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 3aq0_1_B DATA FIRST_RESID 9 DATA SEQUENCE DPFSLVADEL SLLSNKLREM VLAEVPKLAS AAEYFFKRGV QGKQFRSTIL DATA SEQUENCE LLMATALDVX XXXXXXXXXX XXXXSELRVR QRGIAEITEM IHVASLLHDD DATA SEQUENCE VLDDXXXXXX XXXXXXVMGN KMSVLAGDFL LSRACGALAA LKNTEVVALL DATA SEQUENCE ATAVEHLVTG ETMEITSSTA ARYSMDYYMQ KTYYKTASLI SNSCKAVAVL DATA SEQUENCE TGQTAEVAVL AFEYGRNLGL AFQLIDDILD FTGTSASLGK GSLSDIRHGV DATA SEQUENCE ITAPILFAME EFPQLREVVD QVAADPRNVD IALEYLGKSK GIQRARELAM DATA SEQUENCE EHANLAAAAI GSLPETDNED VKRSRRALID LTHRVITRNK 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.357 176.300 0.096 0.000 2.045 9 D CA 0.000 54.048 54.000 0.081 0.000 0.868 9 D CB 0.000 40.841 40.800 0.069 0.000 0.688 10 P HA -0.183 nan 4.420 nan 0.000 0.218 10 P C 1.373 178.608 177.300 -0.109 0.000 1.154 10 P CA 1.221 64.273 63.100 -0.079 0.000 0.872 10 P CB 0.035 31.611 31.700 -0.208 0.000 0.790 11 F N -0.487 119.463 119.950 -0.001 0.000 2.186 11 F HA -0.125 4.403 4.527 0.001 0.000 0.299 11 F C 2.417 178.216 175.800 -0.001 0.000 1.090 11 F CA 1.329 59.328 58.000 -0.001 0.000 1.307 11 F CB -1.077 37.923 39.000 -0.001 0.000 1.019 11 F HN -0.131 nan 8.300 nan 0.000 0.489 12 S N 0.468 116.277 115.700 0.181 0.000 2.399 12 S HA -0.137 4.334 4.470 0.002 0.000 0.231 12 S C 2.068 176.701 174.600 0.054 0.000 1.022 12 S CA 0.675 58.934 58.200 0.098 0.000 0.983 12 S CB -0.477 62.768 63.200 0.075 0.000 0.803 12 S HN 0.311 nan 8.310 nan 0.000 0.480 13 L N 2.302 123.545 121.223 0.033 0.000 2.275 13 L HA 0.026 4.367 4.340 0.002 0.000 0.215 13 L C 1.052 177.922 176.870 0.000 0.000 1.119 13 L CA 1.394 56.239 54.840 0.007 0.000 0.790 13 L CB -0.250 41.802 42.059 -0.012 0.000 0.919 13 L HN 0.362 nan 8.230 nan 0.000 0.443 14 V N -4.782 115.134 119.914 0.003 0.000 2.991 14 V HA 0.422 4.544 4.120 0.002 0.000 0.355 14 V C 1.858 177.964 176.094 0.021 0.000 1.384 14 V CA 0.240 62.540 62.300 -0.001 0.000 1.171 14 V CB -0.506 31.301 31.823 -0.026 0.000 1.190 14 V HN 0.143 nan 8.190 nan 0.000 0.540 15 A N 0.865 123.706 122.820 0.036 0.000 1.883 15 A HA -0.204 4.117 4.320 0.002 0.000 0.217 15 A C 1.861 179.462 177.584 0.028 0.000 1.186 15 A CA 2.540 54.603 52.037 0.043 0.000 0.624 15 A CB -0.619 18.407 19.000 0.043 0.000 0.822 15 A HN 0.530 nan 8.150 nan 0.000 0.444 16 D N -0.209 120.203 120.400 0.019 0.000 2.160 16 D HA -0.196 4.445 4.640 0.002 0.000 0.189 16 D C 1.892 178.200 176.300 0.012 0.000 1.003 16 D CA 2.037 56.045 54.000 0.013 0.000 0.846 16 D CB -0.467 40.338 40.800 0.009 0.000 0.949 16 D HN 0.634 nan 8.370 nan 0.000 0.446 17 E N -0.057 120.149 120.200 0.010 0.000 2.152 17 E HA -0.005 4.346 4.350 0.002 0.000 0.192 17 E C 2.309 178.916 176.600 0.012 0.000 0.983 17 E CA 0.079 56.483 56.400 0.008 0.000 0.818 17 E CB -0.138 29.563 29.700 0.001 0.000 0.758 17 E HN 0.254 nan 8.360 nan 0.000 0.467 18 L N 0.512 121.747 121.223 0.020 0.000 2.012 18 L HA -0.240 4.101 4.340 0.002 0.000 0.210 18 L C 2.201 179.087 176.870 0.026 0.000 1.073 18 L CA 1.331 56.189 54.840 0.030 0.000 0.748 18 L CB -0.393 41.697 42.059 0.053 0.000 0.891 18 L HN 0.160 nan 8.230 nan 0.000 0.431 19 S N -0.367 115.347 115.700 0.023 0.000 2.368 19 S HA -0.088 4.384 4.470 0.002 0.000 0.224 19 S C 1.945 176.553 174.600 0.013 0.000 1.029 19 S CA 0.697 58.908 58.200 0.018 0.000 0.988 19 S CB -0.140 63.070 63.200 0.017 0.000 0.838 19 S HN 0.241 nan 8.310 nan 0.000 0.462 20 L N 1.331 122.561 121.223 0.011 0.000 2.013 20 L HA -0.155 4.186 4.340 0.002 0.000 0.212 20 L C 2.247 179.122 176.870 0.009 0.000 1.073 20 L CA 1.677 56.522 54.840 0.008 0.000 0.753 20 L CB -1.165 40.898 42.059 0.006 0.000 0.890 20 L HN 0.366 nan 8.230 nan 0.000 0.432 21 L N -1.099 120.130 121.223 0.010 0.000 2.005 21 L HA -0.211 4.130 4.340 0.002 0.000 0.207 21 L C 2.838 179.714 176.870 0.012 0.000 1.072 21 L CA 1.449 56.296 54.840 0.010 0.000 0.744 21 L CB -0.718 41.348 42.059 0.012 0.000 0.895 21 L HN 0.274 nan 8.230 nan 0.000 0.433 22 S N 0.247 115.956 115.700 0.015 0.000 2.374 22 S HA -0.244 4.227 4.470 0.002 0.000 0.227 22 S C 1.838 176.444 174.600 0.011 0.000 1.037 22 S CA 2.054 60.263 58.200 0.015 0.000 1.024 22 S CB -0.280 62.931 63.200 0.018 0.000 0.861 22 S HN 0.390 nan 8.310 nan 0.000 0.456 23 N N 1.132 119.838 118.700 0.010 0.000 2.039 23 N HA -0.027 4.715 4.740 0.002 0.000 0.193 23 N C 1.738 177.252 175.510 0.006 0.000 1.044 23 N CA 1.422 54.476 53.050 0.007 0.000 0.847 23 N CB -0.477 38.014 38.487 0.007 0.000 1.030 23 N HN 0.481 nan 8.380 nan 0.000 0.422 24 K N 0.384 120.787 120.400 0.006 0.000 2.044 24 K HA -0.047 4.274 4.320 0.002 0.000 0.210 24 K C 1.313 177.916 176.600 0.005 0.000 1.049 24 K CA 1.033 57.323 56.287 0.005 0.000 0.927 24 K CB -0.225 32.278 32.500 0.005 0.000 0.713 24 K HN 0.151 nan 8.250 nan 0.000 0.443 25 L N 0.965 122.192 121.223 0.006 0.000 2.711 25 L HA -0.011 4.330 4.340 0.002 0.000 0.242 25 L C 0.745 177.618 176.870 0.006 0.000 1.153 25 L CA 0.283 55.127 54.840 0.006 0.000 0.898 25 L CB -0.173 41.891 42.059 0.008 0.000 1.044 25 L HN 0.029 nan 8.230 nan 0.000 0.437 26 R N 0.868 121.372 120.500 0.005 0.000 3.782 26 R HA 0.013 4.354 4.340 0.002 0.000 0.291 26 R C 1.236 177.539 176.300 0.004 0.000 1.539 26 R CA -0.057 56.045 56.100 0.004 0.000 1.345 26 R CB 0.129 30.431 30.300 0.004 0.000 1.408 26 R HN 0.441 nan 8.270 nan 0.000 0.654 27 E N 0.056 120.258 120.200 0.004 0.000 2.340 27 E HA -0.033 4.318 4.350 0.002 0.000 0.194 27 E C 1.413 178.015 176.600 0.003 0.000 0.996 27 E CA 0.253 56.655 56.400 0.003 0.000 0.869 27 E CB 0.286 29.988 29.700 0.003 0.000 0.835 27 E HN 0.168 nan 8.360 nan 0.000 0.493 28 M N 1.188 120.790 119.600 0.003 0.000 2.287 28 M HA 0.103 4.584 4.480 0.002 0.000 0.266 28 M C 1.168 177.470 176.300 0.004 0.000 1.079 28 M CA 0.403 55.705 55.300 0.004 0.000 1.146 28 M CB 0.213 32.815 32.600 0.003 0.000 1.374 28 M HN -0.020 nan 8.290 nan 0.000 0.435 29 V N 0.331 120.247 119.914 0.004 0.000 3.489 29 V HA 0.077 4.198 4.120 0.002 0.000 0.297 29 V C 1.699 177.795 176.094 0.003 0.000 1.071 29 V CA -0.035 62.267 62.300 0.004 0.000 1.074 29 V CB 1.454 33.279 31.823 0.003 0.000 1.188 29 V HN 0.548 nan 8.190 nan 0.000 0.458 30 L N 0.011 121.235 121.223 0.003 0.000 6.079 30 L HA -0.251 4.090 4.340 0.002 0.000 0.053 30 L C 0.999 177.871 176.870 0.002 0.000 2.692 30 L CA 0.985 55.827 54.840 0.002 0.000 1.472 30 L CB -1.491 40.569 42.059 0.002 0.000 2.948 30 L HN 0.955 nan 8.230 nan 0.000 1.052 31 A N 1.398 124.219 122.820 0.002 0.000 2.583 31 A HA 0.200 4.521 4.320 0.002 0.000 0.249 31 A C 0.909 178.495 177.584 0.003 0.000 1.035 31 A CA 1.171 53.209 52.037 0.002 0.000 0.777 31 A CB -0.125 18.875 19.000 0.002 0.000 0.942 31 A HN 0.764 nan 8.150 nan 0.000 0.516 32 E N -0.053 120.149 120.200 0.003 0.000 4.157 32 E HA -0.177 4.174 4.350 0.002 0.000 0.351 32 E C 0.737 177.341 176.600 0.007 0.000 0.691 32 E CA 1.022 57.425 56.400 0.005 0.000 1.380 32 E CB -2.773 26.931 29.700 0.006 0.000 1.727 32 E HN 0.559 nan 8.360 nan 0.000 0.402 33 V N 0.400 120.317 119.914 0.005 0.000 2.283 33 V HA -0.040 4.081 4.120 0.002 0.000 0.243 33 V C -1.012 175.086 176.094 0.007 0.000 