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 1zmt_1_A DATA FIRST_RESID 2 DATA SEQUENCE STAIVTNVKH FGGMGSALRL SEAGHTVACH DESFKQKDEL EAFAETYPQL DATA SEQUENCE KPMSEQEPAE LIEAVTSAYG QVDVLVSNDI FAPEFQPIDK YAVEDYRGAV DATA SEQUENCE EALQIRPFAL VNAVASQMKK RKSGHIIFIT SATPFGPWKE LSTYTSARAG DATA SEQUENCE ACTLANALSK ELGEYNIPVF AIGPNYLHSE DSPYFYPTEP WKTNPEHVAH DATA SEQUENCE VKKVTALQRL GTQKELGELV AFLASGSCDY LTGQVFWLAG GFPMIERWPG DATA SEQUENCE MP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.661 174.600 0.101 0.000 1.055 2 S CA 0.000 58.301 58.200 0.168 0.000 1.107 2 S CB 0.000 63.245 63.200 0.074 0.000 0.593 3 T N 1.226 115.795 114.554 0.025 0.000 2.771 3 T HA 0.833 5.189 4.350 0.011 0.000 0.281 3 T C -0.148 174.527 174.700 -0.042 0.000 0.982 3 T CA 0.068 62.166 62.100 -0.003 0.000 0.978 3 T CB 1.076 69.973 68.868 0.048 0.000 0.930 3 T HN 1.107 nan 8.240 nan 0.000 0.447 4 A N 3.559 126.341 122.820 -0.064 0.000 2.384 4 A HA 0.915 5.242 4.320 0.011 0.000 0.312 4 A C -0.827 176.748 177.584 -0.014 0.000 1.113 4 A CA -0.809 51.189 52.037 -0.065 0.000 0.779 4 A CB 0.981 19.908 19.000 -0.122 0.000 1.307 4 A HN 0.837 nan 8.150 nan 0.000 0.436 5 I N 1.212 121.785 120.570 0.004 0.000 2.466 5 I HA 0.436 4.613 4.170 0.011 0.000 0.289 5 I C -1.136 174.998 176.117 0.029 0.000 1.026 5 I CA -0.792 60.527 61.300 0.032 0.000 1.078 5 I CB 2.131 40.154 38.000 0.038 0.000 1.249 5 I HN 0.293 nan 8.210 nan 0.000 0.429 6 V N 4.659 124.600 119.914 0.045 0.000 2.444 6 V HA 0.363 4.489 4.120 0.011 0.000 0.294 6 V C 0.289 176.422 176.094 0.064 0.000 1.022 6 V CA -0.561 61.764 62.300 0.040 0.000 0.850 6 V CB 1.989 33.832 31.823 0.034 0.000 0.992 6 V HN 0.867 nan 8.190 nan 0.000 0.426 7 T N 1.317 115.896 114.554 0.043 0.000 2.874 7 T HA 0.320 4.677 4.350 0.011 0.000 0.281 7 T C 0.543 175.329 174.700 0.143 0.000 0.994 7 T CA -0.563 61.588 62.100 0.086 0.000 1.015 7 T CB 0.554 69.338 68.868 -0.141 0.000 1.028 7 T HN 0.639 nan 8.240 nan 0.000 0.523 8 N N -0.028 118.853 118.700 0.302 0.000 2.707 8 N HA -0.155 4.592 4.740 0.011 0.000 0.253 8 N C 1.006 176.491 175.510 -0.043 0.000 0.998 8 N CA 0.680 53.772 53.050 0.069 0.000 0.751 8 N CB -1.282 37.255 38.487 0.083 0.000 0.920 8 N HN 0.591 nan 8.380 nan 0.000 0.539 9 V N 0.039 119.873 119.914 -0.133 0.000 2.453 9 V HA -0.260 3.867 4.120 0.011 0.000 0.252 9 V C 2.061 178.049 176.094 -0.176 0.000 1.068 9 V CA 2.101 64.323 62.300 -0.131 0.000 1.070 9 V CB -0.089 31.658 31.823 -0.127 0.000 0.664 9 V HN 0.429 nan 8.190 nan 0.000 0.461 10 K N -1.446 118.734 120.400 -0.367 0.000 2.432 10 K HA 0.031 4.357 4.320 0.011 0.000 0.196 10 K C 0.421 176.678 176.600 -0.570 0.000 1.038 10 K CA 0.367 56.378 56.287 -0.459 0.000 0.986 10 K CB -0.023 32.079 32.500 -0.663 0.000 0.782 10 K HN 0.614 nan 8.250 nan 0.000 0.485 11 H N -1.393 117.667 119.070 -0.016 0.000 2.855 11 H HA 0.098 4.661 4.556 0.011 0.000 0.363 11 H C 0.484 175.897 175.328 0.141 0.000 1.185 11 H CA -1.026 55.045 56.048 0.038 0.000 1.174 11 H CB 0.944 30.657 29.762 -0.081 0.000 1.857 11 H HN -0.210 nan 8.280 nan 0.000 0.565 12 F N 1.036 121.042 119.950 0.093 0.000 2.756 12 F HA -0.344 4.190 4.527 0.011 0.000 0.240 12 F C 1.681 177.540 175.800 0.099 0.000 1.487 12 F CA 2.105 60.162 58.000 0.096 0.000 1.859 12 F CB -1.335 37.724 39.000 0.098 0.000 1.319 12 F HN 0.727 nan 8.300 nan 0.000 0.230 13 G N 0.392 109.117 108.800 -0.126 0.000 3.314 13 G HA2 0.403 4.369 3.960 0.011 0.000 0.238 13 G HA3 0.403 4.369 3.960 0.011 0.000 0.238 13 G C 1.250 176.108 174.900 -0.069 0.000 1.184 13 G CA 0.717 45.702 45.100 -0.193 0.000 0.806 13 G HN 1.067 nan 8.290 nan 0.000 0.536 14 G N 1.292 110.094 108.800 0.003 0.000 2.480 14 G HA2 -0.220 3.747 3.960 0.011 0.000 0.216 14 G HA3 -0.220 3.747 3.960 0.011 0.000 0.216 14 G C 1.789 176.679 174.900 -0.017 0.000 1.200 14 G CA 0.924 46.022 45.100 -0.003 0.000 0.782 14 G HN 0.286 nan 8.290 nan 0.000 0.554 15 M N 1.160 120.746 119.600 -0.023 0.000 2.117 15 M HA 0.021 4.507 4.480 0.011 0.000 0.262 15 M C 2.850 179.129 176.300 -0.035 0.000 1.065 15 M CA 1.294 56.568 55.300 -0.044 0.000 1.114 15 M CB -1.789 30.780 32.600 -0.051 0.000 1.361 15 M HN 0.283 nan 8.290 nan 0.000 0.408 16 G N -0.395 108.390 108.800 -0.025 0.000 2.446 16 G HA2 -0.185 3.781 3.960 0.011 0.000 0.217 16 G HA3 -0.185 3.781 3.960 0.011 0.000 0.217 16 G C 1.764 176.650 174.900 -0.025 0.000 1.168 16 G CA 1.280 46.367 45.100 -0.022 0.000 0.771 16 G HN 0.476 nan 8.290 nan 0.000 0.551 17 S N 1.058 116.739 115.700 -0.033 0.000 2.348 17 S HA -0.008 4.468 4.470 0.011 0.000 0.221 17 S C 2.823 177.417 174.600 -0.009 0.000 1.033 17 S CA 1.297 59.480 58.200 -0.028 0.000 1.010 17 S CB -0.489 62.691 63.200 -0.034 0.000 0.891 17 S HN 0.588 nan 8.310 nan 0.000 0.442 18 A N 1.310 124.128 122.820 -0.004 0.000 1.877 18 A HA -0.031 4.296 4.320 0.011 0.000 0.216 18 A C 2.051 179.640 177.584 0.008 0.000 1.186 18 A CA 1.232 53.276 52.037 0.011 0.000 0.620 18 A CB -0.706 18.310 19.000 0.027 0.000 0.822 18 A HN 0.356 nan 8.150 nan 0.000 0.443 19 L N -0.658 120.558 121.223 -0.011 0.000 2.046 19 L HA -0.076 4.271 4.340 0.011 0.000 0.208 19 L C 2.527 179.403 176.870 0.011 0.000 1.077 19 L CA 2.066 56.905 54.840 -0.002 0.000 0.747 19 L CB -0.934 41.122 42.059 -0.006 0.000 0.896 19 L HN 0.401 nan 8.230 nan 0.000 0.432 20 R N -0.918 119.587 120.500 0.008 0.000 2.115 20 R HA -0.070 4.277 4.340 0.011 0.000 0.226 20 R C 2.019 178.337 176.300 0.030 0.000 1.100 20 R CA 1.011 57.118 56.100 0.011 0.000 0.980 20 R CB -0.602 29.700 30.300 0.002 0.000 0.875 20 R HN 0.120 nan 8.270 nan 0.000 0.445 21 L N 0.042 121.297 121.223 0.053 0.000 2.046 21 L HA -0.054 4.293 4.340 0.011 0.000 0.208 21 L C 2.282 179.223 176.870 0.118 0.000 1.077 21 L CA 2.054 56.978 54.840 0.140 0.000 0.747 21 L CB -1.265 40.855 42.059 0.103 0.000 0.896 21 L HN 0.252 nan 8.230 nan 0.000 0.432 22 S N -0.651 115.082 115.700 0.056 0.000 2.368 22 S HA -0.197 4.280 4.470 0.011 0.000 0.224 22 S C 2.116 176.708 174.600 -0.014 0.000 1.029 22 S CA 1.438 59.652 58.200 0.023 0.000 0.988 22 S CB -0.096 63.116 63.200 0.021 0.000 0.838 22 S HN 0.553 nan 8.310 nan 0.000 0.462 23 E N 0.542 120.737 120.200 -0.009 0.000 2.204 23 E HA 0.069 4.426 4.350 0.011 0.000 0.195 23 E C 1.980 178.545 176.600 -0.057 0.000 0.990 23 E CA 1.436 57.822 56.400 -0.023 0.000 0.821 23 E CB -1.166 28.528 29.700 -0.010 0.000 0.750 23 E HN 0.786 nan 8.360 nan 0.000 0.477 24 A N -1.170 121.601 122.820 -0.082 0.000 2.167 24 A HA 0.439 4.765 4.320 0.011 0.000 0.214 24 A C 2.324 179.723 177.584 -0.309 0.000 1.151 24 A CA 1.486 53.419 52.037 -0.173 0.000 0.735 24 A CB -0.222 18.677 19.000 -0.167 0.000 0.802 24 A HN 1.551 nan 8.150 nan 0.000 0.467 25 G N -2.127 106.525 108.800 -0.245 0.000 2.184 25 G HA2 -0.159 3.807 3.960 0.011 0.000 0.206 25 G HA3 -0.159 3.807 3.960 0.011 0.000 0.206 25 G C 0.090 174.867 174.900 -0.205 0.000 0.995 25 G CA 0.088 45.056 45.100 -0.220 0.000 0.651 25 G HN 0.622 nan 8.290 nan 0.000 0.511 26 H N 0.883 119.932 119.070 -0.036 0.000 2.607 26 H HA 0.460 5.020 4.556 0.008 0.000 0.367 26 H C 0.173 175.459 175.328 -0.070 0.000 1.181 26 H CA 0.738 56.758 56.048 -0.046 0.000 1.402 26 H CB 0.739 30.475 29.762 -0.044 0.000 1.474 26 H HN 0.073 nan 8.280 nan 0.000 0.596 27 T N 2.699 117.275 114.554 0.038 0.000 2.749 27 T HA 0.230 4.586 4.350 0.011 0.000 0.295 27 T C 0.217 174.841 174.700 -0.125 0.000 0.936 27 T CA -0.563 61.461 62.100 -0.126 0.000 1.060 27 T CB 0.125 68.832 68.868 -0.268 0.000 0.904 27 T HN 0.212 nan 8.240 nan 0.000 0.500 28 V N 3.675 123.526 119.914 -0.106 0.000 2.293 28 V HA 0.550 4.677 4.120 0.011 0.000 0.275 28 V C 0.549 176.616 176.094 -0.045 0.000 1.021 28 V CA -1.159 61.111 62.300 -0.050 0.000 0.815 28 V CB 0.647 32.478 31.823 0.013 0.000 1.025 28 V HN 1.042 nan 8.190 nan 0.000 0.448 29 A N 4.372 127.170 122.820 -0.037 0.000 2.409 29 A HA 0.537 4.863 4.320 0.011 0.000 0.262 29 A C 0.019 177.667 177.584 0.107 0.000 1.113 29 A CA -0.110 51.963 52.037 0.060 0.000 0.790 29 A CB 0.149 19.232 19.000 0.139 0.000 1.046 29 A HN 0.832 nan 8.150 nan 0.000 0.496 30 C N 3.214 122.606 119.300 0.154 0.000 2.408 30 C HA 0.657 5.124 4.460 0.011 0.000 0.321 30 C C 0.020 175.189 174.990 0.298 0.000 1.245 30 C CA -0.607 58.527 59.018 0.193 0.000 1.523 30 C CB 0.826 28.688 27.740 0.202 0.000 2.178 30 C HN 0.977 nan 8.230 nan 0.000 0.488 31 H N 1.823 120.954 119.070 0.101 0.000 2.529 31 H HA 0.717 5.279 4.556 0.010 0.000 0.348 31 H C -1.632 173.552 175.328 -0.239 0.000 1.152 31 H CA 0.023 56.106 56.048 0.058 0.000 1.202 31 H CB 2.012 31.785 29.762 0.018 0.000 1.562 31 H HN 0.842 nan 8.280 nan 0.000 0.515 32 D N 1.381 121.045 120.400 -1.227 0.000 2.745 32 D HA 0.202 