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 1qcn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFIPVAEDSD FPIQNLPYGV FSTQSNPKPR IGVAIGDQIL DLSVIKHLFT DATA SEQUENCE GPALSKHQHV FDETTLNNFX GLGQAAWKEA RASLQNLLSA SQARLRDDKE DATA SEQUENCE LRQRAFTSQA SATXHLPATI GDYTDFYSSR QHATNVGIXF RGKENALLPN DATA SEQUENCE WLHLPVGYHG RASSIVVSGT PIRRPXGQXR PDNSKPPVYG ACRLLDXELE DATA SEQUENCE XAFFVGPGNR FGEPIPISKA HEHIFGXVLX NDWSARDIQQ WEYVPLGPFL DATA SEQUENCE GKSFGTTISP WVVPXDALXP FVVPNPKQDP KPLPYLCHSQ PYTFDINLSV DATA SEQUENCE SLKGEGXSQA ATICRSNFKH XYWTXLQQLT HHSVNGCNLR PGDLLASGTI DATA SEQUENCE SGSDPESFGS XLELSWKGTK AIDVGQGQTR TFLLDGDEVI ITGHCQGDGY DATA SEQUENCE RVGFGQCAGK VLPALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.545 174.600 -0.091 0.000 1.055 2 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 2 S CB 0.000 63.085 63.200 -0.192 0.000 0.593 3 F N 3.755 123.670 119.950 -0.059 0.000 2.502 3 F HA 0.483 5.010 4.527 0.000 0.000 0.298 3 F C 0.512 176.241 175.800 -0.118 0.000 1.111 3 F CA 0.030 57.984 58.000 -0.075 0.000 1.445 3 F CB -0.010 38.951 39.000 -0.066 0.000 1.081 3 F HN 0.392 nan 8.300 nan 0.000 0.558 4 I N 3.340 123.575 120.570 -0.558 0.000 2.395 4 I HA 0.232 4.402 4.170 0.000 0.000 0.289 4 I C -2.209 173.772 176.117 -0.227 0.000 1.023 4 I CA -2.433 58.608 61.300 -0.431 0.000 1.350 4 I CB 0.467 38.113 38.000 -0.590 0.000 1.409 4 I HN -0.108 nan 8.210 nan 0.000 0.507 5 P HA 0.100 nan 4.420 nan 0.000 0.267 5 P C -0.757 176.486 177.300 -0.095 0.000 1.209 5 P CA 0.043 63.087 63.100 -0.094 0.000 0.763 5 P CB 0.512 32.169 31.700 -0.072 0.000 0.816 6 V N 3.444 123.313 119.914 -0.075 0.000 2.443 6 V HA 0.518 4.638 4.120 0.000 0.000 0.293 6 V C 0.353 176.422 176.094 -0.043 0.000 1.021 6 V CA -1.062 61.201 62.300 -0.062 0.000 0.848 6 V CB 1.414 33.197 31.823 -0.067 0.000 0.998 6 V HN 0.637 nan 8.190 nan 0.000 0.424 7 A N 3.481 126.277 122.820 -0.039 0.000 2.477 7 A HA 0.302 4.622 4.320 0.000 0.000 0.246 7 A C 1.248 178.812 177.584 -0.034 0.000 1.078 7 A CA -0.057 51.959 52.037 -0.034 0.000 0.770 7 A CB 0.120 19.099 19.000 -0.036 0.000 1.011 7 A HN 0.963 nan 8.150 nan 0.000 0.494 8 E N 1.562 121.747 120.200 -0.025 0.000 2.114 8 E HA -0.266 4.085 4.350 0.000 0.000 0.199 8 E C 0.436 177.017 176.600 -0.032 0.000 1.008 8 E CA 1.619 58.010 56.400 -0.015 0.000 0.810 8 E CB -0.228 29.466 29.700 -0.010 0.000 0.739 8 E HN 0.889 nan 8.360 nan 0.000 0.456 9 D N 0.795 121.161 120.400 -0.057 0.000 2.319 9 D HA -0.001 4.639 4.640 0.000 0.000 0.230 9 D C 0.331 176.554 176.300 -0.128 0.000 1.094 9 D CA -0.030 53.913 54.000 -0.095 0.000 0.856 9 D CB 0.030 40.773 40.800 -0.095 0.000 0.915 9 D HN -0.107 nan 8.370 nan 0.000 0.517 10 S N -0.016 115.618 115.700 -0.110 0.000 2.562 10 S HA 0.009 4.479 4.470 0.000 0.000 0.281 10 S C 0.721 175.163 174.600 -0.263 0.000 1.333 10 S CA -0.449 57.658 58.200 -0.155 0.000 1.052 10 S CB 0.886 64.033 63.200 -0.089 0.000 0.884 10 S HN -0.062 nan 8.310 nan 0.000 0.506 11 D N 2.486 122.582 120.400 -0.508 0.000 2.277 11 D HA 0.063 4.703 4.640 0.000 0.000 0.208 11 D C -0.147 175.628 176.300 -0.875 0.000 0.962 11 D CA 1.010 54.530 54.000 -0.802 0.000 0.865 11 D CB -0.030 39.951 40.800 -1.365 0.000 0.939 11 D HN 0.610 nan 8.370 nan 0.000 0.510 12 F N 0.396 120.239 119.950 -0.178 0.000 2.532 12 F HA 0.347 4.874 4.527 0.000 0.000 0.313 12 F C -2.182 173.510 175.800 -0.180 0.000 1.301 12 F CA -2.117 55.745 58.000 -0.232 0.000 1.154 12 F CB 1.039 39.831 39.000 -0.347 0.000 1.335 12 F HN -0.223 nan 8.300 nan 0.000 0.542 13 P HA 0.156 nan 4.420 nan 0.000 0.293 13 P C 1.269 178.529 177.300 -0.067 0.000 1.304 13 P CA -0.445 62.635 63.100 -0.032 0.000 0.767 13 P CB 1.496 33.203 31.700 0.011 0.000 1.247 14 I N -0.600 119.908 120.570 -0.103 0.000 2.756 14 I HA -0.225 3.945 4.170 0.000 0.000 0.262 14 I C 1.282 177.327 176.117 -0.121 0.000 1.225 14 I CA 1.369 62.597 61.300 -0.119 0.000 1.472 14 I CB -0.066 37.860 38.000 -0.124 0.000 1.094 14 I HN 0.214 nan 8.210 nan 0.000 0.454 15 Q N 0.142 119.852 119.800 -0.150 0.000 2.451 15 Q HA -0.065 4.276 4.340 0.000 0.000 0.206 15 Q C 1.493 177.476 176.000 -0.028 0.000 0.947 15 Q CA 0.534 56.246 55.803 -0.152 0.000 0.937 15 Q CB -0.111 28.385 28.738 -0.403 0.000 1.025 15 Q HN 0.460 nan 8.270 nan 0.000 0.511 16 N N 0.342 119.022 118.700 -0.034 0.000 2.429 16 N HA 0.066 4.806 4.740 0.000 0.000 0.220 16 N C -0.370 175.075 175.510 -0.108 0.000 1.024 16 N CA 0.420 53.441 53.050 -0.048 0.000 1.105 16 N CB 0.251 38.708 38.487 -0.050 0.000 1.376 16 N HN 0.123 nan 8.380 nan 0.000 0.565 17 L N 0.732 121.867 121.223 -0.146 0.000 3.671 17 L HA -0.120 4.220 4.340 0.000 0.000 0.609 17 L C -2.432 174.207 176.870 -0.385 0.000 1.251 17 L CA -0.448 54.238 54.840 -0.255 0.000 0.934 17 L CB -1.628 40.301 42.059 -0.217 0.000 1.496 17 L HN 0.340 nan 8.230 nan 0.000 0.854 18 P HA 0.262 nan 4.420 nan 0.000 0.279 18 P C -0.848 176.403 177.300 -0.082 0.000 1.252 18 P CA -0.187 62.817 63.100 -0.160 0.000 0.811 18 P CB 0.739 32.467 31.700 0.046 0.000 1.035 19 Y N -0.276 120.245 120.300 0.368 0.000 2.361 19 Y HA 0.665 5.215 4.550 0.000 0.000 0.332 19 Y C 1.264 177.374 175.900 0.350 0.000 1.101 19 Y CA 0.085 58.419 58.100 0.391 0.000 1.137 19 Y CB 1.944 40.645 38.460 0.402 0.000 1.207 19 Y HN 0.563 nan 8.280 nan 0.000 0.463 20 G N 0.571 109.568 108.800 0.329 0.000 2.649 20 G HA2 0.565 4.525 3.960 0.000 0.000 0.290 20 G HA3 0.565 4.525 3.960 0.000 0.000 0.290 20 G C -2.192 172.672 174.900 -0.059 0.000 1.426 20 G CA -0.795 44.219 45.100 -0.144 0.000 0.794 20 G HN 0.410 nan 8.290 nan 0.000 0.483 21 V N 0.897 120.745 119.914 -0.110 0.000 2.417 21 V HA 0.759 4.879 4.120 0.000 0.000 0.291 21 V C -0.483 175.685 176.094 0.125 0.000 1.024 21 V CA -0.471 61.835 62.300 0.010 0.000 0.861 21 V CB 0.468 32.264 31.823 -0.045 0.000 0.985 21 V HN 0.796 nan 8.190 nan 0.000 0.436 22 F N 2.627 122.564 119.950 -0.022 0.000 2.650 22 F HA 0.973 5.500 4.527 0.000 0.000 0.320 22 F C -0.257 175.608 175.800 0.108 0.000 1.091 22 F CA -0.658 57.393 58.000 0.085 0.000 0.962 22 F CB 2.053 41.057 39.000 0.007 0.000 1.363 22 F HN 0.477 nan 8.300 nan 0.000 0.482 23 S N -0.138 115.635 115.700 0.122 0.000 2.638 23 S HA 0.901 5.371 4.470 0.000 0.000 0.274 23 S C -0.981 173.717 174.600 0.164 0.000 1.157 23 S CA -0.124 58.061 58.200 -0.025 0.000 0.826 23 S CB 1.584 64.853 63.200 0.116 0.000 1.139 23 S HN 1.318 nan 8.310 nan 0.000 0.474 24 T N -1.615 113.001 114.554 0.103 0.000 2.804 24 T HA 0.471 4.821 4.350 0.000 0.000 0.290 24 T C 0.886 175.635 174.700 0.082 0.000 1.099 24 T CA -0.459 61.723 62.100 0.137 0.000 1.011 24 T CB 1.161 70.130 68.868 0.169 0.000 1.291 24 T HN 0.746 nan 8.240 nan 0.000 0.523 25 Q N 1.082 120.928 119.800 0.077 0.000 2.079 25 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 25 Q C 2.190 178.216 176.000 0.044 0.000 0.974 25 Q CA 1.903 57.739 55.803 0.054 0.000 0.840 25 Q CB -0.707 28.061 28.738 0.051 0.000 0.898 25 Q HN 0.743 nan 8.270 nan 0.000 0.430 26 S N -0.054 115.676 115.700 0.050 0.000 2.423 26 S HA -0.129 4.342 4.470 0.000 0.000 0.231 26 S C 0.597 175.212 174.600 0.026 0.000 1.014 26 S CA 0.752 58.976 58.200 0.040 0.000 0.965 26 S CB -0.240 62.989 63.200 0.049 0.000 0.785 26 S HN 0.522 nan 8.310 nan 0.000 0.495 27 N N 0.804 119.517 118.700 0.021 0.000 2.594 27 N HA 0.336 5.076 4.740 0.000 0.000 0.280 27 N C -2.978 172.515 175.510 -0.028 0.000 1.156 27 N CA -1.553 51.491 53.050 -0.010 0.000 0.831 27 N CB 1.615 40.088 38.487 -0.023 0.000 1.379 27 N HN -0.099 nan 8.380 nan 0.000 0.536 28 P HA -0.075 nan 4.420 nan 0.000 0.234 28 P C -0.382 176.874 177.300 -0.074 0.000 1.167 28 P CA 0.725 63.815 63.100 -0.018 0.000 0.763 28 P CB 0.108 31.806 31.700 -0.002 0.000 0.835 29 K N 1.539 121.874 120.400 -0.108 0.000 2.412 29 K HA 0.142 4.462 4.320 0.000 0.000 0.284 29 K C -2.396 174.043 176.600 -0.267 0.000 1.046 29 K CA -1.860 54.332 56.287 -0.159 0.000 0.999 29 K CB -0.248 32.176 32.500 -0.125 0.000 0.941 29 K HN -0.062 nan 8.250 nan 0.000 0.474 30 P HA 0.043 nan 4.420 nan 0.000 0.271 30 P C -1.250 175.833 177.300 -0.361 0.000 1.220 30 P CA 0.066 62.869 63.100 -0.494 0.000 0.768 30 P CB 0.656 31.988 31.700 -0.613 0.000 0.848 31 R N 2.446 122.687 120.500 -0.431 0.000 2.817 31 R HA 0.626 4.966 4.340 0.000 0.000 0.268 31 R C -0.922 175.277 176.300 -0.168 0.000 1.027 31 R CA -1.117 54.803 56.100 -0.300 0.000 0.928 31 R CB 0.998 31.101 30.300 -0.329 0.000 1.228 31 R HN 0.174 nan 8.270 nan 0.000 0.469 32 I N 0.799 121.384 120.570 0.025 0.000 2.474 32 I HA 0.453 4.623 4.170 0.000 0.000 0.287 32 I C 0.475 176.823 176.117 0.384 0.000 1.048 32 I CA -0.002 61.409 61.300 0.185 0.000 1.383 32 I CB 1.590 39.680 38.000 0.150 0.000 1.412 32 I HN 0.842 nan 8.210 nan 0.000 0.531 33 G N 4.548 113.618 108.800 0.450 0.000 2.694 33 G HA2 0.684 4.644 3.960 0.000 0.000 0.290 33 G HA3 0.684 4.644 3.960 0.000 0.000 0.290 33 G C -1.690 173.411 174.900 0.335 0.000 1.386 33 G CA -0.433 44.883 45.100 0.362 0.000 0.872 33 G HN 0.331 nan 8.290 nan 0.000 0.475 34 V N 0.423 120.414 119.914 0.129 0.000 2.588 34 V HA 0.689 4.810 4.120 0.000 0.000 0.304 34 V C 0.482 176.383 176.094 -0.321 0.000 1.042 34 V CA -0.765 61.515 62.300 -0.034 0.000 0.877 34 V CB 1.431 33.169 31.823 -0.142 0.000 0.996 34 V HN 1.202 nan 8.190 nan 0.000 0.425 35 A N 5.086 127.398 122.820 -0.848 0.000 2.409 35 A HA 0.775 5.095 4.320 0.000 0.000 0.262 35 A C -0.706 176.485 177.584 -0.655 0.000 1.113 35 A CA 0.023 51.319 52.037 -1.233 0.000 0.790 35 A CB 0.208 17.578 19.000 -2.716 0.000 1.046 35 A HN 0.888 nan 8.150 nan 0.000 0.496 36 I N 2.166 122.483 120.570 -0.421 0.000 2.586 36 I HA 0.582 4.753 4.170 0.000 0.000 0.288 36 I C 0.602 176.628 176.117 -0.152 0.000 1.147 36 I CA 1.205 62.379 61.300 -0.209 0.000 1.047 36 I CB 1.172 39.081 38.000 -0.151 0.000 1.244 36 I HN 1.663 nan 8.210 nan 0.000 0.429 37 G N 6.508 115.268 108.800 -0.068 0.000 2.591 37 G HA2 -0.332 3.628 3.960 0.000 0.000 0.298 37 G HA3 -0.332 3.628 3.960 0.000 0.000 0.298 37 G C 0.217 175.116 174.900 -0.003 0.000 1.195 37 G CA 0.755 45.828 45.100 -0.045 0.000 0.989 37 G HN 1.128 nan 8.290 nan 0.000 0.551 38 D N 0.528 120.906 120.400 -0.037 0.000 2.424 38 D HA 0.303 4.943 4.640 0.000 0.000 0.220 38 D C 0.795 177.059 176.300 -0.059 0.000 1.150 38 D CA 0.359 54.349 54.000 -0.017 0.000 0.831 38 D CB 0.255 41.056 40.800 0.002 0.000 0.981 38 D HN 0.461 nan 8.370 nan 0.000 0.500 39 Q N 0.033 119.773 119.800 -0.099 0.000 2.333 39 Q HA 0.578 4.918 4.340 0.000 0.000 0.266 39 Q C -0.213 175.710 176.000 -0.129 0.000 1.053 39 Q CA -0.740 55.027 55.803 -0.061 0.000 0.890 39 Q CB 2.438 31.177 28.738 0.002 0.000 1.337 39 Q HN 0.168 nan 8.270 nan 0.000 0.474 40 I N 1.582 122.104 120.570 -0.081 0.000 2.499 40 I HA 0.205 4.375 4.170 0.000 0.000 0.288 40 I C -0.980 175.041 176.117 -0.160 0.000 1.048 40 I CA -1.013 60.157 61.300 -0.218 0.000 1.062 40 I CB 1.935 39.639 38.000 -0.494 0.000 1.238 40 I HN 0.258 nan 8.210 nan 0.000 0.426 41 L N 6.336 127.440 121.223 -0.197 0.000 2.260 41 L HA 0.377 4.717 4.340 0.000 0.000 0.289 41 L C -0.100 176.661 176.870 -0.182 0.000 1.057 41 L CA 0.076 54.690 54.840 -0.377 0.000 0.811 41 L CB 0.677 42.510 42.059 -0.377 0.000 1.184 41 L HN 0.421 nan 8.230 nan 0.000 0.429 42 D N 4.707 125.039 120.400 -0.114 0.000 2.342 42 D HA 0.042 4.682 4.640 0.000 0.000 0.260 42 D C 1.160 177.495 176.300 0.057 0.000 1.278 42 D CA 0.181 54.271 54.000 0.150 0.000 0.910 42 D CB 0.723 41.654 40.800 0.218 0.000 1.079 42 D HN 0.656 nan 8.370 nan 0.000 0.496 43 L N 2.787 124.070 121.223 0.099 0.000 2.275 43 L HA -0.152 4.189 4.340 0.000 0.000 0.215 43 L C 2.360 179.284 176.870 0.089 0.000 1.119 43 L CA 0.757 55.614 54.840 0.028 0.000 0.790 43 L CB -0.438 41.579 42.059 -0.070 0.000 0.919 43 L HN 0.374 nan 8.230 nan 0.000 0.443 44 S N -0.961 114.812 115.700 0.122 0.000 2.428 44 S HA -0.079 4.391 4.470 0.000 0.000 0.230 44 S C 1.827 176.503 174.600 0.127 0.000 1.014 44 S CA 0.640 58.917 58.200 0.130 0.000 0.957 44 S CB -0.397 62.850 63.200 0.079 0.000 0.784 44 S HN 0.173 nan 8.310 nan 0.000 0.499 45 V N 2.524 122.497 119.914 0.098 0.000 2.488 45 V HA 0.095 4.216 4.120 0.000 0.000 0.246 45 V C 2.066 178.246 176.094 0.143 0.000 1.046 45 V CA 1.589 63.952 62.300 0.104 0.000 1.053 45 V CB -0.649 31.209 31.823 0.058 0.000 0.679 45 V HN 0.802 nan 8.190 nan 0.000 0.458 46 I N -1.139 119.443 120.570 0.021 0.000 3.891 46 I HA 0.181 4.351 4.170 0.000 0.000 0.331 46 I C 1.909 177.932 176.117 -0.157 0.000 1.406 46 I CA 0.036 61.230 61.300 -0.175 0.000 1.139 46 I CB -0.458 37.369 38.000 -0.287 0.000 1.056 46 I HN 0.233 nan 8.210 nan 0.000 0.399 47 K N 1.823 122.310 120.400 0.145 0.000 2.160 47 K HA -0.243 4.077 4.320 0.000 0.000 0.206 47 K C 1.720 178.508 176.600 0.314 0.000 1.047 47 K CA 2.002 58.490 56.287 0.334 0.000 0.930 47 K CB -0.841 31.883 32.500 