1.039 33 V CA 2.230 64.534 62.300 0.006 0.000 1.016 33 V CB -0.977 30.849 31.823 0.004 0.000 0.650 33 V HN 0.159 nan 8.190 nan 0.000 0.449 34 P HA 0.106 nan 4.420 nan 0.000 0.288 34 P C 0.215 177.519 177.300 0.007 0.000 1.291 34 P CA -0.172 62.931 63.100 0.005 0.000 0.766 34 P CB 0.062 31.762 31.700 -0.000 0.000 1.242 35 K N -1.840 118.563 120.400 0.004 0.000 3.274 35 K HA -0.203 4.118 4.320 0.002 0.000 0.300 35 K C 0.998 177.612 176.600 0.025 0.000 1.230 35 K CA 0.969 57.262 56.287 0.009 0.000 0.884 35 K CB -2.516 29.989 32.500 0.008 0.000 1.242 35 K HN 0.338 nan 8.250 nan 0.000 0.467 36 L N -2.929 118.310 121.223 0.027 0.000 2.291 36 L HA 0.139 4.480 4.340 0.002 0.000 0.214 36 L C 2.364 179.264 176.870 0.050 0.000 1.120 36 L CA 1.594 56.462 54.840 0.046 0.000 0.799 36 L CB -0.371 41.713 42.059 0.041 0.000 0.925 36 L HN 0.149 nan 8.230 nan 0.000 0.446 37 A N 0.063 122.893 122.820 0.016 0.000 2.042 37 A HA -0.233 4.088 4.320 0.002 0.000 0.222 37 A C 2.462 180.015 177.584 -0.053 0.000 1.167 37 A CA 2.006 54.030 52.037 -0.021 0.000 0.649 37 A CB -1.038 17.936 19.000 -0.044 0.000 0.809 37 A HN 0.573 nan 8.150 nan 0.000 0.457 38 S N -0.439 115.260 115.700 -0.002 0.000 2.372 38 S HA -0.204 4.267 4.470 0.002 0.000 0.227 38 S C 2.333 177.034 174.600 0.168 0.000 1.044 38 S CA 1.547 59.779 58.200 0.054 0.000 1.050 38 S CB -0.556 62.787 63.200 0.238 0.000 0.901 38 S HN 0.900 nan 8.310 nan 0.000 0.447 39 A N 1.365 124.299 122.820 0.190 0.000 1.892 39 A HA -0.031 4.290 4.320 0.002 0.000 0.218 39 A C 2.370 180.148 177.584 0.323 0.000 1.188 39 A CA 2.064 54.247 52.037 0.243 0.000 0.631 39 A CB -1.210 17.923 19.000 0.223 0.000 0.822 39 A HN 0.575 nan 8.150 nan 0.000 0.447 40 A N -0.124 122.817 122.820 0.201 0.000 1.930 40 A HA -0.115 4.206 4.320 0.002 0.000 0.217 40 A C 1.979 179.416 177.584 -0.245 0.000 1.175 40 A CA 1.989 54.136 52.037 0.183 0.000 0.627 40 A CB -0.516 18.529 19.000 0.075 0.000 0.815 40 A HN 0.730 nan 8.150 nan 0.000 0.443 41 E N -1.243 118.729 120.200 -0.379 0.000 2.106 41 E HA -0.214 4.137 4.350 0.002 0.000 0.192 41 E C 1.601 177.934 176.600 -0.445 0.000 0.984 41 E CA 1.550 57.589 56.400 -0.602 0.000 0.806 41 E CB -0.513 28.837 29.700 -0.583 0.000 0.750 41 E HN 0.642 nan 8.360 nan 0.000 0.458 42 Y N -0.661 119.605 120.300 -0.056 0.000 2.242 42 Y HA -0.045 4.507 4.550 0.003 0.000 0.291 42 Y C 1.861 177.760 175.900 -0.000 0.000 1.137 42 Y CA 1.099 59.163 58.100 -0.060 0.000 1.181 42 Y CB -0.469 37.904 38.460 -0.145 0.000 0.989 42 Y HN 0.087 nan 8.280 nan 0.000 0.527 43 F N -1.150 118.973 119.950 0.288 0.000 2.102 43 F HA -0.215 4.313 4.527 0.002 0.000 0.298 43 F C 1.973 178.001 175.800 0.380 0.000 1.105 43 F CA 1.258 59.441 58.000 0.305 0.000 1.239 43 F CB -0.859 38.321 39.000 0.299 0.000 0.991 43 F HN -0.035 nan 8.300 nan 0.000 0.474 44 F N 0.279 120.348 119.950 0.198 0.000 2.102 44 F HA -0.156 4.372 4.527 0.002 0.000 0.298 44 F C 2.292 178.136 175.800 0.072 0.000 1.105 44 F CA 0.905 58.970 58.000 0.108 0.000 1.239 44 F CB -1.497 37.533 39.000 0.049 0.000 0.991 44 F HN -0.104 nan 8.300 nan 0.000 0.474 45 K N 0.584 121.138 120.400 0.257 0.000 2.057 45 K HA -0.139 4.182 4.320 0.002 0.000 0.207 45 K C 1.396 178.073 176.600 0.129 0.000 1.049 45 K CA 0.833 57.204 56.287 0.139 0.000 0.931 45 K CB -0.170 32.365 32.500 0.059 0.000 0.714 45 K HN 0.242 nan 8.250 nan 0.000 0.440 46 R N -0.986 119.596 120.500 0.137 0.000 3.050 46 R HA -0.245 4.096 4.340 0.002 0.000 0.710 46 R C 1.003 177.344 176.300 0.068 0.000 0.243 46 R CA 1.446 57.599 56.100 0.090 0.000 2.163 46 R CB -1.268 29.088 30.300 0.093 0.000 0.643 46 R HN 0.391 nan 8.270 nan 0.000 0.687 47 G N -0.964 107.868 108.800 0.053 0.000 3.846 47 G HA2 0.493 4.454 3.960 0.002 0.000 0.281 47 G HA3 0.493 4.454 3.960 0.002 0.000 0.281 47 G C -0.868 174.050 174.900 0.030 0.000 1.384 47 G CA 0.213 45.337 45.100 0.039 0.000 0.641 47 G HN 0.473 nan 8.290 nan 0.000 0.458 48 V N 0.342 120.276 119.914 0.033 0.000 3.935 48 V HA 0.099 4.220 4.120 0.002 0.000 0.338 48 V C 1.504 177.612 176.094 0.023 0.000 2.004 48 V CA 1.037 63.346 62.300 0.014 0.000 0.951 48 V CB 0.422 32.250 31.823 0.009 0.000 0.790 48 V HN 0.573 nan 8.190 nan 0.000 0.459 49 Q N 1.058 120.871 119.800 0.022 0.000 2.084 49 Q HA 0.306 4.647 4.340 0.002 0.000 0.202 49 Q C 0.562 176.564 176.000 0.003 0.000 0.978 49 Q CA 2.077 57.900 55.803 0.034 0.000 0.844 49 Q CB -0.022 28.730 28.738 0.023 0.000 0.898 49 Q HN 1.512 nan 8.270 nan 0.000 0.426 50 G N -0.803 107.971 108.800 -0.044 0.000 2.646 50 G HA2 0.376 4.337 3.960 0.002 0.000 0.291 50 G HA3 0.376 4.337 3.960 0.002 0.000 0.291 50 G C -1.092 173.702 174.900 -0.175 0.000 1.445 50 G CA -0.703 44.334 45.100 -0.105 0.000 0.814 50 G HN 0.048 nan 8.290 nan 0.000 0.495 51 K N -0.172 120.014 120.400 -0.358 0.000 2.426 51 K HA 0.221 4.542 4.320 0.002 0.000 0.193 51 K C 0.930 177.313 176.600 -0.361 0.000 1.028 51 K CA 0.102 56.097 56.287 -0.487 0.000 1.047 51 K CB 0.224 32.067 32.500 -1.096 0.000 0.821 51 K HN 0.540 nan 8.250 nan 0.000 0.513 52 Q N -0.791 118.842 119.800 -0.278 0.000 2.475 52 Q HA -0.209 4.132 4.340 0.002 0.000 0.280 52 Q C 0.039 176.073 176.000 0.058 0.000 1.234 52 Q CA 0.007 55.749 55.803 -0.101 0.000 0.873 52 Q CB -1.379 27.342 28.738 -0.028 0.000 1.256 52 Q HN 0.243 nan 8.270 nan 0.000 0.475 53 F N -0.651 119.223 119.950 -0.126 0.000 2.171 53 F HA -0.112 4.416 4.527 0.001 0.000 0.300 53 F C 2.273 177.964 175.800 -0.183 0.000 1.090 53 F CA 1.736 59.637 58.000 -0.164 0.000 1.293 53 F CB -0.383 38.457 39.000 -0.267 0.000 1.013 53 F HN 0.166 nan 8.300 nan 0.000 0.486 54 R N -0.606 119.871 120.500 -0.038 0.000 2.115 54 R HA -0.058 4.283 4.340 0.002 0.000 0.226 54 R C 2.394 178.670 176.300 -0.040 0.000 1.100 54 R CA 1.245 57.293 56.100 -0.087 0.000 0.980 54 R CB -0.404 29.800 30.300 -0.161 0.000 0.875 54 R HN 0.104 nan 8.270 nan 0.000 0.445 55 S N -0.363 115.321 115.700 -0.027 0.000 2.377 55 S HA -0.075 4.396 4.470 0.002 0.000 0.223 55 S C 1.797 176.400 174.600 0.006 0.000 1.030 55 S CA 1.359 59.550 58.200 -0.015 0.000 0.970 55 S CB -0.035 63.153 63.200 -0.019 0.000 0.830 55 S HN 0.337 nan 8.310 nan 0.000 0.473 56 T N 2.871 117.444 114.554 0.031 0.000 2.607 56 T HA -0.085 4.266 4.350 0.002 0.000 0.267 56 T C 1.723 176.437 174.700 0.022 0.000 1.049 56 T CA 1.418 63.541 62.100 0.038 0.000 1.162 56 T CB -0.517 68.395 68.868 0.075 0.000 0.863 56 T HN 0.282 nan 8.240 nan 0.000 0.424 57 I N 0.550 121.137 120.570 0.028 0.000 2.194 57 I HA -0.189 3.982 4.170 0.002 0.000 0.246 57 I C 2.260 178.390 176.117 0.022 0.000 1.093 57 I CA 1.344 62.672 61.300 0.047 0.000 1.355 57 I CB -0.328 37.721 38.000 0.083 0.000 1.046 57 I HN 0.218 nan 8.210 nan 0.000 0.413 58 L N -0.251 120.978 121.223 0.010 0.000 2.109 58 L HA -0.177 4.164 4.340 0.002 0.000 0.207 58 L C 2.418 179.282 176.870 -0.009 0.000 1.086 58 L CA 1.006 55.846 54.840 0.000 0.000 0.760 58 L CB -0.359 41.697 42.059 -0.005 0.000 0.910 58 L HN 0.245 nan 8.230 nan 0.000 0.437 59 L N -0.741 120.477 121.223 -0.008 0.000 2.093 59 L HA -0.194 4.147 4.340 0.002 0.000 0.208 59 L C 2.467 179.325 176.870 -0.019 0.000 