4.849 4.640 0.011 0.000 0.221 32 D C 0.667 176.379 176.300 -0.981 0.000 1.237 32 D CA 0.341 53.594 54.000 -1.244 0.000 0.781 32 D CB 1.005 40.785 40.800 -1.699 0.000 1.575 32 D HN 0.691 nan 8.370 nan 0.000 0.482 33 E N 0.685 120.541 120.200 -0.573 0.000 2.160 33 E HA -0.184 4.172 4.350 0.011 0.000 0.195 33 E C 1.714 178.185 176.600 -0.215 0.000 0.991 33 E CA 2.016 58.243 56.400 -0.290 0.000 0.810 33 E CB -0.733 28.887 29.700 -0.133 0.000 0.742 33 E HN 0.472 nan 8.360 nan 0.000 0.466 34 S N -0.564 114.971 115.700 -0.276 0.000 2.447 34 S HA 0.019 4.495 4.470 0.011 0.000 0.233 34 S C 1.824 176.450 174.600 0.044 0.000 1.006 34 S CA 0.752 58.884 58.200 -0.114 0.000 0.957 34 S CB -0.747 62.392 63.200 -0.102 0.000 0.773 34 S HN 0.597 nan 8.310 nan 0.000 0.507 35 F N 2.039 121.904 119.950 -0.143 0.000 2.722 35 F HA 0.072 4.605 4.527 0.010 0.000 0.298 35 F C 2.758 178.517 175.800 -0.069 0.000 1.175 35 F CA 0.338 58.268 58.000 -0.116 0.000 1.462 35 F CB -0.392 38.505 39.000 -0.173 0.000 1.111 35 F HN 0.443 nan 8.300 nan 0.000 0.592 36 K N 0.436 120.898 120.400 0.105 0.000 2.288 36 K HA -0.076 4.251 4.320 0.011 0.000 0.201 36 K C 0.724 177.361 176.600 0.063 0.000 1.048 36 K CA 0.848 57.173 56.287 0.063 0.000 0.956 36 K CB -0.564 31.953 32.500 0.029 0.000 0.746 36 K HN 0.288 nan 8.250 nan 0.000 0.461 37 Q N -0.310 119.537 119.800 0.078 0.000 2.303 37 Q HA 0.435 4.781 4.340 0.011 0.000 0.257 37 Q C 1.467 177.511 176.000 0.073 0.000 0.941 37 Q CA 0.361 56.204 55.803 0.066 0.000 0.931 37 Q CB 1.826 30.603 28.738 0.065 0.000 1.215 37 Q HN 0.357 nan 8.270 nan 0.000 0.437 38 K N 1.892 122.321 120.400 0.047 0.000 2.103 38 K HA -0.224 4.102 4.320 0.011 0.000 0.207 38 K C 1.636 178.260 176.600 0.040 0.000 1.048 38 K CA 2.353 58.660 56.287 0.033 0.000 0.930 38 K CB -1.719 30.794 32.500 0.022 0.000 0.716 38 K HN 0.851 nan 8.250 nan 0.000 0.444 39 D N 1.193 121.623 120.400 0.049 0.000 2.123 39 D HA -0.205 4.441 4.640 0.011 0.000 0.196 39 D C 2.032 178.382 176.300 0.083 0.000 0.992 39 D CA 1.311 55.344 54.000 0.055 0.000 0.833 39 D CB -0.268 40.563 40.800 0.051 0.000 0.954 39 D HN 0.657 nan 8.370 nan 0.000 0.455 40 E N -0.489 119.779 120.200 0.114 0.000 2.072 40 E HA -0.030 4.326 4.350 0.011 0.000 0.190 40 E C 2.420 179.152 176.600 0.219 0.000 0.982 40 E CA 0.449 56.960 56.400 0.185 0.000 0.803 40 E CB -0.180 29.644 29.700 0.207 0.000 0.755 40 E HN 0.628 nan 8.360 nan 0.000 0.453 41 L N 1.348 122.637 121.223 0.110 0.000 2.027 41 L HA -0.175 4.171 4.340 0.011 0.000 0.206 41 L C 2.179 179.007 176.870 -0.071 0.000 1.074 41 L CA 1.511 56.252 54.840 -0.165 0.000 0.745 41 L CB -0.078 41.855 42.059 -0.209 0.000 0.898 41 L HN 0.038 nan 8.230 nan 0.000 0.433 42 E N -0.034 120.166 120.200 -0.001 0.000 2.106 42 E HA -0.210 4.147 4.350 0.011 0.000 0.192 42 E C 2.154 178.783 176.600 0.048 0.000 0.984 42 E CA 0.995 57.404 56.400 0.014 0.000 0.806 42 E CB -0.209 29.499 29.700 0.014 0.000 0.750 42 E HN 0.681 nan 8.360 nan 0.000 0.458 43 A N 1.005 123.877 122.820 0.086 0.000 1.930 43 A HA -0.170 4.156 4.320 0.011 0.000 0.217 43 A C 1.941 179.607 177.584 0.137 0.000 1.175 43 A CA 0.940 53.034 52.037 0.096 0.000 0.627 43 A CB -0.625 18.445 19.000 0.118 0.000 0.815 43 A HN 0.298 nan 8.150 nan 0.000 0.443 44 F N 0.820 120.814 119.950 0.072 0.000 2.113 44 F HA -0.000 4.532 4.527 0.010 0.000 0.297 44 F C 2.547 178.421 175.800 0.122 0.000 1.103 44 F CA 1.179 59.277 58.000 0.164 0.000 1.248 44 F CB -0.345 38.767 39.000 0.186 0.000 0.999 44 F HN 0.245 nan 8.300 nan 0.000 0.475 45 A N 0.340 123.267 122.820 0.177 0.000 1.908 45 A HA -0.192 4.134 4.320 0.011 0.000 0.218 45 A C 2.095 179.670 177.584 -0.015 0.000 1.181 45 A CA 2.366 54.448 52.037 0.075 0.000 0.627 45 A CB -1.597 17.426 19.000 0.038 0.000 0.818 45 A HN 0.500 nan 8.150 nan 0.000 0.445 46 E N -0.976 119.203 120.200 -0.034 0.000 2.072 46 E HA -0.125 4.232 4.350 0.011 0.000 0.191 46 E C 2.007 178.508 176.600 -0.164 0.000 0.985 46 E CA 1.830 58.186 56.400 -0.073 0.000 0.801 46 E CB -1.560 28.108 29.700 -0.052 0.000 0.750 46 E HN 0.628 nan 8.360 nan 0.000 0.452 47 T N -0.439 113.958 114.554 -0.262 0.000 2.821 47 T HA -0.010 4.346 4.350 0.011 0.000 0.267 47 T C 0.038 174.273 174.700 -0.776 0.000 1.046 47 T CA 1.168 62.941 62.100 -0.546 0.000 1.139 47 T CB -0.286 68.150 68.868 -0.721 0.000 0.871 47 T HN 0.539 nan 8.240 nan 0.000 0.454 48 Y N 1.175 121.283 120.300 -0.320 0.000 2.837 48 Y HA 0.303 4.859 4.550 0.010 0.000 0.356 48 Y C -1.846 173.959 175.900 -0.158 0.000 1.035 48 Y CA -2.758 55.174 58.100 -0.280 0.000 1.165 48 Y CB 1.090 39.270 38.460 -0.465 0.000 1.147 48 Y HN 0.056 nan 8.280 nan 0.000 0.628 49 P HA -0.221 nan 4.420 nan 0.000 0.225 49 P C 0.935 178.251 177.300 0.027 0.000 1.148 49 P CA 1.299 64.400 63.100 0.003 0.000 0.779 49 P CB 0.447 32.135 31.700 -0.020 0.000 0.780 50 Q N -0.414 119.411 119.800 0.042 0.000 2.444 50 Q HA 0.068 4.415 4.340 0.011 0.000 0.206 50 Q C 0.468 176.493 176.000 0.042 0.000 0.948 50 Q CA 0.432 56.256 55.803 0.035 0.000 0.946 50 Q CB -0.334 28.425 28.738 0.036 0.000 1.027 50 Q HN 0.321 nan 8.270 nan 0.000 0.513 51 L N 0.892 122.160 121.223 0.075 0.000 2.319 51 L HA 0.510 4.856 4.340 0.011 0.000 0.267 51 L C -0.122 176.815 176.870 0.112 0.000 1.011 51 L CA -1.054 53.849 54.840 0.105 0.000 0.818 51 L CB 1.772 43.947 42.059 0.193 0.000 1.316 51 L HN -0.206 nan 8.230 nan 0.000 0.432 52 K N 2.709 123.166 120.400 0.095 0.000 2.540 52 K HA 0.344 4.670 4.320 0.011 0.000 0.218 52 K C -2.584 174.083 176.600 0.112 0.000 1.017 52 K CA -1.764 54.582 56.287 0.098 0.000 1.029 52 K CB 1.123 33.646 32.500 0.038 0.000 1.348 52 K HN 0.227 nan 8.250 nan 0.000 0.508 53 P HA 0.116 nan 4.420 nan 0.000 0.271 53 P C -0.342 176.878 177.300 -0.134 0.000 1.216 53 P CA -0.136 62.843 63.100 -0.202 0.000 0.771 53 P CB 0.723 31.989 31.700 -0.723 0.000 0.864 54 M N 2.033 121.635 119.600 0.003 0.000 2.578 54 M HA 0.183 4.670 4.480 0.011 0.000 0.321 54 M C 1.434 177.797 176.300 0.105 0.000 1.182 54 M CA -0.660 54.685 55.300 0.076 0.000 0.965 54 M CB 1.387 34.078 32.600 0.153 0.000 1.694 54 M HN 0.389 nan 8.290 nan 0.000 0.461 55 S N -0.180 115.564 115.700 0.073 0.000 2.478 55 S HA 0.082 4.559 4.470 0.011 0.000 0.222 55 S C 0.315 174.977 174.600 0.104 0.000 1.008 55 S CA -0.043 58.213 58.200 0.093 0.000 0.928 55 S CB -0.145 63.084 63.200 0.048 0.000 0.781 55 S HN 0.679 nan 8.310 nan 0.000 0.518 56 E N 1.983 122.248 120.200 0.107 0.000 2.502 56 E HA 0.108 4.464 4.350 0.011 0.000 0.261 56 E C 0.961 177.666 176.600 0.175 0.000 0.974 56 E CA 0.238 56.705 56.400 0.113 0.000 0.936 56 E CB 0.317 30.076 29.700 0.098 0.000 0.926 56 E HN 0.317 nan 8.360 nan 0.000 0.459 57 Q N 1.416 121.304 119.800 0.146 0.000 2.442 57 Q HA 0.083 4.429 4.340 0.011 0.000 0.228 57 Q C -0.160 175.931 176.000 0.151 0.000 0.902 57 Q CA 0.526 56.446 55.803 0.195 0.000 0.933 57 Q CB 0.408 29.211 28.738 0.108 0.000 1.071 57 Q HN 0.477 nan 8.270 nan 0.000 0.562 58 E N 1.502 121.750 120.200 0.080 0.000 2.349 58 E HA 0.128 4.485 4.350 0.011 0.000 0.265 58 E C -1.744 174.863 176.600 0.011 0.000 1.064 58 E CA -1.924 54.497 56.400 0.035 0.000 0.886 58 E CB 0.537 30.253 29.700 0.027 0.000 1.036 58 E HN -0.117 nan 8.360 nan 0.000 0.413 59 P HA -0.241 nan 4.420 nan 0.000 0.213 59 P C 1.101 178.392 177.300 -0.015 0.000 1.176 59 P CA 2.465 65.546 63.100 -0.032 0.000 0.919 59 P CB 0.138 31.819 31.700 -0.031 0.000 0.791 60 A N -0.501 122.315 122.820 -0.007 0.000 1.883 60 A HA -0.259 4.067 4.320 0.011 0.000 0.217 60 A C 2.426 180.013 177.584 0.004 0.000 1.186 60 A CA 2.762 54.796 52.037 -0.005 0.000 0.624 60 A CB -1.768 17.230 19.000 -0.003 0.000 0.822 60 A HN 0.244 nan 8.150 nan 0.000 0.444 61 E N -0.517 119.690 120.200 0.012 0.000 2.085 61 E HA -0.139 4.218 4.350 0.011 0.000 0.194 61 E C 1.986 178.604 176.600 0.029 0.000 0.994 61 E CA 1.642 58.054 56.400 0.020 0.000 0.801 61 E CB -0.906 28.811 29.700 0.028 0.000 0.743 61 E HN 0.611 nan 8.360 nan 0.000 0.453 62 L N 0.153 121.397 121.223 0.036 0.000 2.017 62 L HA -0.091 4.255 4.340 0.011 0.000 0.208 62 L C 2.419 179.313 176.870 0.041 0.000 1.073 62 L CA 1.628 56.499 54.840 0.052 0.000 0.745 62 L CB -0.238 41.849 42.059 0.046 0.000 0.894 62 L HN 0.352 nan 8.230 nan 0.000 0.432 63 I N 0.386 120.967 120.570 0.019 0.000 2.226 63 I HA -0.242 3.934 4.170 0.011 0.000 0.245 63 I C 2.899 179.026 176.117 0.017 0.000 1.100 63 I CA 1.748 63.058 61.300 0.016 0.000 1.374 63 I CB -2.045 35.953 38.000 -0.003 0.000 1.057 63 I HN 0.483 nan 8.210 nan 0.000 0.413 64 E N 1.262 121.468 120.200 0.010 0.000 2.051 64 E HA -0.139 4.218 4.350 0.011 0.000 0.192 64 E C 2.425 179.027 176.600 0.003 0.000 0.991 64 E CA 1.632 58.034 56.400 