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 2wfk_1_A DATA FIRST_RESID -5 DATA SEQUENCE DRWIRPRGAF GGLPSLKSSF VLSESTVPGT NETVKTFLPY GSVINYYGYV DATA SEQUENCE KPGQAPDGLV DGNKKAYYLY VWIPAVIAEX GVRXISPTGE IGEPGDGDLV DATA SEQUENCE SDAFKAATPE EKSXPHWFDT WIRVERXSAI XPDQIAKAAK AKPVQKLDDD DATA SEQUENCE DDGDDTYKEE RHNKYNSLTR IKIPNPPKSF DDLKNIDTKK LLVRGLYRIS DATA SEQUENCE FTTYKPGEVK GSFVASVGLL FPPGIPGVSP LIHSNPEELQ KQAIAAEESL DATA SEQUENCE KKAASD 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.183 176.300 -0.195 0.000 2.045 -5 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 -5 D CB 0.000 40.730 40.800 -0.116 0.000 0.688 -4 R N 1.299 121.796 120.500 -0.005 0.000 2.237 -4 R HA -0.070 4.274 4.340 0.008 0.000 0.219 -4 R C 1.829 178.141 176.300 0.021 0.000 1.080 -4 R CA 1.023 57.124 56.100 0.001 0.000 0.995 -4 R CB -0.323 30.019 30.300 0.070 0.000 0.875 -4 R HN 0.315 nan 8.270 nan 0.000 0.462 -3 W N 0.178 121.503 121.300 0.042 0.000 2.467 -3 W HA -0.016 4.649 4.660 0.008 0.000 0.275 -3 W C 1.083 177.634 176.519 0.052 0.000 1.239 -3 W CA 0.163 57.541 57.345 0.054 0.000 1.266 -3 W CB -0.513 28.985 29.460 0.063 0.000 1.112 -3 W HN 0.040 nan 8.180 nan 0.000 0.576 -2 I N 1.012 121.124 120.570 -0.764 0.000 2.546 -2 I HA -0.074 4.101 4.170 0.008 0.000 0.255 -2 I C 1.639 177.606 176.117 -0.249 0.000 1.163 -2 I CA 0.703 61.597 61.300 -0.677 0.000 1.457 -2 I CB -0.524 36.947 38.000 -0.881 0.000 1.092 -2 I HN -0.245 nan 8.210 nan 0.000 0.434 -1 R N 1.902 122.294 120.500 -0.180 0.000 2.543 -1 R HA 0.161 4.505 4.340 0.008 0.000 0.277 -1 R C -2.258 174.033 176.300 -0.015 0.000 1.074 -1 R CA -1.391 54.658 56.100 -0.085 0.000 1.076 -1 R CB 0.371 30.633 30.300 -0.063 0.000 0.993 -1 R HN -0.088 nan 8.270 nan 0.000 0.459 0 P HA 0.392 nan 4.420 nan 0.000 0.278 0 P C -1.341 175.985 177.300 0.044 0.000 1.238 0 P CA -0.468 62.650 63.100 0.030 0.000 0.794 0 P CB 1.113 32.823 31.700 0.017 0.000 0.955 1 R N 0.116 120.659 120.500 0.071 0.000 5.680 1 R HA 0.407 4.752 4.340 0.008 0.000 0.244 1 R C 0.074 176.441 176.300 0.112 0.000 0.922 1 R CA 0.230 56.379 56.100 0.083 0.000 1.444 1 R CB -0.680 29.659 30.300 0.064 0.000 1.198 1 R HN 0.636 nan 8.270 nan 0.000 0.733 2 G N 1.173 110.061 108.800 0.148 0.000 3.441 2 G HA2 0.445 4.410 3.960 0.008 0.000 0.263 2 G HA3 0.445 4.410 3.960 0.008 0.000 0.263 2 G C 0.199 175.186 174.900 0.145 0.000 1.014 2 G CA 0.393 45.591 45.100 0.163 0.000 0.833 2 G HN 1.314 nan 8.290 nan 0.000 0.514 3 A N -0.112 122.788 122.820 0.134 0.000 2.364 3 A HA -0.231 4.093 4.320 0.008 0.000 0.288 3 A C 0.484 178.156 177.584 0.145 0.000 1.433 3 A CA 0.294 52.399 52.037 0.114 0.000 0.757 3 A CB -2.286 16.756 19.000 0.068 0.000 1.098 3 A HN 1.017 nan 8.150 nan 0.000 0.380 4 F N -0.704 119.264 119.950 0.030 0.000 2.569 4 F HA 0.198 4.730 4.527 0.008 0.000 0.372 4 F C 1.332 177.150 175.800 0.030 0.000 1.053 4 F CA 1.995 60.015 58.000 0.033 0.000 1.282 4 F CB 0.417 39.437 39.000 0.033 0.000 0.956 4 F HN 0.757 nan 8.300 nan 0.000 0.591 5 G N 1.848 110.206 108.800 -0.737 0.000 5.129 5 G HA2 0.467 4.432 3.960 0.008 0.000 0.253 5 G HA3 0.467 4.432 3.960 0.008 0.000 0.253 5 G C 0.477 174.997 174.900 -0.634 0.000 0.912 5 G CA 0.163 44.972 45.100 -0.486 0.000 0.729 5 G HN 1.600 nan 8.290 nan 0.000 0.373 6 G N 0.104 108.124 108.800 -1.299 0.000 2.953 6 G HA2 -0.132 3.833 3.960 0.008 0.000 0.201 6 G HA3 -0.132 3.833 3.960 0.008 0.000 0.201 6 G C 0.175 174.814 174.900 -0.434 0.000 1.501 6 G CA -0.021 44.704 45.100 -0.625 0.000 1.094 6 G HN 1.022 nan 8.290 nan 0.000 0.555 7 L N 4.826 125.835 121.223 -0.358 0.000 2.456 7 L HA 0.587 4.932 4.340 0.008 0.000 0.277 7 L C -1.803 175.148 176.870 0.134 0.000 1.124 7 L CA -1.729 53.061 54.840 -0.084 0.000 0.880 7 L CB 0.143 42.159 42.059 -0.071 0.000 1.192 7 L HN 0.162 nan 8.230 nan 0.000 0.463 8 P HA 0.105 nan 4.420 nan 0.000 0.266 8 P C -0.525 176.908 177.300 0.222 0.000 1.195 8 P CA -0.031 63.287 63.100 0.363 0.000 0.768 8 P CB 0.474 32.345 31.700 0.284 0.000 0.838 9 S N 1.776 117.605 115.700 0.215 0.000 2.563 9 S HA 0.055 4.530 4.470 0.008 0.000 0.284 9 S C 0.158 174.840 174.600 0.136 0.000 1.331 9 S CA -0.147 58.152 58.200 0.164 0.000 1.047 9 S CB -0.071 63.221 63.200 0.153 0.000 0.859 9 S HN 0.354 nan 8.310 nan 0.000 0.514 10 L N 4.104 125.419 121.223 0.154 0.000 2.255 10 L HA 0.445 4.789 4.340 0.008 0.000 0.289 10 L C -0.381 176.642 176.870 0.255 0.000 1.046 10 L CA 0.235 55.184 54.840 0.181 0.000 0.816 10 L CB 0.108 42.275 42.059 0.181 0.000 1.197 10 L HN 0.520 nan 8.230 nan 0.000 0.427 11 K N 2.353 122.819 120.400 0.110 0.000 2.238 11 K HA 0.638 4.963 4.320 0.008 0.000 0.239 11 K C 0.007 176.408 176.600 -0.331 0.000 0.987 11 K CA -0.701 55.541 56.287 -0.075 0.000 0.857 11 K CB 1.541 33.998 32.500 -0.072 0.000 1.154 11 K HN 0.687 nan 8.250 nan 0.000 0.439 12 S N -0.504 114.753 115.700 -0.737 0.000 2.634 12 S HA 0.014 4.488 4.470 0.008 0.000 0.261 12 S C 0.899 175.405 174.600 -0.157 0.000 1.271 12 S CA -0.096 57.711 58.200 -0.655 0.000 0.985 12 S CB 0.967 63.810 63.200 -0.595 0.000 0.968 12 S HN 0.647 nan 8.310 nan 0.000 0.568 13 S N -0.356 115.362 115.700 0.030 0.000 2.605 13 S HA 0.202 4.677 4.470 0.008 0.000 0.217 13 S C -0.072 174.780 174.600 0.420 0.000 0.958 13 S CA -0.545 57.751 58.200 0.160 0.000 0.919 13 S CB -0.643 62.632 63.200 0.124 0.000 0.780 13 S HN 0.614 nan 8.310 nan 0.000 0.507 14 F N 3.373 123.440 119.950 0.196 0.000 2.438 14 F HA 0.457 4.988 4.527 0.007 0.000 0.360 14 F C -0.204 175.669 175.800 0.121 0.000 1.118 14 F CA -1.716 56.366 58.000 0.136 0.000 1.164 14 F CB 0.614 39.654 39.000 0.066 0.000 1.131 14 F HN -0.100 nan 8.300 nan 0.000 0.527 15 V N 8.835 128.515 119.914 -0.390 0.000 2.455 15 V HA 0.050 4.175 4.120 0.008 0.000 0.273 15 V C 1.086 176.721 176.094 -0.765 0.000 1.045 15 V CA -0.012 61.915 62.300 -0.622 0.000 0.976 15 V CB 1.043 32.570 31.823 -0.493 0.000 0.993 15 V HN 0.856 nan 8.190 nan 0.000 0.475 16 L N 3.277 124.147 121.223 -0.589 0.000 2.253 16 L HA 0.214 4.559 4.340 0.008 0.000 0.205 16 L C 1.093 177.770 176.870 -0.320 0.000 1.078 16 L CA 0.835 55.407 54.840 -0.447 0.000 0.805 16 L CB 0.320 42.208 42.059 -0.285 0.000 0.963 16 L HN 0.703 nan 8.230 nan 0.000 0.459 17 S N -0.712 114.799 115.700 -0.315 0.000 2.564 17 S HA 0.534 5.009 4.470 0.008 0.000 0.274 17 S C -1.253 173.198 174.600 -0.249 0.000 1.124 17 S CA -0.555 57.506 58.200 -0.233 0.000 0.869 17 S CB 2.303 65.397 63.200 -0.177 0.000 1.105 17 S HN 0.177 nan 8.310 nan 0.000 0.472 18 E N 0.766 120.856 120.200 -0.183 0.000 2.335 18 E HA 0.586 4.940 4.350 0.008 0.000 0.280 18 E C -1.942 174.591 176.600 -0.112 0.000 0.918 18 E CA -0.509 55.793 56.400 -0.162 0.000 0.765 18 E CB 1.855 31.457 29.700 -0.163 0.000 1.218 18 E HN 0.784 nan 8.360 nan 0.000 0.425 19 S N 1.612 117.256 115.700 -0.094 0.000 2.592 19 S HA 0.416 4.890 4.470 0.008 0.000 0.275 19 S C -0.738 173.828 174.600 -0.057 0.000 1.169 19 S CA -0.887 57.272 58.200 -0.070 0.000 0.958 19 S CB 1.605 64.765 63.200 -0.065 0.000 1.095 19 S HN 0.292 nan 8.310 nan 0.000 0.471 20 T N 2.437 116.963 114.554 -0.047 0.000 2.909 20 T HA 0.481 4.836 4.350 0.008 0.000 0.289 20 T C -0.060 174.620 174.700 -0.034 0.000 1.005 20 T CA -0.492 61.585 62.100 -0.038 0.000 1.084 20 T CB 1.078 69.926 68.868 -0.033 0.000 0.975 20 T HN 0.647 nan 8.240 nan 0.000 0.509 21 V N 5.834 125.730 119.914 -0.030 0.000 2.334 21 V HA 0.242 4.367 4.120 0.008 0.000 0.267 21 V C -2.039 174.041 176.094 -0.023 0.000 1.040 21 V CA -1.905 60.379 62.300 -0.027 0.000 0.866 21 V CB 0.466 32.274 31.823 -0.026 0.000 1.019 21 V HN 0.729 nan 8.190 nan 0.000 0.468 22 P HA 0.186 nan 4.420 nan 0.000 0.266 22 P C 1.010 178.300 177.300 -0.018 0.000 1.195 22 P CA 1.067 64.155 63.100 -0.020 0.000 0.768 22 P CB 0.592 32.281 31.700 -0.019 0.000 0.838 23 G N 0.743 109.533 108.800 -0.016 0.000 2.155 23 G HA2 -0.193 3.771 3.960 0.008 0.000 0.257 23 G HA3 -0.193 3.771 3.960 0.008 0.000 0.257 23 G C 0.275 175.166 174.900 -0.015 0.000 0.983 23 G CA 0.556 45.647 45.100 -0.015 0.000 0.676 23 G HN 0.916 nan 8.290 nan 0.000 0.528 24 T N -4.173 110.371 114.554 -0.016 0.000 2.778 24 T HA 0.626 4.981 4.350 0.008 0.000 0.293 24 T C 0.366 175.056 174.700 -0.016 0.000 1.144 24 T CA -0.127 61.963 62.100 -0.017 0.000 