1.085 59 L CA 1.003 55.836 54.840 -0.012 0.000 0.755 59 L CB -0.381 41.674 42.059 -0.006 0.000 0.904 59 L HN 0.254 nan 8.230 nan 0.000 0.435 60 L N -0.984 120.225 121.223 -0.023 0.000 2.046 60 L HA -0.249 4.092 4.340 0.002 0.000 0.208 60 L C 2.640 179.470 176.870 -0.067 0.000 1.077 60 L CA 1.170 55.986 54.840 -0.041 0.000 0.747 60 L CB -0.307 41.727 42.059 -0.043 0.000 0.896 60 L HN 0.329 nan 8.230 nan 0.000 0.432 61 M N -0.078 119.479 119.600 -0.072 0.000 2.117 61 M HA -0.135 4.346 4.480 0.002 0.000 0.262 61 M C 2.284 178.550 176.300 -0.056 0.000 1.065 61 M CA 1.994 57.241 55.300 -0.089 0.000 1.114 61 M CB -0.342 32.218 32.600 -0.068 0.000 1.361 61 M HN 0.172 nan 8.290 nan 0.000 0.408 62 A N -1.090 121.709 122.820 -0.035 0.000 1.908 62 A HA -0.182 4.139 4.320 0.002 0.000 0.218 62 A C 2.185 179.753 177.584 -0.027 0.000 1.181 62 A CA 2.406 54.429 52.037 -0.025 0.000 0.627 62 A CB -1.398 17.591 19.000 -0.018 0.000 0.818 62 A HN 0.593 nan 8.150 nan 0.000 0.445 63 T N -0.055 114.481 114.554 -0.031 0.000 2.896 63 T HA 0.153 4.504 4.350 0.002 0.000 0.263 63 T C 1.994 176.672 174.700 -0.037 0.000 1.050 63 T CA 1.039 63.121 62.100 -0.030 0.000 1.140 63 T CB -0.284 68.567 68.868 -0.027 0.000 0.877 63 T HN 0.559 nan 8.240 nan 0.000 0.457 64 A N 0.695 123.483 122.820 -0.054 0.000 2.239 64 A HA 0.311 4.632 4.320 0.002 0.000 0.209 64 A C 0.559 178.111 177.584 -0.054 0.000 1.171 64 A CA 0.496 52.493 52.037 -0.066 0.000 0.768 64 A CB -0.575 18.360 19.000 -0.110 0.000 0.790 64 A HN 0.464 nan 8.150 nan 0.000 0.478 65 L N 0.203 121.402 121.223 -0.040 0.000 2.349 65 L HA 0.349 4.691 4.340 0.002 0.000 0.278 65 L C -1.171 175.687 176.870 -0.020 0.000 0.996 65 L CA -0.977 53.846 54.840 -0.028 0.000 0.825 65 L CB 1.722 43.767 42.059 -0.024 0.000 1.243 65 L HN -0.029 nan 8.230 nan 0.000 0.412 66 D N 1.727 122.117 120.400 -0.016 0.000 2.533 66 D HA 0.180 4.821 4.640 0.002 0.000 0.236 66 D C 0.015 176.309 176.300 -0.010 0.000 1.137 66 D CA 0.440 54.433 54.000 -0.012 0.000 0.867 66 D CB 0.956 41.750 40.800 -0.010 0.000 1.170 66 D HN 0.076 nan 8.370 nan 0.000 0.474 84 E N 0.690 120.886 120.200 -0.007 0.000 2.150 84 E HA -0.102 4.249 4.350 0.002 0.000 0.193 84 E C 1.750 178.345 176.600 -0.008 0.000 0.985 84 E CA 0.886 57.281 56.400 -0.008 0.000 0.814 84 E CB -0.311 29.385 29.700 -0.007 0.000 0.752 84 E HN 0.509 nan 8.360 nan 0.000 0.466 85 L N 1.099 122.318 121.223 -0.008 0.000 2.056 85 L HA -0.082 4.259 4.340 0.002 0.000 0.207 85 L C 2.712 179.577 176.870 -0.009 0.000 1.078 85 L CA 1.419 56.254 54.840 -0.008 0.000 0.749 85 L CB -0.134 41.921 42.059 -0.007 0.000 0.901 85 L HN -0.055 nan 8.230 nan 0.000 0.433 86 R N -1.256 119.238 120.500 -0.009 0.000 2.148 86 R HA -0.077 4.264 4.340 0.002 0.000 0.227 86 R C 2.138 178.432 176.300 -0.010 0.000 1.103 86 R CA 1.307 57.401 56.100 -0.009 0.000 0.983 86 R CB -0.657 29.638 30.300 -0.009 0.000 0.874 86 R HN 0.312 nan 8.270 nan 0.000 0.451 87 V N 0.291 120.199 119.914 -0.010 0.000 2.358 87 V HA -0.225 3.896 4.120 0.002 0.000 0.246 87 V C 2.004 178.090 176.094 -0.012 0.000 1.047 87 V CA 1.900 64.194 62.300 -0.011 0.000 1.035 87 V CB -0.189 31.628 31.823 -0.011 0.000 0.658 87 V HN 0.334 nan 8.190 nan 0.000 0.452 88 R N -0.938 119.555 120.500 -0.011 0.000 2.090 88 R HA -0.112 4.229 4.340 0.002 0.000 0.228 88 R C 2.336 178.630 176.300 -0.011 0.000 1.110 88 R CA 1.288 57.381 56.100 -0.012 0.000 0.973 88 R CB -0.272 30.021 30.300 -0.010 0.000 0.869 88 R HN 0.584 nan 8.270 nan 0.000 0.440 89 Q N 0.277 120.071 119.800 -0.010 0.000 2.020 89 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 89 Q C 2.178 178.171 176.000 -0.011 0.000 0.982 89 Q CA 1.376 57.173 55.803 -0.010 0.000 0.838 89 Q CB -0.113 28.619 28.738 -0.010 0.000 0.899 89 Q HN 0.214 nan 8.270 nan 0.000 0.423 90 R N 0.008 120.501 120.500 -0.013 0.000 2.117 90 R HA -0.162 4.179 4.340 0.002 0.000 0.243 90 R C 2.249 178.539 176.300 -0.017 0.000 1.143 90 R CA 1.284 57.376 56.100 -0.014 0.000 0.968 90 R CB -0.521 29.770 30.300 -0.014 0.000 0.863 90 R HN 0.387 nan 8.270 nan 0.000 0.444 91 G N 0.979 109.769 108.800 -0.017 0.000 2.505 91 G HA2 -0.285 3.676 3.960 0.002 0.000 0.220 91 G HA3 -0.285 3.676 3.960 0.002 0.000 0.220 91 G C 1.397 176.285 174.900 -0.021 0.000 1.145 91 G CA 1.061 46.148 45.100 -0.020 0.000 0.761 91 G HN 0.300 nan 8.290 nan 0.000 0.571 92 I N 1.202 121.762 120.570 -0.017 0.000 2.315 92 I HA -0.115 4.056 4.170 0.002 0.000 0.248 92 I C 3.222 179.329 176.117 -0.017 0.000 1.117 92 I CA 0.816 62.107 61.300 -0.015 0.000 1.404 92 I CB -0.101 37.895 38.000 -0.008 0.000 1.071 92 I HN 0.252 nan 8.210 nan 0.000 0.419 93 A N 0.123 122.932 122.820 -0.018 0.000 1.933 93 A HA -0.255 4.066 4.320 0.002 0.000 0.218 93 A C 2.269 179.837 177.584 -0.025 0.000 1.175 93 A CA 1.849 53.873 52.037 -0.022 0.000 0.628 93 A CB -0.522 18.466 19.000 -0.020 0.000 0.814 93 A HN 0.476 nan 8.150 nan 0.000 0.444 94 E N -0.127 120.058 120.200 -0.025 0.000 2.028 94 E HA -0.149 4.203 4.350 0.002 0.000 0.191 94 E C 1.867 178.448 176.600 -0.031 0.000 0.988 94 E CA 1.222 57.605 56.400 -0.028 0.000 0.799 94 E CB -0.247 29.435 29.700 -0.030 0.000 0.755 94 E HN 0.620 nan 8.360 nan 0.000 0.447 95 I N 0.849 121.399 120.570 -0.033 0.000 2.151 95 I HA -0.332 3.839 4.170 0.002 0.000 0.243 95 I C 2.462 178.562 176.117 -0.029 0.000 1.080 95 I CA 1.653 62.930 61.300 -0.038 0.000 1.339 95 I CB -0.474 37.505 38.000 -0.035 0.000 1.039 95 I HN 0.216 nan 8.210 nan 0.000 0.409 96 T N -0.096 114.445 114.554 -0.022 0.000 2.759 96 T HA -0.169 4.182 4.350 0.002 0.000 0.269 96 T C 1.844 176.547 174.700 0.004 0.000 1.042 96 T CA 1.213 63.304 62.100 -0.015 0.000 1.140 96 T CB -0.171 68.682 68.868 -0.026 0.000 0.864 96 T HN 0.286 nan 8.240 nan 0.000 0.455 97 E N 0.885 121.082 120.200 -0.004 0.000 2.072 97 E HA 0.038 4.389 4.350 0.002 0.000 0.191 97 E C 2.230 178.855 176.600 0.041 0.000 0.985 97 E CA 0.833 57.247 56.400 0.023 0.000 0.801 97 E CB -0.380 29.317 29.700 -0.004 0.000 0.750 97 E HN 0.530 nan 8.360 nan 0.000 0.452 98 M N 0.073 119.672 119.600 -0.003 0.000 2.106 98 M HA -0.184 4.297 4.480 0.002 0.000 0.259 98 M C 2.297 178.577 176.300 -0.034 0.000 1.068 98 M CA 1.399 56.683 55.300 -0.028 0.000 1.100 98 M CB -0.297 32.265 32.600 -0.064 0.000 1.351 98 M HN 0.062 nan 8.290 nan 0.000 0.404 99 I N -1.456 119.102 120.570 -0.020 0.000 2.439 99 I HA -0.258 3.913 4.170 0.002 0.000 0.251 99 I C 2.424 178.531 176.117 -0.016 0.000 1.139 99 I CA 1.067 62.347 61.300 -0.033 0.000 1.438 99 I CB -0.471 37.514 38.000 -0.025 0.000 1.085 99 I HN 0.320 nan 8.210 nan 0.000 0.427 100 H N 0.735 119.768 119.070 -0.062 0.000 2.357 100 H HA -0.112 4.446 4.556 0.002 0.000 0.301 100 H C 2.075 177.374 175.328 -0.048 0.000 1.082 100 H CA 1.860 57.876 56.048 -0.053 0.000 1.342 100 H CB -0.031 29.701 29.762 -0.050 0.000 1.389 100 H HN 0.025 nan 8.280 nan 0.000 0.511 101 V N 0.633 120.486 119.914 -0.101 0.000 2.453 101 V HA -0.159 3.962 4.120 0.002 0.000 0.247 101 V C 2.732 178.736 176.094 -0.151 0.000 1.048 101 V CA 1.390 63.614 62.300 -0.127 0.000 1.049 101 V CB -1.180 30.643 31.823 -0.000 0.000 0.672 101 V HN 