0.003 0.000 0.799 64 E CB -0.873 28.827 29.700 -0.000 0.000 0.748 64 E HN 0.554 nan 8.360 nan 0.000 0.449 65 A N 0.355 123.182 122.820 0.011 0.000 1.908 65 A HA -0.018 4.308 4.320 0.011 0.000 0.218 65 A C 2.735 180.316 177.584 -0.004 0.000 1.181 65 A CA 1.997 54.035 52.037 0.001 0.000 0.627 65 A CB -0.604 18.410 19.000 0.023 0.000 0.818 65 A HN 0.489 nan 8.150 nan 0.000 0.445 66 V N -0.451 119.492 119.914 0.050 0.000 2.358 66 V HA -0.197 3.929 4.120 0.011 0.000 0.246 66 V C 2.704 178.847 176.094 0.082 0.000 1.047 66 V CA 2.368 64.739 62.300 0.118 0.000 1.035 66 V CB -1.254 30.666 31.823 0.160 0.000 0.658 66 V HN 0.598 nan 8.190 nan 0.000 0.452 67 T N -0.248 114.332 114.554 0.044 0.000 2.746 67 T HA -0.169 4.188 4.350 0.011 0.000 0.267 67 T C 2.161 176.856 174.700 -0.008 0.000 1.039 67 T CA 1.889 64.007 62.100 0.029 0.000 1.142 67 T CB -0.221 68.656 68.868 0.014 0.000 0.866 67 T HN 0.483 nan 8.240 nan 0.000 0.444 68 S N 1.146 116.823 115.700 -0.038 0.000 2.368 68 S HA 0.045 4.521 4.470 0.011 0.000 0.224 68 S C 2.541 177.062 174.600 -0.133 0.000 1.029 68 S CA 0.923 59.084 58.200 -0.065 0.000 0.988 68 S CB -0.427 62.738 63.200 -0.060 0.000 0.838 68 S HN 0.578 nan 8.310 nan 0.000 0.462 69 A N 0.155 122.830 122.820 -0.242 0.000 1.929 69 A HA 0.059 4.385 4.320 0.011 0.000 0.216 69 A C 1.082 178.265 177.584 -0.668 0.000 1.176 69 A CA 1.007 52.726 52.037 -0.531 0.000 0.628 69 A CB -0.406 18.109 19.000 -0.807 0.000 0.816 69 A HN 0.569 nan 8.150 nan 0.000 0.444 70 Y N -1.198 119.113 120.300 0.018 0.000 2.696 70 Y HA 0.437 4.990 4.550 0.005 0.000 0.260 70 Y C 1.680 177.591 175.900 0.018 0.000 1.165 70 Y CA -0.331 57.782 58.100 0.020 0.000 1.189 70 Y CB 0.119 38.594 38.460 0.027 0.000 1.180 70 Y HN 0.416 nan 8.280 nan 0.000 0.538 71 G N 0.659 109.507 108.800 0.081 0.000 2.708 71 G HA2 -0.266 3.701 3.960 0.011 0.000 0.229 71 G HA3 -0.266 3.701 3.960 0.011 0.000 0.229 71 G C 0.258 175.190 174.900 0.054 0.000 1.236 71 G CA 0.647 45.783 45.100 0.061 0.000 0.749 71 G HN 0.480 nan 8.290 nan 0.000 0.515 72 Q N -1.937 117.910 119.800 0.077 0.000 2.874 72 Q HA 0.604 4.951 4.340 0.011 0.000 0.303 72 Q C -1.721 174.318 176.000 0.065 0.000 0.876 72 Q CA -0.824 55.012 55.803 0.054 0.000 0.765 72 Q CB 1.608 30.369 28.738 0.037 0.000 1.478 72 Q HN 0.661 nan 8.270 nan 0.000 0.434 73 V N 2.003 121.942 119.914 0.041 0.000 2.350 73 V HA 0.211 4.337 4.120 0.011 0.000 0.285 73 V C -0.390 175.715 176.094 0.019 0.000 1.014 73 V CA -0.287 62.034 62.300 0.035 0.000 0.831 73 V CB 1.240 33.080 31.823 0.027 0.000 1.000 73 V HN 0.817 nan 8.190 nan 0.000 0.433 74 D N 2.793 123.202 120.400 0.016 0.000 2.324 74 D HA 0.102 4.748 4.640 0.011 0.000 0.212 74 D C 0.255 176.571 176.300 0.027 0.000 0.984 74 D CA 1.036 55.048 54.000 0.020 0.000 0.885 74 D CB 1.439 42.252 40.800 0.021 0.000 0.996 74 D HN 0.362 nan 8.370 nan 0.000 0.505 75 V N 2.021 121.929 119.914 -0.010 0.000 2.577 75 V HA 0.294 4.421 4.120 0.011 0.000 0.303 75 V C -0.824 175.273 176.094 0.005 0.000 1.042 75 V CA -0.923 61.374 62.300 -0.005 0.000 0.872 75 V CB 2.586 34.342 31.823 -0.113 0.000 0.998 75 V HN -0.044 nan 8.190 nan 0.000 0.423 76 L N 6.527 127.773 121.223 0.039 0.000 2.305 76 L HA 0.747 5.094 4.340 0.011 0.000 0.284 76 L C -0.692 176.225 176.870 0.079 0.000 1.013 76 L CA -0.007 54.862 54.840 0.049 0.000 0.819 76 L CB 1.766 43.861 42.059 0.060 0.000 1.227 76 L HN 0.431 nan 8.230 nan 0.000 0.417 77 V N 4.354 124.304 119.914 0.060 0.000 2.304 77 V HA 0.331 4.458 4.120 0.011 0.000 0.278 77 V C 0.343 176.480 176.094 0.072 0.000 1.018 77 V CA -0.361 61.984 62.300 0.075 0.000 0.814 77 V CB 1.049 32.891 31.823 0.031 0.000 1.021 77 V HN 0.849 nan 8.190 nan 0.000 0.440 78 S N 4.391 120.166 115.700 0.124 0.000 2.681 78 S HA 0.177 4.653 4.470 0.011 0.000 0.313 78 S C 0.359 174.985 174.600 0.044 0.000 1.137 78 S CA -0.465 57.755 58.200 0.033 0.000 1.045 78 S CB -0.531 62.629 63.200 -0.068 0.000 1.208 78 S HN 0.775 nan 8.310 nan 0.000 0.523 79 N N 4.693 123.421 118.700 0.045 0.000 2.868 79 N HA 0.118 4.864 4.740 0.011 0.000 0.252 79 N C -0.963 174.643 175.510 0.160 0.000 1.130 79 N CA -0.332 52.779 53.050 0.103 0.000 1.026 79 N CB 0.262 38.792 38.487 0.072 0.000 1.335 79 N HN 0.474 nan 8.380 nan 0.000 0.516 80 D N 2.550 123.061 120.400 0.184 0.000 2.256 80 D HA 0.273 4.920 4.640 0.011 0.000 0.250 80 D C 0.450 176.887 176.300 0.228 0.000 1.093 80 D CA -0.008 54.072 54.000 0.134 0.000 0.882 80 D CB 1.496 42.307 40.800 0.018 0.000 1.185 80 D HN 0.537 nan 8.370 nan 0.000 0.437 81 I N -1.491 119.130 120.570 0.085 0.000 3.074 81 I HA 0.774 4.951 4.170 0.011 0.000 0.310 81 I C -1.411 174.809 176.117 0.172 0.000 1.153 81 I CA -1.069 60.246 61.300 0.026 0.000 0.993 81 I CB 2.806 40.494 38.000 -0.520 0.000 1.237 81 I HN 0.276 nan 8.210 nan 0.000 0.443 82 F N 2.426 122.478 119.950 0.171 0.000 2.688 82 F HA 0.714 5.247 4.527 0.011 0.000 0.308 82 F C -1.430 174.639 175.800 0.448 0.000 1.117 82 F CA -0.591 57.548 58.000 0.232 0.000 0.976 82 F CB 2.000 41.126 39.000 0.210 0.000 1.291 82 F HN 0.721 nan 8.300 nan 0.000 0.439 83 A N 6.192 128.714 122.820 -0.497 0.000 2.654 83 A HA 0.595 4.922 4.320 0.011 0.000 0.345 83 A C -2.764 174.450 177.584 -0.616 0.000 1.368 83 A CA -1.294 50.557 52.037 -0.309 0.000 0.895 83 A CB -0.518 18.364 19.000 -0.197 0.000 1.143 83 A HN 0.416 nan 8.150 nan 0.000 0.490 84 P HA 0.479 nan 4.420 nan 0.000 0.280 84 P C -0.609 176.670 177.300 -0.034 0.000 1.272 84 P CA -0.321 62.738 63.100 -0.069 0.000 0.819 84 P CB 1.432 33.264 31.700 0.220 0.000 1.122 85 E N -0.177 120.085 120.200 0.103 0.000 2.222 85 E HA 0.412 4.768 4.350 0.011 0.000 0.267 85 E C -0.864 175.811 176.600 0.125 0.000 0.963 85 E CA -0.669 55.801 56.400 0.117 0.000 0.837 85 E CB 1.087 30.863 29.700 0.127 0.000 1.183 85 E HN 0.324 nan 8.360 nan 0.000 0.403 86 F N 1.613 121.583 119.950 0.033 0.000 2.404 86 F HA 0.279 4.813 4.527 0.011 0.000 0.345 86 F C 0.378 176.096 175.800 -0.136 0.000 1.110 86 F CA 0.241 58.247 58.000 0.011 0.000 1.130 86 F CB 1.178 40.159 39.000 -0.032 0.000 1.129 86 F HN 0.267 nan 8.300 nan 0.000 0.500 87 Q N 3.706 123.412 119.800 -0.158 0.000 2.527 87 Q HA 0.317 4.663 4.340 0.011 0.000 0.280 87 Q C -2.724 173.028 176.000 -0.413 0.000 0.977 87 Q CA -2.068 53.488 55.803 -0.412 0.000 0.837 87 Q CB 2.778 31.071 28.738 -0.742 0.000 1.454 87 Q HN 0.218 nan 8.270 nan 0.000 0.387 88 P HA 0.018 nan 4.420 nan 0.000 0.269 88 P C 0.280 177.508 177.300 -0.120 0.000 1.209 88 P CA -0.115 62.923 63.100 -0.103 0.000 0.776 88 P CB 0.528 32.190 31.700 -0.063 0.000 0.876 89 I N 2.995 123.579 120.570 0.023 0.000 2.248 89 I HA -0.271 3.905 4.170 0.011 0.000 0.248 89 I C 1.437 177.613 176.117 0.098 0.000 1.107 89 I CA 1.928 63.304 61.300 0.126 0.000 1.373 89 I CB -0.626 37.428 38.000 0.089 0.000 1.055 89 I HN 0.393 nan 8.210 nan 0.000 0.418 90 D N -0.670 119.752 120.400 0.035 0.000 2.347 90 D HA -0.152 4.494 4.640 0.011 0.000 0.215 90 D C 1.453 177.766 176.300 0.022 0.000 0.976 90 D CA 0.513 54.533 54.000 0.033 0.000 0.884 90 D CB -0.260 40.550 40.800 0.018 0.000 0.915 90 D HN 0.326 nan 8.370 nan 0.000 0.526 91 K N -0.065 120.319 120.400 -0.026 0.000 2.356 91 K HA 0.069 4.396 4.320 0.011 0.000 0.195 91 K C 0.549 177.145 176.600 -0.008 0.000 1.037 91 K CA -0.170 56.088 56.287 -0.048 0.000 1.014 91 K CB -0.124 32.307 32.500 -0.114 0.000 0.815 91 K HN 0.313 nan 8.250 nan 0.000 0.507 92 Y N 0.805 121.124 120.300 0.030 0.000 2.357 92 Y HA 0.149 4.706 4.550 0.011 0.000 0.340 92 Y C 0.905 176.831 175.900 0.043 0.000 1.260 92 Y CA -0.739 57.386 58.100 0.041 0.000 1.425 92 Y CB 0.649 39.128 38.460 0.031 0.000 1.326 92 Y HN -0.053 nan 8.280 nan 0.000 0.580 93 A N 1.140 124.118 122.820 0.264 0.000 2.306 93 A HA 0.426 4.752 4.320 0.011 0.000 0.330 93 A C 0.625 178.293 177.584 0.140 0.000 1.146 93 A CA -0.712 51.419 52.037 0.156 0.000 0.827 93 A CB 0.842 19.918 19.000 0.127 0.000 1.178 93 A HN 0.696 nan 8.150 nan 0.000 0.490 94 V N 1.634 121.611 119.914 0.104 0.000 2.469 94 V HA -0.211 3.916 4.120 0.011 0.000 0.251 94 V C 3.005 179.155 176.094 0.094 0.000 1.064 94 V CA 2.909 65.268 62.300 0.098 0.000 1.066 94 V CB -1.421 30.447 31.823 0.075 0.000 0.667 94 V HN 1.074 nan 8.190 nan 0.000 0.461 95 E N -0.162 120.086 120.200 0.081 0.000 2.204 95 E HA -0.299 4.057 4.350 0.011 0.000 0.195 95 E C 1.761 178.416 176.600 0.091 0.000 0.990 95 E CA 1.488 57.928 56.400 0.068 0.000 0.821 95 E CB -0.566 29.174 29.700 0.066 0.000 0.750 95 E HN 0.723 nan 8.360 nan 0.000 0.477 96 D N -1.111 119.363 120.400 0.124 0.000 2.178 96 D HA -0.095 4.551 4.640 0.011 0.000 0.202 96 D C 1.651 178.010 176.300 0.098 0.000 0.974 96 D CA 1.137 55.232 54.000 0.158 0.000 0.841 96 