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 1one_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM 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 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 V N 2.945 122.901 119.914 0.069 0.000 2.439 2 V HA 0.323 4.509 4.120 0.110 0.000 0.271 2 V C 1.480 177.625 176.094 0.086 0.000 1.040 2 V CA 0.963 63.326 62.300 0.104 0.000 1.002 2 V CB 0.642 32.585 31.823 0.200 0.000 1.000 2 V HN 1.307 nan 8.190 nan 0.000 0.477 3 S N 3.219 118.960 115.700 0.069 0.000 2.503 3 S HA 0.229 4.765 4.470 0.110 0.000 0.215 3 S C 0.445 175.076 174.600 0.052 0.000 1.003 3 S CA -0.130 58.102 58.200 0.053 0.000 0.910 3 S CB 0.258 63.481 63.200 0.037 0.000 0.790 3 S HN 0.698 nan 8.310 nan 0.000 0.514 4 K N 0.248 120.681 120.400 0.054 0.000 2.557 4 K HA 0.543 4.929 4.320 0.110 0.000 0.261 4 K C -2.335 174.286 176.600 0.035 0.000 0.932 4 K CA -0.597 55.719 56.287 0.048 0.000 0.829 4 K CB 2.307 34.826 32.500 0.032 0.000 1.358 4 K HN 0.027 nan 8.250 nan 0.000 0.430 5 V N 4.148 124.084 119.914 0.036 0.000 2.577 5 V HA 0.506 4.692 4.120 0.110 0.000 0.303 5 V C -1.530 174.619 176.094 0.091 0.000 1.042 5 V CA -0.719 61.569 62.300 -0.020 0.000 0.872 5 V CB 1.400 33.123 31.823 -0.167 0.000 0.998 5 V HN 0.757 nan 8.190 nan 0.000 0.423 6 Y N 3.561 123.824 120.300 -0.062 0.000 2.513 6 Y HA 0.810 5.426 4.550 0.110 0.000 0.340 6 Y C -0.385 175.488 175.900 -0.044 0.000 1.055 6 Y CA -0.475 57.601 58.100 -0.040 0.000 1.020 6 Y CB 1.981 40.425 38.460 -0.026 0.000 1.301 6 Y HN 0.791 nan 8.280 nan 0.000 0.453 7 A N 5.796 128.154 122.820 -0.770 0.000 2.384 7 A HA 0.995 5.381 4.320 0.110 0.000 0.312 7 A C -1.299 175.820 177.584 -0.774 0.000 1.113 7 A CA -0.942 50.752 52.037 -0.573 0.000 0.779 7 A CB 1.686 20.490 19.000 -0.327 0.000 1.307 7 A HN 0.897 nan 8.150 nan 0.000 0.436 8 R N -0.285 119.994 120.500 -0.369 0.000 2.764 8 R HA 0.736 5.142 4.340 0.110 0.000 0.270 8 R C -0.846 175.341 176.300 -0.189 0.000 1.014 8 R CA -0.465 55.495 56.100 -0.233 0.000 0.904 8 R CB 1.381 31.648 30.300 -0.054 0.000 1.236 8 R HN 0.601 nan 8.270 nan 0.000 0.466 9 S N 0.625 116.213 115.700 -0.187 0.000 2.537 9 S HA 0.558 5.094 4.470 0.110 0.000 0.275 9 S C 0.014 174.460 174.600 -0.256 0.000 1.272 9 S CA -0.344 57.682 58.200 -0.288 0.000 1.050 9 S CB 0.817 63.781 63.200 -0.394 0.000 0.961 9 S HN 0.593 nan 8.310 nan 0.000 0.496 10 V N 3.037 122.764 119.914 -0.312 0.000 3.156 10 V HA 0.743 4.928 4.120 0.110 0.000 0.310 10 V C -1.881 173.989 176.094 -0.374 0.000 1.234 10 V CA -1.059 61.117 62.300 -0.205 0.000 1.065 10 V CB 0.945 32.736 31.823 -0.054 0.000 1.088 10 V HN 0.790 nan 8.190 nan 0.000 0.451 11 Y N 1.014 121.289 120.300 -0.041 0.000 2.409 11 Y HA 0.661 5.276 4.550 0.109 0.000 0.339 11 Y C 0.179 176.060 175.900 -0.032 0.000 1.033 11 Y CA -0.502 57.574 58.100 -0.041 0.000 1.094 11 Y CB 1.351 39.816 38.460 0.007 0.000 1.210 11 Y HN 0.983 nan 8.280 nan 0.000 0.456 12 D N -0.742 119.705 120.400 0.079 0.000 2.451 12 D HA 0.064 4.770 4.640 0.110 0.000 0.259 12 D C 1.112 177.453 176.300 0.068 0.000 1.201 12 D CA -0.200 53.825 54.000 0.042 0.000 1.028 12 D CB 0.731 41.525 40.800 -0.010 0.000 1.095 12 D HN 0.453 nan 8.370 nan 0.000 0.539 13 S N -0.685 115.036 115.700 0.035 0.000 2.465 13 S HA -0.169 4.367 4.470 0.110 0.000 0.241 13 S C 1.541 176.158 174.600 0.028 0.000 1.000 13 S CA 0.643 58.861 58.200 0.029 0.000 0.964 13 S CB -0.343 62.865 63.200 0.013 0.000 0.763 13 S HN 0.542 nan 8.310 nan 0.000 0.512 14 R N 0.122 120.640 120.500 0.031 0.000 2.362 14 R HA 0.275 4.681 4.340 0.110 0.000 0.227 14 R C 1.213 177.555 176.300 0.069 0.000 0.905 14 R CA 0.466 56.587 56.100 0.035 0.000 1.067 14 R CB 0.253 30.565 30.300 0.020 0.000 1.078 14 R HN 0.581 nan 8.270 nan 0.000 0.516 15 G N 1.084 109.949 108.800 0.109 0.000 2.132 15 G HA2 -0.256 3.769 3.960 0.110 0.000 0.234 15 G HA3 -0.256 3.769 3.960 0.110 0.000 0.234 15 G C -0.552 174.516 174.900 0.279 0.000 0.989 15 G CA -0.182 45.022 45.100 0.174 0.000 0.676 15 G HN 0.378 nan 8.290 nan 0.000 0.522 16 N N 1.288 120.094 118.700 0.176 0.000 2.361 16 N HA 0.609 5.414 4.740 0.110 0.000 0.302 16 N C -2.714 172.723 175.510 -0.121 0.000 1.074 16 N CA -1.829 51.261 53.050 0.068 0.000 0.850 16 N CB 2.208 40.700 38.487 0.009 0.000 1.228 16 N HN 0.009 nan 8.380 nan 0.000 0.491 17 P HA 0.100 nan 4.420 nan 0.000 0.272 17 P C -0.536 176.510 177.300 -0.423 0.000 1.223 17 P CA -0.042 62.630 63.100 -0.714 0.000 0.784 17 P CB 1.006 32.010 31.700 -1.161 0.000 0.923 18 T N 0.109 114.432 114.554 -0.386 0.000 2.787 18 T HA 0.421 4.837 4.350 0.110 0.000 0.297 18 T C -1.326 173.229 174.700 -0.242 0.000 1.221 18 T CA -0.585 61.365 62.100 -0.250 0.000 1.006 18 T CB 0.865 69.638 68.868 -0.158 0.000 1.328 18 T HN -0.014 nan 8.240 nan 0.000 0.509 19 V N 2.594 122.400 119.914 -0.180 0.000 2.439 19 V HA 0.557 4.743 4.120 0.110 0.000 0.282 19 V C 0.063 176.081 176.094 -0.128 0.000 1.039 19 V CA -0.457 61.744 62.300 -0.165 0.000 0.913 19 V CB 1.236 32.973 31.823 -0.144 0.000 0.983 19 V HN 0.849 nan 8.190 nan 0.000 0.460 20 E N 3.971 124.096 120.200 -0.125 0.000 2.187 20 E HA 0.666 5.082 4.350 0.110 0.000 0.268 20 E C -1.755 174.794 176.600 -0.085 0.000 0.896 20 E CA -0.484 55.867 56.400 -0.081 0.000 0.766 20 E CB 2.127 31.796 29.700 -0.052 0.000 1.142 20 E HN 0.445 nan 8.360 nan 0.000 0.408 21 V N 3.903 123.782 119.914 -0.058 0.000 2.628 21 V HA 0.396 4.581 4.120 0.110 0.000 0.306 21 V C -0.639 175.459 176.094 0.006 0.000 1.045 21 V CA -0.687 61.580 62.300 -0.055 0.000 0.905 21 V CB 1.953 33.727 31.823 -0.083 0.000 0.997 21 V HN 0.765 nan 8.190 nan 0.000 0.436 22 E N 3.250 123.480 120.200 0.049 0.000 2.222 22 E HA 0.603 5.019 4.350 0.110 0.000 0.267 22 E C -1.670 174.968 176.600 0.064 0.000 0.884 22 E CA -0.819 55.627 56.400 0.077 0.000 0.764 22 E CB 2.573 32.337 29.700 0.107 0.000 1.169 22 E HN 0.311 nan 8.360 nan 0.000 0.413 23 L N 1.965 123.238 121.223 0.084 0.000 2.322 23 L HA 0.374 4.780 4.340 0.110 0.000 0.281 23 L C -0.400 176.572 176.870 0.170 0.000 1.014 23 L CA -0.170 54.715 54.840 0.075 0.000 0.815 23 L CB 2.064 44.141 42.059 0.030 0.000 1.247 23 L HN 0.474 nan 8.230 nan 0.000 0.421 24 T N 1.861 116.484 114.554 0.115 0.000 2.794 24 T HA 0.716 5.132 4.350 0.110 0.000 0.280 24 T C 0.067 174.852 174.700 0.141 0.000 0.987 24 T CA -0.537 61.634 62.100 0.119 0.000 0.993 24 T CB 1.330 70.225 68.868 0.044 0.000 0.939 24 T HN 0.745 nan 8.240 nan 0.000 0.449 25 T N -0.963 113.711 114.554 0.200 0.000 2.742 25 T HA 0.400 4.816 4.350 0.110 0.000 0.282 25 T C 1.166 175.945 174.700 0.131 0.000 1.025 25 T CA -0.811 61.384 62.100 0.158 0.000 1.020 25 T CB 1.499 70.463 68.868 0.160 0.000 1.317 25 T HN 0.464 nan 8.240 nan 0.000 0.538 26 E N 0.329 120.584 120.200 0.093 0.000 2.333 26 E HA -0.106 4.310 4.350 0.110 0.000 0.198 26 E C 0.967 177.622 176.600 0.092 0.000 1.007 26 E CA 0.828 57.269 56.400 0.068 0.000 0.845 26 E CB -0.132 29.593 29.700 0.042 0.000 0.766 26 E HN 0.472 nan 8.360 nan 0.000 0.507 27 K N 0.710 121.212 120.400 0.170 0.000 2.393 27 K HA 0.226 4.612 4.320 0.110 0.000 0.193 27 K C 0.960 177.691 176.600 0.218 0.000 1.026 27 K CA 0.742 57.166 56.287 0.229 0.000 1.064 27 K CB 0.965 33.650 32.500 0.308 0.000 0.833 27 K HN 0.332 nan 8.250 nan 0.000 0.521 28 G N -0.240 108.638 108.800 0.128 0.000 2.293 28 G HA2 -0.088 3.938 3.960 0.110 0.000 0.282 28 G HA3 -0.088 3.938 3.960 0.110 0.000 0.282 28 G C -1.603 173.085 174.900 -0.353 0.000 1.299 28 G CA -0.768 44.219 45.100 -0.188 0.000 1.018 28 G HN -0.145 nan 8.290 nan 0.000 0.478 29 V N 0.736 120.289 119.914 -0.602 0.000 2.398 29 V HA 0.700 4.886 4.120 0.110 0.000 0.286 29 V C -0.774 174.870 176.094 -0.750 0.000 1.026 29 V CA -0.366 61.672 62.300 -0.435 0.000 0.868 29 V CB 0.910 32.604 31.823 -0.214 0.000 0.982 29 V HN 0.564 nan 8.190 nan 0.000 0.443 30 F N 4.071 124.023 119.950 0.004 0.000 2.467 30 F HA 0.664 5.257 4.527 0.110 0.000 0.336 30 F C 0.252 176.059 175.800 0.012 0.000 1.123 30 F CA -0.644 57.362 58.000 0.011 0.000 0.964 30 F CB 1.459 40.465 39.000 0.010 0.000 1.136 30 F HN 0.346 nan 8.300 nan 0.000 0.447 31 R N 1.808 122.393 120.500 0.141 0.000 2.494 31 R HA 0.778 5.183 4.340 0.110 0.000 0.305 31 R C -1.273 175.085 176.300 0.097 0.000 0.959 31 R CA -0.304 55.849 56.100 0.089 0.000 0.864 31 R CB 1.540 31.868 30.300 0.046 0.000 1.159 31 R HN 0.727 nan 8.270 nan 0.000 0.446 32 S N 4.368 120.100 115.700 0.055 0.000 2.536 32 S HA 0.577 5.113 4.470 0.110 0.000 0.287 32 S C -0.826 173.767 174.600 -0.011 0.000 1.101 32 S CA -0.666 57.551 58.200 0.027 0.000 0.950 32 S CB 1.385 64.575 63.200 -0.017 0.000 1.056 32 S HN 0.524 nan 8.310 nan 0.000 0.481 33 I N 1.831 122.394 120.570 -0.012 0.000 2.509 33 I HA 0.453 4.689 4.170 0.110 0.000 0.293 33 I C -0.676 175.413 176.117 -0.047 0.000 1.020 33 I CA -1.166 60.116 61.300 -0.030 0.000 1.088 33 I CB 1.877 39.871 38.000 -0.009 0.000 1.267 33 I HN 0.230 nan 8.210 nan 0.000 0.430 34 V N 7.014 126.888 119.914 -0.067 0.000 2.530 34 V HA 0.275 4.461 4.120 0.110 0.000 0.282 34 V C -1.871 174.189 176.094 -0.056 0.000 1.048 34 V CA -1.175 61.083 62.300 -0.070 0.000 0.997 34 V CB 0.750 32.522 31.823 -0.084 0.000 0.987 34 V HN 0.610 nan 8.190 nan 0.000 0.477 35 P HA 0.374 nan 4.420 nan 0.000 0.281 35 P C -0.836 176.437 177.300 -0.045 0.000 1.281 35 P CA -0.613 62.468 63.100 -0.032 0.000 0.811 35 P CB 1.540 33.236 31.700 -0.007 0.000 1.154 36 S N -0.761 114.909 115.700 -0.050 0.000 2.619 36 S HA 0.629 5.165 4.470 0.110 0.000 0.280 36 S C -0.184 174.385 174.600 -0.053 0.000 1.150 36 S CA -0.627 57.542 58.200 -0.051 0.000 0.978 36 S CB 0.341 63.507 63.200 -0.057 0.000 1.041 36 S HN 0.625 nan 8.310 nan 0.000 0.485 37 G N 1.962 110.740 108.800 -0.036 0.000 2.562 37 G HA2 0.618 4.644 3.960 0.110 0.000 0.275 37 G HA3 0.618 4.644 3.960 0.110 0.000 0.275 37 G C 0.724 175.622 174.900 -0.004 0.000 1.196 37 G CA -0.066 45.018 45.100 -0.026 0.000 0.908 37 G HN 1.049 nan 8.290 nan 0.000 0.524 38 A N -0.231 122.611 122.820 0.036 0.000 2.011 38 A HA 0.335 4.721 4.320 0.110 0.000 0.204 38 A C 1.724 179.359 177.584 0.085 0.000 1.520 38 A CA 1.064 53.145 52.037 0.073 0.000 0.819 38 A CB -0.367 18.704 19.000 0.118 0.000 1.087 38 A HN 1.196 nan 8.150 nan 0.000 0.526 39 S N 2.318 118.089 115.700 0.119 0.000 4.139 39 S HA 0.352 4.888 4.470 0.110 0.000 0.215 39 S C 0.143 174.754 174.600 0.018 0.000 1.390 39 S CA 0.133 58.361 58.200 0.048 0.000 0.885 39 S CB -1.161 62.046 63.200 0.011 0.000 1.560 39 S HN 0.582 nan 8.310 nan 0.000 0.449 40 T N 0.246 114.805 114.554 0.008 0.000 2.817 40 T HA 0.597 5.013 4.350 0.110 0.000 0.293 40 T C 0.743 175.428 174.700 -0.027 0.000 0.964 40 T CA -0.582 61.515 62.100 -0.005 0.000 1.085 40 T CB 1.065 69.930 68.868 -0.006 0.000 0.921 40 T HN 0.550 nan 8.240 nan 0.000 0.502 41 G N 1.446 110.231 108.800 -0.025 0.000 2.491 41 G HA2 0.333 4.359 3.960 0.110 0.000 0.242 41 G HA3 0.333 4.359 3.960 0.110 0.000 0.242 41 G C 1.267 176.117 174.900 -0.083 0.000 1.266 41 G CA -0.372 44.701 45.100 -0.046 0.000 0.844 41 G HN 1.200 nan 8.290 nan 0.000 0.571 42 V N -0.405 119.404 119.914 -0.175 0.000 2.568 42 V HA -0.180 4.006 4.120 0.110 0.000 0.253 42 V C 1.768 177.685 176.094 -0.295 0.000 1.072 42 V CA 1.823 63.966 62.300 -0.261 0.000 1.084 42 V CB -0.855 30.757 31.823 -0.352 0.000 0.676 42 V HN 0.733 nan 8.190 nan 0.000 0.469 43 H N 0.602 119.669 119.070 -0.005 0.000 2.547 43 H HA 0.326 4.948 4.556 0.110 0.000 0.266 43 H C 0.799 176.124 175.328 -0.004 0.000 0.988 43 H CA 0.167 56.215 56.048 -0.000 0.000 1.147 43 H CB -0.052 29.713 29.762 0.005 0.000 1.365 43 H HN 0.667 nan 8.280 nan 0.000 0.589 44 E N 0.877 121.111 120.200 0.056 0.000 2.404 44 E HA 0.312 4.727 4.350 0.110 0.000 0.261 44 E C 0.332 176.948 176.600 0.026 0.000 1.074 44 E CA -0.354 56.068 56.400 0.036 0.000 0.917 44 E CB 1.083 30.790 29.700 0.011 0.000 0.965 44 E HN 0.222 nan 8.360 nan 0.000 0.433 45 A N 2.223 125.054 122.820 0.018 0.000 2.466 45 A HA 0.053 4.438 4.320 0.110 0.000 0.238 45 A C -0.064 177.521 177.584 0.000 0.000 1.074 45 A CA -0.331 51.712 52.037 0.009 0.000 0.774 45 A CB 0.124 19.125 19.000 0.002 0.000 1.015 45 A HN 0.552 nan 8.150 nan 0.000 0.498 46 L N 1.128 122.350 121.223 -0.002 0.000 2.534 46 L HA 0.122 4.528 4.340 0.110 0.000 0.271 46 L C 0.648 177.510 176.870 -0.013 0.000 1.178 46 L CA 0.557 55.393 54.840 -0.006 0.000 0.907 46 L CB 0.210 42.267 42.059 -0.004 0.000 1.164 46 L HN 0.749 nan 8.230 nan 0.000 0.482 47 E N 6.562 126.753 120.200 -0.015 0.000 2.046 47 E HA 0.166 4.582 4.350 0.110 0.000 0.279 47 E C -0.490 176.098 176.600 -0.020 0.000 0.989 47 E CA -0.601 55.784 56.400 -0.024 0.000 0.798 47 E CB 0.838 30.521 29.700 -0.029 0.000 1.086 47 E HN 0.758 nan 8.360 nan 0.000 0.399 48 M N 5.487 125.076 119.600 -0.018 0.000 2.251 48 M HA 0.172 4.717 4.480 0.110 0.000 0.346 48 M C -0.813 175.481 176.300 -0.009 0.000 1.499 48 M CA -0.011 55.289 55.300 0.000 0.000 1.128 48 M CB 0.217 32.825 32.600 0.013 0.000 1.809 48 M HN 0.343 nan 8.290 nan 0.000 0.464 49 R N 3.438 123.941 120.500 0.004 0.000 2.664 49 R HA 0.254 4.660 4.340 0.110 0.000 0.286 49 R C 0.103 176.409 176.300 0.009 0.000 0.967 49 R CA -0.642 55.447 56.100 -0.018 0.000 0.933 49 R CB 1.201 31.492 30.300 -0.014 0.000 1.146 49 R HN 0.700 nan 8.270 nan 0.000 0.468 50 D N 0.818 121.179 120.400 -0.065 0.000 2.219 50 D HA -0.042 4.664 4.640 0.110 0.000 0.205 50 D C 1.094 177.397 176.300 0.005 0.000 0.970 50 D CA 1.490 55.413 54.000 -0.128 0.000 0.851 50 D CB 0.084 40.716 40.800 -0.280 0.000 0.943 50 D HN 0.914 nan 8.370 nan 0.000 0.488 51 G N 1.381 110.197 108.800 0.026 0.000 2.187 51 G HA2 -0.290 3.736 3.960 0.110 0.000 0.261 51 G HA3 -0.290 3.736 3.960 0.110 0.000 0.261 51 G C -0.015 174.914 174.900 0.049 0.000 1.000 51 G CA 0.434 45.561 45.100 0.045 0.000 0.718 51 G HN 0.368 nan 8.290 nan 0.000 0.519 52 D N 0.389 120.818 120.400 0.048 0.000 2.422 52 D HA 0.328 5.033 4.640 0.110 0.000 0.227 52 D C 1.711 178.043 176.300 0.053 0.000 1.190 52 D CA -0.607 53.423 54.000 0.049 0.000 0.905 52 D CB 0.484 41.312 40.800 0.047 0.000 1.034 52 D HN 0.084 nan 8.370 nan 0.000 0.507 53 K N 1.455 121.880 120.400 0.042 0.000 2.360 53 K HA -0.119 4.267 4.320 0.110 0.000 0.201 53 K C 1.637 178.252 176.600 0.026 0.000 1.046 53 K CA 0.598 56.908 56.287 0.038 0.000 0.940 53 K CB -0.549 31.969 32.500 0.031 0.000 0.748 53 K HN 0.426 nan 8.250 nan 0.000 0.465 54 S N -0.023 115.684 115.700 0.013 0.000 2.603 54 S HA 0.050 4.586 4.470 0.110 0.000 0.220 54 S C 0.311 174.881 174.600 -0.050 0.000 0.967 54 S CA -0.129 58.062 58.200 -0.015 0.000 0.920 54 S CB 0.041 63.230 63.200 -0.019 0.000 0.773 54 S HN 0.141 nan 8.310 nan 0.000 0.529 55 K N 0.340 120.727 120.400 -0.023 0.000 2.482 55 K HA 0.239 4.625 4.320 0.110 0.000 0.251 55 K C -0.886 175.781 176.600 0.111 0.000 0.936 55 K CA -0.783 55.440 56.287 -0.108 0.000 0.791 55 K CB 0.984 33.396 32.500 -0.147 0.000 1.213 55 K HN 0.157 nan 8.250 nan 0.000 0.428 56 W N 4.052 125.365 121.300 0.022 0.000 5.692 56 W HA -0.275 4.451 4.660 0.110 0.000 0.371 56 W C -0.155 176.376 176.519 0.021 0.000 1.354 56 W CA 0.564 57.929 57.345 0.034 0.000 0.955 56 W CB -1.661 27.810 29.460 0.018 0.000 