0.670 nan 8.190 nan 0.000 0.457 102 A N 0.718 123.443 122.820 -0.159 0.000 1.940 102 A HA -0.240 4.082 4.320 0.002 0.000 0.219 102 A C 2.581 179.958 177.584 -0.346 0.000 1.176 102 A CA 2.373 54.248 52.037 -0.271 0.000 0.631 102 A CB -0.743 18.094 19.000 -0.272 0.000 0.814 102 A HN 0.655 nan 8.150 nan 0.000 0.446 103 S N -0.446 115.111 115.700 -0.239 0.000 2.406 103 S HA -0.030 4.441 4.470 0.002 0.000 0.228 103 S C 1.932 176.446 174.600 -0.143 0.000 1.020 103 S CA 1.163 59.261 58.200 -0.170 0.000 0.965 103 S CB -0.561 62.565 63.200 -0.124 0.000 0.798 103 S HN 0.459 nan 8.310 nan 0.000 0.488 104 L N 0.533 121.628 121.223 -0.214 0.000 2.027 104 L HA -0.030 4.311 4.340 0.002 0.000 0.206 104 L C 2.672 179.508 176.870 -0.057 0.000 1.074 104 L CA 1.301 56.045 54.840 -0.160 0.000 0.745 104 L CB -0.584 41.347 42.059 -0.213 0.000 0.898 104 L HN 0.336 nan 8.230 nan 0.000 0.433 105 L N -1.152 120.042 121.223 -0.048 0.000 1.994 105 L HA -0.271 4.070 4.340 0.002 0.000 0.208 105 L C 2.529 179.477 176.870 0.131 0.000 1.071 105 L CA 1.510 56.370 54.840 0.033 0.000 0.745 105 L CB -0.787 41.291 42.059 0.033 0.000 0.892 105 L HN 0.320 nan 8.230 nan 0.000 0.431 106 H N -0.712 118.349 119.070 -0.015 0.000 2.421 106 H HA -0.149 4.408 4.556 0.002 0.000 0.298 106 H C 1.461 176.781 175.328 -0.013 0.000 1.087 106 H CA 0.769 56.810 56.048 -0.011 0.000 1.330 106 H CB 0.185 29.939 29.762 -0.014 0.000 1.388 106 H HN 0.372 nan 8.280 nan 0.000 0.526 107 D N 0.250 120.713 120.400 0.106 0.000 2.312 107 D HA -0.091 4.551 4.640 0.002 0.000 0.211 107 D C 1.220 177.543 176.300 0.038 0.000 0.964 107 D CA 0.710 54.740 54.000 0.050 0.000 0.877 107 D CB -0.169 40.643 40.800 0.020 0.000 0.924 107 D HN 0.351 nan 8.370 nan 0.000 0.515 108 D N -0.153 120.273 120.400 0.043 0.000 2.355 108 D HA -0.011 4.630 4.640 0.002 0.000 0.218 108 D C 0.170 176.486 176.300 0.027 0.000 1.004 108 D CA 0.073 54.092 54.000 0.031 0.000 0.880 108 D CB 0.425 41.242 40.800 0.028 0.000 0.911 108 D HN -0.003 nan 8.370 nan 0.000 0.528 109 V N 2.818 122.748 119.914 0.028 0.000 2.420 109 V HA -0.080 4.041 4.120 0.002 0.000 0.274 109 V C 0.379 176.474 176.094 0.002 0.000 1.003 109 V CA -0.049 62.255 62.300 0.007 0.000 1.092 109 V CB 0.318 32.129 31.823 -0.020 0.000 1.002 109 V HN 0.036 nan 8.190 nan 0.000 0.473 110 L N 5.250 126.474 121.223 0.001 0.000 2.305 110 L HA 0.378 4.719 4.340 0.002 0.000 0.281 110 L C 1.018 177.886 176.870 -0.003 0.000 1.085 110 L CA 0.411 55.252 54.840 0.001 0.000 0.813 110 L CB 1.207 43.267 42.059 0.002 0.000 1.157 110 L HN 0.595 nan 8.230 nan 0.000 0.436 111 D N 0.861 121.260 120.400 -0.002 0.000 2.290 111 D HA -0.036 4.605 4.640 0.002 0.000 0.224 111 D C 0.571 176.869 176.300 -0.003 0.000 0.967 111 D CA 0.209 54.207 54.000 -0.004 0.000 0.893 111 D CB 0.164 40.962 40.800 -0.003 0.000 1.037 111 D HN 0.693 nan 8.370 nan 0.000 0.477 126 M N 2.787 122.383 119.600 -0.006 0.000 2.326 126 M HA 0.744 5.225 4.480 0.002 0.000 0.306 126 M C 0.411 176.708 176.300 -0.004 0.000 1.054 126 M CA -0.416 54.881 55.300 -0.006 0.000 0.922 126 M CB 1.152 33.749 32.600 -0.006 0.000 1.632 126 M HN 0.673 nan 8.290 nan 0.000 0.436 127 G N 2.219 111.017 108.800 -0.004 0.000 3.233 127 G HA2 0.023 3.984 3.960 0.002 0.000 0.234 127 G HA3 0.023 3.984 3.960 0.002 0.000 0.234 127 G C 0.525 175.430 174.900 0.008 0.000 1.137 127 G CA -0.056 45.044 45.100 0.000 0.000 0.763 127 G HN 0.948 nan 8.290 nan 0.000 0.549 128 N N -0.515 118.188 118.700 0.006 0.000 2.471 128 N HA 0.092 4.833 4.740 0.002 0.000 0.205 128 N C 1.411 176.926 175.510 0.009 0.000 1.251 128 N CA -0.100 52.957 53.050 0.010 0.000 0.843 128 N CB 0.135 38.625 38.487 0.005 0.000 1.044 128 N HN 0.019 nan 8.380 nan 0.000 0.461 129 K N -0.169 120.237 120.400 0.011 0.000 2.284 129 K HA 0.207 4.528 4.320 0.002 0.000 0.198 129 K C 1.755 178.372 176.600 0.029 0.000 1.048 129 K CA 0.448 56.742 56.287 0.013 0.000 0.987 129 K CB 0.140 32.644 32.500 0.008 0.000 0.800 129 K HN 0.129 nan 8.250 nan 0.000 0.486 130 M N 0.197 119.817 119.600 0.033 0.000 2.132 130 M HA -0.037 4.445 4.480 0.002 0.000 0.263 130 M C 1.965 178.309 176.300 0.073 0.000 1.065 130 M CA 1.515 56.844 55.300 0.048 0.000 1.122 130 M CB -0.837 31.790 32.600 0.044 0.000 1.365 130 M HN -0.059 nan 8.290 nan 0.000 0.411 131 S N 0.211 115.956 115.700 0.075 0.000 2.382 131 S HA -0.067 4.404 4.470 0.002 0.000 0.228 131 S C 2.111 176.818 174.600 0.178 0.000 1.027 131 S CA 1.023 59.290 58.200 0.112 0.000 0.991 131 S CB -0.178 63.078 63.200 0.095 0.000 0.823 131 S HN 0.275 nan 8.310 nan 0.000 0.469 132 V N 1.290 121.272 119.914 0.114 0.000 2.323 132 V HA -0.073 4.048 4.120 0.002 0.000 0.244 132 V C 2.207 178.397 176.094 0.160 0.000 1.041 132 V CA 1.179 63.536 62.300 0.094 0.000 1.025 132 V CB -0.571 31.236 31.823 -0.027 0.000 0.656 132 V HN 0.319 nan 8.190 nan 0.000 0.451 133 L N 0.727 122.016 121.223 0.109 0.000 2.027 133 L HA -0.049 4.292 4.340 0.002 0.000 0.206 133 L C 2.521 179.481 176.870 0.150 0.000 1.074 133 L CA 2.318 57.224 54.840 0.110 0.000 0.745 133 L CB -1.072 41.026 42.059 0.065 0.000 0.898 133 L HN 0.258 nan 8.230 nan 0.000 0.433 134 A N -0.964 121.936 122.820 0.134 0.000 1.933 134 A HA -0.079 4.242 4.320 0.002 0.000 0.218 134 A C 2.334 180.019 177.584 0.169 0.000 1.175 134 A CA 1.536 53.661 52.037 0.147 0.000 0.628 134 A CB -1.408 17.662 19.000 0.115 0.000 0.814 134 A HN 0.495 nan 8.150 nan 0.000 0.444 135 G N -0.294 108.590 108.800 0.140 0.000 2.418 135 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 135 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 135 G C 1.140 176.045 174.900 0.008 0.000 1.158 135 G CA 1.197 46.269 45.100 -0.047 0.000 0.771 135 G HN 0.449 nan 8.290 nan 0.000 0.545 136 D N -0.121 120.396 120.400 0.195 0.000 2.144 136 D HA -0.075 4.566 4.640 0.002 0.000 0.200 136 D C 1.934 178.298 176.300 0.106 0.000 0.978 136 D CA 0.334 54.424 54.000 0.150 0.000 0.833 136 D CB -0.355 40.543 40.800 0.163 0.000 0.961 136 D HN 0.294 nan 8.370 nan 0.000 0.470 137 F N 1.364 121.324 119.950 0.017 0.000 2.095 137 F HA -0.154 4.374 4.527 0.002 0.000 0.298 137 F C 2.036 177.824 175.800 -0.020 0.000 1.104 137 F CA 1.232 59.231 58.000 -0.002 0.000 1.232 137 F CB -0.305 38.693 39.000 -0.003 0.000 0.987 137 F HN -0.113 nan 8.300 nan 0.000 0.475 138 L N -0.332 120.844 121.223 -0.079 0.000 2.056 138 L HA -0.217 4.124 4.340 0.002 0.000 0.207 138 L C 2.544 179.293 176.870 -0.201 0.000 1.078 138 L CA 1.112 55.842 54.840 -0.183 0.000 0.749 138 L CB -0.721 41.314 42.059 -0.041 0.000 0.901 138 L HN 0.229 nan 8.230 nan 0.000 0.433 139 L N -0.527 120.613 121.223 -0.139 0.000 2.046 139 L HA -0.207 4.134 4.340 0.002 0.000 0.208 139 L C 2.903 179.700 176.870 -0.122 0.000 1.077 139 L CA 1.579 56.352 54.840 -0.113 0.000 0.747 139 L CB -0.440 41.579 42.059 -0.067 0.000 0.896 139 L HN 0.416 nan 8.230 nan 0.000 0.432 140 S N -0.731 114.885 115.700 -0.139 0.000 2.368 140 S HA -0.168 4.303 4.470 0.002 0.000 0.224 140 S C 2.151 176.630 174.600 -0.202 0.000 1.029 140 S CA 0.467 58.584 58.200 -0.139 0.000 0.988 140 S CB -0.326 62.812 63.200 -0.104 0.000 0.838 140 S HN 0.278 nan 