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 2al2_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAXT GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAD IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKDVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGXXX XXALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.054 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 V N 2.389 122.350 119.914 0.079 0.000 2.455 2 V HA 0.385 4.500 4.120 -0.008 0.000 0.273 2 V C 0.987 177.144 176.094 0.105 0.000 1.045 2 V CA 0.647 63.024 62.300 0.128 0.000 0.976 2 V CB 1.020 32.999 31.823 0.259 0.000 0.993 2 V HN 0.944 nan 8.190 nan 0.000 0.475 3 S N 3.309 119.060 115.700 0.085 0.000 2.526 3 S HA 0.243 4.708 4.470 -0.008 0.000 0.220 3 S C 0.432 175.070 174.600 0.063 0.000 1.017 3 S CA -0.041 58.197 58.200 0.063 0.000 0.930 3 S CB 0.179 63.405 63.200 0.044 0.000 0.856 3 S HN 0.760 nan 8.310 nan 0.000 0.497 4 K N 1.109 121.552 120.400 0.071 0.000 2.557 4 K HA 0.489 4.805 4.320 -0.008 0.000 0.261 4 K C -2.108 174.528 176.600 0.059 0.000 0.932 4 K CA -0.343 55.984 56.287 0.067 0.000 0.829 4 K CB 1.932 34.459 32.500 0.046 0.000 1.358 4 K HN -0.101 nan 8.250 nan 0.000 0.430 5 V N 3.932 123.880 119.914 0.057 0.000 2.540 5 V HA 0.510 4.625 4.120 -0.008 0.000 0.302 5 V C -1.292 174.865 176.094 0.105 0.000 1.035 5 V CA -0.777 61.532 62.300 0.015 0.000 0.873 5 V CB 1.319 33.073 31.823 -0.114 0.000 0.992 5 V HN 0.756 nan 8.190 nan 0.000 0.428 6 Y N 3.223 123.495 120.300 -0.046 0.000 2.504 6 Y HA 0.811 5.358 4.550 -0.006 0.000 0.344 6 Y C -0.424 175.453 175.900 -0.038 0.000 1.023 6 Y CA -0.573 57.509 58.100 -0.031 0.000 1.020 6 Y CB 2.029 40.478 38.460 -0.019 0.000 1.282 6 Y HN 0.807 nan 8.280 nan 0.000 0.454 7 A N 5.969 128.309 122.820 -0.801 0.000 2.435 7 A HA 0.923 5.239 4.320 -0.008 0.000 0.304 7 A C -1.381 175.722 177.584 -0.802 0.000 1.064 7 A CA -0.985 50.699 52.037 -0.587 0.000 0.727 7 A CB 1.550 20.355 19.000 -0.325 0.000 1.284 7 A HN 0.890 nan 8.150 nan 0.000 0.415 8 R N 0.314 120.572 120.500 -0.403 0.000 2.867 8 R HA 0.774 5.110 4.340 -0.008 0.000 0.268 8 R C -0.937 175.253 176.300 -0.182 0.000 1.014 8 R CA -0.589 55.370 56.100 -0.236 0.000 0.946 8 R CB 1.390 31.667 30.300 -0.038 0.000 1.208 8 R HN 0.425 nan 8.270 nan 0.000 0.477 9 S N 0.647 116.241 115.700 -0.177 0.000 2.548 9 S HA 0.385 4.850 4.470 -0.008 0.000 0.277 9 S C 0.255 174.733 174.600 -0.203 0.000 1.315 9 S CA -0.560 57.477 58.200 -0.271 0.000 1.050 9 S CB 1.109 64.059 63.200 -0.416 0.000 0.918 9 S HN 0.479 nan 8.310 nan 0.000 0.497 10 V N 1.092 120.862 119.914 -0.241 0.000 3.119 10 V HA 0.726 4.841 4.120 -0.008 0.000 0.311 10 V C -1.806 174.119 176.094 -0.283 0.000 1.259 10 V CA -1.082 61.140 62.300 -0.131 0.000 1.067 10 V CB 0.891 32.717 31.823 0.005 0.000 1.123 10 V HN 0.692 nan 8.190 nan 0.000 0.463 11 Y N 0.950 121.225 120.300 -0.043 0.000 2.393 11 Y HA 0.642 5.186 4.550 -0.009 0.000 0.341 11 Y C 0.105 175.992 175.900 -0.022 0.000 0.988 11 Y CA -0.605 57.471 58.100 -0.039 0.000 1.078 11 Y CB 1.388 39.853 38.460 0.007 0.000 1.203 11 Y HN 0.970 nan 8.280 nan 0.000 0.453 12 D N -0.942 119.516 120.400 0.098 0.000 2.478 12 D HA 0.093 4.728 4.640 -0.008 0.000 0.269 12 D C 1.038 177.391 176.300 0.088 0.000 1.232 12 D CA -0.322 53.716 54.000 0.063 0.000 1.059 12 D CB 0.396 41.206 40.800 0.016 0.000 1.104 12 D HN 0.418 nan 8.370 nan 0.000 0.566 13 S N -1.098 114.640 115.700 0.063 0.000 2.493 13 S HA -0.175 4.290 4.470 -0.008 0.000 0.243 13 S C 1.415 176.051 174.600 0.061 0.000 0.991 13 S CA 0.578 58.814 58.200 0.061 0.000 0.957 13 S CB -0.432 62.799 63.200 0.053 0.000 0.756 13 S HN 0.502 nan 8.310 nan 0.000 0.521 14 R N 0.322 120.860 120.500 0.063 0.000 2.397 14 R HA 0.282 4.618 4.340 -0.008 0.000 0.241 14 R C 1.301 177.657 176.300 0.093 0.000 0.914 14 R CA 0.395 56.533 56.100 0.064 0.000 1.071 14 R CB 0.237 30.566 30.300 0.048 0.000 1.116 14 R HN 0.548 nan 8.270 nan 0.000 0.524 15 G N 1.466 110.347 108.800 0.134 0.000 2.136 15 G HA2 -0.284 3.672 3.960 -0.008 0.000 0.242 15 G HA3 -0.284 3.672 3.960 -0.008 0.000 0.242 15 G C -0.430 174.667 174.900 0.328 0.000 0.989 15 G CA -0.051 45.180 45.100 0.218 0.000 0.682 15 G HN 0.388 nan 8.290 nan 0.000 0.522 16 N N 1.865 120.674 118.700 0.181 0.000 2.473 16 N HA 0.548 5.284 4.740 -0.008 0.000 0.291 16 N C -2.376 173.047 175.510 -0.146 0.000 1.083 16 N CA -1.577 51.510 53.050 0.061 0.000 0.951 16 N CB 1.774 40.268 38.487 0.011 0.000 1.164 16 N HN 0.076 nan 8.380 nan 0.000 0.480 17 P HA 0.026 nan 4.420 nan 0.000 0.269 17 P C -0.517 176.506 177.300 -0.461 0.000 1.209 17 P CA 0.104 62.719 63.100 -0.808 0.000 0.776 17 P CB 1.172 32.105 31.700 -1.279 0.000 0.876 18 T N 0.470 114.782 114.554 -0.403 0.000 2.787 18 T HA 0.364 4.710 4.350 -0.008 0.000 0.297 18 T C -1.232 173.326 174.700 -0.236 0.000 1.221 18 T CA -0.576 61.371 62.100 -0.256 0.000 1.006 18 T CB 0.982 69.756 68.868 -0.157 0.000 1.328 18 T HN 0.023 nan 8.240 nan 0.000 0.509 19 V N 2.729 122.538 119.914 -0.174 0.000 2.432 19 V HA 0.496 4.612 4.120 -0.008 0.000 0.275 19 V C 0.190 176.211 176.094 -0.121 0.000 1.043 19 V CA -0.409 61.796 62.300 -0.159 0.000 0.925 19 V CB 1.034 32.774 31.823 -0.138 0.000 0.985 19 V HN 0.821 nan 8.190 nan 0.000 0.466 20 E N 4.344 124.475 120.200 -0.116 0.000 2.158 20 E HA 0.616 4.961 4.350 -0.008 0.000 0.271 20 E C -1.611 174.944 176.600 -0.075 0.000 0.911 20 E CA -0.511 55.846 56.400 -0.071 0.000 0.767 20 E CB 2.023 31.702 29.700 -0.036 0.000 1.120 20 E HN 0.459 nan 8.360 nan 0.000 0.405 21 V N 4.146 124.029 119.914 -0.051 0.000 2.513 21 V HA 0.346 4.462 4.120 -0.008 0.000 0.299 21 V C -0.523 175.584 176.094 0.020 0.000 1.035 21 V CA -0.646 61.627 62.300 -0.044 0.000 0.889 21 V CB 1.818 33.597 31.823 -0.073 0.000 0.988 21 V HN 0.766 nan 8.190 nan 0.000 0.440 22 E N 3.475 123.719 120.200 0.073 0.000 2.199 22 E HA 0.544 4.890 4.350 -0.008 0.000 0.265 22 E C -1.243 175.408 176.600 0.086 0.000 0.882 22 E CA -0.562 55.898 56.400 0.100 0.000 0.759 22 E CB 2.615 32.396 29.700 0.134 0.000 1.148 22 E HN 0.502 nan 8.360 nan 0.000 0.412 23 L N 2.660 123.940 121.223 0.095 0.000 2.313 23 L HA 0.461 4.796 4.340 -0.008 0.000 0.283 23 L C -0.901 176.073 176.870 0.173 0.000 1.013 23 L CA -0.195 54.694 54.840 0.082 0.000 0.816 23 L CB 1.566 43.641 42.059 0.026 0.000 1.236 23 L HN 0.458 nan 8.230 nan 0.000 0.419 24 T N 2.729 117.356 114.554 0.122 0.000 2.779 24 T HA 0.567 4.912 4.350 -0.008 0.000 0.280 24 T C -0.033 174.754 174.700 0.145 0.000 0.987 24 T CA -0.415 61.757 62.100 0.121 0.000 0.966 24 T CB 1.375 70.272 68.868 0.049 0.000 0.933 24 T HN 0.776 nan 8.240 nan 0.000 0.442 25 T N -0.809 113.864 114.554 0.200 0.000 2.693 25 T HA 0.400 4.745 4.350 -0.008 0.000 0.278 25 T C 1.181 175.957 174.700 0.127 0.000 0.994 25 T CA -0.786 61.409 62.100 0.160 0.000 1.033 25 T CB 1.401 70.371 68.868 0.170 0.000 1.342 25 T HN 0.441 nan 8.240 nan 0.000 0.538 26 E N 0.383 120.640 120.200 0.095 0.000 2.409 26 E HA -0.089 4.256 4.350 -0.008 0.000 0.198 26 E C 1.018 177.669 176.600 0.085 0.000 1.024 26 E CA 0.763 57.203 56.400 0.067 0.000 0.861 26 E CB -0.145 29.581 29.700 0.045 0.000 0.788 26 E HN 0.538 nan 8.360 nan 0.000 0.521 27 K N 0.751 121.248 120.400 0.163 0.000 2.393 27 K HA 0.208 4.524 4.320 -0.008 0.000 0.193 27 K C 1.019 177.705 176.600 0.142 0.000 1.026 27 K CA 0.725 57.137 56.287 0.209 0.000 1.064 27 K CB 0.998 33.694 32.500 0.327 0.000 0.833 27 K HN 0.315 nan 8.250 nan 0.000 0.521 28 G N 0.188 109.020 108.800 0.053 0.000 2.280 28 G HA2 -0.131 3.824 3.960 -0.008 0.000 0.277 28 G HA3 -0.131 3.824 3.960 -0.008 0.000 0.277 28 G C -1.471 173.204 174.900 -0.376 0.000 1.288 28 G CA -0.723 44.245 45.100 -0.219 0.000 1.075 28 G HN -0.116 nan 8.290 nan 0.000 0.480 29 V N 0.580 120.157 119.914 -0.561 0.000 2.398 29 V HA 0.746 4.861 4.120 -0.008 0.000 0.286 29 V C -0.681 175.061 176.094 -0.587 0.000 1.026 29 V CA -0.374 61.697 62.300 -0.381 0.000 0.868 29 V CB 1.017 32.728 31.823 -0.186 0.000 0.982 29 V HN 0.602 nan 8.190 nan 0.000 0.443 30 F N 3.497 123.452 119.950 0.009 0.000 2.507 30 F HA 0.680 5.208 4.527 0.002 0.000 0.325 30 F C 0.199 176.008 175.800 0.016 0.000 1.116 30 F CA -0.635 57.375 58.000 0.016 0.000 0.930 30 F CB 1.822 40.831 39.000 0.015 0.000 1.146 30 F HN 0.345 nan 8.300 nan 0.000 0.447 31 R N 1.756 122.360 120.500 0.175 0.000 2.494 31 R HA 0.788 5.123 4.340 -0.008 0.000 0.305 31 R C -1.354 175.003 176.300 0.094 0.000 0.959 31 R CA -0.300 55.860 56.100 0.101 0.000 0.864 31 R CB 1.633 31.973 30.300 0.066 0.000 1.159 31 R HN 0.752 nan 8.270 nan 0.000 0.446 32 S N 4.258 119.986 115.700 0.046 0.000 2.541 32 S HA 0.569 5.034 4.470 -0.008 0.000 0.280 32 S C -0.824 173.768 174.600 -0.014 0.000 1.112 32 S CA -0.671 57.537 58.200 0.012 0.000 0.925 32 S CB 1.448 64.618 63.200 -0.050 0.000 1.067 32 S HN 0.504 nan 8.310 nan 0.000 0.479 33 I N 1.847 122.411 120.570 -0.011 0.000 2.509 33 I HA 0.460 4.625 4.170 -0.008 0.000 0.293 33 I C -0.725 175.368 176.117 -0.039 0.000 1.020 33 I CA -1.144 60.143 61.300 -0.023 0.000 1.088 33 I CB 1.871 39.873 38.000 0.003 0.000 1.267 33 I HN 0.230 nan 8.210 nan 0.000 0.430 34 V N 7.238 127.118 119.914 -0.058 0.000 2.461 34 V HA 0.260 4.376 4.120 -0.008 0.000 0.275 34 V C -1.799 174.268 176.094 -0.046 0.000 1.047 34 V CA -1.263 61.001 62.300 -0.062 0.000 0.955 34 V CB 0.879 32.656 31.823 -0.078 0.000 0.988 34 V HN 0.610 nan 8.190 nan 0.000 0.471 35 P HA 0.310 nan 4.420 nan 0.000 0.279 35 P C -0.636 176.643 177.300 -0.034 0.000 1.282 35 P CA -0.451 62.638 63.100 -0.018 0.000 0.788 35 P CB 1.217 32.921 31.700 0.006 0.000 1.139 36 S N -1.392 114.287 115.700 -0.035 0.000 2.572 36 S HA 0.606 5.071 4.470 -0.008 0.000 0.274 36 S C -0.293 174.281 174.600 -0.043 0.000 1.150 36 S CA -0.638 57.537 58.200 -0.042 0.000 0.944 36 S CB 0.502 63.674 63.200 -0.048 0.000 1.071 36 S HN 0.638 nan 8.310 nan 0.000 0.479 37 G N 2.036 110.811 108.800 -0.041 0.000 2.537 37 G HA2 0.702 4.657 3.960 -0.008 0.000 0.273 37 G HA3 0.702 4.657 3.960 -0.008 0.000 0.273 37 G C -0.009 174.870 174.900 -0.035 0.000 1.189 37 G CA -0.042 45.031 45.100 -0.045 0.000 0.881 37 G HN 1.034 nan 8.290 nan 0.000 0.535 41 G N 0.505 109.287 108.800 -0.030 0.000 2.432 41 G HA2 0.408 4.363 3.960 -0.008 0.000 0.239 41 G HA3 0.408 4.363 3.960 -0.008 0.000 0.239 41 G C 1.206 176.062 174.900 -0.074 0.000 1.291 41 G CA 0.043 45.119 45.100 -0.040 0.000 0.863 41 G HN 1.401 nan 8.290 nan 0.000 0.560 42 V N 2.089 121.906 119.914 -0.161 0.000 2.867 42 V HA -0.100 4.015 4.120 -0.008 0.000 0.260 42 V C 1.556 177.486 176.094 -0.274 0.000 1.099 42 V CA 1.518 63.671 62.300 -0.245 0.000 1.122 42 V CB -0.624 30.990 31.823 -0.347 0.000 0.708 42 V HN 0.772 nan 8.190 nan 0.000 0.490 43 H N 0.130 119.190 119.070 -0.016 0.000 2.529 43 H HA 0.330 4.881 4.556 -0.008 0.000 0.277 43 H C 0.687 176.005 175.328 -0.016 0.000 1.004 43 H CA -0.201 55.841 56.048 -0.011 0.000 1.167 43 H CB 0.146 29.904 29.762 -0.006 0.000 1.445 43 H HN 0.612 nan 8.280 nan 0.000 0.554 44 E N 1.056 121.289 120.200 0.055 0.000 2.392 44 E HA 0.300 4.646 4.350 -0.008 0.000 0.264 44 E C 0.361 176.969 176.600 0.014 0.000 1.024 44 E CA -0.337 56.079 56.400 0.026 0.000 0.903 44 E CB 1.296 30.996 29.700 -0.000 0.000 0.963 44 E HN 0.227 nan 8.360 nan 0.000 0.432 45 A N 2.577 125.401 122.820 0.006 0.000 2.547 45 A HA -0.020 4.296 4.320 -0.008 0.000 0.233 45 A C -0.024 177.551 177.584 -0.015 0.000 1.067 45 A CA -0.308 51.726 52.037 -0.005 0.000 0.763 45 A CB 0.111 19.104 19.000 -0.012 0.000 1.007 45 A HN 0.497 nan 8.150 nan 0.000 0.506 46 L N 1.295 122.507 121.223 -0.019 0.000 2.500 46 L HA 0.164 4.499 4.340 -0.008 0.000 0.272 46 L C 0.639 177.490 176.870 -0.033 0.000 1.149 46 L CA 0.480 55.304 54.840 -0.026 0.000 0.897 46 L CB 0.093 42.136 42.059 -0.028 0.000 1.178 46 L HN 0.746 nan 8.230 nan 0.000 0.473 47 E N 6.191 126.370 120.200 -0.035 0.000 2.070 47 E HA 0.096 4.441 4.350 -0.008 0.000 0.282 47 E C -0.490 176.084 176.600 -0.045 0.000 1.104 47 E CA -0.336 56.038 56.400 -0.042 0.000 0.876 47 E CB 0.592 30.266 29.700 -0.043 0.000 1.055 47 E HN 0.742 nan 8.360 nan 0.000 0.401 48 M N 6.143 125.715 119.600 -0.047 0.000 2.105 48 M HA 0.225 4.700 4.480 -0.008 0.000 0.350 48 M C -0.835 175.438 176.300 -0.045 0.000 1.308 48 M CA -0.164 55.108 55.300 -0.047 0.000 1.108 48 M CB 0.254 32.831 32.600 -0.038 0.000 1.622 48 M HN 0.357 nan 8.290 nan 0.000 0.468 49 R N 3.254 123.727 120.500 -0.045 0.000 2.778 49 R HA 0.297 4.633 4.340 -0.008 0.000 0.277 49 R C -0.201 176.090 176.300 -0.014 0.000 0.977 49 R CA -0.818 55.265 56.100 -0.028 0.000 0.950 49 R CB 1.323 31.608 30.300 -0.025 0.000 1.165 49 R HN 0.689 nan 8.270 nan 0.000 0.474 50 D N 0.543 120.976 120.400 0.054 0.000 2.149 50 D HA -0.001 4.635 4.640 -0.008 0.000 0.201 50 D C 1.134 177.464 176.300 0.051 0.000 0.972 50 D CA 1.560 55.634 54.000 0.123 0.000 0.835 50 D CB 0.049 41.004 40.800 0.258 0.000 0.966 50 D HN 0.934 nan 8.370 nan 0.000 0.476 51 G N 1.395 110.229 108.800 0.056 0.000 2.153 51 G HA2 -0.267 3.689 3.960 -0.008 0.000 0.252 51 G HA3 -0.267 3.689 3.960 -0.008 0.000 0.252 51 G C -0.080 174.857 174.900 0.062 0.000 0.994 51 G CA 0.322 45.447 45.100 0.042 0.000 0.698 51 G HN 0.331 nan 8.290 nan 0.000 0.521 52 D N 0.022 120.482 120.400 0.100 0.000 2.359 52 D HA 0.388 5.023 4.640 -0.008 0.000 0.250 52 D C 1.509 177.857 176.300 0.080 0.000 1.264 52 D CA -0.435 53.620 54.000 0.093 0.000 0.911 52 D CB 0.749 41.620 40.800 0.118 0.000 1.056 52 D HN 0.064 nan 8.370 nan 0.000 0.499 53 K N 1.222 121.654 120.400 0.054 0.000 2.281 53 K HA -0.112 4.203 4.320 -0.008 0.000 0.203 53 K C 1.745 178.365 176.600 0.032 0.000 1.046 53 K CA 0.997 57.311 56.287 0.044 0.000 0.938 53 K CB -0.073 32.445 32.500 0.030 0.000 0.737 53 K HN 0.383 nan 8.250 nan 0.000 0.458 54 S N -0.692 115.020 115.700 0.020 0.000 2.593 54 S HA 0.095 4.560 4.470 -0.008 0.000 0.217 54 S C 0.081 174.653 174.600 -0.047 0.000 0.966 54 S CA -0.125 58.068 58.200 -0.011 0.000 0.914 54 S CB 0.099 63.290 63.200 -0.015 0.000 0.776 54 S HN -0.082 nan 8.310 nan 0.000 0.523 55 K N 0.785 121.177 120.400 -0.014 0.000 2.507 55 K HA 0.167 4.482 4.320 -0.008 0.000 0.251 55 K C -0.839 175.833 176.600 0.119 0.000 0.943 55 K CA -0.543 55.689 56.287 -0.092 0.000 0.794 55 K CB 0.931 33.380 32.500 -0.086 0.000 1.188 55 K HN 0.248 nan 8.250 nan 0.000 0.428 56 W N 3.821 125.146 121.300 0.042 0.000 5.271 56 W HA -0.250 4.405 4.660 -0.008 0.000 0.364 56 W C 0.109 176.650 176.519 0.037 0.000 1.342 56 W CA 0.550 57.924 57.345 0.049 0.000 0.899 56 W CB -1.749 27.727 29.460 0.026 0.000 2.450 56 W HN 0.816 nan 8.180 nan 0.000 1.508 57 M N -1.879 117.829 119.600 0.180 0.000 2.856 57 M HA -0.259 4.216 4.480 -0.008 0.000 0.189 57 M C 1.392 177.762 176.300 0.117 0.000 0.612 57 M CA 2.392 57.766 55.300 0.124 0.000 0.673 57 M CB -2.560 30.111 32.600 0.119 0.000 2.440 57 M HN 1.049 nan 8.290 nan 0.000 0.437 58 G N -0.223 108.664 108.800 0.144 