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 1ebg_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 V N 3.204 123.156 119.914 0.065 0.000 2.470 2 V HA 0.273 4.393 4.120 0.000 0.000 0.276 2 V C 1.350 177.499 176.094 0.091 0.000 1.040 2 V CA 1.037 63.404 62.300 0.110 0.000 1.008 2 V CB 0.916 32.866 31.823 0.212 0.000 0.990 2 V HN 1.086 nan 8.190 nan 0.000 0.477 3 S N 3.445 119.193 115.700 0.081 0.000 2.483 3 S HA 0.229 4.699 4.470 0.000 0.000 0.221 3 S C 0.512 175.151 174.600 0.065 0.000 1.030 3 S CA -0.068 58.169 58.200 0.061 0.000 0.925 3 S CB 0.415 63.642 63.200 0.046 0.000 0.795 3 S HN 0.669 nan 8.310 nan 0.000 0.511 4 K N 0.676 121.120 120.400 0.075 0.000 2.546 4 K HA 0.575 4.895 4.320 0.000 0.000 0.264 4 K C -2.262 174.383 176.600 0.076 0.000 0.937 4 K CA -0.499 55.831 56.287 0.072 0.000 0.833 4 K CB 2.490 35.018 32.500 0.047 0.000 1.378 4 K HN -0.010 nan 8.250 nan 0.000 0.432 5 V N 3.928 123.890 119.914 0.080 0.000 2.483 5 V HA 0.483 4.603 4.120 0.000 0.000 0.297 5 V C -1.336 174.840 176.094 0.137 0.000 1.027 5 V CA -0.793 61.532 62.300 0.041 0.000 0.855 5 V CB 1.251 33.039 31.823 -0.058 0.000 0.995 5 V HN 0.769 nan 8.190 nan 0.000 0.424 6 Y N 3.473 123.750 120.300 -0.037 0.000 2.562 6 Y HA 0.852 5.402 4.550 -0.000 0.000 0.345 6 Y C -0.520 175.359 175.900 -0.036 0.000 1.045 6 Y CA -0.517 57.567 58.100 -0.027 0.000 1.028 6 Y CB 2.139 40.592 38.460 -0.012 0.000 1.297 6 Y HN 0.806 nan 8.280 nan 0.000 0.463 7 A N 4.847 127.150 122.820 -0.862 0.000 2.539 7 A HA 0.943 5.263 4.320 0.000 0.000 0.296 7 A C -1.502 175.579 177.584 -0.839 0.000 1.073 7 A CA -0.900 50.752 52.037 -0.642 0.000 0.700 7 A CB 1.911 20.701 19.000 -0.350 0.000 1.296 7 A HN 0.947 nan 8.150 nan 0.000 0.405 8 R N -0.247 119.987 120.500 -0.443 0.000 2.764 8 R HA 0.772 5.112 4.340 0.000 0.000 0.270 8 R C -0.963 175.219 176.300 -0.198 0.000 1.014 8 R CA -0.399 55.536 56.100 -0.276 0.000 0.904 8 R CB 1.482 31.707 30.300 -0.125 0.000 1.236 8 R HN 0.670 nan 8.270 nan 0.000 0.466 9 S N 0.959 116.555 115.700 -0.174 0.000 2.475 9 S HA 0.519 4.989 4.470 0.000 0.000 0.281 9 S C -0.001 174.467 174.600 -0.220 0.000 1.198 9 S CA -0.402 57.647 58.200 -0.253 0.000 1.063 9 S CB 0.699 63.699 63.200 -0.333 0.000 0.972 9 S HN 0.585 nan 8.310 nan 0.000 0.486 10 V N 3.464 123.224 119.914 -0.256 0.000 3.145 10 V HA 0.756 4.876 4.120 0.000 0.000 0.311 10 V C -1.749 174.155 176.094 -0.317 0.000 1.238 10 V CA -1.037 61.172 62.300 -0.151 0.000 1.066 10 V CB 0.892 32.706 31.823 -0.014 0.000 1.144 10 V HN 0.774 nan 8.190 nan 0.000 0.465 11 Y N 0.977 121.248 120.300 -0.048 0.000 2.409 11 Y HA 0.628 5.179 4.550 0.001 0.000 0.339 11 Y C 0.229 176.107 175.900 -0.037 0.000 1.033 11 Y CA -0.508 57.563 58.100 -0.048 0.000 1.094 11 Y CB 1.302 39.760 38.460 -0.004 0.000 1.210 11 Y HN 0.986 nan 8.280 nan 0.000 0.456 12 D N -0.859 119.590 120.400 0.082 0.000 2.447 12 D HA 0.062 4.702 4.640 0.000 0.000 0.265 12 D C 1.021 177.363 176.300 0.068 0.000 1.250 12 D CA -0.246 53.780 54.000 0.042 0.000 1.046 12 D CB 0.499 41.292 40.800 -0.012 0.000 1.095 12 D HN 0.420 nan 8.370 nan 0.000 0.555 13 S N -1.235 114.486 115.700 0.034 0.000 2.547 13 S HA -0.107 4.363 4.470 0.000 0.000 0.235 13 S C 1.443 176.060 174.600 0.027 0.000 0.980 13 S CA 0.400 58.618 58.200 0.029 0.000 0.941 13 S CB -0.367 62.840 63.200 0.013 0.000 0.763 13 S HN 0.517 nan 8.310 nan 0.000 0.532 14 R N 0.055 120.575 120.500 0.034 0.000 2.397 14 R HA 0.308 4.649 4.340 0.000 0.000 0.241 14 R C 1.182 177.525 176.300 0.072 0.000 0.914 14 R CA 0.431 56.554 56.100 0.038 0.000 1.071 14 R CB 0.420 30.736 30.300 0.027 0.000 1.116 14 R HN 0.533 nan 8.270 nan 0.000 0.524 15 G N 0.966 109.833 108.800 0.112 0.000 2.132 15 G HA2 -0.268 3.692 3.960 0.000 0.000 0.234 15 G HA3 -0.268 3.692 3.960 0.000 0.000 0.234 15 G C -0.494 174.582 174.900 0.293 0.000 0.989 15 G CA -0.175 45.039 45.100 0.189 0.000 0.676 15 G HN 0.376 nan 8.290 nan 0.000 0.522 16 N N 1.219 120.017 118.700 0.164 0.000 2.417 16 N HA 0.608 5.348 4.740 0.000 0.000 0.300 16 N C -2.676 172.749 175.510 -0.141 0.000 1.102 16 N CA -1.770 51.309 53.050 0.047 0.000 0.886 16 N CB 1.972 40.456 38.487 -0.005 0.000 1.203 16 N HN 0.013 nan 8.380 nan 0.000 0.496 17 P HA 0.109 nan 4.420 nan 0.000 0.270 17 P C -0.522 176.522 177.300 -0.428 0.000 1.223 17 P CA -0.026 62.642 63.100 -0.721 0.000 0.785 17 P CB 0.892 31.947 31.700 -1.074 0.000 0.923 18 T N -0.291 114.023 114.554 -0.399 0.000 2.749 18 T HA 0.315 4.665 4.350 0.000 0.000 0.310 18 T C -1.467 173.088 174.700 -0.241 0.000 1.496 18 T CA -0.550 61.394 62.100 -0.260 0.000 1.006 18 T CB 0.582 69.348 68.868 -0.171 0.000 1.457 18 T HN -0.028 nan 8.240 nan 0.000 0.497 19 V N 2.924 122.726 119.914 -0.187 0.000 2.461 19 V HA 0.491 4.611 4.120 0.000 0.000 0.275 19 V C 0.293 176.305 176.094 -0.136 0.000 1.047 19 V CA -0.234 61.963 62.300 -0.171 0.000 0.955 19 V CB 1.012 32.740 31.823 -0.159 0.000 0.988 19 V HN 0.810 nan 8.190 nan 0.000 0.471 20 E N 4.444 124.561 120.200 -0.138 0.000 2.165 20 E HA 0.606 4.956 4.350 0.000 0.000 0.266 20 E C -1.647 174.886 176.600 -0.110 0.000 0.889 20 E CA -0.482 55.860 56.400 -0.096 0.000 0.756 20 E CB 1.997 31.660 29.700 -0.062 0.000 1.131 20 E HN 0.461 nan 8.360 nan 0.000 0.411 21 V N 4.181 124.048 119.914 -0.078 0.000 2.581 21 V HA 0.366 4.486 4.120 0.000 0.000 0.303 21 V C -0.530 175.561 176.094 -0.006 0.000 1.041 21 V CA -0.646 61.610 62.300 -0.074 0.000 0.907 21 V CB 1.909 33.679 31.823 -0.088 0.000 0.994 21 V HN 0.756 nan 8.190 nan 0.000 0.442 22 E N 3.776 123.996 120.200 0.035 0.000 2.191 22 E HA 0.504 4.854 4.350 0.000 0.000 0.263 22 E C -1.292 175.362 176.600 0.091 0.000 0.881 22 E CA -0.480 55.974 56.400 0.090 0.000 0.757 22 E CB 2.477 32.266 29.700 0.148 0.000 1.147 22 E HN 0.464 nan 8.360 nan 0.000 0.414 23 L N 2.842 124.130 121.223 0.108 0.000 2.287 23 L HA 0.411 4.751 4.340 0.000 0.000 0.287 23 L C -0.702 176.285 176.870 0.195 0.000 1.022 23 L CA -0.283 54.623 54.840 0.110 0.000 0.814 23 L CB 1.582 43.690 42.059 0.083 0.000 1.217 23 L HN 0.489 nan 8.230 nan 0.000 0.420 24 T N 2.149 116.788 114.554 0.142 0.000 2.758 24 T HA 0.488 4.838 4.350 0.000 0.000 0.285 24 T C 0.054 174.849 174.700 0.158 0.000 0.981 24 T CA -0.444 61.741 62.100 0.142 0.000 0.965 24 T CB 1.295 70.205 68.868 0.070 0.000 0.927 24 T HN 0.723 nan 8.240 nan 0.000 0.448 25 T N -0.174 114.511 114.554 0.219 0.000 2.888 25 T HA 0.425 4.775 4.350 0.000 0.000 0.288 25 T C 1.052 175.836 174.700 0.139 0.000 1.063 25 T CA -0.929 61.273 62.100 0.169 0.000 1.010 25 T CB 1.344 70.307 68.868 0.158 0.000 1.214 25 T HN 0.379 nan 8.240 nan 0.000 0.533 26 E N 0.373 120.629 120.200 0.093 0.000 2.209 26 E HA -0.075 4.275 4.350 0.000 0.000 0.196 26 E C 1.470 178.121 176.600 0.084 0.000 0.993 26 E CA 0.997 57.437 56.400 0.067 0.000 0.819 26 E CB -0.182 29.543 29.700 0.041 0.000 0.745 26 E HN 0.493 nan 8.360 nan 0.000 0.477 27 K N 0.485 120.971 120.400 0.145 0.000 2.404 27 K HA 0.237 4.557 4.320 0.000 0.000 0.194 27 K C 0.572 177.298 176.600 0.210 0.000 1.023 27 K CA 0.642 57.041 56.287 0.187 0.000 1.094 27 K CB 0.797 33.437 32.500 0.234 0.000 0.841 27 K HN 0.230 nan 8.250 nan 0.000 0.523 28 G N 0.277 109.168 108.800 0.151 0.000 2.353 28 G HA2 -0.145 3.815 3.960 0.000 0.000 0.615 28 G HA3 -0.145 3.815 3.960 0.000 0.000 0.615 28 G C -1.299 173.428 174.900 -0.289 0.000 1.280 28 G CA -0.999 44.033 45.100 -0.114 0.000 1.000 28 G HN -0.109 nan 8.290 nan 0.000 0.516 29 V N 0.516 120.108 119.914 -0.538 0.000 2.407 29 V HA 0.681 4.802 4.120 0.000 0.000 0.278 29 V C -0.366 175.239 176.094 -0.815 0.000 1.037 29 V CA -0.204 61.838 62.300 -0.430 0.000 0.900 29 V CB 0.800 32.496 31.823 -0.211 0.000 0.983 29 V HN 0.567 nan 8.190 nan 0.000 0.459 30 F N 4.203 124.166 119.950 0.022 0.000 2.482 30 F HA 0.705 5.232 4.527 0.001 0.000 0.331 30 F C 0.252 176.069 175.800 0.028 0.000 1.115 30 F CA -0.624 57.392 58.000 0.028 0.000 0.955 30 F CB 1.551 40.568 39.000 0.029 0.000 1.136 30 F HN 0.391 nan 8.300 nan 0.000 0.452 31 R N 1.543 122.138 120.500 0.158 0.000 2.803 31 R HA 0.835 5.175 4.340 0.000 0.000 0.276 31 R C -1.207 175.156 176.300 0.106 0.000 0.978 31 R CA -0.556 55.605 56.100 0.101 0.000 0.939 31 R CB 2.027 32.359 30.300 0.054 0.000 1.179 31 R HN 0.784 nan 8.270 nan 0.000 0.472 32 S N 4.044 119.778 115.700 0.056 0.000 2.536 32 S HA 0.542 5.012 4.470 0.000 0.000 0.271 32 S C -0.885 173.709 174.600 -0.009 0.000 1.134 32 S CA -0.865 57.354 58.200 0.032 0.000 0.897 32 S CB 1.199 64.403 63.200 0.006 0.000 1.094 32 S HN 0.564 nan 8.310 nan 0.000 0.473 33 I N 2.756 123.321 120.570 -0.008 0.000 2.465 33 I HA 0.481 4.651 4.170 0.000 0.000 0.291 33 I C -0.719 175.370 176.117 -0.045 0.000 1.014 33 I CA -1.286 59.997 61.300 -0.029 0.000 1.093 33 I CB 2.151 40.147 38.000 -0.007 0.000 1.267 33 I HN 0.424 nan 8.210 nan 0.000 0.431 34 V N 7.272 127.144 119.914 -0.070 0.000 2.465 34 V HA 0.321 4.441 4.120 0.000 0.000 0.279 34 V C -1.784 174.273 176.094 -0.063 0.000 1.045 34 V CA -1.273 60.981 62.300 -0.076 0.000 0.938 34 V CB 1.118 32.884 31.823 -0.095 0.000 0.986 34 V HN 0.626 nan 8.190 nan 0.000 0.467 35 P HA 0.314 nan 4.420 nan 0.000 0.279 35 P C -0.749 176.517 177.300 -0.057 0.000 1.276 35 P CA -0.484 62.591 63.100 -0.042 0.000 0.801 35 P CB 1.389 33.075 31.700 -0.024 0.000 1.127 36 S N -1.071 114.593 115.700 -0.060 0.000 2.619 36 S HA 0.626 5.096 4.470 0.000 0.000 0.280 36 S C -0.174 174.391 174.600 -0.058 0.000 1.150 36 S CA -0.639 57.526 58.200 -0.058 0.000 0.978 36 S CB 0.416 63.579 63.200 -0.061 0.000 1.041 36 S HN 0.651 nan 8.310 nan 0.000 0.485 37 G N 1.842 110.616 108.800 -0.044 0.000 2.528 37 G HA2 0.618 4.578 3.960 0.000 0.000 0.289 37 G HA3 0.618 4.578 3.960 0.000 0.000 0.289 37 G C 0.693 175.593 174.900 0.001 0.000 1.192 37 G CA -0.037 45.046 45.100 -0.030 0.000 0.921 37 G HN 0.994 nan 8.290 nan 0.000 0.512 38 A N -0.182 122.668 122.820 0.051 0.000 2.011 38 A HA 0.339 4.659 4.320 0.000 0.000 0.204 38 A C 1.741 179.368 177.584 0.072 0.000 1.520 38 A CA 1.095 53.181 52.037 0.082 0.000 0.819 38 A CB -0.316 18.773 19.000 0.148 0.000 1.087 38 A HN 1.253 nan 8.150 nan 0.000 0.526 39 S N 2.135 117.886 115.700 0.085 0.000 4.087 39 S HA 0.359 4.829 4.470 0.000 0.000 0.213 39 S C 0.192 174.789 174.600 -0.006 0.000 1.415 39 S CA 0.153 58.361 58.200 0.013 0.000 0.893 39 S CB -1.151 62.025 63.200 -0.040 0.000 1.529 39 S HN 0.622 nan 8.310 nan 0.000 0.457 40 T N 0.110 114.659 114.554 -0.009 0.000 2.817 40 T HA 0.610 4.960 4.350 0.000 0.000 0.293 40 T C 0.765 175.442 174.700 -0.039 0.000 0.964 40 T CA -0.498 61.590 62.100 -0.020 0.000 1.085 40 T CB 1.041 69.898 68.868 -0.017 0.000 0.921 40 T HN 0.552 nan 8.240 nan 0.000 0.502 41 G N 1.253 110.030 108.800 -0.039 0.000 2.544 41 G HA2 0.343 4.304 3.960 0.000 0.000 0.242 41 G HA3 0.343 4.304 3.960 0.000 0.000 0.242 41 G C 1.233 176.080 174.900 -0.088 0.000 1.247 41 G CA -0.397 44.670 45.100 -0.054 0.000 0.840 41 G HN 1.193 nan 8.290 nan 0.000 0.578 42 V N -0.736 119.068 119.914 -0.183 0.000 2.594 42 V HA -0.127 3.993 4.120 0.000 0.000 0.253 42 V C 1.823 177.725 176.094 -0.320 0.000 1.069 42 V CA 1.952 64.081 62.300 -0.285 0.000 1.082 42 V CB -1.208 30.354 31.823 -0.434 0.000 0.680 42 V HN 0.734 nan 8.190 nan 0.000 0.469 43 H N 0.121 119.183 119.070 -0.014 0.000 2.539 43 H HA 0.285 4.841 4.556 0.000 0.000 0.267 43 H C 0.854 176.173 175.328 -0.015 0.000 0.982 43 H CA -0.083 55.959 56.048 -0.010 0.000 1.146 43 H CB 0.055 29.813 29.762 -0.006 0.000 1.382 43 H HN 0.575 nan 8.280 nan 0.000 0.577 44 E N 1.160 121.389 120.200 0.048 0.000 2.415 44 E HA 0.221 4.571 4.350 0.000 0.000 0.262 44 E C 0.286 176.894 176.600 0.014 0.000 1.038 44 E CA -0.236 56.177 56.400 0.023 0.000 0.921 44 E CB 0.862 30.561 29.700 -0.003 0.000 0.950 44 E HN 0.343 nan 8.360 nan 0.000 0.438 45 A N 2.414 125.236 122.820 0.004 0.000 2.492 45 A HA 0.033 4.353 4.320 0.000 0.000 0.236 45 A C -0.060 177.516 177.584 -0.013 0.000 1.078 45 A CA -0.338 51.696 52.037 -0.005 0.000 0.773 45 A CB 0.159 19.150 19.000 -0.015 0.000 1.023 45 A HN 0.527 nan 8.150 nan 0.000 0.504 46 L N 0.900 122.114 121.223 -0.015 0.000 2.477 46 L HA 0.162 4.502 4.340 0.000 0.000 0.272 46 L C 0.636 177.489 176.870 -0.028 0.000 1.157 46 L CA 0.469 55.298 54.840 -0.018 0.000 0.889 46 L CB 0.215 42.267 42.059 -0.012 0.000 1.158 46 L HN 0.750 nan 8.230 nan 0.000 0.473 47 E N 5.635 125.817 120.200 -0.029 0.000 2.130 47 E HA 0.216 4.566 4.350 0.000 0.000 0.284 47 E C -0.777 175.805 176.600 -0.030 0.000 1.018 47 E CA -0.766 55.610 56.400 -0.039 0.000 0.817 47 E CB 1.060 30.736 29.700 -0.040 0.000 1.078 47 E HN 0.693 nan 8.360 nan 0.000 0.396 48 M N 5.472 125.050 119.600 -0.035 0.000 2.120 48 M HA 0.267 4.747 4.480 0.000 0.000 0.354 48 M C -1.044 175.249 176.300 -0.012 0.000 1.287 48 M CA -0.024 55.270 55.300 -0.010 0.000 1.103 48 M CB 0.500 33.087 32.600 -0.022 0.000 1.623 48 M HN 0.356 nan 8.290 nan 0.000 0.471 49 R N 3.318 123.825 120.500 0.011 0.000 2.740 49 R HA 0.315 4.655 4.340 0.000 0.000 0.282 49 R C -0.168 176.154 176.300 0.037 0.000 0.969 49 R CA -0.771 55.331 56.100 0.003 0.000 0.918 49 R CB 1.303 31.600 30.300 -0.005 0.000 1.175 49 R HN 0.690 nan 8.270 nan 0.000 0.464 50 D N 0.630 121.055 120.400 0.040 0.000 2.117 50 D HA -0.016 4.624 4.640 0.000 0.000 0.198 50 D C 1.157 177.478 176.300 0.034 0.000 0.982 50 D CA 1.751 55.780 54.000 0.049 0.000 0.828 50 D CB 0.066 40.916 40.800 0.084 0.000 0.967 50 D HN 0.929 nan 8.370 nan 0.000 0.464 51 G N 1.144 109.973 108.800 0.048 0.000 2.143 51 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 51 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 51 G C -0.121 174.805 174.900 0.044 0.000 0.991 51 G CA 0.295 45.419 45.100 0.040 0.000 0.689 51 G HN 0.371 nan 8.290 nan 0.000 0.522 52 D N 0.269 120.709 120.400 0.067 0.000 2.422 52 D HA 0.452 5.092 4.640 0.000 0.000 0.227 52 D C 1.531 177.870 176.300 0.066 0.000 1.190 52 D CA -0.553 53.482 54.000 0.059 0.000 0.905 52 D CB 0.558 41.400 40.800 0.071 0.000 1.034 52 D HN 0.137 nan 8.370 nan 0.000 0.507 53 K N 0.795 121.222 120.400 0.044 0.000 2.360 53 K HA -0.114 4.206 4.320 0.000 0.000 0.201 53 K C 1.774 178.388 176.600 0.025 0.000 1.046 53 K CA 0.939 57.250 56.287 0.040 0.000 0.940 53 K CB -0.052 32.465 32.500 0.028 0.000 0.748 53 K HN 0.365 nan 8.250 nan 0.000 0.465 54 S N -0.779 114.927 115.700 0.009 0.000 2.593 54 S HA 0.115 4.585 4.470 0.000 0.000 0.217 54 S C 0.288 174.850 174.600 -0.064 0.000 0.966 54 S CA -0.119 58.068 58.200 -0.023 0.000 0.914 54 S CB 0.139 63.321 63.200 -0.029 0.000 0.776 54 S HN -0.014 nan 8.310 nan 0.000 0.523 55 K N 0.575 120.953 120.400 -0.036 0.000 2.507 55 K HA 0.335 4.655 4.320 0.000 0.000 0.252 55 K C -0.962 175.686 176.600 0.080 0.000 0.943 55 K CA -0.625 55.573 56.287 -0.148 0.000 0.808 55 K CB 0.848 33.251 32.500 -0.162 0.000 1.142 55 K HN 0.160 nan 8.250 nan 0.000 0.426 56 W N 4.965 126.287 121.300 0.036 0.000 5.271 56 W HA -0.302 4.359 4.660 0.001 0.000 0.364 56 W C -0.310 176.228 176.519 0.030 0.000 1.342 56 W CA 0.664 58.035 57.345 0.043 0.000 0.899 56 W CB -1.808 27.667 29.460 0.026 0.000 2.450 56 W HN 0.811 nan 8.180 nan 0.000 1.508 57 M N -1.818 117.883 119.600 0.168 0.000 2.503 57 M HA -0.266 4.214 4.480 0.000 0.000 0.199 57 M C 1.277 177.650 176.300 0.122 0.000 0.466 57 M CA 2.205 57.577 55.300 0.120 0.000 0.510 57 M CB -2.634 30.033 32.600 0.111 0.000 1.858 57 M HN 0.983 nan 8.290 nan 0.000 0.799 58 G N -0.113 108.775 108.800 0.145 0.000 2.179 58 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 58 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 58 G C 0.631 175.597 174.900 0.110 0.000 0.977 58 G CA 0.670 45.839 45.100 0.116 0.000 0.641 58 G HN 0.586 nan 8.290 nan 0.000 0.533 59 K N 0.944 121.428 120.400 0.141 0.000 2.446 59 K HA 0.340 4.660 4.320 0.000 0.000 0.203 59 K C 1.560 178.130 176.600 -0.050 0.000 1.027 59 K CA 0.147 56.464 56.287 0.050 0.000 1.166 59 K CB 0.655 33.175 32.500 0.034 0.000 0.869 59 K HN 0.406 nan 8.250 nan 0.000 0.504 60 G N 0.852 109.674 108.800 0.037 0.000 2.664 60 G HA2 0.135 4.095 3.960 0.000 0.000 0.242 60 G HA3 0.135 4.095 3.960 0.000 0.000 0.242 60 G C 0.666 175.442 174.900 -0.208 0.000 1.225 60 G CA -0.304 44.693 45.100 -0.172 0.000 0.849 60 G HN 0.125 nan 8.290 nan 0.000 0.581 61 V N -0.784 118.934 119.914 -0.326 0.000 3.111 61 V HA 0.293 4.413 4.120 0.000 0.000 0.343 61 V C 1.747 177.757 176.094 -0.140 0.000 1.417 61 V CA -0.092 62.081 62.300 -0.212 0.000 1.142 61 V CB -0.575 31.092 31.823 -0.259 0.000 1.114 61 V HN 0.603 nan 8.190 nan 0.000 0.520 62 L N -0.287 120.893 121.223 -0.073 0.000 2.081 62 L HA -0.171 4.170 4.340 0.000 0.000 0.212 62 L C 2.657 179.557 176.870 0.051 0.000 1.080 62 L CA 2.654 57.497 54.840 0.005 0.000 0.754 62 L CB -0.942 41.172 42.059 0.091 0.000 0.893 62 L HN 0.603 nan 8.230 nan 0.000 0.433 63 H N 0.042 119.089 119.070 -0.039 0.000 2.293 63 H HA -0.177 4.379 4.556 0.000 0.000 0.300 63 H C 2.244 177.542 175.328 -0.050 0.000 1.082 63 H CA 1.275 57.303 56.048 -0.032 0.000 1.308 63 H CB 0.337 30.085 29.762 -0.023 0.000 1.375 63 H HN 0.354 nan 8.280 nan 0.000 0.495 64 A N 0.507 123.229 122.820 -0.164 0.000 1.908 64 A HA -0.134 4.186 4.320 0.000 0.000 0.218 64 A C 2.718 180.189 177.584 -0.188 0.000 1.181 64 A CA 1.612 53.514 52.037 -0.225 0.000 0.627 64 A CB -0.933 17.969 19.000 -0.162 0.000 0.818 64 A HN 0.325 nan 8.150 nan 0.000 0.445 65 V N 0.136 119.958 119.914 -0.153 0.000 2.343 65 V HA -0.281 3.839 4.120 0.000 0.000 0.247 65 V C 2.563 178.580 176.094 -0.129 0.000 1.051 65 V CA 2.471 64.675 62.300 -0.160 0.000 1.036 65 V CB -0.601 31.124 31.823 -0.162 0.000 0.654 65 V HN 0.716 nan 8.190 nan 0.000 0.451 66 K N -0.067 120.284 120.400 -0.082 0.000 2.148 66 K HA -0.179 4.142 4.320 0.000 0.000 0.204 66 K C 1.999 178.561 176.600 -0.064 0.000 1.050 66 K CA 1.424 57.689 56.287 -0.037 0.000 0.942 66 K CB -0.133 32.388 32.500 0.034 0.000 0.724 66 K HN 0.414 nan 8.250 nan 0.000 0.446 67 N N 0.449 119.065 118.700 -0.141 0.000 2.104 67 N HA -0.148 4.592 4.740 0.000 0.000 0.190 67 N C 1.729 177.188 175.510 -0.085 0.000 1.024 67 N CA 1.296 54.260 53.050 -0.144 0.000 0.853 67 N CB -0.295 38.051 38.487 -0.235 0.000 1.008 67 N HN 0.010 nan 8.380 nan 0.000 0.424 68 V N 1.784 121.638 119.914 -0.101 0.000 2.307 68 V HA -0.157 3.963 4.120 0.000 0.000 0.245 68 V C 1.897 177.965 176.094 -0.043 0.000 1.045 68 V CA 1.360 63.612 62.300 -0.081 0.000 1.024 68 V CB -0.470 31.279 31.823 -0.124 0.000 0.651 68 V HN 0.296 nan 8.190 nan 0.000 0.449 69 N N 0.383 119.052 118.700 -0.052 0.000 2.142 69 N HA -0.128 4.613 4.740 0.000 0.000 0.186 69 N C 1.405 176.939 175.510 0.040 0.000 1.023 69 N CA 1.608 54.661 53.050 0.005 0.000 0.852 69 N CB -0.255 38.238 38.487 0.011 0.000 0.998 69 N HN 0.486 nan 8.380 nan 0.000 0.424 70 D N -0.847 119.568 120.400 0.026 0.000 2.392 70 D HA 0.105 4.745 4.640 0.000 0.000 0.206 70 D C 1.746 178.072 176.300 0.043 0.000 1.046 70 D CA 0.200 54.224 54.000 0.040 0.000 0.865 70 D CB 0.621 41.444 40.800 0.039 0.000 0.969 70 D HN 0.025 nan 8.370 nan 0.000 0.509 71 V N 0.281 120.214 119.914 0.032 0.000 2.721 71 V HA 0.090 4.210 4.120 0.000 0.000 0.236 71 V C 2.301 178.444 176.094 0.081 0.000 1.116 71 V CA 0.187 62.512 62.300 0.042 0.000 1.148 71 V CB 0.050 31.880 31.823 0.011 0.000 0.886 71 V HN -0.001 nan 8.190 nan 0.000 0.490 72 I N 0.995 121.611 120.570 0.076 0.000 2.252 72 I HA -0.164 4.006 4.170 0.000 0.000 0.245 72 I C 2.704 178.946 176.117 0.207 0.000 1.102 72 I CA 1.364 62.755 61.300 0.153 0.000 1.385 72 I CB -0.558 37.494 38.000 0.088 0.000 1.064 72 I HN 0.302 nan 8.210 nan 0.000 0.414 73 A N 2.007 124.900 122.820 0.121 0.000 1.848 73 A HA -0.188 4.132 4.320 0.000 0.000 0.217 73 A C 0.115 177.802 177.584 0.171 0.000 1.220 73 A CA 2.334 54.447 52.037 0.127 0.000 0.645 73 A CB -2.266 16.788 19.000 0.090 0.000 0.842 73 A HN 0.269 nan 8.150 nan 0.000 0.451 74 P HA -0.137 nan 4.420 nan 0.000 0.215 74 P C 1.533 178.918 177.300 0.142 0.000 1.153 74 P CA 2.208 65.380 63.100 0.119 0.000 0.853 74 P CB -0.265 31.489 31.700 0.091 0.000 0.788 75 A N -1.742 121.196 122.820 0.197 0.000 2.014 75 A HA -0.111 4.209 4.320 0.000 0.000 0.218 75 A C 2.086 179.810 177.584 0.234 0.000 1.163 75 A CA 0.875 53.063 52.037 0.251 0.000 0.652 75 A CB -1.634 17.569 19.000 0.338 0.000 0.808 75 A HN 0.113 nan 8.150 nan 0.000 0.449 76 F N 0.230 120.234 119.950 0.090 0.000 2.128 76 F HA -0.086 4.441 4.527 0.001 0.000 0.295 76 F C 2.292 177.988 175.800 -0.173 0.000 1.100 76 F CA 1.741 59.647 58.000 -0.157 0.000 1.260 76 F CB -0.200 38.788 39.000 -0.021 0.000 1.009 76 F HN 0.024 nan 8.300 nan 0.000 0.476 77 V N 1.026 121.059 119.914 0.199 0.000 2.255 77 V HA -0.357 3.763 4.120 0.000 0.000 0.247 77 V C 2.416 178.498 176.094 -0.020 0.000 1.051 77 V CA 2.402 64.766 62.300 0.106 0.000 1.018 77 V CB -0.820 31.074 31.823 0.118 0.000 0.641 77 V HN 0.356 nan 8.190 nan 0.000 0.445 78 K N 0.626 121.019 120.400 -0.012 0.000 2.209 78 K HA -0.137 4.183 4.320 0.000 0.000 0.204 78 K C 1.946 178.485 176.600 -0.100 0.000 1.048 78 K CA 1.500 57.768 56.287 -0.032 0.000 0.940 78 K CB -0.303 32.202 32.500 0.009 0.000 0.729 78 K HN 0.427 nan 8.250 nan 0.000 0.451 79 A N 1.144 123.830 122.820 -0.223 0.000 2.066 79 A HA -0.127 4.193 4.320 0.000 0.000 0.218 79 A C 0.741 178.133 177.584 -0.319 0.000 1.157 79 A CA 1.127 52.964 52.037 -0.334 0.000 0.670 79 A CB -0.694 17.895 19.000 -0.685 0.000 0.804 79 A HN 0.753 nan 8.150 nan 0.000 0.453 80 N N -1.245 117.277 118.700 -0.296 0.000 2.738 80 N HA -0.144 4.597 4.740 0.000 0.000 0.249 80 N C -0.672 174.686 175.510 -0.254 0.000 1.047 80 N CA 0.084 53.006 53.050 -0.214 0.000 0.707 80 N CB -1.031 37.380 38.487 -0.127 0.000 0.937 80 N HN 0.543 nan 8.380 nan 0.000 0.545 81 I N 0.299 120.623 120.570 -0.410 0.000 2.720 81 I HA 0.021 4.191 4.170 0.000 0.000 0.287 81 I C 0.741 176.750 176.117 -0.180 0.000 1.090 81 I CA -0.204 60.882 61.300 -0.357 0.000 1.384 81 I CB 0.620 38.239 38.000 -0.635 0.000 1.420 81 I HN 0.193 nan 8.210 nan 0.000 0.575 82 D N 4.242 124.576 120.400 -0.110 0.000 2.380 82 D HA 0.123 4.763 4.640 0.000 0.000 0.230 82 D C 1.011 177.300 176.300 -0.018 0.000 1.154 82 D CA -0.606 53.361 54.000 -0.054 0.000 0.859 82 D CB 1.269 42.044 40.800 -0.043 0.000 1.045 82 D HN 0.358 nan 8.370 nan 0.000 0.495 83 V N 2.723 122.639 119.914 0.003 0.000 2.527 83 V HA -0.308 3.812 4.120 0.000 0.000 0.255 83 V C 1.856 177.969 176.094 0.031 0.000 1.081 83 V CA 1.482 63.803 62.300 0.033 0.000 1.092 83 V CB -0.834 30.991 31.823 0.002 0.000 0.673 83 V HN 0.469 nan 8.190 nan 0.000 0.470 84 K N 0.492 120.892 120.400 0.001 0.000 2.209 84 K HA -0.109 4.211 4.320 0.000 0.000 0.204 84 K C 0.984 177.636 176.600 0.086 0.000 1.048 84 K CA 1.309 57.612 56.287 0.026 0.000 0.940 84 K CB -0.249 32.245 32.500 -0.011 0.000 0.729 84 K HN 0.552 nan 8.250 nan 0.000 0.451 85 D N 0.892 121.323 120.400 0.053 0.000 2.500 85 D HA -0.004 4.636 4.640 0.000 0.000 0.219 85 D C 0.817 177.156 176.300 0.066 0.000 1.137 85 D CA -0.004 54.027 54.000 0.051 0.000 0.946 85 D CB 1.083 41.896 40.800 0.021 0.000 1.022 85 D HN -0.089 nan 8.370 nan 0.000 0.518 86 Q N 3.327 123.178 119.800 0.084 0.000 2.077 86 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 86 Q C 1.696 177.739 176.000 0.073 0.000 0.989 86 Q CA 1.845 57.700 55.803 0.087 0.000 0.853 86 Q CB 0.021 28.800 28.738 0.069 0.000 0.907 86 Q HN 0.449 nan 8.270 nan 0.000 0.418 87 K N -0.879 119.552 120.400 0.052 0.000 2.020 87 K HA -0.185 4.135 4.320 0.000 0.000 0.212 87 K C 1.867 178.501 176.600 0.057 0.000 1.050 87 K CA 1.625 57.939 56.287 0.045 0.000 0.929 87 K CB -0.463 32.056 32.500 0.030 0.000 0.714 87 K HN 0.273 nan 8.250 nan 0.000 0.443 88 A N 0.185 123.035 122.820 0.051 0.000 1.972 88 A HA -0.103 4.217 4.320 0.000 0.000 0.219 88 A C 2.231 179.870 177.584 0.091 0.000 1.169 88 A CA 1.604 53.672 52.037 0.052 0.000 0.635 88 A CB -0.539 18.469 19.000 0.013 0.000 0.810 88 A HN 0.187 nan 8.150 nan 0.000 0.446 89 V N 0.470 120.449 119.914 0.108 0.000 2.270 89 V HA -0.233 3.888 4.120 0.000 0.000 0.245 89 V C 2.242 178.496 176.094 0.267 0.000 1.043 89 V CA 2.341 64.762 62.300 0.203 0.000 1.014 89 V CB -0.741 31.218 31.823 0.226 0.000 0.645 89 V HN 0.498 nan 8.190 nan 0.000 0.447 90 D N -0.023 120.478 120.400 0.169 0.000 2.097 90 D HA -0.164 4.476 4.640 0.000 0.000 0.195 90 D C 1.945 178.315 176.300 0.116 0.000 0.989 90 D CA 1.438 55.514 54.000 0.127 0.000 0.827 90 D CB -0.446 40.398 40.800 0.073 0.000 0.966 90 D HN 0.385 nan 8.370 nan 0.000 0.456 91 D N -0.254 120.209 120.400 0.104 0.000 2.149 91 D HA -0.158 4.483 4.640 0.000 0.000 0.198 91 D C 1.838 178.191 176.300 0.088 0.000 0.990 91 D CA 0.401 54.446 54.000 0.074 0.000 0.839 91 D CB -0.450 40.386 40.800 0.060 0.000 0.948 91 D HN 0.207 nan 8.370 nan 0.000 0.460 92 F N 1.153 121.113 119.950 0.017 0.000 2.102 92 F HA -0.137 4.390 4.527 0.000 0.000 0.298 92 F C 2.116 177.945 175.800 0.048 0.000 1.105 92 F CA 1.162 59.170 58.000 0.012 0.000 1.239 92 F CB -0.270 38.713 39.000 -0.028 0.000 0.991 92 F HN -0.113 nan 8.300 nan 0.000 0.474 93 L N -0.091 121.225 121.223 0.154 0.000 2.046 93 L HA -0.225 4.115 4.340 0.000 0.000 0.208 93 L C 2.479 179.305 176.870 -0.073 0.000 1.077 93 L CA 1.433 56.306 54.840 0.055 0.000 0.747 93 L CB -0.738 41.417 42.059 0.160 0.000 0.896 93 L HN 0.180 nan 8.230 nan 0.000 0.432 94 I N -0.617 119.929 120.570 -0.041 0.000 2.179 94 I HA -0.291 3.879 4.170 0.000 0.000 0.242 94 I C 2.566 178.626 176.117 -0.095 0.000 1.088 94 I CA 1.365 62.632 61.300 -0.054 0.000 1.357 94 I CB -0.246 37.737 38.000 -0.028 0.000 1.051 94 I HN 0.162 nan 8.210 nan 0.000 0.409 95 S N 0.585 116.206 115.700 -0.131 0.000 2.419 95 S HA -0.151 4.319 4.470 0.000 0.000 0.233 95 S C 1.834 176.313 174.600 -0.202 0.000 1.016 95 S CA 0.996 59.105 58.200 -0.153 0.000 0.974 95 S CB -0.316 62.792 63.200 -0.154 0.000 0.786 95 S HN 0.290 nan 8.310 nan 0.000 0.492 96 L N 1.872 122.922 121.223 -0.288 0.000 2.179 96 L HA 0.022 4.362 4.340 0.000 0.000 0.208 96 L C 1.789 178.573 176.870 -0.143 0.000 1.096 96 L CA 1.695 56.371 54.840 -0.273 0.000 0.779 96 L CB -0.596 41.228 42.059 -0.391 0.000 0.922 96 L HN 0.210 nan 8.230 nan 0.000 0.443 97 D N -0.896 119.437 120.400 -0.113 0.000 2.120 97 D HA -0.006 4.634 4.640 0.000 0.000 0.202 97 D C 1.678 177.942 176.300 -0.060 0.000 0.972 97 D CA 1.396 55.353 54.000 -0.072 0.000 0.837 97 D CB -0.050 40.715 40.800 -0.059 0.000 0.989 97 D HN 0.380 nan 8.370 nan 0.000 0.469 98 G N 0.005 108.766 108.800 -0.064 0.000 2.155 98 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 98 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 98 G C 0.487 175.366 174.900 -0.035 0.000 0.983 98 G CA 1.148 46.218 45.100 -0.051 0.000 0.676 98 G HN 0.759 nan 8.290 nan 0.000 0.528 99 T N -3.731 110.804 114.554 -0.031 0.000 2.952 99 T HA 0.813 5.163 4.350 0.000 0.000 0.286 99 T C 1.467 176.156 174.700 -0.018 0.000 1.024 99 T CA 0.276 62.364 62.100 -0.021 0.000 1.029 99 T CB 1.941 70.799 68.868 -0.016 0.000 1.094 99 T HN 1.253 nan 8.240 nan 0.000 0.515 100 A N 1.079 123.892 122.820 -0.012 0.000 1.968 100 A HA 0.075 4.395 4.320 0.000 0.000 0.217 100 A C 1.627 179.208 177.584 -0.006 0.000 1.169 100 A CA 0.667 52.699 52.037 -0.009 0.000 0.638 100 A CB -0.508 18.491 19.000 -0.002 0.000 0.812 100 A HN 0.850 nan 8.150 nan 0.000 0.446 101 N N -0.494 118.204 118.700 -0.004 0.000 2.416 101 N HA 0.138 4.879 4.740 0.000 0.000 0.267 101 N C -0.873 174.630 175.510 -0.011 0.000 1.294 101 N CA -0.037 53.012 53.050 -0.002 0.000 0.891 101 N CB 0.566 39.060 38.487 0.010 0.000 1.238 101 N HN 0.372 nan 8.380 nan 0.000 0.508 102 K N 0.013 120.402 120.400 -0.019 0.000 3.035 102 K HA -0.165 4.155 4.320 0.000 0.000 0.262 102 K C 0.951 177.536 176.600 -0.025 0.000 1.024 102 K CA 0.785 57.056 56.287 -0.027 0.000 0.748 102 K CB -1.813 30.668 32.500 -0.031 0.000 1.247 102 K HN 0.340 nan 8.250 nan 0.000 0.482 103 S N -0.509 115.182 115.700 -0.015 0.000 2.522 103 S HA -0.071 4.399 4.470 0.000 0.000 0.227 103 S C 1.633 176.232 174.600 -0.002 0.000 0.986 103 S CA 0.735 58.931 58.200 -0.007 0.000 0.929 103 S CB 0.309 63.509 63.200 0.000 0.000 0.769 103 S HN 0.461 nan 8.310 nan 0.000 0.529 104 K N 1.059 121.452 120.400 -0.013 0.000 2.078 104 K HA 0.241 4.561 4.320 0.000 0.000 0.203 104 K C 1.782 178.364 176.600 -0.030 0.000 1.043 104 K CA 0.816 57.099 56.287 -0.008 0.000 0.960 104 K CB -0.118 32.372 32.500 -0.017 0.000 0.761 104 K HN 0.391 nan 8.250 nan 0.000 0.448 105 L N -0.281 120.907 121.223 -0.059 0.000 2.408 105 L HA 0.250 4.590 4.340 0.000 0.000 0.215 105 L C 0.502 177.299 176.870 -0.122 0.000 1.081 105 L CA 0.219 54.997 54.840 -0.103 0.000 0.840 105 L CB 0.427 42.436 42.059 -0.084 0.000 1.002 105 L HN 0.441 nan 8.230 nan 0.000 0.468 106 G N -0.503 108.249 108.800 -0.079 0.000 2.907 106 G HA2 -0.037 3.923 3.960 0.000 0.000 0.686 106 G HA3 -0.037 3.923 3.960 0.000 0.000 0.686 106 G C 0.440 175.298 174.900 -0.070 0.000 1.115 106 G CA -0.356 44.700 45.100 -0.073 0.000 0.760 106 G HN 0.132 nan 8.290 nan 0.000 0.620 107 A N 1.934 124.720 122.820 -0.057 0.000 1.969 107 A HA -0.045 4.276 4.320 0.000 0.000 0.218 107 A C 2.316 179.857 177.584 -0.072 0.000 1.169 107 A CA 2.182 54.185 52.037 -0.057 0.000 0.635 107 A CB -0.402 18.570 19.000 -0.047 0.000 0.810 107 A HN 1.657 nan 8.150 nan 0.000 0.445 108 N N 0.857 119.509 118.700 -0.080 0.000 2.309 108 N HA -0.004 4.736 4.740 0.000 0.000 0.182 108 N C 1.454 176.900 175.510 -0.108 0.000 1.018 108 N CA 1.633 54.627 53.050 -0.094 0.000 0.876 108 N CB -0.606 37.822 38.487 -0.098 0.000 0.972 108 N HN 0.369 nan 8.380 nan 0.000 0.434 109 A N 0.991 123.745 122.820 -0.110 0.000 1.935 109 A HA 0.230 4.550 4.320 0.000 0.000 0.214 109 A C 2.373 179.898 177.584 -0.100 0.000 1.178 109 A CA 0.304 52.270 52.037 -0.118 0.000 0.640 109 A CB -0.378 18.543 19.000 -0.132 0.000 0.825 109 A HN 0.217 nan 8.150 nan 0.000 0.447 110 I N -0.712 119.809 120.570 -0.082 0.000 2.233 110 I HA -0.180 3.990 4.170 0.000 0.000 0.243 110 I C 2.412 178.487 176.117 -0.071 0.000 1.093 110 I CA 0.989 62.252 61.300 -0.061 0.000 1.380 110 I CB -0.225 37.749 38.000 -0.043 0.000 1.067 110 I HN 0.364 nan 8.210 nan 0.000 0.413 111 L N 1.402 122.575 121.223 -0.083 0.000 2.043 111 L HA -0.154 4.186 4.340 0.000 0.000 0.212 111 L C 2.345 179.139 176.870 -0.126 0.000 1.075 111 L CA 2.316 57.094 54.840 -0.105 0.000 0.752 111 L CB -1.284 40.708 42.059 -0.111 0.000 