8.310 nan 0.000 0.462 141 R N 1.897 122.187 120.500 -0.351 0.000 2.105 141 R HA 0.098 4.439 4.340 0.002 0.000 0.239 141 R C 2.699 178.877 176.300 -0.202 0.000 1.135 141 R CA 1.450 57.343 56.100 -0.344 0.000 0.967 141 R CB -1.628 28.346 30.300 -0.543 0.000 0.861 141 R HN 0.620 nan 8.270 nan 0.000 0.442 142 A N 0.597 123.313 122.820 -0.174 0.000 1.858 142 A HA -0.198 4.123 4.320 0.002 0.000 0.216 142 A C 2.680 180.212 177.584 -0.088 0.000 1.190 142 A CA 1.740 53.709 52.037 -0.113 0.000 0.617 142 A CB -1.082 17.860 19.000 -0.096 0.000 0.827 142 A HN 0.426 nan 8.150 nan 0.000 0.443 143 C N -0.903 118.346 119.300 -0.085 0.000 2.385 143 C HA -0.102 4.360 4.460 0.002 0.000 0.275 143 C C 3.009 177.962 174.990 -0.063 0.000 1.207 143 C CA 0.794 59.773 59.018 -0.065 0.000 1.760 143 C CB -1.806 25.899 27.740 -0.058 0.000 2.051 143 C HN 0.727 nan 8.230 nan 0.000 0.467 144 G N 0.125 108.878 108.800 -0.079 0.000 2.446 144 G HA2 -0.095 3.866 3.960 0.002 0.000 0.217 144 G HA3 -0.095 3.866 3.960 0.002 0.000 0.217 144 G C 1.829 176.693 174.900 -0.059 0.000 1.168 144 G CA 1.201 46.260 45.100 -0.069 0.000 0.771 144 G HN 0.670 nan 8.290 nan 0.000 0.551 145 A N -0.008 122.772 122.820 -0.067 0.000 1.970 145 A HA 0.309 4.630 4.320 0.002 0.000 0.216 145 A C 2.406 179.965 177.584 -0.042 0.000 1.170 145 A CA 0.772 52.776 52.037 -0.054 0.000 0.645 145 A CB -0.233 18.730 19.000 -0.060 0.000 0.816 145 A HN 0.344 nan 8.150 nan 0.000 0.447 146 L N -0.605 120.592 121.223 -0.044 0.000 2.017 146 L HA -0.201 4.140 4.340 0.002 0.000 0.208 146 L C 3.100 179.953 176.870 -0.029 0.000 1.073 146 L CA 1.145 55.965 54.840 -0.034 0.000 0.745 146 L CB -0.503 41.535 42.059 -0.035 0.000 0.894 146 L HN 0.422 nan 8.230 nan 0.000 0.432 147 A N -0.123 122.678 122.820 -0.031 0.000 1.986 147 A HA -0.227 4.095 4.320 0.002 0.000 0.220 147 A C 2.392 179.962 177.584 -0.023 0.000 1.171 147 A CA 1.905 53.926 52.037 -0.026 0.000 0.640 147 A CB -0.668 18.315 19.000 -0.027 0.000 0.811 147 A HN 0.450 nan 8.150 nan 0.000 0.451 148 A N -1.304 121.500 122.820 -0.025 0.000 2.119 148 A HA 0.243 4.564 4.320 0.002 0.000 0.216 148 A C 1.841 179.413 177.584 -0.019 0.000 1.152 148 A CA 0.997 53.021 52.037 -0.022 0.000 0.708 148 A CB -0.355 18.631 19.000 -0.025 0.000 0.805 148 A HN 0.378 nan 8.150 nan 0.000 0.460 149 L N -0.758 120.454 121.223 -0.019 0.000 2.275 149 L HA -0.034 4.307 4.340 0.002 0.000 0.215 149 L C 0.782 177.644 176.870 -0.013 0.000 1.119 149 L CA 1.163 55.993 54.840 -0.016 0.000 0.790 149 L CB -0.413 41.637 42.059 -0.016 0.000 0.919 149 L HN 0.375 nan 8.230 nan 0.000 0.443 150 K N 0.832 121.224 120.400 -0.014 0.000 3.257 150 K HA -0.238 4.083 4.320 0.002 0.000 0.270 150 K C -0.099 176.495 176.600 -0.010 0.000 0.984 150 K CA 0.484 56.764 56.287 -0.012 0.000 0.739 150 K CB -1.686 30.807 32.500 -0.010 0.000 1.351 150 K HN 0.349 nan 8.250 nan 0.000 0.463 151 N N 0.410 119.104 118.700 -0.011 0.000 2.594 151 N HA 0.041 4.782 4.740 0.002 0.000 0.280 151 N C 0.661 176.165 175.510 -0.009 0.000 1.156 151 N CA 0.303 53.348 53.050 -0.009 0.000 0.831 151 N CB 1.290 39.773 38.487 -0.007 0.000 1.379 151 N HN 0.172 nan 8.380 nan 0.000 0.536 152 T N -0.655 113.894 114.554 -0.010 0.000 2.915 152 T HA -0.043 4.308 4.350 0.002 0.000 0.269 152 T C 1.265 175.959 174.700 -0.010 0.000 1.071 152 T CA 0.920 63.014 62.100 -0.011 0.000 1.132 152 T CB 0.172 69.033 68.868 -0.011 0.000 0.878 152 T HN 0.321 nan 8.240 nan 0.000 0.479 153 E N 0.806 121.002 120.200 -0.008 0.000 2.072 153 E HA -0.079 4.272 4.350 0.002 0.000 0.191 153 E C 2.393 178.992 176.600 -0.002 0.000 0.985 153 E CA 1.290 57.686 56.400 -0.006 0.000 0.801 153 E CB -0.301 29.396 29.700 -0.004 0.000 0.750 153 E HN 0.525 nan 8.360 nan 0.000 0.452 154 V N -0.145 119.768 119.914 -0.001 0.000 2.548 154 V HA -0.136 3.985 4.120 0.002 0.000 0.249 154 V C 2.256 178.347 176.094 -0.005 0.000 1.055 154 V CA 1.265 63.567 62.300 0.002 0.000 1.065 154 V CB -0.159 31.666 31.823 0.003 0.000 0.681 154 V HN 0.037 nan 8.190 nan 0.000 0.462 155 V N 1.337 121.245 119.914 -0.011 0.000 2.332 155 V HA -0.236 3.885 4.120 0.002 0.000 0.248 155 V C 3.096 179.178 176.094 -0.019 0.000 1.055 155 V CA 2.394 64.684 62.300 -0.017 0.000 1.038 155 V CB -1.496 30.316 31.823 -0.019 0.000 0.651 155 V HN 0.706 nan 8.190 nan 0.000 0.450 156 A N -0.521 122.289 122.820 -0.016 0.000 1.933 156 A HA -0.139 4.182 4.320 0.002 0.000 0.218 156 A C 2.214 179.785 177.584 -0.021 0.000 1.175 156 A CA 1.722 53.747 52.037 -0.020 0.000 0.628 156 A CB -0.465 18.525 19.000 -0.017 0.000 0.814 156 A HN 0.516 nan 8.150 nan 0.000 0.444 157 L N -1.162 120.058 121.223 -0.005 0.000 2.072 157 L HA -0.110 4.231 4.340 0.002 0.000 0.205 157 L C 2.420 179.289 176.870 -0.001 0.000 1.079 157 L CA 0.943 55.791 54.840 0.014 0.000 0.752 157 L CB -0.399 41.685 42.059 0.042 0.000 0.906 157 L HN 0.333 nan 8.230 nan 0.000 0.436 158 L N -0.791 120.425 121.223 -0.010 0.000 2.240 158 L HA -0.047 4.294 4.340 0.002 0.000 0.211 158 L C 2.746 179.591 176.870 -0.043 0.000 1.106 158 L CA 0.727 55.554 54.840 -0.022 0.000 0.793 158 L CB -0.569 41.478 42.059 -0.020 0.000 0.927 158 L HN 0.167 nan 8.230 nan 0.000 0.446 159 A N -0.301 122.491 122.820 -0.046 0.000 1.858 159 A HA -0.218 4.103 4.320 0.002 0.000 0.216 159 A C 2.389 179.916 177.584 -0.096 0.000 1.190 159 A CA 2.447 54.449 52.037 -0.059 0.000 0.617 159 A CB -1.001 17.970 19.000 -0.048 0.000 0.827 159 A HN 0.336 nan 8.150 nan 0.000 0.443 160 T N 0.326 114.806 114.554 -0.124 0.000 2.720 160 T HA -0.061 4.291 4.350 0.002 0.000 0.268 160 T C 2.189 176.689 174.700 -0.334 0.000 1.037 160 T CA 1.640 63.586 62.100 -0.258 0.000 1.144 160 T CB -0.499 68.231 68.868 -0.230 0.000 0.864 160 T HN 0.621 nan 8.240 nan 0.000 0.444 161 A N 0.919 123.646 122.820 -0.155 0.000 1.908 161 A HA -0.101 4.220 4.320 0.002 0.000 0.218 161 A C 2.584 180.129 177.584 -0.065 0.000 1.181 161 A CA 1.647 53.635 52.037 -0.081 0.000 0.627 161 A CB -1.068 17.915 19.000 -0.029 0.000 0.818 161 A HN 0.375 nan 8.150 nan 0.000 0.445 162 V N 0.052 119.923 119.914 -0.070 0.000 2.358 162 V HA -0.264 3.858 4.120 0.002 0.000 0.246 162 V C 2.544 178.607 176.094 -0.051 0.000 1.047 162 V CA 2.295 64.565 62.300 -0.050 0.000 1.035 162 V CB -0.723 31.072 31.823 -0.046 0.000 0.658 162 V HN 0.829 nan 8.190 nan 0.000 0.452 163 E N -0.458 119.690 120.200 -0.086 0.000 2.110 163 E HA -0.260 4.091 4.350 0.002 0.000 0.193 163 E C 2.088 178.662 176.600 -0.043 0.000 0.988 163 E CA 1.726 58.080 56.400 -0.077 0.000 0.804 163 E CB -0.211 29.426 29.700 -0.105 0.000 0.745 163 E HN 0.792 nan 8.360 nan 0.000 0.458 164 H N -0.134 118.851 119.070 -0.142 0.000 2.363 164 H HA -0.026 4.531 4.556 0.002 0.000 0.301 164 H C 2.364 177.594 175.328 -0.163 0.000 1.074 164 H CA 0.889 56.799 56.048 -0.230 0.000 1.354 164 H CB 0.170 29.926 29.762 -0.010 0.000 1.397 164 H HN 0.155 nan 8.280 nan 0.000 0.516 165 L N 0.184 121.430 121.223 0.038 0.000 2.042 165 L HA -0.210 4.131 4.340 0.002 0.000 0.210 165 L C 2.472 179.332 176.870 -0.017 0.000 1.076 165 L CA 0.873 55.715 54.840 0.003 0.000 0.749 165 L CB -0.307 41.748 42.059 -0.006 0.000 0.893 165 