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 3lk2_1_A DATA FIRST_RESID 7 DATA SEQUENCE RVSDEEKVRI AAKFITHAPP GEFNEVFNDV RLLLNNDNLL REGAAHAFAQ DATA SEQUENCE YNMDQFTPVK IEGYDDQVLI TEHGDLGNGR FLDPRNKISF KFDHLRKEAS DATA SEQUENCE DPQPEDTESA LKQWRDACDS ALRAYVKDHY PNGFCTVYGK SIDGQQTIIA DATA SEQUENCE CIESHQFQPK NFWNGRWRSE WKFTITPPTA QVAAVLKIQV HYYEDGNVQL DATA SEQUENCE VSHKDIQDSV QVSSDVQTAK EFIKIIENAE NEYQTAISEN YQTMSDTTFK DATA SEQUENCE ALRRQLPVTR TKIDWNKILS 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.292 176.300 -0.014 0.000 0.893 7 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 7 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 8 V N 3.758 123.662 119.914 -0.016 0.000 2.583 8 V HA 0.194 4.313 4.120 -0.002 0.000 0.287 8 V C 0.504 176.584 176.094 -0.023 0.000 1.051 8 V CA 0.228 62.515 62.300 -0.022 0.000 1.010 8 V CB 1.511 33.317 31.823 -0.027 0.000 0.988 8 V HN 0.875 nan 8.190 nan 0.000 0.478 9 S N 3.362 119.047 115.700 -0.025 0.000 2.584 9 S HA 0.046 4.514 4.470 -0.002 0.000 0.270 9 S C 0.876 175.459 174.600 -0.029 0.000 1.346 9 S CA -0.330 57.855 58.200 -0.025 0.000 1.018 9 S CB 0.641 63.826 63.200 -0.026 0.000 0.899 9 S HN 0.722 nan 8.310 nan 0.000 0.542 10 D N 0.877 121.262 120.400 -0.026 0.000 2.158 10 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 10 D C 1.762 178.041 176.300 -0.035 0.000 0.995 10 D CA 1.738 55.722 54.000 -0.027 0.000 0.846 10 D CB -0.350 40.438 40.800 -0.021 0.000 0.941 10 D HN 0.883 nan 8.370 nan 0.000 0.456 11 E N 0.288 120.466 120.200 -0.035 0.000 2.085 11 E HA -0.200 4.148 4.350 -0.002 0.000 0.194 11 E C 1.736 178.304 176.600 -0.053 0.000 0.994 11 E CA 0.926 57.301 56.400 -0.042 0.000 0.801 11 E CB 0.225 29.902 29.700 -0.038 0.000 0.743 11 E HN 0.175 nan 8.360 nan 0.000 0.453 12 E N 0.627 120.795 120.200 -0.052 0.000 2.072 12 E HA -0.148 4.201 4.350 -0.002 0.000 0.190 12 E C 2.039 178.591 176.600 -0.080 0.000 0.982 12 E CA 0.802 57.163 56.400 -0.064 0.000 0.803 12 E CB -0.073 29.595 29.700 -0.054 0.000 0.755 12 E HN 0.242 nan 8.360 nan 0.000 0.453 13 K N 0.518 120.877 120.400 -0.067 0.000 2.044 13 K HA -0.167 4.152 4.320 -0.002 0.000 0.210 13 K C 2.275 178.821 176.600 -0.090 0.000 1.049 13 K CA 1.987 58.230 56.287 -0.073 0.000 0.927 13 K CB -0.337 32.135 32.500 -0.048 0.000 0.713 13 K HN 0.105 nan 8.250 nan 0.000 0.443 14 V N -0.793 119.076 119.914 -0.074 0.000 2.548 14 V HA -0.141 3.977 4.120 -0.002 0.000 0.249 14 V C 2.272 178.305 176.094 -0.101 0.000 1.055 14 V CA 1.459 63.713 62.300 -0.077 0.000 1.065 14 V CB -0.719 31.071 31.823 -0.056 0.000 0.681 14 V HN 0.232 nan 8.190 nan 0.000 0.462 15 R N 0.439 120.876 120.500 -0.105 0.000 2.091 15 R HA -0.094 4.245 4.340 -0.002 0.000 0.238 15 R C 2.276 178.476 176.300 -0.167 0.000 1.136 15 R CA 2.330 58.360 56.100 -0.116 0.000 0.959 15 R CB -0.367 29.873 30.300 -0.100 0.000 0.856 15 R HN 0.567 nan 8.270 nan 0.000 0.437 16 I N 0.588 121.024 120.570 -0.224 0.000 2.202 16 I HA -0.227 3.941 4.170 -0.002 0.000 0.242 16 I C 2.611 178.398 176.117 -0.550 0.000 1.091 16 I CA 1.240 62.284 61.300 -0.427 0.000 1.368 16 I CB -0.386 37.363 38.000 -0.419 0.000 1.058 16 I HN 0.276 nan 8.210 nan 0.000 0.410 17 A N 0.806 123.451 122.820 -0.291 0.000 1.908 17 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 17 A C 2.538 180.084 177.584 -0.063 0.000 1.181 17 A CA 2.069 54.027 52.037 -0.131 0.000 0.627 17 A CB -0.919 18.046 19.000 -0.058 0.000 0.818 17 A HN 0.445 nan 8.150 nan 0.000 0.445 18 A N -0.309 122.460 122.820 -0.086 0.000 1.902 18 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 18 A C 2.157 179.734 177.584 -0.011 0.000 1.181 18 A CA 2.044 54.053 52.037 -0.047 0.000 0.623 18 A CB -0.482 18.473 19.000 -0.076 0.000 0.818 18 A HN 0.571 nan 8.150 nan 0.000 0.443 19 K N -1.480 118.885 120.400 -0.057 0.000 2.057 19 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 19 K C 1.692 178.426 176.600 0.223 0.000 1.049 19 K CA 1.599 57.901 56.287 0.026 0.000 0.931 19 K CB -0.325 32.164 32.500 -0.019 0.000 0.714 19 K HN 0.323 nan 8.250 nan 0.000 0.440 20 F N 1.551 121.563 119.950 0.103 0.000 2.095 20 F HA -0.157 4.369 4.527 -0.002 0.000 0.298 20 F C 2.185 178.014 175.800 0.049 0.000 1.104 20 F CA 0.797 58.852 58.000 0.090 0.000 1.232 20 F CB -0.761 38.249 39.000 0.017 0.000 0.987 20 F HN 0.006 nan 8.300 nan 0.000 0.475 21 I N -0.052 120.640 120.570 0.203 0.000 2.208 21 I HA -0.326 3.843 4.170 -0.002 0.000 0.245 21 I C 2.458 178.654 176.117 0.131 0.000 1.097 21 I CA 1.967 63.310 61.300 0.072 0.000 1.363 21 I CB -0.728 37.344 38.000 0.120 0.000 1.051 21 I HN 0.232 nan 8.210 nan 0.000 0.413 22 T N -2.963 111.667 114.554 0.127 0.000 3.007 22 T HA -0.173 4.175 4.350 -0.002 0.000 0.270 22 T C 1.231 175.926 174.700 -0.009 0.000 1.107 22 T CA 1.174 63.332 62.100 0.097 0.000 1.118 22 T CB -0.584 68.223 68.868 -0.103 0.000 0.889 22 T HN 0.461 nan 8.240 nan 0.000 0.506 23 H N 0.965 120.178 119.070 0.237 0.000 2.505 23 H HA 0.681 5.235 4.556 -0.002 0.000 0.289 23 H C 0.987 176.405 175.328 0.150 0.000 1.052 23 H CA -0.247 55.908 56.048 0.179 0.000 1.156 23 H CB -0.013 29.831 29.762 0.138 0.000 1.507 23 H HN 0.515 nan 8.280 nan 0.000 0.548 24 A N 2.503 125.479 122.820 0.261 0.000 2.520 24 A HA 0.175 4.494 4.320 -0.002 0.000 0.245 24 A C -1.980 175.770 177.584 0.276 0.000 1.072 24 A CA -1.126 51.011 52.037 0.167 0.000 0.761 24 A CB 0.096 19.088 19.000 -0.013 0.000 1.004 24 A HN 0.130 nan 8.150 nan 0.000 0.499 25 P HA 0.228 nan 4.420 nan 0.000 0.272 25 P C -2.677 174.767 177.300 0.241 0.000 1.240 25 P CA -1.446 61.738 63.100 0.140 0.000 0.791 25 P CB -0.415 31.284 31.700 -0.003 0.000 0.978 26 P HA -0.009 nan 4.420 nan 0.000 0.268 26 P C 0.814 178.083 177.300 -0.051 0.000 1.205 26 P CA 0.905 64.169 63.100 0.274 0.000 0.771 26 P CB -0.034 31.930 31.700 0.440 0.000 0.858 27 G N 2.558 111.066 108.800 -0.487 0.000 2.155 27 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.257 27 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.257 27 G C 0.384 175.047 174.900 -0.395 0.000 0.983 27 G CA 0.303 44.722 45.100 -1.134 0.000 0.676 27 G HN 0.635 nan 8.290 nan 0.000 0.528 28 E N -1.498 118.632 120.200 -0.115 0.000 2.810 28 E HA 0.292 4.641 4.350 -0.002 0.000 0.214 28 E C 1.300 177.879 176.600 -0.036 0.000 0.980 28 E CA -0.620 55.742 56.400 -0.062 0.000 1.159 28 E CB 0.215 29.876 29.700 -0.066 0.000 1.047 28 E HN 0.367 nan 8.360 nan 0.000 0.484 29 F N 2.288 122.136 119.950 -0.171 0.000 2.120 29 F HA -0.277 4.248 4.527 -0.002 0.000 0.300 29 F C 1.586 177.298 175.800 -0.147 0.000 1.095 29 F CA 1.824 59.642 58.000 -0.304 0.000 1.249 29 F CB 0.133 38.856 39.000 -0.463 0.000 0.995 29 F HN 0.011 nan 8.300 nan 0.000 0.480 30 N N 0.495 119.256 118.700 0.102 0.000 2.142 30 N HA -0.140 4.598 4.740 -0.002 0.000 0.186 30 N C 1.625 177.144 175.510 0.015 0.000 1.023 30 N CA 1.572 54.668 53.050 0.076 0.000 0.852 30 N CB -0.460 38.074 38.487 0.078 0.000 0.998 30 N HN 0.332 nan 8.380 nan 0.000 0.424 31 E N 0.055 120.239 120.200 -0.027 0.000 2.051 31 E HA -0.070 4.279 4.350 -0.002 0.000 0.192 31 E C 1.996 178.545 176.600 -0.084 0.000 0.991 31 E CA 0.675 57.050 56.400 -0.042 0.000 0.799 31 E CB -0.296 29.374 29.700 -0.050 0.000 0.748 31 E HN 0.071 nan 8.360 nan 0.000 0.449 32 V N 0.594 120.423 119.914 -0.143 0.000 2.358 32 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 32 V C 1.958 177.946 176.094 -0.177 0.000 1.047 32 V CA 1.686 63.884 62.300 -0.170 0.000 1.035 32 V CB -0.526 31.178 31.823 -0.197 0.000 0.658 32 V HN 0.237 nan 8.190 nan 0.000 0.452 33 F N 2.184 121.875 119.950 -0.432 0.000 2.069 33 F HA -0.220 4.305 4.527 -0.002 0.000 0.298 33 F C 2.369 178.064 175.800 -0.174 0.000 1.113 33 F CA 2.151 59.926 58.000 -0.375 0.000 1.214 33 F CB -0.418 38.245 39.000 -0.562 0.000 0.978 33 F HN 0.181 nan 8.300 nan 0.000 0.474 34 N N 0.820 119.476 118.700 -0.074 0.000 2.104 34 N HA -0.188 4.550 4.740 -0.002 0.000 0.190 34 N C 1.463 176.870 175.510 -0.172 0.000 1.024 34 N CA 1.636 54.611 53.050 -0.126 0.000 0.853 34 N CB -0.779 37.712 38.487 0.008 0.000 1.008 34 N HN 0.390 nan 8.380 nan 0.000 0.424 35 D N 0.441 120.760 120.400 -0.134 0.000 2.097 35 D HA -0.071 4.567 4.640 -0.002 0.000 0.195 35 D C 2.087 178.316 176.300 -0.119 0.000 0.989 35 D CA 0.632 54.566 54.000 -0.110 0.000 0.827 35 D CB -0.316 40.423 40.800 -0.101 0.000 0.966 35 D HN 0.018 nan 8.370 nan 0.000 0.456 36 V N 0.911 120.739 119.914 -0.144 0.000 2.453 36 V HA -0.174 3.944 4.120 -0.002 0.000 0.247 36 V C 2.554 178.536 176.094 -0.186 0.000 1.048 36 V CA 1.350 63.592 62.300 -0.097 0.000 1.049 36 V CB -0.403 31.395 31.823 -0.042 0.000 0.672 36 V HN 0.136 nan 8.190 nan 0.000 0.457 37 R N 0.086 120.356 120.500 -0.382 0.000 2.103 37 R HA -0.217 4.121 4.340 -0.002 0.000 0.242 37 R C 2.313 178.494 176.300 -0.198 0.000 1.142 37 R CA 2.220 58.083 56.100 -0.396 0.000 0.960 37 R CB -0.357 29.544 30.300 -0.665 0.000 0.858 37 R HN 0.522 nan 8.270 nan 0.000 0.439 38 L N 0.480 121.608 121.223 -0.159 0.000 2.131 38 L HA -0.041 4.298 4.340 -0.002 0.000 0.206 38 L C 2.086 178.919 176.870 -0.061 0.000 1.087 38 L CA 0.976 55.761 54.840 -0.090 0.000 0.767 38 L CB -0.031 41.984 42.059 -0.073 0.000 0.917 38 L HN 0.250 nan 8.230 nan 0.000 0.441 39 L N -0.915 120.274 121.223 -0.056 0.000 2.056 39 L HA -0.196 4.143 4.340 -0.002 0.000 0.207 39 L C 2.452 179.309 176.870 -0.023 0.000 1.078 39 L CA 0.724 55.549 54.840 -0.025 0.000 0.749 39 L CB -0.498 41.563 42.059 0.003 0.000 0.901 39 L HN 0.310 nan 8.230 nan 0.000 0.433 40 L N 