2.465 56 W HN 0.838 nan 8.180 nan 0.000 1.554 57 M N -1.838 117.864 119.600 0.171 0.000 2.751 57 M HA -0.250 4.296 4.480 0.110 0.000 0.199 57 M C 1.356 177.721 176.300 0.107 0.000 0.550 57 M CA 2.228 57.597 55.300 0.115 0.000 0.640 57 M CB -2.621 30.045 32.600 0.111 0.000 2.351 57 M HN 0.955 nan 8.290 nan 0.000 0.613 58 G N -0.194 108.680 108.800 0.122 0.000 2.179 58 G HA2 -0.318 3.708 3.960 0.110 0.000 0.260 58 G HA3 -0.318 3.708 3.960 0.110 0.000 0.260 58 G C 0.618 175.568 174.900 0.084 0.000 0.977 58 G CA 0.705 45.861 45.100 0.093 0.000 0.641 58 G HN 0.567 nan 8.290 nan 0.000 0.533 59 K N 0.818 121.285 120.400 0.112 0.000 2.570 59 K HA 0.387 4.773 4.320 0.110 0.000 0.210 59 K C 1.433 177.978 176.600 -0.092 0.000 1.048 59 K CA 0.122 56.422 56.287 0.021 0.000 1.167 59 K CB 0.768 33.277 32.500 0.016 0.000 0.892 59 K HN 0.376 nan 8.250 nan 0.000 0.480 60 G N 0.614 109.393 108.800 -0.036 0.000 2.606 60 G HA2 0.220 4.246 3.960 0.110 0.000 0.252 60 G HA3 0.220 4.246 3.960 0.110 0.000 0.252 60 G C 0.549 175.260 174.900 -0.314 0.000 1.206 60 G CA -0.479 44.433 45.100 -0.313 0.000 0.861 60 G HN 0.114 nan 8.290 nan 0.000 0.561 61 V N -0.461 119.194 119.914 -0.432 0.000 2.909 61 V HA 0.317 4.503 4.120 0.110 0.000 0.362 61 V C 1.573 177.521 176.094 -0.245 0.000 1.356 61 V CA -0.221 61.904 62.300 -0.291 0.000 1.195 61 V CB -0.472 31.177 31.823 -0.289 0.000 1.256 61 V HN 0.615 nan 8.190 nan 0.000 0.567 62 L N -0.390 120.681 121.223 -0.254 0.000 2.083 62 L HA -0.099 4.307 4.340 0.110 0.000 0.209 62 L C 2.654 179.496 176.870 -0.047 0.000 1.083 62 L CA 2.314 57.062 54.840 -0.153 0.000 0.752 62 L CB -0.728 41.270 42.059 -0.103 0.000 0.899 62 L HN 0.516 nan 8.230 nan 0.000 0.433 63 H N -0.542 118.499 119.070 -0.049 0.000 2.321 63 H HA -0.125 4.496 4.556 0.109 0.000 0.300 63 H C 2.383 177.678 175.328 -0.055 0.000 1.087 63 H CA 0.850 56.875 56.048 -0.039 0.000 1.319 63 H CB 0.064 29.810 29.762 -0.026 0.000 1.379 63 H HN 0.383 nan 8.280 nan 0.000 0.501 64 A N 0.646 123.502 122.820 0.059 0.000 1.908 64 A HA -0.153 4.233 4.320 0.110 0.000 0.218 64 A C 2.610 180.164 177.584 -0.050 0.000 1.181 64 A CA 1.571 53.599 52.037 -0.013 0.000 0.627 64 A CB -0.878 18.090 19.000 -0.055 0.000 0.818 64 A HN 0.222 nan 8.150 nan 0.000 0.445 65 V N 0.151 120.014 119.914 -0.085 0.000 2.332 65 V HA -0.275 3.910 4.120 0.110 0.000 0.248 65 V C 2.567 178.603 176.094 -0.096 0.000 1.055 65 V CA 2.404 64.628 62.300 -0.127 0.000 1.038 65 V CB -0.565 31.158 31.823 -0.167 0.000 0.651 65 V HN 0.614 nan 8.190 nan 0.000 0.450 66 K N 0.009 120.388 120.400 -0.035 0.000 2.057 66 K HA -0.196 4.190 4.320 0.110 0.000 0.207 66 K C 1.945 178.541 176.600 -0.006 0.000 1.049 66 K CA 1.947 58.231 56.287 -0.004 0.000 0.931 66 K CB -0.254 32.276 32.500 0.050 0.000 0.714 66 K HN 0.604 nan 8.250 nan 0.000 0.440 67 N N -0.181 118.516 118.700 -0.005 0.000 2.166 67 N HA -0.158 4.647 4.740 0.110 0.000 0.186 67 N C 1.749 177.254 175.510 -0.008 0.000 1.019 67 N CA 1.053 54.100 53.050 -0.006 0.000 0.856 67 N CB 0.077 38.559 38.487 -0.008 0.000 0.993 67 N HN -0.052 nan 8.380 nan 0.000 0.426 68 V N 1.743 121.635 119.914 -0.037 0.000 2.261 68 V HA -0.212 3.973 4.120 0.110 0.000 0.246 68 V C 1.817 177.891 176.094 -0.032 0.000 1.047 68 V CA 1.530 63.802 62.300 -0.046 0.000 1.015 68 V CB -0.520 31.243 31.823 -0.100 0.000 0.642 68 V HN 0.374 nan 8.190 nan 0.000 0.446 69 N N 0.372 119.039 118.700 -0.055 0.000 2.142 69 N HA -0.132 4.674 4.740 0.110 0.000 0.186 69 N C 1.404 176.931 175.510 0.027 0.000 1.023 69 N CA 1.660 54.697 53.050 -0.021 0.000 0.852 69 N CB -0.295 38.162 38.487 -0.051 0.000 0.998 69 N HN 0.501 nan 8.380 nan 0.000 0.424 70 D N -0.840 119.574 120.400 0.022 0.000 2.392 70 D HA 0.108 4.814 4.640 0.110 0.000 0.206 70 D C 1.729 178.054 176.300 0.042 0.000 1.046 70 D CA 0.202 54.224 54.000 0.035 0.000 0.865 70 D CB 0.626 41.442 40.800 0.027 0.000 0.969 70 D HN 0.038 nan 8.370 nan 0.000 0.509 71 V N 0.331 120.271 119.914 0.043 0.000 2.840 71 V HA 0.090 4.276 4.120 0.110 0.000 0.234 71 V C 2.341 178.494 176.094 0.100 0.000 1.159 71 V CA 0.129 62.462 62.300 0.054 0.000 1.194 71 V CB 0.052 31.892 31.823 0.028 0.000 0.971 71 V HN 0.001 nan 8.190 nan 0.000 0.494 72 I N 1.108 121.743 120.570 0.108 0.000 2.163 72 I HA -0.181 4.055 4.170 0.110 0.000 0.240 72 I C 2.793 179.053 176.117 0.239 0.000 1.081 72 I CA 1.532 62.954 61.300 0.203 0.000 1.353 72 I CB -0.688 37.403 38.000 0.152 0.000 1.054 72 I HN 0.309 nan 8.210 nan 0.000 0.407 73 A N 1.980 124.878 122.820 0.130 0.000 1.863 73 A HA -0.203 4.183 4.320 0.110 0.000 0.218 73 A C 0.184 177.864 177.584 0.160 0.000 1.233 73 A CA 2.552 54.658 52.037 0.115 0.000 0.655 73 A CB -2.319 16.724 19.000 0.072 0.000 0.839 73 A HN 0.296 nan 8.150 nan 0.000 0.454 74 P HA -0.174 nan 4.420 nan 0.000 0.215 74 P C 1.681 179.068 177.300 0.144 0.000 1.157 74 P CA 2.300 65.471 63.100 0.118 0.000 0.874 74 P CB -0.343 31.414 31.700 0.094 0.000 0.790 75 A N -0.933 122.006 122.820 0.198 0.000 1.883 75 A HA -0.214 4.172 4.320 0.110 0.000 0.217 75 A C 2.222 179.945 177.584 0.232 0.000 1.186 75 A CA 1.661 53.863 52.037 0.275 0.000 0.624 75 A CB -1.873 17.358 19.000 0.385 0.000 0.822 75 A HN 0.132 nan 8.150 nan 0.000 0.444 76 F N 0.510 120.481 119.950 0.036 0.000 2.102 76 F HA -0.163 4.430 4.527 0.109 0.000 0.298 76 F C 2.360 177.998 175.800 -0.270 0.000 1.105 76 F CA 2.009 59.793 58.000 -0.360 0.000 1.239 76 F CB -0.292 38.607 39.000 -0.168 0.000 0.991 76 F HN 0.032 nan 8.300 nan 0.000 0.474 77 V N 0.369 120.405 119.914 0.203 0.000 2.407 77 V HA -0.324 3.862 4.120 0.110 0.000 0.248 77 V C 2.406 178.503 176.094 0.005 0.000 1.055 77 V CA 2.258 64.626 62.300 0.115 0.000 1.049 77 V CB -0.711 31.178 31.823 0.110 0.000 0.662 77 V HN 0.298 nan 8.190 nan 0.000 0.455 78 K N 0.345 120.748 120.400 0.005 0.000 2.057 78 K HA -0.135 4.251 4.320 0.110 0.000 0.206 78 K C 2.177 178.736 176.600 -0.067 0.000 1.050 78 K CA 1.410 57.692 56.287 -0.008 0.000 0.935 78 K CB -0.375 32.143 32.500 0.031 0.000 0.715 78 K HN 0.417 nan 8.250 nan 0.000 0.439 79 A N 1.503 124.227 122.820 -0.160 0.000 2.024 79 A HA -0.214 4.171 4.320 0.110 0.000 0.220 79 A C 0.735 178.174 177.584 -0.243 0.000 1.164 79 A CA 1.479 53.367 52.037 -0.248 0.000 0.643 79 A CB -0.751 17.894 19.000 -0.590 0.000 0.806 79 A HN 0.726 nan 8.150 nan 0.000 0.451 80 N N -1.342 117.220 118.700 -0.230 0.000 2.671 80 N HA -0.148 4.657 4.740 0.110 0.000 0.261 80 N C -0.592 174.799 175.510 -0.198 0.000 1.053 80 N CA 0.714 53.669 53.050 -0.159 0.000 0.732 80 N CB -1.808 36.627 38.487 -0.088 0.000 0.887 80 N HN 0.513 nan 8.380 nan 0.000 0.546 81 I N 0.037 120.420 120.570 -0.311 0.000 2.612 81 I HA 0.132 4.368 4.170 0.110 0.000 0.295 81 I C 0.821 176.854 176.117 -0.140 0.000 1.011 81 I CA -0.577 60.547 61.300 -0.294 0.000 1.326 81 I CB 0.651 38.313 38.000 -0.563 0.000 1.427 81 I HN 0.255 nan 8.210 nan 0.000 0.537 82 D N 3.748 124.093 120.400 -0.093 0.000 2.411 82 D HA 0.121 4.826 4.640 0.110 0.000 0.225 82 D C 1.008 177.299 176.300 -0.015 0.000 1.156 82 D CA -0.445 53.529 54.000 -0.043 0.000 0.874 82 D CB 1.228 42.011 40.800 -0.030 0.000 1.034 82 D HN 0.358 nan 8.370 nan 0.000 0.502 83 V N 2.734 122.648 119.914 -0.001 0.000 2.546 83 V HA -0.255 3.931 4.120 0.110 0.000 0.254 83 V C 1.860 177.970 176.094 0.028 0.000 1.076 83 V CA 1.333 63.647 62.300 0.023 0.000 1.087 83 V CB -0.727 31.088 31.823 -0.013 0.000 0.674 83 V HN 0.398 nan 8.190 nan 0.000 0.470 84 K N 0.565 120.970 120.400 0.008 0.000 2.209 84 K HA -0.090 4.296 4.320 0.110 0.000 0.204 84 K C 1.041 177.709 176.600 0.114 0.000 1.048 84 K CA 1.195 57.521 56.287 0.065 0.000 0.940 84 K CB -0.243 32.277 32.500 0.032 0.000 0.729 84 K HN 0.510 nan 8.250 nan 0.000 0.451 85 D N 1.184 121.621 120.400 0.061 0.000 2.522 85 D HA -0.018 4.688 4.640 0.110 0.000 0.218 85 D C 0.867 177.204 176.300 0.062 0.000 1.149 85 D CA 0.045 54.074 54.000 0.049 0.000 0.981 85 D CB 0.878 41.688 40.800 0.018 0.000 1.041 85 D HN -0.042 nan 8.370 nan 0.000 0.518 86 Q N 2.820 122.671 119.800 0.085 0.000 2.152 86 Q HA -0.195 4.211 4.340 0.110 0.000 0.206 86 Q C 1.531 177.573 176.000 0.070 0.000 0.985 86 Q CA 1.690 57.547 55.803 0.091 0.000 0.863 86 Q CB 0.195 28.987 28.738 0.091 0.000 0.904 86 Q HN 0.346 nan 8.270 nan 0.000 0.422 87 K N -0.798 119.631 120.400 0.047 0.000 2.057 87 K HA -0.113 4.272 4.320 0.110 0.000 0.207 87 K C 2.021 178.648 176.600 0.045 0.000 1.049 87 K CA 1.140 57.450 56.287 0.039 0.000 0.931 87 K CB -0.267 32.246 32.500 0.022 0.000 0.714 87 K HN 0.299 nan 8.250 nan 0.000 0.440 88 A N 0.914 123.757 122.820 0.037 0.000 1.902 88 A HA -0.122 4.264 4.320 0.110 0.000 0.217 88 A C 2.346 179.962 177.584 0.053 0.000 1.181 88 A CA 1.362 53.418 52.037 0.031 0.000 0.623 88 A CB -0.657 18.343 19.000 -0.000 0.000 0.818 88 A HN 0.069 nan 8.150 nan 0.000 0.443 89 V N 0.834 120.784 119.914 0.060 0.000 2.255 89 V HA -0.281 3.905 4.120 0.110 0.000 0.247 89 V C 2.202 178.416 176.094 0.200 0.000 1.051 89 V CA 2.432 64.803 62.300 0.119 0.000 1.018 89 V CB -0.789 31.140 31.823 0.176 0.000 0.641 89 V HN 0.532 nan 8.190 nan 0.000 0.445 90 D N -0.398 120.087 120.400 0.142 0.000 2.144 90 D HA -0.148 4.558 4.640 0.110 0.000 0.200 90 D C 1.911 178.276 176.300 0.109 0.000 0.978 90 D CA 1.212 55.287 54.000 0.124 0.000 0.833 90 D CB -0.356 40.491 40.800 0.078 0.000 0.961 90 D HN 0.411 nan 8.370 nan 0.000 0.470 91 D N 0.050 120.506 120.400 0.093 0.000 2.104 91 D HA -0.156 4.550 4.640 0.110 0.000 0.194 91 D C 1.806 178.148 176.300 0.070 0.000 0.994 91 D CA 0.456 54.493 54.000 0.062 0.000 0.830 91 D CB -0.474 40.357 40.800 0.051 0.000 0.959 91 D HN 0.196 nan 8.370 nan 0.000 0.452 92 F N 1.100 121.038 119.950 -0.020 0.000 2.102 92 F HA -0.148 4.445 4.527 0.109 0.000 0.298 92 F C 2.104 177.914 175.800 0.017 0.000 1.105 92 F CA 1.214 59.194 58.000 -0.034 0.000 1.239 92 F CB -0.275 38.653 39.000 -0.119 0.000 0.991 92 F HN -0.095 nan 8.300 nan 0.000 0.474 93 L N -0.100 121.264 121.223 0.234 0.000 2.027 93 L HA -0.212 4.194 4.340 0.110 0.000 0.206 93 L C 2.506 179.365 176.870 -0.019 0.000 1.074 93 L CA 1.497 56.427 54.840 0.150 0.000 0.745 93 L CB -0.752 41.448 42.059 0.234 0.000 0.898 93 L HN 0.152 nan 8.230 nan 0.000 0.433 94 I N -0.540 120.028 120.570 -0.004 0.000 2.208 94 I HA -0.311 3.925 4.170 0.110 0.000 0.245 94 I C 2.591 178.659 176.117 -0.082 0.000 1.097 94 I CA 1.309 62.590 61.300 -0.032 0.000 1.363 94 I CB -0.218 37.773 38.000 -0.014 0.000 1.051 94 I HN 0.189 nan 8.210 nan 0.000 0.413 95 S N 0.531 116.154 115.700 -0.128 0.000 2.382 95 S HA -0.163 4.373 4.470 0.110 0.000 0.228 95 S C 1.912 176.382 174.600 -0.217 0.000 1.027 95 S CA 1.070 59.170 58.200 -0.168 0.000 0.991 95 S CB -0.378 62.711 63.200 -0.186 0.000 0.823 95 S HN 0.281 nan 8.310 nan 0.000 0.469 96 L N 1.985 123.021 121.223 -0.313 0.000 2.131 96 L HA -0.085 4.321 4.340 0.110 0.000 0.210 96 L C 2.073 178.858 176.870 -0.141 0.000 1.092 96 L CA 1.676 56.346 54.840 -0.285 0.000 0.759 96 L CB -0.394 41.446 42.059 -0.365 0.000 0.903 96 L HN 0.306 nan 8.230 nan 0.000 0.435 97 D N -1.011 119.328 120.400 -0.102 0.000 2.149 97 D HA -0.086 4.620 4.640 0.110 0.000 0.206 97 D C 1.563 177.828 176.300 -0.058 0.000 0.967 97 D CA 1.103 55.066 54.000 -0.062 0.000 0.848 97 D CB 0.265 41.039 40.800 -0.042 0.000 0.998 97 D HN 0.392 nan 8.370 nan 0.000 0.474 98 G N 1.166 109.928 108.800 -0.062 0.000 2.168 98 G HA2 -0.255 3.771 3.960 0.110 0.000 0.257 98 G HA3 -0.255 3.771 3.960 0.110 0.000 0.257 98 G C 0.460 175.338 174.900 -0.037 0.000 0.997 98 G CA 1.198 46.266 45.100 -0.053 0.000 0.708 98 G HN 0.677 nan 8.290 nan 0.000 0.520 99 T N -4.110 110.425 114.554 -0.032 0.000 2.908 99 T HA 0.827 5.242 4.350 0.110 0.000 0.290 99 T C 1.349 176.038 174.700 -0.018 0.000 1.034 99 T CA 0.238 62.325 62.100 -0.022 0.000 1.010 99 T CB 2.001 70.858 68.868 -0.019 0.000 1.068 99 T HN 1.281 nan 8.240 nan 0.000 0.481 100 A N 1.918 124.730 122.820 -0.013 0.000 1.902 100 A HA -0.048 4.338 4.320 0.110 0.000 0.217 100 A C 1.886 179.468 177.584 -0.004 0.000 1.181 100 A CA 1.592 53.623 52.037 -0.009 0.000 0.623 100 A CB -1.162 17.835 19.000 -0.005 0.000 0.818 100 A HN 1.019 nan 8.150 nan 0.000 0.443 101 N N -1.773 116.927 118.700 0.000 0.000 2.268 101 N HA 0.136 4.942 4.740 0.110 0.000 0.204 101 N C -0.183 175.326 175.510 -0.002 0.000 1.124 101 N CA 0.167 53.220 53.050 0.005 0.000 0.838 101 N CB -0.069 38.426 38.487 0.014 0.000 0.994 101 N HN 0.291 nan 8.380 nan 0.000 0.489 102 K N 0.117 120.512 120.400 -0.008 0.000 3.035 102 K HA -0.180 4.206 4.320 0.110 0.000 0.262 102 K C 0.552 177.145 176.600 -0.012 0.000 1.024 102 K CA 0.700 56.980 56.287 -0.012 0.000 0.748 102 K CB -1.816 30.678 32.500 -0.011 0.000 1.247 102 K HN 0.589 nan 8.250 nan 0.000 0.482 103 S N -0.758 114.935 115.700 -0.011 0.000 2.527 103 S HA -0.016 4.520 4.470 0.110 0.000 0.222 103 S C 1.602 176.192 174.600 -0.016 0.000 0.985 103 S CA 0.181 58.375 58.200 -0.011 0.000 0.921 103 S CB 0.348 63.543 63.200 -0.007 0.000 0.772 103 S HN 0.335 nan 8.310 nan 0.000 0.529 104 K N 1.276 121.664 120.400 -0.021 0.000 2.021 104 K HA 0.205 4.591 4.320 0.110 0.000 0.205 104 K C 1.766 178.350 176.600 -0.027 0.000 1.047 104 K CA 1.085 57.356 56.287 -0.027 0.000 0.943 104 K CB -0.214 32.268 32.500 -0.031 0.000 0.725 104 K HN 0.413 nan 8.250 nan 0.000 0.439 105 L N -0.673 120.536 121.223 -0.022 0.000 2.408 105 L HA 0.192 4.598 4.340 0.110 0.000 0.215 105 L C 0.609 177.470 176.870 -0.015 0.000 1.081 105 L CA 0.261 55.090 54.840 -0.018 0.000 0.840 105 L CB 0.293 42.344 42.059 -0.013 0.000 1.002 105 L HN 0.377 nan 8.230 nan 0.000 0.468 106 G N -0.495 108.296 108.800 -0.015 0.000 2.907 106 G HA2 -0.061 3.965 3.960 0.110 0.000 0.686 106 G HA3 -0.061 3.965 3.960 0.110 0.000 0.686 106 G C 0.515 175.403 174.900 -0.020 0.000 1.115 106 G CA -0.336 44.754 45.100 -0.016 0.000 0.760 106 G HN 0.139 nan 8.290 nan 0.000 0.620 107 A N 1.650 124.458 122.820 -0.021 0.000 1.978 107 A HA -0.094 4.292 4.320 0.110 0.000 0.220 107 A C 2.208 179.770 177.584 -0.036 0.000 1.170 107 A CA 2.288 54.311 52.037 -0.024 0.000 0.636 107 A CB -0.396 18.591 19.000 -0.021 0.000 0.810 107 A HN 1.712 nan 8.150 nan 0.000 0.448 108 N N 0.153 118.827 118.700 -0.043 0.000 2.521 108 N HA 0.180 4.986 4.740 0.110 0.000 0.188 108 N C 1.132 176.602 175.510 -0.066 0.000 1.146 108 N CA 1.181 54.194 53.050 -0.060 0.000 0.893 108 N CB -0.316 38.129 38.487 -0.071 0.000 0.975 108 N HN 0.382 nan 8.380 nan 0.000 0.451 109 A N 0.682 123.471 122.820 -0.050 0.000 1.973 109 A HA 0.306 4.691 4.320 0.110 0.000 0.210 109 A C 2.191 179.750 177.584 -0.041 0.000 1.200 109 A CA 0.031 52.038 52.037 -0.051 0.000 0.707 109 A CB -0.237 18.742 19.000 -0.034 0.000 0.862 109 A HN 0.171 nan 8.150 nan 0.000 0.461 110 I N -0.527 120.027 120.570 -0.026 0.000 2.233 110 I HA -0.183 4.052 4.170 0.110 0.000 0.243 110 I C 2.390 178.490 176.117 -0.028 0.000 1.093 110 I CA 0.943 62.238 61.300 -0.008 0.000 1.380 110 I CB -0.207 37.796 38.000 0.005 0.000 1.067 110 I HN 0.371 nan 8.210 nan 0.000 0.413 111 L N 1.280 122.474 121.223 -0.049 0.000 1.997 111 L HA -0.198 4.208 4.340 0.110 0.000 0.216 111 L C 2.373 179.179 176.870 -0.106 0.000 1.074 111 L CA 