1.010 24 T CB 1.555 70.412 68.868 -0.018 0.000 1.325 24 T HN -0.108 nan 8.240 nan 0.000 0.515 25 N N 0.382 119.073 118.700 -0.016 0.000 2.235 25 N HA 0.211 4.955 4.740 0.008 0.000 0.209 25 N C -0.346 175.155 175.510 -0.015 0.000 1.122 25 N CA 0.041 53.082 53.050 -0.015 0.000 0.845 25 N CB 0.415 38.894 38.487 -0.013 0.000 1.004 25 N HN 0.621 nan 8.380 nan 0.000 0.499 26 E N -0.082 120.107 120.200 -0.018 0.000 2.222 26 E HA 0.326 4.681 4.350 0.008 0.000 0.272 26 E C -0.137 176.450 176.600 -0.022 0.000 0.982 26 E CA -0.387 56.002 56.400 -0.018 0.000 0.842 26 E CB 1.801 31.489 29.700 -0.020 0.000 1.144 26 E HN -0.080 nan 8.360 nan 0.000 0.397 27 T N -0.490 114.051 114.554 -0.022 0.000 2.952 27 T HA 0.359 4.714 4.350 0.008 0.000 0.305 27 T C -1.207 173.473 174.700 -0.034 0.000 1.064 27 T CA -0.717 61.364 62.100 -0.032 0.000 1.008 27 T CB 1.152 69.998 68.868 -0.035 0.000 1.078 27 T HN 0.132 nan 8.240 nan 0.000 0.459 28 V N 5.753 125.638 119.914 -0.048 0.000 2.383 28 V HA 0.503 4.628 4.120 0.008 0.000 0.275 28 V C 0.125 176.162 176.094 -0.095 0.000 1.036 28 V CA -0.551 61.717 62.300 -0.054 0.000 0.889 28 V CB 1.125 32.916 31.823 -0.053 0.000 0.985 28 V HN 0.782 nan 8.190 nan 0.000 0.459 29 K N 3.003 123.340 120.400 -0.106 0.000 2.292 29 K HA 0.539 4.864 4.320 0.008 0.000 0.257 29 K C -0.587 175.836 176.600 -0.294 0.000 0.940 29 K CA -0.561 55.565 56.287 -0.268 0.000 0.811 29 K CB 2.188 34.455 32.500 -0.387 0.000 1.120 29 K HN 0.566 nan 8.250 nan 0.000 0.428 30 T N 3.441 117.779 114.554 -0.360 0.000 2.749 30 T HA 0.401 4.755 4.350 0.008 0.000 0.287 30 T C -0.457 174.010 174.700 -0.389 0.000 0.970 30 T CA -0.333 61.618 62.100 -0.248 0.000 0.980 30 T CB -0.002 68.762 68.868 -0.172 0.000 0.924 30 T HN 0.212 nan 8.240 nan 0.000 0.456 31 F N 2.009 121.910 119.950 -0.081 0.000 2.425 31 F HA 0.518 5.049 4.527 0.007 0.000 0.331 31 F C 0.251 176.014 175.800 -0.063 0.000 1.085 31 F CA -1.351 56.599 58.000 -0.085 0.000 1.028 31 F CB 1.022 39.986 39.000 -0.059 0.000 1.177 31 F HN 0.289 nan 8.300 nan 0.000 0.487 32 L N 5.682 127.000 121.223 0.158 0.000 2.410 32 L HA 0.360 4.705 4.340 0.008 0.000 0.273 32 L C -2.466 174.474 176.870 0.118 0.000 1.144 32 L CA -1.757 53.179 54.840 0.160 0.000 0.863 32 L CB -0.090 42.156 42.059 0.311 0.000 1.140 32 L HN 0.249 nan 8.230 nan 0.000 0.463 33 P HA 0.105 nan 4.420 nan 0.000 0.274 33 P C -1.282 176.140 177.300 0.204 0.000 1.237 33 P CA -0.028 63.162 63.100 0.150 0.000 0.793 33 P CB 0.232 32.072 31.700 0.233 0.000 0.977 34 Y N -0.252 120.190 120.300 0.238 0.000 2.480 34 Y HA 0.144 4.699 4.550 0.007 0.000 0.338 34 Y C 2.226 178.198 175.900 0.120 0.000 1.220 34 Y CA 0.471 58.659 58.100 0.147 0.000 1.430 34 Y CB -0.021 38.486 38.460 0.080 0.000 1.311 34 Y HN 0.490 nan 8.280 nan 0.000 0.575 35 G N 0.831 109.609 108.800 -0.036 0.000 2.418 35 G HA2 -0.112 3.852 3.960 0.008 0.000 0.217 35 G HA3 -0.112 3.852 3.960 0.008 0.000 0.217 35 G C 0.004 174.825 174.900 -0.133 0.000 1.158 35 G CA 0.885 45.646 45.100 -0.564 0.000 0.771 35 G HN 0.536 nan 8.290 nan 0.000 0.545 36 S N -1.299 114.405 115.700 0.007 0.000 2.547 36 S HA 0.684 5.159 4.470 0.008 0.000 0.281 36 S C -1.298 173.349 174.600 0.078 0.000 1.118 36 S CA -0.813 57.419 58.200 0.053 0.000 0.947 36 S CB 2.709 65.919 63.200 0.016 0.000 1.053 36 S HN 0.171 nan 8.310 nan 0.000 0.482 37 V N 3.235 123.208 119.914 0.098 0.000 2.588 37 V HA 0.648 4.773 4.120 0.008 0.000 0.304 37 V C -1.025 175.105 176.094 0.060 0.000 1.042 37 V CA -0.635 61.711 62.300 0.076 0.000 0.877 37 V CB 1.634 33.537 31.823 0.134 0.000 0.996 37 V HN 0.952 nan 8.190 nan 0.000 0.425 38 I N 4.666 125.258 120.570 0.037 0.000 2.465 38 I HA 0.572 4.746 4.170 0.008 0.000 0.291 38 I C -0.505 175.633 176.117 0.034 0.000 1.014 38 I CA -0.198 61.127 61.300 0.042 0.000 1.093 38 I CB 1.950 39.971 38.000 0.036 0.000 1.267 38 I HN 0.577 nan 8.210 nan 0.000 0.431 39 N N 6.615 125.340 118.700 0.041 0.000 2.405 39 N HA 0.312 5.056 4.740 0.008 0.000 0.299 39 N C -1.703 173.830 175.510 0.038 0.000 1.075 39 N CA -0.294 52.750 53.050 -0.009 0.000 0.884 39 N CB 1.891 40.382 38.487 0.007 0.000 1.194 39 N HN 0.612 nan 8.380 nan 0.000 0.491 40 Y N 1.801 121.933 120.300 -0.281 0.000 2.329 40 Y HA 0.342 4.897 4.550 0.008 0.000 0.328 40 Y C -1.469 174.124 175.900 -0.511 0.000 0.992 40 Y CA -0.924 57.020 58.100 -0.261 0.000 1.151 40 Y CB 0.747 39.086 38.460 -0.203 0.000 1.150 40 Y HN 0.421 nan 8.280 nan 0.000 0.450 41 Y N 4.744 124.484 120.300 -0.934 0.000 2.335 41 Y HA 0.657 5.213 4.550 0.009 0.000 0.339 41 Y C 0.582 175.616 175.900 -1.443 0.000 0.987 41 Y CA -0.376 56.966 58.100 -1.263 0.000 1.140 41 Y CB 1.760 39.269 38.460 -1.585 0.000 1.173 41 Y HN 0.745 nan 8.280 nan 0.000 0.486 42 G N 1.648 109.562 108.800 -1.477 0.000 2.816 42 G HA2 0.535 4.499 3.960 0.008 0.000 0.288 42 G HA3 0.535 4.499 3.960 0.008 0.000 0.288 42 G C -2.473 172.105 174.900 -0.536 0.000 1.334 42 G CA -0.828 43.546 45.100 -1.210 0.000 0.978 42 G HN 0.411 nan 8.290 nan 0.000 0.493 43 Y N -0.006 120.101 120.300 -0.323 0.000 2.399 43 Y HA 0.482 5.037 4.550 0.008 0.000 0.327 43 Y C -1.064 174.838 175.900 0.005 0.000 1.111 43 Y CA -0.851 57.225 58.100 -0.041 0.000 1.047 43 Y CB 1.965 40.413 38.460 -0.020 0.000 1.259 43 Y HN 0.428 nan 8.280 nan 0.000 0.434 44 V N 6.958 126.603 119.914 -0.449 0.000 2.348 44 V HA 0.353 4.478 4.120 0.008 0.000 0.270 44 V C -0.275 175.506 176.094 -0.521 0.000 1.037 44 V CA -0.676 61.429 62.300 -0.325 0.000 0.872 44 V CB 1.006 32.661 31.823 -0.280 0.000 1.002 44 V HN 0.655 nan 8.190 nan 0.000 0.464 45 K N 6.737 127.012 120.400 -0.208 0.000 2.235 45 K HA 0.495 4.820 4.320 0.008 0.000 0.266 45 K C -2.724 173.857 176.600 -0.033 0.000 0.980 45 K CA -2.144 54.098 56.287 -0.076 0.000 0.849 45 K CB 1.832 34.421 32.500 0.148 0.000 1.098 45 K HN 0.329 nan 8.250 nan 0.000 0.445 46 P HA 0.014 nan 4.420 nan 0.000 0.264 46 P C 0.245 177.542 177.300 -0.006 0.000 1.193 46 P CA 0.820 63.901 63.100 -0.032 0.000 0.763 46 P CB 0.721 32.405 31.700 -0.027 0.000 0.810 47 G N 1.560 110.354 108.800 -0.010 0.000 2.176 47 G HA2 -0.262 3.702 3.960 0.008 0.000 0.253 47 G HA3 -0.262 3.702 3.960 0.008 0.000 0.253 47 G C 0.064 174.972 174.900 0.014 0.000 0.979 47 G CA -0.076 45.024 45.100 -0.000 0.000 0.641 47 G HN 0.657 nan 8.290 nan 0.000 0.530 48 Q N 0.393 120.209 119.800 0.026 0.000 2.293 48 Q HA 0.728 5.073 4.340 0.008 0.000 0.261 48 Q C 0.446 176.473 176.000 0.046 0.000 0.960 48 Q CA -0.127 55.707 55.803 0.052 0.000 0.882 48 Q CB 1.292 30.084 28.738 0.090 0.000 1.275 48 Q HN 0.955 nan 8.270 nan 0.000 0.445 49 A N 5.227 128.069 122.820 0.036 0.000 2.511 49 A HA 0.395 4.719 4.320 0.008 0.000 0.242 49 A C -2.214 175.366 177.584 -0.008 0.000 1.069 49 A CA -0.826 51.212 52.037 0.001 0.000 0.763 49 A CB -0.295 18.707 19.000 0.003 0.000 1.001 49 A HN 0.660 nan 8.150 nan 0.000 0.498 50 P HA 0.337 nan 4.420 nan 0.000 0.302 50 P C -0.078 177.013 177.300 -0.348 0.000 1.307 50 P CA -0.475 62.359 63.100 -0.444 0.000 0.754 50 P CB 0.593 31.910 31.700 -0.638 0.000 1.298 51 D N -1.706 118.366 120.400 -0.547 0.000 2.183 51 D HA 0.148 4.793 4.640 0.008 0.000 0.203 51 D C 1.130 177.274 176.300 -0.259 0.000 0.969 51 D CA 1.384 55.198 54.000 -0.310 0.000 0.842 51 D CB -0.191 40.349 40.800 -0.433 0.000 0.957 51 D HN 0.555 nan 8.370 nan 0.000 0.484 52 G N -1.341 107.203 108.800 -0.426 0.000 2.428 52 G HA2 0.511 4.476 3.960 0.008 0.000 0.304 52 G HA3 0.511 4.476 3.960 0.008 0.000 0.304 52 G C -1.839 172.937 174.900 -0.206 0.000 1.303 52 G CA -0.812 44.190 45.100 -0.163 0.000 0.825 52 G HN 0.029 nan 8.290 nan 0.000 0.484 53 L N -0.111 121.066 121.223 -0.076 0.000 2.354 53 L HA 0.721 5.065 4.340 0.008 0.000 0.269 53 L C -0.437 176.404 176.870 -0.049 0.000 1.005 53 L CA -1.222 53.560 54.840 -0.098 0.000 0.819 53 L CB 2.258 44.264 42.059 -0.088 0.000 1.311 53 L HN 0.298 nan 8.230 nan 0.000 0.423 54 V N 1.110 120.970 119.914 -0.091 0.000 2.398 54 V HA 0.247 4.372 4.120 0.008 0.000 0.286 54 V C -0.302 175.716 176.094 -0.126 0.000 1.026 54 V CA -0.274 61.976 62.300 -0.084 0.000 0.868 54 V CB 1.395 33.152 31.823 -0.110 0.000 0.982 54 V HN 0.871 nan 8.190 nan 0.000 0.443 55 D N 4.082 124.422 120.400 -0.100 0.000 2.955 55 D HA -0.219 4.426 4.640 0.008 0.000 0.226 55 D C 