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 1nel_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVSDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 V N 3.306 123.256 119.914 0.060 0.000 2.485 2 V HA 0.267 4.387 4.120 0.000 0.000 0.287 2 V C 1.494 177.624 176.094 0.061 0.000 1.022 2 V CA 1.313 63.656 62.300 0.072 0.000 1.067 2 V CB 0.789 32.705 31.823 0.154 0.000 0.967 2 V HN 1.308 nan 8.190 nan 0.000 0.479 3 S N 3.373 119.099 115.700 0.043 0.000 2.506 3 S HA 0.203 4.673 4.470 0.000 0.000 0.219 3 S C 0.605 175.226 174.600 0.035 0.000 1.031 3 S CA -0.159 58.065 58.200 0.040 0.000 0.911 3 S CB 0.215 63.435 63.200 0.034 0.000 0.812 3 S HN 0.718 nan 8.310 nan 0.000 0.497 4 K N 1.385 121.799 120.400 0.023 0.000 2.713 4 K HA 0.291 4.611 4.320 0.000 0.000 0.304 4 K C -1.835 174.778 176.600 0.023 0.000 1.240 4 K CA -0.364 55.941 56.287 0.031 0.000 1.080 4 K CB 1.396 33.919 32.500 0.038 0.000 1.387 4 K HN 0.052 nan 8.250 nan 0.000 0.527 5 V N 5.016 124.918 119.914 -0.019 0.000 2.415 5 V HA 0.181 4.301 4.120 0.000 0.000 0.267 5 V C -0.435 175.690 176.094 0.051 0.000 1.042 5 V CA -0.148 62.123 62.300 -0.048 0.000 1.000 5 V CB -0.445 31.258 31.823 -0.200 0.000 1.015 5 V HN 0.581 nan 8.190 nan 0.000 0.478 6 Y N 4.173 124.441 120.300 -0.054 0.000 2.524 6 Y HA 0.796 5.346 4.550 0.000 0.000 0.344 6 Y C -0.083 175.795 175.900 -0.036 0.000 1.012 6 Y CA -0.751 57.330 58.100 -0.033 0.000 1.068 6 Y CB 1.959 40.406 38.460 -0.022 0.000 1.249 6 Y HN 0.659 nan 8.280 nan 0.000 0.468 7 A N 5.324 127.892 122.820 -0.419 0.000 2.475 7 A HA 0.897 5.217 4.320 0.000 0.000 0.301 7 A C -1.432 175.932 177.584 -0.367 0.000 1.059 7 A CA -0.964 50.941 52.037 -0.220 0.000 0.710 7 A CB 1.614 20.501 19.000 -0.188 0.000 1.288 7 A HN 0.906 nan 8.150 nan 0.000 0.408 8 R N 0.030 120.510 120.500 -0.033 0.000 2.799 8 R HA 0.808 5.148 4.340 0.000 0.000 0.270 8 R C -0.694 175.572 176.300 -0.058 0.000 1.010 8 R CA -0.417 55.701 56.100 0.030 0.000 0.916 8 R CB 1.545 31.986 30.300 0.234 0.000 1.228 8 R HN 0.644 nan 8.270 nan 0.000 0.469 9 S N 0.444 116.083 115.700 -0.102 0.000 2.578 9 S HA 0.694 5.164 4.470 0.000 0.000 0.283 9 S C -0.147 174.306 174.600 -0.246 0.000 1.195 9 S CA -0.138 57.911 58.200 -0.251 0.000 1.050 9 S CB 1.129 64.104 63.200 -0.375 0.000 1.012 9 S HN 0.715 nan 8.310 nan 0.000 0.511 10 V N 2.023 121.727 119.914 -0.350 0.000 3.112 10 V HA 0.701 4.821 4.120 0.000 0.000 0.310 10 V C -1.987 173.852 176.094 -0.425 0.000 1.364 10 V CA -1.108 61.051 62.300 -0.235 0.000 1.058 10 V CB 0.701 32.497 31.823 -0.044 0.000 1.079 10 V HN 0.820 nan 8.190 nan 0.000 0.463 11 Y N 1.129 121.385 120.300 -0.073 0.000 2.419 11 Y HA 0.708 5.258 4.550 0.000 0.000 0.328 11 Y C 0.222 176.090 175.900 -0.053 0.000 1.162 11 Y CA -0.233 57.822 58.100 -0.076 0.000 1.174 11 Y CB 1.110 39.546 38.460 -0.041 0.000 1.228 11 Y HN 0.972 nan 8.280 nan 0.000 0.473 12 D N -1.100 119.344 120.400 0.074 0.000 2.385 12 D HA 0.128 4.768 4.640 0.000 0.000 0.254 12 D C 0.899 177.233 176.300 0.056 0.000 1.053 12 D CA -0.385 53.634 54.000 0.033 0.000 0.992 12 D CB 1.146 41.935 40.800 -0.020 0.000 1.145 12 D HN 0.495 nan 8.370 nan 0.000 0.523 13 S N 0.450 116.172 115.700 0.037 0.000 2.423 13 S HA -0.266 4.204 4.470 0.000 0.000 0.238 13 S C 1.609 176.228 174.600 0.031 0.000 1.028 13 S CA 1.015 59.237 58.200 0.036 0.000 1.000 13 S CB -0.417 62.802 63.200 0.031 0.000 0.797 13 S HN 0.582 nan 8.310 nan 0.000 0.487 14 R N 0.565 121.080 120.500 0.025 0.000 2.317 14 R HA 0.303 4.643 4.340 0.000 0.000 0.208 14 R C 1.446 177.778 176.300 0.053 0.000 0.914 14 R CA 0.491 56.606 56.100 0.024 0.000 1.060 14 R CB 0.041 30.340 30.300 -0.001 0.000 1.015 14 R HN 0.605 nan 8.270 nan 0.000 0.498 15 G N 0.307 109.162 108.800 0.091 0.000 2.157 15 G HA2 -0.240 3.720 3.960 0.000 0.000 0.239 15 G HA3 -0.240 3.720 3.960 0.000 0.000 0.239 15 G C -0.316 174.737 174.900 0.255 0.000 0.982 15 G CA -0.343 44.853 45.100 0.161 0.000 0.650 15 G HN 0.256 nan 8.290 nan 0.000 0.527 16 N N 1.236 120.008 118.700 0.121 0.000 2.508 16 N HA 0.519 5.259 4.740 0.000 0.000 0.285 16 N C -2.673 172.731 175.510 -0.176 0.000 1.144 16 N CA -1.224 51.833 53.050 0.011 0.000 0.978 16 N CB 1.381 39.856 38.487 -0.020 0.000 1.180 16 N HN 0.080 nan 8.380 nan 0.000 0.484 17 P HA 0.233 nan 4.420 nan 0.000 0.274 17 P C -0.247 176.785 177.300 -0.447 0.000 1.237 17 P CA -0.057 62.575 63.100 -0.781 0.000 0.793 17 P CB 0.884 31.898 31.700 -1.143 0.000 0.977 18 T N -0.289 114.022 114.554 -0.406 0.000 2.739 18 T HA 0.376 4.726 4.350 0.000 0.000 0.303 18 T C -1.475 173.086 174.700 -0.232 0.000 1.389 18 T CA -0.596 61.353 62.100 -0.251 0.000 1.001 18 T CB 0.586 69.360 68.868 -0.158 0.000 1.436 18 T HN -0.013 nan 8.240 nan 0.000 0.500 19 V N 2.866 122.683 119.914 -0.160 0.000 2.461 19 V HA 0.531 4.651 4.120 0.000 0.000 0.275 19 V C 0.246 176.289 176.094 -0.084 0.000 1.047 19 V CA -0.454 61.771 62.300 -0.124 0.000 0.955 19 V CB 0.882 32.644 31.823 -0.100 0.000 0.988 19 V HN 0.858 nan 8.190 nan 0.000 0.471 20 E N 4.388 124.550 120.200 -0.064 0.000 2.145 20 E HA 0.586 4.936 4.350 0.000 0.000 0.270 20 E C -1.558 175.046 176.600 0.006 0.000 0.906 20 E CA -0.534 55.853 56.400 -0.021 0.000 0.761 20 E CB 1.896 31.596 29.700 -0.000 0.000 1.116 20 E HN 0.477 nan 8.360 nan 0.000 0.408 21 V N 4.750 124.668 119.914 0.007 0.000 2.417 21 V HA 0.285 4.405 4.120 0.000 0.000 0.291 21 V C -0.371 175.752 176.094 0.050 0.000 1.024 21 V CA -0.677 61.636 62.300 0.022 0.000 0.861 21 V CB 1.626 33.439 31.823 -0.018 0.000 0.985 21 V HN 0.762 nan 8.190 nan 0.000 0.436 22 E N 4.550 124.805 120.200 0.091 0.000 2.113 22 E HA 0.486 4.836 4.350 0.000 0.000 0.273 22 E C -1.047 175.589 176.600 0.060 0.000 0.924 22 E CA -0.487 55.956 56.400 0.072 0.000 0.764 22 E CB 2.479 32.208 29.700 0.048 0.000 1.104 22 E HN 0.472 nan 8.360 nan 0.000 0.406 23 L N 2.804 124.068 121.223 0.068 0.000 2.307 23 L HA 0.414 4.754 4.340 0.000 0.000 0.284 23 L C -0.807 176.154 176.870 0.152 0.000 1.023 23 L CA -0.243 54.629 54.840 0.053 0.000 0.810 23 L CB 1.527 43.595 42.059 0.016 0.000 1.231 23 L HN 0.450 nan 8.230 nan 0.000 0.423 24 T N 1.662 116.273 114.554 0.095 0.000 2.809 24 T HA 0.535 4.885 4.350 0.000 0.000 0.284 24 T C -0.075 174.692 174.700 0.111 0.000 0.992 24 T CA -0.598 61.571 62.100 0.115 0.000 0.957 24 T CB 1.456 70.350 68.868 0.044 0.000 0.942 24 T HN 0.707 nan 8.240 nan 0.000 0.439 25 T N -0.794 113.867 114.554 0.178 0.000 2.807 25 T HA 0.411 4.761 4.350 0.000 0.000 0.277 25 T C 1.007 175.778 174.700 0.119 0.000 1.006 25 T CA -0.921 61.248 62.100 0.115 0.000 1.006 25 T CB 1.302 70.213 68.868 0.071 0.000 1.274 25 T HN 0.550 nan 8.240 nan 0.000 0.569 26 E N 0.003 120.251 120.200 0.080 0.000 2.472 26 E HA 0.010 4.360 4.350 0.000 0.000 0.200 26 E C 1.233 177.884 176.600 0.084 0.000 1.046 26 E CA 0.484 56.922 56.400 0.062 0.000 0.871 26 E CB -0.156 29.566 29.700 0.037 0.000 0.806 26 E HN 0.525 nan 8.360 nan 0.000 0.533 27 K N 0.515 121.009 120.400 0.157 0.000 2.358 27 K HA 0.234 4.554 4.320 0.000 0.000 0.200 27 K C 0.477 177.200 176.600 0.205 0.000 1.030 27 K CA 0.390 56.794 56.287 0.195 0.000 1.097 27 K CB 1.459 34.096 32.500 0.228 0.000 0.862 27 K HN 0.207 nan 8.250 nan 0.000 0.534 28 G N 0.406 109.311 108.800 0.175 0.000 2.302 28 G HA2 -0.071 3.889 3.960 0.000 0.000 0.276 28 G HA3 -0.071 3.889 3.960 0.000 0.000 0.276 28 G C -1.644 173.151 174.900 -0.174 0.000 1.316 28 G CA -1.002 44.039 45.100 -0.097 0.000 0.988 28 G HN -0.127 nan 8.290 nan 0.000 0.479 29 V N 0.886 120.541 119.914 -0.431 0.000 2.347 29 V HA 0.657 4.777 4.120 0.000 0.000 0.280 29 V C -0.567 175.194 176.094 -0.555 0.000 1.021 29 V CA -0.436 61.694 62.300 -0.283 0.000 0.847 29 V CB 0.697 32.421 31.823 -0.166 0.000 0.990 29 V HN 0.533 nan 8.190 nan 0.000 0.444 30 F N 4.046 123.987 119.950 -0.015 0.000 2.422 30 F HA 0.749 5.276 4.527 0.000 0.000 0.333 30 F C 0.425 176.226 175.800 0.002 0.000 1.095 30 F CA -0.521 57.479 58.000 -0.000 0.000 1.038 30 F CB 1.365 40.368 39.000 0.004 0.000 1.156 30 F HN 0.424 nan 8.300 nan 0.000 0.483 31 R N 0.827 121.406 120.500 0.132 0.000 2.888 31 R HA 0.860 5.200 4.340 0.000 0.000 0.266 31 R C -1.695 174.662 176.300 0.094 0.000 1.020 31 R CA -0.687 55.460 56.100 0.079 0.000 0.963 31 R CB 2.098 32.414 30.300 0.027 0.000 1.197 31 R HN 0.808 nan 8.270 nan 0.000 0.481 32 S N 2.110 117.841 115.700 0.052 0.000 2.570 32 S HA 0.425 4.895 4.470 0.000 0.000 0.286 32 S C -0.717 173.880 174.600 -0.005 0.000 1.143 32 S CA -0.951 57.262 58.200 0.022 0.000 0.921 32 S CB 0.659 63.840 63.200 -0.032 0.000 1.108 32 S HN 0.518 nan 8.310 nan 0.000 0.456 33 I N 1.814 122.380 120.570 -0.006 0.000 2.607 33 I HA 0.608 4.778 4.170 0.000 0.000 0.305 33 I C -0.574 175.520 176.117 -0.038 0.000 0.995 33 I CA -1.388 59.901 61.300 -0.019 0.000 1.148 33 I CB 1.923 39.922 38.000 -0.002 0.000 1.323 33 I HN 0.441 nan 8.210 nan 0.000 0.461 34 V N 5.676 125.559 119.914 -0.052 0.000 2.483 34 V HA 0.343 4.463 4.120 0.000 0.000 0.295 34 V C -1.985 174.082 176.094 -0.045 0.000 1.035 34 V CA -1.535 60.730 62.300 -0.058 0.000 0.896 34 V CB 1.411 33.193 31.823 -0.068 0.000 0.986 34 V HN 0.606 nan 8.190 nan 0.000 0.447 35 P HA 0.285 nan 4.420 nan 0.000 0.275 35 P C -0.638 176.642 177.300 -0.034 0.000 1.270 35 P CA -0.318 62.772 63.100 -0.018 0.000 0.791 35 P CB 0.764 32.464 31.700 0.001 0.000 1.089 36 S N -1.500 114.179 115.700 -0.035 0.000 2.584 36 S HA 0.597 5.067 4.470 0.000 0.000 0.280 36 S C -0.673 173.899 174.600 -0.047 0.000 1.162 36 S CA -0.537 57.638 58.200 -0.043 0.000 0.951 36 S CB 0.239 63.408 63.200 -0.052 0.000 1.108 36 S HN 0.654 nan 8.310 nan 0.000 0.464 37 G N 1.621 110.396 108.800 -0.042 0.000 2.471 37 G HA2 0.852 4.812 3.960 0.000 0.000 0.332 37 G HA3 0.852 4.812 3.960 0.000 0.000 0.332 37 G C -0.563 174.319 174.900 -0.029 0.000 1.176 37 G CA -0.507 44.567 45.100 -0.044 0.000 0.949 37 G HN 1.551 nan 8.290 nan 0.000 0.488 38 A N -0.202 122.608 122.820 -0.017 0.000 2.686 38 A HA 0.646 4.966 4.320 0.000 0.000 0.299 38 A C 0.111 177.727 177.584 0.054 0.000 1.151 38 A CA 0.492 52.530 52.037 0.001 0.000 0.851 38 A CB 0.399 19.389 19.000 -0.018 0.000 1.448 38 A HN 2.129 nan 8.150 nan 0.000 0.404 39 S N 0.772 116.510 115.700 0.065 0.000 5.361 39 S HA 0.125 4.595 4.470 0.000 0.000 0.140 39 S C 0.710 175.327 174.600 0.029 0.000 1.100 39 S CA 1.771 60.022 58.200 0.085 0.000 1.373 39 S CB -1.161 62.124 63.200 0.141 0.000 1.803 39 S HN 2.607 nan 8.310 nan 0.000 0.495 40 T N 1.403 115.967 114.554 0.017 0.000 1.314 40 T HA 0.230 4.580 4.350 0.000 0.000 0.671 40 T C 0.603 175.288 174.700 -0.025 0.000 0.986 40 T CA 0.974 63.071 62.100 -0.006 0.000 3.469 40 T CB -1.202 67.660 68.868 -0.010 0.000 1.988 40 T HN 1.827 nan 8.240 nan 0.000 0.387 41 G N 1.484 110.265 108.800 -0.033 0.000 2.462 41 G HA2 0.604 4.564 3.960 0.000 0.000 0.319 41 G HA3 0.604 4.564 3.960 0.000 0.000 0.319 41 G C 1.386 176.233 174.900 -0.089 0.000 1.171 41 G CA -0.388 44.679 45.100 -0.056 0.000 0.920 41 G HN 1.904 nan 8.290 nan 0.000 0.499 42 V N -0.617 119.193 119.914 -0.173 0.000 2.219 42 V HA -0.228 3.892 4.120 0.000 0.000 0.248 42 V C 1.978 177.898 176.094 -0.289 0.000 1.053 42 V CA 2.236 64.364 62.300 -0.286 0.000 1.009 42 V CB -1.534 30.003 31.823 -0.476 0.000 0.636 42 V HN 0.671 nan 8.190 nan 0.000 0.445 43 H N 1.351 120.417 119.070 -0.006 0.000 2.711 43 H HA 0.265 4.822 4.556 0.000 0.000 0.288 43 H C 0.390 175.716 175.328 -0.004 0.000 1.102 43 H CA 0.374 56.421 56.048 -0.000 0.000 1.212 43 H CB -0.951 28.816 29.762 0.008 0.000 1.282 43 H HN 0.679 nan 8.280 nan 0.000 0.642 44 E N 0.937 121.160 120.200 0.038 0.000 2.249 44 E HA 0.438 4.788 4.350 0.000 0.000 0.280 44 E C 0.313 176.924 176.600 0.019 0.000 1.016 44 E CA -0.711 55.706 56.400 0.028 0.000 0.830 44 E CB 1.422 31.125 29.700 0.006 0.000 1.081 44 E HN 0.403 nan 8.360 nan 0.000 0.395 45 A N 3.114 125.945 122.820 0.018 0.000 2.567 45 A HA -0.014 4.306 4.320 0.000 0.000 0.236 45 A C -0.009 177.575 177.584 0.001 0.000 1.088 45 A CA 0.066 52.109 52.037 0.010 0.000 0.776 45 A CB 0.125 19.128 19.000 0.005 0.000 1.033 45 A HN 0.666 nan 8.150 nan 0.000 0.513 46 L N 0.609 121.832 121.223 -0.001 0.000 2.264 46 L HA 0.442 4.782 4.340 0.000 0.000 0.289 46 L C 0.400 177.265 176.870 -0.009 0.000 1.044 46 L CA -0.466 54.371 54.840 -0.005 0.000 0.807 46 L CB 0.785 42.842 42.059 -0.003 0.000 1.192 46 L HN 0.830 nan 8.230 nan 0.000 0.425 47 E N 5.796 125.988 120.200 -0.013 0.000 2.115 47 E HA 0.213 4.563 4.350 0.000 0.000 0.282 47 E C -0.844 175.748 176.600 -0.014 0.000 0.987 47 E CA -0.709 55.679 56.400 -0.020 0.000 0.797 47 E CB 1.531 31.214 29.700 -0.029 0.000 1.086 47 E HN 0.701 nan 8.360 nan 0.000 0.397 48 M N 4.984 124.578 119.600 -0.010 0.000 2.094 48 M HA 0.208 4.688 4.480 0.000 0.000 0.348 48 M C -0.550 175.749 176.300 -0.001 0.000 1.267 48 M CA -0.428 54.876 55.300 0.007 0.000 1.125 48 M CB 0.378 32.992 32.600 0.023 0.000 1.527 48 M HN 0.481 nan 8.290 nan 0.000 0.447 49 R N 2.506 123.006 120.500 0.000 0.000 2.549 49 R HA 0.202 4.542 4.340 0.000 0.000 0.267 49 R C 0.221 176.514 176.300 -0.013 0.000 1.045 49 R CA -0.589 55.498 56.100 -0.021 0.000 1.115 49 R CB 0.593 30.883 30.300 -0.016 0.000 1.121 49 R HN 0.625 nan 8.270 nan 0.000 0.543 50 D N 0.466 120.817 120.400 -0.082 0.000 2.264 50 D HA -0.009 4.631 4.640 0.000 0.000 0.208 50 D C 1.172 177.456 176.300 -0.028 0.000 0.966 50 D CA 1.346 55.237 54.000 -0.181 0.000 0.864 50 D CB -0.031 40.631 40.800 -0.230 0.000 0.933 50 D HN 0.890 nan 8.370 nan 0.000 0.499 51 G N 1.262 110.068 108.800 0.011 0.000 2.205 51 G HA2 -0.321 3.639 3.960 0.000 0.000 0.269 51 G HA3 -0.321 3.639 3.960 0.000 0.000 0.269 51 G C 0.270 175.191 174.900 0.034 0.000 0.977 51 G CA 0.596 45.715 45.100 0.032 0.000 0.652 51 G HN 0.381 nan 8.290 nan 0.000 0.539 52 D N 0.621 121.038 120.400 0.029 0.000 2.508 52 D HA 0.337 4.977 4.640 0.000 0.000 0.224 52 D C 1.700 178.018 176.300 0.029 0.000 1.171 52 D CA -0.277 53.740 54.000 0.028 0.000 1.006 52 D CB -0.082 40.730 40.800 0.019 0.000 1.073 52 D HN 0.400 nan 8.370 nan 0.000 0.513 53 K N 0.423 120.838 120.400 0.025 0.000 2.242 53 K HA -0.213 4.107 4.320 0.000 0.000 0.206 53 K C 1.791 178.396 176.600 0.008 0.000 1.045 53 K CA 1.607 57.907 56.287 0.022 0.000 0.930 53 K CB -0.045 32.465 32.500 0.017 0.000 0.726 53 K HN 0.363 nan 8.250 nan 0.000 0.462 54 S N -0.149 115.547 115.700 -0.008 0.000 2.558 54 S HA 0.055 4.525 4.470 0.000 0.000 0.217 54 S C 0.274 174.825 174.600 -0.083 0.000 0.975 54 S CA -0.055 58.123 58.200 -0.037 0.000 0.912 54 S CB 0.183 63.358 63.200 -0.040 0.000 0.776 54 S HN 0.061 nan 8.310 nan 0.000 0.526 55 K N 0.881 121.238 120.400 -0.071 0.000 2.471 55 K HA 0.219 4.539 4.320 0.000 0.000 0.252 55 K C -0.970 175.651 176.600 0.035 0.000 0.938 55 K CA -0.729 55.445 56.287 -0.188 0.000 0.796 55 K CB 0.981 33.309 32.500 -0.287 0.000 1.161 55 K HN 0.227 nan 8.250 nan 0.000 0.425 56 W N 4.578 125.887 121.300 0.015 0.000 6.351 56 W HA -0.268 4.392 4.660 0.000 0.000 0.403 56 W C 0.031 176.557 176.519 0.011 0.000 1.540 56 W CA 0.452 57.812 57.345 0.026 0.000 1.055 56 W CB -1.873 27.597 29.460 0.017 0.000 2.721 56 W HN 0.848 nan 8.180 nan 0.000 1.542 57 M N -1.725 117.966 119.600 