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 1y77_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 0.001 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 E N 0.103 120.303 120.200 -0.000 0.000 2.033 4 E HA 0.130 4.480 4.350 0.000 0.000 0.189 4 E C 0.965 177.567 176.600 0.004 0.000 0.979 4 E CA 0.992 57.393 56.400 0.002 0.000 0.802 4 E CB 0.386 30.086 29.700 0.001 0.000 0.763 4 E HN 0.314 nan 8.360 nan 0.000 0.449 5 G N 0.881 109.684 108.800 0.004 0.000 3.382 5 G HA2 0.148 4.108 3.960 0.000 0.000 0.183 5 G HA3 0.148 4.108 3.960 0.000 0.000 0.183 5 G C -2.442 172.465 174.900 0.011 0.000 1.246 5 G CA -0.598 44.507 45.100 0.008 0.000 0.828 5 G HN -0.053 nan 8.290 nan 0.000 0.728 6 P HA 0.037 nan 4.420 nan 0.000 0.253 6 P C -0.715 176.593 177.300 0.014 0.000 1.170 6 P CA 0.967 64.080 63.100 0.021 0.000 0.806 6 P CB 0.343 32.053 31.700 0.018 0.000 0.775 7 Q N 1.358 121.170 119.800 0.020 0.000 2.240 7 Q HA 0.650 4.990 4.340 0.000 0.000 0.260 7 Q C -0.232 175.779 176.000 0.019 0.000 1.018 7 Q CA -1.245 54.565 55.803 0.010 0.000 0.898 7 Q CB 1.976 30.720 28.738 0.010 0.000 1.301 7 Q HN 0.217 nan 8.270 nan 0.000 0.469 8 V N 0.291 120.207 119.914 0.002 0.000 3.074 8 V HA 0.465 4.585 4.120 0.000 0.000 0.314 8 V C -0.769 175.341 176.094 0.027 0.000 1.117 8 V CA -0.895 61.413 62.300 0.013 0.000 1.014 8 V CB 2.107 33.882 31.823 -0.081 0.000 1.057 8 V HN 0.692 nan 8.190 nan 0.000 0.438 9 K N 1.939 122.379 120.400 0.066 0.000 3.262 9 K HA 0.463 4.783 4.320 0.000 0.000 0.166 9 K C -0.821 175.844 176.600 0.109 0.000 1.091 9 K CA -0.350 55.982 56.287 0.075 0.000 0.798 9 K CB 0.885 33.435 32.500 0.084 0.000 0.953 9 K HN 0.563 nan 8.250 nan 0.000 0.588 10 I N 1.823 122.451 120.570 0.097 0.000 3.089 10 I HA -0.275 3.896 4.170 0.000 0.000 0.321 10 I C 1.254 177.447 176.117 0.128 0.000 1.222 10 I CA 0.860 62.244 61.300 0.139 0.000 1.452 10 I CB -0.082 37.962 38.000 0.072 0.000 1.321 10 I HN 0.348 nan 8.210 nan 0.000 0.539 11 R N 4.880 125.463 120.500 0.138 0.000 1.364 11 R HA 0.275 4.616 4.340 0.000 0.000 0.097 11 R C 0.189 176.549 176.300 0.099 0.000 0.962 11 R CA -0.797 55.369 56.100 0.110 0.000 1.960 11 R CB 0.127 30.464 30.300 0.063 0.000 1.053 11 R HN 0.560 nan 8.270 nan 0.000 0.714 12 E N -0.045 120.205 120.200 0.083 0.000 2.485 12 E HA 0.146 4.496 4.350 0.000 0.000 0.266 12 E C -0.890 175.756 176.600 0.077 0.000 1.137 12 E CA 0.463 56.906 56.400 0.071 0.000 1.010 12 E CB 0.358 30.092 29.700 0.058 0.000 0.986 12 E HN 0.511 nan 8.360 nan 0.000 0.460 13 A N 1.202 124.061 122.820 0.064 0.000 2.547 13 A HA 0.436 4.756 4.320 0.000 0.000 0.300 13 A C -0.521 177.092 177.584 0.048 0.000 1.061 13 A CA -0.323 51.753 52.037 0.065 0.000 0.808 13 A CB 0.921 19.960 19.000 0.066 0.000 1.304 13 A HN 0.546 nan 8.150 nan 0.000 0.393 14 S N 1.709 117.437 115.700 0.046 0.000 3.379 14 S HA 0.572 5.043 4.470 0.000 0.000 0.273 14 S C 0.888 175.507 174.600 0.033 0.000 1.027 14 S CA 0.216 58.437 58.200 0.035 0.000 1.098 14 S CB 0.857 64.077 63.200 0.032 0.000 1.317 14 S HN 0.778 nan 8.310 nan 0.000 0.715 15 K N -0.194 120.223 120.400 0.027 0.000 2.352 15 K HA 0.186 4.506 4.320 0.000 0.000 0.194 15 K C 0.008 176.625 176.600 0.028 0.000 1.038 15 K CA 0.588 56.890 56.287 0.024 0.000 1.023 15 K CB 0.053 32.564 32.500 0.017 0.000 0.840 15 K HN 0.486 nan 8.250 nan 0.000 0.519 16 D N -0.367 120.051 120.400 0.032 0.000 2.479 16 D HA 0.113 4.753 4.640 0.000 0.000 0.221 16 D C -0.142 176.184 176.300 0.043 0.000 1.104 16 D CA 0.128 54.148 54.000 0.034 0.000 0.849 16 D CB 0.567 41.383 40.800 0.027 0.000 1.072 16 D HN 0.094 nan 8.370 nan 0.000 0.502 17 N N -0.148 118.581 118.700 0.050 0.000 2.509 17 N HA 0.434 5.174 4.740 0.000 0.000 0.280 17 N C -0.913 174.648 175.510 0.086 0.000 1.306 17 N CA -0.465 52.622 53.050 0.062 0.000 0.782 17 N CB 3.377 41.894 38.487 0.049 0.000 1.493 17 N HN -0.342 nan 8.380 nan 0.000 0.498 18 V N 0.848 120.835 119.914 0.122 0.000 3.076 18 V HA 0.024 4.144 4.120 0.000 0.000 0.374 18 V C -0.530 175.722 176.094 0.263 0.000 1.303 18 V CA -0.637 61.777 62.300 0.190 0.000 1.602 18 V CB 0.623 32.584 31.823 0.230 0.000 1.167 18 V HN 0.590 nan 8.190 nan 0.000 0.596 19 D N 2.832 123.310 120.400 0.131 0.000 2.571 19 D HA 0.205 4.845 4.640 0.000 0.000 0.231 19 D C -0.320 176.081 176.300 0.168 0.000 1.133 19 D CA 0.987 55.017 54.000 0.051 0.000 0.862 19 D CB 0.534 41.348 40.800 0.024 0.000 1.179 19 D HN 0.392 nan 8.370 nan 0.000 0.474 20 F N 0.882 120.831 119.950 -0.000 0.000 2.817 20 F HA 0.547 5.075 4.527 0.000 0.000 0.317 20 F C -1.708 174.065 175.800 -0.045 0.000 1.168 20 F CA -1.208 56.784 58.000 -0.014 0.000 0.911 20 F CB 0.799 39.798 39.000 -0.001 0.000 1.337 20 F HN 0.092 nan 8.300 nan 0.000 0.464 21 I N 2.627 123.393 120.570 0.327 0.000 2.439 21 I HA 0.387 4.557 4.170 0.000 0.000 0.285 21 I C -1.371 174.877 176.117 0.217 0.000 1.021 21 I CA -0.666 60.684 61.300 0.084 0.000 1.091 21 I CB 1.847 39.800 38.000 -0.078 0.000 1.242 21 I HN 0.541 nan 8.210 nan 0.000 0.439 22 L N 6.868 128.215 121.223 0.207 0.000 2.260 22 L HA 0.396 4.736 4.340 0.000 0.000 0.289 22 L C -0.001 176.969 176.870 0.167 0.000 1.057 22 L CA 0.292 55.273 54.840 0.235 0.000 0.811 22 L CB 0.887 43.113 42.059 0.279 0.000 1.184 22 L HN 0.655 nan 8.230 nan 0.000 0.429 23 S N 2.569 118.334 115.700 0.109 0.000 2.513 23 S HA 0.494 4.965 4.470 0.000 0.000 0.299 23 S C -0.223 174.426 174.600 0.082 0.000 1.087 23 S CA -0.932 57.311 58.200 0.071 0.000 1.012 23 S CB 1.489 64.699 63.200 0.017 0.000 1.044 23 S HN 0.667 nan 8.310 nan 0.000 0.485 24 N N -0.177 118.572 118.700 0.081 0.000 2.663 24 N HA -0.152 4.589 4.740 0.000 0.000 0.263 24 N C -0.543 175.021 175.510 0.089 0.000 1.109 24 N CA 0.842 53.934 53.050 0.071 0.000 0.701 24 N CB -1.651 36.859 38.487 0.038 0.000 0.879 24 N HN 1.340 nan 8.380 nan 0.000 0.550 25 V N -2.323 117.679 119.914 0.147 0.000 3.226 25 V HA 0.737 4.857 4.120 0.000 0.000 0.304 25 V C -0.304 175.874 176.094 0.139 0.000 1.336 25 V CA -1.051 61.308 62.300 0.099 0.000 1.066 25 V CB 1.912 33.752 31.823 0.030 0.000 1.087 25 V HN 0.206 nan 8.190 nan 0.000 0.451 26 D N 0.424 120.861 120.400 0.061 0.000 2.193 26 D HA 0.545 5.185 4.640 0.000 0.000 0.249 26 D C 0.760 177.090 176.300 0.050 0.000 1.034 26 D CA -0.468 53.582 54.000 0.084 0.000 0.902 26 D CB 1.908 42.734 40.800 0.043 0.000 1.182 26 D HN 0.680 nan 8.370 nan 0.000 0.436 27 L N 2.816 124.138 121.223 0.164 0.000 1.956 27 L HA -0.230 4.110 4.340 0.000 0.000 0.216 27 L C 2.046 178.905 176.870 -0.018 0.000 1.073 27 L CA 2.419 57.334 54.840 0.126 0.000 0.762 27 L CB -0.922 41.260 42.059 0.205 0.000 0.889 27 L HN 0.573 nan 8.230 nan 0.000 0.433 28 A N -0.481 122.351 122.820 0.020 0.000 1.916 28 A HA -0.450 3.870 4.320 0.000 0.000 0.224 28 A C 2.477 180.033 177.584 -0.046 0.000 1.366 28 A CA 3.391 55.424 52.037 -0.005 0.000 0.692 28 A CB -1.149 17.854 19.000 0.004 0.000 0.841 28 A HN 0.721 nan 8.150 nan 0.000 0.480 29 M N -0.682 118.881 119.600 -0.063 0.000 2.080 29 M HA -0.128 4.352 4.480 0.000 0.000 0.260 29 M C 2.227 178.453 176.300 -0.124 0.000 1.068 29 M CA 2.122 57.374 55.300 -0.081 0.000 1.109 29 M CB -0.340 32.217 32.600 -0.072 0.000 1.342 29 M HN 0.494 nan 8.290 nan 0.000 0.405 30 A N 0.499 123.164 122.820 -0.258 0.000 1.842 30 A HA -0.281 4.039 4.320 0.000 0.000 0.217 30 A C 1.888 179.451 177.584 -0.035 0.000 1.206 30 A CA 2.468 54.349 52.037 -0.260 0.000 0.630 30 A CB -1.467 17.109 19.000 -0.708 0.000 0.839 30 A HN 0.694 nan 8.150 nan 0.000 0.447 31 N N -0.263 118.388 118.700 -0.082 0.000 2.018 31 N HA -0.156 4.584 4.740 0.000 0.000 0.196 31 N C 1.887 177.325 175.510 -0.119 0.000 1.043 31 N CA 2.123 55.043 53.050 -0.217 0.000 0.856 31 N CB -0.331 38.021 38.487 -0.226 0.000 1.042 31 N HN 0.382 nan 8.380 nan 0.000 0.423 32 S N 0.146 115.800 115.700 -0.077 0.000 2.390 32 S HA -0.241 4.230 4.470 0.000 0.000 0.234 32 S C 1.718 176.297 174.600 -0.035 0.000 1.063 32 S CA 1.562 59.733 58.200 -0.049 0.000 1.108 32 S CB -0.806 62.373 63.200 -0.036 0.000 0.975 32 S HN 0.428 nan 8.310 nan 0.000 0.442 33 L N 2.303 123.511 121.223 -0.025 0.000 1.955 33 L HA -0.113 4.227 4.340 0.000 0.000 0.213 33 L C 2.317 179.194 176.870 0.011 0.000 1.072 33 L CA 2.346 57.190 54.840 0.006 0.000 0.755 33 L CB -1.194 40.885 42.059 0.032 0.000 0.888 33 L HN 0.294 nan 8.230 nan 0.000 0.432 34 R N -0.313 120.191 120.500 0.007 0.000 2.196 34 R HA -0.317 4.023 4.340 0.000 0.000 0.244 34 R C 2.301 178.588 176.300 -0.022 0.000 1.121 34 R CA 2.970 59.065 56.100 -0.009 0.000 0.930 34 R CB -0.470 29.750 30.300 -0.134 0.000 0.890 34 R HN 0.517 nan 8.270 nan 0.000 0.435 35 R N -0.067 120.401 120.500 -0.052 0.000 2.094 35 R HA -0.139 4.201 4.340 0.000 0.000 0.239 35 R C 2.442 178.740 176.300 -0.003 0.000 1.137 35 R CA 1.985 58.066 56.100 -0.032 0.000 0.943 35 R CB -0.916 29.360 30.300 -0.041 0.000 0.850 35 R HN 0.169 nan 8.270 nan 0.000 0.433 36 V N 2.018 121.932 119.914 0.000 0.000 2.278 36 V HA -0.336 3.784 4.120 0.000 0.000 0.251 36 V C 2.547 178.657 176.094 0.026 0.000 1.062 36 V CA 2.221 64.529 62.300 0.013 0.000 1.038 36 V CB -0.590 31.241 31.823 0.012 0.000 0.646 36 V HN 0.340 nan 8.190 nan 0.000 0.447 37 M N -0.887 118.733 119.600 0.033 0.000 2.080 37 M HA -0.185 4.295 4.480 0.000 0.000 0.260 37 M C 2.224 178.551 176.300 0.045 0.000 1.068 37 M CA 2.119 57.447 55.300 0.046 0.000 1.109 37 M CB -0.602 32.036 32.600 0.063 0.000 1.342 37 M HN 0.289 nan 8.290 nan 0.000 0.405 38 I N -0.043 120.549 120.570 0.037 0.000 2.142 38 I HA -0.250 3.920 4.170 0.000 0.000 0.240 38 I C 2.522 178.670 176.117 0.052 0.000 1.078 38 I CA 1.633 62.956 61.300 0.039 0.000 1.343 38 I CB -0.494 37.520 38.000 0.024 0.000 1.046 38 I HN 0.279 nan 8.210 nan 0.000 0.405 39 A N -0.380 122.469 122.820 0.048 0.000 2.085 39 A HA 0.082 4.402 4.320 0.000 0.000 0.208 39 A C 1.665 179.290 177.584 0.069 0.000 1.191 39 A CA 0.188 52.264 52.037 0.064 0.000 0.799 39 A CB -0.013 19.019 19.000 0.054 0.000 0.877 39 A HN 0.391 nan 8.150 nan 0.000 0.473 40 E N -0.354 119.877 120.200 0.051 0.000 2.558 40 E HA 0.301 4.651 4.350 0.000 0.000 0.205 40 E C -0.743 175.881 176.600 0.040 0.000 1.006 40 E CA -0.255 56.172 56.400 0.046 0.000 0.961 40 E CB 0.539 30.259 29.700 0.033 0.000 1.044 40 E HN 0.499 nan 8.360 nan 0.000 0.465 41 I N 3.352 123.947 120.570 0.042 0.000 2.379 41 I HA 0.138 4.308 4.170 0.000 0.000 0.290 41 I C -2.237 173.887 176.117 0.011 0.000 1.063 41 I CA -2.316 59.000 61.300 0.027 0.000 1.351 41 I CB 0.652 38.671 38.000 0.032 0.000 1.410 41 I HN -0.250 nan 8.210 nan 0.000 0.505 42 P HA 0.092 nan 4.420 nan 0.000 0.265 42 P C -0.591 176.653 177.300 -0.094 0.000 1.193 42 P CA 0.311 63.343 63.100 -0.113 0.000 0.765 42 P CB 0.662 32.265 31.700 -0.162 0.000 0.823 43 T N 1.881 116.365 114.554 -0.116 0.000 2.681 43 T HA 0.600 4.950 4.350 0.000 0.000 0.296 43 T C -0.999 173.699 174.700 -0.003 0.000 1.157 43 T CA -0.550 61.546 62.100 -0.006 0.000 1.025 43 T CB 0.830 69.774 68.868 0.126 0.000 1.441 43 T HN 0.247 nan 8.240 nan 0.000 0.504 44 L N 0.378 121.670 121.223 0.115 0.000 2.323 44 L HA 0.947 5.287 4.340 0.000 0.000 0.265 44 L C -1.393 175.653 176.870 0.292 0.000 1.012 44 L CA -0.445 54.492 54.840 0.161 0.000 0.820 44 L CB 1.595 43.691 42.059 0.061 0.000 1.334 44 L HN 0.967 nan 8.230 nan 0.000 0.427 45 A N 3.239 126.263 122.820 0.339 0.000 2.550 45 A HA 0.411 4.732 4.320 0.000 0.000 0.295 45 A C -1.286 176.401 177.584 0.172 0.000 1.001 45 A CA -0.707 51.443 52.037 0.189 0.000 0.660 45 A CB 0.292 19.293 19.000 0.001 0.000 1.308 45 A HN 0.640 nan 8.150 nan 0.000 0.426 46 I N 0.854 121.453 120.570 0.048 0.000 2.710 46 I HA 0.161 4.331 4.170 0.000 0.000 0.286 46 I C 0.546 176.691 176.117 0.047 0.000 1.181 46 I CA 1.026 62.357 61.300 0.051 0.000 1.430 46 I CB 0.649 38.657 38.000 0.012 0.000 1.367 46 I HN 0.812 nan 8.210 nan 0.000 0.577 47 D N 2.995 123.463 120.400 0.112 0.000 2.615 47 D HA 0.133 4.773 4.640 0.000 0.000 0.274 47 D C -0.587 175.782 176.300 0.115 0.000 1.512 47 D CA 0.056 54.136 54.000 0.133 0.000 0.803 47 D CB 0.618 41.604 40.800 0.310 0.000 1.182 47 D HN 0.365 nan 8.370 nan 0.000 0.473 48 S N 0.067 115.821 115.700 0.090 0.000 2.550 48 S HA 0.382 4.852 4.470 0.000 0.000 0.274 48 S C -1.801 172.835 174.600 0.061 0.000 1.110 48 S CA -0.554 57.690 58.200 0.074 0.000 1.013 48 S CB 0.646 63.895 63.200 0.082 0.000 1.152 48 S HN -0.067 nan 8.310 nan 0.000 0.450 49 V N 4.733 124.675 119.914 0.047 0.000 2.409 49 V HA 0.511 4.631 4.120 0.000 0.000 0.291 49 V C 0.202 176.315 176.094 0.032 0.000 1.020 49 V CA -0.587 61.736 62.300 0.039 0.000 0.848 49 V CB 1.565 33.409 31.823 0.035 0.000 0.990 49 V HN 0.882 nan 8.190 nan 0.000 0.430 50 E N 3.696 123.914 120.200 0.030 0.000 2.206 50 E HA 0.301 4.651 4.350 0.000 0.000 0.244 50 E C -0.598 176.012 176.600 0.016 0.000 1.055 50 E CA -0.381 56.033 56.400 0.023 0.000 0.970 50 E CB 0.941 30.658 29.700 0.028 0.000 1.256 50 E HN 0.602 nan 8.360 nan 0.000 0.456 51 V N 3.823 123.744 119.914 0.012 0.000 2.452 51 V HA -0.104 4.016 4.120 0.000 0.000 0.286 51 V C 1.424 177.517 176.094 -0.001 0.000 0.995 51 V CA 0.818 63.121 62.300 0.004 0.000 1.116 51 V CB 0.659 32.485 31.823 0.005 0.000 0.954 51 V HN 0.706 nan 8.190 nan 0.000 0.473 52 E N 3.622 123.818 120.200 -0.006 0.000 2.057 52 E HA 0.006 4.356 4.350 0.000 0.000 0.190 52 E C 0.221 176.808 176.600 -0.022 0.000 0.969 52 E CA 0.931 57.325 56.400 -0.010 0.000 0.812 52 E CB 0.529 30.224 29.700 -0.008 0.000 0.777 52 E HN 0.733 nan 8.360 nan 0.000 0.455 53 T N 0.219 114.753 114.554 -0.033 0.000 2.956 53 T HA 0.406 4.756 4.350 0.000 0.000 0.312 53 T C -1.392 173.271 174.700 -0.061 0.000 1.151 53 T CA -0.875 61.194 62.100 -0.051 0.000 1.024 53 T CB 1.560 70.384 68.868 -0.073 0.000 1.140 53 T HN 0.226 nan 8.240 nan 0.000 0.473 54 N N 0.030 118.693 118.700 -0.061 0.000 2.452 54 N HA 0.460 5.200 4.740 0.000 0.000 0.277 54 N C -0.305 175.169 175.510 -0.061 0.000 1.078 54 N CA -0.605 52.409 53.050 -0.061 0.000 0.947 54 N CB 1.662 40.126 38.487 -0.038 0.000 1.655 54 N HN 0.397 nan 8.380 nan 0.000 0.490 55 T N 0.187 114.698 114.554 -0.072 0.000 2.986 55 T HA 0.166 4.516 4.350 0.000 0.000 0.264 55 T C 0.272 174.943 174.700 -0.049 0.000 0.964 55 T CA 0.188 62.252 62.100 -0.061 0.000 0.895 55 T CB -0.064 68.757 68.868 -0.078 0.000 1.163 55 T HN 0.633 nan 8.240 nan 0.000 0.517 56 T N 2.232 116.752 114.554 -0.057 0.000 2.533 56 T HA 0.036 4.386 4.350 0.000 0.000 0.366 56 T C 1.717 176.391 174.700 -0.043 0.000 1.055 56 T CA 0.144 62.209 62.100 -0.059 0.000 1.043 56 T CB 0.322 69.142 68.868 -0.081 0.000 1.044 56 T HN 0.029 nan 8.240 nan 0.000 0.535 57 V N -0.853 119.030 119.914 -0.051 0.000 3.590 57 V HA 0.188 4.308 4.120 0.000 0.000 0.265 57 V C 0.747 176.830 176.094 -0.018 0.000 1.239 57 V CA 0.237 62.521 62.300 -0.027 0.000 1.117 57 V CB -0.559 31.248 31.823 -0.027 0.000 0.818 57 V HN 0.524 nan 8.190 nan 0.000 0.451 58 L N 1.891 123.065 121.223 -0.081 0.000 2.305 58 L HA 0.600 4.940 4.340 0.000 0.000 0.281 58 L C 0.599 177.489 176.870 0.033 0.000 1.085 58 L CA 0.277 55.046 54.840 -0.119 0.000 0.813 58 L CB 0.975 42.786 42.059 -0.413 0.000 1.157 58 L HN 0.280 nan 8.230 nan 0.000 0.436 59 A N 2.987 125.926 122.820 0.198 0.000 2.351 59 A HA 0.234 4.554 4.320 0.000 0.000 0.257 59 A C 0.937 178.608 177.584 0.145 0.000 1.087 59 A CA -0.371 51.752 52.037 0.143 0.000 0.798 59 A CB 0.238 19.320 19.000 0.136 0.000 1.033 59 A HN 0.861 nan 8.150 nan 0.000 0.488 60 D N 1.025 121.472 120.400 0.078 0.000 2.633 60 D HA -0.311 4.329 4.640 0.000 0.000 0.206 60 D C 1.816 178.175 176.300 0.099 0.000 1.055 60 D CA 2.364 56.402 54.000 0.064 0.000 0.903 60 D CB -0.170 40.653 40.800 0.038 0.000 1.115 60 D HN 0.839 nan 8.370 nan 0.000 0.479 61 E N 0.567 120.823 120.200 0.093 0.000 2.396 61 E HA -0.227 4.123 4.350 0.000 0.000 0.200 61 E C 1.938 178.645 176.600 0.178 0.000 1.023 61 E CA 0.669 57.127 56.400 0.095 0.000 0.857 61 E CB -0.629 29.094 29.700 0.039 0.000 0.775 61 E HN 0.574 nan 8.360 nan 0.000 0.525 62 F N 1.196 121.164 119.950 0.030 0.000 2.037 62 F HA -0.079 4.448 4.527 0.000 0.000 0.291 62 F C 2.426 178.259 175.800 0.055 0.000 1.137 62 F CA 0.745 58.774 58.000 0.049 0.000 1.178 62 F CB -0.041 38.973 39.000 0.023 0.000 0.995 62 F HN -0.143 nan 8.300 nan 0.000 0.472 63 I N 0.971 121.676 120.570 0.225 0.000 2.091 63 I HA -0.451 3.719 4.170 0.000 0.000 0.240 63 I C 2.723 178.898 176.117 0.096 0.000 1.046 63 I CA 1.413 62.741 61.300 0.047 0.000 1.306 63 I CB -1.117 36.877 38.000 -0.010 0.000 1.018 63 I HN 0.341 nan 8.210 nan 0.000 0.404 64 A N 0.560 123.449 122.820 0.114 0.000 1.870 64 A HA -0.427 3.893 4.320 0.000 0.000 0.219 64 A C 2.198 179.863 177.584 0.135 0.000 1.286 64 A CA 2.824 54.922 52.037 0.101 0.000 0.682 64 A CB -1.472 17.588 19.000 0.099 0.000 0.844 64 A HN 0.650 nan 8.150 nan 0.000 0.460 65 H N 0.463 119.577 119.070 0.074 0.000 2.325 65 H HA -0.206 4.350 4.556 0.000 0.000 0.293 65 H C 2.175 177.528 175.328 0.042 0.000 1.106 65 H CA 2.571 58.656 56.048 0.060 0.000 1.247 65 H CB -0.288 29.522 29.762 0.080 0.000 1.359 65 H HN 0.573 nan 8.280 nan 0.000 0.488 66 R N 0.033 120.507 120.500 -0.043 0.000 2.082 66 R HA -0.127 4.213 4.340 0.000 0.000 0.234 66 R C 2.741 178.962 176.300 -0.132 0.000 1.136 66 R CA 1.741 57.741 56.100 -0.167 0.000 0.935 66 R CB -0.807 29.453 30.300 -0.066 0.000 0.842 66 R HN 0.360 nan 8.270 nan 0.000 0.430 67 L N 0.488 121.677 121.223 -0.057 0.000 2.137 67 L HA -0.186 4.154 4.340 0.000 0.000 0.213 67 L C 2.586 179.416 176.870 -0.068 0.000 1.085 67 L CA 1.608 56.421 54.840 -0.045 0.000 0.760 67 L CB -1.182 40.870 42.059 -0.012 0.000 0.893 67 L HN 0.434 nan 8.230 nan 0.000 0.434 68 G N 0.157 108.905 108.800 -0.087 0.000 2.404 68 G HA2 -0.188 3.773 3.960 0.000 0.000 0.215 68 G HA3 -0.188 3.773 3.960 0.000 0.000 0.215 68 G C 1.513 176.286 174.900 -0.210 0.000 1.174 68 G CA 0.322 45.337 45.100 -0.142 0.000 0.780 68 G HN 0.121 nan 8.290 nan 0.000 0.537 69 L N 1.151 122.231 121.223 -0.237 0.000 2.042 69 L HA 0.072 4.412 4.340 0.000 0.000 0.210 69 L C 1.544 178.326 176.870 -0.147 0.000 1.076 69 L CA 0.501 55.201 54.840 -0.232 0.000 0.749 69 L CB -0.612 41.284 42.059 -0.270 0.000 0.893 69 L HN 0.162 nan 8.230 nan 0.000 0.432 70 I N 2.846 123.349 120.570 -0.112 0.000 2.978 70 I HA -0.083 4.087 4.170 0.000 0.000 0.293 70 I C -1.664 174.428 176.117 -0.043 0.000 1.218 70 I