 54.000 -0.027 0.000 0.923 303 D CB -0.936 39.817 40.800 -0.077 0.000 0.892 303 D HN 0.031 nan 8.370 nan 0.000 0.518 304 T N 1.760 116.328 114.554 0.023 0.000 2.916 304 T HA 0.144 4.493 4.350 -0.001 0.000 0.303 304 T C 0.348 175.056 174.700 0.014 0.000 1.025 304 T CA -0.151 61.961 62.100 0.020 0.000 1.142 304 T CB 0.591 69.471 68.868 0.020 0.000 0.947 304 T HN 0.190 nan 8.240 nan 0.000 0.544 305 N N 1.626 120.331 118.700 0.008 0.000 2.701 305 N HA 0.470 5.210 4.740 -0.001 0.000 0.290 305 N C -0.794 174.738 175.510 0.037 0.000 1.338 305 N CA -0.824 52.232 53.050 0.009 0.000 0.799 305 N CB 0.907 39.361 38.487 -0.055 0.000 1.491 305 N HN 0.224 nan 8.380 nan 0.000 0.540 306 L N 1.164 122.442 121.223 0.092 0.000 2.452 306 L HA 0.339 4.678 4.340 -0.001 0.000 0.267 306 L C 1.092 178.086 176.870 0.207 0.000 1.188 306 L CA -0.187 54.757 54.840 0.174 0.000 0.821 306 L CB 0.041 42.262 42.059 0.270 0.000 1.102 306 L HN 0.571 nan 8.230 nan 0.000 0.470 307 A N 1.832 124.780 122.820 0.215 0.000 2.445 307 A HA 0.467 4.787 4.320 -0.001 0.000 0.242 307 A C 0.370 178.162 177.584 0.347 0.000 1.075 307 A CA -0.335 51.829 52.037 0.212 0.000 0.777 307 A CB -0.020 19.069 19.000 0.147 0.000 1.013 307 A HN 0.726 nan 8.150 nan 0.000 0.493 308 S N 0.567 116.445 115.700 0.296 0.000 2.645 308 S HA 0.382 4.851 4.470 -0.001 0.000 0.266 308 S C 0.615 175.381 174.600 0.277 0.000 1.258 308 S CA -0.605 57.781 58.200 0.310 0.000 0.990 308 S CB 0.854 64.216 63.200 0.270 0.000 0.967 308 S HN 0.752 nan 8.310 nan 0.000 0.556 309 S N 1.735 117.576 115.700 0.235 0.000 2.560 309 S HA 0.120 4.590 4.470 -0.001 0.000 0.284 309 S C 0.335 175.007 174.600 0.121 0.000 1.327 309 S CA -0.203 58.107 58.200 0.183 0.000 1.055 309 S CB 0.119 63.391 63.200 0.120 0.000 0.868 309 S HN 0.648 nan 8.310 nan 0.000 0.506 310 T N 4.336 118.942 114.554 0.088 0.000 2.851 310 T HA 0.258 4.608 4.350 -0.001 0.000 0.298 310 T C 0.099 174.842 174.700 0.070 0.000 0.977 310 T CA -0.168 61.979 62.100 0.080 0.000 1.126 310 T CB 0.006 68.913 68.868 0.066 0.000 0.916 310 T HN 0.290 nan 8.240 nan 0.000 0.529 311 I N 4.486 125.099 120.570 0.073 0.000 2.330 311 I HA 0.363 4.532 4.170 -0.001 0.000 0.289 311 I C 0.089 176.243 176.117 0.062 0.000 1.001 311 I CA -0.650 60.689 61.300 0.065 0.000 1.193 311 I CB 1.147 39.187 38.000 0.066 0.000 1.345 311 I HN 0.583 nan 8.210 nan 0.000 0.461 312 I N 6.053 126.657 120.570 0.057 0.000 2.307 312 I HA 0.203 4.373 4.170 -0.001 0.000 0.287 312 I C 0.807 176.957 176.117 0.055 0.000 1.054 312 I CA -0.697 60.637 61.300 0.058 0.000 1.218 312 I CB 0.690 38.720 38.000 0.051 0.000 1.398 312 I HN 0.509 nan 8.210 nan 0.000 0.475 313 K N 4.559 124.996 120.400 0.061 0.000 2.550 313 K HA -0.097 