0.151 0.000 2.612 57 M HA -0.271 4.210 4.480 0.000 0.000 0.194 57 M C 1.330 177.685 176.300 0.092 0.000 0.530 57 M CA 2.114 57.472 55.300 0.097 0.000 0.548 57 M CB -2.547 30.107 32.600 0.090 0.000 2.013 57 M HN 0.930 nan 8.290 nan 0.000 0.711 58 G N 0.478 109.343 108.800 0.108 0.000 2.225 58 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 58 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 58 G C 0.655 175.601 174.900 0.077 0.000 1.024 58 G CA 0.941 46.092 45.100 0.086 0.000 0.784 58 G HN 0.664 nan 8.290 nan 0.000 0.507 59 K N 0.161 120.626 120.400 0.109 0.000 2.373 59 K HA 0.295 4.615 4.320 0.000 0.000 0.202 59 K C 1.722 178.310 176.600 -0.021 0.000 1.025 59 K CA 0.034 56.344 56.287 0.039 0.000 1.115 59 K CB 0.898 33.413 32.500 0.025 0.000 0.858 59 K HN 0.418 nan 8.250 nan 0.000 0.525 60 G N 1.264 110.105 108.800 0.069 0.000 2.785 60 G HA2 0.081 4.041 3.960 0.000 0.000 0.256 60 G HA3 0.081 4.041 3.960 0.000 0.000 0.256 60 G C 0.609 175.399 174.900 -0.183 0.000 1.248 60 G CA 0.144 45.225 45.100 -0.033 0.000 0.914 60 G HN 0.147 nan 8.290 nan 0.000 0.580 61 V N -2.001 117.752 119.914 -0.269 0.000 3.293 61 V HA 0.313 4.433 4.120 0.000 0.000 0.381 61 V C 1.559 177.545 176.094 -0.179 0.000 1.465 61 V CA -0.286 61.887 62.300 -0.212 0.000 1.331 61 V CB -0.563 31.121 31.823 -0.231 0.000 1.160 61 V HN 0.637 nan 8.190 nan 0.000 0.565 62 L N 0.187 121.306 121.223 -0.173 0.000 2.051 62 L HA -0.197 4.143 4.340 0.000 0.000 0.214 62 L C 2.652 179.508 176.870 -0.023 0.000 1.076 62 L CA 2.953 57.742 54.840 -0.085 0.000 0.758 62 L CB -0.474 41.582 42.059 -0.005 0.000 0.890 62 L HN 0.631 nan 8.230 nan 0.000 0.433 63 H N -1.136 117.924 119.070 -0.016 0.000 2.261 63 H HA -0.113 4.443 4.556 0.000 0.000 0.301 63 H C 2.301 177.603 175.328 -0.042 0.000 1.067 63 H CA 0.821 56.855 56.048 -0.022 0.000 1.297 63 H CB -0.164 29.590 29.762 -0.013 0.000 1.377 63 H HN 0.389 nan 8.280 nan 0.000 0.492 64 A N 0.905 123.773 122.820 0.080 0.000 2.009 64 A HA -0.219 4.101 4.320 0.000 0.000 0.222 64 A C 2.567 180.133 177.584 -0.030 0.000 1.175 64 A CA 2.034 54.075 52.037 0.006 0.000 0.651 64 A CB -1.046 17.935 19.000 -0.032 0.000 0.815 64 A HN 0.244 nan 8.150 nan 0.000 0.459 65 V N -0.244 119.639 119.914 -0.050 0.000 2.358 65 V HA -0.230 3.890 4.120 0.000 0.000 0.246 65 V C 2.480 178.526 176.094 -0.079 0.000 1.047 65 V CA 2.267 64.513 62.300 -0.092 0.000 1.035 65 V CB -0.588 31.164 31.823 -0.118 0.000 0.658 65 V HN 0.689 nan 8.190 nan 0.000 0.452 66 K N 0.151 120.536 120.400 -0.025 0.000 2.148 66 K HA -0.187 4.133 4.320 0.000 0.000 0.204 66 K C 2.010 178.598 176.600 -0.020 0.000 1.050 66 K CA 1.354 57.631 56.287 -0.016 0.000 0.942 66 K CB -0.121 32.400 32.500 0.034 0.000 0.724 66 K HN 0.416 nan 8.250 nan 0.000 0.446 67 N N 0.426 119.120 118.700 -0.009 0.000 2.166 67 N HA -0.142 4.598 4.740 0.000 0.000 0.186 67 N C 1.722 177.223 175.510 -0.015 0.000 1.019 67 N CA 1.208 54.252 53.050 -0.011 0.000 0.856 67 N CB -0.178 38.306 38.487 -0.005 0.000 0.993 67 N HN 0.022 nan 8.380 nan 0.000 0.426 68 V N 1.530 121.423 119.914 -0.035 0.000 2.346 68 V HA -0.085 4.035 4.120 0.000 0.000 0.244 68 V C 1.913 177.972 176.094 -0.058 0.000 1.037 68 V CA 1.131 63.406 62.300 -0.042 0.000 1.029 68 V CB -0.384 31.398 31.823 -0.069 0.000 0.663 68 V HN 0.256 nan 8.190 nan 0.000 0.454 69 N N 0.814 119.451 118.700 -0.104 0.000 2.062 69 N HA -0.125 4.615 4.740 0.000 0.000 0.191 69 N C 1.414 176.896 175.510 -0.047 0.000 1.042 69 N CA 1.780 54.757 53.050 -0.123 0.000 0.845 69 N CB -0.363 37.994 38.487 -0.217 0.000 1.024 69 N HN 0.439 nan 8.380 nan 0.000 0.424 70 D N -0.335 120.047 120.400 -0.030 0.000 2.350 70 D HA 0.079 4.719 4.640 0.000 0.000 0.213 70 D C 1.623 177.930 176.300 0.011 0.000 1.031 70 D CA 0.174 54.171 54.000 -0.004 0.000 0.861 70 D CB 0.589 41.385 40.800 -0.006 0.000 0.926 70 D HN 0.059 nan 8.370 nan 0.000 0.520 71 V N 0.298 120.220 119.914 0.012 0.000 3.050 71 V HA 0.059 4.179 4.120 0.000 0.000 0.223 71 V C 2.359 178.491 176.094 0.063 0.000 1.162 71 V CA -0.031 62.283 62.300 0.024 0.000 1.247 71 V CB -0.223 31.602 31.823 0.003 0.000 1.125 71 V HN -0.026 nan 8.190 nan 0.000 0.508 72 I N 1.255 121.868 120.570 0.072 0.000 2.163 72 I HA -0.247 3.923 4.170 0.000 0.000 0.243 72 I C 2.756 179.001 176.117 0.213 0.000 1.085 72 I CA 1.633 63.029 61.300 0.158 0.000 1.347 72 I CB -0.806 37.287 38.000 0.155 0.000 1.044 72 I HN 0.361 nan 8.210 nan 0.000 0.408 73 A N 2.365 125.249 122.820 0.108 0.000 1.859 73 A HA -0.217 4.103 4.320 0.000 0.000 0.218 73 A C 0.445 178.117 177.584 0.147 0.000 1.242 73 A CA 2.746 54.833 52.037 0.084 0.000 0.661 73 A CB -2.372 16.645 19.000 0.029 0.000 0.842 73 A HN 0.334 nan 8.150 nan 0.000 0.455 74 P HA -0.216 nan 4.420 nan 0.000 0.216 74 P C 1.609 179.021 177.300 0.186 0.000 1.150 74 P CA 2.254 65.433 63.100 0.132 0.000 0.843 74 P CB -0.260 31.496 31.700 0.093 0.000 0.787 75 A N -0.266 122.709 122.820 0.258 0.000 1.865 75 A HA -0.214 4.106 4.320 0.000 0.000 0.217 75 A C 2.214 180.045 177.584 0.411 0.000 1.191 75 A CA 1.624 53.899 52.037 0.397 0.000 0.623 75 A CB -1.832 17.443 19.000 0.457 0.000 0.826 75 A HN 0.087 nan 8.150 nan 0.000 0.444 76 F N 0.410 120.477 119.950 0.196 0.000 2.031 76 F HA -0.158 4.369 4.527 0.000 0.000 0.295 76 F C 2.495 178.222 175.800 -0.122 0.000 1.133 76 F CA 1.692 59.602 58.000 -0.149 0.000 1.188 76 F CB -0.790 38.189 39.000 -0.035 0.000 0.974 76 F HN 0.025 nan 8.300 nan 0.000 0.473 77 V N 0.472 120.556 119.914 0.284 0.000 2.252 77 V HA -0.447 3.673 4.120 0.000 0.000 0.255 77 V C 2.498 178.643 176.094 0.085 0.000 1.071 77 V CA 2.644 65.044 62.300 0.166 0.000 1.050 77 V CB -0.736 31.148 31.823 0.102 0.000 0.654 77 V HN 0.331 nan 8.190 nan 0.000 0.448 78 K N -0.405 120.033 120.400 0.064 0.000 2.097 78 K HA -0.054 4.266 4.320 0.000 0.000 0.205 78 K C 2.012 178.590 176.600 -0.037 0.000 1.050 78 K CA 1.208 57.510 56.287 0.026 0.000 0.938 78 K CB -0.319 32.218 32.500 0.061 0.000 0.718 78 K HN 0.479 nan 8.250 nan 0.000 0.442 79 A N 1.143 123.878 122.820 -0.141 0.000 2.216 79 A HA -0.139 4.181 4.320 0.000 0.000 0.214 79 A C 0.601 178.024 177.584 -0.270 0.000 1.160 79 A CA 1.003 52.874 52.037 -0.277 0.000 0.725 79 A CB -0.859 17.669 19.000 -0.787 0.000 0.784 79 A HN 0.706 nan 8.150 nan 0.000 0.472 80 N N -0.969 117.616 118.700 -0.191 0.000 2.700 80 N HA -0.172 4.568 4.740 0.000 0.000 0.265 80 N C -0.584 174.816 175.510 -0.183 0.000 0.975 80 N CA 0.428 53.402 53.050 -0.126 0.000 0.800 80 N CB -1.350 37.098 38.487 -0.065 0.000 0.908 80 N HN 0.546 nan 8.380 nan 0.000 0.551 81 I N 0.225 120.605 120.570 -0.317 0.000 2.474 81 I HA 0.039 4.209 4.170 0.000 0.000 0.287 81 I C 0.693 176.716 176.117 -0.158 0.000 1.048 81 I CA -0.441 60.660 61.300 -0.331 0.000 1.383 81 I CB 0.646 38.246 38.000 -0.667 0.000 1.412 81 I HN 0.286 nan 8.210 nan 0.000 0.531 82 D N 5.688 126.023 120.400 -0.107 0.000 2.374 82 D HA 0.047 4.687 4.640 0.000 0.000 0.240 82 D C 1.193 177.479 176.300 -0.023 0.000 1.229 82 D CA -0.324 53.646 54.000 -0.050 0.000 0.895 82 D CB 1.111 41.888 40.800 -0.038 0.000 1.046 82 D HN 0.369 nan 8.370 nan 0.000 0.498 83 V N 2.093 122.008 119.914 0.002 0.000 2.764 83 V HA -0.229 3.891 4.120 0.000 0.000 0.261 83 V C 1.898 178.003 176.094 0.019 0.000 1.108 83 V CA 1.675 63.990 62.300 0.025 0.000 1.129 83 V CB -0.785 31.032 31.823 -0.009 0.000 0.701 83 V HN 0.362 nan 8.190 nan 0.000 0.495 84 S N -0.315 115.388 115.700 0.004 0.000 2.447 84 S HA -0.083 4.387 4.470 0.000 0.000 0.233 84 S C 1.148 175.809 174.600 0.101 0.000 1.006 84 S CA 1.112 59.343 58.200 0.053 0.000 0.957 84 S CB -0.473 62.746 63.200 0.032 0.000 0.773 84 S HN 0.702 nan 8.310 nan 0.000 0.507 85 D N 1.417 121.848 120.400 0.051 0.000 2.619 85 D HA 0.163 4.803 4.640 0.000 0.000 0.224 85 D C 1.083 177.412 176.300 0.047 0.000 1.133 85 D CA -0.054 53.968 54.000 0.036 0.000 1.017 85 D CB 0.487 41.286 40.800 -0.001 0.000 1.077 85 D HN 0.113 nan 8.370 nan 0.000 0.503 86 Q N 2.278 122.125 119.800 0.079 0.000 1.998 86 Q HA -0.223 4.117 4.340 0.000 0.000 0.209 86 Q C 1.639 177.676 176.000 0.061 0.000 1.002 86 Q CA 1.817 57.672 55.803 0.087 0.000 0.858 86 Q CB 0.105 28.893 28.738 0.083 0.000 0.932 86 Q HN 0.274 nan 8.270 nan 0.000 0.416 87 K N -0.821 119.604 120.400 0.042 0.000 2.089 87 K HA -0.209 4.111 4.320 0.000 0.000 0.210 87 K C 1.910 178.528 176.600 0.030 0.000 1.048 87 K CA 1.397 57.704 56.287 0.033 0.000 0.926 87 K CB -0.357 32.155 32.500 0.020 0.000 0.714 87 K HN 0.345 nan 8.250 nan 0.000 0.448 88 A N 0.503 123.331 122.820 0.015 0.000 2.014 88 A HA -0.061 4.259 4.320 0.000 0.000 0.218 88 A C 2.231 179.806 177.584 -0.014 0.000 1.163 88 A CA 0.976 53.009 52.037 -0.007 0.000 0.652 88 A CB -0.191 18.783 19.000 -0.043 0.000 0.808 88 A HN 0.081 nan 8.150 nan 0.000 0.449 89 V N 0.253 120.172 119.914 0.008 0.000 2.283 89 V HA -0.183 3.937 4.120 0.000 0.000 0.243 89 V C 2.194 178.367 176.094 0.131 0.000 1.039 89 V CA 2.143 64.465 62.300 0.036 0.000 1.016 89 V CB -0.669 31.242 31.823 0.147 0.000 0.650 89 V HN 0.469 nan 8.190 nan 0.000 0.449 90 D N 0.158 120.623 120.400 0.109 0.000 2.106 90 D HA -0.200 4.440 4.640 0.000 0.000 0.191 90 D C 1.903 178.259 176.300 0.094 0.000 0.997 90 D CA 1.726 55.786 54.000 0.100 0.000 0.834 90 D CB -0.425 40.417 40.800 0.071 0.000 0.956 90 D HN 0.378 nan 8.370 nan 0.000 0.448 91 D N -0.324 120.122 120.400 0.076 0.000 2.108 91 D HA -0.174 4.466 4.640 0.000 0.000 0.190 91 D C 1.880 178.235 176.300 0.091 0.000 0.995 91 D CA 0.581 54.617 54.000 0.060 0.000 0.834 91 D CB -0.705 40.121 40.800 0.043 0.000 0.967 91 D HN 0.167 nan 8.370 nan 0.000 0.446 92 F N 1.272 121.187 119.950 -0.057 0.000 2.043 92 F HA -0.264 4.263 4.527 0.000 0.000 0.297 92 F C 2.265 178.051 175.800 -0.024 0.000 1.118 92 F CA 1.569 59.525 58.000 -0.073 0.000 1.202 92 F CB -0.499 38.401 39.000 -0.167 0.000 0.965 92 F HN -0.057 nan 8.300 nan 0.000 0.482 93 L N 0.024 121.370 121.223 0.204 0.000 1.990 93 L HA -0.302 4.038 4.340 0.000 0.000 0.213 93 L C 2.551 179.422 176.870 0.002 0.000 1.072 93 L CA 1.985 56.894 54.840 0.114 0.000 0.755 93 L CB -0.936 41.237 42.059 0.190 0.000 0.889 93 L HN 0.261 nan 8.230 nan 0.000 0.432 94 I N -0.080 120.497 120.570 0.011 0.000 2.118 94 I HA -0.361 3.809 4.170 0.000 0.000 0.241 94 I C 2.891 178.975 176.117 -0.056 0.000 1.070 94 I CA 1.833 63.123 61.300 -0.016 0.000 1.327 94 I CB -0.381 37.617 38.000 -0.003 0.000 1.034 94 I HN 0.407 nan 8.210 nan 0.000 0.405 95 S N 0.969 116.620 115.700 -0.082 0.000 2.383 95 S HA -0.231 4.239 4.470 0.000 0.000 0.229 95 S C 2.035 176.534 174.600 -0.168 0.000 1.030 95 S CA 1.173 59.303 58.200 -0.117 0.000 1.002 95 S CB -0.835 62.283 63.200 -0.135 0.000 0.829 95 S HN 0.315 nan 8.310 nan 0.000 0.467 96 L N 2.116 123.192 121.223 -0.244 0.000 2.042 96 L HA -0.060 4.280 4.340 0.000 0.000 0.210 96 L C 2.312 179.101 176.870 -0.136 0.000 1.076 96 L CA 2.313 56.997 54.840 -0.259 0.000 0.749 96 L CB -0.837 41.037 42.059 -0.308 0.000 0.893 96 L HN 0.398 nan 8.230 nan 0.000 0.432 97 D N -1.042 119.300 120.400 -0.097 0.000 2.149 97 D HA -0.026 4.614 4.640 0.000 0.000 0.201 97 D C 1.511 177.779 176.300 -0.053 0.000 0.972 97 D CA 1.043 55.007 54.000 -0.059 0.000 0.835 97 D CB -0.077 40.701 40.800 -0.037 0.000 0.966 97 D HN 0.366 nan 8.370 nan 0.000 0.476 98 G N 0.670 109.435 108.800 -0.058 0.000 2.361 98 G HA2 -0.279 3.681 3.960 0.000 0.000 0.294 98 G HA3 -0.279 3.681 3.960 0.000 0.000 0.294 98 G C 0.370 175.250 174.900 -0.033 0.000 1.004 98 G CA 1.151 46.223 45.100 -0.047 0.000 0.870 98 G HN 0.654 nan 8.290 nan 0.000 0.510 99 T N -5.291 109.247 114.554 -0.027 0.000 2.883 99 T HA 0.810 5.160 4.350 0.000 0.000 0.296 99 T C 0.956 175.648 174.700 -0.013 0.000 1.117 99 T CA 0.161 62.250 62.100 -0.018 0.000 1.006 99 T CB 1.856 70.713 68.868 -0.017 0.000 1.191 99 T HN 1.244 nan 8.240 nan 0.000 0.508 100 A N 0.773 123.589 122.820 -0.007 0.000 2.132 100 A HA 0.237 4.557 4.320 0.000 0.000 0.213 100 A C 1.374 178.960 177.584 0.003 0.000 1.154 100 A CA 0.559 52.595 52.037 -0.003 0.000 0.753 100 A CB -0.702 18.298 19.000 0.000 0.000 0.826 100 A HN 0.949 nan 8.150 nan 0.000 0.469 101 N N -1.347 117.356 118.700 0.004 0.000 2.480 101 N HA 0.181 4.921 4.740 0.000 0.000 0.281 101 N C -0.531 174.980 175.510 0.002 0.000 1.381 101 N CA -0.304 52.751 53.050 0.008 0.000 0.903 101 N CB 0.096 38.592 38.487 0.014 0.000 1.274 101 N HN 0.128 nan 8.380 nan 0.000 0.505 102 K N 0.447 120.846 120.400 -0.002 0.000 2.938 102 K HA -0.234 4.086 4.320 0.000 0.000 0.250 102 K C 1.131 177.727 176.600 -0.006 0.000 0.939 102 K CA 0.923 57.207 56.287 -0.006 0.000 0.694 102 K CB -1.304 31.194 32.500 -0.003 0.000 1.267 102 K HN 0.596 nan 8.250 nan 0.000 0.483 103 S N -0.304 115.393 115.700 -0.006 0.000 2.522 103 S HA -0.075 4.395 4.470 0.000 0.000 0.227 103 S C 1.776 176.371 174.600 -0.009 0.000 0.986 103 S CA 0.595 58.792 58.200 -0.005 0.000 0.929 103 S CB 0.239 63.437 63.200 -0.003 0.000 0.769 103 S HN 0.282 nan 8.310 nan 0.000 0.529 104 K N 1.751 122.143 120.400 -0.014 0.000 2.005 104 K HA 0.223 4.543 4.320 0.000 0.000 0.206 104 K C 1.825 178.413 176.600 -0.019 0.000 1.044 104 K CA 1.352 57.627 56.287 -0.020 0.000 0.942 104 K CB -0.717 31.766 32.500 -0.027 0.000 0.727 104 K HN 0.505 nan 8.250 nan 0.000 0.439 105 L N -0.116 121.096 121.223 -0.017 0.000 2.554 105 L HA 0.203 4.543 4.340 0.000 0.000 0.225 105 L C 0.395 177.261 176.870 -0.006 0.000 1.104 105 L CA 0.203 55.035 54.840 -0.013 0.000 0.866 105 L CB 0.030 42.080 42.059 -0.014 0.000 1.047 105 L HN 0.416 nan 8.230 nan 0.000 0.468 106 G N 0.071 108.868 108.800 -0.006 0.000 3.285 106 G HA2 -0.165 3.795 3.960 0.000 0.000 0.685 106 G HA3 -0.165 3.795 3.960 0.000 0.000 0.685 106 G C 0.774 175.669 174.900 -0.009 0.000 0.938 106 G CA -0.181 44.916 45.100 -0.005 0.000 0.778 106 G HN 0.241 nan 8.290 nan 0.000 0.515 107 A N 2.534 125.347 122.820 -0.010 0.000 1.986 107 A HA -0.189 4.131 4.320 0.000 0.000 0.220 107 A C 2.344 179.915 177.584 -0.022 0.000 1.171 107 A CA 2.436 54.466 52.037 -0.012 0.000 0.640 107 A CB -0.424 18.569 19.000 -0.012 0.000 0.811 107 A HN 1.580 nan 8.150 nan 0.000 0.451 108 N N 1.031 119.715 118.700 -0.028 0.000 2.244 108 N HA -0.011 4.729 4.740 0.000 0.000 0.183 108 N C 1.563 177.048 175.510 -0.041 0.000 1.016 108 N CA 1.715 54.739 53.050 -0.042 0.000 0.866 108 N CB -0.918 37.536 38.487 -0.055 0.000 0.980 108 N HN 0.409 nan 8.380 nan 0.000 0.430 109 A N 1.017 123.819 122.820 -0.029 0.000 1.877 109 A HA 0.040 4.360 4.320 0.000 0.000 0.216 109 A C 2.329 179.905 177.584 -0.013 0.000 1.186 109 A CA 1.055 53.078 52.037 -0.024 0.000 0.620 109 A CB -0.691 18.301 19.000 -0.014 0.000 0.822 109 A HN 0.264 nan 8.150 nan 0.000 0.443 110 I N -1.157 119.411 120.570 -0.003 0.000 2.235 110 I HA -0.122 4.048 4.170 0.000 0.000 0.241 110 I C 2.279 178.398 176.117 0.002 0.000 1.085 110 I CA 0.581 61.891 61.300 0.016 0.000 1.378 110 I CB -0.244 37.770 38.000 0.023 0.000 1.076 110 I HN 0.328 nan 8.210 nan 0.000 0.415 111 L N 1.551 122.761 121.223 -0.021 0.000 2.082 111 L HA -0.266 4.074 4.340 0.000 0.000 0.223 111 L C 2.302 179.128 176.870 -0.073 0.000 1.086 111 L CA 2.488 57.298 54.840 -0.050 0.000 0.793 111 L CB -1.653 40.367 42.059 -0.065 0.000 0.896 