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 1h71_1_P DATA FIRST_RESID 3 DATA SEQUENCE GTSSAFTQID NFSHFYDRGD HLVNGKPSFT VDQVADQLTR SGASWHDLNN DATA SEQUENCE DGVINLTYTF LTAPPVGYAS RGLGTFSQFS ALQKEQAKLS LESWADVAKV DATA SEQUENCE TFTEGPAARG DDGHQTFANF SASNGGAAFA YLPNSSRKGE SWYLINKDYQ DATA SEQUENCE VNKTPGEGNY GRQTLTHEIG HTLGLSHPGD YXXXXXNPTY RDAVYAEDTR DATA SEQUENCE AYSVMSYWSE KNTGQVFTKT GEGAYASAPL LDDIAAVQKL YGANLETRAD DATA SEQUENCE DTVYGFNSTA DRDFYSATSS TDKLIFSVWD GGGNDTLDFS GFSQNQKINL DATA SEQUENCE TAGSFSDVGG MTGNVSIAQG VTIENAIGGS GNDLLIGNDA ANVLKGGAGN DATA SEQUENCE DIIYGGGGAD VLWGGTGSDT FVFGAVSDST PKAADIIKDF QSGFDKIDLT DATA SEQUENCE AITKLGGLNF VDAFTGHAGD AIVSYHQASN AGSLQVDFSG QGVADFLVTT DATA SEQUENCE VGQVATYDIV A 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 3 G C 0.000 174.924 174.900 0.040 0.000 0.946 3 G CA 0.000 45.124 45.100 0.039 0.000 0.502 4 T N 0.581 115.182 114.554 0.077 0.000 2.883 4 T HA 0.678 5.036 4.350 0.014 0.000 0.301 4 T C 0.573 175.356 174.700 0.139 0.000 1.158 4 T CA 0.178 62.338 62.100 0.100 0.000 1.007 4 T CB 1.760 70.731 68.868 0.172 0.000 1.186 4 T HN 0.713 nan 8.240 nan 0.000 0.499 5 S N 0.753 116.549 115.700 0.160 0.000 2.617 5 S HA 0.180 4.658 4.470 0.014 0.000 0.259 5 S C 1.771 176.473 174.600 0.170 0.000 1.301 5 S CA 0.155 58.447 58.200 0.154 0.000 0.984 5 S CB 0.528 63.827 63.200 0.165 0.000 0.954 5 S HN 0.852 nan 8.310 nan 0.000 0.572 6 S N 0.777 116.551 115.700 0.125 0.000 2.383 6 S HA -0.047 4.431 4.470 0.014 0.000 0.227 6 S C 2.044 176.704 174.600 0.101 0.000 1.026 6 S CA 0.639 58.898 58.200 0.098 0.000 0.981 6 S CB -1.325 61.915 63.200 0.067 0.000 0.818 6 S HN 1.093 nan 8.310 nan 0.000 0.472 7 A N 1.615 124.508 122.820 0.122 0.000 1.865 7 A HA -0.012 4.316 4.320 0.014 0.000 0.217 7 A C 2.014 179.684 177.584 0.145 0.000 1.191 7 A CA 1.626 53.733 52.037 0.117 0.000 0.623 7 A CB -1.238 17.843 19.000 0.136 0.000 0.826 7 A HN 0.605 nan 8.150 nan 0.000 0.444 8 F N 1.028 121.031 119.950 0.088 0.000 2.171 8 F HA -0.142 4.392 4.527 0.012 0.000 0.300 8 F C 2.465 178.302 175.800 0.062 0.000 1.090 8 F CA 2.123 60.178 58.000 0.091 0.000 1.293 8 F CB -0.350 38.719 39.000 0.114 0.000 1.013 8 F HN 0.204 nan 8.300 nan 0.000 0.486 9 T N 0.225 114.813 114.554 0.055 0.000 2.788 9 T HA -0.230 4.128 4.350 0.014 0.000 0.268 9 T C 1.782 176.421 174.700 -0.102 0.000 1.044 9 T CA 1.755 63.830 62.100 -0.042 0.000 1.139 9 T CB -0.258 68.653 68.868 0.073 0.000 0.867 9 T HN 0.425 nan 8.240 nan 0.000 0.454 10 Q N -0.011 119.752 119.800 -0.061 0.000 2.050 10 Q HA -0.041 4.307 4.340 0.014 0.000 0.202 10 Q C 2.347 178.301 176.000 -0.076 0.000 0.980 10 Q CA 1.043 56.818 55.803 -0.047 0.000 0.840 10 Q CB -0.177 28.541 28.738 -0.033 0.000 0.898 10 Q HN 0.383 nan 8.270 nan 0.000 0.424 11 I N 1.149 121.621 120.570 -0.164 0.000 2.127 11 I HA -0.273 3.905 4.170 0.014 0.000 0.241 11 I C 2.005 177.944 176.117 -0.297 0.000 1.075 11 I CA 1.693 62.862 61.300 -0.219 0.000 1.334 11 I CB -1.067 36.726 38.000 -0.345 0.000 1.040 11 I HN 0.268 nan 8.210 nan 0.000 0.405 12 D N 0.885 120.964 120.400 -0.535 0.000 2.117 12 D HA -0.192 4.456 4.640 0.014 0.000 0.197 12 D C 1.845 178.103 176.300 -0.070 0.000 0.987 12 D CA 1.331 55.088 54.000 -0.405 0.000 0.829 12 D CB 0.010 40.472 40.800 -0.563 0.000 0.961 12 D HN 0.170 nan 8.370 nan 0.000 0.460 13 N N -0.518 118.166 118.700 -0.026 0.000 2.120 13 N HA -0.162 4.586 4.740 0.014 0.000 0.188 13 N C 1.563 177.165 175.510 0.153 0.000 1.024 13 N CA 0.604 53.708 53.050 0.090 0.000 0.852 13 N CB -0.620 37.922 38.487 0.092 0.000 1.003 13 N HN 0.263 nan 8.380 nan 0.000 0.424 14 F N 1.899 121.837 119.950 -0.020 0.000 2.186 14 F HA -0.135 4.402 4.527 0.018 0.000 0.299 14 F C 2.538 178.366 175.800 0.048 0.000 1.090 14 F CA 1.407 59.404 58.000 -0.004 0.000 1.307 14 F CB -0.596 38.364 39.000 -0.067 0.000 1.019 14 F HN 0.068 nan 8.300 nan 0.000 0.489 15 S N -1.387 114.219 115.700 -0.157 0.000 2.419 15 S HA -0.241 4.237 4.470 0.014 0.000 0.233 15 S C 1.573 175.940 174.600 -0.389 0.000 1.016 15 S CA 1.702 59.717 58.200 -0.309 0.000 0.974 15 S CB -0.979 62.027 63.200 -0.323 0.000 0.786 15 S HN 0.659 nan 8.310 nan 0.000 0.492 16 H N -1.322 117.705 119.070 -0.072 0.000 2.622 16 H HA 0.358 4.923 4.556 0.014 0.000 0.269 16 H C 1.189 176.481 175.328 -0.061 0.000 0.977 16 H CA 0.174 56.198 56.048 -0.041 0.000 1.179 16 H CB -0.039 29.695 29.762 -0.046 0.000 1.458 16 H HN 0.448 nan 8.280 nan 0.000 0.531 17 F N 0.272 120.108 119.950 -0.191 0.000 2.161 17 F HA -0.258 4.280 4.527 0.019 0.000 0.300 17 F C 0.507 176.039 175.800 -0.446 0.000 1.089 17 F CA 1.419 59.203 58.000 -0.360 0.000 1.282 17 F CB 0.068 38.735 39.000 -0.555 0.000 1.010 17 F HN 0.153 nan 8.300 nan 0.000 0.485 18 Y N 0.079 120.430 120.300 0.085 0.000 2.708 18 Y HA 0.212 4.769 4.550 0.012 0.000 0.287 18 Y C 0.166 176.160 175.900 0.156 0.000 1.145 18 Y CA -1.235 56.928 58.100 0.104 0.000 1.249 18 Y CB -0.800 37.782 38.460 0.203 0.000 1.152 18 Y HN -0.199 nan 8.280 nan 0.000 0.532 19 D N 1.399 121.920 120.400 0.201 0.000 2.449 19 D HA 0.149 4.797 4.640 0.014 0.000 0.236 19 D C 0.215 176.699 176.300 0.307 0.000 1.149 19 D CA 0.565 54.708 54.000 0.238 0.000 0.878 19 D CB 0.676 41.594 40.800 0.197 0.000 1.198 19 D HN 0.260 nan 8.370 nan 0.000 0.446 20 R N -0.222 120.440 120.500 0.271 0.000 2.837 20 R HA 0.602 4.950 4.340 0.014 0.000 0.271 20 R C 0.707 177.089 176.300 0.138 0.000 0.993 20 R CA -0.677 55.553 56.100 0.217 0.000 0.931 20 R CB 2.086 32.508 30.300 0.203 0.000 1.206 20 R HN 0.547 nan 8.270 nan 0.000 0.474 21 G N 0.969 109.795 108.800 0.044 0.000 2.194 21 G HA2 -0.246 3.722 3.960 0.014 0.000 0.236 21 G HA3 -0.246 3.722 3.960 0.014 0.000 0.236 21 G C -0.030 174.887 174.900 0.029 0.000 0.987 21 G CA 0.443 45.567 45.100 0.039 0.000 0.635 21 G HN 0.750 nan 8.290 nan 0.000 0.520 22 D N -0.367 120.067 120.400 0.057 0.000 2.673 22 D HA 0.242 4.890 4.640 0.014 0.000 0.278 22 D C 0.372 176.771 176.300 0.166 0.000 1.393 22 D CA 0.421 54.486 54.000 0.108 0.000 0.805 22 D CB -0.558 40.324 40.800 0.137 0.000 1.110 22 D HN 0.841 nan 8.370 nan 0.000 0.476 23 H N -1.962 117.130 119.070 0.038 0.000 2.967 23 H HA 0.434 4.993 4.556 0.006 0.000 0.318 23 H C -1.406 173.938 175.328 0.027 0.000 1.375 23 H CA -0.943 55.117 56.048 0.019 0.000 1.132 23 H CB 0.366 30.125 29.762 -0.004 0.000 1.848 23 H HN -0.130 nan 8.280 nan 0.000 0.524 24 L N 0.844 122.110 121.223 0.072 0.000 2.375 24 L HA 0.533 4.881 4.340 0.014 0.000 0.268 24 L C -0.195 176.732 176.870 0.094 0.000 1.058 24 L CA -1.303 53.547 54.840 0.016 0.000 0.803 24 L CB 1.724 43.798 42.059 0.026 0.000 1.212 24 L HN 0.343 nan 8.230 nan 0.000 0.451 25 V N 1.770 121.708 119.914 0.041 0.000 2.357 25 V HA 0.221 4.349 4.120 0.014 0.000 0.281 25 V C 0.113 176.226 176.094 0.031 0.000 1.015 25 V CA -0.571 61.773 62.300 0.073 0.000 0.827 25 V CB 0.889 32.765 31.823 0.088 0.000 1.018 25 V HN 0.905 nan 8.190 nan 0.000 0.432 26 N N 3.836 122.551 118.700 0.025 0.000 2.721 26 N HA -0.212 4.537 4.740 0.014 0.000 0.249 26 N C 1.075 176.575 175.510 -0.017 0.000 1.072 26 N CA 1.936 54.989 53.050 0.006 0.000 0.710 26 N CB -0.960 37.536 38.487 0.015 0.000 0.993 26 N HN 1.568 nan 8.380 nan 0.000 0.547 27 G N -1.905 106.886 108.800 -0.016 0.000 2.194 27 G HA2 -0.298 3.670 3.960 0.014 0.000 0.236 27 G HA3 -0.298 3.670 3.960 0.014 0.000 0.236 27 G C -0.068 174.804 174.900 -0.046 0.000 0.987 27 G CA 0.485 45.567 45.100 -0.029 0.000 0.635 27 G HN 0.581 nan 8.290 nan 0.000 0.520 28 K N 1.689 122.052 120.400 -0.061 0.000 2.138 28 K HA 0.526 4.854 4.320 0.014 0.000 0.263 28 K C -2.613 173.945 176.600 -0.070 0.000 0.965 28 K CA -1.990 54.240 56.287 -0.095 0.000 0.868 28 K CB 2.454 34.854 32.500 -0.165 0.000 1.083 28 K HN 0.046 nan 8.250 nan 0.000 0.443 29 P HA -0.009 nan 4.420 nan 0.000 0.280 29 P C -0.572 176.705 177.300 -0.038 0.000 1.244 29 P CA -0.290 62.805 63.100 -0.008 0.000 0.784 29 P CB 1.268 33.045 31.700 0.128 0.000 0.913 30 S N 3.919 119.564 115.700 -0.092 0.000 2.505 30 S HA 0.331 4.809 4.470 0.014 0.000 0.276 30 S C -0.681 174.031 174.600 0.187 0.000 1.274 30 S CA -0.484 57.659 58.200 -0.095 0.000 1.053 30 S CB -0.760 62.138 63.200 -0.504 0.000 0.919 30 S HN 0.276 nan 8.310 nan 0.000 0.490 31 F N 2.921 122.836 119.950 -0.060 0.000 2.450 31 F HA 0.323 4.856 4.527 0.010 0.000 0.332 31 F C 1.450 177.201 175.800 -0.081 0.000 1.093 31 F CA -1.213 56.712 58.000 -0.125 0.000 1.003 31 F CB 1.990 40.779 39.000 -0.353 0.000 1.151 31 F HN 0.646 nan 8.300 nan 0.000 0.474 32 T N -0.775 113.814 114.554 0.059 0.000 2.726 32 T HA 0.087 4.445 4.350 0.014 0.000 0.294 32 T C 1.161 175.900 174.700 0.065 0.000 1.013 32 T CA -0.832 61.308 62.100 0.066 0.000 0.996 32 T CB 0.998 69.879 68.868 0.020 0.000 1.016 32 T HN 0.333 nan 8.240 nan 0.000 0.529 33 V N 1.110 121.084 119.914 0.101 0.000 2.332 33 V HA -0.152 3.976 4.120 0.014 0.000 0.248 33 V C 2.527 178.647 176.094 0.042 0.000 1.055 33 V CA 2.138 64.501 62.300 0.106 0.000 1.038 33 V CB -0.867 31.029 31.823 0.122 0.000 0.651 33 V HN 0.844 nan 8.190 nan 0.000 0.450 34 D N -0.548 119.858 120.400 0.010 0.000 2.178 34 D HA -0.152 4.497 4.640 0.014 0.000 0.202 34 D C 2.343 178.595 176.300 -0.079 0.000 0.974 34 D CA 1.030 55.015 54.000 -0.024 0.000 0.841 34 D CB -0.169 40.613 40.800 -0.030 0.000 0.953 34 D HN 0.524 nan 8.370 nan 0.000 0.478 35 Q N 0.123 119.836 119.800 -0.145 0.000 2.084 35 Q HA -0.086 4.262 4.340 0.014 0.000 0.202 35 Q C 2.354 178.239 176.000 -0.191 0.000 0.978 35 Q CA 0.796 56.421 55.803 -0.296 0.000 0.844 35 Q CB 0.119 28.480 28.738 -0.630 0.000 0.898 35 Q HN 0.141 nan 8.270 nan 0.000 0.426 36 V N 0.876 120.731 119.914 -0.099 0.000 2.343 36 V HA -0.275 3.853 4.120 0.014 0.000 0.247 36 V C 2.275 178.364 176.094 -0.009 0.000 1.051 36 V CA 1.710 63.969 62.300 -0.067 0.000 1.036 36 V CB -1.001 30.821 31.823 -0.002 0.000 0.654 36 V HN 0.396 nan 8.190 nan 0.000 0.451 37 A N 0.125 122.944 122.820 -0.002 0.000 1.917 37 A HA -0.292 4.036 4.320 0.014 0.000 0.219 37 A C 1.988 179.558 177.584 -0.023 0.000 1.182 37 A CA 2.260 54.298 52.037 0.001 0.000 0.633 37 A CB -0.621 18.377 19.000 -0.003 0.000 0.819 37 A HN 0.569 nan 8.150 nan 0.000 0.448 38 D N -1.201 119.171 120.400 -0.047 0.000 2.123 38 D HA -0.115 4.533 4.640 0.014 0.000 0.200 38 D C 2.084 178.368 176.300 -0.027 0.000 0.976 38 D CA 1.622 55.592 54.000 -0.050 0.000 0.831 38 D CB -0.408 40.348 40.800 -0.074 0.000 0.974 38 D HN 0.569 nan 8.370 nan 0.000 0.469 39 Q N 0.797 120.593 119.800 -0.007 0.000 2.084 39 Q HA -0.062 4.287 4.340 0.014 0.000 0.202 39 Q C 2.116 178.141 176.000 0.041 0.000 0.978 39 Q CA 1.098 56.929 55.803 0.047 0.000 0.844 39 Q CB -0.416 28.384 28.738 0.103 0.000 0.898 39 Q HN 0.275 nan 8.270 nan 0.000 0.426 40 L N -0.017 121.228 121.223 0.038 0.000 2.362 40 L HA -0.048 4.300 4.340 0.014 0.000 0.219 40 L C 1.472 178.329 176.870 -0.021 0.000 1.134 40 L CA 1.478 56.333 54.840 0.024 0.000 0.807 40 L CB -0.454 41.632 42.059 0.045 0.000 0.927 40 L HN 0.398 nan 8.230 nan 0.000 0.447 41 T N -3.963 110.571 114.554 -0.032 0.000 3.215 41 T HA 0.084 4.442 4.350 0.014 0.000 0.271 41 T C 1.504 176.171 174.700 -0.055 0.000 1.012 41 T CA -0.584 61.479 62.100 -0.062 0.000 0.899 41 T CB -0.092 68.725 68.868 -0.084 0.000 1.089 41 T HN 0.375 nan 8.240 nan 0.000 0.552 42 R N 1.427 121.905 120.500 -0.037 0.000 2.328 42 R HA 0.004 4.352 4.340 0.014 0.000 0.207 42 R C 1.978 178.256 176.300 -0.038 0.000 1.056 42 R CA 1.304 57.386 56.100 -0.030 0.000 1.016 42 R CB -0.665 29.629 30.300 -0.010 0.000 0.872 42 R HN 0.476 nan 8.270 nan 0.000 0.471 43 S N -0.193 115.477 115.700 -0.051 0.000 2.461 43 S HA 0.103 4.581 4.470 0.014 0.000 0.228 43 S C 1.632 176.199 174.600 -0.054 0.000 1.005 43 S CA 0.376 58.544 58.200 -0.054 0.000 0.942 43 S CB -0.040 63.119 63.200 -0.070 0.000 0.776 43 S HN 0.637 nan 8.310 nan 0.000 0.514 44 G N 0.914 109.678 108.800 -0.061 0.000 2.162 44 G HA2 -0.134 3.834 3.960 0.014 0.000 0.260 44 G HA3 -0.134 3.834 3.960 0.014 0.000 0.260 44 G C 0.197 175.057 174.900 -0.066 0.000 0.976 44 G CA 0.106 45.173 45.100 -0.056 0.000 0.655 44 G HN 1.350 nan 8.290 nan 0.000 0.533 45 A N -0.089 122.674 122.820 -0.096 0.000 2.331 45 A HA 0.888 5.216 4.320 0.014 0.000 0.283 45 A C 0.579 178.051 177.584 -0.187 0.000 1.142 45 A CA 0.925 52.883 52.037 -0.132 0.000 0.812 45 A CB 0.927 19.837 19.000 -0.149 0.000 1.074 45 A HN 2.106 nan 8.150 nan 0.000 0.497 46 S N 1.161 116.714 115.700 -0.245 0.000 2.588 46 S HA 0.635 5.113 4.470 0.014 0.000 0.269 46 S C -1.017 173.351 174.600 -0.386 0.000 1.157 46 S CA -0.851 57.200 58.200 -0.248 0.000 0.824 46 S CB 0.246 63.324 63.200 -0.204 0.000 1.126 46 S HN 0.690 nan 8.310 nan 0.000 0.464 47 W N 0.792 122.052 121.300 -0.066 0.000 2.150 47 W HA 0.498 5.166 4.660 0.014 0.000 0.341 47 W C 0.678 176.982 176.519 -0.358 0.000 1.276 47 W CA 0.105 57.335 57.345 -0.192 0.000 1.238 47 W CB 0.398 29.776 29.460 -0.137 0.000 1.128 47 W HN 0.711 nan 8.180 nan 0.000 0.581 48 H N 0.337 119.622 119.070 0.358 0.000 2.573 48 H HA 0.098 4.661 4.556 0.013 0.000 0.351 48 H C -0.599 174.817 175.328 0.147 0.000 1.163 48 H CA -0.919 55.255 56.048 0.210 0.000 1.205 48 H CB 1.487 31.332 29.762 0.138 0.000 1.605 48 H HN 0.199 nan 8.280 nan 0.000 0.525 49 D N 2.862 123.416 120.400 0.256 0.000 2.713 49 D HA 0.025 4.673 4.640 0.014 0.000 0.229 49 D C 0.808 177.169 176.300 0.101 0.000 1.136 49 D CA 0.102 54.179 54.000 0.129 0.000 1.010 49 D CB -0.262 40.603 40.800 0.109 0.000 1.084 49 D HN 0.490 nan 8.370 nan 0.000 0.495 50 L N 1.364 122.648 121.223 0.102 0.000 2.189 50 L HA -0.171 4.177 4.340 0.014 0.000 0.214 50 L C 1.708 178.601 176.870 0.037 0.000 1.097 50 L CA 0.971 55.854 54.840 0.072 0.000 0.764 50 L CB -0.474 41.630 42.059 0.075 0.000 0.900 50 L HN 0.426 nan 8.230 nan 0.000 0.436 51 N N -1.410 117.303 118.700 0.022 0.000 2.238 51 N HA -0.025 4.723 4.740 0.014 0.000 0.222 51 N C -0.318 175.199 175.510 0.012 0.000 1.133 51 N CA -0.170 52.887 53.050 0.011 0.000 0.854 51 N CB 0.057 38.543 38.487 -0.002 0.000 1.041 51 N HN 0.222 nan 8.380 nan 0.000 0.510 52 N N 2.283 120.996 118.700 0.022 0.000 2.707 52 N HA -0.154 4.594 4.740 0.014 0.000 0.253 52 N C -0.547 174.973 175.510 0.016 0.000 0.998 52 N CA 1.446 54.510 53.050 0.023 0.000 0.751 52 N CB -0.741 37.758 38.487 0.020 0.000 0.920 52 N HN 0.689 nan 8.380 nan 0.000 0.539 53 D N -1.834 118.572 120.400 0.010 0.000 2.363 53 D HA 0.259 4.907 4.640 0.014 0.000 0.214 53 D C 1.336 177.641 176.300 0.009 0.000 1.093 53 D CA 0.538 54.541 54.000 0.005 0.000 0.837 53 D CB -0.086 40.710 40.800 -0.005 0.000 0.948 53 D HN 0.395 nan 8.370 nan 0.000 0.507 54 G N -0.773 108.039 108.800 0.019 0.000 2.159 54 G HA2 -0.194 3.775 3.960 0.014 0.000 0.256 54 G HA3 -0.194 3.775 3.960 0.014 0.000 0.256 54 G C -0.096 174.816 174.900 0.020 0.000 0.977 54 G CA 0.296 45.412 45.100 0.028 0.000 0.652 54 G HN 0.568 nan 8.290 nan 0.000 0.531 55 V N 1.022 120.932 119.914 -0.006 0.000 2.971 55 V HA 0.644 4.772 4.120 0.014 0.000 0.309 55 V C -0.458 175.577 176.094 -0.098 0.000 1.130 55 V CA -1.241 61.033 62.300 -0.043 0.000 0.964 55 V CB 1.914 33.705 31.823 -0.053 0.000 1.029 55 V HN 0.184 nan 8.190 nan 0.000 0.427 56 I N 4.704 125.160 120.570 -0.189 0.000 2.322 56 I HA 0.274 4.452 4.170 0.014 0.000 0.292 56 I C -0.143 175.757 176.117 -0.361 0.000 1.060 56 I CA -0.040 61.085 61.300 -0.291 0.000 1.309 56 I CB 0.527 38.243 38.000 -0.473 0.000 1.415 56 I HN 0.733 nan 8.210 nan 0.000 0.492 57 N N 7.941 126.469 118.700 -0.287 0.000 2.457 57 N HA 0.581 5.329 4.740 0.014 0.000 0.250 57 N C -0.892 174.427 175.510 -0.319 0.000 0.982 57 N CA -0.549 52.337 53.050 -0.275 0.000 0.941 57 N CB 1.342 39.733 38.487 -0.161 0.000 1.120 57 N HN 0.396 nan 8.380 nan 0.000 0.505 58 L N 0.930 121.923 121.223 -0.385 0.000 2.342 58 L HA 0.656 5.004 4.340 0.014 0.000 0.271 58 L C 0.350 177.153 176.870 -0.111 0.000 1.008 58 L CA -0.976 53.652 54.840 -0.353 0.000 0.818 58 L CB 2.016 43.783 42.059 -0.486 0.000 1.296 58 L HN 0.603 nan 8.230 nan 0.000 0.427 59 T N -1.737 112.783 114.554 -0.057 0.000 2.952 59 T HA 0.710 5.068 4.350 0.014 0.000 0.286 59 T C -0.849 173.809 174.700 -0.070 0.000 1.024 59 T CA -0.661 61.448 62.100 0.015 0.000 1.029 59 T CB 1.679 70.613 68.868 0.110 0.000 1.094 59 T HN 0.493 nan 8.240 nan 0.000 0.515 60 Y N -1.602 118.581 120.300 -0.195 0.000 2.562 60 Y HA 0.782 5.341 4.550 0.014 0.000 0.345 60 Y C -0.575 175.136 175.900 -0.314 0.000 1.045 60 Y CA -1.221 56.642 58.100 -0.394 0.000 1.028 60 Y CB 1.414 39.756 38.460 -0.196 0.000 1.297 60 Y HN 0.987 nan 8.280 nan 0.000 0.463 61 T N -0.445 113.973 114.554 -0.226 0.000 2.912 61 T HA 0.621 4.979 4.350 0.014 0.000 0.299 61 T C -1.445 173.136 174.700 -0.200 0.000 1.052 61 T CA -0.665 61.329 62.100 -0.177 0.000 0.996 61 T CB 0.917 69.811 68.868 0.043 0.000 1.070 61 T HN 0.448 nan 8.240 nan 0.000 0.465 62 F N 2.823 122.820 119.950 0.078 0.000 2.404 62 F HA 0.403 4.939 4.527 0.013 0.000 0.359 62 F C 0.750 176.560 175.800 0.017 0.000 1.134 62 F CA -1.297 56.687 58.000 -0.027 0.000 1.160 62 F CB 0.152 39.129 39.000 -0.040 0.000 1.186 62 F HN 0.403 nan 8.300 nan 0.000 0.526 63 L N 2.982 124.291 121.223 0.143 0.000 2.514 63 L HA 0.044 4.392 4.340 0.014 0.000 0.280 63 L C 1.408 178.476 176.870 0.330 0.000 1.223 63 L CA 0.230 55.197 54.840 0.212 0.000 0.864 63 L CB 0.544 42.756 42.059 0.256 0.000 1.118 63 L HN 0.758 nan 8.230 nan 0.000 0.494 64 T N -1.662 113.050 114.554 0.263 0.000 2.990 64 T HA 0.436 4.795 4.350 0.014 0.000 0.250 64 T C 0.348 175.211 174.700 0.273 0.000 1.041 64 T CA 0.227 62.488 62.100 0.269 0.000 1.010 64 T CB 0.530 69.492 68.868 0.156 0.000 1.003 64 T HN 0.604 nan 8.240 nan 0.000 0.499 65 A N 1.829 124.690 122.820 0.069 0.000 2.498 65 A HA 0.787 5.115 4.320 0.014 0.000 0.298 65 A C -3.128 173.984 177.584 -0.786 0.000 1.075 65 A CA -2.170 49.706 52.037 -0.267 0.000 0.714 65 A CB 1.052 19.980 19.000 -0.119 0.000 1.299 65 A HN 0.072 nan 8.150 nan 0.000 0.407 66 P HA 0.240 nan 4.420 nan 0.000 0.265 66 P C -2.345 174.725 177.300 -0.382 0.000 1.193 66 P CA -0.411 61.970 63.100 -1.198 0.000 0.765 66 P CB -0.299 30.866 31.700 -0.892 0.000 0.823 67 P HA 0.021 nan 4.420 nan 0.000 0.272 67 P C -0.370 176.988 177.300 0.096 0.000 1.240 67 P CA -0.169 62.973 63.100 0.070 0.000 0.791 67 P CB 0.386 32.225 31.700 0.231 0.000 0.978 68 V N 1.003 120.961 119.914 0.074 0.000 2.557 68 V HA 0.203 4.331 4.120 0.014 0.000 0.301 68 V C 1.760 177.906 176.094 0.086 0.000 1.026 68 V CA 1.998 64.336 62.300 0.063 0.000 1.137 68 V CB -0.598 31.249 31.823 0.040 0.000 0.917 68 V HN 1.090 nan 8.190 nan 0.000 0.484 69 G N 4.038 112.885 108.800 0.079 0.000 2.176 69 G HA2 -0.378 3.590 3.960 0.014 0.000 0.253 69 G HA3 -0.378 3.590 3.960 0.014 0.000 0.253 69 G C 0.562 175.504 174.900 0.071 0.000 0.979 69 G CA 0.661 45.795 45.100 0.058 0.000 0.641 69 G HN 0.975 nan 8.290 nan 0.000 0.530 70 Y N 1.260 121.569 120.300 0.015 0.000 2.165 70 Y HA 0.035 4.593 4.550 0.013 0.000 0.286 70 Y C 2.806 178.707 175.900 0.002 0.000 1.155 70 Y CA 2.702 60.814 58.100 0.019 0.000 1.164 70 Y CB -0.520 37.971 38.460 0.050 0.000 0.978 70 Y HN 0.521 nan 8.280 nan 0.000 0.513 71 A N -0.525 122.313 122.820 0.030 0.000 2.024 71 A HA -0.203 4.125 4.320 0.014 0.000 0.220 71 A C 2.311 179.812 177.584 -0.137 0.000 1.164 71 A CA 1.978 53.988 52.037 -0.044 0.000 0.643 71 A CB -1.200 17.836 19.000 0.061 0.000 0.806 71 A HN 0.590 nan 8.150 nan 0.000 0.451 72 S N -1.176 114.449 115.700 -0.125 0.000 2.593 72 S HA 0.082 4.561 4.470 0.014 0.000 0.217 72 S C 1.558 176.056 174.600 -0.170 0.000 0.966 72 S CA 0.220 58.350 58.200 -0.116 0.000 0.914 72 S CB -0.273 62.885 63.200 -0.070 0.000 0.776 72 S HN 0.599 nan 8.310 nan 0.000 0.523 73 R N 0.731 121.065 120.500 -0.277 0.000 2.189 73 R HA 0.169 4.517 4.340 0.014 0.000 0.218 73 R C 1.548 177.668 176.300 -0.301 0.000 1.074 73 R CA 0.563 56.473 56.100 -0.317 0.000 0.991 73 R CB -0.501 29.529 30.300 -0.449 0.000 0.883 73 R HN 0.593 nan 8.270 nan 0.000 0.457 74 G N 0.884 109.522 108.800 -0.270 0.000 2.160 74 G HA2 -0.238 3.730 3.960 0.014 0.000 0.244 74 G HA3 -0.238 3.730 3.960 0.014 0.000 0.244 74 G C 0.398 175.192 174.900 -0.178 0.000 1.022 74 G CA -0.097 44.895 45.100 -0.181 0.000 0.741 74 G HN 0.286 nan 8.290 nan 0.000 0.508 75 L N -0.248 120.823 121.223 -0.253 0.000 2.640 75 L HA 0.426 4.774 4.340 0.014 0.000 0.230 75 L C 1.937 178.941 176.870 0.222 0.000 1.123 75 L CA 0.506 55.289 54.840 -0.096 0.000 0.900 75 L CB -0.266 41.572 42.059 -0.368 0.000 1.146 75 L HN 1.041 nan 8.230 nan 0.000 0.484 76 G N 0.527 109.414 108.800 0.144 0.000 2.525 76 G HA2 -0.273 3.695 3.960 0.014 0.000 0.248 76 G HA3 -0.273 3.695 3.960 0.014 0.000 0.248 76 G C -0.033 175.102 174.900 0.392 0.000 1.238 76 G CA -0.225 45.020 45.100 0.241 0.000 0.926 76 G HN 0.102 nan 8.290 nan 0.000 0.574 77 T N 1.316 116.075 114.554 0.343 0.000 2.814 77 T HA 0.444 4.802 4.350 0.014 0.000 0.297 77 T C 0.135 175.098 174.700 0.438 0.000 0.956 77 T CA 0.571 62.883 62.100 0.354 0.000 1.123 77 T CB 0.814 69.817 68.868 0.225 0.000 0.902 77 T HN 0.770 nan 8.240 nan 0.000 0.528 78 F N 3.439 123.542 119.950 0.255 0.000 2.389 78 F HA 0.526 5.061 4.527 0.014 0.000 0.337 78 F C 0.366 176.262 175.800 0.159 0.000 1.112 78 F CA -0.353 57.743 58.000 0.161 0.000 1.192 78 F CB 0.707 39.547 39.000 -0.267 0.000 1.185 78 F HN 0.603 nan 8.300 nan 0.000 0.552 79 S N 4.208 119.446 115.700 -0.770 0.000 2.550 79 S HA 0.388 4.867 4.470 0.014 0.000 0.270 79 S C -1.291 172.882 174.600 -0.712 0.000 1.145 79 S CA -1.197 56.703 58.200 -0.498 0.000 0.852 79 S CB 1.588 64.714 63.200 -0.122 0.000 1.119 79 S HN 0.919 nan 8.310 nan 0.000 0.465 80 Q N 0.855 120.487 119.800 -0.279 0.000 2.317 80 Q HA 0.543 4.891 4.340 0.014 0.000 0.229 80 Q C -1.111 174.949 176.000 0.101 0.000 0.984 80 Q CA -0.695 55.068 55.803 -0.067 0.000 0.911 80 Q CB 0.248 29.054 28.738 0.115 0.000 1.217 80 Q HN 0.550 nan 8.270 nan 0.000 0.501 81 F N 1.828 121.716 119.950 -0.102 0.000 2.602 81 F HA 0.018 4.553 4.527 0.013 0.000 0.367 81 F C 0.996 176.678 175.800 -0.197 0.000 1.126 81 F CA -0.222 57.675 58.000 -0.172 0.000 1.321 81 F CB 0.770 39.609 39.000 -0.269 0.000 1.094 81 F HN 0.757 nan 8.300 nan 0.000 0.594 82 S N 2.292 117.900 115.700 -0.153 0.000 2.634 82 S HA 0.492 4.971 4.470 0.014 0.000 0.261 82 S C 1.128 175.608 174.600 -0.201 0.000 1.271 82 S CA -0.377 57.731 58.200 -0.154 0.000 0.985 82 S CB 0.946 64.041 63.200 -0.175 0.000 0.968 82 S HN 0.755 nan 8.310 nan 0.000 0.568 83 A N 0.348 123.071 122.820 -0.163 0.000 1.902 83 A HA -0.037 4.291 4.320 0.014 0.000 0.217 83 A C 2.070 179.535 177.584 -0.198 0.000 1.181 83 A CA 1.642 53.578 52.037 -0.168 0.000 0.623 83 A CB -1.084 17.849 19.000 -0.111 0.000 0.818 83 A HN 0.923 nan 8.150 nan 0.000 0.443 84 L N -0.197 120.910 121.223 -0.194 0.000 2.056 84 L HA -0.169 4.179 4.340 0.014 0.000 0.207 84 L C 2.424 179.124 176.870 -0.283 0.000 1.078 84 L CA 2.241 56.960 54.840 -0.201 0.000 0.749 84 L CB -0.684 41.269 42.059 -0.178 0.000 0.901 84 L HN 0.500 nan 8.230 nan 0.000 0.433 85 Q N -0.565 118.995 119.800 -0.400 0.000 2.124 85 Q HA -0.224 4.124 4.340 0.014 0.000 0.202 85 Q C 2.140 177.843 176.000 -0.496 0.000 0.977 85 Q CA 1.758 57.186 55.803 -0.626 0.000 0.850 85 Q CB -0.113 27.903 28.738 -1.204 0.000 0.901 85 Q HN 0.556 nan 8.270 nan 0.000 0.429 86 K N 0.848 120.983 120.400 -0.440 0.000 2.001 86 K HA -0.198 4.130 4.320 0.014 0.000 0.208 86 K C 2.109 178.527 176.600 -0.302 0.000 1.048 86 K CA 1.398 57.322 56.287 -0.605 0.000 0.932 86 K CB -0.137 31.841 32.500 -0.871 0.000 0.715 86 K HN 0.253 nan 8.250 nan 0.000 0.437 87 E N 1.174 121.242 120.200 -0.221 0.000 2.070 87 E HA -0.278 4.080 4.350 0.014 0.000 0.197 87 E C 2.013 178.547 176.600 -0.110 0.000 1.004 87 E CA 1.326 57.652 56.400 -0.124 0.000 0.805 87 E CB 0.090 29.722 29.700 -0.113 0.000 0.744 87 E HN 0.219 nan 8.360 nan 0.000 0.451 88 Q N 0.023 119.731 119.800 -0.153 0.000 2.119 88 Q HA -0.096 4.252 4.340 0.014 0.000 0.201 88 Q C 2.225 178.145 176.000 -0.134 0.000 0.972 88 Q CA 1.360 57.081 55.803 -0.136 0.000 0.847 88 Q CB -0.337 28.298 28.738 -0.173 0.000 0.903 88 Q HN 0.448 nan 8.270 nan 0.000 0.433 89 A N 1.574 124.287 122.820 -0.178 0.000 1.933 89 A HA -0.188 4.140 4.320 0.014 0.000 0.218 89 A C 2.073 179.542 177.584 -0.192 0.000 1.175 89 A CA 1.471 53.382 52.037 -0.210 0.000 0.628 89 A CB -0.298 18.526 19.000 -0.294 0.000 0.814 89 A HN 0.250 nan 8.150 nan 0.000 0.444 90 K N -0.386 119.956 120.400 -0.097 0.000 2.148 90 K HA 0.004 4.332 4.320 0.014 0.000 0.204 90 K C 1.731 178.315 176.600 -0.027 0.000 1.050 90 K CA 1.220 57.479 56.287 -0.047 0.000 0.942 90 K CB -0.326 32.215 32.500 0.069 0.000 0.724 90 K HN 0.484 nan 8.250 nan 0.000 0.446 91 L N 0.376 121.587 121.223 -0.020 0.000 2.156 91 L HA -0.109 4.239 4.340 0.014 0.000 0.208 91 L C 2.330 179.216 176.870 0.027 0.000 1.095 91 L CA 0.752 55.607 54.840 0.026 0.000 0.770 91 L CB -0.278 41.800 42.059 0.031 0.000 0.914 91 L HN 0.066 nan 8.230 nan 0.000 0.439 92 S N 0.240 115.925 115.700 -0.024 0.000 2.355 92 S HA -0.079 4.399 4.470 0.014 0.000 0.222 92 S C 2.000 176.613 174.600 0.022 0.000 1.031 92 S CA 1.074 59.262 58.200 -0.020 0.000 0.993 92 S CB -0.223 62.984 63.200 0.011 0.000 0.859 92 S HN 0.256 nan 8.310 nan 0.000 0.453 93 L N 1.370 122.546 121.223 -0.079 0.000 2.012 93 L HA -0.173 4.176 4.340 0.014 0.000 0.210 93 L C 2.673 179.570 176.870 0.044 0.000 1.073 93 L CA 1.618 56.302 54.840 -0.260 0.000 0.748 93 L CB -0.556 41.126 42.059 -0.628 0.000 0.891 93 L HN 0.400 nan 8.230 nan 0.000 0.431 94 E N 0.241 120.492 120.200 0.085 0.000 2.118 94 E HA -0.261 4.097 4.350 0.014 0.000 0.195 94 E C 2.222 178.941 176.600 0.198 0.000 0.992 94 E CA 1.575 58.083 56.400 0.179 0.000 0.804 94 E CB 0.030 29.812 29.700 0.136 0.000 0.741 94 E HN 0.536 nan 8.360 nan 0.000 0.458 95 S N -0.882 114.891 115.700 0.121 0.000 2.423 95 S HA -0.140 4.339 4.470 0.014 0.000 0.231 95 S C 1.638 176.205 174.600 -0.055 0.000 1.014 95 S CA 0.738 58.952 58.200 0.023 0.000 0.965 95 S CB -0.685 62.388 63.200 -0.212 0.000 0.785 95 S HN 0.501 nan 8.310 nan 0.000 0.495 96 W N 1.656 123.013 121.300 0.095 0.000 2.443 96 W HA 0.365 5.032 4.660 0.012 0.000 0.296 96 W C 2.973 179.607 176.519 0.192 0.000 1.202 96 W CA 0.312 57.738 57.345 0.135 0.000 1.312 96 W CB -0.437 29.130 29.460 0.179 0.000 1.120 96 W HN 0.375 nan 8.180 nan 0.000 0.536 97 A N 0.163 123.289 122.820 0.511 0.000 2.015 97 A HA -0.197 4.131 4.320 0.014 0.000 0.219 97 A C 1.555 179.276 177.584 0.227 0.000 1.163 97 A CA 1.979 54.213 52.037 0.328 0.000 0.646 97 A CB -0.723 18.483 19.000 0.344 0.000 0.806 97 A HN 0.135 nan 8.150 nan 0.000 0.448 98 D N -0.386 120.161 120.400 0.244 0.000 2.149 98 D HA -0.137 4.511 4.640 0.014 0.000 0.198 98 D C 2.103 178.538 176.300 0.225 0.000 0.990 98 D CA 1.956 56.115 54.000 0.266 0.000 0.839 98 D CB -0.151 40.841 40.800 0.320 0.000 0.948 98 D HN 0.504 nan 8.370 nan 0.000 0.460 99 V N -2.794 117.147 119.914 0.045 0.000 3.125 99 V HA 0.510 4.639 4.120 0.014 0.000 0.249 99 V C 0.713 176.632 176.094 -0.292 0.000 1.113 99 V CA 0.636 62.704 62.300 -0.388 0.000 1.106 99 V CB 0.037 31.590 31.823 -0.451 0.000 0.768 99 V HN 0.092 nan 8.190 nan 0.000 0.468 100 A N -0.257 122.556 122.820 -0.012 0.000 2.479 100 A HA 0.680 5.009 4.320 0.014 0.000 0.296 100 A C -0.193 177.427 177.584 0.060 0.000 1.121 100 A CA -0.911 51.150 52.037 0.040 0.000 0.743 100 A CB 1.211 20.305 19.000 0.155 0.000 1.323 100 A HN 0.217 nan 8.150 nan 0.000 0.415 101 K N 1.195 121.633 120.400 0.063 0.000 2.502 101 K HA 0.409 4.737 4.320 0.014 0.000 0.244 101 K C -1.141 175.400 176.600 -0.099 0.000 1.249 101 K CA 0.175 56.471 56.287 0.014 0.000 1.193 101 K CB -0.133 32.397 32.500 0.051 0.000 1.674 101 K HN 0.362 nan 8.250 nan 0.000 0.302 102 V N 0.489 120.290 119.914 -0.189 0.000 2.760 102 V HA 0.294 4.422 4.120 0.014 0.000 0.309 102 V C -0.103 175.708 176.094 -0.470 0.000 1.077 102 V CA -0.810 61.223 62.300 -0.444 0.000 0.910 102 V CB 2.266 33.729 31.823 -0.600 0.000 1.008 102 V HN 0.306 nan 8.190 nan 0.000 0.424 103 T N 3.933 118.132 114.554 -0.591 0.000 2.887 103 T HA 0.779 5.137 4.350 0.014 0.000 0.288 103 T C -1.373 172.938 174.700 -0.648 0.000 1.021 103 T CA -0.190 61.658 62.100 -0.420 0.000 1.000 103 T CB 0.983 69.717 68.868 -0.224 0.000 1.034 103 T HN 0.346 nan 8.240 nan 0.000 0.467 104 F N 1.449 121.421 119.950 0.036 0.000 2.518 104 F HA 0.506 5.041 4.527 0.013 0.000 0.323 104 F C 0.503 176.445 175.800 0.237 0.000 1.129 104 F CA -0.764 57.309 58.000 0.122 0.000 0.920 104 F CB 2.309 41.369 39.000 0.101 0.000 1.160 104 F HN 0.302 nan 8.300 nan 0.000 0.440 105 T N 1.984 116.717 114.554 0.298 0.000 2.841 105 T HA 0.184 4.542 4.350 0.014 0.000 0.285 105 T C -0.679 173.828 174.700 -0.322 0.000 0.991 105 T CA -0.775 61.367 62.100 0.071 0.000 0.966 105 T CB 1.560 70.424 68.868 -0.007 0.000 0.962 105 T HN 0.577 nan 8.240 nan 0.000 0.438 106 E N 1.917 121.730 120.200 -0.644 0.000 2.351 106 E HA 0.465 4.823 4.350 0.014 0.000 0.266 106 E C 0.241 176.586 176.600 -0.425 0.000 1.031 106 E CA -0.051 55.738 56.400 -1.019 0.000 0.911 106 E CB 0.076 29.386 29.700 -0.650 0.000 0.986 106 E HN 0.909 nan 8.360 nan 0.000 0.446 107 G N 4.365 112.971 108.800 -0.322 0.000 2.328 107 G HA2 0.164 4.132 3.960 0.014 0.000 0.295 107 G HA3 0.164 4.132 3.960 0.014 0.000 0.295 107 G C -3.036 171.856 174.900 -0.014 0.000 1.413 107 G CA -0.982 44.041 45.100 -0.128 0.000 0.817 107 G HN 0.426 nan 8.290 nan 0.000 0.546 108 P HA 0.431 nan 4.420 nan 0.000 0.272 108 P C 0.229 177.405 177.300 -0.207 0.000 1.223 108 P CA 0.210 63.253 63.100 -0.096 0.000 0.784 108 P CB 1.115 32.758 31.700 -0.093 0.000 0.923 109 A N 1.966 124.430 122.820 -0.594 0.000 2.537 109 A HA 0.417 4.746 4.320 0.014 0.000 0.260 109 A C 0.631 178.080 177.584 -0.226 0.000 1.082 109 A CA 0.375 52.073 52.037 -0.566 0.000 0.765 109 A CB -0.989 17.586 19.000 -0.708 0.000 1.019 109 A HN 0.707 nan 8.150 nan 0.000 0.507 110 A N 2.343 125.090 122.820 -0.123 0.000 2.347 110 A HA 1.115 5.444 4.320 0.014 0.000 0.301 110 A C 0.356 177.906 177.584 -0.057 0.000 1.163 110 A CA 0.150 52.139 52.037 -0.080 0.000 0.860 110 A CB 1.107 20.071 19.000 -0.060 0.000 1.367 110 A HN 2.388 nan 8.150 nan 0.000 0.461 111 R N -2.474 118.000 120.500 -0.043 0.000 0.000 111 R HA 0.611 4.959 4.340 0.014 0.000 0.000 111 R C 0.876 177.160 176.300 -0.027 0.000 0.000 111 R CA 0.432 nan 56.100 nan 0.000 0.000 111 R CB -0.560 nan 30.300 nan 0.000 0.000 111 R HN 2.728 nan 8.270 nan 0.000 0.000 112 G N -0.286 108.501 108.800 -0.022 0.000 2.179 112 G HA2 -0.137 3.831 3.960 0.014 0.000 0.220 112 G HA3 -0.137 3.831 3.960 0.014 0.000 0.220 112 G C -0.426 174.452 174.900 -0.036 0.000 0.990 112 G CA 0.382 45.468 45.100 -0.024 0.000 0.646 112 G HN 0.909 nan 8.290 nan 0.000 0.517 113 D N 0.794 121.168 120.400 -0.043 0.000 2.304 113 D HA 0.424 5.072 4.640 0.014 0.000 0.247 113 D C 0.794 177.051 176.300 -0.072 0.000 1.089 113 D CA -0.508 53.451 54.000 -0.068 0.000 0.910 113 D CB 0.923 41.688 40.800 -0.060 0.000 1.199 113 D HN 0.040 nan 8.370 nan 0.000 0.426 114 D N 0.348 120.675 120.400 -0.121 0.000 2.347 114 D HA 0.143 4.791 4.640 0.014 0.000 0.215 114 D C 0.968 177.191 176.300 -0.128 0.000 0.976 114 D CA 0.563 54.509 54.000 -0.089 0.000 0.884 114 D CB 0.463 41.187 40.800 -0.126 0.000 0.915 114 D HN 0.499 nan 8.370 nan 0.000 0.526 115 G N -1.236 107.401 108.800 -0.270 0.000 2.356 115 G HA2 0.345 4.314 3.960 0.014 0.000 0.294 115 G HA3 0.345 4.314 3.960 0.014 0.000 0.294 115 G C -2.070 172.659 174.900 -0.284 0.000 1.423 115 G CA -0.890 43.976 45.100 -0.390 0.000 0.806 115 G HN 0.127 nan 8.290 nan 0.000 0.527 116 H N -0.483 118.440 119.070 -0.246 0.000 2.865 116 H HA 0.687 5.252 4.556 0.014 0.000 0.362 116 H C -0.614 174.700 175.328 -0.023 0.000 1.114 116 H CA -0.340 55.639 56.048 -0.115 0.000 1.208 116 H CB 2.008 31.741 29.762 -0.048 0.000 1.727 116 H HN 0.502 nan 