0.374 0.000 0.720 47 K HN 0.662 nan 8.250 nan 0.000 0.450 48 H N 0.737 119.887 119.070 0.133 0.000 2.559 48 H HA 0.071 4.627 4.556 0.000 0.000 0.273 48 H C 1.584 176.929 175.328 0.029 0.000 1.000 48 H CA 0.431 56.535 56.048 0.094 0.000 1.195 48 H CB -0.274 29.520 29.762 0.054 0.000 1.368 48 H HN 0.245 nan 8.280 nan 0.000 0.592 49 L N -0.161 120.798 121.223 -0.439 0.000 2.509 49 L HA 0.114 4.455 4.340 0.000 0.000 0.222 49 L C 0.156 176.780 176.870 -0.410 0.000 1.123 49 L CA 0.032 54.589 54.840 -0.472 0.000 0.856 49 L CB -0.150 41.522 42.059 -0.646 0.000 0.985 49 L HN 0.016 nan 8.230 nan 0.000 0.456 50 F N 0.415 120.337 119.950 -0.047 0.000 2.451 50 F HA 0.078 4.606 4.527 0.000 0.000 0.356 50 F C 1.516 177.366 175.800 0.083 0.000 1.178 50 F CA -0.350 57.672 58.000 0.038 0.000 1.210 50 F CB 0.387 39.454 39.000 0.111 0.000 1.504 50 F HN -0.086 nan 8.300 nan 0.000 0.598 51 T N -1.461 113.187 114.554 0.156 0.000 3.105 51 T HA 0.270 4.620 4.350 0.000 0.000 0.253 51 T C 1.095 175.873 174.700 0.130 0.000 1.047 51 T CA -0.130 62.047 62.100 0.128 0.000 0.944 51 T CB -0.120 68.789 68.868 0.069 0.000 1.016 51 T HN 0.465 nan 8.240 nan 0.000 0.544 52 G N 2.193 111.091 108.800 0.164 0.000 2.683 52 G HA2 0.390 4.350 3.960 0.000 0.000 0.260 52 G HA3 0.390 4.350 3.960 0.000 0.000 0.260 52 G C -1.545 173.435 174.900 0.133 0.000 1.238 52 G CA -1.224 43.961 45.100 0.141 0.000 0.934 52 G HN 0.068 nan 8.290 nan 0.000 0.534 53 P HA -0.044 nan 4.420 nan 0.000 0.216 53 P C 1.934 179.303 177.300 0.116 0.000 1.153 53 P CA 2.064 65.221 63.100 0.095 0.000 0.848 53 P CB 0.177 31.920 31.700 0.071 0.000 0.787 54 A N -1.438 121.454 122.820 0.120 0.000 2.016 54 A HA 0.002 4.323 4.320 0.000 0.000 0.217 54 A C 1.969 179.668 177.584 0.191 0.000 1.162 54 A CA 1.150 53.257 52.037 0.117 0.000 0.662 54 A CB -1.099 17.939 19.000 0.064 0.000 0.812 54 A HN 0.140 nan 8.150 nan 0.000 0.450 55 L N -0.609 120.748 121.223 0.224 0.000 2.672 55 L HA 0.017 4.357 4.340 0.000 0.000 0.236 55 L C 2.534 179.550 176.870 0.244 0.000 1.092 55 L CA 0.812 55.810 54.840 0.263 0.000 0.887 55 L CB 0.030 42.280 42.059 0.319 0.000 1.168 55 L HN 0.459 nan 8.230 nan 0.000 0.502 56 S N 0.154 115.974 115.700 0.200 0.000 2.402 56 S HA -0.162 4.308 4.470 0.000 0.000 0.233 56 S C 1.636 176.285 174.600 0.082 0.000 1.030 56 S CA 1.019 59.309 58.200 0.149 0.000 1.003 56 S CB -0.201 63.068 63.200 0.115 0.000 0.813 56 S HN 0.273 nan 8.310 nan 0.000 0.477 57 K N 0.445 120.851 120.400 0.009 0.000 2.372 57 K HA 0.213 4.534 4.320 0.000 0.000 0.200 57 K C -0.152 176.192 176.600 -0.426 0.000 1.022 57 K CA 0.253 56.428 56.287 -0.186 0.000 1.125 57 K CB 0.002 32.341 32.500 -0.268 0.000 0.855 57 K HN 0.653 nan 8.250 nan 0.000 0.524 58 H N -0.413 118.691 119.070 0.058 0.000 2.665 58 H HA 0.198 4.754 4.556 0.000 0.000 0.248 58 H C 0.888 176.049 175.328 -0.277 0.000 1.175 58 H CA -0.138 55.857 56.048 -0.088 0.000 0.952 58 H CB 0.638 30.314 29.762 -0.143 0.000 1.883 58 H HN 0.068 nan 8.280 nan 0.000 0.623 59 Q N -0.072 119.746 119.800 0.031 0.000 2.291 59 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 59 Q C 1.496 177.496 176.000 0.001 0.000 0.976 59 Q CA 1.634 57.507 55.803 0.116 0.000 0.875 59 Q CB -0.193 28.696 28.738 0.253 0.000 0.927 59 Q HN 0.799 nan 8.270 nan 0.000 0.450 60 H N -0.875 118.208 119.070 0.021 0.000 2.457 60 H HA -0.100 4.456 4.556 0.000 0.000 0.297 60 H C 1.890 177.171 175.328 -0.079 0.000 1.092 60 H CA 1.394 57.440 56.048 -0.005 0.000 1.309 60 H CB -0.738 29.020 29.762 -0.008 0.000 1.382 60 H HN 0.177 nan 8.280 nan 0.000 0.535 61 V N -1.840 117.631 119.914 -0.740 0.000 2.720 61 V HA -0.157 3.964 4.120 0.000 0.000 0.256 61 V C 1.746 177.551 176.094 -0.482 0.000 1.082 61 V CA 1.505 63.453 62.300 -0.588 0.000 1.101 61 V CB -1.262 30.138 31.823 -0.705 0.000 0.693 61 V HN 0.381 nan 8.190 nan 0.000 0.479 62 F N 0.300 120.142 119.950 -0.179 0.000 2.811 62 F HA 0.222 4.749 4.527 0.000 0.000 0.301 62 F C 1.805 177.568 175.800 -0.061 0.000 1.151 62 F CA 0.638 58.540 58.000 -0.163 0.000 1.412 62 F CB -0.044 38.850 39.000 -0.176 0.000 1.113 62 F HN 0.214 nan 8.300 nan 0.000 0.579 63 D N -0.530 119.921 120.400 0.085 0.000 2.369 63 D HA 0.013 4.653 4.640 0.000 0.000 0.211 63 D C 0.842 177.154 176.300 0.019 0.000 1.077 63 D CA 0.314 54.355 54.000 0.068 0.000 0.842 63 D CB 0.193 41.043 40.800 0.084 0.000 0.947 63 D HN 0.045 nan 8.370 nan 0.000 0.509 64 E N -0.488 119.711 120.200 -0.002 0.000 2.371 64 E HA 0.078 4.428 4.350 0.000 0.000 0.257 64 E C 1.287 177.853 176.600 -0.057 0.000 1.134 64 E CA 0.217 56.602 56.400 -0.026 0.000 0.919 64 E CB 0.734 30.415 29.700 -0.032 0.000 1.025 64 E HN 0.097 nan 8.360 nan 0.000 0.438 65 T N -3.173 111.335 114.554 -0.077 0.000 3.100 65 T HA 0.029 4.379 4.350 0.000 0.000 0.253 65 T C 0.818 175.446 174.700 -0.119 0.000 1.118 65 T CA 0.331 62.360 62.100 -0.119 0.000 1.058 65 T CB -0.159 68.634 68.868 -0.126 0.000 0.953 65 T HN 0.478 nan 8.240 nan 0.000 0.515 66 T N -1.393 113.104 114.554 -0.095 0.000 2.883 66 T HA 0.623 4.973 4.350 0.000 0.000 0.296 66 T C 0.462 175.095 174.700 -0.113 0.000 1.117 66 T CA -1.001 61.036 62.100 -0.105 0.000 1.006 66 T CB 1.483 70.291 68.868 -0.098 0.000 1.191 66 T HN 0.001 nan 8.240 nan 0.000 0.508 67 L N 1.196 122.322 121.223 -0.161 0.000 2.599 67 L HA 0.120 4.460 4.340 0.000 0.000 0.230 67 L C 1.971 178.698 176.870 -0.237 0.000 1.141 67 L CA 0.106 54.833 54.840 -0.189 0.000 0.877 67 L CB -0.752 41.141 42.059 -0.277 0.000 1.009 67 L HN 0.646 nan 8.230 nan 0.000 0.447 68 N N 0.640 119.219 118.700 -0.202 0.000 2.036 68 N HA -0.250 4.490 4.740 0.000 0.000 0.199 68 N C 1.515 176.952 175.510 -0.122 0.000 1.036 68 N CA 1.877 54.828 53.050 -0.164 0.000 0.870 68 N CB -0.320 38.111 38.487 -0.094 0.000 1.055 68 N HN 0.256 nan 8.380 nan 0.000 0.436 69 N N -0.244 118.409 118.700 -0.078 0.000 2.104 69 N HA -0.107 4.633 4.740 0.000 0.000 0.190 69 N C 0.598 176.074 175.510 -0.057 0.000 1.024 69 N CA 0.427 53.447 53.050 -0.050 0.000 0.853 69 N CB -0.606 37.870 38.487 -0.017 0.000 1.008 69 N HN 0.180 nan 8.380 nan 0.000 0.424 73 L N 1.077 122.236 121.223 -0.107 0.000 2.201 73 L HA 0.340 4.680 4.340 0.000 0.000 0.212 73 L C 1.609 178.228 176.870 -0.417 0.000 1.105 73 L CA 1.380 56.069 54.840 -0.251 0.000 0.775 73 L CB -0.567 41.339 42.059 -0.255 0.000 0.913 73 L HN 0.611 nan 8.230 nan 0.000 0.440 74 G N -0.488 107.938 108.800 -0.624 0.000 2.661 74 G HA2 -0.233 3.727 3.960 0.000 0.000 0.685 74 G HA3 -0.233 3.727 3.960 0.000 0.000 0.685 74 G C 0.406 174.113 174.900 -1.988 0.000 1.298 74 G CA 0.013 44.428 45.100 -1.142 0.000 0.855 74 G HN 0.326 nan 8.290 nan 0.000 0.560 75 Q N -0.355 118.420 119.800 -1.710 0.000 2.112 75 Q HA -0.064 4.276 4.340 0.000 0.000 0.206 75 Q C 2.666 178.382 176.000 -0.473 0.000 0.987 75 Q CA 2.920 58.099 55.803 -1.040 0.000 0.858 75 Q CB -0.339 28.120 28.738 -0.464 0.000 0.905 75 Q HN 1.768 nan 8.270 nan 0.000 0.420 76 A N 1.419 124.010 122.820 -0.381 0.000 1.933 76 A HA -0.008 4.312 4.320 0.000 0.000 0.218 76 A C 2.395 179.912 177.584 -0.112 0.000 1.175 76 A CA 1.718 53.651 52.037 -0.173 0.000 0.628 76 A CB -0.832 18.084 19.000 -0.140 0.000 0.814 76 A HN 0.595 nan 8.150 nan 0.000 0.444 77 A N -1.155 121.528 122.820 -0.228 0.000 1.929 77 A HA -0.031 4.289 4.320 0.000 0.000 0.216 77 A C 1.969 179.652 177.584 0.166 0.000 1.176 77 A CA 1.247 53.254 52.037 -0.050 0.000 0.628 77 A CB -0.689 18.228 19.000 -0.138 0.000 0.816 77 A HN 0.725 nan 8.150 nan 0.000 0.444 78 W N 0.568 121.843 121.300 -0.041 0.000 2.379 78 W HA -0.036 4.625 4.660 0.000 0.000 0.307 78 W C 2.040 178.651 176.519 0.153 0.000 1.200 78 W CA 1.055 58.402 57.345 0.003 0.000 1.297 78 W CB -1.087 28.291 29.460 -0.137 0.000 1.140 78 W HN 0.333 nan 8.180 nan 0.000 0.507 79 K N 0.291 120.873 120.400 0.304 0.000 2.057 79 K HA -0.210 4.110 4.320 0.000 0.000 0.207 79 K C 1.910 178.647 176.600 0.229 0.000 1.049 79 K CA 1.772 58.197 56.287 0.231 0.000 0.931 79 K CB -0.415 32.171 32.500 0.144 0.000 0.714 79 K HN 0.160 nan 8.250 nan 0.000 0.440 80 E N 0.655 120.990 120.200 0.224 0.000 2.106 80 E HA -0.168 4.182 4.350 0.000 0.000 0.192 80 E C 1.954 178.756 176.600 0.337 0.000 0.984 80 E CA 0.898 57.440 56.400 0.236 0.000 0.806 80 E CB 0.002 29.827 29.700 0.209 0.000 0.750 80 E HN 0.314 nan 8.360 nan 0.000 0.458 81 A N 1.594 124.671 122.820 0.428 0.000 1.877 81 A HA -0.208 4.112 4.320 0.000 0.000 0.216 81 A C 2.210 180.088 177.584 0.490 0.000 1.186 81 A CA 1.628 53.969 52.037 0.507 0.000 0.620 81 A CB -0.585 18.758 19.000 0.571 0.000 0.822 81 A HN 0.232 nan 8.150 nan 0.000 0.443 82 R N -0.405 120.350 120.500 0.425 0.000 2.073 82 R HA -0.109 4.231 4.340 0.000 0.000 0.234 82 R C 2.304 178.725 176.300 0.201 0.000 1.134 82 R CA 1.537 57.816 56.100 0.299 0.000 0.952 82 R CB -0.429 30.025 30.300 0.256 0.000 0.850 82 R HN 0.432 nan 8.270 nan 0.000 0.433 83 A N 0.087 123.022 122.820 0.192 0.000 1.902 83 A HA -0.131 4.189 4.320 0.000 0.000 0.217 83 A C 2.217 179.870 177.584 0.115 0.000 1.181 83 A CA 1.900 54.015 52.037 0.130 0.000 0.623 83 A CB -0.589 18.484 19.000 0.122 0.000 0.818 83 A HN 0.439 nan 8.150 nan 0.000 0.443 84 S N -0.078 115.720 115.700 0.165 0.000 2.356 84 S HA -0.119 4.351 4.470 0.000 0.000 0.223 84 S C 1.843 176.445 174.600 0.004 0.000 1.032 84 S CA 1.531 59.779 58.200 0.079 0.000 1.005 84 S CB -0.491 62.783 63.200 0.124 0.000 0.867 84 S HN 0.503 nan 8.310 nan 0.000 0.449 85 L N 1.277 122.555 121.223 0.093 0.000 2.046 85 L HA -0.187 4.153 4.340 0.000 0.000 0.208 85 L C 2.778 179.650 176.870 0.003 0.000 1.077 85 L CA 1.306 56.165 54.840 0.032 0.000 0.747 85 L CB -0.561 41.557 42.059 0.099 0.000 0.896 85 L HN 0.365 nan 8.230 nan 0.000 0.432 86 Q N -0.398 119.416 119.800 0.023 0.000 2.124 86 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 86 Q C 2.004 178.007 176.000 0.005 0.000 0.977 86 Q CA 1.280 57.083 55.803 0.001 0.000 0.850 86 Q CB -0.125 28.617 28.738 0.008 0.000 0.901 86 Q HN 0.510 nan 8.270 nan 0.000 0.429 87 N N 0.604 119.313 118.700 0.014 0.000 2.188 87 N HA -0.086 4.654 4.740 0.000 0.000 0.184 87 N C 1.828 177.355 175.510 0.029 0.000 1.018 87 N CA 0.908 53.968 53.050 0.016 0.000 0.858 87 N CB -0.144 38.350 38.487 0.011 0.000 0.989 87 N HN 0.204 nan 8.380 nan 0.000 0.426 88 L N 0.479 121.711 121.223 0.014 0.000 2.056 88 L HA -0.031 4.309 4.340 0.000 0.000 0.207 88 L C 1.928 178.919 176.870 0.203 0.000 1.078 88 L CA 0.718 55.592 54.840 0.057 0.000 0.749 88 L CB -0.316 41.723 42.059 -0.033 0.000 0.901 88 L HN 0.091 nan 8.230 nan 0.000 0.433 89 L N -0.568 120.710 121.223 0.091 0.000 2.551 89 L HA -0.067 4.274 4.340 0.000 0.000 0.228 89 L C 2.166 179.049 176.870 0.022 0.000 1.153 89 L CA 0.768 55.592 54.840 -0.028 0.000 0.851 89 L CB -0.267 41.699 42.059 -0.154 0.000 0.959 89 L HN 0.347 nan 8.230 nan 0.000 0.451 90 S N -1.675 114.092 115.700 0.111 0.000 2.559 90 S HA 0.366 4.836 4.470 0.000 0.000 0.226 90 S C 1.298 175.986 174.600 0.148 0.000 1.000 90 S CA 0.267 58.528 58.200 0.101 0.000 0.948 90 S CB 0.869 64.089 63.200 0.034 0.000 0.870 90 S HN 0.298 nan 8.310 nan 0.000 0.497 91 A N 0.867 123.802 122.820 0.192 0.000 3.396 91 A HA -0.244 4.076 4.320 0.000 0.000 0.267 91 A C 1.749 179.355 177.584 0.037 0.000 1.139 91 A CA 1.275 53.368 52.037 0.093 0.000 1.115 91 A CB -2.959 16.074 19.000 0.055 0.000 1.133 91 A HN 1.035 nan 8.150 nan 0.000 0.920 92 S N -1.043 114.681 115.700 0.039 0.000 2.400 92 S HA -0.126 4.344 4.470 0.000 0.000 0.232 92 S C 0.896 175.501 174.600 0.008 0.000 1.025 92 S CA 1.848 60.059 58.200 0.019 0.000 0.993 92 S CB -0.201 63.010 63.200 0.018 0.000 0.808 92 S HN 0.642 nan 8.310 nan 0.000 0.478 93 Q N 0.476 120.281 119.800 0.008 0.000 2.607 93 Q HA 0.475 4.815 4.340 0.000 0.000 0.247 93 Q C 0.069 176.062 176.000 -0.012 0.000 1.033 93 Q CA -0.037 55.761 55.803 -0.008 0.000 0.769 93 Q CB 1.062 29.788 28.738 -0.020 0.000 1.169 93 Q HN 0.394 nan 8.270 nan 0.000 0.508 94 A N 1.754 124.560 122.820 -0.024 0.000 2.264 94 A HA -0.130 4.190 4.320 0.000 0.000 0.207 94 A C 1.935 179.475 177.584 -0.073 0.000 1.196 94 A CA 0.585 52.590 52.037 -0.053 0.000 0.778 94 A CB -0.156 18.808 19.000 -0.060 0.000 0.779 94 A HN 0.386 nan 8.150 nan 0.000 0.483 95 R N -0.238 120.230 120.500 -0.054 0.000 2.080 95 R HA -0.147 4.193 4.340 0.000 0.000 0.236 95 R C 1.782 178.046 176.300 -0.060 0.000 1.137 95 R CA 2.010 58.078 56.100 -0.054 0.000 0.943 95 R CB -0.854 29.413 30.300 -0.054 0.000 0.846 95 R HN 0.441 nan 8.270 nan 0.000 0.431 96 L N 0.708 121.903 121.223 -0.047 0.000 2.093 96 L HA 0.002 4.342 4.340 0.000 0.000 0.208 96 L C 2.399 179.204 176.870 -0.109 0.000 1.085 96 L CA 1.836 56.677 54.840 0.002 0.000 0.755 96 L CB -0.603 41.533 42.059 0.129 0.000 0.904 96 L HN 0.226 nan 8.230 nan 0.000 0.435 97 R N -0.761 119.514 120.500 -0.374 0.000 2.075 97 R HA -0.130 4.210 4.340 0.000 0.000 