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 2xh0_1_D DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGANT GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALKEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK IKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD RLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKLLH 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 0.000 177.614 177.584 0.049 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 V N 3.140 123.098 119.914 0.073 0.000 2.408 2 V HA 0.332 4.452 4.120 0.000 0.000 0.267 2 V C 1.528 177.686 176.094 0.106 0.000 1.047 2 V CA 0.882 63.262 62.300 0.133 0.000 0.937 2 V CB 0.990 32.977 31.823 0.273 0.000 0.999 2 V HN 0.649 nan 8.190 nan 0.000 0.472 3 S N 3.294 119.049 115.700 0.090 0.000 2.503 3 S HA 0.235 4.705 4.470 0.000 0.000 0.215 3 S C 0.492 175.137 174.600 0.075 0.000 1.003 3 S CA -0.101 58.140 58.200 0.068 0.000 0.910 3 S CB 0.301 63.529 63.200 0.048 0.000 0.790 3 S HN 0.646 nan 8.310 nan 0.000 0.514 4 K N 0.524 120.978 120.400 0.090 0.000 2.543 4 K HA 0.551 4.871 4.320 0.000 0.000 0.255 4 K C -2.283 174.372 176.600 0.091 0.000 0.934 4 K CA -0.513 55.826 56.287 0.087 0.000 0.810 4 K CB 2.455 34.992 32.500 0.061 0.000 1.315 4 K HN 0.032 nan 8.250 nan 0.000 0.433 5 V N 4.548 124.517 119.914 0.092 0.000 2.483 5 V HA 0.449 4.569 4.120 0.000 0.000 0.297 5 V C -1.482 174.684 176.094 0.120 0.000 1.027 5 V CA -0.753 61.572 62.300 0.042 0.000 0.855 5 V CB 1.298 33.090 31.823 -0.053 0.000 0.995 5 V HN 0.738 nan 8.190 nan 0.000 0.424 6 Y N 3.824 124.105 120.300 -0.032 0.000 2.433 6 Y HA 0.796 5.346 4.550 0.000 0.000 0.337 6 Y C -0.313 175.569 175.900 -0.029 0.000 1.026 6 Y CA -0.534 57.554 58.100 -0.020 0.000 1.037 6 Y CB 1.910 40.366 38.460 -0.008 0.000 1.245 6 Y HN 0.756 nan 8.280 nan 0.000 0.443 7 A N 6.474 128.847 122.820 -0.744 0.000 2.374 7 A HA 0.961 5.281 4.320 0.000 0.000 0.317 7 A C -1.217 175.935 177.584 -0.719 0.000 1.094 7 A CA -0.949 50.762 52.037 -0.544 0.000 0.765 7 A CB 1.410 20.221 19.000 -0.315 0.000 1.268 7 A HN 0.888 nan 8.150 nan 0.000 0.438 8 R N 0.060 120.343 120.500 -0.362 0.000 2.836 8 R HA 0.739 5.079 4.340 0.000 0.000 0.269 8 R C -1.176 175.023 176.300 -0.169 0.000 1.010 8 R CA -0.616 55.354 56.100 -0.218 0.000 0.930 8 R CB 1.384 31.656 30.300 -0.046 0.000 1.218 8 R HN 0.426 nan 8.270 nan 0.000 0.473 9 S N 0.891 116.498 115.700 -0.155 0.000 2.489 9 S HA 0.417 4.888 4.470 0.000 0.000 0.277 9 S C 0.307 174.795 174.600 -0.187 0.000 1.230 9 S CA -0.668 57.386 58.200 -0.244 0.000 1.053 9 S CB 1.122 64.111 63.200 -0.352 0.000 0.955 9 S HN 0.497 nan 8.310 nan 0.000 0.488 10 V N 1.183 120.963 119.914 -0.224 0.000 3.145 10 V HA 0.715 4.835 4.120 0.000 0.000 0.311 10 V C -1.585 174.341 176.094 -0.279 0.000 1.238 10 V CA -1.157 61.079 62.300 -0.105 0.000 1.066 10 V CB 0.783 32.609 31.823 0.004 0.000 1.144 10 V HN 0.729 nan 8.190 nan 0.000 0.465 11 Y N 0.949 121.231 120.300 -0.030 0.000 2.377 11 Y HA 0.598 5.148 4.550 0.000 0.000 0.339 11 Y C 0.268 176.152 175.900 -0.026 0.000 1.011 11 Y CA -0.515 57.565 58.100 -0.033 0.000 1.093 11 Y CB 1.397 39.862 38.460 0.009 0.000 1.201 11 Y HN 0.962 nan 8.280 nan 0.000 0.455 12 D N -0.664 119.778 120.400 0.070 0.000 2.478 12 D HA 0.043 4.683 4.640 0.000 0.000 0.269 12 D C 1.020 177.366 176.300 0.077 0.000 1.232 12 D CA -0.344 53.683 54.000 0.045 0.000 1.059 12 D CB 0.497 41.293 40.800 -0.007 0.000 1.104 12 D HN 0.425 nan 8.370 nan 0.000 0.566 13 S N -1.422 114.309 115.700 0.051 0.000 2.547 13 S HA -0.067 4.403 4.470 0.000 0.000 0.235 13 S C 1.322 175.949 174.600 0.046 0.000 0.980 13 S CA 0.211 58.441 58.200 0.050 0.000 0.941 13 S CB -0.375 62.850 63.200 0.042 0.000 0.763 13 S HN 0.486 nan 8.310 nan 0.000 0.532 14 R N 0.261 120.788 120.500 0.045 0.000 2.397 14 R HA 0.278 4.618 4.340 0.000 0.000 0.241 14 R C 1.160 177.502 176.300 0.070 0.000 0.914 14 R CA 0.365 56.488 56.100 0.039 0.000 1.071 14 R CB 0.227 30.536 30.300 0.016 0.000 1.116 14 R HN 0.537 nan 8.270 nan 0.000 0.524 15 G N 1.738 110.609 108.800 0.118 0.000 2.160 15 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 15 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 15 G C -0.452 174.629 174.900 0.302 0.000 1.022 15 G CA -0.141 45.089 45.100 0.216 0.000 0.741 15 G HN 0.255 nan 8.290 nan 0.000 0.508 16 N N 0.687 119.475 118.700 0.147 0.000 2.417 16 N HA 0.522 5.262 4.740 0.000 0.000 0.300 16 N C -2.724 172.645 175.510 -0.236 0.000 1.102 16 N CA -1.580 51.470 53.050 0.001 0.000 0.886 16 N CB 1.706 40.170 38.487 -0.037 0.000 1.203 16 N HN -0.018 nan 8.380 nan 0.000 0.496 17 P HA 0.076 nan 4.420 nan 0.000 0.267 17 P C -0.136 176.878 177.300 -0.476 0.000 1.200 17 P CA 0.333 62.946 63.100 -0.812 0.000 0.772 17 P CB 0.668 31.654 31.700 -1.191 0.000 0.855 18 T N 1.001 115.311 114.554 -0.407 0.000 2.787 18 T HA 0.419 4.769 4.350 0.000 0.000 0.297 18 T C -1.238 173.314 174.700 -0.247 0.000 1.221 18 T CA -0.602 61.336 62.100 -0.271 0.000 1.006 18 T CB 0.822 69.586 68.868 -0.174 0.000 1.328 18 T HN -0.054 nan 8.240 nan 0.000 0.509 19 V N 2.625 122.426 119.914 -0.187 0.000 2.432 19 V HA 0.499 4.619 4.120 0.000 0.000 0.275 19 V C 0.173 176.189 176.094 -0.129 0.000 1.043 19 V CA -0.403 61.796 62.300 -0.168 0.000 0.925 19 V CB 1.149 32.882 31.823 -0.151 0.000 0.985 19 V HN 0.828 nan 8.190 nan 0.000 0.466 20 E N 4.116 124.243 120.200 -0.121 0.000 2.171 20 E HA 0.638 4.989 4.350 0.000 0.000 0.271 20 E C -1.659 174.888 176.600 -0.089 0.000 0.916 20 E CA -0.531 55.821 56.400 -0.079 0.000 0.774 20 E CB 2.070 31.745 29.700 -0.043 0.000 1.128 20 E HN 0.451 nan 8.360 nan 0.000 0.403 21 V N 4.028 123.902 119.914 -0.067 0.000 2.555 21 V HA 0.344 4.464 4.120 0.000 0.000 0.302 21 V C -0.530 175.564 176.094 -0.000 0.000 1.038 21 V CA -0.683 61.579 62.300 -0.063 0.000 0.887 21 V CB 1.776 33.543 31.823 -0.093 0.000 0.991 21 V HN 0.756 nan 8.190 nan 0.000 0.434 22 E N 3.525 123.753 120.200 0.047 0.000 2.176 22 E HA 0.540 4.890 4.350 0.000 0.000 0.267 22 E C -1.590 175.060 176.600 0.084 0.000 0.893 22 E CA -0.820 55.632 56.400 0.086 0.000 0.761 22 E CB 2.266 32.043 29.700 0.128 0.000 1.133 22 E HN 0.323 nan 8.360 nan 0.000 0.409 23 L N 2.471 123.755 121.223 0.100 0.000 2.296 23 L HA 0.320 4.660 4.340 0.000 0.000 0.286 23 L C -0.182 176.798 176.870 0.183 0.000 1.023 23 L CA -0.180 54.727 54.840 0.112 0.000 0.812 23 L CB 1.862 43.972 42.059 0.085 0.000 1.223 23 L HN 0.438 nan 8.230 nan 0.000 0.421 24 T N 2.067 116.702 114.554 0.135 0.000 2.749 24 T HA 0.642 4.992 4.350 0.000 0.000 0.287 24 T C 0.260 175.051 174.700 0.153 0.000 0.970 24 T CA -0.539 61.633 62.100 0.120 0.000 0.980 24 T CB 1.006 69.908 68.868 0.057 0.000 0.924 24 T HN 0.743 nan 8.240 nan 0.000 0.456 25 T N -0.748 113.929 114.554 0.206 0.000 2.858 25 T HA 0.390 4.740 4.350 0.000 0.000 0.285 25 T C 1.301 176.079 174.700 0.130 0.000 1.052 25 T CA -0.858 61.342 62.100 0.167 0.000 1.009 25 T CB 1.435 70.409 68.868 0.177 0.000 1.241 25 T HN 0.456 nan 8.240 nan 0.000 0.542 26 E N 0.395 120.651 120.200 0.093 0.000 2.396 26 E HA -0.144 4.206 4.350 0.000 0.000 0.200 26 E C 0.940 177.594 176.600 0.090 0.000 1.023 26 E CA 0.964 57.405 56.400 0.069 0.000 0.857 26 E CB -0.170 29.557 29.700 0.044 0.000 0.775 26 E HN 0.525 nan 8.360 nan 0.000 0.525 27 K N 0.608 121.107 120.400 0.165 0.000 2.367 27 K HA 0.235 4.555 4.320 0.000 0.000 0.194 27 K C 0.972 177.684 176.600 0.187 0.000 1.027 27 K CA 0.681 57.095 56.287 0.211 0.000 1.075 27 K CB 1.106 33.776 32.500 0.284 0.000 0.845 27 K HN 0.323 nan 8.250 nan 0.000 0.529 28 G N 0.125 108.984 108.800 0.097 0.000 2.306 28 G HA2 -0.137 3.823 3.960 0.000 0.000 0.262 28 G HA3 -0.137 3.823 3.960 0.000 0.000 0.262 28 G C -1.478 173.210 174.900 -0.354 0.000 1.263 28 G CA -0.703 44.288 45.100 -0.181 0.000 1.088 28 G HN -0.120 nan 8.290 nan 0.000 0.489 29 V N 0.562 120.117 119.914 -0.600 0.000 2.459 29 V HA 0.752 4.872 4.120 0.000 0.000 0.295 29 V C -0.727 174.940 176.094 -0.711 0.000 1.029 29 V CA -0.391 61.656 62.300 -0.422 0.000 0.874 29 V CB 1.054 32.757 31.823 -0.200 0.000 0.985 29 V HN 0.616 nan 8.190 nan 0.000 0.438 30 F N 3.513 123.472 119.950 0.015 0.000 2.493 30 F HA 0.681 5.208 4.527 0.000 0.000 0.329 30 F C 0.184 175.993 175.800 0.014 0.000 1.126 30 F CA -0.616 57.394 58.000 0.017 0.000 0.937 30 F CB 1.804 40.813 39.000 0.016 0.000 1.146 30 F HN 0.308 nan 8.300 nan 0.000 0.442 31 R N 1.767 122.365 120.500 0.163 0.000 2.599 31 R HA 0.759 5.099 4.340 0.000 0.000 0.295 31 R C -1.184 175.165 176.300 0.082 0.000 0.963 31 R CA -0.477 55.677 56.100 0.090 0.000 0.883 31 R CB 1.772 32.105 30.300 0.055 0.000 1.171 31 R HN 0.831 nan 8.270 nan 0.000 0.450 32 S N 4.288 120.007 115.700 0.031 0.000 2.541 32 S HA 0.599 5.069 4.470 0.000 0.000 0.280 32 S C -0.509 174.075 174.600 -0.027 0.000 1.112 32 S CA -0.864 57.333 58.200 -0.005 0.000 0.925 32 S CB 1.519 64.674 63.200 -0.075 0.000 1.067 32 S HN 0.506 nan 8.310 nan 0.000 0.479 33 I N 2.030 122.587 120.570 -0.022 0.000 2.509 33 I HA 0.448 4.618 4.170 0.000 0.000 0.293 33 I C -0.791 175.298 176.117 -0.047 0.000 1.020 33 I CA -1.322 59.959 61.300 -0.032 0.000 1.088 33 I CB 2.215 40.211 38.000 -0.007 0.000 1.267 33 I HN 0.435 nan 8.210 nan 0.000 0.430 34 V N 7.258 127.131 119.914 -0.067 0.000 2.432 34 V HA 0.297 4.417 4.120 0.000 0.000 0.275 34 V C -1.876 174.185 176.094 -0.056 0.000 1.043 34 V CA -1.287 60.971 62.300 -0.070 0.000 0.925 34 V CB 0.995 32.765 31.823 -0.087 0.000 0.985 34 V HN 0.599 nan 8.190 nan 0.000 0.466 35 P HA 0.347 nan 4.420 nan 0.000 0.279 35 P C -0.765 176.509 177.300 -0.043 0.000 1.276 35 P CA -0.530 62.554 63.100 -0.027 0.000 0.801 35 P CB 1.458 33.158 31.700 -0.000 0.000 1.127 36 S N -1.024 114.650 115.700 -0.044 0.000 2.572 36 S HA 0.634 5.104 4.470 0.000 0.000 0.274 36 S C -0.197 174.376 174.600 -0.046 0.000 1.150 36 S CA -0.626 57.545 58.200 -0.049 0.000 0.944 36 S CB 0.466 63.629 63.200 -0.060 0.000 1.071 36 S HN 0.633 nan 8.310 nan 0.000 0.479 37 G N 1.994 110.768 108.800 -0.042 0.000 2.547 37 G HA2 0.717 4.677 3.960 0.000 0.000 0.291 37 G HA3 0.717 4.677 3.960 0.000 0.000 0.291 37 G C -0.385 174.502 174.900 -0.021 0.000 1.211 37 G CA -0.285 44.791 45.100 -0.040 0.000 0.950 37 G HN 1.121 nan 8.290 nan 0.000 0.504 38 A N 0.070 122.887 122.820 -0.005 0.000 2.365 38 A HA 0.635 4.955 4.320 0.000 0.000 0.318 38 A C 0.347 177.939 177.584 0.015 0.000 1.091 38 A CA -0.701 51.355 52.037 0.032 0.000 0.763 38 A CB 0.648 19.704 19.000 0.094 0.000 1.248 38 A HN 0.888 nan 8.150 nan 0.000 0.442 39 N N 1.082 119.792 118.700 0.016 0.000 2.705 39 N HA -0.144 4.596 4.740 0.000 0.000 0.255 39 N C 0.318 175.801 175.510 -0.045 0.000 1.008 39 N CA 1.426 54.465 53.050 -0.019 0.000 0.742 39 N CB -1.389 37.073 38.487 -0.041 0.000 0.906 39 N HN 1.116 nan 8.380 nan 0.000 0.541 40 T N -2.839 111.691 114.554 -0.040 0.000 2.856 40 T HA 0.391 4.741 4.350 0.000 0.000 0.306 40 T C 1.263 175.922 174.700 -0.070 0.000 1.062 40 T CA -0.136 61.934 62.100 -0.049 0.000 1.083 40 T CB 1.284 70.128 68.868 -0.040 0.000 0.984 40 T HN 0.343 nan 8.240 nan 0.000 0.542 41 G N 0.690 109.447 108.800 -0.071 0.000 2.224 41 G HA2 0.221 4.181 3.960 0.000 0.000 0.239 41 G HA3 0.221 4.181 3.960 0.000 0.000 0.239 41 G C 1.209 176.030 174.900 -0.131 0.000 1.240 41 G CA -0.227 44.815 45.100 -0.095 0.000 0.896 41 G HN 1.457 nan 8.290 nan 0.000 0.496 42 V N 0.220 119.989 119.914 -0.242 0.000 2.913 42 V HA -0.099 4.021 4.120 0.000 0.000 0.260 42 V C 1.528 177.441 176.094 -0.301 0.000 1.098 42 V CA 1.600 63.721 62.300 -0.298 0.000 1.121 42 V CB -0.654 30.944 31.823 -0.375 0.000 0.714 42 V HN 0.737 nan 8.190 nan 0.000 0.487 43 H N 0.278 119.332 119.070 -0.026 0.000 2.551 43 H HA 0.416 4.972 4.556 0.000 0.000 0.271 43 H C 0.647 175.962 175.328 -0.021 0.000 0.984 43 H CA -0.224 55.812 56.048 -0.019 0.000 1.164 43 H CB 0.088 29.840 29.762 -0.017 0.000 1.437 43 H HN 0.643 nan 8.280 nan 0.000 0.550 44 E N 0.918 121.142 120.200 0.041 0.000 2.404 44 E HA 0.327 4.677 4.350 0.000 0.000 0.261 44 E C 0.353 176.961 176.600 0.013 0.000 1.074 44 E CA -0.337 56.074 56.400 0.018 0.000 0.917 44 E CB 1.210 30.904 29.700 -0.010 0.000 0.965 44 E HN 0.248 nan 8.360 nan 0.000 0.433 45 A N 2.231 125.054 122.820 0.005 0.000 2.448 45 A HA 0.037 4.357 4.320 0.000 0.000 0.239 45 A C -0.101 177.477 177.584 -0.011 0.000 1.080 45 A CA -0.376 51.659 52.037 -0.003 0.000 0.779 45 A CB 0.149 19.142 19.000 -0.011 0.000 1.026 45 A HN 0.511 nan 8.150 nan 0.000 0.499 46 L N 0.868 122.084 121.223 -0.012 0.000 2.513 46 L HA 0.145 4.485 4.340 0.000 0.000 0.272 46 L C 0.574 177.429 176.870 -0.024 0.000 1.187 46 L CA 0.678 55.509 54.840 -0.015 0.000 0.895 46 L CB 0.100 42.152 42.059 -0.012 0.000 1.147 46 L HN 0.738 nan 8.230 nan 0.000 0.483 47 E N 6.421 126.605 120.200 -0.028 0.000 2.081 47 E HA 0.178 4.528 4.350 0.000 0.000 0.281 47 E C -0.701 175.878 176.600 -0.036 0.000 0.986 47 E CA -0.500 55.877 56.400 -0.039 0.000 0.796 47 E CB 0.810 30.483 29.700 -0.044 0.000 1.085 47 E HN 0.756 nan 8.360 nan 0.000 0.398 48 M N 5.789 125.366 119.600 -0.038 0.000 2.105 48 M HA 0.262 4.742 4.480 0.000 0.000 0.350 48 M C -0.838 175.437 176.300 -0.041 0.000 1.308 48 M CA -0.333 54.955 55.300 -0.021 0.000 1.108 48 M CB 0.303 32.901 32.600 -0.004 0.000 1.622 48 M HN 0.357 nan 8.290 nan 0.000 0.468 49 R N 3.107 123.588 120.500 -0.032 0.000 2.787 49 R HA 0.292 4.632 4.340 0.000 0.000 0.271 49 R C -0.021 176.256 176.300 -0.040 0.000 0.993 49 R CA -0.673 55.390 56.100 -0.062 0.000 0.993 49 R CB 1.147 31.417 30.300 -0.050 0.000 1.155 49 R HN 0.684 nan 8.270 nan 0.000 0.486 50 D N 0.435 120.764 120.400 -0.118 0.000 2.149 50 D HA 0.009 4.649 4.640 0.000 0.000 0.201 50 D C 1.058 177.347 176.300 -0.018 0.000 0.972 50 D CA 1.540 55.420 54.000 -0.200 0.000 0.835 50 D CB 0.075 40.667 40.800 -0.347 0.000 0.966 50 D HN 0.897 nan 8.370 nan 0.000 0.476 51 G N 1.349 110.152 108.800 0.005 0.000 2.153 51 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 51 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 51 G C -0.039 174.889 174.900 0.047 0.000 0.994 51 G CA 0.359 45.480 45.100 0.036 0.000 0.698 51 G HN 0.342 nan 8.290 nan 0.000 0.521 52 D N 0.386 120.814 120.400 0.047 0.000 2.374 52 D HA 0.336 4.976 4.640 0.000 0.000 0.240 52 D C 1.628 177.963 176.300 0.058 0.000 1.229 52 D CA -0.499 53.534 54.000 0.054 0.000 0.895 52 D CB 0.492 41.325 40.800 0.055 0.000 1.046 52 D HN 0.065 nan 8.370 nan 0.000 0.498 53 K N 1.429 121.856 120.400 0.044 0.000 2.442 53 K HA -0.073 4.247 4.320 0.000 0.000 0.198 53 K C 1.615 178.232 176.600 0.027 0.000 1.042 53 K CA 0.406 56.718 56.287 0.041 0.000 0.958 53 K CB -0.242 32.277 32.500 0.032 0.000 0.766 53 K HN 0.438 nan 8.250 nan 0.000 0.474 54 S N -0.135 115.573 115.700 0.014 0.000 2.562 54 S HA 0.072 4.542 4.470 0.000 0.000 0.221 54 S C 0.434 175.002 174.600 -0.053 0.000 0.975 54 S CA 0.011 58.203 58.200 -0.015 0.000 0.918 54 S CB 0.097 63.286 63.200 -0.018 0.000 0.772 54 S HN 0.069 nan 8.310 nan 0.000 0.531 55 K N 0.384 120.766 120.400 -0.029 0.000 2.482 55 K HA 0.240 4.560 4.320 0.000 0.000 0.251 55 K C -0.913 175.746 176.600 0.097 0.000 0.936 55 K CA -0.772 55.433 56.287 -0.136 0.000 0.791 55 K CB 1.033 33.413 32.500 -0.200 0.000 1.213 55 K HN 0.153 nan 8.250 nan 0.000 0.428 56 W N 3.402 124.707 121.300 0.008 0.000 4.973 56 W HA -0.271 4.389 4.660 0.000 0.000 0.350 56 W C -0.099 176.421 176.519 0.002 0.000 1.280 56 W CA 0.701 58.054 57.345 0.013 0.000 0.854 56 W CB -1.969 27.485 29.460 -0.011 0.000 2.367 56 W HN 0.915 nan 8.180 nan 0.000 1.511 57 M N -0.672 119.027 119.600 0.164 0.000 2.576 57 M HA -0.197 4.283 4.480 0.000 0.000 0.200 57 M C 1.218 177.577 176.300 0.100 0.000 0.487 57 M CA 2.560 57.923 55.300 0.104 0.000 0.553 57 M CB -1.724 30.930 32.600 0.089 0.000 2.042 57 M HN 0.709 nan 8.290 nan 0.000 0.758 58 G N -1.201 107.672 108.800 0.122 0.000 2.176 58 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 58 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 58 G C 0.595 175.533 174.900 0.063 0.000 0.979 58 G CA 0.411 45.562 45.100 0.086 0.000 0.641 58 G HN 0.541 nan 8.290 nan 0.000 0.530 59 K N 0.914 121.366 120.400 0.086 0.000 2.446 59 K HA 0.343 4.663 4.320 0.000 0.000 0.203 59 K C 1.457 177.952 176.600 -0.175 0.000 1.027 59 K CA 0.169 56.441 56.287 -0.025 0.000 1.166 59 K CB 0.824 33.311 32.500 -0.022 0.000 0.869 59 K HN 0.407 nan 8.250 nan 0.000 0.504 60 G N 1.076 109.808 108.800 -0.113 0.000 2.594 60 G HA2 0.177 4.137 3.960 0.000 0.000 0.243 60 G HA3 0.177 4.137 3.960 0.000 0.000 0.243 60 G C 0.607 175.272 174.900 -0.391 0.000 1.229 60 G CA -0.427 44.427 45.100 -0.409 0.000 0.843 60 G HN 0.112 nan 8.290 nan 0.000 0.578 61 V N 0.160 119.776 119.914 -0.496 0.000 2.915 61 V HA 0.300 4.420 4.120 0.000 0.000 0.364 61 V C 1.599 177.539 176.094 -0.257 0.000 1.354 61 V CA -0.194 61.910 62.300 -0.327 0.000 1.213 61 V CB -0.538 31.096 31.823 -0.315 0.000 1.268 61 V HN 0.623 nan 8.190 nan 0.000 0.557 62 L N -0.391 120.682 121.223 -0.250 0.000 2.083 62 L HA -0.101 4.239 4.340 0.000 0.000 0.209 62 L C 2.678 179.542 176.870 -0.010 0.000 1.083 62 L CA 2.389 57.158 54.840 -0.118 0.000 0.752 62 L CB -0.871 41.160 42.059 -0.048 0.000 0.899 62 L HN 0.500 nan 8.230 nan 0.000 0.433 63 H N -0.380 118.663 119.070 -0.045 0.000 2.353 63 H HA -0.096 4.460 4.556 0.000 0.000 0.300 63 H C 2.384 177.678 175.328 -0.056 0.000 1.090 63 H CA 0.761 56.786 56.048 -0.038 0.000 1.327 63 H CB 0.054 29.800 29.762 -0.027 0.000 1.383 63 H HN 0.391 nan 8.280 nan 0.000 0.508 64 A N 0.742 123.585 122.820 0.037 0.000 1.930 64 A HA -0.110 4.210 4.320 0.000 0.000 0.217 64 A C 2.595 180.144 177.584 -0.059 0.000 1.175 64 A CA 1.212 53.234 52.037 -0.026 0.000 0.627 64 A CB -0.724 18.238 19.000 -0.064 0.000 0.815 64 A HN 0.196 nan 8.150 nan 0.000 0.443 65 V N 0.380 120.242 119.914 -0.086 0.000 2.255 65 V HA -0.307 3.813 4.120 0.000 0.000 0.247 65 V C 2.553 178.596 176.094 -0.086 0.000 1.051 65 V CA 2.466 64.694 62.300 -0.120 0.000 1.018 65 V CB -0.660 31.073 31.823 -0.150 0.000 0.641 65 V HN 0.711 nan 8.190 nan 0.000 0.445 66 K N 0.070 120.453 120.400 -0.028 0.000 2.074 66 K HA -0.268 4.052 4.320 0.000 0.000 0.209 66 K C 2.015 178.608 176.600 -0.010 0.000 1.048 66 K CA 2.063 58.349 56.287 -0.002 0.000 0.926 66 K CB -0.221 32.303 32.500 0.040 0.000 0.713 66 K HN 0.435 nan 8.250 nan 0.000 0.444 67 N N 0.374 119.067 118.700 -0.012 0.000 2.120 67 N HA -0.141 4.599 4.740 0.000 0.000 0.188 67 N C 1.786 177.284 175.510 -0.020 0.000 1.024 67 N CA 1.353 54.394 53.050 -0.015 0.000 0.852 67 N CB -0.349 38.128 38.487 -0.017 0.000 1.003 67 N HN 0.037 nan 8.380 nan 0.000 0.424 68 V N 1.687 121.574 119.914 -0.045 0.000 2.295 68 V HA -0.174 3.946 4.120 0.000 0.000 0.246 68 V C 1.858 177.932 176.094 -0.033 0.000 1.049 68 V CA 1.467 63.734 62.300 -0.055 0.000 1.024 68 V CB -0.469 31.291 31.823 -0.104 0.000 0.648 68 V HN 0.299 nan 8.190 nan 0.000 0.447 69 N N 0.157 118.830 118.700 -0.045 0.000 2.216 69 N HA -0.100 4.640 4.740 0.000 0.000 0.183 69 N C 1.386 176.916 175.510 0.033 0.000 1.017 69 N CA 1.428 54.473 53.050 -0.008 0.000 0.861 69 N CB -0.205 38.264 38.487 -0.030 0.000 0.986 69 N HN 0.482 nan 8.380 nan 0.000 0.428 70 D N -1.000 119.414 120.400 0.024 0.000 2.388 70 D HA 0.117 4.757 4.640 0.000 0.000 0.208 70 D C 1.675 177.997 176.300 0.036 0.000 1.035 70 D CA 0.233 54.253 54.000 0.033 0.000 0.875 70 D CB 0.711 41.526 40.800 0.024 0.000 0.984 70 D HN 0.007 nan 8.370 nan 0.000 0.508 71 V N 0.021 119.955 119.914 0.034 0.000 2.950 71 V HA 0.118 4.238 4.120 0.000 0.000 0.231 71 V C 2.230 178.370 176.094 0.076 0.000 1.205 71 V CA 0.079 62.403 62.300 0.040 0.000 1.239 71 V CB 0.047 31.878 31.823 0.014 0.000 1.050 71 V HN -0.005 nan 8.190 nan 0.000 0.498 72 I N 1.202 121.817 120.570 0.074 0.000 2.163 72 I HA -0.185 3.985 4.170 0.000 0.000 0.240 72 I C 2.776 179.020 176.117 0.211 0.000 1.081 72 I CA 1.629 63.015 61.300 0.143 0.000 1.353 72 I CB -0.594 37.456 38.000 0.083 0.000 1.054 72 I HN 0.308 nan 8.210 nan 0.000 0.407 73 A N 1.866 124.762 122.820 0.127 0.000 1.849 73 A HA -0.172 4.148 4.320 0.000 0.000 0.217 73 A C 0.154 177.846 177.584 0.180 0.000 1.202 73 A CA 2.340 54.458 52.037 0.136 0.000 0.629 73 A CB -2.215 16.840 19.000 0.092 0.000 0.834 73 A HN 0.310 nan 8.150 nan 0.000 0.447 74 P HA -0.060 nan 4.420 nan 0.000 0.219 74 P C 1.521 178.911 177.300 0.151 0.000 1.150 74 P CA 1.811 64.986 63.100 0.125 0.000 0.814 74 P CB -0.178 31.578 31.700 0.093 0.000 0.787 75 A N -0.565 122.384 122.820 0.216 0.000 1.898 75 A HA -0.161 4.159 4.320 0.000 0.000 0.216 75 A C 2.138 179.905 177.584 0.305 0.000 1.181 75 A CA 1.201 53.429 52.037 0.319 0.000 0.620 75 A CB -1.772 17.473 19.000 0.409 0.000 0.819 75 A HN 0.132 nan 8.150 nan 0.000 0.442 76 F N 0.334 120.372 119.950 0.147 0.000 2.163 76 F HA -0.096 4.431 4.527 0.000 0.000 0.297 76 F C 2.265 177.943 175.800 -0.203 0.000 1.094 76 F CA 1.737 59.646 58.000 -0.152 0.000 1.290 76 F CB -0.089 38.932 39.000 0.035 0.000 1.017 76 F HN 0.028 nan 8.300 nan 0.000 0.483 77 V N 0.604 120.616 119.914 0.163 0.000 2.307 77 V HA -0.302 3.818 4.120 0.000 0.000 0.245 77 V C 2.095 178.163 176.094 -0.044 0.000 1.045 77 V CA 2.196 64.544 62.300 0.079 0.000 1.024 77 V CB -0.654 31.237 31.823 0.112 0.000 0.651 77 V HN 0.251 nan 8.190 nan 0.000 0.449 78 K N 0.481 120.862 120.400 -0.032 0.000 2.439 78 K HA 0.071 4.391 4.320 0.000 0.000 0.197 78 K C 1.955 178.485 176.600 -0.116 0.000 1.041 78 K CA 0.972 57.231 56.287 -0.046 0.000 0.970 78 K CB -0.229 32.273 32.500 0.004 0.000 0.773 78 K HN 0.470 nan 8.250 nan 0.000 0.479 79 A N 1.455 124.121 122.820 -0.256 0.000 2.167 79 A HA -0.065 4.255 4.320 0.000 0.000 0.214 79 A C 0.074 177.449 177.584 -0.348 0.000 1.151 79 A CA 0.346 52.155 52.037 -0.379 0.000 0.735 79 A CB -0.522 17.949 19.000 -0.883 0.000 0.802 79 A HN 0.521 nan 8.150 nan 0.000 0.467 80 N N -0.713 117.810 118.700 -0.295 0.000 2.714 80 N HA -0.157 4.583 4.740 0.000 0.000 0.252 80 N C -0.590 174.763 175.510 -0.262 0.000 1.014 80 N CA 0.594 53.514 53.050 -0.218 0.000 0.735 80 N CB -1.356 37.051 38.487 -0.132 0.000 0.924 80 N HN 0.639 nan 8.380 nan 0.000 0.540 81 I N -0.236 120.082 120.570 -0.419 0.000 2.634 81 I HA 0.029 4.199 4.170 0.000 0.000 0.284 81 I C 0.867 176.858 176.117 -0.209 0.000 1.124 81 I CA -0.187 60.880 61.300 -0.388 0.000 1.417 81 I CB 0.411 38.005 38.000 -0.677 0.000 1.396 81 I HN 0.120 nan 8.210 nan 0.000 0.571 82 D N 5.467 125.789 120.400 -0.130 0.000 2.352 82 D HA 0.078 4.718 4.640 0.000 0.000 0.245 82 D C 1.072 177.352 176.300 -0.033 0.000 1.224 82 D CA -0.403 53.556 54.000 -0.067 0.000 0.879 82 D CB 1.306 42.078 40.800 -0.046 0.000 1.057 82 D HN 0.394 nan 8.370 nan 0.000 0.491 83 V N 2.739 122.645 119.914 -0.013 0.000 2.568 83 V HA -0.207 3.913 4.120 0.000 0.000 0.253 83 V C 1.778 177.891 176.094 0.032 0.000 1.072 83 V CA 1.238 63.554 62.300 0.027 0.000 1.084 83 V CB -0.670 31.156 31.823 0.005 0.000 0.676 83 V HN 0.413 nan 8.190 nan 0.000 0.469 84 K N 0.484 120.890 120.400 0.009 0.000 2.362 84 K HA -0.056 4.264 4.320 0.000 0.000 0.200 84 K C 0.777 177.443 176.600 0.111 0.000 1.046 84 K CA 1.036 57.361 56.287 0.063 0.000 0.952 84 K CB -0.178 32.336 32.500 0.024 0.000 0.753 84 K HN 0.498 nan 8.250 nan 0.000 0.466 85 D N 1.030 121.467 120.400 0.062 0.000 2.524 85 D HA 0.002 4.642 4.640 0.000 0.000 0.222 85 D C 0.809 177.147 176.300 0.064 0.000 1.142 85 D CA -0.024 54.005 54.000 0.049 0.000 0.973 85 D CB 1.042 41.852 40.800 0.016 0.000 1.025 85 D HN -0.089 nan 8.370 nan 0.000 0.519 86 Q N 2.574 122.424 119.800 0.084 0.000 2.135 86 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 86 Q C 1.599 177.642 176.000 0.071 0.000 0.981 86 Q CA 1.604 57.462 55.803 0.091 0.000 0.856 86 Q CB 0.140 28.926 28.738 0.080 0.000 0.902 86 Q HN 0.165 nan 8.270 nan 0.000 0.425 87 K N -0.130 120.300 120.400 0.048 0.000 2.032 87 K HA -0.075 4.245 4.320 0.000 0.000 0.209 87 K C 1.802 178.434 176.600 0.053 0.000 1.048 87 K CA 1.695 58.007 56.287 0.041 0.000 0.927 87 K CB -0.834 31.680 32.500 0.024 0.000 0.712 87 K HN 0.260 nan 8.250 nan 0.000 0.441 88 A N -0.045 122.802 122.820 0.045 0.000 1.933 88 A HA -0.115 4.205 4.320 0.000 0.000 0.218 88 A C 2.346 179.978 177.584 0.079 0.000 1.175 88 A CA 1.844 53.907 52.037 0.043 0.000 0.628 88 A CB -0.795 18.206 19.000 0.001 0.000 0.814 88 A HN 0.131 nan 8.150 nan 0.000 0.444 89 V N 0.709 120.680 119.914 0.095 0.000 2.255 89 V HA -0.264 3.856 4.120 0.000 0.000 0.247 89 V C 2.140 178.392 176.094 0.262 0.000 1.051 89 V CA 2.436 64.854 62.300 0.197 0.000 1.018 89 V CB -0.705 31.258 31.823 0.234 0.000 0.641 89 V HN 0.538 nan 8.190 nan 0.000 0.445 90 D N -0.601 119.899 120.400 0.167 0.000 2.194 90 D HA -0.108 4.532 4.640 0.000 0.000 0.204 90 D C 1.880 178.245 176.300 0.109 0.000 0.964 90 D CA 0.924 55.002 54.000 0.130 0.000 0.846 90 D CB -0.331 40.515 40.800 0.077 0.000 0.962 90 D HN 0.398 nan 8.370 nan 0.000 0.490 91 D N 0.267 120.728 120.400 0.101 0.000 2.123 91 D HA -0.159 4.481 4.640 0.000 0.000 0.196 91 D C 1.789 178.148 176.300 0.098 0.000 0.992 91 D CA 0.498 54.543 54.000 0.076 0.000 0.833 91 D CB -0.449 40.389 40.800 0.063 0.000 0.954 91 D HN 0.196 nan 8.370 nan 0.000 0.455 92 F N 1.118 121.079 119.950 0.017 0.000 2.102 92 F HA -0.115 4.412 4.527 0.000 0.000 0.298 92 F C 2.142 177.977 175.800 0.058 0.000 1.105 92 F CA 1.092 59.102 58.000 0.017 0.000 1.239 92 F CB -0.278 38.705 39.000 -0.027 0.000 0.991 92 F HN -0.116 nan 8.300 nan 0.000 0.474 93 L N -0.058 121.260 121.223 0.158 0.000 2.046 93 L HA -0.235 4.105 4.340 0.000 0.000 0.208 93 L C 2.464 179.296 176.870 -0.063 0.000 1.077 93 L CA 1.458 56.330 54.840 0.053 0.000 0.747 93 L CB -0.674 41.477 42.059 0.153 0.000 0.896 93 L HN 0.183 nan 8.230 nan 0.000 0.432 94 I N -0.461 120.090 120.570 -0.032 0.000 2.252 94 I HA -0.281 3.889 4.170 0.000 0.000 0.245 94 I C 2.795 178.859 176.117 -0.088 0.000 1.102 94 I CA 1.481 62.753 61.300 -0.047 0.000 1.385 94 I CB -0.334 37.654 38.000 -0.021 0.000 1.064 94 I HN 0.350 nan 8.210 nan 0.000 0.414 95 S N 1.066 116.694 115.700 -0.120 0.000 2.399 95 S HA -0.196 4.274 4.470 0.000 0.000 0.231 95 S C 1.989 176.471 174.600 -0.196 0.000 1.022 95 S CA 0.967 59.081 58.200 -0.144 0.000 0.983 95 S CB -0.656 62.456 63.200 -0.146 0.000 0.803 95 S HN 0.357 nan 8.310 nan 0.000 0.480 96 L N 2.099 123.147 121.223 -0.292 0.000 2.156 96 L HA 0.111 4.451 4.340 0.000 0.000 0.208 96 L C 2.025 178.807 176.870 -0.147 0.000 1.095 96 L CA 2.093 56.768 54.840 -0.276 0.000 0.770 96 L CB -0.800 41.031 42.059 -0.379 0.000 0.914 96 L HN 0.434 nan 8.230 nan 0.000 0.439 97 D N -1.148 119.184 120.400 -0.115 0.000 2.091 97 D HA -0.007 4.633 4.640 0.000 0.000 0.199 97 D C 1.742 178.004 176.300 -0.063 0.000 0.980 97 D CA 1.628 55.585 54.000 -0.073 0.000 0.831 97 D CB -0.014 40.752 40.800 -0.056 0.000 0.987 97 D HN 0.370 nan 8.370 nan 0.000 0.460 98 G N -0.495 108.267 108.800 -0.063 0.000 2.179 98 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 98 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 98 G C 0.509 175.386 174.900 -0.038 0.000 0.977 98 G CA 1.068 46.137 45.100 -0.051 0.000 0.641 98 G HN 0.798 nan 8.290 nan 0.000 0.533 99 T N -2.940 111.594 114.554 -0.034 0.000 2.940 99 T HA 0.830 5.180 4.350 0.000 0.000 0.288 99 T C 1.484 176.171 174.700 -0.023 0.000 1.033 99 T CA 0.355 62.440 62.100 -0.025 0.000 1.033 99 T CB 1.922 70.777 68.868 -0.022 0.000 1.079 99 T HN 1.328 nan 8.240 nan 0.000 0.496 100 A N 1.800 124.609 122.820 -0.018 0.000 1.877 100 A HA -0.033 4.287 4.320 0.000 0.000 0.216 100 A C 1.819 179.395 177.584 -0.013 0.000 1.186 100 A CA 1.136 53.163 52.037 -0.017 0.000 0.620 100 A CB -0.710 18.282 19.000 -0.014 0.000 0.822 100 A HN 0.821 nan 8.150 nan 0.000 0.443 101 N N -0.443 118.252 118.700 -0.008 0.000 2.273 101 N HA 0.139 4.879 4.740 0.000 0.000 0.231 101 N C -0.664 174.840 175.510 -0.010 0.000 1.134 101 N CA 0.148 53.196 53.050 -0.004 0.000 0.856 101 N CB 0.378 38.870 38.487 0.009 0.000 1.068 101 N HN 0.450 nan 8.380 nan 0.000 0.510 102 K N -0.514 119.876 120.400 -0.017 0.000 3.071 102 K HA -0.162 4.159 4.320 0.000 0.000 0.265 102 K C 0.785 177.373 176.600 -0.020 0.000 1.060 102 K CA 0.784 57.058 56.287 -0.022 0.000 0.767 102 K CB -1.917 30.569 32.500 -0.024 0.000 1.241 102 K HN 0.326 nan 8.250 nan 0.000 0.486 103 S N -0.533 115.156 115.700 -0.017 0.000 2.527 103 S HA -0.066 4.404 4.470 0.000 0.000 0.222 103 S C 1.644 176.234 174.600 -0.017 0.000 0.985 103 S CA 0.832 59.024 58.200 -0.014 0.000 0.921 103 S CB 0.286 63.481 63.200 -0.009 0.000 0.772 103 S HN 0.392 nan 8.310 nan 0.000 0.529 104 K N 1.947 122.333 120.400 -0.023 0.000 2.067 104 K HA 0.272 4.592 4.320 0.000 0.000 0.203 104 K C 1.750 178.333 176.600 -0.027 0.000 1.048 104 K CA 1.233 57.505 56.287 -0.027 0.000 0.954 104 K CB -0.555 31.926 32.500 -0.032 0.000 0.737 104 K HN 0.437 nan 8.250 nan 0.000 0.444 105 L N -0.800 120.406 121.223 -0.029 0.000 2.408 105 L HA 0.324 4.664 4.340 0.000 0.000 0.215 105 L C 0.355 177.210 176.870 -0.026 0.000 1.081 105 L CA 0.102 54.925 54.840 -0.028 0.000 0.840 105 L CB -0.043 41.996 42.059 -0.033 0.000 1.002 105 L HN 0.488 nan 8.230 nan 0.000 0.468 106 G N -0.379 108.405 108.800 -0.026 0.000 2.907 106 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 106 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 106 G C 0.439 175.318 174.900 -0.036 0.000 1.115 106 G CA -0.329 44.754 45.100 -0.029 0.000 0.760 106 G HN 0.163 nan 8.290 nan 0.000 0.620 107 A N 1.703 124.502 122.820 -0.035 0.000 2.067 107 A HA 0.006 4.326 4.320 0.000 0.000 0.219 107 A C 2.153 179.706 177.584 -0.052 0.000 1.158 107 A CA 2.009 54.023 52.037 -0.039 0.000 0.661 107 A CB -0.313 18.667 19.000 -0.033 0.000 0.801 107 A HN 1.609 nan 8.150 nan 0.000 0.452 108 N N 0.126 118.791 118.700 -0.058 0.000 2.461 108 N HA 0.174 4.914 4.740 0.000 0.000 0.188 108 N C 1.187 176.647 175.510 -0.083 0.000 1.134 108 N CA 1.119 54.125 53.050 -0.075 0.000 0.878 108 N CB -0.245 38.191 38.487 -0.084 0.000 0.972 108 N HN 0.320 nan 8.380 nan 0.000 0.456 109 A N 0.878 123.656 122.820 -0.070 0.000 1.924 109 A HA 0.286 4.606 4.320 0.000 0.000 0.211 109 A C 2.215 179.757 177.584 -0.071 0.000 1.198 109 A CA 0.158 52.152 52.037 -0.072 0.000 0.657 109 A CB -0.303 18.664 19.000 -0.055 0.000 0.852 109 A HN 0.177 nan 8.150 nan 0.000 0.454 110 I N -0.534 120.003 120.570 -0.057 0.000 2.286 110 I HA -0.163 4.007 4.170 0.000 0.000 0.245 110 I C 2.354 178.433 176.117 -0.064 0.000 1.104 110 I CA 0.863 62.135 61.300 -0.046 0.000 1.397 110 I CB -0.097 37.886 38.000 -0.029 0.000 1.072 110 I HN 0.371 nan 8.210 nan 0.000 0.417 111 L N 0.998 122.176 121.223 -0.075 0.000 2.083 111 L