0.000 2.141 58 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.242 58 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.242 58 G C 0.589 175.559 174.900 0.117 0.000 0.982 58 G CA 0.578 45.750 45.100 0.119 0.000 0.662 58 G HN 0.532 nan 8.290 nan 0.000 0.527 59 K N 0.537 121.029 120.400 0.153 0.000 2.514 59 K HA 0.351 4.666 4.320 -0.008 0.000 0.207 59 K C 1.457 178.048 176.600 -0.014 0.000 1.035 59 K CA 0.087 56.413 56.287 0.064 0.000 1.113 59 K CB 0.842 33.371 32.500 0.048 0.000 0.846 59 K HN 0.387 nan 8.250 nan 0.000 0.491 60 G N 0.821 109.678 108.800 0.095 0.000 2.614 60 G HA2 0.130 4.085 3.960 -0.008 0.000 0.239 60 G HA3 0.130 4.085 3.960 -0.008 0.000 0.239 60 G C 0.612 175.426 174.900 -0.143 0.000 1.240 60 G CA -0.309 44.749 45.100 -0.070 0.000 0.842 60 G HN 0.116 nan 8.290 nan 0.000 0.584 61 V N 0.445 120.184 119.914 -0.291 0.000 2.915 61 V HA 0.298 4.414 4.120 -0.008 0.000 0.364 61 V C 1.685 177.701 176.094 -0.131 0.000 1.354 61 V CA -0.247 61.946 62.300 -0.178 0.000 1.213 61 V CB -0.522 31.159 31.823 -0.237 0.000 1.268 61 V HN 0.649 nan 8.190 nan 0.000 0.557 62 L N -0.286 120.890 121.223 -0.079 0.000 2.043 62 L HA -0.165 4.170 4.340 -0.008 0.000 0.212 62 L C 2.667 179.471 176.870 -0.110 0.000 1.075 62 L CA 2.470 57.257 54.840 -0.088 0.000 0.752 62 L CB -0.774 41.250 42.059 -0.058 0.000 0.891 62 L HN 0.481 nan 8.230 nan 0.000 0.432 63 H N -0.590 118.456 119.070 -0.040 0.000 2.353 63 H HA -0.082 4.469 4.556 -0.008 0.000 0.300 63 H C 2.282 177.578 175.328 -0.054 0.000 1.090 63 H CA 1.441 57.468 56.048 -0.035 0.000 1.327 63 H CB -0.087 29.660 29.762 -0.025 0.000 1.383 63 H HN 0.353 nan 8.280 nan 0.000 0.508 64 A N 0.246 123.094 122.820 0.047 0.000 1.898 64 A HA -0.125 4.191 4.320 -0.008 0.000 0.216 64 A C 2.567 180.112 177.584 -0.065 0.000 1.181 64 A CA 1.529 53.554 52.037 -0.020 0.000 0.620 64 A CB -0.832 18.138 19.000 -0.051 0.000 0.819 64 A HN 0.237 nan 8.150 nan 0.000 0.442 65 V N 0.413 120.266 119.914 -0.101 0.000 2.287 65 V HA -0.314 3.802 4.120 -0.008 0.000 0.248 65 V C 2.560 178.580 176.094 -0.123 0.000 1.053 65 V CA 2.490 64.703 62.300 -0.144 0.000 1.027 65 V CB -0.677 31.041 31.823 -0.175 0.000 0.646 65 V HN 0.693 nan 8.190 nan 0.000 0.447 66 K N 0.020 120.364 120.400 -0.094 0.000 2.063 66 K HA -0.244 4.071 4.320 -0.008 0.000 0.208 66 K C 2.035 178.611 176.600 -0.041 0.000 1.048 66 K CA 1.888 58.133 56.287 -0.071 0.000 0.928 66 K CB -0.197 32.255 32.500 -0.079 0.000 0.713 66 K HN 0.426 nan 8.250 nan 0.000 0.442 67 N N 0.367 119.051 118.700 -0.027 0.000 2.166 67 N HA -0.132 4.603 4.740 -0.008 0.000 0.186 67 N C 1.756 177.253 175.510 -0.021 0.000 1.019 67 N CA 1.106 54.149 53.050 -0.013 0.000 0.856 67 N CB -0.221 38.262 38.487 -0.006 0.000 0.993 67 N HN 0.023 nan 8.380 nan 0.000 0.426 68 V N 1.701 121.586 119.914 -0.048 0.000 2.270 68 V HA -0.160 3.956 4.120 -0.008 0.000 0.245 68 V C 1.871 177.942 176.094 -0.038 0.000 1.043 68 V CA 1.407 63.674 62.300 -0.055 0.000 1.014 68 V CB -0.431 31.328 31.823 -0.105 0.000 0.645 68 V HN 0.304 nan 8.190 nan 0.000 0.447 69 N N -0.040 118.623 118.700 -0.061 0.000 2.270 69 N HA -0.109 4.626 4.740 -0.008 0.000 0.181 69 N C 1.412 176.931 175.510 0.014 0.000 1.016 69 N CA 1.376 54.410 53.050 -0.028 0.000 0.870 69 N CB -0.161 38.291 38.487 -0.059 0.000 0.979 69 N HN 0.468 nan 8.380 nan 0.000 0.431 70 D N -1.078 119.326 120.400 0.006 0.000 2.355 70 D HA 0.125 4.760 4.640 -0.008 0.000 0.206 70 D C 1.623 177.942 176.300 0.033 0.000 1.010 70 D CA 0.244 54.255 54.000 0.020 0.000 0.875 70 D CB 0.848 41.653 40.800 0.007 0.000 0.966 70 D HN -0.045 nan 8.370 nan 0.000 0.512 71 V N -0.415 119.520 119.914 0.034 0.000 3.029 71 V HA 0.150 4.266 4.120 -0.008 0.000 0.230 71 V C 2.021 178.163 176.094 0.079 0.000 1.254 71 V CA 0.039 62.365 62.300 0.043 0.000 1.276 71 V CB 0.288 32.124 31.823 0.022 0.000 1.080 71 V HN 0.009 nan 8.190 nan 0.000 0.495 72 I N 0.938 121.557 120.570 0.081 0.000 2.133 72 I HA -0.151 4.015 4.170 -0.008 0.000 0.238 72 I C 2.745 179.000 176.117 0.229 0.000 1.074 72 I CA 1.535 62.930 61.300 0.159 0.000 1.342 72 I CB -0.541 37.521 38.000 0.104 0.000 1.053 72 I HN 0.309 nan 8.210 nan 0.000 0.404 73 A N 1.980 124.877 122.820 0.129 0.000 1.863 73 A HA -0.221 4.094 4.320 -0.008 0.000 0.218 73 A C 0.136 177.825 177.584 0.175 0.000 1.233 73 A CA 2.735 54.846 52.037 0.123 0.000 0.655 73 A CB -2.394 16.654 19.000 0.079 0.000 0.839 73 A HN 0.309 nan 8.150 nan 0.000 0.454 74 P HA -0.107 nan 4.420 nan 0.000 0.217 74 P C 1.570 178.965 177.300 0.159 0.000 1.150 74 P CA 2.049 65.225 63.100 0.127 0.000 0.832 74 P CB -0.241 31.515 31.700 0.095 0.000 0.787 75 A N -0.559 122.395 122.820 0.224 0.000 1.898 75 A HA -0.163 4.153 4.320 -0.008 0.000 0.216 75 A C 2.181 179.947 177.584 0.303 0.000 1.181 75 A CA 1.176 53.399 52.037 0.311 0.000 0.620 75 A CB -1.824 17.419 19.000 0.405 0.000 0.819 75 A HN 0.092 nan 8.150 nan 0.000 0.442 76 F N 1.233 121.292 119.950 0.181 0.000 2.095 76 F HA -0.244 4.278 4.527 -0.008 0.000 0.298 76 F C 2.424 178.097 175.800 -0.211 0.000 1.104 76 F CA 2.416 60.308 58.000 -0.179 0.000 1.232 76 F CB -0.275 38.739 39.000 0.023 0.000 0.987 76 F HN 0.125 nan 8.300 nan 0.000 0.475 77 V N -1.308 118.720 119.914 0.191 0.000 2.343 77 V HA -0.261 3.855 4.120 -0.008 0.000 0.247 77 V C 2.214 178.295 176.094 -0.021 0.000 1.051 77 V CA 1.903 64.262 62.300 0.098 0.000 1.036 77 V CB -1.127 30.763 31.823 0.112 0.000 0.654 77 V HN 0.212 nan 8.190 nan 0.000 0.451 78 K N 1.293 121.686 120.400 -0.012 0.000 2.280 78 K HA 0.041 4.356 4.320 -0.008 0.000 0.202 78 K C 2.201 178.739 176.600 -0.104 0.000 1.047 78 K CA 1.487 57.757 56.287 -0.029 0.000 0.942 78 K CB -0.536 31.975 32.500 0.018 0.000 0.739 78 K HN 0.631 nan 8.250 nan 0.000 0.457 79 A N 1.275 123.950 122.820 -0.242 0.000 2.123 79 A HA -0.093 4.223 4.320 -0.008 0.000 0.214 79 A C 0.384 177.768 177.584 -0.333 0.000 1.152 79 A CA 0.641 52.459 52.037 -0.365 0.000 0.728 79 A CB -0.146 18.349 19.000 -0.841 0.000 0.814 79 A HN 0.371 nan 8.150 nan 0.000 0.464 80 D N -1.074 119.158 120.400 -0.280 0.000 2.697 80 D HA -0.153 4.483 4.640 -0.008 0.000 0.238 80 D C -0.484 175.670 176.300 -0.243 0.000 1.152 80 D CA 0.515 54.398 54.000 -0.195 0.000 0.666 80 D CB -1.824 38.903 40.800 -0.122 0.000 1.037 80 D HN 0.479 nan 8.370 nan 0.000 0.423 81 I N 0.562 120.901 120.570 -0.386 0.000 2.519 81 I HA 0.147 4.313 4.170 -0.008 0.000 0.287 81 I C 0.921 176.931 176.117 -0.179 0.000 1.047 81 I CA -0.429 60.645 61.300 -0.378 0.000 1.381 81 I CB 0.828 38.395 38.000 -0.723 0.000 1.417 81 I HN 0.045 nan 8.210 nan 0.000 0.540 82 D N 5.096 125.427 120.400 -0.115 0.000 2.411 82 D HA 0.118 4.753 4.640 -0.008 0.000 0.225 82 D C 0.986 177.280 176.300 -0.010 0.000 1.156 82 D CA -0.490 53.480 54.000 -0.049 0.000 0.874 82 D CB 1.218 41.995 40.800 -0.039 0.000 1.034 82 D HN 0.350 nan 8.370 nan 0.000 0.502 83 V N 2.579 122.502 119.914 0.014 0.000 2.720 83 V HA -0.195 3.920 4.120 -0.008 0.000 0.256 83 V C 1.890 178.011 176.094 0.045 0.000 1.082 83 V CA 1.114 63.444 62.300 0.050 0.000 1.101 83 V CB -0.719 31.117 31.823 0.022 0.000 0.693 83 V HN 0.393 nan 8.190 nan 0.000 0.479 84 K N 0.501 120.910 120.400 0.015 0.000 2.209 84 K HA -0.113 4.202 4.320 -0.008 0.000 0.204 84 K C 0.935 177.602 176.600 0.112 0.000 1.048 84 K CA 1.279 57.601 56.287 0.058 0.000 0.940 84 K CB -0.234 32.277 32.500 0.019 0.000 0.729 84 K HN 0.502 nan 8.250 nan 0.000 0.451 85 D N 1.139 121.577 120.400 0.064 0.000 2.564 85 D HA -0.007 4.629 4.640 -0.008 0.000 0.226 85 D C 0.863 177.202 176.300 0.065 0.000 1.149 85 D CA 0.015 54.046 54.000 0.052 0.000 0.994 85 D CB 0.964 41.776 40.800 0.019 0.000 1.029 85 D HN -0.070 nan 8.370 nan 0.000 0.517 86 Q N 2.662 122.513 119.800 0.085 0.000 2.181 86 Q HA -0.170 4.166 4.340 -0.008 0.000 0.205 86 Q C 1.497 177.540 176.000 0.071 0.000 0.980 86 Q CA 1.596 57.453 55.803 0.090 0.000 0.862 86 Q CB 0.199 28.983 28.738 0.077 0.000 0.905 86 Q HN 0.340 nan 8.270 nan 0.000 0.429 87 K N -0.917 119.512 120.400 0.048 0.000 2.025 87 K HA -0.071 4.244 4.320 -0.008 0.000 0.207 87 K C 1.993 178.622 176.600 0.048 0.000 1.049 87 K CA 1.094 57.405 56.287 0.040 0.000 0.933 87 K CB -0.236 32.278 32.500 0.023 0.000 0.714 87 K HN 0.280 nan 8.250 nan 0.000 0.438 88 A N 0.990 123.834 122.820 0.039 0.000 1.933 88 A HA -0.113 4.202 4.320 -0.008 0.000 0.218 88 A C 2.328 179.948 177.584 0.060 0.000 1.175 88 A CA 1.282 53.338 52.037 0.031 0.000 0.628 88 A CB -0.606 18.390 19.000 -0.008 0.000 0.814 88 A HN 0.066 nan 8.150 nan 0.000 0.444 89 V N 0.666 120.628 119.914 0.080 0.000 2.255 89 V HA -0.266 3.849 4.120 -0.008 0.000 0.247 89 V C 2.121 178.361 176.094 0.243 0.000 1.051 89 V CA 2.449 64.852 62.300 0.171 0.000 1.018 89 V CB -0.684 31.269 31.823 0.216 0.000 0.641 89 V HN 0.520 nan 8.190 nan 0.000 0.445 90 D N -0.764 119.732 120.400 0.160 0.000 2.249 90 D HA -0.088 4.548 4.640 -0.008 0.000 0.205 90 D C 1.874 178.238 176.300 0.106 0.000 0.962 90 D CA 0.777 54.856 54.000 0.131 0.000 0.860 90 D CB -0.251 40.595 40.800 0.078 0.000 0.955 90 D HN 0.399 nan 8.370 nan 0.000 0.505 91 D N 0.301 120.759 120.400 0.097 0.000 2.123 91 D HA -0.154 4.481 4.640 -0.008 0.000 0.196 91 D C 1.787 178.142 176.300 0.091 0.000 0.992 91 D CA 0.463 54.506 54.000 0.071 0.000 0.833 91 D CB -0.456 40.379 40.800 0.059 0.000 0.954 91 D HN 0.178 nan 8.370 nan 0.000 0.455 92 F N 1.367 121.318 119.950 0.002 0.000 2.046 92 F HA -0.193 4.330 4.527 -0.007 0.000 0.297 92 F C 2.158 177.983 175.800 0.042 0.000 1.123 92 F CA 1.352 59.351 58.000 -0.002 0.000 1.199 92 F CB -0.469 38.496 39.000 -0.058 0.000 0.972 92 F HN -0.106 nan 8.300 nan 0.000 0.474 93 L N 0.057 121.372 121.223 0.155 0.000 1.970 93 L HA -0.276 4.059 4.340 -0.008 0.000 0.212 93 L C 2.559 179.382 176.870 -0.080 0.000 1.071 93 L CA 1.880 56.744 54.840 0.040 0.000 0.751 93 L CB -0.893 41.260 42.059 0.155 0.000 0.889 93 L HN 0.195 nan 8.230 nan 0.000 0.432 94 I N -0.747 119.806 120.570 -0.029 0.000 2.151 94 I HA -0.379 3.786 4.170 -0.008 0.000 0.243 94 I C 2.892 178.959 176.117 -0.084 0.000 1.080 94 I CA 1.673 62.947 61.300 -0.043 0.000 1.339 94 I CB -0.288 37.701 38.000 -0.019 0.000 1.039 94 I HN 0.270 nan 8.210 nan 0.000 0.409 95 S N 0.644 116.277 115.700 -0.112 0.000 2.368 95 S HA -0.203 4.262 4.470 -0.008 0.000 0.225 95 S C 2.033 176.519 174.600 -0.189 0.000 1.030 95 S CA 1.407 59.527 58.200 -0.134 0.000 0.999 95 S CB -0.362 62.757 63.200 -0.134 0.000 0.844 95 S HN 0.331 nan 8.310 nan 0.000 0.459 96 L N 2.222 123.256 121.223 -0.314 0.000 2.079 96 L HA -0.082 4.254 4.340 -0.008 0.000 0.210 96 L C 2.175 178.947 176.870 -0.165 0.000 1.081 96 L CA 2.513 57.162 54.840 -0.318 0.000 0.752 96 L CB -0.794 40.980 42.059 -0.475 0.000 0.896 96 L HN 0.475 nan 8.230 nan 0.000 0.433 97 D N -1.244 119.080 120.400 -0.126 0.000 2.137 97 D HA -0.093 4.542 4.640 -0.008 0.000 0.202 97 D C 1.666 177.927 176.300 -0.064 0.000 0.970 97 D CA 1.228 55.182 54.000 -0.077 0.000 0.837 97 D CB 0.236 41.001 40.800 -0.059 0.000 0.981 97 D HN 0.471 nan 8.370 nan 0.000 0.475 98 G N 0.633 109.393 108.800 -0.067 0.000 2.179 98 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.260 98 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.260 98 G C 0.531 175.407 174.900 -0.040 0.000 0.977 98 G CA 1.095 46.162 45.100 -0.055 0.000 0.641 98 G HN 0.729 nan 8.290 nan 0.000 0.533 99 T N -3.249 111.283 114.554 -0.036 0.000 2.912 99 T HA 0.831 5.176 4.350 -0.008 0.000 0.288 99 T C 1.437 176.122 174.700 -0.025 0.000 1.030 99 T CA 0.347 62.431 62.100 -0.028 0.000 1.020 99 T CB 1.941 70.794 68.868 -0.025 0.000 1.056 99 T HN 1.343 nan 8.240 nan 0.000 0.480 100 A N 1.981 124.790 122.820 -0.019 0.000 1.902 100 A HA -0.046 4.270 4.320 -0.008 0.000 0.217 100 A C 1.809 179.385 177.584 -0.014 0.000 1.181 100 A CA 1.176 53.203 52.037 -0.017 0.000 0.623 100 A CB -0.675 18.318 19.000 -0.013 0.000 0.818 100 A HN 0.877 nan 8.150 nan 0.000 0.443 101 N N -0.590 118.104 118.700 -0.010 0.000 2.238 101 N HA 0.117 4.852 4.740 -0.008 0.000 0.222 101 N C -0.731 174.770 175.510 -0.014 0.000 1.133 101 N CA 0.149 53.195 53.050 -0.006 0.000 0.854 101 N CB 0.459 38.949 38.487 0.004 0.000 1.041 101 N HN 0.438 nan 8.380 nan 0.000 0.510 102 K N 0.287 120.675 120.400 -0.020 0.000 3.150 102 K HA -0.140 4.175 4.320 -0.008 0.000 0.267 102 K C 0.571 177.155 176.600 -0.026 0.000 1.028 102 K CA 0.661 56.933 56.287 -0.025 0.000 0.753 102 K CB -1.770 30.714 32.500 -0.026 0.000 1.288 102 K HN 0.355 nan 8.250 nan 0.000 0.473 103 S N -1.179 114.507 115.700 -0.025 0.000 2.517 103 S HA -0.001 4.464 4.470 -0.008 0.000 0.214 103 S C 1.599 176.182 174.600 -0.028 0.000 0.991 103 S CA 0.231 58.415 58.200 -0.026 0.000 0.906 103 S CB 0.366 63.553 63.200 -0.023 0.000 0.789 103 S HN 0.303 nan 8.310 nan 0.000 0.513 104 K N 2.219 122.603 120.400 -0.027 0.000 2.007 104 K HA 0.251 4.566 4.320 -0.008 0.000 0.206 104 K C 1.664 178.251 176.600 -0.022 0.000 1.047 104 K CA 1.386 57.658 56.287 -0.025 0.000 0.937 104 K CB -0.612 31.871 32.500 -0.028 0.000 0.718 104 K HN 0.464 nan 8.250 nan 0.000 0.438 105 L N -1.355 119.853 121.223 -0.025 0.000 2.470 105 L HA 0.337 4.672 4.340 -0.008 0.000 0.219 105 L C 0.350 177.206 176.870 -0.023 0.000 1.071 105 L CA 0.022 54.849 54.840 -0.021 0.000 0.850 105 L CB 0.207 42.251 42.059 -0.026 0.000 1.040 105 L HN 0.403 nan 8.230 nan 0.000 0.475 106 G N -0.258 108.525 108.800 -0.029 0.000 3.067 106 G HA2 -0.032 3.923 3.960 -0.008 0.000 0.686 106 G HA3 -0.032 3.923 3.960 -0.008 0.000 0.686 106 G C 0.505 175.383 174.900 -0.036 0.000 1.119 106 G CA -0.343 44.737 45.100 -0.033 0.000 0.790 106 G HN 0.124 nan 8.290 nan 0.000 0.605 107 A N 1.808 124.606 122.820 -0.037 0.000 1.978 107 A HA -0.106 4.209 4.320 -0.008 0.000 0.220 107 A C 2.183 179.738 177.584 -0.048 0.000 1.170 107 A CA 2.308 54.322 52.037 -0.038 0.000 0.636 107 A CB -0.367 18.613 19.000 -0.034 0.000 0.810 107 A HN 1.676 nan 8.150 nan 0.000 0.448 108 N N -0.073 118.595 118.700 -0.054 0.000 2.461 108 N HA 0.228 4.963 4.740 -0.008 0.000 0.188 108 N C 1.097 176.563 175.510 -0.074 0.000 1.134 108 N CA 1.092 54.102 53.050 -0.067 0.000 0.878 108 N CB -0.248 38.194 38.487 -0.074 0.000 0.972 108 N HN 0.376 nan 8.380 nan 0.000 0.456 109 A N 0.594 123.377 122.820 -0.062 0.000 1.973 109 A HA 0.318 4.633 4.320 -0.008 0.000 0.210 109 A C 2.142 179.691 177.584 -0.060 0.000 1.200 109 A CA 0.057 52.055 52.037 -0.065 0.000 0.707 109 A CB -0.205 18.765 19.000 -0.049 0.000 0.862 109 A HN 0.163 nan 8.150 nan 0.000 0.461 110 I N -0.612 119.930 120.570 -0.048 0.000 2.277 110 I HA -0.138 4.027 4.170 -0.008 0.000 0.243 110 I C 2.329 178.417 176.117 -0.049 0.000 1.094 110 I CA 0.757 62.036 61.300 -0.035 0.000 1.393 110 I CB -0.122 37.864 38.000 -0.023 0.000 1.078 110 I HN 0.359 nan 8.210 nan 0.000 0.417 111 L N 1.169 122.355 121.223 -0.062 0.000 2.043 111 L HA -0.158 4.177 4.340 -0.008 0.000 0.212 111 L C 2.326 179.127 176.870 -0.115 0.000 1.075 111 L CA 2.322 57.109 54.840 -0.087 0.000 0.752 111 L CB -1.258 40.747 42.059 -0.091 0.000 0.891 111 L HN 0.240 nan 8.230 nan 0.000 0.432 112 G N -1.210 107.525 108.800 -0.107 0.000 2.440 112 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.218 112 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.218 112 G C 1.514 176.346 174.900 -0.113 0.000 1.154 112 G CA 1.210 46.243 45.100 -0.112 0.000 0.767 112 G HN 0.365 nan 8.290 nan 0.000 0.552 113 V N 0.745 120.589 119.914 -0.116 0.000 2.343 113 V HA -0.188 3.927 4.120 -0.008 0.000 0.247 113 V C 2.975 179.000 176.094 -0.116 0.000 1.051 113 V CA 2.185 64.390 62.300 -0.158 0.000 1.036 113 V CB -0.684 31.023 31.823 -0.193 0.000 0.654 113 V HN 0.472 nan 8.190 nan 0.000 0.451 114 S N -0.312 115.347 115.700 -0.069 0.000 2.359 114 S HA -0.159 4.307 4.470 -0.008 0.000 0.224 114 S C 1.907 176.462 174.600 -0.075 0.000 1.035 114 S CA 1.827 60.007 58.200 -0.034 0.000 1.018 114 S CB -0.294 62.884 63.200 -0.037 0.000 0.876 114 S HN 0.516 nan 8.310 nan 0.000 0.448 115 L N 0.717 121.836 121.223 -0.173 0.000 2.095 115 L HA 0.051 4.386 4.340 -0.008 0.000 0.204 115 L C 2.952 179.768 176.870 -0.091 0.000 1.080 115 L CA 1.039 55.706 54.840 -0.288 0.000 0.759 115 L CB -0.747 40.987 42.059 -0.542 0.000 0.914 115 L HN 0.390 nan 8.230 nan 0.000 0.439 116 A N 0.333 123.116 122.820 -0.062 0.000 1.933 116 A HA -0.176 4.140 4.320 -0.008 0.000 0.218 116 A C 2.539 180.120 177.584 -0.005 0.000 1.175 116 A CA 1.708 53.752 52.037 0.011 0.000 0.628 116 A CB -0.616 18.388 19.000 0.007 0.000 0.814 116 A HN 0.397 nan 8.150 nan 0.000 0.444 117 A N 0.363 123.169 122.820 -0.024 0.000 1.902 117 A HA -0.127 4.188 4.320 -0.008 0.000 0.217 117 A C 2.537 180.118 177.584 -0.005 0.000 1.181 117 A CA 2.448 54.483 52.037 -0.004 0.000 0.623 117 A CB -0.988 18.055 19.000 0.072 0.000 0.818 117 A HN 1.055 nan 8.150 nan 0.000 0.443 118 S N -0.334 115.410 115.700 0.074 0.000 2.402 118 S HA -0.148 4.317 4.470 -0.008 0.000 0.229 118 S C 2.012 176.657 174.600 0.075 0.000 1.021 118 S CA 1.054 59.364 58.200 0.182 0.000 0.974 118 S CB -0.454 62.937 63.200 0.319 0.000 0.800 118 S HN 0.607 nan 8.310 nan 0.000 0.484 119 R N 1.320 121.842 120.500 0.036 0.000 2.075 119 R HA 0.083 4.418 4.340 -0.008 0.000 0.232 119 R C 2.798 178.790 176.300 -0.513 0.000 1.126 119 R CA 1.274 57.336 56.100 -0.063 0.000 0.963 119 R CB -0.862 29.506 30.300 0.113 0.000 0.858 119 R HN 0.585 nan 8.270 nan 0.000 0.435 120 A N 1.388 123.766 122.820 -0.738 0.000 1.933 120 A HA -0.124 4.191 4.320 -0.008 0.000 0.218 120 A C 2.383 179.576 177.584 -0.652 0.000 1.175 120 A CA 1.728 53.053 52.037 -1.186 0.000 0.628 120 A CB -0.556 18.069 19.000 -0.625 0.000 0.814 120 A HN 0.399 nan 8.150 nan 0.000 0.444 121 A N -0.129 122.434 122.820 -0.429 0.000 1.902 121 A HA 0.167 4.482 4.320 -0.008 0.000 0.217 121 A C 2.516 179.729 177.584 -0.619 0.000 1.181 121 A CA 2.065 53.831 52.037 -0.451 0.000 0.623 121 A CB -1.045 17.716 19.000 -0.399 0.000 0.818 121 A HN 1.070 nan 8.150 nan 0.000 0.443 122 A N -0.060 122.385 122.820 -0.625 0.000 1.908 122 A HA 0.107 4.422 4.320 -0.008 0.000 0.218 122 A C 2.516 179.944 177.584 -0.260 0.000 1.181 122 A CA 2.284 54.068 52.037 -0.421 0.000 0.627 122 A CB -1.051 17.828 19.000 -0.202 0.000 0.818 122 A HN 1.073 nan 8.150 nan 0.000 0.445 123 A N -0.504 122.159 122.820 -0.262 0.000 1.877 123 A HA -0.189 4.126 4.320 -0.008 0.000 0.216 123 A C 2.051 179.577 177.584 -0.097 0.000 1.186 123 A CA 1.797 53.766 52.037 -0.114 0.000 0.620 123 A CB -0.600 18.384 19.000 -0.027 0.000 0.822 123 A HN 0.673 nan 8.150 nan 0.000 0.443 124 E N -0.019 120.084 120.200 -0.162 0.000 2.085 124 E HA -0.239 4.106 4.350 -0.008 0.000 0.194 124 E C 1.712 178.261 176.600 -0.086 0.000 0.994 124 E CA 1.579 57.918 56.400 -0.102 0.000 0.801 124 E CB -0.106 29.522 29.700 -0.120 0.000 0.743 124 E HN 0.608 nan 8.360 nan 0.000 0.453 125 K N 0.213 120.537 120.400 -0.125 0.000 2.486 125 K HA -0.073 4.242 4.320 -0.008 0.000 0.194 125 K C 0.082 176.645 176.600 -0.061 0.000 1.033 125 K CA 0.623 56.858 56.287 -0.087 0.000 1.004 125 K CB 0.202 32.642 32.500 -0.101 0.000 0.798 125 K HN 0.077 nan 8.250 nan 0.000 0.495 126 D N 0.551 120.913 120.400 -0.063 0.000 2.705 126 D HA -0.134 4.501 4.640 -0.008 0.000 0.240 126 D C -1.071 175.199 176.300 -0.050 0.000 1.137 126 D CA 0.737 54.712 54.000 -0.041 0.000 0.677 126 D CB -0.943 39.845 40.800 -0.020 0.000 1.049 126 D HN 0.075 nan 8.370 nan 0.000 0.427 127 V N -2.804 117.063 119.914 -0.079 0.000 3.040 127 V HA 0.915 5.030 4.120 -0.008 0.000 0.312 127 V C -2.437 173.564 176.094 -0.156 0.000 1.115 127 V CA -1.973 60.265 62.300 -0.102 0.000 0.998 127 V CB 2.056 33.831 31.823 -0.081 0.000 1.042 127 V HN -0.070 nan 8.190 nan 0.000 0.433 128 P HA 0.217 nan 4.420 nan 0.000 0.269 128 P C 0.646 177.701 177.300 -0.408 0.000 1.215 128 P CA -0.312 62.551 63.100 -0.395 0.000 0.780 128 P CB 0.711 31.939 31.700 -0.788 0.000 0.898 129 L N 3.595 124.684 121.223 -0.224 0.000 2.042 129 L HA -0.221 4.115 4.340 -0.008 0.000 0.210 129 L C 2.175 178.984 176.870 -0.103 0.000 1.076 129 L CA 1.963 56.751 54.840 -0.088 0.000 0.749 129 L CB -1.760 40.287 42.059 -0.021 0.000 0.893 129 L HN 0.500 nan 8.230 nan 0.000 0.432 130 Y N -0.924 119.342 120.300 -0.057 0.000 2.274 130 Y HA -0.169 4.376 4.550 -0.009 0.000 0.290 130 Y C 2.511 178.437 175.900 0.044 0.000 1.145 130 Y CA 1.572 59.635 58.100 -0.062 0.000 1.203 130 Y CB -1.110 37.274 38.460 -0.126 0.000 0.984 130 Y HN 0.223 nan 8.280 nan 0.000 0.533 131 K N -0.145 120.042 120.400 -0.355 0.000 2.025 131 K HA -0.245 4.070 4.320 -0.008 0.000 0.207 131 K C 2.185 178.815 176.600 0.050 0.000 1.049 131 K CA 1.530 57.785 56.287 -0.053 0.000 0.933 131 K CB -0.477 31.888 32.500 -0.225 0.000 0.714 131 K HN 0.476 nan 8.250 nan 0.000 0.438 132 H N 0.648 119.664 119.070 -0.090 0.000 2.352 132 H HA -0.059 4.493 4.556 -0.006 0.000 0.299 132 H C 1.695 177.028 175.328 0.008 0.000 1.097 132 H CA 1.994 58.019 56.048 -0.038 0.000 1.311 132 H CB -0.150 29.579 29.762 -0.054 0.000 1.377 132 H HN 0.177 nan 8.280 nan 0.000 0.504 133 L N -0.523 120.655 121.223 -0.076 0.000 2.093 133 L HA -0.074 4.261 4.340 -0.008 0.000 0.208 133 L C 2.832 179.677 176.870 -0.040 0.000 1.085 133 L CA 0.816 55.596 54.840 -0.100 0.000 0.755 133 L CB -0.716 41.320 42.059 -0.038 0.000 0.904 133 L HN 0.409 nan 8.230 nan 0.000 0.435 134 A N 0.324 123.170 122.820 0.043 0.000 1.883 134 A HA -0.252 4.063 4.320 -0.008 0.000 0.217 134 A C 1.927 179.505 177.584 -0.010 0.000 1.186 134 A CA 2.111 54.180 52.037 0.053 0.000 0.624 134 A CB -0.547 18.532 19.000 0.132 0.000 0.822 134 A HN 0.363 nan 8.150 nan 0.000 0.444 135 D N 0.148 120.531 120.400 -0.029 0.000 2.104 135 D HA -0.136 4.499 4.640 -0.008 0.000 0.194 135 D C 1.951 178.202 176.300 -0.082 0.000 0.994 135 D CA 1.130 55.104 54.000 -0.043 0.000 0.830 135 D CB -0.483 40.311 40.800 -0.010 0.000 0.959 135 D HN 0.447 nan 8.370 nan 0.000 0.452 136 L N 0.875 121.992 121.223 -0.177 0.000 2.127 136 L HA -0.155 4.180 4.340 -0.008 0.000 0.211 136 L C 2.131 178.965 176.870 -0.059 0.000 1.089 136 L CA 1.433 56.182 54.840 -0.152 0.000 0.757 136 L CB -0.354 41.566 42.059 -0.231 0.000 0.899 136 L HN 0.092 nan 8.230 nan 0.000 0.434 137 S N -2.086 113.593 115.700 -0.035 0.000 2.557 137 S HA 0.096 4.562 4.470 -0.008 0.000 0.223 137 S C 0.724 175.332 174.600 0.013 0.000 0.969 137 S CA -0.477 57.728 58.200 0.009 0.000 0.927 137 S CB 0.122 63.349 63.200 0.044 0.000 0.806 137 S HN 0.254 nan 8.310 nan 0.000 0.489 138 K N 1.364 121.759 120.400 -0.009 0.000 3.156 138 K HA -0.125 4.190 4.320 -0.008 0.000 0.266 138 K C -0.734 175.854 176.600 -0.020 0.000 0.966 138 K CA 0.544 56.823 56.287 -0.014 0.000 0.719 138 K CB -2.070 30.424 32.500 -0.009 0.000 1.333 138 K HN 0.460 nan 8.250 nan 0.000 0.468 139 S N 0.479 116.164 115.700 -0.026 0.000 2.617 139 S HA 0.250 4.716 4.470 -0.008 0.000 0.283 139 S C 0.137 174.672 174.600 -0.108 0.000 1.189 139 S CA -0.983 57.185 58.200 -0.053 0.000 1.036 139 S CB 1.657 64.844 63.200 -0.023 0.000 1.014 139 S HN 0.329 nan 8.310 nan 0.000 0.522 140 K N 0.651 120.967 120.400 -0.140 0.000 2.295 140 K HA 0.197 4.512 4.320 -0.008 0.000 0.270 140 K C 0.527 176.930 176.600 -0.327 0.000 1.011 140 K CA 0.049 56.227 56.287 -0.182 0.000 0.953 140 K CB 0.367 32.779 32.500 -0.148 0.000 0.956 140 K HN 0.731 nan 8.250 nan 0.000 0.477 141 T N -1.151 113.158 114.554 -0.407 0.000 3.231 141 T HA 0.134 4.480 4.350 -0.008 0.000 0.292 141 T C -0.524 173.895 174.700 -0.469 0.000 1.001 141 T CA -0.312 61.277 62.100 -0.852 0.000 0.920 141 T CB -0.157 68.215 68.868 -0.827 0.000 1.140 141 T HN 0.408 nan 8.240 nan 0.000 0.525 142 S N 1.706 117.268 115.700 -0.230 0.000 2.279 142 S HA 0.594 5.059 4.470 -0.008 0.000 0.176 142 S C -2.899 171.666 174.600 -0.058 0.000 1.554 142 S CA -0.984 57.163 58.200 -0.088 0.000 1.242 142 S CB 1.052 64.218 63.200 -0.056 0.000 1.163 142 S HN 0.298 nan 8.310 nan 0.000 0.449 143 P HA 0.458 nan 4.420 nan 0.000 0.283 143 P C -0.608 176.664 177.300 -0.047 0.000 1.278 143 P CA -0.728 62.377 63.100 0.007 0.000 0.834 143 P CB 0.605 32.340 31.700 0.059 0.000 1.150 144 Y N -1.000 119.305 120.300 0.009 0.000 2.459 144 Y HA 0.188 4.734 4.550 -0.006 0.000 0.349 144 Y C 0.928 176.822 175.900 -0.010 0.000 1.266 144 Y CA 0.251 58.350 58.100 -0.002 0.000 1.483 144 Y CB 0.260 38.712 38.460 -0.014 0.000 1.362 144 Y HN -0.051 nan 8.280 nan 0.000 0.628 145 V N 3.940 123.943 119.914 0.148 0.000 2.448 145 V HA 0.301 4.416 4.120 -0.008 0.000 0.295 145 V C -0.358 175.782 176.094 0.077 0.000 1.025 145 V CA -0.987 61.363 62.300 0.084 0.000 0.859 145 V CB 1.331 33.171 31.823 0.028 0.000 0.988 145 V HN 0.494 nan 8.190 nan 0.000 0.431 146 L N 7.575 128.853 121.223 0.092 0.000 2.334 146 L HA 0.514 4.850 4.340 -0.008 0.000 0.277 146 L C -2.158 174.794 176.870 0.138 0.000 1.075 146 L CA -1.716 53.178 54.840 0.090 0.000 0.804 146 L CB 1.724 43.881 42.059 0.163 0.000 1.174 146 L HN 0.406 nan 8.230 nan 0.000 0.438 147 P HA 0.107 nan 4.420 nan 0.000 0.278 147 P C -0.607 176.906 177.300 0.355 0.000 1.238 147 P CA -0.364 62.833 63.100 0.161 0.000 0.794 147 P CB 1.261 33.033 31.700 0.120 0.000 0.955 148 V N 4.892 124.915 119.914 0.181 0.000 2.521 148 V HA 0.109 4.224 4.120 -0.008 0.000 0.286 148 V C -1.660 174.627 176.094 0.322 0.000 1.034 148 V CA -1.149 61.302 62.300 0.251 0.000 1.045 148 V CB 0.152 31.981 31.823 0.010 0.000 0.974 148 V HN 0.580 nan 8.190 nan 0.000 0.480 149 P HA 0.250 nan 4.420 nan 0.000 0.282 149 P C -0.928 176.415 177.300 0.072 0.000 1.274 149 P CA -0.300 62.936 63.100 0.227 0.000 0.770 149 P CB 0.396 32.182 31.700 0.143 0.000 0.867 150 F N 3.786 123.704 119.950 -0.054 0.000 2.375 150 F HA 0.283 4.805 4.527 -0.008 0.000 0.362 150 F C 0.749 176.504 175.800 -0.075 0.000 1.129 150 F CA -0.245 57.704 58.000 -0.085 0.000 1.154 150 F CB 0.353 39.292 39.000 -0.102 0.000 1.205 150 F HN 0.080 nan 8.300 nan 0.000 0.513 151 L N 3.909 125.138 121.223 0.011 0.000 2.272 151 L HA 0.302 4.638 4.340 -0.008 0.000 0.289 151 L C 0.530 177.414 176.870 0.023 0.000 1.032 151 L CA -0.320 54.508 54.840 -0.020 0.000 0.810 151 L CB 0.925 42.935 42.059 -0.082 0.000 1.205 151 L HN 0.535 nan 8.230 nan 0.000 0.422 152 N N 2.766 121.489 118.700 0.038 0.000 2.508 152 N HA 0.106 4.841 4.740 -0.008 0.000 0.253 152 N C 0.835 176.405 175.510 0.100 0.000 1.145 152 N CA -0.360 52.745 53.050 0.092 0.000 0.973 152 N CB 0.873 39.435 38.487 0.125 0.000 1.305 152 N HN 0.599 nan 8.380 nan 0.000 0.506 153 V N 1.758 121.753 119.914 0.135 0.000 3.471 153 V HA 0.310 4.425 4.120 -0.008 0.000 0.258 153 V C 0.545 176.744 176.094 0.174 0.000 1.192 153 V CA 0.326 62.754 62.300 0.212 0.000 1.116 153 V CB -0.187 31.771 31.823 0.225 0.000 0.792 153 V HN 0.438 nan 8.190 nan 0.000 0.459 154 L N 1.627 122.937 121.223 0.145 0.000 2.445 154 L HA 0.647 4.982 4.340 -0.008 0.000 0.262 154 L C -1.650 175.326 176.870 0.177 0.000 0.974 154 L CA -0.384 54.509 54.840 0.088 0.000 0.822 154 L CB 2.349 44.385 42.059 -0.039 0.000 1.339 154 L HN 0.266 nan 8.230 nan 0.000 0.409 155 N N 2.769 121.537 118.700 0.113 0.000 2.265 155 N HA 0.747 5.482 4.740 -0.008 0.000 0.300 155 N C -0.727 174.860 175.510 0.129 0.000 1.148 155 N CA -0.521 52.627 53.050 0.164 0.000 0.772 155 N CB 2.458 41.008 38.487 0.106 0.000 1.434 155 N HN 0.723 nan 8.380 nan 0.000 0.481 156 G N -1.385 107.532 108.800 0.194 0.000 3.135 156 G HA2 0.833 4.788 3.960 -0.008 0.000 0.278 156 G HA3 0.833 4.788 3.960 -0.008 0.000 0.278 156 G C -0.493 174.495 174.900 0.147 0.000 1.302 156 G CA -0.315 44.880 45.100 0.159 0.000 0.880 156 G HN 0.826 nan 8.290 nan 0.000 0.574 164 L N 1.581 122.773 121.223 -0.051 0.000 2.534 164 L HA 0.616 4.952 4.340 -0.008 0.000 0.271 164 L C 1.134 178.022 176.870 0.029 0.000 1.178 164 L CA 1.009 55.842 54.840 -0.011 0.000 0.907 164 L CB 0.761 42.816 42.059 -0.007 0.000 1.164 164 L HN 0.795 nan 8.230 nan 0.000 0.482 165 A N 5.767 128.591 122.820 0.008 0.000 1.975 165 A HA 0.200 4.515 4.320 -0.008 0.000 0.215 165 A C 1.084 178.732 177.584 0.108 0.000 1.170 165 A CA 0.225 52.306 52.037 0.073 0.000 0.656 165 A CB -0.491 18.299 19.000 -0.350 0.000 0.821 165 A HN 0.726 nan 8.150 nan 0.000 0.449 166 L N 0.701 121.965 121.223 0.068 0.000 2.499 166 L HA -0.032 4.304 4.340 -0.008 0.000 0.273 166 L C 1.521 178.473 176.870 0.136 0.000 1.195 166 L CA 0.052 54.930 54.840 0.063 0.000 0.882 166 L CB 0.525 42.545 42.059 -0.066 0.000 1.133 166 L HN 0.578 nan 8.230 nan 0.000 0.483 167 Q N 2.614 122.454 119.800 0.068 0.000 1.984 167 Q HA -0.015 4.320 4.340 -0.008 0.000 0.196 167 Q C 0.005 176.051 176.000 0.075 0.000 0.975 167 Q CA 1.116 56.977 55.803 0.097 0.000 0.827 167 Q CB 0.400 29.179 28.738 0.069 0.000 0.894 167 Q HN 0.636 nan 8.270 nan 0.000 0.438 168 E N -0.377 119.777 120.200 -0.076 0.000 2.179 168 E HA 0.325 4.670 4.350 -0.008 0.000 0.275 168 E C -1.543 174.890 176.600 -0.279 0.000 0.945 168 E CA -0.450 55.924 56.400 -0.044 0.000 0.792 168 E CB 1.349 31.034 29.700 -0.025 0.000 1.125 168 E HN 0.110 nan 8.360 nan 0.000 0.397 169 F N 3.065 123.021 119.950 0.011 0.000 2.500 169 F HA 0.401 4.923 4.527 -0.008 0.000 0.349 169 F C -0.103 175.707 175.800 0.016 0.000 1.127 169 F CA -0.607 57.391 58.000 -0.004 0.000 0.998 169 F CB 0.918 39.899 39.000 -0.032 0.000 1.237 169 F HN 0.191 nan 8.300 nan 0.000 0.439 170 M N 4.713 124.395 119.600 0.137 0.000 2.644 170 M HA 0.661 5.137 4.480 -0.008 0.000 0.316 170 M C -0.639 175.685 176.300 0.039 0.000 1.200 170 M CA -1.004 54.359 55.300 0.105 0.000 0.944 170 M CB 2.593 35.285 32.600 0.153 0.000 1.691 170 M HN 0.474 nan 8.290 nan 0.000 0.471 171 I N -0.412 120.142 120.570 -0.028 0.000 2.530 171 I HA 0.927 5.093 4.170 -0.008 0.000 0.297 171 I C -0.758 175.188 176.117 -0.284 0.000 1.011 171 I CA -0.776 60.458 61.300 -0.110 0.000 1.107 171 I CB 1.981 39.949 38.000 -0.053 0.000 1.285 171 I HN 0.679 nan 8.210 nan 0.000 0.436 172 A N 5.692 128.264 122.820 -0.414 0.000 2.545 172 A HA 0.697 5.012 4.320 -0.008 0.000 