111 L HN 0.324 nan 8.230 nan 0.000 0.441 112 G N -1.725 107.036 108.800 -0.065 0.000 2.469 112 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 112 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 112 G C 1.542 176.410 174.900 -0.052 0.000 1.136 112 G CA 1.163 46.223 45.100 -0.068 0.000 0.759 112 G HN 0.411 nan 8.290 nan 0.000 0.562 113 V N 0.194 120.093 119.914 -0.026 0.000 2.591 113 V HA -0.082 4.038 4.120 0.000 0.000 0.249 113 V C 2.870 178.969 176.094 0.009 0.000 1.053 113 V CA 1.686 63.965 62.300 -0.035 0.000 1.068 113 V CB 0.122 31.932 31.823 -0.020 0.000 0.689 113 V HN 0.438 nan 8.190 nan 0.000 0.462 114 S N 0.212 115.928 115.700 0.027 0.000 2.380 114 S HA -0.172 4.298 4.470 0.000 0.000 0.217 114 S C 1.963 176.562 174.600 -0.001 0.000 1.036 114 S CA 1.960 60.183 58.200 0.038 0.000 1.050 114 S CB -0.392 62.815 63.200 0.013 0.000 1.016 114 S HN 0.447 nan 8.310 nan 0.000 0.419 115 L N 1.294 122.441 121.223 -0.125 0.000 1.978 115 L HA -0.241 4.099 4.340 0.000 0.000 0.218 115 L C 2.916 179.784 176.870 -0.004 0.000 1.075 115 L CA 1.776 56.456 54.840 -0.266 0.000 0.767 115 L CB -1.226 40.464 42.059 -0.615 0.000 0.890 115 L HN 0.470 nan 8.230 nan 0.000 0.434 116 A N 0.085 122.899 122.820 -0.009 0.000 1.903 116 A HA -0.268 4.052 4.320 0.000 0.000 0.219 116 A C 2.500 180.115 177.584 0.051 0.000 1.191 116 A CA 2.359 54.432 52.037 0.061 0.000 0.638 116 A CB -0.854 18.163 19.000 0.029 0.000 0.823 116 A HN 0.496 nan 8.150 nan 0.000 0.451 117 A N -0.018 122.815 122.820 0.022 0.000 2.015 117 A HA -0.036 4.284 4.320 0.000 0.000 0.219 117 A C 2.452 180.044 177.584 0.013 0.000 1.163 117 A CA 2.160 54.203 52.037 0.010 0.000 0.646 117 A CB -0.865 18.193 19.000 0.098 0.000 0.806 117 A HN 1.061 nan 8.150 nan 0.000 0.448 118 S N -0.050 115.718 115.700 0.113 0.000 2.402 118 S HA -0.146 4.324 4.470 0.000 0.000 0.229 118 S C 1.949 176.608 174.600 0.098 0.000 1.021 118 S CA 1.066 59.390 58.200 0.208 0.000 0.974 118 S CB -0.402 63.026 63.200 0.380 0.000 0.800 118 S HN 0.634 nan 8.310 nan 0.000 0.484 119 R N 1.273 121.831 120.500 0.097 0.000 2.115 119 R HA 0.229 4.569 4.340 0.000 0.000 0.226 119 R C 2.591 178.648 176.300 -0.405 0.000 1.100 119 R CA 1.041 57.170 56.100 0.048 0.000 0.980 119 R CB -0.565 29.909 30.300 0.291 0.000 0.875 119 R HN 0.566 nan 8.270 nan 0.000 0.445 120 A N 0.903 123.301 122.820 -0.704 0.000 2.066 120 A HA 0.065 4.385 4.320 0.000 0.000 0.218 120 A C 2.172 179.329 177.584 -0.711 0.000 1.157 120 A CA 1.258 52.487 52.037 -1.346 0.000 0.670 120 A CB -0.205 18.251 19.000 -0.907 0.000 0.804 120 A HN 0.352 nan 8.150 nan 0.000 0.453 121 A N -0.230 122.308 122.820 -0.469 0.000 1.935 121 A HA 0.377 4.697 4.320 0.000 0.000 0.214 121 A C 2.396 179.664 177.584 -0.527 0.000 1.178 121 A CA 1.405 53.172 52.037 -0.450 0.000 0.640 121 A CB -0.781 17.904 19.000 -0.525 0.000 0.825 121 A HN 0.803 nan 8.150 nan 0.000 0.447 122 A N 0.420 122.920 122.820 -0.533 0.000 1.835 122 A HA 0.125 4.445 4.320 0.000 0.000 0.215 122 A C 2.521 179.978 177.584 -0.212 0.000 1.199 122 A CA 2.289 54.115 52.037 -0.352 0.000 0.615 122 A CB -1.361 17.524 19.000 -0.193 0.000 0.838 122 A HN 1.184 nan 8.150 nan 0.000 0.444 123 A N -0.738 121.979 122.820 -0.172 0.000 2.042 123 A HA -0.258 4.062 4.320 0.000 0.000 0.222 123 A C 2.018 179.565 177.584 -0.062 0.000 1.167 123 A CA 2.174 54.208 52.037 -0.004 0.000 0.649 123 A CB -0.518 18.645 19.000 0.271 0.000 0.809 123 A HN 0.752 nan 8.150 nan 0.000 0.457 124 E N -0.529 119.569 120.200 -0.171 0.000 2.140 124 E HA -0.047 4.303 4.350 0.000 0.000 0.191 124 E C 1.714 178.252 176.600 -0.104 0.000 0.973 124 E CA 0.609 56.934 56.400 -0.124 0.000 0.829 124 E CB -0.026 29.581 29.700 -0.154 0.000 0.781 124 E HN 0.607 nan 8.360 nan 0.000 0.466 125 K N 0.797 121.114 120.400 -0.138 0.000 2.439 125 K HA -0.047 4.273 4.320 0.000 0.000 0.197 125 K C 0.358 176.923 176.600 -0.059 0.000 1.041 125 K CA 0.464 56.700 56.287 -0.086 0.000 0.970 125 K CB -0.093 32.357 32.500 -0.082 0.000 0.773 125 K HN 0.092 nan 8.250 nan 0.000 0.479 126 N N 0.630 119.291 118.700 -0.066 0.000 2.688 126 N HA -0.144 4.596 4.740 0.000 0.000 0.261 126 N C -1.260 174.221 175.510 -0.049 0.000 1.116 126 N CA 0.886 53.910 53.050 -0.042 0.000 0.689 126 N CB -1.052 37.423 38.487 -0.020 0.000 0.882 126 N HN 0.108 nan 8.380 nan 0.000 0.554 127 V N -0.769 119.099 119.914 -0.076 0.000 3.216 127 V HA 0.841 4.961 4.120 0.000 0.000 0.302 127 V C -2.543 173.453 176.094 -0.163 0.000 1.286 127 V CA -1.500 60.735 62.300 -0.107 0.000 1.048 127 V CB 2.150 33.921 31.823 -0.088 0.000 1.081 127 V HN 0.099 nan 8.190 nan 0.000 0.442 128 P HA 0.288 nan 4.420 nan 0.000 0.274 128 P C 0.670 177.724 177.300 -0.409 0.000 1.231 128 P CA -0.273 62.593 63.100 -0.392 0.000 0.790 128 P CB 1.253 32.565 31.700 -0.648 0.000 0.951 129 L N 3.232 124.299 121.223 -0.261 0.000 1.970 129 L HA -0.243 4.097 4.340 0.000 0.000 0.212 129 L C 2.662 179.420 176.870 -0.186 0.000 1.071 129 L CA 2.038 56.785 54.840 -0.156 0.000 0.751 129 L CB -1.901 40.085 42.059 -0.122 0.000 0.889 129 L HN 0.487 nan 8.230 nan 0.000 0.432 130 Y N -1.189 119.017 120.300 -0.156 0.000 2.132 130 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 130 Y C 2.385 178.206 175.900 -0.131 0.000 1.193 130 Y CA 1.903 59.873 58.100 -0.216 0.000 1.157 130 Y CB -1.302 36.941 38.460 -0.362 0.000 0.966 130 Y HN 0.071 nan 8.280 nan 0.000 0.511 131 K N 0.016 120.195 120.400 -0.368 0.000 2.148 131 K HA -0.204 4.116 4.320 0.000 0.000 0.204 131 K C 1.989 178.607 176.600 0.030 0.000 1.050 131 K CA 1.732 57.980 56.287 -0.065 0.000 0.942 131 K CB -0.706 31.690 32.500 -0.174 0.000 0.724 131 K HN 0.609 nan 8.250 nan 0.000 0.446 132 H N 0.576 119.576 119.070 -0.117 0.000 2.270 132 H HA -0.065 4.491 4.556 0.000 0.000 0.299 132 H C 1.819 177.140 175.328 -0.012 0.000 1.077 132 H CA 1.803 57.816 56.048 -0.059 0.000 1.294 132 H CB -0.328 29.395 29.762 -0.065 0.000 1.371 132 H HN -0.025 nan 8.280 nan 0.000 0.491 133 L N 0.652 121.841 121.223 -0.058 0.000 2.043 133 L HA -0.192 4.148 4.340 0.000 0.000 0.212 133 L C 2.773 179.615 176.870 -0.048 0.000 1.075 133 L CA 1.953 56.744 54.840 -0.082 0.000 0.752 133 L CB -1.574 40.452 42.059 -0.054 0.000 0.891 133 L HN 0.469 nan 8.230 nan 0.000 0.432 134 A N -0.667 122.167 122.820 0.024 0.000 1.873 134 A HA -0.267 4.053 4.320 0.000 0.000 0.218 134 A C 2.036 179.631 177.584 0.019 0.000 1.193 134 A CA 2.108 54.198 52.037 0.088 0.000 0.629 134 A CB -0.779 18.358 19.000 0.229 0.000 0.826 134 A HN 0.452 nan 8.150 nan 0.000 0.447 135 D N 0.220 120.605 120.400 -0.024 0.000 2.106 135 D HA -0.172 4.468 4.640 0.000 0.000 0.194 135 D C 2.067 178.304 176.300 -0.105 0.000 0.988 135 D CA 1.539 55.506 54.000 -0.056 0.000 0.845 135 D CB -0.814 39.966 40.800 -0.034 0.000 0.990 135 D HN 0.412 nan 8.370 nan 0.000 0.448 136 L N 0.807 121.896 121.223 -0.224 0.000 2.119 136 L HA -0.274 4.066 4.340 0.000 0.000 0.226 136 L C 2.121 178.959 176.870 -0.052 0.000 1.093 136 L CA 2.047 56.793 54.840 -0.157 0.000 0.806 136 L CB -1.047 40.895 42.059 -0.196 0.000 0.902 136 L HN 0.085 nan 8.230 nan 0.000 0.444 137 S N -1.948 113.737 115.700 -0.024 0.000 2.597 137 S HA 0.167 4.637 4.470 0.000 0.000 0.224 137 S C 0.545 175.157 174.600 0.020 0.000 0.955 137 S CA -0.465 57.749 58.200 0.024 0.000 0.933 137 S CB 0.104 63.342 63.200 0.063 0.000 0.788 137 S HN 0.296 nan 8.310 nan 0.000 0.488 138 K N 1.560 121.961 120.400 0.001 0.000 3.490 138 K HA -0.138 4.182 4.320 0.000 0.000 0.273 138 K C -0.763 175.832 176.600 -0.009 0.000 0.916 138 K CA 0.476 56.761 56.287 -0.003 0.000 0.718 138 K CB -2.019 30.479 32.500 -0.004 0.000 1.477 138 K HN 0.431 nan 8.250 nan 0.000 0.452 139 S N 0.507 116.207 115.700 0.000 0.000 2.549 139 S HA 0.336 4.806 4.470 0.000 0.000 0.297 139 S C 0.273 174.865 174.600 -0.012 0.000 1.115 139 S CA -1.183 57.005 58.200 -0.020 0.000 1.059 139 S CB 1.604 64.805 63.200 0.001 0.000 1.046 139 S HN 0.214 nan 8.310 nan 0.000 0.506 140 K N 0.911 121.282 120.400 -0.048 0.000 2.323 140 K HA 0.027 4.348 4.320 0.000 0.000 0.259 140 K C 1.169 177.723 176.600 -0.077 0.000 0.993 140 K CA 0.889 57.138 56.287 -0.064 0.000 0.866 140 K CB 0.121 32.573 32.500 -0.079 0.000 0.997 140 K HN 0.825 nan 8.250 nan 0.000 0.524 141 T N -3.971 110.477 114.554 -0.177 0.000 3.253 141 T HA 0.096 4.446 4.350 0.000 0.000 0.299 141 T C 0.109 174.505 174.700 -0.506 0.000 0.927 141 T CA -0.507 61.328 62.100 -0.442 0.000 0.926 141 T CB 0.380 69.054 68.868 -0.323 0.000 1.183 141 T HN 0.225 nan 8.240 nan 0.000 0.557 142 S N 3.602 119.139 115.700 -0.272 0.000 2.062 142 S HA 0.494 4.964 4.470 0.000 0.000 0.163 142 S C -2.352 172.178 174.600 -0.117 0.000 1.612 142 S CA -0.942 57.141 58.200 -0.195 0.000 1.251 142 S CB 0.055 63.180 63.200 -0.124 0.000 1.174 142 S HN 0.503 nan 8.310 nan 0.000 0.428 143 P HA 0.302 nan 4.420 nan 0.000 0.276 143 P C -0.692 176.562 177.300 -0.077 0.000 1.244 143 P CA -0.428 62.617 63.100 -0.092 0.000 0.801 143 P CB 0.501 32.207 31.700 0.009 0.000 1.006 144 Y N -0.389 119.912 120.300 0.002 0.000 2.314 144 Y HA 0.219 4.769 4.550 0.000 0.000 0.334 144 Y C 0.677 176.575 175.900 -0.004 0.000 1.266 144 Y CA -0.268 57.824 58.100 -0.013 0.000 1.391 144 Y CB 0.731 39.153 38.460 -0.064 0.000 1.306 144 Y HN -0.011 nan 8.280 nan 0.000 0.558 145 V N 4.830 124.861 119.914 0.195 0.000 2.444 145 V HA 0.329 4.449 4.120 0.000 0.000 0.294 145 V C -0.348 175.810 176.094 0.107 0.000 1.022 145 V CA -1.088 61.287 62.300 0.126 0.000 0.850 145 V CB 1.247 33.124 31.823 0.089 0.000 0.992 145 V HN 0.497 nan 8.190 nan 0.000 0.426 146 L N 7.856 129.169 121.223 0.149 0.000 2.350 146 L HA 0.500 4.840 4.340 0.000 0.000 0.275 146 L C -2.047 174.959 176.870 0.228 0.000 1.099 146 L CA -1.326 53.630 54.840 0.194 0.000 0.808 146 L CB 1.633 43.834 42.059 0.237 0.000 1.149 146 L HN 0.436 nan 8.230 nan 0.000 0.442 147 P HA 0.214 nan 4.420 nan 0.000 0.285 147 P C -0.957 176.446 177.300 0.171 0.000 1.280 147 P CA -0.544 62.651 63.100 0.158 0.000 0.862 147 P CB 1.777 33.605 31.700 0.213 0.000 1.153 148 V N 2.935 122.804 119.914 -0.075 0.000 2.470 148 V HA 0.161 4.281 4.120 0.000 0.000 0.276 148 V C -1.777 174.354 176.094 0.062 0.000 1.040 148 V CA -1.360 60.864 62.300 -0.126 0.000 1.008 148 V CB 0.182 31.847 31.823 -0.263 0.000 0.990 148 V HN 0.562 nan 8.190 nan 0.000 0.477 149 P HA 0.282 nan 4.420 nan 0.000 0.282 149 P C -0.971 176.332 177.300 0.004 0.000 1.262 149 P CA -0.311 62.827 63.100 0.063 0.000 0.773 149 P CB 0.503 32.153 31.700 -0.083 0.000 0.879 150 F N 3.451 123.364 119.950 -0.061 0.000 2.335 150 F HA 0.298 4.825 4.527 0.000 0.000 0.365 150 F C 0.581 176.338 175.800 -0.073 0.000 1.122 150 F CA -0.356 57.595 58.000 -0.080 0.000 1.151 150 F CB 0.383 39.342 39.000 -0.068 0.000 1.282 150 F HN 0.053 nan 8.300 nan 0.000 0.513 151 L N 3.961 125.188 121.223 0.007 0.000 2.260 151 L HA 0.304 4.644 4.340 0.000 0.000 0.289 151 L C 0.588 177.469 176.870 0.018 0.000 1.057 151 L CA -0.508 54.319 54.840 -0.023 0.000 0.811 151 L CB 0.431 42.437 42.059 -0.089 0.000 1.184 151 L HN 0.419 nan 8.230 nan 0.000 0.429 152 N N 2.892 121.616 118.700 0.039 0.000 2.498 152 N HA 0.013 4.753 4.740 0.000 0.000 0.277 152 N C 0.857 176.422 175.510 0.092 0.000 1.208 152 N CA -0.098 53.002 53.050 0.084 0.000 1.029 152 N CB 1.093 39.650 38.487 0.117 0.000 1.403 152 N HN 0.575 nan 8.380 nan 0.000 0.500 153 V N 1.935 121.921 119.914 0.120 0.000 2.649 153 V HA 0.172 4.292 4.120 0.000 0.000 0.248 153 V C 0.996 177.200 176.094 0.184 0.000 1.054 153 V CA 0.720 63.135 62.300 0.193 0.000 1.073 153 V CB -0.363 31.578 31.823 0.197 0.000 0.699 153 V HN 0.433 nan 8.190 nan 0.000 0.463 154 L N 1.673 122.990 121.223 0.158 0.000 2.381 154 L HA 0.605 4.945 4.340 0.000 0.000 0.274 154 L C -1.120 175.870 176.870 0.201 0.000 0.988 154 L CA -0.526 54.391 54.840 0.127 0.000 0.824 154 L CB 1.781 43.851 42.059 0.018 0.000 1.263 154 L HN 0.305 nan 8.230 nan 0.000 0.410 155 N N 3.036 121.829 118.700 0.155 0.000 2.405 155 N HA 0.727 5.467 4.740 0.000 0.000 0.299 155 N C -0.031 175.561 175.510 0.136 0.000 1.075 155 N CA -0.538 52.606 53.050 0.156 0.000 0.884 155 N CB 1.816 40.399 38.487 0.160 0.000 1.194 155 N HN 0.739 nan 8.380 nan 0.000 0.491 156 G N -0.133 108.744 108.800 0.127 0.000 5.302 156 G HA2 0.478 4.438 3.960 0.000 0.000 0.223 156 G HA3 0.478 4.438 3.960 0.000 0.000 0.223 156 G C -0.092 174.848 174.900 0.067 0.000 0.832 156 G CA -0.256 44.901 45.100 0.095 0.000 0.714 156 G HN 0.736 nan 8.290 nan 0.000 0.444 157 G N -0.100 108.753 108.800 0.088 0.000 3.107 157 G HA2 0.455 4.415 3.960 0.000 0.000 0.233 157 G HA3 0.455 4.415 3.960 0.000 0.000 0.233 157 G C 1.181 176.191 174.900 0.184 0.000 1.168 157 G CA 0.655 45.834 45.100 0.132 0.000 0.801 157 G HN 0.220 nan 8.290 nan 0.000 0.605 158 S N -0.119 115.733 115.700 0.254 0.000 2.413 158 S HA -0.229 4.241 4.470 0.000 0.000 0.237 158 S C 1.764 176.524 174.600 0.267 0.000 1.044 158 S CA 1.927 60.284 58.200 0.262 0.000 1.024 158 S CB -0.687 62.684 63.200 0.286 0.000 0.829 158 S HN 0.557 nan 8.310 nan 0.000 0.475 159 H N 1.027 120.126 119.070 0.048 0.000 2.457 159 H HA 0.195 4.751 4.556 0.000 0.000 0.297 159 H C 0.826 176.177 175.328 0.038 0.000 1.092 159 H CA 0.733 56.805 56.048 0.040 0.000 1.309 159 H CB 0.034 29.822 29.762 0.043 0.000 1.382 159 H HN 0.450 nan 8.280 nan 0.000 0.535 160 A N 0.259 123.167 122.820 0.146 0.000 2.547 160 A HA 0.513 4.833 4.320 0.000 0.000 0.297 160 A C -0.119 177.489 177.584 0.040 0.000 1.056 160 A CA -0.176 51.907 52.037 0.077 0.000 0.688 160 A CB 1.263 20.310 19.000 0.078 0.000 1.282 160 A HN 0.204 nan 8.150 nan 0.000 0.400 161 G N 0.142 108.955 108.800 0.022 0.000 2.358 161 G HA2 0.650 4.610 3.960 0.000 0.000 0.273 161 G HA3 0.650 4.610 3.960 0.000 0.000 0.273 161 G C 0.293 175.184 174.900 -0.015 0.000 1.215 161 G CA 0.489 45.590 45.100 0.001 0.000 0.910 161 G HN 1.944 nan 8.290 nan 0.000 0.467 162 G N -0.145 108.633 108.800 -0.037 0.000 2.321 162 G HA2 0.558 4.518 3.960 0.000 0.000 0.298 162 G HA3 0.558 4.518 3.960 0.000 0.000 0.298 162 G C 0.309 175.156 174.900 -0.088 0.000 1.385 162 G CA 0.014 45.080 45.100 -0.057 0.000 0.856 162 G HN 1.216 nan 8.290 nan 0.000 0.584 163 A N -0.764 121.999 122.820 -0.096 0.000 2.238 163 A HA 0.499 4.819 4.320 0.000 0.000 0.208 163 A C 1.082 178.579 177.584 -0.144 0.000 1.177 163 A CA 0.588 52.552 52.037 -0.121 0.000 0.804 163 A CB -0.267 18.679 19.000 -0.090 0.000 0.823 163 A HN 1.185 nan 8.150 nan 0.000 0.482 164 L N -0.219 120.938 121.223 -0.110 0.000 2.410 164 L HA 0.434 4.774 4.340 0.000 0.000 0.273 164 L C 1.244 178.060 176.870 -0.090 0.000 1.152 164 L CA 0.479 55.279 54.840 -0.066 0.000 0.855 164 L CB 0.956 43.014 42.059 -0.002 0.000 1.129 164 L HN 0.207 nan 8.230 nan 0.000 0.463 165 A N 5.463 128.234 122.820 -0.081 0.000 1.862 165 A HA 0.186 4.506 4.320 0.000 0.000 0.211 165 A C 0.933 178.603 177.584 0.143 0.000 1.220 165 A CA 0.188 52.189 52.037 -0.059 0.000 0.616 165 A CB -0.580 18.280 19.000 -0.234 0.000 0.878 165 A HN 0.607 nan 8.150 nan 0.000 0.453 166 L N 0.325 121.594 121.223 0.077 0.000 2.506 166 L HA -0.063 4.277 4.340 0.000 0.000 0.281 166 L C 1.590 178.427 176.870 -0.055 0.000 1.228 166 L CA 0.253 55.092 54.840 -0.002 0.000 0.850 166 L