HA -0.065 4.275 4.340 0.000 0.000 0.209 111 L C 2.311 179.104 176.870 -0.129 0.000 1.083 111 L CA 2.096 56.879 54.840 -0.095 0.000 0.752 111 L CB -1.100 40.904 42.059 -0.093 0.000 0.899 111 L HN 0.188 nan 8.230 nan 0.000 0.433 112 G N -1.148 107.579 108.800 -0.122 0.000 2.422 112 G HA2 -0.191 3.770 3.960 0.000 0.000 0.218 112 G HA3 -0.191 3.770 3.960 0.000 0.000 0.218 112 G C 1.486 176.303 174.900 -0.137 0.000 1.146 112 G CA 1.059 46.082 45.100 -0.129 0.000 0.769 112 G HN 0.339 nan 8.290 nan 0.000 0.547 113 V N 0.683 120.507 119.914 -0.149 0.000 2.307 113 V HA -0.165 3.955 4.120 0.000 0.000 0.245 113 V C 2.983 178.982 176.094 -0.158 0.000 1.045 113 V CA 2.127 64.300 62.300 -0.211 0.000 1.024 113 V CB -0.471 31.183 31.823 -0.280 0.000 0.651 113 V HN 0.473 nan 8.190 nan 0.000 0.449 114 S N -0.204 115.435 115.700 -0.101 0.000 2.359 114 S HA -0.161 4.309 4.470 0.000 0.000 0.224 114 S C 1.929 176.471 174.600 -0.096 0.000 1.035 114 S CA 1.823 59.990 58.200 -0.055 0.000 1.018 114 S CB -0.313 62.858 63.200 -0.047 0.000 0.876 114 S HN 0.504 nan 8.310 nan 0.000 0.448 115 L N 0.830 121.929 121.223 -0.208 0.000 2.072 115 L HA 0.009 4.349 4.340 0.000 0.000 0.205 115 L C 2.959 179.744 176.870 -0.141 0.000 1.079 115 L CA 1.153 55.777 54.840 -0.360 0.000 0.752 115 L CB -0.796 40.881 42.059 -0.637 0.000 0.906 115 L HN 0.402 nan 8.230 nan 0.000 0.436 116 A N 0.250 123.016 122.820 -0.090 0.000 1.972 116 A HA -0.107 4.213 4.320 0.000 0.000 0.219 116 A C 2.536 180.116 177.584 -0.006 0.000 1.169 116 A CA 1.554 53.591 52.037 0.000 0.000 0.635 116 A CB -0.528 18.471 19.000 -0.001 0.000 0.810 116 A HN 0.390 nan 8.150 nan 0.000 0.446 117 A N 0.437 123.241 122.820 -0.027 0.000 1.933 117 A HA -0.087 4.233 4.320 0.000 0.000 0.218 117 A C 2.508 180.085 177.584 -0.010 0.000 1.175 117 A CA 2.223 54.258 52.037 -0.003 0.000 0.628 117 A CB -0.939 18.112 19.000 0.085 0.000 0.814 117 A HN 0.992 nan 8.150 nan 0.000 0.444 118 S N 0.075 115.816 115.700 0.068 0.000 2.382 118 S HA -0.195 4.275 4.470 0.000 0.000 0.228 118 S C 2.007 176.650 174.600 0.071 0.000 1.027 118 S CA 1.225 59.537 58.200 0.188 0.000 0.991 118 S CB -0.487 62.916 63.200 0.337 0.000 0.823 118 S HN 0.632 nan 8.310 nan 0.000 0.469 119 R N 1.418 121.939 120.500 0.034 0.000 2.092 119 R HA 0.144 4.484 4.340 0.000 0.000 0.231 119 R C 2.790 178.780 176.300 -0.517 0.000 1.119 119 R CA 1.163 57.232 56.100 -0.052 0.000 0.970 119 R CB -0.785 29.601 30.300 0.144 0.000 0.864 119 R HN 0.580 nan 8.270 nan 0.000 0.440 120 A N 1.426 123.796 122.820 -0.749 0.000 1.933 120 A HA -0.079 4.241 4.320 0.000 0.000 0.218 120 A C 2.354 179.521 177.584 -0.694 0.000 1.175 120 A CA 1.636 52.905 52.037 -1.280 0.000 0.628 120 A CB -0.476 18.115 19.000 -0.682 0.000 0.814 120 A HN 0.380 nan 8.150 nan 0.000 0.444 121 A N -0.347 122.198 122.820 -0.459 0.000 1.968 121 A HA 0.273 4.593 4.320 0.000 0.000 0.217 121 A C 2.420 179.644 177.584 -0.600 0.000 1.169 121 A CA 1.682 53.448 52.037 -0.452 0.000 0.638 121 A CB -0.781 17.984 19.000 -0.392 0.000 0.812 121 A HN 0.957 nan 8.150 nan 0.000 0.446 122 A N -0.062 122.396 122.820 -0.604 0.000 1.930 122 A HA 0.224 4.544 4.320 0.000 0.000 0.217 122 A C 2.452 179.893 177.584 -0.238 0.000 1.175 122 A CA 1.794 53.590 52.037 -0.402 0.000 0.627 122 A CB -0.856 18.019 19.000 -0.209 0.000 0.815 122 A HN 0.939 nan 8.150 nan 0.000 0.443 123 A N -0.265 122.406 122.820 -0.248 0.000 1.902 123 A HA -0.180 4.140 4.320 0.000 0.000 0.217 123 A C 2.027 179.558 177.584 -0.088 0.000 1.181 123 A CA 1.747 53.724 52.037 -0.100 0.000 0.623 123 A CB -0.547 18.431 19.000 -0.036 0.000 0.818 123 A HN 0.650 nan 8.150 nan 0.000 0.443 124 E N -0.087 120.018 120.200 -0.159 0.000 2.110 124 E HA -0.195 4.155 4.350 0.000 0.000 0.193 124 E C 1.628 178.178 176.600 -0.083 0.000 0.988 124 E CA 1.356 57.695 56.400 -0.102 0.000 0.804 124 E CB -0.074 29.553 29.700 -0.122 0.000 0.745 124 E HN 0.601 nan 8.360 nan 0.000 0.458 125 K N 0.182 120.512 120.400 -0.117 0.000 2.426 125 K HA -0.010 4.311 4.320 0.000 0.000 0.193 125 K C 0.322 176.889 176.600 -0.056 0.000 1.028 125 K CA 0.335 56.573 56.287 -0.081 0.000 1.047 125 K CB 0.072 32.513 32.500 -0.099 0.000 0.821 125 K HN 0.063 nan 8.250 nan 0.000 0.513 126 N N 0.766 119.432 118.700 -0.057 0.000 2.705 126 N HA -0.161 4.579 4.740 0.000 0.000 0.255 126 N C -1.212 174.270 175.510 -0.046 0.000 1.008 126 N CA 0.730 53.758 53.050 -0.037 0.000 0.742 126 N CB -0.898 37.578 38.487 -0.017 0.000 0.906 126 N HN 0.118 nan 8.380 nan 0.000 0.541 127 V N -2.487 117.383 119.914 -0.073 0.000 2.962 127 V HA 0.874 4.994 4.120 0.000 0.000 0.313 127 V C -2.260 173.737 176.094 -0.162 0.000 1.099 127 V CA -2.089 60.151 62.300 -0.099 0.000 0.971 127 V CB 2.045 33.826 31.823 -0.070 0.000 1.028 127 V HN -0.031 nan 8.190 nan 0.000 0.430 128 P HA 0.137 nan 4.420 nan 0.000 0.268 128 P C 0.715 177.779 177.300 -0.393 0.000 1.208 128 P CA -0.211 62.635 63.100 -0.424 0.000 0.777 128 P CB 0.564 31.703 31.700 -0.935 0.000 0.875 129 L N 3.580 124.668 121.223 -0.226 0.000 2.042 129 L HA -0.224 4.116 4.340 0.000 0.000 0.210 129 L C 2.169 178.991 176.870 -0.081 0.000 1.076 129 L CA 1.927 56.719 54.840 -0.081 0.000 0.749 129 L CB -1.723 40.325 42.059 -0.018 0.000 0.893 129 L HN 0.510 nan 8.230 nan 0.000 0.432 130 Y N -0.531 119.737 120.300 -0.052 0.000 2.207 130 Y HA -0.075 4.475 4.550 0.000 0.000 0.287 130 Y C 2.500 178.427 175.900 0.044 0.000 1.156 130 Y CA 1.917 59.978 58.100 -0.065 0.000 1.182 130 Y CB -1.705 36.663 38.460 -0.154 0.000 0.979 130 Y HN 0.111 nan 8.280 nan 0.000 0.521 131 K N 0.758 121.028 120.400 -0.217 0.000 2.026 131 K HA -0.208 4.112 4.320 0.000 0.000 0.208 131 K C 2.001 178.663 176.600 0.104 0.000 1.048 131 K CA 1.832 58.148 56.287 0.049 0.000 0.929 131 K CB -1.875 30.552 32.500 -0.120 0.000 0.713 131 K HN 0.754 nan 8.250 nan 0.000 0.439 132 H N 0.516 119.559 119.070 -0.046 0.000 2.387 132 H HA 0.099 4.655 4.556 0.000 0.000 0.299 132 H C 1.922 177.267 175.328 0.028 0.000 1.090 132 H CA 1.784 57.825 56.048 -0.012 0.000 1.332 132 H CB -0.145 29.598 29.762 -0.033 0.000 1.386 132 H HN 0.320 nan 8.280 nan 0.000 0.516 133 L N -0.574 120.627 121.223 -0.038 0.000 2.156 133 L HA -0.045 4.295 4.340 0.000 0.000 0.208 133 L C 2.795 179.650 176.870 -0.025 0.000 1.095 133 L CA 0.809 55.601 54.840 -0.080 0.000 0.770 133 L CB -0.624 41.421 42.059 -0.024 0.000 0.914 133 L HN 0.398 nan 8.230 nan 0.000 0.439 134 A N 0.123 122.979 122.820 0.060 0.000 1.902 134 A HA -0.221 4.099 4.320 0.000 0.000 0.217 134 A C 1.890 179.477 177.584 0.004 0.000 1.181 134 A CA 1.856 53.934 52.037 0.068 0.000 0.623 134 A CB -0.487 18.600 19.000 0.145 0.000 0.818 134 A HN 0.318 nan 8.150 nan 0.000 0.443 135 D N 0.330 120.724 120.400 -0.009 0.000 2.103 135 D HA -0.180 4.460 4.640 0.000 0.000 0.190 135 D C 1.918 178.176 176.300 -0.071 0.000 0.997 135 D CA 1.360 55.342 54.000 -0.031 0.000 0.833 135 D CB -0.526 40.273 40.800 -0.002 0.000 0.961 135 D HN 0.436 nan 8.370 nan 0.000 0.447 136 L N 0.652 121.777 121.223 -0.163 0.000 2.079 136 L HA -0.162 4.178 4.340 0.000 0.000 0.210 136 L C 2.168 179.006 176.870 -0.054 0.000 1.081 136 L CA 1.529 56.285 54.840 -0.140 0.000 0.752 136 L CB -0.434 41.494 42.059 -0.220 0.000 0.896 136 L HN 0.101 nan 8.230 nan 0.000 0.433 137 S N -2.460 113.222 115.700 -0.029 0.000 2.540 137 S HA 0.059 4.529 4.470 0.000 0.000 0.218 137 S C 0.709 175.319 174.600 0.015 0.000 0.977 137 S CA -0.441 57.767 58.200 0.013 0.000 0.918 137 S CB 0.232 63.462 63.200 0.050 0.000 0.806 137 S HN 0.203 nan 8.310 nan 0.000 0.496 138 K N 1.481 121.877 120.400 -0.006 0.000 3.077 138 K HA -0.111 4.209 4.320 0.000 0.000 0.264 138 K C -0.576 176.013 176.600 -0.019 0.000 1.008 138 K CA 0.633 56.912 56.287 -0.013 0.000 0.740 138 K CB -2.758 29.735 32.500 -0.011 0.000 1.273 138 K HN 0.596 nan 8.250 nan 0.000 0.477 139 S N 0.458 116.147 115.700 -0.018 0.000 2.610 139 S HA 0.268 4.738 4.470 0.000 0.000 0.273 139 S C 0.591 175.137 174.600 -0.090 0.000 1.274 139 S CA -0.837 57.337 58.200 -0.043 0.000 1.023 139 S CB 2.065 65.259 63.200 -0.011 0.000 0.962 139 S HN 0.266 nan 8.310 nan 0.000 0.523 140 K N 0.891 121.218 120.400 -0.122 0.000 2.326 140 K HA 0.145 4.465 4.320 0.000 0.000 0.275 140 K C 0.589 177.022 176.600 -0.278 0.000 1.018 140 K CA 0.133 56.324 56.287 -0.160 0.000 0.962 140 K CB 0.313 32.731 32.500 -0.138 0.000 0.953 140 K HN 0.810 nan 8.250 nan 0.000 0.475 141 T N -1.511 112.822 114.554 -0.369 0.000 3.145 141 T HA 0.094 4.444 4.350 0.000 0.000 0.281 141 T C -0.299 174.073 174.700 -0.547 0.000 1.003 141 T CA -0.372 61.260 62.100 -0.780 0.000 0.901 141 T CB -0.009 68.442 68.868 -0.694 0.000 1.112 141 T HN 0.378 nan 8.240 nan 0.000 0.535 142 S N 1.750 117.290 115.700 -0.265 0.000 2.496 142 S HA 0.597 5.067 4.470 0.000 0.000 0.221 142 S C -3.167 171.386 174.600 -0.077 0.000 1.260 142 S CA -1.013 57.113 58.200 -0.123 0.000 1.181 142 S CB 1.520 64.676 63.200 -0.074 0.000 1.136 142 S HN 0.207 nan 8.310 nan 0.000 0.467 143 P HA 0.431 nan 4.420 nan 0.000 0.282 143 P C -0.759 176.514 177.300 -0.045 0.000 1.259 143 P CA -0.603 62.489 63.100 -0.013 0.000 0.826 143 P CB 0.606 32.329 31.700 0.039 0.000 1.064 144 Y N -0.486 119.810 120.300 -0.007 0.000 2.426 144 Y HA 0.198 4.748 4.550 0.000 0.000 0.344 144 Y C 0.941 176.825 175.900 -0.027 0.000 1.256 144 Y CA 0.227 58.312 58.100 -0.025 0.000 1.451 144 Y CB 0.434 38.861 38.460 -0.056 0.000 1.342 144 Y HN -0.007 nan 8.280 nan 0.000 0.600 145 V N 4.225 124.226 119.914 0.144 0.000 2.448 145 V HA 0.302 4.422 4.120 0.000 0.000 0.295 145 V C -0.357 175.773 176.094 0.059 0.000 1.025 145 V CA -0.987 61.359 62.300 0.078 0.000 0.859 145 V CB 1.334 33.175 31.823 0.031 0.000 0.988 145 V HN 0.502 nan 8.190 nan 0.000 0.431 146 L N 7.911 129.178 121.223 0.074 0.000 2.334 146 L HA 0.507 4.847 4.340 0.000 0.000 0.277 146 L C -2.104 174.839 176.870 0.122 0.000 1.075 146 L CA -1.547 53.329 54.840 0.060 0.000 0.804 146 L CB 1.736 43.867 42.059 0.120 0.000 1.174 146 L HN 0.427 nan 8.230 nan 0.000 0.438 147 P HA 0.130 nan 4.420 nan 0.000 0.281 147 P C -0.647 176.833 177.300 0.299 0.000 1.249 147 P CA -0.420 62.771 63.100 0.152 0.000 0.810 147 P CB 1.442 33.231 31.700 0.148 0.000 1.008 148 V N 4.536 124.521 119.914 0.118 0.000 2.521 148 V HA 0.119 4.239 4.120 0.000 0.000 0.286 148 V C -1.742 174.508 176.094 0.259 0.000 1.034 148 V CA -0.972 61.411 62.300 0.139 0.000 1.045 148 V CB 0.279 32.058 31.823 -0.073 0.000 0.974 148 V HN 0.594 nan 8.190 nan 0.000 0.480 149 P HA 0.315 nan 4.420 nan 0.000 0.293 149 P C -0.880 176.429 177.300 0.015 0.000 1.300 149 P CA -0.426 62.786 63.100 0.187 0.000 0.792 149 P CB 0.454 32.237 31.700 0.138 0.000 0.925 150 F N 3.517 123.445 119.950 -0.037 0.000 2.423 150 F HA 0.243 4.770 4.527 0.000 0.000 0.356 150 F C 0.798 176.559 175.800 -0.065 0.000 1.170 150 F CA -0.416 57.544 58.000 -0.066 0.000 1.163 150 F CB 0.213 39.173 39.000 -0.067 0.000 1.318 150 F HN 0.015 nan 8.300 nan 0.000 0.569 151 L N 3.602 124.825 121.223 -0.000 0.000 2.261 151 L HA 0.221 4.561 4.340 0.000 0.000 0.289 151 L C 0.240 177.126 176.870 0.027 0.000 1.059 151 L CA -0.620 54.207 54.840 -0.021 0.000 0.816 151 L CB 0.540 42.552 42.059 -0.078 0.000 1.191 151 L HN 0.489 nan 8.230 nan 0.000 0.431 152 N N 2.287 121.017 118.700 0.050 0.000 2.454 152 N HA 0.116 4.856 4.740 0.000 0.000 0.260 152 N C 0.627 176.206 175.510 0.114 0.000 1.218 152 N CA -0.125 52.986 53.050 0.103 0.000 0.904 152 N CB 1.159 39.727 38.487 0.133 0.000 1.065 152 N HN 0.444 nan 8.380 nan 0.000 0.462 153 V N 1.439 121.450 119.914 0.162 0.000 3.539 153 V HA 0.420 4.540 4.120 0.000 0.000 0.262 153 V C 0.185 176.384 176.094 0.174 0.000 1.381 153 V CA -0.031 62.404 62.300 0.226 0.000 1.060 153 V CB -0.536 31.402 31.823 0.192 0.000 0.842 153 V HN 0.521 nan 8.190 nan 0.000 0.445 154 L N 1.216 122.531 121.223 0.153 0.000 2.513 154 L HA 0.685 5.025 4.340 0.000 0.000 0.261 154 L C -1.910 175.071 176.870 0.184 0.000 0.945 154 L CA -0.309 54.586 54.840 0.092 0.000 0.848 154 L CB 2.453 44.485 42.059 -0.046 0.000 1.334 154 L HN 0.254 nan 8.230 nan 0.000 0.407 155 N N 2.102 120.883 118.700 0.135 0.000 2.319 155 N HA 0.826 5.566 4.740 0.000 0.000 0.305 155 N C -0.320 175.277 175.510 0.144 0.000 1.103 155 N CA -0.231 52.929 53.050 0.183 0.000 0.815 155 N CB 2.215 40.786 38.487 0.141 0.000 1.288 155 N HN 0.736 nan 8.380 nan 0.000 0.493 156 G N -0.942 107.987 108.800 0.216 0.000 3.252 156 G HA2 0.759 4.719 3.960 0.000 0.000 0.181 156 G HA3 0.759 4.719 3.960 0.000 0.000 0.181 156 G C 0.070 175.080 174.900 0.183 0.000 1.187 156 G CA -0.256 44.946 45.100 0.169 0.000 0.886 156 G HN 0.812 nan 8.290 nan 0.000 0.615 157 G N -0.946 107.985 108.800 0.219 0.000 2.593 157 G HA2 0.019 3.979 3.960 0.000 0.000 0.237 157 G HA3 0.019 3.979 3.960 0.000 0.000 0.237 157 G C 1.520 176.552 174.900 0.221 0.000 1.312 157 G CA 1.095 46.386 45.100 0.319 0.000 0.896 157 G HN 1.988 nan 8.290 nan 0.000 0.574 158 S N -1.312 114.548 115.700 0.268 0.000 2.400 158 S HA -0.169 4.301 4.470 0.000 0.000 0.232 158 S C 1.522 176.087 174.600 -0.058 0.000 1.025 158 S CA 2.276 60.514 58.200 0.063 0.000 0.993 158 S CB -0.249 62.953 63.200 0.005 0.000 0.808 158 S HN 0.845 nan 8.310 nan 0.000 0.478 159 H N 1.378 120.501 119.070 0.088 0.000 2.505 159 H HA 0.707 5.263 4.556 0.000 0.000 0.289 159 H C 0.377 175.724 175.328 0.031 0.000 1.052 159 H CA 0.024 56.102 56.048 0.050 0.000 1.156 159 H CB -0.135 29.657 29.762 0.051 0.000 1.507 159 H HN 0.582 nan 8.280 nan 0.000 0.548 160 A N -0.007 122.885 122.820 0.120 0.000 2.374 160 A HA 0.660 4.980 4.320 0.000 0.000 0.317 160 A C 0.899 178.494 177.584 0.018 0.000 1.094 160 A CA -0.209 51.865 52.037 0.063 0.000 0.765 160 A CB 1.015 20.048 19.000 0.055 0.000 1.268 160 A HN 0.301 nan 8.150 nan 0.000 0.438 161 G N -0.161 108.642 108.800 0.005 0.000 2.683 161 G HA2 0.587 4.547 3.960 0.000 0.000 0.260 161 G HA3 0.587 4.547 3.960 0.000 0.000 0.260 161 G C 0.788 175.674 174.900 -0.024 0.000 1.238 161 G CA 0.551 45.644 45.100 -0.011 0.000 0.934 161 G HN 2.380 nan 8.290 nan 0.000 0.534 162 G N -1.859 106.926 108.800 -0.025 0.000 2.855 162 G HA2 0.293 4.253 3.960 0.000 0.000 0.352 162 G HA3 0.293 4.253 3.960 0.000 0.000 0.352 162 G C 0.877 175.748 174.900 -0.048 0.000 1.415 162 G CA 0.440 45.526 45.100 -0.024 0.000 0.871 162 G HN 1.819 nan 8.290 nan 0.000 0.543 163 A N -0.761 122.035 122.820 -0.039 0.000 2.220 163 A HA 0.580 4.900 4.320 0.000 0.000 0.211 163 A C 1.410 178.972 177.584 -0.036 0.000 1.176 163 A CA 1.276 53.279 52.037 -0.055 0.000 0.834 163 A CB 0.011 18.990 19.000 -0.036 0.000 0.868 163 A HN 2.029 nan 8.150 nan 0.000 0.488 164 L N 0.651 121.871 121.223 -0.005 0.000 2.667 164 L HA 0.191 4.531 4.340 0.000 0.000 0.278 164 L C 1.232 178.171 176.870 0.116 0.000 1.217 164 L CA 0.651 55.518 54.840 0.046 0.000 0.935 164 L CB 0.324 42.407 42.059 0.040 0.000 1.193 164 L HN 0.230 nan 8.230 nan 0.000 0.493 165 A N 6.034 128.941 122.820 0.145 0.000 1.997 165 A HA 0.231 4.551 4.320 0.000 0.000 0.212 165 A C 0.929 178.736 177.584 0.372 0.000 1.178 165 A CA 0.060 52.281 52.037 0.306 0.000 0.698 165 A CB -0.323 18.671 19.000 -0.010 0.000 0.842 165 A HN 0.649 nan 8.150 nan 0.000 0.458 166 L N 0.294 121.684 121.223 0.279 0.000 2.456 166 L HA 0.077 4.417 4.340 0.000 0.000 0.272 166 L C 1.494 178.501 176.870 0.228 0.000 1.189 166 L CA -0.065 