0.232 97 R C 1.484 177.545 176.300 -0.399 0.000 1.126 97 R CA 1.780 57.388 56.100 -0.819 0.000 0.963 97 R CB -0.133 29.618 30.300 -0.915 0.000 0.858 97 R HN 0.413 nan 8.270 nan 0.000 0.435 98 D N 0.118 120.380 120.400 -0.230 0.000 2.305 98 D HA -0.072 4.568 4.640 0.000 0.000 0.206 98 D C -0.011 176.240 176.300 -0.082 0.000 0.974 98 D CA 0.518 54.435 54.000 -0.138 0.000 0.871 98 D CB -0.139 40.599 40.800 -0.103 0.000 0.947 98 D HN 0.143 nan 8.370 nan 0.000 0.516 99 D N 1.659 122.022 120.400 -0.061 0.000 2.470 99 D HA -0.024 4.616 4.640 0.000 0.000 0.226 99 D C 1.310 177.608 176.300 -0.003 0.000 1.196 99 D CA -0.006 53.982 54.000 -0.019 0.000 0.979 99 D CB 0.503 41.304 40.800 0.002 0.000 1.059 99 D HN -0.027 nan 8.370 nan 0.000 0.515 100 K N 2.535 122.930 120.400 -0.008 0.000 2.074 100 K HA -0.211 4.109 4.320 0.000 0.000 0.209 100 K C 1.578 178.197 176.600 0.033 0.000 1.048 100 K CA 1.052 57.344 56.287 0.008 0.000 0.926 100 K CB 0.169 32.668 32.500 -0.002 0.000 0.713 100 K HN 0.262 nan 8.250 nan 0.000 0.444 101 E N 0.882 121.099 120.200 0.028 0.000 2.085 101 E HA -0.210 4.140 4.350 0.000 0.000 0.194 101 E C 2.037 178.667 176.600 0.051 0.000 0.994 101 E CA 1.204 57.625 56.400 0.035 0.000 0.801 101 E CB -0.153 29.562 29.700 0.025 0.000 0.743 101 E HN 0.306 nan 8.360 nan 0.000 0.453 102 L N 1.335 122.591 121.223 0.056 0.000 2.023 102 L HA -0.080 4.260 4.340 0.000 0.000 0.205 102 L C 2.766 179.688 176.870 0.087 0.000 1.073 102 L CA 1.907 56.790 54.840 0.072 0.000 0.745 102 L CB -0.636 41.469 42.059 0.077 0.000 0.900 102 L HN 0.008 nan 8.230 nan 0.000 0.435 103 R N -0.722 119.846 120.500 0.112 0.000 2.096 103 R HA -0.230 4.111 4.340 0.000 0.000 0.240 103 R C 2.250 178.704 176.300 0.257 0.000 1.139 103 R CA 2.192 58.427 56.100 0.225 0.000 0.952 103 R CB -0.299 30.117 30.300 0.192 0.000 0.854 103 R HN 0.572 nan 8.270 nan 0.000 0.436 104 Q N -0.684 119.210 119.800 0.156 0.000 2.291 104 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 104 Q C 1.961 178.039 176.000 0.129 0.000 0.976 104 Q CA 1.154 57.040 55.803 0.138 0.000 0.875 104 Q CB 0.113 28.902 28.738 0.086 0.000 0.927 104 Q HN 0.371 nan 8.270 nan 0.000 0.450 105 R N -0.662 119.902 120.500 0.107 0.000 2.223 105 R HA 0.143 4.483 4.340 0.000 0.000 0.198 105 R C 1.965 178.307 176.300 0.071 0.000 0.984 105 R CA 0.636 56.788 56.100 0.086 0.000 1.018 105 R CB 0.171 30.511 30.300 0.067 0.000 0.945 105 R HN 0.099 nan 8.270 nan 0.000 0.479 106 A N 0.664 123.504 122.820 0.033 0.000 1.970 106 A HA 0.071 4.391 4.320 0.000 0.000 0.216 106 A C 0.456 177.877 177.584 -0.273 0.000 1.170 106 A CA 0.717 52.666 52.037 -0.148 0.000 0.645 106 A CB 0.060 18.876 19.000 -0.307 0.000 0.816 106 A HN 0.064 nan 8.150 nan 0.000 0.447 107 F N -1.183 118.799 119.950 0.055 0.000 2.458 107 F HA 0.607 5.134 4.527 0.000 0.000 0.330 107 F C 0.542 176.356 175.800 0.024 0.000 1.082 107 F CA -0.180 57.831 58.000 0.019 0.000 0.995 107 F CB 2.035 41.044 39.000 0.014 0.000 1.170 107 F HN -0.104 nan 8.300 nan 0.000 0.478 108 T N 0.545 115.208 114.554 0.181 0.000 2.868 108 T HA 0.445 4.795 4.350 0.000 0.000 0.306 108 T C -1.020 173.712 174.700 0.054 0.000 1.224 108 T CA -0.790 61.378 62.100 0.113 0.000 1.012 108 T CB 1.145 70.090 68.868 0.128 0.000 1.221 108 T HN 0.705 nan 8.240 nan 0.000 0.499 109 S N 2.701 118.432 115.700 0.051 0.000 2.565 109 S HA 0.277 4.747 4.470 0.000 0.000 0.274 109 S C 1.199 175.811 174.600 0.020 0.000 1.309 109 S CA -0.444 57.772 58.200 0.026 0.000 1.043 109 S CB 1.187 64.406 63.200 0.033 0.000 0.939 109 S HN 0.815 nan 8.310 nan 0.000 0.504 110 Q N 2.210 122.014 119.800 0.007 0.000 2.096 110 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 110 Q C 2.487 178.536 176.000 0.082 0.000 0.982 110 Q CA 1.643 57.474 55.803 0.047 0.000 0.850 110 Q CB -0.634 28.129 28.738 0.042 0.000 0.901 110 Q HN 0.999 nan 8.270 nan 0.000 0.422 111 A N 1.015 123.876 122.820 0.068 0.000 1.986 111 A HA -0.205 4.115 4.320 0.000 0.000 0.220 111 A C 2.078 179.704 177.584 0.070 0.000 1.171 111 A CA 1.897 53.976 52.037 0.070 0.000 0.640 111 A CB -0.412 18.621 19.000 0.055 0.000 0.811 111 A HN 0.441 nan 8.150 nan 0.000 0.451 112 S N -1.732 114.012 115.700 0.073 0.000 2.554 112 S HA 0.643 5.113 4.470 0.000 0.000 0.226 112 S C 0.589 175.251 174.600 0.104 0.000 0.980 112 S CA 0.178 58.425 58.200 0.078 0.000 0.939 112 S CB -0.174 63.070 63.200 0.073 0.000 0.832 112 S HN 0.810 nan 8.310 nan 0.000 0.486 113 A N 1.415 124.308 122.820 0.121 0.000 2.293 113 A HA 0.723 5.044 4.320 0.000 0.000 0.302 113 A C 0.365 178.030 177.584 0.136 0.000 1.119 113 A CA -0.399 51.747 52.037 0.182 0.000 0.823 113 A CB 0.631 19.757 19.000 0.209 0.000 1.097 113 A HN 0.297 nan 8.150 nan 0.000 0.491 117 L N 2.548 123.829 121.223 0.095 0.000 2.453 117 L HA 0.025 4.366 4.340 0.000 0.000 0.272 117 L C -1.274 175.598 176.870 0.003 0.000 1.182 117 L CA -1.208 53.662 54.840 0.050 0.000 0.858 117 L CB 0.303 42.398 42.059 0.059 0.000 1.120 117 L HN 0.418 nan 8.230 nan 0.000 0.474 118 P HA -0.062 nan 4.420 nan 0.000 0.220 118 P C -0.204 176.947 177.300 -0.249 0.000 1.148 118 P CA 0.850 63.851 63.100 -0.166 0.000 0.803 118 P CB 0.349 31.891 31.700 -0.263 0.000 0.782 119 A N -2.670 120.025 122.820 -0.208 0.000 2.581 119 A HA 0.572 4.892 4.320 0.000 0.000 0.290 119 A C -0.982 176.578 177.584 -0.039 0.000 1.119 119 A CA -0.419 51.509 52.037 -0.182 0.000 0.670 119 A CB 0.358 19.154 19.000 -0.340 0.000 1.280 119 A HN -0.218 nan 8.150 nan 0.000 0.425 120 T N 1.843 116.380 114.554 -0.029 0.000 2.747 120 T HA 0.419 4.770 4.350 0.000 0.000 0.301 120 T C -0.046 174.683 174.700 0.048 0.000 0.952 120 T CA 0.330 62.436 62.100 0.010 0.000 0.983 120 T CB -0.646 68.217 68.868 -0.008 0.000 0.930 120 T HN 0.361 nan 8.240 nan 0.000 0.494 121 I N 3.400 124.023 120.570 0.089 0.000 2.347 121 I HA 0.179 4.349 4.170 0.000 0.000 0.294 121 I C 1.706 177.871 176.117 0.079 0.000 1.090 121 I CA -0.174 61.198 61.300 0.121 0.000 1.314 121 I CB 0.707 38.789 38.000 0.136 0.000 1.423 121 I HN 0.762 nan 8.210 nan 0.000 0.503 122 G N 5.396 114.234 108.800 0.064 0.000 2.404 122 G HA2 -0.086 3.874 3.960 0.000 0.000 0.215 122 G HA3 -0.086 3.874 3.960 0.000 0.000 0.215 122 G C 0.408 175.335 174.900 0.044 0.000 1.174 122 G CA 0.598 45.722 45.100 0.041 0.000 0.780 122 G HN 0.553 nan 8.290 nan 0.000 0.537 123 D N -2.070 118.364 120.400 0.056 0.000 2.934 123 D HA 0.332 4.972 4.640 0.000 0.000 0.230 123 D C -1.771 174.594 176.300 0.108 0.000 1.204 123 D CA -0.522 53.515 54.000 0.062 0.000 0.873 123 D CB 2.362 43.176 40.800 0.024 0.000 1.645 123 D HN 0.219 nan 8.370 nan 0.000 0.502 124 Y N 0.602 120.892 120.300 -0.018 0.000 2.364 124 Y HA 0.523 5.074 4.550 0.000 0.000 0.340 124 Y C -1.134 174.718 175.900 -0.081 0.000 0.975 124 Y CA -0.267 57.794 58.100 -0.066 0.000 1.089 124 Y CB 1.743 40.161 38.460 -0.070 0.000 1.192 124 Y HN 0.116 nan 8.280 nan 0.000 0.454 125 T N 5.291 119.624 114.554 -0.368 0.000 2.861 125 T HA 0.184 4.535 4.350 0.000 0.000 0.287 125 T C -1.823 172.424 174.700 -0.756 0.000 1.003 125 T CA -0.612 61.105 62.100 -0.638 0.000 0.977 125 T CB 1.276 69.973 68.868 -0.286 0.000 0.996 125 T HN 0.604 nan 8.240 nan 0.000 0.448 126 D N 1.761 121.517 120.400 -1.074 0.000 2.414 126 D HA 0.503 5.144 4.640 0.000 0.000 0.232 126 D C -0.538 175.439 176.300 -0.538 0.000 1.070 126 D CA -0.460 53.147 54.000 -0.654 0.000 0.839 126 D CB 0.432 40.786 40.800 -0.743 0.000 1.079 126 D HN 0.196 nan 8.370 nan 0.000 0.521 127 F N 1.834 121.764 119.950 -0.032 0.000 2.284 127 F HA 0.284 4.811 4.527 0.000 0.000 0.297 127 F C 0.448 176.425 175.800 0.294 0.000 1.215 127 F CA -0.328 57.724 58.000 0.086 0.000 1.120 127 F CB 0.510 39.575 39.000 0.109 0.000 1.426 127 F HN 0.321 nan 8.300 nan 0.000 0.514 128 Y N -0.193 120.342 120.300 0.393 0.000 2.685 128 Y HA 0.253 4.803 4.550 0.000 0.000 0.284 128 Y C 0.682 176.940 175.900 0.596 0.000 0.944 128 Y CA -0.881 57.491 58.100 0.454 0.000 1.107 128 Y CB -0.121 38.607 38.460 0.447 0.000 1.188 128 Y HN 0.400 nan 8.280 nan 0.000 0.635 129 S N -0.901 115.130 115.700 0.552 0.000 2.603 129 S HA -0.005 4.466 4.470 0.000 0.000 0.220 129 S C 0.865 175.848 174.600 0.639 0.000 0.967 129 S CA 0.339 58.881 58.200 0.570 0.000 0.920 129 S CB 0.031 63.498 63.200 0.445 0.000 0.773 129 S HN 0.366 nan 8.310 nan 0.000 0.529 130 S N 1.628 117.624 115.700 0.494 0.000 2.416 130 S HA 0.296 4.766 4.470 0.000 0.000 0.287 130 S C 1.156 175.891 174.600 0.225 0.000 1.139 130 S CA -0.732 57.673 58.200 0.342 0.000 1.058 130 S CB 0.532 63.876 63.200 0.240 0.000 0.967 130 S HN 0.419 nan 8.310 nan 0.000 0.495 131 R N 3.122 123.721 120.500 0.166 0.000 2.096 131 R HA -0.169 4.171 4.340 0.000 0.000 0.240 131 R C 2.057 178.127 176.300 -0.383 0.000 1.139 131 R CA 2.105 57.991 56.100 -0.356 0.000 0.952 131 R CB -0.293 29.848 30.300 -0.265 0.000 0.854 131 R HN 0.664 nan 8.270 nan 0.000 0.436 132 Q N -0.656 119.045 119.800 -0.166 0.000 2.170 132 Q HA -0.196 4.144 4.340 0.000 0.000 0.203 132 Q C 1.738 177.598 176.000 -0.233 0.000 0.976 132 Q CA 2.101 57.800 55.803 -0.174 0.000 0.858 132 Q CB -0.232 28.469 28.738 -0.062 0.000 0.907 132 Q HN 0.547 nan 8.270 nan 0.000 0.433 133 H N -0.790 118.142 119.070 -0.229 0.000 2.299 133 H HA 0.049 4.605 4.556 0.000 0.000 0.302 133 H C 1.642 176.781 175.328 -0.315 0.000 1.078 133 H CA 2.075 57.988 56.048 -0.225 0.000 1.323 133 H CB -0.322 29.382 29.762 -0.096 0.000 1.381 133 H HN 0.275 nan 8.280 nan 0.000 0.498 134 A N -0.566 121.911 122.820 -0.571 0.000 1.940 134 A HA -0.184 4.136 4.320 0.000 0.000 0.219 134 A C 2.480 179.733 177.584 -0.551 0.000 1.176 134 A CA 2.131 53.700 52.037 -0.781 0.000 0.631 134 A CB -1.069 17.223 19.000 -1.181 0.000 0.814 134 A HN 0.587 nan 8.150 nan 0.000 0.446 135 T N 0.622 114.863 114.554 -0.522 0.000 2.737 135 T HA -0.127 4.223 4.350 0.000 0.000 0.265 135 T C 1.864 176.428 174.700 -0.228 0.000 1.038 135 T CA 1.475 63.366 62.100 -0.349 0.000 1.144 135 T CB -0.403 68.279 68.868 -0.310 0.000 0.866 135 T HN 0.499 nan 8.240 nan 0.000 0.434 136 N N 0.967 119.504 118.700 -0.272 0.000 2.084 136 N HA -0.062 4.678 4.740 0.000 0.000 0.190 136 N C 1.967 177.283 175.510 -0.324 0.000 1.030 136 N CA 0.764 53.692 53.050 -0.203 0.000 0.849 136 N CB -0.811 37.466 38.487 -0.351 0.000 1.012 136 N HN 0.195 nan 8.380 nan 0.000 0.423 137 V N 0.678 120.374 119.914 -0.364 0.000 2.343 137 V HA -0.130 3.990 4.120 0.000 0.000 0.247 137 V C 2.404 178.491 176.094 -0.012 0.000 1.051 137 V CA 1.984 64.153 62.300 -0.219 0.000 1.036 137 V CB -1.240 30.506 31.823 -0.129 0.000 0.654 137 V HN 0.351 nan 8.190 nan 0.000 0.451 138 G N -0.077 108.702 108.800 -0.034 0.000 2.418 138 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 138 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 138 G C 0.885 175.813 174.900 0.047 0.000 1.158 138 G CA 0.452 45.575 45.100 0.038 0.000 0.771 138 G HN 0.442 nan 8.290 nan 0.000 0.545 142 R N 0.702 121.338 120.500 0.226 0.000 2.287 142 R HA 0.519 4.859 4.340 0.000 0.000 0.197 142 R C 0.319 176.674 176.300 0.090 0.000 0.900 142 R CA 0.622 56.804 56.100 0.136 0.000 1.052 142 R CB 1.385 31.747 30.300 0.105 0.000 1.117 142 R HN 0.307 nan 8.270 nan 0.000 0.568 143 G N 1.797 110.647 108.800 0.083 0.000 2.587 143 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 143 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 143 G C 0.155 175.089 174.900 0.056 0.000 1.236 143 G CA -0.216 44.926 45.100 0.070 0.000 0.820 143 G HN 0.192 nan 8.290 nan 0.000 0.645 144 K N 0.108 120.540 120.400 0.054 0.000 2.074 144 K HA -0.167 4.153 4.320 0.000 0.000 0.209 144 K C 1.858 178.468 176.600 0.016 0.000 1.048 144 K CA 2.041 58.348 56.287 0.033 0.000 0.926 144 K CB -0.065 32.453 32.500 0.030 0.000 0.713 144 K HN 0.605 nan 8.250 nan 0.000 0.444 145 E N 0.982 121.195 120.200 0.022 0.000 2.160 145 E HA -0.147 4.203 4.350 0.000 0.000 0.195 145 E C 0.447 177.057 176.600 0.017 0.000 0.991 145 E CA 0.928 57.339 56.400 0.017 0.000 0.810 145 E CB 0.106 29.818 29.700 0.021 0.000 0.742 145 E HN 0.418 nan 8.360 nan 0.000 0.466 146 N N -0.239 118.475 118.700 0.024 0.000 2.480 146 N HA 0.153 4.893 4.740 0.000 0.000 0.281 146 N C 0.329 175.850 175.510 0.019 0.000 1.381 146 N CA 0.385 53.450 53.050 0.026 0.000 0.903 146 N CB 1.307 39.817 38.487 0.038 0.000 1.274 146 N HN 0.105 nan 8.380 nan 0.000 0.505 147 A N 0.882 123.699 122.820 -0.005 0.000 1.842 147 A HA -0.067 4.253 4.320 0.000 0.000 0.217 147 A C 1.019 178.562 177.584 -0.068 0.000 1.206 147 A CA 0.961 52.975 52.037 -0.038 0.000 0.630 147 A CB -0.474 18.481 19.000 -0.076 0.000 0.839 147 A HN 0.311 nan 8.150 nan 0.000 0.447 148 L N 0.350 121.514 121.223 -0.099 0.000 2.350 148 L HA 0.339 4.679 4.340 0.000 0.000 0.275 148 L C -0.275 176.619 176.870 0.039 0.000 1.099 148 L CA -0.547 54.233 54.840 -0.100 0.000 0.808 148 L CB 1.149 43.107 42.059 -0.169 0.000 1.149 148 L HN 0.343 nan 8.230 nan 0.000 0.442 149 L N 3.873 125.169 121.223 0.121 0.000 2.453 149 L HA 0.160 4.501 4.340 0.000 0.000 0.261 149 L C -1.207 175.782 176.870 0.198 0.000 1.179 149 L CA -1.368 53.562 54.840 0.149 0.000 0.813 149 L CB 0.336 42.495 42.059 0.166 0.000 1.110 149 L HN 0.435 nan 8.230 nan 0.000 0.466 150 P HA -0.194 nan 4.420 nan 0.000 0.217 150 P C 0.691 178.169 177.300 0.296 0.000 1.151 150 P CA 1.377 64.595 63.100 0.197 0.000 0.849 150 P CB -0.024 31.754 31.700 0.131 0.000 0.787 151 N N -2.231 116.629 118.700 0.266 0.000 2.422 151 N HA -0.135 4.605 4.740 0.000 0.000 0.181 151 N C 1.547 177.242 175.510 0.309 0.000 1.080 151 N CA 0.338 53.558 53.050 0.283 0.000 0.893 151 N CB -1.449 37.135 38.487 0.161 0.000 0.973 151 N HN 0.246 nan 8.380 nan 0.000 0.456 152 W N 1.259 122.671 121.300 0.186 0.000 2.318 152 W HA 0.035 4.695 4.660 0.000 0.000 0.313 152 W C 1.417 178.108 176.519 0.287 0.000 1.221 152 W CA 1.377 58.840 57.345 0.197 0.000 1.266 152 W CB -0.081 29.453 29.460 0.123 0.000 1.150 152 W HN 0.045 nan 8.180 nan 0.000 0.496 153 L N -0.594 120.877 121.223 0.415 0.000 2.599 153 L HA -0.060 4.280 4.340 0.000 0.000 0.230 153 L C 1.254 178.226 176.870 0.170 0.000 1.141 153 L CA 0.630 55.610 54.840 0.233 0.000 0.877 153 L CB -0.614 41.443 42.059 -0.004 0.000 1.009 153 L HN 0.087 nan 8.230 nan 0.000 0.447 154 H N -0.886 118.404 119.070 0.366 0.000 2.729 154 H HA 0.277 4.834 4.556 0.000 0.000 0.263 154 H C -0.497 174.895 175.328 0.105 0.000 0.961 154 H CA -0.099 56.117 56.048 0.279 0.000 1.217 154 H CB 0.659 30.518 29.762 0.161 0.000 1.447 154 H HN 0.077 nan 8.280 nan 0.000 0.496 155 L N -3.742 117.398 121.223 -0.138 0.000 2.518 155 L HA 0.523 4.863 4.340 0.000 0.000 0.257 155 L C -3.096 172.926 176.870 -1.413 0.000 0.980 155 L CA -2.821 51.493 54.840 -0.877 0.000 0.837 155 L CB 1.292 43.021 42.059 -0.549 0.000 1.410 155 L HN -0.357 nan 8.230 nan 0.000 0.410 156 P HA 0.222 nan 4.420 nan 0.000 0.260 156 P C -0.111 176.930 177.300 -0.431 0.000 1.651 156 P CA -0.261 62.027 63.100 -1.352 0.000 1.139 156 P CB 0.314 31.409 31.700 -1.008 0.000 1.756 157 V N 1.794 121.512 119.914 -0.328 0.000 2.872 157 V HA 0.710 4.831 4.120 0.000 0.000 0.307 157 V C 0.589 176.746 176.094 0.105 0.000 1.072 157 V CA 0.259 62.540 62.300 -0.032 0.000 1.148 157 V CB 0.271 32.140 31.823 0.076 0.000 0.954 157 V HN 0.596 nan 8.190 nan 0.000 0.490 158 G N 3.310 112.071 108.800 -0.065 0.000 2.559 158 G HA2 0.659 4.619 3.960 0.000 0.000 0.291 158 G HA3 0.659 4.619 3.960 0.000 0.000 0.291 158 G C -1.566 173.137 174.900 -0.329 0.000 1.424 158 G CA -0.355 44.549 45.100 -0.326 0.000 0.786 158 G HN 1.812 nan 8.290 nan 0.000 0.485 159 Y N -1.143 118.834 120.300 -0.538 0.000 2.588 159 Y HA 0.712 5.262 4.550 0.000 0.000 0.343 159 Y C -0.456 175.123 175.900 -0.535 0.000 1.065 159 Y CA -1.597 56.199 58.100 -0.508 0.000 1.038 159 Y CB 1.076 39.355 38.460 -0.300 0.000 1.297 159 Y HN 0.601 nan 8.280 nan 0.000 0.467 160 H N 1.628 120.563 119.070 -0.225 0.000 2.803 160 H HA 0.370 4.926 4.556 0.000 0.000 0.330 160 H C 0.320 175.475 175.328 -0.289 0.000 1.057 160 H CA 0.476 56.358 56.048 -0.277 0.000 1.458 160 H CB 1.164 30.875 29.762 -0.084 0.000 1.470 160 H HN 1.037 nan 8.280 nan 0.000 0.560 161 G N 1.572 110.079 108.800 -0.490 0.000 2.613 161 G HA2 0.357 4.317 3.960 0.000 0.000 0.303 161 G HA3 0.357 4.317 3.960 0.000 0.000 0.303 161 G C -0.273 174.656 174.900 0.049 0.000 1.312 161 G CA -0.800 44.047 45.100 -0.421 0.000 1.036 161 G HN 0.451 nan 8.290 nan 0.000 0.513 162 R N -0.368 120.289 120.500 0.261 0.000 2.207 162 R HA 0.547 4.887 4.340 0.000 0.000 0.334 162 R C 0.999 177.456 176.300 0.262 0.000 1.013 162 R CA 0.406 56.636 56.100 0.215 0.000 0.858 162 R CB 0.876 31.255 30.300 0.132 0.000 1.094 162 R HN 0.426 nan 8.270 nan 0.000 0.457 163 A N 2.880 125.813 122.820 0.189 0.000 1.897 163 A HA -0.117 4.203 4.320 0.000 0.000 0.215 163 A C 1.906 179.530 177.584 0.067 0.000 1.181 163 A CA 1.500 53.620 52.037 0.139 0.000 0.620 163 A CB -0.739 18.329 19.000 0.113 0.000 0.821 163 A HN 0.878 nan 8.150 nan 0.000 0.443 164 S N 0.912 116.647 115.700 0.058 0.000 2.387 164 S HA -0.182 4.288 4.470 0.000 0.000 0.230 164 S C 1.767 176.380 174.600 0.022 0.000 1.035 164 S CA 1.886 60.108 58.200 0.035 0.000 1.014 164 S CB -0.939 62.280 63.200 0.032 0.000 0.836 164 S HN 0.916 nan 8.310 nan 0.000 0.466 165 S N 0.664 116.375 115.700 0.019 0.000 2.671 165 S HA 0.379 4.849 4.470 0.000 0.000 0.220 165 S C 0.374 174.960 174.600 -0.024 0.000 0.951 165 S CA -0.583 57.615 58.200 -0.003 0.000 0.932 165 S CB -0.792 62.401 63.200 -0.012 0.000 0.777 165 S HN 0.547 nan 8.310 nan 0.000 0.508 166 I N 3.282 123.831 120.570 -0.036 0.000 2.379 166 I HA 0.255 4.425 4.170 0.000 0.000 0.290 166 I C 0.010 176.117 176.117 -0.017 0.000 1.063 166 I CA -0.661 60.595 61.300 -0.074 0.000 1.351 166 I CB 0.996 38.915 38.000 -0.135 0.000 1.410 166 I HN 0.153 nan 8.210 nan 0.000 0.505 167 V N 5.088 125.006 119.914 0.005 0.000 2.864 167 V HA 0.543 4.663 4.120 0.000 0.000 0.314 167 V C -0.142 175.977 176.094 0.041 0.000 1.073 167 V CA -0.875 61.440 62.300 0.025 0.000 0.956 167 V CB 1.894 33.733 31.823 0.026 0.000 1.023 167 V HN 0.410 nan 8.190 nan 0.000 0.435 168 V N 2.576 122.509 119.914 0.031 0.000 2.881 168 V HA 0.326 4.446 4.120 0.000 0.000 0.303 168 V C 1.100 177.223 176.094 0.047 0.000 1.070 168 V CA 0.654 62.971 62.300 0.029 0.000 1.074 168 V CB 1.710 33.527 31.823 -0.010 0.000 1.012 168 V HN 1.345 nan 8.190 nan 0.000 0.482 169 S N 3.895 119.632 115.700 0.061 0.000 2.593 169 S HA 0.306 4.777 4.470 0.000 0.000 0.300 169 S C 1.207 175.850 174.600 0.071 0.000 1.267 169 S CA 1.042 59.295 58.200 0.088 0.000 1.065 169 S CB -0.205 63.054 63.200 0.099 0.000 0.807 169 S HN 2.240 nan 8.310 nan 0.000 0.499 170 G N 3.213 112.069 108.800 0.093 0.000 2.213 170 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 170 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 170 G C 0.200 175.128 174.900 0.048 0.000 0.992 170 G CA 0.127 45.268 45.100 0.069 0.000 0.632 170 G HN 0.919 nan 8.290 nan 0.000 0.511 171 T N 3.788 118.370 114.554 0.046 0.000 2.834 171 T HA 0.468 4.819 4.350 0.000 0.000 0.298 171 T C -2.030 172.664 174.700 -0.009 0.000 0.966 171 T CA -0.230 61.880 62.100 0.015 0.000 1.141 171 T CB 1.511 70.387 68.868 0.013 0.000 0.905 171 T HN 0.147 nan 8.240 nan 0.000 0.535 172 P HA 0.231 nan 4.420 nan 0.000 0.271 172 P C -0.647 176.575 177.300 -0.131 0.000 1.216 172 P CA -0.401 62.657 63.100 -0.069 0.000 0.776 172 P CB 0.417 32.090 31.700 -0.045 0.000 0.881 173 I N 3.199 123.627 120.570 -0.238 0.000 2.382 173 I HA 0.284 4.454 4.170 0.000 0.000 0.286 173 I C 0.665 176.664 176.117 -0.196 0.000 1.002 173 I CA -0.719 60.395 61.300 -0.310 0.000 1.135 173 I CB 1.019 38.548 38.000 -0.785 0.000 1.288 173 I HN 0.218 nan 8.210 nan 0.000 0.448 174 R N 4.737 125.181 120.500 -0.093 0.000 2.347 174 R HA 0.186 4.527 4.340 0.000 0.000 0.304 174 R C 0.379 176.611 176.300 -0.113 0.000 1.072 174 R CA -0.552 55.501 56.100 -0.079 0.000 0.980 174 R CB 0.734 31.008 30.300 -0.044 0.000 0.986 174 R HN 0.570 nan 8.270 nan 0.000 0.448 175 R N 4.855 125.269 120.500 -0.143 0.000 2.502 175 R HA 0.020 4.361 4.340 0.000 0.000 0.292 175 R C -1.911 174.232 176.300 -0.261 0.000 0.998 175 R CA -0.717 55.256 56.100 -0.212 0.000 1.056 175 R CB 0.322 30.534 30.300 -0.148 0.000 0.939 175 R HN 0.327 nan 8.270 nan 0.000 0.411 182 P HA -0.023 nan 4.420 nan 0.000 0.226 182 P C -0.274 176.963 177.300 -0.104 0.000 1.153 182 P CA 0.848 63.874 63.100 -0.122 0.000 0.777 182 P CB 0.374 32.011 31.700 -0.105 0.000 0.794 183 D N -0.047 120.276 120.400 -0.128 0.000 2.473 183 D HA 0.096 4.737 4.640 0.000 0.000 0.253 183 D C 0.566 176.798 176.300 -0.114 0.000 1.233 183 D CA -0.502 53.440 54.000 -0.096 0.000 0.908 183 D CB 0.603 41.355 40.800 -0.080 0.000 1.170 183 D HN -0.286 nan 8.370 nan 0.000 0.558 184 N N 0.979 119.631 118.700 -0.080 0.000 2.519 184 N HA -0.127 4.613 4.740 0.000 0.000 0.186 184 N C 1.357 176.839 175.510 -0.047 0.000 1.062 184 N CA 0.687 53.698 53.050 -0.064 0.000 0.910 184 N CB 0.254 38.735 38.487 -0.010 0.000 0.958 184 N HN 0.431 nan 8.380 nan 0.000 0.445 185 S N -1.263 114.411 115.700 -0.044 0.000 2.575 185 S HA 0.229 4.699 4.470 0.000 0.000 0.215 185 S C 0.495 175.072 174.600 -0.038 0.000 0.966 185 S CA -0.068 58.114 58.200 -0.029 0.000 0.911 185 S CB 0.535 63.723 63.200 -0.019 0.000 0.780 185 S HN -0.042 nan 8.310 nan 0.000 0.514 186 K N 1.420 121.781 120.400 -0.066 0.000 2.395 186 K HA 0.673 4.993 4.320 0.000 0.000 0.247 186 K C -3.106 173.431 176.600 -0.105 0.000 0.973 186 K CA -2.267 53.979 56.287 -0.069 0.000 0.828 186 K CB 0.937 33.397 32.500 -0.067 0.000 1.272 186 K HN -0.079 nan 8.250 nan 0.000 0.439 187 P HA 0.125 nan 4.420 nan 0.000 0.271 187 P C -2.447 174.752 177.300 -0.168 0.000 1.233 187 P CA -0.894 62.154 63.100 -0.086 0.000 0.789 187 P CB -0.080 31.603 31.700 -0.028 0.000 0.951 188 P HA 0.098 nan 4.420 nan 0.000 0.272 188 P C -0.869 176.362 177.300 -0.115 0.000 1.230 188 P CA -0.074 62.837 63.100 -0.314 0.000 0.788 188 P CB 0.306 31.873 31.700 -0.220 0.000 0.949 189 V N -1.196 118.657 119.914 -0.101 0.000 3.046 189 V HA 0.604 4.724 4.120 0.000 0.000 0.316 189 V C -1.292 174.847 176.094 0.076 0.000 1.104 189 V CA -1.052 61.243 62.300 -0.009 0.000 1.006 189 V CB 1.833 33.629 31.823 -0.046 0.000 1.058 189 V HN 0.443 nan 8.190 nan 0.000 0.440 190 Y N 1.456 121.743 120.300 -0.021 0.000 2.335 190 Y HA 0.890 5.440 4.550 0.000 0.000 0.338 190 Y C 0.121 176.009 175.900 -0.018 0.000 0.977 190 Y CA 0.260 58.357 58.100 -0.005 0.000 1.114 190 Y CB 1.292 39.757 38.460 0.008 0.000 1.182 190 Y HN 1.343 nan 8.280 nan 0.000 0.463 191 G N 2.576 111.007 108.800 -0.614 0.000 2.428 191 G HA2 0.511 4.471 3.960 0.000 0.000 0.304 191 G HA3 0.511 4.471 3.960 0.000 0.000 0.304 191 G C -1.762 172.878 174.900 -0.433 0.000 1.303 191 G CA -0.527 44.239 45.100 -0.556 0.000 0.825 191 G HN 0.909 nan 8.290 nan 0.000 0.484 192 A N -0.691 121.949 122.820 -0.300 0.000 2.440 192 A HA 0.492 4.812 4.320 0.000 0.000 0.251 192 A C 1.098 178.569 177.584 -0.189 0.000 1.089 192 A CA 0.487 52.388 52.037 -0.227 0.000 0.779 192 A CB -0.301 18.597 19.000 -0.170 0.000 1.022 192 A HN 2.267 nan 8.150 nan 0.000 0.492 193 C N 3.244 122.428 119.300 -0.193 0.000 2.611 193 C HA 0.242 4.702 4.460 0.000 0.000 0.416 193 C C 1.393 176.293 174.990 -0.150 0.000 1.366 193 C CA -0.134 58.779 59.018 -0.176 0.000 1.761 193 C CB -0.614 26.991 27.740 -0.225 0.000 2.619 193 C HN 0.941 nan 8.230 nan 0.000 0.606 194 R N 2.679 123.090 120.500 -0.150 0.000 2.307 194 R HA 0.254 4.594 4.340 0.000 0.000 0.200 194 R C -0.037 176.149 176.300 -0.190 0.000 0.893 194 R CA 0.294 56.312 56.100 -0.136 0.000 1.042 194 R CB 0.084 30.310 30.300 -0.123 0.000 1.059 194 R HN 0.694 nan 8.270 nan 0.000 0.530 195 L N 2.514 123.555 121.223 -0.303 0.000 2.709 195 L HA 0.325 4.665 4.340 0.000 0.000 0.236 195 L C -0.887 175.800 176.870 -0.305 0.000 1.266 195 L CA -0.679 53.776 54.840 -0.641 0.000 0.987 195 L CB 0.835 42.333 42.059 -0.935 0.000 1.306 195 L HN -0.025 nan 8.230 nan 0.000 0.467 196 L N 1.211 122.427 121.223 -0.012 0.000 2.331 196 L HA 0.497 4.837 4.340 0.000 0.000 0.278 196 L C -0.313 176.802 176.870 0.409 0.000 1.106 196 L CA 0.808 55.750 54.840 0.170 0.000 0.824 196 L CB 0.960 43.096 42.059 0.129 0.000 1.142 196 L HN 0.288 nan 8.230 nan 0.000 0.443 200 L N 3.377 124.556 121.223 -0.073 0.000 2.500 200 L HA 0.220 4.560 4.340 0.000 0.000 0.272 200 L C -0.348 176.508 176.870 -0.023 0.000 1.149 200 L CA 1.235 56.041 54.840 -0.056 0.000 0.897 200 L CB 0.014 42.069 42.059 -0.008 0.000 1.178 200 L HN 0.496 nan 8.230 nan 0.000 0.473 204 F N -0.400 119.521 119.950 -0.049 0.000 2.522 204 F HA 0.927 5.455 4.527 0.000 0.000 0.324 204 F C -1.069 174.697 175.800 -0.057 0.000 1.077 204 F CA -1.501 56.506 58.000 0.012 0.000 0.944 204 F CB 0.969 40.043 39.000 0.123 0.000 1.175 204 F HN 0.384 nan 8.300 nan 0.000 0.468 205 F N 1.864 122.002 119.950 0.314 0.000 2.399 205 F HA 0.574 5.101 4.527 0.000 0.000 0.334 205 F C 0.059 176.041 175.800 0.304 0.000 1.097 205 F CA -0.999 57.110 58.000 0.182 0.000 1.076 205 F CB 1.782 40.860 39.000 0.131 0.000 1.162 205 F HN 0.309 nan 8.300 nan 0.000 0.495 206 V N 3.028 123.174 119.914 0.387 0.000 2.649 206 V HA 0.376 4.496 4.120 0.000 0.000 0.292 206 V C 0.710 176.999 176.094 0.326 0.000 1.055 206 V CA 0.053 62.577 62.300 0.373 0.000 1.023 206 V CB 0.999 32.963 31.823 0.236 0.000 0.992 206 V HN 0.966 nan 8.190 nan 0.000 0.480 207 G N 5.360 114.423 108.800 0.437 0.000 3.372 207 G HA2 0.313 4.274 3.960 0.000 0.000 0.178 207 G HA3 0.313 4.274 3.960 0.000 0.000 0.178 207 G C -2.502 172.596 174.900 0.330 0.000 1.817 207 G CA -0.564 44.841 45.100 0.509 0.000 0.996 207 G HN 0.597 nan 8.290 