8.280 nan 0.000 0.534 117 Q N 1.727 121.182 119.800 -0.575 0.000 2.351 117 Q HA 0.555 4.903 4.340 0.014 0.000 0.273 117 Q C -0.888 174.789 176.000 -0.539 0.000 1.077 117 Q CA -1.113 54.452 55.803 -0.397 0.000 0.843 117 Q CB 2.635 31.179 28.738 -0.324 0.000 1.367 117 Q HN 0.793 nan 8.270 nan 0.000 0.449 118 T N -1.858 112.425 114.554 -0.451 0.000 2.903 118 T HA 0.749 5.108 4.350 0.014 0.000 0.299 118 T C -1.059 173.268 174.700 -0.622 0.000 1.093 118 T CA -0.603 61.274 62.100 -0.370 0.000 1.002 118 T CB 0.854 69.608 68.868 -0.190 0.000 1.127 118 T HN 0.342 nan 8.240 nan 0.000 0.488 119 F N 0.633 120.318 119.950 -0.441 0.000 2.551 119 F HA 0.867 5.402 4.527 0.013 0.000 0.316 119 F C 0.349 175.738 175.800 -0.685 0.000 1.089 119 F CA -0.454 57.197 58.000 -0.582 0.000 0.915 119 F CB 2.464 40.971 39.000 -0.821 0.000 1.186 119 F HN 1.179 nan 8.300 nan 0.000 0.456 120 A N 2.104 124.692 122.820 -0.387 0.000 2.566 120 A HA 0.614 4.942 4.320 0.014 0.000 0.290 120 A C -1.808 175.963 177.584 0.313 0.000 1.071 120 A CA -1.026 50.895 52.037 -0.193 0.000 0.658 120 A CB 1.419 20.190 19.000 -0.382 0.000 1.285 120 A HN 0.596 nan 8.150 nan 0.000 0.427 121 N N -0.208 118.666 118.700 0.289 0.000 2.443 121 N HA 0.850 5.598 4.740 0.014 0.000 0.293 121 N C -1.017 174.838 175.510 0.575 0.000 1.159 121 N CA 0.058 53.365 53.050 0.427 0.000 0.904 121 N CB 1.431 40.024 38.487 0.176 0.000 1.214 121 N HN 0.682 nan 8.380 nan 0.000 0.513 122 F N -2.135 118.073 119.950 0.429 0.000 2.643 122 F HA 0.538 5.073 4.527 0.013 0.000 0.314 122 F C 0.831 176.799 175.800 0.281 0.000 1.096 122 F CA -1.079 57.165 58.000 0.406 0.000 0.953 122 F CB 0.916 40.168 39.000 0.421 0.000 1.345 122 F HN 0.385 nan 8.300 nan 0.000 0.468 123 S N -0.005 115.860 115.700 0.275 0.000 2.520 123 S HA 0.608 5.086 4.470 0.014 0.000 0.219 123 S C 0.484 175.180 174.600 0.161 0.000 1.028 123 S CA 0.293 58.561 58.200 0.113 0.000 0.921 123 S CB -0.199 63.088 63.200 0.146 0.000 0.844 123 S HN 1.023 nan 8.310 nan 0.000 0.495 124 A N 1.692 124.716 122.820 0.340 0.000 2.328 124 A HA 0.688 5.016 4.320 0.014 0.000 0.284 124 A C 0.160 177.922 177.584 0.297 0.000 1.160 124 A CA -0.356 51.837 52.037 0.260 0.000 0.818 124 A CB 0.714 19.844 19.000 0.216 0.000 1.087 124 A HN 0.326 nan 8.150 nan 0.000 0.504 125 S N 1.285 117.085 115.700 0.168 0.000 2.489 125 S HA 0.476 4.954 4.470 0.014 0.000 0.277 125 S C 0.815 175.481 174.600 0.109 0.000 1.230 125 S CA 0.243 58.538 58.200 0.160 0.000 1.053 125 S CB 0.004 63.241 63.200 0.061 0.000 0.955 125 S HN 1.190 nan 8.310 nan 0.000 0.488 126 N N 2.239 121.001 118.700 0.103 0.000 2.535 126 N HA 0.459 5.207 4.740 0.014 0.000 0.294 126 N C 1.007 176.508 175.510 -0.016 0.000 1.408 126 N CA -0.008 53.041 53.050 -0.002 0.000 0.927 126 N CB -0.112 nan 38.487 nan 0.000 1.276 126 N HN 1.328 nan 8.380 nan 0.000 0.505 127 G N -1.777 107.024 108.800 0.003 0.000 2.213 127 G HA2 0.161 4.129 3.960 0.014 0.000 0.236 127 G HA3 0.161 4.129 3.960 0.014 0.000 0.236 127 G C 0.516 175.406 174.900 -0.016 0.000 0.991 127 G CA 0.242 45.333 45.100 -0.015 0.000 0.629 127 G HN 1.635 nan 8.290 nan 0.000 0.517 128 G N -1.741 107.079 108.800 0.033 0.000 2.690 128 G HA2 0.745 4.714 3.960 0.014 0.000 0.293 128 G HA3 0.745 4.714 3.960 0.014 0.000 0.293 128 G C 0.593 175.541 174.900 0.080 0.000 1.399 128 G CA 0.902 46.033 45.100 0.051 0.000 0.890 128 G HN 1.274 nan 8.290 nan 0.000 0.485 129 A N -0.491 122.308 122.820 -0.036 0.000 2.067 129 A HA 0.674 5.002 4.320 0.014 0.000 0.217 129 A C 1.269 178.961 177.584 0.179 0.000 1.156 129 A CA 2.007 53.991 52.037 -0.089 0.000 0.683 129 A CB -0.276 18.647 19.000 -0.127 0.000 0.808 129 A HN 2.310 nan 8.150 nan 0.000 0.455 130 A N -1.813 121.176 122.820 0.281 0.000 2.549 130 A HA 0.593 4.921 4.320 0.014 0.000 0.291 130 A C -0.998 176.759 177.584 0.289 0.000 1.034 130 A CA -0.161 52.011 52.037 0.226 0.000 0.655 130 A CB 0.086 19.113 19.000 0.046 0.000 1.299 130 A HN 1.431 nan 8.150 nan 0.000 0.427 131 F N -2.077 117.895 119.950 0.036 0.000 2.719 131 F HA 0.949 5.483 4.527 0.013 0.000 0.309 131 F C -0.445 175.296 175.800 -0.097 0.000 1.138 131 F CA -0.389 57.587 58.000 -0.040 0.000 0.943 131 F CB 0.965 39.891 39.000 -0.123 0.000 1.304 131 F HN 1.791 nan 8.300 nan 0.000 0.445 132 A N 0.759 123.522 122.820 -0.094 0.000 2.602 132 A HA 0.822 5.151 4.320 0.014 0.000 0.290 132 A C -2.498 174.893 177.584 -0.321 0.000 1.114 132 A CA -0.892 51.058 52.037 -0.145 0.000 0.683 132 A CB 1.169 20.173 19.000 0.006 0.000 1.281 132 A HN 0.834 nan 8.150 nan 0.000 0.416 133 Y N -0.163 120.154 120.300 0.029 0.000 2.468 133 Y HA 0.591 5.150 4.550 0.014 0.000 0.342 133 Y C 0.201 176.049 175.900 -0.088 0.000 1.021 133 Y CA -0.832 57.255 58.100 -0.022 0.000 1.079 133 Y CB 1.300 39.769 38.460 0.015 0.000 1.226 133 Y HN 0.522 nan 8.280 nan 0.000 0.460 134 L N 4.382 125.606 121.223 0.002 0.000 2.472 134 L HA 0.194 4.542 4.340 0.014 0.000 0.260 134 L C -1.427 175.313 176.870 -0.218 0.000 1.209 134 L CA -2.224 52.548 54.840 -0.113 0.000 0.817 134 L CB 0.117 42.107 42.059 -0.114 0.000 1.106 134 L HN 0.467 nan 8.230 nan 0.000 0.479 135 P HA -0.028 nan 4.420 nan 0.000 0.242 135 P C 0.095 177.106 177.300 -0.481 0.000 1.197 135 P CA 0.606 63.224 63.100 -0.803 0.000 0.765 135 P CB -0.019 30.850 31.700 -1.386 0.000 0.936 136 N N -1.354 117.189 118.700 -0.261 0.000 2.230 136 N HA 0.005 4.753 4.740 0.014 0.000 0.202 136 N C 0.293 175.746 175.510 -0.094 0.000 1.119 136 N CA -0.179 52.784 53.050 -0.144 0.000 0.851 136 N CB -0.389 38.043 38.487 -0.091 0.000 0.990 136 N HN 0.006 nan 8.380 nan 0.000 0.497 137 S N -0.429 115.214 115.700 -0.096 0.000 2.713 137 S HA 0.355 4.833 4.470 0.014 0.000 0.283 137 S C 1.013 175.567 174.600 -0.076 0.000 1.161 137 S CA -0.222 57.947 58.200 -0.051 0.000 0.999 137 S CB 1.150 64.367 63.200 0.027 0.000 1.039 137 S HN 0.182 nan 8.310 nan 0.000 0.548 138 S N 0.741 116.389 115.700 -0.086 0.000 2.515 138 S HA 0.115 4.593 4.470 0.014 0.000 0.231 138 S C 1.019 175.539 174.600 -0.133 0.000 0.987 138 S CA 0.026 58.174 58.200 -0.086 0.000 0.936 138 S CB -0.404 62.752 63.200 -0.072 0.000 0.766 138 S HN 0.712 nan 8.310 nan 0.000 0.528 139 R N 2.085 122.430 120.500 -0.258 0.000 2.696 139 R HA 0.158 4.507 4.340 0.014 0.000 0.355 139 R C -0.309 175.897 176.300 -0.156 0.000 1.138 139 R CA -0.206 55.688 56.100 -0.343 0.000 1.059 139 R CB 0.130 29.835 30.300 -0.991 0.000 1.380 139 R HN 0.573 nan 8.270 nan 0.000 0.578 140 K N 0.163 120.524 120.400 -0.064 0.000 2.561 140 K HA 0.007 4.335 4.320 0.014 0.000 0.280 140 K C 0.812 177.493 176.600 0.134 0.000 0.975 140 K CA 1.153 57.423 56.287 -0.029 0.000 1.024 140 K CB 0.288 32.697 32.500 -0.153 0.000 0.883 140 K HN 0.245 nan 8.250 nan 0.000 0.496 141 G N 1.369 110.286 108.800 0.195 0.000 2.241 141 G HA2 -0.286 3.682 3.960 0.014 0.000 0.244 141 G HA3 -0.286 3.682 3.960 0.014 0.000 0.244 141 G C -0.294 174.623 174.900 0.028 0.000 0.998 141 G CA 0.261 45.513 45.100 0.253 0.000 0.621 141 G HN 0.726 nan 8.290 nan 0.000 0.519 142 E N 1.024 121.282 120.200 0.097 0.000 2.331 142 E HA 0.535 4.893 4.350 0.014 0.000 0.272 142 E C 0.208 176.797 176.600 -0.018 0.000 1.036 142 E CA 0.415 56.837 56.400 0.037 0.000 0.864 142 E CB 1.263 31.167 29.700 0.341 0.000 1.035 142 E HN 0.578 nan 8.360 nan 0.000 0.408 143 S N 1.919 117.423 115.700 -0.328 0.000 2.546 143 S HA 0.627 5.105 4.470 0.014 0.000 0.274 143 S C -1.528 172.759 174.600 -0.522 0.000 1.121 143 S CA -0.999 57.005 58.200 -0.326 0.000 0.887 143 S CB 0.911 63.986 63.200 -0.208 0.000 1.094 143 S HN 0.513 nan 8.310 nan 0.000 0.474 144 W N 0.873 121.765 121.300 -0.680 0.000 3.129 144 W HA 0.618 5.286 4.660 0.013 0.000 0.333 144 W C -1.781 174.512 176.519 -0.378 0.000 1.141 144 W CA -0.586 56.521 57.345 -0.397 0.000 1.224 144 W CB 1.615 30.589 29.460 -0.810 0.000 1.393 144 W HN 0.692 nan 8.180 nan 0.000 0.499 145 Y N 3.226 123.911 120.300 0.641 0.000 2.376 145 Y HA 0.495 5.053 4.550 0.013 0.000 0.340 145 Y C -0.065 175.816 175.900 -0.032 0.000 0.965 145 Y CA -1.272 57.043 58.100 0.359 0.000 1.078 145 Y CB 1.414 40.048 38.460 0.291 0.000 1.193 145 Y HN 0.194 nan 8.280 nan 0.000 0.452 146 L N 5.127 126.260 121.223 -0.150 0.000 2.380 146 L HA 0.511 4.859 4.340 0.014 0.000 0.273 146 L C -0.914 175.890 176.870 -0.109 0.000 1.138 146 L CA 0.048 54.546 54.840 -0.570 0.000 0.832 146 L CB 0.034 41.903 42.059 -0.318 0.000 1.124 146 L HN 0.500 nan 8.230 nan 0.000 0.454 147 I N 5.289 125.776 120.570 -0.140 0.000 2.548 147 I HA 0.426 4.604 4.170 0.014 0.000 0.287 147 I C -1.091 175.019 176.117 -0.012 0.000 1.103 147 I CA -0.648 60.636 61.300 -0.028 0.000 1.049 147 I CB 1.729 39.708 38.000 -0.035 0.000 1.232 147 I HN 0.831 nan 8.210 nan 0.000 0.429 148 N N 4.799 123.516 118.700 0.028 0.000 3.277 148 N HA 0.334 5.082 4.740 0.014 0.000 0.278 148 N C -0.155 175.377 175.510 0.035 0.000 1.544 148 N CA -0.913 52.159 53.050 0.036 0.000 0.869 148 N CB 1.070 39.586 38.487 0.048 0.000 1.584 148 N HN 0.198 nan 8.380 nan 0.000 0.564 149 K N -0.842 119.580 120.400 0.036 0.000 2.148 149 K HA -0.029 4.299 4.320 0.014 0.000 0.204 149 K C -0.207 176.413 176.600 0.033 0.000 1.050 149 K CA 1.400 57.702 56.287 0.025 0.000 0.942 149 K CB -0.163 32.352 32.500 0.026 0.000 0.724 149 K HN 0.503 nan 8.250 nan 0.000 0.446 150 D N -1.026 119.409 120.400 0.059 0.000 2.349 150 D HA -0.053 4.596 4.640 0.014 0.000 0.215 150 D C -0.335 176.048 176.300 0.137 0.000 1.016 150 D CA 0.522 54.568 54.000 0.078 0.000 0.870 150 D CB 0.142 40.991 40.800 0.082 0.000 0.917 150 D HN 0.089 nan 8.370 nan 0.000 0.524 151 Y N 1.069 121.365 120.300 -0.008 0.000 2.373 151 Y HA 0.258 4.816 4.550 0.013 0.000 0.327 151 Y C 0.229 176.119 175.900 -0.018 0.000 1.036 151 Y CA -0.457 57.639 58.100 -0.007 0.000 1.265 151 Y CB 0.841 39.299 38.460 -0.002 0.000 1.108 151 Y HN -0.304 nan 8.280 nan 0.000 0.471 152 Q N 3.030 122.602 119.800 -0.380 0.000 2.247 152 Q HA 0.093 4.441 4.340 0.014 0.000 0.211 152 Q C 1.467 177.236 176.000 -0.384 0.000 0.861 152 Q CA 0.084 55.712 55.803 -0.292 0.000 0.949 152 Q CB 0.888 29.526 28.738 -0.165 0.000 1.115 152 Q HN 0.677 nan 8.270 nan 0.000 0.507 153 V N 1.547 121.062 119.914 -0.666 0.000 2.380 153 V HA -0.293 3.835 4.120 0.014 0.000 0.251 153 V C 1.514 177.449 176.094 -0.266 0.000 1.063 153 V CA 1.720 63.755 62.300 -0.442 0.000 1.055 153 V CB -0.340 31.186 31.823 -0.495 0.000 0.657 153 V HN 0.499 nan 8.190 nan 0.000 0.455 154 N N -0.329 118.243 118.700 -0.214 0.000 2.515 154 N HA -0.047 4.701 4.740 0.014 0.000 0.185 154 N C 1.681 177.058 175.510 -0.221 0.000 1.109 154 N CA 0.565 53.532 53.050 -0.138 0.000 0.903 154 N CB -0.054 38.437 38.487 0.007 0.000 0.969 154 N HN 0.520 nan 8.380 nan 0.000 0.450 155 K N 0.363 120.641 120.400 -0.203 0.000 2.228 155 K HA 0.011 4.339 4.320 0.014 0.000 0.202 155 K C 0.397 176.875 176.600 -0.203 0.000 1.051 155 K CA 0.900 57.065 56.287 -0.204 0.000 0.960 155 K CB 0.244 32.650 32.500 -0.157 0.000 0.743 155 K HN 0.204 nan 8.250 nan 0.000 0.458 156 T N 0.696 115.142 114.554 -0.180 0.000 3.466 156 T HA 0.272 4.630 4.350 0.014 0.000 0.297 156 T C -2.699 171.915 174.700 -0.142 0.000 1.640 156 T CA -1.889 60.120 62.100 -0.152 0.000 1.631 156 T CB 0.892 69.692 68.868 -0.113 0.000 0.928 156 T HN -0.125 nan 8.240 nan 0.000 0.688 157 P HA 0.526 nan 4.420 nan 0.000 0.271 157 P C 0.235 177.468 177.300 -0.110 0.000 1.216 157 P CA 0.342 63.350 63.100 -0.153 0.000 0.776 157 P CB 1.258 32.833 31.700 -0.208 0.000 0.881 158 G N 0.752 109.512 108.800 -0.066 0.000 2.677 158 G HA2 0.225 4.193 3.960 0.014 0.000 0.291 158 G HA3 0.225 4.193 3.960 0.014 0.000 0.291 158 G C -1.168 173.732 174.900 0.000 0.000 1.435 158 G CA -0.452 44.626 45.100 -0.036 0.000 0.826 158 G HN 0.435 nan 8.290 nan 0.000 0.491 159 E N -0.037 120.174 120.200 0.019 0.000 2.480 159 E HA 0.331 4.689 4.350 0.014 0.000 0.258 159 E C 1.392 178.038 176.600 0.076 0.000 0.984 159 E CA 1.680 58.113 56.400 0.055 0.000 0.930 159 E CB 0.597 30.333 29.700 0.060 0.000 0.936 159 E HN 1.706 nan 8.360 nan 0.000 0.466 160 G N 3.871 112.733 108.800 0.103 0.000 2.179 160 G HA2 -0.316 3.652 3.960 0.014 0.000 0.260 160 G HA3 -0.316 3.652 3.960 0.014 0.000 0.260 160 G C 0.208 175.240 174.900 0.221 0.000 0.977 160 G CA 0.611 45.795 45.100 0.140 0.000 0.641 160 G HN 0.706 nan 8.290 nan 0.000 0.533 161 N N -1.343 117.465 118.700 0.180 0.000 2.471 161 N HA 0.543 5.291 4.740 0.014 0.000 0.288 161 N C 0.658 176.213 175.510 0.076 0.000 1.220 161 N CA -1.038 52.134 53.050 0.202 0.000 0.893 161 N CB 0.425 38.971 38.487 0.098 0.000 1.256 161 N HN 0.050 nan 8.380 nan 0.000 0.534 162 Y N 0.139 120.254 120.300 -0.310 0.000 2.352 162 Y HA 0.172 4.730 4.550 0.013 0.000 0.292 162 Y C 2.041 177.807 175.900 -0.223 0.000 1.136 162 Y CA 1.823 59.584 58.100 -0.564 0.000 1.227 162 Y CB -0.542 37.433 38.460 -0.809 0.000 0.991 162 Y HN 0.745 nan 8.280 nan 0.000 0.545 163 G N -0.173 108.514 108.800 -0.189 0.000 2.418 163 G HA2 -0.314 3.655 3.960 0.014 0.000 0.217 163 G HA3 -0.314 3.655 3.960 0.014 0.000 0.217 163 G C 1.745 176.529 174.900 -0.194 0.000 1.158 163 G CA 0.945 45.925 45.100 -0.201 0.000 0.771 163 G HN 0.320 nan 8.290 nan 0.000 0.545 164 R N 0.436 120.855 120.500 -0.136 0.000 2.075 164 R HA 0.009 4.357 4.340 0.014 0.000 0.232 164 R C 2.514 178.766 176.300 -0.080 0.000 1.126 164 R CA 2.018 58.061 56.100 -0.095 0.000 0.963 164 R CB -0.863 29.410 30.300 -0.046 0.000 0.858 164 R HN 0.466 nan 8.270 nan 0.000 0.435 165 Q N -0.628 119.117 119.800 -0.092 0.000 2.061 165 Q HA -0.163 4.185 4.340 0.014 0.000 0.204 165 Q C 1.517 177.464 176.000 -0.088 0.000 0.984 165 Q CA 2.441 58.213 55.803 -0.051 0.000 0.846 165 Q CB -0.193 28.574 28.738 0.048 0.000 0.902 165 Q HN 0.419 nan 8.270 nan 0.000 0.421 166 T N 1.338 115.705 114.554 -0.311 0.000 2.720 166 T HA -0.168 4.190 4.350 0.014 0.000 0.268 166 T C 1.778 176.580 174.700 0.170 0.000 1.037 166 T CA 1.420 63.413 62.100 -0.179 0.000 1.144 166 T CB -0.244 68.456 68.868 -0.279 0.000 0.864 166 T HN 0.240 nan 8.240 nan 0.000 0.444 167 L N 0.577 121.881 121.223 0.135 0.000 1.989 167 L HA -0.150 4.198 4.340 0.014 0.000 0.211 167 L C 2.959 180.005 176.870 0.294 0.000 1.071 167 L CA 1.422 56.400 54.840 0.229 0.000 0.749 167 L CB -1.092 40.983 42.059 0.027 0.000 0.890 167 L HN 0.260 nan 8.230 nan 0.000 0.431 168 T N -2.290 112.392 114.554 0.214 0.000 2.720 168 T HA -0.281 4.077 4.350 0.014 0.000 0.268 168 T C 1.764 176.764 174.700 0.499 0.000 1.037 168 T CA 1.765 64.062 62.100 0.330 0.000 1.144 168 T CB -0.397 68.514 68.868 0.072 0.000 0.864 168 T HN 0.489 nan 8.240 nan 0.000 0.444 169 H N 1.126 120.338 119.070 0.237 0.000 2.293 169 H HA -0.051 4.513 4.556 0.014 0.000 0.300 169 H C 2.310 177.687 175.328 0.083 0.000 1.082 169 H CA 1.545 57.690 56.048 0.162 0.000 1.308 169 H CB 0.128 29.965 29.762 0.125 0.000 1.375 169 H HN 0.129 nan 8.280 nan 0.000 0.495 170 E N 0.511 120.965 120.200 0.423 0.000 2.110 170 E HA -0.135 4.223 4.350 0.014 0.000 0.193 170 E C 2.493 179.200 176.600 0.179 0.000 0.988 170 E CA 0.956 57.573 56.400 0.361 0.000 0.804 170 E CB -0.129 29.772 29.700 0.335 0.000 0.745 170 E HN 0.637 nan 8.360 nan 0.000 0.458 171 I N 0.874 121.550 120.570 0.177 0.000 2.286 171 I HA -0.188 3.990 4.170 0.014 0.000 0.248 171 I C 2.470 178.402 176.117 -0.307 0.000 1.115 171 I CA 1.238 62.527 61.300 -0.018 0.000 1.392 171 I CB -0.538 37.498 38.000 0.061 0.000 1.065 171 I HN 0.115 nan 8.210 nan 0.000 0.418 172 G N 0.114 108.698 108.800 -0.360 0.000 2.440 172 G HA2 -0.265 3.703 3.960 0.014 0.000 0.218 172 G HA3 -0.265 3.703 3.960 0.014 0.000 0.218 172 G C 1.525 176.177 174.900 -0.414 0.000 1.154 172 G CA 0.787 45.478 45.100 -0.683 0.000 0.767 172 G HN 0.360 nan 8.290 nan 0.000 0.552 173 H N 0.865 119.805 119.070 -0.217 0.000 2.353 173 H HA -0.111 4.453 4.556 0.013 0.000 0.300 173 H C 3.037 178.273 175.328 -0.153 0.000 1.090 173 H CA 1.960 57.893 56.048 -0.192 0.000 1.327 173 H CB -0.893 28.783 29.762 -0.143 0.000 1.383 173 H HN 