CA -0.913 60.351 61.300 -0.060 0.000 1.393 70 I CB -0.317 37.660 38.000 -0.039 0.000 1.394 70 I HN 0.095 nan 8.210 nan 0.000 0.541 71 P HA 0.167 nan 4.420 nan 0.000 0.268 71 P C -0.869 176.443 177.300 0.019 0.000 1.205 71 P CA 0.091 63.190 63.100 -0.002 0.000 0.771 71 P CB 1.095 32.798 31.700 0.004 0.000 0.858 72 L N 1.054 122.299 121.223 0.036 0.000 2.333 72 L HA 0.414 4.754 4.340 0.000 0.000 0.263 72 L C 0.417 177.321 176.870 0.057 0.000 1.014 72 L CA -1.261 53.608 54.840 0.048 0.000 0.820 72 L CB 1.674 43.760 42.059 0.044 0.000 1.352 72 L HN 0.266 nan 8.230 nan 0.000 0.421 73 Q N 1.101 120.943 119.800 0.070 0.000 2.361 73 Q HA 0.310 4.650 4.340 0.000 0.000 0.276 73 Q C -0.621 175.408 176.000 0.048 0.000 1.022 73 Q CA 0.275 56.121 55.803 0.071 0.000 0.898 73 Q CB 0.867 29.677 28.738 0.118 0.000 1.246 73 Q HN 0.568 nan 8.270 nan 0.000 0.410 74 S N 3.171 118.894 115.700 0.038 0.000 2.680 74 S HA 0.209 4.679 4.470 0.000 0.000 0.153 74 S C 0.096 174.702 174.600 0.010 0.000 1.224 74 S CA -0.565 57.647 58.200 0.019 0.000 1.197 74 S CB -0.327 62.888 63.200 0.024 0.000 1.634 74 S HN 0.801 nan 8.310 nan 0.000 0.422 75 M N 1.118 120.725 119.600 0.013 0.000 2.552 75 M HA 0.211 4.692 4.480 0.000 0.000 0.264 75 M C 0.208 176.507 176.300 -0.003 0.000 1.159 75 M CA 1.212 56.516 55.300 0.007 0.000 1.176 75 M CB 0.328 32.935 32.600 0.013 0.000 1.327 75 M HN 0.262 nan 8.290 nan 0.000 0.481 76 D N 0.786 121.183 120.400 -0.003 0.000 2.339 76 D HA 0.023 4.663 4.640 0.000 0.000 0.217 76 D C 1.802 178.085 176.300 -0.028 0.000 1.050 76 D CA 0.142 54.136 54.000 -0.011 0.000 0.856 76 D CB 0.154 40.952 40.800 -0.004 0.000 0.922 76 D HN 0.306 nan 8.370 nan 0.000 0.518 77 I N 1.775 122.322 120.570 -0.038 0.000 2.188 77 I HA -0.334 3.836 4.170 0.000 0.000 0.246 77 I C 1.488 177.551 176.117 -0.090 0.000 1.033 77 I CA 1.580 62.835 61.300 -0.074 0.000 1.307 77 I CB -0.689 37.258 38.000 -0.088 0.000 1.005 77 I HN 0.155 nan 8.210 nan 0.000 0.421 78 E N 0.402 120.562 120.200 -0.065 0.000 2.453 78 E HA -0.195 4.155 4.350 0.000 0.000 0.207 78 E C 0.951 177.529 176.600 -0.036 0.000 1.212 78 E CA 0.213 56.581 56.400 -0.053 0.000 0.959 78 E CB -0.324 29.358 29.700 -0.030 0.000 0.957 78 E HN 0.698 nan 8.360 nan 0.000 0.540 79 Q N -0.329 119.446 119.800 -0.041 0.000 1.986 79 Q HA 0.176 4.516 4.340 0.000 0.000 0.225 79 Q C -0.633 175.351 176.000 -0.026 0.000 0.836 79 Q CA -0.295 55.494 55.803 -0.023 0.000 1.008 79 Q CB 0.214 28.944 28.738 -0.012 0.000 1.253 79 Q HN 0.028 nan 8.270 nan 0.000 0.415 80 L N 1.602 122.794 121.223 -0.051 0.000 2.442 80 L HA 0.484 4.824 4.340 0.000 0.000 0.261 80 L C -0.641 176.189 176.870 -0.067 0.000 1.000 80 L CA -0.261 54.548 54.840 -0.052 0.000 0.882 80 L CB 1.519 43.538 42.059 -0.067 0.000 1.207 80 L HN 0.167 nan 8.230 nan 0.000 0.443 81 E N 3.113 123.309 120.200 -0.008 0.000 2.467 81 E HA -0.032 4.318 4.350 0.000 0.000 0.264 81 E C -0.973 175.658 176.600 0.051 0.000 1.020 81 E CA 0.442 56.867 56.400 0.041 0.000 0.945 81 E CB 0.384 30.130 29.700 0.076 0.000 0.942 81 E HN 0.433 nan 8.360 nan 0.000 0.449 82 Y N 1.586 121.857 120.300 -0.048 0.000 2.526 82 Y HA -0.092 4.458 4.550 0.000 0.000 0.330 82 Y C 1.754 177.625 175.900 -0.048 0.000 1.156 82 Y CA 0.238 58.297 58.100 -0.069 0.000 1.419 82 Y CB 0.706 39.108 38.460 -0.096 0.000 1.250 82 Y HN 0.560 nan 8.280 nan 0.000 0.540 83 S N 2.699 118.477 115.700 0.131 0.000 2.412 83 S HA -0.382 4.088 4.470 0.000 0.000 0.246 83 S C 1.966 176.584 174.600 0.031 0.000 1.073 83 S CA 2.291 60.541 58.200 0.083 0.000 1.186 83 S CB -0.445 62.807 63.200 0.086 0.000 1.084 83 S HN 0.837 nan 8.310 nan 0.000 0.434 84 R N 1.297 121.801 120.500 0.008 0.000 2.388 84 R HA -0.120 4.220 4.340 0.000 0.000 0.233 84 R C 0.632 176.862 176.300 -0.116 0.000 1.156 84 R CA 1.826 57.888 56.100 -0.063 0.000 1.036 84 R CB -0.419 29.823 30.300 -0.096 0.000 0.847 84 R HN 0.342 nan 8.270 nan 0.000 0.483 85 D N -0.325 120.024 120.400 -0.086 0.000 2.455 85 D HA 0.028 4.668 4.640 0.000 0.000 0.228 85 D C 0.049 176.227 176.300 -0.203 0.000 1.070 85 D CA 0.032 53.941 54.000 -0.151 0.000 0.881 85 D CB -0.053 40.712 40.800 -0.058 0.000 1.087 85 D HN 0.212 nan 8.370 nan 0.000 0.498 86 C N 2.021 121.284 119.300 -0.062 0.000 2.651 86 C HA 0.084 4.544 4.460 0.000 0.000 0.410 86 C C 1.475 176.459 174.990 -0.010 0.000 1.372 86 C CA -0.418 58.618 59.018 0.030 0.000 1.707 86 C CB -1.693 26.095 27.740 0.080 0.000 2.501 86 C HN 0.134 nan 8.230 nan 0.000 0.598 87 F N 4.110 124.075 119.950 0.026 0.000 2.706 87 F HA 0.039 4.567 4.527 0.000 0.000 0.295 87 F C 1.819 177.635 175.800 0.026 0.000 1.228 87 F CA 0.204 58.217 58.000 0.021 0.000 1.474 87 F CB -1.066 37.943 39.000 0.016 0.000 1.120 87 F HN 0.756 nan 8.300 nan 0.000 0.605 88 C N -0.132 119.265 119.300 0.162 0.000 2.330 88 C HA 0.336 4.796 4.460 0.000 0.000 0.344 88 C C 0.692 175.734 174.990 0.086 0.000 1.273 88 C CA -1.475 57.618 59.018 0.126 0.000 1.879 88 C CB 0.444 28.257 27.740 0.122 0.000 2.376 88 C HN 0.543 nan 8.230 nan 0.000 0.534 89 E N 2.289 122.533 120.200 0.073 0.000 2.311 89 E HA -0.053 4.297 4.350 0.000 0.000 0.247 89 E C -0.065 176.555 176.600 0.033 0.000 1.215 89 E CA 1.040 57.465 56.400 0.042 0.000 0.957 89 E CB -0.141 29.581 29.700 0.036 0.000 1.020 89 E HN 0.967 nan 8.360 nan 0.000 0.461 90 D N 3.428 123.838 120.400 0.016 0.000 2.783 90 D HA 0.076 4.717 4.640 0.000 0.000 0.306 90 D C -0.487 175.797 176.300 -0.026 0.000 1.633 90 D CA -0.133 53.844 54.000 -0.039 0.000 0.796 90 D CB -0.187 40.550 40.800 -0.106 0.000 1.230 90 D HN 0.702 nan 8.370 nan 0.000 0.441 91 H N -2.850 116.238 119.070 0.029 0.000 2.877 91 H HA 0.334 4.891 4.556 0.000 0.000 0.231 91 H C -1.590 173.757 175.328 0.032 0.000 1.322 91 H CA -1.173 54.894 56.048 0.032 0.000 1.419 91 H CB -0.299 29.484 29.762 0.034 0.000 1.785 91 H HN 0.426 nan 8.280 nan 0.000 0.425 92 C N 0.266 119.605 119.300 0.065 0.000 3.312 92 C HA 0.283 4.743 4.460 0.000 0.000 0.332 92 C C 1.160 176.104 174.990 -0.076 0.000 1.340 92 C CA -0.211 58.784 59.018 -0.038 0.000 1.265 92 C CB 1.465 29.230 27.740 0.041 0.000 1.563 92 C HN 1.013 nan 8.230 nan 0.000 0.471 93 D N 0.215 120.566 120.400 -0.081 0.000 2.292 93 D HA -0.229 4.411 4.640 0.000 0.000 0.205 93 D C 1.448 177.728 176.300 -0.034 0.000 0.994 93 D CA 1.810 55.772 54.000 -0.065 0.000 0.897 93 D CB 0.046 40.820 40.800 -0.043 0.000 0.907 93 D HN 0.703 nan 8.370 nan 0.000 0.467 94 K N 0.282 120.677 120.400 -0.009 0.000 2.444 94 K HA -0.009 4.311 4.320 0.000 0.000 0.193 94 K C 1.332 177.941 176.600 0.015 0.000 1.024 94 K CA 0.446 56.739 56.287 0.011 0.000 1.077 94 K CB 0.221 32.742 32.500 0.035 0.000 0.833 94 K HN 0.334 nan 8.250 nan 0.000 0.517 95 C N -2.429 116.875 119.300 0.006 0.000 4.150 95 C HA 0.356 4.816 4.460 0.000 0.000 0.330 95 C C -0.133 174.860 174.990 0.005 0.000 1.905 95 C CA -0.296 58.731 59.018 0.015 0.000 1.724 95 C CB -0.441 27.330 27.740 0.052 0.000 3.096 95 C HN 0.154 nan 8.230 nan 0.000 0.601 96 S N -0.043 115.641 115.700 -0.027 0.000 2.579 96 S HA 0.834 5.304 4.470 0.000 0.000 0.272 96 S C -1.367 173.191 174.600 -0.071 0.000 1.141 96 S CA -0.436 57.742 58.200 -0.036 0.000 0.843 96 S CB 1.676 64.848 63.200 -0.046 0.000 1.122 96 S HN 0.542 nan 8.310 nan 0.000 0.468 97 V N 1.393 121.280 119.914 -0.044 0.000 2.604 97 V HA 0.644 4.764 4.120 0.000 0.000 0.305 97 V C -0.726 175.342 176.094 -0.043 0.000 1.043 97 V CA -0.660 61.607 62.300 -0.055 0.000 0.888 97 V CB 1.781 33.577 31.823 -0.045 0.000 0.995 97 V HN 0.853 nan 8.190 nan 0.000 0.429 98 V N 5.846 125.726 119.914 -0.056 0.000 2.417 98 V HA 0.559 4.679 4.120 0.000 0.000 0.291 98 V C -0.317 175.764 176.094 -0.022 0.000 1.024 98 V CA -0.491 61.791 62.300 -0.029 0.000 0.861 98 V CB 1.568 33.368 31.823 -0.038 0.000 0.985 98 V HN 0.604 nan 8.190 nan 0.000 0.436 99 L N 3.663 124.885 121.223 -0.003 0.000 2.362 99 L HA 0.734 5.074 4.340 0.000 0.000 0.271 99 L C -0.064 176.812 176.870 0.010 0.000 1.002 99 L CA -0.378 54.460 54.840 -0.003 0.000 0.818 99 L CB 2.455 44.514 42.059 -0.001 0.000 1.298 99 L HN 0.563 nan 8.230 nan 0.000 0.420 100 T N 2.319 116.879 114.554 0.011 0.000 2.950 100 T HA 0.738 5.088 4.350 0.000 0.000 0.288 100 T C -1.113 173.597 174.700 0.016 0.000 1.035 100 T CA -0.560 61.548 62.100 0.015 0.000 1.028 100 T CB 2.415 71.292 68.868 0.016 0.000 1.109 100 T HN 0.255 nan 8.240 nan 0.000 0.514 101 L N 1.930 123.162 121.223 0.014 0.000 2.516 101 L HA 0.459 4.799 4.340 0.000 0.000 0.267 101 L C -1.480 175.396 176.870 0.010 0.000 0.957 101 L CA -0.224 54.624 54.840 0.014 0.000 0.860 101 L CB 1.885 43.948 42.059 0.007 0.000 1.265 101 L HN 0.682 nan 8.230 nan 0.000 0.403 102 Q N 3.277 123.088 119.800 0.020 0.000 2.331 102 Q HA 0.942 5.282 4.340 0.000 0.000 0.272 102 Q C -1.368 174.655 176.000 0.038 0.000 1.062 102 Q CA -0.863 54.953 55.803 0.022 0.000 0.806 102 Q CB 2.774 31.534 28.738 0.036 0.000 1.312 102 Q HN 0.800 nan 8.270 nan 0.000 0.431 103 A N 2.237 125.076 122.820 0.030 0.000 2.587 103 A HA 0.901 5.221 4.320 0.000 0.000 0.293 103 A C -2.014 175.629 177.584 0.100 0.000 1.087 103 A CA -0.499 51.575 52.037 0.062 0.000 0.692 103 A CB 1.562 20.574 19.000 0.020 0.000 1.291 103 A HN 