1.360 177.597 176.300 -0.106 0.000 1.178 55 D CA 1.931 55.866 54.000 -0.110 0.000 0.808 55 D CB -1.211 39.493 40.800 -0.159 0.000 1.099 55 D HN 1.358 nan 8.370 nan 0.000 0.421 56 G N 0.210 108.956 108.800 -0.089 0.000 2.253 56 G HA2 -0.400 3.565 3.960 0.008 0.000 0.251 56 G HA3 -0.400 3.565 3.960 0.008 0.000 0.251 56 G C 0.612 175.454 174.900 -0.097 0.000 0.998 56 G CA 0.849 45.901 45.100 -0.081 0.000 0.621 56 G HN 0.734 nan 8.290 nan 0.000 0.524 57 N N -1.325 117.299 118.700 -0.125 0.000 2.082 57 N HA 0.190 4.935 4.740 0.008 0.000 0.228 57 N C 0.137 175.549 175.510 -0.162 0.000 1.341 57 N CA -0.463 52.507 53.050 -0.134 0.000 0.873 57 N CB 0.641 39.048 38.487 -0.133 0.000 1.137 57 N HN 0.248 nan 8.380 nan 0.000 0.505 58 K N 1.769 122.059 120.400 -0.183 0.000 2.213 58 K HA 0.294 4.618 4.320 0.008 0.000 0.270 58 K C -0.601 175.886 176.600 -0.189 0.000 1.002 58 K CA -0.512 55.653 56.287 -0.204 0.000 0.868 58 K CB 2.055 34.402 32.500 -0.255 0.000 1.093 58 K HN 0.030 nan 8.250 nan 0.000 0.454 59 K N 1.729 122.012 120.400 -0.195 0.000 2.451 59 K HA 0.189 4.513 4.320 0.008 0.000 0.280 59 K C -0.453 175.993 176.600 -0.257 0.000 1.020 59 K CA -0.046 56.097 56.287 -0.239 0.000 1.008 59 K CB 0.761 33.146 32.500 -0.191 0.000 0.917 59 K HN 0.627 nan 8.250 nan 0.000 0.478 60 A N 3.513 126.064 122.820 -0.448 0.000 2.435 60 A HA 0.640 4.964 4.320 0.008 0.000 0.304 60 A C -1.755 175.342 177.584 -0.812 0.000 1.064 60 A CA -0.714 51.078 52.037 -0.408 0.000 0.727 60 A CB 0.827 19.659 19.000 -0.280 0.000 1.284 60 A HN 0.601 nan 8.150 nan 0.000 0.415 61 Y N 0.189 120.367 120.300 -0.204 0.000 2.406 61 Y HA 0.587 5.142 4.550 0.008 0.000 0.340 61 Y C -1.028 174.885 175.900 0.021 0.000 0.975 61 Y CA -0.548 57.500 58.100 -0.087 0.000 1.056 61 Y CB 1.667 40.320 38.460 0.323 0.000 1.210 61 Y HN 0.597 nan 8.280 nan 0.000 0.448 62 Y N 2.892 123.329 120.300 0.227 0.000 2.361 62 Y HA 0.649 5.203 4.550 0.008 0.000 0.332 62 Y C -0.340 175.519 175.900 -0.068 0.000 1.101 62 Y CA -1.632 56.440 58.100 -0.048 0.000 1.137 62 Y CB 1.142 39.425 38.460 -0.294 0.000 1.207 62 Y HN 0.416 nan 8.280 nan 0.000 0.463 63 L N 3.385 124.621 121.223 0.022 0.000 2.365 63 L HA 0.486 4.831 4.340 0.008 0.000 0.273 63 L C -1.368 175.404 176.870 -0.164 0.000 1.000 63 L CA -0.981 53.857 54.840 -0.004 0.000 0.819 63 L CB 1.716 43.858 42.059 0.137 0.000 1.284 63 L HN 0.582 nan 8.230 nan 0.000 0.418 64 Y N 1.906 122.280 120.300 0.123 0.000 2.360 64 Y HA 0.528 5.082 4.550 0.008 0.000 0.337 64 Y C -0.050 175.935 175.900 0.142 0.000 1.039 64 Y CA -0.812 57.358 58.100 0.116 0.000 1.109 64 Y CB 2.018 40.541 38.460 0.106 0.000 1.201 64 Y HN 0.105 nan 8.280 nan 0.000 0.458 65 V N 3.375 123.467 119.914 0.297 0.000 2.444 65 V HA 0.165 4.290 4.120 0.008 0.000 0.294 65 V C -0.924 175.372 176.094 0.337 0.000 1.022 65 V CA -1.157 61.287 62.300 0.241 0.000 0.850 65 V CB 1.401 33.289 31.823 0.108 0.000 0.992 65 V HN 0.830 nan 8.190 nan 0.000 0.426 66 W N 7.172 128.538 121.300 0.111 0.000 2.335 66 W HA 0.641 5.307 4.660 0.009 0.000 0.307 66 W C -1.478 175.064 176.519 0.038 0.000 1.117 66 W CA -0.787 56.607 57.345 0.083 0.000 1.228 66 W CB 1.273 30.757 29.460 0.041 0.000 1.240 66 W HN 0.450 nan 8.180 nan 0.000 0.468 67 I N 9.699 129.744 120.570 -0.876 0.000 2.359 67 I HA 0.157 4.332 4.170 0.008 0.000 0.284 67 I C -1.575 173.858 176.117 -1.140 0.000 1.018 67 I CA -2.232 58.591 61.300 -0.795 0.000 1.173 67 I CB 1.898 39.637 38.000 -0.435 0.000 1.326 67 I HN 0.204 nan 8.210 nan 0.000 0.462 68 P HA -0.046 nan 4.420 nan 0.000 0.217 68 P C 0.024 177.122 177.300 -0.337 0.000 1.150 68 P CA 0.801 63.634 63.100 -0.444 0.000 0.832 68 P CB 0.434 32.045 31.700 -0.148 0.000 0.787 69 A N -1.943 120.643 122.820 -0.390 0.000 2.594 69 A HA 0.442 4.766 4.320 0.008 0.000 0.295 69 A C -0.808 176.595 177.584 -0.301 0.000 1.071 69 A CA -0.695 51.182 52.037 -0.267 0.000 0.685 69 A CB 0.864 19.773 19.000 -0.153 0.000 1.285 69 A HN -0.110 nan 8.150 nan 0.000 0.405 70 V N 1.632 121.447 119.914 -0.164 0.000 2.877 70 V HA 0.037 4.162 4.120 0.008 0.000 0.294 70 V C -0.127 175.892 176.094 -0.125 0.000 1.280 70 V CA 1.448 63.674 62.300 -0.122 0.000 1.372 70 V CB -0.398 31.396 31.823 -0.047 0.000 0.867 70 V HN 0.572 nan 8.190 nan 0.000 0.513 71 I N 5.449 125.946 120.570 -0.123 0.000 2.608 71 I HA 0.514 4.688 4.170 0.008 0.000 0.295 71 I C 0.936 177.038 176.117 -0.026 0.000 1.049 71 I CA -0.082 61.181 61.300 -0.061 0.000 1.063 71 I CB 1.935 39.840 38.000 -0.159 0.000 1.248 71 I HN 0.714 nan 8.210 nan 0.000 0.424 72 A N 4.152 126.988 122.820 0.027 0.000 1.898 72 A HA -0.008 4.316 4.320 0.008 0.000 0.216 72 A C 0.789 178.377 177.584 0.005 0.000 1.181 72 A CA 1.419 53.457 52.037 0.002 0.000 0.620 72 A CB -0.016 18.974 19.000 -0.017 0.000 0.819 72 A HN 0.807 nan 8.150 nan 0.000 0.442 76 V N 2.612 122.507 119.914 -0.032 0.000 2.588 76 V HA 0.823 4.948 4.120 0.008 0.000 0.304 76 V C 0.268 176.419 176.094 0.096 0.000 1.042 76 V CA -0.865 61.463 62.300 0.047 0.000 0.877 76 V CB 1.791 33.629 31.823 0.024 0.000 0.996 76 V HN 0.972 nan 8.190 nan 0.000 0.425 80 S N 5.417 121.128 115.700 0.019 0.000 2.546 80 S HA 0.790 5.265 4.470 0.008 0.000 0.272 80 S C -2.922 171.812 174.600 0.223 0.000 1.140 80 S CA -1.147 57.068 58.200 0.025 0.000 0.920 80 S CB 2.344 65.329 63.200 -0.360 0.000 1.083 80 S HN 0.299 nan 8.310 nan 0.000 0.476 81 P HA 0.421 nan 4.420 nan 0.000 0.306 81 P C 0.600 177.961 177.300 0.102 0.000 1.309 81 P CA -0.040 63.175 63.100 0.193 0.000 0.759 81 P CB 0.501 32.353 31.700 0.254 0.000 1.314 82 T N -5.717 108.922 114.554 0.142 0.000 3.000 82 T HA 0.156 4.511 4.350 0.008 0.000 0.248 82 T C 1.987 176.753 174.700 0.110 0.000 1.034 82 T CA 0.794 62.965 62.100 0.117 0.000 1.060 82 T CB -1.376 67.653 68.868 0.268 0.000 0.983 82 T HN 0.343 nan 8.240 nan 0.000 0.482 83 G N 2.314 111.185 108.800 0.118 0.000 2.599 83 G HA2 -0.297 3.667 3.960 0.008 0.000 0.219 83 G HA3 -0.297 3.667 3.960 0.008 0.000 0.219 83 G C 1.333 176.264 174.900 0.051 0.000 1.193 83 G CA 1.335 46.481 45.100 0.078 0.000 0.778 83 G HN 0.589 nan 8.290 nan 0.000 0.589 84 E N -0.062 120.166 120.200 0.048 0.000 2.478 84 E HA 0.125 4.480 4.350 0.008 0.000 0.198 84 E C 2.252 178.876 176.600 0.040 0.000 1.046 84 E CA 0.191 56.616 56.400 0.042 0.000 0.870 84 E CB 0.022 29.751 29.700 0.047 0.000 0.818 84 E HN 0.613 nan 8.360 nan 0.000 0.527 85 I N -0.949 119.626 120.570 0.010 0.000 2.512 85 I HA 0.221 4.395 4.170 0.008 0.000 0.247 85 I C 1.193 177.288 176.117 -0.037 0.000 1.094 85 I CA 0.610 61.892 61.300 -0.029 0.000 1.427 85 I CB 0.338 38.245 38.000 -0.155 0.000 1.149 85 I HN 0.151 nan 8.210 nan 0.000 0.438 86 G N 0.102 108.901 108.800 -0.002 0.000 2.320 86 G HA2 0.189 4.154 3.960 0.008 0.000 0.297 86 G HA3 0.189 4.154 3.960 0.008 0.000 0.297 86 G C -1.681 173.228 174.900 0.014 0.000 1.344 86 G CA -0.728 44.359 45.100 -0.020 0.000 0.851 86 G HN -0.143 nan 8.290 nan 0.000 0.567 87 E N 0.028 120.187 120.200 -0.069 0.000 2.227 87 E HA 0.558 4.913 4.350 0.008 0.000 0.268 87 E C -2.198 174.154 176.600 -0.414 0.000 0.990 87 E CA -1.451 54.855 56.400 -0.157 0.000 0.856 87 E CB 1.267 30.909 29.700 -0.096 0.000 1.159 87 E HN 0.230 nan 8.360 nan 0.000 0.401 88 P HA 0.101 nan 4.420 nan 0.000 0.267 88 P C -0.129 176.949 177.300 -0.369 0.000 1.200 88 P CA 0.127 62.662 63.100 -0.942 0.000 0.772 88 P CB 0.533 31.656 31.700 -0.962 0.000 0.855 89 G N 0.703 109.370 108.800 -0.222 0.000 2.938 89 G HA2 0.280 4.245 3.960 0.008 0.000 0.258 89 G HA3 0.280 4.245 3.960 0.008 0.000 0.258 89 G C -0.927 173.929 174.900 -0.073 0.000 1.356 89 G CA -0.548 44.484 45.100 -0.113 0.000 1.052 89 G HN 0.333 nan 8.290 nan 0.000 0.550 90 D N -0.233 120.146 120.400 -0.036 0.000 2.425 90 D HA 0.398 5.042 4.640 0.008 0.000 0.247 90 D C 1.273 177.575 176.300 0.004 0.000 1.147 90 D CA 1.689 55.681 54.000 -0.014 0.000 0.879 90 D CB 1.100 41.900 40.800 -0.001 0.000 1.179 90 D HN 0.931 nan 8.370 nan 0.000 0.456 91 G N 2.594 111.400 108.800 0.010 0.000 2.195 91 G HA2 -0.223 3.741 3.960 0.008 0.000 0.246 91 G HA3 -0.223 3.741 3.960 0.008 0.000 0.246 91 G C -0.003 174.917 174.900 0.032 0.000 0.984 91 G CA -0.266 44.850 45.100 0.027 0.000 0.633 91 G HN 0.508 nan 8.290 nan 0.000 0.525 92 D N 0.826 121.239 120.400 0.022 