0.516 nan 8.280 nan 0.000 0.508 174 T N -0.491 114.085 114.554 0.036 0.000 2.849 174 T HA -0.106 4.252 4.350 0.014 0.000 0.270 174 T C 2.118 176.851 174.700 0.055 0.000 1.066 174 T CA 0.937 63.061 62.100 0.040 0.000 1.130 174 T CB -0.607 68.310 68.868 0.082 0.000 0.864 174 T HN 0.204 nan 8.240 nan 0.000 0.481 175 L N 0.356 121.580 121.223 0.002 0.000 2.492 175 L HA 0.348 4.697 4.340 0.014 0.000 0.223 175 L C 2.122 179.002 176.870 0.016 0.000 1.132 175 L CA 0.629 55.525 54.840 0.093 0.000 0.850 175 L CB -0.318 41.711 42.059 -0.049 0.000 0.966 175 L HN 0.648 nan 8.230 nan 0.000 0.454 176 G N -0.301 108.439 108.800 -0.101 0.000 2.175 176 G HA2 -0.173 3.796 3.960 0.014 0.000 0.182 176 G HA3 -0.173 3.796 3.960 0.014 0.000 0.182 176 G C 0.052 174.885 174.900 -0.112 0.000 1.003 176 G CA -0.634 44.391 45.100 -0.126 0.000 0.666 176 G HN 0.104 nan 8.290 nan 0.000 0.506 177 L N 1.608 122.755 121.223 -0.126 0.000 2.350 177 L HA 0.646 4.994 4.340 0.014 0.000 0.275 177 L C 0.703 177.526 176.870 -0.078 0.000 1.099 177 L CA -0.507 54.258 54.840 -0.125 0.000 0.808 177 L CB 1.491 43.447 42.059 -0.172 0.000 1.149 177 L HN 0.144 nan 8.230 nan 0.000 0.442 178 S N -0.502 115.152 115.700 -0.076 0.000 2.745 178 S HA 0.386 4.865 4.470 0.014 0.000 0.292 178 S C -0.328 174.199 174.600 -0.121 0.000 1.133 178 S CA -0.727 57.419 58.200 -0.091 0.000 0.998 178 S CB 0.877 64.024 63.200 -0.089 0.000 1.087 178 S HN 0.490 nan 8.310 nan 0.000 0.551 179 H N 1.013 120.057 119.070 -0.043 0.000 2.836 179 H HA 0.061 4.625 4.556 0.013 0.000 0.368 179 H C -1.528 173.682 175.328 -0.197 0.000 1.164 179 H CA -1.361 54.561 56.048 -0.210 0.000 1.425 179 H CB 0.157 29.616 29.762 -0.504 0.000 1.414 179 H HN 0.363 nan 8.280 nan 0.000 0.614 180 P HA -0.030 nan 4.420 nan 0.000 0.225 180 P C 0.209 177.563 177.300 0.089 0.000 1.148 180 P CA 1.042 64.240 63.100 0.163 0.000 0.779 180 P CB 0.538 32.401 31.700 0.272 0.000 0.780 181 G N -1.363 107.283 108.800 -0.256 0.000 2.680 181 G HA2 0.289 4.257 3.960 0.014 0.000 0.290 181 G HA3 0.289 4.257 3.960 0.014 0.000 0.290 181 G C -1.438 173.208 174.900 -0.423 0.000 1.355 181 G CA -0.361 44.614 45.100 -0.207 0.000 0.903 181 G HN -0.303 nan 8.290 nan 0.000 0.474 182 D N 1.094 121.427 120.400 -0.111 0.000 2.508 182 D HA 0.343 4.991 4.640 0.014 0.000 0.224 182 D C -0.421 175.944 176.300 0.108 0.000 1.171 182 D CA 0.540 54.522 54.000 -0.030 0.000 1.006 182 D CB -0.258 40.560 40.800 0.030 0.000 1.073 182 D HN 0.436 nan 8.370 nan 0.000 0.513 190 P HA 0.547 nan 4.420 nan 0.000 0.277 190 P C -0.186 177.028 177.300 -0.142 0.000 1.240 190 P CA 0.120 63.233 63.100 0.022 0.000 0.798 190 P CB 1.290 33.104 31.700 0.190 0.000 0.979 191 T N -2.652 111.584 114.554 -0.530 0.000 2.696 191 T HA 0.148 4.507 4.350 0.014 0.000 0.291 191 T C 0.682 174.363 174.700 -1.698 0.000 1.095 191 T CA -0.547 60.926 62.100 -1.045 0.000 1.026 191 T CB 0.391 68.959 68.868 -0.500 0.000 1.390 191 T HN 0.309 nan 8.240 nan 0.000 0.513 192 Y N 0.905 120.141 120.300 -1.772 0.000 2.298 192 Y HA -0.091 4.467 4.550 0.012 0.000 0.287 192 Y C 2.715 178.171 175.900 -0.739 0.000 1.164 192 Y CA 1.805 59.053 58.100 -1.421 0.000 1.229 192 Y CB -0.159 37.897 38.460 -0.673 0.000 0.977 192 Y HN 0.618 nan 8.280 nan 0.000 0.538 193 R N 0.604 120.768 120.500 -0.559 0.000 2.127 193 R HA -0.165 4.183 4.340 0.014 0.000 0.238 193 R C 0.813 176.881 176.300 -0.387 0.000 1.134 193 R CA 1.836 57.691 56.100 -0.408 0.000 0.975 193 R CB -0.471 29.677 30.300 -0.254 0.000 0.865 193 R HN 0.464 nan 8.270 nan 0.000 0.447 194 D N 0.462 120.632 120.400 -0.383 0.000 2.349 194 D HA 0.043 4.691 4.640 0.014 0.000 0.224 194 D C 0.280 176.508 176.300 -0.119 0.000 1.029 194 D CA 0.275 54.166 54.000 -0.181 0.000 0.879 194 D CB 0.122 40.894 40.800 -0.047 0.000 0.906 194 D HN 0.214 nan 8.370 nan 0.000 0.528 195 A N 0.532 123.150 122.820 -0.337 0.000 2.483 195 A HA 0.115 4.443 4.320 0.014 0.000 0.238 195 A C 1.526 178.975 177.584 -0.225 0.000 1.070 195 A CA -0.240 51.667 52.037 -0.215 0.000 0.770 195 A CB 0.894 19.554 19.000 -0.566 0.000 1.008 195 A HN 0.018 nan 8.150 nan 0.000 0.497 196 V N 1.207 121.041 119.914 -0.134 0.000 2.788 196 V HA 0.057 4.185 4.120 0.014 0.000 0.251 196 V C 0.399 176.362 176.094 -0.218 0.000 1.068 196 V CA 2.023 64.264 62.300 -0.099 0.000 1.090 196 V CB -1.172 30.683 31.823 0.053 0.000 0.710 196 V HN 0.865 nan 8.190 nan 0.000 0.467 197 Y N -3.821 116.221 120.300 -0.429 0.000 2.609 197 Y HA 0.779 5.337 4.550 0.013 0.000 0.342 197 Y C 0.793 176.496 175.900 -0.328 0.000 1.058 197 Y CA -0.712 57.015 58.100 -0.621 0.000 1.055 197 Y CB 1.138 38.769 38.460 -1.382 0.000 1.292 197 Y HN -0.202 nan 8.280 nan 0.000 0.476 198 A N 0.596 123.307 122.820 -0.182 0.000 1.930 198 A HA -0.051 4.277 4.320 0.014 0.000 0.217 198 A C 1.201 178.752 177.584 -0.055 0.000 1.175 198 A CA 1.613 53.606 52.037 -0.074 0.000 0.627 198 A CB -0.714 18.273 19.000 -0.021 0.000 0.815 198 A HN 0.856 nan 8.150 nan 0.000 0.443 199 E N 0.677 120.789 120.200 -0.147 0.000 2.416 199 E HA 0.022 4.380 4.350 0.014 0.000 0.189 199 E C -0.211 176.285 176.600 -0.172 0.000 1.091 199 E CA 0.021 56.203 56.400 -0.363 0.000 0.889 199 E CB -0.062 29.261 29.700 -0.628 0.000 1.015 199 E HN 0.403 nan 8.360 nan 0.000 0.479 200 D N 1.720 121.878 120.400 -0.403 0.000 2.545 200 D HA 0.001 4.649 4.640 0.014 0.000 0.227 200 D C -0.586 175.913 176.300 0.332 0.000 1.150 200 D CA 0.124 54.032 54.000 -0.152 0.000 1.046 200 D CB -0.329 40.318 40.800 -0.256 0.000 1.098 200 D HN 0.118 nan 8.370 nan 0.000 0.502 201 T N -1.062 113.689 114.554 0.329 0.000 2.821 201 T HA 0.392 4.750 4.350 0.014 0.000 0.306 201 T C 0.815 175.698 174.700 0.306 0.000 1.313 201 T CA -0.974 61.318 62.100 0.321 0.000 1.012 201 T CB 1.077 70.071 68.868 0.211 0.000 1.298 201 T HN 0.127 nan 8.240 nan 0.000 0.502 202 R N 0.346 120.979 120.500 0.222 0.000 2.343 202 R HA 0.270 4.618 4.340 0.014 0.000 0.202 202 R C 1.836 178.282 176.300 0.243 0.000 1.023 202 R CA 0.570 56.816 56.100 0.243 0.000 1.084 202 R CB -0.438 30.019 30.300 0.260 0.000 0.956 202 R HN 0.721 nan 8.270 nan 0.000 0.478 203 A N -0.533 122.370 122.820 0.139 0.000 2.132 203 A HA 0.004 4.332 4.320 0.014 0.000 0.213 203 A C 0.994 178.528 177.584 -0.084 0.000 1.154 203 A CA 0.586 52.642 52.037 0.031 0.000 0.753 203 A CB 0.103 18.895 19.000 -0.346 0.000 0.826 203 A HN 0.300 nan 8.150 nan 0.000 0.469 204 Y N -1.507 118.947 120.300 0.256 0.000 2.526 204 Y HA 0.356 4.916 4.550 0.017 0.000 0.265 204 Y C 0.923 176.980 175.900 0.262 0.000 1.092 204 Y CA 0.508 58.796 58.100 0.313 0.000 1.277 204 Y CB 0.688 39.333 38.460 0.307 0.000 1.228 204 Y HN 0.205 nan 8.280 nan 0.000 0.507 205 S N -0.232 115.693 115.700 0.376 0.000 2.546 205 S HA 0.342 4.820 4.470 0.014 0.000 0.272 205 S C 0.313 175.057 174.600 0.241 0.000 1.140 205 S CA -0.499 57.868 58.200 0.280 0.000 0.920 205 S CB 1.281 64.656 63.200 0.291 0.000 1.083 205 S HN 0.124 nan 8.310 nan 0.000 0.476 206 V N 3.397 123.431 119.914 0.200 0.000 3.573 206 V HA 0.142 4.270 4.120 0.014 0.000 0.270 206 V C 1.441 177.706 176.094 0.284 0.000 1.221 206 V CA 0.613 63.055 62.300 0.237 0.000 1.163 206 V CB -0.655 31.279 31.823 0.185 0.000 0.847 206 V HN 0.793 nan 8.190 nan 0.000 0.468 207 M N 0.523 120.207 119.600 0.141 0.000 2.447 207 M HA 0.227 4.715 4.480 0.014 0.000 0.264 207 M C 1.330 177.698 176.300 0.113 0.000 1.095 207 M CA 0.585 55.853 55.300 -0.053 0.000 1.125 207 M CB -0.728 31.807 32.600 -0.109 0.000 1.389 207 M HN 0.500 nan 8.290 nan 0.000 0.459 208 S N 0.244 116.016 115.700 0.119 0.000 2.593 208 S HA 0.144 4.623 4.470 0.014 0.000 0.269 208 S C 0.189 174.696 174.600 -0.155 0.000 1.334 208 S CA -0.349 57.826 58.200 -0.040 0.000 1.015 208 S CB 0.417 63.661 63.200 0.073 0.000 0.912 208 S HN 0.433 nan 8.310 nan 0.000 0.541 209 Y N -0.103 119.822 120.300 -0.626 0.000 2.660 209 Y HA 0.434 4.993 4.550 0.014 0.000 0.254 209 Y C -0.325 175.270 175.900 -0.508 0.000 1.176 209 Y CA -1.333 56.434 58.100 -0.556 0.000 1.195 209 Y CB -0.407 37.767 38.460 -0.476 0.000 1.190 209 Y HN 0.446 nan 8.280 nan 0.000 0.535 210 W N 0.875 122.293 121.300 0.196 0.000 2.438 210 W HA 0.545 5.212 4.660 0.011 0.000 0.324 210 W C 0.555 177.100 176.519 0.043 0.000 1.119 210 W CA -1.362 56.040 57.345 0.096 0.000 1.221 210 W CB 1.178 30.719 29.460 0.135 0.000 1.253 210 W HN -0.164 nan 8.180 nan 0.000 0.555 211 S N 2.342 118.176 115.700 0.223 0.000 2.560 211 S HA -0.105 4.373 4.470 0.014 0.000 0.284 211 S C 1.532 176.090 174.600 -0.071 0.000 1.327 211 S CA -0.184 58.039 58.200 0.039 0.000 1.055 211 S CB 0.767 63.953 63.200 -0.023 0.000 0.868 211 S HN 0.622 nan 8.310 nan 0.000 0.506 212 E N 4.472 124.565 120.200 -0.178 0.000 2.265 212 E HA -0.208 4.151 4.350 0.014 0.000 0.196 212 E C 1.165 177.572 176.600 -0.322 0.000 0.996 212 E CA 1.206 57.406 56.400 -0.334 0.000 0.832 212 E CB -0.279 28.924 29.700 -0.828 0.000 0.756 212 E HN 0.786 nan 8.360 nan 0.000 0.491 213 K N 0.658 120.898 120.400 -0.266 0.000 2.211 213 K HA -0.071 4.257 4.320 0.014 0.000 0.204 213 K C 1.893 178.359 176.600 -0.223 0.000 1.047 213 K CA 1.161 57.320 56.287 -0.213 0.000 0.935 213 K CB -0.163 32.242 32.500 -0.158 0.000 0.728 213 K HN 0.164 nan 8.250 nan 0.000 0.452 214 N N 0.584 119.092 118.700 -0.319 0.000 2.289 214 N HA -0.100 4.648 4.740 0.014 0.000 0.184 214 N C 1.419 176.710 175.510 -0.365 0.000 1.016 214 N CA 1.713 54.462 53.050 -0.501 0.000 0.872 214 N CB -0.034 37.736 38.487 -1.195 0.000 0.973 214 N HN 0.366 nan 8.380 nan 0.000 0.433 215 T N -3.888 110.535 114.554 -0.218 0.000 3.069 215 T HA 0.430 4.789 4.350 0.014 0.000 0.252 215 T C 1.290 175.978 174.700 -0.019 0.000 1.053 215 T CA 0.397 62.465 62.100 -0.052 0.000 0.964 215 T CB 0.892 69.835 68.868 0.125 0.000 1.005 215 T HN 0.250 nan 8.240 nan 0.000 0.532 216 G N 0.838 109.594 108.800 -0.073 0.000 2.218 216 G HA2 -0.216 3.753 3.960 0.014 0.000 0.216 216 G HA3 -0.216 3.753 3.960 0.014 0.000 0.216 216 G C -0.055 174.830 174.900 -0.026 0.000 0.994 216 G CA -0.486 44.599 45.100 -0.026 0.000 0.637 216 G HN 0.567 nan 8.290 nan 0.000 0.505 217 Q N -0.060 119.675 119.800 -0.109 0.000 2.421 217 Q HA 0.541 4.889 4.340 0.014 0.000 0.255 217 Q C 0.313 176.191 176.000 -0.203 0.000 1.013 217 Q CA 0.177 55.887 55.803 -0.155 0.000 0.895 217 Q CB 1.613 30.090 28.738 -0.434 0.000 1.271 217 Q HN 0.288 nan 8.270 nan 0.000 0.460 218 V N 3.922 123.808 119.914 -0.046 0.000 2.293 218 V HA 0.180 4.308 4.120 0.014 0.000 0.275 218 V C -0.431 175.784 176.094 0.201 0.000 1.021 218 V CA -0.206 62.097 62.300 0.005 0.000 0.815 218 V CB 0.192 32.024 31.823 0.016 0.000 1.025 218 V HN 0.731 nan 8.190 nan 0.000 0.448 219 F N 1.550 121.444 119.950 -0.094 0.000 2.721 219 F HA 0.133 4.668 4.527 0.013 0.000 0.301 219 F C 1.699 177.436 175.800 -0.105 0.000 1.096 219 F CA -0.279 57.654 58.000 -0.112 0.000 1.308 219 F CB -0.125 38.795 39.000 -0.133 0.000 1.086 219 F HN 0.468 nan 8.300 nan 0.000 0.587 220 T N -0.255 114.346 114.554 0.079 0.000 2.869 220 T HA 0.464 4.822 4.350 0.014 0.000 0.295 220 T C -0.190 174.513 174.700 0.004 0.000 0.987 220 T CA -0.446 61.666 62.100 0.020 0.000 1.109 220 T CB 1.922 70.788 68.868 -0.003 0.000 0.932 220 T HN -0.022 nan 8.240 nan 0.000 0.518 221 K N 1.377 121.776 120.400 -0.001 0.000 2.498 221 K HA 0.385 4.713 4.320 0.014 0.000 0.254 221 K C -0.082 176.521 176.600 0.005 0.000 0.933 221 K CA -0.775 55.508 56.287 -0.007 0.000 0.806 221 K CB 1.950 34.441 32.500 -0.015 0.000 1.301 221 K HN 0.894 nan 8.250 nan 0.000 0.432 222 T N 1.248 115.805 114.554 0.006 0.000 3.549 222 T HA -0.235 4.123 4.350 0.014 0.000 0.398 222 T C 0.888 175.594 174.700 0.010 0.000 0.766 222 T CA 1.951 64.058 62.100 0.011 0.000 2.007 222 T CB -1.601 67.279 68.868 0.019 0.000 1.727 222 T HN 1.120 nan 8.240 nan 0.000 0.693 223 G N 0.949 109.752 108.800 0.005 0.000 2.228 223 G HA2 -0.297 3.671 3.960 0.014 0.000 0.270 223 G HA3 -0.297 3.671 3.960 0.014 0.000 0.270 223 G C -0.208 174.696 174.900 0.007 0.000 0.976 223 G CA 0.990 46.093 45.100 0.005 0.000 0.636 223 G HN 0.847 nan 8.290 nan 0.000 0.542 224 E N -0.345 119.861 120.200 0.010 0.000 2.227 224 E HA 0.598 4.956 4.350 0.014 0.000 0.268 224 E C 0.408 177.011 176.600 0.006 0.000 0.907 224 E CA -0.190 56.219 56.400 0.015 0.000 0.786 224 E CB 1.767 31.483 29.700 0.027 0.000 1.191 224 E HN 0.445 nan 8.360 nan 0.000 0.411 225 G N 0.508 109.305 108.800 -0.005 0.000 2.400 225 G HA2 0.648 4.616 3.960 0.014 0.000 0.333 225 G HA3 0.648 4.616 3.960 0.014 0.000 0.333 225 G C -1.005 173.839 174.900 -0.093 0.000 1.143 225 G CA -0.477 44.592 45.100 -0.052 0.000 0.914 225 G HN 0.516 nan 8.290 nan 0.000 0.480 226 A N 0.524 123.259 122.820 -0.141 0.000 2.346 226 A HA 0.893 5.221 4.320 0.014 0.000 0.313 226 A C -1.693 175.707 177.584 -0.307 0.000 1.140 226 A CA -0.730 51.239 52.037 -0.113 0.000 0.826 226 A CB 1.235 20.213 19.000 -0.036 0.000 1.332 226 A HN 0.668 nan 8.150 nan 0.000 0.457 227 Y N -0.365 120.012 120.300 0.127 0.000 2.442 227 Y HA 0.566 5.124 4.550 0.013 0.000 0.344 227 Y C 0.607 176.559 175.900 0.087 0.000 0.976 227 Y CA -0.384 57.815 58.100 0.166 0.000 1.040 227 Y CB 2.034 40.630 38.460 0.227 0.000 1.228 227 Y HN 0.880 nan 8.280 nan 0.000 0.451 228 A N 1.398 124.341 122.820 0.206 0.000 2.488 228 A HA 0.285 4.613 4.320 0.014 0.000 0.249 228 A C 0.769 178.375 177.584 0.036 0.000 1.083 228 A CA 0.075 52.154 52.037 0.070 0.000 0.768 228 A CB 0.200 19.227 19.000 0.045 0.000 1.017 228 A HN 0.892 nan 8.150 nan 0.000 0.496 229 S N 0.947 116.611 115.700 -0.060 0.000 2.470 229 S HA 0.286 4.764 4.470 0.014 0.000 0.225 229 S C 0.966 175.363 174.600 -0.338 0.000 1.006 229 S CA 0.846 58.969 58.200 -0.128 0.000 0.934 229 S CB -0.064 63.086 63.200 -0.083 0.000 0.778 229 S HN 1.109 nan 8.310 nan 0.000 0.517 230 A N 1.509 123.981 122.820 -0.580 0.000 2.387 230 A HA 0.741 5.069 4.320 0.014 0.000 0.303 230 A C -2.974 174.252 177.584 -0.597 0.000 1.145 230 A CA -2.179 49.350 52.037 -0.846 0.000 0.801 230 A CB 0.312 18.280 19.000 -1.720 0.000 1.342 230 A HN -0.015 nan 8.150 nan 0.000 0.440 231 P HA 0.208 nan 4.420 nan 0.000 0.264 231 P C -0.626 176.524 177.300 -0.251 0.000 1.183 231 P CA 0.560 63.305 63.100 -0.591 0.000 0.763 231 P CB 0.227 31.403 31.700 -0.873 0.000 0.807 232 L N 2.716 123.888 121.223 -0.085 0.000 2.440 232 L HA 0.279 4.627 4.340 0.014 0.000 0.262 232 L C 2.023 178.943 176.870 0.084 0.000 1.072 232 L CA -0.918 53.943 54.840 0.036 0.000 0.798 232 L CB 0.121 42.246 42.059 0.111 0.000 1.307 232 L HN 0.231 nan 8.230 nan 0.000 0.475 233 L N 0.556 121.849 121.223 0.116 0.000 2.021 233 L HA -0.264 4.084 4.340 0.014 0.000 0.215 233 L C 1.763 178.727 176.870 0.157 0.000 1.074 233 L CA 2.144 57.052 54.840 0.112 0.000 0.760 233 L CB -0.547 41.553 42.059 0.067 0.000 0.889 233 L HN 0.624 nan 8.230 nan 0.000 0.433 234 D N -0.696 119.839 120.400 0.225 0.000 2.162 234 D HA -0.129 4.520 4.640 0.014 0.000 0.203 234 D C 1.845 178.246 176.300 0.170 0.000 0.967 234 D CA 1.166 55.294 54.000 0.214 0.000 0.840 234 D CB -0.304 40.666 40.800 0.284 0.000 0.972 234 D HN 0.436 nan 8.370 nan 0.000 0.482 235 D N 0.540 121.044 120.400 0.174 0.000 2.117 235 D HA -0.098 4.551 4.640 0.014 0.000 0.197 235 D C 2.285 178.698 176.300 0.187 0.000 0.987 235 D CA 0.497 54.619 54.000 0.204 0.000 0.829 235 D CB -0.149 40.751 40.800 0.167 0.000 0.961 235 D HN 0.273 nan 8.370 nan 0.000 0.460 236 I N 1.300 121.925 120.570 0.092 0.000 2.226 236 I HA -0.252 3.926 4.170 0.014 0.000 0.245 236 I C 2.544 178.668 176.117 0.012 0.000 1.100 236 I CA 1.087 62.401 61.300 0.023 0.000 1.374 236 I CB -0.208 37.785 38.000 -0.011 0.000 1.057 236 I HN -0.080 nan 8.210 nan 0.000 0.413 237 A N 0.647 123.496 122.820 0.048 0.000 1.898 237 A HA -0.114 4.214 4.320 0.014 0.000 0.216 237 A C 2.542 180.142 177.584 0.028 0.000 1.181 237 A CA 1.715 53.773 52.037 0.035 0.000 0.620 237 A CB -0.795 18.241 19.000 0.060 0.000 0.819 237 A HN 0.422 nan 8.150 nan 0.000 0.442 238 A N -0.822 122.031 122.820 0.056 0.000 