0.891 111 L HN 0.220 nan 8.230 nan 0.000 0.432 112 G N -1.203 107.526 108.800 -0.119 0.000 2.469 112 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 112 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 112 G C 1.492 176.324 174.900 -0.114 0.000 1.150 112 G CA 1.279 46.310 45.100 -0.116 0.000 0.763 112 G HN 0.378 nan 8.290 nan 0.000 0.561 113 V N 0.655 120.494 119.914 -0.127 0.000 2.453 113 V HA -0.141 3.979 4.120 0.000 0.000 0.247 113 V C 2.968 178.986 176.094 -0.127 0.000 1.048 113 V CA 2.059 64.257 62.300 -0.170 0.000 1.049 113 V CB -0.344 31.340 31.823 -0.233 0.000 0.672 113 V HN 0.497 nan 8.190 nan 0.000 0.457 114 S N 0.129 115.782 115.700 -0.078 0.000 2.348 114 S HA -0.145 4.325 4.470 0.000 0.000 0.221 114 S C 1.960 176.529 174.600 -0.051 0.000 1.033 114 S CA 1.744 59.923 58.200 -0.035 0.000 1.010 114 S CB -0.325 62.853 63.200 -0.037 0.000 0.891 114 S HN 0.521 nan 8.310 nan 0.000 0.442 115 L N 1.045 122.189 121.223 -0.131 0.000 2.093 115 L HA 0.020 4.360 4.340 0.000 0.000 0.208 115 L C 3.002 179.871 176.870 -0.001 0.000 1.085 115 L CA 1.113 55.838 54.840 -0.191 0.000 0.755 115 L CB -0.782 40.999 42.059 -0.463 0.000 0.904 115 L HN 0.426 nan 8.230 nan 0.000 0.435 116 A N 0.247 123.061 122.820 -0.010 0.000 1.972 116 A HA -0.095 4.225 4.320 0.000 0.000 0.219 116 A C 2.529 180.139 177.584 0.043 0.000 1.169 116 A CA 1.548 53.618 52.037 0.055 0.000 0.635 116 A CB -0.500 18.518 19.000 0.030 0.000 0.810 116 A HN 0.392 nan 8.150 nan 0.000 0.446 117 A N 0.295 123.121 122.820 0.009 0.000 1.930 117 A HA -0.048 4.272 4.320 0.000 0.000 0.217 117 A C 2.477 180.080 177.584 0.031 0.000 1.175 117 A CA 2.048 54.092 52.037 0.012 0.000 0.627 117 A CB -0.842 18.195 19.000 0.061 0.000 0.815 117 A HN 0.979 nan 8.150 nan 0.000 0.443 118 S N -0.204 115.565 115.700 0.115 0.000 2.423 118 S HA -0.137 4.333 4.470 0.000 0.000 0.231 118 S C 1.991 176.675 174.600 0.141 0.000 1.014 118 S CA 1.003 59.334 58.200 0.218 0.000 0.965 118 S CB -0.417 62.977 63.200 0.324 0.000 0.785 118 S HN 0.610 nan 8.310 nan 0.000 0.495 119 R N 1.294 121.846 120.500 0.087 0.000 2.066 119 R HA 0.125 4.465 4.340 0.000 0.000 0.232 119 R C 2.846 178.898 176.300 -0.414 0.000 1.131 119 R CA 1.230 57.336 56.100 0.009 0.000 0.955 119 R CB -0.906 29.520 30.300 0.210 0.000 0.851 119 R HN 0.562 nan 8.270 nan 0.000 0.432 120 A N 1.566 123.945 122.820 -0.735 0.000 1.908 120 A HA -0.165 4.155 4.320 0.000 0.000 0.218 120 A C 2.408 179.596 177.584 -0.661 0.000 1.181 120 A CA 1.866 53.133 52.037 -1.284 0.000 0.627 120 A CB -0.654 17.913 19.000 -0.721 0.000 0.818 120 A HN 0.410 nan 8.150 nan 0.000 0.445 121 A N -0.118 122.464 122.820 -0.396 0.000 1.877 121 A HA 0.124 4.444 4.320 0.000 0.000 0.216 121 A C 2.548 179.829 177.584 -0.506 0.000 1.186 121 A CA 2.307 54.118 52.037 -0.377 0.000 0.620 121 A CB -1.176 17.636 19.000 -0.314 0.000 0.822 121 A HN 1.174 nan 8.150 nan 0.000 0.443 122 A N -0.188 122.308 122.820 -0.541 0.000 1.940 122 A HA 0.079 4.400 4.320 0.000 0.000 0.219 122 A C 2.498 179.941 177.584 -0.236 0.000 1.176 122 A CA 2.367 54.163 52.037 -0.402 0.000 0.631 122 A CB -1.032 17.855 19.000 -0.188 0.000 0.814 122 A HN 1.099 nan 8.150 nan 0.000 0.446 123 A N -0.304 122.382 122.820 -0.223 0.000 1.858 123 A HA -0.193 4.127 4.320 0.000 0.000 0.216 123 A C 2.033 179.559 177.584 -0.096 0.000 1.190 123 A CA 1.896 53.880 52.037 -0.088 0.000 0.617 123 A CB -0.673 18.305 19.000 -0.037 0.000 0.827 123 A HN 0.683 nan 8.150 nan 0.000 0.443 124 E N 0.115 120.219 120.200 -0.161 0.000 2.097 124 E HA -0.235 4.115 4.350 0.000 0.000 0.196 124 E C 1.473 178.010 176.600 -0.104 0.000 1.000 124 E CA 1.691 58.021 56.400 -0.117 0.000 0.804 124 E CB -0.128 29.487 29.700 -0.142 0.000 0.740 124 E HN 0.613 nan 8.360 nan 0.000 0.454 125 K N 0.460 120.772 120.400 -0.148 0.000 2.505 125 K HA 0.048 4.368 4.320 0.000 0.000 0.192 125 K C 0.138 176.686 176.600 -0.086 0.000 1.025 125 K CA 0.244 56.462 56.287 -0.115 0.000 1.086 125 K CB -0.161 32.252 32.500 -0.144 0.000 0.840 125 K HN 0.199 nan 8.250 nan 0.000 0.514 126 N N 1.197 119.849 118.700 -0.079 0.000 2.705 126 N HA -0.178 4.563 4.740 0.000 0.000 0.255 126 N C -0.998 174.474 175.510 -0.064 0.000 1.008 126 N CA 0.550 53.568 53.050 -0.054 0.000 0.742 126 N CB -0.676 37.794 38.487 -0.030 0.000 0.906 126 N HN 0.105 nan 8.380 nan 0.000 0.541 127 V N -2.492 117.366 119.914 -0.092 0.000 3.130 127 V HA 0.797 4.917 4.120 0.000 0.000 0.310 127 V C -2.510 173.490 176.094 -0.157 0.000 1.158 127 V CA -1.773 60.458 62.300 -0.115 0.000 1.029 127 V CB 1.771 33.532 31.823 -0.104 0.000 1.057 127 V HN -0.081 nan 8.190 nan 0.000 0.436 128 P HA 0.302 nan 4.420 nan 0.000 0.275 128 P C 0.742 177.816 177.300 -0.376 0.000 1.227 128 P CA -0.337 62.545 63.100 -0.363 0.000 0.781 128 P CB 1.151 32.412 31.700 -0.732 0.000 0.906 129 L N 4.378 125.487 121.223 -0.189 0.000 2.010 129 L HA -0.285 4.055 4.340 0.000 0.000 0.219 129 L C 2.340 179.157 176.870 -0.088 0.000 1.077 129 L CA 2.192 56.980 54.840 -0.086 0.000 0.773 129 L CB -1.779 40.235 42.059 -0.075 0.000 0.892 129 L HN 0.500 nan 8.230 nan 0.000 0.436 130 Y N -0.838 119.415 120.300 -0.079 0.000 2.241 130 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 130 Y C 2.417 178.343 175.900 0.043 0.000 1.166 130 Y CA 1.565 59.630 58.100 -0.059 0.000 1.203 130 Y CB -1.147 37.250 38.460 -0.105 0.000 0.977 130 Y HN 0.271 nan 8.280 nan 0.000 0.529 131 K N 0.285 120.496 120.400 -0.316 0.000 2.031 131 K HA -0.202 4.118 4.320 0.000 0.000 0.205 131 K C 2.108 178.738 176.600 0.050 0.000 1.049 131 K CA 1.817 58.064 56.287 -0.065 0.000 0.939 131 K CB -0.923 31.462 32.500 -0.193 0.000 0.717 131 K HN 0.487 nan 8.250 nan 0.000 0.438 132 H N 0.042 119.057 119.070 -0.093 0.000 2.352 132 H HA -0.055 4.501 4.556 0.000 0.000 0.299 132 H C 1.481 176.811 175.328 0.002 0.000 1.097 132 H CA 1.844 57.865 56.048 -0.044 0.000 1.311 132 H CB -0.254 29.471 29.762 -0.060 0.000 1.377 132 H HN 0.156 nan 8.280 nan 0.000 0.504 133 L N 0.593 121.748 121.223 -0.113 0.000 1.994 133 L HA -0.035 4.305 4.340 0.000 0.000 0.208 133 L C 2.810 179.650 176.870 -0.050 0.000 1.071 133 L CA 1.963 56.725 54.840 -0.130 0.000 0.745 133 L CB -1.722 40.322 42.059 -0.026 0.000 0.892 133 L HN 0.446 nan 8.230 nan 0.000 0.431 134 A N -0.891 121.958 122.820 0.048 0.000 2.032 134 A HA -0.236 4.085 4.320 0.000 0.000 0.221 134 A C 1.988 179.578 177.584 0.010 0.000 1.165 134 A CA 1.939 54.014 52.037 0.064 0.000 0.645 134 A CB -0.580 18.502 19.000 0.137 0.000 0.807 134 A HN 0.440 nan 8.150 nan 0.000 0.453 135 D N 0.009 120.405 120.400 -0.007 0.000 2.091 135 D HA -0.073 4.567 4.640 0.000 0.000 0.199 135 D C 1.983 178.256 176.300 -0.045 0.000 0.980 135 D CA 0.971 54.965 54.000 -0.010 0.000 0.831 135 D CB -0.416 40.410 40.800 0.042 0.000 0.987 135 D HN 0.430 nan 8.370 nan 0.000 0.460 136 L N 0.886 122.030 121.223 -0.132 0.000 2.081 136 L HA -0.167 4.173 4.340 0.000 0.000 0.212 136 L C 2.012 178.855 176.870 -0.044 0.000 1.080 136 L CA 1.478 56.247 54.840 -0.118 0.000 0.754 136 L CB -0.444 41.496 42.059 -0.199 0.000 0.893 136 L HN 0.078 nan 8.230 nan 0.000 0.433 137 S N -1.737 113.948 115.700 -0.025 0.000 2.572 137 S HA 0.097 4.567 4.470 0.000 0.000 0.228 137 S C 0.642 175.248 174.600 0.011 0.000 0.963 137 S CA -0.530 57.677 58.200 0.012 0.000 0.939 137 S CB -0.032 63.195 63.200 0.045 0.000 0.804 137 S HN 0.336 nan 8.310 nan 0.000 0.480 138 K N 1.198 121.595 120.400 -0.006 0.000 3.012 138 K HA -0.139 4.181 4.320 0.000 0.000 0.259 138 K C -0.484 176.100 176.600 -0.028 0.000 0.989 138 K CA 0.625 56.904 56.287 -0.014 0.000 0.728 138 K CB -2.531 29.963 32.500 -0.011 0.000 1.260 138 K HN 0.506 nan 8.250 nan 0.000 0.480 139 S N 1.020 116.702 115.700 -0.029 0.000 2.603 139 S HA 0.142 4.612 4.470 0.000 0.000 0.268 139 S C 0.390 174.932 174.600 -0.097 0.000 1.317 139 S CA -0.849 57.316 58.200 -0.059 0.000 1.012 139 S CB 1.437 64.616 63.200 -0.035 0.000 0.926 139 S HN 0.320 nan 8.310 nan 0.000 0.539 140 K N 1.054 121.376 120.400 -0.129 0.000 2.297 140 K HA 0.153 4.473 4.320 0.000 0.000 0.286 140 K C 0.197 176.656 176.600 -0.236 0.000 1.053 140 K CA -0.190 56.008 56.287 -0.149 0.000 0.940 140 K CB 0.313 32.735 32.500 -0.129 0.000 1.019 140 K HN 0.726 nan 8.250 nan 0.000 0.475 141 T N -0.159 114.219 114.554 -0.293 0.000 3.258 141 T HA 0.197 4.547 4.350 0.000 0.000 0.263 141 T C -0.289 174.139 174.700 -0.455 0.000 0.983 141 T CA -0.575 61.173 62.100 -0.587 0.000 0.907 141 T CB 0.032 68.469 68.868 -0.718 0.000 1.096 141 T HN 0.278 nan 8.240 nan 0.000 0.556 142 S N 3.425 118.980 115.700 -0.241 0.000 2.496 142 S HA 0.503 4.974 4.470 0.000 0.000 0.221 142 S C -2.524 172.033 174.600 -0.072 0.000 1.260 142 S CA -0.812 57.315 58.200 -0.123 0.000 1.181 142 S CB 1.425 64.579 63.200 -0.076 0.000 1.136 142 S HN 0.424 nan 8.310 nan 0.000 0.467 143 P HA 0.503 nan 4.420 nan 0.000 0.314 143 P C -0.866 176.391 177.300 -0.071 0.000 1.306 143 P CA -0.650 62.440 63.100 -0.017 0.000 0.782 143 P CB 0.629 32.369 31.700 0.068 0.000 1.337 144 Y N -1.433 118.881 120.300 0.023 0.000 2.298 144 Y HA 0.333 4.884 4.550 0.000 0.000 0.329 144 Y C 0.645 176.551 175.900 0.010 0.000 1.293 144 Y CA 0.029 58.139 58.100 0.018 0.000 1.388 144 Y CB 0.758 39.226 38.460 0.015 0.000 1.309 144 Y HN -0.108 nan 8.280 nan 0.000 0.544 145 V N 3.803 123.821 119.914 0.173 0.000 2.487 145 V HA 0.310 4.431 4.120 0.000 0.000 0.298 145 V C -0.553 175.602 176.094 0.102 0.000 1.028 145 V CA -0.985 61.380 62.300 0.108 0.000 0.860 145 V CB 1.476 33.333 31.823 0.056 0.000 0.991 145 V HN 0.499 nan 8.190 nan 0.000 0.427 146 L N 8.222 129.520 121.223 0.126 0.000 2.292 146 L HA 0.497 4.837 4.340 0.000 0.000 0.284 146 L C -2.147 174.841 176.870 0.198 0.000 1.065 146 L CA -1.583 53.343 54.840 0.144 0.000 0.806 146 L CB 1.917 44.108 42.059 0.219 0.000 1.175 146 L HN 0.432 nan 8.230 nan 0.000 0.431 147 P HA 0.151 nan 4.420 nan 0.000 0.279 147 P C -0.658 176.872 177.300 0.383 0.000 1.252 147 P CA -0.404 62.817 63.100 0.201 0.000 0.811 147 P CB 1.416 33.228 31.700 0.187 0.000 1.035 148 V N 3.922 123.939 119.914 0.173 0.000 2.583 148 V HA 0.212 4.332 4.120 0.000 0.000 0.287 148 V C -1.843 174.408 176.094 0.261 0.000 1.051 148 V CA -1.341 61.071 62.300 0.188 0.000 1.010 148 V CB 0.589 32.369 31.823 -0.071 0.000 0.988 148 V HN 0.596 nan 8.190 nan 0.000 0.478 149 P HA 0.356 nan 4.420 nan 0.000 0.297 149 P C -1.036 176.256 177.300 -0.014 0.000 1.319 149 P CA -0.471 62.723 63.100 0.157 0.000 0.810 149 P CB 0.641 32.379 31.700 0.063 0.000 0.947 150 F N 3.248 123.163 119.950 -0.060 0.000 2.375 150 F HA 0.287 4.814 4.527 0.000 0.000 0.362 150 F C 0.614 176.368 175.800 -0.076 0.000 1.129 150 F CA -0.234 57.713 58.000 -0.088 0.000 1.154 150 F CB 0.347 39.288 39.000 -0.097 0.000 1.205 150 F HN 0.028 nan 8.300 nan 0.000 0.513 151 L N 4.015 125.227 121.223 -0.019 0.000 2.257 151 L HA 0.276 4.616 4.340 0.000 0.000 0.290 151 L C 0.669 177.556 176.870 0.027 0.000 1.044 151 L CA -0.270 54.555 54.840 -0.024 0.000 0.810 151 L CB 0.689 42.696 42.059 -0.087 0.000 1.193 151 L HN 0.551 nan 8.230 nan 0.000 0.425 152 N N 3.114 121.847 118.700 0.055 0.000 2.895 152 N HA 0.067 4.808 4.740 0.000 0.000 0.277 152 N C 1.035 176.615 175.510 0.118 0.000 1.185 152 N CA -0.394 52.724 53.050 0.113 0.000 1.106 152 N CB 0.804 39.385 38.487 0.156 0.000 1.422 152 N HN 0.633 nan 8.380 nan 0.000 0.521 153 V N 1.273 121.270 119.914 0.139 0.000 3.041 153 V HA 0.134 4.254 4.120 0.000 0.000 0.260 153 V C 0.760 176.989 176.094 0.224 0.000 1.105 153 V CA 0.697 63.131 62.300 0.223 0.000 1.125 153 V CB -0.405 31.575 31.823 0.261 0.000 0.730 153 V HN 0.468 nan 8.190 nan 0.000 0.479 154 L N 1.877 123.218 121.223 0.197 0.000 2.376 154 L HA 0.644 4.984 4.340 0.000 0.000 0.275 154 L C -1.231 175.777 176.870 0.231 0.000 0.987 154 L CA -0.345 54.586 54.840 0.151 0.000 0.828 154 L CB 1.713 43.792 42.059 0.034 0.000 1.249 154 L HN 0.190 nan 8.230 nan 0.000 0.409 155 N N 2.680 121.483 118.700 0.172 0.000 2.417 155 N HA 0.808 5.548 4.740 0.000 0.000 0.300 155 N C -0.139 175.473 175.510 0.168 0.000 1.102 155 N CA -0.306 52.868 53.050 0.207 0.000 0.886 155 N CB 2.231 40.829 38.487 0.186 0.000 1.203 155 N HN 0.751 nan 8.380 nan 0.000 0.496 156 G N -1.394 107.525 108.800 0.198 0.000 2.947 156 G HA2 0.623 4.583 3.960 0.000 0.000 0.293 156 G HA3 0.623 4.583 3.960 0.000 0.000 0.293 156 G C 0.212 175.182 174.900 0.117 0.000 1.243 156 G CA 0.022 45.211 45.100 0.148 0.000 0.802 156 G HN 0.733 nan 8.290 nan 0.000 0.560 157 G N -0.144 108.741 108.800 0.141 0.000 2.614 157 G HA2 -0.150 3.811 3.960 0.000 0.000 0.303 157 G HA3 -0.150 3.811 3.960 0.000 0.000 0.303 157 G C 1.655 176.640 174.900 0.141 0.000 1.270 157 G CA 1.927 47.160 45.100 0.221 0.000 0.988 157 G HN 2.104 nan 8.290 nan 0.000 0.551 158 S N -0.759 115.013 115.700 0.120 0.000 2.607 158 S HA 0.099 4.569 4.470 0.000 0.000 0.224 158 S C 1.451 176.158 174.600 0.178 0.000 0.969 158 S CA 1.438 59.711 58.200 0.121 0.000 0.927 158 S CB -0.309 62.969 63.200 0.130 0.000 0.772 158 S HN 0.763 nan 8.310 nan 0.000 0.533 159 H N 0.910 120.034 119.070 0.089 0.000 2.548 159 H HA 0.578 5.135 4.556 0.000 0.000 0.265 159 H C 0.764 176.124 175.328 0.054 0.000 0.969 159 H CA 0.084 56.170 56.048 0.063 0.000 1.155 159 H CB 0.396 30.195 29.762 0.063 0.000 1.394 159 H HN 0.580 nan 8.280 nan 0.000 0.570 160 A N 0.343 123.259 122.820 0.159 0.000 2.604 160 A HA 0.522 4.842 4.320 0.000 0.000 0.295 160 A C -0.185 177.424 177.584 0.042 0.000 1.067 160 A CA -0.326 51.766 52.037 0.092 0.000 0.683 160 A CB 0.784 19.838 19.000 0.090 0.000 1.281 160 A HN 0.211 nan 8.150 nan 0.000 0.407 161 G N -0.156 108.658 108.800 0.023 0.000 2.361 161 G HA2 0.659 4.619 3.960 0.000 0.000 0.260 161 G HA3 0.659 4.619 3.960 0.000 0.000 0.260 161 G C 0.422 175.306 174.900 -0.026 0.000 1.261 161 G CA 0.709 45.806 45.100 -0.005 0.000 0.897 161 G HN 2.164 nan 8.290 nan 0.000 0.499 162 G N -0.074 108.694 108.800 -0.053 0.000 2.368 162 G HA2 0.516 4.476 3.960 0.000 0.000 0.302 162 G HA3 0.516 4.476 3.960 0.000 0.000 0.302 162 G C 0.433 175.271 174.900 -0.104 0.000 1.329 162 G CA -0.008 45.050 45.100 -0.072 0.000 0.935 162 G HN 1.345 nan 8.290 nan 0.000 0.590 163 A N -0.899 121.856 122.820 -0.109 0.000 2.123 163 A HA 0.505 4.825 4.320 0.000 0.000 0.214 163 A C 1.353 178.862 177.584 -0.126 0.000 1.152 163 A CA 0.934 52.895 52.037 -0.126 0.000 0.728 163 A CB -0.224 18.716 19.000 -0.100 0.000 0.814 163 A HN 1.529 nan 8.150 nan 0.000 0.464 164 L N 0.725 121.890 121.223 -0.096 0.000 2.615 164 L HA 0.223 4.563 4.340 0.000 0.000 0.271 164 L C 1.390 178.271 176.870 0.019 0.000 1.183 164 L CA 0.467 55.281 54.840 -0.043 0.000 0.933 164 L CB 0.312 42.344 42.059 -0.046 0.000 1.199 164 L HN 0.269 nan 8.230 nan 0.000 0.487 165 A N 5.217 128.065 122.820 0.047 0.000 1.874 165 A HA 0.050 4.370 4.320 0.000 0.000 0.214 165 A C 0.836 178.591 177.584 0.285 0.000 1.189 165 A CA 0.336 52.493 52.037 0.201 0.000 0.615 165 A CB -0.434 18.560 19.000 -0.010 0.000 0.830 165 A HN 0.535 nan 8.150 nan 0.000 0.443 166 L N 0.555 121.897 121.223 0.198 0.000 2.499 166 L HA 0.028 4.368 4.340 0.000 0.000 0.273 166 L C 1.583 178.571 176.870 0.197 0.000 1.195 166 L CA 0.660 55.619 54.840 0.198 0.000 0.882 