54.917 54.840 0.237 0.000 0.846 166 L CB 0.583 42.702 42.059 0.100 0.000 1.111 166 L HN 0.384 nan 8.230 nan 0.000 0.475 167 K N 1.749 122.203 120.400 0.090 0.000 2.063 167 K HA 0.096 4.416 4.320 0.000 0.000 0.204 167 K C 0.072 176.733 176.600 0.103 0.000 1.039 167 K CA 0.656 57.005 56.287 0.103 0.000 0.957 167 K CB 0.420 32.943 32.500 0.039 0.000 0.764 167 K HN 0.608 nan 8.250 nan 0.000 0.447 168 E N -0.086 120.086 120.200 -0.047 0.000 2.187 168 E HA 0.254 4.604 4.350 0.000 0.000 0.268 168 E C -1.466 175.024 176.600 -0.184 0.000 0.896 168 E CA -0.626 55.775 56.400 0.003 0.000 0.766 168 E CB 1.668 31.372 29.700 0.006 0.000 1.142 168 E HN 0.031 nan 8.360 nan 0.000 0.408 169 F N 2.784 122.750 119.950 0.026 0.000 2.427 169 F HA 0.443 4.970 4.527 0.000 0.000 0.348 169 F C 0.059 175.877 175.800 0.029 0.000 1.125 169 F CA -0.558 57.448 58.000 0.010 0.000 0.989 169 F CB 1.137 40.126 39.000 -0.019 0.000 1.165 169 F HN 0.192 nan 8.300 nan 0.000 0.442 170 M N 5.054 124.738 119.600 0.139 0.000 2.602 170 M HA 0.615 5.095 4.480 0.000 0.000 0.312 170 M C -0.699 175.632 176.300 0.052 0.000 1.181 170 M CA -0.923 54.443 55.300 0.111 0.000 0.910 170 M CB 2.800 35.493 32.600 0.155 0.000 1.723 170 M HN 0.482 nan 8.290 nan 0.000 0.459 171 I N -0.326 120.236 120.570 -0.013 0.000 2.562 171 I HA 0.943 5.113 4.170 0.000 0.000 0.301 171 I C -0.788 175.161 176.117 -0.281 0.000 1.003 171 I CA -0.798 60.441 61.300 -0.103 0.000 1.127 171 I CB 1.896 39.863 38.000 -0.055 0.000 1.304 171 I HN 0.699 nan 8.210 nan 0.000 0.446 172 A N 5.593 128.154 122.820 -0.431 0.000 2.410 172 A HA 0.706 5.026 4.320 0.000 0.000 0.289 172 A C -2.655 174.666 177.584 -0.439 0.000 1.200 172 A CA -1.507 50.081 52.037 -0.748 0.000 0.751 172 A CB 0.724 18.812 19.000 -1.519 0.000 1.161 172 A HN 0.599 nan 8.150 nan 0.000 0.459 173 P HA 0.079 nan 4.420 nan 0.000 0.235 173 P C 1.234 178.516 177.300 -0.030 0.000 1.765 173 P CA 0.295 63.306 63.100 -0.149 0.000 1.034 173 P CB -0.199 31.409 31.700 -0.153 0.000 1.984 174 T N -3.066 111.419 114.554 -0.117 0.000 3.007 174 T HA -0.077 4.273 4.350 0.000 0.000 0.270 174 T C 1.873 176.630 174.700 0.096 0.000 1.107 174 T CA 1.294 63.368 62.100 -0.043 0.000 1.118 174 T CB -0.693 68.116 68.868 -0.099 0.000 0.889 174 T HN 0.247 nan 8.240 nan 0.000 0.506 175 G N 0.742 109.584 108.800 0.070 0.000 2.939 175 G HA2 0.511 4.471 3.960 0.000 0.000 0.210 175 G HA3 0.511 4.471 3.960 0.000 0.000 0.210 175 G C 0.633 175.590 174.900 0.094 0.000 1.160 175 G CA 0.037 45.186 45.100 0.082 0.000 0.770 175 G HN 0.829 nan 8.290 nan 0.000 0.543 176 A N -0.311 122.572 122.820 0.105 0.000 2.466 176 A HA 0.539 4.859 4.320 0.000 0.000 0.238 176 A C 1.561 179.185 177.584 0.068 0.000 1.074 176 A CA 0.866 52.899 52.037 -0.008 0.000 0.774 176 A CB 0.448 19.324 19.000 -0.207 0.000 1.015 176 A HN 0.509 nan 8.150 nan 0.000 0.498 177 K N 0.152 120.507 120.400 -0.076 0.000 2.334 177 K HA 0.357 4.678 4.320 0.000 0.000 0.195 177 K C 0.790 177.334 176.600 -0.094 0.000 1.045 177 K CA 1.569 57.865 56.287 0.014 0.000 1.004 177 K CB -0.428 32.077 32.500 0.009 0.000 0.837 177 K HN 1.424 nan 8.250 nan 0.000 0.510 178 T N -4.802 109.487 114.554 -0.442 0.000 2.883 178 T HA 0.537 4.887 4.350 0.000 0.000 0.296 178 T C 0.454 174.549 174.700 -1.008 0.000 1.117 178 T CA -0.406 61.403 62.100 -0.485 0.000 1.006 178 T CB 1.137 69.882 68.868 -0.205 0.000 1.191 178 T HN 0.103 nan 8.240 nan 0.000 0.508 179 F N 1.557 121.079 119.950 -0.714 0.000 2.146 179 F HA 0.169 4.696 4.527 0.000 0.000 0.298 179 F C 2.540 178.143 175.800 -0.327 0.000 1.096 179 F CA 1.737 59.440 58.000 -0.495 0.000 1.275 179 F CB -0.790 38.174 39.000 -0.059 0.000 1.008 179 F HN 0.794 nan 8.300 nan 0.000 0.480 180 A N 0.104 122.820 122.820 -0.173 0.000 1.883 180 A HA -0.283 4.037 4.320 0.000 0.000 0.217 180 A C 2.272 179.678 177.584 -0.297 0.000 1.186 180 A CA 1.975 53.906 52.037 -0.176 0.000 0.624 180 A CB -1.145 17.820 19.000 -0.058 0.000 0.822 180 A HN 0.577 nan 8.150 nan 0.000 0.444 181 E N -0.178 119.830 120.200 -0.321 0.000 2.085 181 E HA -0.159 4.191 4.350 0.000 0.000 0.194 181 E C 2.183 178.550 176.600 -0.390 0.000 0.994 181 E CA 1.107 57.320 56.400 -0.310 0.000 0.801 181 E CB -0.281 29.254 29.700 -0.275 0.000 0.743 181 E HN 0.534 nan 8.360 nan 0.000 0.453 182 A N 1.185 123.679 122.820 -0.543 0.000 1.883 182 A HA -0.202 4.118 4.320 0.000 0.000 0.217 182 A C 2.150 179.459 177.584 -0.457 0.000 1.186 182 A CA 1.483 53.233 52.037 -0.479 0.000 0.624 182 A CB -0.744 17.973 19.000 -0.471 0.000 0.822 182 A HN 0.387 nan 8.150 nan 0.000 0.444 183 L N -0.159 120.704 121.223 -0.600 0.000 2.093 183 L HA -0.097 4.243 4.340 0.000 0.000 0.208 183 L C 2.448 179.154 176.870 -0.272 0.000 1.085 183 L CA 2.328 56.894 54.840 -0.457 0.000 0.755 183 L CB -0.710 41.048 42.059 -0.502 0.000 0.904 183 L HN 0.528 nan 8.230 nan 0.000 0.435 184 R N 0.201 120.554 120.500 -0.246 0.000 2.061 184 R HA -0.150 4.190 4.340 0.000 0.000 0.230 184 R C 2.451 178.662 176.300 -0.149 0.000 1.140 184 R CA 2.130 58.142 56.100 -0.147 0.000 0.940 184 R CB -0.578 29.655 30.300 -0.112 0.000 0.839 184 R HN 0.589 nan 8.270 nan 0.000 0.429 185 I N -1.383 119.029 120.570 -0.263 0.000 2.361 185 I HA -0.010 4.161 4.170 0.000 0.000 0.251 185 I C 2.114 178.069 176.117 -0.270 0.000 1.133 185 I CA 1.819 62.860 61.300 -0.432 0.000 1.413 185 I CB -0.923 36.534 38.000 -0.904 0.000 1.073 185 I HN 0.215 nan 8.210 nan 0.000 0.424 186 G N 1.741 110.404 108.800 -0.229 0.000 2.459 186 G HA2 -0.351 3.609 3.960 0.000 0.000 0.217 186 G HA3 -0.351 3.609 3.960 0.000 0.000 0.217 186 G C 1.813 176.661 174.900 -0.086 0.000 1.183 186 G CA 1.567 46.576 45.100 -0.151 0.000 0.776 186 G HN 0.615 nan 8.290 nan 0.000 0.552 187 S N 0.616 116.254 115.700 -0.103 0.000 2.383 187 S HA -0.118 4.352 4.470 0.000 0.000 0.229 187 S C 2.006 176.605 174.600 -0.002 0.000 1.030 187 S CA 1.838 59.980 58.200 -0.097 0.000 1.002 187 S CB -0.377 62.800 63.200 -0.039 0.000 0.829 187 S HN 0.601 nan 8.310 nan 0.000 0.467 188 E N 0.657 120.911 120.200 0.090 0.000 2.072 188 E HA -0.040 4.310 4.350 0.000 0.000 0.191 188 E C 2.154 178.850 176.600 0.160 0.000 0.985 188 E CA 1.204 57.716 56.400 0.187 0.000 0.801 188 E CB -0.287 29.560 29.700 0.245 0.000 0.750 188 E HN 0.414 nan 8.360 nan 0.000 0.452 189 V N 0.726 120.724 119.914 0.140 0.000 2.427 189 V HA -0.258 3.862 4.120 0.000 0.000 0.248 189 V C 1.997 178.132 176.094 0.068 0.000 1.051 189 V CA 1.725 64.093 62.300 0.114 0.000 1.048 189 V CB -0.511 31.372 31.823 0.101 0.000 0.666 189 V HN 0.322 nan 8.190 nan 0.000 0.456 190 Y N 1.050 121.295 120.300 -0.093 0.000 2.145 190 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 190 Y C 2.551 178.375 175.900 -0.125 0.000 1.145 190 Y CA 2.235 60.243 58.100 -0.153 0.000 1.148 190 Y CB -0.494 37.806 38.460 -0.266 0.000 0.981 190 Y HN 0.425 nan 8.280 nan 0.000 0.507 191 H N -0.638 118.457 119.070 0.042 0.000 2.321 191 H HA -0.166 4.390 4.556 0.000 0.000 0.300 191 H C 2.187 177.465 175.328 -0.084 0.000 1.087 191 H CA 1.330 57.348 56.048 -0.051 0.000 1.319 191 H CB -0.231 29.561 29.762 0.050 0.000 1.379 191 H HN 0.374 nan 8.280 nan 0.000 0.501 192 N N 0.675 119.422 118.700 0.079 0.000 2.094 192 N HA -0.173 4.567 4.740 0.000 0.000 0.191 192 N C 2.006 177.499 175.510 -0.028 0.000 1.023 192 N CA 1.281 54.345 53.050 0.022 0.000 0.857 192 N CB -0.233 38.270 38.487 0.028 0.000 1.013 192 N HN 0.216 nan 8.380 nan 0.000 0.426 193 L N 1.900 123.079 121.223 -0.074 0.000 2.017 193 L HA -0.109 4.231 4.340 0.000 0.000 0.208 193 L C 2.270 179.050 176.870 -0.150 0.000 1.073 193 L CA 1.769 56.544 54.840 -0.109 0.000 0.745 193 L CB -0.489 41.491 42.059 -0.132 0.000 0.894 193 L HN -0.029 nan 8.230 nan 0.000 0.432 194 K N -0.689 119.560 120.400 -0.252 0.000 2.063 194 K HA -0.180 4.140 4.320 0.000 0.000 0.208 194 K C 2.239 178.787 176.600 -0.088 0.000 1.048 194 K CA 1.629 57.785 56.287 -0.218 0.000 0.928 194 K CB -0.167 32.163 32.500 -0.284 0.000 0.713 194 K HN 0.664 nan 8.250 nan 0.000 0.442 195 S N 0.608 116.276 115.700 -0.053 0.000 2.368 195 S HA -0.129 4.341 4.470 0.000 0.000 0.224 195 S C 2.020 176.617 174.600 -0.006 0.000 1.029 195 S CA 0.890 59.079 58.200 -0.019 0.000 0.988 195 S CB -0.570 62.625 63.200 -0.007 0.000 0.838 195 S HN 0.265 nan 8.310 nan 0.000 0.462 196 L N 1.250 122.469 121.223 -0.006 0.000 2.083 196 L HA -0.093 4.247 4.340 0.000 0.000 0.209 196 L C 3.001 179.907 176.870 0.060 0.000 1.083 196 L CA 1.625 56.475 54.840 0.017 0.000 0.752 196 L CB -1.136 40.931 42.059 0.013 0.000 0.899 196 L HN 0.393 nan 8.230 nan 0.000 0.433 197 T N -0.563 114.019 114.554 0.047 0.000 2.708 197 T HA -0.196 4.154 4.350 0.000 0.000 0.266 197 T C 1.907 176.697 174.700 0.149 0.000 1.037 197 T CA 1.252 63.414 62.100 0.103 0.000 1.146 197 T CB -0.058 68.782 68.868 -0.047 0.000 0.865 197 T HN 0.282 nan 8.240 nan 0.000 0.435 198 K N 0.783 121.219 120.400 0.060 0.000 2.097 198 K HA -0.030 4.290 4.320 0.000 0.000 0.205 198 K C 2.417 179.045 176.600 0.047 0.000 1.050 198 K CA 0.944 57.262 56.287 0.052 0.000 0.938 198 K CB -0.113 32.398 32.500 0.019 0.000 0.718 198 K HN 0.201 nan 8.250 nan 0.000 0.442 199 K N 1.070 121.489 120.400 0.032 0.000 2.032 199 K HA -0.152 4.168 4.320 0.000 0.000 0.209 199 K C 2.077 178.669 176.600 -0.014 0.000 1.048 199 K CA 1.497 57.788 56.287 0.007 0.000 0.927 199 K CB 0.130 32.630 32.500 0.001 0.000 0.712 199 K HN 0.040 nan 8.250 nan 0.000 0.441 200 R N -1.714 118.783 120.500 -0.005 0.000 2.140 200 R HA 0.001 4.341 4.340 0.000 0.000 0.213 200 R C 1.302 177.412 176.300 -0.316 0.000 1.059 200 R CA 0.940 56.937 56.100 -0.173 0.000 1.000 200 R CB 0.228 30.384 30.300 -0.240 0.000 0.910 200 R HN 0.271 nan 8.270 nan 0.000 0.455 201 Y N -0.591 119.693 120.300 -0.027 0.000 2.445 201 Y HA 0.345 4.895 4.550 0.000 0.000 0.247 201 Y C 0.761 176.649 175.900 -0.020 0.000 1.129 201 Y CA 0.164 58.249 58.100 -0.025 0.000 1.251 201 Y CB 1.622 40.064 38.460 -0.030 0.000 1.176 201 Y HN 0.141 nan 8.280 nan 0.000 0.522 202 G N 0.066 108.924 108.800 0.096 0.000 2.587 202 G HA2 0.077 4.037 3.960 0.000 0.000 0.686 202 G HA3 0.077 4.037 3.960 0.000 0.000 0.686 202 G C 0.620 175.550 174.900 0.050 0.000 1.236 202 G CA -0.544 44.588 45.100 0.054 0.000 0.820 202 G HN 0.342 nan 8.290 nan 0.000 0.645 203 A N 0.539 123.377 122.820 0.029 0.000 1.927 203 A HA -0.002 4.318 4.320 0.000 0.000 0.220 203 A C 2.866 180.463 177.584 0.023 0.000 1.185 203 A CA 3.585 55.636 52.037 0.022 0.000 0.639 203 A CB -0.846 18.163 19.000 0.014 0.000 0.820 203 A HN 2.474 nan 8.150 nan 0.000 0.451 204 S N -0.323 115.392 115.700 0.026 0.000 2.474 204 S HA 0.188 4.658 4.470 0.000 0.000 0.235 204 S C 1.841 176.453 174.600 0.020 0.000 0.997 204 S CA 1.086 59.299 58.200 0.022 0.000 0.949 204 S CB -0.480 62.733 63.200 0.022 0.000 0.766 204 S HN 0.967 nan 8.310 nan 0.000 0.517 205 A N 1.206 124.044 122.820 0.029 0.000 2.168 205 A HA 0.352 4.672 4.320 0.000 0.000 0.215 205 A C 2.166 179.739 177.584 -0.017 0.000 1.152 205 A CA 0.936 52.978 52.037 0.008 0.000 0.716 205 A CB -1.339 17.691 19.000 0.049 0.000 0.794 205 A HN 0.649 nan 8.150 nan 0.000 0.465 206 G N 0.059 108.857 108.800 -0.003 0.000 2.471 206 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 206 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 206 G C 0.653 175.556 174.900 0.004 0.000 1.125 206 G CA -0.080 45.012 45.100 -0.013 0.000 0.775 206 G HN 0.499 nan 8.290 nan 0.000 0.548 207 N N 0.179 118.888 118.700 0.014 0.000 2.381 207 N HA 0.252 4.992 4.740 0.000 0.000 0.241 207 N C 0.236 175.769 175.510 0.037 0.000 1.279 207 N CA 0.154 53.221 53.050 0.029 0.000 0.896 207 N CB 1.684 40.185 38.487 0.024 0.000 1.118 207 N HN 0.149 nan 8.380 nan 0.000 0.438 208 V N -2.299 117.649 119.914 0.058 0.000 2.769 208 V HA 0.856 4.976 4.120 0.000 0.000 0.312 208 V C 0.826 176.958 176.094 0.063 0.000 1.058 208 V CA -0.864 61.484 62.300 0.079 0.000 0.952 208 V CB 1.185 33.081 31.823 0.123 0.000 1.019 208 V HN 0.616 nan 8.190 nan 0.000 0.445 209 G N 1.258 110.101 108.800 0.071 0.000 2.508 209 G HA2 0.292 4.252 3.960 0.000 0.000 0.278 209 G HA3 0.292 4.252 3.960 0.000 0.000 0.278 209 G C 0.211 175.149 174.900 0.064 0.000 1.389 209 G CA 0.071 45.210 45.100 0.066 0.000 1.050 209 G HN 0.772 nan 8.290 nan 0.000 0.522 210 D N -0.413 120.022 120.400 0.058 0.000 2.144 210 D HA -0.072 4.568 4.640 0.000 0.000 0.199 210 D C 2.100 178.430 176.300 0.051 0.000 0.984 210 D CA 1.104 55.129 54.000 0.043 0.000 0.834 210 D CB 0.151 40.971 40.800 0.033 0.000 0.955 210 D HN 0.601 nan 8.370 nan 0.000 0.465 211 E N -0.908 119.336 120.200 0.072 0.000 2.479 211 E HA 0.225 4.575 4.350 0.000 0.000 0.193 211 E C 1.098 177.756 176.600 0.098 0.000 1.049 211 E CA 0.333 56.796 56.400 0.105 0.000 0.870 211 E CB 0.659 30.449 29.700 0.149 0.000 0.944 211 E HN 0.279 nan 8.360 nan 0.000 0.492 212 G N 1.132 109.984 108.800 0.087 0.000 2.176 212 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 212 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 212 G C 0.506 175.502 174.900 0.160 0.000 0.986 212 G CA -0.254 44.895 45.100 0.081 0.000 0.643 212 G HN 0.462 nan 8.290 nan 0.000 0.522 213 G N -0.451 108.453 108.800 0.175 0.000 2.537 213 G HA2 0.679 4.640 3.960 0.000 0.000 0.273 213 G HA3 0.679 4.640 3.960 0.000 0.000 0.273 213 G C 0.680 175.685 174.900 0.174 0.000 1.189 213 G CA 0.289 45.541 45.100 0.254 0.000 0.881 213 G HN 1.602 nan 8.290 nan 0.000 0.535 214 V N -1.547 118.430 119.914 0.105 0.000 2.843 214 V HA 0.589 4.709 4.120 0.000 0.000 0.305 214 V C 0.594 176.676 176.094 -0.020 0.000 1.065 214 V CA -0.006 62.292 62.300 -0.003 0.000 1.116 214 V CB 1.091 32.853 31.823 -0.101 0.000 0.968 214 V HN 1.362 nan 8.190 nan 0.000 0.487 215 A N 5.209 128.007 122.820 -0.037 0.000 3.317 215 A HA 0.713 5.033 4.320 0.000 0.000 0.307 215 A C -1.994 175.538 177.584 -0.087 0.000 1.003 215 A CA -1.101 50.911 52.037 -0.043 0.000 0.882 215 A CB -0.165 18.846 19.000 0.018 0.000 1.136 215 A HN 0.852 nan 8.150 nan 0.000 0.488 216 P HA 0.280 nan 4.420 nan 0.000 0.282 216 P C -0.626 176.566 177.300 -0.181 0.000 1.287 216 P CA -0.651 62.306 63.100 -0.238 0.000 0.792 216 P CB 0.565 31.915 31.700 -0.584 0.000 1.163 217 N N 0.031 118.678 118.700 -0.089 0.000 2.466 217 N HA 0.246 4.986 4.740 0.000 0.000 0.263 217 N C -0.359 175.153 175.510 0.004 0.000 1.178 217 N CA 0.299 53.342 53.050 -0.012 0.000 0.983 217 N CB -0.929 37.590 38.487 0.053 0.000 1.331 217 N HN 0.315 nan 8.380 nan 0.000 0.500 218 I N 1.285 121.817 120.570 -0.063 0.000 2.562 218 I HA 0.184 4.354 4.170 0.000 0.000 0.301 218 I C 1.139 177.245 176.117 -0.018 0.000 1.003 218 I CA -0.611 60.662 61.300 -0.046 0.000 1.127 218 I CB 2.068 39.967 38.000 -0.168 0.000 1.304 218 I HN 0.254 nan 8.210 nan 0.000 0.446 219 Q N 2.176 121.979 119.800 0.005 0.000 2.390 219 Q HA 0.134 4.474 4.340 0.000 0.000 0.216 219 Q C 0.406 176.404 176.000 -0.002 0.000 0.916 219 Q CA 0.708 56.513 55.803 0.003 0.000 0.911 219 Q CB 0.733 29.480 28.738 0.015 0.000 1.035 219 Q HN 0.836 nan 8.270 nan 0.000 0.541 220 T N -4.091 110.459 114.554 -0.006 0.000 2.883 220 T HA 0.679 5.029 4.350 0.000 0.000 0.296 220 T C 0.714 175.408 174.700 -0.010 0.000 1.117 220 T CA -0.219 61.884 62.100 0.005 0.000 1.006 220 T CB 1.729 70.608 68.868 0.017 0.000 1.191 220 T HN -0.034 nan 8.240 nan 0.000 0.508 221 A N 0.374 123.226 122.820 0.053 0.000 2.015 