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 1jr1_1_B DATA FIRST_RESID 11 DATA SEQUENCE SYVPDDGLTA QQLFNCGDGL TYNDFLILPG YIDFTADQVD LTSALTKKIT DATA SEQUENCE LKTPLVSSPM DTVTEAGMAI AMALTGGIGF IHHNCTPEFQ ANEVRKVKKY DATA SEQUENCE EQXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXYPLASKDA KKQLLCGAAI GTHEDDKYRL DATA SEQUENCE DLLALAGVDV VVLDSSQGNS IFQINMIKYM KEKYPNLQVI GGNVVTAAQA DATA SEQUENCE KNLIDAGVDA LRVGMGCGSI CITQEVLACG RPQATAVYKV SEYARRFGVP DATA SEQUENCE VIADGGIQNV GHIAKALALG ASTVMMGSLL AATTEAPGEY FFSDGIRLKK DATA SEQUENCE YRGMGSLDAM XXXXXXXXXX XXXXXXIKVA QGVSGAVQDK GSIHKFVPYL DATA SEQUENCE IAGIQHSCQD IGAKSLTQVR AMMYSGELKF EKRTSSAQVE GGVHSLHSYE DATA SEQUENCE KRLF 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.659 174.600 0.098 0.000 1.055 11 S CA 0.000 58.235 58.200 0.058 0.000 1.107 11 S CB 0.000 63.224 63.200 0.040 0.000 0.593 12 Y N 2.419 122.715 120.300 -0.007 0.000 2.377 12 Y HA 0.546 5.096 4.550 0.000 0.000 0.330 12 Y C -0.677 175.219 175.900 -0.006 0.000 1.108 12 Y CA -0.338 57.759 58.100 -0.005 0.000 1.308 12 Y CB 0.367 38.826 38.460 -0.002 0.000 1.216 12 Y HN 0.393 nan 8.280 nan 0.000 0.518 13 V N 8.328 127.860 119.914 -0.636 0.000 2.488 13 V HA 0.335 4.455 4.120 0.000 0.000 0.293 13 V C -2.312 173.313 176.094 -0.781 0.000 1.027 13 V CA -1.825 60.137 62.300 -0.564 0.000 0.862 13 V CB 1.254 32.928 31.823 -0.247 0.000 1.008 13 V HN 0.750 nan 8.190 nan 0.000 0.428 14 P HA 0.161 nan 4.420 nan 0.000 0.271 14 P C -0.296 176.893 177.300 -0.185 0.000 1.220 14 P CA 0.002 62.835 63.100 -0.445 0.000 0.768 14 P CB 0.756 32.321 31.700 -0.226 0.000 0.848 15 D N 2.175 122.527 120.400 -0.080 0.000 2.400 15 D HA 0.067 4.707 4.640 0.000 0.000 0.238 15 D C -0.554 175.736 176.300 -0.017 0.000 1.157 15 D CA 0.273 54.255 54.000 -0.030 0.000 0.889 15 D CB 1.003 41.812 40.800 0.014 0.000 1.199 15 D HN 0.261 nan 8.370 nan 0.000 0.436 16 D N -0.674 119.722 120.400 -0.007 0.000 2.896 16 D HA 0.491 5.131 4.640 0.000 0.000 0.241 16 D C 0.277 176.588 176.300 0.019 0.000 1.188 16 D CA 0.309 54.310 54.000 0.002 0.000 0.879 16 D CB 1.803 42.598 40.800 -0.009 0.000 1.553 16 D HN 0.805 nan 8.370 nan 0.000 0.515 17 G N 1.224 110.042 108.800 0.029 0.000 2.712 17 G HA2 -0.129 3.831 3.960 0.000 0.000 0.683 17 G HA3 -0.129 3.831 3.960 0.000 0.000 0.683 17 G C -1.090 173.846 174.900 0.060 0.000 1.320 17 G CA -0.721 44.409 45.100 0.051 0.000 0.847 17 G HN 0.479 nan 8.290 nan 0.000 0.553 18 L N 0.661 121.934 121.223 0.083 0.000 2.344 18 L HA 0.699 5.039 4.340 0.000 0.000 0.272 18 L C 1.496 178.444 176.870 0.131 0.000 1.035 18 L CA -0.430 54.447 54.840 0.062 0.000 0.807 18 L CB 1.948 44.002 42.059 -0.008 0.000 1.237 18 L HN 1.028 nan 8.230 nan 0.000 0.442 19 T N -1.707 112.897 114.554 0.083 0.000 2.874 19 T HA 0.363 4.713 4.350 0.000 0.000 0.281 19 T C 1.092 175.779 174.700 -0.022 0.000 0.994 19 T CA -0.145 62.029 62.100 0.124 0.000 1.015 19 T CB 1.595 70.519 68.868 0.092 0.000 1.028 19 T HN 0.646 nan 8.240 nan 0.000 0.523 20 A N 0.266 123.021 122.820 -0.109 0.000 1.978 20 A HA -0.140 4.180 4.320 0.000 0.000 0.220 20 A C 2.411 179.732 177.584 -0.439 0.000 1.170 20 A CA 2.019 53.759 52.037 -0.496 0.000 0.636 20 A CB -1.166 17.478 19.000 -0.593 0.000 0.810 20 A HN 0.994 nan 8.150 nan 0.000 0.448 21 Q N -0.441 119.273 119.800 -0.143 0.000 2.050 21 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 21 Q C 2.211 178.175 176.000 -0.060 0.000 0.980 21 Q CA 2.104 57.907 55.803 0.000 0.000 0.840 21 Q CB -0.227 28.596 28.738 0.141 0.000 0.898 21 Q HN 0.795 nan 8.270 nan 0.000 0.424 22 Q N -0.115 119.644 119.800 -0.068 0.000 2.050 22 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 22 Q C 2.217 178.115 176.000 -0.169 0.000 0.980 22 Q CA 1.381 57.137 55.803 -0.078 0.000 0.840 22 Q CB -0.237 28.471 28.738 -0.050 0.000 0.898 22 Q HN 0.355 nan 8.270 nan 0.000 0.424 23 L N -0.100 120.953 121.223 -0.284 0.000 2.012 23 L HA -0.160 4.180 4.340 0.000 0.000 0.210 23 L C 1.823 178.275 176.870 -0.696 0.000 1.073 23 L CA 1.813 56.348 54.840 -0.508 0.000 0.748 23 L CB -0.330 41.298 42.059 -0.717 0.000 0.891 23 L HN 0.096 nan 8.230 nan 0.000 0.431 24 F N -0.739 118.930 119.950 -0.470 0.000 2.416 24 F HA 0.063 4.590 4.527 0.000 0.000 0.296 24 F C 1.398 177.092 175.800 -0.176 0.000 1.099 24 F CA 0.413 58.178 58.000 -0.391 0.000 1.427 24 F CB -0.300 38.299 39.000 -0.668 0.000 1.079 24 F HN 0.131 nan 8.300 nan 0.000 0.536 25 N N -0.541 118.149 118.700 -0.016 0.000 3.209 25 N HA 0.080 4.820 4.740 0.000 0.000 0.309 25 N C 0.125 175.620 175.510 -0.025 0.000 1.384 25 N CA 0.140 53.211 53.050 0.035 0.000 1.173 25 N CB 0.502 39.039 38.487 0.082 0.000 1.460 25 N HN 0.211 nan 8.380 nan 0.000 0.534 26 C N -1.140 118.121 119.300 -0.066 0.000 3.757 26 C HA 0.257 4.717 4.460 0.000 0.000 0.358 26 C C 1.649 176.604 174.990 -0.058 0.000 1.484 26 C CA 0.446 59.415 59.018 -0.081 0.000 1.862 26 C CB -0.560 27.092 27.740 -0.148 0.000 2.654 26 C HN 0.722 nan 8.230 nan 0.000 0.699 27 G N 1.693 110.470 108.800 -0.040 0.000 2.155 27 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 27 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 27 G C 0.330 175.212 174.900 -0.031 0.000 0.983 27 G CA 0.895 45.982 45.100 -0.021 0.000 0.676 27 G HN 0.523 nan 8.290 nan 0.000 0.528 28 D N 0.445 120.809 120.400 -0.060 0.000 2.347 28 D HA 0.242 4.882 4.640 0.000 0.000 0.215 28 D C 1.921 178.201 176.300 -0.034 0.000 0.976 28 D CA 1.514 55.480 54.000 -0.057 0.000 0.884 28 D CB -0.488 40.257 40.800 -0.092 0.000 0.915 28 D HN 1.513 nan 8.370 nan 0.000 0.526 29 G N 1.167 109.956 108.800 -0.018 0.000 2.333 29 G HA2 -0.217 3.743 3.960 0.000 0.000 0.296 29 G HA3 -0.217 3.743 3.960 0.000 0.000 0.296 29 G C -0.101 174.806 174.900 0.012 0.000 1.059 29 G CA 0.374 45.479 45.100 0.008 0.000 1.050 29 G HN 0.261 nan 8.290 nan 0.000 0.508 30 L N -0.890 120.344 121.223 0.018 0.000 2.352 30 L HA 1.001 5.341 4.340 0.000 0.000 0.269 30 L C 0.689 177.641 176.870 0.136 0.000 1.034 30 L CA -0.645 54.226 54.840 0.052 0.000 0.806 30 L CB 0.945 43.005 42.059 0.001 0.000 1.244 30 L HN 0.340 nan 8.230 nan 0.000 0.447 31 T N -3.227 111.401 114.554 0.123 0.000 2.762 31 T HA 0.449 4.799 4.350 0.000 0.000 0.272 31 T C 0.974 175.781 174.700 0.179 0.000 0.982 31 T CA -0.359 61.755 62.100 0.024 0.000 1.013 31 T CB 0.203 68.975 68.868 -0.160 0.000 1.309 31 T HN 0.412 nan 8.240 nan 0.000 0.572 32 Y N 1.301 121.679 120.300 0.130 0.000 2.030 32 Y HA -0.167 4.383 4.550 0.000 0.000 0.272 32 Y C 2.494 178.261 175.900 -0.223 0.000 1.185 32 Y CA 1.526 59.581 58.100 -0.076 0.000 1.120 32 Y CB -1.354 37.052 38.460 -0.091 0.000 0.955 32 Y HN 0.490 nan 8.280 nan 0.000 0.495 33 N N 0.029 118.804 118.700 0.125 0.000 2.573 33 N HA -0.105 4.635 4.740 0.000 0.000 0.187 33 N C 0.627 176.157 175.510 0.032 0.000 1.107 33 N CA 0.915 54.014 53.050 0.081 0.000 0.918 33 N CB -0.300 38.269 38.487 0.138 0.000 0.966 33 N HN 0.461 nan 8.380 nan 0.000 0.448 34 D N -0.417 120.022 120.400 0.066 0.000 2.340 34 D HA 0.048 4.688 4.640 0.000 0.000 0.220 34 D C 0.216 176.644 176.300 0.212 0.000 1.039 34 D CA 0.216 54.291 54.000 0.126 0.000 0.866 34 D CB 0.305 41.193 40.800 0.146 0.000 0.913 34 D HN 0.297 nan 8.370 nan 0.000 0.523 35 F N -1.162 118.858 119.950 0.116 0.000 2.715 35 F HA 0.611 5.138 4.527 0.000 0.000 0.318 35 F C -1.735 174.175 175.800 0.184 0.000 1.141 35 F CA -1.319 56.758 58.000 0.130 0.000 0.950 35 F CB 1.159 40.233 39.000 0.122 0.000 1.374 35 F HN -0.384 nan 8.300 nan 0.000 0.477 36 L N 1.805 123.273 121.223 0.409 0.000 2.376 36 L HA 0.593 4.933 4.340 0.000 0.000 0.258 36 L C -1.056 176.007 176.870 0.322 0.000 1.013 36 L CA -1.075 53.909 54.840 0.241 0.000 0.822 36 L CB 2.625 44.754 42.059 0.116 0.000 1.388 36 L HN 0.606 nan 8.230 nan 0.000 0.413 37 I N 2.609 123.243 120.570 0.108 0.000 2.321 37 I HA 0.292 4.462 4.170 0.000 0.000 0.291 37 I C -0.228 175.825 176.117 -0.106 0.000 0.998 37 I CA -0.494 60.710 61.300 -0.161 0.000 1.227 37 I CB 1.133 39.013 38.000 -0.200 0.000 1.368 37 I HN 0.294 nan 8.210 nan 0.000 0.466 38 L N 8.218 129.367 121.223 -0.124 0.000 2.426 38 L HA 0.258 4.598 4.340 0.000 0.000 0.271 38 L C -1.661 175.169 176.870 -0.068 0.000 1.169 38 L CA -1.526 53.278 54.840 -0.060 0.000 0.836 38 L CB 0.157 42.195 42.059 -0.036 0.000 1.112 38 L HN 0.377 nan 8.230 nan 0.000 0.465 39 P HA 0.137 nan 4.420 nan 0.000 0.271 39 P C -0.291 177.004 177.300 -0.008 0.000 1.233 39 P CA -0.179 62.906 63.100 -0.025 0.000 0.789 39 P CB 1.194 32.884 31.700 -0.016 0.000 0.951 40 G N -0.431 108.375 108.800 0.011 0.000 3.259 40 G HA2 0.341 4.301 3.960 0.000 0.000 0.178 40 G HA3 0.341 4.301 3.960 0.000 0.000 0.178 40 G C -1.724 173.242 174.900 0.111 0.000 1.129 40 G CA -0.289 44.844 45.100 0.056 0.000 0.816 40 G HN 0.484 nan 8.290 nan 0.000 0.634 41 Y N 1.087 121.388 120.300 0.003 0.000 2.353 41 Y HA 0.627 5.177 4.550 0.000 0.000 0.340 41 Y C 0.009 175.914 175.900 0.008 0.000 0.972 41 Y CA -1.523 56.578 58.100 0.002 0.000 1.157 41 Y CB 0.645 39.114 38.460 0.015 0.000 1.157 41 Y HN 0.215 nan 8.280 nan 0.000 0.495 42 I N 6.624 126.886 120.570 -0.513 0.000 2.322 42 I HA 0.092 4.262 4.170 0.000 0.000 0.292 42 I C 0.098 175.758 176.117 -0.762 0.000 1.060 42 I CA 0.265 61.219 61.300 -0.576 0.000 1.309 42 I CB 0.687 38.409 38.000 -0.463 0.000 1.415 42 I HN 0.631 nan 8.210 nan 0.000 0.492 43 D N 5.925 126.061 120.400 -0.441 0.000 2.433 43 D HA 0.165 4.805 4.640 0.000 0.000 0.211 43 D C -0.527 175.821 176.300 0.080 0.000 1.114 43 D CA 0.340 54.226 54.000 -0.189 0.000 0.837 43 D CB 0.420 41.248 40.800 0.046 0.000 0.984 43 D HN 0.349 nan 8.370 nan 0.000 0.505 44 F N -1.961 117.888 119.950 -0.169 0.000 2.779 44 F HA 0.491 5.018 4.527 0.000 0.000 0.316 44 F C -0.437 175.291 175.800 -0.120 0.000 1.164 44 F CA -1.388 56.542 58.000 -0.116 0.000 0.924 44 F CB 0.197 39.141 39.000 -0.094 0.000 1.348 44 F HN -0.263 nan 8.300 nan 0.000 0.467 45 T N -0.997 113.514 114.554 -0.072 0.000 2.909 45 T HA 0.611 4.961 4.350 0.000 0.000 0.286 45 T C 0.976 175.626 174.700 -0.083 0.000 1.002 45 T CA -0.143 61.862 62.100 -0.159 0.000 1.074 45 T CB 1.479 70.308 68.868 -0.064 0.000 0.984 45 T HN 1.264 nan 8.240 nan 0.000 0.495 46 A N 2.243 124.915 122.820 -0.246 0.000 1.927 46 A HA -0.184 4.136 4.320 0.000 0.000 0.220 46 A C 2.035 179.562 177.584 -0.095 0.000 1.185 46 A CA 2.014 53.889 52.037 -0.269 0.000 0.639 46 A CB -1.128 17.402 19.000 -0.784 0.000 0.820 46 A HN 1.028 nan 8.150 nan 0.000 0.451 47 D N -0.532 119.825 120.400 -0.072 0.000 2.384 47 D HA -0.202 4.438 4.640 0.000 0.000 0.222 47 D C 1.271 177.580 176.300 0.015 0.000 0.976 47 D CA 1.203 55.191 54.000 -0.020 0.000 0.915 47 D CB -0.401 40.394 40.800 -0.009 0.000 0.896 47 D HN 0.726 nan 8.370 nan 0.000 0.523 48 Q N 0.411 120.252 119.800 0.069 0.000 2.319 48 Q HA 0.152 4.492 4.340 0.000 0.000 0.202 48 Q C 0.277 176.273 176.000 -0.007 0.000 0.896 48 Q CA -0.151 55.684 55.803 0.054 0.000 0.942 48 Q CB 1.366 30.171 28.738 0.112 0.000 1.083 48 Q HN 0.137 nan 8.270 nan 0.000 0.510 49 V N 2.195 122.127 119.914 0.030 0.000 2.555 49 V HA 0.028 4.148 4.120 0.000 0.000 0.286 49 V C -0.056 176.012 176.094 -0.044 0.000 1.044 49 V CA -0.280 62.005 62.300 -0.026 0.000 1.026 49 V CB 0.989 32.840 31.823 0.048 0.000 0.981 49 V HN 0.094 nan 8.190 nan 0.000 0.480 50 D N 4.102 124.460 120.400 -0.069 0.000 2.274 50 D HA 0.321 4.961 4.640 0.000 0.000 0.239 50 D C 0.406 176.685 176.300 -0.035 0.000 1.104 50 D CA -0.188 53.782 54.000 -0.049 0.000 0.840 50 D CB 1.282 42.047 40.800 -0.058 0.000 1.100 50 D HN 0.433 nan 8.370 nan 0.000 0.477 51 L N 2.842 124.050 121.223 -0.025 0.000 2.741 51 L HA 0.163 4.503 4.340 0.000 0.000 0.237 51 L C 0.565 177.429 176.870 -0.011 0.000 1.178 51 L CA -0.187 54.642 54.840 -0.019 0.000 0.973 51 L CB -0.078 41.967 42.059 -0.024 0.000 1.255 51 L HN 0.280 nan 8.230 nan 0.000 0.498 52 T N 0.865 115.412 114.554 -0.011 0.000 2.822 52 T HA 0.073 4.423 4.350 0.000 0.000 0.288 52 T C 0.470 175.171 174.700 0.002 0.000 0.991 52 T CA 0.544 62.641 62.100 -0.005 0.000 1.176 52 T CB 0.434 69.298 68.868 -0.007 0.000 0.951 52 T HN 0.150 nan 8.240 nan 0.000 0.526 53 S N 1.778 117.483 115.700 0.008 0.000 2.526 53 S HA 0.667 5.137 4.470 0.000 0.000 0.293 53 S C -0.090 174.524 174.600 0.022 0.000 1.092 53 S CA -0.952 57.258 58.200 0.018 0.000 0.980 53 S CB 1.830 65.044 63.200 0.022 0.000 1.048 53 S HN 0.880 nan 8.310 nan 0.000 0.483 54 A N 2.069 124.906 122.820 0.027 0.000 2.310 54 A HA 0.462 4.782 4.320 0.000 0.000 0.300 54 A C 0.801 178.410 177.584 0.042 0.000 1.269 54 A CA -0.425 51.629 52.037 0.030 0.000 0.909 54 A CB -0.154 18.861 19.000 0.026 0.000 1.144 54 A HN 0.833 nan 8.150 nan 0.000 0.540 55 L N 3.474 124.726 121.223 0.049 0.000 2.095 55 L HA 0.117 4.457 4.340 0.000 0.000 0.204 55 L C 1.255 178.170 176.870 0.075 0.000 