CB 0.579 42.521 42.059 -0.195 0.000 1.110 166 L HN 0.635 nan 8.230 nan 0.000 0.496 167 Q N 1.414 121.146 119.800 -0.112 0.000 2.339 167 Q HA 0.075 4.416 4.340 0.000 0.000 0.205 167 Q C -0.566 175.315 176.000 -0.199 0.000 0.925 167 Q CA 0.769 56.502 55.803 -0.118 0.000 0.898 167 Q CB 0.589 29.239 28.738 -0.145 0.000 1.013 167 Q HN 0.643 nan 8.270 nan 0.000 0.504 168 E N -0.420 119.569 120.200 -0.351 0.000 2.311 168 E HA 0.254 4.604 4.350 0.000 0.000 0.281 168 E C -1.610 174.721 176.600 -0.448 0.000 0.905 168 E CA -0.410 55.833 56.400 -0.261 0.000 0.778 168 E CB 1.399 31.000 29.700 -0.166 0.000 1.240 168 E HN 0.012 nan 8.360 nan 0.000 0.410 169 F N 2.519 122.449 119.950 -0.033 0.000 2.325 169 F HA 0.410 4.937 4.527 0.000 0.000 0.369 169 F C 0.048 175.838 175.800 -0.017 0.000 1.095 169 F CA -0.445 57.527 58.000 -0.045 0.000 1.082 169 F CB 0.850 39.811 39.000 -0.064 0.000 1.289 169 F HN 0.228 nan 8.300 nan 0.000 0.462 170 M N 4.927 124.598 119.600 0.118 0.000 2.363 170 M HA 0.548 5.028 4.480 0.000 0.000 0.343 170 M C -0.205 176.121 176.300 0.044 0.000 1.165 170 M CA -0.761 54.597 55.300 0.098 0.000 1.046 170 M CB 1.834 34.524 32.600 0.151 0.000 1.648 170 M HN 0.486 nan 8.290 nan 0.000 0.452 171 I N 0.015 120.576 120.570 -0.016 0.000 2.498 171 I HA 0.892 5.062 4.170 0.000 0.000 0.301 171 I C -0.670 175.293 176.117 -0.256 0.000 0.984 171 I CA -0.752 60.489 61.300 -0.100 0.000 1.204 171 I CB 1.742 39.698 38.000 -0.074 0.000 1.362 171 I HN 0.692 nan 8.210 nan 0.000 0.471 172 A N 6.285 128.882 122.820 -0.372 0.000 2.410 172 A HA 0.625 4.945 4.320 0.000 0.000 0.289 172 A C -2.568 174.765 177.584 -0.419 0.000 1.200 172 A CA -1.406 50.247 52.037 -0.640 0.000 0.751 172 A CB 0.691 19.006 19.000 -1.142 0.000 1.161 172 A HN 0.645 nan 8.150 nan 0.000 0.459 173 P HA 0.061 nan 4.420 nan 0.000 0.225 173 P C 0.899 178.157 177.300 -0.070 0.000 1.813 173 P CA 0.149 63.135 63.100 -0.190 0.000 1.013 173 P CB -0.274 31.299 31.700 -0.212 0.000 1.961 174 T N -2.691 111.790 114.554 -0.121 0.000 3.085 174 T HA 0.016 4.366 4.350 0.000 0.000 0.263 174 T C 1.927 176.697 174.700 0.116 0.000 1.127 174 T CA 1.044 63.122 62.100 -0.036 0.000 1.103 174 T CB -0.612 68.158 68.868 -0.163 0.000 0.921 174 T HN 0.184 nan 8.240 nan 0.000 0.510 175 G N 1.195 110.032 108.800 0.062 0.000 2.551 175 G HA2 0.421 4.381 3.960 0.000 0.000 0.216 175 G HA3 0.421 4.381 3.960 0.000 0.000 0.216 175 G C 0.801 175.749 174.900 0.080 0.000 1.137 175 G CA 0.100 45.243 45.100 0.071 0.000 0.798 175 G HN 0.841 nan 8.290 nan 0.000 0.536 176 A N 0.100 122.950 122.820 0.050 0.000 2.521 176 A HA 0.394 4.714 4.320 0.000 0.000 0.237 176 A C 1.288 178.821 177.584 -0.085 0.000 1.087 176 A CA 0.316 52.289 52.037 -0.106 0.000 0.777 176 A CB 0.427 19.241 19.000 -0.312 0.000 1.035 176 A HN 0.185 nan 8.150 nan 0.000 0.510 177 K N -0.403 119.873 120.400 -0.207 0.000 2.373 177 K HA 0.128 4.448 4.320 0.000 0.000 0.200 177 K C 0.330 176.791 176.600 -0.232 0.000 1.054 177 K CA 1.059 57.285 56.287 -0.103 0.000 1.065 177 K CB 0.372 32.858 32.500 -0.023 0.000 0.886 177 K HN 0.960 nan 8.250 nan 0.000 0.546 178 T N -3.611 110.603 114.554 -0.566 0.000 2.843 178 T HA 0.317 4.667 4.350 0.000 0.000 0.302 178 T C 0.408 174.588 174.700 -0.866 0.000 1.232 178 T CA -0.801 61.002 62.100 -0.494 0.000 1.009 178 T CB 0.795 69.556 68.868 -0.178 0.000 1.254 178 T HN -0.102 nan 8.240 nan 0.000 0.504 179 F N 1.788 121.434 119.950 -0.506 0.000 2.113 179 F HA 0.194 4.721 4.527 0.000 0.000 0.297 179 F C 2.621 178.290 175.800 -0.218 0.000 1.103 179 F CA 2.032 59.871 58.000 -0.268 0.000 1.248 179 F CB -0.817 38.221 39.000 0.063 0.000 0.999 179 F HN 0.811 nan 8.300 nan 0.000 0.475 180 A N -0.336 122.554 122.820 0.117 0.000 1.978 180 A HA -0.239 4.081 4.320 0.000 0.000 0.220 180 A C 2.264 179.784 177.584 -0.107 0.000 1.170 180 A CA 1.871 53.941 52.037 0.053 0.000 0.636 180 A CB -0.935 18.096 19.000 0.052 0.000 0.810 180 A HN 0.569 nan 8.150 nan 0.000 0.448 181 E N -0.256 119.820 120.200 -0.207 0.000 2.047 181 E HA -0.092 4.258 4.350 0.000 0.000 0.191 181 E C 2.240 178.663 176.600 -0.296 0.000 0.987 181 E CA 0.871 57.136 56.400 -0.226 0.000 0.799 181 E CB -0.215 29.341 29.700 -0.239 0.000 0.752 181 E HN 0.537 nan 8.360 nan 0.000 0.449 182 A N 1.305 123.861 122.820 -0.440 0.000 1.902 182 A HA -0.184 4.136 4.320 0.000 0.000 0.217 182 A C 2.121 179.485 177.584 -0.367 0.000 1.181 182 A CA 1.307 53.103 52.037 -0.403 0.000 0.623 182 A CB -0.616 18.143 19.000 -0.402 0.000 0.818 182 A HN 0.369 nan 8.150 nan 0.000 0.443 183 L N -0.099 120.874 121.223 -0.417 0.000 2.056 183 L HA -0.082 4.258 4.340 0.000 0.000 0.207 183 L C 2.353 179.127 176.870 -0.161 0.000 1.078 183 L CA 2.331 57.005 54.840 -0.276 0.000 0.749 183 L CB -0.826 41.113 42.059 -0.199 0.000 0.901 183 L HN 0.460 nan 8.230 nan 0.000 0.433 184 R N -0.321 120.093 120.500 -0.142 0.000 2.081 184 R HA -0.158 4.182 4.340 0.000 0.000 0.235 184 R C 2.354 178.573 176.300 -0.135 0.000 1.131 184 R CA 2.044 58.091 56.100 -0.088 0.000 0.960 184 R CB -0.372 29.894 30.300 -0.057 0.000 0.856 184 R HN 0.483 nan 8.270 nan 0.000 0.436 185 I N -0.020 120.387 120.570 -0.271 0.000 2.163 185 I HA -0.218 3.952 4.170 0.000 0.000 0.243 185 I C 2.464 178.414 176.117 -0.279 0.000 1.085 185 I CA 1.590 62.593 61.300 -0.495 0.000 1.347 185 I CB -0.705 36.906 38.000 -0.648 0.000 1.044 185 I HN 0.410 nan 8.210 nan 0.000 0.408 186 G N 0.256 108.933 108.800 -0.206 0.000 2.442 186 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 186 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 186 G C 1.720 176.601 174.900 -0.032 0.000 1.141 186 G CA 1.067 46.094 45.100 -0.121 0.000 0.763 186 G HN 0.448 nan 8.290 nan 0.000 0.554 187 S N 0.647 116.338 115.700 -0.015 0.000 2.382 187 S HA -0.086 4.385 4.470 0.000 0.000 0.228 187 S C 1.994 176.713 174.600 0.199 0.000 1.027 187 S CA 1.394 59.641 58.200 0.079 0.000 0.991 187 S CB -0.215 63.078 63.200 0.156 0.000 0.823 187 S HN 0.597 nan 8.310 nan 0.000 0.469 188 E N 0.778 121.071 120.200 0.155 0.000 2.028 188 E HA -0.091 4.259 4.350 0.000 0.000 0.191 188 E C 2.191 178.878 176.600 0.145 0.000 0.988 188 E CA 1.235 57.748 56.400 0.189 0.000 0.799 188 E CB -0.259 29.558 29.700 0.196 0.000 0.755 188 E HN 0.270 nan 8.360 nan 0.000 0.447 189 V N 0.879 120.847 119.914 0.090 0.000 2.332 189 V HA -0.287 3.833 4.120 0.000 0.000 0.248 189 V C 2.068 178.185 176.094 0.040 0.000 1.055 189 V CA 1.963 64.303 62.300 0.067 0.000 1.038 189 V CB -0.661 31.182 31.823 0.033 0.000 0.651 189 V HN 0.326 nan 8.190 nan 0.000 0.450 190 Y N 1.399 121.647 120.300 -0.087 0.000 2.053 190 Y HA -0.350 4.200 4.550 0.000 0.000 0.277 190 Y C 2.613 178.410 175.900 -0.172 0.000 1.159 190 Y CA 2.357 60.357 58.100 -0.167 0.000 1.125 190 Y CB -0.782 37.511 38.460 -0.278 0.000 0.969 190 Y HN 0.416 nan 8.280 nan 0.000 0.492 191 H N -0.591 118.430 119.070 -0.082 0.000 2.387 191 H HA -0.165 4.391 4.556 0.000 0.000 0.299 191 H C 2.200 177.444 175.328 -0.140 0.000 1.099 191 H CA 1.510 57.472 56.048 -0.143 0.000 1.315 191 H CB -0.244 29.517 29.762 -0.002 0.000 1.380 191 H HN 0.370 nan 8.280 nan 0.000 0.513 192 N N 0.438 119.152 118.700 0.023 0.000 2.104 192 N HA -0.145 4.595 4.740 0.000 0.000 0.190 192 N C 1.951 177.426 175.510 -0.058 0.000 1.024 192 N CA 0.909 53.958 53.050 -0.002 0.000 0.853 192 N CB -0.254 38.246 38.487 0.023 0.000 1.008 192 N HN 0.205 nan 8.380 nan 0.000 0.424 193 L N 2.135 123.289 121.223 -0.115 0.000 2.017 193 L HA -0.139 4.201 4.340 0.000 0.000 0.208 193 L C 2.257 179.022 176.870 -0.175 0.000 1.073 193 L CA 1.802 56.556 54.840 -0.142 0.000 0.745 193 L CB -0.800 41.160 42.059 -0.164 0.000 0.894 193 L HN -0.017 nan 8.230 nan 0.000 0.432 194 K N -1.003 119.215 120.400 -0.304 0.000 2.074 194 K HA -0.176 4.144 4.320 0.000 0.000 0.209 194 K C 2.009 178.552 176.600 -0.095 0.000 1.048 194 K CA 1.901 58.049 56.287 -0.231 0.000 0.926 194 K CB -0.138 32.196 32.500 -0.276 0.000 0.713 194 K HN 0.458 nan 8.250 nan 0.000 0.444 195 S N 0.678 116.335 115.700 -0.071 0.000 2.335 195 S HA -0.076 4.394 4.470 0.000 0.000 0.217 195 S C 1.834 176.419 174.600 -0.026 0.000 1.032 195 S CA 1.317 59.497 58.200 -0.034 0.000 0.985 195 S CB -0.359 62.827 63.200 -0.023 0.000 0.896 195 S HN 0.223 nan 8.310 nan 0.000 0.445 196 L N 1.775 122.982 121.223 -0.027 0.000 2.127 196 L HA -0.142 4.198 4.340 0.000 0.000 0.211 196 L C 2.977 179.857 176.870 0.017 0.000 1.089 196 L CA 1.550 56.380 54.840 -0.017 0.000 0.757 196 L CB -1.490 40.558 42.059 -0.018 0.000 0.899 196 L HN 0.498 nan 8.230 nan 0.000 0.434 197 T N -1.424 113.155 114.554 0.041 0.000 2.698 197 T HA -0.184 4.166 4.350 0.000 0.000 0.260 197 T C 1.874 176.648 174.700 0.123 0.000 1.044 197 T CA 1.093 63.280 62.100 0.145 0.000 1.149 197 T CB -0.208 68.710 68.868 0.083 0.000 0.864 197 T HN 0.218 nan 8.240 nan 0.000 0.419 198 K N 0.659 121.086 120.400 0.047 0.000 2.360 198 K HA -0.015 4.305 4.320 0.000 0.000 0.201 198 K C 2.319 178.925 176.600 0.010 0.000 1.046 198 K CA 1.011 57.318 56.287 0.033 0.000 0.940 198 K CB -0.042 32.464 32.500 0.010 0.000 0.748 198 K HN 0.411 nan 8.250 nan 0.000 0.465 199 K N 0.729 121.121 120.400 -0.015 0.000 2.019 199 K HA 0.010 4.330 4.320 0.000 0.000 0.209 199 K C 1.970 178.500 176.600 -0.117 0.000 1.032 199 K CA 0.706 56.961 56.287 -0.054 0.000 0.947 199 K CB 0.169 32.634 32.500 -0.059 0.000 0.757 199 K HN -0.056 nan 8.250 nan 0.000 0.444 200 R N -0.755 119.616 120.500 -0.214 0.000 2.096 200 R HA -0.139 4.201 4.340 0.000 0.000 0.235 200 R C 2.010 177.927 176.300 -0.638 0.000 1.127 200 R CA 1.555 57.366 56.100 -0.482 0.000 0.968 200 R CB -0.241 29.612 30.300 -0.746 0.000 0.861 200 R HN 0.299 nan 8.270 nan 0.000 0.440 201 Y N -0.646 119.636 120.300 -0.030 0.000 2.441 201 Y HA 0.333 4.883 4.550 0.000 0.000 0.288 201 Y C 1.209 177.096 175.900 -0.021 0.000 1.118 201 Y CA 0.568 58.652 58.100 -0.027 0.000 1.215 201 Y CB 0.598 39.038 38.460 -0.033 0.000 1.118 201 Y HN 0.210 nan 8.280 nan 0.000 0.547 202 G N -1.166 107.694 108.800 0.099 0.000 2.316 202 G HA2 0.285 4.245 3.960 0.000 0.000 0.468 202 G HA3 0.285 4.245 3.960 0.000 0.000 0.468 202 G C 0.476 175.405 174.900 0.048 0.000 1.523 202 G CA -0.473 44.661 45.100 0.055 0.000 0.972 202 G HN 0.311 nan 8.290 nan 0.000 0.667 203 A N 0.631 123.468 122.820 0.028 0.000 1.927 203 A HA -0.034 4.286 4.320 0.000 0.000 0.220 203 A C 2.911 180.511 177.584 0.027 0.000 1.185 203 A CA 3.782 55.832 52.037 0.022 0.000 0.639 203 A CB -0.968 18.041 19.000 0.015 0.000 0.820 203 A HN 2.357 nan 8.150 nan 0.000 0.451 204 S N 0.188 115.905 115.700 0.028 0.000 2.368 204 S HA 0.004 4.474 4.470 0.000 0.000 0.225 204 S C 2.015 176.631 174.600 0.026 0.000 1.030 204 S CA 1.368 59.583 58.200 0.025 0.000 0.999 204 S CB -0.875 62.338 63.200 0.022 0.000 0.844 204 S HN 1.188 nan 8.310 nan 0.000 0.459 205 A N 1.283 124.127 122.820 0.039 0.000 2.234 205 A HA 0.236 4.556 4.320 0.000 0.000 0.216 205 A C 2.053 179.649 177.584 0.018 0.000 1.167 205 A CA 1.216 53.269 52.037 0.028 0.000 0.698 205 A CB -1.316 17.732 19.000 0.080 0.000 0.779 205 A HN 0.713 nan 8.150 nan 0.000 0.475 206 G N -0.720 108.093 108.800 0.022 0.000 2.939 206 G HA2 0.059 4.019 3.960 0.000 0.000 0.210 206 G HA3 0.059 4.019 3.960 0.000 0.000 0.210 206 G C 0.443 175.357 174.900 0.023 0.000 1.160 206 G CA -0.294 44.813 45.100 0.011 0.000 0.770 206 G HN 0.626 nan 8.290 nan 0.000 0.543 207 N N 0.085 118.801 118.700 0.027 0.000 2.479 207 N HA 0.348 5.088 4.740 0.000 0.000 0.257 207 N C 0.425 175.964 175.510 0.048 0.000 1.232 207 N CA -0.229 52.843 53.050 0.036 0.000 0.920 207 N CB 1.808 40.312 38.487 0.028 0.000 1.105 207 N HN 0.120 nan 8.380 nan 0.000 0.444 208 V N -0.497 119.455 119.914 0.064 0.000 3.336 208 V HA 0.829 4.949 4.120 0.000 0.000 0.314 208 V C 0.788 176.920 176.094 0.064 0.000 1.088 208 V CA -0.513 61.835 62.300 0.080 0.000 1.033 208 V CB 0.929 32.818 31.823 0.111 0.000 1.181 208 V HN 0.604 nan 8.190 nan 0.000 0.449 209 G N -0.701 108.144 108.800 0.076 0.000 2.753 209 G HA2 0.411 4.371 3.960 0.000 0.000 0.285 209 G HA3 0.411 4.371 3.960 0.000 0.000 0.285 209 G C -0.089 174.846 174.900 0.058 0.000 1.344 209 G CA -0.058 45.086 45.100 0.072 0.000 1.050 209 G HN 0.707 nan 8.290 nan 0.000 0.532 210 D N -0.300 120.121 120.400 0.035 0.000 2.221 210 D HA -0.061 4.579 4.640 0.000 0.000 0.204 210 D C 1.601 177.913 176.300 0.020 0.000 0.982 210 D CA 1.080 55.066 54.000 -0.024 0.000 0.857 210 D CB 0.322 41.013 40.800 -0.181 0.000 0.934 210 D HN 0.586 nan 8.370 nan 0.000 0.475 211 E N -0.946 119.309 120.200 0.092 0.000 2.558 211 E HA 0.315 4.665 4.350 0.000 0.000 0.205 211 E C 0.790 177.439 176.600 0.081 0.000 1.006 211 E CA 0.037 56.520 56.400 0.139 0.000 0.961 211 E CB 0.906 30.770 29.700 0.274 0.000 1.044 211 E HN 0.161 nan 8.360 nan 0.000 0.465 212 G N 1.533 110.371 108.800 0.064 0.000 2.147 212 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 212 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 212 G C 0.511 175.466 174.900 0.092 0.000 1.005 212 G CA -0.050 45.077 45.100 0.045 0.000 0.713 212 G HN 0.460 nan 8.290 nan 0.000 0.515 213 G N -1.165 107.710 108.800 0.126 0.000 2.562 213 G HA2 0.727 4.687 3.960 0.000 0.000 0.275 213 G HA3 0.727 4.687 3.960 0.000 0.000 0.275 213 G C 0.511 175.510 174.900 0.164 0.000 1.196 213 G CA 0.142 45.349 45.100 0.179 0.000 0.908 213 G HN 1.518 nan 8.290 nan 0.000 0.524 214 V N -2.033 117.966 119.914 0.142 0.000 2.607 214 V HA 0.706 4.826 4.120 0.000 0.000 0.289 214 V C 0.544 176.657 176.094 0.031 0.000 1.053 214 V CA -0.438 61.899 62.300 0.061 0.000 0.996 214 V CB 1.237 33.058 31.823 -0.003 0.000 0.995 214 V HN 1.167 nan 8.190 nan 0.000 0.476 215 A N 5.019 127.842 122.820 0.006 0.000 3.165 215 A HA 0.653 4.973 4.320 0.000 0.000 0.331 215 A C -1.893 175.646 177.584 -0.075 0.000 1.034 215 A CA -1.411 50.616 52.037 -0.017 0.000 0.906 215 A CB -0.352 18.654 19.000 0.010 0.000 1.054 215 A HN 0.813 nan 8.150 nan 0.000 0.484 216 P HA 0.019 nan 4.420 nan 0.000 0.272 216 P C -0.402 176.731 177.300 -0.278 0.000 1.230 216 P CA -0.145 62.778 63.100 -0.296 0.000 0.788 216 P CB 0.612 31.986 31.700 -0.543 0.000 0.949 217 N N 1.523 120.063 118.700 -0.267 0.000 3.298 217 N HA 0.161 4.901 4.740 0.000 0.000 0.292 217 N C 0.394 175.772 175.510 -0.221 0.000 1.271 217 N CA -0.403 52.545 53.050 -0.171 0.000 1.184 217 N CB -0.307 38.129 38.487 -0.085 0.000 1.452 217 N HN 0.331 nan 8.380 nan 0.000 0.534 218 I N 0.392 120.789 120.570 -0.289 0.000 3.418 218 I HA -0.025 4.145 4.170 0.000 0.000 0.279 218 I C 1.353 177.394 176.117 -0.127 0.000 1.143 218 I CA 0.077 61.226 61.300 -0.253 0.000 0.983 218 I CB 0.838 38.661 38.000 -0.295 0.000 1.558 218 I HN 0.426 nan 8.210 nan 0.000 0.766 219 Q N -0.197 119.554 119.800 -0.081 0.000 2.462 219 Q HA 0.088 4.428 4.340 0.000 0.000 0.194 219 Q C 0.279 176.254 176.000 -0.043 0.000 0.694 219 Q CA 0.131 55.901 55.803 -0.056 0.000 0.873 219 Q CB 0.740 29.458 28.738 -0.033 0.000 1.261 219 Q HN 0.861 nan 8.270 nan 0.000 0.531 220 T N -1.655 112.884 114.554 -0.026 0.000 2.816 220 T HA 0.515 4.865 4.350 0.000 0.000 0.282 220 T C 1.048 175.750 174.700 0.003 0.000 0.993 220 T CA 0.060 62.158 62.100 -0.003 0.000 0.994 220 T CB 1.333 70.207 68.868 0.010 0.000 