4.223 4.320 -0.001 0.000 0.280 313 K C 0.267 176.900 176.600 0.055 0.000 0.987 313 K CA 0.106 56.428 56.287 0.058 0.000 1.048 313 K CB 0.565 33.106 32.500 0.068 0.000 0.879 313 K HN 0.400 nan 8.250 nan 0.000 0.491 314 E N 2.042 122.270 120.200 0.047 0.000 2.384 314 E HA 0.103 4.453 4.350 -0.001 0.000 0.266 314 E C 0.722 177.347 176.600 0.042 0.000 1.012 314 E CA 1.499 57.923 56.400 0.041 0.000 0.901 314 E CB 0.594 30.315 29.700 0.035 0.000 0.967 314 E HN 0.724 nan 8.360 nan 0.000 0.435 315 G N 3.649 112.471 108.800 0.036 0.000 2.284 315 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 315 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 315 G C 0.409 175.328 174.900 0.031 0.000 1.009 315 G CA -0.031 45.088 45.100 0.032 0.000 0.625 315 G HN 0.728 nan 8.290 nan 0.000 0.501 316 I N -0.117 120.480 120.570 0.043 0.000 2.472 316 I HA 0.627 4.797 4.170 -0.001 0.000 0.290 316 I C -0.252 175.885 176.117 0.034 0.000 1.016 316 I CA -0.865 60.461 61.300 0.043 0.000 1.348 316 I CB 1.332 39.380 38.000 0.080 0.000 1.417 316 I HN -0.002 nan 8.210 nan 0.000 0.521 317 D N 5.789 126.202 120.400 0.020 0.000 2.417 317 D HA -0.034 4.605 4.640 -0.001 0.000 0.250 317 D C 1.158 177.470 176.300 0.020 0.000 1.166 317 D CA -0.117 53.891 54.000 0.013 0.000 0.881 317 D CB 1.338 42.139 40.800 0.001 0.000 1.164 317 D HN 0.820 nan 8.370 nan 0.000 0.467 318 K N 1.531 121.942 120.400 0.018 0.000 2.218 318 K HA -0.212 4.108 4.320 -0.001 0.000 0.205 318 K C 1.470 178.075 176.600 0.008 0.000 1.046 318 K CA 1.717 58.017 56.287 0.021 0.000 0.933 318 K CB -0.591 31.920 32.500 0.019 0.000 0.728 318 K HN 0.455 nan 8.250 nan 0.000 0.454 319 T N -1.159 113.390 114.554 -0.009 0.000 2.881 319 T HA -0.044 4.306 4.350 -0.001 0.000 0.270 319 T C 1.935 176.610 174.700 -0.042 0.000 1.068 319 T CA 0.951 63.028 62.100 -0.039 0.000 1.131 319 T CB -0.402 68.438 68.868 -0.047 0.000 0.871 319 T HN 0.069 nan 8.240 nan 0.000 0.479 320 V N 0.685 120.600 119.914 0.001 0.000 3.078 320 V HA 0.058 4.178 4.120 -0.001 0.000 0.265 320 V C 2.381 178.510 176.094 0.058 0.000 1.122 320 V CA 1.206 63.526 62.300 0.034 0.000 1.141 320 V CB -0.796 31.064 31.823 0.062 0.000 0.735 320 V HN 0.414 nan 8.190 nan 0.000 0.498 321 M N -0.281 119.345 119.600 0.043 0.000 2.562 321 M HA 0.214 4.694 4.480 -0.001 0.000 0.257 321 M C 1.758 178.091 176.300 0.054 0.000 1.099 321 M CA 1.111 56.453 55.300 0.070 0.000 1.099 321 M CB -0.387 32.253 32.600 0.066 0.000 1.427 321 M HN 0.416 nan 8.290 nan 0.000 0.489 322 G N 0.669 109.439 108.800 -0.050 0.000 4.754 322 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.222 322 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.222 322 G C 0.440 175.309 174.900 -0.052 