nan 0.000 0.559 208 P HA 0.265 nan 4.420 nan 0.000 0.269 208 P C 0.306 177.788 177.300 0.303 0.000 1.209 208 P CA 0.113 63.314 63.100 0.169 0.000 0.776 208 P CB 1.127 32.840 31.700 0.023 0.000 0.876 209 G N 1.886 110.790 108.800 0.173 0.000 2.543 209 G HA2 0.336 4.296 3.960 0.000 0.000 0.267 209 G HA3 0.336 4.296 3.960 0.000 0.000 0.267 209 G C -0.617 174.330 174.900 0.078 0.000 1.406 209 G CA -0.528 44.641 45.100 0.116 0.000 1.048 209 G HN 0.662 nan 8.290 nan 0.000 0.548 210 N N -0.885 117.813 118.700 -0.003 0.000 2.265 210 N HA 0.298 5.039 4.740 0.000 0.000 0.300 210 N C -0.782 174.741 175.510 0.021 0.000 1.148 210 N CA -0.793 52.248 53.050 -0.016 0.000 0.772 210 N CB 2.062 40.488 38.487 -0.100 0.000 1.434 210 N HN 0.413 nan 8.380 nan 0.000 0.481 211 R N 0.101 120.621 120.500 0.033 0.000 2.643 211 R HA 0.115 4.455 4.340 0.000 0.000 0.270 211 R C -0.032 176.319 176.300 0.085 0.000 1.061 211 R CA -0.462 55.678 56.100 0.067 0.000 1.107 211 R CB 0.394 30.729 30.300 0.057 0.000 0.999 211 R HN 0.552 nan 8.270 nan 0.000 0.460 212 F N 1.826 121.766 119.950 -0.017 0.000 2.569 212 F HA 0.072 4.599 4.527 0.000 0.000 0.395 212 F C 1.264 177.054 175.800 -0.016 0.000 1.028 212 F CA 1.744 59.733 58.000 -0.018 0.000 1.158 212 F CB 0.151 39.141 39.000 -0.017 0.000 1.023 212 F HN 0.836 nan 8.300 nan 0.000 0.547 213 G N 4.003 112.482 108.800 -0.535 0.000 2.194 213 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 213 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 213 G C -0.102 174.678 174.900 -0.199 0.000 0.987 213 G CA 0.049 44.888 45.100 -0.436 0.000 0.635 213 G HN 0.632 nan 8.290 nan 0.000 0.520 214 E N 1.530 121.654 120.200 -0.127 0.000 2.149 214 E HA 0.390 4.740 4.350 0.000 0.000 0.255 214 E C -2.699 173.861 176.600 -0.067 0.000 0.888 214 E CA -1.978 54.378 56.400 -0.073 0.000 0.742 214 E CB 1.917 31.597 29.700 -0.033 0.000 1.164 214 E HN 0.182 nan 8.360 nan 0.000 0.422 215 P HA 0.026 nan 4.420 nan 0.000 0.269 215 P C -0.388 176.891 177.300 -0.034 0.000 1.215 215 P CA 0.092 63.164 63.100 -0.048 0.000 0.780 215 P CB 0.673 32.349 31.700 -0.039 0.000 0.898 216 I N 4.292 124.838 120.570 -0.041 0.000 2.301 216 I HA 0.216 4.387 4.170 0.000 0.000 0.292 216 I C -1.998 174.131 176.117 0.021 0.000 1.046 216 I CA -2.297 58.972 61.300 -0.051 0.000 1.282 216 I CB 0.949 38.846 38.000 -0.171 0.000 1.409 216 I HN 0.167 nan 8.210 nan 0.000 0.484 217 P HA 0.083 nan 4.420 nan 0.000 0.269 217 P C 0.980 178.327 177.300 0.078 0.000 1.209 217 P CA -0.125 63.018 63.100 0.072 0.000 0.776 217 P CB 0.987 32.726 31.700 0.066 0.000 0.876 218 I N 1.717 122.342 120.570 0.091 0.000 2.423 218 I HA -0.285 3.885 4.170 0.000 0.000 0.254 218 I C 2.046 178.201 176.117 0.063 0.000 1.151 218 I CA 1.671 63.009 61.300 0.064 0.000 1.421 218 I CB -0.097 37.945 38.000 0.070 0.000 1.079 218 I HN 0.328 nan 8.210 nan 0.000 0.431 219 S N 0.552 116.304 115.700 0.087 0.000 2.400 219 S HA -0.204 4.267 4.470 0.000 0.000 0.232 219 S C 1.842 176.548 174.600 0.176 0.000 1.025 219 S CA 1.488 59.755 58.200 0.111 0.000 0.993 219 S CB -0.184 63.071 63.200 0.092 0.000 0.808 219 S HN 0.517 nan 8.310 nan 0.000 0.478 220 K N 0.167 120.635 120.400 0.113 0.000 2.358 220 K HA 0.354 4.674 4.320 0.000 0.000 0.197 220 K C 2.028 178.636 176.600 0.013 0.000 1.025 220 K CA 0.444 56.755 56.287 0.040 0.000 1.104 220 K CB 0.102 32.645 32.500 0.072 0.000 0.855 220 K HN 0.343 nan 8.250 nan 0.000 0.531 221 A N 2.450 125.307 122.820 0.062 0.000 1.917 221 A HA -0.242 4.078 4.320 0.000 0.000 0.219 221 A C 2.025 179.594 177.584 -0.025 0.000 1.182 221 A CA 1.851 53.915 52.037 0.046 0.000 0.633 221 A CB -0.934 18.041 19.000 -0.043 0.000 0.819 221 A HN 0.521 nan 8.150 nan 0.000 0.448 222 H N -0.560 118.444 119.070 -0.110 0.000 2.489 222 H HA -0.042 4.514 4.556 0.000 0.000 0.293 222 H C 1.246 176.607 175.328 0.055 0.000 1.066 222 H CA 1.443 57.421 56.048 -0.116 0.000 1.305 222 H CB -0.504 29.179 29.762 -0.130 0.000 1.386 222 H HN 0.657 nan 8.280 nan 0.000 0.551 223 E N 0.373 120.163 120.200 -0.684 0.000 2.427 223 E HA -0.065 4.286 4.350 0.000 0.000 0.196 223 E C 0.844 177.242 176.600 -0.337 0.000 1.028 223 E CA 0.239 56.323 56.400 -0.527 0.000 0.864 223 E CB 0.084 29.380 29.700 -0.674 0.000 0.813 223 E HN 0.739 nan 8.360 nan 0.000 0.514 224 H N -0.580 118.524 119.070 0.056 0.000 2.672 224 H HA 0.241 4.797 4.556 0.000 0.000 0.277 224 H C 0.148 175.693 175.328 0.361 0.000 1.074 224 H CA 0.050 56.231 56.048 0.222 0.000 1.173 224 H CB 0.801 30.645 29.762 0.137 0.000 1.558 224 H HN 0.048 nan 8.280 nan 0.000 0.539 225 I N 1.329 122.145 120.570 0.409 0.000 2.306 225 I HA -0.014 4.156 4.170 0.000 0.000 0.288 225 I C 0.735 177.001 176.117 0.247 0.000 1.036 225 I CA -0.438 61.062 61.300 0.334 0.000 1.221 225 I CB 0.893 38.945 38.000 0.085 0.000 1.385 225 I HN 0.008 nan 8.210 nan 0.000 0.472 226 F N 6.023 125.965 119.950 -0.013 0.000 2.094 226 F HA 0.324 4.851 4.527 0.000 0.000 0.291 226 F C 1.211 176.851 175.800 -0.265 0.000 1.109 226 F CA 1.229 58.893 58.000 -0.559 0.000 1.221 226 F CB 0.275 38.956 39.000 -0.532 0.000 1.014 226 F HN 0.405 nan 8.300 nan 0.000 0.473 233 D N 3.030 123.269 120.400 -0.268 0.000 2.508 233 D HA 0.166 4.806 4.640 0.000 0.000 0.224 233 D C -0.201 176.059 176.300 -0.067 0.000 1.171 233 D CA -0.079 53.858 54.000 -0.106 0.000 1.006 233 D CB -0.183 40.641 40.800 0.039 0.000 1.073 233 D HN 0.310 nan 8.370 nan 0.000 0.513 234 W N 2.482 123.749 121.300 -0.054 0.000 2.314 234 W HA 0.109 4.769 4.660 0.000 0.000 0.339 234 W C 0.596 177.155 176.519 0.066 0.000 1.293 234 W CA -0.240 57.109 57.345 0.007 0.000 1.288 234 W CB 0.436 29.845 29.460 -0.085 0.000 1.186 234 W HN 0.126 nan 8.180 nan 0.000 0.566 235 S N 1.663 117.695 115.700 0.554 0.000 2.536 235 S HA 0.741 5.211 4.470 0.000 0.000 0.287 235 S C -0.688 174.206 174.600 0.490 0.000 1.101 235 S CA -1.047 57.452 58.200 0.498 0.000 0.950 235 S CB 1.895 65.276 63.200 0.302 0.000 1.056 235 S HN 0.563 nan 8.310 nan 0.000 0.481 236 A N 2.765 125.822 122.820 0.396 0.000 2.511 236 A HA 0.428 4.748 4.320 0.000 0.000 0.340 236 A C 1.221 178.849 177.584 0.073 0.000 1.396 236 A CA -0.684 51.414 52.037 0.101 0.000 0.887 236 A CB 0.103 19.055 19.000 -0.080 0.000 1.145 236 A HN 0.686 nan 8.150 nan 0.000 0.497 237 R N 1.635 122.142 120.500 0.012 0.000 2.091 237 R HA -0.167 4.173 4.340 0.000 0.000 0.238 237 R C 1.093 177.371 176.300 -0.037 0.000 1.136 237 R CA 1.957 58.039 56.100 -0.028 0.000 0.959 237 R CB -0.412 29.817 30.300 -0.117 0.000 0.856 237 R HN 0.858 nan 8.270 nan 0.000 0.437 238 D N 0.329 120.677 120.400 -0.086 0.000 2.183 238 D HA -0.111 4.530 4.640 0.000 0.000 0.203 238 D C 2.027 178.369 176.300 0.070 0.000 0.969 238 D CA 0.785 54.762 54.000 -0.038 0.000 0.842 238 D CB -0.518 40.221 40.800 -0.102 0.000 0.957 238 D HN 0.253 nan 8.370 nan 0.000 0.484 239 I N 0.220 120.832 120.570 0.070 0.000 2.286 239 I HA -0.214 3.956 4.170 0.000 0.000 0.245 239 I C 2.830 179.069 176.117 0.204 0.000 1.104 239 I CA 0.831 62.220 61.300 0.148 0.000 1.397 239 I CB -0.300 37.757 38.000 0.094 0.000 1.072 239 I HN 0.016 nan 8.210 nan 0.000 0.417 240 Q N 0.900 120.794 119.800 0.157 0.000 2.061 240 Q HA -0.316 4.024 4.340 0.000 0.000 0.204 240 Q C 2.284 178.421 176.000 0.229 0.000 0.984 240 Q CA 2.000 57.895 55.803 0.152 0.000 0.846 240 Q CB -0.124 28.655 28.738 0.069 0.000 0.902 240 Q HN 0.457 nan 8.270 nan 0.000 0.421 241 Q N -0.371 119.567 119.800 0.231 0.000 2.096 241 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 241 Q C 1.770 178.079 176.000 0.514 0.000 0.982 241 Q CA 1.776 57.814 55.803 0.392 0.000 0.850 241 Q CB -0.425 28.479 28.738 0.276 0.000 0.901 241 Q HN 0.693 nan 8.270 nan 0.000 0.422 242 W N 1.340 122.752 121.300 0.186 0.000 2.436 242 W HA -0.142 4.519 4.660 0.000 0.000 0.284 242 W C 1.477 178.072 176.519 0.127 0.000 1.225 242 W CA 1.466 58.892 57.345 0.135 0.000 1.271 242 W CB 0.202 29.714 29.460 0.086 0.000 1.114 242 W HN 0.364 nan 8.180 nan 0.000 0.559 243 E N -0.196 120.027 120.200 0.039 0.000 2.307 243 E HA -0.213 4.137 4.350 0.000 0.000 0.195 243 E C 2.010 178.577 176.600 -0.055 0.000 0.975 243 E CA 0.527 56.853 56.400 -0.123 0.000 0.878 243 E CB -1.618 28.116 29.700 0.056 0.000 0.845 243 E HN 0.458 nan 8.360 nan 0.000 0.488 244 Y N 1.528 121.778 120.300 -0.083 0.000 2.403 244 Y HA 0.069 4.619 4.550 0.000 0.000 0.291 244 Y C 0.473 176.279 175.900 -0.157 0.000 1.143 244 Y CA 0.197 58.229 58.100 -0.112 0.000 1.257 244 Y CB -0.034 38.368 38.460 -0.097 0.000 0.984 244 Y HN -0.211 nan 8.280 nan 0.000 0.550 245 V N 4.318 123.790 119.914 -0.737 0.000 2.465 245 V HA 0.179 4.299 4.120 0.000 0.000 0.279 245 V C -1.250 174.619 176.094 -0.375 0.000 1.045 245 V CA -1.132 60.786 62.300 -0.637 0.000 0.938 245 V CB 1.275 32.724 31.823 -0.624 0.000 0.986 245 V HN 0.317 nan 8.190 nan 0.000 0.467 246 P HA 0.266 nan 4.420 nan 0.000 0.282 246 P C 0.732 177.902 177.300 -0.216 0.000 1.327 246 P CA 0.113 63.054 63.100 -0.266 0.000 0.949 246 P CB 0.620 32.203 31.700 -0.195 0.000 1.445 247 L N -0.855 120.242 121.223 -0.210 0.000 2.591 247 L HA 0.358 4.698 4.340 0.000 0.000 0.228 247 L C 1.103 177.884 176.870 -0.149 0.000 1.133 247 L CA 0.542 55.277 54.840 -0.175 0.000 0.880 247 L CB -0.646 41.292 42.059 -0.201 0.000 1.033 247 L HN 0.126 nan 8.230 nan 0.000 0.450 248 G N 0.100 108.821 108.800 -0.133 0.000 2.541 248 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 248 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 248 G C -2.974 171.889 174.900 -0.062 0.000 1.286 248 G CA -1.271 43.763 45.100 -0.110 0.000 0.894 248 G HN -0.113 nan 8.290 nan 0.000 0.575 249 P HA 0.472 nan 4.420 nan 0.000 0.264 249 P C -0.176 177.176 177.300 0.086 0.000 1.193 249 P CA 0.143 63.142 63.100 -0.167 0.000 0.763 249 P CB 0.519 31.878 31.700 -0.570 0.000 0.810 250 F N 2.393 122.344 119.950 0.001 0.000 1.964 250 F HA 0.255 4.782 4.527 0.000 0.000 0.217 250 F C 1.434 177.304 175.800 0.117 0.000 1.267 250 F CA 0.163 58.197 58.000 0.057 0.000 1.271 250 F CB -0.654 38.367 39.000 0.035 0.000 1.937 250 F HN -0.007 nan 8.300 nan 0.000 0.147 251 L N 0.808 122.005 121.223 -0.043 0.000 2.265 251 L HA -0.013 4.327 4.340 0.000 0.000 0.215 251 L C 2.164 179.137 176.870 0.172 0.000 1.117 251 L CA 1.261 56.061 54.840 -0.068 0.000 0.782 251 L CB -1.232 40.822 42.059 -0.007 0.000 0.914 251 L HN 0.591 nan 8.230 nan 0.000 0.441 252 G N -0.496 108.428 108.800 0.207 0.000 2.776 252 G HA2 -0.118 3.842 3.960 0.000 0.000 0.209 252 G HA3 -0.118 3.842 3.960 0.000 0.000 0.209 252 G C 1.626 176.755 174.900 0.381 0.000 1.145 252 G CA 0.314 45.578 45.100 0.274 0.000 0.791 252 G HN 0.210 nan 8.290 nan 0.000 0.530 253 K N 0.073 120.632 120.400 0.264 0.000 2.493 253 K HA 0.053 4.373 4.320 0.000 0.000 0.201 253 K C 2.367 178.954 176.600 -0.023 0.000 1.355 253 K CA 0.871 57.247 56.287 0.149 0.000 0.953 253 K CB -0.163 32.462 32.500 0.208 0.000 1.316 253 K HN 0.284 nan 8.250 nan 0.000 0.522 254 S N 1.605 117.328 115.700 0.039 0.000 2.603 254 S HA -0.068 4.402 4.470 0.000 0.000 0.229 254 S C 1.718 176.302 174.600 -0.026 0.000 0.972 254 S CA 0.165 58.355 58.200 -0.016 0.000 0.935 254 S CB -0.925 62.233 63.200 -0.069 0.000 0.769 254 S HN 0.332 nan 8.310 nan 0.000 0.536 255 F N 0.796 120.761 119.950 0.026 0.000 2.748 255 F HA 0.574 5.101 4.527 0.000 0.000 0.299 255 F C 0.839 176.646 175.800 0.011 0.000 1.154 255 F CA -0.207 57.796 58.000 0.004 0.000 1.446 255 F CB -0.610 38.386 39.000 -0.006 0.000 1.112 255 F HN 0.326 nan 8.300 nan 0.000 0.584 256 G N -0.345 108.139 108.800 -0.525 0.000 2.341 256 G HA2 0.404 4.364 3.960 0.000 0.000 0.300 256 G HA3 0.404 4.364 3.960 0.000 0.000 0.300 256 G C -1.526 173.301 174.900 -0.122 0.000 1.706 256 G CA -0.763 44.168 45.100 -0.282 0.000 0.916 256 G HN 0.072 nan 8.290 nan 0.000 0.716 257 T N 1.721 116.293 114.554 0.030 0.000 3.031 257 T HA 0.625 4.975 4.350 0.000 0.000 0.305 257 T C -0.138 174.603 174.700 0.069 0.000 0.985 257 T CA -0.421 61.712 62.100 0.054 0.000 1.008 257 T CB 1.684 70.469 68.868 -0.138 0.000 1.005 257 T HN 0.596 nan 8.240 nan 0.000 0.444 258 T N 4.472 119.119 114.554 0.155 0.000 2.875 258 T HA 0.731 5.082 4.350 0.000 0.000 0.284 258 T C 0.279 174.985 174.700 0.011 0.000 0.995 258 T CA -0.622 61.560 62.100 0.137 0.000 1.060 258 T CB 0.359 69.421 68.868 0.323 0.000 0.967 258 T HN 0.650 nan 8.240 nan 0.000 0.476 259 I N -0.690 119.895 120.570 0.025 0.000 2.785 259 I HA 0.737 4.907 4.170 0.000 0.000 0.302 259 I C 0.123 176.287 176.117 0.078 0.000 1.069 259 I CA -1.167 60.148 61.300 0.024 0.000 1.045 259 I CB 2.251 40.260 38.000 0.015 0.000 1.236 259 I HN 0.578 nan 8.210 nan 0.000 0.429 260 S N 2.590 118.357 115.700 0.112 0.000 2.592 260 S HA 0.413 4.883 4.470 0.000 0.000 0.271 260 S C -1.986 172.706 174.600 0.153 0.000 1.326 260 S CA -0.876 57.420 58.200 0.159 0.000 1.024 260 S CB 0.794 64.134 