1.025 220 T HN 0.212 nan 8.240 nan 0.000 0.529 221 A N 0.694 123.546 122.820 0.053 0.000 1.854 221 A HA 0.035 4.355 4.320 0.000 0.000 0.214 221 A C 2.163 179.718 177.584 -0.048 0.000 1.192 221 A CA 1.420 53.515 52.037 0.097 0.000 0.611 221 A CB -1.214 17.907 19.000 0.202 0.000 0.832 221 A HN 0.923 nan 8.150 nan 0.000 0.442 222 E N 0.106 120.325 120.200 0.031 0.000 2.113 222 E HA -0.293 4.057 4.350 0.000 0.000 0.210 222 E C 1.802 178.386 176.600 -0.026 0.000 1.040 222 E CA 1.915 58.356 56.400 0.068 0.000 0.847 222 E CB -0.425 29.356 29.700 0.136 0.000 0.755 222 E HN 0.799 nan 8.360 nan 0.000 0.459 223 E N -0.381 119.795 120.200 -0.041 0.000 2.097 223 E HA -0.231 4.120 4.350 0.000 0.000 0.196 223 E C 1.883 178.395 176.600 -0.146 0.000 1.000 223 E CA 1.393 57.766 56.400 -0.044 0.000 0.804 223 E CB -0.141 29.539 29.700 -0.033 0.000 0.740 223 E HN 0.323 nan 8.360 nan 0.000 0.454 224 A N 0.083 122.709 122.820 -0.324 0.000 1.975 224 A HA 0.020 4.340 4.320 0.000 0.000 0.215 224 A C 2.082 179.309 177.584 -0.596 0.000 1.170 224 A CA 0.323 52.032 52.037 -0.548 0.000 0.656 224 A CB -0.243 18.167 19.000 -0.983 0.000 0.821 224 A HN 0.258 nan 8.150 nan 0.000 0.449 225 L N -0.468 120.406 121.223 -0.581 0.000 2.056 225 L HA -0.147 4.193 4.340 0.000 0.000 0.207 225 L C 1.823 178.427 176.870 -0.443 0.000 1.078 225 L CA 1.393 55.845 54.840 -0.646 0.000 0.749 225 L CB -0.501 40.999 42.059 -0.931 0.000 0.901 225 L HN 0.317 nan 8.230 nan 0.000 0.433 226 D N -0.165 120.100 120.400 -0.225 0.000 2.218 226 D HA -0.167 4.473 4.640 0.000 0.000 0.204 226 D C 2.028 178.304 176.300 -0.040 0.000 0.976 226 D CA 0.853 54.846 54.000 -0.013 0.000 0.853 226 D CB 0.126 40.956 40.800 0.051 0.000 0.939 226 D HN 0.119 nan 8.370 nan 0.000 0.481 227 L N 0.740 121.906 121.223 -0.094 0.000 2.109 227 L HA 0.005 4.345 4.340 0.000 0.000 0.207 227 L C 2.100 178.926 176.870 -0.074 0.000 1.086 227 L CA 1.096 55.901 54.840 -0.058 0.000 0.760 227 L CB -0.545 41.481 42.059 -0.056 0.000 0.910 227 L HN 0.002 nan 8.230 nan 0.000 0.437 228 I N -2.043 118.452 120.570 -0.125 0.000 2.353 228 I HA -0.226 3.944 4.170 0.000 0.000 0.248 228 I C 2.298 178.390 176.117 -0.042 0.000 1.119 228 I CA 0.600 61.849 61.300 -0.086 0.000 1.417 228 I CB -0.329 37.606 38.000 -0.108 0.000 1.078 228 I HN 0.018 nan 8.210 nan 0.000 0.421 229 V N 1.193 121.087 119.914 -0.034 0.000 2.220 229 V HA -0.335 3.785 4.120 0.000 0.000 0.246 229 V C 2.157 178.262 176.094 0.018 0.000 1.049 229 V CA 2.288 64.602 62.300 0.023 0.000 1.003 229 V CB -0.720 31.157 31.823 0.091 0.000 0.634 229 V HN 0.373 nan 8.190 nan 0.000 0.444 230 D N 0.579 120.986 120.400 0.012 0.000 2.204 230 D HA -0.256 4.384 4.640 0.000 0.000 0.189 230 D C 2.111 178.411 176.300 0.001 0.000 1.006 230 D CA 2.164 56.167 54.000 0.005 0.000 0.855 230 D CB -0.615 40.185 40.800 -0.001 0.000 0.946 230 D HN 0.475 nan 8.370 nan 0.000 0.448 231 A N 0.279 123.096 122.820 -0.005 0.000 1.969 231 A HA -0.102 4.218 4.320 0.000 0.000 0.218 231 A C 2.382 179.977 177.584 0.019 0.000 1.169 231 A CA 0.801 52.838 52.037 -0.001 0.000 0.635 231 A CB -0.608 18.383 19.000 -0.015 0.000 0.810 231 A HN 0.262 nan 8.150 nan 0.000 0.445 232 I N -0.789 119.793 120.570 0.019 0.000 2.394 232 I HA -0.250 3.920 4.170 0.000 0.000 0.251 232 I C 2.380 178.519 176.117 0.037 0.000 1.136 232 I CA 1.425 62.749 61.300 0.040 0.000 1.425 232 I CB -0.355 37.665 38.000 0.033 0.000 1.079 232 I HN 0.342 nan 8.210 nan 0.000 0.425 233 K N 1.134 121.546 120.400 0.020 0.000 2.007 233 K HA -0.029 4.291 4.320 0.000 0.000 0.206 233 K C 2.372 178.968 176.600 -0.008 0.000 1.047 233 K CA 1.213 57.503 56.287 0.006 0.000 0.937 233 K CB -0.299 32.204 32.500 0.006 0.000 0.718 233 K HN 0.208 nan 8.250 nan 0.000 0.438 234 A N 1.951 124.770 122.820 -0.003 0.000 1.894 234 A HA -0.313 4.007 4.320 0.000 0.000 0.220 234 A C 2.409 179.985 177.584 -0.013 0.000 1.237 234 A CA 2.621 54.653 52.037 -0.008 0.000 0.660 234 A CB -1.256 17.742 19.000 -0.002 0.000 0.835 234 A HN 0.406 nan 8.150 nan 0.000 0.461 235 A N -2.093 120.733 122.820 0.011 0.000 2.076 235 A HA 0.284 4.604 4.320 0.000 0.000 0.220 235 A C 2.162 179.658 177.584 -0.148 0.000 1.160 235 A CA 1.664 53.718 52.037 0.028 0.000 0.653 235 A CB -1.277 17.840 19.000 0.195 0.000 0.801 235 A HN 2.351 nan 8.150 nan 0.000 0.455 236 G N -2.119 106.584 108.800 -0.162 0.000 2.160 236 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 236 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 236 G C 0.242 174.896 174.900 -0.411 0.000 1.022 236 G CA 0.475 45.418 45.100 -0.262 0.000 0.741 236 G HN 0.733 nan 8.290 nan 0.000 0.508 237 H N -0.287 118.777 119.070 -0.009 0.000 2.581 237 H HA 0.164 4.720 4.556 0.000 0.000 0.275 237 H C 0.563 175.884 175.328 -0.012 0.000 1.126 237 H CA -0.237 55.802 56.048 -0.014 0.000 1.097 237 H CB 0.548 30.297 29.762 -0.021 0.000 1.626 237 H HN 0.390 nan 8.280 nan 0.000 0.565 238 D N 0.990 121.426 120.400 0.061 0.000 2.662 238 D HA -0.031 4.609 4.640 0.000 0.000 0.233 238 D C 1.538 177.862 176.300 0.040 0.000 1.129 238 D CA 1.944 55.968 54.000 0.041 0.000 0.851 238 D CB 0.402 41.211 40.800 0.015 0.000 1.152 238 D HN 0.700 nan 8.370 nan 0.000 0.507 239 G N 4.186 113.008 108.800 0.037 0.000 2.268 239 G HA2 -0.324 3.636 3.960 0.000 0.000 0.240 239 G HA3 -0.324 3.636 3.960 0.000 0.000 0.240 239 G C 1.266 176.184 174.900 0.030 0.000 1.010 239 G CA 0.472 45.591 45.100 0.032 0.000 0.618 239 G HN 0.557 nan 8.290 nan 0.000 0.516 240 K N -0.115 120.311 120.400 0.042 0.000 2.361 240 K HA 0.346 4.666 4.320 0.000 0.000 0.196 240 K C 0.421 177.012 176.600 -0.014 0.000 1.039 240 K CA 0.815 57.120 56.287 0.030 0.000 1.001 240 K CB 0.847 33.380 32.500 0.055 0.000 0.795 240 K HN 0.335 nan 8.250 nan 0.000 0.495 241 V N 2.740 122.644 119.914 -0.016 0.000 2.487 241 V HA 0.220 4.340 4.120 0.000 0.000 0.298 241 V C -0.276 175.778 176.094 -0.068 0.000 1.028 241 V CA -1.032 61.227 62.300 -0.068 0.000 0.860 241 V CB 1.757 33.544 31.823 -0.059 0.000 0.991 241 V HN -0.031 nan 8.190 nan 0.000 0.427 242 K N 4.096 124.419 120.400 -0.129 0.000 2.123 242 K HA 0.699 5.019 4.320 0.000 0.000 0.248 242 K C -0.578 175.947 176.600 -0.125 0.000 0.969 242 K CA -0.575 55.640 56.287 -0.119 0.000 0.882 242 K CB 2.332 34.727 32.500 -0.175 0.000 1.080 242 K HN 0.507 nan 8.250 nan 0.000 0.441 243 I N -0.213 120.326 120.570 -0.053 0.000 2.750 243 I HA 0.530 4.700 4.170 0.000 0.000 0.308 243 I C 0.418 176.546 176.117 0.018 0.000 1.016 243 I CA -0.972 60.317 61.300 -0.020 0.000 1.098 243 I CB 2.238 40.241 38.000 0.005 0.000 1.279 243 I HN 0.557 nan 8.210 nan 0.000 0.454 244 G N 4.634 113.469 108.800 0.057 0.000 2.701 244 G HA2 0.699 4.659 3.960 0.000 0.000 0.300 244 G HA3 0.699 4.659 3.960 0.000 0.000 0.300 244 G C -1.396 173.500 174.900 -0.006 0.000 1.410 244 G CA -0.440 44.718 45.100 0.097 0.000 1.014 244 G HN 0.373 nan 8.290 nan 0.000 0.509 245 L N 1.157 122.315 121.223 -0.108 0.000 2.342 245 L HA 0.557 4.897 4.340 0.000 0.000 0.271 245 L C -1.172 175.534 176.870 -0.273 0.000 1.008 245 L CA -0.952 53.727 54.840 -0.268 0.000 0.818 245 L CB 2.608 44.466 42.059 -0.334 0.000 1.296 245 L HN 0.446 nan 8.230 nan 0.000 0.427 246 D N 0.596 120.796 120.400 -0.332 0.000 2.375 246 D HA 0.243 4.883 4.640 0.000 0.000 0.259 246 D C 0.370 176.480 176.300 -0.316 0.000 1.235 246 D CA -0.425 53.409 54.000 -0.278 0.000 0.924 246 D CB 1.264 41.935 40.800 -0.215 0.000 1.143 246 D HN 0.445 nan 8.370 nan 0.000 0.529 247 C N 2.578 121.690 119.300 -0.314 0.000 2.450 247 C HA 0.278 4.738 4.460 0.000 0.000 0.279 247 C C 1.639 176.560 174.990 -0.115 0.000 1.335 247 C CA 0.576 59.462 59.018 -0.220 0.000 1.749 247 C CB -1.214 26.352 27.740 -0.290 0.000 1.963 247 C HN 0.890 nan 8.230 nan 0.000 0.501 248 A N 1.188 123.900 122.820 -0.181 0.000 2.610 248 A HA -0.212 4.108 4.320 0.000 0.000 0.299 248 A C 1.571 179.001 177.584 -0.257 0.000 1.487 248 A CA 0.917 52.861 52.037 -0.155 0.000 0.743 248 A CB -1.854 17.087 19.000 -0.098 0.000 1.070 248 A HN 1.068 nan 8.150 nan 0.000 0.439 249 S N -0.835 114.630 115.700 -0.392 0.000 2.474 249 S HA -0.080 4.390 4.470 0.000 0.000 0.235 249 S C 1.758 176.006 174.600 -0.586 0.000 0.997 249 S CA 1.384 59.129 58.200 -0.759 0.000 0.949 249 S CB -0.407 62.410 63.200 -0.640 0.000 0.766 249 S HN 1.099 nan 8.310 nan 0.000 0.517 250 S N 2.209 117.717 115.700 -0.320 0.000 2.387 250 S HA -0.122 4.348 4.470 0.000 0.000 0.230 250 S C 1.800 176.229 174.600 -0.285 0.000 1.035 250 S CA 1.399 59.470 58.200 -0.215 0.000 1.014 250 S CB -0.417 62.704 63.200 -0.131 0.000 0.836 250 S HN 0.582 nan 8.310 nan 0.000 0.466 251 E N 0.813 120.757 120.200 -0.427 0.000 2.265 251 E HA -0.102 4.249 4.350 0.000 0.000 0.196 251 E C 0.830 176.858 176.600 -0.954 0.000 0.996 251 E CA 0.771 56.832 56.400 -0.566 0.000 0.832 251 E CB -0.190 29.197 29.700 -0.522 0.000 0.756 251 E HN 0.866 nan 8.360 nan 0.000 0.491 252 F N -2.378 117.118 119.950 -0.758 0.000 2.815 252 F HA 0.351 4.878 4.527 0.000 0.000 0.335 252 F C -0.143 175.447 175.800 -0.351 0.000 1.179 252 F CA -1.319 56.247 58.000 -0.724 0.000 1.204 252 F CB -0.322 38.337 39.000 -0.568 0.000 1.050 252 F HN -0.295 nan 8.300 nan 0.000 0.510 253 F N 3.857 123.476 119.950 -0.551 0.000 2.404 253 F HA 0.686 5.213 4.527 0.000 0.000 0.358 253 F C -0.409 175.121 175.800 -0.450 0.000 1.120 253 F CA -1.049 56.571 58.000 -0.634 0.000 1.144 253 F CB 0.426 39.083 39.000 -0.572 0.000 1.133 253 F HN 0.078 nan 8.300 nan 0.000 0.495 254 K N 4.263 124.109 120.400 -0.924 0.000 2.546 254 K HA 0.276 4.596 4.320 0.000 0.000 0.264 254 K C -0.861 175.452 176.600 -0.479 0.000 0.937 254 K CA -0.972 54.916 56.287 -0.665 0.000 0.833 254 K CB 1.766 33.966 32.500 -0.500 0.000 1.378 254 K HN 0.347 nan 8.250 nan 0.000 0.432 255 D N 0.923 121.159 120.400 -0.273 0.000 2.845 255 D HA -0.218 4.422 4.640 0.000 0.000 0.229 255 D C 0.785 176.980 176.300 -0.175 0.000 1.170 255 D CA 2.163 56.102 54.000 -0.101 0.000 0.717 255 D CB -1.219 39.658 40.800 0.127 0.000 1.073 255 D HN 1.054 nan 8.370 nan 0.000 0.424 256 G N -1.050 107.441 108.800 -0.516 0.000 2.148 256 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 256 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 256 G C 0.194 175.075 174.900 -0.032 0.000 0.981 256 G CA 0.778 45.716 45.100 -0.270 0.000 0.670 256 G HN 0.549 nan 8.290 nan 0.000 0.528 257 K N -1.138 119.165 120.400 -0.162 0.000 2.477 257 K HA 0.599 4.919 4.320 0.000 0.000 0.255 257 K C -1.238 175.252 176.600 -0.185 0.000 0.952 257 K CA -0.991 55.342 56.287 0.076 0.000 0.826 257 K CB 1.658 34.363 32.500 0.342 0.000 1.331 257 K HN 0.069 nan 8.250 nan 0.000 0.437 258 Y N 0.664 121.028 120.300 0.106 0.000 2.328 258 Y HA 0.151 4.701 4.550 0.000 0.000 0.337 258 Y C -0.147 175.690 175.900 -0.105 0.000 1.008 258 Y CA -0.624 57.554 58.100 0.130 0.000 1.129 258 Y CB 1.156 39.806 38.460 0.317 0.000 1.185 258 Y HN 0.495 nan 8.280 nan 0.000 0.476 259 D N 3.814 124.114 120.400 -0.167 0.000 2.443 259 D HA 0.195 4.835 4.640 0.000 0.000 0.221 259 D C 0.374 176.570 176.300 -0.174 0.000 1.097 259 D CA -0.086 53.661 54.000 -0.422 0.000 0.865 259 D CB 0.742 41.022 40.800 -0.867 0.000 1.034 259 D HN 0.626 nan 8.370 nan 0.000 0.511 260 L N 2.164 123.240 121.223 -0.245 0.000 2.456 260 L HA -0.003 4.337 4.340 0.000 0.000 0.224 260 L C 0.822 177.573 176.870 -0.198 0.000 1.148 260 L CA 0.751 55.348 54.840 -0.404 0.000 0.825 260 L CB 0.022 41.939 42.059 -0.237 0.000 0.937 260 L HN 0.358 nan 8.230 nan 0.000 0.450 261 D N -0.288 120.087 120.400 -0.041 0.000 2.963 261 D HA 0.042 4.682 4.640 0.000 0.000 0.361 261 D C 0.340 176.675 176.300 0.059 0.000 1.317 261 D CA -0.712 53.274 54.000 -0.024 0.000 0.832 261 D CB -0.028 40.786 40.800 0.023 0.000 1.135 261 D HN 0.134 nan 8.370 nan 0.000 0.476 262 F N 0.413 120.331 119.950 -0.053 0.000 2.532 262 F HA 0.315 4.842 4.527 0.000 0.000 0.376 262 F C 0.192 176.017 175.800 0.041 0.000 1.162 262 F CA -0.206 57.805 58.000 0.018 0.000 1.382 262 F CB -0.239 38.797 39.000 0.059 0.000 1.670 262 F HN -0.037 nan 8.300 nan 0.000 0.638 263 K N -0.933 119.472 120.400 0.007 0.000 2.430 263 K HA -0.037 4.283 4.320 0.000 0.000 0.158 263 K C 1.159 177.761 176.600 0.003 0.000 1.655 263 K CA -0.121 56.149 56.287 -0.028 0.000 1.051 263 K CB -0.753 31.657 32.500 -0.150 0.000 1.547 263 K HN 0.112 nan 8.250 nan 0.000 0.505 264 N N 1.994 120.718 118.700 0.041 0.000 2.011 264 N HA -0.123 4.617 4.740 0.000 0.000 0.199 264 N C -0.831 174.704 175.510 0.040 0.000 1.047 264 N CA 2.253 55.331 53.050 0.046 0.000 0.863 264 N CB -0.143 38.398 38.487 0.089 0.000 1.056 264 N HN 0.276 nan 8.380 nan 0.000 0.427 265 P HA 0.180 nan 4.420 nan 0.000 0.291 265 P C -0.623 176.732 177.300 0.092 0.000 1.341 265 P CA 0.174 63.328 63.100 0.088 0.000 0.999 265 P CB -0.028 31.717 31.700 0.074 0.000 1.501 266 N N 0.915 119.649 118.700 0.058 0.000 3.243 266 N HA 0.081 4.822 4.740 0.000 0.000 0.310 266 N C -0.083 175.453 175.510 0.044 0.000 1.313 266 N CA -0.140 52.932 53.050 0.036 0.000 1.204 266 N CB -0.084 38.412 38.487 0.016 0.000 1.483 266 N HN 0.026 nan 8.380 nan 0.000 0.553 267 S N 0.929 116.688 115.700 0.098 0.000 2.510 267 S HA -0.051 4.419 4.470 0.000 0.000 0.279 267 S C -0.218 174.387 174.600 0.008 0.000 1.284 267 S CA -0.585 57.710 58.200 0.157 0.000 1.059 267 S CB 0.532 63.975 63.200 0.405 0.000 0.901 267 S HN 0.294 nan 8.310 nan 0.000 0.491 268 D N 3.646 124.044 120.400 -0.004 0.000 2.336 268 D HA 0.117 4.757 4.640 0.000 0.000 0.249 268 D C 1.028 177.187 176.300 -0.235 0.000 1.213 268 D CA -0.007 53.924 54.000 -0.114 0.000 0.870 268 D CB 0.838 41.614 40.800 -0.040 0.000 1.076 268 D HN 0.689 nan 8.370 nan 0.000 0.483 269 K N 2.060 122.123 120.400 -0.562 0.000 2.360 269 K HA -0.111 4.209 4.320 0.000 0.000 0.201 269 K C 1.393 177.879 176.600 -0.190 0.000 1.046 269 K CA 0.565 56.401 56.287 -0.750 0.000 0.945 269 K CB 0.137 32.133 32.500 -0.841 0.000 0.750 269 K HN 0.224 nan 8.250 nan 0.000 0.464 270 S N 0.358 115.975 115.700 -0.137 0.000 2.493 270 S HA -0.076 4.394 4.470 0.000 0.000 0.243 270 S C 1.266 175.884 174.600 0.030 0.000 0.991 270 S CA 1.177 59.354 58.200 -0.039 0.000 0.957 270 S CB 0.030 63.210 63.200 -0.033 0.000 0.756 270 S HN 0.350 nan 8.310 nan 0.000 0.521 271 K N -0.896 119.544 120.400 0.066 0.000 2.240 271 K HA 0.091 4.411 4.320 0.000 0.000 0.202 271 K C -0.362 176.420 176.600 0.302 0.000 1.053 271 K CA -0.271 56.115 56.287 0.165 0.000 0.973 271 K CB 0.068 32.671 32.500 0.173 0.000 0.924 271 K HN 0.170 nan 8.250 nan 0.000 0.477 272 W N 3.048 124.386 121.300 0.064 0.000 2.601 272 W HA -0.113 4.547 4.660 -0.000 0.000 0.333 272 W C -0.015 176.570 176.519 0.109 0.000 1.080 272 W CA 0.177 57.580 57.345 0.097 0.000 1.212 272 W CB -0.657 28.849 29.460 0.076 0.000 1.127 272 W HN 0.062 nan 8.180 nan 0.000 0.558 273 L N 3.762 125.183 121.223 0.330 0.000 2.343 273 L HA 0.505 4.845 4.340 0.000 0.000 0.275 273 L C 1.095 178.151 176.870 0.310 0.000 1.056 273 L CA -0.999 53.990 54.840 0.249 0.000 0.804 273 L CB 0.992 43.151 42.059 0.168 0.000 1.203 273 L HN 0.415 nan 8.230 nan 0.000 0.440 274 T N -1.692 113.004 114.554 0.236 0.000 2.881 274 T HA 0.284 4.634 4.350 0.000 0.000 0.278 274 T C 1.337 176.177 174.700 0.234 0.000 0.982 274 T CA -0.113 