1.080 55 L CA 2.555 57.440 54.840 0.074 0.000 0.759 55 L CB -0.155 41.956 42.059 0.088 0.000 0.914 55 L HN 0.839 nan 8.230 nan 0.000 0.439 56 T N -6.230 108.360 114.554 0.059 0.000 2.681 56 T HA 0.245 4.596 4.350 0.000 0.000 0.296 56 T C 0.716 175.438 174.700 0.037 0.000 1.157 56 T CA -0.705 61.426 62.100 0.053 0.000 1.025 56 T CB 0.972 69.876 68.868 0.060 0.000 1.441 56 T HN -0.066 nan 8.240 nan 0.000 0.504 57 K N 0.296 120.716 120.400 0.033 0.000 2.113 57 K HA -0.082 4.238 4.320 0.000 0.000 0.208 57 K C 1.556 178.167 176.600 0.019 0.000 1.047 57 K CA 1.455 57.756 56.287 0.024 0.000 0.928 57 K CB -0.118 32.396 32.500 0.023 0.000 0.716 57 K HN 0.495 nan 8.250 nan 0.000 0.446 58 K N -0.440 119.972 120.400 0.020 0.000 2.402 58 K HA 0.251 4.571 4.320 0.000 0.000 0.203 58 K C 0.311 176.919 176.600 0.014 0.000 1.077 58 K CA -0.056 56.239 56.287 0.015 0.000 1.051 58 K CB 0.945 33.452 32.500 0.012 0.000 0.907 58 K HN 0.012 nan 8.250 nan 0.000 0.554 59 I N 1.606 122.188 120.570 0.020 0.000 2.359 59 I HA 0.178 4.348 4.170 0.000 0.000 0.294 59 I C -0.424 175.705 176.117 0.020 0.000 0.987 59 I CA -0.277 61.033 61.300 0.017 0.000 1.225 59 I CB 1.988 40.001 38.000 0.021 0.000 1.366 59 I HN -0.134 nan 8.210 nan 0.000 0.466 60 T N 6.878 121.438 114.554 0.011 0.000 2.881 60 T HA 0.622 4.972 4.350 0.000 0.000 0.290 60 T C -0.348 174.355 174.700 0.006 0.000 1.000 60 T CA -0.493 61.614 62.100 0.011 0.000 0.978 60 T CB 1.710 70.582 68.868 0.008 0.000 0.997 60 T HN 0.261 nan 8.240 nan 0.000 0.443 61 L N 2.099 123.326 121.223 0.008 0.000 2.304 61 L HA 0.587 4.927 4.340 0.000 0.000 0.268 61 L C 1.299 178.169 176.870 0.001 0.000 1.010 61 L CA -1.180 53.661 54.840 0.001 0.000 0.813 61 L CB 1.059 43.119 42.059 0.003 0.000 1.315 61 L HN 0.388 nan 8.230 nan 0.000 0.445 62 K N 0.002 120.401 120.400 -0.002 0.000 2.366 62 K HA 0.075 4.395 4.320 0.000 0.000 0.198 62 K C 0.508 177.105 176.600 -0.005 0.000 1.044 62 K CA 0.505 56.791 56.287 -0.001 0.000 0.973 62 K CB 0.005 32.507 32.500 0.003 0.000 0.767 62 K HN 0.855 nan 8.250 nan 0.000 0.475 63 T N -2.369 112.181 114.554 -0.006 0.000 2.865 63 T HA 0.360 4.711 4.350 0.000 0.000 0.294 63 T C -2.712 171.988 174.700 0.000 0.000 1.119 63 T CA -1.661 60.432 62.100 -0.010 0.000 1.007 63 T CB 2.930 71.785 68.868 -0.021 0.000 1.225 63 T HN -0.244 nan 8.240 nan 0.000 0.515 64 P HA 0.315 nan 4.420 nan 0.000 0.263 64 P C -0.211 177.104 177.300 0.026 0.000 1.448 64 P CA -0.290 62.821 63.100 0.017 0.000 0.983 64 P CB -0.068 31.640 31.700 0.014 0.000 1.481 65 L N 0.204 121.437 121.223 0.017 0.000 2.305 65 L HA 0.435 4.775 4.340 0.000 0.000 0.281 65 L C 0.149 177.052 176.870 0.055 0.000 1.085 65 L CA -0.741 54.116 54.840 0.029 0.000 0.813 65 L CB 1.442 43.506 42.059 0.008 0.000 1.157 65 L HN -0.275 nan 8.230 nan 0.000 0.436 66 V N 1.488 121.456 119.914 0.090 0.000 2.709 66 V HA 0.384 4.504 4.120 0.000 0.000 0.308 66 V C -0.002 176.184 176.094 0.153 0.000 1.062 66 V CA -0.640 61.752 62.300 0.154 0.000 0.901 66 V CB 2.264 34.223 31.823 0.227 0.000 1.003 66 V HN 0.890 nan 8.190 nan 0.000 0.425 67 S N 2.549 118.352 115.700 0.172 0.000 2.554 67 S HA 0.519 4.990 4.470 0.000 0.000 0.278 67 S C 0.042 174.775 174.600 0.221 0.000 1.242 67 S CA -0.411 57.876 58.200 0.146 0.000 1.051 67 S CB 1.582 64.835 63.200 0.088 0.000 0.986 67 S HN 0.822 nan 8.310 nan 0.000 0.502 68 S N 3.355 119.149 115.700 0.156 0.000 2.531 68 S HA 0.309 4.779 4.470 0.000 0.000 0.279 68 S C -2.339 172.374 174.600 0.189 0.000 1.305 68 S CA -1.533 56.757 58.200 0.150 0.000 1.058 68 S CB 0.040 63.317 63.200 0.128 0.000 0.899 68 S HN 0.681 nan 8.310 nan 0.000 0.493 69 P HA 0.159 nan 4.420 nan 0.000 0.256 69 P C -1.023 176.410 177.300 0.222 0.000 1.688 69 P CA 0.208 63.462 63.100 0.258 0.000 1.162 69 P CB -0.387 31.465 31.700 0.253 0.000 1.870 70 M N 1.770 121.484 119.600 0.190 0.000 2.446 70 M HA 0.165 4.645 4.480 0.000 0.000 0.294 70 M C 0.872 177.113 176.300 -0.097 0.000 1.158 70 M CA -0.664 54.680 55.300 0.074 0.000 0.899 70 M CB 2.438 35.110 32.600 0.121 0.000 1.687 70 M HN -0.048 nan 8.290 nan 0.000 0.455 71 D N -0.664 119.474 120.400 -0.435 0.000 2.311 71 D HA -0.144 4.496 4.640 0.000 0.000 0.212 71 D C 1.134 177.272 176.300 -0.270 0.000 0.972 71 D CA 1.668 55.181 54.000 -0.811 0.000 0.887 71 D CB -0.391 39.940 40.800 -0.781 0.000 0.915 71 D HN 0.711 nan 8.370 nan 0.000 0.497 72 T N -3.320 111.186 114.554 -0.080 0.000 3.215 72 T HA 0.479 4.829 4.350 0.000 0.000 0.271 72 T C 0.917 175.668 174.700 0.085 0.000 1.012 72 T CA -0.397 61.721 62.100 0.031 0.000 0.899 72 T CB 0.351 69.277 68.868 0.096 0.000 1.089 72 T HN 0.078 nan 8.240 nan 0.000 0.552 73 V N -0.356 119.602 119.914 0.073 0.000 3.261 73 V HA 0.301 4.421 4.120 0.000 0.000 0.212 73 V C 0.356 176.492 176.094 0.070 0.000 1.381 73 V CA 0.130 62.463 62.300 0.056 0.000 1.322 73 V CB 0.829 32.706 31.823 0.090 0.000 1.188 73 V HN 0.487 nan 8.190 nan 0.000 0.520 74 T N 1.706 116.341 114.554 0.135 0.000 2.841 74 T HA 0.728 5.078 4.350 0.000 0.000 0.285 74 T C -0.697 174.147 174.700 0.239 0.000 0.991 74 T CA -0.271 61.924 62.100 0.159 0.000 0.966 74 T CB 2.390 71.359 68.868 0.167 0.000 0.962 74 T HN 0.344 nan 8.240 nan 0.000 0.438 75 E N 0.350 120.636 120.200 0.143 0.000 2.408 75 E HA 0.604 4.954 4.350 0.000 0.000 0.266 75 E C 1.154 177.762 176.600 0.013 0.000 1.025 75 E CA -0.929 55.540 56.400 0.115 0.000 0.881 75 E CB 1.171 30.977 29.700 0.177 0.000 1.660 75 E HN 0.455 nan 8.360 nan 0.000 0.458 76 A N 0.469 123.267 122.820 -0.037 0.000 1.870 76 A HA -0.248 4.072 4.320 0.000 0.000 0.219 76 A C 1.947 179.490 177.584 -0.069 0.000 1.224 76 A CA 2.882 54.878 52.037 -0.069 0.000 0.650 76 A CB -1.723 17.228 19.000 -0.082 0.000 0.836 76 A HN 0.699 nan 8.150 nan 0.000 0.454 77 G N -1.006 107.772 108.800 -0.038 0.000 2.529 77 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 77 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 77 G C 1.568 176.430 174.900 -0.064 0.000 1.177 77 G CA 2.081 47.158 45.100 -0.039 0.000 0.773 77 G HN 0.544 nan 8.290 nan 0.000 0.573 78 M N 1.571 121.146 119.600 -0.042 0.000 2.059 78 M HA 0.199 4.679 4.480 0.000 0.000 0.259 78 M C 2.769 179.014 176.300 -0.092 0.000 1.072 78 M CA 1.979 57.247 55.300 -0.055 0.000 1.117 78 M CB -0.784 31.808 32.600 -0.013 0.000 1.320 78 M HN 0.235 nan 8.290 nan 0.000 0.408 79 A N 0.179 122.950 122.820 -0.082 0.000 1.958 79 A HA -0.199 4.121 4.320 0.000 0.000 0.221 79 A C 2.222 179.703 177.584 -0.172 0.000 1.178 79 A CA 2.311 54.277 52.037 -0.119 0.000 0.642 79 A CB -1.319 17.612 19.000 -0.115 0.000 0.816 79 A HN 0.677 nan 8.150 nan 0.000 0.453 80 I N -0.764 119.684 120.570 -0.203 0.000 2.193 80 I HA -0.212 3.958 4.170 0.000 0.000 0.240 80 I C 2.994 178.914 176.117 -0.329 0.000 1.084 80 I CA 0.995 62.103 61.300 -0.319 0.000 1.365 80 I CB -0.480 37.251 38.000 -0.449 0.000 1.064 80 I HN 0.344 nan 8.210 nan 0.000 0.410 81 A N 0.231 122.889 122.820 -0.270 0.000 1.978 81 A HA -0.266 4.054 4.320 0.000 0.000 0.220 81 A C 2.246 179.619 177.584 -0.351 0.000 1.170 81 A CA 1.859 53.681 52.037 -0.359 0.000 0.636 81 A CB -0.562 18.220 19.000 -0.364 0.000 0.810 81 A HN 0.360 nan 8.150 nan 0.000 0.448 82 M N -0.285 119.176 119.600 -0.231 0.000 2.132 82 M HA 0.033 4.513 4.480 0.000 0.000 0.263 82 M C 2.227 178.429 176.300 -0.164 0.000 1.065 82 M CA 1.632 56.833 55.300 -0.164 0.000 1.122 82 M CB -0.497 32.039 32.600 -0.107 0.000 1.365 82 M HN 0.384 nan 8.290 nan 0.000 0.411 83 A N -0.557 122.151 122.820 -0.187 0.000 1.930 83 A HA -0.066 4.254 4.320 0.000 0.000 0.217 83 A C 2.130 179.604 177.584 -0.183 0.000 1.175 83 A CA 1.284 53.223 52.037 -0.164 0.000 0.627 83 A CB -0.972 17.930 19.000 -0.162 0.000 0.815 83 A HN 0.525 nan 8.150 nan 0.000 0.443 84 L N -0.082 120.962 121.223 -0.299 0.000 2.093 84 L HA -0.121 4.219 4.340 0.000 0.000 0.208 84 L C 2.686 179.391 176.870 -0.276 0.000 1.085 84 L CA 1.731 56.294 54.840 -0.462 0.000 0.755 84 L CB -0.625 40.848 42.059 -0.977 0.000 0.904 84 L HN 0.622 nan 8.230 nan 0.000 0.435 85 T N -4.104 110.341 114.554 -0.182 0.000 3.129 85 T HA 0.248 4.598 4.350 0.000 0.000 0.251 85 T C 1.312 176.007 174.700 -0.008 0.000 1.117 85 T CA 0.569 62.656 62.100 -0.021 0.000 1.034 85 T CB 0.663 69.503 68.868 -0.046 0.000 0.968 85 T HN 0.479 nan 8.240 nan 0.000 0.526 86 G N -0.479 108.300 108.800 -0.036 0.000 2.260 86 G HA2 0.089 4.049 3.960 0.000 0.000 0.179 86 G HA3 0.089 4.049 3.960 0.000 0.000 0.179 86 G C 0.391 175.273 174.900 -0.029 0.000 1.002 86 G CA -0.196 44.892 45.100 -0.020 0.000 0.677 86 G HN 0.923 nan 8.290 nan 0.000 0.486 87 G N -0.746 108.027 108.800 -0.045 0.000 3.039 87 G HA2 0.824 4.784 3.960 0.000 0.000 0.159 87 G HA3 0.824 4.784 3.960 0.000 0.000 0.159 87 G C -0.594 174.271 174.900 -0.059 0.000 1.284 87 G CA -0.198 44.882 45.100 -0.033 0.000 0.996 87 G HN 1.051 nan 8.290 nan 0.000 0.592 88 I N -1.838 118.697 120.570 -0.058 0.000 3.066 88 I HA 0.650 4.820 4.170 0.000 0.000 0.307 88 I C -0.606 175.436 176.117 -0.126 0.000 1.366 88 I CA -0.847 60.375 61.300 -0.131 0.000 0.972 88 I CB 2.234 40.129 38.000 -0.174 0.000 1.307 88 I HN 0.817 nan 8.210 nan 0.000 0.470 89 G N 3.001 111.662 108.800 -0.233 0.000 2.574 89 G HA2 0.693 4.653 3.960 0.000 0.000 0.299 89 G HA3 0.693 4.653 3.960 0.000 0.000 0.299 89 G C -2.063 172.641 174.900 -0.328 0.000 1.298 89 G CA -0.391 44.627 45.100 -0.137 0.000 0.952 89 G HN 0.308 nan 8.290 nan 0.000 0.477 90 F N 1.442 121.407 119.950 0.026 0.000 2.403 90 F HA 0.399 4.926 4.527 0.000 0.000 0.355 90 F C 0.478 176.318 175.800 0.067 0.000 1.119 90 F CA -0.969 57.054 58.000 0.038 0.000 1.007 90 F CB 1.635 40.665 39.000 0.050 0.000 1.194 90 F HN 0.079 nan 8.300 nan 0.000 0.443 91 I N 4.351 125.008 120.570 0.146 0.000 2.648 91 I HA -0.024 4.146 4.170 0.000 0.000 0.284 91 I C 0.994 177.218 176.117 0.178 0.000 1.153 91 I CA -0.092 61.276 61.300 0.112 0.000 1.426 91 I CB -0.021 37.976 38.000 -0.004 0.000 1.381 91 I HN 0.634 nan 8.210 nan 0.000 0.571 92 H N 6.864 126.048 119.070 0.191 0.000 2.597 92 H HA 0.167 4.723 4.556 0.000 0.000 0.370 92 H C 0.140 175.615 175.328 0.245 0.000 1.281 92 H CA -0.203 55.969 56.048 0.207 0.000 1.422 92 H CB 0.692 30.529 29.762 0.125 0.000 1.524 92 H HN 0.722 nan 8.280 nan 0.000 0.607 93 H N 0.101 119.261 119.070 0.149 0.000 2.512 93 H HA 0.112 4.668 4.556 0.000 0.000 0.276 93 H C -0.450 174.958 175.328 0.134 0.000 1.126 93 H CA -0.510 55.582 56.048 0.074 0.000 1.060 93 H CB -0.666 29.135 29.762 0.066 0.000 1.646 93 H HN 0.685 nan 8.280 nan 0.000 0.571 94 N N 1.848 120.630 118.700 0.137 0.000 3.298 94 N HA 0.243 4.983 4.740 0.000 0.000 0.292 94 N C -0.806 174.760 175.510 0.094 0.000 1.271 94 N CA 0.172 53.256 53.050 0.057 0.000 1.184 94 N CB -0.140 38.362 38.487 0.025 0.000 1.452 94 N HN 0.521 nan 8.380 nan 0.000 0.534 95 C N -1.157 118.144 119.300 0.002 0.000 3.197 95 C HA 0.341 4.801 4.460 0.000 0.000 0.343 95 C C 0.395 175.385 174.990 -0.000 0.000 1.291 95 C CA -1.138 57.808 59.018 -0.120 0.000 1.191 95 C CB 0.484 28.074 27.740 -0.250 0.000 1.444 95 C HN 0.451 nan 8.230 nan 0.000 0.468 96 T N -1.448 113.109 114.554 0.006 0.000 2.903 96 T HA 0.353 4.703 4.350 0.000 0.000 0.314 96 T C -1.598 173.181 174.700 0.132 0.000 1.078 96 T CA 0.049 62.200 62.100 0.085 0.000 1.114 96 T CB 0.277 69.204 68.868 0.098 0.000 0.987 96 T HN 0.633 nan 8.240 nan 0.000 0.548 97 P HA -0.072 nan 4.420 nan 0.000 0.216 97 P C 1.292 178.619 177.300 0.045 0.000 1.150 97 P CA 1.015 64.153 63.100 0.065 0.000 0.837 97 P CB 0.070 31.802 31.700 0.053 0.000 0.786 98 E N -1.438 118.815 120.200 0.088 0.000 2.051 98 E HA -0.166 4.184 4.350 0.000 0.000 0.192 98 E C 1.736 178.394 176.600 0.095 0.000 0.991 98 E CA 0.999 57.445 56.400 0.075 0.000 0.799 98 E CB -1.148 28.615 29.700 0.104 0.000 0.748 98 E HN 0.259 nan 8.360 nan 0.000 0.449 99 F N 1.369 121.314 119.950 -0.009 0.000 2.102 99 F HA -0.237 4.290 4.527 0.000 0.000 0.298 99 F C 2.433 178.206 175.800 -0.046 0.000 1.105 99 F CA 1.787 59.776 58.000 -0.017 0.000 1.239 99 F CB -0.077 38.919 39.000 -0.007 0.000 0.991 99 F HN -0.006 nan 8.300 nan 0.000 0.474 100 Q N 0.352 120.273 119.800 0.201 0.000 2.020 100 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 100 Q C 2.348 178.297 176.000 -0.085 0.000 0.982 100 Q CA 1.693 57.519 55.803 0.037 0.000 0.838 100 Q CB -0.450 28.327 28.738 0.065 0.000 0.899 100 Q HN 0.523 nan 8.270 nan 0.000 0.423 101 A N 0.900 123.682 122.820 -0.063 0.000 1.933 101 A HA -0.250 4.070 4.320 0.000 0.000 0.218 101 A C 1.755 179.273 177.584 -0.111 0.000 1.175 101 A CA 1.799 53.782 52.037 -0.089 0.000 0.628 101 A CB -0.904 18.044 19.000 -0.087 0.000 0.814 101 A HN 0.596 nan 8.150 nan 0.000 0.444 102 N N -0.147 118.471 118.700 -0.136 0.000 2.084 102 N HA -0.174 4.566 4.740 0.000 0.000 0.190 102 N C 1.587 176.967 175.510 -0.216 0.000 1.030 102 