0.000 1.377 322 G CA 0.436 45.431 45.100 -0.175 0.000 0.942 322 G HN 0.438 nan 8.290 nan 0.000 0.671 323 I N 1.378 122.010 120.570 0.103 0.000 2.499 323 I HA 0.480 4.649 4.170 -0.001 0.000 0.288 323 I C -0.271 175.901 176.117 0.092 0.000 1.048 323 I CA -0.749 60.633 61.300 0.136 0.000 1.062 323 I CB 1.982 40.098 38.000 0.194 0.000 1.238 323 I HN 0.124 nan 8.210 nan 0.000 0.426 324 L N 6.728 127.994 121.223 0.070 0.000 2.264 324 L HA 0.575 4.915 4.340 -0.001 0.000 0.289 324 L C -0.591 176.288 176.870 0.015 0.000 1.044 324 L CA -0.789 54.080 54.840 0.047 0.000 0.807 324 L CB 1.518 43.602 42.059 0.042 0.000 1.192 324 L HN 0.273 nan 8.230 nan 0.000 0.425 325 V N 2.306 122.219 119.914 -0.001 0.000 2.555 325 V HA 0.682 4.802 4.120 -0.001 0.000 0.302 325 V C -0.085 175.940 176.094 -0.116 0.000 1.038 325 V CA -0.361 61.892 62.300 -0.079 0.000 0.887 325 V CB 1.979 33.780 31.823 -0.036 0.000 0.991 325 V HN 0.935 nan 8.190 nan 0.000 0.434 326 S N 3.387 118.918 115.700 -0.282 0.000 2.607 326 S HA 0.844 5.313 4.470 -0.001 0.000 0.273 326 S C -1.632 172.634 174.600 -0.556 0.000 1.148 326 S CA -0.813 57.235 58.200 -0.254 0.000 0.833 326 S CB 1.744 64.869 63.200 -0.125 0.000 1.130 326 S HN 0.414 nan 8.310 nan 0.000 0.470 327 Y N 0.634 120.735 120.300 -0.332 0.000 2.570 327 Y HA 0.734 5.284 4.550 -0.001 0.000 0.345 327 Y C -0.008 175.586 175.900 -0.511 0.000 1.014 327 Y CA -0.591 57.212 58.100 -0.495 0.000 1.063 327 Y CB 2.159 40.085 38.460 -0.890 0.000 1.272 327 Y HN 0.963 nan 8.280 nan 0.000 0.477 328 Q N 0.746 120.490 119.800 -0.093 0.000 2.522 328 Q HA 0.622 4.962 4.340 -0.001 0.000 0.285 328 Q C -2.152 174.050 176.000 0.338 0.000 0.982 328 Q CA -0.883 55.000 55.803 0.134 0.000 0.805 328 Q CB 2.310 31.098 28.738 0.084 0.000 1.457 328 Q HN 0.701 nan 8.270 nan 0.000 0.394 329 I N 1.446 122.223 120.570 0.346 0.000 2.359 329 I HA 0.426 4.596 4.170 -0.001 0.000 0.294 329 I C -0.512 175.682 176.117 0.127 0.000 0.987 329 I CA -0.698 60.730 61.300 0.213 0.000 1.225 329 I CB 1.714 39.784 38.000 0.116 0.000 1.366 329 I HN 0.527 nan 8.210 nan 0.000 0.466 330 K N 5.930 126.375 120.400 0.076 0.000 2.323 330 K HA 0.605 4.925 4.320 -0.001 0.000 0.259 330 K C -1.519 175.081 176.600 0.000 0.000 0.947 330 K CA -0.554 55.750 56.287 0.028 0.000 0.819 330 K CB 1.890 34.402 32.500 0.021 0.000 1.109 330 K HN 0.348 nan 8.250 nan 0.000 0.429 331 V N 4.753 124.647 119.914 -0.033 0.000 2.417 331 V HA 0.336 4.456 4.120 -0.001 0.000 0.291 331 V C -0.576 175.470 176.094 -0.079 0.000 1.024 331 V CA -0.764 61.511 62.300 -0.041 0.000 0.861 331 V CB 1.437 33.248 31.823 -0.020 0.000 0.985 331 V HN 0.699 nan 8.190 nan 0.000 0.436 332 K N 5.812 126.170 120.400 -0.069 0.000 2.425 332 K HA 