0.000 2.255 92 D HA 0.515 5.159 4.640 0.008 0.000 0.249 92 D C 1.070 177.397 176.300 0.045 0.000 1.078 92 D CA -0.214 53.818 54.000 0.054 0.000 0.896 92 D CB 1.111 41.949 40.800 0.062 0.000 1.194 92 D HN 0.296 nan 8.370 nan 0.000 0.429 93 L N 1.415 122.700 121.223 0.103 0.000 2.380 93 L HA 0.338 4.683 4.340 0.008 0.000 0.273 93 L C -0.189 176.735 176.870 0.090 0.000 1.138 93 L CA -0.510 54.414 54.840 0.140 0.000 0.832 93 L CB 0.789 43.007 42.059 0.265 0.000 1.124 93 L HN -0.016 nan 8.230 nan 0.000 0.454 94 V N 1.585 121.513 119.914 0.024 0.000 2.569 94 V HA 0.241 4.365 4.120 0.008 0.000 0.301 94 V C 0.117 176.204 176.094 -0.013 0.000 1.044 94 V CA -0.727 61.500 62.300 -0.121 0.000 0.874 94 V CB 1.841 33.583 31.823 -0.134 0.000 1.002 94 V HN 0.906 nan 8.190 nan 0.000 0.424 95 S N 2.051 117.700 115.700 -0.086 0.000 2.593 95 S HA 0.174 4.649 4.470 0.008 0.000 0.269 95 S C 0.717 175.374 174.600 0.096 0.000 1.334 95 S CA -0.278 57.957 58.200 0.058 0.000 1.015 95 S CB 1.019 64.218 63.200 -0.001 0.000 0.912 95 S HN 0.673 nan 8.310 nan 0.000 0.541 96 D N 1.915 122.383 120.400 0.113 0.000 2.123 96 D HA -0.081 4.564 4.640 0.008 0.000 0.196 96 D C 2.237 178.585 176.300 0.080 0.000 0.992 96 D CA 1.852 55.907 54.000 0.091 0.000 0.833 96 D CB -0.899 39.956 40.800 0.091 0.000 0.954 96 D HN 0.745 nan 8.370 nan 0.000 0.455 97 A N 0.291 123.177 122.820 0.110 0.000 1.940 97 A HA -0.190 4.134 4.320 0.008 0.000 0.219 97 A C 2.120 179.735 177.584 0.052 0.000 1.176 97 A CA 1.065 53.175 52.037 0.121 0.000 0.631 97 A CB -0.982 18.148 19.000 0.216 0.000 0.814 97 A HN 0.275 nan 8.150 nan 0.000 0.446 98 F N 0.397 120.305 119.950 -0.070 0.000 2.146 98 F HA -0.091 4.441 4.527 0.008 0.000 0.298 98 F C 2.146 177.842 175.800 -0.173 0.000 1.096 98 F CA 1.978 59.893 58.000 -0.143 0.000 1.275 98 F CB -0.086 38.811 39.000 -0.171 0.000 1.008 98 F HN 0.105 nan 8.300 nan 0.000 0.480 99 K N 0.134 120.581 120.400 0.078 0.000 2.063 99 K HA -0.151 4.173 4.320 0.008 0.000 0.208 99 K C 2.213 178.730 176.600 -0.140 0.000 1.048 99 K CA 1.305 57.585 56.287 -0.012 0.000 0.928 99 K CB -0.488 32.030 32.500 0.029 0.000 0.713 99 K HN 0.339 nan 8.250 nan 0.000 0.442 100 A N 1.259 123.995 122.820 -0.141 0.000 2.014 100 A HA 0.103 4.427 4.320 0.008 0.000 0.218 100 A C 1.133 178.547 177.584 -0.283 0.000 1.163 100 A CA 0.846 52.786 52.037 -0.163 0.000 0.652 100 A CB -0.350 18.589 19.000 -0.100 0.000 0.808 100 A HN 0.314 nan 8.150 nan 0.000 0.449 101 A N 0.545 123.079 122.820 -0.477 0.000 2.425 101 A HA 0.483 4.807 4.320 0.008 0.000 0.249 101 A C 0.841 178.126 177.584 -0.498 0.000 1.084 101 A CA 0.392 52.023 52.037 -0.678 0.000 0.781 101 A CB -0.289 17.962 19.000 -1.248 0.000 1.019 101 A HN 0.743 nan 8.150 nan 0.000 0.490 102 T N 0.185 114.510 114.554 -0.381 0.000 2.899 102 T HA 0.443 4.798 4.350 0.008 0.000 0.284 102 T C -1.885 172.673 174.700 -0.237 0.000 1.004 102 T CA -1.480 60.467 62.100 -0.254 0.000 1.043 102 T CB 0.889 69.657 68.868 -0.166 0.000 1.013 102 T HN 0.313 nan 8.240 nan 0.000 0.518 103 P HA -0.153 nan 4.420 nan 0.000 0.217 103 P C 1.532 178.799 177.300 -0.055 0.000 1.151 103 P CA 0.919 63.952 63.100 -0.111 0.000 0.849 103 P CB 0.076 31.733 31.700 -0.072 0.000 0.787 104 E N 0.393 120.570 120.200 -0.038 0.000 2.072 104 E HA -0.208 4.146 4.350 0.008 0.000 0.191 104 E C 1.704 178.349 176.600 0.075 0.000 0.985 104 E CA 1.273 57.692 56.400 0.032 0.000 0.801 104 E CB -0.256 29.463 29.700 0.032 0.000 0.750 104 E HN 0.332 nan 8.360 nan 0.000 0.452 105 E N 0.123 120.295 120.200 -0.046 0.000 2.204 105 E HA -0.114 4.241 4.350 0.008 0.000 0.194 105 E C 1.711 178.363 176.600 0.087 0.000 0.989 105 E CA 0.703 57.055 56.400 -0.079 0.000 0.824 105 E CB 0.080 29.637 29.700 -0.238 0.000 0.756 105 E HN 0.154 nan 8.360 nan 0.000 0.477 106 K N 0.237 120.645 120.400 0.012 0.000 2.404 106 K HA 0.146 4.471 4.320 0.008 0.000 0.194 106 K C 0.287 176.979 176.600 0.155 0.000 1.023 106 K CA -0.030 56.297 56.287 0.068 0.000 1.094 106 K CB 0.778 33.205 32.500 -0.122 0.000 0.841 106 K HN -0.099 nan 8.250 nan 0.000 0.523 110 H N 1.815 121.078 119.070 0.321 0.000 2.652 110 H HA 0.579 5.139 4.556 0.008 0.000 0.298 110 H C -0.240 175.358 175.328 0.449 0.000 1.076 110 H CA 0.102 56.340 56.048 0.317 0.000 1.360 110 H CB 0.834 30.740 29.762 0.240 0.000 1.421 110 H HN 0.264 nan 8.280 nan 0.000 0.464 111 W N 3.857 125.285 121.300 0.213 0.000 2.986 111 W HA 0.358 5.022 4.660 0.007 0.000 0.345 111 W C -2.573 174.058 176.519 0.186 0.000 1.191 111 W CA -1.588 55.834 57.345 0.128 0.000 1.170 111 W CB 0.193 29.645 29.460 -0.015 0.000 1.438 111 W HN 0.494 nan 8.180 nan 0.000 0.567 112 F N -0.026 119.883 119.950 -0.069 0.000 2.643 112 F HA 0.543 5.074 4.527 0.007 0.000 0.314 112 F C -0.702 175.052 175.800 -0.078 0.000 1.096 112 F CA -1.283 56.504 58.000 -0.355 0.000 0.953 112 F CB 1.000 39.911 39.000 -0.148 0.000 1.345 112 F HN 0.146 nan 8.300 nan 0.000 0.468 113 D N 2.207 122.648 120.400 0.068 0.000 2.338 113 D HA 0.198 4.843 4.640 0.008 0.000 0.255 113 D C 0.093 176.620 176.300 0.379 0.000 1.237 113 D CA 0.289 54.431 54.000 0.237 0.000 0.883 113 D CB 0.990 41.863 40.800 0.121 0.000 1.087 113 D HN 0.824 nan 8.370 nan 0.000 0.485 114 T N 1.053 115.773 114.554 0.276 0.000 2.828 114 T HA 0.349 4.703 4.350 0.008 0.000 0.290 114 T C -0.126 174.829 174.700 0.424 0.000 1.019 114 T CA -0.863 61.423 62.100 0.309 0.000 1.031 114 T CB 1.218 70.168 68.868 0.137 0.000 1.001 114 T HN 0.437 nan 8.240 nan 0.000 0.531 115 W N 1.425 122.837 121.300 0.188 0.000 3.573 115 W HA 0.547 5.211 4.660 0.006 0.000 0.306 115 W C -2.504 174.076 176.519 0.102 0.000 1.227 115 W CA -1.539 55.890 57.345 0.139 0.000 1.212 115 W CB 1.240 30.780 29.460 0.132 0.000 1.331 115 W HN 0.741 nan 8.180 nan 0.000 0.524 116 I N 5.359 125.939 120.570 0.017 0.000 2.509 116 I HA 0.516 4.691 4.170 0.008 0.000 0.293 116 I C -0.118 176.020 176.117 0.035 0.000 1.020 116 I CA -1.020 60.301 61.300 0.035 0.000 1.088 116 I CB 2.449 40.422 38.000 -0.045 0.000 1.267 116 I HN 0.333 nan 8.210 nan 0.000 0.430 117 R N 4.962 125.498 120.500 0.061 0.000 2.628 117 R HA 0.766 5.111 4.340 0.008 0.000 0.288 117 R C -2.072 174.204 176.300 -0.041 0.000 0.980 117 R CA -0.508 55.636 56.100 0.072 0.000 0.891 117 R CB 2.252 32.660 30.300 0.181 0.000 1.188 117 R HN 0.447 nan 8.270 nan 0.000 0.450 118 V N 3.330 123.228 119.914 -0.026 0.000 2.495 118 V HA 0.466 4.591 4.120 0.008 0.000 0.298 118 V C -0.576 175.526 176.094 0.014 0.000 1.031 118 V CA -0.681 61.600 62.300 -0.032 0.000 0.871 118 V CB 1.731 33.532 31.823 -0.037 0.000 0.988 118 V HN 0.839 nan 8.190 nan 0.000 0.432 119 E N 2.710 122.920 120.200 0.017 0.000 2.317 119 E HA 0.551 4.906 4.350 0.008 0.000 0.270 119 E C -0.663 175.947 176.600 0.017 0.000 0.885 119 E CA -0.889 55.519 56.400 0.013 0.000 0.760 119 E CB 3.104 32.784 29.700 -0.032 0.000 1.227 119 E HN 0.581 nan 8.360 nan 0.000 0.434 123 A N 3.086 125.907 122.820 0.002 0.000 2.565 123 A HA 0.573 4.897 4.320 0.008 0.000 0.237 123 A C 0.445 178.122 177.584 0.155 0.000 1.053 123 A CA 0.306 52.374 52.037 0.052 0.000 0.755 123 A CB -0.625 18.403 19.000 0.047 0.000 0.980 123 A HN 1.138 nan 8.150 nan 0.000 0.506 127 D N 0.529 120.753 120.400 -0.294 0.000 2.340 127 D HA -0.028 4.616 4.640 0.008 0.000 0.220 127 D C 1.046 177.243 176.300 -0.172 0.000 1.039 127 D CA 0.532 54.409 54.000 -0.204 0.000 0.866 127 D CB -0.003 40.712 40.800 -0.142 0.000 0.913 127 D HN 0.382 nan 8.370 nan 0.000 0.523 128 Q N -0.285 119.403 119.800 -0.187 0.000 2.282 128 Q HA 0.292 4.637 4.340 0.008 0.000 0.206 128 Q C 1.856 177.771 176.000 -0.142 0.000 0.878 128 Q CA -0.199 55.525 55.803 -0.133 0.000 0.944 128 Q CB 0.628 29.311 28.738 -0.092 0.000 1.100 128 Q HN 0.294 nan 8.270 nan 0.000 0.509 129 I N 0.967 121.417 120.570 -0.201 0.000 2.142 129 I HA -0.272 3.903 4.170 0.008 0.000 0.240 129 I C 2.402 178.404 176.117 -0.191 0.000 1.078 129 I CA 1.254 62.439 61.300 -0.191 0.000 1.343 129 I CB -0.256 37.592 38.000 -0.252 0.000 1.046 129 I HN 0.191 nan 8.210 nan 0.000 0.405 130 A N 0.543 123.247 122.820 -0.193 0.000 1.978 130 A HA -0.279 4.045 4.320 0.008 0.000 0.220 130 A C 2.351 179.852 177.584 -0.140 0.000 1.170 130 A CA 2.058 53.986 52.037 -0.182 0.000 0.636 130 A CB -0.550 18.360 19.000 -0.150 0.000 