0.690 nan 8.150 nan 0.000 0.407 104 F N 0.142 120.089 119.950 -0.005 0.000 2.628 104 F HA 0.533 5.060 4.527 0.000 0.000 0.309 104 F C 0.729 176.525 175.800 -0.007 0.000 1.108 104 F CA -0.563 57.433 58.000 -0.005 0.000 0.971 104 F CB 2.003 41.002 39.000 -0.001 0.000 1.279 104 F HN 0.840 nan 8.300 nan 0.000 0.441 105 G N 3.126 112.253 108.800 0.545 0.000 3.101 105 G HA2 0.126 4.086 3.960 0.000 0.000 0.272 105 G HA3 0.126 4.086 3.960 0.000 0.000 0.272 105 G C 0.294 175.285 174.900 0.152 0.000 0.801 105 G CA -0.029 45.225 45.100 0.258 0.000 1.978 105 G HN 0.825 nan 8.290 nan 0.000 0.591 106 E N 1.310 121.535 120.200 0.041 0.000 2.021 106 E HA -0.056 4.294 4.350 0.000 0.000 0.189 106 E C 2.039 178.621 176.600 -0.029 0.000 0.980 106 E CA 0.660 57.010 56.400 -0.083 0.000 0.803 106 E CB 0.048 29.678 29.700 -0.116 0.000 0.766 106 E HN 0.467 nan 8.360 nan 0.000 0.449 107 S N 1.122 116.821 115.700 -0.001 0.000 2.575 107 S HA -0.072 4.398 4.470 0.000 0.000 0.295 107 S C 0.615 175.220 174.600 0.009 0.000 1.267 107 S CA -0.083 58.119 58.200 0.004 0.000 1.074 107 S CB 0.926 64.136 63.200 0.016 0.000 0.829 107 S HN 0.235 nan 8.310 nan 0.000 0.497 108 E N 1.936 122.138 120.200 0.003 0.000 2.405 108 E HA -0.018 4.332 4.350 0.000 0.000 0.194 108 E C -0.085 176.521 176.600 0.008 0.000 1.149 108 E CA 0.281 56.684 56.400 0.005 0.000 0.933 108 E CB -0.351 29.349 29.700 0.001 0.000 1.028 108 E HN 0.834 nan 8.360 nan 0.000 0.487 109 S N -0.900 114.806 115.700 0.011 0.000 2.680 109 S HA 0.088 4.558 4.470 0.000 0.000 0.140 109 S C -0.514 174.093 174.600 0.011 0.000 1.357 109 S CA -0.718 57.488 58.200 0.010 0.000 1.201 109 S CB 0.410 63.616 63.200 0.010 0.000 1.547 109 S HN 0.003 nan 8.310 nan 0.000 0.411 110 T N 1.707 116.266 114.554 0.009 0.000 0.673 110 T HA -0.138 4.212 4.350 0.000 0.000 0.759 110 T C -0.057 174.646 174.700 0.006 0.000 0.990 110 T CA 1.097 63.198 62.100 0.001 0.000 4.006 110 T CB -1.008 67.857 68.868 -0.006 0.000 2.263 110 T HN 0.816 nan 8.240 nan 0.000 0.391 111 T N 5.867 120.423 114.554 0.003 0.000 2.794 111 T HA 0.398 4.748 4.350 0.000 0.000 0.280 111 T C 0.559 175.235 174.700 -0.040 0.000 0.987 111 T CA -0.789 61.317 62.100 0.010 0.000 0.993 111 T CB 0.863 69.751 68.868 0.034 0.000 0.939 111 T HN 0.567 nan 8.240 nan 0.000 0.449 112 N N 1.437 120.106 118.700 -0.052 0.000 2.479 112 N HA 0.427 5.167 4.740 0.000 0.000 0.285 112 N C -0.915 174.426 175.510 -0.283 0.000 1.075 112 N CA -0.605 52.285 53.050 -0.266 0.000 0.967 112 N CB 1.538 39.732 38.487 -0.488 0.000 1.137 112 N HN 0.242 nan 8.380 nan 0.000 0.472 113 V N 3.733 123.431 119.914 -0.361 0.000 2.294 113 V HA 0.262 4.382 4.120 0.000 0.000 0.272 113 V C -0.822 175.115 176.094 -0.262 0.000 1.027 113 V CA -0.476 61.706 62.300 -0.198 0.000 0.823 113 V CB -0.795 30.948 31.823 -0.133 0.000 1.030 113 V HN 0.547 nan 8.190 nan 0.000 0.457 114 Y N 1.794 122.086 120.300 -0.013 0.000 2.534 114 Y HA 0.282 4.832 4.550 0.000 0.000 0.329 114 Y C 1.801 177.696 175.900 -0.009 0.000 1.154 114 Y CA -0.305 57.787 58.100 -0.014 0.000 1.192 114 Y CB 1.583 40.038 38.460 -0.009 0.000 1.275 114 Y HN 0.601 nan 8.280 nan 0.000 0.491 115 S N 0.145 115.945 115.700 0.166 0.000 2.465 115 S HA -0.256 4.214 4.470 0.000 0.000 0.241 115 S C 1.507 176.159 174.600 0.088 0.000 1.000 115 S CA 1.532 59.786 58.200 0.090 0.000 0.964 115 S CB -0.539 62.700 63.200 0.064 0.000 0.763 115 S HN 0.818 nan 8.310 nan 0.000 0.512 116 K N 1.035 121.497 120.400 0.104 0.000 2.288 116 K HA -0.012 4.308 4.320 0.000 0.000 0.201 116 K C 0.826 177.469 176.600 0.073 0.000 1.048 116 K CA 1.310 57.637 56.287 0.067 0.000 0.956 116 K CB -0.266 32.247 32.500 0.023 0.000 0.746 116 K HN 0.193 nan 8.250 nan 0.000 0.461 117 D N 1.273 121.729 120.400 0.093 0.000 2.378 117 D HA 0.041 4.682 4.640 0.000 0.000 0.227 117 D C 0.387 176.720 176.300 0.056 0.000 1.012 117 D CA 0.376 54.422 54.000 0.076 0.000 0.905 117 D CB 0.067 40.919 40.800 0.085 0.000 0.895 117 D HN 0.263 nan 8.370 nan 0.000 0.532 118 L N 0.618 121.874 121.223 0.055 0.000 2.436 118 L HA 0.192 4.532 4.340 0.000 0.000 0.265 118 L C 0.087 176.982 176.870 0.042 0.000 1.168 118 L CA -0.302 54.562 54.840 0.041 0.000 0.815 118 L CB 1.363 43.444 42.059 0.037 0.000 1.109 118 L HN -0.292 nan 8.230 nan 0.000 0.462 119 V N 3.421 123.350 119.914 0.026 0.000 2.638 119 V HA 0.398 4.518 4.120 0.000 0.000 0.306 119 V C -0.014 176.078 176.094 -0.003 0.000 1.052 119 V CA -0.519 61.794 62.300 0.022 0.000 0.885 119 V CB 2.010 33.847 31.823 0.023 0.000 0.999 119 V HN 0.478 nan 8.190 nan 0.000 0.424 120 I N 4.095 124.652 120.570 -0.021 0.000 2.371 120 I HA 0.259 4.429 4.170 0.000 0.000 0.290 120 I C 0.563 176.662 176.117 -0.031 0.000 1.028 120 I CA -0.016 61.250 61.300 -0.057 0.000 1.345 120 I CB 1.732 39.657 38.000 -0.126 0.000 1.407 120 I HN 0.458 nan 8.210 nan 0.000 0.501 121 V N 3.493 123.389 119.914 -0.030 0.000 3.432 121 V HA 0.048 4.168 4.120 0.000 0.000 0.298 121 V C 0.671 176.748 176.094 -0.028 0.000 1.464 121 V CA -0.089 62.200 62.300 -0.019 0.000 1.046 121 V CB 0.085 31.904 31.823 -0.007 0.000 0.887 121 V HN 0.799 nan 8.190 nan 0.000 0.441 122 S N 0.350 116.023 115.700 -0.046 0.000 2.687 122 S HA 0.474 4.944 4.470 0.000 0.000 0.283 122 S C -0.296 174.276 174.600 -0.047 0.000 1.170 122 S CA -0.498 57.669 58.200 -0.056 0.000 1.008 122 S CB 1.432 64.581 63.200 -0.085 0.000 1.026 122 S HN 0.331 nan 8.310 nan 0.000 0.541 123 N N 0.141 118.817 118.700 -0.041 0.000 2.475 123 N HA 0.163 4.903 4.740 0.000 0.000 0.267 123 N C 0.523 176.013 175.510 -0.034 0.000 1.169 123 N CA -0.206 52.826 53.050 -0.029 0.000 0.947 123 N CB 0.106 38.580 38.487 -0.021 0.000 1.061 123 N HN 0.672 nan 8.380 nan 0.000 0.466 124 L N 3.002 124.208 121.223 -0.028 0.000 2.313 124 L HA 0.070 4.411 4.340 0.000 0.000 0.214 124 L C 0.727 177.587 176.870 -0.016 0.000 1.119 124 L CA 0.186 55.009 54.840 -0.030 0.000 0.809 124 L CB -0.156 41.890 42.059 -0.022 0.000 0.933 124 L HN 0.702 nan 8.230 nan 0.000 0.449 125 M N -0.325 119.269 119.600 -0.009 0.000 2.872 125 M HA -0.159 4.321 4.480 0.000 0.000 0.200 125 M C 0.797 177.098 176.300 0.001 0.000 0.582 125 M CA 0.976 56.273 55.300 -0.005 0.000 0.706 125 M CB -2.731 29.865 32.600 -0.007 0.000 2.560 125 M HN 0.454 nan 8.290 nan 0.000 0.476 126 G N 2.226 111.029 108.800 0.006 0.000 2.392 126 G HA2 -0.167 3.793 3.960 0.000 0.000 0.256 126 G HA3 -0.167 3.793 3.960 0.000 0.000 0.256 126 G C 0.001 174.909 174.900 0.013 0.000 0.920 126 G CA 0.641 45.749 45.100 0.013 0.000 1.316 126 G HN 1.040 nan 8.290 nan 0.000 0.416 127 R N -0.108 120.404 120.500 0.019 0.000 2.633 127 R HA 0.342 4.682 4.340 0.000 0.000 0.255 127 R C -0.820 175.500 176.300 0.034 0.000 1.106 127 R CA -1.263 54.848 56.100 0.018 0.000 0.959 127 R CB 0.564 30.868 30.300 0.005 0.000 1.259 127 R HN 0.086 nan 8.270 nan 0.000 0.453 128 N N 2.623 121.348 118.700 0.040 0.000 2.429 128 N HA 0.260 5.000 4.740 0.000 0.000 0.271 128 N C -0.619 174.922 175.510 0.051 0.000 1.272 128 N CA 0.648 53.738 53.050 0.066 0.000 0.921 128 N CB 0.288 38.803 38.487 0.047 0.000 1.128 128 N HN 0.593 nan 8.380 nan 0.000 0.481 129 I N -0.293 120.315 120.570 0.063 0.000 2.768 129 I HA 0.169 4.339 4.170 0.000 0.000 0.298 129 I C 0.626 176.718 176.117 -0.041 0.000 1.672 129 I CA -0.370 60.939 61.300 0.015 0.000 0.962 129 I CB 1.263 39.255 38.000 -0.013 0.000 1.409 129 I HN 0.552 nan 8.210 nan 0.000 0.549 130 G N 2.968 111.745 108.800 -0.038 0.000 2.212 130 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 130 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 130 G C 0.010 174.826 174.900 -0.140 0.000 1.002 130 G CA 0.431 45.480 45.100 -0.086 0.000 0.729 130 G HN 0.688 nan 8.290 nan 0.000 0.517 131 H N 0.573 119.650 119.070 0.011 0.000 2.594 131 H HA 0.324 4.880 4.556 0.000 0.000 0.304 131 H C -2.259 173.076 175.328 0.011 0.000 1.068 131 H CA -2.101 53.953 56.048 0.010 0.000 1.308 131 H CB 1.339 31.105 29.762 0.006 0.000 1.409 131 H HN 0.039 nan 8.280 nan 0.000 0.460 132 P HA -0.072 nan 4.420 nan 0.000 0.253 132 P C 0.281 177.629 177.300 0.080 0.000 1.170 132 P CA 0.522 63.677 63.100 0.091 0.000 0.806 132 P CB -0.072 31.678 31.700 0.084 0.000 0.775 133 I N 5.030 125.635 120.570 0.059 0.000 2.556 133 I HA 0.105 4.275 4.170 0.000 0.000 0.284 133 I C 0.834 176.965 176.117 0.023 0.000 1.114 133 I CA 0.264 61.588 61.300 0.039 0.000 1.418 133 I CB 0.208 38.228 38.000 0.034 0.000 1.394 133 I HN 0.184 nan 8.210 nan 0.000 0.552 134 I N 6.321 126.897 120.570 0.010 0.000 2.569 134 I HA 0.282 4.452 4.170 0.000 0.000 0.296 134 I C 0.142 176.255 176.117 -0.006 0.000 1.028 134 I CA -0.361 60.938 61.300 -0.001 0.000 1.082 134 I CB 1.926 39.918 38.000 -0.014 0.000 1.264 134 I HN 0.640 nan 8.210 nan 0.000 0.429 135 Q N 1.681 121.478 119.800 -0.006 0.000 2.036 135 Q HA 0.090 4.430 4.340 0.000 0.000 0.208 135 Q C -0.457 175.537 176.000 -0.010 0.000 0.770 135 Q CA -0.276 55.523 55.803 -0.006 0.000 0.992 135 Q CB 1.229 29.968 28.738 0.002 0.000 1.209 135 Q HN 0.601 nan 8.270 nan 0.000 0.445 136 D N 1.871 122.261 120.400 -0.016 0.000 2.424 136 D HA -0.033 4.607 4.640 0.000 0.000 0.244 136 D C 0.837 177.118 176.300 -0.032 0.000 1.134 136 D CA 0.461 