0.587 4.907 4.320 -0.001 0.000 0.259 332 K C -1.195 175.345 176.600 -0.100 0.000 0.978 332 K CA -0.445 55.788 56.287 -0.090 0.000 0.883 332 K CB 1.666 34.128 32.500 -0.064 0.000 1.110 332 K HN 0.537 nan 8.250 nan 0.000 0.436 333 L N 3.082 124.215 121.223 -0.150 0.000 2.255 333 L HA 0.256 4.596 4.340 -0.001 0.000 0.289 333 L C 0.028 176.810 176.870 -0.147 0.000 1.046 333 L CA -0.556 54.193 54.840 -0.151 0.000 0.816 333 L CB 1.253 43.185 42.059 -0.212 0.000 1.197 333 L HN 0.519 nan 8.230 nan 0.000 0.427 334 T N 3.195 117.688 114.554 -0.101 0.000 2.723 334 T HA 0.280 4.630 4.350 -0.001 0.000 0.297 334 T C 0.156 174.805 174.700 -0.085 0.000 0.925 334 T CA -0.242 61.806 62.100 -0.086 0.000 1.030 334 T CB 0.959 69.792 68.868 -0.059 0.000 0.905 334 T HN 0.167 nan 8.240 nan 0.000 0.502 335 V N 4.717 124.574 119.914 -0.094 0.000 2.394 335 V HA 0.346 4.465 4.120 -0.001 0.000 0.282 335 V C 0.787 176.848 176.094 -0.054 0.000 1.031 335 V CA -0.951 61.300 62.300 -0.081 0.000 0.881 335 V CB 1.490 33.251 31.823 -0.104 0.000 0.982 335 V HN 1.064 nan 8.190 nan 0.000 0.451 336 S N 4.398 120.073 115.700 -0.041 0.000 2.566 336 S HA 0.315 4.784 4.470 -0.001 0.000 0.280 336 S C 0.886 175.471 174.600 -0.024 0.000 1.343 336 S CA 0.138 58.321 58.200 -0.029 0.000 1.036 336 S CB 1.120 64.306 63.200 -0.023 0.000 0.866 336 S HN 1.024 nan 8.310 nan 0.000 0.526 337 G N 1.777 110.566 108.800 -0.018 0.000 2.803 337 G HA2 0.439 4.399 3.960 -0.001 0.000 0.177 337 G HA3 0.439 4.399 3.960 -0.001 0.000 0.177 337 G C -0.009 174.886 174.900 -0.008 0.000 1.629 337 G CA -0.515 44.578 45.100 -0.012 0.000 1.077 337 G HN 0.704 nan 8.290 nan 0.000 0.556 338 L N -1.802 119.418 121.223 -0.004 0.000 2.305 338 L HA 0.416 4.755 4.340 -0.001 0.000 0.261 338 L C 1.857 178.726 176.870 -0.001 0.000 1.100 338 L CA -0.989 53.851 54.840 -0.001 0.000 1.073 338 L CB 1.009 43.070 42.059 0.003 0.000 1.656 338 L HN 0.390 nan 8.230 nan 0.000 0.536 339 L N 0.618 121.842 121.223 0.000 0.000 1.980 339 L HA -0.220 4.119 4.340 -0.001 0.000 0.232 339 L C 1.098 177.967 176.870 -0.001 0.000 1.092 339 L CA 1.993 56.833 54.840 0.000 0.000 0.808 339 L CB -0.445 41.615 42.059 0.002 0.000 0.908 339 L HN 0.758 nan 8.230 nan 0.000 0.442 340 G N 0.167 108.967 108.800 -0.000 0.000 3.343 340 G HA2 0.228 4.187 3.960 -0.001 0.000 0.264 340 G HA3 0.228 4.187 3.960 -0.001 0.000 0.264 340 G C -0.201 174.698 174.900 -0.002 0.000 0.884 340 G CA -0.299 44.801 45.100 -0.001 0.000 1.916 340 G HN 0.520 nan 8.290 nan 0.000 0.618 341 E N 1.493 121.691 120.200 -0.003 0.000 2.289 341 E HA 0.320 4.670 4.350 -0.001 0.000 0.278 341 E C 0.179 176.776 176.600 -0.005 0.000 1.032 341 E CA -0.790 55.607 56.400 -0.005 0.000 0.854 341 E CB 1.109 