166 L CB 0.301 42.418 42.059 0.095 0.000 1.133 166 L HN 0.570 nan 8.230 nan 0.000 0.483 167 Q N 2.138 121.984 119.800 0.076 0.000 2.046 167 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 167 Q C -0.395 175.635 176.000 0.049 0.000 0.975 167 Q CA 1.386 57.193 55.803 0.006 0.000 0.836 167 Q CB 0.391 29.051 28.738 -0.129 0.000 0.896 167 Q HN 0.690 nan 8.270 nan 0.000 0.428 168 E N -0.701 119.456 120.200 -0.072 0.000 2.275 168 E HA 0.306 4.656 4.350 0.000 0.000 0.270 168 E C -1.644 174.772 176.600 -0.307 0.000 0.882 168 E CA -0.446 55.945 56.400 -0.015 0.000 0.758 168 E CB 1.598 31.313 29.700 0.026 0.000 1.195 168 E HN 0.032 nan 8.360 nan 0.000 0.419 169 F N 2.742 122.713 119.950 0.036 0.000 2.366 169 F HA 0.410 4.937 4.527 0.000 0.000 0.366 169 F C -0.055 175.763 175.800 0.029 0.000 1.096 169 F CA -0.449 57.557 58.000 0.010 0.000 1.060 169 F CB 0.746 39.737 39.000 -0.015 0.000 1.282 169 F HN 0.206 nan 8.300 nan 0.000 0.450 170 M N 4.867 124.531 119.600 0.107 0.000 2.537 170 M HA 0.624 5.104 4.480 0.000 0.000 0.324 170 M C -0.349 175.971 176.300 0.033 0.000 1.187 170 M CA -0.856 54.502 55.300 0.097 0.000 0.993 170 M CB 2.358 35.053 32.600 0.158 0.000 1.666 170 M HN 0.434 nan 8.290 nan 0.000 0.461 171 I N -0.370 120.180 120.570 -0.034 0.000 2.562 171 I HA 0.965 5.135 4.170 0.000 0.000 0.301 171 I C -0.852 175.075 176.117 -0.317 0.000 1.003 171 I CA -0.886 60.340 61.300 -0.123 0.000 1.127 171 I CB 1.925 39.880 38.000 -0.074 0.000 1.304 171 I HN 0.711 nan 8.210 nan 0.000 0.446 172 A N 5.345 127.908 122.820 -0.429 0.000 2.446 172 A HA 0.712 5.032 4.320 0.000 0.000 0.282 172 A C -2.795 174.566 177.584 -0.372 0.000 1.102 172 A CA -1.376 50.257 52.037 -0.674 0.000 0.737 172 A CB 1.047 19.174 19.000 -1.455 0.000 1.212 172 A HN 0.573 nan 8.150 nan 0.000 0.434 173 P HA 0.156 nan 4.420 nan 0.000 0.238 173 P C 1.032 178.339 177.300 0.012 0.000 1.794 173 P CA 0.085 63.114 63.100 -0.118 0.000 1.088 173 P CB 0.047 31.658 31.700 -0.148 0.000 1.923 174 T N -2.051 112.493 114.554 -0.017 0.000 3.023 174 T HA 0.004 4.354 4.350 0.000 0.000 0.266 174 T C 1.660 176.453 174.700 0.156 0.000 1.093 174 T CA 0.745 62.886 62.100 0.068 0.000 1.129 174 T CB -0.480 68.423 68.868 0.058 0.000 0.899 174 T HN 0.265 nan 8.240 nan 0.000 0.491 175 G N 0.985 109.850 108.800 0.108 0.000 3.474 175 G HA2 0.567 4.527 3.960 0.000 0.000 0.269 175 G HA3 0.567 4.527 3.960 0.000 0.000 0.269 175 G C 0.184 175.149 174.900 0.107 0.000 1.339 175 G CA -0.100 45.064 45.100 0.107 0.000 1.258 175 G HN 0.788 nan 8.290 nan 0.000 0.560 176 A N 0.002 122.928 122.820 0.177 0.000 2.330 176 A HA 0.721 5.042 4.320 0.000 0.000 0.329 176 A C 1.008 178.671 177.584 0.131 0.000 1.135 176 A CA -0.772 51.297 52.037 0.053 0.000 0.817 176 A CB 1.297 20.202 19.000 -0.159 0.000 1.269 176 A HN 0.180 nan 8.150 nan 0.000 0.469 177 K N -0.066 120.337 120.400 0.005 0.000 2.352 177 K HA 0.116 4.436 4.320 0.000 0.000 0.194 177 K C 0.101 176.703 176.600 0.003 0.000 1.038 177 K CA 1.142 57.476 56.287 0.078 0.000 1.023 177 K CB 0.213 32.749 32.500 0.060 0.000 0.840 177 K HN 0.845 nan 8.250 nan 0.000 0.519 178 T N -3.058 111.316 114.554 -0.300 0.000 2.883 178 T HA 0.284 4.634 4.350 0.000 0.000 0.301 178 T C 0.334 174.511 174.700 -0.871 0.000 1.158 178 T CA -0.890 60.973 62.100 -0.396 0.000 1.007 178 T CB 1.065 69.840 68.868 -0.155 0.000 1.186 178 T HN -0.034 nan 8.240 nan 0.000 0.499 179 F N 1.971 121.443 119.950 -0.798 0.000 2.095 179 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 179 F C 2.587 178.160 175.800 -0.379 0.000 1.104 179 F CA 2.163 59.787 58.000 -0.627 0.000 1.232 179 F CB -0.750 38.150 39.000 -0.167 0.000 0.987 179 F HN 0.821 nan 8.300 nan 0.000 0.475 180 A N -0.142 122.603 122.820 -0.126 0.000 1.908 180 A HA -0.291 4.029 4.320 0.000 0.000 0.218 180 A C 2.261 179.687 177.584 -0.262 0.000 1.181 180 A CA 2.005 53.960 52.037 -0.136 0.000 0.627 180 A CB -1.073 17.906 19.000 -0.034 0.000 0.818 180 A HN 0.607 nan 8.150 nan 0.000 0.445 181 E N -0.224 119.797 120.200 -0.298 0.000 2.106 181 E HA -0.090 4.260 4.350 0.000 0.000 0.192 181 E C 2.180 178.564 176.600 -0.360 0.000 0.984 181 E CA 0.892 57.127 56.400 -0.275 0.000 0.806 181 E CB -0.258 29.308 29.700 -0.224 0.000 0.750 181 E HN 0.535 nan 8.360 nan 0.000 0.458 182 A N 1.383 123.872 122.820 -0.552 0.000 1.859 182 A HA -0.215 4.105 4.320 0.000 0.000 0.217 182 A C 2.152 179.454 177.584 -0.468 0.000 1.198 182 A CA 1.508 53.229 52.037 -0.526 0.000 0.629 182 A CB -0.848 17.758 19.000 -0.656 0.000 0.830 182 A HN 0.377 nan 8.150 nan 0.000 0.446 183 L N -0.217 120.648 121.223 -0.597 0.000 2.083 183 L HA -0.126 4.214 4.340 0.000 0.000 0.209 183 L C 2.468 179.182 176.870 -0.260 0.000 1.083 183 L CA 2.325 56.906 54.840 -0.432 0.000 0.752 183 L CB -0.809 40.978 42.059 -0.453 0.000 0.899 183 L HN 0.526 nan 8.230 nan 0.000 0.433 184 R N -0.477 119.878 120.500 -0.240 0.000 2.082 184 R HA -0.188 4.152 4.340 0.000 0.000 0.234 184 R C 2.370 178.572 176.300 -0.164 0.000 1.136 184 R CA 2.312 58.321 56.100 -0.152 0.000 0.935 184 R CB -0.447 29.779 30.300 -0.124 0.000 0.842 184 R HN 0.399 nan 8.270 nan 0.000 0.430 185 I N 0.205 120.611 120.570 -0.273 0.000 2.286 185 I HA -0.182 3.988 4.170 0.000 0.000 0.248 185 I C 2.437 178.373 176.117 -0.302 0.000 1.115 185 I CA 1.438 62.464 61.300 -0.456 0.000 1.392 185 I CB -0.522 37.116 38.000 -0.603 0.000 1.065 185 I HN 0.480 nan 8.210 nan 0.000 0.418 186 G N 0.385 109.044 108.800 -0.235 0.000 2.440 186 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 186 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 186 G C 1.793 176.644 174.900 -0.081 0.000 1.154 186 G CA 1.176 46.179 45.100 -0.162 0.000 0.767 186 G HN 0.519 nan 8.290 nan 0.000 0.552 187 S N 0.275 115.934 115.700 -0.068 0.000 2.406 187 S HA 0.016 4.486 4.470 0.000 0.000 0.228 187 S C 1.949 176.622 174.600 0.121 0.000 1.020 187 S CA 1.388 59.591 58.200 0.005 0.000 0.965 187 S CB -0.210 63.014 63.200 0.040 0.000 0.798 187 S HN 0.551 nan 8.310 nan 0.000 0.488 188 E N 0.901 121.170 120.200 0.117 0.000 2.072 188 E HA -0.063 4.287 4.350 0.000 0.000 0.191 188 E C 2.110 178.807 176.600 0.162 0.000 0.985 188 E CA 1.229 57.744 56.400 0.192 0.000 0.801 188 E CB -0.324 29.494 29.700 0.196 0.000 0.750 188 E HN 0.387 nan 8.360 nan 0.000 0.452 189 V N 0.803 120.779 119.914 0.103 0.000 2.261 189 V HA -0.288 3.832 4.120 0.000 0.000 0.246 189 V C 2.061 178.194 176.094 0.066 0.000 1.047 189 V CA 1.999 64.356 62.300 0.096 0.000 1.015 189 V CB -0.621 31.237 31.823 0.058 0.000 0.642 189 V HN 0.324 nan 8.190 nan 0.000 0.446 190 Y N 0.846 121.092 120.300 -0.090 0.000 2.102 190 Y HA -0.335 4.215 4.550 -0.000 0.000 0.280 190 Y C 2.749 178.540 175.900 -0.182 0.000 1.178 190 Y CA 2.301 60.302 58.100 -0.164 0.000 1.146 190 Y CB -0.531 37.773 38.460 -0.259 0.000 0.968 190 Y HN 0.394 nan 8.280 nan 0.000 0.504 191 H N -0.301 118.773 119.070 0.007 0.000 2.387 191 H HA -0.156 4.400 4.556 0.000 0.000 0.299 191 H C 2.030 177.287 175.328 -0.118 0.000 1.090 191 H CA 1.478 57.471 56.048 -0.091 0.000 1.332 191 H CB -0.401 29.369 29.762 0.012 0.000 1.386 191 H HN 0.508 nan 8.280 nan 0.000 0.516 192 N N 0.775 119.500 118.700 0.041 0.000 2.120 192 N HA -0.124 4.616 4.740 0.000 0.000 0.188 192 N C 2.187 177.667 175.510 -0.051 0.000 1.024 192 N CA 0.592 53.648 53.050 0.010 0.000 0.852 192 N CB -0.274 38.234 38.487 0.036 0.000 1.003 192 N HN 0.167 nan 8.380 nan 0.000 0.424 193 L N 2.309 123.474 121.223 -0.097 0.000 2.012 193 L HA -0.180 4.160 4.340 0.000 0.000 0.210 193 L C 2.338 179.117 176.870 -0.151 0.000 1.073 193 L CA 1.850 56.622 54.840 -0.114 0.000 0.748 193 L CB -0.695 41.283 42.059 -0.134 0.000 0.891 193 L HN 0.030 nan 8.230 nan 0.000 0.431 194 K N -0.862 119.371 120.400 -0.279 0.000 2.063 194 K HA -0.175 4.146 4.320 0.000 0.000 0.208 194 K C 1.984 178.522 176.600 -0.104 0.000 1.048 194 K CA 1.771 57.916 56.287 -0.236 0.000 0.928 194 K CB -0.164 32.120 32.500 -0.360 0.000 0.713 194 K HN 0.618 nan 8.250 nan 0.000 0.442 195 S N 0.944 116.598 115.700 -0.076 0.000 2.355 195 S HA -0.141 4.329 4.470 0.000 0.000 0.222 195 S C 1.832 176.412 174.600 -0.033 0.000 1.031 195 S CA 0.829 59.007 58.200 -0.038 0.000 0.993 195 S CB -0.537 62.649 63.200 -0.023 0.000 0.859 195 S HN 0.180 nan 8.310 nan 0.000 0.453 196 L N 2.476 123.678 121.223 -0.034 0.000 2.012 196 L HA -0.071 4.269 4.340 0.000 0.000 0.210 196 L C 2.528 179.388 176.870 -0.018 0.000 1.073 196 L CA 1.943 56.765 54.840 -0.030 0.000 0.748 196 L CB -2.093 39.952 42.059 -0.023 0.000 0.891 196 L HN 0.336 nan 8.230 nan 0.000 0.431 197 T N -0.265 114.294 114.554 0.009 0.000 2.635 197 T HA -0.253 4.097 4.350 0.000 0.000 0.267 197 T C 1.910 176.659 174.700 0.083 0.000 1.040 197 T CA 1.730 63.884 62.100 0.090 0.000 1.156 197 T CB -0.133 68.767 68.868 0.054 0.000 0.863 197 T HN 0.321 nan 8.240 nan 0.000 0.430 198 K N 0.647 121.062 120.400 0.024 0.000 2.147 198 K HA -0.099 4.222 4.320 0.000 0.000 0.205 198 K C 2.397 178.990 176.600 -0.011 0.000 1.049 198 K CA 1.062 57.359 56.287 0.016 0.000 0.936 198 K CB -0.106 32.394 32.500 -0.001 0.000 0.722 198 K HN 0.313 nan 8.250 nan 0.000 0.446 199 K N 1.098 121.476 120.400 -0.037 0.000 2.062 199 K HA -0.118 4.202 4.320 0.000 0.000 0.205 199 K C 2.176 178.698 176.600 -0.129 0.000 1.051 199 K CA 1.037 57.284 56.287 -0.066 0.000 0.941 199 K CB 0.081 32.545 32.500 -0.060 0.000 0.719 199 K HN -0.073 nan 8.250 nan 0.000 0.440 200 R N -1.167 119.211 120.500 -0.204 0.000 2.093 200 R HA -0.048 4.292 4.340 0.000 0.000 0.224 200 R C 1.123 176.987 176.300 -0.727 0.000 1.101 200 R CA 1.359 57.171 56.100 -0.481 0.000 0.979 200 R CB 0.109 30.038 30.300 -0.618 0.000 0.877 200 R HN 0.258 nan 8.270 nan 0.000 0.441 201 Y N -1.362 118.918 120.300 -0.032 0.000 2.445 201 Y HA 0.391 4.941 4.550 -0.000 0.000 0.247 201 Y C 0.537 176.421 175.900 -0.025 0.000 1.129 201 Y CA 0.353 58.435 58.100 -0.031 0.000 1.251 201 Y CB 1.562 39.999 38.460 -0.039 0.000 1.176 201 Y HN 0.217 nan 8.280 nan 0.000 0.522 202 G N -0.189 108.655 108.800 0.072 0.000 2.539 202 G HA2 0.143 4.103 3.960 0.000 0.000 0.686 202 G HA3 0.143 4.103 3.960 0.000 0.000 0.686 202 G C 0.674 175.600 174.900 0.043 0.000 1.258 202 G CA -0.489 44.639 45.100 0.046 0.000 0.846 202 G HN 0.368 nan 8.290 nan 0.000 0.647 203 A N 0.636 123.470 122.820 0.024 0.000 1.869 203 A HA -0.025 4.295 4.320 0.000 0.000 0.218 203 A C 2.836 180.433 177.584 0.022 0.000 1.203 203 A CA 3.456 55.504 52.037 0.018 0.000 0.638 203 A CB -1.067 17.940 19.000 0.012 0.000 0.831 203 A HN 1.911 nan 8.150 nan 0.000 0.450 204 S N 0.314 116.028 115.700 0.024 0.000 2.420 204 S HA -0.087 4.383 4.470 0.000 0.000 0.237 204 S C 2.094 176.707 174.600 0.022 0.000 1.023 204 S CA 1.204 59.417 58.200 0.021 0.000 0.991 204 S CB -0.589 62.621 63.200 0.018 0.000 0.792 204 S HN 0.906 nan 8.310 nan 0.000 0.488 205 A N 1.424 124.264 122.820 0.034 0.000 2.070 205 A HA 0.108 4.429 4.320 0.000 0.000 0.220 205 A C 2.204 179.799 177.584 0.019 0.000 1.159 205 A CA 1.429 53.485 52.037 0.031 0.000 0.656 205 A CB -1.062 17.990 19.000 0.087 0.000 0.800 205 A HN 0.545 nan 8.150 nan 0.000 0.453 206 G N -0.445 108.366 108.800 0.019 0.000 2.572 206 G HA2 -0.033 3.927 3.960 0.000 0.000 0.216 206 G HA3 -0.033 3.927 3.960 0.000 0.000 0.216 206 G C 0.579 175.491 174.900 0.019 0.000 1.133 206 G CA -0.242 44.860 45.100 0.005 0.000 0.791 206 G HN 0.468 nan 8.290 nan 0.000 0.538 207 N N 0.244 118.960 118.700 0.026 0.000 2.340 207 N HA 0.256 4.997 4.740 0.000 0.000 0.236 207 N C 0.282 175.821 175.510 0.048 0.000 1.296 207 N CA 0.206 53.277 53.050 0.036 0.000 0.896 207 N CB 1.662 40.167 38.487 0.030 0.000 1.127 207 N HN 0.161 nan 8.380 nan 0.000 0.442 208 V N -2.686 117.263 119.914 0.060 0.000 3.019 208 V HA 0.886 5.006 4.120 0.000 0.000 0.317 208 V C 0.723 176.856 176.094 0.066 0.000 1.094 208 V CA -0.891 61.455 62.300 0.075 0.000 1.000 208 V CB 1.236 33.120 31.823 0.103 0.000 1.060 208 V HN 0.608 nan 8.190 nan 0.000 0.443 209 G N 0.588 109.435 108.800 0.078 0.000 2.563 209 G HA2 0.326 4.286 3.960 0.000 0.000 0.283 209 G HA3 0.326 4.286 3.960 0.000 0.000 0.283 209 G C 0.136 175.070 174.900 0.058 0.000 1.309 209 G CA 0.065 45.214 45.100 0.082 0.000 1.022 209 G HN 0.814 nan 8.290 nan 0.000 0.501 210 D N -0.471 119.953 120.400 0.040 0.000 2.182 210 D HA -0.073 4.567 4.640 0.000 0.000 0.201 210 D C 1.832 178.094 176.300 -0.063 0.000 0.986 210 D CA 1.105 55.085 54.000 -0.033 0.000 0.847 210 D CB 0.241 40.970 40.800 -0.118 0.000 0.942 210 D HN 0.600 nan 8.370 nan 0.000 0.467 211 E N -1.031 119.147 120.200 -0.036 0.000 2.465 211 E HA 0.284 4.634 4.350 0.000 0.000 0.195 211 E C 0.981 177.604 176.600 0.038 0.000 1.028 211 E CA 0.162 56.564 56.400 0.003 0.000 0.899 211 E CB 0.767 30.490 29.700 0.039 0.000 1.032 211 E HN 0.251 nan 8.360 nan 0.000 0.468 212 G N 1.122 109.943 108.800 0.036 0.000 2.195 212 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 212 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 212 G C 0.561 175.510 174.900 0.082 0.000 0.984 212 G CA -0.212 44.901 45.100 0.022 0.000 0.633 212 G HN 0.462 nan 8.290 nan 0.000 0.525 213 G N -0.382 108.494 108.800 0.127 0.000 2.507 213 G HA2 0.683 4.644 3.960 0.000 0.000 0.271 213 G HA3 0.683 4.644 3.960 0.000 0.000 0.271 213 G C 0.637 175.648 174.900 0.185 0.000 1.189 213 G CA 0.315 45.541 45.100 0.211 0.000 0.859 213 G HN 1.564 nan 8.290 nan 0.000 0.542 214 V N -1.325 118.691 119.914 0.170 0.000 2.924 214 V HA 0.671 4.791 4.120 0.000 0.000 0.305 214 V C 0.560 176.678 176.094 0.041 0.000 1.073 214 V CA -0.238 62.104 62.300 0.071 0.000 1.098 214 V CB 1.248 33.069 31.823 -0.004 0.000 1.000 214 V HN 1.310 nan 8.190 nan 0.000 0.484 215 A N 4.743 127.571 122.820 0.015 0.000 2.893 215 A HA 0.717 5.037 4.320 0.000 0.000 0.333 215 A C -2.326 175.224 177.584 -0.056 0.000 1.152 215 A CA -1.403 50.628 52.037 -0.011 0.000 0.782 215 A CB 0.173 19.184 19.000 0.019 0.000 1.108 215 A HN 0.817 nan 8.150 nan 0.000 0.469 216 P HA 0.115 nan 4.420 nan 0.000 0.278 216 P C -0.504 176.659 177.300 -0.229 0.000 1.238 216 P CA -0.328 62.649 63.100 -0.205 0.000 0.794 216 P CB 0.710 32.178 31.700 -0.387 0.000 0.955 217 N N 2.268 120.842 118.700 -0.210 0.000 2.968 217 N HA 0.224 4.964 4.740 0.000 0.000 0.271 217 N C -0.085 175.289 175.510 -0.227 0.000 1.174 217 N CA -0.427 52.524 53.050 -0.165 0.000 1.096 217 N CB -0.500 37.932 38.487 -0.091 0.000 1.403 217 N HN 0.345 nan 8.380 nan 0.000 0.522 218 I N -1.640 118.771 120.570 -0.265 0.000 2.957 218 I HA 0.337 4.507 4.170 0.000 0.000 0.310 218 I C 0.459 176.477 176.117 -0.164 0.000 1.063 218 I CA -0.911 60.230 61.300 -0.264 0.000 1.033 218 I CB 2.137 39.897 38.000 -0.400 0.000 1.230 218 I HN 0.156 nan 8.210 nan 0.000 0.447 219 Q N 0.501 120.230 119.800 -0.117 0.000 2.378 219 Q HA 0.125 4.465 4.340 0.000 0.000 0.229 219 Q C 0.346 176.310 176.000 -0.059 0.000 0.882 219 Q CA 0.461 56.217 55.803 -0.077 0.000 0.936 219 Q CB 0.916 29.626 28.738 -0.048 0.000 1.092 219 Q HN 0.889 nan 8.270 nan 0.000 0.535 220 T N -3.870 110.647 114.554 -0.062 0.000 2.940 220 T HA 0.606 4.957 4.350 0.000 0.000 0.288 220 T C 0.825 175.498 174.700 -0.045 0.000 1.033 220 T CA -0.183 61.900 62.100 -0.028 0.000 1.033 220 T CB 1.876 