221 A HA 0.029 4.349 4.320 0.000 0.000 0.219 221 A C 1.943 179.503 177.584 -0.040 0.000 1.163 221 A CA 1.575 53.677 52.037 0.108 0.000 0.646 221 A CB -0.963 18.187 19.000 0.251 0.000 0.806 221 A HN 0.913 nan 8.150 nan 0.000 0.448 222 E N -0.330 119.874 120.200 0.008 0.000 2.107 222 E HA -0.127 4.223 4.350 0.000 0.000 0.191 222 E C 1.926 178.522 176.600 -0.005 0.000 0.982 222 E CA 1.125 57.551 56.400 0.043 0.000 0.809 222 E CB -0.151 29.648 29.700 0.166 0.000 0.756 222 E HN 0.792 nan 8.360 nan 0.000 0.459 223 E N 0.408 120.594 120.200 -0.024 0.000 2.038 223 E HA -0.245 4.105 4.350 0.000 0.000 0.195 223 E C 1.988 178.517 176.600 -0.119 0.000 1.000 223 E CA 1.196 57.581 56.400 -0.026 0.000 0.803 223 E CB -0.110 29.588 29.700 -0.003 0.000 0.750 223 E HN 0.259 nan 8.360 nan 0.000 0.448 224 A N 0.795 123.446 122.820 -0.282 0.000 1.877 224 A HA -0.152 4.168 4.320 0.000 0.000 0.216 224 A C 2.207 179.527 177.584 -0.439 0.000 1.186 224 A CA 1.230 52.961 52.037 -0.510 0.000 0.620 224 A CB -0.656 17.694 19.000 -1.083 0.000 0.822 224 A HN 0.303 nan 8.150 nan 0.000 0.443 225 L N -0.754 120.211 121.223 -0.430 0.000 2.093 225 L HA -0.161 4.179 4.340 0.000 0.000 0.208 225 L C 2.118 178.872 176.870 -0.193 0.000 1.085 225 L CA 1.317 55.889 54.840 -0.446 0.000 0.755 225 L CB -0.547 40.861 42.059 -1.085 0.000 0.904 225 L HN 0.259 nan 8.230 nan 0.000 0.435 226 D N -0.099 120.281 120.400 -0.033 0.000 2.117 226 D HA -0.190 4.450 4.640 0.000 0.000 0.197 226 D C 2.010 178.341 176.300 0.051 0.000 0.987 226 D CA 1.035 55.111 54.000 0.127 0.000 0.829 226 D CB -0.066 40.810 40.800 0.128 0.000 0.961 226 D HN 0.093 nan 8.370 nan 0.000 0.460 227 L N 0.401 121.619 121.223 -0.008 0.000 2.056 227 L HA -0.046 4.294 4.340 0.000 0.000 0.207 227 L C 2.019 178.878 176.870 -0.019 0.000 1.078 227 L CA 1.337 56.173 54.840 -0.006 0.000 0.749 227 L CB -0.348 41.694 42.059 -0.029 0.000 0.901 227 L HN 0.029 nan 8.230 nan 0.000 0.433 228 I N -1.841 118.700 120.570 -0.049 0.000 2.252 228 I HA -0.245 3.925 4.170 0.000 0.000 0.245 228 I C 2.339 178.471 176.117 0.025 0.000 1.102 228 I CA 0.922 62.211 61.300 -0.019 0.000 1.385 228 I CB -0.356 37.632 38.000 -0.020 0.000 1.064 228 I HN 0.048 nan 8.210 nan 0.000 0.414 229 V N 0.955 120.902 119.914 0.055 0.000 2.332 229 V HA -0.322 3.798 4.120 0.000 0.000 0.248 229 V C 2.051 178.180 176.094 0.059 0.000 1.055 229 V CA 2.097 64.450 62.300 0.089 0.000 1.038 229 V CB -0.658 31.263 31.823 0.163 0.000 0.651 229 V HN 0.409 nan 8.190 nan 0.000 0.450 230 D N 0.128 120.556 120.400 0.047 0.000 2.178 230 D HA -0.119 4.521 4.640 0.000 0.000 0.201 230 D C 2.172 178.483 176.300 0.019 0.000 0.980 230 D CA 1.566 55.585 54.000 0.031 0.000 0.842 230 D CB -0.284 40.533 40.800 0.028 0.000 0.948 230 D HN 0.467 nan 8.370 nan 0.000 0.472 231 A N 0.598 123.428 122.820 0.017 0.000 1.873 231 A HA -0.102 4.218 4.320 0.000 0.000 0.215 231 A C 2.366 179.963 177.584 0.023 0.000 1.186 231 A CA 0.768 52.812 52.037 0.012 0.000 0.616 231 A CB -0.708 18.294 19.000 0.003 0.000 0.823 231 A HN 0.172 nan 8.150 nan 0.000 0.442 232 I N -0.532 120.060 120.570 0.037 0.000 2.151 232 I HA -0.311 3.859 4.170 0.000 0.000 0.243 232 I C 2.592 178.723 176.117 0.023 0.000 1.080 232 I CA 2.014 63.347 61.300 0.054 0.000 1.339 232 I CB -0.245 37.792 38.000 0.062 0.000 1.039 232 I HN 0.350 nan 8.210 nan 0.000 0.409 233 K N 0.894 121.302 120.400 0.014 0.000 2.025 233 K HA -0.146 4.174 4.320 0.000 0.000 0.207 233 K C 2.251 178.830 176.600 -0.035 0.000 1.049 233 K CA 1.374 57.658 56.287 -0.006 0.000 0.933 233 K CB -0.164 32.340 32.500 0.007 0.000 0.714 233 K HN 0.287 nan 8.250 nan 0.000 0.438 234 A N 0.889 123.694 122.820 -0.025 0.000 1.940 234 A HA -0.151 4.169 4.320 0.000 0.000 0.219 234 A C 2.176 179.718 177.584 -0.069 0.000 1.176 234 A CA 2.034 54.050 52.037 -0.035 0.000 0.631 234 A CB -0.713 18.277 19.000 -0.016 0.000 0.814 234 A HN 0.451 nan 8.150 nan 0.000 0.446 235 A N -1.911 120.857 122.820 -0.087 0.000 2.208 235 A HA 0.402 4.722 4.320 0.000 0.000 0.209 235 A C 1.815 179.111 177.584 -0.481 0.000 1.161 235 A CA 1.207 53.134 52.037 -0.184 0.000 0.782 235 A CB -0.990 17.988 19.000 -0.037 0.000 0.816 235 A HN 1.958 nan 8.150 nan 0.000 0.477 236 G N -1.139 107.477 108.800 -0.306 0.000 2.160 236 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 236 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 236 G C 0.317 175.039 174.900 -0.297 0.000 1.008 236 G CA 0.536 45.462 45.100 -0.289 0.000 0.724 236 G HN 0.672 nan 8.290 nan 0.000 0.514 237 H N 0.154 119.223 119.070 -0.002 0.000 2.505 237 H HA 0.218 4.774 4.556 0.000 0.000 0.286 237 H C 0.508 175.833 175.328 -0.004 0.000 1.072 237 H CA -0.336 55.707 56.048 -0.007 0.000 1.141 237 H CB 0.303 30.056 29.762 -0.016 0.000 1.550 237 H HN 0.352 nan 8.280 nan 0.000 0.547 238 D N 0.542 120.990 120.400 0.079 0.000 2.525 238 D HA 0.124 4.764 4.640 0.000 0.000 0.235 238 D C 1.587 177.920 176.300 0.056 0.000 1.137 238 D CA 1.743 55.777 54.000 0.057 0.000 0.868 238 D CB 0.535 41.356 40.800 0.035 0.000 1.180 238 D HN 0.568 nan 8.370 nan 0.000 0.465 239 G N 2.179 111.007 108.800 0.047 0.000 2.184 239 G HA2 -0.386 3.574 3.960 0.000 0.000 0.264 239 G HA3 -0.386 3.574 3.960 0.000 0.000 0.264 239 G C 1.081 176.006 174.900 0.042 0.000 0.975 239 G CA 0.690 45.815 45.100 0.042 0.000 0.642 239 G HN 0.547 nan 8.290 nan 0.000 0.536 240 K N -0.916 119.510 120.400 0.045 0.000 2.399 240 K HA 0.367 4.687 4.320 0.000 0.000 0.196 240 K C 0.423 177.014 176.600 -0.015 0.000 1.103 240 K CA 0.093 56.392 56.287 0.020 0.000 0.986 240 K CB 0.732 33.238 32.500 0.010 0.000 0.952 240 K HN 0.310 nan 8.250 nan 0.000 0.541 241 I N 2.181 122.748 120.570 -0.005 0.000 2.406 241 I HA 0.291 4.461 4.170 0.000 0.000 0.290 241 I C -0.107 175.987 176.117 -0.040 0.000 0.999 241 I CA -0.698 60.576 61.300 -0.044 0.000 1.124 241 I CB 1.420 39.410 38.000 -0.016 0.000 1.289 241 I HN -0.130 nan 8.210 nan 0.000 0.441 242 K N 5.739 126.080 120.400 -0.100 0.000 2.312 242 K HA 0.711 5.031 4.320 0.000 0.000 0.236 242 K C -0.535 176.011 176.600 -0.090 0.000 1.079 242 K CA -0.861 55.383 56.287 -0.071 0.000 0.900 242 K CB 2.051 34.505 32.500 -0.078 0.000 1.297 242 K HN 0.415 nan 8.250 nan 0.000 0.498 243 I N 0.054 120.609 120.570 -0.025 0.000 2.569 243 I HA 0.452 4.622 4.170 0.000 0.000 0.296 243 I C 0.143 176.293 176.117 0.054 0.000 1.028 243 I CA -0.882 60.426 61.300 0.014 0.000 1.082 243 I CB 2.312 40.355 38.000 0.071 0.000 1.264 243 I HN 0.554 nan 8.210 nan 0.000 0.429 244 G N 5.773 114.629 108.800 0.094 0.000 2.482 244 G HA2 0.802 4.762 3.960 0.000 0.000 0.317 244 G HA3 0.802 4.762 3.960 0.000 0.000 0.317 244 G C -1.185 173.713 174.900 -0.004 0.000 1.241 244 G CA -0.541 44.648 45.100 0.148 0.000 0.967 244 G HN 0.411 nan 8.290 nan 0.000 0.482 245 L N 0.642 121.797 121.223 -0.113 0.000 2.341 245 L HA 0.565 4.906 4.340 0.000 0.000 0.267 245 L C -1.155 175.568 176.870 -0.246 0.000 1.009 245 L CA -1.077 53.586 54.840 -0.295 0.000 0.819 245 L CB 2.548 44.349 42.059 -0.430 0.000 1.323 245 L HN 0.399 nan 8.230 nan 0.000 0.425 246 D N -0.055 120.183 120.400 -0.269 0.000 2.462 246 D HA 0.284 4.924 4.640 0.000 0.000 0.245 246 D C 0.261 176.419 176.300 -0.238 0.000 1.122 246 D CA -0.479 53.397 54.000 -0.207 0.000 0.864 246 D CB 1.653 42.386 40.800 -0.111 0.000 1.098 246 D HN 0.512 nan 8.370 nan 0.000 0.541 247 C N 3.096 122.232 119.300 -0.273 0.000 2.446 247 C HA 0.319 4.779 4.460 0.000 0.000 0.279 247 C C 1.575 176.466 174.990 -0.164 0.000 1.366 247 C CA 0.448 59.346 59.018 -0.200 0.000 1.763 247 C CB -1.364 26.206 27.740 -0.284 0.000 1.929 247 C HN 0.901 nan 8.230 nan 0.000 0.509 248 A N 1.396 124.078 122.820 -0.229 0.000 2.511 248 A HA -0.209 4.111 4.320 0.000 0.000 0.297 248 A C 1.568 178.827 177.584 -0.542 0.000 1.476 248 A CA 0.914 52.790 52.037 -0.268 0.000 0.757 248 A CB -1.726 17.171 19.000 -0.171 0.000 1.072 248 A HN 1.038 nan 8.150 nan 0.000 0.413 249 S N -0.896 114.410 115.700 -0.657 0.000 2.481 249 S HA -0.039 4.431 4.470 0.000 0.000 0.231 249 S C 1.720 175.790 174.600 -0.883 0.000 0.996 249 S CA 1.265 58.722 58.200 -1.237 0.000 0.942 249 S CB -0.260 62.548 63.200 -0.654 0.000 0.768 249 S HN 0.986 nan 8.310 nan 0.000 0.520 250 S N 2.121 117.535 115.700 -0.476 0.000 2.419 250 S HA -0.096 4.374 4.470 0.000 0.000 0.235 250 S C 1.681 176.076 174.600 -0.342 0.000 1.019 250 S CA 1.316 59.332 58.200 -0.306 0.000 0.982 250 S CB -0.347 62.725 63.200 -0.213 0.000 0.789 250 S HN 0.696 nan 8.310 nan 0.000 0.490 251 E N 0.245 120.142 120.200 -0.506 0.000 2.427 251 E HA -0.046 4.304 4.350 0.000 0.000 0.196 251 E C 0.629 176.813 176.600 -0.694 0.000 1.028 251 E CA 0.613 56.723 56.400 -0.483 0.000 0.864 251 E CB 0.002 29.455 29.700 -0.412 0.000 0.813 251 E HN 0.821 nan 8.360 nan 0.000 0.514 252 F N -1.908 117.686 119.950 -0.593 0.000 2.735 252 F HA 0.351 4.878 4.527 0.000 0.000 0.308 252 F C -0.135 175.483 175.800 -0.304 0.000 1.112 252 F CA -1.274 56.346 58.000 -0.633 0.000 1.235 252 F CB -0.435 38.106 39.000 -0.765 0.000 1.027 252 F HN -0.261 nan 8.300 nan 0.000 0.528 253 F N 3.396 123.133 119.950 -0.355 0.000 2.411 253 F HA 0.616 5.143 4.527 0.000 0.000 0.350 253 F C -0.325 175.268 175.800 -0.345 0.000 1.114 253 F CA -0.622 57.109 58.000 -0.448 0.000 1.135 253 F CB 0.692 39.403 39.000 -0.483 0.000 1.120 253 F HN -0.053 nan 8.300 nan 0.000 0.495 254 K N 4.970 124.816 120.400 -0.923 0.000 2.565 254 K HA 0.196 4.516 4.320 0.000 0.000 0.249 254 K C -0.743 175.497 176.600 -0.599 0.000 0.958 254 K CA -0.770 55.139 56.287 -0.630 0.000 0.806 254 K CB 1.708 33.899 32.500 -0.515 0.000 1.194 254 K HN 0.684 nan 8.250 nan 0.000 0.434 255 D N 1.862 121.997 120.400 -0.442 0.000 2.911 255 D HA -0.218 4.422 4.640 0.000 0.000 0.227 255 D C 0.687 176.815 176.300 -0.286 0.000 1.164 255 D CA 2.149 56.017 54.000 -0.219 0.000 0.782 255 D CB -0.789 40.006 40.800 -0.008 0.000 1.094 255 D HN 1.037 nan 8.370 nan 0.000 0.425 256 G N -1.364 107.020 108.800 -0.694 0.000 2.176 256 G HA2 -0.301 3.659 3.960 0.000 0.000 0.232 256 G HA3 -0.301 3.659 3.960 0.000 0.000 0.232 256 G C 0.394 175.123 174.900 -0.285 0.000 0.986 256 G CA 0.468 45.377 45.100 -0.319 0.000 0.643 256 G HN 0.591 nan 8.290 nan 0.000 0.522 257 K N -1.094 118.978 120.400 -0.548 0.000 2.395 257 K HA 0.680 5.000 4.320 0.000 0.000 0.245 257 K C -1.337 175.016 176.600 -0.412 0.000 1.017 257 K CA -0.992 55.185 56.287 -0.184 0.000 0.852 257 K CB 1.514 34.113 32.500 0.165 0.000 1.311 257 K HN 0.061 nan 8.250 nan 0.000 0.452 258 Y N 0.710 121.078 120.300 0.114 0.000 2.388 258 Y HA 0.144 4.694 4.550 0.000 0.000 0.328 258 Y C -0.528 175.324 175.900 -0.081 0.000 0.963 258 Y CA -0.923 57.259 58.100 0.138 0.000 1.240 258 Y CB 1.115 39.751 38.460 0.293 0.000 1.118 258 Y HN 0.459 nan 8.280 nan 0.000 0.484 259 D N 3.955 124.200 120.400 -0.258 0.000 2.411 259 D HA 0.181 4.821 4.640 0.000 0.000 0.225 259 D C 0.478 176.639 176.300 -0.230 0.000 1.156 259 D CA 0.014 53.720 54.000 -0.490 0.000 0.874 259 D CB 0.834 40.885 40.800 -1.248 0.000 1.034 259 D HN 0.611 nan 8.370 nan 0.000 0.502 260 L N 2.051 123.138 121.223 -0.228 0.000 2.376 260 L HA 0.032 4.372 4.340 0.000 0.000 0.219 260 L C 0.795 177.637 176.870 -0.048 0.000 1.133 260 L CA 0.573 55.239 54.840 -0.291 0.000 0.816 260 L CB 0.063 41.944 42.059 -0.297 0.000 0.933 260 L HN 0.319 nan 8.230 nan 0.000 0.449 261 D N -0.115 120.284 120.400 -0.001 0.000 2.889 261 D HA 0.020 4.660 4.640 0.000 0.000 0.243 261 D C 1.406 177.716 176.300 0.017 0.000 1.270 261 D CA -0.152 53.852 54.000 0.007 0.000 0.838 261 D CB 0.134 40.959 40.800 0.041 0.000 1.040 261 D HN 0.238 nan 8.370 nan 0.000 0.480 262 F N -0.072 119.818 119.950 -0.100 0.000 2.365 262 F HA 0.045 4.572 4.527 0.000 0.000 0.300 262 F C 1.610 177.395 175.800 -0.024 0.000 1.090 262 F CA 0.698 58.649 58.000 -0.080 0.000 1.408 262 F CB -0.170 38.794 39.000 -0.060 0.000 1.060 262 F HN -0.165 nan 8.300 nan 0.000 0.534 263 K N 0.436 120.395 120.400 -0.736 0.000 2.116 263 K HA -0.098 4.222 4.320 0.000 0.000 0.203 263 K C 0.599 177.070 176.600 -0.215 0.000 1.052 263 K CA 0.489 56.447 56.287 -0.549 0.000 0.952 263 K CB -0.417 31.740 32.500 -0.572 0.000 0.729 263 K HN 0.163 nan 8.250 nan 0.000 0.446 264 N N 1.993 120.611 118.700 -0.138 0.000 2.434 264 N HA -0.025 4.715 4.740 0.000 0.000 0.268 264 N C -2.097 173.416 175.510 0.005 0.000 1.256 264 N CA -1.005 52.019 53.050 -0.043 0.000 0.914 264 N CB 1.237 39.718 38.487 -0.010 0.000 1.088 264 N HN -0.086 nan 8.380 nan 0.000 0.478 265 P HA -0.004 nan 4.420 nan 0.000 0.219 265 P C -0.616 176.721 177.300 0.062 0.000 1.150 265 P CA 1.117 64.237 63.100 0.033 0.000 0.814 265 P CB 0.198 31.910 31.700 0.020 0.000 0.787 266 N N -0.039 118.694 118.700 0.056 0.000 3.301 266 N HA 0.361 5.101 4.740 0.000 0.000 0.289 266 N C -0.077 175.488 175.510 0.093 0.000 1.343 266 N CA -0.155 52.934 53.050 0.064 0.000 1.136 266 N CB -0.068 38.441 38.487 0.037 0.000 1.402 266 N HN 0.057 nan 8.380 nan 0.000 0.516 267 S N 0.814 116.614 115.700 0.165 0.000 2.513 267 S HA 0.185 4.655 4.470 0.000 0.000 0.276 267 S C -0.191 174.552 174.600 0.238 0.000 1.254 267 S CA -0.601 57.758 58.200 0.265 0.000 1.053 267 S CB 0.601 64.049 63.200 0.413 0.000 0.958 267 S HN 0.327 nan 8.310 nan 0.000 0.491 268 D N 2.209 122.694 120.400 0.142 0.000 2.313 268 D HA 0.477 5.117 4.640 0.000 0.000 0.239 268 D C 1.171 177.285 176.300 -0.309 0.000 1.142 268 D CA -0.108 53.855 54.000 -0.063 0.000 0.847 268 D CB 1.136 41.919 40.800 -0.029 0.000 1.082 268 D HN 0.504 nan 8.370 nan 0.000 0.480 269 K N 1.733 121.693 120.400 -0.734 0.000 2.519 269 K HA -0.068 4.253 4.320 0.000 0.000 0.196 269 K C 1.798 178.065 176.600 -0.554 0.000 1.041 269 K CA 1.338 56.839 56.287 -1.311 0.000 0.954 269 K CB -0.533 31.226 32.500 -1.236 0.000 0.774 269 K HN 0.457 nan 8.250 nan 0.000 0.480 270 S N -0.023 115.512 115.700 -0.275 0.000 2.406 270 S HA 0.020 4.490 4.470 0.000 0.000 0.228 270 S C 2.471 177.066 174.600 -0.009 0.000 1.020 270 S CA 1.366 59.501 58.200 -0.109 0.000 0.965 270 S CB 0.125 63.281 63.200 -0.074 0.000 0.798 270 S HN 0.836 nan 8.310 nan 0.000 0.488 271 K N 0.050 120.473 120.400 0.039 0.000 2.367 271 K HA 0.127 4.447 4.320 0.000 0.000 0.194 271 K C -0.089 176.680 176.600 0.281 0.000 1.027 271 K CA -0.149 56.218 56.287 0.133 0.000 1.075 271 K CB -0.474 32.097 32.500 0.119 0.000 0.845 271 K HN 0.337 nan 8.250 nan 0.000 0.529 272 W N 1.004 122.316 121.300 0.019 0.000 2.322 272 W HA 0.375 5.035 4.660 0.000 0.000 0.328 272 W C 0.268 176.823 176.519 0.061 0.000 1.395 272 W CA -1.084 56.283 57.345 0.036 0.000 1.267 272 W CB -0.633 28.834 29.460 0.012 0.000 1.259 272 W HN 0.125 nan 8.180 nan 0.000 0.560 273 L N 3.458 124.860 121.223 0.299 0.000 2.379 273 L HA 0.408 4.748 4.340 0.000 0.000 0.269 273 L C 1.246 178.309 176.870 0.322 0.000 1.084 273 L CA -0.820 54.161 54.840 0.235 0.000 0.802 273 L CB 0.675 42.819 42.059 0.140 0.000 1.175 273 L HN 0.425 nan 8.230 nan 0.000 0.448 274 T N -1.387 113.314 114.554 0.245 0.000 2.816 274 T HA 0.235 4.585 4.350 0.000 0.000 0.282 274 T C 1.333 176.201 174.700 0.281 0.000 0.993 274 T CA -0.155 62.109 62.100 0.273 0.000 0.994 274 T CB 1.406 70.371 68.868 0.162 0.000 1.025 274 T HN 0.696 nan 8.240 nan 0.000 0.529 275 G N 1.328 110.305 108.800 0.296 0.000 2.553 275 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 275 