30.805 29.700 -0.007 0.000 1.046 341 E HN 0.065 nan 8.360 nan 0.000 0.409 342 L N 2.729 123.949 121.223 -0.005 0.000 2.356 342 L HA 0.193 4.533 4.340 -0.001 0.000 0.193 342 L C 0.661 177.526 176.870 -0.007 0.000 1.087 342 L CA 0.808 55.645 54.840 -0.005 0.000 0.817 342 L CB -0.794 41.262 42.059 -0.004 0.000 1.035 342 L HN 0.661 nan 8.230 nan 0.000 0.482 343 T N 0.327 114.876 114.554 -0.008 0.000 2.942 343 T HA 0.514 4.863 4.350 -0.001 0.000 0.289 343 T C -0.091 174.600 174.700 -0.014 0.000 1.044 343 T CA -0.505 61.588 62.100 -0.011 0.000 1.023 343 T CB 2.213 71.075 68.868 -0.011 0.000 1.123 343 T HN 0.183 nan 8.240 nan 0.000 0.512 344 S N 0.614 116.303 115.700 -0.019 0.000 2.482 344 S HA 0.654 5.123 4.470 -0.001 0.000 0.303 344 S C 0.296 174.876 174.600 -0.033 0.000 1.091 344 S CA -0.960 57.224 58.200 -0.026 0.000 1.057 344 S CB 1.194 64.376 63.200 -0.029 0.000 1.031 344 S HN 0.830 nan 8.310 nan 0.000 0.485 345 S N 1.082 116.759 115.700 -0.038 0.000 2.617 345 S HA 0.464 4.933 4.470 -0.001 0.000 0.255 345 S C -0.115 174.442 174.600 -0.072 0.000 1.318 345 S CA -0.562 57.609 58.200 -0.048 0.000 0.978 345 S CB 0.215 63.388 63.200 -0.046 0.000 0.961 345 S HN 0.991 nan 8.310 nan 0.000 0.582 346 E N -0.683 119.464 120.200 -0.088 0.000 2.343 346 E HA 0.449 4.798 4.350 -0.001 0.000 0.288 346 E C -1.333 175.173 176.600 -0.157 0.000 0.907 346 E CA -0.979 55.350 56.400 -0.119 0.000 0.792 346 E CB 1.683 31.332 29.700 -0.085 0.000 1.275 346 E HN 0.750 nan 8.360 nan 0.000 0.402 347 V N 1.284 121.036 119.914 -0.271 0.000 2.532 347 V HA 1.009 5.129 4.120 -0.001 0.000 0.295 347 V C -0.133 175.796 176.094 -0.275 0.000 1.041 347 V CA -0.175 61.904 62.300 -0.368 0.000 0.926 347 V CB 1.123 32.347 31.823 -0.998 0.000 0.992 347 V HN 0.746 nan 8.190 nan 0.000 0.457 348 A N 2.838 125.556 122.820 -0.169 0.000 2.413 348 A HA 0.948 5.267 4.320 -0.001 0.000 0.307 348 A C -0.260 177.207 177.584 -0.194 0.000 1.087 348 A CA -0.582 51.365 52.037 -0.149 0.000 0.750 348 A CB 2.245 21.188 19.000 -0.094 0.000 1.296 348 A HN 1.136 nan 8.150 nan 0.000 0.423 349 T N 0.107 114.497 114.554 -0.273 0.000 2.853 349 T HA 0.597 4.946 4.350 -0.001 0.000 0.311 349 T C -1.643 172.885 174.700 -0.288 0.000 1.307 349 T CA -0.334 61.444 62.100 -0.538 0.000 1.019 349 T CB 1.351 69.535 68.868 -1.140 0.000 1.264 349 T HN 0.729 nan 8.240 nan 0.000 0.497 350 E N 0.625 120.726 120.200 -0.165 0.000 2.340 350 E HA 0.698 5.047 4.350 -0.001 0.000 0.273 350 E C -1.535 175.219 176.600 0.258 0.000 0.891 350 E CA -0.880 55.562 56.400 0.069 0.000 0.757 350 E CB 2.618 32.363 29.700 0.074 0.000 1.231 350 E HN 0.268 nan 8.360 nan 0.000 0.439 351 V N 2.998 123.060 119.914 0.247 0.000 2.525 351 V HA 0.441 4.561 