L HN 0.140 nan 8.230 nan 0.000 0.432 166 V N -0.842 119.056 119.914 -0.027 0.000 2.358 166 V HA -0.272 3.849 4.120 0.002 0.000 0.246 166 V C 2.517 178.576 176.094 -0.059 0.000 1.047 166 V CA 2.284 64.568 62.300 -0.026 0.000 1.035 166 V CB -0.666 31.147 31.823 -0.017 0.000 0.658 166 V HN 0.495 nan 8.190 nan 0.000 0.452 167 T N 0.351 114.827 114.554 -0.131 0.000 2.708 167 T HA -0.130 4.221 4.350 0.002 0.000 0.266 167 T C 1.933 176.551 174.700 -0.137 0.000 1.037 167 T CA 1.602 63.572 62.100 -0.217 0.000 1.146 167 T CB -0.714 67.840 68.868 -0.524 0.000 0.865 167 T HN 0.612 nan 8.240 nan 0.000 0.435 168 G N 1.039 109.789 108.800 -0.083 0.000 2.440 168 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 168 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 168 G C 1.526 176.435 174.900 0.015 0.000 1.154 168 G CA 1.187 46.311 45.100 0.041 0.000 0.767 168 G HN 0.464 nan 8.290 nan 0.000 0.552 169 E N 0.386 120.589 120.200 0.004 0.000 2.072 169 E HA -0.055 4.296 4.350 0.002 0.000 0.191 169 E C 2.670 179.283 176.600 0.021 0.000 0.985 169 E CA 1.512 57.921 56.400 0.014 0.000 0.801 169 E CB -0.673 29.035 29.700 0.013 0.000 0.750 169 E HN 0.289 nan 8.360 nan 0.000 0.452 170 T N 0.651 115.211 114.554 0.010 0.000 2.684 170 T HA -0.198 4.153 4.350 0.002 0.000 0.267 170 T C 1.874 176.604 174.700 0.050 0.000 1.036 170 T CA 1.844 63.956 62.100 0.020 0.000 1.148 170 T CB -0.273 68.597 68.868 0.004 0.000 0.863 170 T HN 0.205 nan 8.240 nan 0.000 0.436 171 M N 0.542 120.176 119.600 0.057 0.000 2.144 171 M HA -0.159 4.322 4.480 0.002 0.000 0.260 171 M C 2.436 178.824 176.300 0.147 0.000 1.067 171 M CA 1.572 56.943 55.300 0.117 0.000 1.095 171 M CB -0.301 32.318 32.600 0.031 0.000 1.365 171 M HN 0.154 nan 8.290 nan 0.000 0.406 172 E N 0.680 120.932 120.200 0.088 0.000 2.106 172 E HA -0.144 4.207 4.350 0.002 0.000 0.192 172 E C 1.616 178.261 176.600 0.076 0.000 0.984 172 E CA 1.067 57.519 56.400 0.087 0.000 0.806 172 E CB -0.102 29.632 29.700 0.057 0.000 0.750 172 E HN 0.364 nan 8.360 nan 0.000 0.458 173 I N 0.364 120.970 120.570 0.059 0.000 2.368 173 I HA -0.019 4.152 4.170 0.002 0.000 0.238 173 I C 0.700 176.840 176.117 0.040 0.000 1.076 173 I CA 1.358 62.683 61.300 0.043 0.000 1.397 173 I CB -1.017 37.002 38.000 0.031 0.000 1.141 173 I HN 0.218 nan 8.210 nan 0.000 0.430 174 T N 1.318 115.899 114.554 0.045 0.000 2.907 174 T HA 0.465 4.816 4.350 0.002 0.000 0.298 174 T C -0.214 174.519 174.700 0.054 0.000 1.017 174 T CA 0.009 62.133 62.100 0.039 0.000 1.118 174 T CB 0.804 69.696 68.868 0.040 0.000 0.948 174 T HN 0.551 nan 8.240 nan 0.000 0.531 175 S N 1.124 116.833 115.700 0.014 0.000 2.658 175 S HA 0.357 4.828 4.470 0.002 0.000 0.312 175 S C -0.388 174.164 174.600 -0.081 0.000 1.006 175 S CA -0.735 57.446 58.200 -0.032 0.000 0.855 175 S CB 0.256 63.427 63.200 -0.048 0.000 1.053 175 S HN 1.550 nan 8.310 nan 0.000 0.455 176 S N 2.121 117.757 115.700 -0.107 0.000 2.593 176 S HA 0.144 4.615 4.470 0.002 0.000 0.300 176 S C 1.798 176.319 174.600 -0.132 0.000 1.267 176 S CA 0.677 58.816 58.200 -0.101 0.000 1.065 176 S CB 0.275 63.412 63.200 -0.106 0.000 0.807 176 S HN 1.882 nan 8.310 nan 0.000 0.499 177 T N 3.211 117.725 114.554 -0.067 0.000 2.699 177 T HA -0.195 4.156 4.350 0.002 0.000 0.268 177 T C 2.044 176.728 174.700 -0.026 0.000 1.036 177 T CA 1.667 63.740 62.100 -0.044 0.000 1.147 177 T CB -1.170 67.734 68.868 0.060 0.000 0.862 177 T HN 1.055 nan 8.240 nan 0.000 0.446 178 A N 2.199 125.026 122.820 0.012 0.000 1.892 178 A HA 0.169 4.490 4.320 0.002 0.000 0.218 178 A C 2.936 180.471 177.584 -0.081 0.000 1.188 178 A CA 2.552 54.612 52.037 0.038 0.000 0.631 178 A CB -1.596 17.407 19.000 0.005 0.000 0.822 178 A HN 0.941 nan 8.150 nan 0.000 0.447 179 A N -0.386 122.279 122.820 -0.258 0.000 1.883 179 A HA -0.215 4.106 4.320 0.002 0.000 0.217 179 A C 2.192 179.460 177.584 -0.528 0.000 1.186 179 A CA 1.617 53.313 52.037 -0.568 0.000 0.624 179 A CB -0.565 17.851 19.000 -0.974 0.000 0.822 179 A HN 0.543 nan 8.150 nan 0.000 0.444 180 R N -1.925 118.296 120.500 -0.465 0.000 2.211 180 R HA -0.172 4.169 4.340 0.002 0.000 0.240 180 R C 0.609 176.605 176.300 -0.507 0.000 1.144 180 R CA 1.466 57.283 56.100 -0.473 0.000 0.992 180 R CB -0.318 29.577 30.300 -0.674 0.000 0.869 180 R HN 0.725 nan 8.270 nan 0.000 0.462 181 Y N -1.100 119.162 120.300 -0.064 0.000 2.524 181 Y HA 0.195 4.745 4.550 -0.000 0.000 0.266 181 Y C 0.535 176.411 175.900 -0.040 0.000 1.180 181 Y CA -0.387 57.682 58.100 -0.050 0.000 1.244 181 Y CB 0.557 38.987 38.460 -0.050 0.000 1.125 181 Y HN -0.196 nan 8.280 nan 0.000 0.524 182 S N 0.410 116.151 115.700 0.067 0.000 2.429 182 S HA 0.236 4.707 4.470 0.002 0.000 0.302 182 S C 1.167 175.837 174.600 0.116 0.000 1.115 182 S CA -0.585 57.667 58.200 0.087 0.000 1.095 182 S CB 0.655 63.910 63.200 0.092 0.000 0.987 182 S HN 0.376 nan 8.310 nan 0.000 0.474 183 M N 4.325 123.950 119.600 0.041 0.000 2.149 183 M HA -0.055 4.426 4.480 0.002 0.000 0.261 183 M C 1.096 177.461 176.300 0.107 0.000 1.064 183 M CA 1.949 57.251 55.300 0.003 0.000 1.102 183 M CB -0.573 31.946 32.600 -0.135 0.000 1.369 183 M HN 0.706 nan 8.290 nan 0.000 0.408 184 D N -1.383 119.081 120.400 0.106 0.000 2.117 184 D HA -0.202 4.439 4.640 0.002 0.000 0.197 184 D C 1.891 178.258 176.300 0.112 0.000 0.987 184 D CA 1.418 55.476 54.000 0.097 0.000 0.829 184 D CB -0.585 40.266 40.800 0.085 0.000 0.961 184 D HN 0.533 nan 8.370 nan 0.000 0.460 185 Y N 0.052 120.375 120.300 0.039 0.000 2.181 185 Y HA -0.311 4.241 4.550 0.003 0.000 0.288 185 Y C 2.347 178.270 175.900 0.039 0.000 1.146 185 Y CA 1.444 59.564 58.100 0.034 0.000 1.164 185 Y CB -0.375 38.109 38.460 0.040 0.000 0.982 185 Y HN -0.020 nan 8.280 nan 0.000 0.515 186 Y N -0.213 120.165 120.300 0.129 0.000 2.165 186 Y HA -0.311 4.240 4.550 0.002 0.000 0.286 186 Y C 2.096 177.970 175.900 -0.043 0.000 1.155 186 Y CA 1.984 60.110 58.100 0.042 0.000 1.164 186 Y CB -0.348 38.120 38.460 0.013 0.000 0.978 186 Y HN 0.104 nan 8.280 nan 0.000 0.513 187 M N -0.008 119.550 119.600 -0.070 0.000 2.200 187 M HA -0.190 4.292 4.480 0.002 0.000 0.265 187 M C 2.079 178.244 176.300 -0.224 0.000 1.066 187 M CA 1.329 56.540 55.300 -0.148 0.000 1.127 187 M CB -1.180 31.420 32.600 0.001 0.000 1.379 187 M HN 0.357 nan 8.290 nan 0.000 0.420 188 Q N 0.416 120.067 119.800 -0.248 0.000 2.030 188 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 188 Q C 2.142 177.873 176.000 -0.449 0.000 0.986 188 Q CA 1.592 57.167 55.803 -0.379 0.000 0.843 188 Q CB -0.363 28.153 28.738 -0.370 0.000 0.904 188 Q HN 0.517 nan 8.270 nan 0.000 0.420 189 K N -0.311 119.855 120.400 -0.390 0.000 2.026 189 K HA -0.125 4.196 4.320 0.002 0.000 0.208 189 K C 2.066 178.506 176.600 -0.266 0.000 1.048 189 K CA 1.701 57.821 56.287 -0.279 0.000 0.929 189 K CB 0.014 32.343 32.500 -0.285 0.000 0.713 189 K HN 0.119 nan 8.250 nan 0.000 0.439 190 T N 0.294 114.606 114.554 -0.404 0.000 2.720 190 T HA -0.207 4.144 4.350 0.002 0.000 0.268 190 T C 1.449 176.016 174.700 -0.222 0.000 1.037 190 T CA 1.597 63.479 62.100 -0.363 0.000 1.144 190 T CB -0.499 68.068 68.868 -0.502 0.000 0.864 