1.877 238 A HA -0.049 4.279 4.320 0.014 0.000 0.216 238 A C 2.303 179.892 177.584 0.009 0.000 1.186 238 A CA 1.837 53.893 52.037 0.033 0.000 0.620 238 A CB -1.069 17.967 19.000 0.060 0.000 0.822 238 A HN 0.747 nan 8.150 nan 0.000 0.443 239 V N -0.120 119.840 119.914 0.077 0.000 2.871 239 V HA -0.192 3.936 4.120 0.014 0.000 0.256 239 V C 2.286 178.410 176.094 0.051 0.000 1.082 239 V CA 2.167 64.524 62.300 0.095 0.000 1.105 239 V CB -0.554 31.442 31.823 0.287 0.000 0.713 239 V HN 0.696 nan 8.190 nan 0.000 0.473 240 Q N -0.383 119.417 119.800 -0.000 0.000 2.245 240 Q HA -0.170 4.178 4.340 0.014 0.000 0.201 240 Q C 2.213 178.189 176.000 -0.041 0.000 0.955 240 Q CA 1.348 57.127 55.803 -0.040 0.000 0.870 240 Q CB -0.136 28.533 28.738 -0.115 0.000 0.945 240 Q HN 0.599 nan 8.270 nan 0.000 0.461 241 K N 1.179 121.546 120.400 -0.055 0.000 2.097 241 K HA -0.133 4.195 4.320 0.014 0.000 0.206 241 K C 1.901 178.416 176.600 -0.141 0.000 1.049 241 K CA 0.869 57.113 56.287 -0.072 0.000 0.933 241 K CB 0.044 32.505 32.500 -0.065 0.000 0.717 241 K HN 0.160 nan 8.250 nan 0.000 0.442 242 L N -0.479 120.586 121.223 -0.264 0.000 2.044 242 L HA -0.132 4.217 4.340 0.014 0.000 0.205 242 L C 1.502 178.042 176.870 -0.550 0.000 1.075 242 L CA 1.159 55.673 54.840 -0.543 0.000 0.747 242 L CB -0.205 41.246 42.059 -1.013 0.000 0.903 242 L HN 0.209 nan 8.230 nan 0.000 0.435 243 Y N -0.652 119.650 120.300 0.003 0.000 2.481 243 Y HA 0.469 5.028 4.550 0.015 0.000 0.247 243 Y C 1.041 176.944 175.900 0.005 0.000 1.151 243 Y CA -0.199 57.906 58.100 0.007 0.000 1.238 243 Y CB 0.199 38.660 38.460 0.003 0.000 1.179 243 Y HN 0.149 nan 8.280 nan 0.000 0.524 244 G N 0.858 109.710 108.800 0.088 0.000 2.705 244 G HA2 0.150 4.119 3.960 0.014 0.000 0.686 244 G HA3 0.150 4.119 3.960 0.014 0.000 0.686 244 G C -0.321 174.608 174.900 0.048 0.000 1.285 244 G CA -0.848 44.292 45.100 0.068 0.000 0.800 244 G HN 0.554 nan 8.290 nan 0.000 0.611 245 A N 0.999 123.841 122.820 0.036 0.000 2.388 245 A HA 0.617 4.945 4.320 0.014 0.000 0.257 245 A C 0.711 178.363 177.584 0.113 0.000 1.095 245 A CA 0.199 52.233 52.037 -0.005 0.000 0.791 245 A CB 0.623 19.690 19.000 0.112 0.000 1.029 245 A HN 1.404 nan 8.150 nan 0.000 0.489 246 N N 2.454 121.232 118.700 0.130 0.000 2.645 246 N HA 0.226 4.974 4.740 0.014 0.000 0.233 246 N C 0.286 176.095 175.510 0.498 0.000 1.058 246 N CA -0.173 53.031 53.050 0.257 0.000 0.942 246 N CB 0.199 38.810 38.487 0.206 0.000 1.210 246 N HN 0.595 nan 8.380 nan 0.000 0.512 247 L N 1.859 123.300 121.223 0.363 0.000 2.552 247 L HA 0.083 4.431 4.340 0.014 0.000 0.227 247 L C 1.463 178.436 176.870 0.173 0.000 1.146 247 L CA 0.583 55.591 54.840 0.281 0.000 0.858 247 L CB 0.078 42.250 42.059 0.189 0.000 0.969 247 L HN 0.473 nan 8.230 nan 0.000 0.451 248 E N -0.752 119.552 120.200 0.173 0.000 2.442 248 E HA 0.001 4.359 4.350 0.014 0.000 0.195 248 E C 0.343 177.015 176.600 0.119 0.000 1.030 248 E CA 0.031 56.500 56.400 0.115 0.000 0.869 248 E CB 0.289 30.049 29.700 0.100 0.000 0.857 248 E HN 0.268 nan 8.360 nan 0.000 0.505 249 T N 1.526 116.197 114.554 0.195 0.000 2.853 249 T HA 0.079 4.437 4.350 0.014 0.000 0.298 249 T C 0.182 174.933 174.700 0.085 0.000 0.978 249 T CA -0.010 62.204 62.100 0.189 0.000 1.152 249 T CB 0.359 69.447 68.868 0.367 0.000 0.914 249 T HN 0.195 nan 8.240 nan 0.000 0.539 250 R N 1.043 121.574 120.500 0.052 0.000 3.333 250 R HA -0.227 4.121 4.340 0.014 0.000 0.256 250 R C 1.009 177.287 176.300 -0.036 0.000 1.010 250 R CA 0.450 56.547 56.100 -0.005 0.000 0.680 250 R CB -1.750 28.556 30.300 0.010 0.000 1.102 250 R HN 0.776 nan 8.270 nan 0.000 0.440 251 A N 0.250 123.058 122.820 -0.021 0.000 2.238 251 A HA -0.030 4.299 4.320 0.014 0.000 0.208 251 A C 0.803 178.368 177.584 -0.032 0.000 1.177 251 A CA 0.820 52.839 52.037 -0.029 0.000 0.804 251 A CB -0.032 18.966 19.000 -0.004 0.000 0.823 251 A HN 0.562 nan 8.150 nan 0.000 0.482 252 D N -0.759 119.619 120.400 -0.038 0.000 2.564 252 D HA 0.265 4.913 4.640 0.014 0.000 0.273 252 D C -1.110 175.157 176.300 -0.055 0.000 1.192 252 D CA -0.870 53.106 54.000 -0.040 0.000 1.080 252 D CB -0.229 40.548 40.800 -0.038 0.000 1.160 252 D HN -0.085 nan 8.370 nan 0.000 0.607 253 D N -0.558 119.808 120.400 -0.056 0.000 2.425 253 D HA 0.332 4.980 4.640 0.014 0.000 0.247 253 D C -0.306 175.929 176.300 -0.108 0.000 1.147 253 D CA 0.447 54.408 54.000 -0.066 0.000 0.879 253 D CB 0.632 41.399 40.800 -0.054 0.000 1.179 253 D HN 0.217 nan 8.370 nan 0.000 0.456 254 T N 0.616 115.090 114.554 -0.134 0.000 2.900 254 T HA 0.519 4.877 4.350 0.014 0.000 0.295 254 T C -0.335 174.175 174.700 -0.317 0.000 1.044 254 T CA -0.748 61.186 62.100 -0.277 0.000 0.995 254 T CB 1.764 70.402 68.868 -0.383 0.000 1.072 254 T HN -0.015 nan 8.240 nan 0.000 0.473 255 V N 2.613 122.278 119.914 -0.416 0.000 2.495 255 V HA 0.518 4.647 4.120 0.014 0.000 0.298 255 V C -1.305 174.451 176.094 -0.562 0.000 1.031 255 V CA -0.888 61.216 62.300 -0.326 0.000 0.871 255 V CB 0.962 32.665 31.823 -0.200 0.000 0.988 255 V HN 0.813 nan 8.190 nan 0.000 0.432 256 Y N 2.311 122.466 120.300 -0.241 0.000 2.446 256 Y HA 0.825 5.384 4.550 0.015 0.000 0.338 256 Y C 0.983 176.782 175.900 -0.168 0.000 1.055 256 Y CA 0.751 58.680 58.100 -0.285 0.000 1.101 256 Y CB 2.041 40.269 38.460 -0.387 0.000 1.221 256 Y HN 0.962 nan 8.280 nan 0.000 0.460 257 G N 1.198 110.050 108.800 0.086 0.000 2.709 257 G HA2 -0.232 3.736 3.960 0.014 0.000 0.228 257 G HA3 -0.232 3.736 3.960 0.014 0.000 0.228 257 G C -0.842 173.993 174.900 -0.107 0.000 1.215 257 G CA -0.859 44.335 45.100 0.157 0.000 1.003 257 G HN 0.401 nan 8.290 nan 0.000 0.584 258 F N 2.901 122.861 119.950 0.017 0.000 2.418 258 F HA 0.443 4.978 4.527 0.013 0.000 0.341 258 F C 1.593 177.345 175.800 -0.080 0.000 1.120 258 F CA 0.838 58.804 58.000 -0.056 0.000 1.232 258 F CB 0.597 39.537 39.000 -0.100 0.000 1.175 258 F HN 0.529 nan 8.300 nan 0.000 0.569 259 N N 0.247 119.002 118.700 0.091 0.000 2.708 259 N HA -0.232 4.516 4.740 0.014 0.000 0.249 259 N C -0.135 175.334 175.510 -0.069 0.000 1.097 259 N CA 0.720 53.770 53.050 -0.000 0.000 0.710 259 N CB -1.363 37.122 38.487 -0.004 0.000 1.032 259 N HN 0.446 nan 8.380 nan 0.000 0.551 260 S N 0.087 115.726 115.700 -0.101 0.000 2.560 260 S HA 0.238 4.716 4.470 0.014 0.000 0.284 260 S C 1.403 175.885 174.600 -0.196 0.000 1.327 260 S CA 0.716 58.810 58.200 -0.177 0.000 1.055 260 S CB 0.583 63.679 63.200 -0.175 0.000 0.868 260 S HN 0.413 nan 8.310 nan 0.000 0.506 261 T N 1.503 115.894 114.554 -0.271 0.000 3.182 261 T HA 0.448 4.806 4.350 0.014 0.000 0.277 261 T C 1.074 175.604 174.700 -0.283 0.000 1.013 261 T CA 0.100 62.062 62.100 -0.229 0.000 0.900 261 T CB 0.261 69.009 68.868 -0.199 0.000 1.098 261 T HN 0.550 nan 8.240 nan 0.000 0.543 262 A N 1.590 124.186 122.820 -0.372 0.000 2.119 262 A HA 0.247 4.576 4.320 0.014 0.000 0.216 262 A C 1.212 178.696 177.584 -0.167 0.000 1.152 262 A CA 0.672 52.504 52.037 -0.341 0.000 0.708 262 A CB -0.606 18.139 19.000 -0.424 0.000 0.805 262 A HN 0.554 nan 8.150 nan 0.000 0.460 263 D N -1.275 119.028 120.400 -0.161 0.000 2.800 263 D HA -0.122 4.527 4.640 0.014 0.000 0.232 263 D C -0.519 175.684 176.300 -0.161 0.000 1.137 263 D CA 0.712 54.634 54.000 -0.129 0.000 0.718 263 D CB -0.740 40.007 40.800 -0.089 0.000 1.084 263 D HN 0.424 nan 8.370 nan 0.000 0.432 264 R N 0.114 120.461 120.500 -0.256 0.000 2.538 264 R HA 0.206 4.554 4.340 0.014 0.000 0.292 264 R C 1.082 177.050 176.300 -0.553 0.000 1.008 264 R CA -0.188 55.605 56.100 -0.512 0.000 0.896 264 R CB 1.501 31.216 30.300 -0.975 0.000 1.187 264 R HN 0.052 nan 8.270 nan 0.000 0.440 265 D N 2.868 123.018 120.400 -0.416 0.000 2.133 265 D HA -0.227 4.421 4.640 0.014 0.000 0.195 265 D C 1.385 177.555 176.300 -0.217 0.000 0.997 265 D CA 1.677 55.540 54.000 -0.228 0.000 0.840 265 D CB -0.395 40.355 40.800 -0.084 0.000 0.947 265 D HN 0.592 nan 8.370 nan 0.000 0.452 266 F N -1.573 118.299 119.950 -0.131 0.000 2.604 266 F HA 0.126 4.661 4.527 0.014 0.000 0.298 266 F C 1.293 177.027 175.800 -0.110 0.000 1.131 266 F CA -0.110 57.818 58.000 -0.120 0.000 1.457 266 F CB -0.783 38.095 39.000 -0.203 0.000 1.095 266 F HN -0.179 nan 8.300 nan 0.000 0.574 267 Y N 0.602 120.653 120.300 -0.416 0.000 2.457 267 Y HA 0.306 4.864 4.550 0.013 0.000 0.263 267 Y C 0.904 176.673 175.900 -0.219 0.000 1.164 267 Y CA -1.134 56.699 58.100 -0.445 0.000 1.274 267 Y CB -0.315 37.871 38.460 -0.456 0.000 1.097 267 Y HN 0.107 nan 8.280 nan 0.000 0.523 268 S N 0.756 116.448 115.700 -0.014 0.000 2.454 268 S HA 0.833 5.311 4.470 0.014 0.000 0.306 268 S C -0.488 174.052 174.600 -0.100 0.000 1.100 268 S CA -0.496 57.660 58.200 -0.073 0.000 1.087 268 S CB 0.755 63.890 63.200 -0.108 0.000 1.019 268 S HN 0.189 nan 8.310 nan 0.000 0.480 269 A N 2.943 125.585 122.820 -0.297 0.000 2.342 269 A HA 0.686 5.014 4.320 0.014 0.000 0.323 269 A C 0.677 177.914 177.584 -0.577 0.000 1.125 269 A CA -0.390 51.314 52.037 -0.555 0.000 0.785 269 A CB 1.230 19.523 19.000 -1.177 0.000 1.221 269 A HN 1.060 nan 8.150 nan 0.000 0.463 270 T N -2.098 112.302 114.554 -0.257 0.000 3.058 270 T HA 0.424 4.782 4.350 0.014 0.000 0.278 270 T C 0.435 175.226 174.700 0.152 0.000 0.974 270 T CA 0.575 62.668 62.100 -0.012 0.000 0.893 270 T CB -0.550 68.316 68.868 -0.004 0.000 1.138 270 T HN 1.633 nan 8.240 nan 0.000 0.529 271 S N 0.484 116.281 115.700 0.161 0.000 2.596 271 S HA 0.511 4.990 4.470 0.014 0.000 0.270 271 S C 0.916 175.683 174.600 0.279 0.000 1.155 271 S CA 0.118 58.452 58.200 0.223 0.000 0.827 271 S CB 1.421 64.695 63.200 0.124 0.000 1.130 271 S HN 0.331 nan 8.310 nan 0.000 0.467 272 S N 0.222 116.051 115.700 0.216 0.000 2.547 272 S HA -0.050 4.428 4.470 0.014 0.000 0.235 272 S C 1.356 176.203 174.600 0.412 0.000 0.980 272 S CA 1.254 59.634 58.200 0.300 0.000 0.941 272 S CB -1.219 62.086 63.200 0.175 0.000 0.763 272 S HN 1.211 nan 8.310 nan 0.000 0.532 273 T N -1.933 112.786 114.554 0.275 0.000 3.086 273 T HA 0.220 4.578 4.350 0.014 0.000 0.250 273 T C -0.108 174.721 174.700 0.215 0.000 1.074 273 T CA -0.519 61.706 62.100 0.209 0.000 0.988 273 T CB -0.296 68.645 68.868 0.121 0.000 0.988 273 T HN 0.116 nan 8.240 nan 0.000 0.530 274 D N 2.573 123.150 120.400 0.294 0.000 2.423 274 D HA 0.172 4.821 4.640 0.014 0.000 0.238 274 D C 0.059 176.476 176.300 0.195 0.000 1.142 274 D CA 0.316 54.447 54.000 0.219 0.000 0.884 274 D CB 0.717 41.625 40.800 0.180 0.000 1.199 274 D HN 0.307 nan 8.370 nan 0.000 0.438 275 K N 2.247 122.701 120.400 0.089 0.000 2.299 275 K HA 0.332 4.661 4.320 0.014 0.000 0.268 275 K C -0.425 176.166 176.600 -0.014 0.000 1.075 275 K CA -0.450 55.833 56.287 -0.007 0.000 0.936 275 K CB 0.821 33.307 32.500 -0.022 0.000 1.228 275 K HN 0.227 nan 8.250 nan 0.000 0.454 276 L N 4.666 125.858 121.223 -0.051 0.000 2.307 276 L HA 0.531 4.879 4.340 0.014 0.000 0.282 276 L C -0.031 176.699 176.870 -0.233 0.000 1.051 276 L CA -0.740 54.099 54.840 -0.001 0.000 0.804 276 L CB 0.901 42.997 42.059 0.062 0.000 1.197 276 L HN 0.458 nan 8.230 nan 0.000 0.431 277 I N 4.590 125.075 120.570 -0.142 0.000 2.517 277 I HA 0.369 4.547 4.170 0.014 0.000 0.280 277 I C -0.974 175.146 176.117 0.004 0.000 1.061 277 I CA -0.323 60.796 61.300 -0.302 0.000 1.091 277 I CB 0.951 38.700 38.000 -0.418 0.000 1.205 277 I HN 0.417 nan 8.210 nan 0.000 0.459 278 F N 2.900 122.848 119.950 -0.003 0.000 2.713 278 F HA 0.749 5.284 4.527 0.014 0.000 0.311 278 F C -0.978 174.884 175.800 0.103 0.000 1.141 278 F CA -1.263 56.792 58.000 0.093 0.000 0.939 278 F CB 1.615 40.810 39.000 0.326 0.000 1.325 278 F HN 0.114 nan 8.300 nan 0.000 0.453 279 S N 1.218 117.204 115.700 0.477 0.000 2.519 279 S HA 0.708 5.186 4.470 0.014 0.000 0.309 279 S C -1.370 173.504 174.600 0.458 0.000 1.100 279 S CA -0.558 57.831 58.200 0.314 0.000 1.059 279 S CB 1.246 64.527 63.200 0.134 0.000 1.008 279 S HN 0.688 nan 8.310 nan 0.000 0.478 280 V N 6.528 126.623 119.914 0.302 0.000 2.455 280 V HA 0.307 4.435 4.120 0.014 0.000 0.273 280 V C -0.087 176.083 176.094 0.127 0.000 1.045 280 V CA -0.384 61.928 62.300 0.020 0.000 0.976 280 V CB 0.436 32.039 31.823 -0.366 0.000 0.993 280 V HN 0.841 nan 8.190 nan 0.000 0.475 281 W N 6.535 127.857 121.300 0.038 0.000 2.532 281 W HA 0.546 5.213 4.660 0.012 0.000 0.321 281 W C -1.311 175.245 176.519 0.062 0.000 1.037 281 W CA -0.594 56.792 57.345 0.070 0.000 1.220 281 W CB 1.659 31.204 29.460 0.141 0.000 1.361 281 W HN 0.613 nan 8.180 nan 0.000 0.468 282 D N 3.046 122.805 120.400 -1.069 0.000 2.947 282 D HA 0.252 4.900 4.640 0.014 0.000 0.224 282 D C 0.236 176.041 176.300 -0.825 0.000 1.230 282 D CA -0.341 53.264 54.000 -0.659 0.000 0.871 282 D CB 2.220 42.839 40.800 -0.302 0.000 1.671 282 D HN 0.605 nan 8.370 nan 0.000 0.507 283 G N 1.129 109.646 108.800 -0.470 0.000 3.088 283 G HA2 0.504 4.472 3.960 0.014 0.000 0.217 283 G HA3 0.504 4.472 3.960 0.014 0.000 0.217 283 G C 0.609 175.411 174.900 -0.164 0.000 1.159 283 G CA 0.429 45.345 45.100 -0.307 0.000 0.760 283 G HN 0.695 nan 8.290 nan 0.000 0.550 284 G N -2.462 106.250 108.800 -0.147 0.000 2.316 284 G HA2 0.606 4.575 3.960 0.014 0.000 0.296 284 G HA3 0.606 4.575 3.960 0.014 0.000 0.296 284 G C -0.120 174.742 174.900 -0.063 0.000 1.399 284 G CA 0.341 45.392 45.100 -0.083 0.000 0.833 284 G HN 1.647 nan 8.290 nan 0.000 0.565 285 G N -0.604 108.171 108.800 -0.042 0.000 2.566 285 G HA2 0.304 4.272 3.960 0.014 0.000 0.599 285 G HA3 0.304 4.272 3.960 0.014 0.000 0.599 285 G C -0.583 174.301 174.900 -0.027 0.000 1.292 285 G CA 0.181 45.261 45.100 -0.034 0.000 0.922 285 G HN 1.757 nan 8.290 nan 0.000 0.514 286 N N 0.965 119.651 118.700 -0.023 0.000 2.501 286 N HA 0.502 5.250 4.740 0.014 0.000 0.245 286 N C -1.023 174.478 175.510 -0.016 0.000 0.974 286 N CA -0.505 52.538 53.050 -0.012 0.000 0.941 286 N CB 0.744 39.227 38.487 -0.006 0.000 1.122 286 N HN 0.497 nan 8.380 nan 0.000 0.507 287 D N 1.773 122.171 120.400 -0.004 0.000 2.269 287 D HA 0.404 5.052 4.640 0.014 0.000 0.244 287 D C -0.493 175.819 176.300 0.021 0.000 0.992 287 D CA -0.186 53.822 54.000 0.013 0.000 0.894 287 D CB 1.934 42.772 40.800 0.063 0.000 1.248 287 D HN 0.328 nan 8.370 nan 0.000 0.468 288 T N 0.872 115.437 114.554 0.018 0.000 2.886 288 T HA 0.396 4.754 4.350 0.014 0.000 0.292 288 T C 0.032 174.723 174.700 -0.014 0.000 1.012 288 T CA -0.647 61.449 62.100 -0.007 0.000 0.982 288 T CB 1.152 69.994 68.868 -0.043 0.000 1.018 288 T HN 0.086 nan 8.240 nan 0.000 0.451 289 L N 3.165 124.335 121.223 -0.089 0.000 2.261 289 L HA 0.406 4.754 4.340 0.014 0.000 0.289 289 L C -0.027 176.556 176.870 -0.479 0.000 1.059 289 L CA -0.640 54.010 54.840 -0.318 0.000 0.816 289 L CB 0.562 42.428 42.059 -0.320 0.000 1.191 289 L HN 0.579 nan 8.230 nan 0.000 0.431 290 D N 3.871 123.982 120.400 -0.481 0.000 2.427 290 D HA 0.221 4.869 4.640 0.014 0.000 0.226 290 D C -0.464 175.742 176.300 -0.156 0.000 1.076 290 D CA -0.333 53.516 54.000 -0.252 0.000 0.849 290 D CB 0.856 41.612 40.800 -0.074 0.000 1.052 290 D HN 0.188 nan 8.370 nan 0.000 0.515 291 F N 1.618 121.732 119.950 0.273 0.000 2.855 291 F HA 0.098 4.633 4.527 0.013 0.000 0.317 291 F C 2.087 177.990 175.800 0.172 0.000 1.169 291 F CA -0.510 57.732 58.000 0.404 0.000 1.299 291 F CB 0.000 39.254 39.000 0.423 0.000 0.962 291 F HN 0.276 nan 8.300 nan 0.000 0.506 292 S N -1.326 114.427 115.700 0.088 0.000 2.515 292 S HA -0.026 4.452 4.470 0.014 0.000 0.231 292 S C 2.039 176.373 174.600 -0.444 0.000 0.987 292 S CA 0.885 59.008 58.200 -0.128 0.000 0.936 292 S CB -0.386 62.719 63.200 -0.159 0.000 0.766 292 S HN 0.379 nan 8.310 nan 0.000 0.528 293 G N -0.037 108.026 108.800 -1.229 0.000 3.141 293 G HA2 0.368 4.336 3.960 0.014 0.000 0.218 293 G HA3 0.368 4.336 3.960 0.014 0.000 0.218 293 G C -0.203 174.228 174.900 -0.782 0.000 1.170 293 G CA -0.416 43.782 45.100 -1.503 0.000 0.769 293 G HN 0.384 nan 8.290 nan 0.000 0.546 294 F N 0.577 120.445 119.950 -0.135 0.000 2.425 294 F HA 0.386 4.922 4.527 0.014 0.000 0.331 294 F C 1.397 177.184 