D CB -0.233 40.677 40.800 0.184 0.000 0.953 96 D HN 0.545 nan 8.370 nan 0.000 0.478 97 Y N 1.854 122.071 120.300 -0.138 0.000 2.286 97 Y HA 0.031 4.588 4.550 0.011 0.000 0.293 97 Y C 2.158 177.943 175.900 -0.192 0.000 1.124 97 Y CA 0.888 58.863 58.100 -0.208 0.000 1.178 97 Y CB -0.066 38.283 38.460 -0.184 0.000 1.010 97 Y HN -0.189 nan 8.280 nan 0.000 0.536 98 R N -0.652 119.782 120.500 -0.109 0.000 2.096 98 R HA -0.136 4.210 4.340 0.011 0.000 0.235 98 R C 2.468 178.634 176.300 -0.223 0.000 1.127 98 R CA 1.215 57.193 56.100 -0.204 0.000 0.968 98 R CB -0.899 29.343 30.300 -0.097 0.000 0.861 98 R HN 0.454 nan 8.270 nan 0.000 0.440 99 G N 0.730 109.447 108.800 -0.138 0.000 2.402 99 G HA2 -0.235 3.731 3.960 0.011 0.000 0.216 99 G HA3 -0.235 3.731 3.960 0.011 0.000 0.216 99 G C 1.563 176.071 174.900 -0.654 0.000 1.162 99 G CA 0.749 45.766 45.100 -0.139 0.000 0.777 99 G HN 0.400 nan 8.290 nan 0.000 0.539 100 A N 0.178 122.414 122.820 -0.974 0.000 1.902 100 A HA 0.065 4.392 4.320 0.011 0.000 0.217 100 A C 2.595 179.723 177.584 -0.759 0.000 1.181 100 A CA 1.869 53.053 52.037 -1.421 0.000 0.623 100 A CB -0.660 17.929 19.000 -0.684 0.000 0.818 100 A HN 0.257 nan 8.150 nan 0.000 0.443 101 V N -0.006 119.560 119.914 -0.579 0.000 2.427 101 V HA -0.218 3.908 4.120 0.011 0.000 0.248 101 V C 2.580 178.461 176.094 -0.356 0.000 1.051 101 V CA 2.356 64.372 62.300 -0.473 0.000 1.048 101 V CB -0.681 30.807 31.823 -0.558 0.000 0.666 101 V HN 0.714 nan 8.190 nan 0.000 0.456 102 E N 1.043 121.049 120.200 -0.323 0.000 2.051 102 E HA -0.184 4.173 4.350 0.011 0.000 0.192 102 E C 2.118 178.606 176.600 -0.187 0.000 0.991 102 E CA 1.839 58.109 56.400 -0.215 0.000 0.799 102 E CB -0.477 29.130 29.700 -0.154 0.000 0.748 102 E HN 0.505 nan 8.360 nan 0.000 0.449 103 A N -0.184 122.503 122.820 -0.221 0.000 1.968 103 A HA 0.016 4.342 4.320 0.011 0.000 0.217 103 A C 2.066 179.563 177.584 -0.145 0.000 1.169 103 A CA 1.153 53.114 52.037 -0.126 0.000 0.638 103 A CB -0.261 18.740 19.000 0.002 0.000 0.812 103 A HN 0.322 nan 8.150 nan 0.000 0.446 104 L N -2.138 118.946 121.223 -0.232 0.000 2.590 104 L HA 0.141 4.488 4.340 0.011 0.000 0.227 104 L C 2.188 178.937 176.870 -0.203 0.000 1.099 104 L CA 0.334 55.051 54.840 -0.205 0.000 0.872 104 L CB 0.052 41.952 42.059 -0.265 0.000 1.088 104 L HN 0.381 nan 8.230 nan 0.000 0.479 105 Q N -0.758 118.918 119.800 -0.206 0.000 2.599 105 Q HA 0.147 4.493 4.340 0.011 0.000 0.229 105 Q C 2.078 178.002 176.000 -0.128 0.000 0.800 105 Q CA -0.056 55.647 55.803 -0.166 0.000 0.937 105 Q CB 0.672 29.304 28.738 -0.177 0.000 1.285 105 Q HN 0.177 nan 8.270 nan 0.000 0.600 106 I N 1.433 121.912 120.570 -0.153 0.000 2.226 106 I HA -0.205 3.971 4.170 0.011 0.000 0.245 106 I C 2.388 178.487 176.117 -0.030 0.000 1.100 106 I CA 1.342 62.578 61.300 -0.107 0.000 1.374 106 I CB -0.867 37.051 38.000 -0.138 0.000 1.057 106 I HN 0.165 nan 8.210 nan 0.000 0.413 107 R N 2.379 122.828 120.500 -0.086 0.000 2.082 107 R HA -0.111 4.235 4.340 0.011 0.000 0.234 107 R C -0.571 175.656 176.300 -0.122 0.000 1.136 107 R CA 1.947 57.992 56.100 -0.091 0.000 0.935 107 R CB -1.989 28.244 30.300 -0.112 0.000 0.842 107 R HN 0.213 nan 8.270 nan 0.000 0.430 108 P HA -0.153 nan 4.420 nan 0.000 0.217 108 P C 1.377 178.567 177.300 -0.185 0.000 1.150 108 P CA 1.112 63.960 63.100 -0.419 0.000 0.832 108 P CB -0.298 30.795 31.700 -1.012 0.000 0.787 109 F N 1.646 121.482 119.950 -0.189 0.000 2.102 109 F HA -0.117 4.418 4.527 0.013 0.000 0.298 109 F C 2.389 178.160 175.800 -0.047 0.000 1.105 109 F CA 1.782 59.747 58.000 -0.059 0.000 1.239 109 F CB -0.912 38.052 39.000 -0.060 0.000 0.991 109 F HN -0.088 nan 8.300 nan 0.000 0.474 110 A N 0.579 123.509 122.820 0.184 0.000 1.908 110 A HA -0.154 4.173 4.320 0.011 0.000 0.218 110 A C 2.298 179.860 177.584 -0.038 0.000 1.181 110 A CA 1.875 53.962 52.037 0.084 0.000 0.627 110 A CB -1.210 17.830 19.000 0.065 0.000 0.818 110 A HN 0.513 nan 8.150 nan 0.000 0.445 111 L N -0.641 120.548 121.223 -0.058 0.000 2.046 111 L HA -0.157 4.190 4.340 0.011 0.000 0.208 111 L C 2.526 179.358 176.870 -0.063 0.000 1.077 111 L CA 1.145 55.948 54.840 -0.062 0.000 0.747 111 L CB -0.462 41.556 42.059 -0.069 0.000 0.896 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 V N -0.025 119.846 119.914 -0.072 0.000 2.427 112 V HA -0.278 3.848 4.120 0.011 0.000 0.248 112 V C 2.285 178.268 176.094 -0.185 0.000 1.051 112 V CA 1.925 64.171 62.300 -0.091 0.000 1.048 112 V CB -0.839 30.950 31.823 -0.057 0.000 0.666 112 V HN 0.588 nan 8.190 nan 0.000 0.456 113 N N 0.854 119.384 118.700 -0.284 0.000 2.205 113 N HA -0.186 4.560 4.740 0.011 0.000 0.186 113 N C 1.695 177.120 175.510 -0.141 0.000 1.015 113 N CA 1.713 54.599 53.050 -0.274 0.000 0.862 113 N CB 0.059 38.372 38.487 -0.289 0.000 0.986 113 N HN 0.488 nan 8.380 nan 0.000 0.429 114 A N 0.034 122.794 122.820 -0.100 0.000 2.081 114 A HA 0.095 4.422 4.320 0.011 0.000 0.214 114 A C 2.000 179.547 177.584 -0.061 0.000 1.158 114 A CA 0.472 52.471 52.037 -0.064 0.000 0.724 114 A CB -0.001 18.973 19.000 -0.042 0.000 0.826 114 A HN 0.227 nan 8.150 nan 0.000 0.463 115 V N -1.288 118.585 119.914 -0.069 0.000 3.621 115 V HA 0.232 4.359 4.120 0.011 0.000 0.263 115 V C 2.403 178.448 176.094 -0.081 0.000 1.272 115 V CA 1.179 63.444 62.300 -0.058 0.000 1.080 115 V CB 0.090 31.891 31.823 -0.037 0.000 0.816 115 V HN 0.512 nan 8.190 nan 0.000 0.451 116 A N 0.860 123.614 122.820 -0.110 0.000 1.917 116 A HA -0.238 4.088 4.320 0.011 0.000 0.219 116 A C 2.533 180.019 177.584 -0.163 0.000 1.182 116 A CA 2.655 54.606 52.037 -0.143 0.000 0.633 116 A CB -0.943 17.954 19.000 -0.171 0.000 0.819 116 A HN 0.844 nan 8.150 nan 0.000 0.448 117 S N 0.715 116.329 115.700 -0.144 0.000 2.370 117 S HA -0.347 4.130 4.470 0.011 0.000 0.226 117 S C 2.115 176.641 174.600 -0.123 0.000 1.033 117 S CA 1.701 59.813 58.200 -0.146 0.000 1.011 117 S CB -0.874 62.262 63.200 -0.107 0.000 0.852 117 S HN 0.844 nan 8.310 nan 0.000 0.457 118 Q N 0.703 120.450 119.800 -0.088 0.000 2.119 118 Q HA -0.006 4.340 4.340 0.011 0.000 0.201 118 Q C 2.289 178.250 176.000 -0.066 0.000 0.972 118 Q CA 1.435 57.200 55.803 -0.063 0.000 0.847 118 Q CB -0.576 28.139 28.738 -0.039 0.000 0.903 118 Q HN 0.561 nan 8.270 nan 0.000 0.433 119 M N 0.674 120.225 119.600 -0.081 0.000 2.132 119 M HA -0.086 4.401 4.480 0.011 0.000 0.263 119 M C 2.027 178.272 176.300 -0.092 0.000 1.065 119 M CA 1.638 56.893 55.300 -0.075 0.000 1.122 119 M CB -0.086 32.464 32.600 -0.084 0.000 1.365 119 M HN 0.152 nan 8.290 nan 0.000 0.411 120 K N 0.283 120.575 120.400 -0.179 0.000 2.097 120 K HA -0.103 4.224 4.320 0.011 0.000 0.206 120 K C 1.980 178.509 176.600 -0.118 0.000 1.049 120 K CA 1.029 57.140 56.287 -0.293 0.000 0.933 120 K CB -0.080 32.003 32.500 -0.696 0.000 0.717 120 K HN 0.276 nan 8.250 nan 0.000 0.442 121 K N 0.636 120.978 120.400 -0.096 0.000 2.097 121 K HA -0.116 4.210 4.320 0.011 0.000 0.206 121 K C 2.057 178.659 176.600 0.004 0.000 1.049 121 K CA 1.238 57.505 56.287 -0.033 0.000 0.933 121 K CB -0.024 32.454 32.500 -0.038 0.000 0.717 121 K HN 0.165 nan 8.250 nan 0.000 0.442 122 R N 0.597 121.095 120.500 -0.004 0.000 2.200 122 R HA 0.059 4.406 4.340 0.011 0.000 0.208 122 R C 0.237 176.552 176.300 0.025 0.000 1.033 122 R CA 0.165 56.270 56.100 0.010 0.000 1.000 122 R CB 0.040 30.342 30.300 0.003 0.000 0.906 122 R HN 0.076 nan 8.270 nan 0.000 0.462 123 K N 1.243 121.668 120.400 0.042 0.000 3.162 123 K HA -0.144 4.183 4.320 0.011 0.000 0.268 123 K C -1.092 175.519 176.600 0.018 0.000 1.062 123 K CA 0.831 57.161 56.287 0.072 0.000 0.769 123 K CB -1.421 31.126 32.500 0.077 0.000 1.274 123 K HN 0.462 nan 8.250 nan 0.000 0.478 124 S N -1.586 114.108 115.700 -0.010 0.000 2.542 124 S HA 0.824 5.301 4.470 0.011 0.000 0.276 124 S C -0.312 174.251 174.600 -0.061 0.000 1.148 124 S CA -0.187 57.989 58.200 -0.040 0.000 0.886 124 S CB 2.676 65.874 63.200 -0.004 0.000 1.109 124 S HN 0.864 nan 8.310 nan 0.000 0.458 125 G N 1.248 109.973 108.800 -0.124 0.000 2.350 125 G HA2 0.462 4.428 3.960 0.011 0.000 0.305 125 G HA3 0.462 4.428 3.960 0.011 0.000 0.305 125 G C -2.236 172.513 174.900 -0.252 0.000 1.479 125 G CA -0.918 44.130 45.100 -0.088 0.000 0.949 125 G HN 1.037 nan 8.290 nan 0.000 0.651 126 H N -1.017 118.041 119.070 -0.021 0.000 2.771 126 H HA 0.703 5.264 4.556 0.009 0.000 0.361 126 H C -0.294 175.032 175.328 -0.004 0.000 1.108 126 H CA -0.503 55.548 56.048 0.005 0.000 1.201 126 H CB 1.975 31.774 29.762 0.063 0.000 1.681 126 H HN 0.527 nan 8.280 nan 0.000 0.534 127 I N 4.233 124.845 120.570 0.070 0.000 2.436 127 I HA 0.395 4.571 4.170 0.011 0.000 0.289 127 I C -0.737 175.413 176.117 0.054 0.000 1.010 127 I CA -0.472 60.840 61.300 0.020 0.000 1.098 127 I CB 1.635 39.569 38.000 -0.112 0.000 1.266 127 I HN 0.378 nan 8.210 nan 0.000 0.434 128 I N 6.030 126.682 120.570 0.137 0.000 2.499 128 I HA 0.404 4.580 4.170 0.011 0.000 0.288 128 I C -0.858 175.453 176.117 0.324 0.000 1.048 128 I CA -0.330 61.084 61.300 0.189 0.000 1.062 128 I CB 1.818 39.915 38.000 0.162 0.000 1.238 128 I HN 0.370 nan 8.210 nan 0.000 0.426 129 F N 5.783 125.786 119.950 0.087 0.000 2.443 129 F HA 0.500 5.033 4.527 0.010 0.000 0.335 129 F C 0.106 175.943 175.800 0.060 0.000 1.104 129 F CA -1.183 56.854 58.000 0.062 0.000 1.013 129 F CB 1.947 40.983 39.000 0.060 0.000 1.136 129 F HN 0.122 nan 8.300 nan 0.000 0.470 130 I N 3.450 124.155 120.570 0.226 0.000 2.307 130 I HA 0.141 4.317 4.170 0.011 0.000 0.289 130 I C 0.673 176.939 176.117 0.248 0.000 1.021 130 I CA -0.070 61.296 61.300 0.111 0.000 1.224 130 I CB 0.702 38.646 38.000 -0.093 0.000 1.376 130 I HN 0.690 nan 8.210 nan 0.000 0.470 131 T N 2.218 116.933 114.554 0.268 0.000 2.281 131 T HA 0.459 4.816 4.350 0.011 0.000 0.180 131 T C 0.452 175.387 174.700 0.393 0.000 0.683 131 T CA -0.354 61.923 62.100 0.295 0.000 1.735 131 T CB 1.143 70.146 68.868 0.225 0.000 3.036 131 T HN 0.462 nan 8.240 nan 0.000 0.399 132 S N -1.500 114.396 115.700 0.327 0.000 2.565 132 S HA 0.595 5.072 4.470 0.011 0.000 0.274 132 S C -0.121 174.729 174.600 0.417 0.000 1.144 132 S CA -0.140 58.273 58.200 0.355 0.000 0.849 132 S CB 1.079 64.433 63.200 0.258 0.000 1.103 132 S HN 1.054 nan 8.310 nan 0.000 0.455 133 A N 1.758 124.797 122.820 0.364 0.000 2.275 133 A HA 0.195 4.522 4.320 0.011 0.000 0.212 133 A C 1.831 179.527 177.584 0.188 0.000 1.201 133 A CA 1.204 53.491 52.037 0.417 0.000 0.843 133 A CB -1.039 18.157 19.000 0.327 0.000 0.873 133 A HN 1.262 nan 8.150 nan 0.000 0.492 134 T N -1.310 113.298 114.554 0.091 0.000 2.803 134 T HA -0.102 4.255 4.350 0.011 0.000 0.269 134 T C -0.408 174.318 174.700 0.043 0.000 1.052 134 T CA 1.579 63.660 62.100 -0.032 0.000 1.136 134 T CB -1.468 67.398 68.868 -0.003 0.000 0.864 134 T HN 0.336 nan 8.240 nan 0.000 0.467 135 P HA 0.051 nan 4.420 nan 0.000 0.220 135 P C 1.109 178.397 177.300 -0.019 0.000 1.148 135 P CA 0.467 63.616 63.100 0.082 0.000 0.803 135 P CB -0.251 31.557 31.700 0.180 0.000 0.782 136 F N 0.129 119.911 119.950 -0.280 0.000 2.259 136 F HA 0.215 4.748 4.527 0.011 0.000 0.298 136 F C 1.121 176.740 175.800 -0.302 0.000 1.088 136 F CA 1.167 58.876 58.000 -0.485 0.000 1.358 136 F CB -0.131 38.226 39.000 -1.073 0.000 1.040 136 F HN -0.185 nan 8.300 nan 0.000 0.505 137 G N 1.441 110.282 108.800 0.069 0.000 3.446 137 G HA2 0.374 4.340 3.960 0.011 0.000 0.314 137 G HA3 0.374 4.340 3.960 0.011 0.000 0.314 137 G C -3.003 171.869 174.900 -0.047 0.000 1.539 137 G CA -0.940 44.140 45.100 -0.034 0.000 0.848 137 G HN -0.102 nan 8.290 nan 0.000 0.488 138 P HA 0.106 nan 4.420 nan 0.000 0.268 138 P C -0.053 177.320 177.300 0.121 0.000 1.204 138 P CA -0.131 62.974 63.100 0.009 0.000 0.768 138 P CB 0.742 32.473 31.700 0.051 0.000 0.842 139 W N 3.331 124.782 121.300 0.251 0.000 2.359 139 W HA 0.255 4.922 4.660 0.011 0.000 0.344 139 W C 0.830 177.488 176.519 0.231 0.000 1.170 139 W CA -0.488 57.017 57.345 0.268 0.000 1.296 139 W CB 0.480 30.164 29.460 0.373 0.000 1.197 139 W HN 0.347 nan 8.180 nan 0.000 0.618 140 K N 0.621 121.282 120.400 0.435 0.000 2.202 140 K HA 0.163 4.490 4.320 0.011 0.000 0.264 140 K C 0.091 176.900 176.600 0.349 0.000 1.010 140 K CA -0.100 56.365 56.287 0.297 0.000 0.940 140 K CB 0.842 33.460 32.500 0.196 0.000 0.983 140 K HN 0.633 nan 8.250 nan 0.000 0.475 141 E N -0.255 120.107 120.200 0.270 0.000 2.694 141 E HA -0.183 4.174 4.350 0.011 0.000 0.272 141 E C -0.595 176.196 176.600 0.319 0.000 1.040 141 E CA 0.534 57.093 56.400 0.266 0.000 0.809 141 E CB -0.973 28.867 29.700 0.234 0.000 1.389 141 E HN 0.490 nan 8.360 nan 0.000 0.413 142 L N -0.326 121.064 121.223 0.279 0.000 3.165 142 L HA 0.190 4.537 4.340 0.011 0.000 0.327 142 L C 1.382 178.359 176.870 0.178 0.000 1.294 142 L CA 0.740 55.659 54.840 0.133 0.000 0.838 142 L CB 0.553 42.566 42.059 -0.076 0.000 1.274 142 L HN 0.158 nan 8.230 nan 0.000 0.590 143 S N -2.573 113.246 115.700 0.198 0.000 2.399 143 S HA -0.196 4.281 4.470 0.011 0.000 0.231 143 S C 1.794 176.332 174.600 -0.104 0.000 1.022 143 S CA 1.615 59.843 58.200 0.047 0.000 0.983 143 S CB -0.770 62.441 63.200 0.018 0.000 0.803 143 S HN 0.650 nan 8.310 nan 0.000 0.480 144 T N -0.621 113.806 114.554 -0.211 0.000 2.639 144 T HA -0.155 4.202 4.350 0.011 0.000 0.261 144 T C 1.686 176.448 174.700 0.104 0.000 1.053 144 T CA 1.204 63.197 62.100 -0.179 0.000 1.158 144 T CB -1.236 67.447 68.868 -0.310 0.000 0.863 144 T HN 0.420 nan 8.240 nan 0.000 0.413 145 Y N 2.524 122.824 120.300 0.001 0.000 2.128 145 Y HA -0.164 4.393 4.550 0.011 0.000 0.284 145 Y C 2.737 178.648 175.900 0.017 0.000 1.154 145 Y CA 2.214 60.331 58.100 0.028 0.000 1.149 145 Y CB -0.958 37.518 38.460 0.026 0.000 0.976 145 Y HN 0.265 nan 8.280 nan 0.000 0.505 146 T N -0.318 114.369 114.554 0.221 0.000 2.684 146 T HA -0.232 4.124 4.350 0.011 0.000 0.267 146 T C 2.121 176.848 174.700 0.045 0.000 1.036 146 T CA 2.119 64.300 62.100 0.135 0.000 1.148 146 T CB -0.733 68.224 68.868 0.148 0.000 0.863 146 T HN 0.602 nan 8.240 nan 0.000 0.436 147 S N 1.967 117.703 115.700 0.059 0.000 2.383 147 S HA 0.071 4.548 4.470 0.011 0.000 0.227 147 S C 2.427 177.059 174.600 0.055 0.000 1.026 147 S CA 0.840 59.084 58.200 0.073 0.000 0.981 147 S CB -0.609 62.653 63.200 0.103 0.000 0.818 147 S HN 0.505 nan 8.310 nan 0.000 0.472 148 A N 2.560 125.392 122.820 0.020 0.000 1.930 148 A HA 0.005 4.331 4.320 0.011 0.000 0.217 148 A C 2.358 179.864 177.584 -0.131 0.000 1.175 148 A CA 1.012 52.988 52.037 -0.101 0.000 0.627 148 A CB -0.489 18.383 19.000 -0.213 0.000 0.815 148 A HN 0.366 nan 8.150 nan 0.000 0.443 149 R N -0.253 120.139 120.500 -0.180 0.000 2.115 149 R HA -0.032 4.314 4.340 0.011 0.000 0.230 149 R C 2.338 178.650 176.300 0.020 0.000 1.111 149 R CA 1.317 57.339 56.100 -0.129 0.000 0.976 149 R CB -1.132 29.051 30.300 -0.195 0.000 0.870 149 R HN 0.535 nan 8.270 nan 0.000 0.445 150 A N 0.435 123.281 122.820 0.043 0.000 1.930 150 A HA -0.040 4.287 4.320 0.011 0.000 0.217 150 A C 2.399 180.030 177.584 0.078 0.000 1.175 150 A CA 1.700 53.795 52.037 0.096 0.000 0.627 150 A CB -0.925 18.126 19.000 0.084 0.000 0.815 150 A HN 0.399 nan 8.150 nan 0.000 0.443 151 G N -0.434 108.388 108.800 0.037 0.000 2.418 151 G HA2 0.003 3.969 3.960 0.011 0.000 0.217 151 G HA3 0.003 3.969 3.960 0.011 0.000 0.217 151 G C 1.726 176.662 174.900 0.061 0.000 1.158 151 G CA 1.392 46.509 45.100 0.027 0.000 0.771 151 G HN 0.777 nan 8.290 nan 0.000 0.545 152 A N -0.084 122.769 122.820 0.054 0.000 1.933 152 A HA -0.051 4.276 4.320 0.011 0.000 0.218 152 A C 2.584 180.317 177.584 0.249 0.000 1.175 152 A CA 1.739 53.849 52.037 0.123 0.000 0.628 152 A CB -0.947 18.077 19.000 0.039 0.000 0.814 152 A HN 0.419 nan 8.150 nan 0.000 0.444 153 C N -1.195 118.212 119.300 0.177 0.000 2.432 153 C HA -0.084 4.382 4.460 0.011 0.000 0.277 153 C C 3.028 178.081 174.990 0.106 0.000 1.249 153 C CA 1.611 60.719 59.018 0.150 0.000 1.725 153 C CB -1.458 26.372 27.740 0.151 0.000 2.028 153 C HN 0.633 nan 8.230 nan 0.000 0.477 154 T N 1.061 115.676 114.554 0.102 0.000 2.867 154 T HA -0.107 4.249 4.350 0.011 0.000 0.268 154 T C 1.771 176.515 174.700 0.074 0.000 1.057 154 T CA 0.792 62.934 62.100 0.069 0.000 1.136 154 T CB -0.290 68.616 68.868 0.063 0.000 0.874 154 T HN 0.463 nan 8.240 nan 0.000 0.466 155 L N 0.677 121.982 121.223 0.137 0.000 2.046 155 L HA -0.143 4.203 4.340 0.011 0.000 0.208 155 L C 2.814 179.752 176.870 0.113 0.000 1.077 155 L CA 1.656 56.611 54.840 0.191 0.000 0.747 155 L CB -0.676 41.586 42.059 0.338 0.000 0.896 155 L HN 0.289 nan 8.230 nan 0.000 0.432 156 A N -0.080 122.770 122.820 0.050 0.000 1.877 156 A HA -0.291 4.036 4.320 0.011 0.000 0.216 156 A C 2.099 179.559 177.584 -0.206 0.000 1.186 156 A CA 2.012 53.871 52.037 -0.297 0.000 0.620 156 A CB -0.960 17.823 19.000 -0.361 0.000 0.822 156 A HN 0.622 nan 8.150 nan 0.000 0.443 157 N N 0.353 118.987 118.700 -0.111 0.000 2.120 157 N HA -0.153 4.593 4.740 0.011 0.000 0.188 157 N C 1.935 177.391 175.510 -0.090 0.000 1.024 157 N CA 1.564 54.550 53.050 -0.107 0.000 0.852 157 N CB -0.231 38.218 38.487 -0.064 0.000 1.003 157 N HN 0.372 nan 8.380 nan 0.000 0.424 158 A N 1.584 124.376 122.820 -0.047 0.000 1.902 158 A HA -0.056 4.271 4.320 0.011 0.000 0.217 158 A C 2.446 179.998 177.584 -0.054 0.000 1.181 158 A CA 0.801 52.820 52.037 -0.031 0.000 0.623 158 A CB -0.704 18.303 19.000 0.012 0.000 0.818 158 A HN 0.333 nan 8.150 