0.278 121.478 121.223 -0.038 0.000 2.056 40 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 40 L C 1.213 178.064 176.870 -0.032 0.000 1.078 40 L CA 1.315 56.134 54.840 -0.035 0.000 0.749 40 L CB -0.532 41.500 42.059 -0.046 0.000 0.901 40 L HN 0.404 nan 8.230 nan 0.000 0.433 41 N N 0.988 119.664 118.700 -0.041 0.000 2.740 41 N HA -0.255 4.484 4.740 -0.002 0.000 0.248 41 N C -0.674 174.825 175.510 -0.020 0.000 1.062 41 N CA 0.812 53.844 53.050 -0.030 0.000 0.704 41 N CB -1.617 36.857 38.487 -0.022 0.000 0.968 41 N HN 0.569 nan 8.380 nan 0.000 0.547 42 N N 0.417 119.106 118.700 -0.019 0.000 2.664 42 N HA 0.175 4.914 4.740 -0.002 0.000 0.268 42 N C -0.139 175.374 175.510 0.006 0.000 1.222 42 N CA -0.404 52.642 53.050 -0.006 0.000 0.805 42 N CB 0.794 39.278 38.487 -0.006 0.000 1.399 42 N HN -0.058 nan 8.380 nan 0.000 0.547 43 D N 1.194 121.604 120.400 0.015 0.000 2.144 43 D HA -0.061 4.577 4.640 -0.002 0.000 0.200 43 D C 1.299 177.637 176.300 0.063 0.000 0.978 43 D CA 1.001 55.026 54.000 0.042 0.000 0.833 43 D CB 0.312 41.141 40.800 0.047 0.000 0.961 43 D HN 0.597 nan 8.370 nan 0.000 0.470 44 N N 0.479 119.207 118.700 0.046 0.000 2.104 44 N HA -0.118 4.620 4.740 -0.002 0.000 0.190 44 N C 1.986 177.523 175.510 0.044 0.000 1.024 44 N CA 0.417 53.495 53.050 0.046 0.000 0.853 44 N CB -0.030 38.475 38.487 0.030 0.000 1.008 44 N HN 0.165 nan 8.380 nan 0.000 0.424 45 L N 0.912 122.153 121.223 0.030 0.000 2.027 45 L HA -0.133 4.206 4.340 -0.002 0.000 0.206 45 L C 2.401 179.288 176.870 0.028 0.000 1.074 45 L CA 0.825 55.675 54.840 0.018 0.000 0.745 45 L CB -0.250 41.810 42.059 0.002 0.000 0.898 45 L HN 0.163 nan 8.230 nan 0.000 0.433 46 L N 0.379 121.630 121.223 0.047 0.000 2.013 46 L HA -0.279 4.059 4.340 -0.002 0.000 0.212 46 L C 2.734 179.697 176.870 0.155 0.000 1.073 46 L CA 1.910 56.805 54.840 0.091 0.000 0.753 46 L CB -0.652 41.471 42.059 0.106 0.000 0.890 46 L HN 0.191 nan 8.230 nan 0.000 0.432 47 R N -0.689 119.916 120.500 0.175 0.000 2.075 47 R HA -0.171 4.167 4.340 -0.002 0.000 0.232 47 R C 2.096 178.462 176.300 0.110 0.000 1.126 47 R CA 1.806 58.034 56.100 0.213 0.000 0.963 47 R CB -0.138 30.272 30.300 0.183 0.000 0.858 47 R HN 0.574 nan 8.270 nan 0.000 0.435 48 E N -1.056 119.180 120.200 0.059 0.000 2.028 48 E HA -0.074 4.275 4.350 -0.002 0.000 0.190 48 E C 1.915 178.505 176.600 -0.016 0.000 0.984 48 E CA 1.158 57.572 56.400 0.023 0.000 0.800 48 E CB -0.233 29.476 29.700 0.014 0.000 0.758 48 E HN 0.518 nan 8.360 nan 0.000 0.448 49 G N 0.210 108.993 108.800 -0.028 0.000 2.572 49 G HA2 0.056 4.015 3.960 -0.002 0.000 0.216 49 G HA3 0.056 4.015 3.960 -0.002 0.000 0.216 49 G C 1.146 175.980 174.900 -0.111 0.000 1.133 49 G CA 0.522 45.586 45.100 -0.060 0.000 0.791 49 G HN 0.312 nan 8.290 nan 0.000 0.538 50 A N -0.387 122.323 122.820 -0.183 0.000 2.603 50 A HA 0.745 5.063 4.320 -0.002 0.000 0.277 50 A C 2.005 179.020 177.584 -0.950 0.000 1.158 50 A CA 1.046 52.848 52.037 -0.392 0.000 0.962 50 A CB 0.099 18.936 19.000 -0.272 0.000 1.189 50 A HN 0.405 nan 8.150 nan 0.000 0.552 51 A N -0.222 122.255 122.820 -0.573 0.000 1.908 51 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 51 A C 1.845 179.241 177.584 -0.314 0.000 1.181 51 A CA 2.134 53.907 52.037 -0.440 0.000 0.627 51 A CB -0.828 18.152 19.000 -0.033 0.000 0.818 51 A HN 0.760 nan 8.150 nan 0.000 0.445 52 H N -0.210 118.699 119.070 -0.267 0.000 2.387 52 H HA -0.017 4.538 4.556 -0.002 0.000 0.299 52 H C 2.127 177.357 175.328 -0.164 0.000 1.099 52 H CA 1.967 57.913 56.048 -0.170 0.000 1.315 52 H CB -0.128 29.559 29.762 -0.125 0.000 1.380 52 H HN 0.420 nan 8.280 nan 0.000 0.513 53 A N -0.115 122.617 122.820 -0.148 0.000 1.929 53 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 53 A C 1.915 179.573 177.584 0.123 0.000 1.176 53 A CA 1.117 53.131 52.037 -0.037 0.000 0.628 53 A CB -0.766 18.210 19.000 -0.041 0.000 0.816 53 A HN 0.423 nan 8.150 nan 0.000 0.444 54 F N 0.550 120.593 119.950 0.156 0.000 2.095 54 F HA -0.112 4.414 4.527 -0.002 0.000 0.298 54 F C 2.812 178.614 175.800 0.003 0.000 1.104 54 F CA 0.497 58.614 58.000 0.194 0.000 1.232 54 F CB -1.375 37.720 39.000 0.159 0.000 0.987 54 F HN 0.255 nan 8.300 nan 0.000 0.475 55 A N -0.546 122.189 122.820 -0.141 0.000 1.898 55 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 55 A C 2.167 179.656 177.584 -0.158 0.000 1.181 55 A CA 1.714 53.402 52.037 -0.582 0.000 0.620 55 A CB -0.896 17.676 19.000 -0.713 0.000 0.819 55 A HN 0.352 nan 8.150 nan 0.000 0.442 56 Q N -1.465 118.244 119.800 -0.152 0.000 2.124 56 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 56 Q C 1.797 177.835 176.000 0.063 0.000 0.977 56 Q CA 2.155 57.917 55.803 -0.070 0.000 0.850 56 Q CB -0.617 28.073 28.738 -0.080 0.000 0.901 56 Q HN 0.773 nan 8.270 nan 0.000 0.429 57 Y N 0.343 120.680 120.300 0.061 0.000 2.145 57 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 57 Y C 1.720 177.685 175.900 0.108 0.000 1.145 57 Y CA 1.987 60.162 58.100 0.125 0.000 1.148 57 Y CB -0.264 38.371 38.460 0.292 0.000 0.981 57 Y HN 0.215 nan 8.280 nan 0.000 0.507 58 N N 0.128 118.979 118.700 0.250 0.000 2.166 58 N HA -0.193 4.545 4.740 -0.002 0.000 0.186 58 N C 1.818 177.368 175.510 0.067 0.000 1.019 58 N CA 2.050 55.205 53.050 0.175 0.000 0.856 58 N CB -0.373 38.341 38.487 0.378 0.000 0.993 58 N HN 0.501 nan 8.380 nan 0.000 0.426 59 M N -0.019 119.632 119.600 0.085 0.000 2.200 59 M HA -0.109 4.370 4.480 -0.002 0.000 0.265 59 M C 1.641 178.044 176.300 0.172 0.000 1.066 59 M CA 1.215 56.586 55.300 0.119 0.000 1.127 59 M CB -0.223 32.442 32.600 0.108 0.000 1.379 59 M HN 0.006 nan 8.290 nan 0.000 0.420 60 D N -0.046 120.363 120.400 0.016 0.000 2.183 60 D HA -0.159 4.480 4.640 -0.002 0.000 0.203 60 D C 1.982 178.147 176.300 -0.224 0.000 0.969 60 D CA 1.037 54.979 54.000 -0.097 0.000 0.842 60 D CB 0.235 40.961 40.800 -0.125 0.000 0.957 60 D HN 0.159 nan 8.370 nan 0.000 0.484 61 Q N -0.442 119.235 119.800 -0.205 0.000 2.425 61 Q HA 0.067 4.406 4.340 -0.002 0.000 0.204 61 Q C 0.276 176.310 176.000 0.057 0.000 0.933 61 Q CA -0.035 55.642 55.803 -0.209 0.000 0.939 61 Q CB -0.013 28.493 28.738 -0.386 0.000 1.044 61 Q HN 0.558 nan 8.270 nan 0.000 0.513 62 F N 1.131 121.061 119.950 -0.033 0.000 3.074 62 F HA -0.237 4.288 4.527 -0.002 0.000 0.287 62 F C -0.126 175.688 175.800 0.023 0.000 0.932 62 F CA -0.121 57.893 58.000 0.024 0.000 0.995 62 F CB -1.960 37.093 39.000 0.089 0.000 0.966 62 F HN -0.119 nan 8.300 nan 0.000 0.721 63 T N 2.867 117.507 114.554 0.143 0.000 2.750 63 T HA 0.032 4.381 4.350 -0.002 0.000 0.277 63 T C -1.741 172.953 174.700 -0.011 0.000 0.996 63 T CA -0.457 61.688 62.100 0.076 0.000 1.195 63 T CB 0.401 69.298 68.868 0.047 0.000 0.963 63 T HN 0.091 nan 8.240 nan 0.000 0.516 64 P HA 0.365 nan 4.420 nan 0.000 0.280 64 P C -0.752 176.424 177.300 -0.206 0.000 1.244 64 P CA -0.398 62.600 63.100 -0.170 0.000 0.784 64 P CB 1.099 32.634 31.700 -0.274 0.000 0.913 65 V N 3.349 123.085 119.914 -0.295 0.000 2.638 65 V HA 0.390 4.508 4.120 -0.002 0.000 0.306 65 V C -0.466 175.454 176.094 -0.291 0.000 1.052 65 V CA -1.062 61.102 62.300 -0.226 0.000 0.885 65 V CB 2.157 33.881 31.823 -0.164 0.000 0.999 65 V HN 0.384 nan 8.190 nan 0.000 0.424 66 K N 6.922 127.201 120.400 -0.201 0.000 2.297 66 K HA 0.490 4.809 4.320 -0.002 0.000 0.286 66 K C -0.737 175.770 176.600 -0.155 0.000 1.053 66 K CA -0.216 55.971 56.287 -0.166 0.000 0.940 66 K CB 0.469 32.913 32.500 -0.093 0.000 1.019 66 K HN 0.582 nan 8.250 nan 0.000 0.475 67 I N 3.622 124.096 120.570 -0.161 0.000 2.377 67 I HA 0.192 4.361 4.170 -0.002 0.000 0.293 67 I C 0.403 176.544 176.117 0.039 0.000 0.987 67 I CA -0.808 60.425 61.300 -0.112 0.000 1.185 67 I CB 1.410 39.298 38.000 -0.187 0.000 1.341 67 I HN 0.767 nan 8.210 nan 0.000 0.455 68 E N 4.324 124.542 120.200 0.031 0.000 2.558 68 E HA 0.170 4.519 4.350 -0.002 0.000 0.255 68 E C 1.054 177.642 176.600 -0.020 0.000 0.968 68 E CA 0.959 57.365 56.400 0.011 0.000 0.939 68 E CB 0.325 30.026 29.700 0.003 0.000 0.921 68 E HN 0.929 nan 8.360 nan 0.000 0.477 69 G N 3.568 112.297 108.800 -0.118 0.000 2.141 69 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.242 69 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.242 69 G C -0.755 173.767 174.900 -0.631 0.000 0.982 69 G CA 0.279 45.172 45.100 -0.346 0.000 0.662 69 G HN 0.519 nan 8.290 nan 0.000 0.527 70 Y N -0.376 119.898 120.300 -0.043 0.000 2.457 70 Y HA 0.503 5.052 4.550 -0.002 0.000 0.343 70 Y C 0.642 176.518 175.900 -0.039 0.000 0.994 70 Y CA -1.020 57.055 58.100 -0.041 0.000 1.031 70 Y CB 1.671 40.096 38.460 -0.058 0.000 1.246 70 Y HN -0.036 nan 8.280 nan 0.000 0.449 71 D N 0.358 120.825 120.400 0.111 0.000 2.194 71 D HA -0.055 4.584 4.640 -0.002 0.000 0.204 71 D C -0.469 175.879 176.300 0.079 0.000 0.964 71 D CA 1.328 55.369 54.000 0.069 0.000 0.846 71 D CB 0.324 41.154 40.800 0.051 0.000 0.962 71 D HN 0.542 nan 8.370 nan 0.000 0.490 72 D N 1.652 122.103 120.400 0.084 0.000 2.274 72 D HA 0.157 4.796 4.640 -0.002 0.000 0.239 72 D C 0.359 176.660 176.300 0.001 0.000 1.104 72 D CA -0.159 53.889 54.000 0.080 0.000 0.840 72 D CB 1.284 42.132 40.800 0.079 0.000 1.100 72 D HN 0.024 nan 8.370 nan 0.000 0.477 73 Q N 0.422 120.192 119.800 -0.050 0.000 2.432 73 Q HA 0.271 4.610 4.340 -0.002 0.000 0.264 73 Q C -0.273 175.591 176.000 -0.226 0.000 1.035 73 Q CA -0.052 55.580 55.803 -0.287 0.000 0.908 73 Q CB 1.690 29.957 28.738 -0.786 0.000 1.280 73 Q HN 0.250 nan 8.270 nan 0.000 0.455 74 V N 2.939 122.690 119.914 -0.271 