54.448 54.000 -0.023 0.000 0.881 136 D CB 1.239 42.016 40.800 -0.038 0.000 1.191 136 D HN 0.034 nan 8.370 nan 0.000 0.445 137 K N 3.398 123.782 120.400 -0.027 0.000 1.988 137 K HA -0.289 4.031 4.320 0.000 0.000 0.221 137 K C 1.480 178.055 176.600 -0.042 0.000 1.053 137 K CA 1.875 58.146 56.287 -0.028 0.000 0.959 137 K CB -0.077 32.410 32.500 -0.021 0.000 0.728 137 K HN 0.413 nan 8.250 nan 0.000 0.447 138 E N -0.968 119.199 120.200 -0.056 0.000 2.065 138 E HA -0.146 4.204 4.350 0.000 0.000 0.201 138 E C 0.867 177.414 176.600 -0.088 0.000 1.016 138 E CA 1.871 58.226 56.400 -0.076 0.000 0.818 138 E CB -0.181 29.456 29.700 -0.104 0.000 0.749 138 E HN 0.738 nan 8.360 nan 0.000 0.453 139 G N -0.083 108.655 108.800 -0.104 0.000 2.338 139 G HA2 -0.139 3.821 3.960 0.000 0.000 0.115 139 G HA3 -0.139 3.821 3.960 0.000 0.000 0.115 139 G C -0.110 174.705 174.900 -0.141 0.000 1.053 139 G CA 0.067 45.108 45.100 -0.098 0.000 0.733 139 G HN 0.324 nan 8.290 nan 0.000 0.482 140 N N -0.052 118.526 118.700 -0.203 0.000 2.081 140 N HA 0.236 4.976 4.740 0.000 0.000 0.230 140 N C 1.069 176.483 175.510 -0.161 0.000 1.351 140 N CA 0.140 53.009 53.050 -0.303 0.000 0.840 140 N CB 0.952 38.973 38.487 -0.778 0.000 1.189 140 N HN 1.067 nan 8.380 nan 0.000 0.503 141 G N 1.794 110.555 108.800 -0.066 0.000 3.031 141 G HA2 -0.070 3.890 3.960 0.000 0.000 0.242 141 G HA3 -0.070 3.890 3.960 0.000 0.000 0.242 141 G C 0.446 175.417 174.900 0.117 0.000 0.566 141 G CA 0.626 45.742 45.100 0.027 0.000 1.127 141 G HN 0.485 nan 8.290 nan 0.000 0.280 142 V N 1.398 121.376 119.914 0.106 0.000 3.927 142 V HA -0.212 3.909 4.120 0.000 0.000 0.495 142 V C 0.507 176.679 176.094 0.130 0.000 0.682 142 V CA 0.783 63.137 62.300 0.091 0.000 1.978 142 V CB -0.992 30.855 31.823 0.041 0.000 2.375 142 V HN 1.455 nan 8.190 nan 0.000 0.506 143 L N 6.674 127.943 121.223 0.077 0.000 2.363 143 L HA 0.385 4.725 4.340 0.000 0.000 0.286 143 L C 1.001 177.788 176.870 -0.139 0.000 1.106 143 L CA 0.388 55.174 54.840 -0.090 0.000 0.859 143 L CB 0.285 42.266 42.059 -0.130 0.000 1.223 143 L HN 0.556 nan 8.230 nan 0.000 0.446 144 I N 3.540 124.020 120.570 -0.151 0.000 2.142 144 I HA -0.154 4.017 4.170 0.000 0.000 0.240 144 I C 0.869 176.873 176.117 -0.190 0.000 1.078 144 I CA 1.592 62.808 61.300 -0.139 0.000 1.343 144 I CB 0.027 37.965 38.000 -0.104 0.000 1.046 144 I HN 0.845 nan 8.210 nan 0.000 0.405 145 C N -0.932 118.235 119.300 -0.221 0.000 3.068 145 C HA 0.337 4.797 4.460 0.000 0.000 0.344 145 C C -1.211 173.655 174.990 -0.206 0.000 1.223 145 C CA -1.385 57.501 59.018 -0.221 0.000 1.153 145 C CB 0.788 28.395 27.740 -0.222 0.000 1.396 145 C HN 0.206 nan 8.230 nan 0.000 0.485 146 K N 1.815 122.110 120.400 -0.175 0.000 2.211 146 K HA 0.973 5.293 4.320 0.000 0.000 0.237 146 K C -0.728 175.814 176.600 -0.097 0.000 1.002 146 K CA -0.607 55.598 56.287 -0.137 0.000 0.885 146 K CB 1.533 33.962 32.500 -0.117 0.000 1.136 146 K HN 0.930 nan 8.250 nan 0.000 0.448 147 L N -2.813 118.372 121.223 -0.064 0.000 2.653 147 L HA 0.545 4.885 4.340 0.000 0.000 0.257 147 L C -0.262 176.601 176.870 -0.011 0.000 0.969 147 L CA -1.283 53.534 54.840 -0.039 0.000 0.869 147 L CB 1.737 43.773 42.059 -0.038 0.000 1.439 147 L HN 0.515 nan 8.230 nan 0.000 0.414 148 R N 0.652 121.151 120.500 -0.001 0.000 1.177 148 R HA 0.357 4.697 4.340 0.000 0.000 0.084 148 R C 1.158 177.483 176.300 0.041 0.000 1.117 148 R CA -0.189 55.919 56.100 0.015 0.000 2.033 148 R CB 0.154 30.459 30.300 0.008 0.000 0.945 148 R HN 0.783 nan 8.270 nan 0.000 0.717 149 K N -0.578 119.847 120.400 0.042 0.000 2.073 149 K HA -0.147 4.173 4.320 0.000 0.000 0.229 149 K C 1.050 177.722 176.600 0.121 0.000 0.937 149 K CA 1.794 58.118 56.287 0.062 0.000 1.071 149 K CB -0.807 31.722 32.500 0.049 0.000 0.679 149 K HN 0.593 nan 8.250 nan 0.000 0.575 150 G N 1.674 110.551 108.800 0.129 0.000 4.464 150 G HA2 0.119 4.079 3.960 0.000 0.000 0.297 150 G HA3 0.119 4.079 3.960 0.000 0.000 0.297 150 G C -0.679 174.251 174.900 0.049 0.000 1.342 150 G CA -0.243 44.990 45.100 0.221 0.000 1.335 150 G HN 0.241 nan 8.290 nan 0.000 0.609 151 Q N 0.595 120.407 119.800 0.020 0.000 2.278 151 Q HA 0.342 4.682 4.340 0.000 0.000 0.257 151 Q C -0.507 175.392 176.000 -0.169 0.000 0.928 151 Q CA -0.196 55.565 55.803 -0.069 0.000 0.932 151 Q CB 2.497 31.215 28.738 -0.034 0.000 1.221 151 Q HN 0.600 nan 8.270 nan 0.000 0.434 152 E N 2.120 122.165 120.200 -0.259 0.000 2.303 152 E HA 0.626 4.976 4.350 0.000 0.000 0.254 152 E C -1.580 174.914 176.600 -0.177 0.000 0.979 152 E CA -0.917 55.282 56.400 -0.334 0.000 0.843 152 E CB 1.242 30.638 29.700 -0.507 0.000 1.245 152 E HN 0.307 nan 8.360 nan 0.000 0.413 153 L N 1.979 123.115 121.223 -0.145 0.000 2.740 153 L HA 0.303 4.643 4.340 0.000 0.000 0.250 153 L C -1.867 174.966 176.870 -0.061 0.000 0.997 153 L CA 0.020 54.807 54.840 -0.087 0.000 0.968 153 L CB 0.828 42.844 42.059 -0.070 0.000 1.248 153 L HN 0.381 nan 8.230 nan 0.000 0.476 154 K N 4.833 125.200 120.400 -0.056 0.000 2.263 154 K HA 0.673 4.993 4.320 0.000 0.000 0.272 154 K C -0.644 175.945 176.600 -0.017 0.000 1.033 154 K CA -0.507 55.762 56.287 -0.031 0.000 0.884 154 K CB 1.732 34.213 32.500 -0.031 0.000 1.107 154 K HN 0.475 nan 8.250 nan 0.000 0.460 155 L N 0.716 121.935 121.223 -0.007 0.000 2.777 155 L HA 0.611 4.951 4.340 0.000 0.000 0.241 155 L C -0.181 176.695 176.870 0.011 0.000 1.854 155 L CA -0.880 53.961 54.840 0.002 0.000 2.070 155 L CB 1.674 43.735 42.059 0.003 0.000 2.441 155 L HN 0.536 nan 8.230 nan 0.000 0.587 156 T N -0.061 114.505 114.554 0.019 0.000 3.758 156 T HA 0.156 4.506 4.350 0.000 0.000 0.443 156 T C -1.321 173.401 174.700 0.037 0.000 1.245 156 T CA -0.703 61.413 62.100 0.028 0.000 1.066 156 T CB 0.276 69.164 68.868 0.033 0.000 1.371 156 T HN 0.546 nan 8.240 nan 0.000 0.434 157 C N 2.600 121.923 119.300 0.039 0.000 2.719 157 C HA 0.985 5.445 4.460 0.000 0.000 0.327 157 C C -0.216 174.814 174.990 0.066 0.000 1.238 157 C CA -0.750 58.297 59.018 0.049 0.000 1.727 157 C CB 1.625 29.386 27.740 0.035 0.000 2.256 157 C HN 0.792 nan 8.230 nan 0.000 0.489 158 V N 1.371 121.339 119.914 0.091 0.000 2.569 158 V HA 0.738 4.858 4.120 0.000 0.000 0.301 158 V C 0.073 176.238 176.094 0.120 0.000 1.044 158 V CA -0.265 62.107 62.300 0.119 0.000 0.874 158 V CB 1.262 33.217 31.823 0.219 0.000 1.002 158 V HN 1.143 nan 8.190 nan 0.000 0.424 159 A N 4.914 127.792 122.820 0.097 0.000 2.306 159 A HA 0.961 5.281 4.320 0.000 0.000 0.330 159 A C -0.266 177.403 177.584 0.143 0.000 1.146 159 A CA -0.567 51.548 52.037 0.130 0.000 0.827 159 A CB 1.330 20.386 19.000 0.093 0.000 1.178 159 A HN 0.853 nan 8.150 nan 0.000 0.490 160 K N 0.215 120.741 120.400 0.212 0.000 2.283 160 K HA 0.389 4.709 4.320 0.000 0.000 0.257 160 K C 0.087 176.715 176.600 0.047 0.000 1.066 160 K CA -0.916 55.450 56.287 0.132 0.000 0.891 160 K CB 1.606 34.204 32.500 0.163 0.000 1.438 160 K HN 0.635 nan 8.250 nan 0.000 0.464 161 K N 0.196 120.498 120.400 -0.164 0.000 2.592 161 K HA 0.208 4.528 4.320 0.000 0.000 0.241 161 K C -0.027 176.061 176.600 -0.854 0.000 1.108 161 K CA 1.571 57.588 56.287 -0.449 0.000 1.213 161 K CB -0.417 31.604 32.500 -0.799 0.000 1.607 161 K HN 0.789 nan 8.250 nan 0.000 0.509 162 G N -0.116 108.107 108.800 -0.962 0.000 2.675 162 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 162 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 162 G C -0.768 173.454 174.900 -1.130 0.000 1.215 162 G CA -0.309 43.768 45.100 -1.705 0.000 0.777 162 G HN 0.724 nan 8.290 nan 0.000 0.638 163 I N -1.787 118.526 120.570 -0.428 0.000 3.074 163 I HA 0.788 4.958 4.170 0.000 0.000 0.310 163 I C 1.161 177.468 176.117 0.317 0.000 1.153 163 I CA -0.901 60.434 61.300 0.059 0.000 0.993 163 I CB 1.562 39.580 38.000 0.029 0.000 1.237 163 I HN 1.545 nan 8.210 nan 0.000 0.443 164 A N 2.270 125.255 122.820 0.275 0.000 2.298 164 A HA -0.155 4.165 4.320 0.000 0.000 0.215 164 A C 1.941 179.649 177.584 0.206 0.000 1.193 164 A CA 1.678 53.861 52.037 0.243 0.000 0.697 164 A CB -0.729 18.363 19.000 0.154 0.000 0.774 164 A HN 0.834 nan 8.150 nan 0.000 0.492 165 K N -1.031 119.479 120.400 0.183 0.000 2.078 165 K HA 0.016 4.336 4.320 0.000 0.000 0.203 165 K C 1.835 178.544 176.600 0.181 0.000 1.043 165 K CA 0.810 57.178 56.287 0.135 0.000 0.960 165 K CB -0.072 32.477 32.500 0.081 0.000 0.761 165 K HN 0.470 nan 8.250 nan 0.000 0.448 166 E N -0.221 120.126 120.200 0.246 0.000 2.409 166 E HA -0.099 4.251 4.350 0.000 0.000 0.198 166 E C -0.375 176.498 176.600 0.455 0.000 1.024 166 E CA 0.855 57.449 56.400 0.324 0.000 0.861 166 E CB 0.142 30.058 29.700 0.361 0.000 0.788 166 E HN 0.280 nan 8.360 nan 0.000 0.521 167 H N -4.240 115.033 119.070 0.339 0.000 2.898 167 H HA 0.131 4.687 4.556 0.000 0.000 0.259 167 H C -0.272 175.158 175.328 0.170 0.000 1.324 167 H CA 0.050 56.202 56.048 0.175 0.000 1.474 167 H CB 0.402 30.157 29.762 -0.012 0.000 1.873 167 H HN -0.072 nan 8.280 nan 0.000 0.482 168 A N 2.844 125.778 122.820 0.191 0.000 1.930 168 A HA -0.105 4.215 4.320 0.000 0.000 0.215 168 A C 1.961 179.438 177.584 -0.178 0.000 1.176 168 A CA 1.245 53.291 52.037 0.015 0.000 0.632 168 A CB -0.560 18.453 19.000 0.022 0.000 0.819 