0.300 172 A C -2.621 174.752 177.584 -0.352 0.000 1.252 172 A CA -1.481 50.164 52.037 -0.653 0.000 0.753 172 A CB 0.418 18.581 19.000 -1.396 0.000 1.144 172 A HN 0.574 nan 8.150 nan 0.000 0.457 173 P HA 0.045 nan 4.420 nan 0.000 0.244 173 P C 1.207 178.519 177.300 0.020 0.000 1.723 173 P CA 0.415 63.447 63.100 -0.113 0.000 1.110 173 P CB -0.459 31.149 31.700 -0.153 0.000 1.972 174 T N -2.635 111.915 114.554 -0.007 0.000 3.035 174 T HA -0.047 4.298 4.350 -0.008 0.000 0.268 174 T C 1.977 176.778 174.700 0.168 0.000 1.109 174 T CA 1.121 63.276 62.100 0.092 0.000 1.119 174 T CB -0.724 68.191 68.868 0.077 0.000 0.900 174 T HN 0.242 nan 8.240 nan 0.000 0.503 175 G N 1.073 109.936 108.800 0.105 0.000 2.650 175 G HA2 0.429 4.384 3.960 -0.008 0.000 0.214 175 G HA3 0.429 4.384 3.960 -0.008 0.000 0.214 175 G C 0.680 175.637 174.900 0.095 0.000 1.136 175 G CA 0.102 45.257 45.100 0.091 0.000 0.789 175 G HN 0.844 nan 8.290 nan 0.000 0.536 176 A N -0.030 122.853 122.820 0.105 0.000 2.346 176 A HA 0.562 4.878 4.320 -0.008 0.000 0.252 176 A C 1.290 178.916 177.584 0.071 0.000 1.089 176 A CA -0.138 51.887 52.037 -0.021 0.000 0.797 176 A CB 0.631 19.490 19.000 -0.235 0.000 1.047 176 A HN 0.100 nan 8.150 nan 0.000 0.494 177 K N -0.400 119.962 120.400 -0.063 0.000 2.367 177 K HA 0.114 4.430 4.320 -0.008 0.000 0.195 177 K C 0.419 176.976 176.600 -0.072 0.000 1.060 177 K CA 1.210 57.518 56.287 0.035 0.000 1.022 177 K CB 0.269 32.780 32.500 0.018 0.000 0.894 177 K HN 0.933 nan 8.250 nan 0.000 0.540 178 T N -3.521 110.784 114.554 -0.415 0.000 2.864 178 T HA 0.336 4.681 4.350 -0.008 0.000 0.299 178 T C 0.595 174.709 174.700 -0.976 0.000 1.166 178 T CA -0.853 60.961 62.100 -0.477 0.000 1.007 178 T CB 0.991 69.742 68.868 -0.194 0.000 1.219 178 T HN -0.055 nan 8.240 nan 0.000 0.506 179 F N 1.658 121.174 119.950 -0.724 0.000 2.146 179 F HA 0.153 4.675 4.527 -0.008 0.000 0.298 179 F C 2.598 178.195 175.800 -0.337 0.000 1.096 179 F CA 1.894 59.587 58.000 -0.511 0.000 1.275 179 F CB -0.727 38.215 39.000 -0.097 0.000 1.008 179 F HN 0.798 nan 8.300 nan 0.000 0.480 180 A N 0.069 122.788 122.820 -0.167 0.000 1.892 180 A HA -0.310 4.006 4.320 -0.008 0.000 0.218 180 A C 2.253 179.659 177.584 -0.297 0.000 1.188 180 A CA 2.120 54.048 52.037 -0.181 0.000 0.631 180 A CB -1.133 17.829 19.000 -0.064 0.000 0.822 180 A HN 0.609 nan 8.150 nan 0.000 0.447 181 E N -0.399 119.612 120.200 -0.315 0.000 2.106 181 E HA -0.066 4.279 4.350 -0.008 0.000 0.192 181 E C 2.168 178.544 176.600 -0.374 0.000 0.984 181 E CA 0.822 57.048 56.400 -0.290 0.000 0.806 181 E CB -0.227 29.324 29.700 -0.249 0.000 0.750 181 E HN 0.548 nan 8.360 nan 0.000 0.458 182 A N 1.232 123.736 122.820 -0.527 0.000 1.883 182 A HA -0.185 4.130 4.320 -0.008 0.000 0.217 182 A C 2.114 179.414 177.584 -0.472 0.000 1.186 182 A CA 1.232 52.973 52.037 -0.493 0.000 0.624 182 A CB -0.651 18.013 19.000 -0.560 0.000 0.822 182 A HN 0.362 nan 8.150 nan 0.000 0.444 183 L N 0.014 120.862 121.223 -0.625 0.000 2.056 183 L HA -0.104 4.231 4.340 -0.008 0.000 0.207 183 L C 2.483 179.182 176.870 -0.286 0.000 1.078 183 L CA 2.412 56.952 54.840 -0.500 0.000 0.749 183 L CB -0.818 40.904 42.059 -0.563 0.000 0.901 183 L HN 0.545 nan 8.230 nan 0.000 0.433 184 R N -0.424 119.928 120.500 -0.247 0.000 2.073 184 R HA -0.171 4.164 4.340 -0.008 0.000 0.234 184 R C 2.379 178.595 176.300 -0.140 0.000 1.134 184 R CA 2.142 58.157 56.100 -0.141 0.000 0.952 184 R CB -0.497 29.735 30.300 -0.114 0.000 0.850 184 R HN 0.423 nan 8.270 nan 0.000 0.433 185 I N 0.598 121.015 120.570 -0.255 0.000 2.208 185 I HA -0.204 3.961 4.170 -0.008 0.000 0.245 185 I C 2.441 178.419 176.117 -0.231 0.000 1.097 185 I CA 1.596 62.646 61.300 -0.417 0.000 1.363 185 I CB -0.543 37.088 38.000 -0.616 0.000 1.051 185 I HN 0.510 nan 8.210 nan 0.000 0.413 186 G N 0.140 108.814 108.800 -0.210 0.000 2.418 186 G HA2 -0.298 3.658 3.960 -0.008 0.000 0.217 186 G HA3 -0.298 3.658 3.960 -0.008 0.000 0.217 186 G C 1.793 176.638 174.900 -0.091 0.000 1.158 186 G CA 1.080 46.091 45.100 -0.148 0.000 0.771 186 G HN 0.510 nan 8.290 nan 0.000 0.545 187 S N 0.401 116.037 115.700 -0.106 0.000 2.383 187 S HA -0.039 4.427 4.470 -0.008 0.000 0.227 187 S C 2.000 176.580 174.600 -0.034 0.000 1.026 187 S CA 1.650 59.782 58.200 -0.112 0.000 0.981 187 S CB -0.277 62.900 63.200 -0.039 0.000 0.818 187 S HN 0.544 nan 8.310 nan 0.000 0.472 188 E N 0.666 120.919 120.200 0.089 0.000 2.072 188 E HA -0.045 4.301 4.350 -0.008 0.000 0.191 188 E C 2.157 178.851 176.600 0.156 0.000 0.985 188 E CA 1.213 57.730 56.400 0.194 0.000 0.801 188 E CB -0.277 29.574 29.700 0.251 0.000 0.750 188 E HN 0.390 nan 8.360 nan 0.000 0.452 189 V N 0.761 120.758 119.914 0.137 0.000 2.343 189 V HA -0.276 3.839 4.120 -0.008 0.000 0.247 189 V C 2.055 178.190 176.094 0.068 0.000 1.051 189 V CA 1.913 64.279 62.300 0.111 0.000 1.036 189 V CB -0.549 31.331 31.823 0.094 0.000 0.654 189 V HN 0.347 nan 8.190 nan 0.000 0.451 190 Y N 1.090 121.332 120.300 -0.095 0.000 2.128 190 Y HA -0.305 4.240 4.550 -0.007 0.000 0.284 190 Y C 2.510 178.348 175.900 -0.104 0.000 1.154 190 Y CA 2.235 60.248 58.100 -0.145 0.000 1.149 190 Y CB -0.590 37.709 38.460 -0.268 0.000 0.976 190 Y HN 0.450 nan 8.280 nan 0.000 0.505 191 H N -0.890 118.153 119.070 -0.046 0.000 2.389 191 H HA -0.118 4.433 4.556 -0.008 0.000 0.299 191 H C 2.096 177.347 175.328 -0.127 0.000 1.081 191 H CA 1.115 57.083 56.048 -0.134 0.000 1.345 191 H CB -0.057 29.709 29.762 0.008 0.000 1.393 191 H HN 0.373 nan 8.280 nan 0.000 0.520 192 N N 0.580 119.309 118.700 0.049 0.000 2.244 192 N HA -0.119 4.616 4.740 -0.008 0.000 0.183 192 N C 1.897 177.387 175.510 -0.033 0.000 1.016 192 N CA 0.638 53.695 53.050 0.011 0.000 0.866 192 N CB -0.010 38.490 38.487 0.022 0.000 0.980 192 N HN 0.230 nan 8.380 nan 0.000 0.430 193 L N 1.966 123.146 121.223 -0.071 0.000 2.093 193 L HA -0.048 4.287 4.340 -0.008 0.000 0.208 193 L C 2.152 178.947 176.870 -0.125 0.000 1.085 193 L CA 1.701 56.490 54.840 -0.086 0.000 0.755 193 L CB -0.466 41.540 42.059 -0.089 0.000 0.904 193 L HN -0.070 nan 8.230 nan 0.000 0.435 194 K N -1.195 119.068 120.400 -0.228 0.000 2.057 194 K HA -0.161 4.154 4.320 -0.008 0.000 0.207 194 K C 2.338 178.884 176.600 -0.090 0.000 1.049 194 K CA 1.384 57.542 56.287 -0.214 0.000 0.931 194 K CB -0.162 32.146 32.500 -0.320 0.000 0.714 194 K HN 0.414 nan 8.250 nan 0.000 0.440 195 S N 0.790 116.452 115.700 -0.064 0.000 2.356 195 S HA -0.063 4.402 4.470 -0.008 0.000 0.223 195 S C 1.905 176.497 174.600 -0.015 0.000 1.032 195 S CA 0.931 59.113 58.200 -0.030 0.000 1.005 195 S CB -0.154 63.033 63.200 -0.021 0.000 0.867 195 S HN 0.262 nan 8.310 nan 0.000 0.449 196 L N 0.687 121.903 121.223 -0.011 0.000 2.083 196 L HA -0.091 4.244 4.340 -0.008 0.000 0.209 196 L C 2.715 179.617 176.870 0.053 0.000 1.083 196 L CA 1.458 56.303 54.840 0.009 0.000 0.752 196 L CB -1.042 41.024 42.059 0.011 0.000 0.899 196 L HN 0.341 nan 8.230 nan 0.000 0.433 197 T N -0.341 114.253 114.554 0.066 0.000 2.708 197 T HA -0.186 4.159 4.350 -0.008 0.000 0.266 197 T C 1.898 176.698 174.700 0.166 0.000 1.037 197 T CA 1.288 63.487 62.100 0.166 0.000 1.146 197 T CB -0.074 68.814 68.868 0.032 0.000 0.865 197 T HN 0.298 nan 8.240 nan 0.000 0.435 198 K N 0.899 121.336 120.400 0.063 0.000 2.148 198 K HA -0.014 4.301 4.320 -0.008 0.000 0.204 198 K C 2.396 179.010 176.600 0.024 0.000 1.050 198 K CA 0.959 57.271 56.287 0.043 0.000 0.942 198 K CB -0.051 32.456 32.500 0.012 0.000 0.724 198 K HN 0.281 nan 8.250 nan 0.000 0.446 199 K N 0.498 120.902 120.400 0.007 0.000 2.097 199 K HA -0.086 4.230 4.320 -0.008 0.000 0.205 199 K C 2.177 178.736 176.600 -0.067 0.000 1.050 199 K CA 1.153 57.425 56.287 -0.025 0.000 0.938 199 K CB 0.040 32.523 32.500 -0.029 0.000 0.718 199 K HN 0.074 nan 8.250 nan 0.000 0.442 200 R N -0.983 119.462 120.500 -0.093 0.000 2.156 200 R HA 0.031 4.366 4.340 -0.008 0.000 0.207 200 R C 0.934 176.940 176.300 -0.489 0.000 1.040 200 R CA 0.829 56.737 56.100 -0.320 0.000 1.013 200 R CB 0.320 30.338 30.300 -0.470 0.000 0.931 200 R HN 0.206 nan 8.270 nan 0.000 0.465 201 Y N -0.585 119.695 120.300 -0.034 0.000 2.557 201 Y HA 0.365 4.910 4.550 -0.008 0.000 0.247 201 Y C 0.558 176.443 175.900 -0.026 0.000 1.164 201 Y CA 0.117 58.197 58.100 -0.032 0.000 1.218 201 Y CB 1.606 40.043 38.460 -0.038 0.000 1.210 201 Y HN 0.136 nan 8.280 nan 0.000 0.529 202 G N 0.290 109.137 108.800 0.079 0.000 2.675 202 G HA2 0.060 4.015 3.960 -0.008 0.000 0.686 202 G HA3 0.060 4.015 3.960 -0.008 0.000 0.686 202 G C 0.707 175.634 174.900 0.045 0.000 1.215 202 G CA -0.487 44.640 45.100 0.045 0.000 0.777 202 G HN 0.416 nan 8.290 nan 0.000 0.638 203 A N 0.732 123.566 122.820 0.024 0.000 1.892 203 A HA 0.025 4.340 4.320 -0.008 0.000 0.218 203 A C 2.830 180.426 177.584 0.021 0.000 1.188 203 A CA 3.163 55.211 52.037 0.018 0.000 0.631 203 A CB -0.843 18.164 19.000 0.011 0.000 0.822 203 A HN 1.743 nan 8.150 nan 0.000 0.447 204 S N -0.243 115.470 115.700 0.022 0.000 2.419 204 S HA -0.051 4.414 4.470 -0.008 0.000 0.235 204 S C 2.071 176.681 174.600 0.018 0.000 1.019 204 S CA 1.050 59.261 58.200 0.019 0.000 0.982 204 S CB -0.428 62.782 63.200 0.018 0.000 0.789 204 S HN 0.837 nan 8.310 nan 0.000 0.490 205 A N 0.982 123.818 122.820 0.026 0.000 2.172 205 A HA 0.179 4.494 4.320 -0.008 0.000 0.216 205 A C 2.074 179.656 177.584 -0.004 0.000 1.154 205 A CA 1.238 53.282 52.037 0.012 0.000 0.701 205 A CB -0.752 18.278 19.000 0.050 0.000 0.789 205 A HN 0.514 nan 8.150 nan 0.000 0.465 206 G N -0.330 108.474 108.800 0.007 0.000 2.683 206 G HA2 -0.003 3.952 3.960 -0.008 0.000 0.213 206 G HA3 -0.003 3.952 3.960 -0.008 0.000 0.213 206 G C 0.488 175.394 174.900 0.010 0.000 1.142 206 G CA -0.221 44.877 45.100 -0.004 0.000 0.793 206 G HN 0.645 nan 8.290 nan 0.000 0.534 207 N N 0.489 119.200 118.700 0.019 0.000 2.497 207 N HA 0.351 5.087 4.740 -0.008 0.000 0.268 207 N C 0.206 175.740 175.510 0.040 0.000 1.171 207 N CA -0.448 52.621 53.050 0.032 0.000 0.948 207 N CB 1.970 40.473 38.487 0.026 0.000 1.069 207 N HN 0.125 nan 8.380 nan 0.000 0.460 208 V N 0.147 120.100 119.914 0.064 0.000 2.953 208 V HA 0.677 4.792 4.120 -0.008 0.000 0.304 208 V C 0.983 177.115 176.094 0.063 0.000 1.073 208 V CA -0.591 61.758 62.300 0.082 0.000 1.064 208 V CB 0.951 32.847 31.823 0.123 0.000 1.047 208 V HN 0.621 nan 8.190 nan 0.000 0.478 209 G N 0.923 109.763 108.800 0.066 0.000 2.531 209 G HA2 0.303 4.258 3.960 -0.008 0.000 0.281 209 G HA3 0.303 4.258 3.960 -0.008 0.000 0.281 209 G C 0.171 175.105 174.900 0.056 0.000 1.382 209 G CA 0.040 45.173 45.100 0.054 0.000 1.045 209 G HN 0.756 nan 8.290 nan 0.000 0.533 210 D N -0.461 119.967 120.400 0.048 0.000 2.182 210 D HA -0.064 4.571 4.640 -0.008 0.000 0.201 210 D C 1.931 178.261 176.300 0.049 0.000 0.986 210 D CA 1.071 55.096 54.000 0.041 0.000 0.847 210 D CB 0.236 41.052 40.800 0.026 0.000 0.942 210 D HN 0.567 nan 8.370 nan 0.000 0.467 211 E N -1.132 119.105 120.200 0.063 0.000 2.481 211 E HA 0.250 4.596 4.350 -0.008 0.000 0.198 211 E C 1.037 177.684 176.600 0.078 0.000 1.027 211 E CA 0.249 56.704 56.400 0.093 0.000 0.900 211 E CB 0.848 30.625 29.700 0.128 0.000 0.993 211 E HN 0.253 nan 8.360 nan 0.000 0.482 212 G N 1.250 110.092 108.800 0.071 0.000 2.175 212 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.244 212 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.244 212 G C 0.561 175.540 174.900 0.132 0.000 0.982 212 G CA -0.138 45.001 45.100 0.066 0.000 0.641 212 G HN 0.459 nan 8.290 nan 0.000 0.527 213 G N -0.617 108.266 108.800 0.137 0.000 2.562 213 G HA2 0.703 4.659 3.960 -0.008 0.000 0.275 213 G HA3 0.703 4.659 3.960 -0.008 0.000 0.275 213 G C 0.557 175.554 174.900 0.162 0.000 1.196 213 G CA 0.295 45.520 45.100 0.207 0.000 0.908 213 G HN 1.477 nan 8.290 nan 0.000 0.524 214 V N -2.118 117.871 119.914 0.124 0.000 2.904 214 V HA 0.763 4.878 4.120 -0.008 0.000 0.305 214 V C 0.542 176.630 176.094 -0.011 0.000 1.067 214 V CA -0.416 61.901 62.300 0.028 0.000 1.044 214 V CB 1.419 33.219 31.823 -0.039 0.000 1.050 214 V HN 1.338 nan 8.190 nan 0.000 0.475 215 A N 2.781 125.575 122.820 -0.045 0.000 3.317 215 A HA 0.698 5.013 4.320 -0.008 0.000 0.307 215 A C -2.272 175.233 177.584 -0.132 0.000 1.003 215 A CA -1.151 50.844 52.037 -0.070 0.000 0.882 215 A CB -0.383 18.604 19.000 -0.022 0.000 1.136 215 A HN 0.788 nan 8.150 nan 0.000 0.488 216 P HA 0.137 nan 4.420 nan 0.000 0.272 216 P C -0.565 176.543 177.300 -0.320 0.000 1.230 216 P CA -0.261 62.611 63.100 -0.380 0.000 0.788 216 P CB 0.520 31.692 31.700 -0.880 0.000 0.949 217 N N 1.813 120.382 118.700 -0.219 0.000 2.421 217 N HA 0.185 4.921 4.740 -0.008 0.000 0.260 217 N C -0.185 175.248 175.510 -0.128 0.000 1.173 217 N CA 0.339 53.320 53.050 -0.116 0.000 0.960 217 N CB -0.408 38.066 38.487 -0.022 0.000 1.273 217 N HN 0.355 nan 8.380 nan 0.000 0.497 218 I N 1.877 122.350 120.570 -0.161 0.000 2.474 218 I HA 0.138 4.303 4.170 -0.008 0.000 0.294 218 I C 1.122 177.195 176.117 -0.073 0.000 1.005 218 I CA -0.697 60.526 61.300 -0.127 0.000 1.113 218 I CB 2.131 39.988 38.000 -0.238 0.000 1.289 218 I HN 0.161 nan 8.210 nan 0.000 0.436 219 Q N 2.331 122.111 119.800 -0.032 0.000 2.089 219 Q HA 0.060 4.396 4.340 -0.008 0.000 0.195 219 Q C 0.787 176.772 176.000 -0.025 0.000 0.963 219 Q CA 0.986 56.776 55.803 -0.022 0.000 0.834 219 Q CB -0.220 28.518 28.738 -0.000 0.000 0.906 219 Q HN 0.788 nan 8.270 nan 0.000 0.452 220 T N -3.332 111.208 114.554 -0.024 0.000 2.908 220 T HA 0.723 5.068 4.350 -0.008 0.000 0.290 220 T C 0.939 175.621 174.700 -0.032 0.000 1.034 220 T CA -0.234 61.858 62.100 -0.012 0.000 1.010 220 T CB 2.007 70.879 68.868 0.008 0.000 1.068 220 T HN 0.078 nan 8.240 nan 0.000 0.481 221 A N 1.203 124.036 122.820 0.022 0.000 1.883 221 A HA -0.120 4.196 4.320 -0.008 0.000 0.217 221 A C 2.194 179.739 177.584 -0.065 0.000 1.186 221 A CA 2.275 54.356 52.037 0.074 0.000 0.624 221 A CB -1.274 17.824 19.000 0.163 0.000 0.822 221 A HN 1.099 nan 8.150 nan 0.000 0.444 222 E N 0.014 120.199 120.200 -0.025 0.000 2.070 222 E HA -0.295 4.051 4.350 -0.008 0.000 0.197 222 E C 1.978 178.528 176.600 -0.084 0.000 1.004 222 E CA 1.792 58.174 56.400 -0.029 0.000 0.805 222 E CB -0.345 29.440 29.700 0.141 0.000 0.744 222 E HN 0.728 nan 8.360 nan 0.000 0.451 223 E N -0.279 119.888 120.200 -0.054 0.000 2.110 223 E HA -0.220 4.125 4.350 -0.008 0.000 0.193 223 E C 1.916 178.430 176.600 -0.144 0.000 0.988 223 E CA 1.053 57.425 56.400 -0.047 0.000 0.804 223 E CB -0.201 29.492 29.700 -0.011 0.000 0.745 223 E HN 0.428 nan 8.360 nan 0.000 0.458 224 A N 0.668 123.312 122.820 -0.294 0.000 1.929 224 A HA -0.063 4.253 4.320 -0.008 0.000 0.216 224 A C 2.126 179.425 177.584 -0.476 0.000 1.176 224 A CA 0.729 52.445 52.037 -0.534 0.000 0.628 224 A CB -0.372 17.973 19.000 -1.092 0.000 0.816 224 A HN 0.276 nan 8.150 nan 0.000 0.444 225 L N -0.721 120.244 121.223 -0.431 0.000 2.131 225 L HA -0.107 4.228 4.340 -0.008 0.000 0.206 225 L C 1.997 