0.000 2.715 74 V HA 0.455 4.573 4.120 -0.002 0.000 0.310 74 V C -0.888 175.102 176.094 -0.174 0.000 1.054 74 V CA -0.778 61.416 62.300 -0.176 0.000 0.928 74 V CB 1.543 33.279 31.823 -0.146 0.000 1.007 74 V HN 0.596 nan 8.190 nan 0.000 0.437 75 L N 5.997 127.163 121.223 -0.096 0.000 2.350 75 L HA 0.501 4.839 4.340 -0.002 0.000 0.275 75 L C -0.350 176.448 176.870 -0.120 0.000 1.099 75 L CA -0.401 54.382 54.840 -0.094 0.000 0.808 75 L CB 1.501 43.516 42.059 -0.073 0.000 1.149 75 L HN 0.521 nan 8.230 nan 0.000 0.442 76 I N 2.492 122.918 120.570 -0.240 0.000 2.312 76 I HA 0.216 4.384 4.170 -0.002 0.000 0.291 76 I C 0.453 176.472 176.117 -0.164 0.000 1.031 76 I CA 0.327 61.371 61.300 -0.426 0.000 1.293 76 I CB 1.242 38.714 38.000 -0.880 0.000 1.403 76 I HN 0.694 nan 8.210 nan 0.000 0.484 77 T N 0.601 115.140 114.554 -0.025 0.000 2.865 77 T HA 0.325 4.674 4.350 -0.002 0.000 0.294 77 T C 0.763 175.482 174.700 0.032 0.000 1.119 77 T CA -0.752 61.343 62.100 -0.009 0.000 1.007 77 T CB 1.473 70.246 68.868 -0.159 0.000 1.225 77 T HN 0.655 nan 8.240 nan 0.000 0.515 78 E N -0.003 120.098 120.200 -0.166 0.000 2.204 78 E HA -0.221 4.127 4.350 -0.002 0.000 0.195 78 E C 1.295 177.659 176.600 -0.392 0.000 0.990 78 E CA 1.232 57.477 56.400 -0.257 0.000 0.821 78 E CB -0.498 29.002 29.700 -0.332 0.000 0.750 78 E HN 0.709 nan 8.360 nan 0.000 0.477 79 H N 0.318 119.196 119.070 -0.319 0.000 2.495 79 H HA 0.066 4.621 4.556 -0.002 0.000 0.287 79 H C 2.089 177.036 175.328 -0.634 0.000 1.033 79 H CA 1.278 56.947 56.048 -0.631 0.000 1.307 79 H CB 0.067 29.148 29.762 -1.134 0.000 1.401 79 H HN 0.433 nan 8.280 nan 0.000 0.555 80 G N 0.264 108.922 108.800 -0.237 0.000 2.986 80 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.213 80 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.213 80 G C 0.277 175.157 174.900 -0.032 0.000 1.156 80 G CA -0.187 45.002 45.100 0.149 0.000 0.763 80 G HN 0.160 nan 8.290 nan 0.000 0.547 81 D N 0.844 121.106 120.400 -0.231 0.000 2.412 81 D HA 0.088 4.726 4.640 -0.002 0.000 0.257 81 D C 1.117 177.150 176.300 -0.445 0.000 1.217 81 D CA 0.017 53.596 54.000 -0.703 0.000 0.897 81 D CB 0.688 41.212 40.800 -0.461 0.000 1.132 81 D HN 0.097 nan 8.370 nan 0.000 0.493 82 L N 3.076 124.004 121.223 -0.492 0.000 2.693 82 L HA 0.327 4.666 4.340 -0.002 0.000 0.235 82 L C 1.311 178.042 176.870 -0.232 0.000 1.127 82 L CA 0.072 54.748 54.840 -0.273 0.000 0.914 82 L CB -0.302 41.630 42.059 -0.211 0.000 1.193 82 L HN 0.661 nan 8.230 nan 0.000 0.502 83 G N 0.226 108.854 108.800 -0.286 0.000 2.758 83 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.686 83 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.686 83 G C 0.107 174.923 174.900 -0.140 0.000 1.389 83 G CA -0.226 44.767 45.100 -0.180 0.000 0.845 83 G HN 0.401 nan 8.290 nan 0.000 0.572 84 N N -0.094 118.560 118.700 -0.076 0.000 2.689 84 N HA -0.163 4.576 4.740 -0.002 0.000 0.263 84 N C 1.685 177.182 175.510 -0.022 0.000 0.987 84 N CA 2.364 55.394 53.050 -0.033 0.000 0.782 84 N CB -0.880 37.592 38.487 -0.025 0.000 0.903 84 N HN 2.575 nan 8.380 nan 0.000 0.547 85 G N -0.392 108.407 108.800 -0.001 0.000 2.189 85 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.267 85 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.267 85 G C 0.184 175.107 174.900 0.039 0.000 0.975 85 G CA 0.815 45.962 45.100 0.079 0.000 0.644 85 G HN 0.568 nan 8.290 nan 0.000 0.537 86 R N -0.857 119.568 120.500 -0.126 0.000 2.486 86 R HA 0.722 5.060 4.340 -0.002 0.000 0.286 86 R C -0.878 175.130 176.300 -0.488 0.000 0.999 86 R CA -0.413 55.564 56.100 -0.204 0.000 0.993 86 R CB 0.871 31.075 30.300 -0.160 0.000 1.084 86 R HN 0.111 nan 8.270 nan 0.000 0.487 87 F N 0.839 120.415 119.950 -0.623 0.000 2.576 87 F HA 0.372 4.898 4.527 -0.002 0.000 0.313 87 F C 0.110 175.552 175.800 -0.597 0.000 1.078 87 F CA -0.858 56.750 58.000 -0.654 0.000 0.921 87 F CB 1.607 40.099 39.000 -0.846 0.000 1.232 87 F HN 0.144 nan 8.300 nan 0.000 0.459 88 L N 2.446 123.657 121.223 -0.020 0.000 2.349 88 L HA 0.278 4.616 4.340 -0.002 0.000 0.275 88 L C -0.736 176.278 176.870 0.240 0.000 1.115 88 L CA -0.118 54.781 54.840 0.097 0.000 0.820 88 L CB 0.838 42.991 42.059 0.158 0.000 1.135 88 L HN 0.562 nan 8.230 nan 0.000 0.445 89 D N 6.267 126.802 120.400 0.225 0.000 2.462 89 D HA 0.255 4.894 4.640 -0.002 0.000 0.249 89 D C -1.783 174.523 176.300 0.010 0.000 1.117 89 D CA -2.073 52.004 54.000 0.128 0.000 0.900 89 D CB 1.507 42.346 40.800 0.064 0.000 1.039 89 D HN 0.240 nan 8.370 nan 0.000 0.516 90 P HA -0.135 nan 4.420 nan 0.000 0.218 90 P C 1.484 178.753 177.300 -0.051 0.000 1.149 90 P CA 0.560 63.635 63.100 -0.041 0.000 0.817 90 P CB 0.611 32.245 31.700 -0.110 0.000 0.785 91 R N 0.298 120.752 120.500 -0.077 0.000 2.070 91 R HA -0.057 4.281 4.340 -0.002 0.000 0.233 91 R C 1.778 178.052 176.300 -0.044 0.000 1.137 91 R CA 1.485 57.553 56.100 -0.054 0.000 0.945 91 R CB -0.456 29.812 30.300 -0.054 0.000 0.845 91 R HN 0.086 nan 8.270 nan 0.000 0.430 92 N N 0.951 119.598 118.700 -0.089 0.000 2.398 92 N HA -0.027 4.711 4.740 -0.002 0.000 0.188 92 N C -0.414 175.038 175.510 -0.096 0.000 1.122 92 N CA 0.385 53.358 53.050 -0.127 0.000 0.866 92 N CB 0.403 38.657 38.487 -0.389 0.000 0.970 92 N HN 0.145 nan 8.380 nan 0.000 0.462 93 K N 0.545 120.914 120.400 -0.051 0.000 3.148 93 K HA -0.171 4.148 4.320 -0.002 0.000 0.267 93 K C -0.290 176.303 176.600 -0.011 0.000 0.996 93 K CA 0.493 56.774 56.287 -0.011 0.000 0.737 93 K CB -1.776 30.731 32.500 0.011 0.000 1.308 93 K HN 0.474 nan 8.250 nan 0.000 0.470 94 I N -5.188 115.365 120.570 -0.029 0.000 3.239 94 I HA 0.690 4.859 4.170 -0.002 0.000 0.314 94 I C -0.209 175.960 176.117 0.087 0.000 1.126 94 I CA -1.108 60.198 61.300 0.009 0.000 0.973 94 I CB 2.421 40.377 38.000 -0.073 0.000 1.252 94 I HN -0.056 nan 8.210 nan 0.000 0.463 95 S N 1.488 117.256 115.700 0.113 0.000 2.566 95 S HA 0.898 5.367 4.470 -0.002 0.000 0.298 95 S C -1.154 173.576 174.600 0.216 0.000 1.083 95 S CA -0.531 57.724 58.200 0.091 0.000 0.978 95 S CB 1.348 64.561 63.200 0.021 0.000 1.073 95 S HN 0.679 nan 8.310 nan 0.000 0.491 96 F N 1.017 121.007 119.950 0.067 0.000 2.635 96 F HA 0.556 5.082 4.527 -0.002 0.000 0.314 96 F C -0.802 175.086 175.800 0.147 0.000 1.119 96 F CA -1.146 56.908 58.000 0.089 0.000 1.000 96 F CB 0.964 40.007 39.000 0.071 0.000 1.278 96 F HN 0.555 nan 8.300 nan 0.000 0.446 97 K N 2.763 123.300 120.400 0.227 0.000 2.355 97 K HA 0.351 4.669 4.320 -0.002 0.000 0.270 97 K C -1.939 174.885 176.600 0.372 0.000 1.003 97 K CA -0.140 56.261 56.287 0.191 0.000 0.957 97 K CB 0.681 33.264 32.500 0.139 0.000 0.939 97 K HN 0.816 nan 8.250 nan 0.000 0.482 98 F N 3.483 123.484 119.950 0.084 0.000 2.536 98 F HA 0.157 4.682 4.527 -0.002 0.000 0.322 98 F C -0.644 175.083 175.800 -0.122 0.000 1.144 98 F CA -0.996 57.008 58.000 0.006 0.000 0.924 98 F CB 1.365 40.300 39.000 -0.108 0.000 1.181 98 F HN 0.538 nan 8.300 nan 0.000 0.438 99 D N 4.661 124.666 120.400 -0.657 0.000 2.336 99 D HA 0.086 4.725 4.640 -0.002 0.000 0.249 99 D C 0.781 176.514 176.300 -0.944 0.000 1.213 99 D CA 0.308 53.974 54.000 -0.556 0.000 0.870 99 D CB 0.664 41.239 40.800 -0.374 0.000 1.076 99 D HN 0.743 nan 8.370 nan 0.000 0.483 100 H N 2.413 121.223 119.070 -0.433 0.000 2.457 100 H HA 0.022 4.576 4.556 -0.002 0.000 0.294 100 H C 1.746 176.818 175.328 -0.426 0.000 1.064 100 H CA 0.936 56.802 56.048 -0.302 0.000 1.330 100 H CB 0.611 30.424 29.762 0.085 0.000 1.395 100 H HN 0.377 nan 8.280 nan 0.000 0.541 101 L N -0.457 120.553 121.223 -0.356 0.000 2.102 101 L HA -0.029 4.309 4.340 -0.002 0.000 0.202 101 L C 2.026 178.623 176.870 -0.455 0.000 1.076 101 L CA 0.933 55.457 54.840 -0.528 0.000 0.761 101 L CB -0.010 41.694 42.059 -0.591 0.000 0.921 101 L HN 0.094 nan 8.230 nan 0.000 0.444 102 R N 0.659 120.929 120.500 -0.383 0.000 2.275 102 R HA -0.012 4.327 4.340 -0.002 0.000 0.199 102 R C -0.036 176.081 176.300 -0.306 0.000 0.989 102 R CA 0.021 55.944 56.100 -0.295 0.000 1.016 102 R CB 0.142 30.301 30.300 -0.236 0.000 0.918 102 R HN 0.152 nan 8.270 nan 0.000 0.473 103 K N 0.991 121.112 120.400 -0.465 0.000 3.490 103 K HA -0.242 4.076 4.320 -0.002 0.000 0.273 103 K C -1.428 175.002 176.600 -0.284 0.000 0.916 103 K CA 1.204 57.212 56.287 -0.464 0.000 0.718 103 K CB -2.156 30.326 32.500 -0.030 0.000 1.477 103 K HN 0.379 nan 8.250 nan 0.000 0.452 104 E N -0.168 119.737 120.200 -0.492 0.000 2.222 104 E HA 0.576 4.924 4.350 -0.002 0.000 0.267 104 E C -0.648 175.944 176.600 -0.013 0.000 0.884 104 E CA -0.713 55.593 56.400 -0.156 0.000 0.764 104 E CB 1.986 31.602 29.700 -0.140 0.000 1.169 104 E HN 0.470 nan 8.360 nan 0.000 0.413 105 A N 2.108 125.031 122.820 0.172 0.000 2.301 105 A HA 0.579 4.898 4.320 -0.002 0.000 0.298 105 A C -0.072 177.600 177.584 0.146 0.000 1.185 105 A CA -0.325 51.871 52.037 0.266 0.000 0.830 105 A CB 0.537 19.518 19.000 -0.031 0.000 1.112 105 A HN 0.584 nan 8.150 nan 0.000 0.508 106 S N 0.934 116.758 115.700 0.206 0.000 2.740 106 S HA 0.601 5.070 4.470 -0.002 0.000 0.300 106 S C -0.384 174.323 174.600 0.177 0.000 1.147 106 S CA -0.007 58.276 58.200 0.137 0.000 0.871 106 S CB 1.096 64.346 63.200 0.084 0.000 1.173 106 S HN 1.106 nan 8.310 nan 0.000 0.510 107 D N 1.317 121.792 120.400 0.126 0.000 2.802 107 D HA -0.082 4.557 4.640 -0.002 0.000 0.229 107 D C -2.448 173.946 176.300 0.157 0.000 1.203 107 D CA 0.313 54.385 54.000 0.120 0.000 0.712 107 D CB -0.668 40.191 40.800 0.097 0.000 0.973 107 D HN 0.420 nan 8.370 nan 0.000 0.407 108 P HA 