175.800 -0.021 0.000 1.085 294 F CA -1.202 56.812 58.000 0.023 0.000 1.028 294 F CB 2.206 41.275 39.000 0.114 0.000 1.177 294 F HN 0.014 nan 8.300 nan 0.000 0.487 295 S N -0.526 115.292 115.700 0.197 0.000 2.539 295 S HA 0.185 4.663 4.470 0.014 0.000 0.221 295 S C 0.274 174.914 174.600 0.066 0.000 0.987 295 S CA -0.439 57.814 58.200 0.088 0.000 0.929 295 S CB -0.279 62.952 63.200 0.051 0.000 0.832 295 S HN 0.608 nan 8.310 nan 0.000 0.492 296 Q N 2.497 122.336 119.800 0.066 0.000 2.443 296 Q HA 0.390 4.738 4.340 0.014 0.000 0.232 296 Q C -0.458 175.529 176.000 -0.023 0.000 1.026 296 Q CA -0.242 55.556 55.803 -0.008 0.000 0.924 296 Q CB 0.183 28.878 28.738 -0.071 0.000 1.256 296 Q HN 0.207 nan 8.270 nan 0.000 0.519 297 N N 1.987 120.657 118.700 -0.051 0.000 2.452 297 N HA 0.024 4.772 4.740 0.014 0.000 0.266 297 N C -0.775 174.668 175.510 -0.112 0.000 1.209 297 N CA 0.230 53.238 53.050 -0.070 0.000 0.929 297 N CB 0.452 38.890 38.487 -0.082 0.000 1.063 297 N HN 0.384 nan 8.380 nan 0.000 0.472 298 Q N 1.420 121.154 119.800 -0.109 0.000 2.399 298 Q HA 0.498 4.846 4.340 0.014 0.000 0.276 298 Q C -0.620 175.249 176.000 -0.218 0.000 1.098 298 Q CA -0.842 54.869 55.803 -0.153 0.000 0.827 298 Q CB 2.406 31.101 28.738 -0.072 0.000 1.386 298 Q HN 0.293 nan 8.270 nan 0.000 0.443 299 K N 1.820 122.025 120.400 -0.326 0.000 2.535 299 K HA 0.520 4.848 4.320 0.014 0.000 0.253 299 K C -1.144 175.300 176.600 -0.260 0.000 0.953 299 K CA -0.213 55.717 56.287 -0.595 0.000 0.863 299 K CB 1.272 32.813 32.500 -1.597 0.000 1.111 299 K HN 0.434 nan 8.250 nan 0.000 0.431 300 I N 2.453 123.015 120.570 -0.013 0.000 2.382 300 I HA 0.225 4.403 4.170 0.014 0.000 0.286 300 I C -0.585 175.697 176.117 0.274 0.000 1.002 300 I CA -0.787 60.630 61.300 0.195 0.000 1.135 300 I CB 1.386 39.531 38.000 0.242 0.000 1.288 300 I HN 0.481 nan 8.210 nan 0.000 0.448 301 N N 6.655 125.548 118.700 0.321 0.000 2.372 301 N HA 0.311 5.060 4.740 0.014 0.000 0.285 301 N C -0.001 175.608 175.510 0.165 0.000 1.008 301 N CA -0.539 52.665 53.050 0.257 0.000 0.880 301 N CB 1.913 40.552 38.487 0.253 0.000 1.239 301 N HN 0.438 nan 8.380 nan 0.000 0.484 302 L N 1.890 123.195 121.223 0.137 0.000 2.591 302 L HA 0.170 4.518 4.340 0.014 0.000 0.228 302 L C 0.445 177.357 176.870 0.070 0.000 1.133 302 L CA 0.502 55.401 54.840 0.099 0.000 0.880 302 L CB -1.351 40.768 42.059 0.099 0.000 1.033 302 L HN 0.473 nan 8.230 nan 0.000 0.450 303 T N 1.362 115.957 114.554 0.069 0.000 2.916 303 T HA 0.330 4.688 4.350 0.014 0.000 0.303 303 T C 0.775 175.493 174.700 0.029 0.000 1.025 303 T CA -0.290 61.840 62.100 0.050 0.000 1.142 303 T CB 1.235 70.128 68.868 0.042 0.000 0.947 303 T HN 0.334 nan 8.240 nan 0.000 0.544 304 A N 2.405 125.243 122.820 0.030 0.000 2.540 304 A HA 0.494 4.822 4.320 0.014 0.000 0.239 304 A C 1.634 179.230 177.584 0.020 0.000 1.061 304 A CA 0.230 52.281 52.037 0.023 0.000 0.758 304 A CB -0.807 18.216 19.000 0.039 0.000 0.991 304 A HN 1.610 nan 8.150 nan 0.000 0.502 305 G N 1.211 110.008 108.800 -0.006 0.000 2.199 305 G HA2 -0.177 3.791 3.960 0.014 0.000 0.254 305 G HA3 -0.177 3.791 3.960 0.014 0.000 0.254 305 G C 0.588 175.444 174.900 -0.073 0.000 0.982 305 G CA 1.010 46.101 45.100 -0.014 0.000 0.632 305 G HN 2.175 nan 8.290 nan 0.000 0.529 306 S N -0.618 115.024 115.700 -0.096 0.000 2.722 306 S HA 0.862 5.340 4.470 0.014 0.000 0.292 306 S C -0.330 174.100 174.600 -0.284 0.000 1.135 306 S CA -0.829 57.334 58.200 -0.062 0.000 1.003 306 S CB 1.951 65.160 63.200 0.016 0.000 1.067 306 S HN 0.421 nan 8.310 nan 0.000 0.546 307 F N 0.252 120.131 119.950 -0.119 0.000 2.507 307 F HA 0.676 5.209 4.527 0.011 0.000 0.327 307 F C 0.719 176.473 175.800 -0.077 0.000 1.068 307 F CA -0.376 57.465 58.000 -0.264 0.000 0.965 307 F CB 2.454 40.920 39.000 -0.892 0.000 1.192 307 F HN 0.623 nan 8.300 nan 0.000 0.476 308 S N 0.060 115.865 115.700 0.175 0.000 2.634 308 S HA 0.485 4.963 4.470 0.014 0.000 0.296 308 S C -1.830 172.862 174.600 0.153 0.000 1.104 308 S CA -0.871 57.504 58.200 0.293 0.000 0.920 308 S CB 1.761 65.041 63.200 0.134 0.000 1.111 308 S HN 0.365 nan 8.310 nan 0.000 0.493 309 D N 1.724 122.172 120.400 0.080 0.000 2.461 309 D HA 0.525 5.173 4.640 0.014 0.000 0.240 309 D C -1.044 175.117 176.300 -0.232 0.000 1.094 309 D CA -0.056 53.911 54.000 -0.053 0.000 0.868 309 D CB 1.348 42.116 40.800 -0.053 0.000 1.062 309 D HN 0.103 nan 8.370 nan 0.000 0.530 310 V N 0.693 120.390 119.914 -0.362 0.000 2.680 310 V HA 0.668 4.796 4.120 0.014 0.000 0.309 310 V C 1.126 176.789 176.094 -0.718 0.000 1.052 310 V CA -0.468 61.485 62.300 -0.579 0.000 0.908 310 V CB 1.853 33.141 31.823 -0.891 0.000 1.001 310 V HN 0.792 nan 8.190 nan 0.000 0.431 311 G N 2.955 111.148 108.800 -1.012 0.000 2.160 311 G HA2 0.064 4.032 3.960 0.014 0.000 0.251 311 G HA3 0.064 4.032 3.960 0.014 0.000 0.251 311 G C 1.121 175.585 174.900 -0.727 0.000 1.008 311 G CA 0.714 44.793 45.100 -1.702 0.000 0.724 311 G HN 2.363 nan 8.290 nan 0.000 0.514 312 G N -2.144 106.404 108.800 -0.421 0.000 2.175 312 G HA2 -0.192 3.776 3.960 0.014 0.000 0.244 312 G HA3 -0.192 3.776 3.960 0.014 0.000 0.244 312 G C 0.349 175.138 174.900 -0.185 0.000 0.982 312 G CA 1.184 46.146 45.100 -0.230 0.000 0.641 312 G HN 1.055 nan 8.290 nan 0.000 0.527 313 M N 0.395 119.863 119.600 -0.220 0.000 2.811 313 M HA 0.689 5.177 4.480 0.014 0.000 0.303 313 M C 0.475 176.738 176.300 -0.063 0.000 1.227 313 M CA -0.127 55.106 55.300 -0.111 0.000 0.874 313 M CB 2.127 34.649 32.600 -0.131 0.000 1.681 313 M HN 0.383 nan 8.290 nan 0.000 0.500 314 T N -2.469 112.123 114.554 0.063 0.000 2.886 314 T HA 0.634 4.992 4.350 0.014 0.000 0.292 314 T C 0.446 175.264 174.700 0.197 0.000 1.012 314 T CA -0.210 61.950 62.100 0.101 0.000 0.982 314 T CB 1.515 70.449 68.868 0.110 0.000 1.018 314 T HN 1.098 nan 8.240 nan 0.000 0.451 315 G N 3.033 111.921 108.800 0.147 0.000 2.198 315 G HA2 -0.306 3.662 3.960 0.014 0.000 0.260 315 G HA3 -0.306 3.662 3.960 0.014 0.000 0.260 315 G C 0.630 175.612 174.900 0.135 0.000 1.025 315 G CA 0.325 45.395 45.100 -0.051 0.000 0.769 315 G HN 1.118 nan 8.290 nan 0.000 0.507 316 N N -1.066 117.650 118.700 0.025 0.000 2.282 316 N HA 0.179 4.927 4.740 0.014 0.000 0.185 316 N C 0.319 175.638 175.510 -0.317 0.000 1.099 316 N CA 0.578 53.471 53.050 -0.261 0.000 0.878 316 N CB 0.779 38.956 38.487 -0.517 0.000 0.993 316 N HN 0.391 nan 8.380 nan 0.000 0.481 317 V N 1.197 120.964 119.914 -0.245 0.000 2.656 317 V HA 0.601 4.730 4.120 0.014 0.000 0.307 317 V C -0.400 175.580 176.094 -0.191 0.000 1.051 317 V CA -0.643 61.435 62.300 -0.369 0.000 0.893 317 V CB 1.812 33.338 31.823 -0.495 0.000 0.999 317 V HN 0.477 nan 8.190 nan 0.000 0.426 318 S N 4.314 119.888 115.700 -0.210 0.000 2.607 318 S HA 0.807 5.286 4.470 0.014 0.000 0.273 318 S C -1.200 173.323 174.600 -0.128 0.000 1.148 318 S CA -0.821 57.164 58.200 -0.357 0.000 0.833 318 S CB 1.967 64.665 63.200 -0.837 0.000 1.130 318 S HN 0.444 nan 8.310 nan 0.000 0.470 319 I N 1.471 121.952 120.570 -0.148 0.000 2.433 319 I HA 0.621 4.800 4.170 0.014 0.000 0.292 319 I C 0.504 176.608 176.117 -0.023 0.000 1.001 319 I CA -0.896 60.375 61.300 -0.049 0.000 1.119 319 I CB 1.795 39.772 38.000 -0.039 0.000 1.289 319 I HN 0.972 nan 8.210 nan 0.000 0.438 320 A N 5.884 128.751 122.820 0.078 0.000 2.386 320 A HA 0.273 4.602 4.320 0.014 0.000 0.248 320 A C 0.112 177.790 177.584 0.157 0.000 1.082 320 A CA -0.249 51.881 52.037 0.155 0.000 0.789 320 A CB 0.224 19.449 19.000 0.374 0.000 1.025 320 A HN 0.747 nan 8.150 nan 0.000 0.490 321 Q N -0.400 119.489 119.800 0.148 0.000 2.333 321 Q HA 0.306 4.654 4.340 0.014 0.000 0.299 321 Q C 1.260 177.381 176.000 0.202 0.000 1.067 321 Q CA 1.338 57.223 55.803 0.137 0.000 0.943 321 Q CB 0.294 29.104 28.738 0.121 0.000 1.233 321 Q HN 1.612 nan 8.270 nan 0.000 0.401 322 G N 0.834 109.721 108.800 0.144 0.000 2.179 322 G HA2 -0.248 3.720 3.960 0.014 0.000 0.260 322 G HA3 -0.248 3.720 3.960 0.014 0.000 0.260 322 G C -0.007 174.939 174.900 0.078 0.000 0.977 322 G CA 0.089 45.279 45.100 0.150 0.000 0.641 322 G HN 0.461 nan 8.290 nan 0.000 0.533 323 V N 1.047 120.980 119.914 0.031 0.000 2.547 323 V HA 0.694 4.823 4.120 0.014 0.000 0.299 323 V C 0.373 176.432 176.094 -0.058 0.000 1.040 323 V CA -0.051 62.191 62.300 -0.098 0.000 0.913 323 V CB 1.907 33.638 31.823 -0.152 0.000 0.992 323 V HN 0.234 nan 8.190 nan 0.000 0.449 324 T N 5.973 120.483 114.554 -0.074 0.000 2.788 324 T HA 0.530 4.888 4.350 0.014 0.000 0.296 324 T C -0.410 174.263 174.700 -0.044 0.000 1.009 324 T CA -0.219 61.859 62.100 -0.036 0.000 0.949 324 T CB 0.324 69.181 68.868 -0.018 0.000 0.946 324 T HN 0.248 nan 8.240 nan 0.000 0.453 325 I N 3.477 124.031 120.570 -0.028 0.000 2.377 325 I HA 0.370 4.548 4.170 0.014 0.000 0.293 325 I C 0.944 177.069 176.117 0.013 0.000 0.987 325 I CA -0.669 60.620 61.300 -0.019 0.000 1.185 325 I CB 1.727 39.710 38.000 -0.029 0.000 1.341 325 I HN 0.611 nan 8.210 nan 0.000 0.455 326 E N 3.389 123.600 120.200 0.018 0.000 2.166 326 E HA 0.095 4.453 4.350 0.014 0.000 0.192 326 E C -0.247 176.382 176.600 0.049 0.000 0.967 326 E CA 0.771 57.191 56.400 0.033 0.000 0.840 326 E CB 0.335 30.051 29.700 0.026 0.000 0.795 326 E HN 0.533 nan 8.360 nan 0.000 0.470 327 N N -0.399 118.326 118.700 0.041 0.000 2.312 327 N HA 0.667 5.415 4.740 0.014 0.000 0.296 327 N C -1.299 174.235 175.510 0.040 0.000 1.193 327 N CA -0.587 52.493 53.050 0.050 0.000 0.773 327 N CB 2.185 40.693 38.487 0.036 0.000 1.435 327 N HN 0.006 nan 8.380 nan 0.000 0.484 328 A N 0.848 123.703 122.820 0.058 0.000 2.488 328 A HA 0.712 5.040 4.320 0.014 0.000 0.298 328 A C -1.271 176.349 177.584 0.059 0.000 1.044 328 A CA -0.567 51.499 52.037 0.049 0.000 0.693 328 A CB 0.896 19.960 19.000 0.107 0.000 1.272 328 A HN 0.573 nan 8.150 nan 0.000 0.402 329 I N 2.312 122.901 120.570 0.031 0.000 2.418 329 I HA 0.518 4.696 4.170 0.014 0.000 0.287 329 I C 0.950 177.138 176.117 0.118 0.000 1.008 329 I CA -0.460 60.867 61.300 0.045 0.000 1.104 329 I CB 2.066 40.058 38.000 -0.013 0.000 1.264 329 I HN 0.779 nan 8.210 nan 0.000 0.438 330 G N 3.490 112.365 108.800 0.126 0.000 2.588 330 G HA2 0.602 4.570 3.960 0.014 0.000 0.281 330 G HA3 0.602 4.570 3.960 0.014 0.000 0.281 330 G C 0.199 175.171 174.900 0.120 0.000 1.236 330 G CA -0.165 45.031 45.100 0.159 0.000 0.969 330 G HN 0.705 nan 8.290 nan 0.000 0.504 331 G N -1.443 107.433 108.800 0.126 0.000 2.782 331 G HA2 0.394 4.362 3.960 0.014 0.000 0.201 331 G HA3 0.394 4.362 3.960 0.014 0.000 0.201 331 G C 1.225 176.144 174.900 0.032 0.000 1.374 331 G CA 0.739 45.884 45.100 0.075 0.000 1.039 331 G HN 1.124 nan 8.290 nan 0.000 0.576 332 S N -1.094 114.616 115.700 0.017 0.000 2.593 332 S HA 0.313 4.791 4.470 0.014 0.000 0.217 332 S C 1.126 175.733 174.600 0.011 0.000 0.966 332 S CA 0.311 58.513 58.200 0.004 0.000 0.914 332 S CB -0.092 63.100 63.200 -0.013 0.000 0.776 332 S HN 0.812 nan 8.310 nan 0.000 0.523 333 G N 1.281 110.094 108.800 0.022 0.000 2.547 333 G HA2 0.413 4.381 3.960 0.014 0.000 0.291 333 G HA3 0.413 4.381 3.960 0.014 0.000 0.291 333 G C -0.589 174.310 174.900 -0.002 0.000 1.211 333 G CA -0.938 44.166 45.100 0.008 0.000 0.950 333 G HN 0.297 nan 8.290 nan 0.000 0.504 334 N N 1.658 120.348 118.700 -0.017 0.000 2.399 334 N HA 0.189 4.937 4.740 0.014 0.000 0.259 334 N C -0.739 174.746 175.510 -0.043 0.000 1.160 334 N CA 0.110 53.145 53.050 -0.025 0.000 0.946 334 N CB 1.041 39.511 38.487 -0.028 0.000 1.156 334 N HN 0.361 nan 8.380 nan 0.000 0.489 335 D N 1.180 121.559 120.400 -0.034 0.000 2.326 335 D HA 0.440 5.088 4.640 0.014 0.000 0.248 335 D C 0.343 176.605 176.300 -0.065 0.000 1.001 335 D CA -0.413 53.557 54.000 -0.051 0.000 0.961 335 D CB 1.928 42.726 40.800 -0.002 0.000 1.183 335 D HN 0.155 nan 8.370 nan 0.000 0.502 336 L N 0.989 122.147 121.223 -0.108 0.000 2.317 336 L HA 0.480 4.828 4.340 0.014 0.000 0.281 336 L C -0.794 176.062 176.870 -0.022 0.000 1.024 336 L CA -0.829 53.956 54.840 -0.091 0.000 0.810 336 L CB 1.070 43.017 42.059 -0.187 0.000 1.240 336 L HN 0.053 nan 8.230 nan 0.000 0.427 337 L N 4.749 126.001 121.223 0.049 0.000 2.404 337 L HA 0.521 4.869 4.340 0.014 0.000 0.272 337 L C -0.553 176.412 176.870 0.159 0.000 0.980 337 L CA 0.118 55.025 54.840 0.111 0.000 0.836 337 L CB 1.981 44.115 42.059 0.125 0.000 1.238 337 L HN 0.417 nan 8.230 nan 0.000 0.408 338 I N 2.627 123.306 120.570 0.182 0.000 2.355 338 I HA 0.515 4.693 4.170 0.014 0.000 0.288 338 I C 0.875 177.117 176.117 0.208 0.000 0.999 338 I CA -0.362 61.066 61.300 0.212 0.000 1.163 338 I CB 1.640 39.737 38.000 0.162 0.000 1.316 338 I HN 0.676 nan 8.210 nan 0.000 0.454 339 G N 4.538 113.480 108.800 0.236 0.000 2.535 339 G HA2 0.390 4.358 3.960 0.014 0.000 0.282 339 G HA3 0.390 4.358 3.960 0.014 0.000 0.282 339 G C -0.408 174.593 174.900 0.169 0.000 1.350 339 G CA -0.335 44.870 45.100 0.175 0.000 1.039 339 G HN 0.710 nan 8.290 nan 0.000 0.509 340 N N -2.212 116.564 118.700 0.127 0.000 3.294 340 N HA 0.266 5.014 4.740 0.014 0.000 0.355 340 N C 0.007 175.579 175.510 0.103 0.000 1.497 340 N CA -0.679 52.440 53.050 0.114 0.000 0.707 340 N CB 0.338 38.875 38.487 0.084 0.000 1.732 340 N HN 0.178 nan 8.380 nan 0.000 0.640 341 D N -0.748 119.704 120.400 0.087 0.000 2.371 341 D HA 0.210 4.858 4.640 0.014 0.000 0.221 341 D C 0.386 176.723 176.300 0.060 0.000 0.986 341 D CA 0.429 54.475 54.000 0.076 0.000 0.899 341 D CB -0.341 40.499 40.800 0.068 0.000 0.902 341 D HN 0.638 nan 8.370 nan 0.000 0.530 342 A N 0.292 123.146 122.820 0.055 0.000 2.249 342 A HA 0.649 4.977 4.320 0.014 0.000 0.281 342 A C 0.236 177.849 177.584 0.047 0.000 1.127 342 A CA -0.164 51.900 52.037 0.045 0.000 0.833 342 A CB 0.306 19.329 19.000 0.038 0.000 1.140 342 A HN 0.120 nan 8.150 nan 0.000 0.502 343 A N 0.689 123.533 122.820 0.041 0.000 2.444 343 A HA 0.453 4.781 4.320 0.014 0.000 0.273 343 A C 0.045 177.661 177.584 0.053 0.000 1.136 343 A CA -0.195 51.868 52.037 0.043 0.000 0.799 343 A CB -0.866 18.154 19.000 0.034 0.000 1.081 343 A HN 0.787 nan 8.150 nan 0.000 0.509 344 N N 0.584 119.324 118.700 0.066 0.000 2.384 344 N HA 0.543 5.291 4.740 0.014 0.000 0.301 344 N C -1.181 174.390 175.510 0.102 0.000 1.133 344 N CA -0.744 52.354 53.050 0.080 0.000 0.853 344 N CB 2.204 40.747 38.487 0.092 0.000 1.241 344 N HN 0.303 nan 8.380 nan 0.000 0.502 345 V N 2.557 122.540 119.914 0.115 0.000 2.328 345 V HA 0.336 4.464 4.120 0.014 0.000 0.278 345 V C -0.500 175.699 176.094 0.175 0.000 1.021 345 V CA -0.473 61.927 62.300 0.167 0.000 0.838 345 V CB 0.261 32.184 31.823 0.167 0.000 0.999 345 V HN 0.453 nan 8.190 nan 0.000 0.447 346 L N 6.105 127.464 121.223 0.226 0.000 2.325 346 L HA 0.598 4.946 4.340 0.014 0.000 0.281 346 L C -0.123 176.912 176.870 0.273 0.000 1.004 346 L CA -0.531 54.436 54.840 0.212 0.000 0.823 346 L CB 1.709 43.889 42.059 0.201 0.000 1.236 346 L HN 0.493 nan 8.230 nan 0.000 0.415 347 K N 2.050 122.570 120.400 0.200 0.000 2.394 347 K HA 0.346 4.675 4.320 0.014 0.000 0.260 347 K C 0.742 177.429 176.600 0.145 0.000 0.967 347 K CA -0.439 55.962 56.287 0.191 0.000 0.855 347 K CB 2.329 34.849 32.500 0.033 0.000 1.101 347 K HN 0.766 nan 8.250 nan 0.000 0.433 348 G N 1.978 110.878 108.800 0.167 0.000 2.430 348 G HA2 0.149 4.118 3.960 0.014 0.000 0.216 348 G HA3 0.149 4.118 3.960 0.014 0.000 0.216 348 G C 0.750 175.692 174.900 0.071 0.000 1.146 348 G CA 0.683 45.845 45.100 0.103 0.000 0.793 348 G HN 0.939 nan 8.290 nan 0.000 0.537 349 G N -0.367 108.470 108.800 0.063 0.000 2.598 349 G HA2 0.260 4.228 3.960 0.014 0.000 0.244 349 G HA3 0.260 4.228 3.960 0.014 0.000 0.244 349 G C 0.500 175.412 174.900 0.021 0.000 1.302 349 G CA 0.099 45.213 45.100 0.023 0.000 0.903 349 G HN 1.409 nan 8.290 nan 0.000 0.575 350 A N -0.692 122.130 122.820 0.002 0.000 2.346 350 A HA 0.898 5.227 4.320 0.014 0.000 0.255 350 A C 1.750 179.338 177.584 0.006 0.000 1.113 350 A CA 1.953 53.990 52.037 -0.000 0.000 0.798 350 A CB -0.107 18.886 19.000 -0.011 0.000 1.073 350 A