70.746 68.868 0.002 0.000 1.079 220 T HN 0.023 nan 8.240 nan 0.000 0.496 221 A N 1.248 124.088 122.820 0.032 0.000 1.969 221 A HA 0.026 4.346 4.320 0.000 0.000 0.218 221 A C 2.004 179.583 177.584 -0.009 0.000 1.169 221 A CA 1.575 53.663 52.037 0.085 0.000 0.635 221 A CB -0.982 18.165 19.000 0.244 0.000 0.810 221 A HN 0.929 nan 8.150 nan 0.000 0.445 222 E N 0.435 120.662 120.200 0.046 0.000 2.110 222 E HA -0.175 4.175 4.350 0.000 0.000 0.193 222 E C 1.835 178.438 176.600 0.004 0.000 0.988 222 E CA 1.610 58.058 56.400 0.081 0.000 0.804 222 E CB -0.281 29.518 29.700 0.167 0.000 0.745 222 E HN 0.788 nan 8.360 nan 0.000 0.458 223 E N 0.630 120.810 120.200 -0.034 0.000 2.077 223 E HA -0.186 4.164 4.350 0.000 0.000 0.193 223 E C 2.047 178.565 176.600 -0.137 0.000 0.989 223 E CA 1.134 57.511 56.400 -0.038 0.000 0.800 223 E CB -0.228 29.455 29.700 -0.028 0.000 0.746 223 E HN 0.299 nan 8.360 nan 0.000 0.452 224 A N 1.205 123.838 122.820 -0.311 0.000 1.858 224 A HA -0.177 4.144 4.320 0.000 0.000 0.216 224 A C 2.232 179.591 177.584 -0.375 0.000 1.190 224 A CA 1.318 53.043 52.037 -0.521 0.000 0.617 224 A CB -0.799 17.475 19.000 -1.211 0.000 0.827 224 A HN 0.148 nan 8.150 nan 0.000 0.443 225 L N -0.323 120.687 121.223 -0.355 0.000 2.131 225 L HA -0.191 4.149 4.340 0.000 0.000 0.210 225 L C 1.934 178.638 176.870 -0.277 0.000 1.092 225 L CA 1.373 55.952 54.840 -0.434 0.000 0.759 225 L CB -0.554 40.880 42.059 -1.041 0.000 0.903 225 L HN 0.287 nan 8.230 nan 0.000 0.435 226 D N -0.338 119.998 120.400 -0.106 0.000 2.144 226 D HA -0.134 4.506 4.640 0.000 0.000 0.200 226 D C 2.340 178.656 176.300 0.026 0.000 0.978 226 D CA 0.872 54.904 54.000 0.053 0.000 0.833 226 D CB -0.013 40.847 40.800 0.099 0.000 0.961 226 D HN 0.151 nan 8.370 nan 0.000 0.470 227 L N 0.640 121.859 121.223 -0.008 0.000 2.017 227 L HA -0.128 4.212 4.340 0.000 0.000 0.208 227 L C 2.468 179.334 176.870 -0.006 0.000 1.073 227 L CA 1.085 55.931 54.840 0.009 0.000 0.745 227 L CB -0.624 41.432 42.059 -0.005 0.000 0.894 227 L HN 0.093 nan 8.230 nan 0.000 0.432 228 I N -0.917 119.633 120.570 -0.035 0.000 2.163 228 I HA -0.301 3.869 4.170 0.000 0.000 0.243 228 I C 2.556 178.683 176.117 0.017 0.000 1.085 228 I CA 1.083 62.376 61.300 -0.012 0.000 1.347 228 I CB -0.341 37.649 38.000 -0.018 0.000 1.044 228 I HN 0.038 nan 8.210 nan 0.000 0.408 229 V N 0.953 120.885 119.914 0.030 0.000 2.407 229 V HA -0.286 3.834 4.120 0.000 0.000 0.248 229 V C 2.005 178.135 176.094 0.060 0.000 1.055 229 V CA 2.005 64.350 62.300 0.075 0.000 1.049 229 V CB -0.658 31.256 31.823 0.151 0.000 0.662 229 V HN 0.409 nan 8.190 nan 0.000 0.455 230 D N 0.400 120.829 120.400 0.048 0.000 2.144 230 D HA -0.097 4.543 4.640 0.000 0.000 0.200 230 D C 2.211 178.526 176.300 0.025 0.000 0.978 230 D CA 1.519 55.539 54.000 0.033 0.000 0.833 230 D CB -0.352 40.463 40.800 0.024 0.000 0.961 230 D HN 0.451 nan 8.370 nan 0.000 0.470 231 A N 0.716 123.550 122.820 0.023 0.000 1.933 231 A HA -0.124 4.196 4.320 0.000 0.000 0.218 231 A C 2.345 179.956 177.584 0.045 0.000 1.175 231 A CA 0.809 52.860 52.037 0.024 0.000 0.628 231 A CB -0.639 18.368 19.000 0.013 0.000 0.814 231 A HN 0.185 nan 8.150 nan 0.000 0.444 232 I N -0.889 119.713 120.570 0.054 0.000 2.179 232 I HA -0.263 3.907 4.170 0.000 0.000 0.242 232 I C 2.497 178.651 176.117 0.062 0.000 1.088 232 I CA 1.711 63.058 61.300 0.078 0.000 1.357 232 I CB -0.311 37.731 38.000 0.070 0.000 1.051 232 I HN 0.189 nan 8.210 nan 0.000 0.409 233 K N 1.257 121.680 120.400 0.038 0.000 2.002 233 K HA -0.107 4.213 4.320 0.000 0.000 0.209 233 K C 2.224 178.816 176.600 -0.012 0.000 1.048 233 K CA 1.655 57.950 56.287 0.013 0.000 0.930 233 K CB -0.644 31.867 32.500 0.018 0.000 0.714 233 K HN 0.292 nan 8.250 nan 0.000 0.438 234 A N 0.875 123.694 122.820 -0.002 0.000 1.948 234 A HA -0.188 4.132 4.320 0.000 0.000 0.220 234 A C 2.238 179.804 177.584 -0.030 0.000 1.177 234 A CA 2.151 54.181 52.037 -0.013 0.000 0.636 234 A CB -0.908 18.091 19.000 -0.003 0.000 0.815 234 A HN 0.343 nan 8.150 nan 0.000 0.449 235 A N -2.149 120.662 122.820 -0.015 0.000 2.206 235 A HA 0.398 4.718 4.320 0.000 0.000 0.211 235 A C 1.848 179.234 177.584 -0.330 0.000 1.158 235 A CA 1.249 53.265 52.037 -0.036 0.000 0.761 235 A CB -0.864 18.237 19.000 0.168 0.000 0.801 235 A HN 1.974 nan 8.150 nan 0.000 0.473 236 G N -1.182 107.446 108.800 -0.287 0.000 2.132 236 G HA2 -0.226 3.734 3.960 0.000 0.000 0.234 236 G HA3 -0.226 3.734 3.960 0.000 0.000 0.234 236 G C 0.283 174.901 174.900 -0.470 0.000 0.989 236 G CA 0.396 45.277 45.100 -0.365 0.000 0.676 236 G HN 0.750 nan 8.290 nan 0.000 0.522 237 H N 0.025 119.098 119.070 0.005 0.000 2.507 237 H HA 0.201 4.757 4.556 0.000 0.000 0.294 237 H C 0.507 175.839 175.328 0.008 0.000 1.064 237 H CA -0.072 55.977 56.048 0.003 0.000 1.138 237 H CB 0.483 30.242 29.762 -0.005 0.000 1.515 237 H HN 0.389 nan 8.280 nan 0.000 0.547 238 D N 0.960 121.395 120.400 0.058 0.000 2.520 238 D HA 0.038 4.678 4.640 0.000 0.000 0.243 238 D C 1.509 177.843 176.300 0.057 0.000 1.160 238 D CA 1.851 55.882 54.000 0.052 0.000 0.877 238 D CB 0.361 41.178 40.800 0.027 0.000 1.150 238 D HN 0.650 nan 8.370 nan 0.000 0.494 239 G N 4.422 113.258 108.800 0.060 0.000 2.349 239 G HA2 -0.273 3.687 3.960 0.000 0.000 0.213 239 G HA3 -0.273 3.687 3.960 0.000 0.000 0.213 239 G C 1.150 176.086 174.900 0.059 0.000 1.044 239 G CA 0.367 45.500 45.100 0.055 0.000 0.633 239 G HN 0.550 nan 8.290 nan 0.000 0.506 240 K N 0.232 120.673 120.400 0.069 0.000 2.400 240 K HA 0.406 4.726 4.320 0.000 0.000 0.194 240 K C 0.407 177.019 176.600 0.020 0.000 1.033 240 K CA 0.770 57.091 56.287 0.056 0.000 1.021 240 K CB 1.186 33.725 32.500 0.066 0.000 0.808 240 K HN 0.330 nan 8.250 nan 0.000 0.505 241 V N 2.781 122.705 119.914 0.018 0.000 2.448 241 V HA 0.231 4.351 4.120 0.000 0.000 0.295 241 V C -0.202 175.879 176.094 -0.021 0.000 1.025 241 V CA -0.971 61.312 62.300 -0.028 0.000 0.859 241 V CB 1.688 33.499 31.823 -0.020 0.000 0.988 241 V HN 0.011 nan 8.190 nan 0.000 0.431 242 K N 3.827 124.182 120.400 -0.074 0.000 2.245 242 K HA 0.714 5.034 4.320 0.000 0.000 0.234 242 K C -0.689 175.864 176.600 -0.079 0.000 1.021 242 K CA -0.745 55.510 56.287 -0.053 0.000 0.898 242 K CB 2.205 34.670 32.500 -0.058 0.000 1.163 242 K HN 0.494 nan 8.250 nan 0.000 0.459 243 I N 0.044 120.606 120.570 -0.013 0.000 2.569 243 I HA 0.491 4.661 4.170 0.000 0.000 0.296 243 I C 0.295 176.441 176.117 0.047 0.000 1.028 243 I CA -0.905 60.399 61.300 0.006 0.000 1.082 243 I CB 2.295 40.316 38.000 0.035 0.000 1.264 243 I HN 0.557 nan 8.210 nan 0.000 0.429 244 G N 5.623 114.467 108.800 0.074 0.000 2.563 244 G HA2 0.835 4.796 3.960 0.000 0.000 0.302 244 G HA3 0.835 4.796 3.960 0.000 0.000 0.302 244 G C -1.350 173.537 174.900 -0.021 0.000 1.301 244 G CA -0.531 44.644 45.100 0.125 0.000 0.965 244 G HN 0.429 nan 8.290 nan 0.000 0.480 245 L N 0.398 121.550 121.223 -0.119 0.000 2.393 245 L HA 0.532 4.872 4.340 0.000 0.000 0.260 245 L C -1.511 175.210 176.870 -0.248 0.000 1.002 245 L CA -1.017 53.657 54.840 -0.277 0.000 0.818 245 L CB 2.856 44.671 42.059 -0.406 0.000 1.369 245 L HN 0.447 nan 8.230 nan 0.000 0.412 246 D N 0.113 120.353 120.400 -0.267 0.000 2.446 246 D HA 0.306 4.946 4.640 0.000 0.000 0.251 246 D C 0.378 176.545 176.300 -0.222 0.000 1.137 246 D CA -0.451 53.431 54.000 -0.197 0.000 0.890 246 D CB 1.341 42.082 40.800 -0.098 0.000 1.071 246 D HN 0.536 nan 8.370 nan 0.000 0.528 247 C N 2.809 121.962 119.300 -0.246 0.000 2.446 247 C HA 0.319 4.779 4.460 0.000 0.000 0.279 247 C C 1.772 176.705 174.990 -0.094 0.000 1.366 247 C CA 0.338 59.267 59.018 -0.149 0.000 1.763 247 C CB -1.274 26.364 27.740 -0.169 0.000 1.929 247 C HN 0.876 nan 8.230 nan 0.000 0.509 248 A N 1.482 124.186 122.820 -0.193 0.000 2.704 248 A HA -0.248 4.072 4.320 0.000 0.000 0.299 248 A C 1.733 179.038 177.584 -0.465 0.000 1.507 248 A CA 1.024 52.922 52.037 -0.230 0.000 0.776 248 A CB -1.960 16.939 19.000 -0.167 0.000 1.027 248 A HN 1.130 nan 8.150 nan 0.000 0.475 249 S N -0.685 114.637 115.700 -0.631 0.000 2.402 249 S HA -0.210 4.260 4.470 0.000 0.000 0.233 249 S C 1.805 175.826 174.600 -0.965 0.000 1.030 249 S CA 1.873 59.328 58.200 -1.241 0.000 1.003 249 S CB -0.678 62.088 63.200 -0.724 0.000 0.813 249 S HN 1.194 nan 8.310 nan 0.000 0.477 250 S N 1.887 117.291 115.700 -0.493 0.000 2.402 250 S HA -0.103 4.367 4.470 0.000 0.000 0.233 250 S C 1.818 176.213 174.600 -0.342 0.000 1.030 250 S CA 1.343 59.359 58.200 -0.307 0.000 1.003 250 S CB -0.435 62.658 63.200 -0.178 0.000 0.813 250 S HN 0.609 nan 8.310 nan 0.000 0.477 251 E N 0.752 120.667 120.200 -0.475 0.000 2.338 251 E HA -0.087 4.263 4.350 0.000 0.000 0.197 251 E C 0.909 177.126 176.600 -0.639 0.000 1.007 251 E CA 0.730 56.858 56.400 -0.455 0.000 0.849 251 E CB -0.137 29.331 29.700 -0.386 0.000 0.774 251 E HN 0.855 nan 8.360 nan 0.000 0.506 252 F N -2.170 117.444 119.950 -0.561 0.000 2.764 252 F HA 0.353 4.880 4.527 0.000 0.000 0.310 252 F C -0.099 175.536 175.800 -0.276 0.000 1.124 252 F CA -1.424 56.219 58.000 -0.595 0.000 1.252 252 F CB -0.357 38.167 39.000 -0.794 0.000 1.010 252 F HN -0.290 nan 8.300 nan 0.000 0.518 253 F N 4.553 124.243 119.950 -0.434 0.000 2.411 253 F HA 0.618 5.145 4.527 0.000 0.000 0.355 253 F C -0.447 175.112 175.800 -0.402 0.000 1.117 253 F CA -1.356 56.311 58.000 -0.556 0.000 1.139 253 F CB 0.658 39.338 39.000 -0.534 0.000 1.120 253 F HN 0.088 nan 8.300 nan 0.000 0.493 254 K N 4.699 124.654 120.400 -0.741 0.000 2.553 254 K HA 0.276 4.596 4.320 0.000 0.000 0.250 254 K C -1.050 175.236 176.600 -0.522 0.000 0.953 254 K CA -0.909 55.019 56.287 -0.598 0.000 0.800 254 K CB 1.892 34.121 32.500 -0.452 0.000 1.243 254 K HN 0.530 nan 8.250 nan 0.000 0.435 255 D N 1.281 121.411 120.400 -0.450 0.000 2.772 255 D HA -0.181 4.459 4.640 0.000 0.000 0.233 255 D C 0.829 176.933 176.300 -0.327 0.000 1.143 255 D CA 2.104 55.949 54.000 -0.260 0.000 0.700 255 D CB -0.827 39.973 40.800 0.001 0.000 1.076 255 D HN 1.104 nan 8.370 nan 0.000 0.430 256 G N -1.005 107.349 108.800 -0.743 0.000 2.162 256 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 256 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 256 G C 0.387 175.208 174.900 -0.131 0.000 0.976 256 G CA 0.857 45.709 45.100 -0.414 0.000 0.655 256 G HN 0.532 nan 8.290 nan 0.000 0.533 257 K N -1.449 118.769 120.400 -0.302 0.000 2.395 257 K HA 0.692 5.012 4.320 0.000 0.000 0.245 257 K C -1.203 175.296 176.600 -0.169 0.000 1.017 257 K CA -1.009 55.288 56.287 0.018 0.000 0.852 257 K CB 1.398 34.041 32.500 0.239 0.000 1.311 257 K HN 0.062 nan 8.250 nan 0.000 0.452 258 Y N 0.423 120.863 120.300 0.234 0.000 2.328 258 Y HA 0.184 4.734 4.550 0.000 0.000 0.336 258 Y C -0.526 175.377 175.900 0.005 0.000 0.960 258 Y CA -0.959 57.283 58.100 0.236 0.000 1.134 258 Y CB 1.359 40.036 38.460 0.361 0.000 1.166 258 Y HN 0.439 nan 8.280 nan 0.000 0.464 259 D N 3.985 124.322 120.400 -0.106 0.000 2.428 259 D HA 0.186 4.826 4.640 0.000 0.000 0.221 259 D C 0.342 176.524 176.300 -0.197 0.000 1.123 259 D CA -0.074 53.678 54.000 -0.414 0.000 0.869 259 D CB 0.747 40.947 40.800 -1.001 0.000 1.032 259 D HN 0.645 nan 8.370 nan 0.000 0.506 260 L N 2.390 123.512 121.223 -0.169 0.000 2.675 260 L HA 0.042 4.382 4.340 0.000 0.000 0.238 260 L C 0.654 177.476 176.870 -0.081 0.000 1.155 260 L CA 0.604 55.296 54.840 -0.247 0.000 0.881 260 L CB -0.041 41.912 42.059 -0.178 0.000 1.008 260 L HN 0.349 nan 8.230 nan 0.000 0.443 261 D N -1.038 119.373 120.400 0.017 0.000 2.760 261 D HA -0.014 4.626 4.640 0.000 0.000 0.314 261 D C 1.317 177.634 176.300 0.029 0.000 1.464 261 D CA -0.468 53.542 54.000 0.017 0.000 0.797 261 D CB 0.136 40.972 40.800 0.060 0.000 1.149 261 D HN 0.189 nan 8.370 nan 0.000 0.455 262 F N 0.468 120.370 119.950 -0.079 0.000 2.373 262 F HA 0.064 4.591 4.527 0.000 0.000 0.300 262 F C 1.309 177.109 175.800 0.001 0.000 1.080 262 F CA 0.819 58.792 58.000 -0.044 0.000 1.417 262 F CB -0.186 38.798 39.000 -0.026 0.000 1.070 262 F HN -0.135 nan 8.300 nan 0.000 0.546 263 K N 0.258 120.232 120.400 -0.710 0.000 2.418 263 K HA -0.028 4.292 4.320 0.000 0.000 0.195 263 K C 0.323 176.797 176.600 -0.210 0.000 1.035 263 K CA 0.172 56.130 56.287 -0.547 0.000 1.003 263 K CB -0.241 31.899 32.500 -0.601 0.000 0.793 263 K HN 0.127 nan 8.250 nan 0.000 0.494 264 N N 1.262 119.888 118.700 -0.123 0.000 2.408 264 N HA 0.065 4.805 4.740 0.000 0.000 0.257 264 N C -2.107 173.417 175.510 0.025 0.000 1.064 264 N CA -2.217 50.812 53.050 -0.034 0.000 0.952 264 N CB 1.271 39.756 38.487 -0.004 0.000 1.093 264 N HN -0.163 nan 8.380 nan 0.000 0.490 265 P HA -0.048 nan 4.420 nan 0.000 0.225 265 P C 0.027 177.370 177.300 0.072 0.000 1.148 265 P CA 1.010 64.141 63.100 0.051 0.000 0.779 265 P CB 0.333 32.053 31.700 0.033 0.000 0.780 266 N N -0.287 118.450 118.700 0.063 0.000 2.458 266 N HA 0.062 4.802 4.740 0.000 0.000 0.274 266 N C -0.157 175.409 175.510 0.092 0.000 1.242 266 N CA -0.007 53.082 53.050 0.064 0.000 0.904 266 N CB 0.214 38.722 38.487 0.035 0.000 1.206 266 N HN 0.011 nan 8.380 nan 0.000 0.510 267 S N 0.685 116.481 115.700 0.161 0.000 2.558 267 S HA -0.090 4.380 4.470 0.000 0.000 0.288 267 S C -0.059 174.678 174.600 0.229 0.000 1.318 267 S CA -0.055 58.299 58.200 0.257 0.000 1.056 267 S CB 0.641 64.090 63.200 0.414 0.000 0.853 267 S HN 0.207 nan 8.310 nan 0.000 0.505 268 D N 3.004 123.512 120.400 0.181 0.000 2.393 268 D HA 0.234 4.874 4.640 0.000 0.000 0.232 268 D C 0.981 177.095 176.300 -0.310 0.000 1.192 268 D CA -0.046 53.944 54.000 -0.016 0.000 0.882 268 D CB 0.617 41.420 40.800 0.005 0.000 1.038 268 D HN 0.575 nan 8.370 nan 0.000 0.499 269 K N 1.056 121.009 120.400 -0.745 0.000 2.218 269 K HA -0.149 4.171 4.320 0.000 0.000 0.205 269 K C 1.663 177.771 176.600 -0.819 0.000 1.046 269 K CA 1.404 56.780 56.287 -1.517 0.000 0.933 269 K CB 0.099 31.950 32.500 -1.082 0.000 0.728 269 K HN 0.401 nan 8.250 nan 0.000 0.454 270 S N 0.843 116.312 115.700 -0.385 0.000 2.453 270 S HA -0.054 4.416 4.470 0.000 0.000 0.231 270 S C 1.505 176.073 174.600 -0.053 0.000 1.005 270 S CA 0.805 58.903 58.200 -0.169 0.000 0.949 270 S CB 0.021 63.156 63.200 -0.107 0.000 0.774 270 S HN 0.251 nan 8.310 nan 0.000 0.510 271 K N -0.074 120.315 120.400 -0.020 0.000 2.365 271 K HA 0.082 4.402 4.320 0.000 0.000 0.197 271 K C -0.277 176.524 176.600 0.335 0.000 1.042 271 K CA -0.023 56.350 56.287 0.143 0.000 0.987 271 K CB 0.080 32.667 32.500 0.145 0.000 0.779 271 K HN 0.312 nan 8.250 nan 0.000 0.484 272 W N 2.138 123.468 121.300 0.049 0.000 2.231 272 W HA 0.072 4.732 4.660 0.000 0.000 0.341 272 W C 0.290 176.865 176.519 0.094 0.000 1.298 272 W CA -0.605 56.787 57.345 0.079 0.000 1.266 272 W CB -0.285 29.215 29.460 0.066 0.000 1.172 272 W HN -0.058 nan 8.180 nan 0.000 0.568 273 L N 2.734 124.172 121.223 0.357 0.000 2.334 273 L HA 0.481 4.821 4.340 0.000 0.000 0.272 273 L C 0.998 178.066 176.870 0.330 0.000 1.020 273 L CA -1.016 53.984 54.840 0.267 0.000 0.812 273 L CB 1.363 43.530 42.059 0.180 0.000 1.264 273 L HN 0.408 nan 8.230 nan 0.000 0.439 274 T N -1.994 112.704 114.554 0.239 0.000 2.816 274 T HA 0.236 4.587 4.350 0.000 0.000 0.282 274 T C 1.290 176.135 174.700 0.242 0.000 0.993 274 T CA -0.083 62.167 62.100 