190 T HN 0.356 nan 8.240 nan 0.000 0.444 191 Y N 1.114 121.210 120.300 -0.339 0.000 2.097 191 Y HA -0.252 4.299 4.550 0.002 0.000 0.282 191 Y C 2.121 177.897 175.900 -0.207 0.000 1.152 191 Y CA 1.113 59.022 58.100 -0.319 0.000 1.136 191 Y CB -0.760 37.441 38.460 -0.431 0.000 0.975 191 Y HN 0.202 nan 8.280 nan 0.000 0.498 192 Y N 0.562 120.630 120.300 -0.386 0.000 2.128 192 Y HA -0.209 4.341 4.550 0.001 0.000 0.284 192 Y C 2.528 178.264 175.900 -0.273 0.000 1.154 192 Y CA 1.792 59.663 58.100 -0.383 0.000 1.149 192 Y CB -0.870 37.455 38.460 -0.225 0.000 0.976 192 Y HN 0.113 nan 8.280 nan 0.000 0.505 193 K N -1.368 119.003 120.400 -0.048 0.000 2.103 193 K HA -0.047 4.274 4.320 0.002 0.000 0.204 193 K C 1.595 178.162 176.600 -0.054 0.000 1.052 193 K CA 1.740 58.003 56.287 -0.041 0.000 0.945 193 K CB -0.027 32.450 32.500 -0.037 0.000 0.722 193 K HN 0.242 nan 8.250 nan 0.000 0.443 194 T N -1.160 113.332 114.554 -0.104 0.000 2.989 194 T HA 0.179 4.530 4.350 0.002 0.000 0.250 194 T C 1.455 176.085 174.700 -0.117 0.000 0.981 194 T CA 0.338 62.401 62.100 -0.062 0.000 0.980 194 T CB 0.669 69.536 68.868 -0.003 0.000 1.133 194 T HN 0.142 nan 8.240 nan 0.000 0.489 195 A N 0.764 123.455 122.820 -0.215 0.000 2.140 195 A HA 0.324 4.645 4.320 0.002 0.000 0.209 195 A C 2.250 179.646 177.584 -0.313 0.000 1.181 195 A CA 1.072 52.987 52.037 -0.204 0.000 0.824 195 A CB -0.454 18.522 19.000 -0.041 0.000 0.879 195 A HN 0.337 nan 8.150 nan 0.000 0.480 196 S N -0.134 115.222 115.700 -0.574 0.000 2.383 196 S HA -0.136 4.335 4.470 0.002 0.000 0.227 196 S C 1.950 176.481 174.600 -0.115 0.000 1.026 196 S CA 1.553 59.503 58.200 -0.415 0.000 0.981 196 S CB -0.420 62.589 63.200 -0.319 0.000 0.818 196 S HN 0.500 nan 8.310 nan 0.000 0.472 197 L N 1.148 122.309 121.223 -0.104 0.000 2.017 197 L HA 0.103 4.444 4.340 0.002 0.000 0.208 197 L C 2.084 178.921 176.870 -0.055 0.000 1.073 197 L CA 1.738 56.549 54.840 -0.049 0.000 0.745 197 L CB -0.816 41.227 42.059 -0.026 0.000 0.894 197 L HN 0.436 nan 8.230 nan 0.000 0.432 198 I N -0.726 119.789 120.570 -0.092 0.000 2.353 198 I HA -0.196 3.975 4.170 0.002 0.000 0.248 198 I C 2.599 178.662 176.117 -0.090 0.000 1.119 198 I CA 1.601 62.847 61.300 -0.089 0.000 1.417 198 I CB -0.435 37.495 38.000 -0.117 0.000 1.078 198 I HN 0.526 nan 8.210 nan 0.000 0.421 199 S N 0.335 115.932 115.700 -0.171 0.000 2.356 199 S HA -0.183 4.288 4.470 0.002 0.000 0.223 199 S C 1.930 176.488 174.600 -0.071 0.000 1.032 199 S CA 1.440 59.440 58.200 -0.332 0.000 1.005 199 S CB -0.920 61.766 63.200 -0.857 0.000 0.867 199 S HN 0.518 nan 8.310 nan 0.000 0.449 200 N N 1.478 120.217 118.700 0.065 0.000 2.270 200 N HA 0.069 4.810 4.740 0.002 0.000 0.181 200 N C 1.823 177.400 175.510 0.111 0.000 1.016 200 N CA 1.183 54.350 53.050 0.196 0.000 0.870 200 N CB -0.377 38.205 38.487 0.157 0.000 0.979 200 N HN 0.459 nan 8.380 nan 0.000 0.431 201 S N 0.381 116.111 115.700 0.050 0.000 2.357 201 S HA -0.055 4.416 4.470 0.002 0.000 0.221 201 S C 2.308 176.935 174.600 0.044 0.000 1.031 201 S CA 0.455 58.674 58.200 0.031 0.000 0.982 201 S CB -0.219 62.983 63.200 0.003 0.000 0.853 201 S HN 0.415 nan 8.310 nan 0.000 0.458 202 C N 1.676 121.007 119.300 0.051 0.000 2.413 202 C HA -0.073 4.388 4.460 0.002 0.000 0.276 202 C C 2.701 177.748 174.990 0.095 0.000 1.236 202 C CA 0.949 60.009 59.018 0.070 0.000 1.735 202 C CB -0.911 26.885 27.740 0.094 0.000 2.031 202 C HN 0.602 nan 8.230 nan 0.000 0.474 203 K N 0.815 121.305 120.400 0.151 0.000 2.097 203 K HA -0.124 4.197 4.320 0.002 0.000 0.206 203 K C 2.090 178.748 176.600 0.096 0.000 1.049 203 K CA 1.491 57.878 56.287 0.167 0.000 0.933 203 K CB -0.273 32.392 32.500 0.276 0.000 0.717 203 K HN 0.429 nan 8.250 nan 0.000 0.442 204 A N 0.440 123.307 122.820 0.079 0.000 1.933 204 A HA -0.119 4.202 4.320 0.002 0.000 0.218 204 A C 2.204 179.806 177.584 0.030 0.000 1.175 204 A CA 1.585 53.649 52.037 0.045 0.000 0.628 204 A CB -0.585 18.434 19.000 0.032 0.000 0.814 204 A HN 0.177 nan 8.150 nan 0.000 0.444 205 V N -0.287 119.645 119.914 0.030 0.000 2.427 205 V HA -0.223 3.898 4.120 0.002 0.000 0.248 205 V C 3.041 179.144 176.094 0.015 0.000 1.051 205 V CA 1.800 64.109 62.300 0.016 0.000 1.048 205 V CB -1.089 30.740 31.823 0.010 0.000 0.666 205 V HN 0.630 nan 8.190 nan 0.000 0.456 206 A N -0.206 122.630 122.820 0.027 0.000 1.865 206 A HA -0.185 4.136 4.320 0.002 0.000 0.217 206 A C 2.384 179.979 177.584 0.019 0.000 1.191 206 A CA 2.277 54.329 52.037 0.024 0.000 0.623 206 A CB -0.763 18.262 19.000 0.041 0.000 0.826 206 A HN 0.332 nan 8.150 nan 0.000 0.444 207 V N -0.569 119.359 119.914 0.023 0.000 2.358 207 V HA -0.205 3.917 4.120 0.002 0.000 0.246 207 V C 2.488 178.586 176.094 0.007 0.000 1.047 207 V CA 1.837 64.145 62.300 0.014 0.000 1.035 207 V CB -0.715 31.117 31.823 0.015 0.000 0.658 207 V HN 0.511 nan 8.190 nan 0.000 0.452 208 L N 0.230 121.457 121.223 0.007 0.000 2.046 208 L HA -0.142 4.199 4.340 0.002 0.000 0.208 208 L C 2.394 179.264 176.870 -0.000 0.000 1.077 208 L CA 2.240 57.081 54.840 0.002 0.000 0.747 208 L CB -0.934 41.126 42.059 0.000 0.000 0.896 208 L HN 0.343 nan 8.230 nan 0.000 0.432 209 T N -0.498 114.056 114.554 0.000 0.000 3.163 209 T HA 0.137 4.488 4.350 0.002 0.000 0.260 209 T C 1.248 175.947 174.700 -0.002 0.000 1.156 209 T CA 0.733 62.832 62.100 -0.002 0.000 1.072 209 T CB -0.572 68.293 68.868 -0.004 0.000 0.937 209 T HN 0.608 nan 8.240 nan 0.000 0.528 210 G N 1.571 110.371 108.800 0.000 0.000 2.160 210 G HA2 -0.233 3.728 3.960 0.002 0.000 0.251 210 G HA3 -0.233 3.728 3.960 0.002 0.000 0.251 210 G C 0.052 174.953 174.900 0.000 0.000 1.008 210 G CA -0.311 44.789 45.100 -0.000 0.000 0.724 210 G HN 0.416 nan 8.290 nan 0.000 0.514 211 Q N 0.443 120.245 119.800 0.002 0.000 2.535 211 Q HA 0.414 4.755 4.340 0.002 0.000 0.228 211 Q C 1.374 177.376 176.000 0.004 0.000 1.062 211 Q CA 0.717 56.522 55.803 0.003 0.000 0.967 211 Q CB 0.387 29.128 28.738 0.006 0.000 1.273 211 Q HN 0.723 nan 8.270 nan 0.000 0.554 212 T N -2.786 111.770 114.554 0.004 0.000 2.813 212 T HA 0.315 4.666 4.350 0.002 0.000 0.297 212 T C 1.267 175.969 174.700 0.004 0.000 1.036 212 T CA -0.071 62.030 62.100 0.002 0.000 1.044 212 T CB 0.768 69.637 68.868 0.002 0.000 0.993 212 T HN 0.551 nan 8.240 nan 0.000 0.535 213 A N 0.861 123.681 122.820 -0.001 0.000 1.948 213 A HA -0.108 4.213 4.320 0.002 0.000 0.220 213 A C 2.367 179.950 177.584 -0.002 0.000 1.177 213 A CA 1.494 53.527 52.037 -0.005 0.000 0.636 213 A CB -0.868 18.125 19.000 -0.012 0.000 0.815 213 A HN 0.917 nan 8.150 nan 0.000 0.449 214 E N -0.390 119.811 120.200 0.002 0.000 2.152 214 E HA -0.063 4.288 4.350 0.002 0.000 0.192 214 E C 2.147 178.759 176.600 0.019 0.000 0.983 214 E CA 1.065 57.470 56.400 0.008 0.000 0.818 214 E CB -0.145 29.559 29.700 0.006 0.000 0.758 214 E HN 0.426 nan 8.360 nan 0.000 0.467 215 V N 1.221 121.146 119.914 0.018 0.000 2.323 215 V HA -0.192 3.929 4.120 0.002 0.000 0.244 215 V C 2.484 178.603 176.094 0.041 0.000 1.041 215 V CA 1.532 63.846 62.300 0.025 0.000 1.025 215 V CB -0.813 31.018 31.823 0.014 0.000 0.656 215 V HN 0.215 nan 8.190 nan 0.000 0.451 