168 A HN 0.692 nan 8.150 nan 0.000 0.445 169 K N -1.469 118.561 120.400 -0.617 0.000 2.448 169 K HA -0.225 4.095 4.320 0.000 0.000 0.200 169 K C 1.447 177.813 176.600 -0.390 0.000 1.045 169 K CA 1.691 57.625 56.287 -0.588 0.000 0.933 169 K CB -0.268 31.710 32.500 -0.870 0.000 0.755 169 K HN 0.654 nan 8.250 nan 0.000 0.481 170 W N 1.638 122.892 121.300 -0.077 0.000 2.601 170 W HA 0.261 4.921 4.660 0.000 0.000 0.292 170 W C 1.074 177.586 176.519 -0.011 0.000 1.153 170 W CA 0.642 57.975 57.345 -0.019 0.000 1.448 170 W CB -1.120 28.354 29.460 0.024 0.000 1.113 170 W HN 0.193 nan 8.180 nan 0.000 0.548 171 G N 2.578 111.516 108.800 0.231 0.000 2.351 171 G HA2 -0.064 3.896 3.960 0.000 0.000 0.231 171 G HA3 -0.064 3.896 3.960 0.000 0.000 0.231 171 G C -1.324 173.631 174.900 0.092 0.000 1.163 171 G CA -0.290 44.892 45.100 0.136 0.000 0.861 171 G HN 0.057 nan 8.290 nan 0.000 0.500 172 P HA 0.126 nan 4.420 nan 0.000 0.251 172 P C 1.785 179.115 177.300 0.049 0.000 1.198 172 P CA 0.765 63.901 63.100 0.059 0.000 0.847 172 P CB 0.524 32.259 31.700 0.057 0.000 1.082 173 A N 2.237 125.088 122.820 0.052 0.000 1.859 173 A HA -0.029 4.291 4.320 0.000 0.000 0.218 173 A C 2.070 179.679 177.584 0.041 0.000 1.242 173 A CA 3.511 55.577 52.037 0.049 0.000 0.661 173 A CB -1.717 17.311 19.000 0.048 0.000 0.842 173 A HN 0.335 nan 8.150 nan 0.000 0.455 174 A N -3.641 119.199 122.820 0.034 0.000 3.396 174 A HA 0.297 4.617 4.320 0.000 0.000 0.267 174 A C 1.051 178.652 177.584 0.027 0.000 1.139 174 A CA 1.945 53.998 52.037 0.027 0.000 1.115 174 A CB -1.885 17.129 19.000 0.023 0.000 1.133 174 A HN 2.783 nan 8.150 nan 0.000 0.920 175 A N -2.439 120.400 122.820 0.033 0.000 2.570 175 A HA 0.588 4.908 4.320 0.000 0.000 0.305 175 A C -0.845 176.764 177.584 0.042 0.000 0.895 175 A CA 0.131 52.188 52.037 0.033 0.000 0.591 175 A CB -0.128 18.890 19.000 0.030 0.000 1.377 175 A HN 1.650 nan 8.150 nan 0.000 0.440 176 I N 1.112 121.709 120.570 0.046 0.000 2.710 176 I HA 0.167 4.337 4.170 0.000 0.000 0.283 176 I C -0.136 176.030 176.117 0.082 0.000 1.355 176 I CA -0.277 61.060 61.300 0.062 0.000 1.094 176 I CB 1.854 39.897 38.000 0.071 0.000 1.365 176 I HN 0.843 nan 8.210 nan 0.000 0.435 177 E N 4.924 125.162 120.200 0.064 0.000 2.408 177 E HA 0.395 4.745 4.350 0.000 0.000 0.259 177 E C -1.329 175.379 176.600 0.180 0.000 1.110 177 E CA 0.261 56.707 56.400 0.078 0.000 0.929 177 E CB 1.455 31.162 29.700 0.011 0.000 0.971 177 E HN 0.310 nan 8.360 nan 0.000 0.438 178 F N 0.891 120.845 119.950 0.007 0.000 2.639 178 F HA 0.255 4.782 4.527 0.000 0.000 0.320 178 F C -0.844 175.007 175.800 0.085 0.000 1.128 178 F CA -0.263 57.775 58.000 0.063 0.000 1.037 178 F CB 1.550 40.596 39.000 0.076 0.000 1.288 178 F HN 0.519 nan 8.300 nan 0.000 0.463 179 E N 3.716 123.806 120.200 -0.183 0.000 2.432 179 E HA 0.542 4.893 4.350 0.000 0.000 0.279 179 E C -2.110 174.517 176.600 0.045 0.000 1.099 179 E CA -0.672 55.683 56.400 -0.075 0.000 0.859 179 E CB 2.727 32.368 29.700 -0.098 0.000 1.402 179 E HN 0.623 nan 8.360 nan 0.000 0.451 180 Y N -0.627 119.668 120.300 -0.008 0.000 2.786 180 Y HA 0.340 4.890 4.550 0.000 0.000 0.365 180 Y C -0.848 175.023 175.900 -0.048 0.000 1.171 180 Y CA -0.511 57.573 58.100 -0.026 0.000 1.214 180 Y CB 0.205 38.493 38.460 -0.287 0.000 1.411 180 Y HN 0.616 nan 8.280 nan 0.000 0.485 181 D N 1.851 122.381 120.400 0.216 0.000 2.689 181 D HA -0.137 4.503 4.640 0.000 0.000 0.237 181 D C -1.397 174.894 176.300 -0.014 0.000 1.148 181 D CA 1.181 55.251 54.000 0.116 0.000 0.656 181 D CB 0.024 40.918 40.800 0.157 0.000 1.050 181 D HN 0.583 nan 8.370 nan 0.000 0.426 182 P HA -0.192 nan 4.420 nan 0.000 0.218 182 P C 0.105 177.178 177.300 -0.378 0.000 1.147 182 P CA 1.440 64.326 63.100 -0.357 0.000 0.827 182 P CB -0.087 31.275 31.700 -0.564 0.000 0.778 183 W N 0.574 121.857 121.300 -0.027 0.000 2.296 183 W HA 0.335 4.995 4.660 0.000 0.000 0.316 183 W C 0.333 176.858 176.519 0.011 0.000 1.022 183 W CA -1.058 56.276 57.345 -0.019 0.000 1.324 183 W CB -0.048 29.398 29.460 -0.023 0.000 1.227 183 W HN -0.233 nan 8.180 nan 0.000 0.409 184 N N 3.500 122.338 118.700 0.230 0.000 2.309 184 N HA -0.105 4.636 4.740 0.000 0.000 0.293 184 N C 0.829 176.452 175.510 0.188 0.000 1.327 184 N CA 0.757 53.934 53.050 0.212 0.000 1.054 184 N CB 0.414 39.102 38.487 0.336 0.000 1.474 184 N HN 0.423 nan 8.380 nan 0.000 0.486 185 K N 1.704 122.175 120.400 0.118 0.000 2.284 185 K HA 0.073 4.393 4.320 0.000 0.000 0.198 185 K C 0.728 177.322 176.600 -0.011 0.000 1.048 185 K CA 0.515 56.826 56.287 0.039 0.000 0.987 185 K CB 0.383 32.874 32.500 -0.015 0.000 0.800 185 K HN 0.286 nan 8.250 nan 0.000 0.486 186 L N 1.052 122.286 121.223 0.017 0.000 2.592 186 L HA 0.118 4.458 4.340 0.000 0.000 0.227 186 L C 0.110 177.195 176.870 0.358 0.000 1.127 186 L CA 0.665 55.550 54.840 0.074 0.000 0.884 186 L CB -0.316 41.606 42.059 -0.228 0.000 1.065 186 L HN 0.033 nan 8.230 nan 0.000 0.457 187 K N 0.170 120.764 120.400 0.323 0.000 3.148 187 K HA -0.266 4.054 4.320 0.000 0.000 0.267 187 K C 0.420 177.223 176.600 0.339 0.000 0.996 187 K CA 0.414 56.904 56.287 0.340 0.000 0.737 187 K CB -1.751 30.977 32.500 0.380 0.000 1.308 187 K HN 0.558 nan 8.250 nan 0.000 0.470 188 H N -0.710 118.450 119.070 0.149 0.000 2.556 188 H HA 0.013 4.569 4.556 0.000 0.000 0.273 188 H C 0.468 175.799 175.328 0.006 0.000 1.030 188 H CA 0.409 56.521 56.048 0.106 0.000 1.156 188 H CB 0.517 30.378 29.762 0.164 0.000 1.326 188 H HN 0.255 nan 8.280 nan 0.000 0.609 189 T N -0.877 113.725 114.554 0.081 0.000 2.731 189 T HA 0.096 4.446 4.350 0.000 0.000 0.300 189 T C -1.366 173.305 174.700 -0.049 0.000 1.283 189 T CA -0.892 61.149 62.100 -0.099 0.000 1.005 189 T CB 2.728 71.364 68.868 -0.387 0.000 1.420 189 T HN 0.027 nan 8.240 nan 0.000 0.503 190 D N 0.772 121.109 120.400 -0.105 0.000 2.336 190 D HA 0.297 4.937 4.640 0.000 0.000 0.248 190 D C -1.142 175.173 176.300 0.024 0.000 1.326 190 D CA -0.345 53.672 54.000 0.028 0.000 0.973 190 D CB 0.446 41.269 40.800 0.038 0.000 1.255 190 D HN 0.366 nan 8.370 nan 0.000 0.558 191 Y N 1.000 121.335 120.300 0.057 0.000 2.712 191 Y HA 0.056 4.606 4.550 0.000 0.000 0.333 191 Y C 0.587 176.648 175.900 0.269 0.000 1.225 191 Y CA 0.005 58.188 58.100 0.138 0.000 1.499 191 Y CB 0.479 39.010 38.460 0.118 0.000 1.288 191 Y HN 0.359 nan 8.280 nan 0.000 0.575 192 W N 6.795 128.366 121.300 0.451 0.000 2.351 192 W HA 0.437 5.097 4.660 0.000 0.000 0.311 192 W C -1.233 175.453 176.519 0.279 0.000 1.168 192 W CA -0.705 56.756 57.345 0.192 0.000 1.200 192 W CB 0.318 29.907 29.460 0.214 0.000 1.221 192 W HN 0.471 nan 8.180 nan 0.000 0.519 193 Y N 1.727 121.829 120.300 -0.331 0.000 2.889 193 Y HA 0.590 5.140 4.550 0.000 0.000 0.317 193 Y C 0.127 175.632 175.900 -0.658 0.000 1.414 193 Y CA -1.630 56.267 58.100 -0.338 0.000 1.091 193 Y CB 0.883 39.305 38.460 -0.064 0.000 1.358 193 Y HN 0.454 nan 8.280 nan 0.000 0.487 194 E N -1.316 118.895 120.200 0.020 0.000 2.505 194 E HA 0.176 4.526 4.350 0.000 0.000 0.212 194 E C 0.371 176.957 176.600 -0.023 0.000 0.825 194 E CA 0.503 56.860 56.400 -0.071 0.000 1.333 194 E CB 0.953 30.595 29.700 -0.096 0.000 1.319 194 E HN 0.773 nan 8.360 nan 0.000 0.658 195 Q N -0.770 118.965 119.800 -0.108 0.000 2.452 195 Q HA 0.146 4.487 4.340 0.000 0.000 0.190 195 Q C -0.802 174.938 176.000 -0.434 0.000 0.710 195 Q CA 0.076 55.742 55.803 -0.229 0.000 0.917 195 Q CB 1.481 30.145 28.738 -0.124 0.000 1.282 195 Q HN -0.132 nan 8.270 nan 0.000 0.447 196 D N -0.290 119.923 120.400 -0.311 0.000 2.890 196 D HA 0.157 4.798 4.640 0.000 0.000 0.233 196 D C 0.366 176.620 176.300 -0.077 0.000 1.306 196 D CA 0.261 54.092 54.000 -0.281 0.000 0.929 196 D CB 1.753 42.464 40.800 -0.148 0.000 1.512 196 D HN 0.178 nan 8.370 nan 0.000 0.568 197 S N 3.158 118.870 115.700 0.020 0.000 2.378 197 S HA -0.247 4.223 4.470 0.000 0.000 0.221 197 S C 2.192 176.882 174.600 0.151 0.000 1.037 197 S CA 1.483 59.847 58.200 0.273 0.000 1.069 197 S CB -0.754 62.620 63.200 0.291 0.000 1.006 197 S HN 0.602 nan 8.310 nan 0.000 0.423 198 A N 2.867 125.715 122.820 0.047 0.000 1.920 198 A HA -0.376 3.944 4.320 0.000 0.000 0.229 198 A C 2.215 179.843 177.584 0.073 0.000 1.516 198 A CA 2.833 54.895 52.037 0.041 0.000 0.714 198 A CB -1.238 17.778 19.000 0.026 0.000 0.845 198 A HN 0.759 nan 8.150 nan 0.000 0.493 199 K N -1.156 119.275 120.400 0.052 0.000 2.007 199 K HA -0.090 4.230 4.320 0.000 0.000 0.206 199 K C 2.045 178.680 176.600 0.059 0.000 1.047 199 K CA 1.505 57.819 56.287 0.046 0.000 0.937 199 K CB -0.229 32.280 32.500 0.014 0.000 0.718 199 K HN 0.659 nan 8.250 nan 0.000 0.438 200 E N -0.249 119.986 120.200 0.058 0.000 2.204 200 E HA -0.131 4.219 4.350 0.000 0.000 0.194 200 E C -0.135 176.468 176.600 0.005 0.000 0.989 200 E CA 0.723 57.130 56.400 0.011 0.000 0.824 200 E CB 0.061 29.754 29.700 -0.012 0.000 0.756 200 E HN 0.278 nan 8.360 nan 0.000 0.477 201 W N 1.835 123.184 121.300 0.082 0.000 2.289 201 W HA 0.251 4.911 4.660 0.000 0.000 0.342 201 W C -1.986 174.551 176.519 0.030 0.000 0.958 201 W CA -2.596 54.809 57.345 0.100 0.000 1.492 201 W CB 0.747 30.291 29.460 0.139 0.000 1.336 201 W HN -0.090 nan 8.180 nan 0.000 