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 275 G C -0.884 174.067 174.900 0.085 0.000 1.195 275 G CA 0.920 46.099 45.100 0.133 0.000 0.779 275 G HN 0.675 nan 8.290 nan 0.000 0.577 276 P HA -0.045 nan 4.420 nan 0.000 0.218 276 P C 1.927 179.288 177.300 0.102 0.000 1.149 276 P CA 1.167 64.351 63.100 0.140 0.000 0.817 276 P CB -0.017 31.739 31.700 0.094 0.000 0.785 277 Q N -1.078 118.763 119.800 0.068 0.000 2.050 277 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 277 Q C 2.023 177.978 176.000 -0.075 0.000 0.980 277 Q CA 1.103 56.922 55.803 0.026 0.000 0.840 277 Q CB -0.752 28.016 28.738 0.049 0.000 0.898 277 Q HN 0.178 nan 8.270 nan 0.000 0.424 278 L N 0.472 121.618 121.223 -0.129 0.000 2.109 278 L HA -0.025 4.315 4.340 0.000 0.000 0.207 278 L C 2.107 178.559 176.870 -0.696 0.000 1.086 278 L CA 1.848 56.436 54.840 -0.421 0.000 0.760 278 L CB -0.741 41.026 42.059 -0.486 0.000 0.910 278 L HN 0.095 nan 8.230 nan 0.000 0.437 279 A N -0.840 121.803 122.820 -0.296 0.000 1.978 279 A HA -0.238 4.082 4.320 0.000 0.000 0.220 279 A C 1.993 179.304 177.584 -0.454 0.000 1.170 279 A CA 1.963 53.822 52.037 -0.298 0.000 0.636 279 A CB -0.757 18.338 19.000 0.159 0.000 0.810 279 A HN 0.536 nan 8.150 nan 0.000 0.448 280 D N -0.693 119.596 120.400 -0.184 0.000 2.149 280 D HA -0.086 4.554 4.640 0.000 0.000 0.201 280 D C 1.838 178.094 176.300 -0.075 0.000 0.972 280 D CA 0.953 54.949 54.000 -0.006 0.000 0.835 280 D CB -0.299 40.546 40.800 0.075 0.000 0.966 280 D HN 0.343 nan 8.370 nan 0.000 0.476 281 L N 0.602 121.679 121.223 -0.243 0.000 1.971 281 L HA -0.250 4.090 4.340 0.000 0.000 0.215 281 L C 2.066 178.864 176.870 -0.121 0.000 1.072 281 L CA 1.773 56.477 54.840 -0.228 0.000 0.758 281 L CB -1.113 40.715 42.059 -0.385 0.000 0.889 281 L HN 0.024 nan 8.230 nan 0.000 0.433 282 Y N -0.148 120.050 120.300 -0.170 0.000 2.207 282 Y HA -0.265 4.285 4.550 0.000 0.000 0.287 282 Y C 2.696 178.638 175.900 0.069 0.000 1.156 282 Y CA 1.651 59.682 58.100 -0.116 0.000 1.182 282 Y CB -1.500 36.791 38.460 -0.282 0.000 0.979 282 Y HN 0.477 nan 8.280 nan 0.000 0.521 283 H N -0.713 118.524 119.070 0.279 0.000 2.319 283 H HA -0.179 4.377 4.556 0.000 0.000 0.299 283 H C 2.502 177.913 175.328 0.138 0.000 1.092 283 H CA 1.634 57.803 56.048 0.203 0.000 1.302 283 H CB -0.143 29.718 29.762 0.165 0.000 1.373 283 H HN 0.379 nan 8.280 nan 0.000 0.497 284 S N 0.996 116.837 115.700 0.236 0.000 2.383 284 S HA -0.152 4.318 4.470 0.000 0.000 0.229 284 S C 2.112 176.822 174.600 0.182 0.000 1.030 284 S CA 1.089 59.386 58.200 0.161 0.000 1.002 284 S CB -0.620 62.650 63.200 0.116 0.000 0.829 284 S HN 0.315 nan 8.310 nan 0.000 0.467 285 L N 0.238 121.602 121.223 0.234 0.000 2.093 285 L HA 0.004 4.344 4.340 0.000 0.000 0.208 285 L C 2.944 180.005 176.870 0.319 0.000 1.085 285 L CA 1.390 56.433 54.840 0.339 0.000 0.755 285 L CB -0.588 41.647 42.059 0.294 0.000 0.904 285 L HN 0.334 nan 8.230 nan 0.000 0.435 286 M N 0.127 119.872 119.600 0.242 0.000 2.159 286 M HA -0.211 4.269 4.480 0.000 0.000 0.263 286 M C 2.845 179.222 176.300 0.128 0.000 1.063 286 M CA 2.186 57.600 55.300 0.190 0.000 1.110 286 M CB -0.476 32.239 32.600 0.191 0.000 1.374 286 M HN 0.270 nan 8.290 nan 0.000 0.411 287 K N 0.790 121.252 120.400 0.103 0.000 2.057 287 K HA -0.086 4.234 4.320 0.000 0.000 0.206 287 K C 1.855 178.437 176.600 -0.030 0.000 1.050 287 K CA 1.547 57.856 56.287 0.036 0.000 0.935 287 K CB -0.750 31.769 32.500 0.031 0.000 0.715 287 K HN 0.446 nan 8.250 nan 0.000 0.439 288 R N -1.853 118.593 120.500 -0.089 0.000 2.210 288 R HA 0.172 4.512 4.340 0.000 0.000 0.203 288 R C -0.243 175.702 176.300 -0.592 0.000 1.010 288 R CA 0.242 56.111 56.100 -0.386 0.000 1.008 288 R CB 0.181 30.123 30.300 -0.596 0.000 0.923 288 R HN 0.541 nan 8.270 nan 0.000 0.469 289 Y N -0.356 119.981 120.300 0.062 0.000 2.545 289 Y HA 0.300 4.850 4.550 0.000 0.000 0.348 289 Y C -2.039 173.896 175.900 0.057 0.000 1.002 289 Y CA -3.148 54.989 58.100 0.062 0.000 1.039 289 Y CB 1.403 39.913 38.460 0.083 0.000 1.271 289 Y HN -0.144 nan 8.280 nan 0.000 0.467 290 P HA 0.193 nan 4.420 nan 0.000 0.225 290 P C -0.558 176.814 177.300 0.120 0.000 1.768 290 P CA 0.464 63.640 63.100 0.127 0.000 0.943 290 P CB -0.503 31.255 31.700 0.097 0.000 1.936 291 I N 1.380 122.033 120.570 0.138 0.000 2.371 291 I HA 0.024 4.194 4.170 0.000 0.000 0.290 291 I C 1.729 177.909 176.117 0.105 0.000 1.028 291 I CA -0.341 61.027 61.300 0.114 0.000 1.345 291 I CB 1.684 39.755 38.000 0.119 0.000 1.407 291 I HN -0.029 nan 8.210 nan 0.000 0.501 292 V N 1.443 121.429 119.914 0.120 0.000 3.605 292 V HA 0.315 4.435 4.120 0.000 0.000 0.284 292 V C 0.446 176.677 176.094 0.229 0.000 1.386 292 V CA 0.023 62.434 62.300 0.184 0.000 1.053 292 V CB 0.359 32.317 31.823 0.226 0.000 0.857 292 V HN 0.652 nan 8.190 nan 0.000 0.436 293 S N -0.172 115.628 115.700 0.166 0.000 2.543 293 S HA 0.790 5.260 4.470 0.000 0.000 0.273 293 S C -1.383 173.221 174.600 0.006 0.000 1.152 293 S CA -0.511 57.755 58.200 0.110 0.000 0.910 293 S CB 1.782 65.063 63.200 0.134 0.000 1.105 293 S HN 0.337 nan 8.310 nan 0.000 0.465 294 I N 3.057 123.596 120.570 -0.052 0.000 2.534 294 I HA 0.454 4.624 4.170 0.000 0.000 0.288 294 I C -0.456 175.559 176.117 -0.170 0.000 1.077 294 I CA -0.488 60.714 61.300 -0.163 0.000 1.051 294 I CB 2.087 39.938 38.000 -0.249 0.000 1.234 294 I HN 0.622 nan 8.210 nan 0.000 0.425 295 E N 5.441 125.516 120.200 -0.208 0.000 2.183 295 E HA 0.206 4.556 4.350 0.000 0.000 0.271 295 E C -0.931 175.545 176.600 -0.207 0.000 0.919 295 E CA -0.484 55.833 56.400 -0.137 0.000 0.781 295 E CB 1.171 30.809 29.700 -0.103 0.000 1.140 295 E HN 0.533 nan 8.360 nan 0.000 0.402 296 D N 4.141 124.504 120.400 -0.063 0.000 2.704 296 D HA -0.149 4.491 4.640 0.000 0.000 0.232 296 D C -1.807 174.149 176.300 -0.574 0.000 1.183 296 D CA 0.402 54.337 54.000 -0.109 0.000 0.647 296 D CB -0.429 40.349 40.800 -0.036 0.000 1.013 296 D HN 0.445 nan 8.370 nan 0.000 0.415 297 P HA -0.118 nan 4.420 nan 0.000 0.220 297 P C 0.429 176.777 177.300 -1.587 0.000 1.148 297 P CA 1.125 63.390 63.100 -1.391 0.000 0.803 297 P CB 0.230 30.905 31.700 -1.708 0.000 0.782 298 F N -0.780 118.530 119.950 -1.067 0.000 2.639 298 F HA 0.644 5.171 4.527 0.000 0.000 0.339 298 F C 0.886 176.565 175.800 -0.202 0.000 1.071 298 F CA -1.590 55.996 58.000 -0.691 0.000 0.994 298 F CB 0.167 38.693 39.000 -0.790 0.000 1.341 298 F HN -0.228 nan 8.300 nan 0.000 0.498 299 A N 0.150 123.057 122.820 0.146 0.000 2.327 299 A HA 0.254 4.574 4.320 0.000 0.000 0.255 299 A C 1.223 178.772 177.584 -0.058 0.000 1.099 299 A CA -0.139 51.794 52.037 -0.173 0.000 0.801 299 A CB -0.020 18.401 19.000 -0.965 0.000 1.062 299 A HN 0.920 nan 8.150 nan 0.000 0.496 300 E N -0.321 119.772 120.200 -0.178 0.000 2.401 300 E HA -0.153 4.197 4.350 0.000 0.000 0.199 300 E C -0.544 175.862 176.600 -0.324 0.000 1.023 300 E CA 1.447 57.737 56.400 -0.183 0.000 0.859 300 E CB -0.024 29.601 29.700 -0.125 0.000 0.780 300 E HN 0.634 nan 8.360 nan 0.000 0.523 301 D N 0.619 120.819 120.400 -0.332 0.000 2.556 301 D HA 0.009 4.649 4.640 0.000 0.000 0.237 301 D C -0.406 175.676 176.300 -0.362 0.000 1.296 301 D CA -0.093 53.680 54.000 -0.379 0.000 0.807 301 D CB 0.352 41.158 40.800 0.010 0.000 1.084 301 D HN 0.007 nan 8.370 nan 0.000 0.510 302 D N 0.095 120.318 120.400 -0.295 0.000 2.845 302 D HA 0.024 4.664 4.640 0.000 0.000 0.235 302 D C 0.987 177.374 176.300 0.144 0.000 1.158 302 D CA -0.403 53.574 54.000 -0.038 0.000 0.990 302 D CB -0.366 40.406 40.800 -0.047 0.000 1.094 302 D HN 0.124 nan 8.370 nan 0.000 0.486 303 W N 0.993 122.392 121.300 0.165 0.000 2.321 303 W HA -0.202 4.458 4.660 0.000 0.000 0.306 303 W C 2.606 179.237 176.519 0.187 0.000 1.217 303 W CA 1.623 59.056 57.345 0.145 0.000 1.257 303 W CB -0.463 29.026 29.460 0.048 0.000 1.145 303 W HN 0.365 nan 8.180 nan 0.000 0.509 304 E N 0.553 120.966 120.200 0.355 0.000 2.110 304 E HA -0.122 4.229 4.350 0.000 0.000 0.193 304 E C 1.932 178.630 176.600 0.163 0.000 0.988 304 E CA 1.928 58.469 56.400 0.235 0.000 0.804 304 E CB -1.148 28.651 29.700 0.164 0.000 0.745 304 E HN 0.329 nan 8.360 nan 0.000 0.458 305 A N -0.122 122.732 122.820 0.056 0.000 1.877 305 A HA -0.048 4.272 4.320 0.000 0.000 0.216 305 A C 2.212 179.535 177.584 -0.435 0.000 1.186 305 A CA 1.614 53.449 52.037 -0.336 0.000 0.620 305 A CB -0.875 17.803 19.000 -0.538 0.000 0.822 305 A HN 0.694 nan 8.150 nan 0.000 0.443 306 W N 0.533 121.736 121.300 -0.162 0.000 2.333 306 W HA -0.139 4.521 4.660 0.000 0.000 0.316 306 W C 2.896 179.560 176.519 0.240 0.000 1.215 306 W CA 1.821 59.248 57.345 0.137 0.000 1.278 306 W CB -0.749 28.803 29.460 0.154 0.000 1.154 306 W HN 0.263 nan 8.180 nan 0.000 0.486 307 S N -1.620 114.361 115.700 0.468 0.000 2.368 307 S HA -0.275 4.195 4.470 0.000 0.000 0.225 307 S C 1.688 176.497 174.600 0.347 0.000 1.030 307 S CA 1.549 59.982 58.200 0.388 0.000 0.999 307 S CB -0.814 62.576 63.200 0.316 0.000 0.844 307 S HN 0.416 nan 8.310 nan 0.000 0.459 308 H N -0.382 118.805 119.070 0.195 0.000 2.353 308 H HA -0.093 4.463 4.556 0.000 0.000 0.300 308 H C 2.073 177.532 175.328 0.219 0.000 1.090 308 H CA 1.583 57.724 56.048 0.156 0.000 1.327 308 H CB -0.253 29.559 29.762 0.083 0.000 1.383 308 H HN 0.462 nan 8.280 nan 0.000 0.508 309 F N 0.535 120.476 119.950 -0.014 0.000 2.293 309 F HA -0.082 4.445 4.527 0.000 0.000 0.297 309 F C 2.119 177.984 175.800 0.109 0.000 1.089 309 F CA 0.699 58.714 58.000 0.024 0.000 1.377 309 F CB -0.721 38.416 39.000 0.228 0.000 1.051 309 F HN 0.103 nan 8.300 nan 0.000 0.511 310 F N 1.408 121.369 119.950 0.018 0.000 2.325 310 F HA -0.046 4.481 4.527 0.000 0.000 0.299 310 F C 2.121 177.847 175.800 -0.124 0.000 1.090 310 F CA 1.350 59.306 58.000 -0.074 0.000 1.392 310 F CB -0.506 38.560 39.000 0.110 0.000 1.053 310 F HN -0.169 nan 8.300 nan 0.000 0.521 311 K N -0.645 119.683 120.400 -0.119 0.000 2.113 311 K HA -0.177 4.143 4.320 0.000 0.000 0.208 311 K C 1.431 177.846 176.600 -0.308 0.000 1.047 311 K CA 2.018 58.214 56.287 -0.153 0.000 0.928 311 K CB -0.482 31.989 32.500 -0.048 0.000 0.716 311 K HN 0.450 nan 8.250 nan 0.000 0.446 312 T N -3.910 110.423 114.554 -0.369 0.000 3.058 312 T HA 0.373 4.723 4.350 0.000 0.000 0.278 312 T C 1.627 176.088 174.700 -0.399 0.000 0.974 312 T CA 0.154 62.057 62.100 -0.328 0.000 0.893 312 T CB 0.659 69.378 68.868 -0.248 0.000 1.138 312 T HN 0.082 nan 8.240 nan 0.000 0.529 313 A N 2.165 124.623 122.820 -0.603 0.000 1.892 313 A HA 0.337 4.657 4.320 0.000 0.000 0.218 313 A C 2.471 179.840 177.584 -0.359 0.000 1.188 313 A CA 1.837 53.500 52.037 -0.623 0.000 0.631 313 A CB -1.576 16.918 19.000 -0.844 0.000 0.822 313 A HN 1.586 nan 8.150 nan 0.000 0.447 314 G N -1.378 107.189 108.800 -0.388 0.000 2.175 314 G HA2 -0.276 3.684 3.960 0.000 0.000 0.265 314 G HA3 -0.276 3.684 3.960 0.000 0.000 0.265 314 G C 0.286 175.073 174.900 -0.188 0.000 0.979 314 G CA 1.026 45.971 45.100 -0.257 0.000 0.663 314 G HN 1.653 nan 8.290 nan 0.000 0.533 315 I N -4.200 116.256 120.570 -0.190 0.000 3.264 315 I HA 0.730 4.900 4.170 0.000 0.000 0.315 315 I C 0.085 176.115 176.117 -0.145 0.000 1.154 315 I CA -1.586 59.638 61.300 -0.126 0.000 0.962 315 I CB 1.465 39.447 38.000 -0.030 0.000 1.265 315 I HN 0.054 nan 8.210 nan 0.000 0.463 316 Q N 2.141 121.856 119.800 -0.141 0.000 2.300 316 Q HA 0.261 4.601 4.340 0.000 0.000 0.280 316 Q C -1.331 174.663 176.000 -0.010 0.000 1.033 316 Q CA 0.027 55.745 55.803 -0.142 0.000 0.903 316 Q CB 0.663 29.362 28.738 -0.065 0.000 1.195 316 Q HN 0.511 nan 8.270 nan 0.000 0.386 317 I N 5.505 126.103 120.570 0.047 0.000 2.410 317 I HA 0.264 4.434 4.170 0.000 0.000 0.286 317 I C -0.595 175.535 176.117 0.022 0.000 1.009 317 I CA -0.677 60.685 61.300 0.103 0.000 1.111 317 I CB 1.339 39.530 38.000 0.319 0.000 1.262 317 I HN 0.413 nan 8.210 nan 0.000 0.443 318 V N 5.431 125.363 119.914 0.031 0.000 2.394 318 V HA 0.614 4.734 4.120 0.000 0.000 0.282 318 V C 0.639 176.802 176.094 0.115 0.000 1.031 318 V CA -0.753 61.543 62.300 -0.008 0.000 0.881 318 V CB 1.552 33.346 31.823 -0.048 0.000 0.982 318 V HN 0.836 nan 8.190 nan 0.000 0.451 319 A N 2.952 125.776 122.820 0.007 0.000 2.276 319 A HA 0.570 4.890 4.320 0.000 0.000 0.300 319 A C 0.294 177.876 177.584 -0.003 0.000 1.235 319 A CA -0.204 51.809 52.037 -0.040 0.000 0.867 319 A CB 0.661 19.532 19.000 -0.214 0.000 1.137 319 A HN 0.903 nan 8.150 nan 0.000 0.527 320 D N 1.812 122.225 120.400 0.021 0.000 3.061 320 D HA 0.038 4.678 4.640 0.000 0.000 0.243 320 D C 1.632 177.917 176.300 -0.025 0.000 1.572 320 D CA 0.507 54.509 54.000 0.003 0.000 1.269 320 D CB 0.087 40.892 40.800 0.008 0.000 1.023 320 D HN 0.411 nan 8.370 nan 0.000 0.280 321 R N -0.079 120.406 120.500 -0.024 0.000 2.189 321 R HA 0.074 4.414 4.340 0.000 0.000 0.218 321 R C 2.161 178.410 176.300 -0.083 0.000 1.074 321 R CA 0.384 56.455 56.100 -0.048 0.000 0.991 321 R CB -0.253 30.009 30.300 -0.064 0.000 0.883 321 R HN 0.202 nan 8.270 nan 0.000 0.457 322 L N 0.489 121.601 121.223 -0.186 0.000 2.042 322 L HA -0.194 4.146 4.340 0.000 0.000 0.210 322 L C 1.891 178.604 176.870 -0.262 0.000 1.076 322 L CA 2.224 56.799 54.840 -0.440 0.000 0.749 322 L CB -0.343 41.119 42.059 -0.995 0.000 0.893 322 L HN 0.261 nan 8.230 nan 0.000 0.432 323 T N -4.408 110.060 114.554 -0.142 0.000 3.000 323 T HA 0.119 4.469 4.350 0.000 0.000 0.248 323 T C 0.973 175.668 174.700 -0.009 0.000 1.034 323 T CA 0.426 62.503 62.100 -0.038 0.000 1.060 323 T CB -0.551 68.324 68.868 0.013 0.000 0.983 323 T HN 0.544 nan 8.240 nan 0.000 0.482 324 V N 0.934 120.843 119.914 -0.009 0.000 5.043 324 V HA -0.268 3.852 4.120 0.000 0.000 0.267 324 V C 0.454 176.548 176.094 0.000 0.000 0.597 324 V CA 0.821 63.124 62.300 0.005 0.000 0.703 324 V CB -3.561 28.280 31.823 0.031 0.000 0.558 324 V HN 0.770 nan 8.190 nan 0.000 1.038 325 T N -1.503 113.049 114.554 -0.004 0.000 3.935 325 T HA -0.274 4.076 4.350 0.000 0.000 0.346 325 T C 0.246 174.931 174.700 -0.025 0.000 0.758 325 T CA 1.579 63.672 62.100 -0.013 0.000 1.874 325 T CB -1.576 67.289 68.868 -0.005 0.000 1.875 325 T HN 1.391 nan 8.240 nan 0.000 0.802 326 N N 0.748 119.431 118.700 -0.028 0.000 2.476 326 N HA 0.322 5.062 4.740 0.000 0.000 0.257 326 N C -1.811 173.663 175.510 -0.059 0.000 0.970 326 N CA -2.420 50.609 53.050 -0.035 0.000 0.938 326 N CB 2.052 40.526 38.487 -0.021 0.000 1.144 326 N HN -0.107 nan 8.380 nan 0.000 0.500 327 P HA -0.188 nan 4.420 nan 0.000 0.218 327 P C 0.793 178.030 177.300 -0.104 0.000 1.152 327 P CA 1.740 64.780 63.100 -0.100 0.000 0.857 327 P CB 0.439 32.088 31.700 -0.086 0.000 0.787 328 K N -0.724 119.626 120.400 -0.083 0.000 2.032 328 K HA -0.130 4.190 4.320 0.000 0.000 0.209 328 K C 2.174 178.721 176.600 -0.090 0.000 1.048 328 K CA 1.269 57.504 56.287 -0.087 0.000 0.927 328 K CB -0.240 32.216 32.500 -0.073 0.000 0.712 328 K HN 0.123 nan 8.250 nan 0.000 0.441 329 R N 0.480 120.946 120.500 -0.057 0.000 2.119 329 R HA 0.044 4.384 4.340 0.000 0.000 0.222 329 R C 2.305 178.609 176.300 0.007 0.000 1.088 329 R CA 0.813 56.916 56.100 0.005 0.000 0.984 329 R CB -0.353 29.974 30.300 0.045 0.000 0.884 329 R HN 0.252 nan 8.270 nan 0.000 0.447 330 I N 1.231 121.756 120.570 -0.075 0.000 2.226 330 I HA -0.239 3.931 4.170 0.000 0.000 0.245 330 I C 2.669 178.630 176.117 -0.259 0.000 1.100 330 I CA 1.272 62.464 61.300 -0.181 0.000 1.374 