63.200 0.234 0.000 0.921 260 S HN 0.629 nan 8.310 nan 0.000 0.527 261 P HA 0.056 nan 4.420 nan 0.000 0.218 261 P C -0.390 176.839 177.300 -0.119 0.000 1.152 261 P CA 0.586 63.622 63.100 -0.106 0.000 0.826 261 P CB 0.010 31.500 31.700 -0.350 0.000 0.790 262 W N 0.483 121.888 121.300 0.174 0.000 2.388 262 W HA 0.294 4.954 4.660 0.000 0.000 0.308 262 W C -0.358 176.284 176.519 0.206 0.000 1.263 262 W CA -0.719 56.719 57.345 0.155 0.000 1.286 262 W CB 0.396 29.937 29.460 0.135 0.000 1.294 262 W HN -0.358 nan 8.180 nan 0.000 0.493 263 V N 5.815 126.004 119.914 0.458 0.000 2.353 263 V HA 0.079 4.199 4.120 0.000 0.000 0.264 263 V C 0.223 176.507 176.094 0.317 0.000 1.049 263 V CA -0.880 61.683 62.300 0.439 0.000 0.896 263 V CB 0.236 32.359 31.823 0.500 0.000 1.025 263 V HN 0.249 nan 8.190 nan 0.000 0.475 264 V N 8.992 129.000 119.914 0.158 0.000 2.470 264 V HA 0.182 4.302 4.120 0.000 0.000 0.276 264 V C -1.592 174.476 176.094 -0.044 0.000 1.040 264 V CA -1.165 61.094 62.300 -0.069 0.000 1.008 264 V CB 0.890 32.433 31.823 -0.468 0.000 0.990 264 V HN 0.738 nan 8.190 nan 0.000 0.477 268 A N 0.748 123.596 122.820 0.046 0.000 2.066 268 A HA 0.224 4.544 4.320 0.000 0.000 0.218 268 A C 1.125 178.825 177.584 0.193 0.000 1.157 268 A CA 0.655 52.742 52.037 0.083 0.000 0.670 268 A CB -0.145 18.862 19.000 0.012 0.000 0.804 268 A HN 0.174 nan 8.150 nan 0.000 0.453 272 F N 0.054 120.087 119.950 0.138 0.000 2.647 272 F HA 0.331 4.858 4.527 0.000 0.000 0.300 272 F C 0.826 176.661 175.800 0.059 0.000 1.106 272 F CA -0.538 57.529 58.000 0.111 0.000 1.313 272 F CB 0.484 39.572 39.000 0.146 0.000 1.007 272 F HN -0.182 nan 8.300 nan 0.000 0.536 273 V N 2.513 122.441 119.914 0.023 0.000 2.811 273 V HA 0.448 4.568 4.120 0.000 0.000 0.302 273 V C 0.037 175.988 176.094 -0.238 0.000 1.063 273 V CA -0.286 61.774 62.300 -0.400 0.000 1.088 273 V CB 1.309 32.841 31.823 -0.484 0.000 0.982 273 V HN 0.076 nan 8.190 nan 0.000 0.485 274 V N 3.562 123.303 119.914 -0.289 0.000 3.141 274 V HA 0.730 4.850 4.120 0.000 0.000 0.312 274 V C -2.801 173.190 176.094 -0.172 0.000 1.157 274 V CA -2.711 59.490 62.300 -0.165 0.000 1.041 274 V CB 1.554 33.311 31.823 -0.110 0.000 1.071 274 V HN 0.727 nan 8.190 nan 0.000 0.441 275 P HA 0.142 nan 4.420 nan 0.000 0.265 275 P C -0.702 176.522 177.300 -0.126 0.000 1.187 275 P CA 0.233 63.267 63.100 -0.111 0.000 0.766 275 P CB 0.149 31.796 31.700 -0.089 0.000 0.820 276 N N 3.187 121.807 118.700 -0.133 0.000 2.513 276 N HA 0.169 4.910 4.740 0.000 0.000 0.268 276 N C -2.181 173.215 175.510 -0.189 0.000 1.180 276 N CA -1.059 51.895 53.050 -0.160 0.000 0.948 276 N CB -0.665 37.705 38.487 -0.195 0.000 1.083 276 N HN 0.270 nan 8.380 nan 0.000 0.455 277 P HA -0.000 nan 4.420 nan 0.000 0.266 277 P C 0.064 177.187 177.300 -0.295 0.000 1.195 277 P CA 0.023 62.998 63.100 -0.208 0.000 0.768 277 P CB 0.603 32.181 31.700 -0.204 0.000 0.838 278 K N 3.269 123.547 120.400 -0.204 0.000 2.416 278 K HA 0.016 4.336 4.320 0.000 0.000 0.283 278 K C -0.344 176.094 176.600 -0.271 0.000 1.037 278 K CA 0.131 56.298 56.287 -0.201 0.000 0.995 278 K CB 0.195 32.631 32.500 -0.107 0.000 0.938 278 K HN 0.423 nan 8.250 nan 0.000 0.475 279 Q N 3.064 122.658 119.800 -0.344 0.000 2.307 279 Q HA 0.182 4.522 4.340 0.000 0.000 0.262 279 Q C -1.315 174.611 176.000 -0.123 0.000 0.961 279 Q CA -0.717 54.860 55.803 -0.377 0.000 0.882 279 Q CB 1.760 30.108 28.738 -0.650 0.000 1.264 279 Q HN 0.492 nan 8.270 nan 0.000 0.446 280 D N 3.441 123.856 120.400 0.025 0.000 2.686 280 D HA 0.359 5.000 4.640 0.000 0.000 0.249 280 D C -2.489 173.828 176.300 0.029 0.000 1.260 280 D CA -1.787 52.222 54.000 0.014 0.000 0.910 280 D CB 1.626 42.434 40.800 0.014 0.000 1.323 280 D HN 0.172 nan 8.370 nan 0.000 0.561 281 P HA 0.214 nan 4.420 nan 0.000 0.271 281 P C -0.446 176.850 177.300 -0.007 0.000 1.233 281 P CA -0.330 62.775 63.100 0.008 0.000 0.789 281 P CB 0.578 32.305 31.700 0.045 0.000 0.951 282 K N 1.902 122.301 120.400 -0.000 0.000 2.326 282 K HA 0.226 4.546 4.320 0.000 0.000 0.275 282 K C -2.003 174.613 176.600 0.028 0.000 1.018 282 K CA -1.134 55.138 56.287 -0.025 0.000 0.962 282 K CB -0.413 32.075 32.500 -0.021 0.000 0.953 282 K HN 0.397 nan 8.250 nan 0.000 0.475 283 P HA 0.052 nan 4.420 nan 0.000 0.273 283 P C -0.334 177.018 177.300 0.085 0.000 1.250 283 P CA -0.393 62.771 63.100 0.105 0.000 0.793 283 P CB 0.470 32.237 31.700 0.113 0.000 1.011 284 L N 2.179 123.470 121.223 0.114 0.000 2.483 284 L HA 0.038 4.379 4.340 0.000 0.000 0.275 284 L C -1.129 175.797 176.870 0.093 0.000 1.220 284 L CA -1.003 53.927 54.840 0.150 0.000 0.833 284 L CB -0.141 42.102 42.059 0.305 0.000 1.102 284 L HN 0.389 nan 8.230 nan 0.000 0.490 285 P HA -0.262 nan 4.420 nan 0.000 0.218 285 P C 1.206 178.583 177.300 0.128 0.000 1.152 285 P CA 1.585 64.751 63.100 0.110 0.000 0.857 285 P CB -0.081 31.690 31.700 0.118 0.000 0.787 286 Y N -1.443 118.903 120.300 0.076 0.000 2.483 286 Y HA -0.020 4.530 4.550 0.000 0.000 0.291 286 Y C 1.440 177.401 175.900 0.102 0.000 1.143 286 Y CA 0.871 59.018 58.100 0.079 0.000 1.289 286 Y CB -1.272 37.230 38.460 0.070 0.000 0.983 286 Y HN -0.101 nan 8.280 nan 0.000 0.556 287 L N 0.000 120.963 121.223 -0.433 0.000 2.640 287 L HA 0.212 4.552 4.340 0.000 0.000 0.230 287 L C 0.482 177.337 176.870 -0.025 0.000 1.123 287 L CA -0.485 54.175 54.840 -0.300 0.000 0.900 287 L CB 0.284 42.109 42.059 -0.390 0.000 1.146 287 L HN 0.305 nan 8.230 nan 0.000 0.484 288 C N 1.253 120.550 119.300 -0.004 0.000 2.452 288 C HA 0.514 4.974 4.460 0.000 0.000 0.379 288 C C -0.013 175.030 174.990 0.088 0.000 1.275 288 C CA -0.221 58.799 59.018 0.005 0.000 2.056 288 C CB -0.706 27.030 27.740 -0.006 0.000 2.506 288 C HN 0.643 nan 8.230 nan 0.000 0.560 289 H N 1.154 120.202 119.070 -0.035 0.000 3.086 289 H HA 0.405 4.961 4.556 0.000 0.000 0.353 289 H C -0.061 175.244 175.328 -0.040 0.000 1.134 289 H CA 0.017 56.047 56.048 -0.030 0.000 1.248 289 H CB 0.587 30.330 29.762 -0.031 0.000 1.878 289 H HN 0.401 nan 8.280 nan 0.000 0.527 290 S N 1.681 117.392 115.700 0.018 0.000 2.486 290 S HA -0.048 4.423 4.470 0.000 0.000 0.220 290 S C 0.846 175.469 174.600 0.039 0.000 1.011 290 S CA 0.043 58.221 58.200 -0.037 0.000 0.921 290 S CB -0.133 63.053 63.200 -0.024 0.000 0.785 290 S HN 0.778 nan 8.310 nan 0.000 0.517 291 Q N 3.084 122.981 119.800 0.161 0.000 2.263 291 Q HA 0.147 4.488 4.340 0.000 0.000 0.289 291 Q C -2.700 173.432 176.000 0.219 0.000 1.061 291 Q CA -1.577 54.316 55.803 0.151 0.000 0.927 291 Q CB 0.263 29.060 28.738 0.098 0.000 1.154 291 Q HN 0.156 nan 8.270 nan 0.000 0.378 292 P HA -0.025 nan 4.420 nan 0.000 0.271 292 P C -1.469 175.885 177.300 0.091 0.000 1.220 292 P CA 0.441 63.562 63.100 0.036 0.000 0.768 292 P CB 0.248 31.907 31.700 -0.067 0.000 0.848 293 Y N 1.333 121.573 120.300 -0.100 0.000 2.919 293 Y HA 0.220 4.771 4.550 0.000 0.000 0.245 293 Y C -0.599 175.190 175.900 -0.185 0.000 0.959 293 Y CA 0.032 58.052 58.100 -0.133 0.000 1.118 293 Y CB 0.452 38.959 38.460 0.079 0.000 1.224 293 Y HN 0.171 nan 8.280 nan 0.000 0.658 294 T N 1.494 115.783 114.554 -0.442 0.000 2.856 294 T HA 0.576 4.926 4.350 0.000 0.000 0.283 294 T C -1.118 173.242 174.700 -0.566 0.000 1.008 294 T CA -0.194 61.738 62.100 -0.280 0.000 0.997 294 T CB 1.003 69.760 68.868 -0.185 0.000 0.992 294 T HN 0.021 nan 8.240 nan 0.000 0.454 295 F N 1.188 121.165 119.950 0.045 0.000 2.532 295 F HA 0.368 4.895 4.527 0.000 0.000 0.321 295 F C 0.398 176.263 175.800 0.107 0.000 1.089 295 F CA -1.316 56.757 58.000 0.122 0.000 0.926 295 F CB 1.294 40.419 39.000 0.207 0.000 1.168 295 F HN 0.369 nan 8.300 nan 0.000 0.459 296 D N 3.934 124.473 120.400 0.233 0.000 2.453 296 D HA 0.301 4.942 4.640 0.000 0.000 0.223 296 D C -0.675 175.658 176.300 0.055 0.000 1.183 296 D CA 0.213 54.273 54.000 0.101 0.000 0.933 296 D CB -0.067 40.787 40.800 0.089 0.000 1.038 296 D HN 0.382 nan 8.370 nan 0.000 0.513 297 I N 3.049 123.647 120.570 0.046 0.000 2.411 297 I HA 0.202 4.373 4.170 0.000 0.000 0.284 297 I C 0.196 176.236 176.117 -0.128 0.000 1.012 297 I CA -0.932 60.329 61.300 -0.065 0.000 1.119 297 I CB 1.305 39.279 38.000 -0.044 0.000 1.261 297 I HN 0.016 nan 8.210 nan 0.000 0.448 298 N N 7.754 126.294 118.700 -0.268 0.000 2.470 298 N HA 0.422 5.162 4.740 0.000 0.000 0.268 298 N C -0.770 174.655 175.510 -0.142 0.000 1.136 298 N CA 0.002 52.910 53.050 -0.236 0.000 0.961 298 N CB 1.730 39.966 38.487 -0.418 0.000 1.067 298 N HN 0.421 nan 8.380 nan 0.000 0.468 299 L N 0.649 121.841 121.223 -0.052 0.000 2.354 299 L HA 0.509 4.849 4.340 0.000 0.000 0.269 299 L C 0.205 177.086 176.870 0.019 0.000 1.005 299 L CA -0.591 54.236 54.840 -0.022 0.000 0.819 299 L CB 2.020 44.068 42.059 -0.019 0.000 1.311 299 L HN 0.390 nan 8.230 nan 0.000 0.423 300 S N 1.051 116.766 115.700 0.024 0.000 2.536 300 S HA 0.793 5.263 4.470 0.000 0.000 0.271 300 S C -1.390 173.223 174.600 0.021 0.000 1.134 300 S CA -0.460 57.759 58.200 0.032 0.000 0.897 300 S CB 1.912 65.139 63.200 0.046 0.000 1.094 300 S HN 0.255 nan 8.310 nan 0.000 0.473 301 V N 3.812 123.739 119.914 0.021 0.000 2.531 301 V HA 0.731 4.852 4.120 0.000 0.000 0.301 301 V C -0.105 176.003 176.094 0.022 0.000 1.034 301 V CA -0.681 61.628 62.300 0.014 0.000 0.865 301 V CB 1.657 33.483 31.823 0.005 0.000 0.995 301 V HN 0.955 nan 8.190 nan 0.000 0.424 302 S N 5.074 120.791 115.700 0.029 0.000 2.607 302 S HA 0.910 5.381 4.470 0.000 0.000 0.303 302 S C -0.974 173.655 174.600 0.048 0.000 1.086 302 S CA -0.764 57.458 58.200 0.035 0.000 0.995 302 S CB 2.232 65.454 63.200 0.036 0.000 1.084 302 S HN 0.779 nan 8.310 nan 0.000 0.507 303 L N 1.084 122.337 121.223 0.049 0.000 2.408 303 L HA 0.714 5.054 4.340 0.000 0.000 0.268 303 L C -1.218 175.686 176.870 0.058 0.000 0.986 303 L CA -0.493 54.386 54.840 0.065 0.000 0.820 303 L CB 1.866 43.962 42.059 0.063 0.000 1.303 303 L HN 0.961 nan 8.230 nan 0.000 0.411 304 K N 3.629 124.069 120.400 0.066 0.000 2.578 304 K HA 0.620 4.940 4.320 0.000 0.000 0.250 304 K C -0.670 175.964 176.600 0.058 0.000 0.955 304 K CA -0.500 55.820 56.287 0.054 0.000 0.825 304 K CB 1.820 34.351 32.500 0.051 0.000 1.151 304 K HN 0.785 nan 8.250 nan 0.000 0.432 305 G N 2.230 111.060 108.800 0.049 0.000 2.488 305 G HA2 0.194 4.154 3.960 0.000 0.000 0.318 305 G HA3 0.194 4.154 3.960 0.000 0.000 0.318 305 G C -0.869 174.054 174.900 0.038 0.000 1.188 305 G CA -0.519 44.609 45.100 0.047 0.000 0.944 305 G HN 0.690 nan 8.290 nan 0.000 0.495 306 E N -0.437 119.784 120.200 0.034 0.000 2.452 306 E HA 0.394 4.744 4.350 0.000 0.000 0.261 306 E C 0.955 177.569 176.600 0.024 0.000 0.987 306 E CA 1.333 57.749 56.400 0.027 0.000 0.926 306 E CB 0.278 29.992 29.700 0.023 0.000 0.934 306 E HN 1.081 nan 8.360 nan 0.000 0.452 310 Q N 1.112 120.924 119.800 0.020 0.000 2.372 310 Q HA 0.808 5.148 4.340 0.000 0.000 0.273 310 Q C -0.795 175.220 176.000 0.024 0.000 1.078 310 Q CA -0.048 55.767 55.803 0.020 0.000 0.806 310 Q CB 2.121 30.868 28.738 0.015 0.000 1.332 310 Q HN 0.562 nan 8.270 nan 0.000 0.435 311 A N 1.133 123.969 122.820 0.026 0.000 2.388 311 A HA 0.705 5.025 4.320 0.000 0.000 0.257 311 A C -0.382 177.217 177.584 0.025 0.000 1.095 311 A CA 0.011 52.066 52.037 0.030 0.000 0.791 311 A CB 0.382 19.403 19.000 0.036 0.000 1.029 311 A HN 0.653 nan 8.150 nan 0.000 0.489 312 A N 1.944 124.779 122.820 0.025 0.000 2.317 312 A HA 0.638 4.958 4.320 0.000 0.000 0.327 312 A C 0.283 177.880 177.584 0.020 0.000 1.178 312 A CA -0.429 51.620 52.037 0.019 0.000 0.817 312 A CB 0.350 19.360 19.000 0.017 0.000 1.189 312 A HN 0.790 nan 8.150 nan 0.000 0.489 313 T N 3.164 117.727 114.554 0.016 0.000 2.738 313 T HA 0.271 4.621 4.350 0.000 0.000 0.293 313 T C 1.340 176.047 174.700 0.012 0.000 0.913 313 T CA 0.319 62.428 62.100 0.016 0.000 1.103 313 T CB -0.378 68.498 68.868 0.013 0.000 0.880 313 T HN 0.590 nan 8.240 nan 0.000 0.526 314 I N -0.224 120.356 120.570 0.016 0.000 3.860 314 I HA 0.443 4.614 4.170 0.000 0.000 0.319 314 I C 0.607 176.733 176.117 0.015 0.000 1.279 314 I CA -0.358 60.950 61.300 0.013 0.000 1.220 314 I CB 0.344 38.354 38.000 0.018 0.000 1.027 314 I HN 0.486 nan 8.210 nan 0.000 0.428 315 C N 1.567 120.879 119.300 0.020 0.000 3.006 315 C HA 0.561 5.021 4.460 0.000 0.000 0.359 315 C C -1.075 173.933 174.990 0.030 0.000 1.103 315 C CA -0.461 58.574 59.018 0.028 0.000 1.286 315 C CB 1.784 29.554 27.740 0.050 0.000 1.694 315 C HN 0.488 nan 8.230 nan 0.000 0.511 316 R N 3.917 124.435 120.500 0.030 0.000 2.473 316 R HA 0.672 5.013 4.340 0.000 0.000 0.303 316 R C -0.626 175.714 176.300 0.066 0.000 1.002 316 R CA -0.068 56.056 56.100 0.038 0.000 0.884 316 R CB 2.071 32.386 30.300 0.025 0.000 1.173 316 R HN 0.780 nan 8.270 nan 0.000 0.464 317 S N 1.401 117.153 115.700 0.086 0.000 2.851 317 S HA 0.550 5.020 4.470 0.000 0.000 0.313 317 S C -1.519 173.149 174.600 0.114 0.000 