N CA 1.785 54.736 53.050 -0.164 0.000 0.849 102 N CB -0.220 38.154 38.487 -0.190 0.000 1.012 102 N HN 0.376 nan 8.380 nan 0.000 0.423 103 E N 0.167 120.170 120.200 -0.327 0.000 2.058 103 E HA -0.129 4.221 4.350 0.000 0.000 0.194 103 E C 2.177 178.675 176.600 -0.169 0.000 0.997 103 E CA 0.960 57.181 56.400 -0.298 0.000 0.801 103 E CB -0.727 28.764 29.700 -0.348 0.000 0.746 103 E HN 0.282 nan 8.360 nan 0.000 0.450 104 V N 1.677 121.505 119.914 -0.143 0.000 2.287 104 V HA -0.268 3.852 4.120 0.000 0.000 0.248 104 V C 2.660 178.701 176.094 -0.088 0.000 1.053 104 V CA 2.080 64.315 62.300 -0.108 0.000 1.027 104 V CB -0.604 31.159 31.823 -0.100 0.000 0.646 104 V HN 0.242 nan 8.190 nan 0.000 0.447 105 R N 0.692 121.140 120.500 -0.086 0.000 2.094 105 R HA -0.243 4.097 4.340 0.000 0.000 0.239 105 R C 2.377 178.652 176.300 -0.043 0.000 1.137 105 R CA 2.190 58.253 56.100 -0.062 0.000 0.943 105 R CB -0.309 29.953 30.300 -0.062 0.000 0.850 105 R HN 0.488 nan 8.270 nan 0.000 0.433 106 K N -0.105 120.264 120.400 -0.052 0.000 2.152 106 K HA -0.106 4.214 4.320 0.000 0.000 0.206 106 K C 2.039 178.652 176.600 0.022 0.000 1.048 106 K CA 1.542 57.819 56.287 -0.016 0.000 0.933 106 K CB 0.005 32.483 32.500 -0.037 0.000 0.721 106 K HN 0.112 nan 8.250 nan 0.000 0.447 107 V N 1.609 121.510 119.914 -0.021 0.000 2.302 107 V HA -0.165 3.955 4.120 0.000 0.000 0.243 107 V C 2.044 178.148 176.094 0.016 0.000 1.036 107 V CA 1.426 63.713 62.300 -0.023 0.000 1.020 107 V CB -0.272 31.501 31.823 -0.084 0.000 0.657 107 V HN 0.173 nan 8.190 nan 0.000 0.453 108 K N 0.708 121.100 120.400 -0.013 0.000 2.209 108 K HA -0.101 4.219 4.320 0.000 0.000 0.204 108 K C 1.736 178.347 176.600 0.019 0.000 1.048 108 K CA 1.137 57.420 56.287 -0.008 0.000 0.940 108 K CB -0.279 32.202 32.500 -0.032 0.000 0.729 108 K HN 0.431 nan 8.250 nan 0.000 0.451 109 K N -0.025 120.392 120.400 0.027 0.000 2.437 109 K HA 0.021 4.341 4.320 0.000 0.000 0.198 109 K C -0.036 176.590 176.600 0.044 0.000 1.024 109 K CA -0.330 55.969 56.287 0.021 0.000 1.148 109 K CB 0.071 32.572 32.500 0.002 0.000 0.860 109 K HN 0.016 nan 8.250 nan 0.000 0.515 110 Y N 2.169 122.449 120.300 -0.032 0.000 2.425 110 Y HA 0.048 4.598 4.550 0.000 0.000 0.331 110 Y C -0.408 175.483 175.900 -0.014 0.000 1.157 110 Y CA 0.123 58.208 58.100 -0.024 0.000 1.372 110 Y CB 0.651 39.092 38.460 -0.032 0.000 1.253 110 Y HN -0.005 nan 8.280 nan 0.000 0.536 111 E N 5.164 124.924 120.200 -0.732 0.000 2.522 111 E HA 0.286 4.636 4.350 0.000 0.000 0.315 111 E C -1.706 174.531 176.600 -0.605 0.000 0.917 111 E CA -0.419 55.684 56.400 -0.495 0.000 0.796 111 E CB 0.921 30.500 29.700 -0.201 0.000 1.323 111 E HN 0.763 nan 8.360 nan 0.000 0.397 234 P HA -0.004 nan 4.420 nan 0.000 0.234 234 P C 0.810 178.158 177.300 0.079 0.000 1.167 234 P CA 1.104 64.256 63.100 0.086 0.000 0.763 234 P CB 0.688 32.417 31.700 0.049 0.000 0.835 235 L N -1.280 120.003 121.223 0.100 0.000 2.664 235 L HA 0.303 4.643 4.340 0.000 0.000 0.233 235 L C 1.079 177.981 176.870 0.053 0.000 1.113 235 L CA -0.452 54.427 54.840 0.064 0.000 0.896 235 L CB -0.348 41.745 42.059 0.056 0.000 1.163 235 L HN -0.180 nan 8.230 nan 0.000 0.497 236 A N 0.766 123.636 122.820 0.083 0.000 2.583 236 A HA 0.090 4.410 4.320 0.000 0.000 0.249 236 A C 0.440 178.030 177.584 0.010 0.000 1.035 236 A CA 0.566 52.621 52.037 0.031 0.000 0.777 236 A CB -0.092 18.950 19.000 0.070 0.000 0.942 236 A HN 0.246 nan 8.150 nan 0.000 0.516 237 S N 3.358 119.044 115.700 -0.023 0.000 2.420 237 S HA 0.473 4.943 4.470 0.000 0.000 0.313 237 S C 0.031 174.613 174.600 -0.031 0.000 1.079 237 S CA -0.689 57.496 58.200 -0.024 0.000 1.104 237 S CB 0.539 63.719 63.200 -0.033 0.000 0.969 237 S HN 0.767 nan 8.310 nan 0.000 0.471 238 K N 1.378 121.769 120.400 -0.015 0.000 2.466 238 K HA 0.559 4.879 4.320 0.000 0.000 0.260 238 K C -1.182 175.411 176.600 -0.013 0.000 1.011 238 K CA -1.100 55.178 56.287 -0.014 0.000 0.871 238 K CB 0.890 33.393 32.500 0.005 0.000 1.404 238 K HN 0.442 nan 8.250 nan 0.000 0.450 239 D N 0.128 120.519 120.400 -0.015 0.000 2.447 239 D HA 0.129 4.769 4.640 0.000 0.000 0.265 239 D C 1.142 177.439 176.300 -0.006 0.000 1.250 239 D CA -0.216 53.776 54.000 -0.013 0.000 1.046 239 D CB 0.238 41.026 40.800 -0.019 0.000 1.095 239 D HN 0.550 nan 8.370 nan 0.000 0.555 240 A N -0.174 122.642 122.820 -0.005 0.000 1.948 240 A HA -0.233 4.087 4.320 0.000 0.000 0.220 240 A C 1.731 179.315 177.584 -0.001 0.000 1.177 240 A CA 1.543 53.579 52.037 -0.002 0.000 0.636 240 A CB -0.724 18.275 19.000 -0.002 0.000 0.815 240 A HN 0.586 nan 8.150 nan 0.000 0.449 241 K N -0.601 119.798 120.400 -0.002 0.000 2.551 241 K HA 0.135 4.455 4.320 0.000 0.000 0.204 241 K C -0.245 176.356 176.600 0.002 0.000 1.033 241 K CA 0.281 56.568 56.287 -0.001 0.000 1.187 241 K CB 0.002 32.499 32.500 -0.004 0.000 0.900 241 K HN 0.510 nan 8.250 nan 0.000 0.499 242 K N 0.146 120.549 120.400 0.004 0.000 3.274 242 K HA -0.185 4.135 4.320 0.000 0.000 0.300 242 K C -0.458 176.152 176.600 0.017 0.000 1.230 242 K CA 0.868 57.162 56.287 0.011 0.000 0.884 242 K CB -1.025 31.483 32.500 0.013 0.000 1.242 242 K HN 0.200 nan 8.250 nan 0.000 0.467 243 Q N 0.873 120.679 119.800 0.010 0.000 2.257 243 Q HA 0.331 4.671 4.340 0.000 0.000 0.255 243 Q C 0.449 176.454 176.000 0.008 0.000 0.920 243 Q CA -0.479 55.334 55.803 0.017 0.000 0.927 243 Q CB 1.046 29.788 28.738 0.007 0.000 1.229 243 Q HN 0.231 nan 8.270 nan 0.000 0.433 244 L N 2.461 123.698 121.223 0.022 0.000 2.605 244 L HA -0.095 4.245 4.340 0.000 0.000 0.296 244 L C 0.655 177.493 176.870 -0.052 0.000 1.255 244 L CA 0.247 55.076 54.840 -0.018 0.000 0.879 244 L CB -0.207 41.831 42.059 -0.034 0.000 1.124 244 L HN 0.373 nan 8.230 nan 0.000 0.507 245 L N 2.785 123.963 121.223 -0.074 0.000 2.461 245 L HA 0.176 4.516 4.340 0.000 0.000 0.272 245 L C 0.083 176.866 176.870 -0.145 0.000 1.197 245 L CA 0.159 54.939 54.840 -0.100 0.000 0.836 245 L CB 1.068 43.066 42.059 -0.101 0.000 1.105 245 L HN 0.673 nan 8.230 nan 0.000 0.477 246 C N 2.020 121.219 119.300 -0.168 0.000 2.880 246 C HA 0.852 5.312 4.460 0.000 0.000 0.320 246 C C 0.072 174.898 174.990 -0.273 0.000 1.176 246 C CA -0.238 58.651 59.018 -0.216 0.000 1.390 246 C CB 0.992 28.641 27.740 -0.152 0.000 1.846 246 C HN 0.926 nan 8.230 nan 0.000 0.478 247 G N 2.159 110.707 108.800 -0.419 0.000 2.569 247 G HA2 0.933 4.893 3.960 0.000 0.000 0.300 247 G HA3 0.933 4.893 3.960 0.000 0.000 0.300 247 G C -1.265 173.543 174.900 -0.154 0.000 1.269 247 G CA 0.020 44.854 45.100 -0.444 0.000 0.959 247 G HN 1.620 nan 8.290 nan 0.000 0.478 248 A N -0.640 122.241 122.820 0.102 0.000 2.515 248 A HA 0.886 5.206 4.320 0.000 0.000 0.298 248 A C -0.307 177.410 177.584 0.221 0.000 1.059 248 A CA -0.105 52.020 52.037 0.145 0.000 0.698 248 A CB 1.632 20.649 19.000 0.028 0.000 1.289 248 A HN 2.048 nan 8.150 nan 0.000 0.404 249 A N 1.791 124.728 122.820 0.194 0.000 2.276 249 A HA 0.726 5.046 4.320 0.000 0.000 0.316 249 A C -0.028 177.485 177.584 -0.119 0.000 1.229 249 A CA -0.349 51.748 52.037 0.100 0.000 0.851 249 A CB -0.205 18.916 19.000 0.201 0.000 1.165 249 A HN 1.694 nan 8.150 nan 0.000 0.513 250 I N -0.036 120.373 120.570 -0.269 0.000 3.002 250 I HA 0.928 5.098 4.170 0.000 0.000 0.310 250 I C 0.479 176.271 176.117 -0.542 0.000 1.087 250 I CA -1.011 59.998 61.300 -0.486 0.000 1.017 250 I CB 1.989 39.874 38.000 -0.191 0.000 1.226 250 I HN 0.576 nan 8.210 nan 0.000 0.443 251 G N 1.375 109.889 108.800 -0.476 0.000 2.509 251 G HA2 0.478 4.438 3.960 0.000 0.000 0.269 251 G HA3 0.478 4.438 3.960 0.000 0.000 0.269 251 G C 0.111 175.001 174.900 -0.016 0.000 1.416 251 G CA 0.130 45.165 45.100 -0.107 0.000 1.052 251 G HN 0.732 nan 8.290 nan 0.000 0.542 252 T N -0.741 113.886 114.554 0.121 0.000 3.151 252 T HA 0.123 4.473 4.350 0.000 0.000 0.239 252 T C 0.691 175.439 174.700 0.079 0.000 0.979 252 T CA 0.550 62.709 62.100 0.098 0.000 1.194 252 T CB -0.529 68.419 68.868 0.134 0.000 0.982 252 T HN 0.770 nan 8.240 nan 0.000 0.428 253 H N 2.775 121.828 119.070 -0.029 0.000 3.177 253 H HA 0.023 4.579 4.556 0.000 0.000 0.313 253 H C 1.104 176.410 175.328 -0.038 0.000 0.983 253 H CA -0.093 55.931 56.048 -0.041 0.000 1.358 253 H CB 0.406 30.127 29.762 -0.068 0.000 1.294 253 H HN 0.053 nan 8.280 nan 0.000 0.587 254 E N 3.285 123.458 120.200 -0.044 0.000 2.549 254 E HA -0.408 3.942 4.350 0.000 0.000 0.249 254 E C 1.389 177.908 176.600 -0.135 0.000 1.084 254 E CA 2.562 58.899 56.400 -0.106 0.000 1.243 254 E CB -0.706 28.966 29.700 -0.047 0.000 1.105 254 E HN 0.909 nan 8.360 nan 0.000 0.477 255 D N 0.833 121.128 120.400 -0.177 0.000 2.220 255 D HA -0.170 4.470 4.640 0.000 0.000 0.198 255 D C 1.376 177.619 176.300 -0.096 0.000 1.001 255 D CA 1.569 55.486 54.000 -0.139 0.000 0.875 255 D CB -0.236 40.434 40.800 -0.216 0.000 0.921 255 D HN 0.317 nan 8.370 nan 0.000 0.454 256 D N 0.141 120.423 120.400 -0.196 0.000 2.348 256 D HA -0.066 4.574 4.640 0.000 0.000 0.216 256 D C 1.613 177.902 176.300 -0.018 0.000 0.970 256 D CA 0.515 54.448 54.000 -0.111 0.000 0.889 256 D CB 0.094 40.804 40.800 -0.151 0.000 0.912 256 D HN 0.336 nan 8.370 nan 0.000 0.524 257 K N 0.099 120.492 120.400 -0.011 0.000 2.031 257 K HA -0.152 4.168 4.320 0.000 0.000 0.205 257 K C 2.123 178.832 176.600 0.183 0.000 1.049 257 K CA 0.656 56.991 56.287 0.081 0.000 0.939 257 K CB -0.220 32.239 32.500 -0.067 0.000 0.717 257 K HN 0.119 nan 8.250 nan 0.000 0.438 258 Y N 2.346 122.666 120.300 0.035 0.000 2.181 258 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 258 Y C 2.442 178.369 175.900 0.046 0.000 1.146 258 Y CA 1.595 59.724 58.100 0.049 0.000 1.164 258 Y CB -0.260 38.212 38.460 0.020 0.000 0.982 258 Y HN -0.101 nan 8.280 nan 0.000 0.515 259 R N 0.441 120.906 120.500 -0.058 0.000 2.094 259 R HA -0.206 4.134 4.340 0.000 0.000 0.239 259 R C 2.154 178.371 176.300 -0.137 0.000 1.137 259 R CA 2.009 58.026 56.100 -0.139 0.000 0.943 259 R CB -1.208 29.073 30.300 -0.030 0.000 0.850 259 R HN 0.471 nan 8.270 nan 0.000 0.433 260 L N 0.974 122.170 121.223 -0.045 0.000 2.079 260 L HA -0.187 4.153 4.340 0.000 0.000 0.210 260 L C 1.345 178.164 176.870 -0.085 0.000 1.081 260 L CA 2.077 56.893 54.840 -0.040 0.000 0.752 260 L CB -0.724 41.390 42.059 0.092 0.000 0.896 260 L HN 0.285 nan 8.230 nan 0.000 0.433 261 D N -0.490 119.903 120.400 -0.013 0.000 2.087 261 D HA -0.212 4.428 4.640 0.000 0.000 0.192 261 D C 2.292 178.527 176.300 -0.109 0.000 0.993 261 D CA 1.921 55.932 54.000 0.019 0.000 0.828 261 D CB -0.329 40.501 40.800 0.050 0.000 0.968 261 D HN 0.371 nan 8.370 nan 0.000 0.448 262 L N 0.378 121.451 121.223 -0.250 0.000 2.042 262 L HA -0.162 4.178 4.340 0.000 0.000 0.210 262 L C 2.686 179.464 176.870 -0.153 0.000 1.076 262 L CA 0.770 55.475 54.840 -0.226 0.000 0.749 262 L CB -0.551 41.311 42.059 -0.328 0.000 0.893 262 L HN 0.051 nan 8.230 nan 0.000 0.432 263 L N -0.144 120.986 121.223 -0.156 0.000 2.056 263 L HA -0.163 4.177 4.340 0.000 0.000 0.207 263 L C 2.960 179.737 176.870 -0.154 0.000 1.078 263 L CA 1.131 55.890 54.840 -0.135 0.000 0.749 263 L CB -0.785 41.200 42.059 -0.124 0.000 0.901 263 L HN 0.235 nan 8.230 nan 0.000 0.433 264 A N -0.012 122.679 122.820 -0.214 0.000 1.933 264 A HA -0.226 4.094 4.320 0.000 0.000 0.218 264 A C 2.228 179.731 177.584 -0.135 0.000 1.175 264 A CA 1.654 53.525 52.037 -0.277 0.000 0.628 264 A CB -0.658 18.011 19.000 -0.551 0.000 0.814 264 A HN 0.329 nan 8.150 nan 0.000 0.444 265 L N -0.692 120.478 121.223 -0.088 0.000 2.141 265 L HA 0.038 4.378 4.340 0.000 0.000 0.209 265 L C 2.512 179.352 176.870 -0.051 0.000 1.094 265 L CA 1.740 56.555 54.840 -0.042 0.000 0.763 265 L CB -0.344 41.696 42.059 -0.032 0.000 0.908 265 L HN 0.318 nan 8.230 nan 0.000 0.437 266 A N -1.055 121.722 122.820 -0.072 0.000 2.206 266 A HA 0.369 4.689 4.320 0.000 0.000 0.211 266 A C 1.549 179.094 177.584 -0.065 0.000 1.158 266 A CA 0.603 52.599 52.037 -0.067 0.000 0.761 266 A CB -0.746 18.206 19.000 -0.079 0.000 0.801 266 A HN 0.731 nan 8.150 nan 0.000 0.473 267 G N -1.197 107.560 108.800 -0.072 0.000 2.164 267 G HA2 -0.098 3.862 3.960 0.000 0.000 0.212 267 G HA3 -0.098 3.862 3.960 0.000 0.000 0.212 267 G C 0.108 174.960 174.900 -0.081 0.000 1.031 267 G CA 0.059 45.119 45.100 -0.067 0.000 0.730 267 G HN 1.076 nan 8.290 nan 0.000 0.501 268 V N 0.068 119.921 119.914 -0.102 0.000 2.521 268 V HA 0.348 4.468 4.120 0.000 0.000 0.286 268 V C 1.372 177.406 176.094 -0.100 0.000 1.034 268 V CA 1.137 63.373 62.300 -0.106 0.000 1.045 268 V CB 0.791 32.548 31.823 -0.109 0.000 0.974 268 V HN 0.428 nan 8.190 nan 0.000 0.480 269 D N 3.933 124.275 120.400 -0.096 0.000 2.162 269 D HA 0.056 4.696 4.640 0.000 0.000 0.203 269 D C 0.018 176.287 176.300 -0.051 0.000 0.967 269 D CA 1.197 55.152 54.000 -0.074 0.000 0.840 269 D CB 0.178 40.931 40.800 -0.080 0.000 0.972 269 D HN 