0.371 202 P HA -0.203 nan 4.420 nan 0.000 0.274 202 P C -0.421 176.937 177.300 0.096 0.000 1.209 202 P CA 0.565 63.765 63.100 0.168 0.000 0.790 202 P CB 0.620 32.411 31.700 0.150 0.000 0.834 203 Q N 0.281 120.085 119.800 0.006 0.000 2.226 203 Q HA 0.477 4.817 4.340 0.000 0.000 0.256 203 Q C -0.513 175.401 176.000 -0.144 0.000 0.962 203 Q CA -0.735 54.996 55.803 -0.121 0.000 0.887 203 Q CB 0.976 29.654 28.738 -0.100 0.000 1.282 203 Q HN 0.565 nan 8.270 nan 0.000 0.449 204 S N 1.140 116.679 115.700 -0.268 0.000 2.525 204 S HA 0.242 4.712 4.470 0.000 0.000 0.290 204 S C 0.551 175.015 174.600 -0.227 0.000 1.152 204 S CA -0.787 57.271 58.200 -0.237 0.000 1.072 204 S CB 1.692 64.707 63.200 -0.308 0.000 1.027 204 S HN 0.844 nan 8.310 nan 0.000 0.500 205 K N 1.753 122.063 120.400 -0.151 0.000 2.218 205 K HA -0.115 4.205 4.320 0.000 0.000 0.205 205 K C 0.787 177.320 176.600 -0.112 0.000 1.046 205 K CA 1.285 57.519 56.287 -0.088 0.000 0.933 205 K CB -0.267 32.203 32.500 -0.049 0.000 0.728 205 K HN 0.636 nan 8.250 nan 0.000 0.454 206 N N 0.377 118.903 118.700 -0.290 0.000 2.421 206 N HA -0.036 4.705 4.740 0.000 0.000 0.201 206 N C 0.780 176.029 175.510 -0.436 0.000 1.198 206 N CA 0.248 53.004 53.050 -0.490 0.000 0.838 206 N CB -0.005 37.885 38.487 -0.995 0.000 1.011 206 N HN 0.292 nan 8.380 nan 0.000 0.463 207 C N 0.601 119.706 119.300 -0.324 0.000 2.505 207 C HA 0.019 4.479 4.460 0.000 0.000 0.279 207 C C 2.359 177.445 174.990 0.160 0.000 1.316 207 C CA 0.098 58.891 59.018 -0.375 0.000 1.720 207 C CB -0.355 26.956 27.740 -0.716 0.000 2.050 207 C HN 0.506 nan 8.230 nan 0.000 0.493 208 E N 0.399 120.704 120.200 0.176 0.000 2.037 208 E HA -0.290 4.060 4.350 0.000 0.000 0.214 208 E C 1.544 178.268 176.600 0.207 0.000 1.041 208 E CA 1.990 58.501 56.400 0.185 0.000 0.872 208 E CB -0.547 29.195 29.700 0.071 0.000 0.785 208 E HN 0.716 nan 8.360 nan 0.000 0.476 209 Y N 0.841 121.202 120.300 0.102 0.000 2.723 209 Y HA -0.091 4.459 4.550 0.000 0.000 0.286 209 Y C 0.622 176.630 175.900 0.180 0.000 1.159 209 Y CA 0.800 58.990 58.100 0.151 0.000 1.442 209 Y CB -0.352 38.245 38.460 0.227 0.000 0.959 209 Y HN 0.073 nan 8.280 nan 0.000 0.581 210 E N -0.036 120.365 120.200 0.334 0.000 2.275 210 E HA 0.144 4.494 4.350 0.000 0.000 0.270 210 E C -1.238 175.528 176.600 0.277 0.000 0.882 210 E CA -0.820 55.754 56.400 0.291 0.000 0.758 210 E CB 1.079 30.977 29.700 0.332 0.000 1.195 210 E HN -0.043 nan 8.360 nan 0.000 0.419 211 D N 4.568 125.048 120.400 0.134 0.000 2.493 211 D HA 0.072 4.712 4.640 0.000 0.000 0.240 211 D C -2.059 174.166 176.300 -0.125 0.000 1.142 211 D CA -0.783 53.227 54.000 0.018 0.000 0.872 211 D CB 0.738 41.522 40.800 -0.026 0.000 1.173 211 D HN 0.234 nan 8.370 nan 0.000 0.467 212 P HA -0.024 nan 4.420 nan 0.000 0.273 212 P C -1.505 175.454 177.300 -0.569 0.000 1.252 212 P CA -0.585 61.973 63.100 -0.903 0.000 0.809 212 P CB -0.072 31.168 31.700 -0.767 0.000 1.017 213 P HA -0.214 nan 4.420 nan 0.000 0.198 213 P C -0.477 176.704 177.300 -0.198 0.000 1.043 213 P CA 1.396 64.320 63.100 -0.294 0.000 0.892 213 P CB -0.095 31.454 31.700 -0.251 0.000 0.701 214 N N -0.836 117.762 118.700 -0.171 0.000 3.894 214 N HA -0.071 4.669 4.740 0.000 0.000 0.270 214 N C 0.547 176.008 175.510 -0.081 0.000 0.990 214 N CA 0.448 53.426 53.050 -0.119 0.000 0.681 214 N CB -1.216 37.206 38.487 -0.108 0.000 1.331 214 N HN 0.300 nan 8.380 nan 0.000 0.612 215 E N 0.661 120.819 120.200 -0.070 0.000 2.235 215 E HA -0.347 4.003 4.350 0.000 0.000 0.232 215 E C 1.852 178.439 176.600 -0.022 0.000 0.881 215 E CA 2.264 58.641 56.400 -0.038 0.000 0.915 215 E CB -0.722 28.957 29.700 -0.034 0.000 0.933 215 E HN 0.627 nan 8.360 nan 0.000 0.555 216 G N 2.248 111.037 108.800 -0.019 0.000 2.960 216 G HA2 -0.391 3.569 3.960 0.000 0.000 0.269 216 G HA3 -0.391 3.569 3.960 0.000 0.000 0.269 216 G C 0.255 175.153 174.900 -0.003 0.000 1.073 216 G CA 1.483 46.577 45.100 -0.010 0.000 0.743 216 G HN 0.414 nan 8.290 nan 0.000 0.661 217 D N 2.263 122.652 120.400 -0.018 0.000 2.795 217 D HA 0.083 4.723 4.640 0.000 0.000 0.221 217 D C -1.418 174.886 176.300 0.006 0.000 1.108 217 D CA 0.120 54.107 54.000 -0.021 0.000 0.832 217 D CB 0.351 41.121 40.800 -0.050 0.000 1.183 217 D HN 0.170 nan 8.370 nan 0.000 0.503 218 P HA 0.136 nan 4.420 nan 0.000 0.293 218 P C -0.283 177.070 177.300 0.089 0.000 1.298 218 P CA -0.567 62.576 63.100 0.072 0.000 0.757 218 P CB 0.396 32.138 31.700 0.070 0.000 1.262 219 F N 0.687 120.659 119.950 0.035 0.000 2.420 219 F HA 0.178 4.705 4.527 0.000 0.000 0.352 219 F C 0.377 176.167 175.800 -0.017 0.000 1.108 219 F CA -0.441 57.586 58.000 0.044 0.000 1.162 219 F CB 0.167 39.229 39.000 0.104 0.000 1.118 219 F HN 0.077 nan 8.300 nan 0.000 0.510 220 D N 5.824 125.747 120.400 -0.794 0.000 2.325 220 D HA 0.006 4.646 4.640 0.000 0.000 0.251 220 D C 0.221 176.086 176.300 -0.726 0.000 1.196 220 D CA 0.107 53.700 54.000 -0.678 0.000 0.866 220 D CB 0.504 41.006 40.800 -0.497 0.000 1.101 220 D HN 0.611 nan 8.370 nan 0.000 0.476 221 Y N 2.286 122.533 120.300 -0.088 0.000 2.522 221 Y HA 0.311 4.861 4.550 0.000 0.000 0.277 221 Y C 1.724 177.672 175.900 0.081 0.000 1.104 221 Y CA 0.016 58.214 58.100 0.164 0.000 1.260 221 Y CB -0.232 38.420 38.460 0.320 0.000 1.151 221 Y HN 0.123 nan 8.280 nan 0.000 0.539 222 K N 1.421 121.883 120.400 0.104 0.000 2.555 222 K HA 0.277 4.597 4.320 0.000 0.000 0.193 222 K C 0.372 176.988 176.600 0.026 0.000 1.032 222 K CA 0.345 56.708 56.287 0.127 0.000 1.004 222 K CB -0.121 32.422 32.500 0.072 0.000 0.804 222 K HN 0.345 nan 8.250 nan 0.000 0.496 223 A N 1.676 124.475 122.820 -0.036 0.000 2.404 223 A HA 0.080 4.400 4.320 0.000 0.000 0.273 223 A C 0.378 177.957 177.584 -0.009 0.000 1.144 223 A CA -0.211 51.789 52.037 -0.062 0.000 0.806 223 A CB 0.372 19.285 19.000 -0.144 0.000 1.080 223 A HN 0.181 nan 8.150 nan 0.000 0.509 224 Q N 1.209 121.002 119.800 -0.013 0.000 3.076 224 Q HA 0.646 4.986 4.340 0.000 0.000 0.212 224 Q C -0.049 175.914 176.000 -0.061 0.000 1.168 224 Q CA -0.069 55.737 55.803 0.006 0.000 0.333 224 Q CB 0.609 29.363 28.738 0.027 0.000 5.777 224 Q HN 0.907 nan 8.270 nan 0.000 0.315 225 A N 1.741 124.517 122.820 -0.073 0.000 2.855 225 A HA 0.306 4.626 4.320 0.000 0.000 0.313 225 A C -1.398 176.037 177.584 -0.248 0.000 1.173 225 A CA -0.606 51.299 52.037 -0.220 0.000 0.753 225 A CB 0.322 19.144 19.000 -0.297 0.000 1.200 225 A HN 0.340 nan 8.150 nan 0.000 0.442 226 D N 1.391 121.645 120.400 -0.242 0.000 2.193 226 D HA 0.613 5.253 4.640 0.000 0.000 0.249 226 D C -0.260 175.781 176.300 -0.432 0.000 1.034 226 D CA 0.917 54.804 54.000 -0.188 0.000 0.902 226 D CB 1.441 42.185 40.800 -0.092 0.000 1.182 226 D HN 0.533 nan 8.370 nan 0.000 0.436 227 T N 0.664 114.989 114.554 -0.380 0.000 0.630 227 T HA -0.124 4.226 4.350 0.000 0.000 0.765 227 T C -1.070 173.052 174.700 -0.964 0.000 0.991 227 T CA -0.118 61.680 62.100 -0.503 0.000 4.032 227 T CB -1.223 67.406 68.868 -0.400 0.000 2.278 227 T HN 0.278 nan 8.240 nan 0.000 0.395 228 F N 2.124 121.798 119.950 -0.460 0.000 2.581 228 F HA 0.540 5.067 4.527 0.000 0.000 0.311 228 F C -0.309 175.113 175.800 -0.629 0.000 1.113 228 F CA -1.245 56.467 58.000 -0.481 0.000 0.935 228 F CB 1.369 40.107 39.000 -0.437 0.000 1.232 228 F HN 0.520 nan 8.300 nan 0.000 0.445 229 Y N 3.221 123.397 120.300 -0.206 0.000 2.888 229 Y HA 0.437 4.987 4.550 0.000 0.000 0.341 229 Y C 0.630 176.325 175.900 -0.342 0.000 1.241 229 Y CA -0.851 57.088 58.100 -0.268 0.000 1.440 229 Y CB -0.143 38.166 38.460 -0.253 0.000 1.517 229 Y HN 0.519 nan 8.280 nan 0.000 0.518 230 M N 1.013 120.365 119.600 -0.414 0.000 1.703 230 M HA 0.094 4.574 4.480 0.000 0.000 0.141 230 M C 0.232 176.274 176.300 -0.431 0.000 1.136 230 M CA 0.361 55.397 55.300 -0.441 0.000 0.771 230 M CB 0.207 32.425 32.600 -0.636 0.000 0.942 230 M HN 0.564 nan 8.290 nan 0.000 0.416 231 N N -0.636 117.857 118.700 -0.346 0.000 4.121 231 N HA 0.068 4.808 4.740 0.000 0.000 0.134 231 N C -2.113 173.391 175.510 -0.010 0.000 1.370 231 N CA -0.149 52.811 53.050 -0.150 0.000 1.272 231 N CB -0.045 38.397 38.487 -0.076 0.000 1.726 231 N HN 0.284 nan 8.380 nan 0.000 0.750 232 V N 1.822 121.782 119.914 0.077 0.000 2.450 232 V HA 0.128 4.248 4.120 0.000 0.000 0.281 232 V C 1.260 177.411 176.094 0.094 0.000 1.019 232 V CA 0.256 62.628 62.300 0.121 0.000 1.062 232 V CB 0.519 32.462 31.823 0.201 0.000 0.979 232 V HN 0.559 nan 8.190 nan 0.000 0.477 233 E N 2.541 122.781 120.200 0.067 0.000 4.034 233 E HA 0.603 4.953 4.350 0.000 0.000 0.297 233 E C 0.052 176.685 176.600 0.055 0.000 1.372 233 E CA -0.126 56.306 56.400 0.054 0.000 1.555 233 E CB 1.365 31.089 29.700 0.041 0.000 1.488 233 E HN 0.713 nan 8.360 nan 0.000 0.782 234 S N -1.725 114.001 115.700 0.044 0.000 2.622 234 S HA 0.167 4.637 4.470 0.000 0.000 0.275 234 S C -0.054 174.565 174.600 0.032 0.000 1.112 234 S CA -0.521 57.704 58.200 0.041 0.000 0.837 234 S CB 0.944 64.170 63.200 0.043 0.000 1.082 234 S HN 0.174 nan 8.310 nan 0.000 0.456 235 V N 1.828 121.760 119.914 0.030 0.000 2.436 235 V HA 0.475 4.595 4.120 0.000 0.000 0.240 235 V C 2.046 178.154 176.094 0.023 0.000 1.040 235 V CA 1.305 63.619 62.300 0.023 0.000 