2.470 57.263 54.840 -0.078 0.000 0.763 111 L CB -1.288 40.718 42.059 -0.088 0.000 0.890 111 L HN 0.247 nan 8.230 nan 0.000 0.434 112 G N -1.525 107.214 108.800 -0.102 0.000 2.450 112 G HA2 -0.195 3.831 3.960 0.110 0.000 0.220 112 G HA3 -0.195 3.831 3.960 0.110 0.000 0.220 112 G C 1.501 176.338 174.900 -0.104 0.000 1.130 112 G CA 1.062 46.096 45.100 -0.109 0.000 0.760 112 G HN 0.381 nan 8.290 nan 0.000 0.557 113 V N 0.659 120.511 119.914 -0.104 0.000 2.307 113 V HA -0.177 4.008 4.120 0.110 0.000 0.245 113 V C 2.960 179.001 176.094 -0.089 0.000 1.045 113 V CA 2.121 64.334 62.300 -0.146 0.000 1.024 113 V CB -0.599 31.116 31.823 -0.180 0.000 0.651 113 V HN 0.474 nan 8.190 nan 0.000 0.449 114 S N -0.150 115.528 115.700 -0.038 0.000 2.359 114 S HA -0.201 4.334 4.470 0.110 0.000 0.223 114 S C 1.944 176.520 174.600 -0.040 0.000 1.039 114 S CA 2.066 60.264 58.200 -0.004 0.000 1.042 114 S CB -0.372 62.822 63.200 -0.011 0.000 0.915 114 S HN 0.488 nan 8.310 nan 0.000 0.439 115 L N 0.891 122.029 121.223 -0.142 0.000 2.056 115 L HA -0.044 4.362 4.340 0.110 0.000 0.207 115 L C 2.960 179.808 176.870 -0.036 0.000 1.078 115 L CA 1.228 55.928 54.840 -0.234 0.000 0.749 115 L CB -0.780 40.988 42.059 -0.486 0.000 0.901 115 L HN 0.416 nan 8.230 nan 0.000 0.433 116 A N 0.169 122.970 122.820 -0.031 0.000 1.933 116 A HA -0.160 4.226 4.320 0.110 0.000 0.218 116 A C 2.539 180.128 177.584 0.007 0.000 1.175 116 A CA 1.677 53.733 52.037 0.032 0.000 0.628 116 A CB -0.631 18.382 19.000 0.022 0.000 0.814 116 A HN 0.407 nan 8.150 nan 0.000 0.444 117 A N 0.408 123.223 122.820 -0.009 0.000 1.933 117 A HA -0.112 4.273 4.320 0.110 0.000 0.218 117 A C 2.520 180.096 177.584 -0.013 0.000 1.175 117 A CA 2.351 54.386 52.037 -0.003 0.000 0.628 117 A CB -0.984 18.067 19.000 0.085 0.000 0.814 117 A HN 1.041 nan 8.150 nan 0.000 0.444 118 S N -0.119 115.630 115.700 0.080 0.000 2.382 118 S HA -0.184 4.351 4.470 0.110 0.000 0.228 118 S C 2.006 176.626 174.600 0.033 0.000 1.027 118 S CA 1.197 59.498 58.200 0.167 0.000 0.991 118 S CB -0.475 62.934 63.200 0.350 0.000 0.823 118 S HN 0.623 nan 8.310 nan 0.000 0.469 119 R N 1.328 121.846 120.500 0.030 0.000 2.092 119 R HA 0.114 4.520 4.340 0.110 0.000 0.231 119 R C 2.803 178.802 176.300 -0.502 0.000 1.119 119 R CA 1.181 57.243 56.100 -0.063 0.000 0.970 119 R CB -0.816 29.567 30.300 0.138 0.000 0.864 119 R HN 0.583 nan 8.270 nan 0.000 0.440 120 A N 1.456 123.840 122.820 -0.727 0.000 1.908 120 A HA -0.141 4.245 4.320 0.110 0.000 0.218 120 A C 2.387 179.567 177.584 -0.673 0.000 1.181 120 A CA 1.767 53.098 52.037 -1.176 0.000 0.627 120 A CB -0.593 18.007 19.000 -0.667 0.000 0.818 120 A HN 0.396 nan 8.150 nan 0.000 0.445 121 A N -0.168 122.369 122.820 -0.471 0.000 1.902 121 A HA 0.168 4.554 4.320 0.110 0.000 0.217 121 A C 2.511 179.732 177.584 -0.604 0.000 1.181 121 A CA 2.055 53.801 52.037 -0.485 0.000 0.623 121 A CB -1.035 17.645 19.000 -0.533 0.000 0.818 121 A HN 1.093 nan 8.150 nan 0.000 0.443 122 A N -0.112 122.317 122.820 -0.652 0.000 1.940 122 A HA 0.114 4.500 4.320 0.110 0.000 0.219 122 A C 2.485 179.915 177.584 -0.258 0.000 1.176 122 A CA 2.199 53.981 52.037 -0.425 0.000 0.631 122 A CB -0.958 17.907 19.000 -0.224 0.000 0.814 122 A HN 1.049 nan 8.150 nan 0.000 0.446 123 A N -0.406 122.249 122.820 -0.276 0.000 1.898 123 A HA -0.158 4.227 4.320 0.110 0.000 0.216 123 A C 2.032 179.549 177.584 -0.112 0.000 1.181 123 A CA 1.738 53.696 52.037 -0.133 0.000 0.620 123 A CB -0.556 18.402 19.000 -0.071 0.000 0.819 123 A HN 0.680 nan 8.150 nan 0.000 0.442 124 E N 0.127 120.220 120.200 -0.179 0.000 2.118 124 E HA -0.226 4.190 4.350 0.110 0.000 0.195 124 E C 1.661 178.207 176.600 -0.090 0.000 0.992 124 E CA 1.528 57.861 56.400 -0.113 0.000 0.804 124 E CB -0.107 29.518 29.700 -0.126 0.000 0.741 124 E HN 0.617 nan 8.360 nan 0.000 0.458 125 K N -0.017 120.308 120.400 -0.125 0.000 2.432 125 K HA 0.004 4.390 4.320 0.110 0.000 0.196 125 K C 0.299 176.865 176.600 -0.057 0.000 1.038 125 K CA 0.519 56.758 56.287 -0.080 0.000 0.986 125 K CB 0.051 32.504 32.500 -0.079 0.000 0.782 125 K HN 0.120 nan 8.250 nan 0.000 0.485 126 N N 0.045 118.708 118.700 -0.063 0.000 2.758 126 N HA -0.152 4.654 4.740 0.110 0.000 0.248 126 N C -1.226 174.254 175.510 -0.049 0.000 1.076 126 N CA 0.764 53.789 53.050 -0.041 0.000 0.696 126 N CB -0.838 37.636 38.487 -0.022 0.000 0.979 126 N HN 0.168 nan 8.380 nan 0.000 0.550 127 V N -3.933 115.935 119.914 -0.077 0.000 3.102 127 V HA 0.910 5.095 4.120 0.110 0.000 0.312 127 V C -2.398 173.599 176.094 -0.162 0.000 1.135 127 V CA -1.921 60.316 62.300 -0.104 0.000 1.022 127 V CB 2.192 33.966 31.823 -0.082 0.000 1.056 127 V HN -0.108 nan 8.190 nan 0.000 0.436 128 P HA 0.229 nan 4.420 nan 0.000 0.272 128 P C 0.710 177.772 177.300 -0.397 0.000 1.223 128 P CA -0.293 62.570 63.100 -0.394 0.000 0.784 128 P CB 0.926 32.183 31.700 -0.740 0.000 0.923 129 L N 3.717 124.811 121.223 -0.216 0.000 2.021 129 L HA -0.255 4.151 4.340 0.110 0.000 0.215 129 L C 2.445 179.259 176.870 -0.093 0.000 1.074 129 L CA 2.083 56.867 54.840 -0.093 0.000 0.760 129 L CB -1.912 40.120 42.059 -0.046 0.000 0.889 129 L HN 0.500 nan 8.230 nan 0.000 0.433 130 Y N -0.588 119.681 120.300 -0.052 0.000 2.207 130 Y HA -0.251 4.365 4.550 0.110 0.000 0.287 130 Y C 2.546 178.489 175.900 0.071 0.000 1.156 130 Y CA 1.809 59.885 58.100 -0.040 0.000 1.182 130 Y CB -1.178 37.226 38.460 -0.094 0.000 0.979 130 Y HN 0.272 nan 8.280 nan 0.000 0.521 131 K N -0.239 119.991 120.400 -0.283 0.000 2.057 131 K HA -0.265 4.121 4.320 0.110 0.000 0.206 131 K C 2.168 178.803 176.600 0.057 0.000 1.050 131 K CA 1.571 57.861 56.287 0.004 0.000 0.935 131 K CB -0.489 31.921 32.500 -0.151 0.000 0.715 131 K HN 0.521 nan 8.250 nan 0.000 0.439 132 H N 0.721 119.741 119.070 -0.082 0.000 2.387 132 H HA -0.046 4.577 4.556 0.111 0.000 0.299 132 H C 1.720 177.052 175.328 0.007 0.000 1.090 132 H CA 1.899 57.925 56.048 -0.037 0.000 1.332 132 H CB -0.125 29.604 29.762 -0.055 0.000 1.386 132 H HN 0.179 nan 8.280 nan 0.000 0.516 133 L N -0.522 120.670 121.223 -0.052 0.000 2.141 133 L HA -0.078 4.328 4.340 0.110 0.000 0.209 133 L C 2.797 179.645 176.870 -0.036 0.000 1.094 133 L CA 0.884 55.678 54.840 -0.077 0.000 0.763 133 L CB -0.649 41.400 42.059 -0.016 0.000 0.908 133 L HN 0.408 nan 8.230 nan 0.000 0.437 134 A N -0.024 122.819 122.820 0.037 0.000 1.930 134 A HA -0.202 4.184 4.320 0.110 0.000 0.217 134 A C 1.904 179.472 177.584 -0.027 0.000 1.175 134 A CA 1.750 53.811 52.037 0.039 0.000 0.627 134 A CB -0.409 18.648 19.000 0.093 0.000 0.815 134 A HN 0.328 nan 8.150 nan 0.000 0.443 135 D N 0.409 120.776 120.400 -0.054 0.000 2.092 135 D HA -0.143 4.563 4.640 0.110 0.000 0.193 135 D C 1.949 178.182 176.300 -0.112 0.000 0.994 135 D CA 1.265 55.220 54.000 -0.075 0.000 0.828 135 D CB -0.526 40.242 40.800 -0.053 0.000 0.963 135 D HN 0.440 nan 8.370 nan 0.000 0.450 136 L N 0.947 122.041 121.223 -0.216 0.000 2.127 136 L HA -0.159 4.247 4.340 0.110 0.000 0.211 136 L C 2.255 179.082 176.870 -0.072 0.000 1.089 136 L CA 1.422 56.159 54.840 -0.172 0.000 0.757 136 L CB -0.475 41.449 42.059 -0.226 0.000 0.899 136 L HN 0.079 nan 8.230 nan 0.000 0.434 137 S N -1.668 114.004 115.700 -0.047 0.000 2.556 137 S HA 0.056 4.591 4.470 0.110 0.000 0.216 137 S C 0.744 175.346 174.600 0.002 0.000 0.970 137 S CA -0.399 57.801 58.200 0.001 0.000 0.912 137 S CB 0.000 63.224 63.200 0.040 0.000 0.790 137 S HN 0.338 nan 8.310 nan 0.000 0.504 138 K N 1.125 121.513 120.400 -0.021 0.000 3.150 138 K HA -0.116 4.270 4.320 0.110 0.000 0.267 138 K C -0.724 175.858 176.600 -0.030 0.000 1.028 138 K CA 0.514 56.786 56.287 -0.025 0.000 0.753 138 K CB -2.339 30.150 32.500 -0.018 0.000 1.288 138 K HN 0.407 nan 8.250 nan 0.000 0.473 139 S N 0.683 116.361 115.700 -0.036 0.000 2.616 139 S HA 0.231 4.767 4.470 0.110 0.000 0.277 139 S C 0.193 174.729 174.600 -0.106 0.000 1.234 139 S CA -0.971 57.194 58.200 -0.059 0.000 1.028 139 S CB 1.637 64.819 63.200 -0.031 0.000 0.988 139 S HN 0.310 nan 8.310 nan 0.000 0.522 140 K N 0.900 121.222 120.400 -0.131 0.000 2.382 140 K HA 0.119 4.504 4.320 0.110 0.000 0.275 140 K C 0.528 176.967 176.600 -0.269 0.000 1.009 140 K CA 0.214 56.403 56.287 -0.163 0.000 0.970 140 K CB 0.287 32.703 32.500 -0.141 0.000 0.934 140 K HN 0.752 nan 8.250 nan 0.000 0.479 141 T N -0.913 113.433 114.554 -0.347 0.000 3.200 141 T HA 0.113 4.529 4.350 0.110 0.000 0.284 141 T C -0.006 174.395 174.700 -0.499 0.000 1.009 141 T CA -0.564 61.102 62.100 -0.724 0.000 0.907 141 T CB 0.284 68.683 68.868 -0.782 0.000 1.120 141 T HN 0.282 nan 8.240 nan 0.000 0.534 142 S N 3.307 118.864 115.700 -0.237 0.000 2.539 142 S HA 0.588 5.124 4.470 0.110 0.000 0.235 142 S C -2.782 171.779 174.600 -0.064 0.000 1.326 142 S CA -0.927 57.210 58.200 -0.105 0.000 1.183 142 S CB 0.710 63.873 63.200 -0.063 0.000 1.073 142 S HN 0.329 nan 8.310 nan 0.000 0.480 143 P HA 0.453 nan 4.420 nan 0.000 0.287 143 P C -0.889 176.402 177.300 -0.016 0.000 1.296 143 P CA -0.657 62.450 63.100 0.012 0.000 0.811 143 P CB 0.580 32.320 31.700 0.066 0.000 1.211 144 Y N -1.242 119.060 120.300 0.004 0.000 2.314 144 Y HA 0.322 4.937 4.550 0.109 0.000 0.334 144 Y C 0.618 176.509 175.900 -0.016 0.000 1.266 144 Y CA 0.052 58.146 58.100 -0.009 0.000 1.391 144 Y CB 0.787 39.232 38.460 -0.025 0.000 1.306 144 Y HN -0.083 nan 8.280 nan 0.000 0.558 145 V N 4.060 124.067 119.914 0.155 0.000 2.444 145 V HA 0.316 4.502 4.120 0.110 0.000 0.294 145 V C -0.501 175.636 176.094 0.072 0.000 1.022 145 V CA -1.010 61.340 62.300 0.083 0.000 0.850 145 V CB 1.294 33.134 31.823 0.028 0.000 0.992 145 V HN 0.501 nan 8.190 nan 0.000 0.426 146 L N 7.658 128.935 121.223 0.090 0.000 2.312 146 L HA 0.506 4.912 4.340 0.110 0.000 0.281 146 L C -2.129 174.828 176.870 0.145 0.000 1.070 146 L CA -1.618 53.280 54.840 0.098 0.000 0.805 146 L CB 1.598 43.761 42.059 0.173 0.000 1.174 146 L HN 0.407 nan 8.230 nan 0.000 0.434 147 P HA 0.121 nan 4.420 nan 0.000 0.277 147 P C -0.631 176.875 177.300 0.344 0.000 1.240 147 P CA -0.382 62.823 63.100 0.175 0.000 0.798 147 P CB 1.304 33.107 31.700 0.172 0.000 0.979 148 V N 4.528 124.547 119.914 0.174 0.000 2.508 148 V HA 0.173 4.359 4.120 0.110 0.000 0.281 148 V C -1.757 174.510 176.094 0.288 0.000 1.041 148 V CA -1.280 61.143 62.300 0.206 0.000 1.016 148 V CB 0.504 32.313 31.823 -0.024 0.000 0.984 148 V HN 0.589 nan 8.190 nan 0.000 0.478 149 P HA 0.315 nan 4.420 nan 0.000 0.293 149 P C -0.986 176.331 177.300 0.028 0.000 1.300 149 P CA -0.420 62.806 63.100 0.210 0.000 0.792 149 P CB 0.596 32.387 31.700 0.152 0.000 0.925 150 F N 3.463 123.397 119.950 -0.026 0.000 2.334 150 F HA 0.283 4.874 4.527 0.106 0.000 0.365 150 F C 0.624 176.398 175.800 -0.043 0.000 1.124 150 F CA -0.278 57.688 58.000 -0.057 0.000 1.166 150 F CB 0.274 39.235 39.000 -0.065 0.000 1.355 150 F HN 0.051 nan 8.300 nan 0.000 0.532 151 L N 3.709 124.949 121.223 0.027 0.000 2.278 151 L HA 0.231 4.636 4.340 0.110 0.000 0.287 151 L C 0.713 177.622 176.870 0.065 0.000 1.072 151 L CA -0.161 54.688 54.840 0.016 0.000 0.819 151 L CB 0.578 42.607 42.059 -0.050 0.000 1.176 151 L HN 0.519 nan 8.230 nan 0.000 0.435 152 N N 2.982 121.741 118.700 0.099 0.000 2.739 152 N HA 0.076 4.881 4.740 0.110 0.000 0.266 152 N C 1.017 176.621 175.510 0.157 0.000 1.168 152 N CA -0.404 52.739 53.050 0.155 0.000 1.055 152 N CB 0.802 39.411 38.487 0.204 0.000 1.393 152 N HN 0.621 nan 8.380 nan 0.000 0.514 153 V N 1.707 121.724 119.914 0.171 0.000 3.129 153 V HA 0.180 4.366 4.120 0.110 0.000 0.259 153 V C 0.657 176.887 176.094 0.228 0.000 1.116 153 V CA 0.613 63.058 62.300 0.242 0.000 1.127 153 V CB -0.309 31.670 31.823 0.260 0.000 0.742 153 V HN 0.493 nan 8.190 nan 0.000 0.474 154 L N 2.107 123.448 121.223 0.196 0.000 2.446 154 L HA 0.633 5.039 4.340 0.110 0.000 0.268 154 L C -1.396 175.598 176.870 0.207 0.000 0.975 154 L CA -0.386 54.531 54.840 0.128 0.000 0.848 154 L CB 1.600 43.650 42.059 -0.015 0.000 1.225 154 L HN 0.193 nan 8.230 nan 0.000 0.410 155 N N 3.079 121.880 118.700 0.167 0.000 2.473 155 N HA 0.769 5.574 4.740 0.110 0.000 0.291 155 N C -0.029 175.577 175.510 0.160 0.000 1.083 155 N CA -0.247 52.926 53.050 0.204 0.000 0.951 155 N CB 2.162 40.771 38.487 0.203 0.000 1.164 155 N HN 0.758 nan 8.380 nan 0.000 0.480 156 G N -1.301 107.609 108.800 0.184 0.000 3.058 156 G HA2 0.630 4.655 3.960 0.110 0.000 0.282 156 G HA3 0.630 4.655 3.960 0.110 0.000 0.282 156 G C 0.271 175.235 174.900 0.107 0.000 1.248 156 G CA -0.031 45.152 45.100 0.138 0.000 0.822 156 G HN 0.710 nan 8.290 nan 0.000 0.579 157 G N -0.162 108.724 108.800 0.143 0.000 2.652 157 G HA2 -0.263 3.763 3.960 0.110 0.000 0.318 157 G HA3 -0.263 3.763 3.960 0.110 0.000 0.318 157 G C 1.433 176.452 174.900 0.198 0.000 1.295 157 G CA 1.126 46.385 45.100 0.266 0.000 0.999 157 G HN 1.534 nan 8.290 nan 0.000 0.548 158 S N 0.251 116.083 115.700 0.220 0.000 2.603 158 S HA 0.061 4.597 4.470 0.110 0.000 0.229 158 S C 1.438 176.191 174.600 0.256 0.000 0.972 158 S CA 1.385 59.713 58.200 0.214 0.000 0.935 158 S CB -0.272 63.053 63.200 0.208 0.000 0.769 158 S HN 0.604 nan 8.310 nan 0.000 0.536 159 H N 0.111 119.243 119.070 0.104 0.000 2.575 159 H HA 0.512 5.134 4.556 0.109 0.000 0.267 159 H C 0.501 175.864 175.328 0.058 0.000 0.966 159 H CA -0.012 56.078 56.048 0.070 0.000 1.165 159 H CB 0.466 30.270 29.762 0.070 0.000 1.433 159 H HN 0.310 nan 8.280 nan 0.000 0.544 160 A N 0.809 123.727 122.820 0.164 0.000 2.517 160 A HA 0.518 4.904 4.320 0.110 0.000 0.297 160 A C 0.065 177.673 177.584 0.038 0.000 1.050 160 A CA -0.387 51.705 52.037 0.092 0.000 0.694 160 A CB 0.955 20.007 19.000 0.086 0.000 1.277 160 A HN 0.236 nan 8.150 nan 0.000 0.400 161 G N 0.254 109.066 108.800 0.019 0.000 2.398 161 G HA2 0.642 4.668 3.960 0.110 0.000 0.246 161 G HA3 0.642 4.668 3.960 0.110 0.000 0.246 161 G C 0.486 175.365 174.900 -0.035 0.000 1.289 161 G CA 0.728 45.821 45.100 -0.012 0.000 0.869 161 G HN 2.191 nan 8.290 nan 0.000 0.543 162 G N -0.360 108.400 108.800 -0.066 0.000 2.359 162 G HA2 0.512 4.537 3.960 0.110 0.000 0.314 162 G HA3 0.512 4.537 3.960 0.110 0.000 0.314 162 G C 0.465 175.291 174.900 -0.123 0.000 1.364 162 G CA 0.078 45.127 45.100 -0.084 0.000 0.978 162 G HN 1.405 nan 8.290 nan 0.000 0.615 163 A N -0.792 121.952 122.820 -0.125 0.000 2.021 163 A HA 0.481 4.867 4.320 0.110 0.000 0.216 163 A C 1.469 178.963 177.584 -0.151 0.000 1.163 163 A CA 1.307 53.257 52.037 -0.146 0.000 0.676 163 A CB -0.276 18.655 19.000 -0.115 0.000 0.818 163 A HN 1.738 nan 8.150 nan 0.000 0.453 164 L N 0.683 121.835 121.223 -0.117 0.000 2.660 164 L HA 0.209 4.614 4.340 0.110 0.000 0.272 164 L C 1.363 178.228 176.870 -0.008 0.000 1.194 164 L CA 0.441 55.241 54.840 -0.066 0.000 0.945 164 L CB 0.170 42.190 42.059 -0.065 0.000 1.212 164 L HN 0.274 nan 8.230 nan 0.000 0.490 165 A N 6.112 128.934 122.820 0.004 0.000 1.840 165 A HA 0.077 4.462 4.320 0.110 0.000 0.214 165 A C 0.996 178.716 177.584 0.226 0.000 1.198 165 A CA 0.477 52.580 52.037 0.110 0.000 0.608 165 A CB -0.601 18.281 19.000 -0.196 0.000 0.839 165 A HN 0.663 nan 8.150 nan 0.000 0.443 166 L N 0.461 121.772 121.223 0.147 0.000 2.514 166 L HA -0.069 4.336 4.340 0.110 0.000 0.280 166 L C 1.682 