0.512 nan 8.370 nan 0.000 0.482 270 V N -0.464 119.422 119.914 -0.047 0.000 2.841 270 V HA 0.592 4.712 4.120 0.000 0.000 0.310 270 V C -0.587 175.578 176.094 0.118 0.000 1.090 270 V CA -1.138 61.192 62.300 0.050 0.000 0.930 270 V CB 2.396 34.303 31.823 0.139 0.000 1.014 270 V HN -0.265 nan 8.190 nan 0.000 0.425 271 V N 3.591 123.580 119.914 0.125 0.000 2.540 271 V HA 0.633 4.754 4.120 0.000 0.000 0.302 271 V C -0.463 175.701 176.094 0.117 0.000 1.035 271 V CA -0.660 61.713 62.300 0.121 0.000 0.873 271 V CB 2.090 33.927 31.823 0.024 0.000 0.992 271 V HN 0.852 nan 8.190 nan 0.000 0.428 272 V N 6.901 126.871 119.914 0.094 0.000 2.417 272 V HA 0.548 4.668 4.120 0.000 0.000 0.291 272 V C -0.317 175.754 176.094 -0.039 0.000 1.024 272 V CA -0.526 61.757 62.300 -0.029 0.000 0.861 272 V CB 1.612 33.289 31.823 -0.244 0.000 0.985 272 V HN 0.752 nan 8.190 nan 0.000 0.436 273 L N 5.770 126.976 121.223 -0.028 0.000 2.407 273 L HA 0.330 4.670 4.340 0.000 0.000 0.282 273 L C 0.083 176.940 176.870 -0.023 0.000 1.110 273 L CA -0.123 54.702 54.840 -0.025 0.000 0.863 273 L CB 0.319 42.385 42.059 0.011 0.000 1.207 273 L HN 0.659 nan 8.230 nan 0.000 0.454 274 D N 2.771 123.153 120.400 -0.031 0.000 2.338 274 D HA 0.289 4.929 4.640 0.000 0.000 0.255 274 D C -0.329 176.012 176.300 0.068 0.000 1.237 274 D CA 0.436 54.459 54.000 0.038 0.000 0.883 274 D CB 0.804 41.693 40.800 0.148 0.000 1.087 274 D HN 0.441 nan 8.370 nan 0.000 0.485 275 S N 1.599 117.329 115.700 0.050 0.000 2.547 275 S HA 0.320 4.790 4.470 0.000 0.000 0.270 275 S C 0.676 175.297 174.600 0.035 0.000 1.150 275 S CA -0.152 58.078 58.200 0.049 0.000 0.850 275 S CB 0.970 64.201 63.200 0.051 0.000 1.118 275 S HN 0.304 nan 8.310 nan 0.000 0.461 276 S N 1.966 117.684 115.700 0.030 0.000 2.501 276 S HA 0.235 4.705 4.470 0.000 0.000 0.220 276 S C 0.432 175.044 174.600 0.021 0.000 0.997 276 S CA 0.204 58.417 58.200 0.021 0.000 0.919 276 S CB -0.081 63.128 63.200 0.014 0.000 0.778 276 S HN 0.621 nan 8.310 nan 0.000 0.523 277 Q N 0.500 120.318 119.800 0.029 0.000 2.878 277 Q HA 0.381 4.721 4.340 0.000 0.000 0.232 277 Q C 0.311 176.336 176.000 0.042 0.000 0.893 277 Q CA 0.024 55.844 55.803 0.030 0.000 0.742 277 Q CB 1.193 29.949 28.738 0.031 0.000 1.354 277 Q HN 0.410 nan 8.270 nan 0.000 0.466 278 G N 2.442 111.262 108.800 0.034 0.000 2.744 278 G HA2 -0.137 3.824 3.960 0.000 0.000 0.211 278 G HA3 -0.137 3.824 3.960 0.000 0.000 0.211 278 G C 0.636 175.558 174.900 0.037 0.000 1.143 278 G CA -0.112 45.012 45.100 0.040 0.000 0.788 278 G HN 0.541 nan 8.290 nan 0.000 0.534 279 N N 0.800 119.515 118.700 0.025 0.000 2.968 279 N HA 0.213 4.953 4.740 0.000 0.000 0.271 279 N C -0.348 175.168 175.510 0.010 0.000 1.174 279 N CA -0.154 52.901 53.050 0.009 0.000 1.096 279 N CB 0.047 38.531 38.487 -0.006 0.000 1.403 279 N HN 0.255 nan 8.380 nan 0.000 0.522 280 S N 1.509 117.219 115.700 0.018 0.000 2.618 280 S HA 0.288 4.758 4.470 0.000 0.000 0.277 280 S C 0.677 175.228 174.600 -0.081 0.000 1.138 280 S CA -0.844 57.350 58.200 -0.011 0.000 0.844 280 S CB 1.329 64.607 63.200 0.129 0.000 1.127 280 S HN 0.189 nan 8.310 nan 0.000 0.474 281 I N 0.597 121.011 120.570 -0.261 0.000 2.315 281 I HA 0.081 4.251 4.170 0.000 0.000 0.248 281 I C 1.478 177.464 176.117 -0.218 0.000 1.117 281 I CA 1.059 62.191 61.300 -0.280 0.000 1.404 281 I CB -0.765 36.996 38.000 -0.398 0.000 1.071 281 I HN 0.714 nan 8.210 nan 0.000 0.419 282 F N 0.630 120.586 119.950 0.011 0.000 2.065 282 F HA -0.280 4.247 4.527 0.000 0.000 0.298 282 F C 2.722 178.536 175.800 0.024 0.000 1.112 282 F CA 2.158 60.168 58.000 0.017 0.000 1.212 282 F CB -1.448 37.563 39.000 0.018 0.000 0.975 282 F HN 0.183 nan 8.300 nan 0.000 0.476 283 Q N 0.611 120.537 119.800 0.210 0.000 2.079 283 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 283 Q C 2.268 178.317 176.000 0.082 0.000 0.974 283 Q CA 1.568 57.449 55.803 0.130 0.000 0.840 283 Q CB -0.299 28.502 28.738 0.106 0.000 0.898 283 Q HN 0.464 nan 8.270 nan 0.000 0.430 284 I N 1.063 121.660 120.570 0.045 0.000 2.194 284 I HA -0.361 3.809 4.170 0.000 0.000 0.246 284 I C 1.853 177.996 176.117 0.042 0.000 1.093 284 I CA 1.733 63.048 61.300 0.024 0.000 1.355 284 I CB -0.402 37.590 38.000 -0.013 0.000 1.046 284 I HN 0.375 nan 8.210 nan 0.000 0.413 285 N N 0.103 118.830 118.700 0.045 0.000 2.142 285 N HA -0.218 4.522 4.740 0.000 0.000 0.186 285 N C 1.853 177.431 175.510 0.113 0.000 1.023 285 N CA 1.073 54.162 53.050 0.065 0.000 0.852 285 N CB -0.112 38.407 38.487 0.052 0.000 0.998 285 N HN 0.188 nan 8.380 nan 0.000 0.424 286 M N 1.082 120.751 119.600 0.116 0.000 2.117 286 M HA -0.042 4.438 4.480 0.000 0.000 0.262 286 M C 1.554 177.971 176.300 0.194 0.000 1.065 286 M CA 1.412 56.802 55.300 0.151 0.000 1.114 286 M CB -0.202 32.466 32.600 0.114 0.000 1.361 286 M HN 0.127 nan 8.290 nan 0.000 0.408 287 I N -0.411 120.235 120.570 0.127 0.000 2.226 287 I HA -0.349 3.821 4.170 0.000 0.000 0.245 287 I C 2.135 178.312 176.117 0.101 0.000 1.100 287 I CA 1.441 62.802 61.300 0.102 0.000 1.374 287 I CB -0.611 37.427 38.000 0.063 0.000 1.057 287 I HN 0.288 nan 8.210 nan 0.000 0.413 288 K N 0.076 120.535 120.400 0.098 0.000 2.057 288 K HA -0.233 4.087 4.320 0.000 0.000 0.207 288 K C 2.223 178.880 176.600 0.096 0.000 1.049 288 K CA 1.785 58.119 56.287 0.078 0.000 0.931 288 K CB -0.493 32.047 32.500 0.067 0.000 0.714 288 K HN 0.289 nan 8.250 nan 0.000 0.440 289 Y N 1.678 121.999 120.300 0.035 0.000 2.097 289 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 289 Y C 2.128 178.061 175.900 0.056 0.000 1.152 289 Y CA 1.777 59.899 58.100 0.038 0.000 1.136 289 Y CB -0.217 38.272 38.460 0.048 0.000 0.975 289 Y HN -0.060 nan 8.280 nan 0.000 0.498 290 M N 0.111 119.731 119.600 0.034 0.000 2.202 290 M HA -0.226 4.254 4.480 0.000 0.000 0.262 290 M C 1.753 178.051 176.300 -0.003 0.000 1.063 290 M CA 1.595 56.904 55.300 0.016 0.000 1.097 290 M CB -0.195 32.503 32.600 0.164 0.000 1.382 290 M HN 0.150 nan 8.290 nan 0.000 0.413 291 K N 0.182 120.576 120.400 -0.010 0.000 2.305 291 K HA 0.015 4.335 4.320 0.000 0.000 0.199 291 K C 1.593 178.156 176.600 -0.062 0.000 1.047 291 K CA 0.880 57.163 56.287 -0.008 0.000 0.976 291 K CB -0.204 32.302 32.500 0.010 0.000 0.765 291 K HN 0.498 nan 8.250 nan 0.000 0.474 292 E N 1.061 121.191 120.200 -0.116 0.000 2.028 292 E HA -0.119 4.231 4.350 0.000 0.000 0.190 292 E C 2.078 178.539 176.600 -0.232 0.000 0.984 292 E CA 1.006 57.321 56.400 -0.142 0.000 0.800 292 E CB 0.055 29.676 29.700 -0.132 0.000 0.758 292 E HN 0.167 nan 8.360 nan 0.000 0.448 293 K N 0.080 120.237 120.400 -0.405 0.000 2.025 293 K HA -0.094 4.226 4.320 0.000 0.000 0.207 293 K C 0.034 176.235 176.600 -0.666 0.000 1.049 293 K CA 1.053 56.971 56.287 -0.615 0.000 0.933 293 K CB 0.172 32.116 32.500 -0.927 0.000 0.714 293 K HN 0.062 nan 8.250 nan 0.000 0.438 294 Y N 0.048 120.254 120.300 -0.157 0.000 2.747 294 Y HA 0.283 4.833 4.550 0.000 0.000 0.362 294 Y C -2.152 173.708 175.900 -0.066 0.000 1.026 294 Y CA -2.464 55.581 58.100 -0.091 0.000 1.135 294 Y CB 1.328 39.742 38.460 -0.076 0.000 1.175 294 Y HN 0.156 nan 8.280 nan 0.000 0.643 295 P HA -0.190 nan 4.420 nan 0.000 0.220 295 P C 0.163 177.484 177.300 0.034 0.000 1.142 295 P CA 1.802 64.910 63.100 0.014 0.000 0.801 295 P CB 0.235 31.930 31.700 -0.010 0.000 0.764 296 N N -2.531 116.203 118.700 0.057 0.000 2.181 296 N HA 0.091 4.831 4.740 0.000 0.000 0.207 296 N C -0.154 175.379 175.510 0.039 0.000 1.182 296 N CA -0.450 52.625 53.050 0.041 0.000 0.893 296 N CB 0.095 38.602 38.487 0.032 0.000 1.032 296 N HN 0.008 nan 8.380 nan 0.000 0.513 297 L N 2.547 123.803 121.223 0.054 0.000 2.418 297 L HA 0.110 4.450 4.340 0.000 0.000 0.274 297 L C -0.172 176.711 176.870 0.023 0.000 1.135 297 L CA -0.054 54.794 54.840 0.013 0.000 0.870 297 L CB 0.342 42.380 42.059 -0.036 0.000 1.154 297 L HN 0.080 nan 8.230 nan 0.000 0.462 298 Q N 4.538 124.350 119.800 0.019 0.000 2.297 298 Q HA 0.276 4.616 4.340 0.000 0.000 0.267 298 Q C -0.748 175.280 176.000 0.048 0.000 1.006 298 Q CA -0.019 55.805 55.803 0.035 0.000 0.896 298 Q CB 1.314 30.076 28.738 0.040 0.000 1.186 298 Q HN 0.537 nan 8.270 nan 0.000 0.392 299 V N 4.377 124.321 119.914 0.049 0.000 2.715 299 V HA 0.569 4.689 4.120 0.000 0.000 0.310 299 V C 0.156 176.278 176.094 0.047 0.000 1.054 299 V CA -0.757 61.574 62.300 0.052 0.000 0.928 299 V CB 2.016 33.869 31.823 0.050 0.000 1.007 299 V HN 0.593 nan 8.190 nan 0.000 0.437 300 I N 2.094 122.686 120.570 0.037 0.000 2.569 300 I HA 0.697 4.867 4.170 0.000 0.000 0.296 300 I C 0.511 176.628 176.117 -0.000 0.000 1.028 300 I CA -0.518 60.788 61.300 0.010 0.000 1.082 300 I CB 2.177 40.161 38.000 -0.027 0.000 1.264 300 I HN 0.742 nan 8.210 nan 0.000 0.429 301 G N 2.786 111.587 108.800 0.001 0.000 2.372 301 G HA2 0.514 4.474 3.960 0.000 0.000 0.323 301 G HA3 0.514 4.474 3.960 0.000 0.000 0.323 301 G C 0.536 175.437 174.900 0.002 0.000 1.152 301 G CA 0.077 45.181 45.100 0.007 0.000 0.906 301 G HN 0.979 nan 8.290 nan 0.000 0.460 302 G N 2.211 111.017 108.800 0.010 0.000 2.679 302 G HA2 -0.348 3.612 3.960 0.000 0.000 0.373 302 G HA3 -0.348 3.612 3.960 0.000 0.000 0.373 302 G C 0.315 175.218 174.900 0.004 0.000 1.114 302 G CA 1.237 46.346 45.100 0.016 0.000 0.898 302 G HN 1.236 nan 8.290 nan 0.000 0.648 303 N N -1.312 117.394 118.700 0.010 0.000 3.063 303 N HA 0.449 5.189 4.740 0.000 0.000 0.242 303 N C -0.723 174.793 175.510 0.011 0.000 1.146 303 N CA 0.270 53.324 53.050 0.007 0.000 0.974 303 N CB 1.930 40.423 38.487 0.009 0.000 1.584 303 N HN 1.052 nan 8.380 nan 0.000 0.636 304 V N 0.013 119.933 119.914 0.010 0.000 2.919 304 V HA 0.818 4.938 4.120 0.000 0.000 0.316 304 V C 0.595 176.694 176.094 0.008 0.000 1.077 304 V CA -0.530 61.775 62.300 0.009 0.000 0.977 304 V CB 1.731 33.560 31.823 0.010 0.000 1.039 304 V HN 0.449 nan 8.190 nan 0.000 0.441 305 V N -1.931 117.984 119.914 0.002 0.000 3.382 305 V HA 0.481 4.601 4.120 0.000 0.000 0.296 305 V C 0.375 176.465 176.094 -0.007 0.000 1.529 305 V CA 0.507 62.808 62.300 0.001 0.000 1.048 305 V CB -0.198 31.625 31.823 0.000 0.000 0.878 305 V HN 0.937 nan 8.190 nan 0.000 0.442 306 T N 0.691 115.234 114.554 -0.019 0.000 2.900 306 T HA 0.757 5.107 4.350 0.000 0.000 0.295 306 T C 1.163 175.814 174.700 -0.080 0.000 1.044 306 T CA 0.283 62.356 62.100 -0.045 0.000 0.995 306 T CB 1.952 70.791 68.868 -0.049 0.000 1.072 306 T HN 0.294 nan 8.240 nan 0.000 0.473 307 A N 1.715 124.446 122.820 -0.149 0.000 1.940 307 A HA 0.061 4.381 4.320 0.000 0.000 0.219 307 A C 2.410 179.752 177.584 -0.404 0.000 1.176 307 A CA 2.100 53.931 52.037 -0.344 0.000 0.631 307 A CB -1.018 17.677 19.000 -0.510 0.000 0.814 307 A HN 0.950 nan 8.150 nan 0.000 0.446 308 A N -0.761 121.902 122.820 -0.261 0.000 1.902 308 A HA -0.212 4.108 4.320 0.000 0.000 0.217 308 A C 2.134 179.651 177.584 -0.112 0.000 1.181 308 A CA 1.683 53.608 52.037 -0.187 0.000 0.623 308 A CB -0.577 18.348 19.000 -0.125 0.000 0.818 308 A HN 0.656 nan 8.150 nan 0.000 0.443 309 Q N -0.638 119.116 119.800 -0.078 0.000 2.050 309 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 309 Q C 2.450 178.436 176.000 -0.022 0.000 0.980 309 Q CA 1.351 57.130 55.803 -0.040 0.000 0.840 309 Q CB -0.422 28.302 28.738 -0.024 0.000 0.898 309 Q HN 0.673 nan 8.270 nan 0.000 0.424 310 A N 1.780 124.595 122.820 -0.009 0.000 1.908 310 A HA -0.270 4.050 4.320 0.000 0.000 0.218 310 A C 2.043 179.664 177.584 0.063 0.000 1.181 310 A CA 1.761 53.829 52.037 0.052 0.000 0.627 310 A CB -0.568 18.515 19.000 0.139 0.000 0.818 310 A HN 0.245 nan 8.150 nan 0.000 0.445 311 K N -0.046 120.393 120.400 0.066 0.000 2.074 311 K HA -0.237 4.083 4.320 0.000 0.000 0.209 311 K C 1.771 178.344 176.600 -0.046 0.000 1.048 311 K CA 1.977 58.288 56.287 0.040 0.000 0.926 311 K CB -0.391 32.114 32.500 0.009 0.000 0.713 311 K HN 0.696 nan 8.250 nan 0.000 0.444 312 N N 0.441 119.120 118.700 -0.036 0.000 2.084 312 N HA -0.131 4.609 4.740 0.000 0.000 0.190 312 N C 1.933 177.424 175.510 -0.031 0.000 1.030 312 N CA 1.283 54.311 53.050 -0.037 0.000 0.849 312 N CB -0.084 38.384 38.487 -0.032 0.000 1.012 312 N HN 0.131 nan 8.380 nan 0.000 0.423 313 L N 0.725 121.937 121.223 -0.019 0.000 2.093 313 L HA -0.091 4.249 4.340 0.000 0.000 0.208 313 L C 2.131 178.988 176.870 -0.022 0.000 1.085 313 L CA 0.861 55.696 54.840 -0.009 0.000 0.755 313 L CB -0.468 41.594 42.059 0.005 0.000 0.904 313 L HN 0.216 nan 8.230 nan 0.000 0.435 314 I N 0.047 120.588 120.570 -0.048 0.000 2.226 314 I HA -0.274 3.896 4.170 0.000 0.000 0.245 314 I C 2.129 178.189 176.117 -0.095 0.000 1.100 314 I CA 1.202 62.449 61.300 -0.089 0.000 1.374 314 I CB -0.350 37.528 38.000 -0.205 0.000 1.057 314 I HN 0.252 nan 8.210 nan 0.000 0.413 315 D N 1.125 121.463 120.400 -0.103 0.000 2.144 315 D HA -0.142 4.498 4.640 0.000 0.000 0.199 315 D C 2.202 178.479 