330 I CB -0.491 37.350 38.000 -0.266 0.000 1.057 330 I HN 0.083 nan 8.210 nan 0.000 0.413 331 A N 0.638 123.329 122.820 -0.216 0.000 1.883 331 A HA -0.241 4.079 4.320 0.000 0.000 0.217 331 A C 2.404 179.862 177.584 -0.211 0.000 1.186 331 A CA 2.666 54.573 52.037 -0.217 0.000 0.624 331 A CB -1.236 17.661 19.000 -0.172 0.000 0.822 331 A HN 0.397 nan 8.150 nan 0.000 0.444 332 T N 0.480 114.899 114.554 -0.225 0.000 2.635 332 T HA -0.117 4.233 4.350 0.000 0.000 0.267 332 T C 2.223 176.736 174.700 -0.312 0.000 1.040 332 T CA 2.012 63.891 62.100 -0.367 0.000 1.156 332 T CB -0.624 67.898 68.868 -0.578 0.000 0.863 332 T HN 0.650 nan 8.240 nan 0.000 0.430 333 A N 0.844 123.629 122.820 -0.059 0.000 1.940 333 A HA -0.052 4.268 4.320 0.000 0.000 0.219 333 A C 2.313 180.020 177.584 0.204 0.000 1.176 333 A CA 1.334 53.524 52.037 0.256 0.000 0.631 333 A CB -0.835 18.421 19.000 0.427 0.000 0.814 333 A HN 0.539 nan 8.150 nan 0.000 0.446 334 I N -0.698 119.857 120.570 -0.025 0.000 2.179 334 I HA -0.246 3.924 4.170 0.000 0.000 0.242 334 I C 2.646 178.761 176.117 -0.003 0.000 1.088 334 I CA 1.750 63.012 61.300 -0.063 0.000 1.357 334 I CB -0.292 37.499 38.000 -0.347 0.000 1.051 334 I HN 0.481 nan 8.210 nan 0.000 0.409 335 E N 1.701 121.856 120.200 -0.074 0.000 2.077 335 E HA -0.243 4.107 4.350 0.000 0.000 0.193 335 E C 1.802 178.384 176.600 -0.029 0.000 0.989 335 E CA 1.332 57.692 56.400 -0.068 0.000 0.800 335 E CB 0.063 29.689 29.700 -0.124 0.000 0.746 335 E HN 0.457 nan 8.360 nan 0.000 0.452 336 K N 0.469 120.847 120.400 -0.037 0.000 2.487 336 K HA 0.020 4.340 4.320 0.000 0.000 0.192 336 K C 0.141 176.813 176.600 0.121 0.000 1.027 336 K CA 0.096 56.398 56.287 0.025 0.000 1.054 336 K CB 0.107 32.602 32.500 -0.009 0.000 0.824 336 K HN 0.054 nan 8.250 nan 0.000 0.510 337 K N -0.423 120.045 120.400 0.114 0.000 3.156 337 K HA -0.253 4.067 4.320 0.000 0.000 0.266 337 K C 0.680 177.282 176.600 0.003 0.000 0.966 337 K CA 0.209 56.550 56.287 0.090 0.000 0.719 337 K CB -1.343 31.267 32.500 0.184 0.000 1.333 337 K HN 0.369 nan 8.250 nan 0.000 0.468 338 A N -0.106 122.759 122.820 0.075 0.000 1.970 338 A HA 0.354 4.674 4.320 0.000 0.000 0.216 338 A C 0.910 178.482 177.584 -0.019 0.000 1.170 338 A CA 1.457 53.603 52.037 0.182 0.000 0.645 338 A CB 0.198 19.361 19.000 0.272 0.000 0.816 338 A HN 0.639 nan 8.150 nan 0.000 0.447 339 A N -0.861 121.645 122.820 -0.522 0.000 2.568 339 A HA 0.576 4.896 4.320 0.000 0.000 0.291 339 A C -1.046 175.638 177.584 -1.500 0.000 1.159 339 A CA 0.229 51.780 52.037 -0.809 0.000 0.679 339 A CB 0.567 19.221 19.000 -0.577 0.000 1.285 339 A HN 0.266 nan 8.150 nan 0.000 0.428 340 D N -1.386 118.315 120.400 -1.165 0.000 2.594 340 D HA 0.529 5.169 4.640 0.000 0.000 0.256 340 D C -0.247 175.567 176.300 -0.809 0.000 1.393 340 D CA 0.726 54.009 54.000 -1.196 0.000 0.797 340 D CB 0.483 41.205 40.800 -0.131 0.000 1.110 340 D HN 1.181 nan 8.370 nan 0.000 0.495 341 A N 0.224 122.532 122.820 -0.855 0.000 2.517 341 A HA 0.579 4.899 4.320 0.000 0.000 0.297 341 A C -1.821 175.686 177.584 -0.127 0.000 1.050 341 A CA -0.911 50.985 52.037 -0.234 0.000 0.694 341 A CB 1.399 20.367 19.000 -0.054 0.000 1.277 341 A HN 0.180 nan 8.150 nan 0.000 0.400 342 L N 1.934 123.269 121.223 0.188 0.000 2.292 342 L HA 0.715 5.055 4.340 0.000 0.000 0.284 342 L C -0.765 176.133 176.870 0.047 0.000 1.065 342 L CA -0.528 54.425 54.840 0.187 0.000 0.806 342 L CB 1.177 43.343 42.059 0.179 0.000 1.175 342 L HN 0.673 nan 8.230 nan 0.000 0.431 343 L N 5.913 127.153 121.223 0.028 0.000 2.278 343 L HA 0.390 4.730 4.340 0.000 0.000 0.287 343 L C -0.695 176.186 176.870 0.017 0.000 1.072 343 L CA 0.214 55.059 54.840 0.009 0.000 0.819 343 L CB 0.772 42.833 42.059 0.004 0.000 1.176 343 L HN 0.691 nan 8.230 nan 0.000 0.435 344 L N 6.153 127.386 121.223 0.017 0.000 2.259 344 L HA 0.413 4.753 4.340 0.000 0.000 0.288 344 L C -0.651 176.244 176.870 0.042 0.000 1.051 344 L CA -0.355 54.497 54.840 0.019 0.000 0.824 344 L CB 0.092 42.155 42.059 0.007 0.000 1.206 344 L HN 0.630 nan 8.230 nan 0.000 0.429 345 K N 4.245 124.666 120.400 0.035 0.000 2.521 345 K HA 0.169 4.489 4.320 0.000 0.000 0.248 345 K C 1.018 177.637 176.600 0.031 0.000 0.978 345 K CA -0.430 55.883 56.287 0.043 0.000 0.947 345 K CB 1.822 34.340 32.500 0.030 0.000 1.165 345 K HN 0.579 nan 8.250 nan 0.000 0.445 346 V N 0.354 120.296 119.914 0.046 0.000 2.370 346 V HA -0.340 3.780 4.120 0.000 0.000 0.252 346 V C 1.713 177.803 176.094 -0.006 0.000 1.068 346 V CA 2.124 64.438 62.300 0.024 0.000 1.061 346 V CB -0.573 31.265 31.823 0.026 0.000 0.656 346 V HN 0.881 nan 8.190 nan 0.000 0.455 347 N N 0.294 118.989 118.700 -0.009 0.000 2.515 347 N HA -0.146 4.594 4.740 0.000 0.000 0.185 347 N C 1.721 177.220 175.510 -0.019 0.000 1.109 347 N CA 1.266 54.301 53.050 -0.025 0.000 0.903 347 N CB -0.325 38.143 38.487 -0.032 0.000 0.969 347 N HN 0.709 nan 8.380 nan 0.000 0.450 348 Q N -0.368 119.426 119.800 -0.010 0.000 2.291 348 Q HA 0.008 4.348 4.340 0.000 0.000 0.205 348 Q C 1.202 177.198 176.000 -0.007 0.000 0.970 348 Q CA 0.937 56.736 55.803 -0.008 0.000 0.876 348 Q CB 0.173 28.910 28.738 -0.002 0.000 0.935 348 Q HN 0.392 nan 8.270 nan 0.000 0.455 349 I N -2.542 118.022 120.570 -0.011 0.000 4.197 349 I HA 0.211 4.381 4.170 0.000 0.000 0.307 349 I C 1.015 177.121 176.117 -0.017 0.000 1.236 349 I CA 1.247 62.540 61.300 -0.012 0.000 1.321 349 I CB 1.148 39.140 38.000 -0.013 0.000 1.309 349 I HN 0.152 nan 8.210 nan 0.000 0.450 350 G N 0.694 109.481 108.800 -0.022 0.000 2.179 350 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 350 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 350 G C 0.435 175.315 174.900 -0.033 0.000 0.990 350 G CA 0.325 45.406 45.100 -0.032 0.000 0.646 350 G HN 0.764 nan 8.290 nan 0.000 0.517 351 T N -2.648 111.892 114.554 -0.024 0.000 2.903 351 T HA 0.644 4.994 4.350 0.000 0.000 0.299 351 T C 0.960 175.653 174.700 -0.012 0.000 1.093 351 T CA 0.001 62.089 62.100 -0.019 0.000 1.002 351 T CB 1.988 70.859 68.868 0.004 0.000 1.127 351 T HN 0.899 nan 8.240 nan 0.000 0.488 352 L N 2.119 123.335 121.223 -0.012 0.000 2.042 352 L HA 0.028 4.368 4.340 0.000 0.000 0.210 352 L C 2.539 179.434 176.870 0.041 0.000 1.076 352 L CA 2.085 56.943 54.840 0.029 0.000 0.749 352 L CB -1.316 40.774 42.059 0.051 0.000 0.893 352 L HN 0.863 nan 8.230 nan 0.000 0.432 353 S N -0.425 115.294 115.700 0.032 0.000 2.356 353 S HA -0.199 4.271 4.470 0.000 0.000 0.223 353 S C 1.751 176.357 174.600 0.010 0.000 1.032 353 S CA 1.551 59.766 58.200 0.025 0.000 1.005 353 S CB -0.319 62.897 63.200 0.027 0.000 0.867 353 S HN 0.567 nan 8.310 nan 0.000 0.449 354 E N 0.934 121.136 120.200 0.003 0.000 2.153 354 E HA -0.068 4.282 4.350 0.000 0.000 0.194 354 E C 2.162 178.753 176.600 -0.015 0.000 0.988 354 E CA 1.141 57.535 56.400 -0.011 0.000 0.811 354 E CB -0.098 29.594 29.700 -0.014 0.000 0.746 354 E HN 0.330 nan 8.360 nan 0.000 0.466 355 S N 0.659 116.359 115.700 0.000 0.000 2.387 355 S HA -0.049 4.421 4.470 0.000 0.000 0.226 355 S C 2.001 176.599 174.600 -0.003 0.000 1.026 355 S CA 0.571 58.774 58.200 0.004 0.000 0.972 355 S CB -0.044 63.177 63.200 0.035 0.000 0.814 355 S HN 0.200 nan 8.310 nan 0.000 0.477 356 I N 1.400 121.978 120.570 0.014 0.000 2.315 356 I HA -0.173 3.997 4.170 0.000 0.000 0.248 356 I C 2.468 178.574 176.117 -0.017 0.000 1.117 356 I CA 1.085 62.393 61.300 0.013 0.000 1.404 356 I CB -0.194 37.823 38.000 0.028 0.000 1.071 356 I HN 0.180 nan 8.210 nan 0.000 0.419 357 K N 1.831 122.216 120.400 -0.026 0.000 2.057 357 K HA -0.105 4.215 4.320 0.000 0.000 0.207 357 K C 2.037 178.587 176.600 -0.084 0.000 1.049 357 K CA 1.694 57.953 56.287 -0.045 0.000 0.931 357 K CB -0.431 32.044 32.500 -0.041 0.000 0.714 357 K HN 0.237 nan 8.250 nan 0.000 0.440 358 A N 0.752 123.520 122.820 -0.087 0.000 1.892 358 A HA -0.152 4.168 4.320 0.000 0.000 0.218 358 A C 2.438 179.907 177.584 -0.191 0.000 1.188 358 A CA 2.490 54.453 52.037 -0.123 0.000 0.631 358 A CB -1.296 17.651 19.000 -0.087 0.000 0.822 358 A HN 0.465 nan 8.150 nan 0.000 0.447 359 A N -1.006 121.690 122.820 -0.205 0.000 1.873 359 A HA -0.193 4.127 4.320 0.000 0.000 0.215 359 A C 2.127 179.454 177.584 -0.428 0.000 1.186 359 A CA 1.684 53.476 52.037 -0.409 0.000 0.616 359 A CB -0.616 18.197 19.000 -0.311 0.000 0.823 359 A HN 0.659 nan 8.150 nan 0.000 0.442 360 Q N -0.319 119.401 119.800 -0.133 0.000 2.084 360 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 360 Q C 1.499 177.466 176.000 -0.054 0.000 0.978 360 Q CA 1.518 57.327 55.803 0.011 0.000 0.844 360 Q CB -0.241 28.514 28.738 0.029 0.000 0.898 360 Q HN 0.596 nan 8.270 nan 0.000 0.426 361 D N -0.068 120.247 120.400 -0.142 0.000 2.117 361 D HA -0.104 4.536 4.640 0.000 0.000 0.197 361 D C 1.990 178.119 176.300 -0.284 0.000 0.987 361 D CA 1.201 55.085 54.000 -0.194 0.000 0.829 361 D CB -0.181 40.485 40.800 -0.223 0.000 0.961 361 D HN 0.066 nan 8.370 nan 0.000 0.460 362 S N 0.334 115.824 115.700 -0.349 0.000 2.345 362 S HA -0.109 4.361 4.470 0.000 0.000 0.220 362 S C 1.809 176.354 174.600 -0.090 0.000 1.031 362 S CA 0.587 58.562 58.200 -0.375 0.000 0.996 362 S CB -0.376 62.665 63.200 -0.265 0.000 0.882 362 S HN 0.136 nan 8.310 nan 0.000 0.445 363 F N 2.144 122.082 119.950 -0.021 0.000 2.095 363 F HA -0.077 4.450 4.527 0.000 0.000 0.298 363 F C 2.681 178.475 175.800 -0.010 0.000 1.104 363 F CA 0.303 58.310 58.000 0.012 0.000 1.232 363 F CB -1.417 37.584 39.000 0.001 0.000 0.987 363 F HN 0.190 nan 8.300 nan 0.000 0.475 364 A N -0.153 122.748 122.820 0.135 0.000 1.940 364 A HA -0.034 4.286 4.320 0.000 0.000 0.219 364 A C 2.277 179.869 177.584 0.012 0.000 1.176 364 A CA 1.710 53.773 52.037 0.043 0.000 0.631 364 A CB -1.207 17.788 19.000 -0.009 0.000 0.814 364 A HN 0.279 nan 8.150 nan 0.000 0.446 365 A N -1.778 121.018 122.820 -0.040 0.000 2.238 365 A HA 0.410 4.730 4.320 0.000 0.000 0.208 365 A C 1.747 179.420 177.584 0.149 0.000 1.177 365 A CA 1.152 53.164 52.037 -0.040 0.000 0.804 365 A CB -1.059 17.766 19.000 -0.292 0.000 0.823 365 A HN 1.920 nan 8.150 nan 0.000 0.482 366 G N -2.625 106.299 108.800 0.206 0.000 2.143 366 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 366 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 366 G C -0.124 175.065 174.900 0.482 0.000 0.991 366 G CA 0.269 45.555 45.100 0.309 0.000 0.689 366 G HN 0.372 nan 8.290 nan 0.000 0.522 367 W N 0.205 121.576 121.300 0.120 0.000 2.253 367 W HA 0.657 5.317 4.660 0.000 0.000 0.348 367 W C 1.022 177.520 176.519 -0.034 0.000 1.229 367 W CA 0.164 57.530 57.345 0.035 0.000 1.335 367 W CB 0.623 30.072 29.460 -0.018 0.000 1.165 367 W HN 0.409 nan 8.180 nan 0.000 0.631 368 G N -0.197 108.593 108.800 -0.016 0.000 2.531 368 G HA2 0.599 4.559 3.960 0.000 0.000 0.313 368 G HA3 0.599 4.559 3.960 0.000 0.000 0.313 368 G C -1.746 173.202 174.900 0.079 0.000 1.238 368 G CA -0.663 44.408 45.100 -0.049 0.000 0.994 368 G HN 0.264 nan 8.290 nan 0.000 0.493 369 V N 0.631 120.601 119.914 0.094 0.000 2.612 369 V HA 0.377 4.497 4.120 0.000 0.000 0.301 369 V C -0.409 175.715 176.094 0.050 0.000 1.059 369 V CA -0.441 61.856 62.300 -0.004 0.000 0.886 369 V CB 1.706 33.393 31.823 -0.226 0.000 1.007 369 V HN 0.795 nan 8.190 nan 0.000 0.426 370 M N 5.684 125.288 119.600 0.007 0.000 2.061 370 M HA 0.541 5.021 4.480 0.000 0.000 0.346 370 M C -0.871 175.433 176.300 0.006 0.000 1.112 370 M CA -0.417 54.875 55.300 -0.014 0.000 1.021 370 M CB 1.219 33.747 32.600 -0.119 0.000 1.530 370 M HN 0.490 nan 8.290 nan 0.000 0.437 371 V N 3.616 123.552 119.914 0.037 0.000 2.811 371 V HA 0.271 4.391 4.120 0.000 0.000 0.302 371 V C 0.200 176.324 176.094 0.049 0.000 1.063 371 V CA 0.033 62.362 62.300 0.049 0.000 1.088 371 V CB 1.417 33.277 31.823 0.062 0.000 0.982 371 V HN 0.898 nan 8.190 nan 0.000 0.485 372 S N 1.857 117.604 115.700 0.079 0.000 2.541 372 S HA 0.523 4.993 4.470 0.000 0.000 0.280 372 S C -0.524 174.204 174.600 0.212 0.000 1.112 372 S CA -0.904 57.374 58.200 0.129 0.000 0.925 372 S CB 0.847 64.126 63.200 0.133 0.000 1.067 372 S HN 1.011 nan 8.310 nan 0.000 0.479 373 H N 2.414 121.513 119.070 0.047 0.000 2.654 373 H HA 0.587 5.143 4.556 0.000 0.000 0.376 373 H C -0.077 175.271 175.328 0.033 0.000 1.503 373 H CA -0.314 55.762 56.048 0.046 0.000 1.464 373 H CB 0.084 29.874 29.762 0.047 0.000 1.565 373 H HN 0.397 nan 8.280 nan 0.000 0.614 374 R N -0.408 120.068 120.500 -0.040 0.000 2.674 374 R HA 0.179 4.519 4.340 0.000 0.000 0.266 374 R C 1.521 177.607 176.300 -0.357 0.000 1.016 374 R CA -0.140 55.848 56.100 -0.187 0.000 1.062 374 R CB 0.792 31.047 30.300 -0.075 0.000 1.142 374 R HN 0.892 nan 8.270 nan 0.000 0.517 375 S N -0.522 115.011 115.700 -0.278 0.000 2.399 375 S HA -0.052 4.419 4.470 0.000 0.000 0.231 375 S C 1.087 175.627 174.600 -0.099 0.000 1.022 375 S CA 0.740 58.817 58.200 -0.205 0.000 0.983 375 S CB -0.117 63.025 63.200 -0.096 0.000 0.803 375 S HN 0.679 nan 8.310 nan 0.000 0.480 376 G N 1.901 110.659 108.800 -0.071 0.000 2.571 376 G HA2 0.510 4.470 3.960 0.000 0.000 0.327 376 G HA3 0.510 4.470 3.960 0.000 0.000 0.327 376 G C -0.337 174.548 174.900 -0.025 0.000 1.008 376 G CA -0.452 44.628 45.100 -0.034 0.000 1.136 376 G HN 0.142 nan 8.290 nan 0.000 0.444 377 E N 0.433 120.633 120.200 0.000 0.000 2.405 377 E HA 0.672 5.022 4.350 0.000 0.000 0.249 377 E C 0.494 177.117 176.600 0.038 0.000 1.028 377 E CA -0.319 56.099 56.400 0.030 0.000 0.897 377 E CB 1.986 31.730 29.700 0.072 0.000 1.262 377 E HN 0.555 nan 8.360 nan 0.000 0.442 378 T N -2.854 111.730 114.554 0.051 0.000 2.804 378 T HA 0.191 4.541 4.350 0.000 0.000 0.290 378 T C 0.706 175.443 174.700 0.061 0.000 1.099 378 T CA -0.693 61.437 62.100 0.050 0.000 1.011 378 T CB 0.981 69.871 68.868 0.037 0.000 1.291 378 T HN 0.393 nan 8.240 nan 0.000 0.523 379 E N 0.453 120.688 120.200 0.058 0.000 2.515 379 E HA -0.098 4.252 4.350 0.000 0.000 0.201 379 E C 0.119 176.760 176.600 0.069 0.000 1.071 379 E CA 0.211 56.647 56.400 0.060 0.000 0.880 379 E CB -0.380 29.352 29.700 0.054 0.000 0.828 379 E HN 0.741 nan 8.360 nan 0.000 0.540 380 D N 1.868 122.313 120.400 0.076 0.000 2.389 380 D HA -0.014 4.626 4.640 0.000 0.000 0.247 380 D C 0.319 176.689 176.300 0.118 0.000 1.128 380 D CA 0.522 54.581 54.000 0.098 0.000 0.884 380 D CB 1.159 42.015 40.800 0.094 0.000 1.194 380 D HN 0.095 nan 8.370 nan 0.000 0.441 381 T N 1.176 115.809 114.554 0.132 0.000 3.176 381 T HA 0.027 4.377 4.350 0.000 0.000 0.263 381 T C 1.550 176.330 174.700 0.133 0.000 1.021 381 T CA -0.573 61.594 62.100 0.112 0.000 0.905 381 T CB -0.451 68.461 68.868 0.075 0.000 1.057 381 T HN 0.376 nan 8.240 nan 0.000 0.558 382 F N 3.211 123.193 119.950 0.052 0.000 2.147 382 F HA -0.092 4.435 4.527 0.000 0.000 0.301 382 F C 1.768 177.601 175.800 0.055 0.000 1.084 382 F CA 1.730 59.763 58.000 0.056 0.000 1.268 382 F CB -0.228 38.803 39.000 0.052 0.000 1.009 382 F HN 0.392 nan 8.300 nan 0.000 0.486 383 I N -1.957 118.698 120.570 0.142 0.000 2.928 383 I HA 0.055 4.225 4.170 0.000 0.000 0.266 383 I C 2.220 178.318 176.117 -0.031 0.000 1.234 383 I CA 1.064 62.409 61.300 0.075 0.000 1.483 383 I CB -1.090 36.995 38.000 0.143 0.000 1.097 383 I HN 0.075 nan 8.210 nan 0.000 0.455 384 A N 2.050 124.845 122.820 -0.042 0.000 1.873 384 A HA -0.217 4.103 4.320 0.000 0.000 0.215 384 A C 1.819 179.328 177.584 -0.124 0.000 1.186 384 A CA 2.275 54.265 