178.652 176.870 0.166 0.000 1.223 166 L CA 0.165 55.101 54.840 0.161 0.000 0.864 166 L CB 0.278 42.341 42.059 0.006 0.000 1.118 166 L HN 0.631 nan 8.230 nan 0.000 0.494 167 Q N 2.123 121.948 119.800 0.042 0.000 2.096 167 Q HA -0.010 4.396 4.340 0.110 0.000 0.197 167 Q C -0.296 175.712 176.000 0.014 0.000 0.964 167 Q CA 1.061 56.845 55.803 -0.033 0.000 0.838 167 Q CB 0.494 29.111 28.738 -0.202 0.000 0.906 167 Q HN 0.708 nan 8.270 nan 0.000 0.444 168 E N -0.647 119.508 120.200 -0.075 0.000 2.292 168 E HA 0.360 4.775 4.350 0.110 0.000 0.272 168 E C -1.675 174.803 176.600 -0.203 0.000 0.881 168 E CA -0.533 55.876 56.400 0.016 0.000 0.754 168 E CB 1.690 31.420 29.700 0.050 0.000 1.201 168 E HN 0.018 nan 8.360 nan 0.000 0.425 169 F N 2.201 122.177 119.950 0.043 0.000 2.513 169 F HA 0.425 5.019 4.527 0.112 0.000 0.358 169 F C -0.226 175.601 175.800 0.045 0.000 1.118 169 F CA -0.527 57.486 58.000 0.021 0.000 1.037 169 F CB 0.955 39.948 39.000 -0.012 0.000 1.276 169 F HN 0.216 nan 8.300 nan 0.000 0.446 170 M N 4.757 124.445 119.600 0.147 0.000 2.537 170 M HA 0.665 5.211 4.480 0.110 0.000 0.324 170 M C -0.445 175.894 176.300 0.066 0.000 1.187 170 M CA -0.887 54.492 55.300 0.131 0.000 0.993 170 M CB 2.479 35.195 32.600 0.194 0.000 1.666 170 M HN 0.484 nan 8.290 nan 0.000 0.461 171 I N -0.405 120.163 120.570 -0.004 0.000 2.530 171 I HA 0.937 5.173 4.170 0.110 0.000 0.297 171 I C -0.914 175.032 176.117 -0.285 0.000 1.011 171 I CA -0.866 60.375 61.300 -0.098 0.000 1.107 171 I CB 1.953 39.923 38.000 -0.049 0.000 1.285 171 I HN 0.698 nan 8.210 nan 0.000 0.436 172 A N 5.960 128.500 122.820 -0.466 0.000 2.340 172 A HA 0.747 5.132 4.320 0.110 0.000 0.297 172 A C -2.685 174.641 177.584 -0.430 0.000 1.195 172 A CA -1.508 50.069 52.037 -0.767 0.000 0.769 172 A CB 0.839 18.799 19.000 -1.733 0.000 1.163 172 A HN 0.588 nan 8.150 nan 0.000 0.472 173 P HA 0.117 nan 4.420 nan 0.000 0.225 173 P C 1.180 178.470 177.300 -0.016 0.000 1.813 173 P CA 0.104 63.115 63.100 -0.149 0.000 1.013 173 P CB -0.147 31.449 31.700 -0.173 0.000 1.961 174 T N -2.880 111.632 114.554 -0.071 0.000 3.007 174 T HA -0.086 4.330 4.350 0.110 0.000 0.270 174 T C 1.906 176.689 174.700 0.138 0.000 1.107 174 T CA 1.282 63.401 62.100 0.032 0.000 1.118 174 T CB -0.768 68.105 68.868 0.008 0.000 0.889 174 T HN 0.242 nan 8.240 nan 0.000 0.506 175 G N 0.835 109.687 108.800 0.087 0.000 2.813 175 G HA2 0.477 4.503 3.960 0.110 0.000 0.209 175 G HA3 0.477 4.503 3.960 0.110 0.000 0.209 175 G C 0.613 175.565 174.900 0.087 0.000 1.150 175 G CA 0.047 45.198 45.100 0.086 0.000 0.785 175 G HN 0.842 nan 8.290 nan 0.000 0.535 176 A N 0.059 122.937 122.820 0.097 0.000 2.366 176 A HA 0.517 4.903 4.320 0.110 0.000 0.249 176 A C 1.222 178.815 177.584 0.015 0.000 1.084 176 A CA -0.134 51.873 52.037 -0.050 0.000 0.794 176 A CB 0.602 19.439 19.000 -0.272 0.000 1.034 176 A HN 0.241 nan 8.150 nan 0.000 0.491 177 K N -0.491 119.847 120.400 -0.103 0.000 2.323 177 K HA 0.072 4.458 4.320 0.110 0.000 0.197 177 K C 0.354 176.878 176.600 -0.126 0.000 1.043 177 K CA 1.271 57.552 56.287 -0.010 0.000 0.997 177 K CB 0.174 32.679 32.500 0.007 0.000 0.807 177 K HN 0.907 nan 8.250 nan 0.000 0.497 178 T N -3.575 110.695 114.554 -0.473 0.000 2.883 178 T HA 0.239 4.655 4.350 0.110 0.000 0.296 178 T C 0.371 174.482 174.700 -0.983 0.000 1.117 178 T CA -0.883 60.896 62.100 -0.535 0.000 1.006 178 T CB 1.034 69.773 68.868 -0.215 0.000 1.191 178 T HN -0.038 nan 8.240 nan 0.000 0.508 179 F N 1.661 121.192 119.950 -0.699 0.000 2.134 179 F HA 0.128 4.719 4.527 0.107 0.000 0.299 179 F C 2.594 178.209 175.800 -0.308 0.000 1.097 179 F CA 1.976 59.703 58.000 -0.455 0.000 1.264 179 F CB -0.813 38.137 39.000 -0.083 0.000 1.001 179 F HN 0.805 nan 8.300 nan 0.000 0.479 180 A N -0.043 122.689 122.820 -0.148 0.000 1.908 180 A HA -0.285 4.100 4.320 0.110 0.000 0.218 180 A C 2.253 179.672 177.584 -0.276 0.000 1.181 180 A CA 1.957 53.898 52.037 -0.160 0.000 0.627 180 A CB -1.108 17.856 19.000 -0.059 0.000 0.818 180 A HN 0.593 nan 8.150 nan 0.000 0.445 181 E N -0.116 119.899 120.200 -0.308 0.000 2.077 181 E HA -0.140 4.276 4.350 0.110 0.000 0.193 181 E C 2.135 178.513 176.600 -0.369 0.000 0.989 181 E CA 1.111 57.334 56.400 -0.294 0.000 0.800 181 E CB -0.289 29.253 29.700 -0.263 0.000 0.746 181 E HN 0.526 nan 8.360 nan 0.000 0.452 182 A N 0.988 123.499 122.820 -0.515 0.000 1.902 182 A HA -0.174 4.212 4.320 0.110 0.000 0.217 182 A C 2.135 179.448 177.584 -0.451 0.000 1.181 182 A CA 1.257 53.008 52.037 -0.476 0.000 0.623 182 A CB -0.657 18.044 19.000 -0.497 0.000 0.818 182 A HN 0.366 nan 8.150 nan 0.000 0.443 183 L N -0.245 120.636 121.223 -0.570 0.000 2.046 183 L HA -0.123 4.283 4.340 0.110 0.000 0.208 183 L C 2.550 179.273 176.870 -0.245 0.000 1.077 183 L CA 2.326 56.906 54.840 -0.434 0.000 0.747 183 L CB -0.592 41.193 42.059 -0.456 0.000 0.896 183 L HN 0.525 nan 8.230 nan 0.000 0.432 184 R N -0.364 120.009 120.500 -0.212 0.000 2.080 184 R HA -0.183 4.223 4.340 0.110 0.000 0.236 184 R C 2.373 178.602 176.300 -0.117 0.000 1.137 184 R CA 2.138 58.167 56.100 -0.118 0.000 0.943 184 R CB -0.480 29.765 30.300 -0.091 0.000 0.846 184 R HN 0.381 nan 8.270 nan 0.000 0.431 185 I N 0.445 120.872 120.570 -0.238 0.000 2.194 185 I HA -0.232 4.004 4.170 0.110 0.000 0.246 185 I C 2.449 178.449 176.117 -0.195 0.000 1.093 185 I CA 1.644 62.718 61.300 -0.378 0.000 1.355 185 I CB -0.610 37.011 38.000 -0.631 0.000 1.046 185 I HN 0.506 nan 8.210 nan 0.000 0.413 186 G N 0.211 108.899 108.800 -0.185 0.000 2.418 186 G HA2 -0.280 3.746 3.960 0.110 0.000 0.217 186 G HA3 -0.280 3.746 3.960 0.110 0.000 0.217 186 G C 1.795 176.660 174.900 -0.059 0.000 1.158 186 G CA 1.047 46.074 45.100 -0.123 0.000 0.771 186 G HN 0.516 nan 8.290 nan 0.000 0.545 187 S N 0.769 116.431 115.700 -0.064 0.000 2.368 187 S HA -0.079 4.456 4.470 0.110 0.000 0.224 187 S C 1.995 176.625 174.600 0.051 0.000 1.029 187 S CA 1.657 59.833 58.200 -0.040 0.000 0.988 187 S CB -0.401 62.811 63.200 0.019 0.000 0.838 187 S HN 0.567 nan 8.310 nan 0.000 0.462 188 E N 0.946 121.229 120.200 0.139 0.000 2.077 188 E HA -0.086 4.330 4.350 0.110 0.000 0.193 188 E C 2.201 178.900 176.600 0.165 0.000 0.989 188 E CA 1.380 57.909 56.400 0.215 0.000 0.800 188 E CB -0.463 29.385 29.700 0.246 0.000 0.746 188 E HN 0.413 nan 8.360 nan 0.000 0.452 189 V N 0.834 120.833 119.914 0.142 0.000 2.343 189 V HA -0.284 3.901 4.120 0.110 0.000 0.247 189 V C 2.072 178.206 176.094 0.066 0.000 1.051 189 V CA 1.934 64.300 62.300 0.110 0.000 1.036 189 V CB -0.601 31.280 31.823 0.096 0.000 0.654 189 V HN 0.308 nan 8.190 nan 0.000 0.451 190 Y N 0.761 121.001 120.300 -0.100 0.000 2.128 190 Y HA -0.281 4.335 4.550 0.109 0.000 0.284 190 Y C 2.770 178.574 175.900 -0.161 0.000 1.154 190 Y CA 2.124 60.121 58.100 -0.171 0.000 1.149 190 Y CB -0.496 37.789 38.460 -0.293 0.000 0.976 190 Y HN 0.369 nan 8.280 nan 0.000 0.505 191 H N -0.199 118.885 119.070 0.024 0.000 2.353 191 H HA -0.167 4.455 4.556 0.110 0.000 0.300 191 H C 2.074 177.341 175.328 -0.101 0.000 1.090 191 H CA 1.550 57.557 56.048 -0.068 0.000 1.327 191 H CB -0.607 29.172 29.762 0.029 0.000 1.383 191 H HN 0.477 nan 8.280 nan 0.000 0.508 192 N N 0.741 119.480 118.700 0.065 0.000 2.104 192 N HA -0.129 4.676 4.740 0.110 0.000 0.190 192 N C 2.159 177.644 175.510 -0.042 0.000 1.024 192 N CA 0.749 53.807 53.050 0.013 0.000 0.853 192 N CB -0.217 38.282 38.487 0.021 0.000 1.008 192 N HN 0.177 nan 8.380 nan 0.000 0.424 193 L N 2.098 123.270 121.223 -0.086 0.000 2.056 193 L HA -0.112 4.294 4.340 0.110 0.000 0.207 193 L C 2.308 179.085 176.870 -0.155 0.000 1.078 193 L CA 1.761 56.536 54.840 -0.110 0.000 0.749 193 L CB -0.576 41.412 42.059 -0.119 0.000 0.901 193 L HN -0.019 nan 8.230 nan 0.000 0.433 194 K N -0.651 119.585 120.400 -0.274 0.000 2.063 194 K HA -0.200 4.186 4.320 0.110 0.000 0.208 194 K C 2.206 178.745 176.600 -0.102 0.000 1.048 194 K CA 1.817 57.962 56.287 -0.237 0.000 0.928 194 K CB -0.227 32.088 32.500 -0.308 0.000 0.713 194 K HN 0.643 nan 8.250 nan 0.000 0.442 195 S N 0.416 116.073 115.700 -0.072 0.000 2.368 195 S HA -0.128 4.407 4.470 0.110 0.000 0.224 195 S C 1.936 176.512 174.600 -0.040 0.000 1.029 195 S CA 0.772 58.947 58.200 -0.041 0.000 0.988 195 S CB -0.385 62.800 63.200 -0.026 0.000 0.838 195 S HN 0.166 nan 8.310 nan 0.000 0.462 196 L N 2.250 123.448 121.223 -0.042 0.000 2.093 196 L HA 0.013 4.419 4.340 0.110 0.000 0.208 196 L C 2.791 179.640 176.870 -0.034 0.000 1.085 196 L CA 1.772 56.588 54.840 -0.040 0.000 0.755 196 L CB -1.913 40.127 42.059 -0.032 0.000 0.904 196 L HN 0.381 nan 8.230 nan 0.000 0.435 197 T N -0.707 113.840 114.554 -0.012 0.000 2.684 197 T HA -0.225 4.191 4.350 0.110 0.000 0.267 197 T C 1.955 176.684 174.700 0.049 0.000 1.036 197 T CA 1.436 63.568 62.100 0.054 0.000 1.148 197 T CB -0.054 68.831 68.868 0.028 0.000 0.863 197 T HN 0.284 nan 8.240 nan 0.000 0.436 198 K N 0.793 121.196 120.400 0.004 0.000 2.057 198 K HA -0.089 4.297 4.320 0.110 0.000 0.207 198 K C 2.421 179.007 176.600 -0.024 0.000 1.049 198 K CA 1.155 57.443 56.287 0.001 0.000 0.931 198 K CB -0.127 32.368 32.500 -0.010 0.000 0.714 198 K HN 0.247 nan 8.250 nan 0.000 0.440 199 K N 1.244 121.615 120.400 -0.048 0.000 2.002 199 K HA -0.200 4.186 4.320 0.110 0.000 0.209 199 K C 2.250 178.769 176.600 -0.134 0.000 1.048 199 K CA 1.517 57.759 56.287 -0.074 0.000 0.930 199 K CB -0.018 32.441 32.500 -0.069 0.000 0.714 199 K HN -0.032 nan 8.250 nan 0.000 0.438 200 R N -1.225 119.148 120.500 -0.211 0.000 2.153 200 R HA -0.082 4.323 4.340 0.110 0.000 0.218 200 R C 0.716 176.594 176.300 -0.704 0.000 1.072 200 R CA 1.245 57.065 56.100 -0.467 0.000 0.990 200 R CB 0.181 30.138 30.300 -0.571 0.000 0.889 200 R HN 0.272 nan 8.270 nan 0.000 0.452 201 Y N -1.206 119.072 120.300 -0.036 0.000 2.563 201 Y HA 0.411 5.026 4.550 0.109 0.000 0.250 201 Y C 0.224 176.106 175.900 -0.030 0.000 1.126 201 Y CA 0.203 58.282 58.100 -0.035 0.000 1.231 201 Y CB 1.745 40.179 38.460 -0.044 0.000 1.288 201 Y HN 0.226 nan 8.280 nan 0.000 0.537 202 G N 0.209 109.040 108.800 0.052 0.000 2.674 202 G HA2 0.148 4.174 3.960 0.110 0.000 0.686 202 G HA3 0.148 4.174 3.960 0.110 0.000 0.686 202 G C 0.667 175.587 174.900 0.033 0.000 1.195 202 G CA -0.453 44.669 45.100 0.037 0.000 0.776 202 G HN 0.401 nan 8.290 nan 0.000 0.654 203 A N 0.905 123.734 122.820 0.015 0.000 1.917 203 A HA 0.023 4.408 4.320 0.110 0.000 0.219 203 A C 2.802 180.396 177.584 0.017 0.000 1.182 203 A CA 3.133 55.178 52.037 0.012 0.000 0.633 203 A CB -0.743 18.260 19.000 0.006 0.000 0.819 203 A HN 1.714 nan 8.150 nan 0.000 0.448 204 S N -0.173 115.539 115.700 0.020 0.000 2.399 204 S HA -0.042 4.494 4.470 0.110 0.000 0.231 204 S C 2.180 176.792 174.600 0.020 0.000 1.022 204 S CA 1.037 59.248 58.200 0.018 0.000 0.983 204 S CB -0.476 62.733 63.200 0.015 0.000 0.803 204 S HN 0.849 nan 8.310 nan 0.000 0.480 205 A N 1.290 124.129 122.820 0.032 0.000 2.024 205 A HA 0.008 4.394 4.320 0.110 0.000 0.220 205 A C 2.177 179.772 177.584 0.018 0.000 1.164 205 A CA 1.617 53.673 52.037 0.032 0.000 0.643 205 A CB -1.033 18.025 19.000 0.097 0.000 0.806 205 A HN 0.534 nan 8.150 nan 0.000 0.451 206 G N -0.674 108.135 108.800 0.015 0.000 2.712 206 G HA2 0.033 4.059 3.960 0.110 0.000 0.212 206 G HA3 0.033 4.059 3.960 0.110 0.000 0.212 206 G C 0.522 175.430 174.900 0.014 0.000 1.142 206 G CA -0.040 45.058 45.100 -0.003 0.000 0.789 206 G HN 0.663 nan 8.290 nan 0.000 0.535 207 N N -0.433 118.282 118.700 0.025 0.000 2.444 207 N HA 0.387 5.192 4.740 0.110 0.000 0.255 207 N C -0.048 175.494 175.510 0.053 0.000 1.255 207 N CA -0.323 52.750 53.050 0.039 0.000 0.933 207 N CB 1.731 40.237 38.487 0.032 0.000 1.143 207 N HN 0.084 nan 8.380 nan 0.000 0.453 208 V N -1.489 118.468 119.914 0.072 0.000 2.834 208 V HA 0.790 4.976 4.120 0.110 0.000 0.313 208 V C 0.781 176.922 176.094 0.077 0.000 1.060 208 V CA -0.772 61.583 62.300 0.092 0.000 0.989 208 V CB 1.077 32.977 31.823 0.128 0.000 1.041 208 V HN 0.645 nan 8.190 nan 0.000 0.459 209 G N 1.027 109.882 108.800 0.092 0.000 2.563 209 G HA2 0.287 4.312 3.960 0.110 0.000 0.283 209 G HA3 0.287 4.312 3.960 0.110 0.000 0.283 209 G C 0.209 175.153 174.900 0.074 0.000 1.309 209 G CA 0.007 45.163 45.100 0.093 0.000 1.022 209 G HN 0.797 nan 8.290 nan 0.000 0.501 210 D N -0.423 120.010 120.400 0.055 0.000 2.221 210 D HA -0.080 4.626 4.640 0.110 0.000 0.204 210 D C 1.810 178.088 176.300 -0.036 0.000 0.982 210 D CA 1.141 55.132 54.000 -0.016 0.000 0.857 210 D CB 0.245 40.986 40.800 -0.100 0.000 0.934 210 D HN 0.614 nan 8.370 nan 0.000 0.475 211 E N -1.042 119.164 120.200 0.010 0.000 2.465 211 E HA 0.286 4.702 4.350 0.110 0.000 0.195 211 E C 1.017 177.661 176.600 0.074 0.000 1.028 211 E CA 0.169 56.595 56.400 0.043 0.000 0.899 211 E CB 0.833 30.594 29.700 0.103 0.000 1.032 211 E HN 0.234 nan 8.360 nan 0.000 0.468 212 G N 1.206 110.049 108.800 0.071 0.000 2.176 212 G HA2 -0.249 3.777 3.960 0.110 0.000 0.253 212 G HA3 -0.249 3.777 3.960 0.110 0.000 0.253 212 G C 0.546 175.532 174.900 0.143 0.000 0.979 212 G CA -0.173 44.967 45.100 0.067 0.000 0.641 212 G HN 0.463 nan 8.290 nan 0.000 0.530 213 G N -0.461 108.444 108.800 0.175 0.000 2.504 213 G HA2 0.696 4.722 3.960 0.110 0.000 0.288 213 G HA3 0.696 4.722 3.960 0.110 0.000 0.288 213 G C 0.722 175.750 174.900 0.214 0.000 1.182 213 G CA 0.289 45.549 45.100 0.266 0.000 0.894 213 G HN 1.563 nan 8.290 nan 0.000 0.521 214 V N -1.578 118.441 119.914 0.174 0.000 3.139 214 V HA 0.546 4.732 4.120 0.110 0.000 0.307 214 V C 0.742 176.859 176.094 0.039 0.000 1.095 214 V CA -0.006 62.331 62.300 0.061 0.000 1.160 214 V CB 1.152 32.960 31.823 -0.026 0.000 1.003 214 V HN 1.320 nan 8.190 nan 0.000 0.489 215 A N 3.878 126.706 122.820 0.014 0.000 3.297 215 A HA 0.642 5.028 4.320 0.110 0.000 0.304 215 A C -2.142 175.412 177.584 -0.051 0.000 0.963 215 A CA -1.346 50.686 52.037 -0.008 0.000 0.935 215 A CB -0.219 18.794 19.000 0.021 0.000 1.093 215 A HN 0.824 nan 8.150 nan 0.000 0.480 216 P HA 0.063 nan 4.420 nan 0.000 0.271 216 P C -0.506 176.665 177.300 -0.215 0.000 1.216 216 P CA -0.076 62.921 63.100 -0.172 0.000 0.776 216 P CB 0.525 32.032 31.700 -0.321 0.000 0.881 217 N N 2.483 121.069 118.700 -0.190 0.000 2.555 217 N HA 0.288 5.094 4.740 0.110 0.000 0.244 217 N C -0.206 175.157 175.510 -0.244 0.000 1.114 217 N CA -0.456 52.493 53.050 -0.168 0.000 0.963 217 N CB -0.475 37.956 38.487 -0.094 0.000 1.276 217 N HN 0.352 nan 8.380 nan 0.000 0.510 218 I N -0.767 119.635 120.570 -0.280 0.000 2.934 218 I HA 0.321 4.556 4.170 0.110 0.000 0.306 218 I C 0.277 176.282 176.117 -0.187 0.000 1.110 218 I CA -0.925 60.196 61.300 -0.300 0.000 1.019 218 I CB 2.281 39.990 38.000 -0.486 0.000 1.227 218 I HN 0.243 nan 8.210 nan 0.000 0.434 219 Q N 1.221 120.940 119.800 -0.136 0.000 2.376 219 Q HA 0.130 4.536 4.340 0.110 0.000 0.206 219 Q C 0.287 176.241 176.000 -0.077 0.000 0.921 219 Q CA 0.694 56.441 55.803 -0.093 0.000 0.911 219 Q CB 0.440 29.143 28.738 -0.059 0.000 1.032 219 Q HN 0.885 nan 8.270 nan 0.000 0.510 220 T N -4.137 110.368 114.554 -0.081 0.000 2.916 220 T HA 0.662 5.078 4.350 0.110 0.000 0.292 220 T C 0.730 175.400 174.700 -0.050 0.000 1.055 220 T CA -0.388 