62.135 62.100 0.248 0.000 0.989 274 T CB 1.472 70.430 68.868 0.151 0.000 1.058 274 T HN 0.690 nan 8.240 nan 0.000 0.529 275 G N 1.074 110.012 108.800 0.230 0.000 2.513 275 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 275 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 275 G C -0.913 174.001 174.900 0.023 0.000 1.160 275 G CA 0.925 46.082 45.100 0.094 0.000 0.767 275 G HN 0.683 nan 8.290 nan 0.000 0.571 276 P HA 0.041 nan 4.420 nan 0.000 0.225 276 P C 1.737 179.094 177.300 0.095 0.000 1.156 276 P CA 0.928 64.075 63.100 0.078 0.000 0.787 276 P CB 0.131 31.822 31.700 -0.014 0.000 0.802 277 Q N -1.282 118.554 119.800 0.060 0.000 2.269 277 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 277 Q C 1.869 177.841 176.000 -0.046 0.000 0.946 277 Q CA 0.599 56.424 55.803 0.038 0.000 0.877 277 Q CB -0.421 28.352 28.738 0.058 0.000 0.963 277 Q HN 0.181 nan 8.270 nan 0.000 0.472 278 L N 0.089 121.248 121.223 -0.107 0.000 2.162 278 L HA 0.074 4.414 4.340 0.000 0.000 0.205 278 L C 2.099 178.655 176.870 -0.523 0.000 1.086 278 L CA 1.187 55.772 54.840 -0.426 0.000 0.778 278 L CB -0.387 41.363 42.059 -0.516 0.000 0.928 278 L HN 0.099 nan 8.230 nan 0.000 0.446 279 A N -0.340 122.384 122.820 -0.161 0.000 1.917 279 A HA -0.264 4.056 4.320 0.000 0.000 0.219 279 A C 1.946 179.641 177.584 0.186 0.000 1.182 279 A CA 2.224 54.272 52.037 0.019 0.000 0.633 279 A CB -0.803 18.391 19.000 0.324 0.000 0.819 279 A HN 0.537 nan 8.150 nan 0.000 0.448 280 D N -0.595 119.884 120.400 0.132 0.000 2.149 280 D HA -0.085 4.555 4.640 0.000 0.000 0.201 280 D C 1.857 178.222 176.300 0.108 0.000 0.972 280 D CA 1.018 55.124 54.000 0.177 0.000 0.835 280 D CB -0.492 40.372 40.800 0.107 0.000 0.966 280 D HN 0.327 nan 8.370 nan 0.000 0.476 281 L N 0.973 122.172 121.223 -0.040 0.000 1.971 281 L HA -0.255 4.085 4.340 0.000 0.000 0.215 281 L C 2.113 179.031 176.870 0.080 0.000 1.072 281 L CA 1.804 56.620 54.840 -0.040 0.000 0.758 281 L CB -1.274 40.685 42.059 -0.167 0.000 0.889 281 L HN 0.006 nan 8.230 nan 0.000 0.433 282 Y N -0.116 120.141 120.300 -0.072 0.000 2.207 282 Y HA -0.237 4.313 4.550 0.000 0.000 0.287 282 Y C 2.916 178.791 175.900 -0.042 0.000 1.156 282 Y CA 1.353 59.381 58.100 -0.120 0.000 1.182 282 Y CB -1.354 36.900 38.460 -0.343 0.000 0.979 282 Y HN 0.434 nan 8.280 nan 0.000 0.521 283 H N -1.074 118.148 119.070 0.253 0.000 2.293 283 H HA -0.157 4.399 4.556 0.000 0.000 0.300 283 H C 2.537 177.947 175.328 0.137 0.000 1.082 283 H CA 1.712 57.879 56.048 0.199 0.000 1.308 283 H CB -0.606 29.256 29.762 0.166 0.000 1.375 283 H HN 0.328 nan 8.280 nan 0.000 0.495 284 S N 0.850 116.683 115.700 0.221 0.000 2.380 284 S HA -0.187 4.283 4.470 0.000 0.000 0.229 284 S C 2.353 177.030 174.600 0.128 0.000 1.050 284 S CA 1.600 59.883 58.200 0.138 0.000 1.100 284 S CB -0.628 62.640 63.200 0.113 0.000 0.984 284 S HN 0.318 nan 8.310 nan 0.000 0.434 285 L N 0.146 121.478 121.223 0.183 0.000 2.012 285 L HA -0.159 4.181 4.340 0.000 0.000 0.210 285 L C 2.925 179.942 176.870 0.245 0.000 1.073 285 L CA 2.087 57.089 54.840 0.270 0.000 0.748 285 L CB -0.619 41.601 42.059 0.269 0.000 0.891 285 L HN 0.458 nan 8.230 nan 0.000 0.431 286 M N -0.662 119.035 119.600 0.162 0.000 2.159 286 M HA -0.229 4.251 4.480 0.000 0.000 0.263 286 M C 2.202 178.557 176.300 0.090 0.000 1.063 286 M CA 1.775 57.144 55.300 0.116 0.000 1.110 286 M CB -0.135 32.511 32.600 0.077 0.000 1.374 286 M HN 0.096 nan 8.290 nan 0.000 0.411 287 K N -0.663 119.782 120.400 0.074 0.000 2.186 287 K HA 0.019 4.339 4.320 0.000 0.000 0.202 287 K C 1.815 178.391 176.600 -0.042 0.000 1.052 287 K CA 0.680 56.985 56.287 0.031 0.000 0.965 287 K CB 0.213 32.736 32.500 0.040 0.000 0.746 287 K HN 0.216 nan 8.250 nan 0.000 0.457 288 R N -0.614 119.811 120.500 -0.124 0.000 2.276 288 R HA 0.067 4.407 4.340 0.000 0.000 0.196 288 R C -0.336 175.647 176.300 -0.529 0.000 0.961 288 R CA 0.518 56.384 56.100 -0.391 0.000 1.024 288 R CB 0.397 30.263 30.300 -0.722 0.000 0.940 288 R HN 0.052 nan 8.270 nan 0.000 0.480 289 Y N -0.533 119.786 120.300 0.032 0.000 2.562 289 Y HA 0.258 4.808 4.550 0.000 0.000 0.345 289 Y C -2.065 173.847 175.900 0.021 0.000 1.045 289 Y CA -3.196 54.919 58.100 0.025 0.000 1.028 289 Y CB 1.477 39.956 38.460 0.032 0.000 1.297 289 Y HN -0.149 nan 8.280 nan 0.000 0.463 290 P HA 0.089 nan 4.420 nan 0.000 0.246 290 P C -0.336 177.012 177.300 0.081 0.000 1.675 290 P CA 0.796 63.960 63.100 0.107 0.000 0.908 290 P CB -0.490 31.257 31.700 0.080 0.000 1.890 291 I N 1.779 122.410 120.570 0.100 0.000 2.337 291 I HA 0.022 4.192 4.170 0.000 0.000 0.291 291 I C 1.632 177.783 176.117 0.056 0.000 1.046 291 I CA -0.282 61.059 61.300 0.069 0.000 1.324 291 I CB 1.834 39.883 38.000 0.081 0.000 1.409 291 I HN -0.048 nan 8.210 nan 0.000 0.494 292 V N 1.725 121.679 119.914 0.067 0.000 3.556 292 V HA 0.332 4.452 4.120 0.000 0.000 0.287 292 V C 0.450 176.640 176.094 0.160 0.000 1.422 292 V CA 0.088 62.465 62.300 0.129 0.000 1.038 292 V CB 0.729 32.664 31.823 0.186 0.000 0.850 292 V HN 0.585 nan 8.190 nan 0.000 0.437 293 S N 0.020 115.781 115.700 0.101 0.000 2.536 293 S HA 0.846 5.316 4.470 0.000 0.000 0.271 293 S C -1.163 173.407 174.600 -0.051 0.000 1.134 293 S CA -0.497 57.738 58.200 0.058 0.000 0.897 293 S CB 1.818 65.096 63.200 0.130 0.000 1.094 293 S HN 0.368 nan 8.310 nan 0.000 0.473 294 I N 2.619 123.122 120.570 -0.111 0.000 2.586 294 I HA 0.364 4.534 4.170 0.000 0.000 0.288 294 I C -0.523 175.472 176.117 -0.204 0.000 1.147 294 I CA -0.424 60.744 61.300 -0.221 0.000 1.047 294 I CB 2.073 39.875 38.000 -0.330 0.000 1.244 294 I HN 0.520 nan 8.210 nan 0.000 0.429 295 E N 5.437 125.502 120.200 -0.224 0.000 2.156 295 E HA 0.203 4.553 4.350 0.000 0.000 0.279 295 E C -1.029 175.445 176.600 -0.209 0.000 0.965 295 E CA -0.518 55.789 56.400 -0.155 0.000 0.789 295 E CB 0.915 30.535 29.700 -0.133 0.000 1.098 295 E HN 0.504 nan 8.360 nan 0.000 0.397 296 D N 4.839 125.190 120.400 -0.081 0.000 2.890 296 D HA -0.158 4.482 4.640 0.000 0.000 0.226 296 D C -1.952 174.040 176.300 -0.512 0.000 1.207 296 D CA 0.277 54.200 54.000 -0.129 0.000 0.764 296 D CB -0.383 40.410 40.800 -0.011 0.000 0.948 296 D HN 0.430 nan 8.370 nan 0.000 0.404 297 P HA -0.118 nan 4.420 nan 0.000 0.216 297 P C 0.452 176.848 177.300 -1.506 0.000 1.153 297 P CA 1.042 63.407 63.100 -1.224 0.000 0.844 297 P CB 0.244 31.059 31.700 -1.475 0.000 0.787 298 F N -0.250 119.225 119.950 -0.791 0.000 2.483 298 F HA 0.603 5.130 4.527 0.000 0.000 0.329 298 F C 1.107 176.839 175.800 -0.113 0.000 1.064 298 F CA -1.609 56.066 58.000 -0.543 0.000 0.986 298 F CB 0.090 38.740 39.000 -0.582 0.000 1.218 298 F HN -0.107 nan 8.300 nan 0.000 0.484 299 A N 1.020 123.881 122.820 0.068 0.000 2.429 299 A HA 0.136 4.456 4.320 0.000 0.000 0.242 299 A C 1.421 178.978 177.584 -0.045 0.000 1.088 299 A CA -0.137 51.823 52.037 -0.129 0.000 0.784 299 A CB -0.010 18.655 19.000 -0.558 0.000 1.038 299 A HN 0.862 nan 8.150 nan 0.000 0.501 300 E N 0.118 120.259 120.200 -0.098 0.000 2.492 300 E HA -0.181 4.169 4.350 0.000 0.000 0.204 300 E C -0.412 175.993 176.600 -0.325 0.000 1.073 300 E CA 1.724 58.025 56.400 -0.166 0.000 0.887 300 E CB -0.123 29.525 29.700 -0.086 0.000 0.813 300 E HN 0.644 nan 8.360 nan 0.000 0.562 301 D N 0.091 120.288 120.400 -0.339 0.000 2.530 301 D HA -0.020 4.620 4.640 0.000 0.000 0.290 301 D C -0.490 175.619 176.300 -0.319 0.000 1.398 301 D CA -0.186 53.564 54.000 -0.417 0.000 0.848 301 D CB 0.066 40.858 40.800 -0.013 0.000 1.279 301 D HN 0.028 nan 8.370 nan 0.000 0.483 302 D N 0.188 120.442 120.400 -0.243 0.000 3.032 302 D HA 0.004 4.644 4.640 0.000 0.000 0.241 302 D C 1.086 177.463 176.300 0.129 0.000 1.196 302 D CA -0.377 53.599 54.000 -0.040 0.000 0.927 302 D CB -0.487 40.233 40.800 -0.133 0.000 1.129 302 D HN 0.158 nan 8.370 nan 0.000 0.458 303 W N 0.767 122.133 121.300 0.111 0.000 2.292 303 W HA -0.208 4.452 4.660 0.000 0.000 0.304 303 W C 2.114 178.721 176.519 0.147 0.000 1.228 303 W CA 0.745 58.144 57.345 0.090 0.000 1.241 303 W CB -0.187 29.275 29.460 0.004 0.000 1.142 303 W HN 0.259 nan 8.180 nan 0.000 0.520 304 E N -0.019 120.367 120.200 0.310 0.000 2.051 304 E HA -0.212 4.138 4.350 0.000 0.000 0.192 304 E C 2.368 179.045 176.600 0.127 0.000 0.991 304 E CA 1.459 57.978 56.400 0.198 0.000 0.799 304 E CB -0.726 29.052 29.700 0.131 0.000 0.748 304 E HN 0.311 nan 8.360 nan 0.000 0.449 305 A N 0.607 123.414 122.820 -0.021 0.000 2.019 305 A HA -0.165 4.155 4.320 0.000 0.000 0.219 305 A C 1.669 178.967 177.584 -0.477 0.000 1.164 305 A CA 1.041 52.804 52.037 -0.457 0.000 0.644 305 A CB -0.745 17.586 19.000 -1.115 0.000 0.805 305 A HN 0.261 nan 8.150 nan 0.000 0.449 306 W N 0.118 121.332 121.300 -0.144 0.000 2.423 306 W HA -0.036 4.624 4.660 0.000 0.000 0.321 306 W C 2.816 179.476 176.519 0.235 0.000 1.180 306 W CA 1.411 58.859 57.345 0.172 0.000 1.322 306 W CB -1.101 28.494 29.460 0.224 0.000 1.174 306 W HN 0.204 nan 8.180 nan 0.000 0.470 307 S N -0.893 115.083 115.700 0.459 0.000 2.400 307 S HA -0.347 4.123 4.470 0.000 0.000 0.234 307 S C 1.728 176.528 174.600 0.334 0.000 1.049 307 S CA 1.943 60.350 58.200 0.345 0.000 1.039 307 S CB -0.917 62.438 63.200 0.258 0.000 0.856 307 S HN 0.394 nan 8.310 nan 0.000 0.465 308 H N -0.312 118.883 119.070 0.209 0.000 2.326 308 H HA -0.090 4.466 4.556 0.000 0.000 0.301 308 H C 2.187 177.658 175.328 0.239 0.000 1.081 308 H CA 1.630 57.778 56.048 0.167 0.000 1.334 308 H CB -0.407 29.407 29.762 0.086 0.000 1.385 308 H HN 0.423 nan 8.280 nan 0.000 0.504 309 F N 1.264 121.173 119.950 -0.068 0.000 2.031 309 F HA -0.204 4.323 4.527 0.000 0.000 0.295 309 F C 2.555 178.406 175.800 0.085 0.000 1.133 309 F CA 1.628 59.627 58.000 -0.002 0.000 1.188 309 F CB -1.457 37.688 39.000 0.241 0.000 0.974 309 F HN 0.167 nan 8.300 nan 0.000 0.473 310 F N 1.606 121.543 119.950 -0.022 0.000 2.141 310 F HA -0.318 4.209 4.527 0.000 0.000 0.300 310 F C 2.216 177.923 175.800 -0.155 0.000 1.079 310 F CA 2.369 60.294 58.000 -0.125 0.000 1.264 310 F CB -0.538 38.515 39.000 0.087 0.000 1.011 310 F HN 0.009 nan 8.300 nan 0.000 0.487 311 K N -1.092 119.328 120.400 0.034 0.000 2.209 311 K HA -0.136 4.184 4.320 0.000 0.000 0.204 311 K C 1.627 178.106 176.600 -0.201 0.000 1.048 311 K CA 1.673 57.939 56.287 -0.034 0.000 0.940 311 K CB -0.470 32.060 32.500 0.049 0.000 0.729 311 K HN 0.456 nan 8.250 nan 0.000 0.451 312 T N -2.881 111.518 114.554 -0.258 0.000 3.174 312 T HA 0.418 4.768 4.350 0.000 0.000 0.269 312 T C 1.413 175.969 174.700 -0.241 0.000 1.017 312 T CA 0.098 62.079 62.100 -0.198 0.000 0.899 312 T CB 0.528 69.314 68.868 -0.136 0.000 1.077 312 T HN 0.088 nan 8.240 nan 0.000 0.552 313 A N 2.149 124.661 122.820 -0.512 0.000 1.827 313 A HA 0.408 4.728 4.320 0.000 0.000 0.215 313 A C 2.352 179.722 177.584 -0.357 0.000 1.212 313 A CA 1.669 53.328 52.037 -0.629 0.000 0.624 313 A CB -1.547 16.969 19.000 -0.806 0.000 0.853 313 A HN 1.645 nan 8.150 nan 0.000 0.450 314 G N -1.401 107.181 108.800 -0.363 0.000 2.162 314 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 314 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 314 G C 0.292 175.068 174.900 -0.208 0.000 0.976 314 G CA 0.953 45.917 45.100 -0.227 0.000 0.655 314 G HN 1.771 nan 8.290 nan 0.000 0.533 315 I N -4.060 116.351 120.570 -0.266 0.000 3.354 315 I HA 0.752 4.922 4.170 0.000 0.000 0.316 315 I C -0.178 175.785 176.117 -0.256 0.000 1.182 315 I CA -1.534 59.642 61.300 -0.207 0.000 0.942 315 I CB 1.578 39.510 38.000 -0.113 0.000 1.299 315 I HN 0.049 nan 8.210 nan 0.000 0.473 316 Q N 1.768 121.438 119.800 -0.217 0.000 2.297 316 Q HA 0.439 4.779 4.340 0.000 0.000 0.267 316 Q C -1.579 174.361 176.000 -0.100 0.000 1.006 316 Q CA -0.198 55.468 55.803 -0.227 0.000 0.896 316 Q CB 0.946 29.579 28.738 -0.175 0.000 1.186 316 Q HN 0.566 nan 8.270 nan 0.000 0.392 317 I N 4.693 125.234 120.570 -0.048 0.000 2.389 317 I HA 0.249 4.419 4.170 0.000 0.000 0.288 317 I C -0.964 175.159 176.117 0.010 0.000 0.999 317 I CA -0.434 60.891 61.300 0.042 0.000 1.129 317 I CB 1.951 40.083 38.000 0.220 0.000 1.288 317 I HN 0.410 nan 8.210 nan 0.000 0.444 318 V N 5.822 125.755 119.914 0.031 0.000 2.435 318 V HA 0.761 4.882 4.120 0.000 0.000 0.290 318 V C 0.211 176.414 176.094 0.182 0.000 1.030 318 V CA -0.844 61.463 62.300 0.012 0.000 0.881 318 V CB 1.491 33.283 31.823 -0.051 0.000 0.983 318 V HN 0.776 nan 8.190 nan 0.000 0.445 319 A N 2.649 125.514 122.820 0.075 0.000 2.249 319 A HA 0.618 4.938 4.320 0.000 0.000 0.314 319 A C 0.136 177.737 177.584 0.028 0.000 1.290 319 A CA -0.267 51.797 52.037 0.044 0.000 0.893 319 A CB 0.797 19.721 19.000 -0.128 0.000 1.165 319 A HN 0.870 nan 8.150 nan 0.000 0.530 320 D N 1.118 121.545 120.400 0.045 0.000 2.949 320 D HA -0.011 4.629 4.640 0.000 0.000 0.247 320 D C 0.628 176.924 176.300 -0.006 0.000 1.552 320 D CA 0.429 54.436 54.000 0.013 0.000 1.231 320 D CB 0.210 41.012 40.800 0.002 0.000 0.990 320 D HN 0.396 nan 8.370 nan 0.000 0.270 321 D N 0.245 120.640 120.400 -0.008 0.000 2.351 321 D HA -0.090 4.550 4.640 0.000 0.000 0.216 321 D C 1.883 178.142 176.300 -0.068 0.000 0.968 321 D CA 0.253 54.238 54.000 -0.024 0.000 0.899 321 D CB 0.162 40.944 40.800 -0.029 0.000 0.907 321 D HN 0.170 nan 8.370 nan 0.000 0.514 322 L N 0.244 121.365 121.223 -0.169 0.000 2.162 322 L HA -0.029 4.311 4.340 0.000 0.000 0.205 322 L C 1.962 178.690 176.870 -0.236 0.000 1.086 322 L CA 1.365 55.955 54.840 -0.416 0.000 0.778 322 L CB -0.086 41.435 42.059 -0.897 0.000 0.928 322 L HN 0.006 nan 8.230 nan 0.000 0.446 323 T N -5.724 108.764 114.554 -0.109 0.000 3.010 323 T HA 0.145 4.495 4.350 0.000 0.000 0.257 323 T C 0.890 175.601 174.700 0.019 0.000 1.020 323 T CA 0.309 62.405 62.100 -0.007 0.000 0.938 323 T CB -0.113 68.788 68.868 0.054 0.000 1.049 323 T HN -0.115 nan 8.240 nan 0.000 0.522 324 V N 3.069 122.996 119.914 0.022 0.000 5.068 324 V HA -0.276 3.844 4.120 0.000 0.000 0.226 324 V C 0.820 176.931 176.094 0.028 0.000 0.692 324 V CA 1.491 63.811 62.300 0.034 0.000 0.667 324 V CB -2.750 29.113 31.823 0.066 0.000 0.467 324 V HN 0.949 nan 8.190 nan 0.000 0.700 325 T N -0.293 114.276 114.554 0.024 0.000 3.795 325 T HA -0.297 4.053 4.350 0.000 0.000 0.370 325 T C 0.061 174.766 174.700 0.009 0.000 0.761 325 T CA 1.425 63.536 62.100 0.018 0.000 1.923 325 T CB -1.242 67.638 68.868 0.019 0.000 1.795 325 T HN 0.975 nan 8.240 nan 0.000 0.762 326 N N 0.327 119.029 118.700 0.003 0.000 2.399 326 N HA 0.415 5.155 4.740 0.000 0.000 0.280 326 N C -1.926 173.562 175.510 -0.037 0.000 1.008 326 N CA -2.478 50.566 53.050 -0.011 0.000 0.894 326 N CB 1.890 40.375 38.487 -0.003 0.000 1.273 326 N HN -0.169 nan 8.380 nan 0.000 0.486 327 P HA -0.230 nan 4.420 nan 0.000 0.215 327 P C 1.011 178.257 177.300 -0.091 0.000 1.153 327 P CA 1.187 64.239 63.100 -0.080 0.000 0.853 327 P CB 0.226 31.885 31.700 -0.068 0.000 0.788 328 K N 0.722 121.080 120.400 -0.070 0.000 2.001 328 K HA -0.234 4.086 4.320 0.000 0.000 0.223 328 K C 2.028 178.573 176.600 -0.091 0.000 1.055 328 K CA 2.064 58.304 56.287 -0.078 0.000 0.965 328 K CB -0.443 32.019 32.500 -0.064 0.000 0.730 328 K HN -0.050 nan 8.250 nan 0.000 0.449 329 R N 0.292 120.754 120.500 -0.064 0.000 2.237 329 R HA 0.012 4.352 4.340 0.000 0.000 0.219 