0.155 nan 4.420 nan 0.000 0.276 108 P C -0.574 176.815 177.300 0.149 0.000 1.230 108 P CA 0.188 63.403 63.100 0.191 0.000 0.776 108 P CB 0.885 32.718 31.700 0.221 0.000 0.888 109 Q N 2.619 122.497 119.800 0.129 0.000 2.379 109 Q HA 0.415 4.754 4.340 -0.002 0.000 0.278 109 Q C -2.700 173.348 176.000 0.079 0.000 1.068 109 Q CA -2.219 53.641 55.803 0.095 0.000 0.816 109 Q CB 2.334 31.116 28.738 0.074 0.000 1.387 109 Q HN 0.278 nan 8.270 nan 0.000 0.413 110 P HA 0.022 nan 4.420 nan 0.000 0.268 110 P C -0.828 176.497 177.300 0.043 0.000 1.204 110 P CA 0.239 63.373 63.100 0.057 0.000 0.768 110 P CB 0.662 32.394 31.700 0.054 0.000 0.842 111 E N 2.448 122.669 120.200 0.036 0.000 2.176 111 E HA 0.176 4.525 4.350 -0.002 0.000 0.267 111 E C -0.744 175.872 176.600 0.028 0.000 0.893 111 E CA -0.552 55.866 56.400 0.029 0.000 0.761 111 E CB 1.202 30.919 29.700 0.029 0.000 1.133 111 E HN 0.369 nan 8.360 nan 0.000 0.409 112 D N 2.398 122.813 120.400 0.025 0.000 2.390 112 D HA 0.101 4.740 4.640 -0.002 0.000 0.249 112 D C 0.550 176.866 176.300 0.028 0.000 1.144 112 D CA 0.188 54.203 54.000 0.025 0.000 0.880 112 D CB 1.480 42.294 40.800 0.022 0.000 1.182 112 D HN 0.257 nan 8.370 nan 0.000 0.451 113 T N 0.508 115.081 114.554 0.030 0.000 3.499 113 T HA -0.014 4.334 4.350 -0.002 0.000 0.227 113 T C 0.324 175.047 174.700 0.038 0.000 0.946 113 T CA -0.138 61.983 62.100 0.036 0.000 1.368 113 T CB 0.480 69.372 68.868 0.040 0.000 1.227 113 T HN 0.428 nan 8.240 nan 0.000 0.398 114 E N 0.153 120.376 120.200 0.039 0.000 4.129 114 E HA -0.133 4.215 4.350 -0.002 0.000 0.354 114 E C 1.021 177.648 176.600 0.045 0.000 0.673 114 E CA 0.957 57.380 56.400 0.038 0.000 1.347 114 E CB -2.015 27.704 29.700 0.031 0.000 1.722 114 E HN 0.539 nan 8.360 nan 0.000 0.410 115 S N -0.762 114.972 115.700 0.056 0.000 2.593 115 S HA 0.310 4.779 4.470 -0.002 0.000 0.217 115 S C 1.103 175.743 174.600 0.066 0.000 0.966 115 S CA 0.394 58.629 58.200 0.057 0.000 0.914 115 S CB 0.525 63.761 63.200 0.059 0.000 0.776 115 S HN 0.445 nan 8.310 nan 0.000 0.523 116 A N 1.960 124.828 122.820 0.080 0.000 3.030 116 A HA 0.355 4.673 4.320 -0.002 0.000 0.273 116 A C 1.098 178.787 177.584 0.175 0.000 1.841 116 A CA -0.295 51.804 52.037 0.105 0.000 1.479 116 A CB -0.689 18.363 19.000 0.087 0.000 1.048 116 A HN 0.384 nan 8.150 nan 0.000 0.612 117 L N 1.446 122.756 121.223 0.145 0.000 2.478 117 L HA 0.014 4.353 4.340 -0.002 0.000 0.223 117 L C 2.116 179.109 176.870 0.205 0.000 1.140 117 L CA 1.716 56.658 54.840 0.170 0.000 0.842 117 L CB -0.451 41.652 42.059 0.072 0.000 0.953 117 L HN 0.671 nan 8.230 nan 0.000 0.452 118 K N -0.739 119.748 120.400 0.144 0.000 2.103 118 K HA -0.255 4.063 4.320 -0.002 0.000 0.207 118 K C 2.123 178.784 176.600 0.103 0.000 1.048 118 K CA 1.830 58.181 56.287 0.108 0.000 0.930 118 K CB -0.139 32.404 32.500 0.071 0.000 0.716 118 K HN 0.507 nan 8.250 nan 0.000 0.444 119 Q N -0.766 119.104 119.800 0.116 0.000 2.050 119 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 119 Q C 1.670 177.656 176.000 -0.024 0.000 0.980 119 Q CA 2.047 57.860 55.803 0.016 0.000 0.840 119 Q CB -0.147 28.571 28.738 -0.033 0.000 0.898 119 Q HN 0.452 nan 8.270 nan 0.000 0.424 120 W N 0.585 121.861 121.300 -0.040 0.000 2.355 120 W HA -0.129 4.530 4.660 -0.002 0.000 0.309 120 W C 2.474 178.959 176.519 -0.057 0.000 1.206 120 W CA 0.821 58.126 57.345 -0.067 0.000 1.284 120 W CB -0.468 28.972 29.460 -0.034 0.000 1.145 120 W HN 0.143 nan 8.180 nan 0.000 0.502 121 R N 1.025 121.662 120.500 0.227 0.000 2.112 121 R HA -0.209 4.129 4.340 -0.002 0.000 0.242 121 R C 1.417 177.750 176.300 0.055 0.000 1.137 121 R CA 2.487 58.666 56.100 0.131 0.000 0.944 121 R CB -1.020 29.348 30.300 0.114 0.000 0.857 121 R HN 0.124 nan 8.270 nan 0.000 0.435 122 D N -0.026 120.391 120.400 0.027 0.000 2.144 122 D HA -0.099 4.540 4.640 -0.002 0.000 0.199 122 D C 1.707 177.981 176.300 -0.042 0.000 0.984 122 D CA 1.529 55.523 54.000 -0.011 0.000 0.834 122 D CB -0.236 40.553 40.800 -0.019 0.000 0.955 122 D HN 0.406 nan 8.370 nan 0.000 0.465 123 A N 0.033 122.806 122.820 -0.078 0.000 1.929 123 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 123 A C 2.469 179.980 177.584 -0.123 0.000 1.176 123 A CA 0.920 52.877 52.037 -0.133 0.000 0.628 123 A CB -0.796 18.064 19.000 -0.233 0.000 0.816 123 A HN 0.328 nan 8.150 nan 0.000 0.444 124 C N -0.678 118.565 119.300 -0.095 0.000 2.429 124 C HA -0.086 4.373 4.460 -0.002 0.000 0.277 124 C C 2.473 177.451 174.990 -0.021 0.000 1.262 124 C CA 1.328 60.301 59.018 -0.074 0.000 1.733 124 C CB -1.081 26.664 27.740 0.009 0.000 2.010 124 C HN 0.740 nan 8.230 nan 0.000 0.483 125 D N 0.353 120.750 120.400 -0.005 0.000 2.117 125 D HA -0.108 4.530 4.640 -0.002 0.000 0.197 125 D C 2.314 178.616 176.300 0.003 0.000 0.987 125 D CA 1.446 55.448 54.000 0.004 0.000 0.829 125 D CB -0.093 40.702 40.800 -0.008 0.000 0.961 125 D HN 0.313 nan 8.370 nan 0.000 0.460 126 S N -0.975 114.715 115.700 -0.016 0.000 2.355 126 S HA -0.061 4.408 4.470 -0.002 0.000 0.222 126 S C 1.991 176.590 174.600 -0.001 0.000 1.031 126 S CA 1.100 59.292 58.200 -0.013 0.000 0.993 126 S CB -0.353 62.828 63.200 -0.033 0.000 0.859 126 S HN 0.429 nan 8.310 nan 0.000 0.453 127 A N 0.627 123.434 122.820 -0.022 0.000 1.969 127 A HA 0.002 4.320 4.320 -0.002 0.000 0.218 127 A C 2.060 179.669 177.584 0.042 0.000 1.169 127 A CA 1.148 53.177 52.037 -0.013 0.000 0.635 127 A CB -0.507 18.451 19.000 -0.069 0.000 0.810 127 A HN 0.455 nan 8.150 nan 0.000 0.445 128 L N -0.765 120.487 121.223 0.049 0.000 2.095 128 L HA 0.049 4.387 4.340 -0.002 0.000 0.204 128 L C 2.391 179.364 176.870 0.172 0.000 1.080 128 L CA 1.757 56.669 54.840 0.119 0.000 0.759 128 L CB -0.486 41.632 42.059 0.098 0.000 0.914 128 L HN 0.375 nan 8.230 nan 0.000 0.439 129 R N -0.685 119.876 120.500 0.102 0.000 2.096 129 R HA -0.205 4.134 4.340 -0.002 0.000 0.240 129 R C 2.222 178.573 176.300 0.084 0.000 1.139 129 R CA 1.693 57.842 56.100 0.082 0.000 0.952 129 R CB -0.472 29.858 30.300 0.050 0.000 0.854 129 R HN 0.526 nan 8.270 nan 0.000 0.436 130 A N -0.319 122.552 122.820 0.086 0.000 1.902 130 A HA -0.227 4.091 4.320 -0.002 0.000 0.217 130 A C 1.992 179.658 177.584 0.137 0.000 1.181 130 A CA 1.457 53.544 52.037 0.084 0.000 0.623 130 A CB -0.890 18.151 19.000 0.068 0.000 0.818 130 A HN 0.596 nan 8.150 nan 0.000 0.443 131 Y N 0.883 121.218 120.300 0.058 0.000 2.097 131 Y HA -0.228 4.320 4.550 -0.002 0.000 0.282 131 Y C 2.309 178.322 175.900 0.188 0.000 1.152 131 Y CA 2.187 60.337 58.100 0.084 0.000 1.136 131 Y CB -0.585 37.852 38.460 -0.037 0.000 0.975 131 Y HN 0.055 nan 8.280 nan 0.000 0.498 132 V N 0.714 120.663 119.914 0.059 0.000 2.343 132 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 132 V C 2.338 178.441 176.094 0.014 0.000 1.051 132 V CA 2.354 64.674 62.300 0.033 0.000 1.036 132 V CB -0.675 31.182 31.823 0.056 0.000 0.654 132 V HN 0.324 nan 8.190 nan 0.000 0.451 133 K N -0.322 120.075 120.400 -0.005 0.000 2.097 133 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 133 K C 1.873 178.435 176.600 -0.063 0.000 1.049 133 K CA 1.639 57.903 56.287 -0.038 0.000 0.933 133 K CB -0.187 32.297 32.500 -0.028 0.000 0.717 133 K HN 0.477 nan 8.250 nan 0.000 0.442 134 D N -0.670 119.697 120.400 -0.055 0.000 2.162 134 D HA -0.072 4.567 4.640 -0.002 0.000 0.203 134 D C 1.429 177.543 176.300 -0.310 0.000 0.967 134 D CA 1.239 55.151 54.000 -0.147 0.000 0.840 134 D CB 0.072 40.807 40.800 -0.108 0.000 0.972 134 D HN 0.303 nan 8.370 nan 0.000 0.482 135 H N -1.991 116.844 119.070 -0.393 0.000 2.592 135 H HA 0.184 4.738 4.556 -0.002 0.000 0.265 135 H C -0.393 174.467 175.328 -0.780 0.000 0.955 135 H CA 0.245 55.922 56.048 -0.619 0.000 1.175 135 H CB 0.335 29.511 29.762 -0.976 0.000 1.433 135 H HN 0.063 nan 8.280 nan 0.000 0.537 136 Y N -0.698 119.456 120.300 -0.243 0.000 2.462 136 Y HA 0.266 4.814 4.550 -0.002 0.000 0.346 136 Y C -1.605 174.166 175.900 -0.214 0.000 0.976 136 Y CA -2.648 55.309 58.100 -0.238 0.000 1.044 136 Y CB 1.732 40.046 38.460 -0.244 0.000 1.230 136 Y HN -0.078 nan 8.280 nan 0.000 0.455 137 P HA -0.037 nan 4.420 nan 0.000 0.217 137 P C -0.058 177.158 177.300 -0.140 0.000 1.151 137 P CA 1.425 64.468 63.100 -0.096 0.000 0.828 137 P CB 0.444 32.097 31.700 -0.078 0.000 0.788 138 N N -1.362 117.226 118.700 -0.186 0.000 2.588 138 N HA 0.278 5.016 4.740 -0.002 0.000 0.298 138 N C -0.103 175.050 175.510 -0.596 0.000 1.718 138 N CA -0.125 52.709 53.050 -0.359 0.000 0.888 138 N CB 0.475 38.770 38.487 -0.320 0.000 1.389 138 N HN -0.026 nan 8.380 nan 0.000 0.491 139 G N -0.240 108.274 108.800 -0.477 0.000 2.476 139 G HA2 0.543 4.502 3.960 -0.002 0.000 0.269 139 G HA3 0.543 4.502 3.960 -0.002 0.000 0.269 139 G C -0.783 173.679 174.900 -0.730 0.000 1.195 139 G CA 0.025 44.832 45.100 -0.489 0.000 0.843 139 G HN 0.076 nan 8.290 nan 0.000 0.545 140 F N -0.474 119.444 119.950 -0.053 0.000 2.588 140 F HA 0.604 5.129 4.527 -0.002 0.000 0.314 140 F C 0.513 176.313 175.800 0.001 0.000 1.069 140 F CA -0.980 57.011 58.000 -0.015 0.000 0.931 140 F CB 2.105 41.109 39.000 0.006 0.000 1.260 140 F HN 0.746 nan 8.300 nan 0.000 0.465 141 C N -0.727 118.692 119.300 0.199 0.000 2.994 141 C HA 0.954 5.412 4.460 -0.002 0.000 0.305 141 C C -0.893 174.132 174.990 0.058 0.000 1.251 141 C CA -0.601 58.494 59.018 0.129 0.000 1.478 141 C CB 1.393 29.208 27.740 0.124 0.000 1.922 141 C HN 0.864 nan 8.230 nan 0.000 0.472 142 T N 1.782 116.332 114.554 -0.005 0.000 2.921 142 T HA 0.633 4.982 4.350 -0.002 0.000 0.297 