61.686 62.100 -0.042 0.000 1.009 220 T CB 1.827 70.688 68.868 -0.011 0.000 1.118 220 T HN -0.022 nan 8.240 nan 0.000 0.497 221 A N 0.851 123.696 122.820 0.042 0.000 1.933 221 A HA 0.001 4.387 4.320 0.110 0.000 0.218 221 A C 2.024 179.593 177.584 -0.025 0.000 1.175 221 A CA 1.647 53.758 52.037 0.125 0.000 0.628 221 A CB -1.042 18.115 19.000 0.262 0.000 0.814 221 A HN 0.930 nan 8.150 nan 0.000 0.444 222 E N 0.185 120.393 120.200 0.012 0.000 2.118 222 E HA -0.188 4.228 4.350 0.110 0.000 0.195 222 E C 1.904 178.479 176.600 -0.041 0.000 0.992 222 E CA 1.618 58.034 56.400 0.027 0.000 0.804 222 E CB -0.221 29.572 29.700 0.155 0.000 0.741 222 E HN 0.767 nan 8.360 nan 0.000 0.458 223 E N -0.038 120.126 120.200 -0.060 0.000 2.110 223 E HA -0.171 4.245 4.350 0.110 0.000 0.193 223 E C 2.008 178.513 176.600 -0.158 0.000 0.988 223 E CA 0.963 57.329 56.400 -0.055 0.000 0.804 223 E CB -0.129 29.512 29.700 -0.098 0.000 0.745 223 E HN 0.296 nan 8.360 nan 0.000 0.458 224 A N 0.937 123.544 122.820 -0.355 0.000 1.873 224 A HA -0.130 4.256 4.320 0.110 0.000 0.215 224 A C 2.170 179.515 177.584 -0.399 0.000 1.186 224 A CA 0.961 52.662 52.037 -0.560 0.000 0.616 224 A CB -0.581 17.617 19.000 -1.337 0.000 0.823 224 A HN 0.113 nan 8.150 nan 0.000 0.442 225 L N -0.344 120.648 121.223 -0.386 0.000 2.046 225 L HA -0.194 4.212 4.340 0.110 0.000 0.208 225 L C 2.103 178.823 176.870 -0.250 0.000 1.077 225 L CA 1.419 55.999 54.840 -0.433 0.000 0.747 225 L CB -0.666 40.730 42.059 -1.104 0.000 0.896 225 L HN 0.282 nan 8.230 nan 0.000 0.432 226 D N 0.181 120.510 120.400 -0.118 0.000 2.123 226 D HA -0.175 4.530 4.640 0.110 0.000 0.196 226 D C 2.392 178.714 176.300 0.036 0.000 0.992 226 D CA 1.253 55.298 54.000 0.076 0.000 0.833 226 D CB -0.211 40.656 40.800 0.111 0.000 0.954 226 D HN 0.258 nan 8.370 nan 0.000 0.455 227 L N 0.293 121.515 121.223 -0.001 0.000 2.046 227 L HA -0.143 4.263 4.340 0.110 0.000 0.208 227 L C 2.523 179.391 176.870 -0.004 0.000 1.077 227 L CA 0.710 55.555 54.840 0.008 0.000 0.747 227 L CB -0.227 41.834 42.059 0.003 0.000 0.896 227 L HN 0.018 nan 8.230 nan 0.000 0.432 228 I N -0.599 119.955 120.570 -0.026 0.000 2.202 228 I HA -0.242 3.993 4.170 0.110 0.000 0.242 228 I C 2.447 178.584 176.117 0.033 0.000 1.091 228 I CA 1.365 62.666 61.300 0.002 0.000 1.368 228 I CB -0.240 37.763 38.000 0.005 0.000 1.058 228 I HN 0.159 nan 8.210 nan 0.000 0.410 229 V N -1.698 118.249 119.914 0.056 0.000 2.407 229 V HA -0.236 3.950 4.120 0.110 0.000 0.248 229 V C 1.911 178.041 176.094 0.061 0.000 1.055 229 V CA 1.883 64.235 62.300 0.087 0.000 1.049 229 V CB -0.890 31.028 31.823 0.158 0.000 0.662 229 V HN 0.288 nan 8.190 nan 0.000 0.455 230 D N 1.533 121.963 120.400 0.050 0.000 2.117 230 D HA -0.089 4.616 4.640 0.110 0.000 0.197 230 D C 2.329 178.639 176.300 0.017 0.000 0.987 230 D CA 2.067 56.084 54.000 0.030 0.000 0.829 230 D CB -0.474 40.339 40.800 0.021 0.000 0.961 230 D HN 0.576 nan 8.370 nan 0.000 0.460 231 A N 0.651 123.481 122.820 0.017 0.000 1.902 231 A HA -0.145 4.241 4.320 0.110 0.000 0.217 231 A C 2.391 179.992 177.584 0.029 0.000 1.181 231 A CA 0.980 53.025 52.037 0.014 0.000 0.623 231 A CB -0.765 18.239 19.000 0.007 0.000 0.818 231 A HN 0.206 nan 8.150 nan 0.000 0.443 232 I N -0.482 120.114 120.570 0.044 0.000 2.163 232 I HA -0.296 3.939 4.170 0.110 0.000 0.243 232 I C 2.572 178.709 176.117 0.034 0.000 1.085 232 I CA 2.006 63.345 61.300 0.064 0.000 1.347 232 I CB -0.254 37.787 38.000 0.069 0.000 1.044 232 I HN 0.398 nan 8.210 nan 0.000 0.408 233 K N 1.312 121.725 120.400 0.022 0.000 2.025 233 K HA -0.169 4.217 4.320 0.110 0.000 0.207 233 K C 2.234 178.815 176.600 -0.032 0.000 1.049 233 K CA 1.449 57.736 56.287 0.000 0.000 0.933 233 K CB -0.133 32.373 32.500 0.011 0.000 0.714 233 K HN 0.276 nan 8.250 nan 0.000 0.438 234 A N 0.976 123.782 122.820 -0.024 0.000 1.940 234 A HA -0.100 4.286 4.320 0.110 0.000 0.219 234 A C 2.232 179.776 177.584 -0.067 0.000 1.176 234 A CA 1.858 53.874 52.037 -0.036 0.000 0.631 234 A CB -0.692 18.296 19.000 -0.021 0.000 0.814 234 A HN 0.487 nan 8.150 nan 0.000 0.446 235 A N -2.026 120.748 122.820 -0.076 0.000 2.167 235 A HA 0.380 4.766 4.320 0.110 0.000 0.214 235 A C 1.865 179.189 177.584 -0.434 0.000 1.151 235 A CA 1.351 53.293 52.037 -0.157 0.000 0.735 235 A CB -0.841 18.150 19.000 -0.015 0.000 0.802 235 A HN 1.932 nan 8.150 nan 0.000 0.467 236 G N -1.790 106.821 108.800 -0.315 0.000 2.131 236 G HA2 -0.206 3.819 3.960 0.110 0.000 0.223 236 G HA3 -0.206 3.819 3.960 0.110 0.000 0.223 236 G C 0.242 174.927 174.900 -0.358 0.000 0.990 236 G CA 0.366 45.262 45.100 -0.340 0.000 0.671 236 G HN 0.643 nan 8.290 nan 0.000 0.521 237 H N 0.612 119.683 119.070 0.001 0.000 2.469 237 H HA 0.247 4.869 4.556 0.110 0.000 0.286 237 H C 0.269 175.599 175.328 0.002 0.000 1.106 237 H CA -0.508 55.539 56.048 -0.002 0.000 1.055 237 H CB 0.250 30.006 29.762 -0.011 0.000 1.618 237 H HN 0.315 nan 8.280 nan 0.000 0.559 238 D N 0.573 121.022 120.400 0.082 0.000 2.525 238 D HA 0.125 4.830 4.640 0.110 0.000 0.235 238 D C 1.620 177.958 176.300 0.063 0.000 1.137 238 D CA 1.774 55.811 54.000 0.062 0.000 0.868 238 D CB 0.713 41.535 40.800 0.036 0.000 1.180 238 D HN 0.611 nan 8.370 nan 0.000 0.465 239 G N 2.547 111.381 108.800 0.056 0.000 2.253 239 G HA2 -0.357 3.669 3.960 0.110 0.000 0.251 239 G HA3 -0.357 3.669 3.960 0.110 0.000 0.251 239 G C 1.052 175.981 174.900 0.049 0.000 0.998 239 G CA 0.467 45.597 45.100 0.050 0.000 0.621 239 G HN 0.537 nan 8.290 nan 0.000 0.524 240 K N -0.436 119.995 120.400 0.051 0.000 2.355 240 K HA 0.442 4.828 4.320 0.110 0.000 0.198 240 K C 0.177 176.773 176.600 -0.007 0.000 1.039 240 K CA 0.448 56.752 56.287 0.029 0.000 1.075 240 K CB 1.644 34.158 32.500 0.024 0.000 0.870 240 K HN 0.279 nan 8.250 nan 0.000 0.540 241 V N 2.716 122.630 119.914 -0.000 0.000 2.487 241 V HA 0.278 4.464 4.120 0.110 0.000 0.298 241 V C -0.287 175.785 176.094 -0.038 0.000 1.028 241 V CA -0.933 61.342 62.300 -0.042 0.000 0.860 241 V CB 1.770 33.579 31.823 -0.023 0.000 0.991 241 V HN 0.021 nan 8.190 nan 0.000 0.427 242 K N 3.910 124.250 120.400 -0.100 0.000 2.313 242 K HA 0.732 5.118 4.320 0.110 0.000 0.235 242 K C -0.950 175.592 176.600 -0.097 0.000 1.035 242 K CA -0.837 55.407 56.287 -0.072 0.000 0.868 242 K CB 2.767 35.226 32.500 -0.068 0.000 1.232 242 K HN 0.442 nan 8.250 nan 0.000 0.459 243 I N 0.051 120.608 120.570 -0.022 0.000 2.530 243 I HA 0.423 4.658 4.170 0.110 0.000 0.297 243 I C 0.212 176.369 176.117 0.066 0.000 1.011 243 I CA -0.754 60.554 61.300 0.013 0.000 1.107 243 I CB 2.260 40.295 38.000 0.058 0.000 1.285 243 I HN 0.604 nan 8.210 nan 0.000 0.436 244 G N 5.584 114.453 108.800 0.115 0.000 2.524 244 G HA2 0.790 4.816 3.960 0.110 0.000 0.310 244 G HA3 0.790 4.816 3.960 0.110 0.000 0.310 244 G C -1.265 173.637 174.900 0.003 0.000 1.279 244 G CA -0.529 44.667 45.100 0.161 0.000 0.974 244 G HN 0.397 nan 8.290 nan 0.000 0.484 245 L N 0.755 121.915 121.223 -0.105 0.000 2.354 245 L HA 0.526 4.931 4.340 0.110 0.000 0.269 245 L C -1.204 175.524 176.870 -0.237 0.000 1.005 245 L CA -1.007 53.671 54.840 -0.270 0.000 0.819 245 L CB 2.610 44.438 42.059 -0.384 0.000 1.311 245 L HN 0.416 nan 8.230 nan 0.000 0.423 246 D N 0.352 120.598 120.400 -0.258 0.000 2.446 246 D HA 0.267 4.972 4.640 0.110 0.000 0.251 246 D C 0.364 176.528 176.300 -0.226 0.000 1.137 246 D CA -0.454 53.431 54.000 -0.192 0.000 0.890 246 D CB 1.421 42.166 40.800 -0.092 0.000 1.071 246 D HN 0.489 nan 8.370 nan 0.000 0.528 247 C N 2.864 122.009 119.300 -0.257 0.000 2.450 247 C HA 0.254 4.780 4.460 0.110 0.000 0.279 247 C C 1.758 176.669 174.990 -0.132 0.000 1.335 247 C CA 0.523 59.438 59.018 -0.173 0.000 1.749 247 C CB -1.257 26.332 27.740 -0.252 0.000 1.963 247 C HN 0.895 nan 8.230 nan 0.000 0.501 248 A N 1.301 123.993 122.820 -0.212 0.000 2.704 248 A HA -0.246 4.140 4.320 0.110 0.000 0.299 248 A C 1.675 178.972 177.584 -0.479 0.000 1.507 248 A CA 0.999 52.891 52.037 -0.241 0.000 0.776 248 A CB -1.909 16.986 19.000 -0.174 0.000 1.027 248 A HN 1.092 nan 8.150 nan 0.000 0.475 249 S N -0.885 114.406 115.700 -0.681 0.000 2.440 249 S HA -0.172 4.363 4.470 0.110 0.000 0.240 249 S C 1.747 175.795 174.600 -0.919 0.000 1.014 249 S CA 1.719 59.153 58.200 -1.277 0.000 0.980 249 S CB -0.577 62.103 63.200 -0.866 0.000 0.775 249 S HN 1.114 nan 8.310 nan 0.000 0.499 250 S N 1.849 117.258 115.700 -0.485 0.000 2.399 250 S HA -0.054 4.482 4.470 0.110 0.000 0.231 250 S C 1.784 176.182 174.600 -0.337 0.000 1.022 250 S CA 1.086 59.113 58.200 -0.288 0.000 0.983 250 S CB -0.355 62.745 63.200 -0.166 0.000 0.803 250 S HN 0.578 nan 8.310 nan 0.000 0.480 251 E N 0.961 120.874 120.200 -0.479 0.000 2.338 251 E HA -0.087 4.329 4.350 0.110 0.000 0.197 251 E C 0.882 177.053 176.600 -0.716 0.000 1.007 251 E CA 0.738 56.837 56.400 -0.500 0.000 0.849 251 E CB -0.153 29.254 29.700 -0.488 0.000 0.774 251 E HN 0.857 nan 8.360 nan 0.000 0.506 252 F N -2.283 117.291 119.950 -0.627 0.000 2.764 252 F HA 0.355 4.948 4.527 0.109 0.000 0.310 252 F C -0.033 175.588 175.800 -0.298 0.000 1.124 252 F CA -1.277 56.365 58.000 -0.597 0.000 1.252 252 F CB -0.316 38.310 39.000 -0.624 0.000 1.010 252 F HN -0.283 nan 8.300 nan 0.000 0.518 253 F N 3.718 123.418 119.950 -0.415 0.000 2.404 253 F HA 0.651 5.246 4.527 0.113 0.000 0.358 253 F C -0.461 175.116 175.800 -0.372 0.000 1.120 253 F CA -0.991 56.704 58.000 -0.509 0.000 1.144 253 F CB 0.566 39.258 39.000 -0.513 0.000 1.133 253 F HN -0.013 nan 8.300 nan 0.000 0.495 254 K N 5.064 125.021 120.400 -0.738 0.000 2.525 254 K HA 0.262 4.648 4.320 0.110 0.000 0.254 254 K C -1.159 175.200 176.600 -0.403 0.000 0.934 254 K CA -0.898 55.071 56.287 -0.529 0.000 0.802 254 K CB 1.887 34.154 32.500 -0.389 0.000 1.295 254 K HN 0.512 nan 8.250 nan 0.000 0.433 255 D N 1.397 121.611 120.400 -0.310 0.000 2.723 255 D HA -0.190 4.516 4.640 0.110 0.000 0.236 255 D C 0.773 176.917 176.300 -0.260 0.000 1.138 255 D CA 1.794 55.697 54.000 -0.161 0.000 0.676 255 D CB -1.306 39.532 40.800 0.064 0.000 1.069 255 D HN 1.099 nan 8.370 nan 0.000 0.430 256 G N -0.837 107.584 108.800 -0.631 0.000 2.175 256 G HA2 -0.385 3.640 3.960 0.110 0.000 0.265 256 G HA3 -0.385 3.640 3.960 0.110 0.000 0.265 256 G C 0.359 175.134 174.900 -0.209 0.000 0.979 256 G CA 1.163 46.019 45.100 -0.406 0.000 0.663 256 G HN 0.560 nan 8.290 nan 0.000 0.533 257 K N -1.304 118.875 120.400 -0.368 0.000 2.352 257 K HA 0.648 5.034 4.320 0.110 0.000 0.240 257 K C -1.208 175.263 176.600 -0.214 0.000 1.017 257 K CA -0.991 55.280 56.287 -0.027 0.000 0.851 257 K CB 1.458 34.123 32.500 0.275 0.000 1.261 257 K HN 0.060 nan 8.250 nan 0.000 0.451 258 Y N 0.543 120.987 120.300 0.240 0.000 2.334 258 Y HA 0.136 4.752 4.550 0.111 0.000 0.336 258 Y C -0.381 175.528 175.900 0.014 0.000 0.960 258 Y CA -0.779 57.460 58.100 0.232 0.000 1.164 258 Y CB 1.267 39.911 38.460 0.307 0.000 1.155 258 Y HN 0.451 nan 8.280 nan 0.000 0.478 259 D N 4.275 124.592 120.400 -0.138 0.000 2.456 259 D HA 0.195 4.901 4.640 0.110 0.000 0.219 259 D C 0.263 176.400 176.300 -0.272 0.000 1.126 259 D CA -0.025 53.688 54.000 -0.478 0.000 0.890 259 D CB 0.686 40.852 40.800 -1.057 0.000 1.025 259 D HN 0.633 nan 8.370 nan 0.000 0.511 260 L N 2.260 123.329 121.223 -0.256 0.000 2.650 260 L HA 0.092 4.497 4.340 0.110 0.000 0.235 260 L C 0.872 177.657 176.870 -0.141 0.000 1.149 260 L CA 0.383 55.024 54.840 -0.332 0.000 0.887 260 L CB 0.052 41.955 42.059 -0.261 0.000 1.021 260 L HN 0.245 nan 8.230 nan 0.000 0.441 261 D N -1.082 119.286 120.400 -0.053 0.000 2.650 261 D HA 0.002 4.708 4.640 0.110 0.000 0.265 261 D C 1.511 177.794 176.300 -0.028 0.000 1.339 261 D CA -0.396 53.584 54.000 -0.033 0.000 0.816 261 D CB 0.254 41.075 40.800 0.035 0.000 1.091 261 D HN 0.221 nan 8.370 nan 0.000 0.483 262 F N 0.784 120.652 119.950 -0.136 0.000 2.236 262 F HA -0.071 4.523 4.527 0.110 0.000 0.302 262 F C 1.425 177.206 175.800 -0.031 0.000 1.073 262 F CA 1.098 59.038 58.000 -0.100 0.000 1.336 262 F CB -0.253 38.703 39.000 -0.074 0.000 1.040 262 F HN -0.142 nan 8.300 nan 0.000 0.507 263 K N 0.330 120.297 120.400 -0.721 0.000 2.486 263 K HA -0.069 4.317 4.320 0.110 0.000 0.194 263 K C 0.253 176.725 176.600 -0.213 0.000 1.033 263 K CA 0.246 56.206 56.287 -0.544 0.000 1.004 263 K CB -0.402 31.718 32.500 -0.634 0.000 0.798 263 K HN 0.184 nan 8.250 nan 0.000 0.495 264 N N 1.652 120.275 118.700 -0.128 0.000 2.406 264 N HA 0.051 4.857 4.740 0.110 0.000 0.251 264 N C -2.084 173.438 175.510 0.020 0.000 1.069 264 N CA -2.187 50.840 53.050 -0.038 0.000 0.947 264 N CB 1.291 39.772 38.487 -0.011 0.000 1.111 264 N HN -0.166 nan 8.380 nan 0.000 0.497 265 P HA -0.057 nan 4.420 nan 0.000 0.223 265 P C -0.244 177.098 177.300 0.070 0.000 1.144 265 P CA 1.139 64.267 63.100 0.046 0.000 0.783 265 P CB 0.317 32.034 31.700 0.028 0.000 0.771 266 N N -0.951 117.787 118.700 0.063 0.000 2.401 266 N HA 0.047 4.853 4.740 0.110 0.000 0.264 266 N C -0.104 175.461 175.510 0.091 0.000 1.238 266 N CA -0.021 53.069 53.050 0.066 0.000 0.889 266 N CB 0.281 38.790 38.487 0.035 0.000 1.196 266 N HN -0.005 nan 8.380 nan 0.000 0.511 267 S N 1.173 116.964 115.700 0.152 0.000 2.558 267 S HA -0.122 4.414 4.470 0.110 0.000 0.293 267 S C 0.155 174.887 174.600 0.219 0.000 1.292 267 S CA -0.060 58.278 58.200 0.230 0.000 1.063 267 S CB 0.428 63.854 63.200 0.376 0.000 0.831 267 S HN 0.169 nan 8.310 nan 0.000 0.499 268 D N 3.562 124.051 120.400 0.149 0.000 2.367 268 D HA 0.129 4.835 4.640 0.110 0.000 0.255 268 D C 1.008 177.182 176.300 -0.210 0.000 1.300 268 D CA 0.114 54.112 54.000 -0.004 0.000 0.959 268 D CB 0.416 41.224 40.800 0.012 0.000 1.064 268 D HN 0.587 nan 8.370 nan 0.000 0.509 269 K N 0.971 121.011 120.400 -0.600 0.000 2.160 269 K HA -0.181 4.205 4.320 0.110 0.000 0.206 269 K C 1.950 178.061 176.600 -0.816 0.000 1.047 269 K CA 1.363 56.775 56.287 -1.458 0.000 0.930 269 K CB -0.005 31.746 32.500 -1.250 0.000 0.720 269 K HN 0.387 nan 8.250 nan 0.000 0.450 270 S N 0.725 116.193 115.700 -0.387 0.000 2.469 270 S HA -0.071 4.465 4.470 0.110 0.000 0.238 270 S C 1.455 176.006 174.600 -0.083 0.000 0.998 270 S CA 0.822 58.906 58.200 -0.194 0.000 0.957 270 S CB 0.019 63.148 63.200 -0.119 0.000 0.764 270 S HN 0.106 nan 8.310 nan 0.000 0.514 271 K N 0.017 120.395 120.400 -0.037 0.000 2.379 271 K HA 0.158 4.544 4.320 0.110 0.000 0.194 271 K C -0.149 176.625 176.600 0.291 0.000 1.031 271 K CA -0.222 56.136 56.287 0.119 0.000 1.037 271 K CB -0.256 32.330 32.500 0.143 0.000 0.824 271 K HN 0.467 nan 8.250 nan 0.000 0.516 272 W N 2.242 123.562 121.300 0.033 0.000 2.231 272 W HA 0.104 4.830 4.660 0.110 0.000 0.341 272 W C 0.738 177.306 176.519 0.081 0.000 1.298 272 W CA -0.813 56.569 57.345 0.061 0.000 1.266 272 W CB -0.342 29.149 29.460 0.050 0.000 1.172 272 W HN -0.149 nan 8.180 nan 0.000 0.568 273 L N 2.933 124.365 121.223 0.349 0.000 2.343 273 L HA 0.401 4.807 4.340 0.110 0.000 0.275 273 L C 1.109 178.184 176.870 0.342 0.000 1.056 273 L CA -0.874 54.124 54.840 0.265 0.000 0.804 273 L CB 1.000 43.163 42.059 0.173 0.000 1.203 273 L HN 0.430 nan 8.230 nan 0.000 0.440 274 T N -1.638 113.072 114.554 0.259 0.000 2.816 274 T HA 0.198 4.614 4.350 0.110 0.000 0.282 274 T C 