0.250 0.000 0.994 274 T CB 1.504 70.461 68.868 0.147 0.000 1.025 274 T HN 0.709 nan 8.240 nan 0.000 0.529 275 G N 1.316 110.262 108.800 0.243 0.000 2.491 275 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 275 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 275 G C -0.771 174.116 174.900 -0.022 0.000 1.180 275 G CA 0.776 45.919 45.100 0.072 0.000 0.774 275 G HN 0.679 nan 8.290 nan 0.000 0.562 276 P HA -0.055 nan 4.420 nan 0.000 0.218 276 P C 1.765 179.100 177.300 0.059 0.000 1.149 276 P CA 1.155 64.292 63.100 0.061 0.000 0.817 276 P CB -0.017 31.712 31.700 0.047 0.000 0.785 277 Q N -1.016 118.810 119.800 0.044 0.000 2.046 277 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 277 Q C 2.086 178.051 176.000 -0.058 0.000 0.975 277 Q CA 0.902 56.720 55.803 0.025 0.000 0.836 277 Q CB -0.716 28.055 28.738 0.055 0.000 0.896 277 Q HN 0.118 nan 8.270 nan 0.000 0.428 278 L N 0.548 121.702 121.223 -0.116 0.000 2.046 278 L HA -0.117 4.224 4.340 0.000 0.000 0.208 278 L C 2.096 178.614 176.870 -0.586 0.000 1.077 278 L CA 2.060 56.669 54.840 -0.385 0.000 0.747 278 L CB -0.744 41.071 42.059 -0.406 0.000 0.896 278 L HN 0.131 nan 8.230 nan 0.000 0.432 279 A N -0.882 121.807 122.820 -0.218 0.000 1.972 279 A HA -0.216 4.104 4.320 0.000 0.000 0.219 279 A C 1.968 179.595 177.584 0.073 0.000 1.169 279 A CA 1.817 53.807 52.037 -0.078 0.000 0.635 279 A CB -0.763 18.346 19.000 0.181 0.000 0.810 279 A HN 0.544 nan 8.150 nan 0.000 0.446 280 D N -0.026 120.404 120.400 0.051 0.000 2.084 280 D HA -0.151 4.489 4.640 0.000 0.000 0.194 280 D C 1.964 178.307 176.300 0.072 0.000 0.990 280 D CA 1.018 55.085 54.000 0.112 0.000 0.826 280 D CB -0.534 40.311 40.800 0.076 0.000 0.971 280 D HN 0.400 nan 8.370 nan 0.000 0.453 281 L N 0.202 121.379 121.223 -0.077 0.000 2.021 281 L HA -0.290 4.050 4.340 0.000 0.000 0.215 281 L C 2.559 179.452 176.870 0.039 0.000 1.074 281 L CA 1.518 56.310 54.840 -0.081 0.000 0.760 281 L CB -0.297 41.597 42.059 -0.275 0.000 0.889 281 L HN 0.084 nan 8.230 nan 0.000 0.433 282 Y N -0.307 119.978 120.300 -0.024 0.000 2.070 282 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 282 Y C 2.617 178.555 175.900 0.063 0.000 1.148 282 Y CA 1.741 59.814 58.100 -0.045 0.000 1.125 282 Y CB -1.365 36.959 38.460 -0.228 0.000 0.975 282 Y HN 0.326 nan 8.280 nan 0.000 0.492 283 H N -0.858 118.414 119.070 0.337 0.000 2.426 283 H HA -0.178 4.378 4.556 0.000 0.000 0.298 283 H C 2.511 177.929 175.328 0.151 0.000 1.107 283 H CA 1.781 57.971 56.048 0.235 0.000 1.298 283 H CB -0.038 29.842 29.762 0.197 0.000 1.377 283 H HN 0.334 nan 8.280 nan 0.000 0.519 284 S N 0.262 116.110 115.700 0.246 0.000 2.368 284 S HA -0.136 4.334 4.470 0.000 0.000 0.225 284 S C 2.031 176.724 174.600 0.155 0.000 1.030 284 S CA 1.151 59.447 58.200 0.160 0.000 0.999 284 S CB -0.363 62.909 63.200 0.120 0.000 0.844 284 S HN 0.385 nan 8.310 nan 0.000 0.459 285 L N 0.739 122.091 121.223 0.216 0.000 2.072 285 L HA 0.017 4.357 4.340 0.000 0.000 0.205 285 L C 2.931 179.960 176.870 0.265 0.000 1.079 285 L CA 1.416 56.437 54.840 0.301 0.000 0.752 285 L CB -0.658 41.606 42.059 0.341 0.000 0.906 285 L HN 0.339 nan 8.230 nan 0.000 0.436 286 M N -0.396 119.325 119.600 0.202 0.000 2.267 286 M HA -0.225 4.255 4.480 0.000 0.000 0.263 286 M C 2.189 178.556 176.300 0.110 0.000 1.063 286 M CA 1.615 57.005 55.300 0.151 0.000 1.090 286 M CB -0.533 32.134 32.600 0.113 0.000 1.392 286 M HN 0.171 nan 8.290 nan 0.000 0.422 287 K N 0.338 120.794 120.400 0.093 0.000 2.228 287 K HA -0.081 4.239 4.320 0.000 0.000 0.202 287 K C 2.057 178.626 176.600 -0.052 0.000 1.051 287 K CA 0.883 57.190 56.287 0.035 0.000 0.960 287 K CB 0.150 32.675 32.500 0.042 0.000 0.743 287 K HN 0.209 nan 8.250 nan 0.000 0.458 288 R N -0.798 119.615 120.500 -0.144 0.000 2.308 288 R HA 0.077 4.417 4.340 0.000 0.000 0.202 288 R C -0.638 175.282 176.300 -0.633 0.000 0.898 288 R CA 0.159 56.004 56.100 -0.426 0.000 1.046 288 R CB 0.471 30.405 30.300 -0.609 0.000 1.026 288 R HN -0.048 nan 8.270 nan 0.000 0.512 289 Y N -0.636 119.699 120.300 0.058 0.000 2.553 289 Y HA 0.358 4.908 4.550 0.000 0.000 0.347 289 Y C -2.177 173.753 175.900 0.050 0.000 1.019 289 Y CA -3.250 54.883 58.100 0.056 0.000 1.032 289 Y CB 1.672 40.173 38.460 0.069 0.000 1.284 289 Y HN -0.068 nan 8.280 nan 0.000 0.466 290 P HA 0.130 nan 4.420 nan 0.000 0.235 290 P C -0.426 176.950 177.300 0.126 0.000 1.720 290 P CA 0.652 63.836 63.100 0.139 0.000 1.003 290 P CB -0.526 31.239 31.700 0.108 0.000 1.968 291 I N 1.570 122.221 120.570 0.135 0.000 2.371 291 I HA 0.041 4.212 4.170 0.000 0.000 0.290 291 I C 1.632 177.799 176.117 0.085 0.000 1.028 291 I CA -0.393 60.966 61.300 0.099 0.000 1.345 291 I CB 1.821 39.878 38.000 0.094 0.000 1.407 291 I HN -0.021 nan 8.210 nan 0.000 0.501 292 V N 1.433 121.408 119.914 0.101 0.000 3.477 292 V HA 0.350 4.470 4.120 0.000 0.000 0.297 292 V C 0.354 176.545 176.094 0.161 0.000 1.433 292 V CA 0.006 62.397 62.300 0.151 0.000 1.052 292 V CB 0.441 32.415 31.823 0.252 0.000 0.895 292 V HN 0.634 nan 8.190 nan 0.000 0.438 293 S N 0.401 116.161 115.700 0.101 0.000 2.535 293 S HA 0.777 5.247 4.470 0.000 0.000 0.272 293 S C -1.636 172.931 174.600 -0.055 0.000 1.149 293 S CA -0.476 57.749 58.200 0.042 0.000 0.888 293 S CB 1.827 65.069 63.200 0.071 0.000 1.110 293 S HN 0.232 nan 8.310 nan 0.000 0.463 294 I N 3.494 123.998 120.570 -0.110 0.000 2.478 294 I HA 0.451 4.621 4.170 0.000 0.000 0.287 294 I C -0.121 175.870 176.117 -0.210 0.000 1.042 294 I CA -0.436 60.735 61.300 -0.216 0.000 1.067 294 I CB 1.718 39.539 38.000 -0.298 0.000 1.233 294 I HN 0.769 nan 8.210 nan 0.000 0.431 295 E N 5.730 125.788 120.200 -0.236 0.000 2.183 295 E HA 0.224 4.574 4.350 0.000 0.000 0.271 295 E C -0.830 175.635 176.600 -0.225 0.000 0.919 295 E CA -0.343 55.957 56.400 -0.167 0.000 0.781 295 E CB 1.092 30.719 29.700 -0.122 0.000 1.140 295 E HN 0.494 nan 8.360 nan 0.000 0.402 296 D N 4.190 124.535 120.400 -0.091 0.000 2.735 296 D HA -0.138 4.502 4.640 0.000 0.000 0.235 296 D C -1.827 174.127 176.300 -0.577 0.000 1.175 296 D CA 0.475 54.399 54.000 -0.126 0.000 0.683 296 D CB -0.422 40.352 40.800 -0.042 0.000 1.008 296 D HN 0.449 nan 8.370 nan 0.000 0.416 297 P HA -0.080 nan 4.420 nan 0.000 0.221 297 P C 0.333 176.510 177.300 -1.872 0.000 1.150 297 P CA 1.009 63.261 63.100 -1.413 0.000 0.800 297 P CB 0.252 30.930 31.700 -1.703 0.000 0.787 298 F N -0.587 118.757 119.950 -1.010 0.000 2.611 298 F HA 0.641 5.168 4.527 0.000 0.000 0.324 298 F C 0.751 176.417 175.800 -0.222 0.000 1.061 298 F CA -1.831 55.724 58.000 -0.742 0.000 0.954 298 F CB 0.206 38.691 39.000 -0.857 0.000 1.301 298 F HN -0.224 nan 8.300 nan 0.000 0.482 299 A N 0.537 123.391 122.820 0.057 0.000 2.448 299 A HA 0.185 4.505 4.320 0.000 0.000 0.239 299 A C 1.488 179.081 177.584 0.014 0.000 1.080 299 A CA 0.160 52.101 52.037 -0.159 0.000 0.779 299 A CB -0.116 18.404 19.000 -0.800 0.000 1.026 299 A HN 0.970 nan 8.150 nan 0.000 0.499 300 E N 0.150 120.305 120.200 -0.075 0.000 2.233 300 E HA -0.253 4.097 4.350 0.000 0.000 0.199 300 E C -0.238 176.202 176.600 -0.267 0.000 1.004 300 E CA 1.919 58.249 56.400 -0.117 0.000 0.819 300 E CB -0.086 29.597 29.700 -0.028 0.000 0.738 300 E HN 0.657 nan 8.360 nan 0.000 0.478 301 D N 0.213 120.498 120.400 -0.192 0.000 2.527 301 D HA 0.020 4.660 4.640 0.000 0.000 0.224 301 D C -0.341 175.874 176.300 -0.142 0.000 1.217 301 D CA -0.083 53.794 54.000 -0.206 0.000 0.819 301 D CB 0.283 41.168 40.800 0.142 0.000 1.061 301 D HN 0.034 nan 8.370 nan 0.000 0.515 302 D N -0.009 120.317 120.400 -0.123 0.000 3.032 302 D HA -0.008 4.633 4.640 0.000 0.000 0.241 302 D C 1.106 177.525 176.300 0.198 0.000 1.196 302 D CA -0.279 53.752 54.000 0.051 0.000 0.927 302 D CB -0.428 40.335 40.800 -0.062 0.000 1.129 302 D HN 0.128 nan 8.370 nan 0.000 0.458 303 W N 0.729 122.139 121.300 0.183 0.000 2.290 303 W HA -0.285 4.376 4.660 0.000 0.000 0.318 303 W C 2.044 178.685 176.519 0.202 0.000 1.248 303 W CA 1.288 58.724 57.345 0.152 0.000 1.263 303 W CB -0.223 29.267 29.460 0.049 0.000 1.147 303 W HN 0.249 nan 8.180 nan 0.000 0.494 304 E N 0.006 120.426 120.200 0.366 0.000 2.110 304 E HA -0.155 4.195 4.350 0.000 0.000 0.193 304 E C 2.155 178.846 176.600 0.152 0.000 0.988 304 E CA 1.613 58.154 56.400 0.235 0.000 0.804 304 E CB -1.298 28.496 29.700 0.156 0.000 0.745 304 E HN 0.257 nan 8.360 nan 0.000 0.458 305 A N 0.353 123.187 122.820 0.023 0.000 1.902 305 A HA -0.134 4.186 4.320 0.000 0.000 0.217 305 A C 1.844 179.178 177.584 -0.415 0.000 1.181 305 A CA 1.240 53.045 52.037 -0.387 0.000 0.623 305 A CB -1.002 17.550 19.000 -0.747 0.000 0.818 305 A HN 0.347 nan 8.150 nan 0.000 0.443 306 W N 0.370 121.607 121.300 -0.104 0.000 2.353 306 W HA -0.117 4.543 4.660 0.000 0.000 0.319 306 W C 2.922 179.614 176.519 0.289 0.000 1.207 306 W CA 1.776 59.259 57.345 0.230 0.000 1.291 306 W CB -0.905 28.673 29.460 0.196 0.000 1.159 306 W HN 0.238 nan 8.180 nan 0.000 0.478 307 S N -1.339 114.662 115.700 0.501 0.000 2.380 307 S HA -0.328 4.142 4.470 0.000 0.000 0.229 307 S C 1.684 176.515 174.600 0.385 0.000 1.043 307 S CA 1.757 60.201 58.200 0.407 0.000 1.038 307 S CB -0.873 62.524 63.200 0.328 0.000 0.872 307 S HN 0.387 nan 8.310 nan 0.000 0.456 308 H N -0.634 118.568 119.070 0.220 0.000 2.267 308 H HA -0.145 4.411 4.556 0.000 0.000 0.297 308 H C 2.189 177.680 175.328 0.273 0.000 1.080 308 H CA 1.919 58.074 56.048 0.179 0.000 1.278 308 H CB -0.325 29.481 29.762 0.073 0.000 1.365 308 H HN 0.418 nan 8.280 nan 0.000 0.489 309 F N 0.963 120.943 119.950 0.050 0.000 2.095 309 F HA -0.226 4.301 4.527 0.000 0.000 0.298 309 F C 2.418 178.298 175.800 0.132 0.000 1.104 309 F CA 1.251 59.308 58.000 0.095 0.000 1.232 309 F CB -1.180 38.006 39.000 0.311 0.000 0.987 309 F HN 0.132 nan 8.300 nan 0.000 0.475 310 F N 1.396 121.409 119.950 0.104 0.000 2.147 310 F HA -0.278 4.250 4.527 0.000 0.000 0.301 310 F C 2.352 178.100 175.800 -0.086 0.000 1.084 310 F CA 2.054 60.036 58.000 -0.031 0.000 1.268 310 F CB -0.620 38.448 39.000 0.113 0.000 1.009 310 F HN -0.076 nan 8.300 nan 0.000 0.486 311 K N -1.165 119.235 120.400 -0.000 0.000 2.218 311 K HA -0.170 4.150 4.320 0.000 0.000 0.205 311 K C 1.177 177.664 176.600 -0.189 0.000 1.046 311 K CA 1.801 58.041 56.287 -0.077 0.000 0.933 311 K CB -0.366 32.127 32.500 -0.013 0.000 0.728 311 K HN 0.460 nan 8.250 nan 0.000 0.454 312 T N -4.280 110.142 114.554 -0.220 0.000 3.275 312 T HA 0.421 4.772 4.350 0.000 0.000 0.298 312 T C 1.127 175.733 174.700 -0.157 0.000 0.988 312 T CA 0.027 62.031 62.100 -0.160 0.000 0.936 312 T CB 0.841 69.653 68.868 -0.095 0.000 1.159 312 T HN 0.058 nan 8.240 nan 0.000 0.519 313 A N 2.295 124.822 122.820 -0.488 0.000 1.824 313 A HA 0.438 4.758 4.320 0.000 0.000 0.215 313 A C 2.381 179.735 177.584 -0.384 0.000 1.209 313 A CA 1.715 53.346 52.037 -0.676 0.000 0.614 313 A CB -1.468 17.042 19.000 -0.816 0.000 0.852 313 A HN 1.655 nan 8.150 nan 0.000 0.447 314 G N -1.355 107.203 108.800 -0.403 0.000 2.159 314 G HA2 -0.227 3.733 3.960 0.000 0.000 0.256 314 G HA3 -0.227 3.733 3.960 0.000 0.000 0.256 314 G C 0.291 175.062 174.900 -0.214 0.000 0.977 314 G CA 0.801 45.744 45.100 -0.261 0.000 0.652 314 G HN 1.677 nan 8.290 nan 0.000 0.531 315 I N -3.692 116.729 120.570 -0.247 0.000 3.239 315 I HA 0.761 4.931 4.170 0.000 0.000 0.314 315 I C 0.001 176.011 176.117 -0.179 0.000 1.126 315 I CA -1.531 59.669 61.300 -0.168 0.000 0.973 315 I CB 1.581 39.522 38.000 -0.098 0.000 1.252 315 I HN 0.056 nan 8.210 nan 0.000 0.463 316 Q N 1.720 121.442 119.800 -0.129 0.000 2.311 316 Q HA 0.399 4.739 4.340 0.000 0.000 0.272 316 Q C -1.511 174.462 176.000 -0.045 0.000 1.012 316 Q CA -0.026 55.703 55.803 -0.123 0.000 0.891 316 Q CB 0.880 29.609 28.738 -0.013 0.000 1.201 316 Q HN 0.600 nan 8.270 nan 0.000 0.391 317 I N 4.738 125.309 120.570 0.002 0.000 2.411 317 I HA 0.215 4.385 4.170 0.000 0.000 0.284 317 I C -1.002 175.105 176.117 -0.016 0.000 1.012 317 I CA -0.469 60.859 61.300 0.046 0.000 1.119 317 I CB 1.863 39.994 38.000 0.219 0.000 1.261 317 I HN 0.383 nan 8.210 nan 0.000 0.448 318 V N 5.591 125.496 119.914 -0.015 0.000 2.439 318 V HA 0.722 4.842 4.120 0.000 0.000 0.282 318 V C 0.497 176.637 176.094 0.076 0.000 1.039 318 V CA -0.767 61.507 62.300 -0.043 0.000 0.913 318 V CB 1.351 33.127 31.823 -0.078 0.000 0.983 318 V HN 0.747 nan 8.190 nan 0.000 0.460 319 A N 2.712 125.512 122.820 -0.033 0.000 2.301 319 A HA 0.629 4.949 4.320 0.000 0.000 0.298 319 A C 0.180 177.746 177.584 -0.031 0.000 1.185 319 A CA -0.182 51.814 52.037 -0.069 0.000 0.830 319 A CB 0.964 19.823 19.000 -0.235 0.000 1.112 319 A HN 0.909 nan 8.150 nan 0.000 0.508 320 D N 0.426 120.818 120.400 -0.014 0.000 3.054 320 D HA 0.011 4.651 4.640 0.000 0.000 0.209 320 D C 0.627 176.905 176.300 -0.035 0.000 1.527 320 D CA 0.397 54.389 54.000 -0.014 0.000 1.427 320 D CB 0.083 40.882 40.800 -0.001 0.000 1.059 320 D HN 0.362 nan 8.370 nan 0.000 0.243 321 D N 0.311 120.695 120.400 -0.028 0.000 2.264 321 D HA -0.078 4.562 4.640 0.000 0.000 0.208 321 D C 2.019 178.274 176.300 -0.074 0.000 0.966 321 D CA 0.307 54.287 54.000 -0.034 0.000 0.864 321 D CB 0.080 40.859 40.800 -0.035 0.000 0.933 321 D HN 0.181 nan 8.370 nan 0.000 0.499 322 L N 0.567 121.675 121.223 -0.192 0.000 2.109 322 L HA -0.099 4.242 4.340 0.000 0.000 0.207 322 L C 2.120 178.809 176.870 -0.301 0.000 1.086 322 L CA 1.765 56.339 54.840 -0.444 0.000 0.760 322 L CB -0.448 41.005 42.059 -1.011 0.000 0.910 322 L HN 0.050 nan 8.230 nan 0.000 0.437 323 T N -4.287 110.164 114.554 -0.172 0.000 2.990 323 T HA 0.111 4.461 4.350 0.000 0.000 0.249 323 T C 1.025 175.710 174.700 -0.025 0.000 1.039 323 T CA 0.464 62.529 62.100 -0.058 0.000 1.036 323 T CB -0.463 68.412 68.868 0.012 0.000 0.994 323 T HN 0.623 nan 8.240 nan 0.000 0.489 324 V N 0.260 120.162 119.914 -0.019 0.000 4.766 324 V HA -0.273 3.847 4.120 0.000 0.000 0.260 324 V C 0.446 176.537 176.094 -0.004 0.000 0.542 324 V CA 0.882 63.182 62.300 0.001 0.000 0.766 324 V CB -3.600 28.243 31.823 0.034 0.000 0.697 324 V HN 0.742 nan 8.190 nan 0.000 1.171 325 T N -1.228 113.321 114.554 -0.009 0.000 3.996 325 T HA -0.260 4.090 4.350 0.000 0.000 0.348 325 T C 0.226 174.911 174.700 -0.025 0.000 0.757 325 T CA 1.573 63.663 62.100 -0.016 0.000 1.898 325 T CB -1.540 67.321 68.868 -0.012 0.000 1.861 325 T HN 1.299 nan 8.240 nan 0.000 0.821 326 N N 0.662 119.344 118.700 -0.029 0.000 2.443 326 N HA 0.306 5.046 4.740 0.000 0.000 0.269 326 N C -1.804 173.670 175.510 -0.060 0.000 0.985 326 N CA -2.292 50.735 53.050 -0.038 0.000 0.921 326 N CB 2.183 40.652 38.487 -0.029 0.000 1.195 326 N HN -0.097 nan 8.380 nan 0.000 0.492 327 P HA -0.163 nan 4.420 nan 0.000 0.215 327 P C 0.840 178.078 177.300 -0.103 0.000 1.157 327 P CA 1.749 64.791 63.100 -0.096 0.000 0.874 327 P CB 0.480 32.130 31.700 -0.083 0.000 0.790 328 K N -0.377 119.973 120.400 -0.083 0.000 2.032 328 K HA -0.129 4.191 4.320 0.000 0.000 0.209 328 K C 2.238 178.782 176.600 -0.093 0.000 1.048 328 K CA 1.285 57.520 56.287 -0.088 0.000 0.927 328 K CB -0.332 32.123 32.500 -0.074 0.000 0.712 328 K HN 0.123 nan 8.250 nan 0.000 0.441 329 R N 0.632 121.092 120.500 -0.066 0.000 2.115 329 R HA -0.010 4.330 4.340 0.000 0.000 0.226 329 R C 