4.120 -0.001 0.000 0.299 351 V C -2.337 173.913 176.094 0.260 0.000 1.034 351 V CA -1.762 60.701 62.300 0.272 0.000 0.863 351 V CB 1.827 33.806 31.823 0.260 0.000 0.999 351 V HN 0.592 nan 8.190 nan 0.000 0.423 352 P HA 0.539 nan 4.420 nan 0.000 0.284 352 P C -1.280 176.186 177.300 0.277 0.000 1.253 352 P CA -0.205 63.006 63.100 0.185 0.000 0.800 352 P CB 1.401 33.166 31.700 0.109 0.000 0.961 353 F N -0.219 119.787 119.950 0.093 0.000 2.662 353 F HA 0.659 5.186 4.527 -0.001 0.000 0.312 353 F C -0.832 175.028 175.800 0.100 0.000 1.113 353 F CA -1.434 56.622 58.000 0.093 0.000 0.951 353 F CB 1.372 40.423 39.000 0.085 0.000 1.344 353 F HN 0.074 nan 8.300 nan 0.000 0.462 354 R N 1.433 122.024 120.500 0.152 0.000 2.598 354 R HA 0.770 5.110 4.340 -0.001 0.000 0.279 354 R C -1.790 174.539 176.300 0.049 0.000 0.984 354 R CA -1.207 54.901 56.100 0.013 0.000 0.999 354 R CB 2.161 32.489 30.300 0.047 0.000 1.114 354 R HN 0.777 nan 8.270 nan 0.000 0.493 355 L N 3.995 125.152 121.223 -0.109 0.000 2.409 355 L HA 0.542 4.882 4.340 -0.001 0.000 0.272 355 L C -0.791 175.949 176.870 -0.217 0.000 0.980 355 L CA -0.219 54.465 54.840 -0.259 0.000 0.826 355 L CB 1.645 43.280 42.059 -0.706 0.000 1.268 355 L HN 0.812 nan 8.230 nan 0.000 0.407 356 M N 1.187 120.693 119.600 -0.157 0.000 3.517 356 M HA 0.556 5.036 4.480 -0.001 0.000 0.293 356 M C -1.317 175.087 176.300 0.174 0.000 1.404 356 M CA -0.945 54.396 55.300 0.069 0.000 0.837 356 M CB 1.766 34.456 32.600 0.150 0.000 1.756 356 M HN 0.509 nan 8.290 nan 0.000 0.474 357 H N -0.094 119.098 119.070 0.202 0.000 2.488 357 H HA 0.557 5.112 4.556 -0.001 0.000 0.347 357 H C -2.500 172.874 175.328 0.077 0.000 1.174 357 H CA -0.893 55.185 56.048 0.050 0.000 1.307 357 H CB 0.499 29.926 29.762 -0.559 0.000 1.517 357 H HN 0.317 nan 8.280 nan 0.000 0.554 358 P HA -0.064 nan 4.420 nan 0.000 0.270 358 P C -0.428 176.836 177.300 -0.060 0.000 1.221 358 P CA 0.035 62.813 63.100 -0.536 0.000 0.788 358 P CB 0.510 31.952 31.700 -0.430 0.000 0.904 359 Q N 1.579 121.279 119.800 -0.168 0.000 2.479 359 Q HA 0.082 4.421 4.340 -0.001 0.000 0.267 359 Q C -1.941 174.010 176.000 -0.081 0.000 1.071 359 Q CA -1.149 54.633 55.803 -0.035 0.000 0.935 359 Q CB -1.009 27.695 28.738 -0.057 0.000 1.295 359 Q HN 0.375 nan 8.270 nan 0.000 0.476 360 P HA -0.028 nan 4.420 nan 0.000 0.275 360 P C -0.483 176.695 177.300 -0.203 0.000 1.266 360 P CA -0.346 62.592 63.100 -0.271 0.000 0.793 360 P CB 0.498 31.948 31.700 -0.417 0.000 1.074 361 E N 0.791 120.877 120.200 -0.190 0.000 2.374 361 E HA 0.060 4.410 4.350 -0.001 0.000 0.260 361 E C -0.484 176.037 176.600 -0.133 0.000 1.101 361 E CA -0.048 56.271 56.400 -0.136 0.000 0.907 361 E CB 0.515 30.145 29.700 -0.117 0.000 1.014 361 E HN 0.350 nan 8.360 nan 0.000 0.427 375 F N 0.961 120.913 119.950 0.003 0.000 2.394 375 F HA 0.419 4.945 4.527 -0.001 0.000 0.340 375 F C 0.707 176.436 175.800 -0.119 0.000 1.105 375 F CA -0.895 57.007 58.000 -0.163 0.000 1.124 375 F CB 1.262 40.081 39.000 -0.301 0.000 1.145 375 F HN -0.108 nan 8.300 nan 0.000 0.505 376 V N 5.093 124.973 119.914 -0.057 0.000 2.305 376 V HA 0.256 4.375 4.120 -0.001 0.000 0.275 376 V C -0.376 175.629 176.094 -0.147 0.000 1.020 376 V CA -0.891 61.411 62.300 0.003 0.000 0.811 376 V CB -0.087 31.727 31.823 -0.014 0.000 1.031 376 V HN 0.396 nan 8.190 nan 0.000 0.439 377 F N 2.446 122.382 119.950 -0.023 0.000 2.553 377 F HA 0.444 4.970 4.527 -0.001 0.000 0.356 377 F C 0.726 176.481 175.800 -0.075 0.000 1.142 377 F CA 0.204 58.178 58.000 -0.042 0.000 1.322 377 F CB 0.424 39.469 39.000 0.075 0.000 1.126 377 F HN 0.523 nan 8.300 nan 0.000 0.599 378 E N 0.780 120.987 120.200 0.013 0.000 2.413 378 E HA 0.214 4.564 4.350 -0.001 0.000 0.277 378 E C -1.294 175.377 176.600 0.119 0.000 0.958 378 E CA -0.881 55.526 56.400 0.012 0.000 0.779 378 E CB 1.417 31.044 29.700 -0.122 0.000 1.278 378 E HN 0.409 nan 8.360 nan 0.000 0.456 379 E N 2.086 122.371 120.200 0.142 0.000 2.392 379 E HA 0.012 4.362 4.350 -0.001 0.000 0.264 379 E C 0.281 177.047 176.600 0.276 0.000 1.024 379 E CA 0.182 56.690 56.400 0.180 0.000 0.903 379 E CB 0.472 30.242 29.700 0.117 0.000 0.963 379 E HN 0.512 nan 8.360 nan 0.000 0.432 380 F N 2.489 122.530 119.950 0.151 0.000 2.146 380 F HA -0.010 4.516 4.527 -0.001 0.000 0.298 380 F C 1.114 176.918 175.800 0.007 0.000 1.096 380 F CA 1.042 59.109 58.000 0.111 0.000 1.275 380 F CB -0.070 38.965 39.000 0.059 0.000 1.008 380 F HN 0.529 nan 8.300 nan 0.000 0.480 381 A N 2.037 124.951 122.820 0.156 0.000 2.608 381 A HA -0.017 4.302 4.320 -0.001 0.000 0.239 381 A C 0.318 177.803 177.584 -0.166 0.000 1.018 381 A CA 0.040 52.093 52.037 0.026 0.000 0.766 381 A CB -0.278 18.757 19.000 0.059 0.000 0.928 381 A HN 0.497 nan 8.150 nan 0.000 0.512 382 R N 1.660 121.956 120.500 -0.341 0.000 2.490 382 R HA 0.295 4.634 4.340 -0.001 0.000 0.278 382 R C 0.381 176.441 176.300 -0.401 0.000 1.069 382 R CA -0.354 55.460 56.100 -0.476 0.000 1.080 382 R CB 0.705 30.562 30.300 -0.739 0.000 1.030 382 R HN 0.905 nan 8.270 nan 0.000 0.491 383 Q N 1.804 121.460 119.800 -0.240 0.000 2.373 383 Q HA 0.108 4.448 4.340 -0.001 0.000 0.255 383 Q C -0.762 175.183 176.000 -0.091 0.000 0.980 383 Q CA -0.117 55.614 55.803 -0.120 0.000 0.882 383 Q CB 0.623 29.324 28.738 -0.061 0.000 1.249 383 Q HN 0.486 nan 8.270 nan 0.000 0.438 384 N N 1.621 120.328 118.700 0.010 0.000 2.508 384 N HA 0.226 4.966 4.740 -0.001 0.000 0.285 384 N