0.810 130 A HN 0.406 nan 8.150 nan 0.000 0.448 131 K N -0.310 120.021 120.400 -0.115 0.000 1.984 131 K HA -0.030 4.295 4.320 0.008 0.000 0.209 131 K C 2.158 178.713 176.600 -0.076 0.000 1.046 131 K CA 1.256 57.492 56.287 -0.084 0.000 0.934 131 K CB -0.401 32.055 32.500 -0.074 0.000 0.717 131 K HN 0.302 nan 8.250 nan 0.000 0.438 132 A N 1.021 123.795 122.820 -0.077 0.000 1.978 132 A HA -0.099 4.225 4.320 0.008 0.000 0.220 132 A C 2.301 179.853 177.584 -0.053 0.000 1.170 132 A CA 1.837 53.841 52.037 -0.056 0.000 0.636 132 A CB -0.808 18.168 19.000 -0.042 0.000 0.810 132 A HN 0.534 nan 8.150 nan 0.000 0.448 133 A N -0.103 122.662 122.820 -0.092 0.000 1.972 133 A HA -0.168 4.157 4.320 0.008 0.000 0.219 133 A C 2.057 179.619 177.584 -0.037 0.000 1.169 133 A CA 1.801 53.788 52.037 -0.082 0.000 0.635 133 A CB -0.362 18.443 19.000 -0.325 0.000 0.810 133 A HN 0.570 nan 8.150 nan 0.000 0.446 134 K N -0.483 119.887 120.400 -0.049 0.000 2.296 134 K HA 0.251 4.576 4.320 0.008 0.000 0.200 134 K C 0.941 177.528 176.600 -0.022 0.000 1.048 134 K CA 0.400 56.672 56.287 -0.025 0.000 0.966 134 K CB -0.120 32.361 32.500 -0.031 0.000 0.754 134 K HN 0.479 nan 8.250 nan 0.000 0.466 135 A N 1.686 124.488 122.820 -0.030 0.000 2.257 135 A HA 0.267 4.592 4.320 0.008 0.000 0.289 135 A C -0.420 177.146 177.584 -0.030 0.000 1.095 135 A CA -0.502 51.518 52.037 -0.029 0.000 0.836 135 A CB 0.389 19.370 19.000 -0.032 0.000 1.111 135 A HN 0.061 nan 8.150 nan 0.000 0.497 136 K N 0.762 121.144 120.400 -0.029 0.000 2.295 136 K HA 0.341 4.665 4.320 0.008 0.000 0.270 136 K C -2.280 174.297 176.600 -0.039 0.000 1.011 136 K CA -1.122 55.147 56.287 -0.031 0.000 0.953 136 K CB -0.212 32.273 32.500 -0.025 0.000 0.956 136 K HN 0.432 nan 8.250 nan 0.000 0.477 137 P HA -0.114 nan 4.420 nan 0.000 0.271 137 P C 0.188 177.462 177.300 -0.044 0.000 1.233 137 P CA -0.103 62.966 63.100 -0.051 0.000 0.795 137 P CB 0.482 32.154 31.700 -0.045 0.000 0.936 138 V N -1.109 118.775 119.914 -0.051 0.000 3.359 138 V HA 0.139 4.263 4.120 0.008 0.000 0.245 138 V C 0.498 176.571 176.094 -0.035 0.000 1.247 138 V CA 0.847 63.120 62.300 -0.046 0.000 1.145 138 V CB 0.157 31.943 31.823 -0.061 0.000 0.906 138 V HN 0.571 nan 8.190 nan 0.000 0.464 139 Q N 0.411 120.190 119.800 -0.035 0.000 2.386 139 Q HA 0.316 4.660 4.340 0.008 0.000 0.274 139 Q C -1.279 174.719 176.000 -0.003 0.000 1.011 139 Q CA -0.596 55.198 55.803 -0.015 0.000 0.867 139 Q CB 2.257 30.989 28.738 -0.011 0.000 1.409 139 Q HN 0.253 nan 8.270 nan 0.000 0.395 140 K N 4.312 124.717 120.400 0.009 0.000 2.248 140 K HA 0.292 4.617 4.320 0.008 0.000 0.281 140 K C 0.285 176.903 176.600 0.029 0.000 1.054 140 K CA -0.105 56.195 56.287 0.021 0.000 0.903 140 K CB 0.590 33.108 32.500 0.029 0.000 1.077 140 K HN 0.704 nan 8.250 nan 0.000 0.474 141 L N 1.976 123.221 121.223 0.037 0.000 2.168 141 L HA 0.178 4.523 4.340 0.008 0.000 0.203 141 L C 0.436 177.318 176.870 0.020 0.000 1.078 141 L CA 0.428 55.290 54.840 0.036 0.000 0.780 141 L CB 0.047 42.139 42.059 0.055 0.000 0.939 141 L HN 0.717 nan 8.230 nan 0.000 0.451 142 D N -2.115 118.294 120.400 0.016 0.000 2.653 142 D HA 0.297 4.942 4.640 0.008 0.000 0.258 142 D C -1.870 174.434 176.300 0.007 0.000 1.252 142 D CA -0.505 53.497 54.000 0.002 0.000 0.777 142 D CB 2.021 42.808 40.800 -0.022 0.000 1.339 142 D HN -0.194 nan 8.370 nan 0.000 0.422 143 D N 0.636 121.025 120.400 -0.018 0.000 2.780 143 D HA 0.449 5.094 4.640 0.008 0.000 0.242 143 D C -1.502 174.627 176.300 -0.284 0.000 1.135 143 D CA -0.297 53.661 54.000 -0.070 0.000 0.859 143 D CB 2.215 43.089 40.800 0.123 0.000 1.530 143 D HN 0.341 nan 8.370 nan 0.000 0.493 144 D N 0.577 120.666 120.400 -0.519 0.000 2.879 144 D HA 0.227 4.872 4.640 0.008 0.000 0.236 144 D C -0.088 175.689 176.300 -0.872 0.000 1.171 144 D CA -0.393 53.281 54.000 -0.544 0.000 0.868 144 D CB 2.265 42.905 40.800 -0.266 0.000 1.598 144 D HN 0.071 nan 8.370 nan 0.000 0.497 145 D N 1.029 120.993 120.400 -0.728 0.000 2.628 145 D HA 0.062 4.707 4.640 0.008 0.000 0.258 145 D C -0.191 176.011 176.300 -0.164 0.000 1.165 145 D CA 0.560 54.244 54.000 -0.527 0.000 0.991 145 D CB 0.430 41.008 40.800 -0.369 0.000 1.104 145 D HN 0.381 nan 8.370 nan 0.000 0.438 146 D N -0.242 120.100 120.400 -0.098 0.000 2.892 146 D HA 0.278 4.923 4.640 0.008 0.000 0.291 146 D C 0.875 177.187 176.300 0.019 0.000 1.341 146 D CA -0.053 53.963 54.000 0.027 0.000 0.844 146 D CB 0.777 41.631 40.800 0.090 0.000 1.093 146 D HN 0.266 nan 8.370 nan 0.000 0.480 147 G N 0.115 108.905 108.800 -0.017 0.000 2.777 147 G HA2 -0.115 3.849 3.960 0.008 0.000 0.211 147 G HA3 -0.115 3.849 3.960 0.008 0.000 0.211 147 G C 0.662 175.568 174.900 0.011 0.000 1.149 147 G CA -0.151 44.941 45.100 -0.013 0.000 0.785 147 G HN 0.135 nan 8.290 nan 0.000 0.536 148 D N 1.014 121.435 120.400 0.034 0.000 2.458 148 D HA 0.203 4.847 4.640 0.008 0.000 0.243 148 D C 0.466 176.788 176.300 0.036 0.000 1.146 148 D CA 0.079 54.107 54.000 0.047 0.000 0.877 148 D CB 0.980 41.829 40.800 0.082 0.000 1.176 148 D HN 0.269 nan 8.370 nan 0.000 0.461 149 D N 0.100 120.514 120.400 0.023 0.000 2.539 149 D HA -0.022 4.623 4.640 0.008 0.000 0.232 149 D C 1.194 177.497 176.300 0.005 0.000 1.256 149 D CA 0.061 54.063 54.000 0.003 0.000 0.810 149 D CB -0.424 40.370 40.800 -0.009 0.000 1.090 149 D HN 0.369 nan 8.370 nan 0.000 0.519 150 T N -3.029 111.547 114.554 0.038 0.000 3.009 150 T HA 0.051 4.405 4.350 0.008 0.000 0.258 150 T C 0.458 175.228 174.700 0.117 0.000 1.063 150 T CA 0.116 62.248 62.100 0.055 0.000 1.139 150 T CB -0.443 68.463 68.868 0.063 0.000 0.890 150 T HN 0.230 nan 8.240 nan 0.000 0.471 151 Y N 1.897 122.197 120.300 0.000 0.000 2.331 151 Y HA 0.483 5.038 4.550 0.007 0.000 0.338 151 Y C 0.087 175.969 175.900 -0.030 0.000 0.976 151 Y CA -1.543 56.557 58.100 -0.000 0.000 1.137 151 Y CB 1.196 39.656 38.460 0.001 0.000 1.172 151 Y HN -0.104 nan 8.280 nan 0.000 0.478 152 K N 5.376 125.386 120.400 -0.651 0.000 2.166 152 K HA 0.002 4.327 4.320 0.008 0.000 0.273 152 K C -0.607 175.474 176.600 -0.865 0.000 1.095 152 K CA 0.009 55.952 56.287 -0.572 0.000 0.985 152 K CB 0.064 32.341 32.500 -0.373 0.000 1.172 152 K HN 0.646 nan 8.250 nan 0.000 0.401 153 E N 3.316 123.176 120.200 -0.568 0.000 2.223 153 E HA 0.017 4.372 4.350 0.008 0.000 0.282 153 E C -0.495 175.876 176.600 -0.382 0.000 1.046 153 E CA 0.357 56.489 56.400 -0.447 0.000 0.857 153 E CB 0.909 30.460 29.700 -0.248 0.000 1.055 153 E HN 0.559 nan 8.360 nan 0.000 0.409 154 E N 3.310 123.291 120.200 -0.365 0.000 2.676 154 E HA 0.143 4.498 4.350 0.008 0.000 0.225 154 E C 0.898 177.330 176.600 -0.280 0.000 0.944 154 E CA -0.039 56.192 56.400 -0.282 0.000 1.156 154 E CB 0.538 30.112 29.700 -0.211 0.000 1.117 154 E HN 0.380 nan 8.360 nan 0.000 0.523 155 R N 0.735 121.006 120.500 -0.381 0.000 2.240 155 R HA 0.062 4.407 4.340 0.008 0.000 0.203 155 R C 1.023 177.091 176.300 -0.386 0.000 1.011 155 R CA 0.904 56.801 56.100 -0.338 0.000 1.007 155 R CB 0.044 30.163 30.300 -0.302 0.000 0.911 155 R HN 0.307 nan 8.270 nan 0.000 0.468 156 H N -3.072 115.750 119.070 -0.413 0.000 2.863 156 H HA 0.211 4.771 4.556 0.007 0.000 0.274 156 H C -1.150 173.908 175.328 -0.449 0.000 1.457 156 H CA -1.179 54.563 56.048 -0.509 0.000 1.151 156 H CB 0.079 29.199 29.762 -1.070 0.000 1.844 156 H HN -0.265 nan 8.280 nan 0.000 0.562 157 N N 0.825 119.382 118.700 -0.237 0.000 2.345 157 N HA -0.005 4.740 4.740 0.008 0.000 0.243 157 N C -0.304 174.949 175.510 -0.429 0.000 1.246 157 N CA 0.187 52.958 53.050 -0.465 0.000 0.863 157 N CB 0.465 38.398 38.487 -0.924 0.000 1.096 157 N HN 0.357 nan 8.380 nan 0.000 0.446 158 K N 2.537 122.758 120.400 -0.298 0.000 2.081 158 K HA 0.014 4.338 4.320 0.008 0.000 0.230 158 K C 0.044 176.711 176.600 0.112 0.000 1.199 158 K CA 0.255 56.486 56.287 -0.093 0.000 1.130 158 K CB -0.200 32.267 32.500 -0.056 0.000 1.386 158 K HN 0.611 nan 8.250 nan 0.000 0.280 159 Y N 0.107 120.522 120.300 0.192 0.000 2.507 159 Y HA 0.079 4.633 4.550 0.008 0.000 0.254 159 Y C 0.453 176.447 175.900 0.157 0.000 1.171 159 Y CA -1.092 57.111 58.100 0.171 0.000 1.238 159 Y CB 0.507 39.116 38.460 0.248 0.000 1.148 159 Y HN 0.365 nan 8.280 nan 0.000 0.525 160 N N 1.015 119.888 118.700 0.288 0.000 2.482 160 N HA 0.058 4.803 