329 R C 2.392 178.691 176.300 -0.001 0.000 1.080 329 R CA 1.154 57.244 56.100 -0.018 0.000 0.995 329 R CB -0.260 30.044 30.300 0.008 0.000 0.875 329 R HN 0.398 nan 8.270 nan 0.000 0.462 330 I N 0.788 121.317 120.570 -0.069 0.000 2.163 330 I HA -0.228 3.942 4.170 0.000 0.000 0.240 330 I C 2.655 178.626 176.117 -0.242 0.000 1.081 330 I CA 1.065 62.275 61.300 -0.150 0.000 1.353 330 I CB -0.632 37.223 38.000 -0.241 0.000 1.054 330 I HN 0.152 nan 8.210 nan 0.000 0.407 331 A N 1.054 123.741 122.820 -0.221 0.000 1.896 331 A HA -0.313 4.007 4.320 0.000 0.000 0.220 331 A C 2.384 179.833 177.584 -0.226 0.000 1.206 331 A CA 3.074 54.976 52.037 -0.225 0.000 0.647 331 A CB -1.410 17.485 19.000 -0.176 0.000 0.828 331 A HN 0.436 nan 8.150 nan 0.000 0.455 332 T N 0.229 114.647 114.554 -0.227 0.000 2.652 332 T HA -0.076 4.274 4.350 0.000 0.000 0.267 332 T C 2.211 176.744 174.700 -0.278 0.000 1.039 332 T CA 2.081 63.965 62.100 -0.359 0.000 1.153 332 T CB -0.654 67.828 68.868 -0.643 0.000 0.863 332 T HN 0.713 nan 8.240 nan 0.000 0.428 333 A N 0.670 123.476 122.820 -0.024 0.000 1.978 333 A HA -0.028 4.292 4.320 0.000 0.000 0.220 333 A C 2.291 179.965 177.584 0.150 0.000 1.170 333 A CA 1.182 53.354 52.037 0.226 0.000 0.636 333 A CB -0.793 18.479 19.000 0.454 0.000 0.810 333 A HN 0.550 nan 8.150 nan 0.000 0.448 334 I N -1.161 119.348 120.570 -0.103 0.000 2.193 334 I HA -0.212 3.958 4.170 0.000 0.000 0.240 334 I C 2.549 178.615 176.117 -0.085 0.000 1.084 334 I CA 1.520 62.722 61.300 -0.164 0.000 1.365 334 I CB -0.363 37.379 38.000 -0.431 0.000 1.064 334 I HN 0.423 nan 8.210 nan 0.000 0.410 335 E N 1.107 121.228 120.200 -0.132 0.000 2.070 335 E HA -0.260 4.090 4.350 0.000 0.000 0.197 335 E C 1.885 178.434 176.600 -0.085 0.000 1.004 335 E CA 1.446 57.776 56.400 -0.116 0.000 0.805 335 E CB 0.108 29.715 29.700 -0.155 0.000 0.744 335 E HN 0.353 nan 8.360 nan 0.000 0.451 336 K N 0.197 120.541 120.400 -0.094 0.000 2.444 336 K HA 0.030 4.350 4.320 0.000 0.000 0.193 336 K C -0.307 176.301 176.600 0.014 0.000 1.024 336 K CA 0.087 56.343 56.287 -0.050 0.000 1.077 336 K CB 0.262 32.693 32.500 -0.114 0.000 0.833 336 K HN 0.016 nan 8.250 nan 0.000 0.517 337 K N 0.013 120.404 120.400 -0.016 0.000 4.040 337 K HA -0.226 4.094 4.320 0.000 0.000 0.279 337 K C 0.363 176.851 176.600 -0.187 0.000 0.890 337 K CA 0.265 56.458 56.287 -0.156 0.000 0.782 337 K CB -1.214 31.201 32.500 -0.142 0.000 1.613 337 K HN 0.325 nan 8.250 nan 0.000 0.440 338 A N 0.018 122.841 122.820 0.006 0.000 2.147 338 A HA 0.514 4.834 4.320 0.000 0.000 0.211 338 A C 0.714 178.418 177.584 0.199 0.000 1.160 338 A CA 1.170 53.336 52.037 0.216 0.000 0.781 338 A CB 0.376 19.483 19.000 0.178 0.000 0.842 338 A HN 0.799 nan 8.150 nan 0.000 0.475 339 A N -0.595 122.091 122.820 -0.224 0.000 2.438 339 A HA 0.533 4.853 4.320 0.000 0.000 0.301 339 A C -1.238 175.849 177.584 -0.827 0.000 1.101 339 A CA 0.270 52.084 52.037 -0.371 0.000 0.621 339 A CB 0.034 18.838 19.000 -0.326 0.000 1.350 339 A HN 0.321 nan 8.150 nan 0.000 0.496 340 D N -1.326 118.586 120.400 -0.814 0.000 2.594 340 D HA 0.555 5.195 4.640 0.000 0.000 0.256 340 D C -0.203 175.604 176.300 -0.822 0.000 1.393 340 D CA 0.780 54.206 54.000 -0.958 0.000 0.797 340 D CB 0.495 41.323 40.800 0.046 0.000 1.110 340 D HN 1.371 nan 8.370 nan 0.000 0.495 341 A N 0.111 122.406 122.820 -0.874 0.000 2.549 341 A HA 0.662 4.982 4.320 0.000 0.000 0.297 341 A C -2.068 175.359 177.584 -0.262 0.000 1.061 341 A CA -0.917 50.917 52.037 -0.338 0.000 0.690 341 A CB 1.637 20.567 19.000 -0.116 0.000 1.287 341 A HN 0.201 nan 8.150 nan 0.000 0.402 342 L N 2.141 123.363 121.223 -0.002 0.000 2.345 342 L HA 0.649 4.989 4.340 0.000 0.000 0.274 342 L C -1.119 175.765 176.870 0.023 0.000 0.999 342 L CA -0.591 54.308 54.840 0.099 0.000 0.849 342 L CB 1.113 43.290 42.059 0.198 0.000 1.220 342 L HN 0.686 nan 8.230 nan 0.000 0.422 343 L N 5.447 126.677 121.223 0.012 0.000 2.418 343 L HA 0.310 4.650 4.340 0.000 0.000 0.274 343 L C -0.531 176.353 176.870 0.023 0.000 1.135 343 L CA 0.468 55.311 54.840 0.004 0.000 0.870 343 L CB 0.640 42.699 42.059 -0.001 0.000 1.154 343 L HN 0.738 nan 8.230 nan 0.000 0.462 344 L N 6.387 127.627 121.223 0.029 0.000 2.255 344 L HA 0.418 4.758 4.340 0.000 0.000 0.289 344 L C -0.679 176.222 176.870 0.051 0.000 1.046 344 L CA -0.391 54.471 54.840 0.037 0.000 0.816 344 L CB 0.131 42.213 42.059 0.038 0.000 1.197 344 L HN 0.613 nan 8.230 nan 0.000 0.427 345 K N 4.803 125.228 120.400 0.041 0.000 2.367 345 K HA 0.196 4.516 4.320 0.000 0.000 0.263 345 K C 1.020 177.642 176.600 0.037 0.000 1.000 345 K CA -0.472 55.840 56.287 0.042 0.000 0.891 345 K CB 2.049 34.564 32.500 0.024 0.000 1.117 345 K HN 0.624 nan 8.250 nan 0.000 0.443 346 V N 0.735 120.677 119.914 0.047 0.000 2.231 346 V HA -0.347 3.773 4.120 0.000 0.000 0.248 346 V C 1.794 177.890 176.094 0.003 0.000 1.054 346 V CA 2.116 64.433 62.300 0.028 0.000 1.015 346 V CB -0.627 31.205 31.823 0.016 0.000 0.638 346 V HN 0.935 nan 8.190 nan 0.000 0.444 347 N N 0.564 119.261 118.700 -0.005 0.000 2.635 347 N HA -0.234 4.506 4.740 0.000 0.000 0.191 347 N C 1.755 177.261 175.510 -0.006 0.000 1.155 347 N CA 1.833 54.874 53.050 -0.015 0.000 0.927 347 N CB -0.458 38.016 38.487 -0.021 0.000 0.976 347 N HN 0.813 nan 8.380 nan 0.000 0.448 348 Q N -0.375 119.427 119.800 0.003 0.000 2.331 348 Q HA 0.201 4.541 4.340 0.000 0.000 0.203 348 Q C 1.564 177.571 176.000 0.011 0.000 0.944 348 Q CA 0.481 56.288 55.803 0.007 0.000 0.892 348 Q CB 0.212 28.957 28.738 0.012 0.000 0.983 348 Q HN 0.506 nan 8.270 nan 0.000 0.482 349 I N -2.472 118.103 120.570 0.009 0.000 4.323 349 I HA 0.216 4.386 4.170 0.000 0.000 0.328 349 I C 0.982 177.102 176.117 0.005 0.000 1.310 349 I CA 0.833 62.139 61.300 0.009 0.000 1.186 349 I CB 0.798 38.805 38.000 0.010 0.000 1.130 349 I HN 0.318 nan 8.210 nan 0.000 0.411 350 G N 1.209 110.008 108.800 -0.001 0.000 2.267 350 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 350 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 350 G C 0.526 175.424 174.900 -0.003 0.000 0.998 350 G CA 0.607 45.703 45.100 -0.005 0.000 0.620 350 G HN 0.604 nan 8.290 nan 0.000 0.529 351 T N -2.437 112.120 114.554 0.006 0.000 2.906 351 T HA 0.681 5.031 4.350 0.000 0.000 0.295 351 T C 1.063 175.775 174.700 0.021 0.000 1.061 351 T CA 0.077 62.185 62.100 0.015 0.000 1.000 351 T CB 2.222 71.109 68.868 0.031 0.000 1.103 351 T HN 0.937 nan 8.240 nan 0.000 0.486 352 L N 2.364 123.603 121.223 0.027 0.000 1.970 352 L HA 0.001 4.341 4.340 0.000 0.000 0.212 352 L C 2.667 179.576 176.870 0.065 0.000 1.071 352 L CA 2.244 57.120 54.840 0.061 0.000 0.751 352 L CB -1.327 40.789 42.059 0.095 0.000 0.889 352 L HN 0.882 nan 8.230 nan 0.000 0.432 353 S N -0.437 115.297 115.700 0.057 0.000 2.389 353 S HA -0.288 4.182 4.470 0.000 0.000 0.231 353 S C 1.720 176.341 174.600 0.034 0.000 1.052 353 S CA 1.961 60.188 58.200 0.045 0.000 1.053 353 S CB -0.446 62.779 63.200 0.040 0.000 0.886 353 S HN 0.633 nan 8.310 nan 0.000 0.456 354 E N 0.659 120.876 120.200 0.028 0.000 2.152 354 E HA -0.050 4.300 4.350 0.000 0.000 0.192 354 E C 2.315 178.926 176.600 0.018 0.000 0.983 354 E CA 1.212 57.622 56.400 0.016 0.000 0.818 354 E CB -0.131 29.575 29.700 0.010 0.000 0.758 354 E HN 0.468 nan 8.360 nan 0.000 0.467 355 S N 1.411 117.130 115.700 0.031 0.000 2.355 355 S HA -0.117 4.353 4.470 0.000 0.000 0.222 355 S C 2.143 176.770 174.600 0.045 0.000 1.031 355 S CA 0.733 58.956 58.200 0.038 0.000 0.993 355 S CB -0.308 62.928 63.200 0.060 0.000 0.859 355 S HN 0.152 nan 8.310 nan 0.000 0.453 356 I N 1.818 122.425 120.570 0.062 0.000 2.208 356 I HA -0.224 3.946 4.170 0.000 0.000 0.245 356 I C 2.733 178.883 176.117 0.054 0.000 1.097 356 I CA 1.279 62.623 61.300 0.074 0.000 1.363 356 I CB -0.263 37.781 38.000 0.072 0.000 1.051 356 I HN 0.257 nan 8.210 nan 0.000 0.413 357 K N 1.156 121.574 120.400 0.031 0.000 2.147 357 K HA -0.172 4.148 4.320 0.000 0.000 0.205 357 K C 2.150 178.739 176.600 -0.017 0.000 1.049 357 K CA 1.404 57.696 56.287 0.009 0.000 0.936 357 K CB -0.035 32.465 32.500 -0.000 0.000 0.722 357 K HN 0.316 nan 8.250 nan 0.000 0.446 358 A N 1.001 123.808 122.820 -0.022 0.000 1.933 358 A HA -0.102 4.218 4.320 0.000 0.000 0.218 358 A C 2.275 179.797 177.584 -0.104 0.000 1.175 358 A CA 1.862 53.867 52.037 -0.054 0.000 0.628 358 A CB -0.521 18.460 19.000 -0.031 0.000 0.814 358 A HN 0.431 nan 8.150 nan 0.000 0.444 359 A N -0.678 122.090 122.820 -0.087 0.000 1.897 359 A HA -0.135 4.185 4.320 0.000 0.000 0.215 359 A C 2.127 179.587 177.584 -0.207 0.000 1.181 359 A CA 1.451 53.351 52.037 -0.229 0.000 0.620 359 A CB -0.535 18.448 19.000 -0.030 0.000 0.821 359 A HN 0.638 nan 8.150 nan 0.000 0.443 360 Q N -0.113 119.719 119.800 0.053 0.000 2.002 360 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 360 Q C 1.558 177.577 176.000 0.032 0.000 0.988 360 Q CA 1.506 57.408 55.803 0.165 0.000 0.843 360 Q CB -0.400 28.412 28.738 0.123 0.000 0.908 360 Q HN 0.543 nan 8.270 nan 0.000 0.420 361 D N 0.173 120.535 120.400 -0.062 0.000 2.203 361 D HA -0.138 4.502 4.640 0.000 0.000 0.199 361 D C 1.918 178.080 176.300 -0.229 0.000 0.997 361 D CA 1.107 55.025 54.000 -0.136 0.000 0.863 361 D CB -0.191 40.513 40.800 -0.161 0.000 0.928 361 D HN 0.059 nan 8.370 nan 0.000 0.458 362 S N -0.712 114.823 115.700 -0.275 0.000 2.377 362 S HA -0.044 4.426 4.470 0.000 0.000 0.223 362 S C 1.638 176.145 174.600 -0.156 0.000 1.030 362 S CA 0.319 58.329 58.200 -0.317 0.000 0.970 362 S CB -0.105 62.947 63.200 -0.246 0.000 0.830 362 S HN 0.135 nan 8.310 nan 0.000 0.473 363 F N 1.860 121.827 119.950 0.029 0.000 2.146 363 F HA 0.092 4.619 4.527 0.000 0.000 0.298 363 F C 2.495 178.314 175.800 0.031 0.000 1.096 363 F CA 0.580 58.615 58.000 0.058 0.000 1.275 363 F CB -1.036 37.991 39.000 0.045 0.000 1.008 363 F HN 0.178 nan 8.300 nan 0.000 0.480 364 A N -0.405 122.509 122.820 0.157 0.000 2.121 364 A HA 0.158 4.478 4.320 0.000 0.000 0.218 364 A C 2.113 179.710 177.584 0.022 0.000 1.154 364 A CA 1.353 53.431 52.037 0.069 0.000 0.679 364 A CB -0.982 18.028 19.000 0.017 0.000 0.795 364 A HN 0.255 nan 8.150 nan 0.000 0.458 365 A N -2.195 120.609 122.820 -0.028 0.000 2.387 365 A HA 0.464 4.784 4.320 0.000 0.000 0.234 365 A C 1.624 179.277 177.584 0.116 0.000 1.253 365 A CA 0.993 52.990 52.037 -0.068 0.000 0.894 365 A CB -0.576 18.222 19.000 -0.336 0.000 0.963 365 A HN 1.732 nan 8.150 nan 0.000 0.508 366 G N -2.269 106.666 108.800 0.226 0.000 2.176 366 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 366 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 366 G C 0.014 175.205 174.900 0.486 0.000 0.979 366 G CA 0.151 45.486 45.100 0.390 0.000 0.641 366 G HN 0.342 nan 8.290 nan 0.000 0.530 367 W N 0.706 122.033 121.300 0.044 0.000 2.049 367 W HA 0.591 5.251 4.660 0.000 0.000 0.356 367 W C 1.179 177.529 176.519 -0.282 0.000 1.323 367 W CA 0.745 58.033 57.345 -0.094 0.000 1.336 367 W CB 0.228 29.627 29.460 -0.102 0.000 1.176 367 W HN 0.408 nan 8.180 nan 0.000 0.623 368 G N -0.587 108.048 108.800 -0.275 0.000 2.795 368 G HA2 0.639 4.599 3.960 0.000 0.000 0.267 368 G HA3 0.639 4.599 3.960 0.000 0.000 0.267 368 G C -1.762 173.066 174.900 -0.121 0.000 1.362 368 G CA -0.708 44.197 45.100 -0.324 0.000 1.048 368 G HN 0.298 nan 8.290 nan 0.000 0.547 369 V N 0.402 120.287 119.914 -0.048 0.000 2.697 369 V HA 0.321 4.441 4.120 0.000 0.000 0.296 369 V C -0.675 175.437 176.094 0.031 0.000 1.140 369 V CA -0.391 61.880 62.300 -0.049 0.000 0.921 369 V CB 1.673 33.395 31.823 -0.169 0.000 1.036 369 V HN 0.799 nan 8.190 nan 0.000 0.438 370 M N 5.623 125.223 119.600 -0.000 0.000 2.129 370 M HA 0.622 5.102 4.480 0.000 0.000 0.348 370 M C -1.216 175.100 176.300 0.026 0.000 1.116 370 M CA -0.455 54.838 55.300 -0.012 0.000 1.022 370 M CB 1.467 33.987 32.600 -0.133 0.000 1.599 370 M HN 0.462 nan 8.290 nan 0.000 0.449 371 V N 4.187 124.141 119.914 0.066 0.000 2.498 371 V HA 0.365 4.485 4.120 0.000 0.000 0.279 371 V C 0.054 176.214 176.094 0.110 0.000 1.048 371 V CA -0.054 62.301 62.300 0.091 0.000 0.967 371 V CB 1.512 33.401 31.823 0.109 0.000 0.988 371 V HN 0.939 nan 8.190 nan 0.000 0.473 372 S N 2.793 118.571 115.700 0.129 0.000 2.638 372 S HA 0.653 5.123 4.470 0.000 0.000 0.302 372 S C -0.402 174.342 174.600 0.240 0.000 1.096 372 S CA -0.676 57.651 58.200 0.210 0.000 0.953 372 S CB 1.139 64.437 63.200 0.163 0.000 1.107 372 S HN 0.961 nan 8.310 nan 0.000 0.503 373 H N 0.908 120.016 119.070 0.063 0.000 2.885 373 H HA 0.788 5.344 4.556 0.000 0.000 0.263 373 H C -0.261 175.102 175.328 0.058 0.000 1.564 373 H CA -1.218 54.868 56.048 0.063 0.000 1.632 373 H CB 0.645 30.445 29.762 0.064 0.000 1.650 373 H HN 0.455 nan 8.280 nan 0.000 0.928 374 R N -0.721 119.662 120.500 -0.196 0.000 2.774 374 R HA 0.159 4.499 4.340 0.000 0.000 0.272 374 R C 0.638 176.798 176.300 -0.234 0.000 1.000 374 R CA -0.157 55.781 56.100 -0.269 0.000 0.906 374 R CB 1.924 32.170 30.300 -0.091 0.000 1.227 374 R HN 0.864 nan 8.270 nan 0.000 0.468 375 S N -0.115 115.454 115.700 -0.219 0.000 2.420 375 S HA -0.100 4.370 4.470 0.000 0.000 0.237 375 S C 0.932 175.452 174.600 -0.133 0.000 1.023 375 S CA 1.078 59.121 58.200 -0.262 0.000 0.991 375 S CB -0.061 62.832 63.200 -0.511 0.000 0.792 375 S HN 0.750 nan 8.310 nan 0.000 0.488 376 G N 1.347 110.093 108.800 -0.090 0.000 2.866 376 G HA2 0.557 4.517 3.960 0.000 0.000 0.318 376 G HA3 0.557 4.517 3.960 0.000 0.000 0.318 376 G C -0.701 174.192 174.900 -0.011 0.000 1.336 376 G CA -0.482 44.593 45.100 -0.043 0.000 1.067 376 G HN 0.120 nan 8.290 nan 0.000 0.515 377 E N 0.501 120.715 120.200 0.022 0.000 2.281 377 E HA 0.706 5.056 4.350 0.000 0.000 0.257 377 E C 0.320 176.944 176.600 0.040 0.000 0.971 377 E CA -0.411 56.019 56.400 0.050 0.000 0.839 377 E CB 2.259 32.019 29.700 0.100 0.000 1.238 377 E HN 0.556 nan 8.360 nan 0.000 0.412 378 T N -2.633 111.948 114.554 0.045 0.000 2.831 378 T HA 0.238 4.588 4.350 0.000 0.000 0.287 378 T C 0.705 175.436 174.700 0.051 0.000 1.070 378 T CA -0.664 61.460 62.100 0.041 0.000 1.010 378 T CB 1.034 69.918 68.868 0.027 0.000 1.264 378 T HN 0.370 nan 8.240 nan 0.000 0.532 379 E N 0.220 120.448 120.200 0.047 0.000 2.516 379 E HA -0.038 4.312 4.350 0.000 0.000 0.199 379 E C 0.109 176.743 176.600 0.057 0.000 1.069 379 E CA 0.019 56.448 56.400 0.047 0.000 0.876 379 E CB -0.373 29.352 29.700 0.040 0.000 0.843 379 E HN 0.668 nan 8.360 nan 0.000 0.530 380 D N 2.318 122.757 120.400 0.065 0.000 2.424 380 D HA -0.025 4.615 4.640 0.000 0.000 0.244 380 D C 0.498 176.865 176.300 0.112 0.000 1.134 380 D CA 0.517 54.571 54.000 0.090 0.000 0.881 380 D CB 1.180 42.034 40.800 0.090 0.000 1.191 380 D HN 0.098 nan 8.370 nan 0.000 0.445 381 T N 1.076 115.705 114.554 0.125 0.000 3.214 381 T HA 0.054 4.404 4.350 0.000 0.000 0.264 381 T C 1.644 176.427 174.700 0.139 0.000 1.012 381 T CA -0.554 61.611 62.100 0.109 0.000 0.901 381 T CB -0.521 68.382 68.868 0.058 0.000 1.070 381 T HN 0.314 nan 8.240 nan 0.000 0.561 382 F N 3.076 123.054 119.950 0.046 0.000 2.091 382 F HA -0.057 4.470 4.527 0.000 0.000 0.299 382 F C 2.021 177.853 175.800 0.053 0.000 1.103 382 F CA 1.787 59.818 58.000 0.053 0.000 1.228 382 F CB -0.227 38.805 39.000 0.055 0.000 0.984 382 F HN 