nan 0.000 0.443 159 L N 0.557 121.735 121.223 -0.075 0.000 2.083 159 L HA -0.197 4.149 4.340 0.011 0.000 0.209 159 L C 3.015 179.801 176.870 -0.140 0.000 1.083 159 L CA 1.526 56.303 54.840 -0.105 0.000 0.752 159 L CB -0.525 41.448 42.059 -0.144 0.000 0.899 159 L HN 0.638 nan 8.230 nan 0.000 0.433 160 S N -0.438 115.152 115.700 -0.184 0.000 2.400 160 S HA -0.184 4.292 4.470 0.011 0.000 0.232 160 S C 1.963 176.474 174.600 -0.149 0.000 1.025 160 S CA 0.783 58.858 58.200 -0.210 0.000 0.993 160 S CB -0.240 62.807 63.200 -0.255 0.000 0.808 160 S HN 0.305 nan 8.310 nan 0.000 0.478 161 K N 1.947 122.280 120.400 -0.111 0.000 2.097 161 K HA -0.106 4.220 4.320 0.011 0.000 0.206 161 K C 2.347 178.911 176.600 -0.060 0.000 1.049 161 K CA 1.828 58.065 56.287 -0.083 0.000 0.933 161 K CB -0.466 31.997 32.500 -0.061 0.000 0.717 161 K HN 0.945 nan 8.250 nan 0.000 0.442 162 E N 0.498 120.674 120.200 -0.040 0.000 2.140 162 E HA -0.003 4.354 4.350 0.011 0.000 0.191 162 E C 2.020 178.656 176.600 0.060 0.000 0.973 162 E CA 0.227 56.631 56.400 0.007 0.000 0.829 162 E CB -0.333 29.377 29.700 0.017 0.000 0.781 162 E HN 0.098 nan 8.360 nan 0.000 0.466 163 L N 1.285 122.514 121.223 0.010 0.000 2.395 163 L HA 0.119 4.466 4.340 0.011 0.000 0.218 163 L C 2.492 179.373 176.870 0.018 0.000 1.130 163 L CA 0.644 55.514 54.840 0.049 0.000 0.826 163 L CB -0.354 41.666 42.059 -0.066 0.000 0.941 163 L HN 0.330 nan 8.230 nan 0.000 0.451 164 G N 0.039 108.802 108.800 -0.062 0.000 2.450 164 G HA2 -0.301 3.665 3.960 0.011 0.000 0.220 164 G HA3 -0.301 3.665 3.960 0.011 0.000 0.220 164 G C 1.424 176.265 174.900 -0.098 0.000 1.130 164 G CA 0.671 45.713 45.100 -0.097 0.000 0.760 164 G HN 0.472 nan 8.290 nan 0.000 0.557 165 E N -0.587 119.531 120.200 -0.136 0.000 2.265 165 E HA -0.120 4.237 4.350 0.011 0.000 0.196 165 E C 0.974 177.306 176.600 -0.445 0.000 0.996 165 E CA 0.595 56.812 56.400 -0.305 0.000 0.832 165 E CB -0.126 29.321 29.700 -0.422 0.000 0.756 165 E HN 0.638 nan 8.360 nan 0.000 0.491 166 Y N -0.123 120.132 120.300 -0.074 0.000 2.571 166 Y HA 0.215 4.770 4.550 0.008 0.000 0.275 166 Y C 0.399 176.247 175.900 -0.086 0.000 1.179 166 Y CA 0.052 58.108 58.100 -0.072 0.000 1.242 166 Y CB 0.170 38.584 38.460 -0.076 0.000 1.126 166 Y HN 0.012 nan 8.280 nan 0.000 0.524 167 N N 1.001 119.693 118.700 -0.014 0.000 2.754 167 N HA -0.221 4.525 4.740 0.011 0.000 0.248 167 N C -1.178 174.267 175.510 -0.108 0.000 1.093 167 N CA 0.451 53.470 53.050 -0.051 0.000 0.699 167 N CB -1.387 37.079 38.487 -0.034 0.000 1.016 167 N HN 0.430 nan 8.380 nan 0.000 0.552 168 I N 0.445 120.946 120.570 -0.115 0.000 2.359 168 I HA 0.355 4.532 4.170 0.011 0.000 0.284 168 I C -2.163 173.793 176.117 -0.268 0.000 1.018 168 I CA -1.904 59.274 61.300 -0.204 0.000 1.173 168 I CB 1.604 39.524 38.000 -0.134 0.000 1.326 168 I HN -0.061 nan 8.210 nan 0.000 0.462 169 P HA 0.227 nan 4.420 nan 0.000 0.275 169 P C -0.925 175.996 177.300 -0.631 0.000 1.228 169 P CA -0.240 62.570 63.100 -0.483 0.000 0.786 169 P CB 1.178 32.691 31.700 -0.312 0.000 0.927 170 V N 3.791 123.192 119.914 -0.855 0.000 2.577 170 V HA 0.522 4.649 4.120 0.011 0.000 0.303 170 V C -0.545 175.046 176.094 -0.838 0.000 1.042 170 V CA -0.304 61.577 62.300 -0.698 0.000 0.872 170 V CB 0.919 32.452 31.823 -0.484 0.000 0.998 170 V HN 0.388 nan 8.190 nan 0.000 0.423 171 F N 1.827 121.694 119.950 -0.138 0.000 2.620 171 F HA 0.920 5.452 4.527 0.009 0.000 0.320 171 F C 0.242 175.994 175.800 -0.079 0.000 1.069 171 F CA -0.997 56.987 58.000 -0.027 0.000 0.953 171 F CB 2.132 41.248 39.000 0.192 0.000 1.322 171 F HN 0.558 nan 8.300 nan 0.000 0.479 172 A N 1.715 124.672 122.820 0.227 0.000 2.359 172 A HA 0.829 5.155 4.320 0.011 0.000 0.303 172 A C -1.273 176.435 177.584 0.208 0.000 1.066 172 A CA -0.506 51.629 52.037 0.164 0.000 0.730 172 A CB 0.781 19.825 19.000 0.073 0.000 1.211 172 A HN 0.716 nan 8.150 nan 0.000 0.439 173 I N 2.609 123.284 120.570 0.175 0.000 2.354 173 I HA 0.434 4.610 4.170 0.011 0.000 0.286 173 I C 0.712 176.896 176.117 0.113 0.000 1.007 173 I CA -0.393 60.982 61.300 0.126 0.000 1.167 173 I CB 1.999 40.007 38.000 0.014 0.000 1.320 173 I HN 0.743 nan 8.210 nan 0.000 0.458 174 G N 7.611 116.483 108.800 0.120 0.000 2.504 174 G HA2 0.619 4.585 3.960 0.011 0.000 0.326 174 G HA3 0.619 4.585 3.960 0.011 0.000 0.326 174 G C -2.961 172.128 174.900 0.314 0.000 1.073 174 G CA -1.161 44.098 45.100 0.264 0.000 1.030 174 G HN 0.260 nan 8.290 nan 0.000 0.448 175 P HA 0.437 nan 4.420 nan 0.000 0.283 175 P C -0.750 176.672 177.300 0.204 0.000 1.278 175 P CA -1.066 62.168 63.100 0.223 0.000 0.834 175 P CB 1.817 33.616 31.700 0.165 0.000 1.150 176 N N -0.803 117.938 118.700 0.069 0.000 2.636 176 N HA 0.215 4.961 4.740 0.011 0.000 0.261 176 N C -1.221 174.138 175.510 -0.252 0.000 1.195 176 N CA -0.464 52.484 53.050 -0.171 0.000 0.902 176 N CB 0.453 38.641 38.487 -0.497 0.000 1.627 176 N HN 0.416 nan 8.380 nan 0.000 0.491 177 Y N -0.889 119.001 120.300 -0.683 0.000 3.825 177 Y HA -0.260 4.296 4.550 0.011 0.000 0.221 177 Y C 0.035 175.616 175.900 -0.531 0.000 1.195 177 Y CA 0.180 57.584 58.100 -1.160 0.000 1.699 177 Y CB -1.168 36.910 38.460 -0.637 0.000 1.531 177 Y HN 0.423 nan 8.280 nan 0.000 0.640 178 L N 1.349 122.487 121.223 -0.141 0.000 2.283 178 L HA 0.297 4.644 4.340 0.011 0.000 0.287 178 L C 0.748 177.774 176.870 0.261 0.000 1.073 178 L CA -0.426 54.489 54.840 0.126 0.000 0.822 178 L CB 0.296 42.489 42.059 0.223 0.000 1.186 178 L HN 0.281 nan 8.230 nan 0.000 0.436 179 H N 3.173 122.318 119.070 0.125 0.000 3.125 179 H HA 0.006 4.568 4.556 0.011 0.000 0.310 179 H C 0.390 175.844 175.328 0.211 0.000 0.980 179 H CA 0.596 56.753 56.048 0.183 0.000 1.422 179 H CB 0.943 30.791 29.762 0.145 0.000 1.432 179 H HN 0.878 nan 8.280 nan 0.000 0.577 180 S N 2.660 118.451 115.700 0.151 0.000 2.593 180 S HA 0.122 4.599 4.470 0.011 0.000 0.236 180 S C 0.569 175.106 174.600 -0.105 0.000 0.991 180 S CA -0.012 58.223 58.200 0.059 0.000 0.963 180 S CB 0.465 63.792 63.200 0.212 0.000 0.865 180 S HN 0.935 nan 8.310 nan 0.000 0.488 181 E N 1.418 121.343 120.200 -0.458 0.000 3.221 181 E HA -0.278 4.078 4.350 0.011 0.000 0.410 181 E C -0.195 176.426 176.600 0.036 0.000 1.531 181 E CA 1.807 58.050 56.400 -0.262 0.000 1.285 181 E CB -1.466 28.100 29.700 -0.222 0.000 1.542 181 E HN 0.416 nan 8.360 nan 0.000 0.482 182 D N 0.357 120.782 120.400 0.042 0.000 2.347 182 D HA 0.045 4.692 4.640 0.011 0.000 0.213 182 D C 0.558 176.914 176.300 0.094 0.000 0.985 182 D CA 0.573 54.619 54.000 0.077 0.000 0.879 182 D CB 0.100 40.944 40.800 0.072 0.000 0.919 182 D HN 0.056 nan 8.370 nan 0.000 0.526 183 S N 1.445 117.210 115.700 0.109 0.000 2.565 183 S HA 0.163 4.640 4.470 0.011 0.000 0.274 183 S C -1.696 172.970 174.600 0.110 0.000 1.309 183 S CA -1.313 57.008 58.200 0.202 0.000 1.043 183 S CB 1.569 64.948 63.200 0.297 0.000 0.939 183 S HN -0.104 nan 8.310 nan 0.000 0.504 184 P HA 0.064 nan 4.420 nan 0.000 0.245 184 P C -0.765 176.261 177.300 -0.456 0.000 1.212 184 P CA 0.402 63.360 63.100 -0.235 0.000 0.774 184 P CB -0.131 31.342 31.700 -0.378 0.000 0.999 185 Y N -0.225 119.849 120.300 -0.377 0.000 2.593 185 Y HA 0.354 4.911 4.550 0.012 0.000 0.331 185 Y C 0.656 176.212 175.900 -0.573 0.000 0.986 185 Y CA -0.567 56.874 58.100 -1.098 0.000 1.262 185 Y CB 0.139 37.807 38.460 -1.319 0.000 1.098 185 Y HN -0.217 nan 8.280 nan 0.000 0.506 186 F N -0.041 119.989 119.950 0.132 0.000 2.915 186 F HA 0.286 4.819 4.527 0.010 0.000 0.347 186 F C -0.652 174.848 175.800 -0.500 0.000 1.104 186 F CA -0.679 57.202 58.000 -0.198 0.000 1.126 186 F CB 0.485 39.294 39.000 -0.318 0.000 1.145 186 F HN 0.290 nan 8.300 nan 0.000 0.541 187 Y N 2.329 122.689 120.300 0.100 0.000 2.535 187 Y HA 0.329 4.885 4.550 0.010 0.000 0.351 187 Y C -2.551 173.521 175.900 0.286 0.000 1.050 187 Y CA -3.057 55.000 58.100 -0.072 0.000 1.168 187 Y CB 0.278 38.565 38.460 -0.288 0.000 1.116 187 Y HN -0.178 nan 8.280 nan 0.000 0.654 188 P HA 0.019 nan 4.420 nan 0.000 0.269 188 P C 0.763 178.364 177.300 0.501 0.000 1.215 188 P CA 0.201 63.535 63.100 0.389 0.000 0.780 188 P CB 1.734 33.572 31.700 0.230 0.000 0.898 189 T N -0.045 114.790 114.554 0.467 0.000 2.653 189 T HA -0.149 4.208 4.350 0.011 0.000 0.268 189 T C 0.663 175.493 174.700 0.216 0.000 1.035 189 T CA 1.588 63.927 62.100 0.398 0.000 1.154 189 T CB -0.353 68.725 68.868 0.350 0.000 0.862 189 T HN 0.512 nan 8.240 nan 0.000 0.441 190 E N 1.601 121.890 120.200 0.147 0.000 2.115 190 E HA 0.202 4.558 4.350 0.011 0.000 0.282 190 E C -1.856 174.722 176.600 -0.036 0.000 0.987 190 E CA -2.253 54.158 56.400 0.019 0.000 0.797 190 E CB 1.482 31.184 29.700 0.004 0.000 1.086 190 E HN 0.276 