4.740 0.008 0.000 0.260 160 N C -0.314 175.274 175.510 0.129 0.000 1.236 160 N CA 0.266 53.436 53.050 0.200 0.000 0.938 160 N CB 1.129 39.722 38.487 0.176 0.000 1.128 160 N HN -0.038 nan 8.380 nan 0.000 0.448 161 S N 0.728 116.488 115.700 0.100 0.000 2.525 161 S HA 0.636 5.111 4.470 0.008 0.000 0.290 161 S C -0.369 174.257 174.600 0.044 0.000 1.152 161 S CA -0.634 57.592 58.200 0.044 0.000 1.072 161 S CB 1.102 64.323 63.200 0.035 0.000 1.027 161 S HN 0.442 nan 8.310 nan 0.000 0.500 162 L N 2.300 123.527 121.223 0.006 0.000 2.543 162 L HA 0.672 5.017 4.340 0.008 0.000 0.265 162 L C -0.884 175.976 176.870 -0.016 0.000 0.945 162 L CA 0.190 55.039 54.840 0.015 0.000 0.869 162 L CB 2.222 44.295 42.059 0.024 0.000 1.294 162 L HN 0.679 nan 8.230 nan 0.000 0.405 163 T N 4.547 119.094 114.554 -0.011 0.000 2.916 163 T HA 0.638 4.992 4.350 0.008 0.000 0.298 163 T C -1.179 173.518 174.700 -0.006 0.000 1.031 163 T CA -0.540 61.545 62.100 -0.026 0.000 0.993 163 T CB 1.047 69.881 68.868 -0.056 0.000 1.045 163 T HN 0.684 nan 8.240 nan 0.000 0.454 164 R N 4.237 124.740 120.500 0.005 0.000 2.360 164 R HA 0.526 4.870 4.340 0.008 0.000 0.318 164 R C -0.634 175.672 176.300 0.010 0.000 0.950 164 R CA -0.660 55.457 56.100 0.029 0.000 0.837 164 R CB 1.483 31.823 30.300 0.067 0.000 1.165 164 R HN 0.561 nan 8.270 nan 0.000 0.458 165 I N 4.760 125.325 120.570 -0.008 0.000 2.304 165 I HA 0.266 4.440 4.170 0.008 0.000 0.291 165 I C 0.096 176.207 176.117 -0.010 0.000 1.018 165 I CA -0.137 61.150 61.300 -0.021 0.000 1.260 165 I CB 0.785 38.751 38.000 -0.056 0.000 1.390 165 I HN 0.563 nan 8.210 nan 0.000 0.475 166 K N 5.790 126.190 120.400 0.001 0.000 2.571 166 K HA 0.636 4.960 4.320 0.008 0.000 0.289 166 K C -1.356 175.245 176.600 0.001 0.000 1.028 166 K CA -0.967 55.325 56.287 0.007 0.000 0.895 166 K CB 1.618 34.138 32.500 0.033 0.000 1.534 166 K HN 0.320 nan 8.250 nan 0.000 0.421 167 I N 1.505 122.073 120.570 -0.003 0.000 2.396 167 I HA 0.257 4.432 4.170 0.008 0.000 0.292 167 I C -2.064 174.052 176.117 -0.001 0.000 0.999 167 I CA -2.461 58.836 61.300 -0.005 0.000 1.310 167 I CB 0.957 38.950 38.000 -0.011 0.000 1.404 167 I HN 0.434 nan 8.210 nan 0.000 0.496 168 P HA -0.075 nan 4.420 nan 0.000 0.259 168 P C -0.740 176.557 177.300 -0.006 0.000 1.163 168 P CA 0.546 63.645 63.100 -0.001 0.000 0.760 168 P CB 0.194 31.887 31.700 -0.011 0.000 0.762 169 N N 3.252 121.960 118.700 0.013 0.000 2.664 169 N HA 0.285 5.029 4.740 0.008 0.000 0.268 169 N C -2.738 172.812 175.510 0.066 0.000 1.222 169 N CA -1.404 51.660 53.050 0.023 0.000 0.805 169 N CB 0.617 39.109 38.487 0.008 0.000 1.399 169 N HN 0.131 nan 8.380 nan 0.000 0.547 170 P HA 0.593 nan 4.420 nan 0.000 0.281 170 P C -2.669 174.597 177.300 -0.057 0.000 1.264 170 P CA -1.221 61.863 63.100 -0.026 0.000 0.824 170 P CB 0.042 31.713 31.700 -0.048 0.000 1.092 171 P HA 0.151 nan 4.420 nan 0.000 0.272 171 P C 0.476 177.704 177.300 -0.121 0.000 1.230 171 P CA -0.204 62.832 63.100 -0.106 0.000 0.788 171 P CB 0.633 32.247 31.700 -0.144 0.000 0.949 172 K N -0.042 120.311 120.400 -0.079 0.000 2.148 172 K HA 0.017 4.342 4.320 0.008 0.000 0.204 172 K C 0.885 177.430 176.600 -0.090 0.000 1.050 172 K CA 1.140 57.387 56.287 -0.066 0.000 0.942 172 K CB -0.089 32.391 32.500 -0.033 0.000 0.724 172 K HN 0.643 nan 8.250 nan 0.000 0.446 173 S N -1.726 113.911 115.700 -0.105 0.000 2.638 173 S HA 0.289 4.763 4.470 0.008 0.000 0.274 173 S C 0.218 174.738 174.600 -0.133 0.000 1.157 173 S CA -0.910 57.228 58.200 -0.104 0.000 0.826 173 S CB 0.317 63.514 63.200 -0.005 0.000 1.139 173 S HN 0.042 nan 8.310 nan 0.000 0.474 174 F N 0.725 120.681 119.950 0.011 0.000 2.502 174 F HA 0.056 4.588 4.527 0.007 0.000 0.298 174 F C 1.835 177.641 175.800 0.009 0.000 1.111 174 F CA 0.747 58.753 58.000 0.010 0.000 1.445 174 F CB -0.019 38.986 39.000 0.009 0.000 1.081 174 F HN 0.578 nan 8.300 nan 0.000 0.558 175 D N 0.137 120.631 120.400 0.156 0.000 2.269 175 D HA -0.118 4.526 4.640 0.008 0.000 0.208 175 D C 1.607 177.943 176.300 0.060 0.000 0.963 175 D CA 0.848 54.904 54.000 0.094 0.000 0.864 175 D CB -0.270 40.571 40.800 0.068 0.000 0.936 175 D HN 0.162 nan 8.370 nan 0.000 0.505 176 D N -0.050 120.372 120.400 0.038 0.000 2.126 176 D HA -0.161 4.484 4.640 0.008 0.000 0.190 176 D C 1.958 178.277 176.300 0.031 0.000 1.001 176 D CA 0.768 54.779 54.000 0.019 0.000 0.841 176 D CB -0.226 40.568 40.800 -0.010 0.000 0.949 176 D HN 0.214 nan 8.370 nan 0.000 0.446 177 L N 0.058 121.311 121.223 0.050 0.000 2.351 177 L HA -0.181 4.164 4.340 0.008 0.000 0.220 177 L C 1.811 178.710 176.870 0.048 0.000 1.127 177 L CA 1.123 55.997 54.840 0.057 0.000 0.786 177 L CB -0.419 41.700 42.059 0.099 0.000 0.914 177 L HN 0.081 nan 8.230 nan 0.000 0.443 178 K N 0.491 120.919 120.400 0.047 0.000 2.400 178 K HA 0.045 4.369 4.320 0.008 0.000 0.194 178 K C 0.096 176.712 176.600 0.027 0.000 1.033 178 K CA 0.250 56.559 56.287 0.037 0.000 1.021 178 K CB 0.026 32.549 32.500 0.038 0.000 0.808 178 K HN 0.383 nan 8.250 nan 0.000 0.505 179 N N 0.917 119.632 118.700 0.024 0.000 2.701 179 N HA 0.171 4.916 4.740 0.008 0.000 0.258 179 N C -1.304 174.216 175.510 0.016 0.000 1.262 179 N CA -0.314 52.748 53.050 0.019 0.000 0.780 179 N CB 0.247 38.745 38.487 0.017 0.000 1.380 179 N HN -0.087 nan 8.380 nan 0.000 0.548 180 I N 0.884 121.463 120.570 0.015 0.000 2.336 180 I HA 0.112 4.287 4.170 0.008 0.000 0.292 180 I C 0.266 176.390 176.117 0.011 0.000 0.991 180 I CA -0.674 60.633 61.300 0.012 0.000 1.227 180 I CB 1.159 39.165 38.000 0.011 0.000 1.366 180 I HN 0.376 nan 8.210 nan 0.000 0.466 181 D N 4.179 124.585 120.400 0.010 0.000 2.662 181 D HA -0.157 4.488 4.640 0.008 0.000 0.233 181 D C 1.235 177.542 176.300 0.012 0.000 1.129 181 D CA 0.776 54.782 54.000 0.011 0.000 0.851 181 D CB 0.975 41.782 40.800 0.010 0.000 1.152 181 D HN 0.594 nan 8.370 nan 0.000 0.507 182 T N 3.075 117.637 114.554 0.013 0.000 3.051 182 T HA -0.095 4.260 4.350 0.008 0.000 0.269 182 T C 1.530 176.243 174.700 0.022 0.000 1.127 182 T CA 0.889 62.998 62.100 0.016 0.000 1.107 182 T CB -0.100 68.776 68.868 0.013 0.000 0.898 182 T HN 0.382 nan 8.240 nan 0.000 0.517 183 K N 0.211 120.622 120.400 0.020 0.000 2.589 183 K HA -0.012 4.313 4.320 0.008 0.000 0.195 183 K C 1.547 178.161 176.600 0.023 0.000 1.040 183 K CA 0.865 57.166 56.287 0.024 0.000 0.950 183 K CB 0.123 32.634 32.500 0.018 0.000 0.781 183 K HN 0.322 nan 8.250 nan 0.000 0.486 184 K N -0.209 120.201 120.400 0.017 0.000 2.438 184 K HA 0.202 4.527 4.320 0.008 0.000 0.206 184 K C -0.362 176.237 176.600 -0.002 0.000 1.081 184 K CA -0.136 56.153 56.287 0.004 0.000 1.053 184 K CB 0.894 33.395 32.500 0.001 0.000 0.908 184 K HN -0.042 nan 8.250 nan 0.000 0.556 185 L N 2.903 124.135 121.223 0.015 0.000 2.312 185 L HA 0.255 4.600 4.340 0.008 0.000 0.287 185 L C -0.101 176.784 176.870 0.025 0.000 1.091 185 L CA -0.269 54.577 54.840 0.010 0.000 0.846 185 L CB 0.376 42.444 42.059 0.014 0.000 1.219 185 L HN 0.075 nan 8.230 nan 0.000 0.439 186 L N 5.342 126.540 121.223 -0.043 0.000 2.437 186 L HA 0.108 4.453 4.340 0.008 0.000 0.243 186 L C 0.641 177.470 176.870 -0.070 0.000 1.346 186 L CA -0.388 54.378 54.840 -0.124 0.000 1.233 186 L CB -0.398 41.485 42.059 -0.293 0.000 1.436 186 L HN 0.458 nan 8.230 nan 0.000 0.416 187 V N -1.256 118.679 119.914 0.034 0.000 3.336 187 V HA 0.337 4.462 4.120 0.008 0.000 0.304 187 V C 0.890 176.959 176.094 -0.043 0.000 1.073 187 V CA -1.125 61.162 62.300 -0.021 0.000 1.074 187 V CB 0.816 32.633 31.823 -0.010 0.000 1.161 187 V HN 0.647 nan 8.190 nan 0.000 0.460 188 R N 0.864 121.282 120.500 -0.136 0.000 2.538 188 R HA 0.410 4.755 4.340 0.008 0.000 0.273 188 R C 0.275 176.419 176.300 -0.261 0.000 0.967 188 R CA 1.393 57.331 56.100 -0.270 0.000 1.101 188 R CB -0.671 29.517 30.300 -0.188 0.000 0.908 188 R HN 1.735 nan 8.270 nan 0.000 0.411 189 G N 2.300 110.774 108.800 -0.543 0.000 2.368 189 G HA2 0.149 4.114 3.960 0.008 0.000 0.302 189 G HA3 0.149 4.114 3.960 0.008 0.000 0.302 189 G C -2.136 172.637 174.900 -0.212 0.000 1.329 189 G CA -0.727 44.181 45.100 -0.320 0.000 0.935 189 G HN 0.595 nan 8.290 nan 0.000 0.590 190 L N 0.189 121.409 121.223 -0.005 0.000 2.307 190 L HA 0.866 5.211 4.340 0.008 0.000 0.282 190 L C -1.068 175.663 176.870 -0.231 