1.163 317 S CA -0.734 57.560 58.200 0.157 0.000 0.850 317 S CB 1.720 65.031 63.200 0.185 0.000 1.245 317 S HN 0.598 nan 8.310 nan 0.000 0.558 318 N N 0.161 118.933 118.700 0.121 0.000 2.367 318 N HA 0.296 5.037 4.740 0.000 0.000 0.278 318 N C -0.667 174.817 175.510 -0.043 0.000 1.117 318 N CA -0.398 52.615 53.050 -0.062 0.000 0.867 318 N CB 1.332 39.660 38.487 -0.265 0.000 1.649 318 N HN 0.530 nan 8.380 nan 0.000 0.479 319 F N 3.533 123.411 119.950 -0.120 0.000 2.451 319 F HA 0.023 4.551 4.527 0.000 0.000 0.299 319 F C 2.153 177.928 175.800 -0.043 0.000 1.101 319 F CA 1.245 59.220 58.000 -0.042 0.000 1.436 319 F CB 0.197 39.185 39.000 -0.020 0.000 1.074 319 F HN 0.622 nan 8.300 nan 0.000 0.553 320 K N -0.702 119.569 120.400 -0.215 0.000 2.442 320 K HA -0.124 4.196 4.320 0.000 0.000 0.198 320 K C 0.173 176.621 176.600 -0.252 0.000 1.042 320 K CA 0.929 57.056 56.287 -0.268 0.000 0.958 320 K CB -0.719 31.643 32.500 -0.230 0.000 0.766 320 K HN 0.361 nan 8.250 nan 0.000 0.474 324 W N 2.966 124.292 121.300 0.043 0.000 2.469 324 W HA 0.536 5.196 4.660 0.000 0.000 0.320 324 W C 0.593 177.086 176.519 -0.044 0.000 1.086 324 W CA -0.126 57.172 57.345 -0.078 0.000 1.211 324 W CB 1.258 30.643 29.460 -0.126 0.000 1.298 324 W HN 0.093 nan 8.180 nan 0.000 0.525 328 Q N 0.872 120.661 119.800 -0.019 0.000 2.167 328 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 328 Q C 1.834 177.806 176.000 -0.048 0.000 0.970 328 Q CA 1.790 57.617 55.803 0.040 0.000 0.855 328 Q CB 0.071 28.935 28.738 0.210 0.000 0.911 328 Q HN 0.498 nan 8.270 nan 0.000 0.438 329 Q N 0.389 120.106 119.800 -0.138 0.000 2.046 329 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 329 Q C 2.166 178.164 176.000 -0.003 0.000 0.975 329 Q CA 1.059 56.610 55.803 -0.421 0.000 0.836 329 Q CB -0.127 28.114 28.738 -0.829 0.000 0.896 329 Q HN 0.312 nan 8.270 nan 0.000 0.428 330 L N 0.312 121.635 121.223 0.166 0.000 2.046 330 L HA -0.187 4.153 4.340 0.000 0.000 0.208 330 L C 2.186 179.170 176.870 0.191 0.000 1.077 330 L CA 1.545 56.549 54.840 0.273 0.000 0.747 330 L CB -0.397 41.816 42.059 0.258 0.000 0.896 330 L HN 0.172 nan 8.230 nan 0.000 0.432 331 T N -1.830 112.802 114.554 0.131 0.000 2.674 331 T HA -0.274 4.076 4.350 0.000 0.000 0.265 331 T C 1.773 176.617 174.700 0.240 0.000 1.039 331 T CA 1.738 63.926 62.100 0.147 0.000 1.150 331 T CB -0.471 68.467 68.868 0.117 0.000 0.864 331 T HN 0.542 nan 8.240 nan 0.000 0.427 332 H N 0.257 119.414 119.070 0.145 0.000 2.352 332 H HA -0.087 4.469 4.556 0.000 0.000 0.299 332 H C 2.086 177.550 175.328 0.225 0.000 1.097 332 H CA 2.030 58.198 56.048 0.199 0.000 1.311 332 H CB -0.472 29.315 29.762 0.042 0.000 1.377 332 H HN 0.608 nan 8.280 nan 0.000 0.504 333 H N -1.155 118.009 119.070 0.156 0.000 2.489 333 H HA -0.060 4.496 4.556 0.000 0.000 0.293 333 H C 1.497 176.835 175.328 0.018 0.000 1.066 333 H CA 1.060 57.175 56.048 0.111 0.000 1.305 333 H CB 0.328 30.250 29.762 0.267 0.000 1.386 333 H HN 0.493 nan 8.280 nan 0.000 0.551 334 S N -1.042 114.750 115.700 0.155 0.000 2.559 334 S HA 0.025 4.495 4.470 0.000 0.000 0.226 334 S C 1.715 176.313 174.600 -0.004 0.000 1.000 334 S CA 0.172 58.398 58.200 0.043 0.000 0.948 334 S CB 0.319 63.514 63.200 -0.009 0.000 0.870 334 S HN 0.203 nan 8.310 nan 0.000 0.497 335 V N 4.007 123.921 119.914 -0.001 0.000 2.469 335 V HA -0.206 3.914 4.120 0.000 0.000 0.251 335 V C 1.946 177.969 176.094 -0.118 0.000 1.064 335 V CA 2.388 64.654 62.300 -0.056 0.000 1.066 335 V CB -0.804 30.968 31.823 -0.084 0.000 0.667 335 V HN 0.844 nan 8.190 nan 0.000 0.461 336 N N -0.264 118.367 118.700 -0.115 0.000 2.336 336 N HA 0.203 4.943 4.740 0.000 0.000 0.189 336 N C 1.259 176.686 175.510 -0.138 0.000 1.113 336 N CA 1.068 54.045 53.050 -0.122 0.000 0.858 336 N CB 0.518 38.941 38.487 -0.106 0.000 0.970 336 N HN 0.615 nan 8.380 nan 0.000 0.471 337 G N -0.402 108.318 108.800 -0.134 0.000 2.194 337 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 337 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 337 G C 0.158 174.943 174.900 -0.190 0.000 0.987 337 G CA -0.075 44.906 45.100 -0.199 0.000 0.635 337 G HN 0.649 nan 8.290 nan 0.000 0.520 338 C N 3.079 122.327 119.300 -0.087 0.000 2.538 338 C HA 0.439 4.899 4.460 0.000 0.000 0.408 338 C C 0.986 175.972 174.990 -0.006 0.000 1.421 338 C CA -0.040 58.977 59.018 -0.003 0.000 1.642 338 C CB -0.752 27.039 27.740 0.086 0.000 2.553 338 C HN 0.653 nan 8.230 nan 0.000 0.604 339 N N 7.267 126.001 118.700 0.056 0.000 2.469 339 N HA 0.244 4.984 4.740 0.000 0.000 0.239 339 N C -0.802 174.703 175.510 -0.009 0.000 1.053 339 N CA -0.171 52.906 53.050 0.046 0.000 0.937 339 N CB 0.363 38.939 38.487 0.147 0.000 1.163 339 N HN 0.718 nan 8.380 nan 0.000 0.509 340 L N 1.890 123.076 121.223 -0.061 0.000 2.397 340 L HA 0.326 4.666 4.340 0.000 0.000 0.271 340 L C 1.031 177.896 176.870 -0.009 0.000 1.148 340 L CA -0.280 54.512 54.840 -0.081 0.000 0.825 340 L CB 0.486 42.486 42.059 -0.099 0.000 1.117 340 L HN 0.365 nan 8.230 nan 0.000 0.456 341 R N 2.403 122.908 120.500 0.010 0.000 2.854 341 R HA 0.455 4.795 4.340 0.000 0.000 0.271 341 R C -2.567 173.770 176.300 0.062 0.000 0.996 341 R CA -2.122 54.000 56.100 0.037 0.000 0.961 341 R CB 1.427 31.741 30.300 0.023 0.000 1.182 341 R HN 0.286 nan 8.270 nan 0.000 0.479 342 P HA -0.035 nan 4.420 nan 0.000 0.262 342 P C 0.490 177.815 177.300 0.043 0.000 1.182 342 P CA 1.220 64.354 63.100 0.055 0.000 0.761 342 P CB 0.519 32.229 31.700 0.017 0.000 0.795 343 G N 2.066 110.912 108.800 0.076 0.000 2.217 343 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 343 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 343 G C 0.094 175.170 174.900 0.294 0.000 0.990 343 G CA -0.306 44.880 45.100 0.143 0.000 0.627 343 G HN 0.486 nan 8.290 nan 0.000 0.522 344 D N 0.089 120.591 120.400 0.169 0.000 2.449 344 D HA 0.424 5.065 4.640 0.000 0.000 0.236 344 D C 0.208 176.523 176.300 0.025 0.000 1.149 344 D CA 0.222 54.276 54.000 0.090 0.000 0.878 344 D CB 1.274 42.085 40.800 0.019 0.000 1.198 344 D HN 0.267 nan 8.370 nan 0.000 0.446 345 L N 2.958 124.134 121.223 -0.079 0.000 2.319 345 L HA 0.354 4.694 4.340 0.000 0.000 0.281 345 L C -1.530 175.230 176.870 -0.183 0.000 1.005 345 L CA -0.600 54.052 54.840 -0.314 0.000 0.828 345 L CB 1.250 43.081 42.059 -0.381 0.000 1.227 345 L HN 0.163 nan 8.230 nan 0.000 0.415 346 L N 5.385 126.346 121.223 -0.435 0.000 2.298 346 L HA 0.793 5.133 4.340 0.000 0.000 0.284 346 L C 0.163 176.950 176.870 -0.138 0.000 1.013 346 L CA -0.113 54.566 54.840 -0.270 0.000 0.824 346 L CB 1.373 43.147 42.059 -0.474 0.000 1.221 346 L HN 0.719 nan 8.230 nan 0.000 0.418 347 A N 1.603 124.510 122.820 0.144 0.000 2.282 347 A HA 0.597 4.918 4.320 0.000 0.000 0.319 347 A C 1.061 178.872 177.584 0.378 0.000 1.121 347 A CA 0.187 52.354 52.037 0.217 0.000 0.836 347 A CB 0.864 20.005 19.000 0.235 0.000 1.146 347 A HN 0.801 nan 8.150 nan 0.000 0.494 348 S N 0.842 116.763 115.700 0.369 0.000 2.428 348 S HA 0.395 4.865 4.470 0.000 0.000 0.230 348 S C 1.110 175.947 174.600 0.395 0.000 1.014 348 S CA 0.799 59.262 58.200 0.438 0.000 0.957 348 S CB -0.840 62.668 63.200 0.514 0.000 0.784 348 S HN 2.717 nan 8.310 nan 0.000 0.499 349 G N 0.255 109.240 108.800 0.308 0.000 2.662 349 G HA2 -0.037 3.923 3.960 0.000 0.000 0.686 349 G HA3 -0.037 3.923 3.960 0.000 0.000 0.686 349 G C -0.476 174.511 174.900 0.145 0.000 1.271 349 G CA -0.667 44.609 45.100 0.294 0.000 0.816 349 G HN 0.547 nan 8.290 nan 0.000 0.608 350 T N 0.712 115.229 114.554 -0.062 0.000 2.905 350 T HA 0.325 4.675 4.350 0.000 0.000 0.299 350 T C 1.047 175.658 174.700 -0.149 0.000 1.024 350 T CA 0.634 62.558 62.100 -0.293 0.000 1.151 350 T CB 0.181 68.488 68.868 -0.936 0.000 0.987 350 T HN 0.587 nan 8.240 nan 0.000 0.535 351 I N 3.094 123.676 120.570 0.019 0.000 2.315 351 I HA 0.293 4.464 4.170 0.000 0.000 0.291 351 I C 0.350 176.567 176.117 0.166 0.000 1.006 351 I CA -0.154 61.230 61.300 0.140 0.000 1.265 351 I CB 0.965 39.085 38.000 0.201 0.000 1.387 351 I HN 0.526 nan 8.210 nan 0.000 0.475 352 S N 3.578 119.399 115.700 0.202 0.000 2.571 352 S HA 0.646 5.117 4.470 0.000 0.000 0.284 352 S C 0.102 174.806 174.600 0.173 0.000 1.128 352 S CA -0.725 57.618 58.200 0.239 0.000 0.970 352 S CB 2.002 65.315 63.200 0.188 0.000 1.039 352 S HN 0.783 nan 8.310 nan 0.000 0.485 353 G N 0.976 109.842 108.800 0.110 0.000 2.537 353 G HA2 0.448 4.409 3.960 0.000 0.000 0.297 353 G HA3 0.448 4.409 3.960 0.000 0.000 0.297 353 G C 1.002 175.892 174.900 -0.017 0.000 1.310 353 G CA -0.162 44.736 45.100 -0.337 0.000 1.027 353 G HN 0.731 nan 8.290 nan 0.000 0.505 354 S N -1.208 114.414 115.700 -0.130 0.000 2.436 354 S HA -0.037 4.433 4.470 0.000 0.000 0.228 354 S C 0.784 175.407 174.600 0.039 0.000 1.014 354 S CA 0.699 58.919 58.200 0.034 0.000 0.950 354 S CB -0.074 63.104 63.200 -0.037 0.000 0.784 354 S HN 0.541 nan 8.310 nan 0.000 0.504 355 D N 2.906 123.245 120.400 -0.102 0.000 2.390 355 D HA 0.221 4.861 4.640 0.000 0.000 0.249 355 D C -1.907 174.056 176.300 -0.561 0.000 1.144 355 D CA -2.089 51.779 54.000 -0.220 0.000 0.880 355 D CB 1.497 42.202 40.800 -0.157 0.000 1.182 355 D HN -0.032 nan 8.370 nan 0.000 0.451 356 P HA -0.140 nan 4.420 nan 0.000 0.219 356 P C 0.942 177.707 177.300 -0.892 0.000 1.146 356 P CA 0.980 63.186 63.100 -1.489 0.000 0.808 356 P CB 0.118 31.381 31.700 -0.729 0.000 0.779 357 E N 0.152 120.084 120.200 -0.447 0.000 2.409 357 E HA -0.114 4.236 4.350 0.000 0.000 0.198 357 E C 1.166 177.683 176.600 -0.139 0.000 1.024 357 E CA 1.210 57.476 56.400 -0.224 0.000 0.861 357 E CB -0.317 29.299 29.700 -0.139 0.000 0.788 357 E HN 0.237 nan 8.360 nan 0.000 0.521 358 S N -0.479 115.122 115.700 -0.164 0.000 2.554 358 S HA 0.199 4.670 4.470 0.000 0.000 0.226 358 S C 0.208 174.943 174.600 0.225 0.000 0.980 358 S CA -0.855 57.364 58.200 0.033 0.000 0.939 358 S CB -0.454 62.776 63.200 0.051 0.000 0.832 358 S HN 0.202 nan 8.310 nan 0.000 0.486 359 F N 1.949 121.932 119.950 0.055 0.000 2.543 359 F HA 0.313 4.840 4.527 0.000 0.000 0.375 359 F C 1.764 177.615 175.800 0.085 0.000 1.075 359 F CA -0.425 57.629 58.000 0.090 0.000 1.225 359 F CB 0.733 39.802 39.000 0.115 0.000 1.099 359 F HN 0.341 nan 8.300 nan 0.000 0.561 360 G N 1.831 110.796 108.800 0.275 0.000 3.124 360 G HA2 0.135 4.096 3.960 0.000 0.000 0.212 360 G HA3 0.135 4.096 3.960 0.000 0.000 0.212 360 G C 0.182 175.146 174.900 0.106 0.000 1.181 360 G CA 0.354 45.543 45.100 0.147 0.000 0.803 360 G HN 0.595 nan 8.290 nan 0.000 0.529 364 E N 0.346 120.557 120.200 0.019 0.000 2.051 364 E HA 0.019 4.370 4.350 0.000 0.000 0.189 364 E C 1.945 178.786 176.600 0.402 0.000 0.979 364 E CA 1.557 58.036 56.400 0.131 0.000 0.803 364 E CB -0.027 29.725 29.700 0.086 0.000 0.761 364 E HN 0.448 nan 8.360 nan 0.000 0.451 365 L N 1.086 122.480 121.223 0.285 0.000 2.127 365 L HA -0.164 4.176 4.340 0.000 0.000 0.211 365 L C 2.380 179.340 176.870 0.150 0.000 1.089 365 L CA 1.389 56.364 54.840 0.226 0.000 0.757 365 L CB -0.318 41.804 42.059 0.106 0.000 0.899 365 L HN 0.179 nan 8.230 nan 0.000 0.434 366 S N -3.021 112.713 115.700 0.058 0.000 2.540 366 S HA -0.098 4.372 4.470 0.000 0.000 0.218 366 S C 0.582 175.285 174.600 0.171 0.000 0.977 366 S CA -0.705 57.512 58.200 0.029 0.000 0.918 366 S CB -0.251 62.846 63.200 -0.171 0.000 0.806 366 S HN 0.508 nan 8.310 nan 0.000 0.496 367 W N 2.533 123.828 121.300 -0.009 0.000 6.544 367 W HA -0.280 4.380 4.660 0.000 0.000 0.423 367 W C 0.177 176.707 176.519 0.018 0.000 1.688 367 W CA 1.006 58.359 57.345 0.012 0.000 1.082 367 W CB -1.397 28.078 29.460 0.026 0.000 2.917 367 W HN 0.623 nan 8.180 nan 0.000 1.481 368 K N 0.655 120.996 120.400 -0.098 0.000 3.117 368 K HA -0.186 4.134 4.320 0.000 0.000 0.269 368 K C 0.592 177.286 176.600 0.155 0.000 1.098 368 K CA 2.382 58.672 56.287 0.004 0.000 0.785 368 K CB -1.476 30.913 32.500 -0.185 0.000 1.242 368 K HN 1.494 nan 8.250 nan 0.000 0.491 369 G N -1.208 107.688 108.800 0.159 0.000 2.160 369 G HA2 -0.354 3.606 3.960 0.000 0.000 0.251 369 G HA3 -0.354 3.606 3.960 0.000 0.000 0.251 369 G C 0.532 175.507 174.900 0.125 0.000 1.008 369 G CA 1.312 46.516 45.100 0.173 0.000 0.724 369 G HN 1.131 nan 8.290 nan 0.000 0.514 370 T N -3.402 111.233 114.554 0.135 0.000 3.022 370 T HA 0.447 4.797 4.350 0.000 0.000 0.250 370 T C 0.732 175.496 174.700 0.107 0.000 1.060 370 T CA 0.745 62.923 62.100 0.131 0.000 1.013 370 T CB 0.629 69.605 68.868 0.180 0.000 0.982 370 T HN 0.458 nan 8.240 nan 0.000 0.508 371 K N 1.105 121.568 120.400 0.105 0.000 2.378 371 K HA 0.733 5.053 4.320 0.000 0.000 0.252 371 K C -1.165 175.459 176.600 0.040 0.000 0.931 371 K CA -0.873 55.456 56.287 0.069 0.000 0.794 371 K CB 2.398 34.947 32.500 0.081 0.000 1.181 371 K HN 0.184 nan 8.250 nan 0.000 0.425 372 A N 3.826 126.661 122.820 0.025 0.000 2.328 372 A HA 0.435 4.755 4.320 