1.333 176.234 174.700 0.336 0.000 0.993 274 T CA -0.112 62.161 62.100 0.288 0.000 0.994 274 T CB 1.477 70.454 68.868 0.181 0.000 1.025 274 T HN 0.716 nan 8.240 nan 0.000 0.529 275 G N 1.090 110.124 108.800 0.390 0.000 2.469 275 G HA2 -0.090 3.935 3.960 0.110 0.000 0.219 275 G HA3 -0.090 3.935 3.960 0.110 0.000 0.219 275 G C -0.855 174.169 174.900 0.208 0.000 1.150 275 G CA 0.560 45.874 45.100 0.356 0.000 0.763 275 G HN 0.652 nan 8.290 nan 0.000 0.561 276 P HA -0.017 nan 4.420 nan 0.000 0.217 276 P C 1.792 179.157 177.300 0.109 0.000 1.151 276 P CA 1.035 64.197 63.100 0.103 0.000 0.828 276 P CB 0.014 31.749 31.700 0.058 0.000 0.788 277 Q N -0.827 119.029 119.800 0.094 0.000 2.079 277 Q HA -0.125 4.280 4.340 0.110 0.000 0.200 277 Q C 2.114 178.095 176.000 -0.030 0.000 0.974 277 Q CA 0.969 56.805 55.803 0.054 0.000 0.840 277 Q CB -0.787 27.993 28.738 0.069 0.000 0.898 277 Q HN 0.126 nan 8.270 nan 0.000 0.430 278 L N 0.465 121.640 121.223 -0.080 0.000 2.093 278 L HA -0.093 4.313 4.340 0.110 0.000 0.208 278 L C 2.093 178.631 176.870 -0.553 0.000 1.085 278 L CA 1.825 56.426 54.840 -0.399 0.000 0.755 278 L CB -0.590 41.135 42.059 -0.557 0.000 0.904 278 L HN 0.128 nan 8.230 nan 0.000 0.435 279 A N -0.810 121.948 122.820 -0.104 0.000 1.933 279 A HA -0.207 4.179 4.320 0.110 0.000 0.218 279 A C 1.983 179.687 177.584 0.199 0.000 1.175 279 A CA 1.821 53.907 52.037 0.081 0.000 0.628 279 A CB -0.743 18.501 19.000 0.408 0.000 0.814 279 A HN 0.539 nan 8.150 nan 0.000 0.444 280 D N -0.205 120.294 120.400 0.166 0.000 2.144 280 D HA -0.141 4.564 4.640 0.110 0.000 0.199 280 D C 1.937 178.310 176.300 0.123 0.000 0.984 280 D CA 1.192 55.315 54.000 0.205 0.000 0.834 280 D CB -0.385 40.490 40.800 0.126 0.000 0.955 280 D HN 0.479 nan 8.370 nan 0.000 0.465 281 L N 0.132 121.323 121.223 -0.053 0.000 1.989 281 L HA -0.271 4.135 4.340 0.110 0.000 0.211 281 L C 2.415 179.285 176.870 0.000 0.000 1.071 281 L CA 1.461 56.244 54.840 -0.095 0.000 0.749 281 L CB -0.331 41.559 42.059 -0.280 0.000 0.890 281 L HN -0.031 nan 8.230 nan 0.000 0.431 282 Y N -0.304 119.953 120.300 -0.071 0.000 2.165 282 Y HA -0.289 4.328 4.550 0.112 0.000 0.286 282 Y C 2.831 178.733 175.900 0.003 0.000 1.155 282 Y CA 1.378 59.417 58.100 -0.102 0.000 1.164 282 Y CB -1.225 37.049 38.460 -0.310 0.000 0.978 282 Y HN 0.345 nan 8.280 nan 0.000 0.513 283 H N -1.056 118.212 119.070 0.329 0.000 2.387 283 H HA -0.117 4.503 4.556 0.105 0.000 0.299 283 H C 2.381 177.807 175.328 0.163 0.000 1.099 283 H CA 1.492 57.688 56.048 0.246 0.000 1.315 283 H CB -0.218 29.666 29.762 0.204 0.000 1.380 283 H HN 0.263 nan 8.280 nan 0.000 0.513 284 S N 0.479 116.328 115.700 0.248 0.000 2.359 284 S HA -0.101 4.434 4.470 0.110 0.000 0.224 284 S C 2.477 177.184 174.600 0.177 0.000 1.035 284 S CA 0.789 59.091 58.200 0.170 0.000 1.018 284 S CB -0.231 63.049 63.200 0.133 0.000 0.876 284 S HN 0.267 nan 8.310 nan 0.000 0.448 285 L N 0.557 121.917 121.223 0.229 0.000 2.046 285 L HA -0.128 4.278 4.340 0.110 0.000 0.208 285 L C 2.509 179.551 176.870 0.287 0.000 1.077 285 L CA 1.193 56.228 54.840 0.325 0.000 0.747 285 L CB -0.597 41.638 42.059 0.293 0.000 0.896 285 L HN 0.337 nan 8.230 nan 0.000 0.432 286 M N -0.188 119.532 119.600 0.200 0.000 2.108 286 M HA -0.241 4.305 4.480 0.110 0.000 0.261 286 M C 2.391 178.764 176.300 0.121 0.000 1.066 286 M CA 1.768 57.159 55.300 0.150 0.000 1.107 286 M CB -0.367 32.305 32.600 0.119 0.000 1.356 286 M HN 0.115 nan 8.290 nan 0.000 0.406 287 K N 0.091 120.558 120.400 0.112 0.000 2.148 287 K HA -0.133 4.253 4.320 0.110 0.000 0.204 287 K C 2.111 178.702 176.600 -0.015 0.000 1.050 287 K CA 1.252 57.573 56.287 0.056 0.000 0.942 287 K CB 0.124 32.660 32.500 0.060 0.000 0.724 287 K HN 0.239 nan 8.250 nan 0.000 0.446 288 R N -1.113 119.341 120.500 -0.076 0.000 2.075 288 R HA 0.046 4.451 4.340 0.110 0.000 0.220 288 R C 0.146 176.204 176.300 -0.403 0.000 1.118 288 R CA 0.734 56.631 56.100 -0.338 0.000 0.986 288 R CB 0.202 30.107 30.300 -0.658 0.000 0.884 288 R HN 0.050 nan 8.270 nan 0.000 0.439 289 Y N -0.028 120.308 120.300 0.061 0.000 2.534 289 Y HA 0.302 4.917 4.550 0.108 0.000 0.329 289 Y C -1.834 174.097 175.900 0.052 0.000 1.154 289 Y CA -3.097 55.038 58.100 0.059 0.000 1.192 289 Y CB 0.691 39.196 38.460 0.075 0.000 1.275 289 Y HN -0.008 nan 8.280 nan 0.000 0.491 290 P HA 0.154 nan 4.420 nan 0.000 0.225 290 P C -0.520 176.850 177.300 0.116 0.000 1.768 290 P CA 0.460 63.638 63.100 0.129 0.000 0.943 290 P CB -0.610 31.151 31.700 0.100 0.000 1.936 291 I N 1.200 121.849 120.570 0.130 0.000 2.416 291 I HA 0.016 4.252 4.170 0.110 0.000 0.288 291 I C 1.661 177.830 176.117 0.087 0.000 1.051 291 I CA -0.231 61.128 61.300 0.098 0.000 1.375 291 I CB 1.619 39.676 38.000 0.095 0.000 1.407 291 I HN -0.038 nan 8.210 nan 0.000 0.516 292 V N 1.522 121.498 119.914 0.104 0.000 3.477 292 V HA 0.350 4.536 4.120 0.110 0.000 0.297 292 V C 0.279 176.482 176.094 0.183 0.000 1.433 292 V CA -0.040 62.354 62.300 0.156 0.000 1.052 292 V CB 0.390 32.350 31.823 0.228 0.000 0.895 292 V HN 0.656 nan 8.190 nan 0.000 0.438 293 S N 0.051 115.822 115.700 0.119 0.000 2.543 293 S HA 0.762 5.298 4.470 0.110 0.000 0.273 293 S C -1.404 173.178 174.600 -0.029 0.000 1.152 293 S CA -0.486 57.753 58.200 0.065 0.000 0.910 293 S CB 1.676 64.928 63.200 0.088 0.000 1.105 293 S HN 0.348 nan 8.310 nan 0.000 0.465 294 I N 3.399 123.921 120.570 -0.080 0.000 2.478 294 I HA 0.437 4.673 4.170 0.110 0.000 0.287 294 I C -0.294 175.713 176.117 -0.184 0.000 1.042 294 I CA -0.511 60.676 61.300 -0.189 0.000 1.067 294 I CB 1.969 39.800 38.000 -0.282 0.000 1.233 294 I HN 0.648 nan 8.210 nan 0.000 0.431 295 E N 5.910 125.983 120.200 -0.212 0.000 2.179 295 E HA 0.181 4.596 4.350 0.110 0.000 0.275 295 E C -0.775 175.694 176.600 -0.218 0.000 0.945 295 E CA -0.418 55.895 56.400 -0.145 0.000 0.792 295 E CB 1.039 30.680 29.700 -0.097 0.000 1.125 295 E HN 0.532 nan 8.360 nan 0.000 0.397 296 D N 3.911 124.254 120.400 -0.094 0.000 2.686 296 D HA -0.146 4.560 4.640 0.110 0.000 0.235 296 D C -1.763 174.177 176.300 -0.601 0.000 1.160 296 D CA 0.552 54.449 54.000 -0.172 0.000 0.645 296 D CB -0.548 40.224 40.800 -0.048 0.000 1.039 296 D HN 0.473 nan 8.370 nan 0.000 0.423 297 P HA -0.123 nan 4.420 nan 0.000 0.220 297 P C 0.400 176.736 177.300 -1.606 0.000 1.148 297 P CA 1.135 63.487 63.100 -1.246 0.000 0.803 297 P CB 0.221 31.117 31.700 -1.340 0.000 0.782 298 F N -0.941 118.338 119.950 -1.118 0.000 2.631 298 F HA 0.620 5.211 4.527 0.106 0.000 0.328 298 F C 0.756 176.368 175.800 -0.313 0.000 1.067 298 F CA -1.561 55.971 58.000 -0.780 0.000 0.969 298 F CB 0.448 38.962 39.000 -0.810 0.000 1.332 298 F HN -0.219 nan 8.300 nan 0.000 0.490 299 A N 0.439 123.239 122.820 -0.034 0.000 2.475 299 A HA 0.124 4.510 4.320 0.110 0.000 0.239 299 A C 1.313 178.921 177.584 0.041 0.000 1.087 299 A CA 0.137 52.057 52.037 -0.196 0.000 0.779 299 A CB -0.122 18.340 19.000 -0.897 0.000 1.036 299 A HN 0.943 nan 8.150 nan 0.000 0.506 300 E N -0.238 119.929 120.200 -0.055 0.000 2.401 300 E HA -0.156 4.260 4.350 0.110 0.000 0.199 300 E C -0.464 175.997 176.600 -0.232 0.000 1.023 300 E CA 1.440 57.787 56.400 -0.088 0.000 0.859 300 E CB -0.015 29.673 29.700 -0.020 0.000 0.780 300 E HN 0.635 nan 8.360 nan 0.000 0.523 301 D N 0.546 120.821 120.400 -0.207 0.000 2.556 301 D HA 0.006 4.712 4.640 0.110 0.000 0.237 301 D C -0.377 175.779 176.300 -0.241 0.000 1.296 301 D CA -0.057 53.794 54.000 -0.248 0.000 0.807 301 D CB 0.379 41.250 40.800 0.117 0.000 1.084 301 D HN 0.014 nan 8.370 nan 0.000 0.510 302 D N -0.039 120.243 120.400 -0.196 0.000 3.085 302 D HA 0.022 4.728 4.640 0.110 0.000 0.243 302 D C 1.118 177.509 176.300 0.152 0.000 1.232 302 D CA -0.351 53.658 54.000 0.016 0.000 0.913 302 D CB -0.347 40.427 40.800 -0.045 0.000 1.108 302 D HN 0.099 nan 8.370 nan 0.000 0.468 303 W N 0.700 122.092 121.300 0.154 0.000 2.280 303 W HA -0.260 4.463 4.660 0.104 0.000 0.332 303 W C 2.326 178.944 176.519 0.164 0.000 1.300 303 W CA 1.464 58.872 57.345 0.105 0.000 1.274 303 W CB -0.412 29.060 29.460 0.020 0.000 1.141 303 W HN 0.293 nan 8.180 nan 0.000 0.474 304 E N 0.342 120.746 120.200 0.340 0.000 2.097 304 E HA -0.278 4.138 4.350 0.110 0.000 0.196 304 E C 2.250 178.947 176.600 0.161 0.000 1.000 304 E CA 1.626 58.163 56.400 0.228 0.000 0.804 304 E CB -0.351 29.447 29.700 0.163 0.000 0.740 304 E HN 0.223 nan 8.360 nan 0.000 0.454 305 A N 0.408 123.261 122.820 0.054 0.000 1.902 305 A HA -0.185 4.201 4.320 0.110 0.000 0.217 305 A C 1.778 179.147 177.584 -0.358 0.000 1.181 305 A CA 1.473 53.322 52.037 -0.313 0.000 0.623 305 A CB -1.117 17.560 19.000 -0.538 0.000 0.818 305 A HN 0.490 nan 8.150 nan 0.000 0.443 306 W N 0.400 121.591 121.300 -0.181 0.000 2.354 306 W HA -0.098 4.622 4.660 0.100 0.000 0.315 306 W C 2.895 179.517 176.519 0.171 0.000 1.206 306 W CA 1.681 59.051 57.345 0.041 0.000 1.290 306 W CB -0.729 28.772 29.460 0.068 0.000 1.152 306 W HN 0.252 nan 8.180 nan 0.000 0.489 307 S N -1.364 114.592 115.700 0.426 0.000 2.370 307 S HA -0.282 4.254 4.470 0.110 0.000 0.226 307 S C 1.709 176.489 174.600 0.300 0.000 1.033 307 S CA 1.578 59.984 58.200 0.344 0.000 1.011 307 S CB -0.806 62.561 63.200 0.279 0.000 0.852 307 S HN 0.367 nan 8.310 nan 0.000 0.457 308 H N -0.137 119.037 119.070 0.174 0.000 2.321 308 H HA -0.102 4.523 4.556 0.115 0.000 0.300 308 H C 2.113 177.551 175.328 0.183 0.000 1.087 308 H CA 1.737 57.866 56.048 0.135 0.000 1.319 308 H CB -0.374 29.429 29.762 0.068 0.000 1.379 308 H HN 0.450 nan 8.280 nan 0.000 0.501 309 F N 0.720 120.699 119.950 0.048 0.000 2.146 309 F HA -0.159 4.442 4.527 0.124 0.000 0.298 309 F C 2.375 178.229 175.800 0.090 0.000 1.096 309 F CA 1.115 59.163 58.000 0.080 0.000 1.275 309 F CB -0.998 38.075 39.000 0.121 0.000 1.008 309 F HN 0.103 nan 8.300 nan 0.000 0.480 310 F N 2.310 122.250 119.950 -0.016 0.000 2.154 310 F HA -0.264 4.317 4.527 0.089 0.000 0.301 310 F C 2.359 178.056 175.800 -0.172 0.000 1.087 310 F CA 2.374 60.307 58.000 -0.112 0.000 1.274 310 F CB -0.579 38.460 39.000 0.066 0.000 1.009 310 F HN 0.091 nan 8.300 nan 0.000 0.485 311 K N -1.003 119.307 120.400 -0.149 0.000 2.362 311 K HA -0.089 4.296 4.320 0.110 0.000 0.200 311 K C 1.544 177.971 176.600 -0.289 0.000 1.046 311 K CA 1.616 57.777 56.287 -0.209 0.000 0.952 311 K CB -0.848 31.597 32.500 -0.091 0.000 0.753 311 K HN 0.438 nan 8.250 nan 0.000 0.466 312 T N -2.323 112.037 114.554 -0.323 0.000 3.014 312 T HA 0.324 4.740 4.350 0.110 0.000 0.250 312 T C 0.822 175.364 174.700 -0.264 0.000 1.060 312 T CA -0.217 61.738 62.100 -0.242 0.000 1.040 312 T CB 0.254 69.045 68.868 -0.127 0.000 0.971 312 T HN 0.224 nan 8.240 nan 0.000 0.497 313 A N 0.909 123.396 122.820 -0.554 0.000 2.354 313 A HA 0.663 5.049 4.320 0.110 0.000 0.281 313 A C 1.197 178.507 177.584 -0.456 0.000 1.174 313 A CA -0.253 51.426 52.037 -0.596 0.000 0.828 313 A CB 0.186 18.606 19.000 -0.968 0.000 1.099 313 A HN 0.484 nan 8.150 nan 0.000 0.516 314 G N 2.039 110.673 108.800 -0.277 0.000 3.523 314 G HA2 0.455 4.480 3.960 0.110 0.000 0.270 314 G HA3 0.455 4.480 3.960 0.110 0.000 0.270 314 G C 0.234 175.020 174.900 -0.191 0.000 1.134 314 G CA 0.417 45.384 45.100 -0.222 0.000 0.825 314 G HN 0.941 nan 8.290 nan 0.000 0.534 315 I N -5.053 115.387 120.570 -0.216 0.000 3.279 315 I HA 0.540 4.776 4.170 0.110 0.000 0.315 315 I C -0.371 175.635 176.117 -0.184 0.000 1.187 315 I CA -1.565 59.642 61.300 -0.155 0.000 0.953 315 I CB 1.582 39.545 38.000 -0.062 0.000 1.279 315 I HN -0.119 nan 8.210 nan 0.000 0.465 316 Q N 2.032 121.738 119.800 -0.157 0.000 2.286 316 Q HA 0.219 4.625 4.340 0.110 0.000 0.290 316 Q C -1.292 174.685 176.000 -0.037 0.000 1.049 316 Q CA 0.069 55.779 55.803 -0.156 0.000 0.923 316 Q CB 0.638 29.352 28.738 -0.040 0.000 1.183 316 Q HN 0.481 nan 8.270 nan 0.000 0.383 317 I N 5.759 126.343 120.570 0.022 0.000 2.382 317 I HA 0.238 4.474 4.170 0.110 0.000 0.285 317 I C -0.507 175.634 176.117 0.039 0.000 1.007 317 I CA -0.600 60.758 61.300 0.098 0.000 1.142 317 I CB 1.188 39.370 38.000 0.305 0.000 1.289 317 I HN 0.402 nan 8.210 nan 0.000 0.453 318 V N 5.535 125.476 119.914 0.045 0.000 2.439 318 V HA 0.632 4.818 4.120 0.110 0.000 0.282 318 V C 0.668 176.863 176.094 0.170 0.000 1.039 318 V CA -0.688 61.630 62.300 0.031 0.000 0.913 318 V CB 1.520 33.334 31.823 -0.016 0.000 0.983 318 V HN 0.827 nan 8.190 nan 0.000 0.460 319 A N 2.916 125.784 122.820 0.080 0.000 2.290 319 A HA 0.644 5.030 4.320 0.110 0.000 0.310 319 A C 0.117 177.741 177.584 0.066 0.000 1.202 319 A CA -0.233 51.842 52.037 0.063 0.000 0.837 319 A CB 1.052 19.969 19.000 -0.139 0.000 1.139 319 A HN 0.895 nan 8.150 nan 0.000 0.509 320 D N 0.449 120.896 120.400 0.079 0.000 3.074 320 D HA 0.026 4.732 4.640 0.110 0.000 0.227 320 D C 0.615 176.928 176.300 0.021 0.000 1.553 320 D CA 0.424 54.454 54.000 0.050 0.000 1.347 320 D CB 0.170 41.000 40.800 0.051 0.000 1.021 320 D HN 0.353 nan 8.370 nan 0.000 0.260 321 D N 0.279 120.695 120.400 0.025 0.000 2.264 321 D HA -0.070 4.635 4.640 0.110 0.000 0.208 321 D C 2.061 178.345 176.300 -0.028 0.000 0.966 321 D CA 0.234 54.239 54.000 0.007 0.000 0.864 321 D CB 0.007 40.804 40.800 -0.005 0.000 0.933 321 D HN 0.161 nan 8.370 nan 0.000 0.499 322 L N 0.815 121.966 121.223 -0.119 0.000 2.042 322 L HA -0.164 4.242 4.340 0.110 0.000 0.210 322 L C 2.149 178.875 176.870 -0.239 0.000 1.076 322 L CA 2.023 56.629 54.840 -0.390 0.000 0.749 322 L CB -0.629 40.845 42.059 -0.974 0.000 0.893 322 L HN 0.093 nan 8.230 nan 0.000 0.432 323 T N -4.259 110.222 114.554 -0.122 0.000 2.990 323 T HA 0.115 4.531 4.350 0.110 0.000 0.249 323 T C 1.013 175.713 174.700 -0.001 0.000 1.039 323 T CA 0.415 62.496 62.100 -0.032 0.000 1.036 323 T CB -0.546 68.333 68.868 0.017 0.000 0.994 323 T HN 0.617 nan 8.240 nan 0.000 0.489 324 V N 0.612 120.534 119.914 0.012 0.000 5.043 324 V HA -0.277 3.909 4.120 0.110 0.000 0.267 324 V C 0.429 176.533 176.094 0.016 0.000 0.597 324 V CA 0.875 63.192 62.300 0.027 0.000 0.703 324 V CB -3.541 28.315 31.823 0.056 0.000 0.558 324 V HN 0.752 nan 8.190 nan 0.000 1.038 325 T N -1.317 113.242 114.554 0.009 0.000 3.935 325 T HA -0.270 4.146 4.350 0.110 0.000 0.346 325 T C 0.249 174.938 174.700 -0.018 0.000 0.758 325 T CA 1.561 63.660 62.100 -0.002 0.000 1.874 325 T CB -1.596 67.276 68.868 0.008 0.000 1.875 325 T HN 1.290 nan 8.240 nan 0.000 0.802 326 N N 0.872 119.558 118.700 -0.024 0.000 2.476 326 N HA 0.293 5.098 4.740 0.110 0.000 0.257 326 N C -1.741 173.731 175.510 -0.063 0.000 0.970 326 N CA -2.324 50.705 53.050 -0.035 0.000 0.938 326 N CB 2.028 40.501 38.487 -0.024 0.000 1.144 326 N HN -0.067 nan 8.380 nan 0.000 0.500 327 P HA -0.155 nan 4.420 nan 0.000 0.216 327 P C 0.817 178.049 177.300 -0.112 0.000 1.153 327 P CA 1.643 64.680 63.100 -0.105 0.000 0.858 327 P CB 0.494 32.138 31.700 -0.093 0.000 0.789 328 K N -0.435 119.912 120.400 -0.090 0.000 2.026 328 K HA -0.113 4.273 4.320 0.110 0.000 0.208 328 K C 2.290 178.828 176.600 -0.102 0.000 1.048 328 K CA 1.322 57.551 56.287 -0.096 0.000 0.929 328 K CB -0.297 32.155 32.500 -0.081 0.000 0.713 328 K HN 0.107 nan 8.250 nan 0.000 0.439 329 R N 0.584 121.039 120.500 -0.074 0.000 2.090 329 R HA -0.009 4.397 