2.320 178.619 176.300 -0.002 0.000 1.100 329 R CA 0.942 57.033 56.100 -0.016 0.000 0.980 329 R CB -0.412 29.893 30.300 0.009 0.000 0.875 329 R HN 0.267 nan 8.270 nan 0.000 0.445 330 I N 1.084 121.606 120.570 -0.080 0.000 2.252 330 I HA -0.230 3.940 4.170 0.000 0.000 0.245 330 I C 2.700 178.672 176.117 -0.243 0.000 1.102 330 I CA 1.146 62.339 61.300 -0.177 0.000 1.385 330 I CB -0.515 37.329 38.000 -0.260 0.000 1.064 330 I HN 0.093 nan 8.210 nan 0.000 0.414 331 A N 0.734 123.432 122.820 -0.204 0.000 1.884 331 A HA -0.281 4.039 4.320 0.000 0.000 0.219 331 A C 2.397 179.865 177.584 -0.195 0.000 1.197 331 A CA 2.860 54.776 52.037 -0.202 0.000 0.637 331 A CB -1.334 17.570 19.000 -0.161 0.000 0.827 331 A HN 0.411 nan 8.150 nan 0.000 0.450 332 T N 0.319 114.752 114.554 -0.201 0.000 2.684 332 T HA -0.093 4.257 4.350 0.000 0.000 0.267 332 T C 2.194 176.741 174.700 -0.256 0.000 1.036 332 T CA 1.975 63.885 62.100 -0.317 0.000 1.148 332 T CB -0.572 67.982 68.868 -0.523 0.000 0.863 332 T HN 0.664 nan 8.240 nan 0.000 0.436 333 A N 0.687 123.506 122.820 -0.001 0.000 1.933 333 A HA 0.012 4.333 4.320 0.000 0.000 0.218 333 A C 2.290 180.001 177.584 0.212 0.000 1.175 333 A CA 1.120 53.331 52.037 0.291 0.000 0.628 333 A CB -0.745 18.553 19.000 0.497 0.000 0.814 333 A HN 0.522 nan 8.150 nan 0.000 0.444 334 I N -0.337 120.230 120.570 -0.005 0.000 2.252 334 I HA -0.239 3.931 4.170 0.000 0.000 0.245 334 I C 2.603 178.721 176.117 0.002 0.000 1.102 334 I CA 1.693 62.967 61.300 -0.043 0.000 1.385 334 I CB -0.187 37.623 38.000 -0.316 0.000 1.064 334 I HN 0.553 nan 8.210 nan 0.000 0.414 335 E N 1.830 121.993 120.200 -0.061 0.000 2.106 335 E HA -0.243 4.107 4.350 0.000 0.000 0.192 335 E C 1.693 178.280 176.600 -0.022 0.000 0.984 335 E CA 1.314 57.680 56.400 -0.057 0.000 0.806 335 E CB 0.047 29.683 29.700 -0.106 0.000 0.750 335 E HN 0.458 nan 8.360 nan 0.000 0.458 336 K N 0.469 120.857 120.400 -0.020 0.000 2.444 336 K HA 0.067 4.387 4.320 0.000 0.000 0.193 336 K C -0.130 176.537 176.600 0.112 0.000 1.024 336 K CA 0.089 56.396 56.287 0.033 0.000 1.077 336 K CB 0.202 32.714 32.500 0.020 0.000 0.833 336 K HN 0.040 nan 8.250 nan 0.000 0.517 337 K N -0.333 120.125 120.400 0.097 0.000 3.257 337 K HA -0.248 4.072 4.320 0.000 0.000 0.270 337 K C 0.532 177.099 176.600 -0.054 0.000 0.984 337 K CA 0.214 56.527 56.287 0.043 0.000 0.739 337 K CB -1.505 31.079 32.500 0.140 0.000 1.351 337 K HN 0.358 nan 8.250 nan 0.000 0.463 338 A N -0.081 122.757 122.820 0.029 0.000 1.984 338 A HA 0.480 4.801 4.320 0.000 0.000 0.214 338 A C 0.869 178.426 177.584 -0.045 0.000 1.173 338 A CA 1.337 53.461 52.037 0.144 0.000 0.673 338 A CB 0.311 19.491 19.000 0.300 0.000 0.830 338 A HN 0.685 nan 8.150 nan 0.000 0.453 339 A N -0.682 121.857 122.820 -0.468 0.000 2.568 339 A HA 0.569 4.889 4.320 0.000 0.000 0.291 339 A C -1.190 175.648 177.584 -1.244 0.000 1.159 339 A CA 0.216 51.847 52.037 -0.677 0.000 0.679 339 A CB 0.515 19.244 19.000 -0.451 0.000 1.285 339 A HN 0.229 nan 8.150 nan 0.000 0.428 340 D N -1.204 118.592 120.400 -1.006 0.000 2.582 340 D HA 0.538 5.178 4.640 0.000 0.000 0.246 340 D C -0.159 175.661 176.300 -0.799 0.000 1.334 340 D CA 0.708 54.081 54.000 -1.046 0.000 0.805 340 D CB 0.580 41.343 40.800 -0.063 0.000 1.087 340 D HN 1.140 nan 8.370 nan 0.000 0.499 341 A N 0.191 122.478 122.820 -0.889 0.000 2.547 341 A HA 0.605 4.925 4.320 0.000 0.000 0.297 341 A C -1.884 175.567 177.584 -0.221 0.000 1.056 341 A CA -0.910 50.939 52.037 -0.313 0.000 0.688 341 A CB 1.476 20.432 19.000 -0.073 0.000 1.282 341 A HN 0.176 nan 8.150 nan 0.000 0.400 342 L N 1.706 122.964 121.223 0.058 0.000 2.322 342 L HA 0.793 5.133 4.340 0.000 0.000 0.279 342 L C -1.086 175.786 176.870 0.004 0.000 1.036 342 L CA -0.656 54.252 54.840 0.114 0.000 0.807 342 L CB 1.442 43.602 42.059 0.168 0.000 1.226 342 L HN 0.660 nan 8.230 nan 0.000 0.433 343 L N 5.451 126.675 121.223 0.002 0.000 2.255 343 L HA 0.455 4.795 4.340 0.000 0.000 0.289 343 L C -0.782 176.089 176.870 0.001 0.000 1.046 343 L CA 0.083 54.915 54.840 -0.012 0.000 0.816 343 L CB 0.929 42.981 42.059 -0.012 0.000 1.197 343 L HN 0.690 nan 8.230 nan 0.000 0.427 344 L N 6.025 127.249 121.223 0.001 0.000 2.265 344 L HA 0.425 4.765 4.340 0.000 0.000 0.288 344 L C -0.658 176.229 176.870 0.029 0.000 1.058 344 L CA -0.143 54.703 54.840 0.009 0.000 0.809 344 L CB 0.125 42.187 42.059 0.006 0.000 1.179 344 L HN 0.601 nan 8.230 nan 0.000 0.429 345 K N 4.381 124.792 120.400 0.020 0.000 2.640 345 K HA 0.185 4.505 4.320 0.000 0.000 0.245 345 K C 0.777 177.379 176.600 0.002 0.000 0.962 345 K CA -0.500 55.799 56.287 0.021 0.000 0.896 345 K CB 1.926 34.435 32.500 0.015 0.000 1.147 345 K HN 0.523 nan 8.250 nan 0.000 0.445 346 V N -0.101 119.811 119.914 -0.003 0.000 2.469 346 V HA -0.298 3.822 4.120 0.000 0.000 0.251 346 V C 1.729 177.795 176.094 -0.047 0.000 1.064 346 V CA 2.028 64.307 62.300 -0.035 0.000 1.066 346 V CB -0.550 31.224 31.823 -0.081 0.000 0.667 346 V HN 0.905 nan 8.190 nan 0.000 0.461 347 N N 0.380 119.054 118.700 -0.042 0.000 2.515 347 N HA -0.155 4.585 4.740 0.000 0.000 0.185 347 N C 1.719 177.210 175.510 -0.032 0.000 1.109 347 N CA 1.426 54.449 53.050 -0.045 0.000 0.903 347 N CB -0.236 38.220 38.487 -0.052 0.000 0.969 347 N HN 0.722 nan 8.380 nan 0.000 0.450 348 Q N -0.669 119.118 119.800 -0.021 0.000 2.269 348 Q HA 0.080 4.420 4.340 0.000 0.000 0.201 348 Q C 1.187 177.179 176.000 -0.012 0.000 0.946 348 Q CA 0.606 56.402 55.803 -0.013 0.000 0.877 348 Q CB 0.230 28.965 28.738 -0.005 0.000 0.963 348 Q HN 0.286 nan 8.270 nan 0.000 0.472 349 I N -1.772 118.787 120.570 -0.019 0.000 3.039 349 I HA 0.171 4.341 4.170 0.000 0.000 0.270 349 I C 1.305 177.406 176.117 -0.026 0.000 1.150 349 I CA 1.580 62.868 61.300 -0.020 0.000 1.448 349 I CB 0.574 38.562 38.000 -0.020 0.000 1.197 349 I HN 0.236 nan 8.210 nan 0.000 0.450 350 G N -0.010 108.768 108.800 -0.036 0.000 2.278 350 G HA2 -0.173 3.787 3.960 0.000 0.000 0.210 350 G HA3 -0.173 3.787 3.960 0.000 0.000 0.210 350 G C 0.531 175.403 174.900 -0.047 0.000 1.000 350 G CA 0.323 45.397 45.100 -0.044 0.000 0.635 350 G HN 0.721 nan 8.290 nan 0.000 0.495 351 T N -1.844 112.687 114.554 -0.038 0.000 2.903 351 T HA 0.658 5.008 4.350 0.000 0.000 0.299 351 T C 0.926 175.607 174.700 -0.032 0.000 1.093 351 T CA 0.059 62.140 62.100 -0.032 0.000 1.002 351 T CB 2.143 71.008 68.868 -0.005 0.000 1.127 351 T HN 0.932 nan 8.240 nan 0.000 0.488 352 L N 1.960 123.163 121.223 -0.032 0.000 2.046 352 L HA 0.066 4.407 4.340 0.000 0.000 0.208 352 L C 2.512 179.392 176.870 0.016 0.000 1.077 352 L CA 1.985 56.819 54.840 -0.010 0.000 0.747 352 L CB -1.346 40.719 42.059 0.010 0.000 0.896 352 L HN 0.853 nan 8.230 nan 0.000 0.432 353 S N -0.211 115.500 115.700 0.017 0.000 2.353 353 S HA -0.232 4.238 4.470 0.000 0.000 0.222 353 S C 1.777 176.381 174.600 0.006 0.000 1.035 353 S CA 1.756 59.967 58.200 0.017 0.000 1.025 353 S CB -0.371 62.843 63.200 0.023 0.000 0.902 353 S HN 0.574 nan 8.310 nan 0.000 0.440 354 E N 1.041 121.240 120.200 -0.001 0.000 2.110 354 E HA -0.097 4.253 4.350 0.000 0.000 0.193 354 E C 2.294 178.885 176.600 -0.014 0.000 0.988 354 E CA 1.394 57.787 56.400 -0.012 0.000 0.804 354 E CB -0.159 29.532 29.700 -0.016 0.000 0.745 354 E HN 0.452 nan 8.360 nan 0.000 0.458 355 S N 0.847 116.542 115.700 -0.008 0.000 2.402 355 S HA -0.110 4.360 4.470 0.000 0.000 0.229 355 S C 2.042 176.643 174.600 0.002 0.000 1.021 355 S CA 0.694 58.891 58.200 -0.005 0.000 0.974 355 S CB -0.165 63.038 63.200 0.005 0.000 0.800 355 S HN 0.177 nan 8.310 nan 0.000 0.484 356 I N 1.380 121.959 120.570 0.015 0.000 2.202 356 I HA -0.155 4.016 4.170 0.000 0.000 0.242 356 I C 2.745 178.866 176.117 0.008 0.000 1.091 356 I CA 1.007 62.322 61.300 0.025 0.000 1.368 356 I CB -0.217 37.803 38.000 0.033 0.000 1.058 356 I HN 0.125 nan 8.210 nan 0.000 0.410 357 K N 1.466 121.863 120.400 -0.006 0.000 2.044 357 K HA -0.221 4.099 4.320 0.000 0.000 0.210 357 K C 2.120 178.692 176.600 -0.048 0.000 1.049 357 K CA 2.075 58.349 56.287 -0.021 0.000 0.927 357 K CB -0.577 31.907 32.500 -0.026 0.000 0.713 357 K HN 0.330 nan 8.250 nan 0.000 0.443 358 A N 0.767 123.552 122.820 -0.058 0.000 1.892 358 A HA -0.183 4.137 4.320 0.000 0.000 0.218 358 A C 2.413 179.917 177.584 -0.132 0.000 1.188 358 A CA 2.769 54.751 52.037 -0.091 0.000 0.631 358 A CB -0.877 18.081 19.000 -0.070 0.000 0.822 358 A HN 0.436 nan 8.150 nan 0.000 0.447 359 A N -0.952 121.797 122.820 -0.118 0.000 1.902 359 A HA -0.212 4.108 4.320 0.000 0.000 0.217 359 A C 2.133 179.600 177.584 -0.194 0.000 1.181 359 A CA 1.727 53.625 52.037 -0.231 0.000 0.623 359 A CB -0.597 18.323 19.000 -0.133 0.000 0.818 359 A HN 0.676 nan 8.150 nan 0.000 0.443 360 Q N -0.351 119.445 119.800 -0.006 0.000 2.050 360 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 360 Q C 1.587 177.593 176.000 0.010 0.000 0.980 360 Q CA 1.546 57.400 55.803 0.085 0.000 0.840 360 Q CB -0.283 28.489 28.738 0.058 0.000 0.898 360 Q HN 0.591 nan 8.270 nan 0.000 0.424 361 D N 0.058 120.411 120.400 -0.080 0.000 2.149 361 D HA -0.109 4.531 4.640 0.000 0.000 0.198 361 D C 2.007 178.176 176.300 -0.219 0.000 0.990 361 D CA 1.163 55.079 54.000 -0.140 0.000 0.839 361 D CB -0.185 40.511 40.800 -0.173 0.000 0.948 361 D HN 0.076 nan 8.370 nan 0.000 0.460 362 S N 0.327 115.867 115.700 -0.267 0.000 2.348 362 S HA -0.119 4.351 4.470 0.000 0.000 0.221 362 S C 1.806 176.349 174.600 -0.095 0.000 1.033 362 S CA 0.607 58.618 58.200 -0.315 0.000 1.010 362 S CB -0.412 62.645 63.200 -0.239 0.000 0.891 362 S HN 0.146 nan 8.310 nan 0.000 0.442 363 F N 2.107 122.055 119.950 -0.003 0.000 2.161 363 F HA -0.068 4.459 4.527 0.000 0.000 0.300 363 F C 2.612 178.421 175.800 0.014 0.000 1.089 363 F CA 0.307 58.323 58.000 0.027 0.000 1.282 363 F CB -1.240 37.768 39.000 0.013 0.000 1.010 363 F HN 0.185 nan 8.300 nan 0.000 0.485 364 A N -0.226 122.688 122.820 0.156 0.000 1.933 364 A HA -0.021 4.299 4.320 0.000 0.000 0.218 364 A C 2.289 179.888 177.584 0.025 0.000 1.175 364 A CA 1.647 53.721 52.037 0.062 0.000 0.628 364 A CB -1.179 17.824 19.000 0.005 0.000 0.814 364 A HN 0.264 nan 8.150 nan 0.000 0.444 365 A N -1.924 120.870 122.820 -0.043 0.000 2.238 365 A HA 0.412 4.732 4.320 0.000 0.000 0.208 365 A C 1.731 179.385 177.584 0.117 0.000 1.177 365 A CA 1.182 53.179 52.037 -0.066 0.000 0.804 365 A CB -0.944 17.843 19.000 -0.356 0.000 0.823 365 A HN 1.906 nan 8.150 nan 0.000 0.482 366 G N -2.905 106.017 108.800 0.203 0.000 2.141 366 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 366 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 366 G C -0.144 175.052 174.900 0.493 0.000 0.982 366 G CA 0.144 45.446 45.100 0.336 0.000 0.662 366 G HN 0.336 nan 8.290 nan 0.000 0.527 367 W N 0.316 121.680 121.300 0.107 0.000 2.213 367 W HA 0.698 5.358 4.660 0.000 0.000 0.356 367 W C 0.956 177.387 176.519 -0.147 0.000 1.273 367 W CA -0.162 57.183 57.345 -0.001 0.000 1.391 367 W CB 0.591 30.016 29.460 -0.057 0.000 1.187 367 W HN 0.433 nan 8.180 nan 0.000 0.649 368 G N -0.198 108.527 108.800 -0.125 0.000 2.521 368 G HA2 0.604 4.564 3.960 0.000 0.000 0.323 368 G HA3 0.604 4.564 3.960 0.000 0.000 0.323 368 G C -1.815 173.008 174.900 -0.128 0.000 1.211 368 G CA -0.680 44.266 45.100 -0.256 0.000 0.979 368 G HN 0.228 nan 8.290 nan 0.000 0.490 369 V N 1.025 120.877 119.914 -0.103 0.000 2.524 369 V HA 0.405 4.525 4.120 0.000 0.000 0.297 369 V C -0.253 175.829 176.094 -0.020 0.000 1.035 369 V CA -0.497 61.717 62.300 -0.143 0.000 0.867 369 V CB 1.594 33.184 31.823 -0.389 0.000 1.004 369 V HN 0.811 nan 8.190 nan 0.000 0.426 370 M N 5.605 125.182 119.600 -0.039 0.000 2.088 370 M HA 0.556 5.036 4.480 0.000 0.000 0.346 370 M C -1.024 175.266 176.300 -0.016 0.000 1.111 370 M CA -0.422 54.852 55.300 -0.044 0.000 1.017 370 M CB 1.339 33.848 32.600 -0.152 0.000 1.568 370 M HN 0.472 nan 8.290 nan 0.000 0.445 371 V N 4.108 124.036 119.914 0.023 0.000 2.614 371 V HA 0.313 4.433 4.120 0.000 0.000 0.291 371 V C 0.142 176.264 176.094 0.046 0.000 1.049 371 V CA 0.097 62.424 62.300 0.046 0.000 1.038 371 V CB 1.346 33.212 31.823 0.072 0.000 0.980 371 V HN 0.924 nan 8.190 nan 0.000 0.481 372 S N 2.828 118.572 115.700 0.074 0.000 2.595 372 S HA 0.595 5.065 4.470 0.000 0.000 0.281 372 S C -0.496 174.226 174.600 0.204 0.000 1.117 372 S CA -0.793 57.483 58.200 0.127 0.000 0.873 372 S CB 1.243 64.525 63.200 0.135 0.000 1.108 372 S HN 0.965 nan 8.310 nan 0.000 0.477 373 H N 1.269 120.360 119.070 0.035 0.000 2.523 373 H HA 0.765 5.321 4.556 0.000 0.000 0.317 373 H C -0.258 175.080 175.328 0.016 0.000 1.511 373 H CA -1.197 54.869 56.048 0.029 0.000 1.499 373 H CB 0.455 30.231 29.762 0.024 0.000 1.742 373 H HN 0.271 nan 8.280 nan 0.000 0.750 374 R N -0.284 120.120 120.500 -0.161 0.000 2.854 374 R HA 0.134 4.474 4.340 0.000 0.000 0.271 374 R C 0.998 177.005 176.300 -0.488 0.000 0.996 374 R CA -0.367 55.568 56.100 -0.275 0.000 0.961 374 R CB 1.500 31.727 30.300 -0.121 0.000 1.182 374 R HN 0.918 nan 8.270 nan 0.000 0.479 375 S N -0.749 114.708 115.700 -0.404 0.000 2.442 375 S HA -0.033 4.437 4.470 0.000 0.000 0.236 375 S C 1.003 175.436 174.600 -0.277 0.000 1.007 375 S CA 0.739 58.655 58.200 -0.474 0.000 0.965 375 S CB -0.014 62.708 63.200 -0.796 0.000 0.773 375 S HN 0.658 nan 8.310 nan 0.000 0.504 376 G N 1.554 110.250 108.800 -0.174 0.000 2.655 376 G HA2 0.531 4.492 3.960 0.000 0.000 0.334 376 G HA3 0.531 4.492 3.960 0.000 0.000 0.334 376 G C -0.404 174.454 174.900 -0.070 0.000 1.099 376 G CA -0.426 44.617 45.100 -0.096 0.000 1.075 376 G HN 0.108 nan 8.290 nan 0.000 0.463 377 E N 0.414 120.589 120.200 -0.043 0.000 2.405 377 E HA 0.725 5.075 4.350 0.000 0.000 0.249 377 E C 0.540 177.149 176.600 0.015 0.000 1.028 377 E CA -0.333 56.068 56.400 0.001 0.000 0.897 377 E CB 2.004 31.731 29.700 0.046 0.000 1.262 377 E HN 0.555 nan 8.360 nan 0.000 0.442 378 T N -2.979 111.594 114.554 0.032 0.000 2.696 378 T HA 0.214 4.564 4.350 0.000 0.000 0.291 378 T C 0.634 175.362 174.700 0.047 0.000 1.095 378 T CA -0.658 61.464 62.100 0.035 0.000 1.026 378 T CB 0.865 69.748 68.868 0.026 0.000 1.390 378 T HN 0.384 nan 8.240 nan 0.000 0.513 379 E N 0.314 120.541 120.200 0.046 0.000 2.516 379 E HA -0.063 4.287 4.350 0.000 0.000 0.199 379 E C 0.118 176.752 176.600 0.058 0.000 1.069 379 E CA 0.133 56.562 56.400 0.048 0.000 0.876 379 E CB -0.305 29.421 29.700 0.043 0.000 0.843 379 E HN 0.683 nan 8.360 nan 0.000 0.530 380 D N 2.126 122.566 120.400 0.066 0.000 2.424 380 D HA -0.019 4.621 4.640 0.000 0.000 0.244 380 D C 0.395 176.759 176.300 0.107 0.000 1.134 380 D CA 0.586 54.642 54.000 0.092 0.000 0.881 380 D CB 1.204 42.059 40.800 0.093 0.000 1.191 380 D HN 0.103 nan 8.370 nan 0.000 0.445 381 T N 1.100 115.724 114.554 0.117 0.000 3.132 381 T HA 0.026 4.376 4.350 0.000 0.000 0.274 381 T C 1.670 176.437 174.700 0.112 0.000 1.011 381 T CA -0.560 61.598 62.100 0.096 0.000 0.899 381 T CB -0.458 68.440 68.868 0.051 0.000 1.089 381 T HN 0.345 nan 8.240 nan 0.000 0.543 382 F N 3.522 123.499 119.950 0.045 0.000 2.106 382 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 382 F C 1.787 177.616 175.800 0.049 0.000 1.082 382 F CA 2.091 60.122 58.000 0.052 0.000 1.244 382 F CB -0.354 38.675 39.000 0.047 0.000 