0.350 nan 8.300 nan 0.000 0.477 383 I N -1.005 119.740 120.570 0.291 0.000 2.335 383 I HA -0.229 3.941 4.170 0.000 0.000 0.251 383 I C 2.296 178.450 176.117 0.062 0.000 1.129 383 I CA 1.551 62.965 61.300 0.191 0.000 1.402 383 I CB -1.432 36.674 38.000 0.177 0.000 1.069 383 I HN 0.136 nan 8.210 nan 0.000 0.424 384 A N 2.016 124.854 122.820 0.031 0.000 1.873 384 A HA -0.285 4.035 4.320 0.000 0.000 0.218 384 A C 1.766 179.300 177.584 -0.083 0.000 1.193 384 A CA 2.592 54.610 52.037 -0.031 0.000 0.629 384 A CB -1.067 17.908 19.000 -0.042 0.000 0.826 384 A HN 0.579 nan 8.150 nan 0.000 0.447 385 D N -1.022 119.300 120.400 -0.131 0.000 2.224 385 D HA -0.036 4.604 4.640 0.000 0.000 0.205 385 D C 1.658 177.862 176.300 -0.160 0.000 0.965 385 D CA 0.770 54.677 54.000 -0.155 0.000 0.852 385 D CB -0.096 40.575 40.800 -0.216 0.000 0.947 385 D HN 0.362 nan 8.370 nan 0.000 0.494 386 L N 0.005 121.125 121.223 -0.171 0.000 2.179 386 L HA 0.036 4.376 4.340 0.000 0.000 0.208 386 L C 1.931 178.818 176.870 0.028 0.000 1.096 386 L CA 0.869 55.676 54.840 -0.056 0.000 0.779 386 L CB -0.126 41.963 42.059 0.049 0.000 0.922 386 L HN -0.044 nan 8.230 nan 0.000 0.443 387 V N -1.390 118.539 119.914 0.026 0.000 2.515 387 V HA -0.177 3.943 4.120 0.000 0.000 0.250 387 V C 2.234 178.353 176.094 0.041 0.000 1.058 387 V CA 1.767 64.103 62.300 0.061 0.000 1.064 387 V CB 0.175 32.039 31.823 0.069 0.000 0.675 387 V HN 0.317 nan 8.190 nan 0.000 0.461 388 V N 0.475 120.373 119.914 -0.026 0.000 2.346 388 V HA 0.016 4.136 4.120 0.000 0.000 0.244 388 V C 2.714 178.800 176.094 -0.014 0.000 1.037 388 V CA 1.720 63.971 62.300 -0.081 0.000 1.029 388 V CB -1.442 30.221 31.823 -0.267 0.000 0.663 388 V HN 0.571 nan 8.190 nan 0.000 0.454 389 G N 0.375 109.173 108.800 -0.003 0.000 2.553 389 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 389 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 389 G C 1.555 176.511 174.900 0.092 0.000 1.195 389 G CA 1.289 46.419 45.100 0.051 0.000 0.779 389 G HN 0.467 nan 8.290 nan 0.000 0.577 390 L N -0.919 120.366 121.223 0.104 0.000 2.395 390 L HA 0.237 4.577 4.340 0.000 0.000 0.218 390 L C 1.713 178.649 176.870 0.110 0.000 1.130 390 L CA 0.460 55.390 54.840 0.151 0.000 0.826 390 L CB 0.053 42.253 42.059 0.235 0.000 0.941 390 L HN 0.307 nan 8.230 nan 0.000 0.451 391 R N -0.190 120.372 120.500 0.104 0.000 3.423 391 R HA -0.226 4.114 4.340 0.000 0.000 0.271 391 R C 1.254 177.599 176.300 0.074 0.000 1.093 391 R CA 0.633 56.777 56.100 0.074 0.000 0.730 391 R CB -1.534 28.768 30.300 0.003 0.000 1.190 391 R HN 0.503 nan 8.270 nan 0.000 0.437 392 T N -4.356 110.298 114.554 0.167 0.000 2.939 392 T HA 0.226 4.576 4.350 0.000 0.000 0.254 392 T C 1.525 176.327 174.700 0.169 0.000 1.041 392 T CA 1.321 63.564 62.100 0.239 0.000 1.142 392 T CB 0.440 69.478 68.868 0.282 0.000 0.874 392 T HN 0.975 nan 8.240 nan 0.000 0.452 393 G N 1.440 110.327 108.800 0.145 0.000 2.176 393 G HA2 -0.158 3.802 3.960 0.000 0.000 0.232 393 G HA3 -0.158 3.802 3.960 0.000 0.000 0.232 393 G C -0.155 174.859 174.900 0.189 0.000 0.986 393 G CA 0.147 45.325 45.100 0.131 0.000 0.643 393 G HN 1.007 nan 8.290 nan 0.000 0.522 394 Q N -0.554 119.373 119.800 0.212 0.000 2.271 394 Q HA 0.794 5.134 4.340 0.000 0.000 0.268 394 Q C -0.975 175.126 176.000 0.167 0.000 1.021 394 Q CA -1.057 54.901 55.803 0.258 0.000 0.802 394 Q CB 2.789 31.649 28.738 0.202 0.000 1.282 394 Q HN 0.555 nan 8.270 nan 0.000 0.431 395 I N 1.409 122.104 120.570 0.207 0.000 2.686 395 I HA 0.467 4.637 4.170 0.000 0.000 0.295 395 I C -1.619 174.586 176.117 0.145 0.000 1.114 395 I CA -0.848 60.542 61.300 0.149 0.000 1.038 395 I CB 2.322 40.416 38.000 0.155 0.000 1.238 395 I HN 0.701 nan 8.210 nan 0.000 0.420 396 K N 5.129 125.579 120.400 0.082 0.000 2.473 396 K HA 0.300 4.620 4.320 0.000 0.000 0.246 396 K C -0.593 175.899 176.600 -0.181 0.000 1.011 396 K CA -0.211 56.106 56.287 0.049 0.000 0.984 396 K CB 1.197 33.763 32.500 0.110 0.000 1.250 396 K HN 0.715 nan 8.250 nan 0.000 0.454 397 T N 2.107 116.480 114.554 -0.301 0.000 3.200 397 T HA 0.310 4.660 4.350 0.000 0.000 0.284 397 T C 0.271 174.629 174.700 -0.569 0.000 1.009 397 T CA 0.501 62.287 62.100 -0.523 0.000 0.907 397 T CB -0.018 68.765 68.868 -0.141 0.000 1.120 397 T HN 0.970 nan 8.240 nan 0.000 0.534 398 G N 1.227 109.728 108.800 -0.499 0.000 2.660 398 G HA2 0.237 4.197 3.960 0.000 0.000 0.247 398 G HA3 0.237 4.197 3.960 0.000 0.000 0.247 398 G C -0.001 174.826 174.900 -0.121 0.000 1.328 398 G CA -0.494 44.496 45.100 -0.184 0.000 0.884 398 G HN 0.812 nan 8.290 nan 0.000 0.531 399 A N 0.308 123.058 122.820 -0.116 0.000 2.346 399 A HA 0.721 5.041 4.320 0.000 0.000 0.252 399 A C -1.506 175.884 177.584 -0.324 0.000 1.089 399 A CA -0.250 51.636 52.037 -0.251 0.000 0.797 399 A CB 0.227 19.051 19.000 -0.293 0.000 1.047 399 A HN 0.758 nan 8.150 nan 0.000 0.494 400 P HA 0.418 nan 4.420 nan 0.000 0.230 400 P C -0.762 176.280 177.300 -0.429 0.000 1.791 400 P CA 0.607 63.493 63.100 -0.356 0.000 1.020 400 P CB -0.179 31.337 31.700 -0.307 0.000 1.977 401 A N 1.197 123.834 122.820 -0.305 0.000 2.594 401 A HA 0.699 5.019 4.320 0.000 0.000 0.296 401 A C -0.810 176.733 177.584 -0.068 0.000 1.061 401 A CA -0.741 51.191 52.037 -0.175 0.000 0.689 401 A CB 1.219 20.091 19.000 -0.213 0.000 1.280 401 A HN 0.184 nan 8.150 nan 0.000 0.406 402 R N 0.842 121.335 120.500 -0.011 0.000 1.449 402 R HA -0.113 4.227 4.340 0.000 0.000 0.409 402 R C 0.507 176.810 176.300 0.006 0.000 1.293 402 R CA 0.616 56.721 56.100 0.009 0.000 1.031 402 R CB -1.364 28.944 30.300 0.013 0.000 3.144 402 R HN 0.958 nan 8.270 nan 0.000 0.495 403 S N 1.716 117.426 115.700 0.016 0.000 2.537 403 S HA -0.145 4.325 4.470 0.000 0.000 0.240 403 S C 1.537 176.152 174.600 0.025 0.000 0.981 403 S CA 1.257 59.469 58.200 0.019 0.000 0.948 403 S CB -0.085 63.129 63.200 0.023 0.000 0.759 403 S HN 0.722 nan 8.310 nan 0.000 0.531 404 E N 1.093 121.311 120.200 0.031 0.000 2.502 404 E HA -0.005 4.345 4.350 0.000 0.000 0.194 404 E C 1.335 177.963 176.600 0.046 0.000 1.062 404 E CA 0.182 56.608 56.400 0.044 0.000 0.867 404 E CB 0.047 29.778 29.700 0.052 0.000 0.888 404 E HN 0.347 nan 8.360 nan 0.000 0.510 405 R N 0.576 121.091 120.500 0.024 0.000 2.072 405 R HA 0.259 4.599 4.340 0.000 0.000 0.214 405 R C 2.653 178.951 176.300 -0.003 0.000 1.168 405 R CA 0.265 56.363 56.100 -0.003 0.000 1.020 405 R CB -0.839 29.441 30.300 -0.033 0.000 0.914 405 R HN 0.168 nan 8.270 nan 0.000 0.449 406 L N 1.336 122.558 121.223 -0.002 0.000 2.131 406 L HA -0.081 4.259 4.340 0.000 0.000 0.210 406 L C 2.589 179.473 176.870 0.023 0.000 1.092 406 L CA 1.336 56.182 54.840 0.010 0.000 0.759 406 L CB -0.680 41.383 42.059 0.007 0.000 0.903 406 L HN 0.169 nan 8.230 nan 0.000 0.435 407 A N 0.006 122.841 122.820 0.024 0.000 2.032 407 A HA -0.254 4.066 4.320 0.000 0.000 0.221 407 A C 2.235 179.834 177.584 0.026 0.000 1.165 407 A CA 1.918 53.971 52.037 0.027 0.000 0.645 407 A CB -0.293 18.727 19.000 0.034 0.000 0.807 407 A HN 0.275 nan 8.150 nan 0.000 0.453 408 K N -0.134 120.284 120.400 0.030 0.000 2.005 408 K HA 0.140 4.460 4.320 0.000 0.000 0.206 408 K C 1.779 178.391 176.600 0.019 0.000 1.044 408 K CA 1.157 57.460 56.287 0.027 0.000 0.942 408 K CB -0.634 31.889 32.500 0.038 0.000 0.727 408 K HN 0.446 nan 8.250 nan 0.000 0.439 409 L N 1.290 122.550 121.223 0.062 0.000 1.990 409 L HA -0.275 4.065 4.340 0.000 0.000 0.213 409 L C 1.869 178.779 176.870 0.067 0.000 1.072 409 L CA 1.344 56.268 54.840 0.140 0.000 0.755 409 L CB -0.800 41.365 42.059 0.176 0.000 0.889 409 L HN 0.223 nan 8.230 nan 0.000 0.432 410 N N -0.228 118.499 118.700 0.044 0.000 2.137 410 N HA -0.246 4.494 4.740 0.000 0.000 0.190 410 N C 1.891 177.385 175.510 -0.027 0.000 1.017 410 N CA 1.326 54.388 53.050 0.020 0.000 0.859 410 N CB -0.306 38.193 38.487 0.020 0.000 1.002 410 N HN 0.365 nan 8.380 nan 0.000 0.428 411 Q N 0.830 120.606 119.800 -0.040 0.000 2.046 411 Q HA 0.079 4.419 4.340 0.000 0.000 0.200 411 Q C 2.049 177.953 176.000 -0.159 0.000 0.975 411 Q CA 1.058 56.820 55.803 -0.068 0.000 0.836 411 Q CB -0.396 28.316 28.738 -0.045 0.000 0.896 411 Q HN 0.363 nan 8.270 nan 0.000 0.428 412 L N -0.181 120.888 121.223 -0.258 0.000 2.079 412 L HA -0.203 4.137 4.340 0.000 0.000 0.210 412 L C 2.340 178.887 176.870 -0.539 0.000 1.081 412 L CA 0.897 55.397 54.840 -0.567 0.000 0.752 412 L CB -0.480 40.987 42.059 -0.987 0.000 0.896 412 L HN 0.286 nan 8.230 nan 0.000 0.433 413 L N -0.588 120.457 121.223 -0.296 0.000 2.012 413 L HA -0.254 4.086 4.340 0.000 0.000 0.210 413 L C 2.871 179.673 176.870 -0.114 0.000 1.073 413 L CA 1.477 56.245 54.840 -0.120 0.000 0.748 413 L CB -0.463 41.598 42.059 0.003 0.000 0.891 413 L HN 0.227 nan 8.230 nan 0.000 0.431 414 R N -0.351 120.090 120.500 -0.099 0.000 2.105 414 R HA -0.183 4.157 4.340 0.000 0.000 0.239 414 R C 2.164 178.408 176.300 -0.094 0.000 1.135 414 R CA 1.363 57.423 56.100 -0.067 0.000 0.967 414 R CB -0.511 29.767 30.300 -0.038 0.000 0.861 414 R HN 0.288 nan 8.270 nan 0.000 0.442 415 I N 0.803 121.268 120.570 -0.176 0.000 2.202 415 I HA -0.218 3.952 4.170 0.000 0.000 0.242 415 I C 2.555 178.537 176.117 -0.225 0.000 1.091 415 I CA 1.302 62.445 61.300 -0.262 0.000 1.368 415 I CB -0.258 37.473 38.000 -0.448 0.000 1.058 415 I HN 0.176 nan 8.210 nan 0.000 0.410 416 E N 0.706 120.791 120.200 -0.192 0.000 2.033 416 E HA -0.341 4.009 4.350 0.000 0.000 0.199 416 E C 2.196 178.770 176.600 -0.044 0.000 1.011 416 E CA 1.867 58.209 56.400 -0.098 0.000 0.815 416 E CB -0.177 29.495 29.700 -0.046 0.000 0.755 416 E HN 0.519 nan 8.360 nan 0.000 0.451 417 E N 0.410 120.588 120.200 -0.038 0.000 2.097 417 E HA -0.310 4.040 4.350 0.000 0.000 0.196 417 E C 2.048 178.648 176.600 -0.001 0.000 1.000 417 E CA 1.667 58.060 56.400 -0.011 0.000 0.804 417 E CB -0.113 29.581 29.700 -0.009 0.000 0.740 417 E HN 0.345 nan 8.360 nan 0.000 0.454 418 E N 0.284 120.479 120.200 -0.008 0.000 2.031 418 E HA -0.170 4.180 4.350 0.000 0.000 0.193 418 E C 2.289 178.919 176.600 0.050 0.000 0.994 418 E CA 1.157 57.573 56.400 0.026 0.000 0.800 418 E CB -0.096 29.629 29.700 0.042 0.000 0.752 418 E HN 0.356 nan 8.360 nan 0.000 0.447 419 L N 0.171 121.410 121.223 0.027 0.000 2.275 419 L HA -0.022 4.318 4.340 0.000 0.000 0.215 419 L C 1.681 178.592 176.870 0.070 0.000 1.119 419 L CA 0.582 55.468 54.840 0.078 0.000 0.790 419 L CB -1.064 41.027 42.059 0.053 0.000 0.919 419 L HN 0.480 nan 8.230 nan 0.000 0.443 420 G N 0.877 109.703 108.800 0.043 0.000 2.596 420 G HA2 -0.408 3.552 3.960 0.000 0.000 0.295 420 G HA3 -0.408 3.552 3.960 0.000 0.000 0.295 420 G C 0.298 175.224 174.900 0.043 0.000 1.240 420 G CA 0.579 45.703 45.100 0.039 0.000 0.985 420 G HN 0.307 nan 8.290 nan 0.000 0.555 421 D N 1.211 121.634 120.400 0.038 0.000 2.378 421 D HA 0.030 4.670 4.640 0.000 0.000 0.222 421 D C 1.919 178.241 176.300 0.036 0.000 0.980 421 D CA 0.678 54.699 54.000 0.035 0.000 0.907 421 D CB -0.091 40.724 40.800 0.026 0.000 0.899 421 D HN 0.283 nan 8.370 nan 0.000 0.527 422 N N 0.082 118.810 118.700 0.046 0.000 2.434 422 N HA 0.149 4.889 4.740 0.000 0.000 0.196 422 N C -0.536 175.015 175.510 0.069 0.000 1.183 422 N CA 0.110 53.183 53.050 0.039 0.000 0.849 422 N CB 0.384 38.901 38.487 0.049 0.000 0.992 422 N HN 0.055 nan 8.380 nan 0.000 0.460 423 A N -0.203 122.668 122.820 0.084 0.000 2.449 423 A HA 0.663 4.983 4.320 0.000 0.000 0.302 423 A C -0.574 177.075 177.584 0.109 0.000 1.048 423 A CA -0.649 51.458 52.037 0.116 0.000 0.708 423 A CB 1.468 20.528 19.000 0.101 0.000 1.274 423 A HN -0.053 nan 8.150 nan 0.000 0.410 424 V N -0.728 119.264 119.914 0.131 0.000 2.735 424 V HA 0.791 4.911 4.120 0.000 0.000 0.310 424 V C -0.597 175.636 176.094 0.232 0.000 1.061 424 V CA -0.835 61.556 62.300 0.153 0.000 0.913 424 V CB 1.434 33.322 31.823 0.108 0.000 1.005 424 V HN 0.965 nan 8.190 nan 0.000 0.428 425 F N 3.839 123.842 119.950 0.088 0.000 2.420 425 F HA 0.686 5.213 4.527 0.000 0.000 0.352 425 F C 1.433 177.301 175.800 0.113 0.000 1.108 425 F CA 0.153 58.220 58.000 0.112 0.000 1.162 425 F CB 1.576 40.637 39.000 0.101 0.000 1.118 425 F HN 0.876 nan 8.300 nan 0.000 0.510 426 A N 5.103 127.777 122.820 -0.244 0.000 1.927 426 A HA 0.068 4.388 4.320 0.000 0.000 0.220 426 A C 2.166 179.654 177.584 -0.161 0.000 1.185 426 A CA 2.030 53.976 52.037 -0.152 0.000 0.639 426 A CB -1.613 17.338 19.000 -0.081 0.000 0.820 426 A HN 1.796 nan 8.150 nan 0.000 0.451 427 G N -1.277 107.221 108.800 -0.504 0.000 2.620 427 G HA2 -0.372 3.588 3.960 0.000 0.000 0.315 427 G HA3 -0.372 3.588 3.960 0.000 0.000 0.315 427 G C 0.762 175.695 174.900 0.055 0.000 1.179 427 G CA 0.566 45.580 45.100 -0.142 0.000 0.971 427 G HN 0.441 nan 8.290 nan 0.000 0.544 428 E N 1.841 122.133 120.200 0.152 0.000 2.442 428 E HA 0.037 4.387 4.350 0.000 0.000 0.195 428 E C 1.177 177.935 176.600 0.263 0.000 1.030 428 E CA 0.192 56.738 56.400 0.244 0.000 0.869 428 E CB -0.064 29.734 29.700 0.164 0.000 0.857 428 E HN 0.509 nan 8.360 nan 0.000 0.505 429 N N 1.343 120.144 118.700 0.169 0.000 2.455 429 N HA 0.019 4.759 4.740 0.000 0.000 0.258 429 N C 1.120 176.681 175.510 0.086 0.000 1.158 429 N CA -0.094 53.006 53.050 0.082 0.000 0.893 429 N CB -0.104 38.426 38.487 0.073 0.000 1.173 429 N HN 0.123 nan 8.380 nan 0.000 0.503 430 F N 1.076 121.063 119.950 0.061 0.000 2.027 430 F HA -0.239 4.288 4.527 0.000 0.000 0.297 430 F C 2.402 178.279 175.800 0.129 0.000 1.129 430 F CA 1.263 59.313 58.000 0.084 0.000 1.195 430 F CB -1.276 37.825 39.000 0.169 0.000 0.960 430 F HN 0.129 nan 8.300 nan 0.000 0.485 431 H N -0.471 118.173 119.070 -0.711 0.000 2.362 431 H HA -0.227 4.329 4.556 0.000 0.000 0.294 431 H C 0.773 175.902 175.328 -0.333 0.000 1.113 431 H CA 2.463 58.177 56.048 -0.557 0.000 1.253 431 H CB -0.686 28.628 29.762 -0.748 0.000 1.363 431 H HN 0.633 nan 8.280 nan 0.000 0.494 432 H N -1.252 117.751 119.070 -0.111 0.000 2.481 432 H HA 0.243 4.799 4.556 0.000 0.000 0.273 432 H C 1.692 177.006 175.328 -0.024 0.000 1.145 432 H CA 0.122 56.123 56.048 -0.080 0.000 0.964 432 H CB 0.516 30.247 29.762 -0.051 0.000 1.722 432 H HN 0.458 nan 8.280 nan 0.000 0.573 433 G N 0.783 109.640 108.800 0.095 0.000 2.469 433 G HA2 -0.345 3.615 3.960 0.000 0.000 0.220 433 G HA3 -0.345 3.615 3.960 0.000 0.000 0.220 433 G C 1.612 176.531 174.900 0.031 0.000 1.136 433 G CA 1.176 46.320 45.100 0.075 0.000 0.759 433 G HN 0.587 nan 8.290 nan 0.000 0.562 434 D N 1.022 121.420 120.400 -0.005 0.000 2.127 434 D HA -0.156 4.484 4.640 0.000 0.000 0.190 434 D C 0.854 177.058 176.300 -0.159 0.000 1.000 434 D CA 1.159 55.029 54.000 -0.217 0.000 0.839 434 D CB -0.303 40.032 40.800 -0.776 0.000 0.955 434 D HN 0.281 nan 8.370 nan 0.000 0.446 435 K N 0.159 120.502 120.400 -0.095 0.000 2.562 435 K HA 0.463 4.783 4.320 0.000 0.000 0.206 435 K C -0.704 175.871 176.600 -0.043 0.000 1.033 435 K CA -0.508 55.729 56.287 -0.083 0.000 1.029 435 K CB 1.433 33.864 32.500 -0.115 0.000 1.393 435 K HN 0.158 nan 8.250 nan 0.000 0.539 436 L N 0.000 121.208 121.223 -0.025 0.000 2.949 436 L HA 0.000 4.340 4.340 0.000 0.000 0.249 436 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 436 L CB 0.000 42.074 42.059 0.025 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502