0.000 1.051 190 L CA -1.023 53.903 54.840 0.142 0.000 0.804 190 L CB 0.724 42.919 42.059 0.228 0.000 1.197 190 L HN 0.553 nan 8.230 nan 0.000 0.431 191 Y N 4.016 124.367 120.300 0.085 0.000 2.462 191 Y HA 0.601 5.155 4.550 0.007 0.000 0.346 191 Y C -0.153 175.748 175.900 0.001 0.000 0.976 191 Y CA -0.750 57.357 58.100 0.013 0.000 1.044 191 Y CB 1.727 40.164 38.460 -0.039 0.000 1.230 191 Y HN 0.494 nan 8.280 nan 0.000 0.455 192 R N 3.603 124.123 120.500 0.033 0.000 2.387 192 R HA 0.629 4.973 4.340 0.008 0.000 0.314 192 R C -1.617 174.574 176.300 -0.182 0.000 0.958 192 R CA -0.494 55.487 56.100 -0.199 0.000 0.846 192 R CB 0.755 30.837 30.300 -0.362 0.000 1.147 192 R HN 0.765 nan 8.270 nan 0.000 0.447 193 I N 2.841 123.270 120.570 -0.235 0.000 2.336 193 I HA 0.201 4.376 4.170 0.008 0.000 0.292 193 I C -0.172 175.756 176.117 -0.316 0.000 0.991 193 I CA -0.427 60.688 61.300 -0.307 0.000 1.227 193 I CB 2.045 39.806 38.000 -0.400 0.000 1.366 193 I HN 0.500 nan 8.210 nan 0.000 0.466 194 S N 6.397 121.952 115.700 -0.242 0.000 2.420 194 S HA 0.473 4.947 4.470 0.008 0.000 0.313 194 S C -0.493 173.976 174.600 -0.218 0.000 1.079 194 S CA -0.469 57.704 58.200 -0.045 0.000 1.104 194 S CB 0.112 63.387 63.200 0.125 0.000 0.969 194 S HN 0.237 nan 8.310 nan 0.000 0.471 195 F N 2.426 122.457 119.950 0.135 0.000 2.390 195 F HA 0.501 5.033 4.527 0.009 0.000 0.361 195 F C 1.077 176.911 175.800 0.056 0.000 1.124 195 F CA -0.183 57.859 58.000 0.070 0.000 1.149 195 F CB 1.160 40.168 39.000 0.013 0.000 1.160 195 F HN 0.460 nan 8.300 nan 0.000 0.501 196 T N 0.816 115.514 114.554 0.240 0.000 2.572 196 T HA 0.681 5.035 4.350 0.008 0.000 0.274 196 T C -0.663 174.182 174.700 0.242 0.000 0.949 196 T CA -0.246 61.949 62.100 0.157 0.000 1.126 196 T CB 1.307 70.213 68.868 0.064 0.000 1.478 196 T HN 0.570 nan 8.240 nan 0.000 0.492 197 T N -0.664 113.966 114.554 0.127 0.000 2.906 197 T HA 0.469 4.823 4.350 0.008 0.000 0.295 197 T C 0.318 175.098 174.700 0.134 0.000 1.061 197 T CA -0.577 61.643 62.100 0.201 0.000 1.000 197 T CB 1.291 70.148 68.868 -0.018 0.000 1.103 197 T HN 0.607 nan 8.240 nan 0.000 0.486 198 Y N 2.447 122.856 120.300 0.182 0.000 2.145 198 Y HA 0.198 4.752 4.550 0.007 0.000 0.286 198 Y C 1.125 176.963 175.900 -0.103 0.000 1.145 198 Y CA 1.233 59.389 58.100 0.094 0.000 1.148 198 Y CB 0.032 38.589 38.460 0.162 0.000 0.981 198 Y HN 0.683 nan 8.280 nan 0.000 0.507 199 K N 1.924 122.270 120.400 -0.089 0.000 2.234 199 K HA 0.228 4.552 4.320 0.008 0.000 0.282 199 K C -2.652 173.808 176.600 -0.233 0.000 1.039 199 K CA -2.265 53.899 56.287 -0.206 0.000 0.928 199 K CB 0.765 33.237 32.500 -0.046 0.000 1.039 199 K HN -0.002 nan 8.250 nan 0.000 0.470 200 P HA 0.159 nan 4.420 nan 0.000 0.274 200 P C -0.116 177.087 177.300 -0.163 0.000 1.231 200 P CA 0.111 63.081 63.100 -0.218 0.000 0.790 200 P CB 0.931 32.505 31.700 -0.210 0.000 0.951 201 G N 1.060 109.771 108.800 -0.149 0.000 2.584 201 G HA2 -0.159 3.806 3.960 0.008 0.000 0.229 201 G HA3 -0.159 3.806 3.960 0.008 0.000 0.229 201 G C -0.880 173.944 174.900 -0.127 0.000 1.320 201 G CA -0.701 44.326 45.100 -0.122 0.000 0.891 201 G HN 0.515 nan 8.290 nan 0.000 0.573 202 E N -0.367 119.770 120.200 -0.105 0.000 2.376 202 E HA 0.464 4.819 4.350 0.008 0.000 0.266 202 E C 0.134 176.659 176.600 -0.125 0.000 1.009 202 E CA 0.026 56.363 56.400 -0.105 0.000 0.902 202 E CB 1.603 31.259 29.700 -0.073 0.000 0.972 202 E HN 0.619 nan 8.360 nan 0.000 0.439 203 V N 2.948 122.761 119.914 -0.169 0.000 3.130 203 V HA 0.447 4.572 4.120 0.008 0.000 0.310 203 V C -0.603 175.373 176.094 -0.196 0.000 1.158 203 V CA -0.789 61.387 62.300 -0.206 0.000 1.029 203 V CB 2.758 34.357 31.823 -0.373 0.000 1.057 203 V HN 0.551 nan 8.190 nan 0.000 0.436 204 K N 1.344 121.676 120.400 -0.114 0.000 2.513 204 K HA 0.734 5.059 4.320 0.008 0.000 0.251 204 K C -0.637 176.010 176.600 0.079 0.000 0.939 204 K CA 0.211 56.448 56.287 -0.085 0.000 0.793 204 K CB 1.946 34.439 32.500 -0.012 0.000 1.241 204 K HN 1.241 nan 8.250 nan 0.000 0.431 205 G N 1.176 109.939 108.800 -0.062 0.000 2.345 205 G HA2 0.065 4.030 3.960 0.008 0.000 0.310 205 G HA3 0.065 4.030 3.960 0.008 0.000 0.310 205 G C -1.176 173.866 174.900 0.237 0.000 1.476 205 G CA -0.519 44.710 45.100 0.214 0.000 0.978 205 G HN 0.663 nan 8.290 nan 0.000 0.656 206 S N -0.901 115.056 115.700 0.429 0.000 2.632 206 S HA 0.907 5.381 4.470 0.008 0.000 0.267 206 S C -0.235 174.595 174.600 0.383 0.000 1.276 206 S CA 0.249 58.724 58.200 0.458 0.000 0.998 206 S CB 1.194 64.661 63.200 0.444 0.000 0.953 206 S HN 2.007 nan 8.310 nan 0.000 0.547 207 F N -1.413 118.634 119.950 0.162 0.000 2.654 207 F HA 0.753 5.285 4.527 0.009 0.000 0.308 207 F C -1.424 174.230 175.800 -0.243 0.000 1.108 207 F CA -1.391 56.581 58.000 -0.048 0.000 0.957 207 F CB 1.261 40.246 39.000 -0.026 0.000 1.309 207 F HN 0.586 nan 8.300 nan 0.000 0.446 208 V N 2.627 122.446 119.914 -0.157 0.000 2.487 208 V HA 0.900 5.024 4.120 0.008 0.000 0.298 208 V C -0.797 175.130 176.094 -0.278 0.000 1.028 208 V CA -0.232 61.739 62.300 -0.549 0.000 0.860 208 V CB 1.022 32.338 31.823 -0.845 0.000 0.991 208 V HN 1.386 nan 8.190 nan 0.000 0.427 209 A N 4.900 127.512 122.820 -0.347 0.000 2.324 209 A HA 0.909 5.234 4.320 0.008 0.000 0.330 209 A C -0.140 177.297 177.584 -0.246 0.000 1.165 209 A CA -0.454 51.334 52.037 -0.415 0.000 0.813 209 A CB 1.517 19.825 19.000 -1.153 0.000 1.197 209 A HN 0.938 nan 8.150 nan 0.000 0.484 210 S N 0.196 115.843 115.700 -0.088 0.000 2.521 210 S HA 0.641 5.116 4.470 0.008 0.000 0.295 210 S C -0.893 173.747 174.600 0.065 0.000 1.098 210 S CA -0.482 57.711 58.200 -0.012 0.000 0.999 210 S CB 1.698 64.893 63.200 -0.009 0.000 1.034 210 S HN 0.662 nan 8.310 nan 0.000 0.483 211 V N 1.958 121.892 119.914 0.033 0.000 2.531 211 V HA 0.836 4.961 4.120 0.008 0.000 0.301 211 V C 0.347 176.351 176.094 -0.150 0.000 1.034 211 V CA -0.516 61.770 62.300 -0.024 0.000 0.865 211 V CB 1.832 33.677 31.823 0.036 0.000 0.995 211 V HN 0.975 nan 8.190 nan 0.000 0.424 212 G N 4.041 112.593 108.800 -0.413 0.000 2.542 212 G HA2 0.782 4.747 3.960 0.008 0.000 0.311 212 G HA3 0.782 4.747 3.960 0.008 0.000 0.311 212 G C -1.482 172.891 174.900 -0.878 0.000 1.298 212 G CA -0.617 44.039 45.100 -0.740 0.000 0.973 212 G HN 0.581 nan 8.290 nan 0.000 0.487 213 L N 1.735 122.728 121.223 -0.383 0.000 2.381 213 L HA 0.353 4.698 4.340 0.008 0.000 0.274 213 L C -0.495 176.473 176.870 0.164 0.000 0.988 213 L CA -0.939 53.818 54.840 -0.139 0.000 0.824 213 L CB 2.417 44.410 42.059 -0.110 0.000 1.263 213 L HN 0.353 nan 8.230 nan 0.000 0.410 214 L N 4.515 125.915 121.223 0.294 0.000 2.415 214 L HA 0.404 4.749 4.340 0.008 0.000 0.269 214 L C -1.140 175.815 176.870 0.142 0.000 1.244 214 L CA 0.654 55.645 54.840 0.252 0.000 1.113 214 L CB -0.950 41.244 42.059 0.224 0.000 1.352 214 L HN 0.431 nan 8.230 nan 0.000 0.433 215 F N 3.780 123.609 119.950 -0.201 0.000 2.690 215 F HA 0.425 4.957 4.527 0.007 0.000 0.311 215 F C -2.479 173.045 175.800 -0.460 0.000 1.111 215 F CA -1.540 56.306 58.000 -0.256 0.000 1.003 215 F CB 1.393 40.293 39.000 -0.167 0.000 1.283 215 F HN 0.143 nan 8.300 nan 0.000 0.442 216 P HA 0.164 nan 4.420 nan 0.000 0.261 216 P C -2.610 174.529 177.300 -0.269 0.000 1.183 216 P CA -0.454 62.226 63.100 -0.699 0.000 0.761 216 P CB 0.122 31.518 31.700 -0.506 0.000 0.785 217 P HA 0.201 nan 4.420 nan 0.000 0.278 217 P C 0.519 177.834 177.300 0.025 0.000 1.266 217 P CA -0.018 63.043 63.100 -0.065 0.000 0.807 217 P CB 0.559 32.218 31.700 -0.068 0.000 1.094 218 G N 0.230 109.068 108.800 0.064 0.000 2.221 218 G HA2 -0.233 3.732 3.960 0.008 0.000 0.265 218 G HA3 -0.233 3.732 3.960 0.008 0.000 0.265 218 G C -0.210 174.739 174.900 0.082 0.000 1.041 218 G CA -0.111 45.034 45.100 0.076 0.000 0.807 218 G HN 0.466 nan 8.290 nan 0.000 0.502 219 I N 1.000 121.630 120.570 0.100 0.000 2.388 219 I HA 0.255 4.430 4.170 0.008 0.000 0.281 219 I C -2.150 174.030 176.117 0.106 0.000 1.046 219 I CA -2.440 58.922 61.300 0.104 0.000 1.187 219 I CB 1.700 39.774 38.000 0.125 0.000 1.351 219 I HN -0.170 nan 8.210 nan 0.000 0.472 220 P HA 0.006 nan 4.420 nan 0.000 0.261 220 P C 1.038 178.393 177.300 0.090 0.000 1.183 220 P CA 0.868 64.018 63.100 0.083 0.000 0.761 220 P CB 0.559 32.298 31.700 