142 T C -0.857 173.708 174.700 -0.224 0.000 1.013 142 T CA -0.331 61.673 62.100 -0.160 0.000 0.990 142 T CB 1.671 70.395 68.868 -0.239 0.000 1.023 142 T HN 0.786 nan 8.240 nan 0.000 0.447 143 V N 3.990 123.738 119.914 -0.276 0.000 2.448 143 V HA 0.517 4.636 4.120 -0.002 0.000 0.295 143 V C -1.229 174.692 176.094 -0.288 0.000 1.025 143 V CA -0.851 61.355 62.300 -0.157 0.000 0.859 143 V CB 0.905 32.725 31.823 -0.006 0.000 0.988 143 V HN 0.814 nan 8.190 nan 0.000 0.431 144 Y N 1.853 122.186 120.300 0.056 0.000 2.446 144 Y HA 0.766 5.315 4.550 -0.002 0.000 0.338 144 Y C 0.741 176.679 175.900 0.063 0.000 1.055 144 Y CA -0.766 57.364 58.100 0.049 0.000 1.101 144 Y CB 2.161 40.638 38.460 0.029 0.000 1.221 144 Y HN 0.677 nan 8.280 nan 0.000 0.460 145 G N 2.465 111.397 108.800 0.220 0.000 2.644 145 G HA2 0.661 4.620 3.960 -0.002 0.000 0.300 145 G HA3 0.661 4.620 3.960 -0.002 0.000 0.300 145 G C -1.490 173.483 174.900 0.122 0.000 1.395 145 G CA -0.887 44.305 45.100 0.154 0.000 0.964 145 G HN 0.647 nan 8.290 nan 0.000 0.511 146 K N -0.122 120.331 120.400 0.089 0.000 2.578 146 K HA 0.690 5.009 4.320 -0.002 0.000 0.287 146 K C -1.005 175.613 176.600 0.030 0.000 1.010 146 K CA -0.974 55.348 56.287 0.058 0.000 0.889 146 K CB 1.489 34.024 32.500 0.058 0.000 1.514 146 K HN 0.214 nan 8.250 nan 0.000 0.424 147 S N 1.029 116.740 115.700 0.018 0.000 2.438 147 S HA 0.451 4.919 4.470 -0.002 0.000 0.293 147 S C -0.736 173.866 174.600 0.004 0.000 1.141 147 S CA -0.741 57.462 58.200 0.005 0.000 1.080 147 S CB 0.190 63.392 63.200 0.002 0.000 0.978 147 S HN 0.525 nan 8.310 nan 0.000 0.479 148 I N 2.373 122.943 120.570 -0.000 0.000 2.418 148 I HA 0.419 4.588 4.170 -0.002 0.000 0.287 148 I C -0.623 175.490 176.117 -0.007 0.000 1.008 148 I CA -0.087 61.212 61.300 -0.002 0.000 1.104 148 I CB 0.906 38.907 38.000 0.003 0.000 1.264 148 I HN 0.569 nan 8.210 nan 0.000 0.438 149 D N 5.550 125.945 120.400 -0.008 0.000 2.751 149 D HA -0.196 4.442 4.640 -0.002 0.000 0.233 149 D C 1.022 177.316 176.300 -0.010 0.000 1.149 149 D CA 1.542 55.537 54.000 -0.009 0.000 0.682 149 D CB -1.371 39.423 40.800 -0.011 0.000 1.068 149 D HN 1.446 nan 8.370 nan 0.000 0.429 150 G N -0.169 108.626 108.800 -0.009 0.000 2.179 150 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.257 150 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.257 150 G C 0.067 174.958 174.900 -0.015 0.000 1.010 150 G CA 0.597 45.691 45.100 -0.010 0.000 0.736 150 G HN 0.507 nan 8.290 nan 0.000 0.513 151 Q N -0.199 119.591 119.800 -0.017 0.000 2.331 151 Q HA 0.329 4.667 4.340 -0.002 0.000 0.267 151 Q C -0.025 175.958 176.000 -0.028 0.000 1.006 151 Q CA -0.616 55.173 55.803 -0.024 0.000 0.818 151 Q CB 1.151 29.876 28.738 -0.022 0.000 1.276 151 Q HN 0.511 nan 8.270 nan 0.000 0.450 152 Q N 2.226 121.997 119.800 -0.048 0.000 2.286 152 Q HA 0.136 4.475 4.340 -0.002 0.000 0.265 152 Q C -0.330 175.637 176.000 -0.054 0.000 1.080 152 Q CA 0.247 56.012 55.803 -0.064 0.000 0.906 152 Q CB 0.348 29.010 28.738 -0.126 0.000 1.227 152 Q HN 0.529 nan 8.270 nan 0.000 0.409 153 T N -0.232 114.317 114.554 -0.009 0.000 2.861 153 T HA 0.572 4.921 4.350 -0.002 0.000 0.287 153 T C -0.136 174.619 174.700 0.092 0.000 1.003 153 T CA -0.848 61.271 62.100 0.032 0.000 0.977 153 T CB 1.219 70.097 68.868 0.017 0.000 0.996 153 T HN 0.297 nan 8.240 nan 0.000 0.448 154 I N 3.471 124.150 120.570 0.182 0.000 2.359 154 I HA 0.450 4.618 4.170 -0.002 0.000 0.294 154 I C -0.163 176.134 176.117 0.301 0.000 0.987 154 I CA -1.223 60.245 61.300 0.279 0.000 1.225 154 I CB 1.288 39.534 38.000 0.410 0.000 1.366 154 I HN 0.740 nan 8.210 nan 0.000 0.466 155 I N 5.414 126.129 120.570 0.241 0.000 2.410 155 I HA 0.491 4.660 4.170 -0.002 0.000 0.286 155 I C -0.009 176.267 176.117 0.265 0.000 1.009 155 I CA -0.570 60.826 61.300 0.159 0.000 1.111 155 I CB 1.931 39.848 38.000 -0.139 0.000 1.262 155 I HN 0.591 nan 8.210 nan 0.000 0.443 156 A N 5.848 128.867 122.820 0.331 0.000 2.303 156 A HA 0.740 5.058 4.320 -0.002 0.000 0.320 156 A C -0.803 176.986 177.584 0.341 0.000 1.192 156 A CA -0.366 51.877 52.037 0.343 0.000 0.821 156 A CB 0.826 20.097 19.000 0.453 0.000 1.188 156 A HN 0.783 nan 8.150 nan 0.000 0.492 157 C N 2.885 122.333 119.300 0.247 0.000 2.408 157 C HA 0.701 5.160 4.460 -0.002 0.000 0.321 157 C C -0.094 175.055 174.990 0.264 0.000 1.245 157 C CA -0.512 58.641 59.018 0.226 0.000 1.523 157 C CB -0.065 27.586 27.740 -0.148 0.000 2.178 157 C HN 0.722 nan 8.230 nan 0.000 0.488 158 I N 2.831 123.657 120.570 0.428 0.000 2.465 158 I HA 0.501 4.670 4.170 -0.002 0.000 0.291 158 I C -0.268 176.116 176.117 0.444 0.000 1.014 158 I CA -0.154 61.359 61.300 0.356 0.000 1.093 158 I CB 1.630 39.842 38.000 0.353 0.000 1.267 158 I HN 0.604 nan 8.210 nan 0.000 0.431 159 E N 4.268 124.662 120.200 0.325 0.000 2.317 159 E HA 0.600 4.949 4.350 -0.002 0.000 0.270 159 E C -1.803 174.923 176.600 0.209 0.000 0.885 159 E CA -0.362 56.265 56.400 0.379 0.000 0.760 159 E CB 2.563 32.529 29.700 0.443 0.000 1.227 159 E HN 0.520 nan 8.360 nan 0.000 0.434 160 S N 3.290 119.150 115.700 0.266 0.000 2.603 160 S HA 0.412 4.880 4.470 -0.002 0.000 0.274 160 S C -1.442 173.297 174.600 0.230 0.000 1.168 160 S CA -0.691 57.581 58.200 0.120 0.000 0.963 160 S CB 0.496 63.732 63.200 0.061 0.000 1.078 160 S HN 0.610 nan 8.310 nan 0.000 0.477 161 H N 2.424 121.522 119.070 0.047 0.000 2.980 161 H HA 0.628 5.182 4.556 -0.002 0.000 0.367 161 H C -1.743 173.503 175.328 -0.137 0.000 1.206 161 H CA -0.920 55.092 56.048 -0.059 0.000 1.126 161 H CB 1.528 31.104 29.762 -0.310 0.000 1.838 161 H HN 0.424 nan 8.280 nan 0.000 0.552 162 Q N 2.020 121.896 119.800 0.126 0.000 2.294 162 Q HA 0.287 4.625 4.340 -0.002 0.000 0.264 162 Q C -1.650 174.562 176.000 0.353 0.000 0.992 162 Q CA -0.567 55.349 55.803 0.190 0.000 0.747 162 Q CB 1.830 30.807 28.738 0.398 0.000 1.262 162 Q HN 0.406 nan 8.270 nan 0.000 0.452 163 F N 2.247 122.320 119.950 0.204 0.000 2.388 163 F HA 0.378 4.904 4.527 -0.002 0.000 0.358 163 F C 0.693 176.325 175.800 -0.281 0.000 1.122 163 F CA -0.760 57.258 58.000 0.029 0.000 1.056 163 F CB 1.309 40.372 39.000 0.105 0.000 1.155 163 F HN 0.254 nan 8.300 nan 0.000 0.461 164 Q N 5.396 124.934 119.800 -0.437 0.000 3.075 164 Q HA 0.188 4.526 4.340 -0.002 0.000 0.318 164 Q C -2.007 173.652 176.000 -0.569 0.000 0.907 164 Q CA -1.515 53.864 55.803 -0.707 0.000 0.882 164 Q CB 1.795 29.694 28.738 -1.400 0.000 1.386 164 Q HN 0.318 nan 8.270 nan 0.000 0.408 165 P HA -0.184 nan 4.420 nan 0.000 0.218 165 P C 0.788 177.778 177.300 -0.517 0.000 1.148 165 P CA 1.183 64.127 63.100 -0.260 0.000 0.822 165 P CB 0.399 32.022 31.700 -0.129 0.000 0.784 166 K N -0.293 119.824 120.400 -0.473 0.000 2.211 166 K HA -0.070 4.249 4.320 -0.002 0.000 0.203 166 K C 1.361 177.518 176.600 -0.737 0.000 1.050 166 K CA 1.231 57.192 56.287 -0.543 0.000 0.945 166 K CB -0.427 31.890 32.500 -0.305 0.000 0.732 166 K HN 0.281 nan 8.250 nan 0.000 0.451 167 N N -0.188 118.135 118.700 -0.628 0.000 2.230 167 N HA 0.126 4.865 4.740 -0.002 0.000 0.202 167 N C -0.914 174.403 175.510 -0.323 0.000 1.119 167 N CA -0.225 52.597 53.050 -0.381 0.000 0.851 167 N CB 0.294 38.673 38.487 -0.180 0.000 0.990 167 N HN -0.011 nan 8.380 nan 0.000 0.497 168 F N 0.055 119.699 119.950 -0.510 0.000 3.071 168 F HA -0.227 4.298 4.527 -0.002 0.000 0.295 168 F C -0.374 174.818 175.800 -1.012 0.000 0.919 168 F CA 0.231 57.569 58.000 -1.104 0.000 1.050 168 F CB -1.919 36.436 39.000 -1.075 0.000 1.040 168 F HN 0.278 nan 8.300 nan 0.000 0.692 169 W N -0.626 120.466 121.300 -0.347 0.000 3.213 169 W HA 0.741 5.400 4.660 -0.002 0.000 0.318 169 W C -1.316 175.347 176.519 0.240 0.000 1.248 169 W CA -0.867 56.485 57.345 0.013 0.000 1.187 169 W CB 1.453 30.993 29.460 0.134 0.000 1.403 169 W HN -0.125 nan 8.180 nan 0.000 0.556 170 N N 0.242 119.414 118.700 0.786 0.000 2.331 170 N HA 0.612 5.351 4.740 -0.002 0.000 0.280 170 N C -1.174 174.801 175.510 0.775 0.000 1.155 170 N CA -0.447 53.050 53.050 0.745 0.000 0.822 170 N CB 2.395 41.187 38.487 0.509 0.000 1.619 170 N HN 0.804 nan 8.380 nan 0.000 0.476 171 G N 0.124 109.385 108.800 0.768 0.000 2.706 171 G HA2 0.669 4.627 3.960 -0.002 0.000 0.297 171 G HA3 0.669 4.627 3.960 -0.002 0.000 0.297 171 G C -1.375 173.843 174.900 0.530 0.000 1.403 171 G CA -0.516 44.930 45.100 0.577 0.000 0.954 171 G HN 0.530 nan 8.290 nan 0.000 0.500 172 R N 0.659 121.428 120.500 0.449 0.000 2.584 172 R HA 0.443 4.782 4.340 -0.002 0.000 0.276 172 R C -1.833 174.714 176.300 0.412 0.000 1.046 172 R CA -0.945 55.410 56.100 0.425 0.000 0.906 172 R CB 2.080 32.620 30.300 0.400 0.000 1.215 172 R HN 0.587 nan 8.270 nan 0.000 0.449 173 W N 5.900 127.345 121.300 0.241 0.000 2.520 173 W HA 0.556 5.215 4.660 -0.002 0.000 0.323 173 W C -1.382 175.253 176.519 0.193 0.000 1.062 173 W CA -0.741 56.747 57.345 0.238 0.000 1.215 173 W CB 1.403 31.048 29.460 0.308 0.000 1.340 173 W HN 0.639 nan 8.180 nan 0.000 0.516 174 R N 3.200 123.521 120.500 -0.299 0.000 2.686 174 R HA 0.524 4.862 4.340 -0.002 0.000 0.283 174 R C -0.830 175.208 176.300 -0.438 0.000 0.978 174 R CA -0.643 55.336 56.100 -0.201 0.000 0.897 174 R CB 2.331 32.411 30.300 -0.365 0.000 1.192 174 R HN 0.465 nan 8.270 nan 0.000 0.457 175 S N 0.310 116.061 115.700 0.085 0.000 2.540 175 S HA 0.407 4.876 4.470 -0.002 0.000 0.275 175 S C -1.107 173.717 174.600 0.374 0.000 1.123 175 S CA -0.996 57.294 58.200 0.149 0.000 0.907 175 S CB 2.267 65.776 63.200 0.516 0.000 1.081 175 S HN 0.662 nan 8.310 nan 0.000 