0.997 382 F HN 0.402 nan 8.300 nan 0.000 0.486 383 I N -1.534 119.201 120.570 0.276 0.000 2.756 383 I HA -0.044 4.126 4.170 0.000 0.000 0.262 383 I C 2.178 178.321 176.117 0.044 0.000 1.225 383 I CA 1.247 62.660 61.300 0.188 0.000 1.472 383 I CB -1.056 37.058 38.000 0.190 0.000 1.094 383 I HN 0.116 nan 8.210 nan 0.000 0.454 384 A N 1.748 124.564 122.820 -0.007 0.000 1.873 384 A HA -0.188 4.132 4.320 0.000 0.000 0.215 384 A C 1.798 179.316 177.584 -0.110 0.000 1.186 384 A CA 2.109 54.108 52.037 -0.063 0.000 0.616 384 A CB -0.869 18.090 19.000 -0.068 0.000 0.823 384 A HN 0.493 nan 8.150 nan 0.000 0.442 385 D N -0.890 119.428 120.400 -0.136 0.000 2.269 385 D HA -0.043 4.597 4.640 0.000 0.000 0.208 385 D C 1.705 177.940 176.300 -0.108 0.000 0.963 385 D CA 0.668 54.600 54.000 -0.114 0.000 0.864 385 D CB -0.005 40.682 40.800 -0.188 0.000 0.936 385 D HN 0.359 nan 8.370 nan 0.000 0.505 386 L N -0.036 121.102 121.223 -0.143 0.000 2.095 386 L HA -0.013 4.327 4.340 0.000 0.000 0.204 386 L C 2.026 178.926 176.870 0.051 0.000 1.080 386 L CA 1.050 55.876 54.840 -0.024 0.000 0.759 386 L CB -0.364 41.773 42.059 0.131 0.000 0.914 386 L HN -0.022 nan 8.230 nan 0.000 0.439 387 V N -1.315 118.622 119.914 0.039 0.000 2.427 387 V HA -0.198 3.922 4.120 0.000 0.000 0.248 387 V C 2.339 178.471 176.094 0.063 0.000 1.051 387 V CA 1.818 64.155 62.300 0.062 0.000 1.048 387 V CB 0.125 31.979 31.823 0.052 0.000 0.666 387 V HN 0.322 nan 8.190 nan 0.000 0.456 388 V N 0.647 120.570 119.914 0.016 0.000 2.323 388 V HA -0.077 4.043 4.120 0.000 0.000 0.244 388 V C 2.709 178.896 176.094 0.155 0.000 1.041 388 V CA 2.052 64.368 62.300 0.026 0.000 1.025 388 V CB -1.242 30.486 31.823 -0.159 0.000 0.656 388 V HN 0.622 nan 8.190 nan 0.000 0.451 389 G N -0.476 108.420 108.800 0.161 0.000 2.450 389 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 389 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 389 G C 1.487 176.473 174.900 0.143 0.000 1.130 389 G CA 0.773 45.989 45.100 0.193 0.000 0.760 389 G HN 0.492 nan 8.290 nan 0.000 0.557 390 L N -1.212 120.093 121.223 0.136 0.000 2.509 390 L HA 0.263 4.603 4.340 0.000 0.000 0.222 390 L C 1.668 178.625 176.870 0.146 0.000 1.123 390 L CA -0.060 54.878 54.840 0.164 0.000 0.856 390 L CB 0.101 42.292 42.059 0.221 0.000 0.985 390 L HN 0.192 nan 8.230 nan 0.000 0.456 391 R N 0.487 121.057 120.500 0.117 0.000 3.525 391 R HA -0.231 4.109 4.340 0.000 0.000 0.276 391 R C 1.525 177.876 176.300 0.084 0.000 1.116 391 R CA 0.672 56.814 56.100 0.070 0.000 0.745 391 R CB -1.477 28.810 30.300 -0.023 0.000 1.185 391 R HN 0.529 nan 8.270 nan 0.000 0.454 392 T N -4.050 110.621 114.554 0.196 0.000 2.821 392 T HA 0.025 4.375 4.350 0.000 0.000 0.267 392 T C 1.531 176.342 174.700 0.185 0.000 1.046 392 T CA 1.769 64.042 62.100 0.288 0.000 1.139 392 T CB 0.126 69.168 68.868 0.290 0.000 0.871 392 T HN 0.914 nan 8.240 nan 0.000 0.454 393 G N 1.187 110.073 108.800 0.143 0.000 2.175 393 G HA2 -0.183 3.778 3.960 0.000 0.000 0.244 393 G HA3 -0.183 3.778 3.960 0.000 0.000 0.244 393 G C -0.126 174.889 174.900 0.192 0.000 0.982 393 G CA 0.275 45.455 45.100 0.135 0.000 0.641 393 G HN 1.135 nan 8.290 nan 0.000 0.527 394 Q N -1.077 118.837 119.800 0.190 0.000 2.403 394 Q HA 0.790 5.130 4.340 0.000 0.000 0.267 394 Q C -1.252 174.831 176.000 0.139 0.000 0.991 394 Q CA -1.105 54.825 55.803 0.213 0.000 0.906 394 Q CB 2.206 31.087 28.738 0.239 0.000 1.422 394 Q HN 0.753 nan 8.270 nan 0.000 0.400 395 I N 1.057 121.730 120.570 0.173 0.000 2.913 395 I HA 0.570 4.740 4.170 0.000 0.000 0.302 395 I C -2.053 174.126 176.117 0.104 0.000 1.246 395 I CA -0.782 60.579 61.300 0.101 0.000 1.010 395 I CB 2.579 40.638 38.000 0.098 0.000 1.259 395 I HN 0.818 nan 8.210 nan 0.000 0.434 396 K N 3.971 124.372 120.400 0.001 0.000 2.502 396 K HA 0.434 4.754 4.320 0.000 0.000 0.254 396 K C -1.151 175.235 176.600 -0.356 0.000 0.947 396 K CA -0.349 55.898 56.287 -0.067 0.000 0.834 396 K CB 1.873 34.357 32.500 -0.026 0.000 1.112 396 K HN 0.629 nan 8.250 nan 0.000 0.427 397 T N 2.270 116.540 114.554 -0.475 0.000 3.475 397 T HA 0.355 4.706 4.350 0.000 0.000 0.310 397 T C 0.014 174.377 174.700 -0.562 0.000 0.963 397 T CA 0.480 62.127 62.100 -0.754 0.000 0.985 397 T CB -0.154 68.570 68.868 -0.241 0.000 1.198 397 T HN 1.099 nan 8.240 nan 0.000 0.508 398 G N 1.146 109.710 108.800 -0.393 0.000 2.566 398 G HA2 0.342 4.302 3.960 0.000 0.000 0.599 398 G HA3 0.342 4.302 3.960 0.000 0.000 0.599 398 G C -0.090 174.771 174.900 -0.066 0.000 1.292 398 G CA -0.406 44.669 45.100 -0.040 0.000 0.922 398 G HN 0.825 nan 8.290 nan 0.000 0.514 399 A N 0.102 122.879 122.820 -0.072 0.000 2.296 399 A HA 0.795 5.115 4.320 0.000 0.000 0.264 399 A C -1.556 175.859 177.584 -0.281 0.000 1.097 399 A CA -0.400 51.511 52.037 -0.209 0.000 0.811 399 A CB 0.431 19.270 19.000 -0.268 0.000 1.072 399 A HN 0.771 nan 8.150 nan 0.000 0.495 400 P HA 0.439 nan 4.420 nan 0.000 0.212 400 P C -0.894 176.176 177.300 -0.384 0.000 1.816 400 P CA 0.436 63.330 63.100 -0.343 0.000 0.944 400 P CB -0.023 31.494 31.700 -0.304 0.000 1.896 401 A N 1.202 123.842 122.820 -0.301 0.000 2.513 401 A HA 0.731 5.051 4.320 0.000 0.000 0.296 401 A C -0.751 176.790 177.584 -0.073 0.000 1.052 401 A CA -0.678 51.259 52.037 -0.167 0.000 0.714 401 A CB 1.206 20.104 19.000 -0.170 0.000 1.279 401 A HN 0.185 nan 8.150 nan 0.000 0.397 402 R N 1.554 122.043 120.500 -0.018 0.000 1.245 402 R HA -0.101 4.239 4.340 0.000 0.000 0.421 402 R C 0.589 176.892 176.300 0.004 0.000 1.297 402 R CA 0.479 56.580 56.100 0.003 0.000 0.855 402 R CB -1.627 28.678 30.300 0.008 0.000 2.846 402 R HN 0.872 nan 8.270 nan 0.000 0.507 403 S N 1.643 117.352 115.700 0.015 0.000 2.462 403 S HA -0.212 4.258 4.470 0.000 0.000 0.243 403 S C 1.737 176.353 174.600 0.026 0.000 1.003 403 S CA 1.594 59.805 58.200 0.019 0.000 0.970 403 S CB -0.105 63.109 63.200 0.022 0.000 0.762 403 S HN 0.743 nan 8.310 nan 0.000 0.510 404 E N 1.391 121.609 120.200 0.031 0.000 2.347 404 E HA -0.129 4.222 4.350 0.000 0.000 0.196 404 E C 1.511 178.144 176.600 0.056 0.000 1.008 404 E CA 0.624 57.051 56.400 0.045 0.000 0.852 404 E CB -0.066 29.661 29.700 0.044 0.000 0.783 404 E HN 0.382 nan 8.360 nan 0.000 0.505 405 R N 0.316 120.839 120.500 0.039 0.000 2.062 405 R HA 0.172 4.512 4.340 0.000 0.000 0.218 405 R C 2.514 178.818 176.300 0.008 0.000 1.161 405 R CA 0.166 56.280 56.100 0.024 0.000 0.994 405 R CB -0.898 29.401 30.300 -0.003 0.000 0.888 405 R HN 0.161 nan 8.270 nan 0.000 0.442 406 L N 1.562 122.785 121.223 0.000 0.000 2.079 406 L HA -0.056 4.284 4.340 0.000 0.000 0.210 406 L C 2.467 179.351 176.870 0.024 0.000 1.081 406 L CA 1.886 56.729 54.840 0.006 0.000 0.752 406 L CB -1.677 40.384 42.059 0.003 0.000 0.896 406 L HN 0.159 nan 8.230 nan 0.000 0.433 407 A N -0.150 122.686 122.820 0.027 0.000 1.948 407 A HA -0.252 4.068 4.320 0.000 0.000 0.220 407 A C 2.371 179.974 177.584 0.031 0.000 1.177 407 A CA 1.909 53.965 52.037 0.031 0.000 0.636 407 A CB -0.328 18.694 19.000 0.037 0.000 0.815 407 A HN 0.291 nan 8.150 nan 0.000 0.449 408 K N -0.237 120.183 120.400 0.034 0.000 2.076 408 K HA 0.140 4.460 4.320 0.000 0.000 0.204 408 K C 1.735 178.355 176.600 0.033 0.000 1.051 408 K CA 0.986 57.291 56.287 0.029 0.000 0.949 408 K CB -0.431 32.087 32.500 0.031 0.000 0.726 408 K HN 0.493 nan 8.250 nan 0.000 0.443 409 L N 0.883 122.145 121.223 0.065 0.000 2.056 409 L HA -0.174 4.166 4.340 0.000 0.000 0.207 409 L C 1.773 178.722 176.870 0.132 0.000 1.078 409 L CA 0.996 55.924 54.840 0.146 0.000 0.749 409 L CB -0.562 41.577 42.059 0.134 0.000 0.901 409 L HN 0.180 nan 8.230 nan 0.000 0.433 410 N N 0.015 118.757 118.700 0.069 0.000 2.120 410 N HA -0.235 4.505 4.740 0.000 0.000 0.188 410 N C 1.908 177.428 175.510 0.017 0.000 1.024 410 N CA 1.213 54.292 53.050 0.049 0.000 0.852 410 N CB -0.285 38.221 38.487 0.031 0.000 1.003 410 N HN 0.307 nan 8.380 nan 0.000 0.424 411 Q N 0.742 120.540 119.800 -0.003 0.000 2.170 411 Q HA 0.025 4.365 4.340 0.000 0.000 0.203 411 Q C 1.834 177.765 176.000 -0.115 0.000 0.976 411 Q CA 1.161 56.940 55.803 -0.040 0.000 0.858 411 Q CB -0.268 28.453 28.738 -0.029 0.000 0.907 411 Q HN 0.396 nan 8.270 nan 0.000 0.433 412 L N -0.627 120.496 121.223 -0.166 0.000 2.156 412 L HA -0.078 4.262 4.340 0.000 0.000 0.208 412 L C 2.187 178.838 176.870 -0.365 0.000 1.095 412 L CA 0.538 55.128 54.840 -0.416 0.000 0.770 412 L CB -0.307 41.256 42.059 -0.827 0.000 0.914 412 L HN 0.251 nan 8.230 nan 0.000 0.439 413 L N -0.658 120.514 121.223 -0.085 0.000 2.017 413 L HA -0.203 4.137 4.340 0.000 0.000 0.208 413 L C 2.847 179.688 176.870 -0.049 0.000 1.073 413 L CA 1.294 56.154 54.840 0.033 0.000 0.745 413 L CB -0.384 41.734 42.059 0.100 0.000 0.894 413 L HN 0.180 nan 8.230 nan 0.000 0.432 414 R N -0.065 120.399 120.500 -0.060 0.000 2.083 414 R HA -0.183 4.157 4.340 0.000 0.000 0.237 414 R C 2.257 178.496 176.300 -0.102 0.000 1.137 414 R CA 1.592 57.657 56.100 -0.058 0.000 0.951 414 R CB -0.416 29.862 30.300 -0.037 0.000 0.851 414 R HN 0.287 nan 8.270 nan 0.000 0.434 415 I N 0.461 120.916 120.570 -0.191 0.000 2.252 415 I HA -0.260 3.910 4.170 0.000 0.000 0.245 415 I C 2.564 178.509 176.117 -0.287 0.000 1.102 415 I CA 1.220 62.328 61.300 -0.319 0.000 1.385 415 I CB -0.212 37.448 38.000 -0.567 0.000 1.064 415 I HN 0.275 nan 8.210 nan 0.000 0.414 416 E N 0.932 120.991 120.200 -0.236 0.000 2.038 416 E HA -0.304 4.046 4.350 0.000 0.000 0.195 416 E C 2.095 178.644 176.600 -0.085 0.000 1.000 416 E CA 1.623 57.933 56.400 -0.150 0.000 0.803 416 E CB -0.043 29.609 29.700 -0.079 0.000 0.750 416 E HN 0.439 nan 8.360 nan 0.000 0.448 417 E N 0.145 120.308 120.200 -0.062 0.000 2.070 417 E HA -0.280 4.070 4.350 0.000 0.000 0.197 417 E C 2.139 178.721 176.600 -0.030 0.000 1.004 417 E CA 1.671 58.053 56.400 -0.031 0.000 0.805 417 E CB -0.114 29.573 29.700 -0.022 0.000 0.744 417 E HN 0.399 nan 8.360 nan 0.000 0.451 418 E N 0.641 120.815 120.200 -0.044 0.000 2.051 418 E HA -0.216 4.134 4.350 0.000 0.000 0.192 418 E C 2.240 178.829 176.600 -0.018 0.000 0.991 418 E CA 0.996 57.386 56.400 -0.018 0.000 0.799 418 E CB -0.241 29.466 29.700 0.012 0.000 0.748 418 E HN 0.254 nan 8.360 nan 0.000 0.449 419 L N 0.393 121.573 121.223 -0.071 0.000 2.046 419 L HA -0.076 4.264 4.340 0.000 0.000 0.208 419 L C 1.997 178.871 176.870 0.008 0.000 1.077 419 L CA 1.083 55.890 54.840 -0.055 0.000 0.747 419 L CB -1.090 40.881 42.059 -0.147 0.000 0.896 419 L HN 0.614 nan 8.230 nan 0.000 0.432 420 G N 1.325 110.124 108.800 -0.000 0.000 2.574 420 G HA2 -0.477 3.483 3.960 0.000 0.000 0.301 420 G HA3 -0.477 3.483 3.960 0.000 0.000 0.301 420 G C 0.424 175.346 174.900 0.038 0.000 1.166 420 G CA 0.638 45.749 45.100 0.019 0.000 0.971 420 G HN 0.543 nan 8.290 nan 0.000 0.542 421 D N 0.789 121.216 120.400 0.046 0.000 2.349 421 D HA 0.028 4.668 4.640 0.000 0.000 0.224 421 D C 1.237 177.580 176.300 0.071 0.000 1.029 421 D CA 1.141 55.173 54.000 0.053 0.000 0.879 421 D CB -0.350 40.475 40.800 0.043 0.000 0.906 421 D HN 0.535 nan 8.370 nan 0.000 0.528 422 N N 0.061 118.817 118.700 0.093 0.000 2.455 422 N HA 0.344 5.085 4.740 0.000 0.000 0.258 422 N C -0.997 174.631 175.510 0.196 0.000 1.158 422 N CA -0.217 52.917 53.050 0.139 0.000 0.893 422 N CB 0.118 38.710 38.487 0.175 0.000 1.173 422 N HN 0.240 nan 8.380 nan 0.000 0.503 423 A N 0.019 122.923 122.820 0.141 0.000 2.582 423 A HA 0.464 4.784 4.320 0.000 0.000 0.297 423 A C -1.230 176.430 177.584 0.126 0.000 1.059 423 A CA -0.542 51.588 52.037 0.155 0.000 0.705 423 A CB 1.152 20.234 19.000 0.138 0.000 1.279 423 A HN -0.002 nan 8.150 nan 0.000 0.404 424 V N 0.405 120.400 119.914 0.135 0.000 2.815 424 V HA 0.712 4.832 4.120 0.000 0.000 0.314 424 V C -0.351 175.871 176.094 0.213 0.000 1.064 424 V CA -0.773 61.618 62.300 0.151 0.000 0.952 424 V CB 1.674 33.563 31.823 0.110 0.000 1.020 424 V HN 0.969 nan 8.190 nan 0.000 0.439 425 F N 2.422 122.423 119.950 0.085 0.000 2.410 425 F HA 0.635 5.162 4.527 0.000 0.000 0.348 425 F C 1.239 177.108 175.800 0.115 0.000 1.106 425 F CA -0.327 57.740 58.000 0.111 0.000 1.163 425 F CB 1.425 40.492 39.000 0.112 0.000 1.129 425 F HN 0.674 nan 8.300 nan 0.000 0.516 426 A N 5.071 127.628 122.820 -0.438 0.000 1.972 426 A HA 0.203 4.523 4.320 0.000 0.000 0.219 426 A C 1.907 179.294 177.584 -0.328 0.000 1.169 426 A CA 1.361 53.215 52.037 -0.304 0.000 0.635 426 A CB -1.590 17.326 19.000 -0.140 0.000 0.810 426 A HN 1.636 nan 8.150 nan 0.000 0.446 427 G N -0.668 107.674 108.800 -0.764 0.000 2.614 427 G HA2 -0.408 3.552 3.960 0.000 0.000 0.303 427 G HA3 -0.408 3.552 3.960 0.000 0.000 0.303 427 G C 0.585 175.507 174.900 0.037 0.000 1.270 427 G CA 0.728 45.668 45.100 -0.266 0.000 0.988 427 G HN 0.500 nan 8.290 nan 0.000 0.551 428 E N 1.364 121.629 120.200 0.107 0.000 2.396 428 E HA -0.073 4.277 4.350 0.000 0.000 0.200 428 E C 1.346 178.010 176.600 0.107 0.000 1.023 428 E CA 0.882 57.385 56.400 0.171 0.000 0.857 428 E CB -0.129 29.641 29.700 0.117 0.000 0.775 428 E HN 0.427 nan 8.360 nan 0.000 0.525 429 N N 0.642 119.371 118.700 0.048 0.000 2.376 429 N HA 0.013 4.753 4.740 0.000 0.000 0.249 429 N C 0.700 176.166 175.510 -0.073 0.000 1.140 429 N CA -0.032 52.992 53.050 -0.043 0.000 0.870 429 N CB 0.168 38.652 38.487 -0.004 0.000 1.124 429 N HN 0.237 nan 8.380 nan 0.000 0.505 430 F N 0.667 120.642 119.950 0.043 0.000 2.161 430 F HA -0.163 4.364 4.527 0.000 0.000 0.300 430 F C 2.321 178.174 175.800 0.087 0.000 1.089 430 F CA 1.027 59.065 58.000 0.062 0.000 1.282 430 F CB -0.841 38.234 39.000 0.126 0.000 1.010 430 F HN 0.097 nan 8.300 nan 0.000 0.485 431 H N -0.109 118.454 119.070 -0.845 0.000 2.319 431 H HA -0.163 4.393 4.556 0.000 0.000 0.297 431 H C 1.137 176.210 175.328 -0.425 0.000 1.097 431 H CA 2.454 58.177 56.048 -0.542 0.000 1.285 431 H CB -0.440 28.951 29.762 -0.618 0.000 1.368 431 H HN 0.416 nan 8.280 nan 0.000 0.495 432 H N -1.137 117.844 119.070 -0.149 0.000 2.475 432 H HA 0.214 4.770 4.556 0.000 0.000 0.276 432 H C 1.857 177.142 175.328 -0.072 0.000 1.126 432 H CA 0.453 56.434 56.048 -0.111 0.000 1.023 432 H CB 0.229 29.949 29.762 -0.069 0.000 1.669 432 H HN 0.543 nan 8.280 nan 0.000 0.573 433 G N 1.629 110.445 108.800 0.027 0.000 2.550 433 G HA2 -0.344 3.616 3.960 0.000 0.000 0.222 433 G HA3 -0.344 3.616 3.960 0.000 0.000 0.222 433 G C 1.528 176.404 174.900 -0.040 0.000 1.113 433 G CA 1.280 46.392 45.100 0.021 0.000 0.748 433 G HN 0.523 nan 8.290 nan 0.000 0.585 434 D N 0.304 120.630 120.400 -0.123 0.000 2.310 434 D HA -0.043 4.597 4.640 0.000 0.000 0.212 434 D C 1.738 177.896 176.300 -0.236 0.000 0.965 434 D CA 0.808 54.605 54.000 -0.338 0.000 0.879 434 D CB -0.189 39.986 40.800 -1.041 0.000 0.921 434 D HN 0.256 nan 8.370 nan 0.000 0.510 435 K N -0.533 119.802 120.400 -0.109 0.000 2.372 435 K HA 0.225 4.545 4.320 0.000 0.000 0.200 435 K C 0.283 176.851 176.600 -0.053 0.000 1.022 435 K CA -0.514 55.726 56.287 -0.077 0.000 1.125 435 K CB 0.394 32.865 32.500 -0.049 0.000 0.855 435 K HN -0.005 nan 8.250 nan 0.000 0.524 436 L N 0.000 121.197 121.223 -0.044 0.000 2.949 436 L HA 0.000 4.340 4.340 0.000 0.000 0.249 436 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 436 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502