0.000 0.000 0.284 372 A C -0.087 177.500 177.584 0.005 0.000 1.160 372 A CA -0.562 51.483 52.037 0.013 0.000 0.818 372 A CB -0.077 18.933 19.000 0.016 0.000 1.087 372 A HN 0.714 nan 8.150 nan 0.000 0.504 373 I N 2.024 122.591 120.570 -0.005 0.000 2.395 373 I HA 0.126 4.296 4.170 0.000 0.000 0.289 373 I C -0.077 176.040 176.117 -0.001 0.000 1.023 373 I CA -0.408 60.888 61.300 -0.006 0.000 1.350 373 I CB 1.170 39.161 38.000 -0.015 0.000 1.409 373 I HN 0.570 nan 8.210 nan 0.000 0.507 374 D N 6.071 126.470 120.400 -0.002 0.000 2.316 374 D HA 0.158 4.798 4.640 0.000 0.000 0.245 374 D C 0.487 176.789 176.300 0.004 0.000 1.171 374 D CA -0.210 53.790 54.000 0.001 0.000 0.856 374 D CB 1.513 42.311 40.800 -0.003 0.000 1.090 374 D HN 0.341 nan 8.370 nan 0.000 0.476 375 V N 1.666 121.585 119.914 0.009 0.000 3.214 375 V HA 0.568 4.688 4.120 0.000 0.000 0.330 375 V C 0.893 176.995 176.094 0.014 0.000 1.403 375 V CA 0.345 62.653 62.300 0.014 0.000 1.143 375 V CB -0.447 31.388 31.823 0.021 0.000 1.098 375 V HN 0.724 nan 8.190 nan 0.000 0.463 376 G N 0.533 109.339 108.800 0.010 0.000 2.796 376 G HA2 -0.182 3.778 3.960 0.000 0.000 0.571 376 G HA3 -0.182 3.778 3.960 0.000 0.000 0.571 376 G C -0.066 174.840 174.900 0.011 0.000 1.370 376 G CA -0.057 45.048 45.100 0.009 0.000 0.856 376 G HN 1.093 nan 8.290 nan 0.000 0.538 377 Q N -1.552 118.254 119.800 0.009 0.000 2.434 377 Q HA -0.136 4.204 4.340 0.000 0.000 0.299 377 Q C 1.595 177.601 176.000 0.010 0.000 1.286 377 Q CA 1.929 57.738 55.803 0.010 0.000 0.872 377 Q CB -1.797 26.948 28.738 0.012 0.000 1.193 377 Q HN 2.824 nan 8.270 nan 0.000 0.466 378 G N -0.364 108.441 108.800 0.008 0.000 2.225 378 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 378 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 378 G C -0.066 174.840 174.900 0.011 0.000 1.024 378 G CA 0.887 45.992 45.100 0.008 0.000 0.784 378 G HN 0.453 nan 8.290 nan 0.000 0.507 379 Q N -0.390 119.418 119.800 0.013 0.000 2.348 379 Q HA 0.699 5.039 4.340 0.000 0.000 0.271 379 Q C 0.246 176.255 176.000 0.016 0.000 1.067 379 Q CA -0.110 55.702 55.803 0.016 0.000 0.839 379 Q CB 2.151 30.901 28.738 0.019 0.000 1.354 379 Q HN 0.516 nan 8.270 nan 0.000 0.447 380 T N -1.083 113.482 114.554 0.018 0.000 2.887 380 T HA 0.787 5.137 4.350 0.000 0.000 0.292 380 T C -0.575 174.138 174.700 0.022 0.000 1.087 380 T CA -1.011 61.099 62.100 0.017 0.000 1.009 380 T CB 1.970 70.847 68.868 0.016 0.000 1.203 380 T HN 0.353 nan 8.240 nan 0.000 0.518 381 R N -0.155 120.354 120.500 0.015 0.000 2.680 381 R HA 0.615 4.955 4.340 0.000 0.000 0.269 381 R C 0.361 176.650 176.300 -0.018 0.000 1.026 381 R CA -0.326 55.782 56.100 0.015 0.000 0.889 381 R CB 1.605 31.914 30.300 0.014 0.000 1.241 381 R HN 1.059 nan 8.270 nan 0.000 0.463 382 T N -2.337 112.204 114.554 -0.021 0.000 3.238 382 T HA 0.403 4.753 4.350 0.000 0.000 0.242 382 T C 0.535 174.995 174.700 -0.401 0.000 0.980 382 T CA 0.329 62.347 62.100 -0.137 0.000 1.235 382 T CB 0.108 69.007 68.868 0.050 0.000 1.069 382 T HN 0.263 nan 8.240 nan 0.000 0.407 383 F N 0.678 120.661 119.950 0.054 0.000 2.639 383 F HA 0.661 5.188 4.527 0.000 0.000 0.339 383 F C -0.262 175.581 175.800 0.072 0.000 1.071 383 F CA -1.638 56.401 58.000 0.065 0.000 0.994 383 F CB 1.172 40.204 39.000 0.052 0.000 1.341 383 F HN 0.002 nan 8.300 nan 0.000 0.498 384 L N 2.570 123.974 121.223 0.301 0.000 2.490 384 L HA 0.151 4.492 4.340 0.000 0.000 0.274 384 L C -0.411 176.552 176.870 0.155 0.000 1.201 384 L CA 0.102 55.069 54.840 0.212 0.000 0.869 384 L CB 0.040 42.253 42.059 0.258 0.000 1.123 384 L HN 0.311 nan 8.230 nan 0.000 0.484 385 L N 1.883 123.173 121.223 0.112 0.000 2.352 385 L HA 0.382 4.722 4.340 0.000 0.000 0.269 385 L C -0.224 176.679 176.870 0.054 0.000 1.034 385 L CA -1.134 53.750 54.840 0.073 0.000 0.806 385 L CB 1.272 43.367 42.059 0.060 0.000 1.244 385 L HN 0.495 nan 8.230 nan 0.000 0.447 386 D N 1.129 121.545 120.400 0.027 0.000 2.455 386 D HA 0.272 4.912 4.640 0.000 0.000 0.241 386 D C 1.000 177.311 176.300 0.019 0.000 1.138 386 D CA 1.362 55.368 54.000 0.010 0.000 0.877 386 D CB 1.256 42.052 40.800 -0.006 0.000 1.187 386 D HN 0.817 nan 8.370 nan 0.000 0.451 387 G N 2.270 111.079 108.800 0.016 0.000 2.234 387 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 387 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 387 G C 0.081 175.007 174.900 0.043 0.000 0.997 387 G CA -0.218 44.896 45.100 0.023 0.000 0.623 387 G HN 0.522 nan 8.290 nan 0.000 0.514 388 D N 1.273 121.709 120.400 0.061 0.000 2.424 388 D HA 0.467 5.107 4.640 0.000 0.000 0.244 388 D C 0.375 176.746 176.300 0.117 0.000 1.134 388 D CA 0.430 54.484 54.000 0.091 0.000 0.881 388 D CB 1.182 42.052 40.800 0.117 0.000 1.191 388 D HN 0.563 nan 8.370 nan 0.000 0.445 389 E N 1.327 121.601 120.200 0.124 0.000 2.187 389 E HA 0.448 4.798 4.350 0.000 0.000 0.268 389 E C -1.471 175.237 176.600 0.180 0.000 0.896 389 E CA -0.791 55.702 56.400 0.156 0.000 0.766 389 E CB 1.247 31.014 29.700 0.112 0.000 1.142 389 E HN 0.071 nan 8.360 nan 0.000 0.408 390 V N 6.171 126.242 119.914 0.262 0.000 2.459 390 V HA 0.465 4.585 4.120 0.000 0.000 0.295 390 V C -0.173 176.005 176.094 0.141 0.000 1.029 390 V CA -0.596 61.813 62.300 0.182 0.000 0.874 390 V CB 1.461 33.378 31.823 0.157 0.000 0.985 390 V HN 0.644 nan 8.190 nan 0.000 0.438 391 I N 5.761 126.380 120.570 0.081 0.000 2.468 391 I HA 0.495 4.665 4.170 0.000 0.000 0.285 391 I C -0.724 175.414 176.117 0.035 0.000 1.039 391 I CA -0.311 61.031 61.300 0.069 0.000 1.074 391 I CB 1.954 39.999 38.000 0.075 0.000 1.228 391 I HN 0.411 nan 8.210 nan 0.000 0.436 392 I N 5.583 126.165 120.570 0.020 0.000 2.392 392 I HA 0.471 4.641 4.170 0.000 0.000 0.295 392 I C 0.183 176.318 176.117 0.029 0.000 0.985 392 I CA -0.252 61.049 61.300 0.001 0.000 1.221 392 I CB 2.035 40.010 38.000 -0.042 0.000 1.366 392 I HN 0.590 nan 8.210 nan 0.000 0.467 393 T N 1.544 116.115 114.554 0.030 0.000 2.906 393 T HA 0.882 5.232 4.350 0.000 0.000 0.295 393 T C -0.420 174.307 174.700 0.044 0.000 1.075 393 T CA -0.945 61.190 62.100 0.057 0.000 1.005 393 T CB 2.237 71.141 68.868 0.060 0.000 1.136 393 T HN 0.849 nan 8.240 nan 0.000 0.498 394 G N 0.778 109.633 108.800 0.092 0.000 2.720 394 G HA2 0.678 4.638 3.960 0.000 0.000 0.295 394 G HA3 0.678 4.638 3.960 0.000 0.000 0.295 394 G C -1.599 173.461 174.900 0.267 0.000 1.437 394 G CA -0.875 44.258 45.100 0.056 0.000 0.886 394 G HN 1.374 nan 8.290 nan 0.000 0.509 395 H N -1.832 117.264 119.070 0.044 0.000 3.068 395 H HA 0.482 5.038 4.556 0.000 0.000 0.342 395 H C -1.739 173.512 175.328 -0.127 0.000 1.284 395 H CA -0.707 55.345 56.048 0.008 0.000 1.181 395 H CB 1.057 30.772 29.762 -0.078 0.000 1.898 395 H HN 0.630 nan 8.280 nan 0.000 0.540 396 C N 2.240 121.332 119.300 -0.345 0.000 2.329 396 C HA 0.304 4.764 4.460 0.000 0.000 0.329 396 C C 0.296 174.909 174.990 -0.629 0.000 1.275 396 C CA -0.324 58.228 59.018 -0.777 0.000 1.726 396 C CB 0.798 27.625 27.740 -1.522 0.000 2.291 396 C HN 0.713 nan 8.230 nan 0.000 0.514 397 Q N 1.811 121.366 119.800 -0.408 0.000 2.360 397 Q HA 0.569 4.909 4.340 0.000 0.000 0.254 397 Q C 0.175 176.179 176.000 0.006 0.000 0.975 397 Q CA 0.306 56.033 55.803 -0.128 0.000 0.912 397 Q CB 0.948 29.679 28.738 -0.012 0.000 1.212 397 Q HN 0.943 nan 8.270 nan 0.000 0.452 398 G N 2.111 110.784 108.800 -0.213 0.000 2.642 398 G HA2 0.304 4.264 3.960 0.000 0.000 0.291 398 G HA3 0.304 4.264 3.960 0.000 0.000 0.291 398 G C -0.892 173.841 174.900 -0.280 0.000 1.345 398 G CA -0.709 44.183 45.100 -0.348 0.000 1.043 398 G HN 0.606 nan 8.290 nan 0.000 0.528 399 D N 0.151 120.483 120.400 -0.112 0.000 2.374 399 D HA 0.408 5.048 4.640 0.000 0.000 0.240 399 D C 1.251 177.628 176.300 0.128 0.000 1.229 399 D CA 1.200 55.220 54.000 0.033 0.000 0.895 399 D CB 0.672 41.520 40.800 0.080 0.000 1.046 399 D HN 0.829 nan 8.370 nan 0.000 0.498 400 G N 2.427 111.267 108.800 0.066 0.000 2.199 400 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 400 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 400 G C 0.090 175.095 174.900 0.176 0.000 0.982 400 G CA 0.844 46.012 45.100 0.113 0.000 0.632 400 G HN 0.600 nan 8.290 nan 0.000 0.529 401 Y N -0.942 119.381 120.300 0.038 0.000 2.655 401 Y HA 0.860 5.410 4.550 0.000 0.000 0.336 401 Y C -0.445 175.487 175.900 0.052 0.000 1.154 401 Y CA -1.218 56.898 58.100 0.027 0.000 1.055 401 Y CB 0.941 39.419 38.460 0.031 0.000 1.295 401 Y HN 0.549 nan 8.280 nan 0.000 0.465 402 R N 0.668 121.179 120.500 0.019 0.000 2.626 402 R HA 0.752 5.093 4.340 0.000 0.000 0.274 402 R C -2.416 173.885 176.300 0.001 0.000 1.031 402 R CA -1.052 54.993 56.100 -0.092 0.000 0.898 402 R CB 2.098 32.353 30.300 -0.075 0.000 1.222 402 R HN 0.584 nan 8.270 nan 0.000 0.455 403 V N 2.541 122.405 119.914 -0.082 0.000 2.318 403 V HA 0.471 4.591 4.120 0.000 0.000 0.271 403 V C 0.486 176.464 176.094 -0.193 0.000 1.030 403 V CA -0.100 62.134 62.300 -0.109 0.000 0.844 403 V CB 0.975 32.753 31.823 -0.075 0.000 1.015 403 V HN 0.898 nan 8.190 nan 0.000 0.460 404 G N 2.337 110.972 108.800 -0.275 0.000 2.461 404 G HA2 0.568 4.528 3.960 0.000 0.000 0.329 404 G HA3 0.568 4.528 3.960 0.000 0.000 0.329 404 G C -0.306 174.402 174.900 -0.319 0.000 1.170 404 G CA -0.323 44.641 45.100 -0.227 0.000 0.935 404 G HN 0.514 nan 8.290 nan 0.000 0.492 405 F N 0.623 120.530 119.950 -0.071 0.000 2.678 405 F HA 0.356 4.883 4.527 0.000 0.000 0.305 405 F C 1.749 177.654 175.800 0.176 0.000 1.090 405 F CA 0.496 58.540 58.000 0.073 0.000 1.272 405 F CB 0.339 39.370 39.000 0.052 0.000 1.060 405 F HN 0.930 nan 8.300 nan 0.000 0.576 406 G N 0.757 109.681 108.800 0.206 0.000 2.562 406 G HA2 -0.229 3.731 3.960 0.000 0.000 0.250 406 G HA3 -0.229 3.731 3.960 0.000 0.000 0.250 406 G C -0.357 174.688 174.900 0.242 0.000 1.269 406 G CA -0.612 44.667 45.100 0.298 0.000 0.919 406 G HN 0.247 nan 8.290 nan 0.000 0.574 407 Q N -1.480 118.470 119.800 0.249 0.000 2.297 407 Q HA 0.572 4.912 4.340 0.000 0.000 0.268 407 Q C -0.658 175.439 176.000 0.161 0.000 1.045 407 Q CA -0.404 55.503 55.803 0.173 0.000 0.861 407 Q CB 2.506 31.332 28.738 0.147 0.000 1.344 407 Q HN 0.964 nan 8.270 nan 0.000 0.452 408 C N 1.790 121.159 119.300 0.114 0.000 2.814 408 C HA 0.790 5.250 4.460 0.000 0.000 0.269 408 C C -0.557 174.490 174.990 0.094 0.000 1.090 408 C CA -0.157 58.916 59.018 0.092 0.000 1.492 408 C CB -0.977 26.788 27.740 0.042 0.000 1.825 408 C HN 0.790 nan 8.230 nan 0.000 0.442 409 A N 2.985 125.886 122.820 0.134 0.000 2.330 409 A HA 1.019 5.339 4.320 0.000 0.000 0.329 409 A C 0.052 177.790 177.584 0.256 0.000 1.135 409 A CA 0.036 52.175 52.037 0.169 0.000 0.817 409 A CB 1.345 20.427 19.000 0.136 0.000 1.269 409 A HN 1.678 nan 8.150 nan 0.000 0.469 410 G N 0.253 109.253 108.800 0.333 0.000 2.716 410 G HA2 0.493 4.453 3.960 0.000 0.000 0.299 410 G HA3 0.493 4.453 3.960 0.000 0.000 0.299 410 G C -1.456 173.595 174.900 0.252 0.000 1.450 410 G CA -0.623 44.689 45.100 0.353 0.000 0.968 410 G HN 0.759 nan 8.290 nan 0.000 0.566 411 K N 1.488 121.927 120.400 0.065 0.000 2.221 411 K HA 0.666 4.986 4.320 0.000 0.000 0.258 411 K C -0.345 176.200 176.600 -0.092 0.000 0.944 411 K CA -0.674 55.629 56.287 0.027 0.000 0.823 411 K CB 2.122 34.641 32.500 0.032 0.000 1.113 411 K HN 0.273 nan 8.250 nan 0.000 0.431 412 V N 5.788 125.657 119.914 -0.075 0.000 2.488 412 V HA 0.192 4.312 4.120 0.000 0.000 0.277 412 V C 0.197 176.248 176.094 -0.072 0.000 1.046 412 V CA -0.409 61.820 62.300 -0.119 0.000 0.986 412 V CB 0.638 32.430 31.823 -0.052 0.000 0.989 412 V HN 0.669 nan 8.190 nan 0.000 0.475 413 L N 7.046 128.216 121.223 -0.088 0.000 2.334 413 L HA 0.495 4.835 4.340 0.000 0.000 0.275 413 L C -2.273 174.562 176.870 -0.059 0.000 1.036 413 L CA -1.964 52.841 54.840 -0.059 0.000 0.807 413 L CB 1.906 43.931 42.059 -0.057 0.000 1.231 413 L HN 0.411 nan 8.230 nan 0.000 0.438 414 P HA 0.031 nan 4.420 nan 0.000 0.269 414 P C -0.763 176.503 177.300 -0.058 0.000 1.215 414 P CA -0.259 62.813 63.100 -0.046 0.000 0.780 414 P CB 0.539 32.219 31.700 -0.033 0.000 0.898 415 A N 2.165 124.943 122.820 -0.071 0.000 2.498 415 A HA 0.056 4.376 4.320 0.000 0.000 0.239 415 A C 1.069 178.619 177.584 -0.057 0.000 1.068 415 A CA 0.032 52.020 52.037 -0.081 0.000 0.766 415 A CB -0.462 18.474 19.000 -0.108 0.000 1.003 415 A HN 0.528 nan 8.150 nan 0.000 0.497 416 L N 1.896 123.092 121.223 -0.046 0.000 1.971 416 L HA 0.337 4.677 4.340 0.000 0.000 0.208 416 L C 1.602 178.462 176.870 -0.017 0.000 1.083 416 L CA 2.654 57.480 54.840 -0.024 0.000 0.753 416 L CB -1.045 41.007 42.059 -0.011 0.000 0.893 416 L HN 1.150 nan 8.230 nan 0.000 0.436 417 S N 0.000 115.695 115.700 -0.009 0.000 2.498 417 S HA 0.000 4.470 4.470 0.000 0.000 0.327 417 S CA 0.000 nan 58.200 nan 0.000 1.107 417 S CB 0.000 nan 63.200 nan 0.000 0.593 417 S HN 0.000 nan 8.310 nan 0.000 0.517