176.300 -0.038 0.000 0.984 315 D CA 1.499 55.453 54.000 -0.078 0.000 0.834 315 D CB -0.134 40.624 40.800 -0.069 0.000 0.955 315 D HN 0.330 nan 8.370 nan 0.000 0.465 316 A N -0.296 122.509 122.820 -0.026 0.000 2.067 316 A HA 0.244 4.564 4.320 0.000 0.000 0.219 316 A C 1.723 179.309 177.584 0.003 0.000 1.158 316 A CA 1.643 53.678 52.037 -0.005 0.000 0.661 316 A CB -0.220 18.783 19.000 0.005 0.000 0.801 316 A HN 0.329 nan 8.150 nan 0.000 0.452 317 G N -1.151 107.647 108.800 -0.004 0.000 2.151 317 G HA2 0.012 3.972 3.960 0.000 0.000 0.156 317 G HA3 0.012 3.972 3.960 0.000 0.000 0.156 317 G C 0.185 175.094 174.900 0.015 0.000 1.017 317 G CA 0.136 45.240 45.100 0.006 0.000 0.686 317 G HN 1.629 nan 8.290 nan 0.000 0.503 318 V N -2.240 117.682 119.914 0.013 0.000 2.811 318 V HA 0.519 4.639 4.120 0.000 0.000 0.302 318 V C 0.958 177.068 176.094 0.025 0.000 1.063 318 V CA 0.554 62.867 62.300 0.022 0.000 1.088 318 V CB 1.351 33.185 31.823 0.019 0.000 0.982 318 V HN 0.139 nan 8.190 nan 0.000 0.485 319 D N 2.398 122.817 120.400 0.032 0.000 2.354 319 D HA 0.423 5.063 4.640 0.000 0.000 0.209 319 D C 0.588 176.912 176.300 0.039 0.000 1.015 319 D CA 1.378 55.399 54.000 0.035 0.000 0.867 319 D CB 1.231 42.054 40.800 0.038 0.000 0.933 319 D HN 0.955 nan 8.370 nan 0.000 0.520 320 A N 0.232 123.074 122.820 0.037 0.000 2.601 320 A HA 0.631 4.951 4.320 0.000 0.000 0.291 320 A C -1.839 175.761 177.584 0.027 0.000 1.075 320 A CA -0.602 51.458 52.037 0.038 0.000 0.671 320 A CB 0.999 20.027 19.000 0.046 0.000 1.277 320 A HN 0.042 nan 8.150 nan 0.000 0.417 321 L N 0.645 121.884 121.223 0.027 0.000 2.365 321 L HA 0.650 4.990 4.340 0.000 0.000 0.273 321 L C 0.206 177.080 176.870 0.006 0.000 1.000 321 L CA -0.574 54.278 54.840 0.019 0.000 0.819 321 L CB 2.101 44.181 42.059 0.036 0.000 1.284 321 L HN 0.814 nan 8.230 nan 0.000 0.418 322 R N 2.423 122.916 120.500 -0.011 0.000 2.215 322 R HA 0.565 4.905 4.340 0.000 0.000 0.336 322 R C -1.464 174.836 176.300 -0.000 0.000 0.996 322 R CA -0.441 55.645 56.100 -0.024 0.000 0.847 322 R CB 1.116 31.377 30.300 -0.064 0.000 1.127 322 R HN 0.399 nan 8.270 nan 0.000 0.465 323 V N 3.781 123.704 119.914 0.015 0.000 2.398 323 V HA 0.804 4.924 4.120 0.000 0.000 0.286 323 V C 0.271 176.382 176.094 0.028 0.000 1.026 323 V CA -0.174 62.140 62.300 0.023 0.000 0.868 323 V CB 1.534 33.377 31.823 0.032 0.000 0.982 323 V HN 1.004 nan 8.190 nan 0.000 0.443 324 G N 4.681 113.492 108.800 0.020 0.000 2.249 324 G HA2 0.313 4.273 3.960 0.000 0.000 0.252 324 G HA3 0.313 4.273 3.960 0.000 0.000 0.252 324 G C -1.381 173.527 174.900 0.014 0.000 1.697 324 G CA -0.692 44.420 45.100 0.019 0.000 0.916 324 G HN 0.714 nan 8.290 nan 0.000 0.725 325 M N 3.034 122.639 119.600 0.009 0.000 2.098 325 M HA 0.525 5.005 4.480 0.000 0.000 0.265 325 M C 0.908 177.211 176.300 0.005 0.000 0.940 325 M CA 0.877 56.181 55.300 0.008 0.000 1.007 325 M CB 0.879 33.483 32.600 0.006 0.000 1.823 325 M HN 2.429 nan 8.290 nan 0.000 0.453 326 G N 1.993 110.798 108.800 0.008 0.000 2.195 326 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 326 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 326 G C 0.573 175.479 174.900 0.009 0.000 0.984 326 G CA 0.517 45.621 45.100 0.006 0.000 0.633 326 G HN 1.020 nan 8.290 nan 0.000 0.525 327 C N 1.457 120.763 119.300 0.010 0.000 2.522 327 C HA 0.584 5.044 4.460 0.000 0.000 0.271 327 C C 1.917 176.931 174.990 0.040 0.000 1.425 327 C CA -0.116 58.909 59.018 0.011 0.000 1.751 327 C CB -1.280 26.454 27.740 -0.009 0.000 1.775 327 C HN 1.285 nan 8.230 nan 0.000 0.557 328 G N 1.687 110.515 108.800 0.048 0.000 2.380 328 G HA2 0.345 4.305 3.960 0.000 0.000 0.242 328 G HA3 0.345 4.305 3.960 0.000 0.000 0.242 328 G C 1.015 175.962 174.900 0.077 0.000 1.298 328 G CA 0.575 45.719 45.100 0.074 0.000 0.878 328 G HN 0.733 nan 8.290 nan 0.000 0.542 329 S N 2.232 118.004 115.700 0.120 0.000 2.407 329 S HA -0.239 4.231 4.470 0.000 0.000 0.235 329 S C 1.833 176.484 174.600 0.085 0.000 1.036 329 S CA 1.531 59.805 58.200 0.123 0.000 1.013 329 S CB -0.231 63.080 63.200 0.186 0.000 0.820 329 S HN 0.900 nan 8.310 nan 0.000 0.476 330 I N -0.501 120.099 120.570 0.051 0.000 3.904 330 I HA 0.462 4.632 4.170 0.000 0.000 0.333 330 I C 0.811 176.904 176.117 -0.039 0.000 1.361 330 I CA -1.436 59.841 61.300 -0.038 0.000 1.116 330 I CB -1.897 35.983 38.000 -0.201 0.000 1.028 330 I HN 0.409 nan 8.210 nan 0.000 0.398 331 C N 2.388 121.684 119.300 -0.007 0.000 2.463 331 C HA 0.711 5.171 4.460 0.000 0.000 0.380 331 C C 1.328 176.314 174.990 -0.006 0.000 1.264 331 C CA -0.654 58.358 59.018 -0.009 0.000 2.161 331 C CB 0.295 28.038 27.740 0.005 0.000 2.515 331 C HN 0.612 nan 8.230 nan 0.000 0.565 332 I N 0.505 121.068 120.570 -0.011 0.000 3.994 332 I HA 0.143 4.313 4.170 0.000 0.000 0.323 332 I C 1.215 177.328 176.117 -0.008 0.000 1.501 332 I CA 0.229 61.524 61.300 -0.008 0.000 1.112 332 I CB -0.594 37.399 38.000 -0.012 0.000 1.254 332 I HN 0.518 nan 8.210 nan 0.000 0.495 333 T N 1.130 115.680 114.554 -0.007 0.000 2.652 333 T HA -0.192 4.158 4.350 0.000 0.000 0.267 333 T C 1.748 176.446 174.700 -0.003 0.000 1.039 333 T CA 2.273 64.370 62.100 -0.005 0.000 1.153 333 T CB -0.235 68.632 68.868 -0.003 0.000 0.863 333 T HN 0.495 nan 8.240 nan 0.000 0.428 334 Q N 0.237 120.036 119.800 -0.001 0.000 2.181 334 Q HA -0.154 4.186 4.340 0.000 0.000 0.205 334 Q C 2.386 178.386 176.000 -0.001 0.000 0.980 334 Q CA 1.344 57.146 55.803 -0.001 0.000 0.862 334 Q CB -0.089 28.649 28.738 -0.000 0.000 0.905 334 Q HN 0.625 nan 8.270 nan 0.000 0.429 335 E N -0.138 120.061 120.200 -0.001 0.000 2.033 335 E HA -0.130 4.220 4.350 0.000 0.000 0.189 335 E C 1.943 178.541 176.600 -0.003 0.000 0.979 335 E CA 0.938 57.337 56.400 -0.002 0.000 0.802 335 E CB 0.300 29.999 29.700 -0.001 0.000 0.763 335 E HN 0.124 nan 8.360 nan 0.000 0.449 336 V N 1.358 121.269 119.914 -0.005 0.000 2.255 336 V HA -0.196 3.924 4.120 0.000 0.000 0.243 336 V C 2.278 178.369 176.094 -0.005 0.000 1.038 336 V CA 1.378 63.674 62.300 -0.007 0.000 1.008 336 V CB -0.328 31.489 31.823 -0.010 0.000 0.645 336 V HN 0.323 nan 8.190 nan 0.000 0.449 337 L N 0.086 121.306 121.223 -0.005 0.000 2.592 337 L HA 0.389 4.729 4.340 0.000 0.000 0.227 337 L C 1.522 178.391 176.870 -0.002 0.000 1.127 337 L CA 0.581 55.419 54.840 -0.003 0.000 0.884 337 L CB -0.505 41.552 42.059 -0.003 0.000 1.065 337 L HN 0.420 nan 8.230 nan 0.000 0.457 338 A N -0.884 121.935 122.820 -0.002 0.000 2.861 338 A HA -0.284 4.036 4.320 0.000 0.000 0.261 338 A C 0.393 177.976 177.584 -0.001 0.000 1.351 338 A CA 1.060 53.096 52.037 -0.001 0.000 0.904 338 A CB -2.271 16.729 19.000 -0.001 0.000 1.076 338 A HN 0.532 nan 8.150 nan 0.000 0.729 339 C N -1.743 117.556 119.300 -0.001 0.000 2.707 339 C HA 0.886 5.346 4.460 0.000 0.000 0.313 339 C C 0.779 175.769 174.990 0.000 0.000 1.209 339 C CA 1.021 60.039 59.018 -0.000 0.000 1.635 339 C CB 1.127 28.867 27.740 0.001 0.000 2.206 339 C HN 2.488 nan 8.230 nan 0.000 0.485 340 G N 3.328 112.127 108.800 -0.000 0.000 2.339 340 G HA2 0.453 4.413 3.960 0.000 0.000 0.275 340 G HA3 0.453 4.413 3.960 0.000 0.000 0.275 340 G C -1.644 173.255 174.900 -0.002 0.000 1.323 340 G CA -0.474 44.625 45.100 -0.001 0.000 0.927 340 G HN 0.971 nan 8.290 nan 0.000 0.486 341 R N -0.353 120.144 120.500 -0.004 0.000 2.604 341 R HA 0.509 4.849 4.340 0.000 0.000 0.261 341 R C -3.094 173.197 176.300 -0.016 0.000 1.080 341 R CA -1.249 54.848 56.100 -0.005 0.000 0.917 341 R CB 2.143 32.443 30.300 -0.001 0.000 1.252 341 R HN 0.401 nan 8.270 nan 0.000 0.456 342 P HA -0.000 nan 4.420 nan 0.000 0.262 342 P C -0.244 177.016 177.300 -0.067 0.000 1.199 342 P CA 0.083 63.161 63.100 -0.036 0.000 0.763 342 P CB 1.107 32.803 31.700 -0.006 0.000 0.790 343 Q N 5.115 124.824 119.800 -0.152 0.000 2.029 343 Q HA -0.258 4.082 4.340 0.000 0.000 0.209 343 Q C 2.043 177.891 176.000 -0.253 0.000 0.999 343 Q CA 2.728 58.394 55.803 -0.228 0.000 0.857 343 Q CB -1.183 27.349 28.738 -0.343 0.000 0.926 343 Q HN 0.522 nan 8.270 nan 0.000 0.415 344 A N -1.083 121.499 122.820 -0.396 0.000 1.978 344 A HA -0.214 4.106 4.320 0.000 0.000 0.220 344 A C 2.280 179.850 177.584 -0.023 0.000 1.170 344 A CA 2.117 54.102 52.037 -0.086 0.000 0.636 344 A CB -0.954 18.236 19.000 0.317 0.000 0.810 344 A HN 0.521 nan 8.150 nan 0.000 0.448 345 T N -0.133 114.472 114.554 0.085 0.000 2.770 345 T HA 0.080 4.430 4.350 0.000 0.000 0.263 345 T C 2.270 177.001 174.700 0.051 0.000 1.039 345 T CA 1.385 63.571 62.100 0.145 0.000 1.142 345 T CB -0.382 68.591 68.868 0.175 0.000 0.868 345 T HN 0.594 nan 8.240 nan 0.000 0.435 346 A N 0.990 123.819 122.820 0.015 0.000 1.902 346 A HA -0.034 4.286 4.320 0.000 0.000 0.217 346 A C 2.551 180.134 177.584 -0.001 0.000 1.181 346 A CA 1.257 53.298 52.037 0.007 0.000 0.623 346 A CB -0.976 18.023 19.000 -0.001 0.000 0.818 346 A HN 0.347 nan 8.150 nan 0.000 0.443 347 V N -1.404 118.508 119.914 -0.003 0.000 2.295 347 V HA -0.272 3.848 4.120 0.000 0.000 0.246 347 V C 2.348 178.420 176.094 -0.037 0.000 1.049 347 V CA 2.129 64.438 62.300 0.015 0.000 1.024 347 V CB -1.023 30.852 31.823 0.086 0.000 0.648 347 V HN 0.718 nan 8.190 nan 0.000 0.447 348 Y N 1.191 121.340 120.300 -0.251 0.000 2.133 348 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 348 Y C 2.565 178.386 175.900 -0.132 0.000 1.134 348 Y CA 1.700 59.594 58.100 -0.343 0.000 1.133 348 Y CB -0.202 37.758 38.460 -0.834 0.000 0.987 348 Y HN 0.027 nan 8.280 nan 0.000 0.502 349 K N -0.115 120.203 120.400 -0.137 0.000 2.002 349 K HA -0.122 4.198 4.320 0.000 0.000 0.209 349 K C 2.189 178.738 176.600 -0.084 0.000 1.048 349 K CA 1.673 57.892 56.287 -0.113 0.000 0.930 349 K CB -1.046 31.467 32.500 0.023 0.000 0.714 349 K HN 0.324 nan 8.250 nan 0.000 0.438 350 V N 2.055 121.951 119.914 -0.030 0.000 2.307 350 V HA -0.240 3.880 4.120 0.000 0.000 0.245 350 V C 2.679 178.811 176.094 0.064 0.000 1.045 350 V CA 2.153 64.476 62.300 0.037 0.000 1.024 350 V CB -0.873 30.973 31.823 0.038 0.000 0.651 350 V HN 0.423 nan 8.190 nan 0.000 0.449 351 S N -0.095 115.610 115.700 0.007 0.000 2.359 351 S HA -0.299 4.171 4.470 0.000 0.000 0.224 351 S C 1.991 176.608 174.600 0.028 0.000 1.035 351 S CA 1.649 59.868 58.200 0.031 0.000 1.018 351 S CB -0.607 62.614 63.200 0.035 0.000 0.876 351 S HN 0.581 nan 8.310 nan 0.000 0.448 352 E N 0.518 120.681 120.200 -0.062 0.000 2.097 352 E HA -0.212 4.138 4.350 0.000 0.000 0.196 352 E C 1.771 178.369 176.600 -0.004 0.000 1.000 352 E CA 1.630 57.990 56.400 -0.065 0.000 0.804 352 E CB -0.453 29.080 29.700 -0.278 0.000 0.740 352 E HN 0.808 nan 8.360 nan 0.000 0.454 353 Y N 0.279 120.551 120.300 -0.046 0.000 2.176 353 Y HA 0.035 4.585 4.550 0.000 0.000 0.291 353 Y C 2.235 178.242 175.900 0.178 0.000 1.122 353 Y CA 1.716 59.853 58.100 0.062 0.000 1.128 353 Y CB -0.723 37.783 38.460 0.077 0.000 1.005 353 Y HN 0.040 nan 8.280 nan 0.000 0.509 354 A N 1.783 124.697 122.820 0.157 0.000 1.948 354 A HA -0.276 4.044 4.320 0.000 0.000 0.220 354 A C 2.278 179.886 177.584 0.040 0.000 1.177 354 A CA 2.264 54.377 52.037 0.128 0.000 0.636 354 A CB -0.921 18.152 19.000 0.121 0.000 0.815 354 A HN 0.680 nan 8.150 nan 0.000 0.449 355 R N -0.355 120.112 120.500 -0.055 0.000 2.159 355 R HA -0.116 4.224 4.340 0.000 0.000 0.237 355 R C 1.735 177.865 176.300 -0.282 0.000 1.131 355 R CA 1.554 57.571 56.100 -0.139 0.000 0.982 355 R CB -0.497 29.692 30.300 -0.185 0.000 0.868 355 R HN 0.463 nan 8.270 nan 0.000 0.453 356 R N -0.078 120.144 120.500 -0.462 0.000 2.357 356 R HA -0.019 4.321 4.340 0.000 0.000 0.202 356 R C 0.111 175.606 176.300 -1.342 0.000 1.047 356 R CA 0.775 56.352 56.100 -0.871 0.000 1.034 356 R CB 0.020 29.700 30.300 -1.033 0.000 0.875 356 R HN 0.325 nan 8.270 nan 0.000 0.473 357 F N -1.384 118.436 119.950 -0.217 0.000 2.817 357 F HA 0.318 4.845 4.527 0.000 0.000 0.319 357 F C 1.238 176.973 175.800 -0.109 0.000 1.136 357 F CA -0.222 57.679 58.000 -0.165 0.000 1.177 357 F CB 0.939 39.821 39.000 -0.197 0.000 1.088 357 F HN 0.025 nan 8.300 nan 0.000 0.520 358 G N 1.049 109.820 108.800 -0.048 0.000 2.212 358 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 358 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 358 G C 0.004 174.916 174.900 0.020 0.000 1.002 358 G CA 0.421 45.508 45.100 -0.022 0.000 0.729 358 G HN 0.221 nan 8.290 nan 0.000 0.517 359 V N 1.669 121.613 119.914 0.049 0.000 2.368 359 V HA 0.338 4.458 4.120 0.000 0.000 0.266 359 V C -1.337 174.784 176.094 0.045 0.000 1.045 359 V CA -1.489 60.843 62.300 0.053 0.000 0.899 359 V CB 1.332 33.196 31.823 0.068 0.000 1.006 359 V HN 0.086 nan 8.190 nan 0.000 0.470 360 P HA 0.152 nan 4.420 nan 0.000 0.269 360 P C -0.666 176.663 177.300 0.048 0.000 1.215 360 P CA 0.007 63.133 63.100 0.044 0.000 0.780 360 P CB 0.706 32.432 31.700 0.044 0.000 0.898 361 V N 4.644 124.589 