1.052 235 V CB -0.269 31.566 31.823 0.021 0.000 0.707 235 V HN 1.544 nan 8.190 nan 0.000 0.469 236 G N -0.277 108.539 108.800 0.027 0.000 3.302 236 G HA2 -0.220 3.741 3.960 0.000 0.000 0.216 236 G HA3 -0.220 3.741 3.960 0.000 0.000 0.216 236 G C 1.187 176.104 174.900 0.029 0.000 1.008 236 G CA 0.789 45.904 45.100 0.025 0.000 0.852 236 G HN 0.514 nan 8.290 nan 0.000 0.485 237 S N -0.058 115.662 115.700 0.033 0.000 2.428 237 S HA 0.078 4.548 4.470 0.000 0.000 0.240 237 S C 0.971 175.592 174.600 0.035 0.000 1.036 237 S CA 1.380 59.604 58.200 0.039 0.000 1.009 237 S CB 0.029 63.259 63.200 0.049 0.000 0.803 237 S HN 0.638 nan 8.310 nan 0.000 0.486 238 I N 0.793 121.382 120.570 0.032 0.000 2.802 238 I HA 0.399 4.569 4.170 0.000 0.000 0.298 238 I C -3.050 173.083 176.117 0.027 0.000 1.176 238 I CA -2.810 58.506 61.300 0.027 0.000 1.025 238 I CB 2.612 40.629 38.000 0.028 0.000 1.243 238 I HN -0.151 nan 8.210 nan 0.000 0.424 239 P HA 0.080 nan 4.420 nan 0.000 0.276 239 P C 1.055 178.371 177.300 0.027 0.000 1.243 239 P CA -0.316 62.797 63.100 0.022 0.000 0.768 239 P CB 0.758 32.468 31.700 0.015 0.000 0.856 240 V N 2.253 122.188 119.914 0.035 0.000 2.402 240 V HA -0.373 3.747 4.120 0.000 0.000 0.264 240 V C 1.898 178.020 176.094 0.047 0.000 1.112 240 V CA 2.441 64.770 62.300 0.049 0.000 1.110 240 V CB -1.480 30.378 31.823 0.058 0.000 0.689 240 V HN 0.593 nan 8.190 nan 0.000 0.459 241 D N 0.126 120.542 120.400 0.027 0.000 2.077 241 D HA -0.227 4.413 4.640 0.000 0.000 0.196 241 D C 2.022 178.324 176.300 0.003 0.000 0.986 241 D CA 1.678 55.682 54.000 0.006 0.000 0.829 241 D CB -0.637 40.160 40.800 -0.006 0.000 0.983 241 D HN 0.468 nan 8.370 nan 0.000 0.453 242 Q N 0.424 120.228 119.800 0.007 0.000 2.135 242 Q HA -0.052 4.289 4.340 0.000 0.000 0.204 242 Q C 2.610 178.620 176.000 0.017 0.000 0.981 242 Q CA 0.678 56.484 55.803 0.006 0.000 0.856 242 Q CB -0.567 28.175 28.738 0.007 0.000 0.902 242 Q HN 0.307 nan 8.270 nan 0.000 0.425 243 V N 0.626 120.558 119.914 0.030 0.000 3.140 243 V HA -0.141 3.979 4.120 0.000 0.000 0.269 243 V C 1.949 178.075 176.094 0.055 0.000 1.149 243 V CA 1.075 63.401 62.300 0.044 0.000 1.162 243 V CB -0.285 31.571 31.823 0.055 0.000 0.756 243 V HN 0.090 nan 8.190 nan 0.000 0.523 244 V N -2.117 117.822 119.914 0.041 0.000 3.484 244 V HA 0.094 4.214 4.120 0.000 0.000 0.252 244 V C 1.899 177.991 176.094 -0.003 0.000 1.282 244 V CA 0.647 62.971 62.300 0.040 0.000 1.104 244 V CB 1.121 32.960 31.823 0.026 0.000 0.868 244 V HN 0.330 nan 8.190 nan 0.000 0.457 245 V N 0.490 120.395 119.914 -0.014 0.000 2.283 245 V HA -0.088 4.032 4.120 0.000 0.000 0.239 245 V C 2.472 178.561 176.094 -0.009 0.000 1.035 245 V CA 1.672 63.958 62.300 -0.024 0.000 1.018 245 V CB -0.741 31.067 31.823 -0.025 0.000 0.658 245 V HN 0.379 nan 8.190 nan 0.000 0.459 246 R N 0.669 121.169 120.500 -0.001 0.000 2.170 246 R HA -0.146 4.194 4.340 0.000 0.000 0.242 246 R C 2.309 178.614 176.300 0.009 0.000 1.145 246 R CA 1.414 57.516 56.100 0.003 0.000 0.984 246 R CB -0.862 29.441 30.300 0.005 0.000 0.869 246 R HN 0.625 nan 8.270 nan 0.000 0.455 247 G N 1.955 110.764 108.800 0.015 0.000 2.604 247 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 247 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 247 G C 1.362 176.270 174.900 0.013 0.000 1.265 247 G CA 0.890 46.004 45.100 0.022 0.000 0.804 247 G HN 0.213 nan 8.290 nan 0.000 0.579 248 I N 1.297 121.871 120.570 0.007 0.000 2.597 248 I HA -0.165 4.005 4.170 0.000 0.000 0.262 248 I C 2.167 178.282 176.117 -0.004 0.000 1.194 248 I CA 1.434 62.733 61.300 -0.002 0.000 1.437 248 I CB -0.280 37.710 38.000 -0.016 0.000 1.096 248 I HN 0.211 nan 8.210 nan 0.000 0.451 249 D N 0.632 121.030 120.400 -0.002 0.000 2.154 249 D HA -0.113 4.527 4.640 0.000 0.000 0.211 249 D C 2.128 178.429 176.300 0.003 0.000 0.977 249 D CA 1.691 55.690 54.000 -0.001 0.000 0.869 249 D CB -0.119 40.680 40.800 -0.002 0.000 1.022 249 D HN 0.078 nan 8.370 nan 0.000 0.461 250 T N 1.132 115.690 114.554 0.007 0.000 2.635 250 T HA -0.201 4.149 4.350 0.000 0.000 0.267 250 T C 1.846 176.550 174.700 0.008 0.000 1.040 250 T CA 1.530 63.637 62.100 0.011 0.000 1.156 250 T CB -0.636 68.242 68.868 0.016 0.000 0.863 250 T HN 0.121 nan 8.240 nan 0.000 0.430 251 L N 1.365 122.592 121.223 0.006 0.000 2.021 251 L HA -0.205 4.135 4.340 0.000 0.000 0.215 251 L C 2.551 179.421 176.870 0.000 0.000 1.074 251 L CA 2.083 56.925 54.840 0.002 0.000 0.760 251 L CB -1.083 40.977 42.059 0.001 0.000 0.889 251 L HN 0.346 nan 8.230 nan 0.000 0.433 252 Q N -0.725 119.075 119.800 -0.000 0.000 2.096 252 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 252 Q C 2.274 178.274 176.000 -0.001 0.000 0.982 252 Q CA 2.100 57.902 55.803 -0.002 0.000 0.850 252 Q CB -0.092 28.644 28.738 -0.003 0.000 0.901 252 Q HN 0.571 nan 8.270 nan 0.000 0.422 253 K N 0.195 120.596 120.400 0.002 0.000 2.063 253 K HA -0.166 4.154 4.320 0.000 0.000 0.208 253 K C 2.168 178.768 176.600 0.000 0.000 1.048 253 K CA 1.581 57.870 56.287 0.003 0.000 0.928 253 K CB 0.012 32.516 32.500 0.007 0.000 0.713 253 K HN 0.174 nan 8.250 nan 0.000 0.442 254 K N 0.528 120.928 120.400 -0.000 0.000 1.969 254 K HA -0.134 4.186 4.320 0.000 0.000 0.216 254 K C 1.902 178.499 176.600 -0.004 0.000 1.048 254 K CA 1.661 57.946 56.287 -0.003 0.000 0.948 254 K CB -0.441 32.057 32.500 -0.003 0.000 0.726 254 K HN -0.080 nan 8.250 nan 0.000 0.442 255 V N 1.358 121.270 119.914 -0.004 0.000 2.876 255 V HA -0.293 3.827 4.120 0.000 0.000 0.265 255 V C 2.047 178.139 176.094 -0.003 0.000 1.135 255 V CA 1.921 64.219 62.300 -0.004 0.000 1.152 255 V CB -1.128 30.693 31.823 -0.003 0.000 0.727 255 V HN 0.409 nan 8.190 nan 0.000 0.511 256 A N 0.607 123.425 122.820 -0.003 0.000 1.901 256 A HA -0.025 4.296 4.320 0.000 0.000 0.210 256 A C 2.312 179.894 177.584 -0.004 0.000 1.208 256 A CA 1.022 53.058 52.037 -0.002 0.000 0.644 256 A CB -0.526 18.473 19.000 -0.001 0.000 0.863 256 A HN 0.658 nan 8.150 nan 0.000 0.454 257 S N -0.460 115.237 115.700 -0.005 0.000 2.584 257 S HA -0.024 4.446 4.470 0.000 0.000 0.240 257 S C 1.197 175.793 174.600 -0.008 0.000 0.975 257 S CA 1.165 59.361 58.200 -0.007 0.000 0.949 257 S CB -0.504 62.689 63.200 -0.010 0.000 0.761 257 S HN 0.250 nan 8.310 nan 0.000 0.536 258 I N -0.175 120.391 120.570 -0.006 0.000 2.927 258 I HA 0.276 4.446 4.170 0.000 0.000 0.268 258 I C 1.887 178.001 176.117 -0.005 0.000 1.153 258 I CA 0.244 61.540 61.300 -0.006 0.000 1.459 258 I CB -0.515 37.482 38.000 -0.006 0.000 1.149 258 I HN 0.236 nan 8.210 nan 0.000 0.443 259 L N -0.273 120.948 121.223 -0.004 0.000 2.072 259 L HA -0.098 4.242 4.340 0.000 0.000 0.205 259 L C 2.289 179.157 176.870 -0.003 0.000 1.079 259 L CA 1.417 56.255 54.840 -0.003 0.000 0.752 259 L CB -0.843 41.215 42.059 -0.002 0.000 0.906 259 L HN 0.195 nan 8.230 nan 0.000 0.436 260 L N -0.531 120.690 121.223 -0.003 0.000 2.083 260 L HA -0.120 4.220 4.340 0.000 0.000 0.209 260 L C 2.390 179.257 176.870 -0.004 0.000 1.083 260 L CA 2.087 56.925 54.840 -0.003 0.000 0.752 260 L CB -0.888 41.169 42.059 -0.004 0.000 0.899 260 L HN 0.192 nan 8.230 nan 0.000 0.433 261 A N -0.910 121.907 122.820 -0.006 0.000 1.930 261 A HA -0.045 4.275 4.320 0.000 0.000 0.215 261 A C 2.230 179.810 177.584 -0.005 0.000 1.176 261 A CA 1.251 53.284 52.037 -0.007 0.000 0.632 261 A CB -0.756 18.238 19.000 -0.009 0.000 0.819 261 A HN 0.453 nan 8.150 nan 0.000 0.445 262 L N -0.393 120.827 121.223 -0.004 0.000 2.349 262 L HA -0.153 4.187 4.340 0.000 0.000 0.220 262 L C 2.483 179.351 176.870 -0.003 0.000 1.130 262 L CA 1.482 56.320 54.840 -0.004 0.000 0.791 262 L CB -0.453 41.605 42.059 -0.003 0.000 0.918 262 L HN 0.397 nan 8.230 nan 0.000 0.444 263 T N -1.244 113.308 114.554 -0.003 0.000 2.837 263 T HA -0.131 4.219 4.350 0.000 0.000 0.248 263 T C 1.546 176.244 174.700 -0.002 0.000 1.033 263 T CA 0.677 62.776 62.100 -0.002 0.000 1.150 263 T CB -0.034 68.833 68.868 -0.002 0.000 0.865 263 T HN 0.342 nan 8.240 nan 0.000 0.425 264 Q N 0.519 120.317 119.800 -0.003 0.000 2.576 264 Q HA 0.069 4.409 4.340 0.000 0.000 0.218 264 Q C 1.633 177.631 176.000 -0.003 0.000 0.983 264 Q CA 0.694 56.495 55.803 -0.003 0.000 0.920 264 Q CB -0.274 28.461 28.738 -0.004 0.000 0.973 264 Q HN 0.458 nan 8.270 nan 0.000 0.528 265 M N -0.921 118.677 119.600 -0.003 0.000 2.292 265 M HA 0.051 4.531 4.480 0.000 0.000 0.286 265 M C 0.227 176.525 176.300 -0.003 0.000 1.002 265 M CA 0.202 55.500 55.300 -0.003 0.000 1.029 265 M CB 0.813 33.410 32.600 -0.004 0.000 1.537 265 M HN -0.066 nan 8.290 nan 0.000 0.543 266 D N 0.307 120.706 120.400 -0.002 0.000 2.305 266 D HA -0.044 4.596 4.640 0.000 0.000 0.206 266 D C 1.657 177.956 176.300 -0.001 0.000 0.974 266 D CA 0.789 54.788 54.000 -0.002 0.000 0.871 266 D CB 0.285 41.084 40.800 -0.001 0.000 0.947 266 D HN 0.334 nan 8.370 nan 0.000 0.516 267 Q N 0.641 120.440 119.800 -0.001 0.000 2.364 267 Q HA -0.027 4.313 4.340 0.000 0.000 0.209 267 Q C 0.067 176.066 176.000 -0.001 0.000 0.977 267 Q CA 0.946 56.749 55.803 -0.001 0.000 0.885 267 Q CB 0.260 28.997 28.738 -0.001 0.000 0.941 267 Q HN 0.466 nan 8.270 nan 0.000 0.464 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683