C -0.623 174.927 175.510 0.066 0.000 1.144 384 N CA -0.821 52.286 53.050 0.095 0.000 0.978 384 N CB 0.830 39.395 38.487 0.129 0.000 1.180 384 N HN 0.455 nan 8.380 nan 0.000 0.484 385 L N 2.054 123.324 121.223 0.077 0.000 2.439 385 L HA 0.050 4.390 4.340 -0.001 0.000 0.269 385 L C 0.928 177.839 176.870 0.069 0.000 1.179 385 L CA 0.390 55.266 54.840 0.060 0.000 0.828 385 L CB 1.036 43.130 42.059 0.057 0.000 1.106 385 L HN 0.618 nan 8.230 nan 0.000 0.467 386 K N 1.645 122.077 120.400 0.054 0.000 2.116 386 K HA -0.007 4.312 4.320 -0.001 0.000 0.203 386 K C 0.146 176.781 176.600 0.059 0.000 1.052 386 K CA 0.735 57.054 56.287 0.053 0.000 0.952 386 K CB -0.039 32.484 32.500 0.038 0.000 0.729 386 K HN 0.459 nan 8.250 nan 0.000 0.446 387 D N 0.394 120.828 120.400 0.057 0.000 2.517 387 D HA 0.297 4.937 4.640 -0.001 0.000 0.301 387 D C -1.179 175.164 176.300 0.073 0.000 1.202 387 D CA -0.438 53.596 54.000 0.057 0.000 0.910 387 D CB 0.418 41.242 40.800 0.040 0.000 1.021 387 D HN 0.205 nan 8.370 nan 0.000 0.499 388 A N 2.449 125.336 122.820 0.111 0.000 3.126 388 A HA 0.623 4.942 4.320 -0.001 0.000 0.268 388 A C 1.461 179.152 177.584 0.179 0.000 1.605 388 A CA 0.037 52.157 52.037 0.139 0.000 1.305 388 A CB -0.713 18.384 19.000 0.161 0.000 1.160 388 A HN 0.647 nan 8.150 nan 0.000 0.609 389 G N 0.845 109.710 108.800 0.107 0.000 2.561 389 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.451 389 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.451 389 G C 0.087 175.039 174.900 0.087 0.000 1.381 389 G CA 0.657 45.810 45.100 0.088 0.000 0.942 389 G HN 0.650 nan 8.290 nan 0.000 0.518 390 E N -0.153 120.093 120.200 0.076 0.000 2.221 390 E HA 0.646 4.996 4.350 -0.001 0.000 0.268 390 E C -0.750 175.916 176.600 0.110 0.000 0.933 390 E CA -0.171 56.228 56.400 -0.002 0.000 0.809 390 E CB 2.055 31.745 29.700 -0.017 0.000 1.190 390 E HN 0.779 nan 8.360 nan 0.000 0.406 391 Y N -2.083 118.207 120.300 -0.017 0.000 2.717 391 Y HA 0.384 4.933 4.550 -0.001 0.000 0.345 391 Y C -1.177 174.706 175.900 -0.028 0.000 1.187 391 Y CA -1.192 56.892 58.100 -0.027 0.000 1.128 391 Y CB 0.517 38.954 38.460 -0.038 0.000 1.360 391 Y HN 0.160 nan 8.280 nan 0.000 0.467 392 K N 1.945 122.469 120.400 0.206 0.000 2.185 392 K HA 0.340 4.659 4.320 -0.001 0.000 0.271 392 K C -0.415 176.311 176.600 0.209 0.000 1.013 392 K CA -0.748 55.606 56.287 0.111 0.000 0.943 392 K CB 0.932 33.463 32.500 0.052 0.000 0.998 392 K HN 0.597 nan 8.250 nan 0.000 0.468 393 E N 0.000 120.265 120.200 0.109 0.000 2.725 393 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 393 E CA 0.000 56.471 56.400 0.119 0.000 0.976 393 E CB 0.000 29.751 29.700 0.086 0.000 0.812 393 E HN 0.000 nan 8.360 nan 0.000 0.440