178.711 176.870 -0.260 0.000 1.087 225 L CA 1.028 55.604 54.840 -0.440 0.000 0.767 225 L CB -0.445 41.015 42.059 -0.999 0.000 0.917 225 L HN 0.254 nan 8.230 nan 0.000 0.441 226 D N 0.080 120.390 120.400 -0.150 0.000 2.123 226 D HA -0.199 4.436 4.640 -0.008 0.000 0.196 226 D C 2.063 178.377 176.300 0.024 0.000 0.992 226 D CA 1.125 55.166 54.000 0.068 0.000 0.833 226 D CB -0.139 40.721 40.800 0.100 0.000 0.954 226 D HN 0.102 nan 8.370 nan 0.000 0.455 227 L N 0.811 122.018 121.223 -0.027 0.000 2.042 227 L HA -0.138 4.198 4.340 -0.008 0.000 0.210 227 L C 2.128 178.985 176.870 -0.020 0.000 1.076 227 L CA 1.428 56.261 54.840 -0.012 0.000 0.749 227 L CB -0.492 41.544 42.059 -0.038 0.000 0.893 227 L HN -0.000 nan 8.230 nan 0.000 0.432 228 I N -1.862 118.677 120.570 -0.051 0.000 2.315 228 I HA -0.230 3.935 4.170 -0.008 0.000 0.248 228 I C 2.261 178.391 176.117 0.022 0.000 1.117 228 I CA 0.750 62.038 61.300 -0.019 0.000 1.404 228 I CB -0.218 37.769 38.000 -0.022 0.000 1.071 228 I HN 0.065 nan 8.210 nan 0.000 0.419 229 V N 0.597 120.537 119.914 0.043 0.000 2.358 229 V HA -0.275 3.840 4.120 -0.008 0.000 0.246 229 V C 2.009 178.136 176.094 0.055 0.000 1.047 229 V CA 1.895 64.243 62.300 0.080 0.000 1.035 229 V CB -0.591 31.319 31.823 0.145 0.000 0.658 229 V HN 0.383 nan 8.190 nan 0.000 0.452 230 D N 0.457 120.883 120.400 0.043 0.000 2.117 230 D HA -0.119 4.516 4.640 -0.008 0.000 0.197 230 D C 2.227 178.537 176.300 0.018 0.000 0.987 230 D CA 1.620 55.636 54.000 0.028 0.000 0.829 230 D CB -0.350 40.464 40.800 0.023 0.000 0.961 230 D HN 0.429 nan 8.370 nan 0.000 0.460 231 A N 0.555 123.385 122.820 0.017 0.000 1.877 231 A HA -0.145 4.170 4.320 -0.008 0.000 0.216 231 A C 2.357 179.957 177.584 0.026 0.000 1.186 231 A CA 0.984 53.029 52.037 0.014 0.000 0.620 231 A CB -0.764 18.241 19.000 0.009 0.000 0.822 231 A HN 0.196 nan 8.150 nan 0.000 0.443 232 I N -0.719 119.874 120.570 0.039 0.000 2.286 232 I HA -0.222 3.943 4.170 -0.008 0.000 0.248 232 I C 2.486 178.623 176.117 0.032 0.000 1.115 232 I CA 1.676 63.012 61.300 0.060 0.000 1.392 232 I CB -0.061 37.979 38.000 0.065 0.000 1.065 232 I HN 0.201 nan 8.210 nan 0.000 0.418 233 K N 1.487 121.897 120.400 0.017 0.000 2.031 233 K HA -0.012 4.303 4.320 -0.008 0.000 0.205 233 K C 2.065 178.644 176.600 -0.035 0.000 1.049 233 K CA 1.730 58.014 56.287 -0.005 0.000 0.939 233 K CB -0.612 31.892 32.500 0.006 0.000 0.717 233 K HN 0.215 nan 8.250 nan 0.000 0.438 234 A N 0.630 123.436 122.820 -0.024 0.000 1.940 234 A HA -0.092 4.223 4.320 -0.008 0.000 0.219 234 A C 2.299 179.843 177.584 -0.067 0.000 1.176 234 A CA 2.231 54.247 52.037 -0.034 0.000 0.631 234 A CB -0.971 18.019 19.000 -0.017 0.000 0.814 234 A HN 0.402 nan 8.150 nan 0.000 0.446 235 A N -1.839 120.935 122.820 -0.076 0.000 2.168 235 A HA 0.376 4.691 4.320 -0.008 0.000 0.215 235 A C 1.852 179.159 177.584 -0.462 0.000 1.152 235 A CA 1.329 53.273 52.037 -0.155 0.000 0.716 235 A CB -0.990 18.016 19.000 0.009 0.000 0.794 235 A HN 2.013 nan 8.150 nan 0.000 0.465 236 G N -1.306 107.301 108.800 -0.320 0.000 2.182 236 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.248 236 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.248 236 G C 0.176 174.861 174.900 -0.359 0.000 1.042 236 G CA 0.428 45.345 45.100 -0.304 0.000 0.775 236 G HN 0.657 nan 8.290 nan 0.000 0.501 237 H N 0.544 119.615 119.070 0.002 0.000 2.581 237 H HA 0.135 4.687 4.556 -0.008 0.000 0.275 237 H C 0.518 175.848 175.328 0.004 0.000 1.126 237 H CA 0.069 56.116 56.048 -0.001 0.000 1.097 237 H CB 0.309 30.065 29.762 -0.009 0.000 1.626 237 H HN 0.675 nan 8.280 nan 0.000 0.565 238 D N 0.625 121.073 120.400 0.080 0.000 2.533 238 D HA 0.108 4.744 4.640 -0.008 0.000 0.236 238 D C 1.448 177.784 176.300 0.060 0.000 1.137 238 D CA 1.115 55.151 54.000 0.060 0.000 0.867 238 D CB 1.222 42.042 40.800 0.034 0.000 1.170 238 D HN 0.423 nan 8.370 nan 0.000 0.474 239 G N 2.526 111.359 108.800 0.056 0.000 2.241 239 G HA2 -0.325 3.631 3.960 -0.008 0.000 0.244 239 G HA3 -0.325 3.631 3.960 -0.008 0.000 0.244 239 G C 1.004 175.935 174.900 0.052 0.000 0.998 239 G CA 0.264 45.394 45.100 0.049 0.000 0.621 239 G HN 0.539 nan 8.290 nan 0.000 0.519 240 K N -0.361 120.074 120.400 0.059 0.000 2.354 240 K HA 0.427 4.742 4.320 -0.008 0.000 0.194 240 K C 0.226 176.834 176.600 0.014 0.000 1.038 240 K CA 0.514 56.827 56.287 0.043 0.000 1.052 240 K CB 1.087 33.615 32.500 0.047 0.000 0.861 240 K HN 0.280 nan 8.250 nan 0.000 0.535 241 V N 2.908 122.832 119.914 0.017 0.000 2.487 241 V HA 0.249 4.364 4.120 -0.008 0.000 0.298 241 V C -0.223 175.859 176.094 -0.019 0.000 1.028 241 V CA -0.880 61.406 62.300 -0.024 0.000 0.860 241 V CB 1.767 33.585 31.823 -0.009 0.000 0.991 241 V HN -0.021 nan 8.190 nan 0.000 0.427 242 K N 3.900 124.257 120.400 -0.071 0.000 2.288 242 K HA 0.730 5.045 4.320 -0.008 0.000 0.234 242 K C -0.714 175.832 176.600 -0.090 0.000 1.037 242 K CA -0.785 55.471 56.287 -0.052 0.000 0.914 242 K CB 2.111 34.584 32.500 -0.045 0.000 1.197 242 K HN 0.463 nan 8.250 nan 0.000 0.471 243 I N -0.232 120.319 120.570 -0.031 0.000 2.608 243 I HA 0.443 4.608 4.170 -0.008 0.000 0.295 243 I C 0.061 176.202 176.117 0.040 0.000 1.049 243 I CA -0.873 60.425 61.300 -0.003 0.000 1.063 243 I CB 2.419 40.455 38.000 0.060 0.000 1.248 243 I HN 0.579 nan 8.210 nan 0.000 0.424 244 G N 5.588 114.435 108.800 0.079 0.000 2.524 244 G HA2 0.801 4.757 3.960 -0.008 0.000 0.310 244 G HA3 0.801 4.757 3.960 -0.008 0.000 0.310 244 G C -1.369 173.536 174.900 0.009 0.000 1.279 244 G CA -0.490 44.708 45.100 0.163 0.000 0.974 244 G HN 0.396 nan 8.290 nan 0.000 0.484 245 L N 1.069 122.234 121.223 -0.097 0.000 2.381 245 L HA 0.473 4.809 4.340 -0.008 0.000 0.268 245 L C -1.370 175.353 176.870 -0.246 0.000 0.997 245 L CA -0.991 53.687 54.840 -0.271 0.000 0.818 245 L CB 2.702 44.527 42.059 -0.390 0.000 1.310 245 L HN 0.442 nan 8.230 nan 0.000 0.416 246 D N 0.869 121.114 120.400 -0.257 0.000 2.454 246 D HA 0.266 4.901 4.640 -0.008 0.000 0.247 246 D C 0.394 176.569 176.300 -0.207 0.000 1.129 246 D CA -0.434 53.455 54.000 -0.185 0.000 0.877 246 D CB 1.526 42.271 40.800 -0.092 0.000 1.082 246 D HN 0.481 nan 8.370 nan 0.000 0.537 247 C N 2.996 122.156 119.300 -0.233 0.000 2.450 247 C HA 0.287 4.742 4.460 -0.008 0.000 0.279 247 C C 1.640 176.620 174.990 -0.017 0.000 1.335 247 C CA 0.528 59.459 59.018 -0.146 0.000 1.749 247 C CB -1.255 26.343 27.740 -0.237 0.000 1.963 247 C HN 0.902 nan 8.230 nan 0.000 0.501 248 A N 1.337 124.100 122.820 -0.094 0.000 2.560 248 A HA -0.221 4.094 4.320 -0.008 0.000 0.299 248 A C 1.546 178.996 177.584 -0.223 0.000 1.484 248 A CA 0.905 52.888 52.037 -0.091 0.000 0.749 248 A CB -1.816 17.174 19.000 -0.017 0.000 1.072 248 A HN 1.022 nan 8.150 nan 0.000 0.426 249 S N -0.901 114.555 115.700 -0.407 0.000 2.469 249 S HA -0.101 4.364 4.470 -0.008 0.000 0.238 249 S C 1.704 175.757 174.600 -0.911 0.000 0.998 249 S CA 1.386 58.932 58.200 -1.089 0.000 0.957 249 S CB -0.374 62.377 63.200 -0.749 0.000 0.764 249 S HN 1.005 nan 8.310 nan 0.000 0.514 250 S N 1.743 117.191 115.700 -0.421 0.000 2.419 250 S HA -0.050 4.415 4.470 -0.008 0.000 0.233 250 S C 1.809 176.248 174.600 -0.268 0.000 1.016 250 S CA 0.926 58.983 58.200 -0.237 0.000 0.974 250 S CB -0.313 62.815 63.200 -0.120 0.000 0.786 250 S HN 0.513 nan 8.310 nan 0.000 0.492 251 E N 0.912 120.899 120.200 -0.356 0.000 2.204 251 E HA -0.090 4.255 4.350 -0.008 0.000 0.195 251 E C 0.756 177.011 176.600 -0.576 0.000 0.990 251 E CA 0.795 57.016 56.400 -0.298 0.000 0.821 251 E CB -0.102 29.511 29.700 -0.145 0.000 0.750 251 E HN 0.833 nan 8.360 nan 0.000 0.477 252 F N -2.043 117.500 119.950 -0.679 0.000 2.835 252 F HA 0.356 4.878 4.527 -0.008 0.000 0.342 252 F C -0.244 175.364 175.800 -0.321 0.000 1.202 252 F CA -1.267 56.230 58.000 -0.839 0.000 1.240 252 F CB -0.303 37.979 39.000 -1.197 0.000 1.005 252 F HN -0.299 nan 8.300 nan 0.000 0.507 253 F N 3.663 123.298 119.950 -0.526 0.000 2.371 253 F HA 0.638 5.160 4.527 -0.008 0.000 0.363 253 F C -0.499 175.085 175.800 -0.359 0.000 1.122 253 F CA -1.208 56.457 58.000 -0.559 0.000 1.129 253 F CB 0.637 39.321 39.000 -0.526 0.000 1.173 253 F HN 0.034 nan 8.300 nan 0.000 0.489 254 K N 5.037 125.013 120.400 -0.706 0.000 2.468 254 K HA 0.229 4.544 4.320 -0.008 0.000 0.252 254 K C -0.748 175.591 176.600 -0.434 0.000 0.932 254 K CA -0.885 55.101 56.287 -0.502 0.000 0.794 254 K CB 1.855 34.215 32.500 -0.234 0.000 1.241 254 K HN 0.480 nan 8.250 nan 0.000 0.428 255 D N 1.488 121.674 120.400 -0.357 0.000 2.733 255 D HA -0.217 4.418 4.640 -0.008 0.000 0.232 255 D C 0.762 176.930 176.300 -0.220 0.000 1.161 255 D CA 1.980 55.859 54.000 -0.201 0.000 0.653 255 D CB -0.909 39.886 40.800 -0.009 0.000 1.052 255 D HN 1.111 nan 8.370 nan 0.000 0.424 256 G N -1.301 107.201 108.800 -0.497 0.000 2.159 256 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.256 256 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.256 256 G C 0.308 175.203 174.900 -0.007 0.000 0.977 256 G CA 0.753 45.734 45.100 -0.199 0.000 0.652 256 G HN 0.416 nan 8.290 nan 0.000 0.531 257 K N -0.987 119.324 120.400 -0.150 0.000 2.395 257 K HA 0.675 4.991 4.320 -0.008 0.000 0.245 257 K C -1.206 175.339 176.600 -0.091 0.000 1.017 257 K CA -0.873 55.467 56.287 0.089 0.000 0.852 257 K CB 1.446 34.117 32.500 0.285 0.000 1.311 257 K HN 0.096 nan 8.250 nan 0.000 0.452 258 Y N 0.137 120.591 120.300 0.257 0.000 2.341 258 Y HA 0.192 4.737 4.550 -0.008 0.000 0.338 258 Y C -0.236 175.678 175.900 0.022 0.000 0.965 258 Y CA -0.747 57.496 58.100 0.238 0.000 1.108 258 Y CB 1.650 40.308 38.460 0.329 0.000 1.180 258 Y HN 0.445 nan 8.280 nan 0.000 0.458 259 D N 3.630 124.002 120.400 -0.047 0.000 2.454 259 D HA 0.254 4.889 4.640 -0.008 0.000 0.225 259 D C 0.465 176.631 176.300 -0.225 0.000 1.081 259 D CA -0.062 53.649 54.000 -0.482 0.000 0.864 259 D CB 0.852 41.020 40.800 -1.054 0.000 1.040 259 D HN 0.592 nan 8.370 nan 0.000 0.517 260 L N 1.926 123.023 121.223 -0.210 0.000 2.376 260 L HA 0.006 4.341 4.340 -0.008 0.000 0.219 260 L C 0.799 177.607 176.870 -0.103 0.000 1.133 260 L CA 0.812 55.484 54.840 -0.281 0.000 0.816 260 L CB 0.021 41.973 42.059 -0.178 0.000 0.933 260 L HN 0.357 nan 8.230 nan 0.000 0.449 261 D N -0.313 120.071 120.400 -0.026 0.000 3.008 261 D HA 0.028 4.663 4.640 -0.008 0.000 0.312 261 D C 1.008 177.319 176.300 0.020 0.000 1.361 261 D CA -0.524 53.477 54.000 0.002 0.000 0.858 261 D CB -0.057 40.772 40.800 0.050 0.000 1.098 261 D HN 0.236 nan 8.370 nan 0.000 0.482 262 F N -0.742 119.122 119.950 -0.142 0.000 2.804 262 F HA 0.343 4.865 4.527 -0.008 0.000 0.303 262 F C 1.223 177.004 175.800 -0.032 0.000 1.154 262 F CA 0.000 57.932 58.000 -0.113 0.000 1.401 262 F CB 0.217 39.153 39.000 -0.107 0.000 1.106 262 F HN -0.124 nan 8.300 nan 0.000 0.568 263 K N 0.299 120.369 120.400 -0.551 0.000 2.353 263 K HA 0.039 4.354 4.320 -0.008 0.000 0.195 263 K C 0.124 176.612 176.600 -0.187 0.000 1.031 263 K CA -0.187 55.811 56.287 -0.481 0.000 1.079 263 K CB -0.009 32.191 32.500 -0.500 0.000 0.857 263 K HN 0.115 nan 8.250 nan 0.000 0.535 264 N N 1.577 120.220 118.700 -0.095 0.000 2.426 264 N HA 0.091 4.827 4.740 -0.008 0.000 0.257 264 N C -2.097 173.439 175.510 0.044 0.000 1.002 264 N CA -2.225 50.818 53.050 -0.013 0.000 0.942 264 N CB 1.465 39.964 38.487 0.018 0.000 1.112 264 N HN -0.187 nan 8.380 nan 0.000 0.499 265 P HA -0.070 nan 4.420 nan 0.000 0.219 265 P C -0.120 177.237 177.300 0.094 0.000 1.146 265 P CA 1.178 64.317 63.100 0.065 0.000 0.808 265 P CB 0.327 32.050 31.700 0.039 0.000 0.779 266 N N -0.490 118.259 118.700 0.081 0.000 2.380 266 N HA 0.040 4.775 4.740 -0.008 0.000 0.255 266 N C -0.076 175.503 175.510 0.116 0.000 1.158 266 N CA 0.051 53.149 53.050 0.081 0.000 0.878 266 N CB 0.077 38.591 38.487 0.046 0.000 1.138 266 N HN 0.105 nan 8.380 nan 0.000 0.509 267 S N 0.793 116.612 115.700 0.197 0.000 2.563 267 S HA -0.096 4.369 4.470 -0.008 0.000 0.294 267 S C 0.301 175.074 174.600 0.288 0.000 1.279 267 S CA -0.347 58.032 58.200 0.298 0.000 1.069 267 S CB 0.720 64.196 63.200 0.459 0.000 0.828 267 S HN 0.128 nan 8.310 nan 0.000 0.497 268 D N 3.068 123.584 120.400 0.194 0.000 2.380 268 D HA 0.037 4.672 4.640 -0.008 0.000 0.270 268 D C 1.064 177.277 176.300 -0.145 0.000 1.363 268 D CA 0.277 54.300 54.000 0.039 0.000 1.057 268 D CB 0.152 40.985 40.800 0.054 0.000 1.096 268 D HN 0.708 nan 8.370 nan 0.000 0.524 269 K N 1.126 121.196 120.400 -0.549 0.000 2.160 269 K HA -0.192 4.124 4.320 -0.008 0.000 0.206 269 K C 1.920 178.026 176.600 -0.824 0.000 1.047 269 K CA 1.354 56.735 56.287 -1.509 0.000 0.930 269 K CB 0.087 31.892 32.500 -1.158 0.000 0.720 269 K HN 0.409 nan 8.250 nan 0.000 0.450 270 S N 0.273 115.757 115.700 -0.361 0.000 2.447 270 S HA -0.103 4.362 4.470 -0.008 0.000 0.233 270 S C 1.469 176.051 174.600 -0.031 0.000 1.006 270 S CA 0.992 59.098 58.200 -0.157 0.000 0.957 270 S CB 0.074 63.218 63.200 -0.093 0.000 0.773 270 S HN 0.113 nan 8.310 nan 0.000 0.507 271 K N 0.494 120.913 120.400 0.032 0.000 2.570 271 K HA 0.248 4.563 4.320 -0.008 0.000 0.210 271 K C -1.150 175.691 176.600 0.402 0.000 1.048 271 K CA -0.502 55.891 56.287 0.177 0.000 1.167 271 K CB 0.148 32.746 32.500 0.162 0.000 0.892 271 K HN 0.352 nan 8.250 nan 0.000 0.480 272 W N 1.091 122.429 121.300 0.064 0.000 2.365 272 W HA 0.331 4.986 4.660 -0.007 0.000 0.316 272 W C -0.080 176.507 176.519 0.114 0.000 1.164 272 W CA -1.200 56.203 57.345 0.096 0.000 1.204 272 W CB 0.254 29.764 29.460 0.084 0.000 1.213 272 W HN -0.091 nan 8.180 nan 0.000 0.539 273 L N 2.861 124.296 121.223 0.354 0.000 2.357 273 L HA 0.434 4.769 4.340 -0.008 0.000 0.273 273 L C 1.174 178.253 176.870 0.349 0.000 1.080 273 L CA -0.739 54.268 54.840 0.279 0.000 0.803 273 L CB 0.823 42.999 42.059 0.196 0.000 1.174 273 L HN 0.437 nan 8.230 nan 0.000 0.443 274 T N -1.223 113.488 114.554 0.262 0.000 2.849 274 T HA 0.254 4.599 4.350 -0.008 0.000 0.284 274 T C 1.309 176.184 174.700 0.292 0.000 1.004 274 T CA -0.140 62.120 62.100 0.267 0.000 1.021 274 T CB 1.552 70.516 68.868 0.161 0.000 1.013 274 T HN 0.692 nan 8.240 nan 0.000 0.527 275 G N 1.582 110.560 108.800 0.297 0.000 2.514 275 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.217 275 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.217 275 G C -0.717 174.277 174.900 0.157 0.000 1.198 275 G CA 0.857 46.083 45.100 0.210 0.000 0.780 275 G HN 0.700 nan 8.290 nan 0.000 0.565 276 P HA -0.097 nan 4.420 nan 0.000 0.218 276 P C 1.754 179.159 177.300 0.175 0.000 1.148 276 P CA 1.286 64.478 63.100 0.154 0.000 0.822 276 P CB -0.078 31.633 31.700 0.019 0.000 0.784 277 Q N -1.057 118.821 119.800 0.130 0.000 2.046 277 Q HA -0.119 4.217 4.340 -0.008 0.000 0.200 277 Q C 2.132 178.141 176.000 0.016 0.000 0.975 277 Q CA 0.878 56.736 55.803 0.092 0.000 0.836 277 Q CB -0.799 28.000 28.738 0.102 0.000 0.896 277 Q HN 0.136 nan 8.270 nan 0.000 0.428 278 L N 0.989 122.190 121.223 -0.037 0.000 2.042 278 L HA -0.139 4.196 4.340 -0.008 0.000 0.210 278 L C 2.199 178.756 176.870 -0.523 0.000 1.076 278 L CA 2.120 56.742 54.840 -0.364 0.000 0.749 278 L CB -1.042 40.712 42.059 -0.507 0.000 0.893 278 L HN 0.152 nan 8.230 nan 0.000 0.432 279 A N -0.900 121.874 122.820 -0.077 0.000 1.948 279 A HA -0.260 4.056 4.320 -0.008 0.000 0.220 279 A C 2.014 179.761 177.584 0.271 0.000 1.177 279 A CA 2.005 54.148 52.037 0.175 0.000 0.636 279 A CB -0.830 18.535 19.000 0.607 0.000 0.815 279 A HN 0.551 nan 8.150 nan 0.000 0.449 280 D N -0.606 119.911 120.400 0.196 0.000 2.144 280 D HA -0.128 4.507 4.640 -0.008 0.000 0.199 280 D C 1.861 178.236 176.300 0.124 0.000 0.984 280 D CA 1.381 55.500 54.000 0.198 0.000 0.834 280 D CB -0.326 40.546 40.800 0.121 0.000 0.955 280 D HN 0.410 nan 8.370 nan 0.000 0.465 281 L N 0.101 121.298 121.223 -0.043 0.000 2.005 281 L HA -0.197 4.139 4.340 -0.008 0.000 0.207 281 L C 2.177 179.055 176.870 0.014 0.000 1.072 281 L CA 1.497 56.290 54.840 -0.079 0.000 0.744 281 L CB -0.712 41.197 42.059 -0.250 0.000 0.895 281 L HN -0.053 nan 8.230 nan 0.000 0.433 282 Y N -0.235 120.030 120.300 -0.058 0.000 2.114 282 Y HA -0.285 4.261 4.550 -0.008 0.000 0.282 282 Y C 2.945 178.863 175.900 0.029 0.000 1.165 282 Y CA 1.654 59.690 58.100 -0.107 0.000 1.148 282 Y CB -1.329 36.920 38.460 -0.352 0.000 0.972 282 Y HN 0.354 nan 8.280 nan 0.000 0.504 283 H N -1.416 117.850 119.070 0.326 0.000 2.387 283 H HA -0.140 4.411 4.556 -0.008 0.000 0.299 283 H C 2.504 177.925 175.328 0.155 0.000 1.099 283 H CA 1.594 57.785 56.048 0.237 0.000 1.315 283 H CB -0.327 29.555 29.762 0.199 0.000 1.380 283 H HN 0.252 nan 8.280 nan 0.000 0.513 284 S N -0.059 115.794 115.700 0.254 0.000 2.368 284 S HA -0.035 4.430 4.470 -0.008 0.000 0.224 284 S C 2.394 177.103 174.600 0.182 0.000 1.029 284 S CA 0.372 58.674 58.200 0.171 0.000 0.988 284 S CB -0.134 63.145 63.200 0.132 0.000 0.838 284 S HN 0.232 nan 8.310 nan 0.000 0.462 285 L N 0.595 121.954 121.223 0.227 0.000 2.017 285 L HA -0.125 4.211 4.340 -0.008 0.000 0.208 285 L C 2.570 179.626 176.870 0.309 0.000 1.073 285 L CA 1.400 56.431 54.840 0.319 0.000 0.745 285 L CB -0.516 41.703 42.059 0.266 0.000 0.894 285 L HN 0.393 nan 8.230 nan 0.000 0.432 286 M N -0.625 119.105 119.600 0.217 0.000 2.213 286 M HA -0.222 4.253 4.480 -0.008 0.000 0.263 286 M C 2.204 178.582 176.300 0.131 0.000 1.062 286 M CA 1.573 56.973 55.300 0.166 0.000 1.105 286 M CB -0.195 32.486 32.600 0.135 0.000 1.385 286 M HN 0.023 nan 8.290 nan 0.000 0.417 287 K N 0.140 120.612 120.400 0.119 0.000 2.155 287 K HA -0.012 4.303 4.320 -0.008 0.000 0.203 287 K C 1.808 178.397 176.600 -0.018 0.000 1.052 287 K CA 1.098 57.419 56.287 0.057 0.000 0.948 287 K CB 0.189 32.722 32.500 0.056 0.000 0.728 287 K HN 0.197 nan 8.250 nan 0.000 0.448 288 R N -1.478 118.977 120.500 -0.074 0.000 2.254 288 R HA 0.106 4.441 4.340 -0.008 0.000 0.195 288 R C -0.232 175.705 176.300 -0.605 0.000 0.957 288 R CA 0.346 56.225 56.100 -0.368 0.000 1.024 288 R CB 0.418 30.385 30.300 -0.554 0.000 0.952 288 R HN 0.057 nan 8.270 nan 0.000 0.484 289 Y N -0.336 119.998 120.300 0.057 0.000 2.536 289 Y HA 0.309 4.854 4.550 -0.008 0.000 0.347 289 Y C -2.012 173.919 175.900 0.051 0.000 1.000 289 Y CA -3.254 54.880 58.100 0.055 0.000 1.051 289 Y CB 1.221 39.723 38.460 0.070 0.000 1.259 289 Y HN -0.174 nan 8.280 nan 0.000 0.468 290 P HA 0.121 nan 4.420 nan 0.000 0.262 290 P C -0.496 176.875 177.300 0.119 0.000 1.647 290 P CA 0.533 63.708 63.100 0.126 0.000 0.865 290 P CB -0.672 31.089 31.700 0.102 0.000 1.834 291 I N 0.657 121.308 120.570 0.134 0.000 2.396 291 I HA 0.016 4.181 4.170 -0.008 0.000 0.289 291 I C 1.571 177.748 176.117 0.100 0.000 1.056 291 I CA -0.219 61.144 61.300 0.105 0.000 1.365 291 I CB 1.430 39.487 38.000 0.095 0.000 1.407 291 I HN -0.081 nan 8.210 nan 0.000 0.509 292 V N 1.460 121.450 119.914 0.127 0.000 3.477 292 V HA 0.365 4.480 4.120 -0.008 0.000 0.297 292 V C 0.338 176.574 176.094 0.238 0.000 1.433 292 V CA -0.052 62.366 62.300 0.197 0.000 1.052 292 V CB 0.246 32.255 31.823 0.309 0.000 0.895 292 V HN 0.652 nan 8.190 nan 0.000 0.438 293 S N 0.104 115.901 115.700 0.162 0.000 2.543 293 S HA 0.724 5.189 4.470 -0.008 0.000 0.273 293 S C -1.527 173.071 174.600 -0.005 0.000 1.152 293 S CA -0.492 57.775 58.200 0.112 0.000 0.910 293 S CB 2.055 65.352 63.200 0.160 0.000 1.105 293 S HN 0.590 nan 8.310 nan 0.000 0.465 294 I N 3.465 123.992 120.570 -0.071 0.000 2.534 294 I HA 0.568 4.733 4.170 -0.008 0.000 0.288 294 I C -0.933 175.070 176.117 -0.190 0.000 1.077 294 I CA -0.345 60.834 61.300 -0.202 0.000 1.051 294 I CB 1.555 39.359 38.000 -0.327 0.000 1.234 294 I HN 0.809 nan 8.210 nan 0.000 0.425 295 E N 6.329 126.403 120.200 -0.211 0.000 2.195 295 E HA 0.223 4.568 4.350 -0.008 0.000 0.271 295 E C -0.853 175.642 176.600 -0.176 0.000 0.923 295 E CA -0.419 55.907 56.400 -0.124 0.000 0.790 295 E CB 1.148 30.798 29.700 -0.084 0.000 1.155 295 E HN 0.652 nan 8.360 nan 0.000 0.402 296 D N 4.232 124.623 120.400 -0.016 0.000 2.740 296 D HA -0.142 4.493 4.640 -0.008 0.000 0.231 296 D C -1.804 174.213 176.300 -0.472 0.000 1.194 296 D CA 0.448 54.432 54.000 -0.026 0.000 0.673 296 D CB -0.339 40.482 40.800 0.036 0.000 0.995 296 D HN 0.447 nan 8.370 nan 0.000 0.411 297 P HA -0.061 nan 4.420 nan 0.000 0.229 297 P C 0.258 176.672 177.300 -1.478 0.000 1.160 297 P CA 0.855 63.224 63.100 -1.218 0.000 0.777 297 P CB 0.302 31.079 31.700 -1.537 0.000 0.814 298 F N -0.719 118.620 119.950 -1.020 0.000 2.650 298 F HA 0.621 5.143 4.527 -0.008 0.000 0.320 298 F C 0.694 176.396 175.800 -0.162 0.000 1.091 298 F CA -1.495 56.063 58.000 -0.736 0.000 0.962 298 F CB 0.428 38.883 39.000 -0.909 0.000 1.363 298 F HN -0.244 nan 8.300 nan 0.000 0.482 299 A N 0.215 123.077 122.820 0.070 0.000 2.327 299 A HA 0.260 4.575 4.320 -0.008 0.000 0.255 299 A C 1.152 178.746 177.584 0.017 0.000 1.099 299 A CA 0.045 51.989 52.037 -0.155 0.000 0.801 299 A CB -0.014 18.457 19.000 -0.882 0.000 1.062 299 A HN 0.928 nan 8.150 nan 0.000 0.496 300 E N -0.791 119.352 120.200 -0.096 0.000 2.482 300 E HA -0.062 4.283 4.350 -0.008 0.000 0.196 300 E C -0.622 175.769 176.600 -0.349 0.000 1.047 300 E CA 1.056 57.358 56.400 -0.163 0.000 0.869 300 E CB 0.083 29.751 29.700 -0.053 0.000 0.836 300 E HN 0.588 nan 8.360 nan 0.000 0.520 301 D N 0.760 120.977 120.400 -0.304 0.000 2.594 301 D HA 0.022 4.657 4.640 -0.008 0.000 0.256 301 D C -0.587 175.524 176.300 -0.316 0.000 1.393 301 D CA -0.080 53.693 54.000 -0.379 0.000 0.797 301 D CB 0.437 41.267 40.800 0.049 0.000 1.110 301 D HN 0.007 nan 8.370 nan 0.000 0.495 302 D N -0.029 120.208 120.400 -0.272 0.000 2.845 302 D HA 0.050 4.685 4.640 -0.008 0.000 0.235 302 D C 1.015 177.379 176.300 0.107 0.000 1.158 302 D CA -0.391 53.583 54.000 -0.043 0.000 0.990 302 D CB -0.323 40.414 40.800 -0.106 0.000 1.094 302 D HN 0.130 nan 8.370 nan 0.000 0.486 303 W N 0.693 122.062 121.300 0.115 0.000 2.338 303 W HA -0.117 4.538 4.660 -0.008 0.000 0.304 303 W C 2.155 178.760 176.519 0.144 0.000 1.212 303 W CA 0.514 57.908 57.345 0.083 0.000 1.264 303 W CB -0.053 29.410 29.460 0.006 0.000 1.142 303 W HN 0.285 nan 8.180 nan 0.000 0.512 304 E N -0.046 120.347 120.200 0.322 0.000 2.118 304 E HA -0.224 4.121 4.350 -0.008 0.000 0.195 304 E C 2.297 178.976 176.600 0.132 0.000 0.992 304 E CA 1.309 57.835 56.400 0.209 0.000 0.804 304 E CB -0.398 29.392 29.700 0.150 0.000 0.741 304 E HN 0.293 nan 8.360 nan 0.000 0.458 305 A N 0.578 123.414 122.820 0.027 0.000 1.898 305 A HA -0.158 4.157 4.320 -0.008 0.000 0.216 305 A C 1.690 178.935 177.584 -0.565 0.000 1.181 305 A CA 0.986 52.800 52.037 -0.373 0.000 0.620 305 A CB -0.902 17.779 19.000 -0.531 0.000 0.819 305 A HN 0.277 nan 8.150 nan 0.000 0.442 306 W N 0.690 121.809 121.300 -0.302 0.000 2.332 306 W HA -0.165 4.490 4.660 -0.008 0.000 0.321 306 W C 2.902 179.515 176.519 0.156 0.000 1.219 306 W CA 1.924 59.277 57.345 0.013 0.000 1.277 306 W CB -0.995 28.517 29.460 0.087 0.000 1.161 306 W HN 0.255 nan 8.180 nan 0.000 0.476 307 S N -1.109 114.835 115.700 0.407 0.000 2.365 307 S HA -0.347 4.118 4.470 -0.008 0.000 0.225 307 S C 1.507 176.295 174.600 0.313 0.000 1.039 307 S CA 1.967 60.368 58.200 0.335 0.000 1.033 307 S CB -0.873 62.488 63.200 0.267 0.000 0.887 307 S HN 0.430 nan 8.310 nan 0.000 0.447 308 H N 0.567 119.733 119.070 0.160 0.000 2.293 308 H HA -0.097 4.455 4.556 -0.008 0.000 0.300 308 H C 1.868 177.317 175.328 0.201 0.000 1.082 308 H CA 1.935 58.063 56.048 0.133 0.000 1.308 308 H CB -0.593 29.205 29.762 0.061 0.000 1.375 308 H HN 0.337 nan 8.280 nan 0.000 0.495 309 F N 0.083 120.054 119.950 0.035 0.000 2.091 309 F HA -0.222 4.300 4.527 -0.008 0.000 0.299 309 F C 2.140 178.018 175.800 0.129 0.000 1.103 309 F CA 1.572 59.632 58.000 0.100 0.000 1.228 309 F CB -1.036 38.118 39.000 0.258 0.000 0.984 309 F HN 0.274 nan 8.300 nan 0.000 0.477 310 F N 1.253 121.213 119.950 0.017 0.000 2.250 310 F HA -0.180 4.342 4.527 -0.008 0.000 0.301 310 F C 2.248 177.971 175.800 -0.128 0.000 1.077 310 F CA 1.599 59.552 58.000 -0.078 0.000 1.348 310 F CB -0.515 38.541 39.000 0.093 0.000 1.040 310 F HN -0.087 nan 8.300 nan 0.000 0.509 311 K N -0.849 119.534 120.400 -0.028 0.000 2.103 311 K HA -0.170 4.145 4.320 -0.008 0.000 0.207 311 K C 1.659 178.129 176.600 -0.216 0.000 1.048 311 K CA 2.007 58.236 56.287 -0.097 0.000 0.930 311 K CB -0.366 32.084 32.500 -0.083 0.000 0.716 311 K HN 0.415 nan 8.250 nan 0.000 0.444 312 T N -2.868 111.527 114.554 -0.265 0.000 3.003 312 T HA 0.354 4.700 4.350 -0.008 0.000 0.261 312 T C 0.355 174.936 174.700 -0.198 0.000 1.003 312 T CA -0.403 61.569 62.100 -0.214 0.000 0.917 312 T CB 0.598 69.351 68.868 -0.192 0.000 1.084 312 T HN 0.068 nan 8.240 nan 0.000 0.522 313 A N 0.688 123.227 122.820 -0.468 0.000 2.354 313 A HA 0.716 5.031 4.320 -0.008 0.000 0.269 313 A C 1.229 178.561 177.584 -0.421 0.000 1.109 313 A CA -0.174 51.529 52.037 -0.557 0.000 0.800 313 A CB 0.424 18.789 19.000 -1.058 0.000 1.045 313 A HN 0.457 nan 8.150 nan 0.000 0.489 314 G N 0.913 109.553 108.800 -0.266 0.000 3.441 314 G HA2 0.435 4.390 3.960 -0.008 0.000 0.263 314 G HA3 0.435 4.390 3.960 -0.008 0.000 0.263 314 G C 0.282 175.067 174.900 -0.191 0.000 1.014 314 G CA 0.477 45.451 45.100 -0.210 0.000 0.833 314 G HN 0.914 nan 8.290 nan 0.000 0.514 315 I N -3.600 116.852 120.570 -0.196 0.000 3.170 315 I HA 0.597 4.763 4.170 -0.008 0.000 0.312 315 I C -0.195 175.814 176.117 -0.179 0.000 1.085 315 I CA -1.455 59.756 61.300 -0.148 0.000 0.999 315 I CB 1.641 39.614 38.000 -0.046 0.000 1.233 315 I HN -0.111 nan 8.210 nan 0.000 0.467 316 Q N 2.043 121.753 119.800 -0.150 0.000 2.286 316 Q HA 0.285 4.620 4.340 -0.008 0.000 0.290 316 Q C -1.320 174.672 176.000 -0.012 0.000 1.049 316 Q CA 0.380 56.111 55.803 -0.121 0.000 0.923 316 Q CB 0.551 29.320 28.738 0.053 0.000 1.183 316 Q HN 0.613 nan 8.270 nan 0.000 0.383 317 I N 5.187 125.775 120.570 0.031 0.000 2.420 317 I HA 0.236 4.401 4.170 -0.008 0.000 0.282 317 I C -0.860 175.298 176.117 0.069 0.000 1.019 317 I CA -0.884 60.479 61.300 0.105 0.000 1.130 317 I CB 1.697 39.869 38.000 0.287 0.000 1.262 317 I HN 0.390 nan 8.210 nan 0.000 0.454 318 V N 5.401 125.349 119.914 0.056 0.000 2.465 318 V HA 0.544 4.659 4.120 -0.008 0.000 0.279 318 V C 0.616 176.820 176.094 0.182 0.000 1.045 318 V CA -0.583 61.741 62.300 0.041 0.000 0.938 318 V CB 1.458 33.274 31.823 -0.013 0.000 0.986 318 V HN 0.782 nan 8.190 nan 0.000 0.467 319 A N 2.826 125.701 122.820 0.091 0.000 2.274 319 A HA 0.592 4.908 4.320 -0.008 0.000 0.309 319 A C 0.204 177.816 177.584 0.048 0.000 1.226 319 A CA -0.227 51.838 52.037 0.047 0.000 0.853 319 A CB 0.806 19.764 19.000 -0.070 0.000 1.146 319 A HN 0.907 nan 8.150 nan 0.000 0.518 320 D N 0.833 121.261 120.400 0.047 0.000 3.074 320 D HA 0.005 4.641 4.640 -0.008 0.000 0.227 320 D C 0.673 176.970 176.300 -0.005 0.000 1.553 320 D CA 0.458 54.473 54.000 0.025 0.000 1.347 320 D CB 0.115 40.935 40.800 0.033 0.000 1.021 320 D HN 0.362 nan 8.370 nan 0.000 0.260 321 D N 0.353 120.752 120.400 -0.001 0.000 2.218 321 D HA -0.100 4.535 4.640 -0.008 0.000 0.204 321 D C 2.073 178.333 176.300 -0.068 0.000 0.976 321 D CA 0.342 54.332 54.000 -0.016 0.000 0.853 321 D CB -0.132 40.660 40.800 -0.013 0.000 0.939 321 D HN 0.177 nan 8.370 nan 0.000 0.481 322 L N 0.621 121.731 121.223 -0.188 0.000 2.042 322 L HA -0.160 4.175 4.340 -0.008 0.000 0.210 322 L C 2.025 178.726 176.870 -0.282 0.000 1.076 322 L CA 2.081 56.640 54.840 -0.469 0.000 0.749 322 L CB -0.543 40.899 42.059 -1.028 0.000 0.893 322 L HN 0.115 nan 8.230 nan 0.000 0.432 323 T N -4.460 110.012 114.554 -0.136 0.000 2.969 323 T HA 0.143 4.488 4.350 -0.008 0.000 0.250 323 T C 0.867 175.559 174.700 -0.013 0.000 1.021 323 T CA 0.373 62.452 62.100 -0.036 0.000 1.003 323 T CB -0.542 68.340 68.868 0.023 0.000 1.040 323 T HN 0.584 nan 8.240 nan 0.000 0.492 324 V N 1.094 121.004 119.914 -0.006 0.000 5.482 324 V HA -0.241 3.874 4.120 -0.008 0.000 0.262 324 V C 0.333 176.428 176.094 0.003 0.000 0.664 324 V CA 0.768 63.073 62.300 0.010 0.000 0.609 324 V CB -3.478 28.366 31.823 0.034 0.000 0.306 324 V HN 0.770 nan 8.190 nan 0.000 0.731 325 T N -0.859 113.695 114.554 -0.000 0.000 3.852 325 T HA -0.257 4.089 4.350 -0.008 0.000 0.361 325 T C 0.202 174.886 174.700 -0.026 0.000 0.759 325 T CA 1.552 63.645 62.100 -0.011 0.000 1.899 325 T CB -1.528 67.338 68.868 -0.002 0.000 1.822 325 T HN 1.372 nan 8.240 nan 0.000 0.778 326 N N 0.552 119.231 118.700 -0.034 0.000 2.483 326 N HA 0.333 5.068 4.740 -0.008 0.000 0.267 326 N C -1.968 173.497 175.510 -0.074 0.000 0.998 326 N CA -2.354 50.668 53.050 -0.045 0.000 0.918 326 N CB 2.149 40.616 38.487 -0.033 0.000 1.215 326 N HN -0.096 nan 8.380 nan 0.000 0.500 327 P HA -0.118 nan 4.420 nan 0.000 0.218 327 P C 0.719 177.944 177.300 -0.125 0.000 1.146 327 P CA 1.434 64.463 63.100 -0.118 0.000 0.813 327 P CB 0.511 32.151 31.700 -0.099 0.000 0.778 328 K N -0.740 119.601 120.400 -0.100 0.000 2.097 328 K HA -0.050 4.266 4.320 -0.008 0.000 0.205 328 K C 2.239 178.769 176.600 -0.116 0.000 1.050 328 K CA 1.102 57.326 56.287 -0.105 0.000 0.938 328 K CB -0.160 32.289 32.500 -0.085 0.000 0.718 328 K HN 0.073 nan 8.250 nan 0.000 0.442 329 R N 0.339 120.786 120.500 -0.088 0.000 2.127 329 R HA 0.105 4.441 4.340 -0.008 0.000 0.217 329 R C 2.196 178.473 176.300 -0.039 0.000 1.074 329 R CA 0.577 56.654 56.100 -0.038 0.000 0.991 329 R CB -0.051 30.256 30.300 0.010 0.000 0.895 329 R HN 0.130 nan 8.270 nan 0.000 0.450 330 I N 0.645 121.145 120.570 -0.117 0.000 2.286 330 I HA -0.249 3.916 4.170 -0.008 0.000 0.248 330 I C 2.505 178.423 176.117 -0.331 0.000 1.115 330 I CA 1.175 62.326 61.300 -0.248 0.000 1.392 330 I CB -0.282 37.519 38.000 -0.332 0.000 1.065 330 I HN 0.163 nan 8.210 nan 0.000 0.418 331 A N 0.291 122.955 122.820 -0.259 0.000 1.902 331 A HA -0.200 4.115 4.320 -0.008 0.000 0.217 331 A C 2.391 179.833 177.584 -0.236 0.000 1.181 331 A CA 2.423 54.312 52.037 -0.247 0.000 0.623 331 A CB -1.044 17.841 19.000 -0.192 0.000 0.818 331 A HN 0.376 nan 8.150 nan 0.000 0.443 332 T N 0.319 114.721 114.554 -0.253 0.000 2.674 332 T HA -0.016 4.329 4.350 -0.008 0.000 0.265 332 T C 2.282 176.786 174.700 -0.326 0.000 1.039 332 T CA 1.670 63.542 62.100 -0.379 0.000 1.150 332 T CB -0.553 67.954 68.868 -0.601 0.000 0.864 332 T HN 0.607 nan 8.240 nan 0.000 0.427 333 A N 1.110 123.861 122.820 -0.114 0.000 1.917 333 A HA -0.097 4.218 4.320 -0.008 0.000 0.219 333 A C 2.294 179.971 177.584 0.155 0.000 1.182 333 A CA 1.485 53.647 52.037 0.207 0.000 0.633 333 A CB -0.894 18.346 19.000 0.400 0.000 0.819 333 A HN 0.540 nan 8.150 nan 0.000 0.448 334 I N -0.962 119.583 120.570 -0.042 0.000 2.179 334 I HA -0.251 3.914 4.170 -0.008 0.000 0.242 334 I C 2.566 178.672 176.117 -0.019 0.000 1.088 334 I CA 1.677 62.956 61.300 -0.035 0.000 1.357 334 I CB -0.416 37.417 38.000 -0.279 0.000 1.051 334 I HN 0.469 nan 8.210 nan 0.000 0.409 335 E N 1.266 121.409 120.200 -0.096 0.000 2.114 335 E HA -0.270 4.075 4.350 -0.008 0.000 0.199 335 E C 1.765 178.331 176.600 -0.057 0.000 1.008 335 E CA 1.462 57.806 56.400 -0.093 0.000 0.810 335 E CB 0.096 29.701 29.700 -0.158 0.000 0.739 335 E HN 0.419 nan 8.360 nan 0.000 0.456 336 K N 0.060 120.426 120.400 -0.058 0.000 2.404 336 K HA 0.024 4.340 4.320 -0.008 0.000 0.194 336 K C -0.268 176.368 176.600 0.059 0.000 1.023 336 K CA 0.065 56.347 56.287 -0.008 0.000 1.094 336 K CB 0.366 32.852 32.500 -0.023 0.000 0.841 336 K HN -0.015 nan 8.250 nan 0.000 0.523 337 K N -0.150 120.270 120.400 0.035 0.000 3.451 337 K HA -0.243 4.072 4.320 -0.008 0.000 0.273 337 K C 0.445 176.916 176.600 -0.215 0.000 0.944 337 K CA 0.360 56.609 56.287 -0.063 0.000 0.734 337 K CB -1.521 31.037 32.500 0.096 0.000 1.437 337 K HN 0.328 nan 8.250 nan 0.000 0.454 338 A N -0.275 122.469 122.820 -0.127 0.000 1.997 338 A HA 0.602 4.917 4.320 -0.008 0.000 0.212 338 A C 0.869 178.404 177.584 -0.081 0.000 1.178 338 A CA 1.192 53.269 52.037 0.067 0.000 0.698 338 A CB 0.433 19.578 19.000 0.240 0.000 0.842 338 A HN 0.685 nan 8.150 nan 0.000 0.458 339 A N -0.514 122.010 122.820 -0.494 0.000 2.568 339 A HA 0.588 4.903 4.320 -0.008 0.000 0.291 339 A C -1.297 175.609 177.584 -1.130 0.000 1.159 339 A CA 0.255 51.955 52.037 -0.562 0.000 0.679 339 A CB 0.630 19.442 19.000 -0.315 0.000 1.285 339 A HN 0.275 nan 8.150 nan 0.000 0.428 340 D N -1.472 118.406 120.400 -0.869 0.000 2.651 340 D HA 0.526 5.161 4.640 -0.008 0.000 0.280 340 D C -0.292 175.598 176.300 -0.683 0.000 1.496 340 D CA 0.732 54.135 54.000 -0.995 0.000 0.792 340 D CB 0.341 41.160 40.800 0.032 0.000 1.144 340 D HN 1.171 nan 8.370 nan 0.000 0.470 341 A N 0.173 122.542 122.820 -0.752 0.000 2.547 341 A HA 0.616 4.931 4.320 -0.008 0.000 0.297 341 A C -1.940 175.616 177.584 -0.047 0.000 1.056 341 A CA -0.934 50.991 52.037 -0.186 0.000 0.688 341 A CB 1.521 20.523 19.000 0.004 0.000 1.282 341 A HN 0.190 nan 8.150 nan 0.000 0.400 342 L N 1.965 123.312 121.223 0.206 0.000 2.282 342 L HA 0.706 5.041 4.340 -0.008 0.000 0.288 342 L C -0.898 176.016 176.870 0.072 0.000 1.033 342 L CA -0.586 54.382 54.840 0.212 0.000 0.807 342 L CB 1.215 43.405 42.059 0.219 0.000 1.209 342 L HN 0.672 nan 8.230 nan 0.000 0.423 343 L N 5.872 127.127 121.223 0.053 0.000 2.325 343 L HA 0.321 4.656 4.340 -0.008 0.000 0.284 343 L C -0.512 176.375 176.870 0.029 0.000 1.089 343 L CA 0.402 55.257 54.840 0.024 0.000 0.836 343 L CB 0.508 42.579 42.059 0.019 0.000 1.184 343 L HN 0.685 nan 8.230 nan 0.000 0.444 344 L N 6.241 127.479 121.223 0.024 0.000 2.282 344 L HA 0.328 4.663 4.340 -0.008 0.000 0.287 344 L C -0.406 176.491 176.870 0.045 0.000 1.075 344 L CA -0.248 54.607 54.840 0.026 0.000 0.839 344 L CB -0.130 41.940 42.059 0.018 0.000 1.219 344 L HN 0.587 nan 8.230 nan 0.000 0.434 345 K N 3.918 124.341 120.400 0.038 0.000 2.334 345 K HA 0.159 4.474 4.320 -0.008 0.000 0.265 345 K C 1.115 177.733 176.600 0.030 0.000 1.039 345 K CA -0.417 55.895 56.287 0.042 0.000 0.920 345 K CB 1.676 34.194 32.500 0.030 0.000 1.160 345 K HN 0.534 nan 8.250 nan 0.000 0.451 346 V N 0.194 120.133 119.914 0.042 0.000 2.392 346 V HA -0.308 3.807 4.120 -0.008 0.000 0.249 346 V C 1.644 177.732 176.094 -0.010 0.000 1.059 346 V CA 1.923 64.234 62.300 0.019 0.000 1.051 346 V CB -0.622 31.210 31.823 0.015 0.000 0.658 346 V HN 0.872 nan 8.190 nan 0.000 0.455 347 N N 0.068 118.761 118.700 -0.011 0.000 2.461 347 N HA -0.090 4.645 4.740 -0.008 0.000 0.188 347 N C 1.640 177.140 175.510 -0.018 0.000 1.134 347 N CA 0.872 53.907 53.050 -0.025 0.000 0.878 347 N CB -0.030 38.440 38.487 -0.029 0.000 0.972 347 N HN 0.690 nan 8.380 nan 0.000 0.456 348 Q N -0.400 119.396 119.800 -0.008 0.000 2.269 348 Q HA 0.099 4.434 4.340 -0.008 0.000 0.201 348 Q C 1.153 177.150 176.000 -0.005 0.000 0.946 348 Q CA 0.610 56.410 55.803 -0.004 0.000 0.877 348 Q CB 0.273 29.013 28.738 0.003 0.000 0.963 348 Q HN 0.324 nan 8.270 nan 0.000 0.472 349 I N -2.071 118.493 120.570 -0.009 0.000 3.883 349 I HA 0.212 4.377 4.170 -0.008 0.000 0.305 349 I C 1.143 177.249 176.117 -0.017 0.000 1.247 349 I CA 1.372 62.665 61.300 -0.012 0.000 1.350 349 I CB 0.938 38.930 38.000 -0.014 0.000 1.194 349 I HN 0.198 nan 8.210 nan 0.000 0.441 350 G N 0.261 109.047 108.800 -0.023 0.000 2.238 350 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.217 350 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.217 350 G C 0.563 175.444 174.900 -0.033 0.000 0.996 350 G CA 0.352 45.433 45.100 -0.031 0.000 0.632 350 G HN 0.744 nan 8.290 nan 0.000 0.503 351 T N -1.992 112.548 114.554 -0.024 0.000 2.906 351 T HA 0.674 5.019 4.350 -0.008 0.000 0.295 351 T C 1.045 175.737 174.700 -0.014 0.000 1.075 351 T CA 0.050 62.139 62.100 -0.019 0.000 1.005 351 T CB 2.158 71.029 68.868 0.004 0.000 1.136 351 T HN 0.888 nan 8.240 nan 0.000 0.498 352 L N 1.783 122.999 121.223 -0.012 0.000 2.083 352 L HA 0.071 4.407 4.340 -0.008 0.000 0.209 352 L C 2.560 179.456 176.870 0.043 0.000 1.083 352 L CA 1.921 56.778 54.840 0.029 0.000 0.752 352 L CB -1.112 40.981 42.059 0.057 0.000 0.899 352 L HN 0.843 nan 8.230 nan 0.000 0.433 353 S N -0.461 115.259 115.700 0.033 0.000 2.356 353 S HA -0.179 4.286 4.470 -0.008 0.000 0.223 353 S C 1.776 176.382 174.600 0.010 0.000 1.032 353 S CA 1.521 59.737 58.200 0.026 0.000 1.005 353 S CB -0.244 62.973 63.200 0.028 0.000 0.867 353 S HN 0.561 nan 8.310 nan 0.000 0.449 354 E N 0.824 121.026 120.200 0.003 0.000 2.150 354 E HA -0.057 4.288 4.350 -0.008 0.000 0.193 354 E C 2.213 178.804 176.600 -0.015 0.000 0.985 354 E CA 1.076 57.469 56.400 -0.012 0.000 0.814 354 E CB -0.100 29.591 29.700 -0.015 0.000 0.752 354 E HN 0.303 nan 8.360 nan 0.000 0.466 355 S N 0.757 116.457 115.700 0.000 0.000 2.368 355 S HA -0.104 4.361 4.470 -0.008 0.000 0.224 355 S C 2.002 176.602 174.600 0.001 0.000 1.029 355 S CA 0.739 58.942 58.200 0.006 0.000 0.988 355 S CB -0.088 63.134 63.200 0.038 0.000 0.838 355 S HN 0.190 nan 8.310 nan 0.000 0.462 356 I N 1.060 121.641 120.570 0.017 0.000 2.315 356 I HA -0.149 4.016 4.170 -0.008 0.000 0.248 356 I C 2.425 178.533 176.117 -0.014 0.000 1.117 356 I CA 0.991 62.300 61.300 0.016 0.000 1.404 356 I CB -0.112 37.906 38.000 0.031 0.000 1.071 356 I HN 0.135 nan 8.210 nan 0.000 0.419 357 K N 1.539 121.925 120.400 -0.023 0.000 2.057 357 K HA -0.117 4.198 4.320 -0.008 0.000 0.207 357 K C 2.035 178.588 176.600 -0.079 0.000 1.049 357 K CA 1.772 58.033 56.287 -0.042 0.000 0.931 357 K CB -0.455 32.021 32.500 -0.039 0.000 0.714 357 K HN 0.266 nan 8.250 nan 0.000 0.440 358 A N 0.480 123.248 122.820 -0.087 0.000 1.902 358 A HA -0.079 4.236 4.320 -0.008 0.000 0.217 358 A C 2.378 179.848 177.584 -0.189 0.000 1.181 358 A CA 2.170 54.131 52.037 -0.127 0.000 0.623 358 A CB -1.108 17.835 19.000 -0.094 0.000 0.818 358 A HN 0.414 nan 8.150 nan 0.000 0.443 359 A N -0.943 121.762 122.820 -0.193 0.000 1.933 359 A HA -0.201 4.114 4.320 -0.008 0.000 0.218 359 A C 2.131 179.461 177.584 -0.423 0.000 1.175 359 A CA 1.706 53.512 52.037 -0.385 0.000 0.628 359 A CB -0.513 18.326 19.000 -0.268 0.000 0.814 359 A HN 0.658 nan 8.150 nan 0.000 0.444 360 Q N -0.562 119.156 119.800 -0.136 0.000 2.083 360 Q HA -0.150 4.185 4.340 -0.008 0.000 0.198 360 Q C 1.468 177.443 176.000 -0.042 0.000 0.969 360 Q CA 1.363 57.169 55.803 0.005 0.000 0.838 360 Q CB -0.147 28.605 28.738 0.025 0.000 0.900 360 Q HN 0.582 nan 8.270 nan 0.000 0.436 361 D N -0.031 120.294 120.400 -0.124 0.000 2.117 361 D HA -0.114 4.522 4.640 -0.008 0.000 0.197 361 D C 1.989 178.141 176.300 -0.247 0.000 0.987 361 D CA 1.186 55.081 54.000 -0.174 0.000 0.829 361 D CB -0.191 40.480 40.800 -0.214 0.000 0.961 361 D HN 0.045 nan 8.370 nan 0.000 0.460 362 S N 0.354 115.870 115.700 -0.308 0.000 2.353 362 S HA -0.138 4.327 4.470 -0.008 0.000 0.222 362 S C 1.818 176.412 174.600 -0.010 0.000 1.035 362 S CA 0.712 58.736 58.200 -0.294 0.000 1.025 362 S CB -0.417 62.647 63.200 -0.228 0.000 0.902 362 S HN 0.154 nan 8.310 nan 0.000 0.440 363 F N 1.880 121.850 119.950 0.033 0.000 2.161 363 F HA -0.010 4.512 4.527 -0.009 0.000 0.300 363 F C 2.590 178.410 175.800 0.034 0.000 1.089 363 F CA 0.216 58.250 58.000 0.056 0.000 1.282 363 F CB -1.265 37.752 39.000 0.028 0.000 1.010 363 F HN 0.199 nan 8.300 nan 0.000 0.485 364 A N -0.558 122.362 122.820 0.165 0.000 2.067 364 A HA 0.191 4.507 4.320 -0.008 0.000 0.219 364 A C 2.115 179.731 177.584 0.053 0.000 1.158 364 A CA 1.243 53.326 52.037 0.076 0.000 0.661 364 A CB -0.918 18.093 19.000 0.018 0.000 0.801 364 A HN 0.218 nan 8.150 nan 0.000 0.452 365 A N -1.724 121.117 122.820 0.035 0.000 2.379 365 A HA 0.459 4.774 4.320 -0.008 0.000 0.236 365 A C 1.595 179.335 177.584 0.260 0.000 1.272 365 A CA 0.917 52.983 52.037 0.048 0.000 0.886 365 A CB -0.917 17.976 19.000 -0.179 0.000 0.962 365 A HN 1.739 nan 8.150 nan 0.000 0.504 366 G N -1.980 106.993 108.800 0.288 0.000 2.162 366 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.260 366 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.260 366 G C -0.028 175.198 174.900 0.544 0.000 0.976 366 G CA 0.298 45.626 45.100 0.381 0.000 0.655 366 G HN 0.402 nan 8.290 nan 0.000 0.533 367 W N 0.726 122.130 121.300 0.172 0.000 2.137 367 W HA 0.557 5.212 4.660 -0.008 0.000 0.344 367 W C 1.147 177.680 176.519 0.024 0.000 1.286 367 W CA 0.443 57.850 57.345 0.102 0.000 1.240 367 W CB 0.300 29.777 29.460 0.029 0.000 1.141 367 W HN 0.437 nan 8.180 nan 0.000 0.579 368 G N 0.208 108.998 108.800 -0.017 0.000 2.528 368 G HA2 0.537 4.492 3.960 -0.008 0.000 0.289 368 G HA3 0.537 4.492 3.960 -0.008 0.000 0.289 368 G C -1.608 173.363 174.900 0.119 0.000 1.192 368 G CA -0.652 44.422 45.100 -0.044 0.000 0.921 368 G HN 0.286 nan 8.290 nan 0.000 0.512 369 V N 1.308 121.314 119.914 0.153 0.000 2.524 369 V HA 0.345 4.460 4.120 -0.008 0.000 0.297 369 V C -0.201 175.939 176.094 0.077 0.000 1.035 369 V CA -0.471 61.854 62.300 0.042 0.000 0.867 369 V CB 1.653 33.374 31.823 -0.170 0.000 1.004 369 V HN 0.796 nan 8.190 nan 0.000 0.426 370 M N 5.708 125.318 119.600 0.018 0.000 2.080 370 M HA 0.461 4.936 4.480 -0.008 0.000 0.350 370 M C -0.654 175.644 176.300 -0.003 0.000 1.143 370 M CA -0.436 54.847 55.300 -0.028 0.000 1.064 370 M CB 1.017 33.523 32.600 -0.155 0.000 1.429 370 M HN 0.502 nan 8.290 nan 0.000 0.418 371 V N 3.555 123.486 119.914 0.028 0.000 2.763 371 V HA 0.140 4.255 4.120 -0.008 0.000 0.306 371 V C 0.306 176.424 176.094 0.039 0.000 1.059 371 V CA 0.190 62.517 62.300 0.044 0.000 1.138 371 V CB 1.126 32.984 31.823 0.058 0.000 0.940 371 V HN 0.896 nan 8.190 nan 0.000 0.489 372 S N 2.204 117.948 115.700 0.073 0.000 2.546 372 S HA 0.504 4.970 4.470 -0.008 0.000 0.274 372 S C -0.452 174.267 174.600 0.200 0.000 1.121 372 S CA -0.859 57.415 58.200 0.122 0.000 0.887 372 S CB 1.115 64.390 63.200 0.125 0.000 1.094 372 S HN 1.007 nan 8.310 nan 0.000 0.474 373 H N 2.068 121.161 119.070 0.039 0.000 2.430 373 H HA 0.627 5.178 4.556 -0.008 0.000 0.359 373 H C 0.103 175.448 175.328 0.028 0.000 1.672 373 H CA -0.995 55.077 56.048 0.040 0.000 1.445 373 H CB 0.370 30.155 29.762 0.039 0.000 1.642 373 H HN 0.349 nan 8.280 nan 0.000 0.593 374 R N -0.263 120.216 120.500 -0.035 0.000 2.856 374 R HA 0.131 4.466 4.340 -0.008 0.000 0.258 374 R C 1.306 177.387 176.300 -0.364 0.000 1.066 374 R CA -0.226 55.756 56.100 -0.196 0.000 1.045 374 R CB 1.203 31.455 30.300 -0.079 0.000 1.178 374 R HN 0.906 nan 8.270 nan 0.000 0.499 375 S N -0.527 115.007 115.700 -0.277 0.000 2.399 375 S HA -0.057 4.408 4.470 -0.008 0.000 0.231 375 S C 1.151 175.691 174.600 -0.099 0.000 1.022 375 S CA 0.725 58.800 58.200 -0.208 0.000 0.983 375 S CB -0.239 62.893 63.200 -0.114 0.000 0.803 375 S HN 0.716 nan 8.310 nan 0.000 0.480 376 G N 1.943 110.702 108.800 -0.069 0.000 2.475 376 G HA2 0.516 4.472 3.960 -0.008 0.000 0.322 376 G HA3 0.516 4.472 3.960 -0.008 0.000 0.322 376 G C -0.385 174.508 174.900 -0.012 0.000 1.044 376 G CA -0.417 44.667 45.100 -0.026 0.000 1.047 376 G HN 0.144 nan 8.290 nan 0.000 0.436 377 E N 0.410 120.620 120.200 0.017 0.000 2.303 377 E HA 0.672 5.018 4.350 -0.008 0.000 0.254 377 E C 0.393 177.023 176.600 0.049 0.000 0.979 377 E CA -0.399 56.028 56.400 0.045 0.000 0.843 377 E CB 2.167 31.921 29.700 0.091 0.000 1.245 377 E HN 0.561 nan 8.360 nan 0.000 0.413 378 T N -2.928 111.661 114.554 0.058 0.000 2.742 378 T HA 0.221 4.566 4.350 -0.008 0.000 0.282 378 T C 0.789 175.528 174.700 0.066 0.000 1.025 378 T CA -0.641 61.493 62.100 0.057 0.000 1.020 378 T CB 0.918 69.812 68.868 0.044 0.000 1.317 378 T HN 0.409 nan 8.240 nan 0.000 0.538 379 E N 0.243 120.480 120.200 0.062 0.000 2.478 379 E HA -0.075 4.271 4.350 -0.008 0.000 0.198 379 E C 0.153 176.796 176.600 0.071 0.000 1.046 379 E CA 0.138 56.575 56.400 0.063 0.000 0.870 379 E CB -0.329 29.406 29.700 0.057 0.000 0.818 379 E HN 0.686 nan 8.360 nan 0.000 0.527 380 D N 2.167 122.613 120.400 0.077 0.000 2.443 380 D HA -0.032 4.603 4.640 -0.008 0.000 0.239 380 D C 0.298 176.668 176.300 0.116 0.000 1.136 380 D CA 0.793 54.852 54.000 0.098 0.000 0.879 380 D CB 1.088 41.945 40.800 0.094 0.000 1.195 380 D HN 0.136 nan 8.370 nan 0.000 0.443 381 T N 1.000 115.634 114.554 0.134 0.000 3.252 381 T HA 0.059 4.404 4.350 -0.008 0.000 0.286 381 T C 1.482 176.263 174.700 0.134 0.000 1.013 381 T CA -0.610 61.557 62.100 0.113 0.000 0.914 381 T CB -0.630 68.282 68.868 0.073 0.000 1.131 381 T HN 0.356 nan 8.240 nan 0.000 0.529 382 F N 3.031 123.011 119.950 0.051 0.000 2.120 382 F HA -0.035 4.486 4.527 -0.010 0.000 0.300 382 F C 1.788 177.619 175.800 0.052 0.000 1.095 382 F CA 1.774 59.807 58.000 0.055 0.000 1.249 382 F CB -0.157 38.873 39.000 0.051 0.000 0.995 382 F HN 0.372 nan 8.300 nan 0.000 0.480 383 I N -1.603 119.072 120.570 0.175 0.000 2.830 383 I HA 0.004 4.169 4.170 -0.008 0.000 0.263 383 I C 2.297 178.400 176.117 -0.024 0.000 1.230 383 I CA 1.016 62.373 61.300 0.096 0.000 1.480 383 I CB -1.231 36.853 38.000 0.141 0.000 1.095 383 I HN 0.103 nan 8.210 nan 0.000 0.455 384 A N 2.054 124.851 122.820 -0.038 0.000 1.877 384 A