HN 3.042 nan 8.150 nan 0.000 0.502 351 G N -0.391 108.412 108.800 0.005 0.000 2.707 351 G HA2 -0.058 3.911 3.960 0.014 0.000 0.686 351 G HA3 -0.058 3.911 3.960 0.014 0.000 0.686 351 G C -0.813 174.089 174.900 0.004 0.000 1.315 351 G CA -0.328 44.774 45.100 0.005 0.000 0.832 351 G HN 0.990 nan 8.290 nan 0.000 0.573 352 N N 2.003 120.703 118.700 -0.000 0.000 2.500 352 N HA 0.379 5.127 4.740 0.014 0.000 0.236 352 N C -0.533 174.960 175.510 -0.029 0.000 1.022 352 N CA -0.238 52.807 53.050 -0.007 0.000 0.935 352 N CB 0.862 39.352 38.487 0.004 0.000 1.147 352 N HN 0.509 nan 8.380 nan 0.000 0.512 353 D N 1.308 121.677 120.400 -0.052 0.000 2.268 353 D HA 0.429 5.077 4.640 0.014 0.000 0.249 353 D C 0.335 176.568 176.300 -0.112 0.000 1.008 353 D CA -0.242 53.720 54.000 -0.065 0.000 0.939 353 D CB 2.075 42.848 40.800 -0.045 0.000 1.170 353 D HN 0.255 nan 8.370 nan 0.000 0.468 354 I N 1.700 122.224 120.570 -0.077 0.000 2.418 354 I HA 0.362 4.540 4.170 0.014 0.000 0.287 354 I C -0.363 175.739 176.117 -0.025 0.000 1.008 354 I CA -0.573 60.688 61.300 -0.066 0.000 1.104 354 I CB 1.437 39.425 38.000 -0.020 0.000 1.264 354 I HN 0.065 nan 8.210 nan 0.000 0.438 355 I N 6.428 126.978 120.570 -0.034 0.000 2.465 355 I HA 0.309 4.487 4.170 0.014 0.000 0.291 355 I C -1.279 174.924 176.117 0.143 0.000 1.014 355 I CA -0.769 60.574 61.300 0.071 0.000 1.093 355 I CB 2.028 40.076 38.000 0.080 0.000 1.267 355 I HN 0.459 nan 8.210 nan 0.000 0.431 356 Y N 4.823 125.136 120.300 0.022 0.000 2.363 356 Y HA 0.483 5.042 4.550 0.015 0.000 0.325 356 Y C 0.844 176.748 175.900 0.007 0.000 0.984 356 Y CA -0.581 57.509 58.100 -0.017 0.000 1.248 356 Y CB 1.805 40.282 38.460 0.029 0.000 1.116 356 Y HN 0.655 nan 8.280 nan 0.000 0.470 357 G N 2.992 111.665 108.800 -0.212 0.000 2.430 357 G HA2 0.303 4.271 3.960 0.014 0.000 0.216 357 G HA3 0.303 4.271 3.960 0.014 0.000 0.216 357 G C 0.862 175.710 174.900 -0.087 0.000 1.146 357 G CA 0.609 45.667 45.100 -0.070 0.000 0.793 357 G HN 1.356 nan 8.290 nan 0.000 0.537 358 G N -0.834 107.752 108.800 -0.355 0.000 2.562 358 G HA2 0.242 4.210 3.960 0.014 0.000 0.250 358 G HA3 0.242 4.210 3.960 0.014 0.000 0.250 358 G C 0.679 175.586 174.900 0.012 0.000 1.269 358 G CA -0.036 45.020 45.100 -0.073 0.000 0.919 358 G HN 1.249 nan 8.290 nan 0.000 0.574 359 G N -0.784 108.065 108.800 0.082 0.000 2.667 359 G HA2 0.689 4.657 3.960 0.014 0.000 0.250 359 G HA3 0.689 4.657 3.960 0.014 0.000 0.250 359 G C 1.185 176.119 174.900 0.058 0.000 1.212 359 G CA 1.663 46.807 45.100 0.073 0.000 0.874 359 G HN 2.675 nan 8.290 nan 0.000 0.561 360 G N -1.566 107.264 108.800 0.050 0.000 2.795 360 G HA2 0.392 4.360 3.960 0.014 0.000 0.664 360 G HA3 0.392 4.360 3.960 0.014 0.000 0.664 360 G C 0.099 175.019 174.900 0.033 0.000 1.381 360 G CA -0.031 45.092 45.100 0.039 0.000 0.853 360 G HN 2.040 nan 8.290 nan 0.000 0.545 361 A N 1.072 123.905 122.820 0.022 0.000 2.343 361 A HA 0.599 4.927 4.320 0.014 0.000 0.305 361 A C 0.289 177.886 177.584 0.022 0.000 1.308 361 A CA -0.015 52.028 52.037 0.011 0.000 0.949 361 A CB 0.149 19.147 19.000 -0.003 0.000 1.148 361 A HN 0.609 nan 8.150 nan 0.000 0.545 362 D N 0.942 121.362 120.400 0.032 0.000 2.387 362 D HA 0.479 5.127 4.640 0.014 0.000 0.255 362 D C -0.585 175.733 176.300 0.031 0.000 1.081 362 D CA -0.155 53.873 54.000 0.045 0.000 0.994 362 D CB 1.990 42.824 40.800 0.057 0.000 1.127 362 D HN 0.195 nan 8.370 nan 0.000 0.513 363 V N 1.877 121.824 119.914 0.055 0.000 2.350 363 V HA 0.327 4.455 4.120 0.014 0.000 0.285 363 V C -0.151 175.992 176.094 0.081 0.000 1.014 363 V CA -0.608 61.709 62.300 0.028 0.000 0.831 363 V CB 1.199 33.072 31.823 0.083 0.000 1.000 363 V HN 0.250 nan 8.190 nan 0.000 0.433 364 L N 4.424 125.631 121.223 -0.025 0.000 2.322 364 L HA 0.606 4.954 4.340 0.014 0.000 0.281 364 L C -1.287 175.608 176.870 0.041 0.000 1.014 364 L CA -0.352 54.556 54.840 0.113 0.000 0.815 364 L CB 2.004 44.140 42.059 0.129 0.000 1.247 364 L HN 0.564 nan 8.230 nan 0.000 0.421 365 W N 1.601 123.032 121.300 0.218 0.000 2.475 365 W HA 0.499 5.167 4.660 0.013 0.000 0.320 365 W C 0.979 177.686 176.519 0.315 0.000 1.022 365 W CA -0.570 56.901 57.345 0.211 0.000 1.240 365 W CB 1.842 31.376 29.460 0.123 0.000 1.328 365 W HN 0.625 nan 8.180 nan 0.000 0.439 366 G N 1.669 110.845 108.800 0.628 0.000 2.430 366 G HA2 0.351 4.320 3.960 0.014 0.000 0.216 366 G HA3 0.351 4.320 3.960 0.014 0.000 0.216 366 G C 0.896 175.946 174.900 0.250 0.000 1.146 366 G CA 0.693 46.052 45.100 0.432 0.000 0.793 366 G HN 1.012 nan 8.290 nan 0.000 0.537 367 G N -0.761 108.202 108.800 0.271 0.000 2.642 367 G HA2 0.056 4.024 3.960 0.014 0.000 0.231 367 G HA3 0.056 4.024 3.960 0.014 0.000 0.231 367 G C 0.365 175.313 174.900 0.079 0.000 1.338 367 G CA 0.482 45.677 45.100 0.159 0.000 0.883 367 G HN 1.296 nan 8.290 nan 0.000 0.570 368 T N -1.245 113.321 114.554 0.021 0.000 2.766 368 T HA 0.685 5.044 4.350 0.014 0.000 0.295 368 T C 1.305 175.991 174.700 -0.022 0.000 1.024 368 T CA 1.113 63.192 62.100 -0.034 0.000 1.018 368 T CB 1.180 70.020 68.868 -0.048 0.000 1.002 368 T HN 2.868 nan 8.240 nan 0.000 0.532 369 G N 0.199 108.976 108.800 -0.037 0.000 2.663 369 G HA2 0.069 4.037 3.960 0.014 0.000 0.686 369 G HA3 0.069 4.037 3.960 0.014 0.000 0.686 369 G C -0.462 174.475 174.900 0.061 0.000 1.288 369 G CA -0.494 44.620 45.100 0.023 0.000 0.836 369 G HN 1.109 nan 8.290 nan 0.000 0.584 370 S N 1.890 117.653 115.700 0.106 0.000 2.399 370 S HA 0.511 4.989 4.470 0.014 0.000 0.301 370 S C -0.170 174.444 174.600 0.022 0.000 1.093 370 S CA -0.628 57.642 58.200 0.117 0.000 1.077 370 S CB 0.860 64.138 63.200 0.130 0.000 0.980 370 S HN 0.553 nan 8.310 nan 0.000 0.494 371 D N 2.063 122.444 120.400 -0.032 0.000 2.268 371 D HA 0.429 5.077 4.640 0.014 0.000 0.249 371 D C -0.392 175.746 176.300 -0.271 0.000 1.008 371 D CA -0.288 53.590 54.000 -0.204 0.000 0.939 371 D CB 1.731 42.315 40.800 -0.360 0.000 1.170 371 D HN 0.277 nan 8.370 nan 0.000 0.468 372 T N 1.101 115.448 114.554 -0.344 0.000 2.809 372 T HA 0.376 4.734 4.350 0.014 0.000 0.284 372 T C -0.443 174.069 174.700 -0.313 0.000 0.992 372 T CA -0.535 61.468 62.100 -0.163 0.000 0.957 372 T CB 0.248 69.122 68.868 0.010 0.000 0.942 372 T HN 0.077 nan 8.240 nan 0.000 0.439 373 F N 2.474 122.566 119.950 0.236 0.000 2.371 373 F HA 0.480 5.015 4.527 0.013 0.000 0.363 373 F C 0.270 176.132 175.800 0.104 0.000 1.122 373 F CA -0.985 57.113 58.000 0.162 0.000 1.129 373 F CB 0.718 39.893 39.000 0.292 0.000 1.173 373 F HN 0.176 nan 8.300 nan 0.000 0.489 374 V N 4.622 124.553 119.914 0.028 0.000 2.427 374 V HA 0.378 4.506 4.120 0.014 0.000 0.286 374 V C -0.513 175.373 176.094 -0.347 0.000 1.034 374 V CA -0.854 61.504 62.300 0.096 0.000 0.893 374 V CB 1.254 33.298 31.823 0.368 0.000 0.982 374 V HN 0.431 nan 8.190 nan 0.000 0.452 375 F N 2.284 122.374 119.950 0.233 0.000 2.427 375 F HA 0.606 5.141 4.527 0.014 0.000 0.348 375 F C 1.085 176.962 175.800 0.127 0.000 1.125 375 F CA -0.505 57.566 58.000 0.117 0.000 0.989 375 F CB 2.025 41.166 39.000 0.237 0.000 1.165 375 F HN 0.564 nan 8.300 nan 0.000 0.442 376 G N 1.710 110.678 108.800 0.279 0.000 2.921 376 G HA2 0.550 4.518 3.960 0.014 0.000 0.213 376 G HA3 0.550 4.518 3.960 0.014 0.000 0.213 376 G C -0.006 174.968 174.900 0.124 0.000 1.143 376 G CA 0.447 45.737 45.100 0.316 0.000 0.764 376 G HN 0.803 nan 8.290 nan 0.000 0.542 377 A N -1.113 121.777 122.820 0.118 0.000 2.612 377 A HA 0.560 4.888 4.320 0.014 0.000 0.293 377 A C 0.802 178.426 177.584 0.066 0.000 1.075 377 A CA -0.242 51.814 52.037 0.031 0.000 0.680 377 A CB 0.647 19.698 19.000 0.086 0.000 1.279 377 A HN 0.212 nan 8.150 nan 0.000 0.411 378 V N 1.337 121.228 119.914 -0.039 0.000 2.392 378 V HA -0.224 3.904 4.120 0.014 0.000 0.249 378 V C 2.539 178.774 176.094 0.235 0.000 1.059 378 V CA 2.938 65.305 62.300 0.111 0.000 1.051 378 V CB -0.800 31.026 31.823 0.004 0.000 0.658 378 V HN 1.142 nan 8.190 nan 0.000 0.455 379 S N -0.471 115.313 115.700 0.140 0.000 2.603 379 S HA -0.148 4.330 4.470 0.014 0.000 0.229 379 S C 1.326 176.008 174.600 0.137 0.000 0.972 379 S CA 0.978 59.251 58.200 0.122 0.000 0.935 379 S CB -0.448 62.804 63.200 0.087 0.000 0.769 379 S HN 0.570 nan 8.310 nan 0.000 0.536 380 D N 1.646 122.168 120.400 0.202 0.000 2.178 380 D HA 0.055 4.704 4.640 0.014 0.000 0.201 380 D C 0.544 176.949 176.300 0.176 0.000 0.980 380 D CA 1.071 55.189 54.000 0.196 0.000 0.842 380 D CB -0.065 40.892 40.800 0.261 0.000 0.948 380 D HN 0.444 nan 8.370 nan 0.000 0.472 381 S N -0.233 115.531 115.700 0.107 0.000 2.387 381 S HA 0.259 4.737 4.470 0.014 0.000 0.211 381 S C -0.556 173.857 174.600 -0.311 0.000 1.055 381 S CA -0.679 57.435 58.200 -0.144 0.000 1.133 381 S CB 0.119 63.145 63.200 -0.291 0.000 1.235 381 S HN 0.157 nan 8.310 nan 0.000 0.425 382 T N 1.908 116.386 114.554 -0.127 0.000 2.936 382 T HA 0.627 4.985 4.350 0.014 0.000 0.282 382 T C -2.120 172.520 174.700 -0.100 0.000 1.003 382 T CA -1.926 60.128 62.100 -0.078 0.000 1.005 382 T CB 1.077 69.946 68.868 0.002 0.000 1.097 382 T HN 0.178 nan 8.240 nan 0.000 0.532 383 P HA -0.039 nan 4.420 nan 0.000 0.219 383 P C 1.177 178.449 177.300 -0.047 0.000 1.146 383 P CA 0.962 64.028 63.100 -0.057 0.000 0.808 383 P CB 0.097 31.784 31.700 -0.023 0.000 0.779 384 K N -1.372 119.009 120.400 -0.032 0.000 2.356 384 K HA 0.289 4.618 4.320 0.014 0.000 0.195 384 K C 0.855 177.438 176.600 -0.027 0.000 1.037 384 K CA 0.278 56.550 56.287 -0.025 0.000 1.014 384 K CB 0.343 32.836 32.500 -0.012 0.000 0.815 384 K HN 0.019 nan 8.250 nan 0.000 0.507 385 A N 0.982 123.782 122.820 -0.034 0.000 3.409 385 A HA 0.599 4.927 4.320 0.014 0.000 0.282 385 A C -0.583 176.972 177.584 -0.048 0.000 1.064 385 A CA -0.535 51.485 52.037 -0.028 0.000 0.889 385 A CB 0.306 19.302 19.000 -0.006 0.000 1.251 385 A HN 0.061 nan 8.150 nan 0.000 0.538 386 A N 0.822 123.596 122.820 -0.076 0.000 2.310 386 A HA 0.633 4.961 4.320 0.014 0.000 0.299 386 A C -0.253 177.281 177.584 -0.083 0.000 1.147 386 A CA -0.431 51.534 52.037 -0.120 0.000 0.818 386 A CB 0.242 19.150 19.000 -0.155 0.000 1.096 386 A HN 0.529 nan 8.150 nan 0.000 0.495 387 D N 0.383 120.746 120.400 -0.062 0.000 2.378 387 D HA 0.274 4.922 4.640 0.014 0.000 0.238 387 D C -0.263 175.991 176.300 -0.077 0.000 1.180 387 D CA 0.679 54.671 54.000 -0.013 0.000 0.895 387 D CB 0.804 41.673 40.800 0.115 0.000 1.192 387 D HN 0.477 nan 8.370 nan 0.000 0.438 388 I N 1.076 121.593 120.570 -0.087 0.000 2.498 388 I HA 0.333 4.511 4.170 0.014 0.000 0.290 388 I C -0.972 175.018 176.117 -0.211 0.000 1.032 388 I CA -0.827 60.384 61.300 -0.149 0.000 1.073 388 I CB 1.035 38.949 38.000 -0.145 0.000 1.251 388 I HN 0.204 nan 8.210 nan 0.000 0.426 389 I N 8.616 129.022 120.570 -0.274 0.000 2.291 389 I HA 0.241 4.419 4.170 0.014 0.000 0.290 389 I C 0.934 176.835 176.117 -0.360 0.000 1.050 389 I CA -0.575 60.494 61.300 -0.386 0.000 1.245 389 I CB 0.876 38.574 38.000 -0.503 0.000 1.405 389 I HN 0.532 nan 8.210 nan 0.000 0.478 390 K N 3.567 123.621 120.400 -0.577 0.000 2.288 390 K HA -0.070 4.259 4.320 0.014 0.000 0.201 390 K C 0.407 176.706 176.600 -0.502 0.000 1.048 390 K CA 0.861 56.687 56.287 -0.769 0.000 0.956 390 K CB -0.098 31.231 32.500 -1.952 0.000 0.746 390 K HN 0.708 nan 8.250 nan 0.000 0.461 391 D N -1.157 119.091 120.400 -0.253 0.000 2.895 391 D HA 0.005 4.653 4.640 0.014 0.000 0.350 391 D C -0.478 175.870 176.300 0.081 0.000 1.389 391 D CA -0.726 53.271 54.000 -0.005 0.000 0.812 391 D CB -1.044 39.871 40.800 0.192 0.000 1.164 391 D HN -0.153 nan 8.370 nan 0.000 0.455 392 F N 1.935 121.847 119.950 -0.063 0.000 2.578 392 F HA 0.195 4.729 4.527 0.013 0.000 0.381 392 F C 0.234 176.074 175.800 0.066 0.000 1.069 392 F CA 0.485 58.487 58.000 0.004 0.000 1.231 392 F CB 0.690 39.652 39.000 -0.063 0.000 1.086 392 F HN -0.024 nan 8.300 nan 0.000 0.564 393 Q N 4.819 124.303 119.800 -0.525 0.000 2.413 393 Q HA 0.228 4.576 4.340 0.014 0.000 0.258 393 Q C -0.237 175.627 176.000 -0.228 0.000 1.037 393 Q CA -0.721 54.957 55.803 -0.208 0.000 0.764 393 Q CB 1.577 30.230 28.738 -0.142 0.000 1.217 393 Q HN 0.661 nan 8.270 nan 0.000 0.490 394 S N 1.302 117.008 115.700 0.011 0.000 2.558 394 S HA 0.307 4.785 4.470 0.014 0.000 0.288 394 S C 1.330 176.063 174.600 0.222 0.000 1.318 394 S CA 1.398 59.694 58.200 0.160 0.000 1.056 394 S CB 0.231 63.547 63.200 0.193 0.000 0.853 394 S HN 0.986 nan 8.310 nan 0.000 0.505 395 G N 3.279 112.231 108.800 0.254 0.000 2.253 395 G HA2 -0.270 3.698 3.960 0.014 0.000 0.251 395 G HA3 -0.270 3.698 3.960 0.014 0.000 0.251 395 G C 0.493 175.329 174.900 -0.106 0.000 0.998 395 G CA 0.671 45.836 45.100 0.108 0.000 0.621 395 G HN 0.667 nan 8.290 nan 0.000 0.524 396 F N 1.061 120.997 119.950 -0.024 0.000 2.537 396 F HA 0.342 4.877 4.527 0.013 0.000 0.275 396 F C 1.255 177.018 175.800 -0.061 0.000 0.947 396 F CA 0.350 58.325 58.000 -0.043 0.000 1.238 396 F CB 0.087 39.053 39.000 -0.058 0.000 1.071 396 F HN -0.040 nan 8.300 nan 0.000 0.749 397 D N 1.066 121.476 120.400 0.017 0.000 2.340 397 D HA 0.321 4.970 4.640 0.014 0.000 0.251 397 D C -0.250 176.137 176.300 0.145 0.000 1.080 397 D CA 0.040 54.033 54.000 -0.012 0.000 0.971 397 D CB 1.124 41.825 40.800 -0.165 0.000 1.137 397 D HN -0.169 nan 8.370 nan 0.000 0.475 398 K N 0.585 121.195 120.400 0.349 0.000 2.426 398 K HA 0.535 4.863 4.320 0.014 0.000 0.251 398 K C -0.578 176.402 176.600 0.635 0.000 0.941 398 K CA -0.694 55.863 56.287 0.451 0.000 0.808 398 K CB 2.252 34.922 32.500 0.284 0.000 1.265 398 K HN 0.330 nan 8.250 nan 0.000 0.432 399 I N 1.498 122.409 120.570 0.567 0.000 2.354 399 I HA 0.148 4.327 4.170 0.014 0.000 0.292 399 I C -0.357 176.029 176.117 0.449 0.000 0.989 399 I CA -0.388 61.250 61.300 0.563 0.000 1.188 399 I CB 1.459 39.681 38.000 0.369 0.000 1.342 399 I HN 0.367 nan 8.210 nan 0.000 0.457 400 D N 7.485 128.187 120.400 0.503 0.000 2.425 400 D HA 0.349 4.998 4.640 0.014 0.000 0.240 400 D C -0.157 176.376 176.300 0.389 0.000 1.080 400 D CA -0.301 53.923 54.000 0.372 0.000 0.836 400 D CB 1.585 42.574 40.800 0.315 0.000 1.125 400 D HN 0.424 nan 8.370 nan 0.000 0.525 401 L N 3.105 124.477 121.223 0.249 0.000 2.857 401 L HA 0.106 4.454 4.340 0.014 0.000 0.249 401 L C 2.199 179.091 176.870 0.037 0.000 1.172 401 L CA -0.045 54.882 54.840 0.144 0.000 0.980 401 L CB 0.290 42.395 42.059 0.076 0.000 1.299 401 L HN 0.415 nan 8.230 nan 0.000 0.535 402 T N -2.302 112.282 114.554 0.050 0.000 2.833 402 T HA -0.168 4.190 4.350 0.014 0.000 0.269 402 T C 1.965 176.574 174.700 -0.152 0.000 1.054 402 T CA 1.172 63.265 62.100 -0.012 0.000 1.135 402 T CB -0.068 68.826 68.868 0.045 0.000 0.869 402 T HN 0.306 nan 8.240 nan 0.000 0.466 403 A N 1.031 123.642 122.820 -0.348 0.000 2.019 403 A HA 0.160 4.488 4.320 0.014 0.000 0.219 403 A C 2.299 179.668 177.584 -0.359 0.000 1.164 403 A CA 1.196 52.847 52.037 -0.642 0.000 0.644 403 A CB -0.686 17.529 19.000 -1.307 0.000 0.805 403 A HN 0.655 nan 8.150 nan 0.000 0.449 404 I N -2.307 118.092 120.570 -0.285 0.000 2.385 404 I HA -0.083 4.095 4.170 0.014 0.000 0.244 404 I C 2.402 178.367 176.117 -0.255 0.000 1.089 404 I CA 1.380 62.472 61.300 -0.346 0.000 1.410 404 I CB -0.319 37.327 38.000 -0.590 0.000 1.117 404 I HN 0.156 nan 8.210 nan 0.000 0.429 405 T N 0.293 114.768 114.554 -0.132 0.000 3.067 405 T HA -0.013 4.346 4.350 0.014 0.000 0.261 405 T C 0.548 175.233 174.700 -0.025 0.000 1.110 405 T CA 0.279 62.370 62.100 -0.015 0.000 1.113 405 T CB 0.058 68.954 68.868 0.048 0.000 0.917 405 T HN 0.132 nan 8.240 nan 0.000 0.499 406 K N 0.961 121.327 120.400 -0.056 0.000 3.035 406 K HA -0.176 4.152 4.320 0.014 0.000 0.262 406 K C 0.178 176.777 176.600 -0.002 0.000 1.024 406 K CA 0.233 56.499 56.287 -0.034 0.000 0.748 406 K CB -1.860 30.623 32.500 -0.028 0.000 1.247 406 K HN 0.387 nan 8.250 nan 0.000 0.482 407 L N -2.684 118.546 121.223 0.011 0.000 4.291 407 L HA -0.209 4.139 4.340 0.014 0.000 0.413 407 L C 1.555 178.441 176.870 0.026 0.000 1.162 407 L CA 1.833 56.691 