4.340 0.110 0.000 0.228 329 R C 2.357 178.647 176.300 -0.018 0.000 1.110 329 R CA 1.015 57.098 56.100 -0.027 0.000 0.973 329 R CB -0.348 29.952 30.300 0.000 0.000 0.869 329 R HN 0.205 nan 8.270 nan 0.000 0.440 330 I N 0.909 121.426 120.570 -0.088 0.000 2.226 330 I HA -0.270 3.966 4.170 0.110 0.000 0.245 330 I C 2.634 178.596 176.117 -0.257 0.000 1.100 330 I CA 1.241 62.432 61.300 -0.181 0.000 1.374 330 I CB -0.429 37.413 38.000 -0.264 0.000 1.057 330 I HN 0.164 nan 8.210 nan 0.000 0.413 331 A N 0.457 123.144 122.820 -0.221 0.000 1.940 331 A HA -0.225 4.161 4.320 0.110 0.000 0.219 331 A C 2.378 179.840 177.584 -0.203 0.000 1.176 331 A CA 2.543 54.447 52.037 -0.221 0.000 0.631 331 A CB -1.108 17.785 19.000 -0.178 0.000 0.814 331 A HN 0.415 nan 8.150 nan 0.000 0.446 332 T N 0.277 114.704 114.554 -0.210 0.000 2.708 332 T HA 0.004 4.420 4.350 0.110 0.000 0.266 332 T C 2.239 176.780 174.700 -0.265 0.000 1.037 332 T CA 1.565 63.458 62.100 -0.345 0.000 1.146 332 T CB -0.480 68.042 68.868 -0.578 0.000 0.865 332 T HN 0.608 nan 8.240 nan 0.000 0.435 333 A N 1.095 123.924 122.820 0.016 0.000 1.902 333 A HA -0.015 4.371 4.320 0.110 0.000 0.217 333 A C 2.305 180.032 177.584 0.239 0.000 1.181 333 A CA 1.194 53.416 52.037 0.309 0.000 0.623 333 A CB -0.840 18.421 19.000 0.435 0.000 0.818 333 A HN 0.492 nan 8.150 nan 0.000 0.443 334 I N -0.557 120.029 120.570 0.026 0.000 2.163 334 I HA -0.256 3.980 4.170 0.110 0.000 0.243 334 I C 2.686 178.818 176.117 0.025 0.000 1.085 334 I CA 1.751 63.045 61.300 -0.010 0.000 1.347 334 I CB -0.224 37.571 38.000 -0.342 0.000 1.044 334 I HN 0.401 nan 8.210 nan 0.000 0.408 335 E N 1.500 121.667 120.200 -0.056 0.000 2.110 335 E HA -0.230 4.186 4.350 0.110 0.000 0.193 335 E C 1.878 178.468 176.600 -0.017 0.000 0.988 335 E CA 1.389 57.758 56.400 -0.052 0.000 0.804 335 E CB 0.036 29.674 29.700 -0.104 0.000 0.745 335 E HN 0.453 nan 8.360 nan 0.000 0.458 336 K N 0.511 120.899 120.400 -0.020 0.000 2.525 336 K HA 0.011 4.397 4.320 0.110 0.000 0.192 336 K C 0.197 176.852 176.600 0.091 0.000 1.029 336 K CA 0.084 56.390 56.287 0.031 0.000 1.029 336 K CB 0.085 32.600 32.500 0.025 0.000 0.814 336 K HN 0.039 nan 8.250 nan 0.000 0.503 337 K N -0.503 119.939 120.400 0.071 0.000 3.156 337 K HA -0.246 4.140 4.320 0.110 0.000 0.266 337 K C 0.601 177.083 176.600 -0.197 0.000 0.966 337 K CA 0.205 56.474 56.287 -0.030 0.000 0.719 337 K CB -1.331 31.231 32.500 0.103 0.000 1.333 337 K HN 0.351 nan 8.250 nan 0.000 0.468 338 A N -0.151 122.618 122.820 -0.085 0.000 2.021 338 A HA 0.408 4.794 4.320 0.110 0.000 0.216 338 A C 0.879 178.384 177.584 -0.132 0.000 1.163 338 A CA 1.392 53.453 52.037 0.041 0.000 0.676 338 A CB 0.243 19.316 19.000 0.121 0.000 0.818 338 A HN 0.656 nan 8.150 nan 0.000 0.453 339 A N -0.803 121.637 122.820 -0.634 0.000 2.515 339 A HA 0.575 4.961 4.320 0.110 0.000 0.299 339 A C -1.185 175.562 177.584 -1.394 0.000 1.179 339 A CA 0.245 51.821 52.037 -0.768 0.000 0.656 339 A CB 0.467 19.215 19.000 -0.421 0.000 1.306 339 A HN 0.285 nan 8.150 nan 0.000 0.459 340 D N -1.510 118.236 120.400 -1.089 0.000 2.651 340 D HA 0.534 5.240 4.640 0.110 0.000 0.280 340 D C -0.291 175.596 176.300 -0.688 0.000 1.496 340 D CA 0.746 54.086 54.000 -1.099 0.000 0.792 340 D CB 0.400 41.128 40.800 -0.121 0.000 1.144 340 D HN 1.295 nan 8.370 nan 0.000 0.470 341 A N 0.132 122.466 122.820 -0.811 0.000 2.566 341 A HA 0.606 4.991 4.320 0.110 0.000 0.297 341 A C -2.061 175.498 177.584 -0.041 0.000 1.059 341 A CA -0.910 51.028 52.037 -0.166 0.000 0.691 341 A CB 1.477 20.498 19.000 0.035 0.000 1.282 341 A HN 0.190 nan 8.150 nan 0.000 0.401 342 L N 1.744 123.101 121.223 0.222 0.000 2.317 342 L HA 0.804 5.210 4.340 0.110 0.000 0.281 342 L C -1.114 175.806 176.870 0.083 0.000 1.024 342 L CA -0.687 54.284 54.840 0.219 0.000 0.810 342 L CB 1.451 43.623 42.059 0.189 0.000 1.240 342 L HN 0.685 nan 8.230 nan 0.000 0.427 343 L N 5.579 126.841 121.223 0.065 0.000 2.255 343 L HA 0.451 4.857 4.340 0.110 0.000 0.289 343 L C -0.816 176.080 176.870 0.044 0.000 1.046 343 L CA 0.080 54.944 54.840 0.041 0.000 0.816 343 L CB 0.906 42.988 42.059 0.039 0.000 1.197 343 L HN 0.716 nan 8.230 nan 0.000 0.427 344 L N 6.097 127.344 121.223 0.041 0.000 2.261 344 L HA 0.415 4.821 4.340 0.110 0.000 0.289 344 L C -0.637 176.272 176.870 0.064 0.000 1.059 344 L CA -0.236 54.629 54.840 0.041 0.000 0.816 344 L CB 0.097 42.174 42.059 0.032 0.000 1.191 344 L HN 0.612 nan 8.230 nan 0.000 0.431 345 K N 4.215 124.648 120.400 0.055 0.000 2.507 345 K HA 0.176 4.562 4.320 0.110 0.000 0.253 345 K C 0.937 177.561 176.600 0.040 0.000 0.969 345 K CA -0.454 55.868 56.287 0.058 0.000 0.908 345 K CB 1.917 34.447 32.500 0.051 0.000 1.127 345 K HN 0.564 nan 8.250 nan 0.000 0.437 346 V N 0.311 120.252 119.914 0.045 0.000 2.453 346 V HA -0.301 3.885 4.120 0.110 0.000 0.252 346 V C 1.591 177.678 176.094 -0.012 0.000 1.068 346 V CA 2.069 64.376 62.300 0.012 0.000 1.070 346 V CB -0.520 31.291 31.823 -0.019 0.000 0.664 346 V HN 0.886 nan 8.190 nan 0.000 0.461 347 N N 0.042 118.736 118.700 -0.010 0.000 2.461 347 N HA -0.085 4.720 4.740 0.110 0.000 0.188 347 N C 1.685 177.189 175.510 -0.009 0.000 1.134 347 N CA 1.049 54.087 53.050 -0.020 0.000 0.878 347 N CB -0.119 38.351 38.487 -0.028 0.000 0.972 347 N HN 0.706 nan 8.380 nan 0.000 0.456 348 Q N -0.344 119.458 119.800 0.003 0.000 2.245 348 Q HA 0.080 4.486 4.340 0.110 0.000 0.201 348 Q C 1.288 177.293 176.000 0.007 0.000 0.955 348 Q CA 0.763 56.571 55.803 0.009 0.000 0.870 348 Q CB 0.235 28.983 28.738 0.018 0.000 0.945 348 Q HN 0.327 nan 8.270 nan 0.000 0.461 349 I N -1.906 118.665 120.570 0.002 0.000 3.039 349 I HA 0.172 4.408 4.170 0.110 0.000 0.270 349 I C 1.203 177.316 176.117 -0.007 0.000 1.150 349 I CA 1.442 62.741 61.300 -0.002 0.000 1.448 349 I CB 0.793 38.791 38.000 -0.004 0.000 1.197 349 I HN 0.221 nan 8.210 nan 0.000 0.450 350 G N 0.112 108.903 108.800 -0.014 0.000 2.218 350 G HA2 -0.188 3.837 3.960 0.110 0.000 0.216 350 G HA3 -0.188 3.837 3.960 0.110 0.000 0.216 350 G C 0.528 175.415 174.900 -0.022 0.000 0.994 350 G CA 0.307 45.395 45.100 -0.021 0.000 0.637 350 G HN 0.727 nan 8.290 nan 0.000 0.505 351 T N -2.199 112.347 114.554 -0.014 0.000 2.903 351 T HA 0.667 5.083 4.350 0.110 0.000 0.299 351 T C 0.897 175.594 174.700 -0.004 0.000 1.093 351 T CA 0.004 62.100 62.100 -0.006 0.000 1.002 351 T CB 2.095 70.973 68.868 0.016 0.000 1.127 351 T HN 0.872 nan 8.240 nan 0.000 0.488 352 L N 1.933 123.157 121.223 0.002 0.000 2.056 352 L HA 0.104 4.510 4.340 0.110 0.000 0.207 352 L C 2.550 179.448 176.870 0.047 0.000 1.078 352 L CA 1.924 56.784 54.840 0.035 0.000 0.749 352 L CB -1.318 40.781 42.059 0.066 0.000 0.901 352 L HN 0.860 nan 8.230 nan 0.000 0.433 353 S N -0.178 115.545 115.700 0.040 0.000 2.365 353 S HA -0.248 4.288 4.470 0.110 0.000 0.225 353 S C 1.786 176.395 174.600 0.015 0.000 1.039 353 S CA 1.796 60.014 58.200 0.030 0.000 1.033 353 S CB -0.385 62.834 63.200 0.030 0.000 0.887 353 S HN 0.567 nan 8.310 nan 0.000 0.447 354 E N 0.792 120.998 120.200 0.009 0.000 2.110 354 E HA -0.072 4.344 4.350 0.110 0.000 0.193 354 E C 2.281 178.876 176.600 -0.009 0.000 0.988 354 E CA 1.157 57.555 56.400 -0.005 0.000 0.804 354 E CB -0.123 29.573 29.700 -0.007 0.000 0.745 354 E HN 0.321 nan 8.360 nan 0.000 0.458 355 S N 0.621 116.324 115.700 0.006 0.000 2.368 355 S HA -0.090 4.446 4.470 0.110 0.000 0.224 355 S C 1.990 176.594 174.600 0.006 0.000 1.029 355 S CA 0.672 58.879 58.200 0.011 0.000 0.988 355 S CB -0.086 63.139 63.200 0.041 0.000 0.838 355 S HN 0.205 nan 8.310 nan 0.000 0.462 356 I N 1.242 121.825 120.570 0.023 0.000 2.226 356 I HA -0.191 4.044 4.170 0.110 0.000 0.245 356 I C 2.488 178.600 176.117 -0.008 0.000 1.100 356 I CA 1.146 62.459 61.300 0.023 0.000 1.374 356 I CB -0.239 37.782 38.000 0.034 0.000 1.057 356 I HN 0.193 nan 8.210 nan 0.000 0.413 357 K N 1.800 122.189 120.400 -0.018 0.000 2.032 357 K HA -0.155 4.231 4.320 0.110 0.000 0.209 357 K C 2.051 178.605 176.600 -0.076 0.000 1.048 357 K CA 1.863 58.126 56.287 -0.039 0.000 0.927 357 K CB -0.483 31.994 32.500 -0.037 0.000 0.712 357 K HN 0.257 nan 8.250 nan 0.000 0.441 358 A N 0.637 123.409 122.820 -0.081 0.000 1.892 358 A HA -0.138 4.248 4.320 0.110 0.000 0.218 358 A C 2.418 179.892 177.584 -0.184 0.000 1.188 358 A CA 2.408 54.372 52.037 -0.121 0.000 0.631 358 A CB -1.257 17.693 19.000 -0.084 0.000 0.822 358 A HN 0.478 nan 8.150 nan 0.000 0.447 359 A N -0.875 121.840 122.820 -0.176 0.000 1.858 359 A HA -0.232 4.153 4.320 0.110 0.000 0.216 359 A C 2.135 179.498 177.584 -0.367 0.000 1.190 359 A CA 1.774 53.609 52.037 -0.336 0.000 0.617 359 A CB -0.695 18.200 19.000 -0.174 0.000 0.827 359 A HN 0.651 nan 8.150 nan 0.000 0.443 360 Q N -0.481 119.257 119.800 -0.103 0.000 2.096 360 Q HA -0.213 4.193 4.340 0.110 0.000 0.204 360 Q C 1.614 177.581 176.000 -0.054 0.000 0.982 360 Q CA 1.640 57.450 55.803 0.012 0.000 0.850 360 Q CB -0.269 28.482 28.738 0.022 0.000 0.901 360 Q HN 0.605 nan 8.270 nan 0.000 0.422 361 D N -0.219 120.099 120.400 -0.137 0.000 2.144 361 D HA -0.093 4.613 4.640 0.110 0.000 0.199 361 D C 2.016 178.155 176.300 -0.269 0.000 0.984 361 D CA 1.101 54.991 54.000 -0.183 0.000 0.834 361 D CB -0.172 40.501 40.800 -0.211 0.000 0.955 361 D HN 0.063 nan 8.370 nan 0.000 0.465 362 S N 0.315 115.808 115.700 -0.344 0.000 2.348 362 S HA -0.124 4.412 4.470 0.110 0.000 0.221 362 S C 1.796 176.310 174.600 -0.145 0.000 1.033 362 S CA 0.659 58.621 58.200 -0.396 0.000 1.010 362 S CB -0.385 62.612 63.200 -0.340 0.000 0.891 362 S HN 0.155 nan 8.310 nan 0.000 0.442 363 F N 2.037 121.975 119.950 -0.020 0.000 2.161 363 F HA -0.025 4.561 4.527 0.099 0.000 0.300 363 F C 2.616 178.404 175.800 -0.019 0.000 1.089 363 F CA 0.196 58.202 58.000 0.010 0.000 1.282 363 F CB -1.317 37.683 39.000 -0.001 0.000 1.010 363 F HN 0.186 nan 8.300 nan 0.000 0.485 364 A N -0.208 122.679 122.820 0.112 0.000 1.978 364 A HA -0.002 4.384 4.320 0.110 0.000 0.220 364 A C 2.243 179.828 177.584 0.002 0.000 1.170 364 A CA 1.578 53.633 52.037 0.031 0.000 0.636 364 A CB -1.105 17.883 19.000 -0.020 0.000 0.810 364 A HN 0.257 nan 8.150 nan 0.000 0.448 365 A N -1.760 121.033 122.820 -0.046 0.000 2.278 365 A HA 0.429 4.814 4.320 0.110 0.000 0.212 365 A C 1.704 179.381 177.584 0.155 0.000 1.213 365 A CA 1.065 53.075 52.037 -0.045 0.000 0.840 365 A CB -1.026 17.782 19.000 -0.320 0.000 0.866 365 A HN 1.860 nan 8.150 nan 0.000 0.489 366 G N -2.396 106.522 108.800 0.198 0.000 2.148 366 G HA2 -0.268 3.758 3.960 0.110 0.000 0.254 366 G HA3 -0.268 3.758 3.960 0.110 0.000 0.254 366 G C -0.075 175.127 174.900 0.504 0.000 0.981 366 G CA 0.381 45.654 45.100 0.288 0.000 0.670 366 G HN 0.378 nan 8.290 nan 0.000 0.528 367 W N 0.145 121.536 121.300 0.151 0.000 2.213 367 W HA 0.676 5.396 4.660 0.101 0.000 0.356 367 W C 1.009 177.539 176.519 0.017 0.000 1.273 367 W CA -0.061 57.339 57.345 0.092 0.000 1.391 367 W CB 0.459 29.929 29.460 0.016 0.000 1.187 367 W HN 0.405 nan 8.180 nan 0.000 0.649 368 G N -0.264 108.571 108.800 0.057 0.000 2.511 368 G HA2 0.596 4.621 3.960 0.110 0.000 0.316 368 G HA3 0.596 4.621 3.960 0.110 0.000 0.316 368 G C -1.769 173.207 174.900 0.127 0.000 1.210 368 G CA -0.636 44.451 45.100 -0.021 0.000 0.969 368 G HN 0.253 nan 8.290 nan 0.000 0.492 369 V N 0.726 120.733 119.914 0.154 0.000 2.612 369 V HA 0.402 4.588 4.120 0.110 0.000 0.301 369 V C -0.428 175.725 176.094 0.097 0.000 1.059 369 V CA -0.474 61.849 62.300 0.038 0.000 0.886 369 V CB 1.748 33.455 31.823 -0.192 0.000 1.007 369 V HN 0.812 nan 8.190 nan 0.000 0.426 370 M N 5.811 125.438 119.600 0.046 0.000 2.066 370 M HA 0.557 5.103 4.480 0.110 0.000 0.340 370 M C -0.961 175.359 176.300 0.033 0.000 1.053 370 M CA -0.424 54.886 55.300 0.018 0.000 0.983 370 M CB 1.284 33.823 32.600 -0.100 0.000 1.520 370 M HN 0.474 nan 8.290 nan 0.000 0.428 371 V N 3.714 123.666 119.914 0.063 0.000 2.740 371 V HA 0.255 4.441 4.120 0.110 0.000 0.303 371 V C 0.219 176.353 176.094 0.068 0.000 1.054 371 V CA 0.158 62.502 62.300 0.074 0.000 1.106 371 V CB 1.354 33.230 31.823 0.089 0.000 0.957 371 V HN 0.916 nan 8.190 nan 0.000 0.486 372 S N 2.288 118.047 115.700 0.098 0.000 2.569 372 S HA 0.570 5.105 4.470 0.110 0.000 0.280 372 S C -0.502 174.237 174.600 0.232 0.000 1.111 372 S CA -0.820 57.467 58.200 0.145 0.000 0.887 372 S CB 1.169 64.468 63.200 0.166 0.000 1.095 372 S HN 0.960 nan 8.310 nan 0.000 0.476 373 H N 1.499 120.606 119.070 0.062 0.000 2.417 373 H HA 0.725 5.347 4.556 0.110 0.000 0.325 373 H C -0.106 175.245 175.328 0.039 0.000 1.549 373 H CA -1.217 54.863 56.048 0.053 0.000 1.476 373 H CB 0.424 30.213 29.762 0.045 0.000 1.732 373 H HN 0.275 nan 8.280 nan 0.000 0.695 374 R N -0.240 120.212 120.500 -0.080 0.000 2.902 374 R HA 0.127 4.533 4.340 0.110 0.000 0.258 374 R C 1.171 177.201 176.300 -0.451 0.000 1.071 374 R CA -0.284 55.690 56.100 -0.210 0.000 1.024 374 R CB 1.373 31.619 30.300 -0.091 0.000 1.184 374 R HN 0.904 nan 8.270 nan 0.000 0.492 375 S N -0.776 114.687 115.700 -0.393 0.000 2.423 375 S HA -0.033 4.503 4.470 0.110 0.000 0.231 375 S C 1.015 175.443 174.600 -0.288 0.000 1.014 375 S CA 0.741 58.645 58.200 -0.494 0.000 0.965 375 S CB -0.076 62.667 63.200 -0.761 0.000 0.785 375 S HN 0.670 nan 8.310 nan 0.000 0.495 376 G N 1.767 110.459 108.800 -0.180 0.000 2.607 376 G HA2 0.519 4.545 3.960 0.110 0.000 0.332 376 G HA3 0.519 4.545 3.960 0.110 0.000 0.332 376 G C -0.391 174.467 174.900 -0.071 0.000 1.046 376 G CA -0.440 44.601 45.100 -0.098 0.000 1.099 376 G HN 0.156 nan 8.290 nan 0.000 0.451 377 E N 0.385 120.558 120.200 -0.044 0.000 2.285 377 E HA 0.700 5.116 4.350 0.110 0.000 0.254 377 E C 0.522 177.134 176.600 0.020 0.000 1.011 377 E CA -0.356 56.045 56.400 0.003 0.000 0.873 377 E CB 2.105 31.832 29.700 0.046 0.000 1.229 377 E HN 0.554 nan 8.360 nan 0.000 0.422 378 T N -2.980 111.597 114.554 0.038 0.000 2.654 378 T HA 0.208 4.624 4.350 0.110 0.000 0.289 378 T C 0.636 175.368 174.700 0.054 0.000 1.062 378 T CA -0.612 61.512 62.100 0.040 0.000 1.041 378 T CB 0.797 69.682 68.868 0.028 0.000 1.417 378 T HN 0.392 nan 8.240 nan 0.000 0.510 379 E N 0.467 120.698 120.200 0.052 0.000 2.511 379 E HA -0.031 4.385 4.350 0.110 0.000 0.196 379 E C 0.210 176.850 176.600 0.065 0.000 1.066 379 E CA 0.007 56.440 56.400 0.056 0.000 0.871 379 E CB -0.336 29.394 29.700 0.050 0.000 0.863 379 E HN 0.723 nan 8.360 nan 0.000 0.520 380 D N 2.049 122.492 120.400 0.071 0.000 2.423 380 D HA -0.044 4.661 4.640 0.110 0.000 0.238 380 D C 0.323 176.693 176.300 0.116 0.000 1.142 380 D CA 1.009 55.066 54.000 0.096 0.000 0.884 380 D CB 1.061 41.916 40.800 0.091 0.000 1.199 380 D HN 0.140 nan 8.370 nan 0.000 0.438 381 T N 0.851 115.486 114.554 0.135 0.000 3.200 381 T HA 0.034 4.450 4.350 0.110 0.000 0.284 381 T C 1.563 176.347 174.700 0.140 0.000 1.009 381 T CA -0.575 61.594 62.100 0.115 0.000 0.907 381 T CB -0.458 68.453 68.868 0.072 0.000 1.120 381 T HN 0.366 nan 8.240 nan 0.000 0.534 382 F N 3.567 123.551 119.950 0.056 0.000 2.063 382 F HA -0.213 4.379 4.527 0.109 0.000 0.298 382 F C 1.978 177.815 175.800 0.062 0.000 1.105 382 F CA 2.356 60.393 58.000 0.062 0.000 1.215 382 F CB -0.330 38.705 39.000 0.058 0.000 0.972 