HA -0.229 4.087 4.320 -0.008 0.000 0.216 384 A C 1.830 179.339 177.584 -0.126 0.000 1.186 384 A CA 2.336 54.324 52.037 -0.081 0.000 0.620 384 A CB -0.929 18.029 19.000 -0.069 0.000 0.822 384 A HN 0.481 nan 8.150 nan 0.000 0.443 385 D N -0.879 119.429 120.400 -0.154 0.000 2.178 385 D HA -0.079 4.556 4.640 -0.008 0.000 0.202 385 D C 1.774 177.969 176.300 -0.175 0.000 0.974 385 D CA 0.970 54.889 54.000 -0.135 0.000 0.841 385 D CB -0.065 40.639 40.800 -0.160 0.000 0.953 385 D HN 0.344 nan 8.370 nan 0.000 0.478 386 L N 0.182 121.225 121.223 -0.300 0.000 2.056 386 L HA -0.053 4.282 4.340 -0.008 0.000 0.207 386 L C 2.066 178.916 176.870 -0.033 0.000 1.078 386 L CA 1.229 55.948 54.840 -0.202 0.000 0.749 386 L CB -0.529 41.438 42.059 -0.153 0.000 0.901 386 L HN 0.001 nan 8.230 nan 0.000 0.433 387 V N -1.222 118.678 119.914 -0.023 0.000 2.515 387 V HA -0.200 3.915 4.120 -0.008 0.000 0.250 387 V C 2.341 178.455 176.094 0.033 0.000 1.058 387 V CA 1.816 64.131 62.300 0.026 0.000 1.064 387 V CB 0.046 31.877 31.823 0.014 0.000 0.675 387 V HN 0.340 nan 8.190 nan 0.000 0.461 388 V N 0.687 120.595 119.914 -0.011 0.000 2.379 388 V HA -0.059 4.057 4.120 -0.008 0.000 0.245 388 V C 2.742 178.922 176.094 0.144 0.000 1.044 388 V CA 1.903 64.212 62.300 0.015 0.000 1.036 388 V CB -1.440 30.299 31.823 -0.138 0.000 0.664 388 V HN 0.607 nan 8.190 nan 0.000 0.453 389 G N -0.054 108.829 108.800 0.139 0.000 2.440 389 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.218 389 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.218 389 G C 1.510 176.490 174.900 0.134 0.000 1.154 389 G CA 0.903 46.108 45.100 0.175 0.000 0.767 389 G HN 0.490 nan 8.290 nan 0.000 0.552 390 L N -1.251 120.047 121.223 0.125 0.000 2.509 390 L HA 0.271 4.607 4.340 -0.008 0.000 0.222 390 L C 1.719 178.683 176.870 0.156 0.000 1.123 390 L CA 0.219 55.165 54.840 0.177 0.000 0.856 390 L CB 0.124 42.319 42.059 0.227 0.000 0.985 390 L HN 0.268 nan 8.230 nan 0.000 0.456 391 R N 0.212 120.774 120.500 0.103 0.000 3.776 391 R HA -0.210 4.125 4.340 -0.008 0.000 0.312 391 R C 1.427 177.735 176.300 0.013 0.000 1.181 391 R CA 0.696 56.814 56.100 0.030 0.000 0.836 391 R CB -1.683 28.579 30.300 -0.064 0.000 1.324 391 R HN 0.492 nan 8.270 nan 0.000 0.501 392 T N -4.188 110.450 114.554 0.139 0.000 2.942 392 T HA 0.128 4.473 4.350 -0.008 0.000 0.265 392 T C 1.540 176.328 174.700 0.148 0.000 1.062 392 T CA 1.562 63.808 62.100 0.243 0.000 1.139 392 T CB 0.268 69.337 68.868 0.335 0.000 0.883 392 T HN 0.972 nan 8.240 nan 0.000 0.468 393 G N 1.213 110.080 108.800 0.113 0.000 2.175 393 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.244 393 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.244 393 G C -0.159 174.837 174.900 0.161 0.000 0.982 393 G CA 0.188 45.348 45.100 0.100 0.000 0.641 393 G HN 1.070 nan 8.290 nan 0.000 0.527 394 Q N -1.083 118.817 119.800 0.167 0.000 2.352 394 Q HA 0.801 5.136 4.340 -0.008 0.000 0.270 394 Q C -1.027 175.034 176.000 0.101 0.000 1.006 394 Q CA -1.085 54.826 55.803 0.180 0.000 0.880 394 Q CB 2.407 31.251 28.738 0.177 0.000 1.392 394 Q HN 0.731 nan 8.270 nan 0.000 0.401 395 I N 1.237 121.886 120.570 0.132 0.000 2.913 395 I HA 0.568 4.733 4.170 -0.008 0.000 0.302 395 I C -2.034 174.130 176.117 0.078 0.000 1.246 395 I CA -0.801 60.541 61.300 0.070 0.000 1.010 395 I CB 2.478 40.521 38.000 0.072 0.000 1.259 395 I HN 0.812 nan 8.210 nan 0.000 0.434 396 K N 3.885 124.275 120.400 -0.017 0.000 2.579 396 K HA 0.449 4.764 4.320 -0.008 0.000 0.250 396 K C -1.121 175.268 176.600 -0.352 0.000 0.952 396 K CA -0.506 55.738 56.287 -0.072 0.000 0.857 396 K CB 1.877 34.356 32.500 -0.035 0.000 1.123 396 K HN 0.528 nan 8.250 nan 0.000 0.433 397 T N 1.792 116.048 114.554 -0.497 0.000 3.541 397 T HA 0.400 4.745 4.350 -0.008 0.000 0.309 397 T C -0.035 174.320 174.700 -0.575 0.000 0.973 397 T CA 0.410 62.047 62.100 -0.772 0.000 0.993 397 T CB -0.157 68.579 68.868 -0.219 0.000 1.206 397 T HN 1.160 nan 8.240 nan 0.000 0.489 398 G N 0.984 109.510 108.800 -0.456 0.000 2.423 398 G HA2 0.411 4.366 3.960 -0.008 0.000 0.684 398 G HA3 0.411 4.366 3.960 -0.008 0.000 0.684 398 G C -0.143 174.712 174.900 -0.075 0.000 1.309 398 G CA -0.374 44.693 45.100 -0.055 0.000 0.950 398 G HN 0.796 nan 8.290 nan 0.000 0.587 399 A N 0.545 123.321 122.820 -0.074 0.000 2.429 399 A HA 0.644 4.959 4.320 -0.008 0.000 0.242 399 A C -0.986 176.397 177.584 -0.336 0.000 1.088 399 A CA 0.011 51.902 52.037 -0.244 0.000 0.784 399 A CB 0.004 18.819 19.000 -0.309 0.000 1.038 399 A HN 0.822 nan 8.150 nan 0.000 0.501 400 P HA 0.337 nan 4.420 nan 0.000 0.228 400 P C -0.567 176.462 177.300 -0.452 0.000 1.748 400 P CA 0.866 63.712 63.100 -0.424 0.000 0.909 400 P CB -0.467 30.986 31.700 -0.411 0.000 1.882 401 A N 0.724 123.337 122.820 -0.344 0.000 2.594 401 A HA 0.720 5.035 4.320 -0.008 0.000 0.295 401 A C -0.769 176.788 177.584 -0.046 0.000 1.071 401 A CA -0.791 51.161 52.037 -0.141 0.000 0.685 401 A CB 1.232 20.189 19.000 -0.073 0.000 1.285 401 A HN 0.160 nan 8.150 nan 0.000 0.405 402 R N 0.450 120.957 120.500 0.012 0.000 1.282 402 R HA -0.109 4.226 4.340 -0.008 0.000 0.415 402 R C 0.277 176.592 176.300 0.026 0.000 1.333 402 R CA 0.588 56.706 56.100 0.029 0.000 1.160 402 R CB -1.379 28.944 30.300 0.039 0.000 3.395 402 R HN 0.771 nan 8.270 nan 0.000 0.494 403 S N 1.533 117.254 115.700 0.035 0.000 2.562 403 S HA -0.091 4.374 4.470 -0.008 0.000 0.221 403 S C 1.643 176.269 174.600 0.044 0.000 0.975 403 S CA 0.811 59.033 58.200 0.036 0.000 0.918 403 S CB 0.029 63.251 63.200 0.037 0.000 0.772 403 S HN 0.709 nan 8.310 nan 0.000 0.531 404 E N 1.877 122.109 120.200 0.052 0.000 2.265 404 E HA -0.165 4.181 4.350 -0.008 0.000 0.196 404 E C 1.407 178.053 176.600 0.075 0.000 0.996 404 E CA 0.768 57.208 56.400 0.066 0.000 0.832 404 E CB -0.061 29.682 29.700 0.073 0.000 0.756 404 E HN 0.348 nan 8.360 nan 0.000 0.491 405 R N 0.193 120.728 120.500 0.058 0.000 2.064 405 R HA 0.131 4.467 4.340 -0.008 0.000 0.221 405 R C 2.465 178.777 176.300 0.020 0.000 1.136 405 R CA 0.179 56.302 56.100 0.037 0.000 0.980 405 R CB -0.840 29.466 30.300 0.010 0.000 0.876 405 R HN 0.180 nan 8.270 nan 0.000 0.437 406 L N 1.532 122.763 121.223 0.014 0.000 2.131 406 L HA 0.012 4.348 4.340 -0.008 0.000 0.210 406 L C 2.425 179.318 176.870 0.038 0.000 1.092 406 L CA 1.635 56.486 54.840 0.018 0.000 0.759 406 L CB -1.535 40.532 42.059 0.013 0.000 0.903 406 L HN 0.149 nan 8.230 nan 0.000 0.435 407 A N -0.325 122.520 122.820 0.042 0.000 1.917 407 A HA -0.262 4.053 4.320 -0.008 0.000 0.219 407 A C 2.382 179.993 177.584 0.046 0.000 1.182 407 A CA 1.915 53.980 52.037 0.046 0.000 0.633 407 A CB -0.321 18.710 19.000 0.052 0.000 0.819 407 A HN 0.278 nan 8.150 nan 0.000 0.448 408 K N -0.268 120.160 120.400 0.047 0.000 2.031 408 K HA 0.096 4.411 4.320 -0.008 0.000 0.205 408 K C 1.770 178.396 176.600 0.044 0.000 1.049 408 K CA 1.171 57.480 56.287 0.038 0.000 0.939 408 K CB -0.441 32.080 32.500 0.036 0.000 0.717 408 K HN 0.475 nan 8.250 nan 0.000 0.438 409 L N 1.023 122.300 121.223 0.090 0.000 2.141 409 L HA -0.166 4.170 4.340 -0.008 0.000 0.209 409 L C 1.710 178.705 176.870 0.210 0.000 1.094 409 L CA 0.839 55.808 54.840 0.215 0.000 0.763 409 L CB -0.456 41.713 42.059 0.184 0.000 0.908 409 L HN 0.220 nan 8.230 nan 0.000 0.437 410 N N -0.115 118.650 118.700 0.109 0.000 2.142 410 N HA -0.215 4.520 4.740 -0.008 0.000 0.186 410 N C 1.893 177.431 175.510 0.047 0.000 1.023 410 N CA 1.021 54.121 53.050 0.083 0.000 0.852 410 N CB -0.221 38.299 38.487 0.054 0.000 0.998 410 N HN 0.281 nan 8.380 nan 0.000 0.424 411 Q N 0.952 120.763 119.800 0.017 0.000 2.124 411 Q HA 0.036 4.371 4.340 -0.008 0.000 0.202 411 Q C 1.922 177.862 176.000 -0.099 0.000 0.977 411 Q CA 1.116 56.905 55.803 -0.022 0.000 0.850 411 Q CB -0.305 28.423 28.738 -0.016 0.000 0.901 411 Q HN 0.384 nan 8.270 nan 0.000 0.429 412 L N -0.593 120.529 121.223 -0.169 0.000 2.109 412 L HA -0.124 4.212 4.340 -0.008 0.000 0.207 412 L C 2.245 178.925 176.870 -0.316 0.000 1.086 412 L CA 0.644 55.219 54.840 -0.441 0.000 0.760 412 L CB -0.399 41.061 42.059 -0.999 0.000 0.910 412 L HN 0.273 nan 8.230 nan 0.000 0.437 413 L N -0.489 120.736 121.223 0.003 0.000 2.013 413 L HA -0.260 4.076 4.340 -0.008 0.000 0.212 413 L C 2.868 179.737 176.870 -0.003 0.000 1.073 413 L CA 1.527 56.432 54.840 0.108 0.000 0.753 413 L CB -0.518 41.626 42.059 0.142 0.000 0.890 413 L HN 0.231 nan 8.230 nan 0.000 0.432 414 R N -0.139 120.345 120.500 -0.027 0.000 2.075 414 R HA -0.103 4.232 4.340 -0.008 0.000 0.232 414 R C 2.289 178.540 176.300 -0.082 0.000 1.126 414 R CA 1.260 57.341 56.100 -0.031 0.000 0.963 414 R CB -0.363 29.931 30.300 -0.011 0.000 0.858 414 R HN 0.343 nan 8.270 nan 0.000 0.435 415 I N 0.876 121.348 120.570 -0.165 0.000 2.179 415 I HA -0.290 3.875 4.170 -0.008 0.000 0.242 415 I C 2.679 178.607 176.117 -0.315 0.000 1.088 415 I CA 1.508 62.610 61.300 -0.331 0.000 1.357 415 I CB -0.451 37.241 38.000 -0.513 0.000 1.051 415 I HN 0.322 nan 8.210 nan 0.000 0.409 416 E N 1.512 121.574 120.200 -0.230 0.000 2.051 416 E HA -0.263 4.083 4.350 -0.008 0.000 0.192 416 E C 2.014 178.565 176.600 -0.080 0.000 0.991 416 E CA 1.541 57.858 56.400 -0.139 0.000 0.799 416 E CB -0.039 29.632 29.700 -0.049 0.000 0.748 416 E HN 0.457 nan 8.360 nan 0.000 0.449 417 E N 0.299 120.468 120.200 -0.052 0.000 2.085 417 E HA -0.258 4.087 4.350 -0.008 0.000 0.194 417 E C 2.133 178.717 176.600 -0.027 0.000 0.994 417 E CA 1.396 57.781 56.400 -0.025 0.000 0.801 417 E CB -0.128 29.566 29.700 -0.010 0.000 0.743 417 E HN 0.409 nan 8.360 nan 0.000 0.453 418 E N 0.719 120.893 120.200 -0.043 0.000 2.110 418 E HA -0.168 4.178 4.350 -0.008 0.000 0.193 418 E C 2.004 178.592 176.600 -0.020 0.000 0.988 418 E CA 0.685 57.076 56.400 -0.016 0.000 0.804 418 E CB 0.077 29.785 29.700 0.013 0.000 0.745 418 E HN 0.213 nan 8.360 nan 0.000 0.458 419 L N -0.320 120.856 121.223 -0.078 0.000 2.341 419 L HA 0.130 4.466 4.340 -0.008 0.000 0.214 419 L C 1.756 178.623 176.870 -0.006 0.000 1.115 419 L CA 0.299 55.098 54.840 -0.068 0.000 0.820 419 L CB -0.554 41.391 42.059 -0.191 0.000 0.944 419 L HN 0.428 nan 8.230 nan 0.000 0.452 420 G N 0.948 109.743 108.800 -0.008 0.000 2.685 420 G HA2 -0.427 3.529 3.960 -0.008 0.000 0.329 420 G HA3 -0.427 3.529 3.960 -0.008 0.000 0.329 420 G C 0.601 175.519 174.900 0.030 0.000 1.271 420 G CA 0.705 45.812 45.100 0.013 0.000 1.003 420 G HN 0.301 nan 8.290 nan 0.000 0.549 421 D N 1.154 121.577 120.400 0.039 0.000 2.363 421 D HA -0.006 4.630 4.640 -0.008 0.000 0.220 421 D C 1.763 178.101 176.300 0.064 0.000 0.994 421 D CA 0.615 54.643 54.000 0.047 0.000 0.890 421 D CB -0.269 40.555 40.800 0.040 0.000 0.906 421 D HN 0.484 nan 8.370 nan 0.000 0.530 422 N N -0.133 118.616 118.700 0.081 0.000 2.322 422 N HA 0.204 4.939 4.740 -0.008 0.000 0.216 422 N C -0.694 174.921 175.510 0.176 0.000 1.144 422 N CA -0.243 52.885 53.050 0.130 0.000 0.830 422 N CB 0.326 38.916 38.487 0.172 0.000 1.034 422 N HN -0.064 nan 8.380 nan 0.000 0.484 423 A N 0.351 123.242 122.820 0.118 0.000 2.486 423 A HA 0.524 4.840 4.320 -0.008 0.000 0.300 423 A C -0.743 176.906 177.584 0.108 0.000 1.048 423 A CA -0.627 51.485 52.037 0.124 0.000 0.696 423 A CB 1.385 20.423 19.000 0.062 0.000 1.278 423 A HN 0.043 nan 8.150 nan 0.000 0.405 424 V N -0.742 119.243 119.914 0.118 0.000 2.715 424 V HA 0.838 4.953 4.120 -0.008 0.000 0.310 424 V C -0.494 175.715 176.094 0.192 0.000 1.054 424 V CA -0.887 61.493 62.300 0.133 0.000 0.928 424 V CB 1.476 33.353 31.823 0.091 0.000 1.007 424 V HN 1.002 nan 8.190 nan 0.000 0.437 425 F N 3.737 123.727 119.950 0.068 0.000 2.424 425 F HA 0.705 5.227 4.527 -0.008 0.000 0.356 425 F C 1.273 177.132 175.800 0.099 0.000 1.110 425 F CA -0.126 57.929 58.000 0.092 0.000 1.161 425 F CB 1.398 40.455 39.000 0.095 0.000 1.115 425 F HN 0.847 nan 8.300 nan 0.000 0.507 426 A N 5.248 127.787 122.820 -0.468 0.000 1.940 426 A HA 0.160 4.475 4.320 -0.008 0.000 0.219 426 A C 2.087 179.445 177.584 -0.376 0.000 1.176 426 A CA 1.519 53.368 52.037 -0.313 0.000 0.631 426 A CB -1.574 17.325 19.000 -0.168 0.000 0.814 426 A HN 1.559 nan 8.150 nan 0.000 0.446 427 G N -0.680 107.570 108.800 -0.916 0.000 2.672 427 G HA2 -0.436 3.520 3.960 -0.008 0.000 0.324 427 G HA3 -0.436 3.520 3.960 -0.008 0.000 0.324 427 G C 0.766 175.675 174.900 0.015 0.000 1.286 427 G CA 0.864 45.736 45.100 -0.380 0.000 1.004 427 G HN 0.520 nan 8.290 nan 0.000 0.548 428 E N 1.215 121.467 120.200 0.086 0.000 2.265 428 E HA -0.078 4.268 4.350 -0.008 0.000 0.196 428 E C 1.368 178.005 176.600 0.061 0.000 0.996 428 E CA 0.871 57.355 56.400 0.140 0.000 0.832 428 E CB -0.116 29.633 29.700 0.082 0.000 0.756 428 E HN 0.409 nan 8.360 nan 0.000 0.491 429 N N 0.624 119.330 118.700 0.011 0.000 2.327 429 N HA 0.005 4.741 4.740 -0.008 0.000 0.231 429 N C 0.833 176.293 175.510 -0.083 0.000 1.130 429 N CA 0.005 53.017 53.050 -0.064 0.000 0.845 429 N CB 0.030 38.505 38.487 -0.021 0.000 1.073 429 N HN 0.251 nan 8.380 nan 0.000 0.496 430 F N 0.400 120.360 119.950 0.017 0.000 2.171 430 F HA -0.125 4.397 4.527 -0.008 0.000 0.300 430 F C 2.404 178.242 175.800 0.063 0.000 1.090 430 F CA 1.026 59.046 58.000 0.034 0.000 1.293 430 F CB -0.763 38.303 39.000 0.110 0.000 1.013 430 F HN 0.105 nan 8.300 nan 0.000 0.486 431 H N -0.203 118.451 119.070 -0.694 0.000 2.319 431 H HA -0.129 4.422 4.556 -0.008 0.000 0.299 431 H C 0.958 176.100 175.328 -0.310 0.000 1.092 431 H CA 2.284 58.041 56.048 -0.485 0.000 1.302 431 H CB -0.488 28.833 29.762 -0.736 0.000 1.373 431 H HN 0.331 nan 8.280 nan 0.000 0.497 432 H N -0.390 118.574 119.070 -0.177 0.000 2.524 432 H HA 0.234 4.785 4.556 -0.008 0.000 0.297 432 H C 1.757 177.007 175.328 -0.129 0.000 1.115 432 H CA 0.436 56.383 56.048 -0.168 0.000 1.027 432 H CB -0.029 29.674 29.762 -0.099 0.000 1.591 432 H HN 0.591 nan 8.280 nan 0.000 0.543 433 G N 1.356 110.150 108.800 -0.011 0.000 2.469 433 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.219 433 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.219 433 G C 1.517 176.355 174.900 -0.104 0.000 1.150 433 G CA 1.051 46.137 45.100 -0.023 0.000 0.763 433 G HN 0.496 nan 8.290 nan 0.000 0.561 434 D N 0.565 120.818 120.400 -0.244 0.000 2.218 434 D HA -0.098 4.537 4.640 -0.008 0.000 0.204 434 D C 1.652 177.780 176.300 -0.286 0.000 0.976 434 D CA 0.808 54.542 54.000 -0.442 0.000 0.853 434 D CB -0.196 39.894 40.800 -1.183 0.000 0.939 434 D HN 0.182 nan 8.370 nan 0.000 0.481 435 K N 0.194 120.484 120.400 -0.183 0.000 2.404 435 K HA 0.233 4.548 4.320 -0.008 0.000 0.194 435 K C 1.280 177.826 176.600 -0.091 0.000 1.023 435 K CA -0.423 55.783 56.287 -0.134 0.000 1.094 435 K CB 0.174 32.597 32.500 -0.127 0.000 0.841 435 K HN 0.281 nan 8.250 nan 0.000 0.523 436 L N 0.000 121.178 121.223 -0.074 0.000 2.949 436 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 436 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 436 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502