54.840 0.029 0.000 0.961 407 L CB -2.067 40.012 42.059 0.034 0.000 2.095 407 L HN 0.563 nan 8.230 nan 0.000 0.838 408 G N -1.151 107.661 108.800 0.020 0.000 2.744 408 G HA2 0.446 4.414 3.960 0.014 0.000 0.211 408 G HA3 0.446 4.414 3.960 0.014 0.000 0.211 408 G C 1.096 176.002 174.900 0.009 0.000 1.143 408 G CA 0.846 45.956 45.100 0.016 0.000 0.788 408 G HN 1.357 nan 8.290 nan 0.000 0.534 409 G N -1.164 107.643 108.800 0.012 0.000 2.796 409 G HA2 0.054 4.023 3.960 0.014 0.000 0.571 409 G HA3 0.054 4.023 3.960 0.014 0.000 0.571 409 G C -1.057 173.794 174.900 -0.082 0.000 1.370 409 G CA -0.516 44.578 45.100 -0.010 0.000 0.856 409 G HN 0.534 nan 8.290 nan 0.000 0.538 410 L N 0.374 121.481 121.223 -0.192 0.000 2.309 410 L HA 0.629 4.977 4.340 0.014 0.000 0.261 410 L C 0.489 177.087 176.870 -0.454 0.000 1.021 410 L CA -1.151 53.450 54.840 -0.398 0.000 0.823 410 L CB 1.931 43.577 42.059 -0.690 0.000 1.366 410 L HN 0.859 nan 8.230 nan 0.000 0.423 411 N N 1.130 119.579 118.700 -0.418 0.000 2.501 411 N HA 0.309 5.058 4.740 0.014 0.000 0.245 411 N C -1.379 173.930 175.510 -0.335 0.000 0.974 411 N CA -0.430 52.455 53.050 -0.275 0.000 0.941 411 N CB 0.504 38.905 38.487 -0.144 0.000 1.122 411 N HN 0.227 nan 8.380 nan 0.000 0.507 412 F N 3.294 123.230 119.950 -0.023 0.000 2.438 412 F HA 0.207 4.742 4.527 0.014 0.000 0.356 412 F C 0.841 176.616 175.800 -0.042 0.000 1.099 412 F CA -0.313 57.666 58.000 -0.035 0.000 1.185 412 F CB 0.805 39.785 39.000 -0.033 0.000 1.115 412 F HN 0.122 nan 8.300 nan 0.000 0.526 413 V N -0.475 119.500 119.914 0.100 0.000 3.156 413 V HA 0.549 4.677 4.120 0.014 0.000 0.310 413 V C -0.200 175.877 176.094 -0.030 0.000 1.234 413 V CA -0.852 61.461 62.300 0.022 0.000 1.065 413 V CB 2.133 33.949 31.823 -0.012 0.000 1.088 413 V HN 0.508 nan 8.190 nan 0.000 0.451 414 D N 0.629 120.996 120.400 -0.055 0.000 2.366 414 D HA 0.517 5.166 4.640 0.014 0.000 0.205 414 D C 0.546 176.754 176.300 -0.154 0.000 1.022 414 D CA 1.448 55.396 54.000 -0.086 0.000 0.868 414 D CB 1.262 42.030 40.800 -0.054 0.000 0.953 414 D HN 0.995 nan 8.370 nan 0.000 0.514 415 A N 0.079 122.800 122.820 -0.166 0.000 2.574 415 A HA 0.475 4.803 4.320 0.014 0.000 0.297 415 A C -1.131 176.364 177.584 -0.150 0.000 1.062 415 A CA -0.703 51.209 52.037 -0.207 0.000 0.686 415 A CB 0.826 19.776 19.000 -0.083 0.000 1.285 415 A HN -0.146 nan 8.150 nan 0.000 0.403 416 F N 0.796 120.744 119.950 -0.003 0.000 2.563 416 F HA 0.275 4.810 4.527 0.014 0.000 0.363 416 F C 1.759 177.568 175.800 0.015 0.000 1.123 416 F CA 1.026 59.024 58.000 -0.003 0.000 1.307 416 F CB 0.852 39.846 39.000 -0.010 0.000 1.115 416 F HN 0.566 nan 8.300 nan 0.000 0.592 417 T N 1.083 115.782 114.554 0.242 0.000 3.001 417 T HA 0.268 4.626 4.350 0.014 0.000 0.251 417 T C 1.363 176.199 174.700 0.227 0.000 1.040 417 T CA 0.663 62.876 62.100 0.189 0.000 0.985 417 T CB -0.149 68.810 68.868 0.151 0.000 1.011 417 T HN 0.984 nan 8.240 nan 0.000 0.509 418 G N 1.406 110.307 108.800 0.169 0.000 2.157 418 G HA2 -0.164 3.804 3.960 0.014 0.000 0.239 418 G HA3 -0.164 3.804 3.960 0.014 0.000 0.239 418 G C -0.111 174.747 174.900 -0.070 0.000 0.982 418 G CA -0.342 44.778 45.100 0.034 0.000 0.650 418 G HN 0.592 nan 8.290 nan 0.000 0.527 419 H N 0.117 119.181 119.070 -0.010 0.000 2.529 419 H HA 0.637 5.201 4.556 0.014 0.000 0.348 419 H C 0.577 175.875 175.328 -0.051 0.000 1.152 419 H CA -0.163 55.870 56.048 -0.024 0.000 1.202 419 H CB 1.900 31.654 29.762 -0.014 0.000 1.562 419 H HN 0.468 nan 8.280 nan 0.000 0.515 420 A N 0.985 123.830 122.820 0.042 0.000 2.477 420 A HA 0.406 4.735 4.320 0.014 0.000 0.246 420 A C 1.303 178.875 177.584 -0.020 0.000 1.078 420 A CA 0.688 52.722 52.037 -0.004 0.000 0.770 420 A CB -0.435 18.577 19.000 0.019 0.000 1.011 420 A HN 1.039 nan 8.150 nan 0.000 0.494 421 G N 1.888 110.617 108.800 -0.119 0.000 2.175 421 G HA2 -0.168 3.800 3.960 0.014 0.000 0.244 421 G HA3 -0.168 3.800 3.960 0.014 0.000 0.244 421 G C -0.155 174.613 174.900 -0.219 0.000 0.982 421 G CA 0.230 45.214 45.100 -0.193 0.000 0.641 421 G HN 0.810 nan 8.290 nan 0.000 0.527 422 D N 0.980 121.307 120.400 -0.122 0.000 2.341 422 D HA 0.678 5.326 4.640 0.014 0.000 0.245 422 D C 0.489 176.788 176.300 -0.003 0.000 1.106 422 D CA 1.206 55.190 54.000 -0.026 0.000 0.905 422 D CB 1.479 42.397 40.800 0.196 0.000 1.202 422 D HN 0.914 nan 8.370 nan 0.000 0.426 423 A N 2.051 124.836 122.820 -0.058 0.000 2.486 423 A HA 0.711 5.039 4.320 0.014 0.000 0.300 423 A C -0.972 176.648 177.584 0.060 0.000 1.048 423 A CA -0.650 51.377 52.037 -0.017 0.000 0.696 423 A CB 1.055 19.901 19.000 -0.257 0.000 1.278 423 A HN 0.487 nan 8.150 nan 0.000 0.405 424 I N 1.730 122.319 120.570 0.031 0.000 2.466 424 I HA 0.439 4.617 4.170 0.014 0.000 0.289 424 I C -0.873 175.255 176.117 0.019 0.000 1.026 424 I CA -0.999 60.274 61.300 -0.044 0.000 1.078 424 I CB 2.116 39.944 38.000 -0.286 0.000 1.249 424 I HN 0.302 nan 8.210 nan 0.000 0.429 425 V N 5.264 125.189 119.914 0.018 0.000 2.370 425 V HA 0.513 4.641 4.120 0.014 0.000 0.283 425 V C -0.112 175.958 176.094 -0.040 0.000 1.023 425 V CA -0.077 62.205 62.300 -0.030 0.000 0.857 425 V CB 1.581 33.338 31.823 -0.110 0.000 0.985 425 V HN 0.874 nan 8.190 nan 0.000 0.443 426 S N 4.040 119.728 115.700 -0.020 0.000 2.667 426 S HA 0.804 5.283 4.470 0.014 0.000 0.292 426 S C -1.522 173.142 174.600 0.108 0.000 1.126 426 S CA -0.717 57.493 58.200 0.018 0.000 0.881 426 S CB 2.281 65.477 63.200 -0.007 0.000 1.132 426 S HN 0.632 nan 8.310 nan 0.000 0.492 427 Y N 1.312 121.593 120.300 -0.031 0.000 2.433 427 Y HA 0.408 4.966 4.550 0.013 0.000 0.337 427 Y C -1.171 174.755 175.900 0.043 0.000 1.026 427 Y CA -0.600 57.494 58.100 -0.011 0.000 1.037 427 Y CB 1.303 39.745 38.460 -0.031 0.000 1.245 427 Y HN 0.886 nan 8.280 nan 0.000 0.443 428 H N 6.985 125.659 119.070 -0.659 0.000 2.673 428 H HA 0.186 4.750 4.556 0.014 0.000 0.293 428 H C 0.371 175.232 175.328 -0.778 0.000 1.065 428 H CA -0.040 55.699 56.048 -0.515 0.000 1.236 428 H CB 1.558 31.146 29.762 -0.290 0.000 1.389 428 H HN 1.056 nan 8.280 nan 0.000 0.481 429 Q N 3.787 123.035 119.800 -0.920 0.000 2.119 429 Q HA -0.102 4.246 4.340 0.014 0.000 0.201 429 Q C 1.741 177.433 176.000 -0.514 0.000 0.972 429 Q CA 1.403 56.805 55.803 -0.668 0.000 0.847 429 Q CB 0.176 28.764 28.738 -0.249 0.000 0.903 429 Q HN 0.802 nan 8.270 nan 0.000 0.433 430 A N 0.537 122.941 122.820 -0.695 0.000 1.972 430 A HA -0.131 4.197 4.320 0.014 0.000 0.219 430 A C 2.008 179.457 177.584 -0.225 0.000 1.169 430 A CA 1.681 53.483 52.037 -0.392 0.000 0.635 430 A CB -0.338 18.460 19.000 -0.336 0.000 0.810 430 A HN 0.520 nan 8.150 nan 0.000 0.446 431 S N -1.525 114.068 115.700 -0.178 0.000 2.557 431 S HA 0.149 4.627 4.470 0.014 0.000 0.223 431 S C 0.561 175.142 174.600 -0.032 0.000 0.969 431 S CA 0.428 58.637 58.200 0.015 0.000 0.927 431 S CB -0.402 62.907 63.200 0.182 0.000 0.806 431 S HN 0.606 nan 8.310 nan 0.000 0.489 432 N N 1.431 120.054 118.700 -0.129 0.000 2.727 432 N HA -0.203 4.545 4.740 0.014 0.000 0.249 432 N C -0.402 175.138 175.510 0.049 0.000 1.048 432 N CA 0.827 53.862 53.050 -0.026 0.000 0.714 432 N CB -1.541 36.996 38.487 0.083 0.000 0.959 432 N HN 0.836 nan 8.380 nan 0.000 0.544 433 A N -0.189 122.584 122.820 -0.078 0.000 2.304 433 A HA 0.790 5.118 4.320 0.014 0.000 0.314 433 A C 0.809 178.425 177.584 0.054 0.000 1.187 433 A CA 0.072 52.112 52.037 0.005 0.000 0.810 433 A CB 1.195 20.184 19.000 -0.018 0.000 1.183 433 A HN 0.539 nan 8.150 nan 0.000 0.487 434 G N 0.770 109.644 108.800 0.123 0.000 2.491 434 G HA2 0.693 4.661 3.960 0.014 0.000 0.327 434 G HA3 0.693 4.661 3.960 0.014 0.000 0.327 434 G C -0.276 174.606 174.900 -0.029 0.000 1.189 434 G CA 0.057 45.232 45.100 0.124 0.000 0.956 434 G HN 1.694 nan 8.290 nan 0.000 0.491 435 S N -1.324 114.345 115.700 -0.052 0.000 2.547 435 S HA 0.593 5.071 4.470 0.014 0.000 0.270 435 S C -1.705 172.845 174.600 -0.084 0.000 1.150 435 S CA -0.769 57.373 58.200 -0.096 0.000 0.850 435 S CB 1.798 64.948 63.200 -0.083 0.000 1.118 435 S HN 1.110 nan 8.310 nan 0.000 0.461 436 L N 1.383 122.551 121.223 -0.092 0.000 2.349 436 L HA 0.616 4.965 4.340 0.014 0.000 0.278 436 L C -1.003 175.871 176.870 0.007 0.000 0.996 436 L CA -0.092 54.734 54.840 -0.024 0.000 0.825 436 L CB 1.460 43.510 42.059 -0.014 0.000 1.243 436 L HN 0.887 nan 8.230 nan 0.000 0.412 437 Q N 3.948 123.789 119.800 0.068 0.000 2.333 437 Q HA 0.784 5.132 4.340 0.014 0.000 0.267 437 Q C -1.463 174.679 176.000 0.237 0.000 1.012 437 Q CA -0.849 55.045 55.803 0.152 0.000 0.824 437 Q CB 3.037 31.888 28.738 0.187 0.000 1.290 437 Q HN 0.525 nan 8.270 nan 0.000 0.449 438 V N 1.319 121.357 119.914 0.207 0.000 2.709 438 V HA 0.253 4.381 4.120 0.014 0.000 0.308 438 V C -1.096 174.868 176.094 -0.216 0.000 1.062 438 V CA -0.821 61.434 62.300 -0.075 0.000 0.901 438 V CB 2.178 33.672 31.823 -0.548 0.000 1.003 438 V HN 0.717 nan 8.190 nan 0.000 0.425 439 D N 2.470 122.635 120.400 -0.393 0.000 2.473 439 D HA 0.372 5.020 4.640 0.014 0.000 0.226 439 D C 0.233 176.331 176.300 -0.337 0.000 1.089 439 D CA -0.286 53.421 54.000 -0.489 0.000 0.883 439 D CB 0.726 41.006 40.800 -0.867 0.000 1.029 439 D HN 0.300 nan 8.370 nan 0.000 0.517 440 F N 1.280 121.157 119.950 -0.122 0.000 2.416 440 F HA -0.035 4.501 4.527 0.016 0.000 0.296 440 F C 2.604 178.349 175.800 -0.091 0.000 1.099 440 F CA 0.791 58.729 58.000 -0.103 0.000 1.427 440 F CB 0.040 38.978 39.000 -0.103 0.000 1.079 440 F HN 0.408 nan 8.300 nan 0.000 0.536 441 S N -1.114 114.628 115.700 0.068 0.000 2.478 441 S HA 0.323 4.801 4.470 0.014 0.000 0.222 441 S C 1.669 176.248 174.600 -0.035 0.000 1.008 441 S CA 0.503 58.713 58.200 0.016 0.000 0.928 441 S CB 0.065 63.268 63.200 0.005 0.000 0.781 441 S HN 0.489 nan 8.310 nan 0.000 0.518 442 G N 2.003 110.753 108.800 -0.084 0.000 2.164 442 G HA2 -0.206 3.762 3.960 0.014 0.000 0.212 442 G HA3 -0.206 3.762 3.960 0.014 0.000 0.212 442 G C 0.267 175.097 174.900 -0.116 0.000 1.031 442 G CA 0.176 45.215 45.100 -0.101 0.000 0.730 442 G HN 0.754 nan 8.290 nan 0.000 0.501 443 Q N -0.764 118.959 119.800 -0.129 0.000 2.194 443 Q HA 0.476 4.824 4.340 0.014 0.000 0.214 443 Q C 1.453 177.392 176.000 -0.101 0.000 0.838 443 Q CA 0.389 56.131 55.803 -0.101 0.000 0.972 443 Q CB 0.798 29.489 28.738 -0.078 0.000 1.131 443 Q HN 1.681 nan 8.270 nan 0.000 0.498 444 G N 0.786 109.489 108.800 -0.161 0.000 2.132 444 G HA2 -0.252 3.716 3.960 0.014 0.000 0.234 444 G HA3 -0.252 3.716 3.960 0.014 0.000 0.234 444 G C 0.042 174.849 174.900 -0.156 0.000 0.989 444 G CA 0.194 45.231 45.100 -0.105 0.000 0.676 444 G HN 0.773 nan 8.290 nan 0.000 0.522 445 V N -3.144 116.566 119.914 -0.340 0.000 3.074 445 V HA 0.980 5.109 4.120 0.014 0.000 0.314 445 V C 0.439 176.220 176.094 -0.523 0.000 1.117 445 V CA -0.663 61.479 62.300 -0.265 0.000 1.014 445 V CB 1.747 33.519 31.823 -0.085 0.000 1.057 445 V HN 1.803 nan 8.190 nan 0.000 0.438 446 A N 1.424 124.109 122.820 -0.224 0.000 2.409 446 A HA 0.539 4.867 4.320 0.014 0.000 0.262 446 A C 0.435 177.978 177.584 -0.068 0.000 1.113 446 A CA -0.026 51.918 52.037 -0.156 0.000 0.790 446 A CB -0.014 19.067 19.000 0.135 0.000 1.046 446 A HN 0.962 nan 8.150 nan 0.000 0.496 447 D N 0.719 121.109 120.400 -0.017 0.000 2.389 447 D HA 0.141 4.789 4.640 0.014 0.000 0.206 447 D C -0.437 175.988 176.300 0.208 0.000 1.055 447 D CA 0.636 54.687 54.000 0.085 0.000 0.856 447 D CB 0.299 41.172 40.800 0.121 0.000 0.957 447 D HN 0.423 nan 8.370 nan 0.000 0.509 448 F N 1.177 121.159 119.950 0.054 0.000 2.578 448 F HA 0.531 5.066 4.527 0.013 0.000 0.311 448 F C -1.907 173.899 175.800 0.009 0.000 1.094 448 F CA -1.297 56.748 58.000 0.075 0.000 0.923 448 F CB 2.029 41.170 39.000 0.235 0.000 1.230 448 F HN -0.261 nan 8.300 nan 0.000 0.450 449 L N 6.277 127.117 121.223 -0.638 0.000 2.493 449 L HA 0.808 5.156 4.340 0.014 0.000 0.265 449 L C -1.997 174.477 176.870 -0.660 0.000 0.954 449 L CA -0.518 54.054 54.840 -0.447 0.000 0.844 449 L CB 2.123 44.050 42.059 -0.220 0.000 1.302 449 L HN 0.442 nan 8.230 nan 0.000 0.405 450 V N 2.708 122.332 119.914 -0.483 0.000 2.656 450 V HA 0.787 4.915 4.120 0.014 0.000 0.307 450 V C -0.057 175.881 176.094 -0.261 0.000 1.051 450 V CA -0.076 61.976 62.300 -0.414 0.000 0.893 450 V CB 2.316 33.861 31.823 -0.463 0.000 0.999 450 V HN 0.923 nan 8.190 nan 0.000 0.426 451 T N 0.413 114.839 114.554 -0.212 0.000 2.950 451 T HA 0.807 5.165 4.350 0.014 0.000 0.288 451 T C -0.377 174.205 174.700 -0.197 0.000 1.035 451 T CA -0.650 61.344 62.100 -0.176 0.000 1.028 451 T CB 2.110 70.896 68.868 -0.136 0.000 1.109 451 T HN 0.603 nan 8.240 nan 0.000 0.514 452 T N 0.311 114.764 114.554 -0.169 0.000 2.864 452 T HA 0.545 4.903 4.350 0.014 0.000 0.299 452 T C -1.150 173.503 174.700 -0.078 0.000 1.166 452 T CA -0.574 61.425 62.100 -0.168 0.000 1.007 452 T CB 1.739 70.448 68.868 -0.265 0.000 1.219 452 T HN 0.655 nan 8.240 nan 0.000 0.506 453 V N 2.456 122.336 119.914 -0.058 0.000 2.364 453 V HA 0.758 4.886 4.120 0.014 0.000 0.272 453 V C 0.642 176.786 176.094 0.083 0.000 1.036 453 V CA 0.379 62.676 62.300 -0.006 0.000 0.880 453 V CB 0.220 32.003 31.823 -0.066 0.000 0.991 453 V HN 1.307 nan 8.190 nan 0.000 0.460 454 G N 4.127 113.021 108.800 0.157 0.000 2.674 454 G HA2 -0.090 3.878 3.960 0.014 0.000 0.686 454 G HA3 -0.090 3.878 3.960 0.014 0.000 0.686 454 G C -0.833 174.157 174.900 0.150 0.000 1.195 454 G CA -0.715 44.491 45.100 0.176 0.000 0.776 454 G HN 0.772 nan 8.290 nan 0.000 0.654 455 Q N -0.669 119.089 119.800 -0.070 0.000 2.392 455 Q HA 0.518 4.866 4.340 0.014 0.000 0.262 455 Q C -0.057 175.912 176.000 -0.052 0.000 1.003 455 Q CA -0.292 55.313 55.803 -0.330 0.000 0.888 455 Q CB 1.016 29.339 28.738 -0.691 0.000 1.260 455 Q HN 0.680 nan 8.270 nan 0.000 0.435 456 V N 2.392 122.236 119.914 -0.117 0.000 2.604 456 V HA 0.735 4.863 4.120 0.014 0.000 0.305 456 V C -0.490 175.480 176.094 -0.207 0.000 1.043 456 V CA -0.573 61.654 62.300 -0.121 0.000 0.888 456 V CB 1.429 33.066 31.823 -0.310 0.000 0.995 456 V HN 0.917 nan 8.190 nan 0.000 0.429 457 A N 2.848 125.495 122.820 -0.288 0.000 2.313 457 A HA 0.645 4.974 4.320 0.014 0.000 0.323 457 A C 1.062 178.294 177.584 -0.587 0.000 1.133 457 A CA -0.103 51.588 52.037 -0.577 0.000 0.847 457 A CB 1.459 19.767 19.000 -1.153 0.000 1.308 457 A HN 0.724 nan 8.150 nan 0.000 0.475 458 T N -0.220 113.932 114.554 -0.671 0.000 2.788 458 T HA -0.136 4.222 4.350 0.014 0.000 0.268 458 T C 1.385 175.889 174.700 -0.328 0.000 1.044 458 T CA 2.675 64.346 62.100 -0.716 0.000 1.139 458 T CB -0.630 67.805 68.868 -0.722 0.000 0.867 458 T HN 0.714 nan 8.240 nan 0.000 0.454 459 Y N 0.356 120.599 120.300 -0.095 0.000 2.529 459 Y HA 0.298 4.856 4.550 0.013 0.000 0.290 459 Y C 1.355 177.293 175.900 0.063 0.000 1.177 459 Y CA -0.415 57.684 58.100 -0.002 0.000 1.305 459 Y CB -0.544 37.910 38.460 -0.010 0.000 1.047 459 Y HN 0.106 nan 8.280 nan 0.000 0.522 460 D N 0.985 121.424 120.400 0.065 0.000 2.340 460 D HA 0.151 4.800 4.640 0.014 0.000 0.220 460 D C 0.146 176.612 176.300 0.276 0.000 1.039 460 D CA 0.421 54.578 54.000 0.260 0.000 0.866 460 D CB 0.449 41.469 40.800 0.368 0.000 0.913 460 D HN 0.393 nan 8.370 nan 0.000 0.523 461 I N 1.232 121.921 120.570 0.198 0.000 2.336 461 I HA 0.148 4.326 4.170 0.014 0.000 0.292 461 I C -0.289 175.974 176.117 0.242 0.000 0.991 461 I CA -0.726 60.717 61.300 0.238 0.000 1.227 461 I CB 2.251 40.408 38.000 0.262 0.000 1.366 461 I HN -0.396 nan 8.210 nan 0.000 0.466 462 V N 6.157 126.212 119.914 0.236 0.000 2.347 462 V HA 0.851 4.979 4.120 0.014 0.000 0.280 462 V C 0.203 176.402 176.094 0.176 0.000 1.021 462 V CA -0.185 62.233 62.300 0.197 0.000 0.847 462 V CB 0.912 32.849 31.823 0.191 0.000 0.990 462 V HN 0.924 nan 8.190 nan 0.000 0.444 463 A N 0.000 122.907 122.820 0.145 0.000 2.254 463 A HA 0.000 4.328 4.320 0.014 0.000 0.244 463 A CA 0.000 52.100 52.037 0.105 0.000 0.836 463 A CB 0.000 19.055 19.000 0.091 0.000 0.831 463 A HN 0.000 nan 8.150 nan 0.000 0.486