0.066 0.000 0.785 221 G N 1.653 110.517 108.800 0.107 0.000 2.205 221 G HA2 -0.287 3.677 3.960 0.008 0.000 0.261 221 G HA3 -0.287 3.677 3.960 0.008 0.000 0.261 221 G C 0.679 175.647 174.900 0.112 0.000 0.980 221 G CA 0.336 45.509 45.100 0.122 0.000 0.632 221 G HN 0.437 nan 8.290 nan 0.000 0.533 222 V N 0.044 120.018 119.914 0.100 0.000 3.090 222 V HA 0.274 4.399 4.120 0.008 0.000 0.237 222 V C 1.602 177.703 176.094 0.013 0.000 1.209 222 V CA 1.310 63.661 62.300 0.085 0.000 1.209 222 V CB 0.544 32.472 31.823 0.174 0.000 0.971 222 V HN 0.331 nan 8.190 nan 0.000 0.477 223 S N 2.002 117.770 115.700 0.113 0.000 2.580 223 S HA 0.383 4.858 4.470 0.008 0.000 0.274 223 S C -2.383 172.192 174.600 -0.043 0.000 1.329 223 S CA -0.605 57.645 58.200 0.084 0.000 1.036 223 S CB 0.887 64.187 63.200 0.167 0.000 0.919 223 S HN 0.226 nan 8.310 nan 0.000 0.515 224 P HA 0.267 nan 4.420 nan 0.000 0.269 224 P C -0.966 176.360 177.300 0.043 0.000 1.215 224 P CA -0.131 62.907 63.100 -0.105 0.000 0.780 224 P CB 0.375 31.983 31.700 -0.154 0.000 0.898 225 L N 2.433 123.734 121.223 0.131 0.000 2.354 225 L HA 0.598 4.942 4.340 0.008 0.000 0.269 225 L C -0.072 176.905 176.870 0.178 0.000 1.005 225 L CA -0.763 54.180 54.840 0.170 0.000 0.819 225 L CB 1.602 43.795 42.059 0.224 0.000 1.311 225 L HN 0.217 nan 8.230 nan 0.000 0.423 226 I N 1.536 122.201 120.570 0.159 0.000 2.582 226 I HA 0.521 4.695 4.170 0.008 0.000 0.292 226 I C -0.954 175.286 176.117 0.205 0.000 1.066 226 I CA -0.594 60.803 61.300 0.162 0.000 1.053 226 I CB 2.112 40.165 38.000 0.089 0.000 1.241 226 I HN 0.551 nan 8.210 nan 0.000 0.421 227 H N 2.707 121.860 119.070 0.137 0.000 3.068 227 H HA 0.196 4.756 4.556 0.008 0.000 0.342 227 H C -0.037 175.399 175.328 0.179 0.000 1.284 227 H CA -0.175 55.947 56.048 0.123 0.000 1.181 227 H CB 2.508 32.331 29.762 0.103 0.000 1.898 227 H HN 0.640 nan 8.280 nan 0.000 0.540 228 S N 1.674 117.517 115.700 0.239 0.000 2.470 228 S HA -0.023 4.452 4.470 0.008 0.000 0.225 228 S C 0.688 175.588 174.600 0.500 0.000 1.006 228 S CA 0.026 58.392 58.200 0.276 0.000 0.934 228 S CB 0.241 63.447 63.200 0.009 0.000 0.778 228 S HN 0.540 nan 8.310 nan 0.000 0.517 229 N N 2.031 121.085 118.700 0.590 0.000 2.444 229 N HA 0.289 5.034 4.740 0.008 0.000 0.262 229 N C -2.493 172.998 175.510 -0.031 0.000 0.974 229 N CA -1.916 51.270 53.050 0.227 0.000 0.933 229 N CB 2.023 40.584 38.487 0.123 0.000 1.137 229 N HN -0.066 nan 8.380 nan 0.000 0.498 230 P HA -0.038 nan 4.420 nan 0.000 0.217 230 P C 0.570 177.702 177.300 -0.280 0.000 1.150 230 P CA 1.147 63.969 63.100 -0.463 0.000 0.832 230 P CB 0.543 31.814 31.700 -0.714 0.000 0.787 231 E N -0.189 119.884 120.200 -0.211 0.000 2.051 231 E HA -0.219 4.136 4.350 0.008 0.000 0.192 231 E C 2.058 178.540 176.600 -0.198 0.000 0.991 231 E CA 1.281 57.577 56.400 -0.174 0.000 0.799 231 E CB -0.817 28.811 29.700 -0.121 0.000 0.748 231 E HN 0.224 nan 8.360 nan 0.000 0.449 232 E N 0.328 120.372 120.200 -0.260 0.000 2.077 232 E HA -0.170 4.185 4.350 0.008 0.000 0.193 232 E C 1.846 178.249 176.600 -0.328 0.000 0.989 232 E CA 0.659 56.842 56.400 -0.362 0.000 0.800 232 E CB -0.308 28.977 29.700 -0.690 0.000 0.746 232 E HN 0.208 nan 8.360 nan 0.000 0.452 233 L N 0.900 121.949 121.223 -0.290 0.000 2.079 233 L HA -0.189 4.156 4.340 0.008 0.000 0.210 233 L C 2.427 179.209 176.870 -0.148 0.000 1.081 233 L CA 2.284 57.054 54.840 -0.116 0.000 0.752 233 L CB -0.773 41.282 42.059 -0.007 0.000 0.896 233 L HN 0.330 nan 8.230 nan 0.000 0.433 234 Q N -0.431 119.251 119.800 -0.197 0.000 2.046 234 Q HA -0.284 4.061 4.340 0.008 0.000 0.200 234 Q C 2.380 178.266 176.000 -0.189 0.000 0.975 234 Q CA 2.065 57.731 55.803 -0.228 0.000 0.836 234 Q CB -0.249 28.361 28.738 -0.214 0.000 0.896 234 Q HN 0.558 nan 8.270 nan 0.000 0.428 235 K N -0.088 120.220 120.400 -0.153 0.000 2.044 235 K HA -0.258 4.066 4.320 0.008 0.000 0.210 235 K C 2.086 178.630 176.600 -0.094 0.000 1.049 235 K CA 2.090 58.308 56.287 -0.115 0.000 0.927 235 K CB -0.046 32.393 32.500 -0.102 0.000 0.713 235 K HN 0.375 nan 8.250 nan 0.000 0.443 236 Q N -0.490 119.259 119.800 -0.085 0.000 2.083 236 Q HA -0.083 4.262 4.340 0.008 0.000 0.198 236 Q C 2.171 178.143 176.000 -0.047 0.000 0.969 236 Q CA 1.253 57.032 55.803 -0.039 0.000 0.838 236 Q CB -0.099 28.641 28.738 0.003 0.000 0.900 236 Q HN 0.428 nan 8.270 nan 0.000 0.436 237 A N 0.926 123.681 122.820 -0.109 0.000 1.930 237 A HA -0.150 4.174 4.320 0.008 0.000 0.217 237 A C 2.031 179.508 177.584 -0.178 0.000 1.175 237 A CA 0.982 52.911 52.037 -0.181 0.000 0.627 237 A CB -0.532 18.168 19.000 -0.500 0.000 0.815 237 A HN 0.268 nan 8.150 nan 0.000 0.443 238 I N -0.357 120.107 120.570 -0.178 0.000 2.133 238 I HA -0.269 3.906 4.170 0.008 0.000 0.238 238 I C 3.021 179.096 176.117 -0.069 0.000 1.074 238 I CA 1.089 62.309 61.300 -0.133 0.000 1.342 238 I CB -0.387 37.536 38.000 -0.128 0.000 1.053 238 I HN 0.348 nan 8.210 nan 0.000 0.404 239 A N 0.726 123.514 122.820 -0.053 0.000 1.917 239 A HA -0.254 4.071 4.320 0.008 0.000 0.219 239 A C 2.503 180.086 177.584 -0.003 0.000 1.182 239 A CA 2.147 54.170 52.037 -0.023 0.000 0.633 239 A CB -0.946 18.045 19.000 -0.016 0.000 0.819 239 A HN 0.480 nan 8.150 nan 0.000 0.448 240 A N -0.590 122.233 122.820 0.006 0.000 1.902 240 A HA -0.174 4.151 4.320 0.008 0.000 0.217 240 A C 1.976 179.585 177.584 0.041 0.000 1.181 240 A CA 1.616 53.675 52.037 0.036 0.000 0.623 240 A CB -0.474 18.564 19.000 0.064 0.000 0.818 240 A HN 0.621 nan 8.150 nan 0.000 0.443 241 E N -0.989 119.229 120.200 0.030 0.000 2.208 241 E HA -0.160 4.194 4.350 0.008 0.000 0.193 241 E C 1.981 178.594 176.600 0.022 0.000 0.988 241 E CA 0.992 57.415 56.400 0.038 0.000 0.828 241 E CB -0.024 29.696 29.700 0.034 0.000 0.763 241 E HN 0.665 nan 8.360 nan 0.000 0.478 242 E N 0.667 120.871 120.200 0.006 0.000 2.051 242 E HA -0.152 4.202 4.350 0.008 0.000 0.192 242 E C 2.037 178.645 176.600 0.014 0.000 0.991 242 E CA 1.195 57.597 56.400 0.004 0.000 0.799 242 E CB -0.205 29.491 29.700 -0.006 0.000 0.748 242 E HN 0.033 nan 8.360 nan 0.000 0.449 243 S N -0.537 115.174 115.700 0.018 0.000 2.370 243 S HA -0.183 4.292 4.470 0.008 0.000 0.226 243 S C 1.926 176.544 174.600 0.031 0.000 1.033 243 S CA 1.339 59.554 58.200 0.025 0.000 1.011 243 S CB -0.389 62.829 63.200 0.030 0.000 0.852 243 S HN 0.306 nan 8.310 nan 0.000 0.457 244 L N 1.454 122.700 121.223 0.037 0.000 2.017 244 L HA 0.029 4.374 4.340 0.008 0.000 0.208 244 L C 2.297 179.188 176.870 0.034 0.000 1.073 244 L CA 1.988 56.853 54.840 0.042 0.000 0.745 244 L CB -0.851 41.240 42.059 0.054 0.000 0.894 244 L HN 0.220 nan 8.230 nan 0.000 0.432 245 K N -0.344 120.074 120.400 0.029 0.000 2.015 245 K HA -0.290 4.035 4.320 0.008 0.000 0.216 245 K C 2.238 178.851 176.600 0.020 0.000 1.052 245 K CA 2.341 58.641 56.287 0.023 0.000 0.937 245 K CB -0.322 32.188 32.500 0.016 0.000 0.719 245 K HN 0.267 nan 8.250 nan 0.000 0.446 246 K N 0.357 120.768 120.400 0.018 0.000 1.987 246 K HA -0.206 4.119 4.320 0.008 0.000 0.216 246 K C 2.077 178.688 176.600 0.019 0.000 1.051 246 K CA 1.684 57.981 56.287 0.016 0.000 0.942 246 K CB -0.296 32.213 32.500 0.015 0.000 0.722 246 K HN 0.210 nan 8.250 nan 0.000 0.444 247 A N 0.607 123.441 122.820 0.023 0.000 2.093 247 A HA -0.175 4.149 4.320 0.008 0.000 0.222 247 A C 2.073 179.672 177.584 0.024 0.000 1.162 247 A CA 2.059 54.111 52.037 0.025 0.000 0.655 247 A CB -0.680 18.337 19.000 0.030 0.000 0.805 247 A HN 0.535 nan 8.150 nan 0.000 0.461 248 A N -1.294 121.541 122.820 0.024 0.000 2.251 248 A HA 0.427 4.752 4.320 0.008 0.000 0.209 248 A C 1.405 179.001 177.584 0.019 0.000 1.187 248 A CA 1.009 53.060 52.037 0.023 0.000 0.823 248 A CB -0.121 18.894 19.000 0.025 0.000 0.846 248 A HN 0.475 nan 8.150 nan 0.000 0.486 249 S N -1.751 113.959 115.700 0.017 0.000 3.728 249 S HA 0.773 5.248 4.470 0.008 0.000 0.253 249 S C 0.090 174.699 174.600 0.014 0.000 1.032 249 S CA 0.128 58.336 58.200 0.014 0.000 1.323 249 S CB 0.434 63.642 63.200 0.012 0.000 1.223 249 S HN 0.897 nan 8.310 nan 0.000 0.728 250 D N 0.000 120.407 120.400 0.012 0.000 6.856 250 D HA 0.000 4.645 4.640 0.008 0.000 0.175 250 D CA 0.000 nan 54.000 nan 0.000 0.868 250 D CB 0.000 nan 40.800 nan 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683