0.476 176 E N 1.689 121.965 120.200 0.127 0.000 2.191 176 E HA 0.474 4.823 4.350 -0.002 0.000 0.263 176 E C -1.938 174.581 176.600 -0.135 0.000 0.881 176 E CA -0.619 55.901 56.400 0.200 0.000 0.757 176 E CB 1.041 30.907 29.700 0.277 0.000 1.147 176 E HN 0.719 nan 8.360 nan 0.000 0.414 177 W N 3.867 125.176 121.300 0.015 0.000 2.532 177 W HA 0.422 5.081 4.660 -0.002 0.000 0.321 177 W C -0.425 175.904 176.519 -0.318 0.000 1.037 177 W CA -0.715 56.505 57.345 -0.209 0.000 1.220 177 W CB 1.597 30.954 29.460 -0.171 0.000 1.361 177 W HN 0.229 nan 8.180 nan 0.000 0.468 178 K N 3.695 123.897 120.400 -0.329 0.000 2.394 178 K HA 0.490 4.809 4.320 -0.002 0.000 0.260 178 K C -1.393 174.930 176.600 -0.461 0.000 0.967 178 K CA -0.829 55.303 56.287 -0.259 0.000 0.855 178 K CB 1.395 33.793 32.500 -0.170 0.000 1.101 178 K HN 0.204 nan 8.250 nan 0.000 0.433 179 F N 1.451 121.335 119.950 -0.109 0.000 2.388 179 F HA 0.201 4.727 4.527 -0.002 0.000 0.358 179 F C 0.725 176.456 175.800 -0.115 0.000 1.122 179 F CA -0.949 56.907 58.000 -0.240 0.000 1.056 179 F CB 1.640 40.263 39.000 -0.627 0.000 1.155 179 F HN 0.326 nan 8.300 nan 0.000 0.461 180 T N 1.600 116.172 114.554 0.031 0.000 2.801 180 T HA 0.592 4.941 4.350 -0.002 0.000 0.306 180 T C -0.261 174.440 174.700 0.001 0.000 1.020 180 T CA -0.588 61.515 62.100 0.006 0.000 0.948 180 T CB 0.093 68.948 68.868 -0.023 0.000 0.962 180 T HN 0.367 nan 8.240 nan 0.000 0.465 181 I N 4.809 125.354 120.570 -0.041 0.000 2.406 181 I HA 0.229 4.398 4.170 -0.002 0.000 0.293 181 I C 0.676 176.741 176.117 -0.088 0.000 1.101 181 I CA 0.218 61.454 61.300 -0.107 0.000 1.334 181 I CB 0.262 38.054 38.000 -0.348 0.000 1.421 181 I HN 0.846 nan 8.210 nan 0.000 0.513 182 T N 3.852 118.385 114.554 -0.035 0.000 3.135 182 T HA 0.378 4.727 4.350 -0.002 0.000 0.357 182 T C -2.504 172.202 174.700 0.010 0.000 1.112 182 T CA -2.054 60.036 62.100 -0.017 0.000 1.290 182 T CB 0.682 69.546 68.868 -0.006 0.000 1.018 182 T HN 0.058 nan 8.240 nan 0.000 0.527 183 P HA 0.083 nan 4.420 nan 0.000 0.263 183 P C -1.386 175.936 177.300 0.036 0.000 1.175 183 P CA -0.697 62.428 63.100 0.041 0.000 0.761 183 P CB 0.380 32.107 31.700 0.045 0.000 0.794 184 P HA 0.053 nan 4.420 nan 0.000 0.252 184 P C -0.423 176.921 177.300 0.075 0.000 1.218 184 P CA 0.672 63.810 63.100 0.062 0.000 0.807 184 P CB 0.460 32.193 31.700 0.054 0.000 1.072 185 T N 1.086 115.678 114.554 0.062 0.000 2.809 185 T HA 0.596 4.945 4.350 -0.002 0.000 0.296 185 T C -0.194 174.546 174.700 0.066 0.000 1.015 185 T CA -0.393 61.749 62.100 0.070 0.000 0.954 185 T CB 1.521 70.421 68.868 0.053 0.000 0.950 185 T HN 0.033 nan 8.240 nan 0.000 0.450 186 A N 4.283 127.161 122.820 0.096 0.000 2.309 186 A HA 0.486 4.805 4.320 -0.002 0.000 0.290 186 A C 0.414 178.030 177.584 0.053 0.000 1.206 186 A CA -0.729 51.357 52.037 0.081 0.000 0.850 186 A CB 0.346 19.431 19.000 0.142 0.000 1.118 186 A HN 0.658 nan 8.150 nan 0.000 0.523 187 Q N 1.105 120.914 119.800 0.014 0.000 2.327 187 Q HA 0.394 4.732 4.340 -0.002 0.000 0.254 187 Q C -0.576 175.388 176.000 -0.060 0.000 0.952 187 Q CA -0.048 55.747 55.803 -0.013 0.000 0.884 187 Q CB 1.582 30.306 28.738 -0.022 0.000 1.224 187 Q HN 0.448 nan 8.270 nan 0.000 0.422 188 V N 0.938 120.801 119.914 -0.084 0.000 2.540 188 V HA 0.741 4.859 4.120 -0.002 0.000 0.302 188 V C -0.510 175.474 176.094 -0.184 0.000 1.035 188 V CA -0.839 61.347 62.300 -0.191 0.000 0.873 188 V CB 1.712 33.459 31.823 -0.127 0.000 0.992 188 V HN 0.849 nan 8.190 nan 0.000 0.428 189 A N 3.538 126.198 122.820 -0.268 0.000 2.365 189 A HA 1.035 5.354 4.320 -0.002 0.000 0.318 189 A C -0.358 176.961 177.584 -0.442 0.000 1.091 189 A CA -0.189 51.681 52.037 -0.277 0.000 0.763 189 A CB 1.843 20.721 19.000 -0.204 0.000 1.248 189 A HN 1.555 nan 8.150 nan 0.000 0.442 190 A N 0.484 122.965 122.820 -0.564 0.000 2.587 190 A HA 0.799 5.118 4.320 -0.002 0.000 0.293 190 A C -1.451 175.772 177.584 -0.602 0.000 1.087 190 A CA -0.464 51.050 52.037 -0.871 0.000 0.692 190 A CB 1.589 19.386 19.000 -2.005 0.000 1.291 190 A HN 2.091 nan 8.150 nan 0.000 0.407 191 V N 2.232 121.814 119.914 -0.553 0.000 2.577 191 V HA 0.647 4.765 4.120 -0.002 0.000 0.303 191 V C -1.842 174.006 176.094 -0.410 0.000 1.042 191 V CA -0.639 61.426 62.300 -0.390 0.000 0.872 191 V CB 1.347 33.010 31.823 -0.266 0.000 0.998 191 V HN 0.769 nan 8.190 nan 0.000 0.423 192 L N 6.889 127.856 121.223 -0.428 0.000 2.307 192 L HA 0.681 5.019 4.340 -0.002 0.000 0.284 192 L C -0.009 176.599 176.870 -0.435 0.000 1.023 192 L CA -0.246 54.291 54.840 -0.505 0.000 0.810 192 L CB 1.528 43.243 42.059 -0.572 0.000 1.231 192 L HN 0.624 nan 8.230 nan 0.000 0.423 193 K N 4.225 124.328 120.400 -0.495 0.000 2.468 193 K HA 0.735 5.054 4.320 -0.002 0.000 0.252 193 K C -1.277 175.209 176.600 -0.191 0.000 0.932 193 K CA -0.523 55.627 56.287 -0.229 0.000 0.794 193 K CB 2.755 35.124 32.500 -0.217 0.000 1.241 193 K HN 0.390 nan 8.250 nan 0.000 0.428 194 I N 1.774 122.380 120.570 0.060 0.000 2.569 194 I HA 0.341 4.510 4.170 -0.002 0.000 0.296 194 I C -0.835 175.386 176.117 0.173 0.000 1.028 194 I CA -0.772 60.630 61.300 0.170 0.000 1.082 194 I CB 2.277 40.427 38.000 0.250 0.000 1.264 194 I HN 0.531 nan 8.210 nan 0.000 0.429 195 Q N 4.786 124.715 119.800 0.215 0.000 2.284 195 Q HA 0.663 5.001 4.340 -0.002 0.000 0.269 195 Q C -2.233 173.940 176.000 0.287 0.000 1.026 195 Q CA -0.532 55.403 55.803 0.220 0.000 0.831 195 Q CB 2.898 31.747 28.738 0.185 0.000 1.322 195 Q HN 0.521 nan 8.270 nan 0.000 0.419 196 V N 3.526 123.615 119.914 0.292 0.000 2.760 196 V HA 0.451 4.569 4.120 -0.002 0.000 0.309 196 V C -1.122 175.224 176.094 0.420 0.000 1.077 196 V CA -0.643 61.867 62.300 0.351 0.000 0.910 196 V CB 1.987 33.973 31.823 0.272 0.000 1.008 196 V HN 0.832 nan 8.190 nan 0.000 0.424 197 H N 4.051 123.349 119.070 0.381 0.000 2.609 197 H HA 0.536 5.090 4.556 -0.002 0.000 0.344 197 H C -2.134 173.542 175.328 0.581 0.000 1.040 197 H CA -0.540 55.754 56.048 0.410 0.000 1.216 197 H CB 1.814 31.781 29.762 0.341 0.000 1.529 197 H HN 0.729 nan 8.280 nan 0.000 0.519 198 Y N 6.190 126.658 120.300 0.280 0.000 2.376 198 Y HA 0.242 4.790 4.550 -0.002 0.000 0.340 198 Y C -1.322 174.644 175.900 0.110 0.000 0.965 198 Y CA -0.727 57.471 58.100 0.164 0.000 1.078 198 Y CB 0.875 39.411 38.460 0.125 0.000 1.193 198 Y HN 0.687 nan 8.280 nan 0.000 0.452 199 Y N 2.256 122.165 120.300 -0.653 0.000 2.830 199 Y HA 0.412 4.961 4.550 -0.002 0.000 0.248 199 Y C -0.487 175.122 175.900 -0.486 0.000 1.119 199 Y CA -0.875 56.968 58.100 -0.429 0.000 1.164 199 Y CB -0.327 37.923 38.460 -0.350 0.000 1.237 199 Y HN 0.523 nan 8.280 nan 0.000 0.598 200 E N 2.528 122.168 120.200 -0.934 0.000 2.257 200 E HA 0.050 4.399 4.350 -0.002 0.000 0.278 200 E C -0.349 176.065 176.600 -0.310 0.000 1.049 200 E CA 0.013 55.984 56.400 -0.715 0.000 0.876 200 E CB 0.267 29.673 29.700 -0.490 0.000 1.035 200 E HN 0.403 nan 8.360 nan 0.000 0.419 201 D N 2.914 123.148 120.400 -0.276 0.000 2.701 201 D HA -0.212 4.426 4.640 -0.002 0.000 0.235 201 D C -0.056 176.246 176.300 0.004 0.000 1.155 201 D CA 1.528 55.465 54.000 -0.104 0.000 0.649 201 D CB -1.150 39.613 40.800 -0.061 0.000 1.050 201 D HN 0.722 nan 8.370 nan 0.000 0.425 202 G N -0.611 108.198 108.800 0.015 0.000 2.336 202 G HA2 0.411 4.370 3.960 -0.002 0.000 0.286 202 G HA3 0.411 4.370 3.960 -0.002 0.000 0.286 202 G C -1.684 173.307 174.900 0.152 0.000 1.269 202 G CA -0.318 44.843 45.100 0.102 0.000 0.873 202 G HN 0.246 nan 8.290 nan 0.000 0.494 203 N N -0.479 118.349 118.700 0.212 0.000 2.747 203 N HA 0.475 5.213 4.740 -0.002 0.000 0.262 203 N C -1.516 174.175 175.510 0.301 0.000 1.261 203 N CA -0.246 52.984 53.050 0.300 0.000 0.809 203 N CB 1.589 40.219 38.487 0.238 0.000 1.450 203 N HN 0.560 nan 8.380 nan 0.000 0.560 204 V N 3.115 123.266 119.914 0.394 0.000 2.495 204 V HA 0.572 4.691 4.120 -0.002 0.000 0.298 204 V C -0.297 176.019 176.094 0.369 0.000 1.031 204 V CA -0.535 61.953 62.300 0.314 0.000 0.871 204 V CB 1.710 33.691 31.823 0.263 0.000 0.988 204 V HN 0.528 nan 8.190 nan 0.000 0.432 205 Q N 3.183 123.132 119.800 0.249 0.000 2.305 205 Q HA 0.567 4.906 4.340 -0.002 0.000 0.271 205 Q C -1.402 174.696 176.000 0.164 0.000 1.046 205 Q CA -0.874 55.071 55.803 0.236 0.000 0.798 205 Q CB 3.169 32.008 28.738 0.168 0.000 1.286 205 Q HN 0.648 nan 8.270 nan 0.000 0.435 206 L N 2.919 124.252 121.223 0.183 0.000 2.276 206 L HA 0.541 4.880 4.340 -0.002 0.000 0.286 206 L C -1.388 175.570 176.870 0.146 0.000 1.061 206 L CA -0.263 54.665 54.840 0.148 0.000 0.807 206 L CB 1.271 43.442 42.059 0.187 0.000 1.177 206 L HN 0.409 nan 8.230 nan 0.000 0.429 207 V N 4.119 124.101 119.914 0.112 0.000 2.638 207 V HA 0.824 4.942 4.120 -0.002 0.000 0.306 207 V C -0.330 175.832 176.094 0.112 0.000 1.052 207 V CA -0.443 61.926 62.300 0.115 0.000 0.885 207 V CB 1.534 33.415 31.823 0.097 0.000 0.999 207 V HN 0.848 nan 8.190 nan 0.000 0.424 208 S N 2.560 118.345 115.700 0.143 0.000 2.543 208 S HA 0.797 5.265 4.470 -0.002 0.000 0.274 208 S C -1.472 173.256 174.600 0.213 0.000 1.149 208 S CA -0.514 57.780 58.200 0.156 0.000 0.866 208 S CB 1.548 64.855 63.200 0.179 0.000 1.111 208 S HN 1.377 nan 8.310 nan 0.000 0.457 209 H N 0.751 119.873 119.070 0.087 0.000 3.017 209 H HA 0.800 5.354 4.556 -0.002 0.000 0.346 209 H C -1.319 173.892 175.328 -0.195 0.000 1.286 209 H CA -0.864 55.141 56.048 -0.072 0.000 1.120 209 H CB 1.399 31.088 29.762 -0.122 0.000 1.860 209 H HN 0.613 nan 8.280 nan 0.000 0.542 210 K N 1.214 121.368 120.400 -0.410 0.000 2.525 210 K HA 0.281 4.600 4.320 -0.002 0.000 0.254 210 K C -1.712 174.711 176.600 -0.295 0.000 0.934 210 K CA -0.828 55.173 56.287 -0.477 0.000 0.802 210 K CB 1.856 33.863 32.500 -0.822 0.000 1.295 210 K HN 0.724 nan 8.250 nan 0.000 0.433 211 D N 3.610 123.900 120.400 -0.184 0.000 2.177 211 D HA 0.370 5.009 4.640 -0.002 0.000 0.247 211 D C -0.173 176.005 176.300 -0.203 0.000 1.063 211 D CA -0.193 53.699 54.000 -0.179 0.000 0.867 211 D CB 1.155 41.899 40.800 -0.094 0.000 1.168 211 D HN 0.316 nan 8.370 nan 0.000 0.445 212 I N 1.590 122.002 120.570 -0.264 0.000 2.509 212 I HA 0.230 4.398 4.170 -0.002 0.000 0.293 212 I C -0.202 175.809 176.117 -0.177 0.000 1.020 212 I CA -0.922 60.254 61.300 -0.207 0.000 1.088 212 I CB 1.763 39.595 38.000 -0.280 0.000 1.267 212 I HN 0.343 nan 8.210 nan 0.000 0.430 213 Q N 4.570 124.316 119.800 -0.090 0.000 2.347 213 Q HA 0.774 5.113 4.340 -0.002 0.000 0.271 213 Q C -1.636 174.356 176.000 -0.013 0.000 1.064 213 Q CA -0.495 55.268 55.803 -0.067 0.000 0.800 213 Q CB 3.216 31.919 28.738 -0.059 0.000 1.304 213 Q HN 0.525 nan 8.270 nan 0.000 0.438 214 D N 0.603 121.003 120.400 -0.000 0.000 2.851 214 D HA 0.597 5.235 4.640 -0.002 0.000 0.339 214 D C -1.412 174.908 176.300 0.033 0.000 1.347 214 D CA -0.042 53.981 54.000 0.038 0.000 0.888 214 D CB 1.828 42.682 40.800 0.090 0.000 1.431 214 D HN 0.773 nan 8.370 nan 0.000 0.509 215 S N -0.574 115.160 115.700 0.057 0.000 2.541 215 S HA 0.766 5.235 4.470 -0.002 0.000 0.271 215 S C -1.250 173.410 174.600 0.101 0.000 1.133 215 S CA -0.663 57.575 58.200 0.064 0.000 0.876 215 S CB 1.642 64.873 63.200 0.052 0.000 1.105 215 S HN 0.263 nan 8.310 nan 0.000 0.470 216 V N 1.951 121.944 119.914 0.131 0.000 2.656 216 V HA 0.514 4.632 4.120 -0.002 0.000 0.307 216 V C -0.877 175.329 176.094 0.187 0.000 1.051 216 V CA -0.887 61.528 62.300 0.191 0.000 0.893 216 V CB 1.912 33.925 31.823 0.316 0.000 0.999 216 V HN 0.895 nan 8.190 nan 0.000 0.426 217 Q N 2.566 122.464 119.800 0.164 0.000 2.313 217 Q HA 0.372 4.710 4.340 -0.002 0.000 0.266 217 Q C -0.135 175.976 176.000 0.185 0.000 0.989 217 Q CA -0.055 55.834 55.803 0.143 0.000 0.890 217 Q CB 1.592 30.392 28.738 0.103 0.000 1.200 217 Q HN 0.793 nan 8.270 nan 0.000 0.396 218 V N 0.356 120.379 119.914 0.182 0.000 2.435 218 V HA 0.736 4.855 4.120 -0.002 0.000 0.290 218 V C 0.165 176.380 176.094 0.202 0.000 1.030 218 V CA 0.258 62.701 62.300 0.238 0.000 0.881 218 V CB 1.601 33.570 31.823 0.243 0.000 0.983 218 V HN 0.874 nan 8.190 nan 0.000 0.445 219 S N 4.510 120.328 115.700 0.197 0.000 4.149 219 S HA 0.526 4.995 4.470 -0.002 0.000 0.195 219 S C 0.684 175.328 174.600 0.072 0.000 1.092 219 S CA 0.345 58.611 58.200 0.110 0.000 1.650 219 S CB 0.689 63.912 63.200 0.038 0.000 1.076 219 S HN 1.918 nan 8.310 nan 0.000 0.805 220 S N 1.784 117.427 115.700 -0.094 0.000 2.593 220 S HA 0.217 4.686 4.470 -0.002 0.000 0.269 220 S C 0.776 174.975 174.600 -0.669 0.000 1.334 220 S CA 0.279 58.297 58.200 -0.304 0.000 1.015 220 S CB 0.490 63.541 63.200 -0.248 0.000 0.912 220 S HN 0.750 nan 8.310 nan 0.000 0.541 221 D N 1.704 121.409 120.400 -1.159 0.000 2.116 221 D HA -0.173 4.466 4.640 -0.002 0.000 0.193 221 D C 1.722 177.593 176.300 -0.714 0.000 0.998 221 D CA 1.343 54.461 54.000 -1.471 0.000 0.836 221 D CB -1.053 38.909 40.800 -1.396 0.000 0.951 221 D HN 0.352 nan 8.370 nan 0.000 0.449 222 V N 0.098 119.718 119.914 -0.490 0.000 2.548 222 V HA -0.151 3.968 4.120 -0.002 0.000 0.249 222 V C 2.633 178.562 176.094 -0.274 0.000 1.055 222 V CA 1.348 63.453 62.300 -0.324 0.000 1.065 222 V CB -0.415 31.266 31.823 -0.236 0.000 0.681 222 V HN 0.196 nan 8.190 nan 0.000 0.462 223 Q N -0.028 119.617 119.800 -0.259 0.000 2.137 223 Q HA -0.119 4.219 4.340 -0.002 0.000 0.198 223 Q C 2.315 178.195 176.000 -0.199 0.000 0.960 223 Q CA 2.006 57.701 55.803 -0.180 0.000 0.847 223 Q CB -0.222 28.441 28.738 -0.126 0.000 0.915 223 Q HN 0.673 nan 8.270 nan 0.000 0.448 224 T N 0.753 115.138 114.554 -0.281 0.000 2.812 224 T HA -0.020 4.329 4.350 -0.002 0.000 0.264 224 T C 1.842 176.075 174.700 -0.779 0.000 1.042 224 T CA 1.208 63.107 62.100 -0.334 0.000 1.140 224 T CB -0.294 68.485 68.868 -0.148 0.000 0.870 224 T HN 0.356 nan 8.240 nan 0.000 0.445 225 A N 2.645 124.975 122.820 -0.816 0.000 1.883 225 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 225 A C 2.204 179.582 177.584 -0.343 0.000 1.186 225 A CA 2.405 54.003 52.037 -0.733 0.000 0.624 225 A CB -0.661 18.071 19.000 -0.447 0.000 0.822 225 A HN 0.587 nan 8.150 nan 0.000 0.444 226 K N -0.018 120.239 120.400 -0.238 0.000 2.152 226 K HA -0.161 4.157 4.320 -0.002 0.000 0.206 226 K C 1.537 178.098 176.600 -0.065 0.000 1.048 226 K CA 1.917 58.129 56.287 -0.125 0.000 0.933 226 K CB -0.181 32.258 32.500 -0.102 0.000 0.721 226 K HN 0.457 nan 8.250 nan 0.000 0.447 227 E N 0.290 120.467 120.200 -0.037 0.000 2.072 227 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 227 E C 2.029 178.738 176.600 0.182 0.000 0.982 227 E CA 1.072 57.517 56.400 0.075 0.000 0.803 227 E CB -0.382 29.392 29.700 0.123 0.000 0.755 227 E HN 0.425 nan 8.360 nan 0.000 0.453 228 F N 0.742 120.616 119.950 -0.127 0.000 2.043 228 F HA -0.264 4.262 4.527 -0.002 0.000 0.297 228 F C 2.417 178.096 175.800 -0.201 0.000 1.118 228 F CA 0.391 58.274 58.000 -0.194 0.000 1.202 228 F CB -0.260 38.308 39.000 -0.720 0.000 0.965 228 F HN 0.020 nan 8.300 nan 0.000 0.482 229 I N 0.474 121.010 120.570 -0.056 0.000 2.361 229 I HA -0.268 3.901 4.170 -0.002 0.000 0.251 229 I C 2.242 178.182 176.117 -0.295 0.000 1.133 229 I CA 1.390 62.529 61.300 -0.267 0.000 1.413 229 I CB -0.679 37.193 38.000 -0.214 0.000 1.073 229 I HN 0.007 nan 8.210 nan 0.000 0.424 230 K N 0.689 121.012 120.400 -0.128 0.000 2.057 230 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 230 K C 2.150 178.697 176.600 -0.089 0.000 1.049 230 K CA 1.476 57.715 56.287 -0.080 0.000 0.931 230 K CB -0.121 32.373 32.500 -0.011 0.000 0.714 230 K HN 0.258 nan 8.250 nan 0.000 0.440 231 I N 0.862 121.388 120.570 -0.072 0.000 2.315 231 I HA -0.268 3.901 4.170 -0.002 0.000 0.248 231 I C 2.204 178.165 176.117 -0.259 0.000 1.117 231 I CA 0.950 62.212 61.300 -0.062 0.000 1.404 231 I CB -0.191 37.837 38.000 0.047 0.000 1.071 231 I HN 0.187 nan 8.210 nan 0.000 0.419 232 I N 0.774 120.976 120.570 -0.613 0.000 2.113 232 I HA -0.338 3.831 4.170 -0.002 0.000 0.238 232 I C 2.682 178.546 176.117 -0.422 0.000 1.070 232 I CA 1.732 62.415 61.300 -1.028 0.000 1.332 232 I CB -0.468 36.786 38.000 -1.243 0.000 1.044 232 I HN 0.286 nan 8.210 nan 0.000 0.402 233 E N 1.278 121.202 120.200 -0.460 0.000 2.065 233 E HA -0.306 4.043 4.350 -0.002 0.000 0.201 233 E C 2.068 178.701 176.600 0.054 0.000 1.016 233 E CA 1.789 58.105 56.400 -0.141 0.000 0.818 233 E CB -0.139 29.502 29.700 -0.099 0.000 0.749 233 E HN 0.403 nan 8.360 nan 0.000 0.453 234 N N -0.134 118.586 118.700 0.033 0.000 2.069 234 N HA -0.185 4.553 4.740 -0.002 0.000 0.191 234 N C 1.812 177.422 175.510 0.167 0.000 1.031 234 N CA 1.450 54.559 53.050 0.098 0.000 0.852 234 N CB -0.220 38.312 38.487 0.077 0.000 1.018 234 N HN 0.289 nan 8.380 nan 0.000 0.423 235 A N 1.296 124.243 122.820 0.213 0.000 1.898 235 A HA -0.127 4.191 4.320 -0.002 0.000 0.216 235 A C 2.036 179.877 177.584 0.428 0.000 1.181 235 A CA 1.251 53.492 52.037 0.340 0.000 0.620 235 A CB -0.400 18.927 19.000 0.544 0.000 0.819 235 A HN 0.366 nan 8.150 nan 0.000 0.442 236 E N -0.149 120.333 120.200 0.471 0.000 2.072 236 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 236 E C 1.717 178.560 176.600 0.405 0.000 0.985 236 E CA 0.960 57.717 56.400 0.595 0.000 0.801 236 E CB -0.210 29.866 29.700 0.626 0.000 0.750 236 E HN 0.516 nan 8.360 nan 0.000 0.452 237 N N 1.225 120.084 118.700 0.266 0.000 2.120 237 N HA -0.165 4.574 4.740 -0.002 0.000 0.188 237 N C 1.596 177.220 175.510 0.190 0.000 1.024 237 N CA 1.058 54.218 53.050 0.182 0.000 0.852 237 N CB -0.161 38.414 38.487 0.147 0.000 1.003 237 N HN 0.284 nan 8.380 nan 0.000 0.424 238 E N -0.510 119.824 120.200 0.222 0.000 2.072 238 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 238 E C 1.648 178.408 176.600 0.268 0.000 0.985 238 E CA 0.721 57.245 56.400 0.205 0.000 0.801 238 E CB -0.199 29.615 29.700 0.190 0.000 0.750 238 E HN 0.356 nan 8.360 nan 0.000 0.452 239 Y N 2.093 122.510 120.300 0.196 0.000 2.128 239 Y HA -0.259 4.290 4.550 -0.002 0.000 0.284 239 Y C 2.102 178.133 175.900 0.219 0.000 1.154 239 Y CA 1.811 60.038 58.100 0.212 0.000 1.149 239 Y CB -0.311 38.324 38.460 0.291 0.000 0.976 239 Y HN 0.001 nan 8.280 nan 0.000 0.505 240 Q N -1.053 118.851 119.800 0.175 0.000 2.135 240 Q HA -0.175 4.163 4.340 -0.002 0.000 0.204 240 Q C 2.147 178.152 176.000 0.008 0.000 0.981 240 Q CA 2.418 58.234 55.803 0.023 0.000 0.856 240 Q CB -0.318 28.435 28.738 0.025 0.000 0.902 240 Q HN 0.408 nan 8.270 nan 0.000 0.425 241 T N 0.528 115.116 114.554 0.056 0.000 2.746 241 T HA -0.157 4.191 4.350 -0.002 0.000 0.267 241 T C 1.870 176.601 174.700 0.052 0.000 1.039 241 T CA 1.185 63.315 62.100 0.050 0.000 1.142 241 T CB -0.312 68.596 68.868 0.067 0.000 0.866 241 T HN 0.417 nan 8.240 nan 0.000 0.444 242 A N 1.681 124.544 122.820 0.071 0.000 1.877 242 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 242 A C 2.200 179.808 177.584 0.039 0.000 1.186 242 A CA 1.054 53.134 52.037 0.072 0.000 0.620 242 A CB -0.658 18.422 19.000 0.134 0.000 0.822 242 A HN 0.355 nan 8.150 nan 0.000 0.443 243 I N 0.647 121.201 120.570 -0.027 0.000 2.151 243 I HA -0.227 3.942 4.170 -0.002 0.000 0.243 243 I C 2.888 179.098 176.117 0.155 0.000 1.080 243 I CA 2.177 63.483 61.300 0.009 0.000 1.339 243 I CB -1.463 36.495 38.000 -0.071 0.000 1.039 243 I HN 0.512 nan 8.210 nan 0.000 0.409 244 S N 0.379 116.136 115.700 0.095 0.000 2.383 244 S HA -0.173 4.296 4.470 -0.002 0.000 0.227 244 S C 1.829 176.492 174.600 0.105 0.000 1.026 244 S CA 1.192 59.451 58.200 0.098 0.000 0.981 244 S CB -0.275 62.930 63.200 0.008 0.000 0.818 244 S HN 0.515 nan 8.310 nan 0.000 0.472 245 E N 1.150 121.393 120.200 0.072 0.000 2.085 245 E HA -0.138 4.210 4.350 -0.002 0.000 0.194 245 E C 2.001 178.638 176.600 0.061 0.000 0.994 245 E CA 1.337 57.773 56.400 0.060 0.000 0.801 245 E CB -0.247 29.482 29.700 0.048 0.000 0.743 245 E HN 0.527 nan 8.360 nan 0.000 0.453 246 N N 0.230 118.963 118.700 0.055 0.000 2.120 246 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 246 N C 1.603 177.094 175.510 -0.032 0.000 1.024 246 N CA 1.039 54.088 53.050 -0.001 0.000 0.852 246 N CB -0.489 37.973 38.487 -0.041 0.000 1.003 246 N HN 0.244 nan 8.380 nan 0.000 0.424 247 Y N 1.272 121.561 120.300 -0.018 0.000 2.114 247 Y HA -0.249 4.299 4.550 -0.002 0.000 0.282 247 Y C 2.716 178.603 175.900 -0.021 0.000 1.165 247 Y CA 1.661 59.745 58.100 -0.027 0.000 1.148 247 Y CB -0.263 38.172 38.460 -0.042 0.000 0.972 247 Y HN 0.087 nan 8.280 nan 0.000 0.504 248 Q N -0.203 119.683 119.800 0.144 0.000 2.084 248 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 248 Q C 2.135 178.169 176.000 0.056 0.000 0.978 248 Q CA 2.490 58.343 55.803 0.082 0.000 0.844 248 Q CB -0.582 28.191 28.738 0.059 0.000 0.898 248 Q HN 0.386 nan 8.270 nan 0.000 0.426 249 T N 0.217 114.796 114.554 0.042 0.000 2.708 249 T HA -0.136 4.212 4.350 -0.002 0.000 0.266 249 T C 1.781 176.499 174.700 0.030 0.000 1.037 249 T CA 1.629 63.746 62.100 0.030 0.000 1.146 249 T CB -0.221 68.657 68.868 0.017 0.000 0.865 249 T HN 0.280 nan 8.240 nan 0.000 0.435 250 M N 1.322 120.926 119.600 0.007 0.000 2.108 250 M HA -0.122 4.357 4.480 -0.002 0.000 0.261 250 M C 2.705 179.042 176.300 0.063 0.000 1.066 250 M CA 1.728 57.032 55.300 0.006 0.000 1.107 250 M CB -0.380 32.167 32.600 -0.088 0.000 1.356 250 M HN 0.360 nan 8.290 nan 0.000 0.406 251 S N 0.458 116.192 115.700 0.056 0.000 2.395 251 S HA -0.129 4.340 4.470 -0.002 0.000 0.225 251 S C 1.322 175.993 174.600 0.119 0.000 1.027 251 S CA 1.465 59.709 58.200 0.073 0.000 0.965 251 S CB -0.328 62.895 63.200 0.038 0.000 0.812 251 S HN 0.582 nan 8.310 nan 0.000 0.482 252 D N -0.282 120.169 120.400 0.085 0.000 2.360 252 D HA 0.162 4.801 4.640 -0.002 0.000 0.210 252 D C 1.286 177.627 176.300 0.068 0.000 1.047 252 D CA 0.674 54.720 54.000 0.077 0.000 0.854 252 D CB -0.034 40.798 40.800 0.053 0.000 0.936 252 D HN 0.437 nan 8.370 nan 0.000 0.514 253 T N -1.320 113.275 114.554 0.069 0.000 3.361 253 T HA 0.030 4.379 4.350 -0.002 0.000 0.241 253 T C 1.744 176.478 174.700 0.056 0.000 0.998 253 T CA 0.954 63.083 62.100 0.049 0.000 1.215 253 T CB -0.310 68.578 68.868 0.033 0.000 1.196 253 T HN 0.048 nan 8.240 nan 0.000 0.376 254 T N 2.650 117.245 114.554 0.068 0.000 2.708 254 T HA -0.050 4.298 4.350 -0.002 0.000 0.266 254 T C 1.613 176.379 174.700 0.110 0.000 1.037 254 T CA 1.210 63.351 62.100 0.069 0.000 1.146 254 T CB -0.504 68.399 68.868 0.058 0.000 0.865 254 T HN 0.250 nan 8.240 nan 0.000 0.435 255 F N 2.103 122.048 119.950 -0.009 0.000 2.186 255 F HA 0.094 4.619 4.527 -0.002 0.000 0.299 255 F C 2.086 177.885 175.800 -0.001 0.000 1.090 255 F CA 0.924 58.921 58.000 -0.005 0.000 1.307 255 F CB -0.258 38.740 39.000 -0.003 0.000 1.019 255 F HN -0.056 nan 8.300 nan 0.000 0.489 256 K N -0.008 120.367 120.400 -0.041 0.000 2.283 256 K HA -0.027 4.291 4.320 -0.002 0.000 0.202 256 K C 1.921 178.428 176.600 -0.154 0.000 1.048 256 K CA 0.849 57.049 56.287 -0.145 0.000 0.948 256 K CB -0.334 32.157 32.500 -0.016 0.000 0.742 256 K HN 0.314 nan 8.250 nan 0.000 0.458 257 A N 0.572 123.333 122.820 -0.098 0.000 2.238 257 A HA 0.061 4.380 4.320 -0.002 0.000 0.208 257 A C 1.639 179.162 177.584 -0.101 0.000 1.177 257 A CA 0.529 52.520 52.037 -0.077 0.000 0.804 257 A CB -0.157 18.822 19.000 -0.034 0.000 0.823 257 A HN 0.105 nan 8.150 nan 0.000 0.482 258 L N -1.686 119.432 121.223 -0.175 0.000 2.327 258 L HA 0.268 4.606 4.340 -0.002 0.000 0.192 258 L C 1.378 178.147 176.870 -0.168 0.000 1.158 258 L CA 0.240 54.988 54.840 -0.154 0.000 0.813 258 L CB -0.034 41.934 42.059 -0.151 0.000 1.021 258 L HN 0.266 nan 8.230 nan 0.000 0.481 259 R N 0.327 120.668 120.500 -0.265 0.000 2.562 259 R HA 0.399 4.737 4.340 -0.002 0.000 0.298 259 R C -0.648 175.525 176.300 -0.211 0.000 0.961 259 R CA -0.648 55.335 56.100 -0.195 0.000 0.881 259 R CB 1.555 31.759 30.300 -0.162 0.000 1.159 259 R HN 0.109 nan 8.270 nan 0.000 0.450 260 R N 1.714 122.137 120.500 -0.128 0.000 2.774 260 R HA -0.019 4.320 4.340 -0.002 0.000 0.269 260 R C 1.047 177.300 176.300 -0.079 0.000 1.068 260 R CA -0.059 55.981 56.100 -0.099 0.000 1.180 260 R CB 0.603 30.864 30.300 -0.065 0.000 1.077 260 R HN 0.669 nan 8.270 nan 0.000 0.513 261 Q N 0.379 120.148 119.800 -0.052 0.000 2.083 261 Q HA 0.047 4.386 4.340 -0.002 0.000 0.198 261 Q C 0.031 176.026 176.000 -0.009 0.000 0.969 261 Q CA 1.090 56.882 55.803 -0.018 0.000 0.838 261 Q CB 0.364 29.103 28.738 0.000 0.000 0.900 261 Q HN 0.410 nan 8.270 nan 0.000 0.436 262 L N -0.068 121.145 121.223 -0.016 0.000 2.376 262 L HA 0.465 4.803 4.340 -0.002 0.000 0.258 262 L C -2.335 174.518 176.870 -0.028 0.000 1.013 262 L CA -2.513 52.318 54.840 -0.015 0.000 0.822 262 L CB 2.083 44.137 42.059 -0.009 0.000 1.388 262 L HN -0.023 nan 8.230 nan 0.000 0.413 263 P HA -0.016 nan 4.420 nan 0.000 0.271 263 P C 0.833 178.110 177.300 -0.038 0.000 1.233 263 P CA -0.285 62.787 63.100 -0.046 0.000 0.795 263 P CB 0.586 32.248 31.700 -0.063 0.000 0.936 264 V N 0.600 120.491 119.914 -0.039 0.000 2.392 264 V HA -0.245 3.874 4.120 -0.002 0.000 0.249 264 V C 2.258 178.335 176.094 -0.029 0.000 1.059 264 V CA 2.728 65.009 62.300 -0.032 0.000 1.051 264 V CB -1.877 29.928 31.823 -0.031 0.000 0.658 264 V HN 0.797 nan 8.190 nan 0.000 0.455 265 T N -0.233 114.301 114.554 -0.034 0.000 3.139 265 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 265 T C 1.092 175.777 174.700 -0.025 0.000 1.164 265 T CA 0.564 62.646 62.100 -0.031 0.000 1.075 265 T CB -0.843 68.002 68.868 -0.038 0.000 0.904 265 T HN 0.771 nan 8.240 nan 0.000 0.540 266 R N 0.810 121.296 120.500 -0.024 0.000 3.211 266 R HA -0.181 4.158 4.340 -0.002 0.000 0.240 266 R C -0.573 175.719 176.300 -0.014 0.000 0.915 266 R CA 0.965 57.055 56.100 -0.017 0.000 0.621 266 R CB -3.165 27.128 30.300 -0.011 0.000 1.008 266 R HN 0.690 nan 8.270 nan 0.000 0.471 267 T N -2.783 111.758 114.554 -0.021 0.000 2.907 267 T HA 0.516 4.864 4.350 -0.002 0.000 0.292 267 T C -0.059 174.629 174.700 -0.021 0.000 1.043 267 T CA -1.309 60.782 62.100 -0.016 0.000 1.003 267 T CB 2.544 71.400 68.868 -0.020 0.000 1.084 267 T HN 0.245 nan 8.240 nan 0.000 0.483 268 K N 1.039 121.438 120.400 -0.002 0.000 2.286 268 K HA 0.313 4.631 4.320 -0.002 0.000 0.256 268 K C 0.195 176.774 176.600 -0.035 0.000 0.999 268 K CA -0.418 55.874 56.287 0.008 0.000 0.908 268 K CB 0.400 32.934 32.500 0.055 0.000 0.981 268 K HN 0.511 nan 8.250 nan 0.000 0.500 269 I N 1.534 122.053 120.570 -0.084 0.000 2.648 269 I HA -0.110 4.059 4.170 -0.002 0.000 0.284 269 I C 0.528 176.510 176.117 -0.225 0.000 1.153 269 I CA 0.205 61.325 61.300 -0.301 0.000 1.426 269 I CB 0.368 37.933 38.000 -0.726 0.000 1.381 269 I HN 0.488 nan 8.210 nan 0.000 0.571 270 D N 5.832 126.100 120.400 -0.220 0.000 2.411 270 D HA 0.060 4.698 4.640 -0.002 0.000 0.225 270 D C 0.351 176.575 176.300 -0.128 0.000 1.156 270 D CA -0.190 53.756 54.000 -0.091 0.000 0.874 270 D CB 0.422 41.186 40.800 -0.059 0.000 1.034 270 D HN 0.348 nan 8.370 nan 0.000 0.502 271 W N 2.737 124.037 121.300 -0.000 0.000 2.584 271 W HA 0.045 4.704 4.660 -0.002 0.000 0.264 271 W C 1.882 178.401 176.519 -0.000 0.000 1.264 271 W CA 0.056 57.401 57.345 -0.000 0.000 1.306 271 W CB -0.199 29.262 29.460 0.000 0.000 1.110 271 W HN 0.454 nan 8.180 nan 0.000 0.606 272 N N 0.418 119.226 118.700 0.179 0.000 2.142 272 N HA -0.197 4.541 4.740 -0.002 0.000 0.186 272 N C 1.698 177.241 175.510 0.055 0.000 1.023 272 N CA 1.296 54.408 53.050 0.104 0.000 0.852 272 N CB -0.201 38.330 38.487 0.074 0.000 0.998 272 N HN -0.079 nan 8.380 nan 0.000 0.424 273 K N 1.502 121.913 120.400 0.017 0.000 2.097 273 K HA 0.048 4.367 4.320 -0.002 0.000 0.205 273 K C 1.660 178.242 176.600 -0.029 0.000 1.050 273 K CA 0.866 57.144 56.287 -0.015 0.000 0.938 273 K CB -0.188 32.288 32.500 -0.039 0.000 0.718 273 K HN 0.135 nan 8.250 nan 0.000 0.442 274 I N 0.569 121.104 120.570 -0.059 0.000 2.208 274 I HA -0.268 3.900 4.170 -0.002 0.000 0.245 274 I C 1.721 177.847 176.117 0.015 0.000 1.097 274 I CA 1.261 62.521 61.300 -0.066 0.000 1.363 274 I CB -0.168 37.726 38.000 -0.177 0.000 1.051 274 I HN 0.174 nan 8.210 nan 0.000 0.413 275 L N 0.152 121.414 121.223 0.065 0.000 2.552 275 L HA -0.014 4.324 4.340 -0.002 0.000 0.227 275 L C 1.352 178.249 176.870 0.044 0.000 1.146 275 L CA -0.057 54.828 54.840 0.076 0.000 0.858 275 L CB -0.430 41.693 42.059 0.106 0.000 0.969 275 L HN 0.299 nan 8.230 nan 0.000 0.451 276 S N 0.000 115.717 115.700 0.028 0.000 2.498 276 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 276 S CA 0.000 58.211 58.200 0.018 0.000 1.107 276 S CB 0.000 63.209 63.200 0.015 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517