382 F HN 0.377 nan 8.300 nan 0.000 0.483 383 I N -1.211 119.509 120.570 0.250 0.000 2.530 383 I HA -0.196 4.040 4.170 0.110 0.000 0.257 383 I C 2.219 178.343 176.117 0.010 0.000 1.179 383 I CA 1.452 62.838 61.300 0.144 0.000 1.440 383 I CB -1.281 36.826 38.000 0.179 0.000 1.087 383 I HN 0.177 nan 8.210 nan 0.000 0.440 384 A N 1.890 124.699 122.820 -0.018 0.000 1.855 384 A HA -0.214 4.172 4.320 0.110 0.000 0.215 384 A C 1.803 179.322 177.584 -0.108 0.000 1.191 384 A CA 2.199 54.195 52.037 -0.067 0.000 0.613 384 A CB -0.941 18.017 19.000 -0.069 0.000 0.829 384 A HN 0.510 nan 8.150 nan 0.000 0.442 385 D N -0.610 119.709 120.400 -0.136 0.000 2.144 385 D HA -0.124 4.581 4.640 0.110 0.000 0.199 385 D C 1.775 177.989 176.300 -0.143 0.000 0.984 385 D CA 1.130 55.059 54.000 -0.119 0.000 0.834 385 D CB -0.161 40.550 40.800 -0.149 0.000 0.955 385 D HN 0.319 nan 8.370 nan 0.000 0.465 386 L N 0.293 121.359 121.223 -0.262 0.000 1.994 386 L HA -0.113 4.293 4.340 0.110 0.000 0.208 386 L C 2.165 179.036 176.870 0.002 0.000 1.071 386 L CA 1.362 56.119 54.840 -0.138 0.000 0.745 386 L CB -0.628 41.402 42.059 -0.049 0.000 0.892 386 L HN 0.022 nan 8.230 nan 0.000 0.431 387 V N -1.313 118.607 119.914 0.010 0.000 2.626 387 V HA -0.188 3.997 4.120 0.110 0.000 0.252 387 V C 2.285 178.407 176.094 0.046 0.000 1.067 387 V CA 1.620 63.951 62.300 0.050 0.000 1.081 387 V CB 0.082 31.932 31.823 0.046 0.000 0.686 387 V HN 0.346 nan 8.190 nan 0.000 0.468 388 V N 0.501 120.417 119.914 0.004 0.000 2.346 388 V HA -0.026 4.159 4.120 0.110 0.000 0.244 388 V C 2.716 178.897 176.094 0.145 0.000 1.037 388 V CA 1.850 64.160 62.300 0.017 0.000 1.029 388 V CB -1.374 30.358 31.823 -0.151 0.000 0.663 388 V HN 0.587 nan 8.190 nan 0.000 0.454 389 G N 0.293 109.185 108.800 0.153 0.000 2.476 389 G HA2 -0.243 3.783 3.960 0.110 0.000 0.218 389 G HA3 -0.243 3.783 3.960 0.110 0.000 0.218 389 G C 1.521 176.498 174.900 0.129 0.000 1.164 389 G CA 1.033 46.241 45.100 0.179 0.000 0.768 389 G HN 0.482 nan 8.290 nan 0.000 0.560 390 L N -0.883 120.415 121.223 0.125 0.000 2.456 390 L HA 0.139 4.545 4.340 0.110 0.000 0.224 390 L C 1.832 178.791 176.870 0.148 0.000 1.148 390 L CA 0.557 55.501 54.840 0.173 0.000 0.825 390 L CB -0.138 42.056 42.059 0.225 0.000 0.937 390 L HN 0.295 nan 8.230 nan 0.000 0.450 391 R N -0.022 120.535 120.500 0.095 0.000 3.758 391 R HA -0.237 4.168 4.340 0.110 0.000 0.299 391 R C 1.562 177.871 176.300 0.016 0.000 1.182 391 R CA 0.705 56.818 56.100 0.023 0.000 0.809 391 R CB -1.616 28.635 30.300 -0.081 0.000 1.249 391 R HN 0.517 nan 8.270 nan 0.000 0.497 392 T N -3.818 110.822 114.554 0.143 0.000 2.821 392 T HA 0.036 4.452 4.350 0.110 0.000 0.267 392 T C 1.606 176.398 174.700 0.153 0.000 1.046 392 T CA 1.730 63.971 62.100 0.234 0.000 1.139 392 T CB 0.036 69.106 68.868 0.336 0.000 0.871 392 T HN 1.011 nan 8.240 nan 0.000 0.454 393 G N 1.124 109.993 108.800 0.115 0.000 2.176 393 G HA2 -0.199 3.827 3.960 0.110 0.000 0.253 393 G HA3 -0.199 3.827 3.960 0.110 0.000 0.253 393 G C -0.106 174.908 174.900 0.190 0.000 0.979 393 G CA 0.314 45.477 45.100 0.104 0.000 0.641 393 G HN 1.107 nan 8.290 nan 0.000 0.530 394 Q N -1.121 118.805 119.800 0.209 0.000 2.403 394 Q HA 0.777 5.182 4.340 0.110 0.000 0.267 394 Q C -1.151 174.953 176.000 0.172 0.000 0.991 394 Q CA -1.068 54.887 55.803 0.253 0.000 0.906 394 Q CB 2.216 31.124 28.738 0.283 0.000 1.422 394 Q HN 0.710 nan 8.270 nan 0.000 0.400 395 I N 1.502 122.196 120.570 0.208 0.000 2.802 395 I HA 0.532 4.768 4.170 0.110 0.000 0.298 395 I C -1.861 174.335 176.117 0.132 0.000 1.176 395 I CA -0.843 60.533 61.300 0.126 0.000 1.025 395 I CB 2.429 40.494 38.000 0.107 0.000 1.243 395 I HN 0.791 nan 8.210 nan 0.000 0.424 396 K N 4.111 124.520 120.400 0.015 0.000 2.450 396 K HA 0.454 4.840 4.320 0.110 0.000 0.257 396 K C -0.955 175.399 176.600 -0.410 0.000 0.953 396 K CA -0.522 55.724 56.287 -0.068 0.000 0.844 396 K CB 1.876 34.372 32.500 -0.007 0.000 1.103 396 K HN 0.542 nan 8.250 nan 0.000 0.429 397 T N 1.857 116.108 114.554 -0.505 0.000 3.475 397 T HA 0.359 4.775 4.350 0.110 0.000 0.310 397 T C -0.002 174.437 174.700 -0.435 0.000 0.963 397 T CA 0.403 62.046 62.100 -0.761 0.000 0.985 397 T CB -0.135 68.606 68.868 -0.212 0.000 1.198 397 T HN 1.130 nan 8.240 nan 0.000 0.508 398 G N 1.011 109.651 108.800 -0.268 0.000 2.462 398 G HA2 0.389 4.415 3.960 0.110 0.000 0.685 398 G HA3 0.389 4.415 3.960 0.110 0.000 0.685 398 G C -0.140 174.758 174.900 -0.002 0.000 1.295 398 G CA -0.383 44.757 45.100 0.067 0.000 0.941 398 G HN 0.720 nan 8.290 nan 0.000 0.554 399 A N 0.177 122.985 122.820 -0.019 0.000 2.346 399 A HA 0.738 5.123 4.320 0.110 0.000 0.255 399 A C -1.286 176.145 177.584 -0.254 0.000 1.113 399 A CA -0.197 51.743 52.037 -0.162 0.000 0.798 399 A CB 0.145 19.003 19.000 -0.237 0.000 1.073 399 A HN 0.757 nan 8.150 nan 0.000 0.502 400 P HA 0.390 nan 4.420 nan 0.000 0.220 400 P C -0.758 176.297 177.300 -0.408 0.000 1.793 400 P CA 0.618 63.508 63.100 -0.349 0.000 0.917 400 P CB -0.242 31.255 31.700 -0.338 0.000 1.755 401 A N 0.665 123.283 122.820 -0.336 0.000 2.547 401 A HA 0.745 5.131 4.320 0.110 0.000 0.297 401 A C -0.725 176.817 177.584 -0.069 0.000 1.056 401 A CA -0.705 51.214 52.037 -0.197 0.000 0.688 401 A CB 1.328 20.179 19.000 -0.248 0.000 1.282 401 A HN 0.133 nan 8.150 nan 0.000 0.400 402 R N 1.119 121.614 120.500 -0.008 0.000 1.210 402 R HA -0.104 4.302 4.340 0.110 0.000 0.422 402 R C 0.522 176.833 176.300 0.018 0.000 1.319 402 R CA 0.508 56.618 56.100 0.017 0.000 0.951 402 R CB -1.481 28.832 30.300 0.022 0.000 3.017 402 R HN 0.872 nan 8.270 nan 0.000 0.506 403 S N 1.667 117.384 115.700 0.027 0.000 2.469 403 S HA -0.173 4.363 4.470 0.110 0.000 0.238 403 S C 1.670 176.294 174.600 0.041 0.000 0.998 403 S CA 1.425 59.644 58.200 0.031 0.000 0.957 403 S CB -0.073 63.146 63.200 0.033 0.000 0.764 403 S HN 0.737 nan 8.310 nan 0.000 0.514 404 E N 1.421 121.648 120.200 0.045 0.000 2.418 404 E HA -0.115 4.301 4.350 0.110 0.000 0.197 404 E C 1.419 178.064 176.600 0.076 0.000 1.026 404 E CA 0.545 56.980 56.400 0.058 0.000 0.862 404 E CB -0.043 29.689 29.700 0.054 0.000 0.799 404 E HN 0.351 nan 8.360 nan 0.000 0.518 405 R N 0.406 120.944 120.500 0.064 0.000 2.062 405 R HA 0.166 4.572 4.340 0.110 0.000 0.218 405 R C 2.478 178.800 176.300 0.037 0.000 1.161 405 R CA 0.205 56.341 56.100 0.060 0.000 0.994 405 R CB -0.896 29.427 30.300 0.037 0.000 0.888 405 R HN 0.168 nan 8.270 nan 0.000 0.442 406 L N 1.518 122.754 121.223 0.023 0.000 2.127 406 L HA -0.030 4.376 4.340 0.110 0.000 0.211 406 L C 2.432 179.329 176.870 0.045 0.000 1.089 406 L CA 1.734 56.590 54.840 0.027 0.000 0.757 406 L CB -1.658 40.411 42.059 0.018 0.000 0.899 406 L HN 0.143 nan 8.230 nan 0.000 0.434 407 A N 0.116 122.964 122.820 0.046 0.000 1.917 407 A HA -0.256 4.130 4.320 0.110 0.000 0.219 407 A C 2.385 179.999 177.584 0.050 0.000 1.182 407 A CA 1.935 54.001 52.037 0.049 0.000 0.633 407 A CB -0.331 18.701 19.000 0.053 0.000 0.819 407 A HN 0.271 nan 8.150 nan 0.000 0.448 408 K N -0.112 120.321 120.400 0.054 0.000 2.062 408 K HA 0.104 4.490 4.320 0.110 0.000 0.205 408 K C 1.768 178.397 176.600 0.048 0.000 1.051 408 K CA 1.085 57.398 56.287 0.045 0.000 0.941 408 K CB -0.492 32.036 32.500 0.048 0.000 0.719 408 K HN 0.501 nan 8.250 nan 0.000 0.440 409 L N 0.951 122.229 121.223 0.092 0.000 2.046 409 L HA -0.193 4.213 4.340 0.110 0.000 0.208 409 L C 1.733 178.712 176.870 0.182 0.000 1.077 409 L CA 1.011 55.967 54.840 0.193 0.000 0.747 409 L CB -0.552 41.610 42.059 0.172 0.000 0.896 409 L HN 0.216 nan 8.230 nan 0.000 0.432 410 N N -0.118 118.641 118.700 0.099 0.000 2.142 410 N HA -0.214 4.591 4.740 0.110 0.000 0.186 410 N C 1.887 177.419 175.510 0.036 0.000 1.023 410 N CA 1.075 54.170 53.050 0.075 0.000 0.852 410 N CB -0.279 38.238 38.487 0.050 0.000 0.998 410 N HN 0.275 nan 8.380 nan 0.000 0.424 411 Q N 1.070 120.877 119.800 0.013 0.000 2.096 411 Q HA 0.015 4.421 4.340 0.110 0.000 0.204 411 Q C 1.997 177.938 176.000 -0.099 0.000 0.982 411 Q CA 1.214 57.003 55.803 -0.023 0.000 0.850 411 Q CB -0.431 28.297 28.738 -0.017 0.000 0.901 411 Q HN 0.384 nan 8.270 nan 0.000 0.422 412 L N -0.405 120.716 121.223 -0.171 0.000 2.083 412 L HA -0.185 4.221 4.340 0.110 0.000 0.209 412 L C 2.317 178.983 176.870 -0.339 0.000 1.083 412 L CA 0.923 55.503 54.840 -0.433 0.000 0.752 412 L CB -0.466 41.022 42.059 -0.951 0.000 0.899 412 L HN 0.275 nan 8.230 nan 0.000 0.433 413 L N -0.760 120.438 121.223 -0.042 0.000 2.131 413 L HA -0.179 4.226 4.340 0.110 0.000 0.210 413 L C 2.808 179.670 176.870 -0.014 0.000 1.092 413 L CA 1.157 56.043 54.840 0.076 0.000 0.759 413 L CB -0.429 41.707 42.059 0.128 0.000 0.903 413 L HN 0.204 nan 8.230 nan 0.000 0.435 414 R N -0.016 120.462 120.500 -0.035 0.000 2.075 414 R HA -0.082 4.324 4.340 0.110 0.000 0.232 414 R C 2.280 178.534 176.300 -0.077 0.000 1.126 414 R CA 1.207 57.287 56.100 -0.033 0.000 0.963 414 R CB -0.356 29.937 30.300 -0.012 0.000 0.858 414 R HN 0.308 nan 8.270 nan 0.000 0.435 415 I N 0.842 121.320 120.570 -0.153 0.000 2.179 415 I HA -0.288 3.948 4.170 0.110 0.000 0.242 415 I C 2.653 178.602 176.117 -0.280 0.000 1.088 415 I CA 1.433 62.561 61.300 -0.287 0.000 1.357 415 I CB -0.370 37.344 38.000 -0.477 0.000 1.051 415 I HN 0.262 nan 8.210 nan 0.000 0.409 416 E N 1.257 121.325 120.200 -0.220 0.000 2.049 416 E HA -0.337 4.079 4.350 0.110 0.000 0.198 416 E C 2.152 178.702 176.600 -0.083 0.000 1.007 416 E CA 1.940 58.258 56.400 -0.136 0.000 0.809 416 E CB -0.149 29.521 29.700 -0.049 0.000 0.749 416 E HN 0.484 nan 8.360 nan 0.000 0.450 417 E N 0.394 120.562 120.200 -0.054 0.000 2.058 417 E HA -0.300 4.116 4.350 0.110 0.000 0.194 417 E C 2.116 178.698 176.600 -0.029 0.000 0.997 417 E CA 1.607 57.990 56.400 -0.027 0.000 0.801 417 E CB -0.144 29.549 29.700 -0.013 0.000 0.746 417 E HN 0.386 nan 8.360 nan 0.000 0.450 418 E N 0.224 120.399 120.200 -0.042 0.000 2.077 418 E HA -0.194 4.222 4.350 0.110 0.000 0.193 418 E C 2.315 178.899 176.600 -0.027 0.000 0.989 418 E CA 1.079 57.469 56.400 -0.018 0.000 0.800 418 E CB -0.072 29.637 29.700 0.015 0.000 0.746 418 E HN 0.345 nan 8.360 nan 0.000 0.452 419 L N -0.023 121.146 121.223 -0.090 0.000 2.156 419 L HA 0.002 4.408 4.340 0.110 0.000 0.208 419 L C 1.815 178.673 176.870 -0.019 0.000 1.095 419 L CA 0.576 55.364 54.840 -0.086 0.000 0.770 419 L CB -0.867 41.065 42.059 -0.212 0.000 0.914 419 L HN 0.469 nan 8.230 nan 0.000 0.439 420 G N 1.644 110.432 108.800 -0.020 0.000 2.651 420 G HA2 -0.486 3.540 3.960 0.110 0.000 0.315 420 G HA3 -0.486 3.540 3.960 0.110 0.000 0.315 420 G C 0.507 175.421 174.900 0.023 0.000 1.258 420 G CA 0.723 45.826 45.100 0.005 0.000 1.002 420 G HN 0.557 nan 8.290 nan 0.000 0.551 421 D N 1.172 121.592 120.400 0.033 0.000 2.392 421 D HA -0.020 4.686 4.640 0.110 0.000 0.228 421 D C 1.488 177.825 176.300 0.063 0.000 1.003 421 D CA 1.393 55.419 54.000 0.044 0.000 0.917 421 D CB -0.962 39.861 40.800 0.038 0.000 0.890 421 D HN 0.693 nan 8.370 nan 0.000 0.532 422 N N -0.203 118.544 118.700 0.077 0.000 2.370 422 N HA 0.279 5.085 4.740 0.110 0.000 0.198 422 N C 0.003 175.618 175.510 0.176 0.000 1.156 422 N CA -0.059 53.070 53.050 0.132 0.000 0.839 422 N CB 0.429 39.022 38.487 0.177 0.000 0.989 422 N HN 0.191 nan 8.380 nan 0.000 0.468 423 A N 0.746 123.634 122.820 0.113 0.000 2.539 423 A HA 0.637 5.023 4.320 0.110 0.000 0.296 423 A C -0.468 177.180 177.584 0.106 0.000 1.073 423 A CA -0.676 51.434 52.037 0.121 0.000 0.700 423 A CB 1.380 20.411 19.000 0.051 0.000 1.296 423 A HN -0.023 nan 8.150 nan 0.000 0.405 424 V N -1.245 118.741 119.914 0.120 0.000 3.046 424 V HA 0.880 5.065 4.120 0.110 0.000 0.316 424 V C -0.583 175.632 176.094 0.202 0.000 1.104 424 V CA -0.930 61.453 62.300 0.137 0.000 1.006 424 V CB 1.611 33.493 31.823 0.097 0.000 1.058 424 V HN 1.100 nan 8.190 nan 0.000 0.440 425 F N 2.424 122.414 119.950 0.067 0.000 2.408 425 F HA 0.772 5.369 4.527 0.117 0.000 0.344 425 F C 1.182 177.042 175.800 0.099 0.000 1.112 425 F CA -0.260 57.795 58.000 0.091 0.000 1.096 425 F CB 1.658 40.712 39.000 0.091 0.000 1.129 425 F HN 0.856 nan 8.300 nan 0.000 0.486 426 A N 4.989 127.495 122.820 -0.523 0.000 1.940 426 A HA 0.194 4.580 4.320 0.110 0.000 0.219 426 A C 1.950 179.303 177.584 -0.384 0.000 1.176 426 A CA 1.560 53.385 52.037 -0.352 0.000 0.631 426 A CB -1.610 17.282 19.000 -0.181 0.000 0.814 426 A HN 1.734 nan 8.150 nan 0.000 0.446 427 G N -0.659 107.592 108.800 -0.915 0.000 2.634 427 G HA2 -0.396 3.629 3.960 0.110 0.000 0.309 427 G HA3 -0.396 3.629 3.960 0.110 0.000 0.309 427 G C 0.581 175.499 174.900 0.030 0.000 1.265 427 G CA 0.641 45.557 45.100 -0.306 0.000 0.998 427 G HN 0.540 nan 8.290 nan 0.000 0.551 428 E N 1.426 121.695 120.200 0.115 0.000 2.472 428 E HA -0.033 4.383 4.350 0.110 0.000 0.200 428 E C 1.367 178.044 176.600 0.128 0.000 1.046 428 E CA 0.531 57.051 56.400 0.199 0.000 0.871 428 E CB -0.107 29.668 29.700 0.125 0.000 0.806 428 E HN 0.389 nan 8.360 nan 0.000 0.533 429 N N 0.715 119.450 118.700 0.059 0.000 2.276 429 N HA -0.005 4.801 4.740 0.110 0.000 0.212 429 N C 1.107 176.582 175.510 -0.058 0.000 1.127 429 N CA -0.001 53.033 53.050 -0.027 0.000 0.834 429 N CB 0.072 38.555 38.487 -0.005 0.000 1.014 429 N HN 0.259 nan 8.380 nan 0.000 0.491 430 F N 1.096 121.055 119.950 0.015 0.000 2.115 430 F HA -0.242 4.367 4.527 0.136 0.000 0.300 430 F C 2.360 178.212 175.800 0.086 0.000 1.092 430 F CA 1.390 59.420 58.000 0.050 0.000 1.245 430 F CB -0.940 38.141 39.000 0.134 0.000 0.995 430 F HN 0.094 nan 8.300 nan 0.000 0.481 431 H N -0.403 118.100 119.070 -0.945 0.000 2.352 431 H HA -0.145 4.459 4.556 0.080 0.000 0.299 431 H C 0.799 175.926 175.328 -0.335 0.000 1.097 431 H CA 2.333 57.999 56.048 -0.637 0.000 1.311 431 H CB -0.452 28.793 29.762 -0.862 0.000 1.377 431 H HN 0.383 nan 8.280 nan 0.000 0.504 432 H N -0.715 118.224 119.070 -0.218 0.000 2.507 432 H HA 0.260 4.838 4.556 0.037 0.000 0.271 432 H C 1.642 176.887 175.328 -0.138 0.000 1.224 432 H CA 0.418 56.353 56.048 -0.188 0.000 1.000 432 H CB 0.123 29.812 29.762 -0.121 0.000 1.663 432 H HN 0.554 nan 8.280 nan 0.000 0.548 433 G N 0.930 109.722 108.800 -0.013 0.000 2.462 433 G HA2 -0.265 3.761 3.960 0.110 0.000 0.220 433 G HA3 -0.265 3.761 3.960 0.110 0.000 0.220 433 G C 1.494 176.325 174.900 -0.114 0.000 1.121 433 G CA 0.852 45.934 45.100 -0.029 0.000 0.758 433 G HN 0.501 nan 8.290 nan 0.000 0.559 434 D N 0.880 121.129 120.400 -0.252 0.000 2.218 434 D HA -0.107 4.599 4.640 0.110 0.000 0.204 434 D C 1.517 177.628 176.300 -0.314 0.000 0.976 434 D CA 0.725 54.442 54.000 -0.472 0.000 0.853 434 D CB -0.189 39.856 40.800 -1.257 0.000 0.939 434 D HN 0.226 nan 8.370 nan 0.000 0.481 435 K N -0.022 120.254 120.400 -0.207 0.000 2.404 435 K HA 0.123 4.509 4.320 0.110 0.000 0.194 435 K C 0.929 177.469 176.600 -0.100 0.000 1.023 435 K CA -0.613 55.583 56.287 -0.152 0.000 1.094 435 K CB 0.258 32.665 32.500 -0.155 0.000 0.841 435 K HN 0.154 nan 8.250 nan 0.000 0.523 436 L N 0.000 121.173 121.223 -0.083 0.000 2.949 436 L HA 0.000 4.406 4.340 0.110 0.000 0.249 436 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 436 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502