119.914 0.052 0.000 2.409 361 V HA 0.309 4.429 4.120 0.000 0.000 0.291 361 V C 0.146 176.271 176.094 0.051 0.000 1.020 361 V CA -0.464 61.866 62.300 0.051 0.000 0.848 361 V CB 1.226 33.082 31.823 0.055 0.000 0.990 361 V HN 0.389 nan 8.190 nan 0.000 0.430 362 I N 4.762 125.357 120.570 0.040 0.000 2.301 362 I HA 0.406 4.576 4.170 0.000 0.000 0.292 362 I C 0.859 177.005 176.117 0.048 0.000 1.046 362 I CA -0.248 61.075 61.300 0.039 0.000 1.282 362 I CB 1.341 39.345 38.000 0.007 0.000 1.409 362 I HN 0.668 nan 8.210 nan 0.000 0.484 363 A N 5.120 127.983 122.820 0.072 0.000 2.457 363 A HA 0.157 4.477 4.320 0.000 0.000 0.298 363 A C -0.221 177.423 177.584 0.100 0.000 1.288 363 A CA -0.143 51.956 52.037 0.103 0.000 0.956 363 A CB -0.255 18.833 19.000 0.146 0.000 1.135 363 A HN 0.698 nan 8.150 nan 0.000 0.535 364 D N 2.290 122.739 120.400 0.081 0.000 2.441 364 D HA 0.525 5.165 4.640 0.000 0.000 0.231 364 D C 0.178 176.528 176.300 0.084 0.000 1.073 364 D CA 1.064 55.106 54.000 0.070 0.000 0.850 364 D CB 0.621 41.439 40.800 0.030 0.000 1.062 364 D HN 1.130 nan 8.370 nan 0.000 0.524 365 G N 1.781 110.646 108.800 0.109 0.000 2.885 365 G HA2 0.465 4.425 3.960 0.000 0.000 0.685 365 G HA3 0.465 4.425 3.960 0.000 0.000 0.685 365 G C 0.558 175.544 174.900 0.144 0.000 1.216 365 G CA -0.152 45.014 45.100 0.110 0.000 0.790 365 G HN 1.345 nan 8.290 nan 0.000 0.631 366 G N -0.315 108.565 108.800 0.134 0.000 2.132 366 G HA2 -0.013 3.947 3.960 0.000 0.000 0.228 366 G HA3 -0.013 3.947 3.960 0.000 0.000 0.228 366 G C 0.274 175.264 174.900 0.149 0.000 1.000 366 G CA 0.467 45.645 45.100 0.131 0.000 0.693 366 G HN 1.530 nan 8.290 nan 0.000 0.515 367 I N -0.092 120.585 120.570 0.177 0.000 2.437 367 I HA 0.543 4.713 4.170 0.000 0.000 0.298 367 I C 0.686 176.987 176.117 0.306 0.000 0.984 367 I CA -0.264 61.175 61.300 0.232 0.000 1.214 367 I CB 1.654 39.742 38.000 0.147 0.000 1.365 367 I HN 0.098 nan 8.210 nan 0.000 0.469 368 Q N 3.603 123.683 119.800 0.466 0.000 1.870 368 Q HA 0.147 4.487 4.340 0.000 0.000 0.182 368 Q C -1.313 174.750 176.000 0.105 0.000 0.779 368 Q CA -0.097 55.860 55.803 0.256 0.000 0.912 368 Q CB 0.921 29.815 28.738 0.261 0.000 1.234 368 Q HN 1.008 nan 8.270 nan 0.000 0.404 369 N N -4.158 114.543 118.700 0.002 0.000 3.545 369 N HA 0.073 4.813 4.740 0.000 0.000 0.227 369 N C 0.299 175.729 175.510 -0.133 0.000 1.380 369 N CA -0.372 52.628 53.050 -0.083 0.000 0.892 369 N CB 0.276 38.648 38.487 -0.192 0.000 1.441 369 N HN -0.258 nan 8.380 nan 0.000 0.497 370 V N 0.258 120.093 119.914 -0.131 0.000 2.469 370 V HA -0.114 4.006 4.120 0.000 0.000 0.251 370 V C 2.395 178.395 176.094 -0.157 0.000 1.064 370 V CA 2.517 64.713 62.300 -0.173 0.000 1.066 370 V CB -1.347 30.329 31.823 -0.246 0.000 0.667 370 V HN 0.887 nan 8.190 nan 0.000 0.461 371 G N -0.649 108.038 108.800 -0.189 0.000 2.476 371 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 371 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 371 G C 1.354 176.159 174.900 -0.158 0.000 1.164 371 G CA 1.176 46.172 45.100 -0.175 0.000 0.768 371 G HN 0.571 nan 8.290 nan 0.000 0.560 372 H N 0.632 119.563 119.070 -0.232 0.000 2.352 372 H HA -0.001 4.555 4.556 0.000 0.000 0.299 372 H C 2.731 177.751 175.328 -0.513 0.000 1.097 372 H CA 1.103 56.837 56.048 -0.524 0.000 1.311 372 H CB -0.504 29.011 29.762 -0.412 0.000 1.377 372 H HN 0.370 nan 8.280 nan 0.000 0.504 373 I N 0.377 120.863 120.570 -0.141 0.000 2.179 373 I HA -0.256 3.914 4.170 0.000 0.000 0.242 373 I C 2.741 178.813 176.117 -0.075 0.000 1.088 373 I CA 1.144 62.382 61.300 -0.104 0.000 1.357 373 I CB -0.420 37.535 38.000 -0.076 0.000 1.051 373 I HN 0.182 nan 8.210 nan 0.000 0.409 374 A N 0.842 123.624 122.820 -0.064 0.000 1.933 374 A HA -0.218 4.102 4.320 0.000 0.000 0.218 374 A C 2.319 179.935 177.584 0.053 0.000 1.175 374 A CA 1.648 53.679 52.037 -0.011 0.000 0.628 374 A CB -0.436 18.555 19.000 -0.016 0.000 0.814 374 A HN 0.339 nan 8.150 nan 0.000 0.444 375 K N -0.306 120.122 120.400 0.046 0.000 2.025 375 K HA -0.032 4.288 4.320 0.000 0.000 0.207 375 K C 2.367 179.127 176.600 0.266 0.000 1.049 375 K CA 1.091 57.516 56.287 0.231 0.000 0.933 375 K CB -0.348 32.272 32.500 0.199 0.000 0.714 375 K HN 0.427 nan 8.250 nan 0.000 0.438 376 A N 1.648 124.522 122.820 0.090 0.000 1.883 376 A HA -0.168 4.152 4.320 0.000 0.000 0.217 376 A C 2.173 179.838 177.584 0.136 0.000 1.186 376 A CA 1.422 53.565 52.037 0.177 0.000 0.624 376 A CB -0.801 18.250 19.000 0.085 0.000 0.822 376 A HN 0.159 nan 8.150 nan 0.000 0.444 377 L N -0.793 120.483 121.223 0.088 0.000 2.017 377 L HA -0.202 4.138 4.340 0.000 0.000 0.208 377 L C 3.048 179.976 176.870 0.097 0.000 1.073 377 L CA 1.185 56.072 54.840 0.077 0.000 0.745 377 L CB -0.653 41.435 42.059 0.049 0.000 0.894 377 L HN 0.425 nan 8.230 nan 0.000 0.432 378 A N -0.169 122.736 122.820 0.140 0.000 2.019 378 A HA -0.100 4.220 4.320 0.000 0.000 0.219 378 A C 2.161 179.858 177.584 0.189 0.000 1.164 378 A CA 1.282 53.432 52.037 0.189 0.000 0.644 378 A CB -0.548 18.622 19.000 0.283 0.000 0.805 378 A HN 0.423 nan 8.150 nan 0.000 0.449 379 L N -2.246 119.067 121.223 0.150 0.000 2.567 379 L HA 0.238 4.578 4.340 0.000 0.000 0.225 379 L C 1.724 178.579 176.870 -0.026 0.000 1.119 379 L CA 0.646 55.500 54.840 0.024 0.000 0.871 379 L CB 0.152 42.179 42.059 -0.053 0.000 1.036 379 L HN 0.577 nan 8.230 nan 0.000 0.459 380 G N -0.724 108.080 108.800 0.008 0.000 2.901 380 G HA2 -0.142 3.818 3.960 0.000 0.000 0.194 380 G HA3 -0.142 3.818 3.960 0.000 0.000 0.194 380 G C 0.424 175.377 174.900 0.089 0.000 1.020 380 G CA -0.187 44.944 45.100 0.051 0.000 0.787 380 G HN 0.310 nan 8.290 nan 0.000 0.477 381 A N 0.884 123.750 122.820 0.077 0.000 2.483 381 A HA 0.661 4.981 4.320 0.000 0.000 0.238 381 A C 1.507 179.134 177.584 0.073 0.000 1.070 381 A CA 1.367 53.450 52.037 0.077 0.000 0.770 381 A CB 0.542 19.594 19.000 0.086 0.000 1.008 381 A HN 0.805 nan 8.150 nan 0.000 0.497 382 S N -0.246 115.494 115.700 0.066 0.000 2.421 382 S HA 0.071 4.541 4.470 0.000 0.000 0.224 382 S C 1.023 175.655 174.600 0.052 0.000 1.035 382 S CA 1.224 59.459 58.200 0.058 0.000 0.953 382 S CB -0.073 63.159 63.200 0.054 0.000 0.810 382 S HN 1.084 nan 8.310 nan 0.000 0.497 383 T N -0.962 113.626 114.554 0.057 0.000 2.838 383 T HA 0.758 5.108 4.350 0.000 0.000 0.292 383 T C -0.966 173.770 174.700 0.060 0.000 1.113 383 T CA -0.787 61.347 62.100 0.057 0.000 1.008 383 T CB 1.794 70.704 68.868 0.070 0.000 1.259 383 T HN -0.125 nan 8.240 nan 0.000 0.520 384 V N 1.156 121.105 119.914 0.059 0.000 2.709 384 V HA 0.590 4.710 4.120 0.000 0.000 0.308 384 V C -0.589 175.548 176.094 0.071 0.000 1.062 384 V CA -0.888 61.449 62.300 0.062 0.000 0.901 384 V CB 1.876 33.726 31.823 0.044 0.000 1.003 384 V HN 1.055 nan 8.190 nan 0.000 0.425 385 M N 5.244 124.888 119.600 0.073 0.000 2.336 385 M HA 0.729 5.209 4.480 0.000 0.000 0.342 385 M C -1.215 175.135 176.300 0.083 0.000 1.128 385 M CA -0.295 55.052 55.300 0.078 0.000 1.016 385 M CB 1.502 34.130 32.600 0.047 0.000 1.665 385 M HN 0.687 nan 8.290 nan 0.000 0.445 386 M N 3.042 122.693 119.600 0.085 0.000 2.464 386 M HA 0.498 4.978 4.480 0.000 0.000 0.308 386 M C 0.326 176.658 176.300 0.053 0.000 1.127 386 M CA -0.563 54.781 55.300 0.074 0.000 0.913 386 M CB 2.218 34.862 32.600 0.073 0.000 1.689 386 M HN 0.867 nan 8.290 nan 0.000 0.445 387 G N -0.322 108.501 108.800 0.037 0.000 2.710 387 G HA2 -0.003 3.957 3.960 0.000 0.000 0.215 387 G HA3 -0.003 3.957 3.960 0.000 0.000 0.215 387 G C 1.173 175.829 174.900 -0.406 0.000 1.345 387 G CA 0.595 45.694 45.100 -0.002 0.000 0.812 387 G HN 0.627 nan 8.290 nan 0.000 0.606 388 S N 0.176 115.646 115.700 -0.384 0.000 2.359 388 S HA -0.055 4.415 4.470 0.000 0.000 0.223 388 S C 2.426 176.836 174.600 -0.316 0.000 1.039 388 S CA 1.330 59.228 58.200 -0.503 0.000 1.042 388 S CB -0.491 62.660 63.200 -0.082 0.000 0.915 388 S HN 0.214 nan 8.310 nan 0.000 0.439 389 L N 0.386 121.533 121.223 -0.127 0.000 2.351 389 L HA -0.075 4.265 4.340 0.000 0.000 0.220 389 L C 1.242 177.977 176.870 -0.224 0.000 1.127 389 L CA 1.120 55.921 54.840 -0.065 0.000 0.786 389 L CB -0.210 41.927 42.059 0.130 0.000 0.914 389 L HN 0.436 nan 8.230 nan 0.000 0.443 390 L N -2.743 118.341 121.223 -0.232 0.000 2.966 390 L HA 0.228 4.568 4.340 0.000 0.000 0.262 390 L C 2.209 178.915 176.870 -0.273 0.000 1.165 390 L CA 0.046 54.741 54.840 -0.242 0.000 0.978 390 L CB -0.049 41.953 42.059 -0.095 0.000 1.337 390 L HN -0.020 nan 8.230 nan 0.000 0.563 391 A N 1.016 123.602 122.820 -0.390 0.000 1.902 391 A HA -0.035 4.285 4.320 0.000 0.000 0.217 391 A C 2.002 179.421 177.584 -0.274 0.000 1.181 391 A CA 1.842 53.621 52.037 -0.430 0.000 0.623 391 A CB -0.266 18.206 19.000 -0.880 0.000 0.818 391 A HN 0.337 nan 8.150 nan 0.000 0.443 392 A N 0.131 122.797 122.820 -0.256 0.000 2.532 392 A HA 0.450 4.770 4.320 0.000 0.000 0.273 392 A C 0.934 178.460 177.584 -0.098 0.000 1.342 392 A CA 0.494 52.418 52.037 -0.188 0.000 0.929 392 A CB -1.109 17.808 19.000 -0.138 0.000 1.051 392 A HN 0.543 nan 8.150 nan 0.000 0.521 393 T N -3.750 110.726 114.554 -0.130 0.000 2.882 393 T HA 0.294 4.644 4.350 0.000 0.000 0.287 393 T C 1.308 176.039 174.700 0.053 0.000 1.014 393 T CA 0.417 62.490 62.100 -0.045 0.000 1.049 393 T CB 0.771 69.582 68.868 -0.095 0.000 1.001 393 T HN 0.172 nan 8.240 nan 0.000 0.525 394 T N 1.085 115.725 114.554 0.144 0.000 2.759 394 T HA -0.116 4.234 4.350 0.000 0.000 0.269 394 T C 1.472 176.232 174.700 0.100 0.000 1.042 394 T CA 1.659 63.880 62.100 0.201 0.000 1.140 394 T CB -0.374 68.600 68.868 0.176 0.000 0.864 394 T HN 0.726 nan 8.240 nan 0.000 0.455 395 E N 1.211 121.444 120.200 0.055 0.000 2.427 395 E HA 0.358 4.708 4.350 0.000 0.000 0.196 395 E C 0.891 177.490 176.600 -0.002 0.000 1.028 395 E CA 0.123 56.540 56.400 0.028 0.000 0.864 395 E CB -0.237 29.467 29.700 0.007 0.000 0.813 395 E HN 0.577 nan 8.360 nan 0.000 0.514 396 A N 2.073 124.872 122.820 -0.035 0.000 2.445 396 A HA 0.282 4.603 4.320 0.000 0.000 0.242 396 A C -2.250 175.309 177.584 -0.042 0.000 1.075 396 A CA -1.196 50.811 52.037 -0.050 0.000 0.777 396 A CB -0.057 18.880 19.000 -0.105 0.000 1.013 396 A HN -0.085 nan 8.150 nan 0.000 0.493 397 P HA 0.437 nan 4.420 nan 0.000 0.268 397 P C 0.495 177.779 177.300 -0.026 0.000 1.205 397 P CA 1.575 64.688 63.100 0.022 0.000 0.771 397 P CB 0.754 32.494 31.700 0.067 0.000 0.858 398 G N 1.240 110.028 108.800 -0.020 0.000 2.423 398 G HA2 0.035 3.995 3.960 0.000 0.000 0.684 398 G HA3 0.035 3.995 3.960 0.000 0.000 0.684 398 G C -1.469 173.384 174.900 -0.078 0.000 1.309 398 G CA -0.807 44.269 45.100 -0.040 0.000 0.950 398 G HN 0.370 nan 8.290 nan 0.000 0.587 399 E N -1.025 119.152 120.200 -0.037 0.000 2.259 399 E HA 0.690 5.040 4.350 0.000 0.000 0.257 399 E C -0.789 175.764 176.600 -0.078 0.000 0.998 399 E CA -0.592 55.805 56.400 -0.005 0.000 0.866 399 E CB 1.173 30.933 29.700 0.101 0.000 1.220 399 E HN 0.426 nan 8.360 nan 0.000 0.415 400 Y N -0.032 120.293 120.300 0.041 0.000 2.432 400 Y HA 0.477 5.027 4.550 0.000 0.000 0.322 400 Y C 0.160 176.090 175.900 0.050 0.000 1.246 400 Y CA -0.420 57.617 58.100 -0.106 0.000 1.268 400 Y CB 0.936 39.294 38.460 -0.170 0.000 1.276 400 Y HN 0.423 nan 8.280 nan 0.000 0.499 401 F N -1.426 118.556 119.950 0.052 0.000 2.773 401 F HA 0.700 5.227 4.527 0.000 0.000 0.314 401 F C -2.379 173.335 175.800 -0.143 0.000 1.160 401 F CA -2.086 55.951 58.000 0.061 0.000 0.920 401 F CB 0.936 39.981 39.000 0.075 0.000 1.323 401 F HN 0.132 nan 8.300 nan 0.000 0.457 402 F N 0.557 120.712 119.950 0.342 0.000 2.495 402 F HA 0.621 5.148 4.527 0.000 0.000 0.327 402 F C 0.194 176.151 175.800 0.261 0.000 1.103 402 F CA -0.871 57.247 58.000 0.197 0.000 0.949 402 F CB 2.459 41.520 39.000 0.102 0.000 1.142 402 F HN 0.522 nan 8.300 nan 0.000 0.457 403 S N 1.895 117.797 115.700 0.336 0.000 2.497 403 S HA 0.219 4.689 4.470 0.000 0.000 0.193 403 S C -1.058 173.653 174.600 0.186 0.000 1.360 403 S CA -0.446 57.906 58.200 0.253 0.000 1.204 403 S CB -0.633 62.702 63.200 0.225 0.000 1.171 403 S HN 0.739 nan 8.310 nan 0.000 0.502 404 D N 0.805 121.325 120.400 0.201 0.000 3.830 404 D HA -0.093 4.547 4.640 0.000 0.000 0.247 404 D C 1.035 177.422 176.300 0.144 0.000 1.073 404 D CA 1.604 55.686 54.000 0.137 0.000 1.116 404 D CB -1.093 39.758 40.800 0.086 0.000 0.909 404 D HN 0.706 nan 8.370 nan 0.000 0.418 405 G N 1.476 110.395 108.800 0.198 0.000 2.812 405 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 405 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 405 G C 0.579 175.665 174.900 0.310 0.000 1.275 405 G CA 0.092 45.311 45.100 0.198 0.000 0.769 405 G HN 1.129 nan 8.290 nan 0.000 0.527 406 I N 0.726 121.413 120.570 0.196 0.000 2.396 406 I HA 0.551 4.721 4.170 0.000 0.000 0.289 406 I C 0.503 176.524 176.117 -0.159 0.000 1.056 406 I