nan 8.360 nan 0.000 0.397 191 P HA 0.114 nan 4.420 nan 0.000 0.282 191 P C 0.503 177.565 177.300 -0.396 0.000 1.373 191 P CA -0.095 62.748 63.100 -0.429 0.000 1.001 191 P CB 0.127 31.352 31.700 -0.790 0.000 1.489 192 W N 1.814 123.108 121.300 -0.009 0.000 2.421 192 W HA 0.012 4.678 4.660 0.011 0.000 0.270 192 W C 1.848 178.434 176.519 0.113 0.000 1.233 192 W CA 0.874 58.312 57.345 0.154 0.000 1.226 192 W CB -0.340 29.309 29.460 0.314 0.000 1.121 192 W HN 0.005 nan 8.180 nan 0.000 0.579 193 K N -1.262 119.257 120.400 0.199 0.000 2.402 193 K HA 0.126 4.452 4.320 0.011 0.000 0.203 193 K C 1.563 178.198 176.600 0.060 0.000 1.077 193 K CA 1.107 57.455 56.287 0.102 0.000 1.051 193 K CB 0.489 32.995 32.500 0.009 0.000 0.907 193 K HN 0.095 nan 8.250 nan 0.000 0.554 194 T N -2.705 111.867 114.554 0.031 0.000 2.959 194 T HA 0.081 4.438 4.350 0.011 0.000 0.254 194 T C 0.457 175.149 174.700 -0.014 0.000 1.003 194 T CA -0.298 61.804 62.100 0.005 0.000 0.950 194 T CB 0.014 68.879 68.868 -0.005 0.000 1.090 194 T HN -0.041 nan 8.240 nan 0.000 0.503 195 N N 1.883 120.559 118.700 -0.040 0.000 2.419 195 N HA 0.264 5.011 4.740 0.011 0.000 0.277 195 N C -2.202 173.345 175.510 0.061 0.000 1.006 195 N CA -2.020 51.023 53.050 -0.013 0.000 0.923 195 N CB 2.325 40.771 38.487 -0.068 0.000 1.140 195 N HN -0.154 nan 8.380 nan 0.000 0.488 196 P HA -0.173 nan 4.420 nan 0.000 0.214 196 P C 0.521 177.853 177.300 0.053 0.000 1.169 196 P CA 1.544 64.672 63.100 0.047 0.000 0.908 196 P CB 0.319 32.034 31.700 0.025 0.000 0.791 197 E N -1.889 118.328 120.200 0.028 0.000 2.118 197 E HA -0.218 4.139 4.350 0.011 0.000 0.195 197 E C 1.940 178.493 176.600 -0.078 0.000 0.992 197 E CA 1.430 57.803 56.400 -0.047 0.000 0.804 197 E CB -0.859 28.758 29.700 -0.139 0.000 0.741 197 E HN 0.494 nan 8.360 nan 0.000 0.458 198 H N -1.047 117.972 119.070 -0.085 0.000 2.363 198 H HA 0.004 4.566 4.556 0.011 0.000 0.301 198 H C 2.024 177.473 175.328 0.202 0.000 1.074 198 H CA 1.218 57.216 56.048 -0.083 0.000 1.354 198 H CB -0.285 29.180 29.762 -0.495 0.000 1.397 198 H HN -0.030 nan 8.280 nan 0.000 0.516 199 V N 0.776 120.839 119.914 0.248 0.000 2.332 199 V HA -0.282 3.845 4.120 0.011 0.000 0.248 199 V C 2.526 178.719 176.094 0.166 0.000 1.055 199 V CA 1.775 64.201 62.300 0.210 0.000 1.038 199 V CB -0.976 30.923 31.823 0.126 0.000 0.651 199 V HN 0.590 nan 8.190 nan 0.000 0.450 200 A N -0.620 122.278 122.820 0.130 0.000 1.969 200 A HA -0.259 4.068 4.320 0.011 0.000 0.218 200 A C 2.082 179.733 177.584 0.112 0.000 1.169 200 A CA 2.028 54.120 52.037 0.092 0.000 0.635 200 A CB -0.765 18.273 19.000 0.063 0.000 0.810 200 A HN 0.766 nan 8.150 nan 0.000 0.445 201 H N -0.112 119.012 119.070 0.090 0.000 2.321 201 H HA -0.082 4.480 4.556 0.011 0.000 0.300 201 H C 1.745 177.133 175.328 0.100 0.000 1.087 201 H CA 2.150 58.270 56.048 0.119 0.000 1.319 201 H CB -0.260 29.622 29.762 0.199 0.000 1.379 201 H HN 0.105 nan 8.280 nan 0.000 0.501 202 V N 0.565 120.534 119.914 0.091 0.000 2.407 202 V HA -0.208 3.918 4.120 0.011 0.000 0.248 202 V C 2.436 178.426 176.094 -0.173 0.000 1.055 202 V CA 2.110 64.326 62.300 -0.139 0.000 1.049 202 V CB -0.534 31.353 31.823 0.107 0.000 0.662 202 V HN 0.297 nan 8.190 nan 0.000 0.455 203 K N 0.514 120.881 120.400 -0.054 0.000 2.097 203 K HA -0.170 4.156 4.320 0.011 0.000 0.206 203 K C 2.180 178.734 176.600 -0.077 0.000 1.049 203 K CA 1.490 57.749 56.287 -0.046 0.000 0.933 203 K CB -0.220 32.279 32.500 -0.001 0.000 0.717 203 K HN 0.454 nan 8.250 nan 0.000 0.442 204 K N -0.027 120.314 120.400 -0.099 0.000 2.076 204 K HA -0.053 4.274 4.320 0.011 0.000 0.204 204 K C 1.587 178.112 176.600 -0.125 0.000 1.051 204 K CA 1.321 57.554 56.287 -0.090 0.000 0.949 204 K CB 0.219 32.687 32.500 -0.054 0.000 0.726 204 K HN 0.116 nan 8.250 nan 0.000 0.443 205 V N -0.454 119.316 119.914 -0.241 0.000 3.406 205 V HA 0.077 4.203 4.120 0.011 0.000 0.263 205 V C 0.658 176.685 176.094 -0.112 0.000 1.172 205 V CA 0.501 62.698 62.300 -0.172 0.000 1.140 205 V CB -0.583 31.114 31.823 -0.211 0.000 0.784 205 V HN 0.338 nan 8.190 nan 0.000 0.467 206 T N -3.230 111.219 114.554 -0.174 0.000 2.888 206 T HA 0.806 5.162 4.350 0.011 0.000 0.284 206 T C 1.013 175.678 174.700 -0.058 0.000 1.017 206 T CA 0.013 62.058 62.100 -0.091 0.000 1.022 206 T CB 1.952 70.735 68.868 -0.141 0.000 1.013 206 T HN 0.376 nan 8.240 nan 0.000 0.465 207 A N 1.972 124.775 122.820 -0.028 0.000 1.898 207 A HA 0.138 4.464 4.320 0.011 0.000 0.216 207 A C 2.082 179.652 177.584 -0.024 0.000 1.181 207 A CA 0.926 52.947 52.037 -0.028 0.000 0.620 207 A CB -0.874 18.114 19.000 -0.021 0.000 0.819 207 A HN 0.850 nan 8.150 nan 0.000 0.442 208 L N -0.823 120.390 121.223 -0.018 0.000 2.552 208 L HA -0.044 4.302 4.340 0.011 0.000 0.227 208 L C 0.275 177.133 176.870 -0.019 0.000 1.146 208 L CA 0.298 55.130 54.840 -0.013 0.000 0.858 208 L CB -0.447 41.610 42.059 -0.004 0.000 0.969 208 L HN 0.508 nan 8.230 nan 0.000 0.451 209 Q N 0.920 120.699 119.800 -0.035 0.000 2.451 209 Q HA -0.226 4.120 4.340 0.011 0.000 0.305 209 Q C -0.164 175.822 176.000 -0.023 0.000 1.345 209 Q CA 0.637 56.416 55.803 -0.039 0.000 0.854 209 Q CB -1.485 27.238 28.738 -0.025 0.000 1.162 209 Q HN 0.714 nan 8.270 nan 0.000 0.440 210 R N -2.046 118.438 120.500 -0.028 0.000 2.741 210 R HA 0.647 4.993 4.340 0.011 0.000 0.276 210 R C -1.324 174.973 176.300 -0.004 0.000 1.028 210 R CA -1.203 54.896 56.100 -0.002 0.000 0.865 210 R CB 0.740 31.045 30.300 0.007 0.000 1.268 210 R HN 0.024 nan 8.270 nan 0.000 0.475 211 L N 0.883 122.119 121.223 0.022 0.000 2.439 211 L HA 0.469 4.815 4.340 0.011 0.000 0.261 211 L C 1.011 177.910 176.870 0.048 0.000 1.153 211 L CA -0.241 54.618 54.840 0.032 0.000 0.808 211 L CB 0.995 43.087 42.059 0.055 0.000 1.126 211 L HN 0.889 nan 8.230 nan 0.000 0.460 212 G N 0.019 108.855 108.800 0.060 0.000 2.476 212 G HA2 0.437 4.404 3.960 0.011 0.000 0.269 212 G HA3 0.437 4.404 3.960 0.011 0.000 0.269 212 G C -0.164 174.806 174.900 0.115 0.000 1.195 212 G CA -0.262 44.880 45.100 0.070 0.000 0.843 212 G HN 0.618 nan 8.290 nan 0.000 0.545 213 T N -0.860 113.752 114.554 0.097 0.000 2.929 213 T HA 0.297 4.653 4.350 0.011 0.000 0.284 213 T C 1.026 175.777 174.700 0.085 0.000 1.014 213 T CA -0.681 61.495 62.100 0.127 0.000 1.051 213 T CB 1.917 70.845 68.868 0.099 0.000 1.028 213 T HN 0.352 nan 8.240 nan 0.000 0.485 214 Q N 1.069 120.917 119.800 0.081 0.000 2.170 214 Q HA -0.106 4.241 4.340 0.011 0.000 0.203 214 Q C 2.799 178.808 176.000 0.016 0.000 0.976 214 Q CA 2.260 58.082 55.803 0.032 0.000 0.858 214 Q CB -0.865 27.880 28.738 0.011 0.000 0.907 214 Q HN 0.960 nan 8.270 nan 0.000 0.433 215 K N 1.477 121.894 120.400 0.028 0.000 2.032 215 K HA -0.207 4.119 4.320 0.011 0.000 0.209 215 K C 1.795 178.392 176.600 -0.006 0.000 1.048 215 K CA 1.738 58.032 56.287 0.013 0.000 0.927 215 K CB -0.792 31.722 32.500 0.023 0.000 0.712 215 K HN 0.447 nan 8.250 nan 0.000 0.441 216 E N 0.222 120.421 120.200 -0.002 0.000 2.085 216 E HA -0.113 4.243 4.350 0.011 0.000 0.194 216 E C 2.105 178.677 176.600 -0.047 0.000 0.994 216 E CA 1.045 57.430 56.400 -0.024 0.000 0.801 216 E CB -0.122 29.572 29.700 -0.010 0.000 0.743 216 E HN 0.364 nan 8.360 nan 0.000 0.453 217 L N 0.770 121.969 121.223 -0.039 0.000 2.046 217 L HA -0.083 4.263 4.340 0.011 0.000 0.208 217 L C 2.189 179.013 176.870 -0.077 0.000 1.077 217 L CA 2.113 56.911 54.840 -0.069 0.000 0.747 217 L CB -1.186 40.833 42.059 -0.068 0.000 0.896 217 L HN 0.176 nan 8.230 nan 0.000 0.432 218 G N -0.505 108.264 108.800 -0.051 0.000 2.418 218 G HA2 -0.245 3.722 3.960 0.011 0.000 0.217 218 G HA3 -0.245 3.722 3.960 0.011 0.000 0.217 218 G C 1.383 176.257 174.900 -0.042 0.000 1.158 218 G CA 0.319 45.394 45.100 -0.042 0.000 0.771 218 G HN 0.387 nan 8.290 nan 0.000 0.545 219 E N 0.063 120.236 120.200 -0.045 0.000 2.077 219 E HA -0.109 4.247 4.350 0.011 0.000 0.193 219 E C 2.489 179.057 176.600 -0.053 0.000 0.989 219 E CA 0.698 57.073 56.400 -0.043 0.000 0.800 219 E CB -0.415 29.249 29.700 -0.060 0.000 0.746 219 E HN 0.392 nan 8.360 nan 0.000 0.452 220 L N 0.678 121.834 121.223 -0.112 0.000 2.027 220 L HA -0.130 4.217 4.340 0.011 0.000 0.206 220 L C 2.333 179.101 176.870 -0.171 0.000 1.074 220 L CA 1.274 56.007 54.840 -0.178 0.000 0.745 220 L CB -0.567 41.322 42.059 -0.283 0.000 0.898 220 L HN -0.111 nan 8.230 nan 0.000 0.433 221 V N 0.183 120.007 119.914 -0.151 0.000 2.287 221 V HA -0.308 3.819 4.120 0.011 0.000 0.248 221 V C 2.803 178.833 176.094 -0.108 0.000 1.053 221 V CA 1.735 63.951 62.300 -0.140 0.000 1.027 221 V CB -1.387 30.380 31.823 -0.093 0.000 0.646 221 V HN 0.615 nan 8.190 nan 0.000 0.447 222 A N -0.643 122.150 122.820 -0.045 0.000 