52.037 -0.078 0.000 0.616 384 A CB -0.965 17.994 19.000 -0.068 0.000 0.823 384 A HN 0.494 nan 8.150 nan 0.000 0.442 385 D N -0.715 119.592 120.400 -0.155 0.000 2.144 385 D HA -0.125 4.516 4.640 0.000 0.000 0.199 385 D C 1.784 177.972 176.300 -0.186 0.000 0.984 385 D CA 1.123 55.036 54.000 -0.144 0.000 0.834 385 D CB -0.115 40.578 40.800 -0.178 0.000 0.955 385 D HN 0.306 nan 8.370 nan 0.000 0.465 386 L N 0.362 121.391 121.223 -0.323 0.000 1.994 386 L HA -0.117 4.223 4.340 0.000 0.000 0.208 386 L C 2.212 179.058 176.870 -0.039 0.000 1.071 386 L CA 1.367 56.091 54.840 -0.194 0.000 0.745 386 L CB -0.805 41.172 42.059 -0.138 0.000 0.892 386 L HN 0.023 nan 8.230 nan 0.000 0.431 387 V N -1.222 118.677 119.914 -0.026 0.000 2.469 387 V HA -0.250 3.870 4.120 0.000 0.000 0.251 387 V C 2.372 178.480 176.094 0.022 0.000 1.064 387 V CA 1.878 64.191 62.300 0.021 0.000 1.066 387 V CB -0.010 31.826 31.823 0.022 0.000 0.667 387 V HN 0.349 nan 8.190 nan 0.000 0.461 388 V N 0.356 120.253 119.914 -0.028 0.000 2.346 388 V HA -0.035 4.085 4.120 0.000 0.000 0.244 388 V C 2.710 178.869 176.094 0.108 0.000 1.037 388 V CA 1.828 64.114 62.300 -0.023 0.000 1.029 388 V CB -1.349 30.346 31.823 -0.214 0.000 0.663 388 V HN 0.603 nan 8.190 nan 0.000 0.454 389 G N -0.029 108.840 108.800 0.115 0.000 2.505 389 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 389 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 389 G C 1.503 176.483 174.900 0.133 0.000 1.145 389 G CA 1.044 46.243 45.100 0.164 0.000 0.761 389 G HN 0.486 nan 8.290 nan 0.000 0.571 390 L N -1.120 120.176 121.223 0.121 0.000 2.558 390 L HA 0.265 4.605 4.340 0.000 0.000 0.225 390 L C 1.647 178.615 176.870 0.163 0.000 1.128 390 L CA 0.108 55.053 54.840 0.175 0.000 0.868 390 L CB 0.121 42.311 42.059 0.218 0.000 1.006 390 L HN 0.258 nan 8.230 nan 0.000 0.454 391 R N 0.366 120.931 120.500 0.107 0.000 3.531 391 R HA -0.212 4.128 4.340 0.000 0.000 0.280 391 R C 1.369 177.688 176.300 0.032 0.000 1.130 391 R CA 0.698 56.823 56.100 0.042 0.000 0.757 391 R CB -1.563 28.712 30.300 -0.041 0.000 1.218 391 R HN 0.488 nan 8.270 nan 0.000 0.454 392 T N -4.098 110.543 114.554 0.145 0.000 3.014 392 T HA 0.137 4.487 4.350 0.000 0.000 0.263 392 T C 1.517 176.305 174.700 0.147 0.000 1.078 392 T CA 1.343 63.587 62.100 0.240 0.000 1.135 392 T CB 0.362 69.418 68.868 0.315 0.000 0.895 392 T HN 0.920 nan 8.240 nan 0.000 0.480 393 G N 1.397 110.262 108.800 0.109 0.000 2.162 393 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 393 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 393 G C -0.170 174.840 174.900 0.184 0.000 0.976 393 G CA 0.318 45.481 45.100 0.105 0.000 0.655 393 G HN 1.064 nan 8.290 nan 0.000 0.533 394 Q N -1.232 118.687 119.800 0.197 0.000 2.403 394 Q HA 0.766 5.106 4.340 0.000 0.000 0.267 394 Q C -1.037 175.062 176.000 0.165 0.000 0.991 394 Q CA -1.061 54.894 55.803 0.253 0.000 0.906 394 Q CB 2.188 31.114 28.738 0.313 0.000 1.422 394 Q HN 0.684 nan 8.270 nan 0.000 0.400 395 I N 1.106 121.798 120.570 0.203 0.000 2.769 395 I HA 0.569 4.739 4.170 0.000 0.000 0.298 395 I C -1.853 174.334 176.117 0.117 0.000 1.128 395 I CA -0.837 60.534 61.300 0.118 0.000 1.031 395 I CB 2.334 40.393 38.000 0.099 0.000 1.235 395 I HN 0.743 nan 8.210 nan 0.000 0.423 396 K N 4.447 124.850 120.400 0.004 0.000 2.483 396 K HA 0.405 4.725 4.320 0.000 0.000 0.256 396 K C -0.735 175.640 176.600 -0.376 0.000 0.961 396 K CA -0.305 55.932 56.287 -0.083 0.000 0.873 396 K CB 1.534 34.006 32.500 -0.047 0.000 1.107 396 K HN 0.643 nan 8.250 nan 0.000 0.432 397 T N 2.209 116.480 114.554 -0.472 0.000 3.475 397 T HA 0.370 4.720 4.350 0.000 0.000 0.310 397 T C -0.115 174.321 174.700 -0.439 0.000 0.963 397 T CA 0.409 62.133 62.100 -0.626 0.000 0.985 397 T CB -0.076 68.703 68.868 -0.149 0.000 1.198 397 T HN 0.998 nan 8.240 nan 0.000 0.508 398 G N 1.103 109.657 108.800 -0.410 0.000 0.000 398 G HA2 0.364 4.325 3.960 0.000 0.000 0.000 398 G HA3 0.364 4.325 3.960 0.000 0.000 0.000 398 G C -0.111 174.762 174.900 -0.044 0.000 0.000 398 G CA -0.400 44.694 45.100 -0.010 0.000 0.000 398 G HN 0.806 nan 8.290 nan 0.000 0.000 399 A N 0.473 123.264 122.820 -0.047 0.000 2.386 399 A HA 0.674 4.994 4.320 0.000 0.000 0.246 399 A C -1.001 176.402 177.584 -0.303 0.000 1.089 399 A CA -0.089 51.820 52.037 -0.213 0.000 0.790 399 A CB 0.081 18.907 19.000 -0.290 0.000 1.042 399 A HN 0.837 nan 8.150 nan 0.000 0.497 400 P HA 0.318 nan 4.420 nan 0.000 0.238 400 P C -0.553 176.471 177.300 -0.460 0.000 1.714 400 P CA 0.870 63.730 63.100 -0.400 0.000 0.908 400 P CB -0.480 30.988 31.700 -0.388 0.000 1.893 401 A N 0.801 123.410 122.820 -0.352 0.000 2.604 401 A HA 0.725 5.045 4.320 0.000 0.000 0.295 401 A C -0.770 176.780 177.584 -0.057 0.000 1.067 401 A CA -0.760 51.178 52.037 -0.165 0.000 0.683 401 A CB 1.281 20.204 19.000 -0.127 0.000 1.281 401 A HN 0.157 nan 8.150 nan 0.000 0.407 402 R N 0.497 120.999 120.500 0.004 0.000 1.181 402 R HA -0.104 4.236 4.340 0.000 0.000 0.422 402 R C 0.337 176.652 176.300 0.025 0.000 1.335 402 R CA 0.555 56.670 56.100 0.025 0.000 1.047 402 R CB -1.384 28.937 30.300 0.035 0.000 3.189 402 R HN 0.818 nan 8.270 nan 0.000 0.504 403 S N 1.630 117.349 115.700 0.033 0.000 2.522 403 S HA -0.111 4.359 4.470 0.000 0.000 0.227 403 S C 1.653 176.280 174.600 0.045 0.000 0.986 403 S CA 1.009 59.230 58.200 0.035 0.000 0.929 403 S CB -0.001 63.221 63.200 0.036 0.000 0.769 403 S HN 0.706 nan 8.310 nan 0.000 0.529 404 E N 1.842 122.072 120.200 0.052 0.000 2.338 404 E HA -0.143 4.207 4.350 0.000 0.000 0.197 404 E C 1.416 178.063 176.600 0.078 0.000 1.007 404 E CA 0.701 57.140 56.400 0.065 0.000 0.849 404 E CB -0.081 29.660 29.700 0.067 0.000 0.774 404 E HN 0.375 nan 8.360 nan 0.000 0.506 405 R N 0.207 120.747 120.500 0.065 0.000 2.074 405 R HA 0.151 4.491 4.340 0.000 0.000 0.218 405 R C 2.486 178.805 176.300 0.032 0.000 1.137 405 R CA 0.201 56.334 56.100 0.055 0.000 0.998 405 R CB -0.720 29.599 30.300 0.032 0.000 0.895 405 R HN 0.174 nan 8.270 nan 0.000 0.442 406 L N 1.500 122.734 121.223 0.020 0.000 2.131 406 L HA -0.006 4.334 4.340 0.000 0.000 0.210 406 L C 2.522 179.417 176.870 0.041 0.000 1.092 406 L CA 1.665 56.519 54.840 0.023 0.000 0.759 406 L CB -1.679 40.390 42.059 0.015 0.000 0.903 406 L HN 0.140 nan 8.230 nan 0.000 0.435 407 A N 0.067 122.913 122.820 0.044 0.000 1.927 407 A HA -0.281 4.039 4.320 0.000 0.000 0.220 407 A C 2.388 180.001 177.584 0.049 0.000 1.185 407 A CA 2.101 54.167 52.037 0.048 0.000 0.639 407 A CB -0.371 18.662 19.000 0.054 0.000 0.820 407 A HN 0.272 nan 8.150 nan 0.000 0.451 408 K N -0.406 120.025 120.400 0.053 0.000 2.076 408 K HA 0.160 4.480 4.320 0.000 0.000 0.204 408 K C 1.778 178.406 176.600 0.047 0.000 1.051 408 K CA 0.972 57.285 56.287 0.044 0.000 0.949 408 K CB -0.429 32.099 32.500 0.048 0.000 0.726 408 K HN 0.491 nan 8.250 nan 0.000 0.443 409 L N 0.923 122.196 121.223 0.083 0.000 2.093 409 L HA -0.151 4.189 4.340 0.000 0.000 0.208 409 L C 1.668 178.639 176.870 0.169 0.000 1.085 409 L CA 0.845 55.791 54.840 0.175 0.000 0.755 409 L CB -0.402 41.742 42.059 0.142 0.000 0.904 409 L HN 0.219 nan 8.230 nan 0.000 0.435 410 N N -0.150 118.606 118.700 0.093 0.000 2.142 410 N HA -0.219 4.521 4.740 0.000 0.000 0.186 410 N C 1.875 177.410 175.510 0.040 0.000 1.023 410 N CA 1.040 54.133 53.050 0.071 0.000 0.852 410 N CB -0.215 38.301 38.487 0.050 0.000 0.998 410 N HN 0.261 nan 8.380 nan 0.000 0.424 411 Q N 1.015 120.825 119.800 0.017 0.000 2.124 411 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 411 Q C 1.986 177.933 176.000 -0.088 0.000 0.977 411 Q CA 1.067 56.861 55.803 -0.016 0.000 0.850 411 Q CB -0.350 28.384 28.738 -0.007 0.000 0.901 411 Q HN 0.375 nan 8.270 nan 0.000 0.429 412 L N -0.464 120.671 121.223 -0.147 0.000 2.083 412 L HA -0.182 4.158 4.340 0.000 0.000 0.209 412 L C 2.263 178.941 176.870 -0.320 0.000 1.083 412 L CA 0.897 55.495 54.840 -0.404 0.000 0.752 412 L CB -0.449 41.119 42.059 -0.819 0.000 0.899 412 L HN 0.291 nan 8.230 nan 0.000 0.433 413 L N -0.715 120.494 121.223 -0.024 0.000 2.046 413 L HA -0.207 4.133 4.340 0.000 0.000 0.208 413 L C 2.820 179.684 176.870 -0.009 0.000 1.077 413 L CA 1.306 56.192 54.840 0.076 0.000 0.747 413 L CB -0.476 41.659 42.059 0.126 0.000 0.896 413 L HN 0.216 nan 8.230 nan 0.000 0.432 414 R N -0.055 120.429 120.500 -0.025 0.000 2.092 414 R HA -0.089 4.251 4.340 0.000 0.000 0.231 414 R C 2.256 178.520 176.300 -0.061 0.000 1.119 414 R CA 1.195 57.281 56.100 -0.022 0.000 0.970 414 R CB -0.280 30.020 30.300 -0.000 0.000 0.864 414 R HN 0.347 nan 8.270 nan 0.000 0.440 415 I N 0.530 121.015 120.570 -0.141 0.000 2.286 415 I HA -0.226 3.944 4.170 0.000 0.000 0.245 415 I C 2.600 178.545 176.117 -0.287 0.000 1.104 415 I CA 1.123 62.254 61.300 -0.281 0.000 1.397 415 I CB -0.310 37.407 38.000 -0.471 0.000 1.072 415 I HN 0.254 nan 8.210 nan 0.000 0.417 416 E N 1.340 121.406 120.200 -0.223 0.000 2.070 416 E HA -0.329 4.021 4.350 0.000 0.000 0.197 416 E C 2.130 178.688 176.600 -0.071 0.000 1.004 416 E CA 1.839 58.161 56.400 -0.130 0.000 0.805 416 E CB -0.079 29.595 29.700 -0.043 0.000 0.744 416 E HN 0.471 nan 8.360 nan 0.000 0.451 417 E N 0.316 120.489 120.200 -0.046 0.000 2.077 417 E HA -0.262 4.088 4.350 0.000 0.000 0.193 417 E C 2.069 178.660 176.600 -0.016 0.000 0.989 417 E CA 1.347 57.737 56.400 -0.017 0.000 0.800 417 E CB -0.077 29.621 29.700 -0.004 0.000 0.746 417 E HN 0.330 nan 8.360 nan 0.000 0.452 418 E N 0.071 120.255 120.200 -0.026 0.000 2.110 418 E HA -0.164 4.186 4.350 0.000 0.000 0.193 418 E C 2.104 178.706 176.600 0.003 0.000 0.988 418 E CA 0.916 57.319 56.400 0.005 0.000 0.804 418 E CB 0.057 29.784 29.700 0.044 0.000 0.745 418 E HN 0.329 nan 8.360 nan 0.000 0.458 419 L N -0.535 120.657 121.223 -0.051 0.000 2.307 419 L HA 0.178 4.518 4.340 0.000 0.000 0.211 419 L C 1.726 178.603 176.870 0.012 0.000 1.099 419 L CA 0.204 55.023 54.840 -0.034 0.000 0.816 419 L CB -0.519 41.452 42.059 -0.147 0.000 0.952 419 L HN 0.366 nan 8.230 nan 0.000 0.455 420 G N 1.262 110.063 108.800 0.003 0.000 2.672 420 G HA2 -0.408 3.552 3.960 0.000 0.000 0.324 420 G HA3 -0.408 3.552 3.960 0.000 0.000 0.324 420 G C 0.485 175.406 174.900 0.034 0.000 1.286 420 G CA 0.693 45.804 45.100 0.019 0.000 1.004 420 G HN 0.367 nan 8.290 nan 0.000 0.548 421 D N 1.697 122.121 120.400 0.041 0.000 2.378 421 D HA -0.017 4.623 4.640 0.000 0.000 0.227 421 D C 1.705 178.043 176.300 0.063 0.000 1.012 421 D CA 0.560 54.589 54.000 0.048 0.000 0.905 421 D CB -0.235 40.589 40.800 0.040 0.000 0.895 421 D HN 0.366 nan 8.370 nan 0.000 0.532 422 N N 0.412 119.160 118.700 0.081 0.000 2.449 422 N HA 0.117 4.857 4.740 0.000 0.000 0.191 422 N C 0.091 175.701 175.510 0.168 0.000 1.161 422 N CA 0.106 53.230 53.050 0.123 0.000 0.863 422 N CB 0.839 39.425 38.487 0.165 0.000 0.980 422 N HN 0.075 nan 8.380 nan 0.000 0.458 423 A N 0.223 123.112 122.820 0.115 0.000 2.475 423 A HA 0.617 4.937 4.320 0.000 0.000 0.301 423 A C -0.250 177.395 177.584 0.102 0.000 1.059 423 A CA -0.666 51.442 52.037 0.119 0.000 0.710 423 A CB 1.525 20.557 19.000 0.054 0.000 1.288 423 A HN -0.054 nan 8.150 nan 0.000 0.408 424 V N -0.851 119.131 119.914 0.113 0.000 2.919 424 V HA 0.859 4.979 4.120 0.000 0.000 0.316 424 V C -0.450 175.764 176.094 0.201 0.000 1.077 424 V CA -0.957 61.424 62.300 0.136 0.000 0.977 424 V CB 1.527 33.410 31.823 0.099 0.000 1.039 424 V HN 0.974 nan 8.190 nan 0.000 0.441 425 F N 2.738 122.730 119.950 0.070 0.000 2.410 425 F HA 0.722 5.249 4.527 0.000 0.000 0.348 425 F C 1.244 177.104 175.800 0.100 0.000 1.106 425 F CA -0.110 57.947 58.000 0.096 0.000 1.163 425 F CB 1.521 40.578 39.000 0.096 0.000 1.129 425 F HN 0.856 nan 8.300 nan 0.000 0.516 426 A N 4.995 127.556 122.820 -0.432 0.000 1.902 426 A HA 0.204 4.524 4.320 0.000 0.000 0.217 426 A C 1.973 179.370 177.584 -0.311 0.000 1.181 426 A CA 1.535 53.397 52.037 -0.291 0.000 0.623 426 A CB -1.567 17.327 19.000 -0.178 0.000 0.818 426 A HN 1.656 nan 8.150 nan 0.000 0.443 427 G N -1.758 106.591 108.800 -0.752 0.000 2.611 427 G HA2 -0.301 3.659 3.960 0.000 0.000 0.301 427 G HA3 -0.301 3.659 3.960 0.000 0.000 0.301 427 G C 1.134 176.053 174.900 0.033 0.000 1.233 427 G CA 2.168 47.104 45.100 -0.275 0.000 0.993 427 G HN 1.453 nan 8.290 nan 0.000 0.553 428 E N 0.229 120.498 120.200 0.114 0.000 2.267 428 E HA -0.133 4.217 4.350 0.000 0.000 0.197 428 E C 1.912 178.639 176.600 0.211 0.000 0.998 428 E CA 1.847 58.363 56.400 0.194 0.000 0.830 428 E CB -0.449 29.326 29.700 0.125 0.000 0.751 428 E HN 0.577 nan 8.360 nan 0.000 0.491 429 N N -0.197 118.576 118.700 0.122 0.000 2.295 429 N HA 0.114 4.854 4.740 0.000 0.000 0.221 429 N C 1.224 176.743 175.510 0.014 0.000 1.129 429 N CA 0.434 53.509 53.050 0.042 0.000 0.836 429 N CB -0.169 38.340 38.487 0.036 0.000 1.040 429 N HN 0.663 nan 8.380 nan 0.000 0.494 430 F N 0.567 120.536 119.950 0.030 0.000 2.154 430 F HA -0.214 4.313 4.527 0.000 0.000 0.301 430 F C 2.372 178.227 175.800 0.091 0.000 1.087 430 F CA 1.223 59.257 58.000 0.056 0.000 1.274 430 F CB -0.701 38.381 39.000 0.137 0.000 1.009 430 F HN 0.092 nan 8.300 nan 0.000 0.485 431 H N -0.322 118.198 119.070 -0.916 0.000 2.353 431 H HA -0.101 4.455 4.556 0.000 0.000 0.300 431 H C 0.860 175.921 175.328 -0.444 0.000 1.090 431 H CA 2.170 57.772 56.048 -0.743 0.000 1.327 431 H CB -0.410 28.778 29.762 -0.957 0.000 1.383 431 H HN 0.350 nan 8.280 nan 0.000 0.508 432 H N -0.614 118.335 119.070 -0.202 0.000 2.507 432 H HA 0.245 4.801 4.556 0.000 0.000 0.281 432 H C 1.695 176.948 175.328 -0.125 0.000 1.160 432 H CA 0.428 56.371 56.048 -0.176 0.000 0.981 432 H CB 0.098 29.787 29.762 -0.123 0.000 1.665 432 H HN 0.556 nan 8.280 nan 0.000 0.554 433 G N 1.219 110.016 108.800 -0.004 0.000 2.469 433 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 433 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 433 G C 1.474 176.322 174.900 -0.087 0.000 1.136 433 G CA 1.049 46.141 45.100 -0.013 0.000 0.759 433 G HN 0.493 nan 8.290 nan 0.000 0.562 434 D N 0.582 120.855 120.400 -0.211 0.000 2.310 434 D HA -0.051 4.589 4.640 0.000 0.000 0.212 434 D C 1.732 177.866 176.300 -0.277 0.000 0.965 434 D CA 0.754 54.514 54.000 -0.400 0.000 0.879 434 D CB -0.232 39.924 40.800 -1.074 0.000 0.921 434 D HN 0.338 nan 8.370 nan 0.000 0.510 435 K N -0.126 120.170 120.400 -0.173 0.000 2.358 435 K HA 0.271 4.591 4.320 0.000 0.000 0.197 435 K C 0.550 177.098 176.600 -0.087 0.000 1.025 435 K CA -0.314 55.892 56.287 -0.134 0.000 1.104 435 K CB 0.812 33.226 32.500 -0.143 0.000 0.855 435 K HN 0.069 nan 8.250 nan 0.000 0.531 436 L N 2.794 123.977 121.223 -0.066 0.000 2.513 436 L HA 0.029 4.369 4.340 0.000 0.000 0.272 436 L C 0.334 177.176 176.870 -0.046 0.000 1.187 436 L CA -0.124 54.693 54.840 -0.039 0.000 0.895 436 L CB 0.181 42.227 42.059 -0.021 0.000 1.147 436 L HN 0.113 nan 8.230 nan 0.000 0.483 437 L N 3.344 124.546 121.223 -0.035 0.000 2.489 437 L HA 0.265 4.605 4.340 0.000 0.000 0.285 437 L C 0.556 177.403 176.870 -0.038 0.000 1.259 437 L CA 0.339 55.156 54.840 -0.038 0.000 0.828 437 L CB -0.342 41.702 42.059 -0.026 0.000 1.094 437 L HN 0.860 nan 8.230 nan 0.000 0.524 438 H N 0.000 119.044 119.070 -0.043 0.000 2.539 438 H HA 0.000 4.556 4.556 0.000 0.000 0.296 438 H CA 0.000 nan 56.048 nan 0.000 1.023 438 H CB 0.000 nan 29.762 nan 0.000 1.292 438 H HN 0.000 nan 8.280 nan 0.000 0.496