CA -0.499 60.831 61.300 0.050 0.000 1.365 406 I CB 0.924 38.926 38.000 0.003 0.000 1.407 406 I HN 0.323 nan 8.210 nan 0.000 0.509 407 R N 6.938 127.159 120.500 -0.464 0.000 2.220 407 R HA 0.569 4.909 4.340 0.000 0.000 0.340 407 R C -1.060 174.896 176.300 -0.573 0.000 1.076 407 R CA -0.365 55.105 56.100 -1.050 0.000 0.920 407 R CB 0.399 30.072 30.300 -1.045 0.000 1.062 407 R HN 0.724 nan 8.270 nan 0.000 0.469 408 L N 2.983 123.772 121.223 -0.723 0.000 2.304 408 L HA 0.619 4.959 4.340 0.000 0.000 0.268 408 L C -0.259 175.968 176.870 -1.071 0.000 1.010 408 L CA -1.022 53.365 54.840 -0.756 0.000 0.813 408 L CB 1.727 43.361 42.059 -0.709 0.000 1.315 408 L HN 0.458 nan 8.230 nan 0.000 0.445 409 K N 0.405 120.398 120.400 -0.678 0.000 2.469 409 K HA 0.440 4.760 4.320 0.000 0.000 0.254 409 K C -1.367 175.164 176.600 -0.114 0.000 0.939 409 K CA -0.911 55.078 56.287 -0.497 0.000 0.812 409 K CB 1.999 34.157 32.500 -0.569 0.000 1.301 409 K HN 0.288 nan 8.250 nan 0.000 0.433 410 K N 1.725 122.190 120.400 0.107 0.000 2.382 410 K HA 0.135 4.455 4.320 0.000 0.000 0.275 410 K C -1.073 175.620 176.600 0.156 0.000 1.009 410 K CA -0.027 56.364 56.287 0.174 0.000 0.970 410 K CB 0.214 32.803 32.500 0.149 0.000 0.934 410 K HN 0.398 nan 8.250 nan 0.000 0.479 411 Y N 1.905 122.202 120.300 -0.006 0.000 2.358 411 Y HA 0.321 4.871 4.550 0.000 0.000 0.324 411 Y C -1.486 174.404 175.900 -0.017 0.000 1.123 411 Y CA -1.034 57.049 58.100 -0.027 0.000 1.067 411 Y CB 1.191 39.632 38.460 -0.031 0.000 1.230 411 Y HN 0.725 nan 8.280 nan 0.000 0.429 412 R N 3.437 123.624 120.500 -0.522 0.000 2.740 412 R HA 0.862 5.202 4.340 0.000 0.000 0.273 412 R C -0.550 175.453 176.300 -0.494 0.000 0.998 412 R CA -1.106 54.725 56.100 -0.449 0.000 0.900 412 R CB 1.626 31.799 30.300 -0.212 0.000 1.223 412 R HN 0.861 nan 8.270 nan 0.000 0.466 413 G N 1.644 110.231 108.800 -0.354 0.000 2.483 413 G HA2 0.161 4.121 3.960 0.000 0.000 0.248 413 G HA3 0.161 4.121 3.960 0.000 0.000 0.248 413 G C 0.745 175.546 174.900 -0.164 0.000 1.248 413 G CA -0.779 44.177 45.100 -0.241 0.000 0.838 413 G HN 0.566 nan 8.290 nan 0.000 0.566 414 M N 2.094 121.624 119.600 -0.116 0.000 2.374 414 M HA -0.002 4.478 4.480 0.000 0.000 0.264 414 M C 2.258 178.512 176.300 -0.077 0.000 1.067 414 M CA 0.947 56.191 55.300 -0.092 0.000 1.103 414 M CB -0.513 32.053 32.600 -0.057 0.000 1.402 414 M HN 0.596 nan 8.290 nan 0.000 0.444 415 G N 0.278 109.038 108.800 -0.066 0.000 3.314 415 G HA2 0.142 4.102 3.960 0.000 0.000 0.238 415 G HA3 0.142 4.102 3.960 0.000 0.000 0.238 415 G C 0.472 175.336 174.900 -0.060 0.000 1.184 415 G CA -0.071 44.997 45.100 -0.053 0.000 0.806 415 G HN 0.500 nan 8.290 nan 0.000 0.536 416 S N -0.293 115.362 115.700 -0.076 0.000 2.617 416 S HA 0.355 4.825 4.470 0.000 0.000 0.269 416 S C 1.389 175.951 174.600 -0.063 0.000 1.292 416 S CA -0.787 57.369 58.200 -0.073 0.000 1.010 416 S CB 1.511 64.656 63.200 -0.091 0.000 0.944 416 S HN -0.102 nan 8.310 nan 0.000 0.536 417 L N 1.479 122.669 121.223 -0.054 0.000 2.043 417 L HA -0.141 4.199 4.340 0.000 0.000 0.212 417 L C 2.369 179.209 176.870 -0.051 0.000 1.075 417 L CA 2.547 57.359 54.840 -0.048 0.000 0.752 417 L CB -1.385 40.649 42.059 -0.041 0.000 0.891 417 L HN 0.993 nan 8.230 nan 0.000 0.432 418 D N -1.239 119.128 120.400 -0.056 0.000 2.289 418 D HA -0.082 4.558 4.640 0.000 0.000 0.207 418 D C 1.839 178.099 176.300 -0.068 0.000 0.966 418 D CA 0.953 54.918 54.000 -0.058 0.000 0.868 418 D CB 0.174 40.940 40.800 -0.057 0.000 0.943 418 D HN 0.222 nan 8.370 nan 0.000 0.514 419 A N 0.817 123.590 122.820 -0.078 0.000 1.898 419 A HA 0.091 4.411 4.320 0.000 0.000 0.214 419 A C 1.777 179.312 177.584 -0.081 0.000 1.183 419 A CA 0.383 52.365 52.037 -0.091 0.000 0.622 419 A CB -0.319 18.616 19.000 -0.107 0.000 0.824 419 A HN 0.154 nan 8.150 nan 0.000 0.444 438 K N 1.026 121.410 120.400 -0.026 0.000 2.164 438 K HA 0.804 5.124 4.320 0.000 0.000 0.258 438 K C -1.326 175.258 176.600 -0.027 0.000 0.951 438 K CA -1.090 55.179 56.287 -0.029 0.000 0.844 438 K CB 2.505 34.985 32.500 -0.033 0.000 1.099 438 K HN 0.448 nan 8.250 nan 0.000 0.435 439 V N 2.856 122.753 119.914 -0.027 0.000 2.320 439 V HA 0.171 4.291 4.120 0.000 0.000 0.265 439 V C 0.194 176.272 176.094 -0.027 0.000 1.048 439 V CA -0.773 61.512 62.300 -0.024 0.000 0.865 439 V CB 0.569 32.379 31.823 -0.021 0.000 1.043 439 V HN 0.862 nan 8.190 nan 0.000 0.474 440 A N 4.418 127.221 122.820 -0.028 0.000 2.488 440 A HA 0.285 4.605 4.320 0.000 0.000 0.249 440 A C 0.829 178.396 177.584 -0.029 0.000 1.083 440 A CA 0.024 52.042 52.037 -0.032 0.000 0.768 440 A CB 0.202 19.181 19.000 -0.034 0.000 1.017 440 A HN 0.866 nan 8.150 nan 0.000 0.496 441 Q N 1.315 121.096 119.800 -0.032 0.000 2.217 441 Q HA 0.265 4.605 4.340 0.000 0.000 0.217 441 Q C 0.610 176.590 176.000 -0.033 0.000 0.844 441 Q CA 0.414 56.200 55.803 -0.027 0.000 0.957 441 Q CB 1.033 29.758 28.738 -0.022 0.000 1.127 441 Q HN 0.888 nan 8.270 nan 0.000 0.503 442 G N 0.382 109.155 108.800 -0.046 0.000 2.695 442 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 442 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 442 G C -1.142 173.718 174.900 -0.067 0.000 1.410 442 G CA -0.515 44.548 45.100 -0.061 0.000 0.844 442 G HN 0.024 nan 8.290 nan 0.000 0.478 443 V N -2.032 117.836 119.914 -0.077 0.000 2.994 443 V HA 0.904 5.024 4.120 0.000 0.000 0.318 443 V C 0.003 176.035 176.094 -0.104 0.000 1.085 443 V CA -0.912 61.346 62.300 -0.069 0.000 0.998 443 V CB 1.709 33.506 31.823 -0.043 0.000 1.063 443 V HN 0.864 nan 8.190 nan 0.000 0.447 444 S N 1.221 116.872 115.700 -0.082 0.000 2.456 444 S HA 0.878 5.348 4.470 0.000 0.000 0.316 444 S C 0.076 174.649 174.600 -0.045 0.000 1.089 444 S CA 0.370 58.515 58.200 -0.091 0.000 1.101 444 S CB 0.564 63.718 63.200 -0.076 0.000 0.995 444 S HN 1.615 nan 8.310 nan 0.000 0.468 445 G N 2.471 111.255 108.800 -0.027 0.000 3.085 445 G HA2 0.853 4.813 3.960 0.000 0.000 0.264 445 G HA3 0.853 4.813 3.960 0.000 0.000 0.264 445 G C -1.222 173.744 174.900 0.110 0.000 1.206 445 G CA -0.153 44.972 45.100 0.042 0.000 0.809 445 G HN 1.079 nan 8.290 nan 0.000 0.592 446 A N -1.359 121.545 122.820 0.140 0.000 2.556 446 A HA 0.871 5.191 4.320 0.000 0.000 0.294 446 A C -0.861 176.778 177.584 0.092 0.000 1.091 446 A CA -0.173 51.961 52.037 0.161 0.000 0.704 446 A CB 1.700 20.862 19.000 0.270 0.000 1.300 446 A HN 2.038 nan 8.150 nan 0.000 0.406 447 V N -1.362 118.561 119.914 0.015 0.000 3.007 447 V HA 0.682 4.802 4.120 0.000 0.000 0.311 447 V C -0.368 175.663 176.094 -0.105 0.000 1.120 447 V CA -0.827 61.454 62.300 -0.031 0.000 0.980 447 V CB 1.366 33.159 31.823 -0.049 0.000 1.033 447 V HN 1.063 nan 8.190 nan 0.000 0.429 448 Q N 1.242 120.987 119.800 -0.090 0.000 2.332 448 Q HA 0.165 4.505 4.340 0.000 0.000 0.263 448 Q C -0.080 175.863 176.000 -0.096 0.000 0.979 448 Q CA -0.238 55.499 55.803 -0.110 0.000 0.885 448 Q CB 0.834 29.523 28.738 -0.081 0.000 1.218 448 Q HN 0.967 nan 8.270 nan 0.000 0.405 449 D N 3.306 123.660 120.400 -0.076 0.000 2.661 449 D HA -0.133 4.507 4.640 0.000 0.000 0.244 449 D C -0.133 176.130 176.300 -0.061 0.000 1.196 449 D CA 1.001 55.006 54.000 0.009 0.000 0.881 449 D CB 0.619 41.314 40.800 -0.175 0.000 1.141 449 D HN 0.478 nan 8.370 nan 0.000 0.530 450 K N 2.588 122.946 120.400 -0.069 0.000 2.404 450 K HA 0.308 4.628 4.320 0.000 0.000 0.194 450 K C 1.174 177.754 176.600 -0.034 0.000 1.023 450 K CA 0.155 56.367 56.287 -0.124 0.000 1.094 450 K CB 0.351 32.627 32.500 -0.373 0.000 0.841 450 K HN 0.703 nan 8.250 nan 0.000 0.523 451 G N 1.176 109.975 108.800 -0.001 0.000 2.527 451 G HA2 -0.255 3.705 3.960 0.000 0.000 0.227 451 G HA3 -0.255 3.705 3.960 0.000 0.000 0.227 451 G C -0.681 174.276 174.900 0.095 0.000 1.291 451 G CA -0.301 44.829 45.100 0.050 0.000 0.904 451 G HN 0.177 nan 8.290 nan 0.000 0.577 452 S N -0.538 115.253 115.700 0.153 0.000 2.525 452 S HA 0.577 5.047 4.470 0.000 0.000 0.290 452 S C 1.830 176.545 174.600 0.192 0.000 1.152 452 S CA -0.265 58.038 58.200 0.173 0.000 1.072 452 S CB 0.863 64.192 63.200 0.215 0.000 1.027 452 S HN 0.727 nan 8.310 nan 0.000 0.500 453 I N 3.941 124.569 120.570 0.096 0.000 2.315 453 I HA -0.152 4.018 4.170 0.000 0.000 0.251 453 I C 1.907 178.020 176.117 -0.006 0.000 1.125 453 I CA 1.534 62.848 61.300 0.023 0.000 1.392 453 I CB -1.243 36.669 38.000 -0.145 0.000 1.065 453 I HN 0.775 nan 8.210 nan 0.000 0.424 454 H N 0.658 119.813 119.070 0.143 0.000 2.561 454 H HA -0.058 4.498 4.556 0.000 0.000 0.278 454 H C 1.753 177.178 175.328 0.162 0.000 1.014 454 H CA 0.870 57.015 56.048 0.161 0.000 1.211 454 H CB 0.373 30.244 29.762 0.181 0.000 1.365 454 H HN 0.448 nan 8.280 nan 0.000 0.594 455 K N -1.179 119.381 120.400 0.266 0.000 2.380 455 K HA 0.045 4.365 4.320 0.000 0.000 0.200 455 K C 1.611 178.257 176.600 0.077 0.000 1.201 455 K CA -0.135 56.303 56.287 0.251 0.000 0.916 455 K CB 0.173 32.921 32.500 0.412 0.000 1.187 455 K HN -0.058 nan 8.250 nan 0.000 0.498 456 F N 2.232 122.200 119.950 0.030 0.000 2.102 456 F HA -0.216 4.312 4.527 0.000 0.000 0.298 456 F C 1.911 177.656 175.800 -0.092 0.000 1.105 456 F CA 1.269 59.231 58.000 -0.063 0.000 1.239 456 F CB -0.159 38.882 39.000 0.068 0.000 0.991 456 F HN -0.289 nan 8.300 nan 0.000 0.474 457 V N 1.085 121.011 119.914 0.020 0.000 2.287 457 V HA -0.244 3.876 4.120 0.000 0.000 0.248 457 V C -0.424 175.562 176.094 -0.179 0.000 1.053 457 V CA 2.381 64.630 62.300 -0.084 0.000 1.027 457 V CB -1.811 30.000 31.823 -0.020 0.000 0.646 457 V HN 0.206 nan 8.190 nan 0.000 0.447 458 P HA -0.199 nan 4.420 nan 0.000 0.218 458 P C 1.518 178.689 177.300 -0.215 0.000 1.148 458 P CA 1.455 64.488 63.100 -0.111 0.000 0.822 458 P CB -0.115 31.570 31.700 -0.025 0.000 0.784 459 Y N 0.400 120.371 120.300 -0.547 0.000 2.163 459 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 459 Y C 1.935 177.537 175.900 -0.496 0.000 1.136 459 Y CA 1.351 59.027 58.100 -0.706 0.000 1.147 459 Y CB -1.222 36.352 38.460 -1.477 0.000 0.987 459 Y HN -0.210 nan 8.280 nan 0.000 0.509 460 L N -0.067 120.635 121.223 -0.868 0.000 2.012 460 L HA -0.263 4.077 4.340 0.000 0.000 0.210 460 L C 2.542 179.138 176.870 -0.457 0.000 1.073 460 L CA 1.810 56.199 54.840 -0.751 0.000 0.748 460 L CB -0.685 41.086 42.059 -0.479 0.000 0.891 460 L HN 0.289 nan 8.230 nan 0.000 0.431 461 I N -0.094 120.294 120.570 -0.304 0.000 2.208 461 I HA -0.298 3.872 4.170 0.000 0.000 0.245 461 I C 2.796 178.821 176.117 -0.153 0.000 1.097 461 I CA 1.268 62.462 61.300 -0.176 0.000 1.363 461 I CB -0.496 37.438 38.000 -0.109 0.000 1.051 461 I HN 0.214 nan 8.210 nan 0.000 0.413 462 A N 0.856 123.574 122.820 -0.171 0.000 1.972 462 A HA -0.093 4.227 4.320 0.000 0.000 0.219 462 A C 2.420 179.994 177.584 -0.017 0.000 1.169 462 A CA 1.772 53.782 52.037 -0.046 0.000 0.635 462 A CB -1.301 17.689 19.000 -0.016 0.000 0.810 462 A HN 0.473 nan 8.150 nan 0.000 0.446 463 G N 0.163 108.790 108.800 -0.289 0.000 2.404 463 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 463 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 463 G C 1.513 176.338 174.900 -0.124 0.000 1.174 463 G CA 1.100 46.028 45.100 -0.286 0.000 0.780 463 G HN 0.478 nan 8.290 nan 0.000 0.537 464 I N 0.336 120.820 120.570 -0.144 0.000 2.226 464 I HA -0.210 3.960 4.170 0.000 0.000 0.245 464 I C 2.997 179.100 176.117 -0.024 0.000 1.100 464 I CA 1.071 62.324 61.300 -0.079 0.000 1.374 464 I CB -0.342 37.607 38.000 -0.086 0.000 1.057 464 I HN 0.239 nan 8.210 nan 0.000 0.413 465 Q N -0.029 119.759 119.800 -0.019 0.000 2.135 465 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 465 Q C 2.119 178.085 176.000 -0.056 0.000 0.981 465 Q CA 1.697 57.485 55.803 -0.025 0.000 0.856 465 Q CB -0.246 28.461 28.738 -0.053 0.000 0.902 465 Q HN 0.625 nan 8.270 nan 0.000 0.425 466 H N -0.607 118.434 119.070 -0.048 0.000 2.428 466 H HA 0.008 4.564 4.556 0.000 0.000 0.296 466 H C 2.310 177.609 175.328 -0.049 0.000 1.062 466 H CA 1.342 57.357 56.048 -0.055 0.000 1.350 466 H CB 0.204 29.927 29.762 -0.065 0.000 1.403 466 H HN 0.075 nan 8.280 nan 0.000 0.533 467 S N -0.506 115.230 115.700 0.060 0.000 2.348 467 S HA -0.191 4.279 4.470 0.000 0.000 0.221 467 S C 2.446 177.061 174.600 0.023 0.000 1.033 467 S CA 1.251 59.464 58.200 0.021 0.000 1.010 467 S CB -0.511 62.689 63.200 -0.001 0.000 0.891 467 S HN 0.532 nan 8.310 nan 0.000 0.442 468 C N 1.579 120.902 119.300 0.040 0.000 2.401 468 C HA -0.145 4.316 4.460 0.000 0.000 0.276 468 C C 2.878 177.959 174.990 0.151 0.000 1.233 468 C CA 1.075 60.143 59.018 0.082 0.000 1.753 468 C CB -1.383 26.408 27.740 0.084 0.000 2.029 468 C HN 0.663 nan 8.230 nan 0.000 0.478 469 Q N 0.778 120.638 119.800 0.099 0.000 2.030 469 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 469 Q C 1.665 177.586 176.000 -0.132 0.000 0.986 469 Q CA 2.093 57.839 55.803 -0.095 0.000 0.843 469 Q CB -0.245 28.284 28.738 -0.349 0.000 0.904 469 Q HN 0.558 nan 8.270 nan 0.000 0.420 470 D N 0.633 120.987 120.400 -0.078 0.000 2.123 470 D HA -0.178 4.462 4.640 0.000 0.000 0.196 470 D C 1.852 178.132 176.300 -0.033 0.000 0.992 470 D CA 1.625 55.588 54.000 -0.062 0.000 0.833 470 D CB -0.300 40.481 40.800 -0.031 0.000 0.954 470 D HN 0.626 nan 8.370 nan 0.000 0.455 471 I N -3.912 116.655 120.570 -0.005 0.000 3.111 471 I HA 0.196 4.366 4.170 0.000 0.000 0.272 471 I C 1.351 177.494 176.117 0.043 0.000 1.268 471 I CA 0.885 62.184 61.300 -0.002 0.000 1.467 471 I CB -0.103 37.881 38.000 -0.026 0.000 1.087 471 I HN 0.070 nan 8.210 nan 0.000 0.467 472 G N 1.430 110.288 108.800 0.096 0.000 2.141 472 G HA2 -0.164 3.796 3.960 0.000 0.000 0.231 472 G HA3 -0.164 3.796 3.960 0.000 0.000 0.231 472 G C 0.245 175.287 174.900 0.237 0.000 0.984 472 G CA -0.056 45.157 45.100 0.188 0.000 0.660 472 G HN 0.933 nan 8.290 nan 0.000 0.525 473 A N 0.037 122.972 122.820 0.192 0.000 2.274 473 A HA 0.743 5.064 4.320 0.000 0.000 0.309 473 A C 0.965 178.510 177.584 -0.066 0.000 1.226 473 A CA 0.016 52.087 52.037 0.056 0.000 0.853 473 A CB 0.574 19.596 19.000 0.037 0.000 1.146 473 A HN 0.293 nan 8.150 nan 0.000 0.518 474 K N 1.102 121.269 120.400 -0.390 0.000 2.444 474 K HA 0.117 4.437 4.320 0.000 0.000 0.193 474 K C 0.006 176.415 176.600 -0.318 0.000 1.024 474 K CA 0.811 56.657 56.287 -0.735 0.000 1.077 474 K CB -0.076 31.915 32.500 -0.849 0.000 0.833 474 K HN 0.817 nan 8.250 nan 0.000 0.517 475 S N -1.503 114.101 115.700 -0.160 0.000 2.595 475 S HA 0.232 4.702 4.470 0.000 0.000 0.270 475 S C 0.441 175.020 174.600 -0.036 0.000 1.145 475 S CA -0.947 57.201 58.200 -0.086 0.000 0.825 475 S CB 0.527 63.676 63.200 -0.085 0.000 1.107 475 S HN -0.023 nan 8.310 nan 0.000 0.461 476 L N 0.655 121.869 121.223 -0.015 0.000 2.131 476 L HA -0.067 4.273 4.340 0.000 0.000 0.210 476 L C 2.608 179.491 176.870 0.022 0.000 1.092 476 L CA 1.663 56.509 54.840 0.009 0.000 0.759 476 L CB -1.135 40.932 42.059 0.013 0.000 0.903 476 L HN 0.862 nan 8.230 nan 0.000 0.435 477 T N -1.039 113.523 114.554 0.013 0.000 2.746 477 T HA -0.274 4.076 4.350 0.000 0.000 0.267 477 T C 1.874 176.595 174.700 0.034 0.000 1.039 477 T CA 1.380 63.497 62.100 0.028 0.000 1.142 477 T CB -0.131 68.743 68.868 0.011 0.000 0.866 477 T HN 0.335 nan 8.240 nan 0.000 0.444 478 Q N 0.368 120.173 119.800 0.007 0.000 2.124 478 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 478 Q C 2.301 178.320 176.000 0.031 0.000 0.977 478 Q CA 1.139 56.947 55.803 0.008 0.000 0.850 478 Q CB -0.180 28.538 28.738 -0.034 0.000 0.901 478 Q HN 0.367 nan 8.270 nan 0.000 0.429 479 V N 0.895 120.827 119.914 0.030 0.000 2.237 479 V HA -0.309 3.811 4.120 0.000 0.000 0.245 479 V C 2.308 178.435 176.094 0.054 0.000 1.046 479 V CA 2.263 64.588 62.300 0.041 0.000 1.007 479 V CB -0.643 31.206 31.823 0.043 0.000 0.638 479 V HN 0.378 nan 8.190 nan 0.000 0.445 480 R N 0.202 120.741 120.500 0.066 0.000 2.105 480 R HA -0.134 4.206 4.340 0.000 0.000 0.239 480 R C 2.414 178.814 176.300 0.166 0.000 1.135 480 R CA 1.444 57.586 56.100 0.070 0.000 0.967 480 R CB -0.651 29.749 30.300 0.168 0.000 0.861 480 R HN 0.559 nan 8.270 nan 0.000 0.442 481 A N 1.144 124.064 122.820 0.167 0.000 1.902 481 A HA -0.154 4.166 4.320 0.000 0.000 0.217 481 A C 2.167 179.838 177.584 0.145 0.000 1.181 481 A CA 1.348 53.489 52.037 0.174 0.000 0.623 481 A CB -0.371 18.690 19.000 0.101 0.000 0.818 481 A HN 0.184 nan 8.150 nan 0.000 0.443 482 M N -1.315 118.343 119.600 0.097 0.000 2.229 482 M HA -0.078 4.402 4.480 0.000 0.000 0.264 482 M C 2.400 178.758 176.300 0.096 0.000 1.063 482 M CA 1.428 56.778 55.300 0.083 0.000 1.114 482 M CB -0.271 32.364 32.600 0.057 0.000 1.387 482 M HN 0.573 nan 8.290 nan 0.000 0.420 483 M N -0.219 119.429 119.600 0.080 0.000 2.098 483 M HA -0.184 4.296 4.480 0.000 0.000 0.262 483 M C 1.913 178.258 176.300 0.075 0.000 1.072 483 M CA 2.101 57.452 55.300 0.085 0.000 1.133 483 M CB -0.491 32.118 32.600 0.015 0.000 1.344 483 M HN 0.158 nan 8.290 nan 0.000 0.414 484 Y N 1.157 121.541 120.300 0.140 0.000 2.207 484 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 484 Y C 2.978 178.932 175.900 0.091 0.000 1.156 484 Y CA 1.993 60.159 58.100 0.111 0.000 1.182 484 Y CB -1.183 37.316 38.460 0.066 0.000 0.979 484 Y HN 0.533 nan 8.280 nan 0.000 0.521 485 S N -1.642 114.191 115.700 0.221 0.000 2.481 485 S HA 0.153 4.623 4.470 0.000 0.000 0.231 485 S C 2.024 176.699 174.600 0.125 0.000 0.996 485 S CA 0.754 59.041 58.200 0.145 0.000 0.942 485 S CB -0.354 62.912 63.200 0.110 0.000 0.768 485 S HN 0.645 nan 8.310 nan 0.000 0.520 486 G N 1.116 109.997 108.800 0.136 0.000 2.194 486 G HA2 -0.330 3.630 3.960 0.000 0.000 0.236 486 G HA3 -0.330 3.630 3.960 0.000 0.000 0.236 486 G C 0.620 175.582 174.900 0.104 0.000 0.987 486 G CA 0.555 45.728 45.100 0.122 0.000 0.635 486 G HN 0.560 nan 8.290 nan 0.000 0.520 487 E N -0.323 119.931 120.200 0.090 0.000 2.038 487 E HA -0.023 4.327 4.350 0.000 0.000 0.195 487 E C 1.315 177.946 176.600 0.052 0.000 1.000 487 E CA 0.802 57.242 56.400 0.066 0.000 0.803 487 E CB -0.086 29.650 29.700 0.060 0.000 0.750 487 E HN 0.517 nan 8.360 nan 0.000 0.448 488 L N 2.127 123.383 121.223 0.054 0.000 2.462 488 L HA 0.068 4.408 4.340 0.000 0.000 0.272 488 L C -0.638 176.230 176.870 -0.003 0.000 1.166 488 L CA 0.593 55.421 54.840 -0.020 0.000 0.880 488 L CB 0.705 42.744 42.059 -0.033 0.000 1.142 488 L HN -0.078 nan 8.230 nan 0.000 0.473 489 K N 4.872 125.209 120.400 -0.104 0.000 2.207 489 K HA 0.508 4.828 4.320 0.000 0.000 0.255 489 K C -1.079 175.428 176.600 -0.154 0.000 0.941 489 K CA -0.375 55.911 56.287 -0.001 0.000 0.825 489 K CB 1.694 34.204 32.500 0.018 0.000 1.119 489 K HN 0.321 nan 8.250 nan 0.000 0.430 490 F N 0.163 120.135 119.950 0.036 0.000 2.618 490 F HA 0.465 4.992 4.527 0.000 0.000 0.332 490 F C 0.250 176.077 175.800 0.045 0.000 1.061 490 F CA -0.858 57.185 58.000 0.072 0.000 0.974 490 F CB 1.785 40.799 39.000 0.023 0.000 1.310 490 F HN 0.417 nan 8.300 nan 0.000 0.491 491 E N 1.040 121.422 120.200 0.303 0.000 2.304 491 E HA 0.308 4.658 4.350 0.000 0.000 0.277 491 E C -1.371 175.340 176.600 0.185 0.000 0.898 491 E CA -0.791 55.711 56.400 0.170 0.000 0.764 491 E CB 1.610 31.376 29.700 0.110 0.000 1.216 491 E HN 0.520 nan 8.360 nan 0.000 0.419 492 K N 1.904 122.366 120.400 0.102 0.000 2.285 492 K HA 0.179 4.499 4.320 0.000 0.000 0.255 492 K C 0.030 176.686 176.600 0.094 0.000 1.000 492 K CA 0.154 56.497 56.287 0.094 0.000 0.887 492 K CB 0.495 33.005 32.500 0.017 0.000 0.997 492 K HN 0.317 nan 8.250 nan 0.000 0.510 493 R N 0.946 121.495 120.500 0.082 0.000 2.518 493 R HA 0.097 4.437 4.340 0.000 0.000 0.296 493 R C -0.771 175.551 176.300 0.036 0.000 1.080 493 R CA -0.272 55.862 56.100 0.057 0.000 0.922 493 R CB 1.215 31.551 30.300 0.061 0.000 1.184 493 R HN 0.834 nan 8.270 nan 0.000 0.445 494 T N 0.028 114.595 114.554 0.022 0.000 2.766 494 T HA 0.079 4.429 4.350 0.000 0.000 0.295 494 T C 1.221 175.927 174.700 0.010 0.000 1.024 494 T CA -0.414 61.694 62.100 0.012 0.000 1.018 494 T CB 1.395 70.266 68.868 0.004 0.000 1.002 494 T HN 0.400 nan 8.240 nan 0.000 0.532 495 S N 0.810 116.514 115.700 0.007 0.000 2.370 495 S HA -0.124 4.346 4.470 0.000 0.000 0.226 495 S C 2.451 177.046 174.600 -0.008 0.000 1.033 495 S CA 1.524 59.727 58.200 0.005 0.000 1.011 495 S CB -0.758 62.444 63.200 0.005 0.000 0.852 495 S HN 0.772 nan 8.310 nan 0.000 0.457 496 S N 1.443 117.133 115.700 -0.017 0.000 2.370 496 S HA -0.071 4.399 4.470 0.000 0.000 0.226 496 S C 2.185 176.758 174.600 -0.044 0.000 1.033 496 S CA 1.032 59.209 58.200 -0.038 0.000 1.011 496 S CB -0.458 62.721 63.200 -0.036 0.000 0.852 496 S HN 0.622 nan 8.310 nan 0.000 0.457 497 A N 0.838 123.646 122.820 -0.021 0.000 2.067 497 A HA -0.108 4.212 4.320 0.000 0.000 0.219 497 A C 2.041 179.623 177.584 -0.003 0.000 1.158 497 A CA 1.053 53.084 52.037 -0.011 0.000 0.661 497 A CB -0.358 18.646 19.000 0.006 0.000 0.801 497 A HN 0.557 nan 8.150 nan 0.000 0.452 498 Q N -0.773 119.028 119.800 0.000 0.000 2.123 498 Q HA -0.032 4.308 4.340 0.000 0.000 0.196 498 Q C 2.090 178.095 176.000 0.008 0.000 0.958 498 Q CA 1.272 57.083 55.803 0.013 0.000 0.841 498 Q CB -0.196 28.556 28.738 0.023 0.000 0.915 498 Q HN 0.475 nan 8.270 nan 0.000 0.455 499 V N 1.607 121.511 119.914 -0.016 0.000 2.343 499 V HA -0.267 3.853 4.120 0.000 0.000 0.247 499 V C 2.177 178.226 176.094 -0.075 0.000 1.051 499 V CA 2.110 64.390 62.300 -0.033 0.000 1.036 499 V CB -0.563 31.220 31.823 -0.067 0.000 0.654 499 V HN 0.425 nan 8.190 nan 0.000 0.451 500 E N 0.531 120.647 120.200 -0.141 0.000 2.150 500 E HA -0.154 4.196 4.350 0.000 0.000 0.193 500 E C 2.205 178.856 176.600 0.084 0.000 0.985 500 E CA 1.204 57.490 56.400 -0.190 0.000 0.814 500 E CB -0.310 29.308 29.700 -0.136 0.000 0.752 500 E HN 0.593 nan 8.360 nan 0.000 0.466 501 G N 0.368 109.201 108.800 0.054 0.000 2.511 501 G HA2 0.019 3.979 3.960 0.000 0.000 0.217 501 G HA3 0.019 3.979 3.960 0.000 0.000 0.217 501 G C 0.665 175.605 174.900 0.067 0.000 1.133 501 G CA 0.438 45.574 45.100 0.059 0.000 0.792 501 G HN 0.331 nan 8.290 nan 0.000 0.539 502 G N -0.767 108.088 108.800 0.093 0.000 2.552 502 G HA2 0.447 4.407 3.960 0.000 0.000 0.318 502 G HA3 0.447 4.407 3.960 0.000 0.000 0.318 502 G C -0.406 174.529 174.900 0.059 0.000 1.240 502 G CA -0.516 44.620 45.100 0.060 0.000 1.002 502 G HN 0.123 nan 8.290 nan 0.000 0.493 503 V N 1.321 121.183 119.914 -0.087 0.000 2.694 503 V HA 0.350 4.470 4.120 0.000 0.000 0.306 503 V C 0.328 176.330 176.094 -0.153 0.000 1.054 503 V CA 0.686 62.802 62.300 -0.307 0.000 1.161 503 V CB -0.103 31.300 31.823 -0.700 0.000 0.916 503 V HN 1.103 nan 8.190 nan 0.000 0.490 504 H N 0.313 119.264 119.070 -0.198 0.000 3.003 504 H HA 0.511 5.067 4.556 0.000 0.000 0.327 504 H C -0.080 175.200 175.328 -0.080 0.000 1.353 504 H CA -0.508 55.477 56.048 -0.103 0.000 1.142 504 H CB 0.912 30.640 29.762 -0.057 0.000 1.864 504 H HN 0.410 nan 8.280 nan 0.000 0.529 505 S N -0.690 115.089 115.700 0.131 0.000 3.382 505 S HA -0.174 4.296 4.470 0.000 0.000 0.293 505 S C -0.159 174.460 174.600 0.032 0.000 1.262 505 S CA 1.004 59.261 58.200 0.094 0.000 0.969 505 S CB -1.977 61.314 63.200 0.152 0.000 1.136 505 S HN 0.619 nan 8.310 nan 0.000 0.635 506 L N -0.135 121.099 121.223 0.019 0.000 2.332 506 L HA 0.562 4.902 4.340 0.000 0.000 0.269 506 L C 1.425 178.377 176.870 0.136 0.000 1.016 506 L CA -0.767 54.110 54.840 0.062 0.000 0.809 506 L CB 0.723 42.798 42.059 0.026 0.000 1.280 506 L HN 0.227 nan 8.230 nan 0.000 0.447 507 H N -0.053 119.063 119.070 0.077 0.000 2.525 507 H HA 0.122 4.678 4.556 0.000 0.000 0.275 507 H C 0.029 175.413 175.328 0.093 0.000 0.984 507 H CA 0.570 56.661 56.048 0.072 0.000 1.264 507 H CB 0.556 30.345 29.762 0.045 0.000 1.432 507 H HN 0.637 nan 8.280 nan 0.000 0.549 508 S N -1.477 114.339 115.700 0.194 0.000 2.686 508 S HA 0.388 4.858 4.470 0.000 0.000 0.273 508 S C -1.777 172.989 174.600 0.278 0.000 1.060 508 S CA -0.520 57.767 58.200 0.145 0.000 0.845 508 S CB 1.159 64.411 63.200 0.086 0.000 1.086 508 S HN 0.457 nan 8.310 nan 0.000 0.461 509 Y N -1.637 118.665 120.300 0.004 0.000 2.732 509 Y HA 0.814 5.364 4.550 0.000 0.000 0.342 509 Y C -1.908 173.987 175.900 -0.009 0.000 1.203 509 Y CA -1.061 57.038 58.100 -0.003 0.000 1.092 509 Y CB 0.414 38.867 38.460 -0.012 0.000 1.345 509 Y HN 0.629 nan 8.280 nan 0.000 0.458 510 E N 1.318 121.578 120.200 0.100 0.000 2.129 510 E HA 0.368 4.718 4.350 0.000 0.000 0.268 510 E C -1.391 175.275 176.600 0.110 0.000 0.900 510 E CA -0.927 55.477 56.400 0.006 0.000 0.755 510 E CB 1.728 31.428 29.700 -0.000 0.000 1.117 510 E HN 0.508 nan 8.360 nan 0.000 0.410 511 K N 3.463 123.915 120.400 0.086 0.000 2.257 511 K HA 0.247 4.567 4.320 0.000 0.000 0.270 511 K C -0.629 175.993 176.600 0.036 0.000 1.098 511 K CA -0.471 55.896 56.287 0.134 0.000 0.943 511 K CB 0.397 33.014 32.500 0.195 0.000 1.316 511 K HN 0.330 nan 8.250 nan 0.000 0.447 512 R N 5.346 125.853 120.500 0.011 0.000 2.393 512 R HA 0.326 4.666 4.340 0.000 0.000 0.315 512 R C -1.481 174.787 176.300 -0.053 0.000 0.952 512 R CA -0.730 55.342 56.100 -0.046 0.000 0.842 512 R CB 0.847 31.107 30.300 -0.066 0.000 1.163 512 R HN 0.424 nan 8.270 nan 0.000 0.450 513 L N 7.677 128.845 121.223 -0.090 0.000 2.333 513 L HA 0.453 4.793 4.340 0.000 0.000 0.280 513 L C -0.230 176.535 176.870 -0.175 0.000 1.004 513 L CA -0.156 54.634 54.840 -0.084 0.000 0.820 513 L CB 0.750 42.776 42.059 -0.056 0.000 1.247 513 L HN 0.858 nan 8.230 nan 0.000 0.416 514 F N 0.000 119.802 119.950 -0.247 0.000 2.286 514 F HA 0.000 4.527 4.527 0.000 0.000 0.279 514 F CA 0.000 57.871 58.000 -0.214 0.000 1.383 514 F CB 0.000 38.786 39.000 -0.357 0.000 1.145 514 F HN 0.000 nan 8.300 nan 0.000 0.574