1.898 222 A HA -0.220 4.106 4.320 0.011 0.000 0.216 222 A C 2.103 179.680 177.584 -0.012 0.000 1.181 222 A CA 1.911 53.948 52.037 -0.001 0.000 0.620 222 A CB -0.686 18.335 19.000 0.034 0.000 0.819 222 A HN 0.526 nan 8.150 nan 0.000 0.442 223 F N 0.760 120.619 119.950 -0.152 0.000 2.102 223 F HA -0.149 4.386 4.527 0.013 0.000 0.298 223 F C 1.904 177.574 175.800 -0.217 0.000 1.105 223 F CA 1.779 59.682 58.000 -0.162 0.000 1.239 223 F CB -0.344 38.549 39.000 -0.179 0.000 0.991 223 F HN 0.138 nan 8.300 nan 0.000 0.474 224 L N -0.105 120.905 121.223 -0.355 0.000 2.083 224 L HA -0.168 4.179 4.340 0.011 0.000 0.209 224 L C 2.673 179.251 176.870 -0.488 0.000 1.083 224 L CA 1.188 55.685 54.840 -0.572 0.000 0.752 224 L CB -1.190 40.403 42.059 -0.776 0.000 0.899 224 L HN 0.257 nan 8.230 nan 0.000 0.433 225 A N -0.221 122.356 122.820 -0.406 0.000 2.119 225 A HA -0.112 4.214 4.320 0.011 0.000 0.217 225 A C 2.428 179.697 177.584 -0.524 0.000 1.153 225 A CA 1.247 52.968 52.037 -0.526 0.000 0.692 225 A CB -0.413 18.402 19.000 -0.308 0.000 0.799 225 A HN 0.506 nan 8.150 nan 0.000 0.458 226 S N -1.516 113.982 115.700 -0.336 0.000 2.481 226 S HA 0.282 4.759 4.470 0.011 0.000 0.231 226 S C 1.539 176.027 174.600 -0.187 0.000 0.996 226 S CA 1.200 59.291 58.200 -0.183 0.000 0.942 226 S CB -0.492 62.616 63.200 -0.154 0.000 0.768 226 S HN 1.869 nan 8.310 nan 0.000 0.520 227 G N 0.286 108.925 108.800 -0.270 0.000 2.141 227 G HA2 -0.263 3.703 3.960 0.011 0.000 0.242 227 G HA3 -0.263 3.703 3.960 0.011 0.000 0.242 227 G C 0.795 175.648 174.900 -0.078 0.000 0.982 227 G CA 0.420 45.506 45.100 -0.024 0.000 0.662 227 G HN 0.570 nan 8.290 nan 0.000 0.527 228 S N -1.552 113.992 115.700 -0.261 0.000 2.461 228 S HA 0.175 4.652 4.470 0.011 0.000 0.228 228 S C 1.156 175.623 174.600 -0.221 0.000 1.005 228 S CA 1.060 59.103 58.200 -0.261 0.000 0.942 228 S CB 0.378 63.341 63.200 -0.394 0.000 0.776 228 S HN 1.097 nan 8.310 nan 0.000 0.514 229 C N 2.196 121.334 119.300 -0.271 0.000 3.327 229 C HA 0.321 4.787 4.460 0.011 0.000 0.192 229 C C 0.553 175.633 174.990 0.151 0.000 1.603 229 C CA -0.893 58.103 59.018 -0.037 0.000 1.222 229 C CB -1.102 26.633 27.740 -0.008 0.000 1.981 229 C HN 0.301 nan 8.230 nan 0.000 0.563 230 D N 0.071 120.599 120.400 0.214 0.000 2.263 230 D HA -0.129 4.517 4.640 0.011 0.000 0.208 230 D C 1.264 177.750 176.300 0.310 0.000 0.971 230 D CA 1.244 55.438 54.000 0.324 0.000 0.867 230 D CB -0.106 40.827 40.800 0.222 0.000 0.929 230 D HN 0.774 nan 8.370 nan 0.000 0.492 231 Y N 0.484 120.865 120.300 0.134 0.000 2.716 231 Y HA -0.028 4.528 4.550 0.010 0.000 0.302 231 Y C 1.750 177.731 175.900 0.136 0.000 1.160 231 Y CA 0.303 58.463 58.100 0.099 0.000 1.362 231 Y CB 0.038 38.541 38.460 0.072 0.000 0.988 231 Y HN -0.037 nan 8.280 nan 0.000 0.546 232 L N -0.471 120.938 121.223 0.311 0.000 2.611 232 L HA 0.007 4.353 4.340 0.011 0.000 0.229 232 L C 1.169 178.223 176.870 0.307 0.000 1.137 232 L CA -0.074 54.956 54.840 0.317 0.000 0.901 232 L CB -0.291 42.050 42.059 0.470 0.000 1.098 232 L HN -0.032 nan 8.230 nan 0.000 0.456 233 T N -0.356 114.252 114.554 0.090 0.000 2.923 233 T HA 0.179 4.536 4.350 0.011 0.000 0.304 233 T C 1.280 175.832 174.700 -0.245 0.000 1.044 233 T CA 1.357 63.271 62.100 -0.309 0.000 1.141 233 T CB 0.507 69.155 68.868 -0.366 0.000 1.023 233 T HN 0.676 nan 8.240 nan 0.000 0.533 234 G N 3.164 111.782 108.800 -0.303 0.000 2.213 234 G HA2 -0.236 3.730 3.960 0.011 0.000 0.236 234 G HA3 -0.236 3.730 3.960 0.011 0.000 0.236 234 G C 0.085 174.885 174.900 -0.166 0.000 0.991 234 G CA 0.408 45.381 45.100 -0.213 0.000 0.629 234 G HN 0.964 nan 8.290 nan 0.000 0.517 235 Q N 0.665 120.386 119.800 -0.132 0.000 2.364 235 Q HA 0.536 4.882 4.340 0.011 0.000 0.267 235 Q C -0.014 175.757 176.000 -0.382 0.000 0.999 235 Q CA 0.015 55.619 55.803 -0.331 0.000 0.886 235 Q CB 1.266 29.631 28.738 -0.621 0.000 1.243 235 Q HN 0.423 nan 8.270 nan 0.000 0.415 236 V N 5.969 125.568 119.914 -0.525 0.000 2.334 236 V HA 0.370 4.496 4.120 0.011 0.000 0.281 236 V C -0.827 174.743 176.094 -0.874 0.000 1.016 236 V CA -0.514 61.452 62.300 -0.557 0.000 0.832 236 V CB 0.405 31.871 31.823 -0.595 0.000 0.999 236 V HN 0.660 nan 8.190 nan 0.000 0.439 237 F N 3.293 122.957 119.950 -0.477 0.000 2.411 237 F HA 0.401 4.934 4.527 0.010 0.000 0.350 237 F C 0.123 175.685 175.800 -0.396 0.000 1.114 237 F CA -0.408 57.362 58.000 -0.382 0.000 1.135 237 F CB 0.947 39.847 39.000 -0.167 0.000 1.120 237 F HN 0.471 nan 8.300 nan 0.000 0.495 238 W N 5.981 127.374 121.300 0.154 0.000 2.318 238 W HA 0.380 5.048 4.660 0.012 0.000 0.362 238 W C -0.244 176.316 176.519 0.068 0.000 0.978 238 W CA -0.522 56.863 57.345 0.065 0.000 1.509 238 W CB 0.503 29.904 29.460 -0.098 0.000 1.437 238 W HN 0.298 nan 8.180 nan 0.000 0.361 239 L N 4.130 125.515 121.223 0.270 0.000 2.466 239 L HA 0.307 4.654 4.340 0.011 0.000 0.248 239 L C 0.763 177.727 176.870 0.157 0.000 1.240 239 L CA 0.125 55.061 54.840 0.161 0.000 1.180 239 L CB -0.064 42.051 42.059 0.092 0.000 1.413 239 L HN 0.630 nan 8.230 nan 0.000 0.406 240 A N 1.178 124.101 122.820 0.171 0.000 2.605 240 A HA 0.422 4.748 4.320 0.011 0.000 0.292 240 A C 1.274 178.949 177.584 0.151 0.000 1.055 240 A CA 0.293 52.427 52.037 0.161 0.000 0.969 240 A CB 0.263 19.399 19.000 0.227 0.000 1.236 240 A HN 0.698 nan 8.150 nan 0.000 0.534 241 G N -0.766 108.093 108.800 0.099 0.000 2.296 241 G HA2 0.099 4.066 3.960 0.011 0.000 0.282 241 G HA3 0.099 4.066 3.960 0.011 0.000 0.282 241 G C 1.547 176.478 174.900 0.052 0.000 1.014 241 G CA 1.213 46.349 45.100 0.061 0.000 0.812 241 G HN 2.217 nan 8.290 nan 0.000 0.508 242 G N -1.877 106.957 108.800 0.057 0.000 2.176 242 G HA2 -0.011 3.956 3.960 0.011 0.000 0.232 242 G HA3 -0.011 3.956 3.960 0.011 0.000 0.232 242 G C 0.477 175.384 174.900 0.012 0.000 0.986 242 G CA 0.285 45.392 45.100 0.011 0.000 0.643 242 G HN 2.006 nan 8.290 nan 0.000 0.522 243 F N 4.003 123.906 119.950 -0.078 0.000 2.563 243 F HA 0.574 5.108 4.527 0.011 0.000 0.363 243 F C -1.453 174.270 175.800 -0.128 0.000 1.123 243 F CA -1.403 56.559 58.000 -0.063 0.000 1.307 243 F CB 0.686 39.707 39.000 0.036 0.000 1.115 243 F HN 0.085 nan 8.300 nan 0.000 0.592 244 P HA 0.245 nan 4.420 nan 0.000 0.293 244 P C -1.233 175.870 177.300 -0.328 0.000 1.291 244 P CA -0.663 61.873 63.100 -0.940 0.000 0.867 244 P CB 1.621 32.580 31.700 -1.235 0.000 1.074 245 M N 2.805 122.303 119.600 -0.170 0.000 2.144 245 M HA 0.302 4.789 4.480 0.011 0.000 0.356 245 M C 0.087 176.340 176.300 -0.077 0.000 1.217 245 M CA -0.705 54.536 55.300 -0.098 0.000 1.087 245 M CB 0.357 32.919 32.600 -0.064 0.000 1.609 245 M HN 0.228 nan 8.290 nan 0.000 0.467 246 I N 2.298 122.826 120.570 -0.071 0.000 2.342 246 I HA 0.169 4.346 4.170 0.011 0.000 0.291 246 I C 0.623 176.726 176.117 -0.024 0.000 1.010 246 I CA -0.724 60.549 61.300 -0.045 0.000 1.308 246 I CB 0.569 38.537 38.000 -0.053 0.000 1.400 246 I HN 0.633 nan 8.210 nan 0.000 0.488 247 E N 6.586 126.792 120.200 0.010 0.000 2.558 247 E HA -0.030 4.326 4.350 0.011 0.000 0.255 247 E C -0.230 176.387 176.600 0.029 0.000 0.968 247 E CA 0.382 56.800 56.400 0.031 0.000 0.939 247 E CB 0.492 30.228 29.700 0.060 0.000 0.921 247 E HN 0.382 nan 8.360 nan 0.000 0.477 248 R N 3.281 123.792 120.500 0.019 0.000 2.608 248 R HA 0.280 4.627 4.340 0.011 0.000 0.255 248 R C -0.172 176.221 176.300 0.156 0.000 1.086 248 R CA -0.896 55.201 56.100 -0.004 0.000 1.125 248 R CB 0.384 30.643 30.300 -0.068 0.000 1.193 248 R HN 0.550 nan 8.270 nan 0.000 0.553 249 W N 1.137 122.438 121.300 0.002 0.000 2.160 249 W HA 0.102 4.769 4.660 0.011 0.000 0.352 249 W C -1.828 174.692 176.519 0.003 0.000 1.288 249 W CA -1.792 55.554 57.345 0.003 0.000 1.279 249 W CB -1.117 28.344 29.460 0.002 0.000 1.181 249 W HN 0.317 nan 8.180 nan 0.000 0.593 250 P HA 0.178 nan 4.420 nan 0.000 0.266 250 P C 0.809 178.179 177.300 0.117 0.000 1.195 250 P CA 1.979 65.148 63.100 0.116 0.000 0.768 250 P CB 0.418 32.151 31.700 0.054 0.000 0.838 251 G N 1.568 110.417 108.800 0.082 0.000 2.268 251 G HA2 -0.258 3.708 3.960 0.011 0.000 0.240 251 G HA3 -0.258 3.708 3.960 0.011 0.000 0.240 251 G C 0.183 175.125 174.900 0.069 0.000 1.010 251 G CA -0.204 44.937 45.100 0.069 0.000 0.618 251 G HN 0.468 nan 8.290 nan 0.000 0.516 252 M N 2.789 122.439 119.600 0.085 0.000 2.211 252 M HA 0.372 4.858 4.480 0.011 0.000 0.356 252 M C -0.875 175.445 176.300 0.034 0.000 1.216 252 M CA -1.372 53.961 55.300 0.055 0.000 1.134 252 M CB 0.375 33.004 32.600 0.049 0.000 1.564 252 M HN 0.205 nan 8.290 nan 0.000 0.463 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.107 63.100 0.012 0.000 0.800 253 P CB 0.000 31.704 31.700 0.006 0.000 0.726