216 A N 0.041 122.883 122.820 0.038 0.000 1.903 216 A HA -0.259 4.062 4.320 0.002 0.000 0.219 216 A C 2.492 180.132 177.584 0.093 0.000 1.191 216 A CA 2.440 54.511 52.037 0.057 0.000 0.638 216 A CB -1.016 18.005 19.000 0.034 0.000 0.823 216 A HN 0.445 nan 8.150 nan 0.000 0.451 217 V N -0.678 119.272 119.914 0.059 0.000 2.594 217 V HA -0.164 3.957 4.120 0.002 0.000 0.253 217 V C 2.220 178.407 176.094 0.156 0.000 1.069 217 V CA 2.087 64.432 62.300 0.075 0.000 1.082 217 V CB -0.537 31.288 31.823 0.002 0.000 0.680 217 V HN 0.409 nan 8.190 nan 0.000 0.469 218 L N 0.843 122.136 121.223 0.116 0.000 1.976 218 L HA -0.023 4.318 4.340 0.002 0.000 0.209 218 L C 2.825 179.795 176.870 0.166 0.000 1.071 218 L CA 2.559 57.473 54.840 0.124 0.000 0.746 218 L CB -1.729 40.374 42.059 0.074 0.000 0.890 218 L HN 0.388 nan 8.230 nan 0.000 0.432 219 A N -1.258 121.649 122.820 0.145 0.000 1.908 219 A HA -0.301 4.020 4.320 0.002 0.000 0.218 219 A C 2.338 180.053 177.584 0.218 0.000 1.181 219 A CA 1.846 53.974 52.037 0.151 0.000 0.627 219 A CB -1.123 17.936 19.000 0.097 0.000 0.818 219 A HN 0.419 nan 8.150 nan 0.000 0.445 220 F N 0.853 120.857 119.950 0.089 0.000 2.091 220 F HA -0.231 4.297 4.527 0.002 0.000 0.299 220 F C 2.312 178.174 175.800 0.103 0.000 1.103 220 F CA 2.350 60.407 58.000 0.094 0.000 1.228 220 F CB -0.015 39.030 39.000 0.076 0.000 0.984 220 F HN 0.223 nan 8.300 nan 0.000 0.477 221 E N -0.690 119.689 120.200 0.298 0.000 2.150 221 E HA -0.234 4.117 4.350 0.002 0.000 0.193 221 E C 1.945 178.590 176.600 0.075 0.000 0.985 221 E CA 1.144 57.647 56.400 0.173 0.000 0.814 221 E CB -0.838 28.988 29.700 0.210 0.000 0.752 221 E HN 0.641 nan 8.360 nan 0.000 0.466 222 Y N 1.198 121.503 120.300 0.008 0.000 2.114 222 Y HA -0.181 4.370 4.550 0.002 0.000 0.284 222 Y C 2.337 178.203 175.900 -0.056 0.000 1.143 222 Y CA 2.183 60.273 58.100 -0.016 0.000 1.135 222 Y CB -0.689 37.765 38.460 -0.010 0.000 0.980 222 Y HN 0.017 nan 8.280 nan 0.000 0.499 223 G N 0.160 108.942 108.800 -0.030 0.000 2.433 223 G HA2 -0.313 3.648 3.960 0.002 0.000 0.216 223 G HA3 -0.313 3.648 3.960 0.002 0.000 0.216 223 G C 1.803 176.562 174.900 -0.235 0.000 1.186 223 G CA 0.924 45.935 45.100 -0.148 0.000 0.779 223 G HN 0.404 nan 8.290 nan 0.000 0.543 224 R N 0.339 120.659 120.500 -0.300 0.000 2.112 224 R HA -0.139 4.202 4.340 0.002 0.000 0.242 224 R C 2.370 178.570 176.300 -0.166 0.000 1.137 224 R CA 1.862 57.825 56.100 -0.229 0.000 0.944 224 R CB -0.396 29.704 30.300 -0.333 0.000 0.857 224 R HN 0.318 nan 8.270 nan 0.000 0.435 225 N N 0.479 119.085 118.700 -0.157 0.000 2.216 225 N HA -0.154 4.587 4.740 0.002 0.000 0.183 225 N C 1.794 177.213 175.510 -0.151 0.000 1.017 225 N CA 0.846 53.832 53.050 -0.106 0.000 0.861 225 N CB -0.169 38.320 38.487 0.002 0.000 0.986 225 N HN 0.163 nan 8.380 nan 0.000 0.428 226 L N 1.407 122.459 121.223 -0.285 0.000 2.046 226 L HA 0.003 4.344 4.340 0.002 0.000 0.208 226 L C 2.186 178.981 176.870 -0.125 0.000 1.077 226 L CA 1.601 56.272 54.840 -0.283 0.000 0.747 226 L CB -1.075 40.654 42.059 -0.551 0.000 0.896 226 L HN 0.077 nan 8.230 nan 0.000 0.432 227 G N -0.501 108.216 108.800 -0.138 0.000 2.421 227 G HA2 -0.246 3.715 3.960 0.002 0.000 0.216 227 G HA3 -0.246 3.715 3.960 0.002 0.000 0.216 227 G C 1.605 176.499 174.900 -0.011 0.000 1.171 227 G CA 1.080 46.142 45.100 -0.063 0.000 0.775 227 G HN 0.421 nan 8.290 nan 0.000 0.543 228 L N 0.735 121.893 121.223 -0.107 0.000 2.042 228 L HA -0.131 4.211 4.340 0.002 0.000 0.210 228 L C 3.437 180.274 176.870 -0.056 0.000 1.076 228 L CA 1.153 55.895 54.840 -0.164 0.000 0.749 228 L CB -0.497 41.267 42.059 -0.491 0.000 0.893 228 L HN 0.323 nan 8.230 nan 0.000 0.432 229 A N -0.334 122.478 122.820 -0.013 0.000 1.933 229 A HA -0.265 4.056 4.320 0.002 0.000 0.218 229 A C 2.163 179.796 177.584 0.081 0.000 1.175 229 A CA 1.571 53.650 52.037 0.069 0.000 0.628 229 A CB -0.767 18.276 19.000 0.071 0.000 0.814 229 A HN 0.408 nan 8.150 nan 0.000 0.444 230 F N 0.312 120.243 119.950 -0.033 0.000 2.084 230 F HA -0.162 4.366 4.527 0.002 0.000 0.296 230 F C 2.458 178.272 175.800 0.023 0.000 1.111 230 F CA 2.246 60.239 58.000 -0.011 0.000 1.224 230 F CB -0.356 38.629 39.000 -0.024 0.000 0.991 230 F HN 0.278 nan 8.300 nan 0.000 0.471 231 Q N 0.947 120.842 119.800 0.158 0.000 2.077 231 Q HA -0.210 4.131 4.340 0.002 0.000 0.206 231 Q C 2.142 178.164 176.000 0.036 0.000 0.989 231 Q CA 2.273 58.124 55.803 0.080 0.000 0.853 231 Q CB -0.819 27.972 28.738 0.088 0.000 0.907 231 Q HN 0.616 nan 8.270 nan 0.000 0.418 232 L N -0.474 120.790 121.223 0.069 0.000 2.079 232 L HA -0.192 4.149 4.340 0.002 0.000 0.210 232 L C 2.128 179.031 176.870 0.056 0.000 1.081 232 L CA 0.658 55.567 54.840 0.116 0.000 0.752 232 L CB -0.454 41.695 42.059 0.150 0.000 0.896 232 L HN 0.306 nan 8.230 nan 0.000 0.433 233 I N -0.458 120.092 120.570 -0.033 0.000 2.252 233 I HA -0.257 3.915 4.170 0.002 0.000 0.245 233 I C 2.140 178.184 176.117 -0.121 0.000 1.102 233 I CA 1.327 62.579 61.300 -0.080 0.000 1.385 233 I CB -1.150 36.770 38.000 -0.133 0.000 1.064 233 I HN 0.244 nan 8.210 nan 0.000 0.414 234 D N 1.311 121.575 120.400 -0.227 0.000 2.133 234 D HA -0.200 4.441 4.640 0.002 0.000 0.195 234 D C 1.723 178.001 176.300 -0.037 0.000 0.997 234 D CA 1.327 55.224 54.000 -0.172 0.000 0.840 234 D CB -0.114 40.573 40.800 -0.188 0.000 0.947 234 D HN 0.268 nan 8.370 nan 0.000 0.452 235 D N -0.350 120.071 120.400 0.036 0.000 2.117 235 D HA -0.105 4.536 4.640 0.002 0.000 0.197 235 D C 2.225 178.636 176.300 0.185 0.000 0.987 235 D CA 0.503 54.570 54.000 0.112 0.000 0.829 235 D CB -0.241 40.668 40.800 0.181 0.000 0.961 235 D HN 0.316 nan 8.370 nan 0.000 0.460 236 I N 0.320 120.988 120.570 0.163 0.000 2.286 236 I HA -0.185 3.986 4.170 0.002 0.000 0.245 236 I C 2.315 178.535 176.117 0.171 0.000 1.104 236 I CA 0.527 61.953 61.300 0.210 0.000 1.397 236 I CB -0.095 37.978 38.000 0.121 0.000 1.072 236 I HN -0.043 nan 8.210 nan 0.000 0.417 237 L N 0.266 121.528 121.223 0.065 0.000 2.127 237 L HA -0.260 4.081 4.340 0.002 0.000 0.211 237 L C 2.127 179.002 176.870 0.009 0.000 1.089 237 L CA 1.209 56.066 54.840 0.029 0.000 0.757 237 L CB -0.688 41.361 42.059 -0.017 0.000 0.899 237 L HN 0.286 nan 8.230 nan 0.000 0.434 238 D N -0.101 120.271 120.400 -0.046 0.000 2.182 238 D HA -0.196 4.445 4.640 0.002 0.000 0.201 238 D C 1.886 178.048 176.300 -0.230 0.000 0.986 238 D CA 1.534 55.420 54.000 -0.190 0.000 0.847 238 D CB 0.067 40.663 40.800 -0.339 0.000 0.942 238 D HN 0.230 nan 8.370 nan 0.000 0.467 239 F N -0.613 119.346 119.950 0.015 0.000 2.446 239 F HA 0.113 4.640 4.527 -0.000 0.000 0.292 239 F C 2.586 178.399 175.800 0.021 0.000 1.096 239 F CA 0.654 58.667 58.000 0.023 0.000 1.438 239 F CB -0.383 38.636 39.000 0.032 0.000 1.107 239 F HN -0.144 nan 8.300 nan 0.000 0.546 240 T N -0.713 113.963 114.554 0.205 0.000 2.851 240 T HA 0.285 4.637 4.350 0.002 0.000 0.262 240 T C 1.249 175.994 174.700 0.075 0.000 1.043 240 T CA 1.095 63.266 62.100 0.119 0.000 1.140 240 T CB -0.760 68.161 68.868 0.088 0.000 0.872 240 T HN 0.469 nan 8.240 nan 0.000 0.446 241 G N 0.346 109.177 108.800 0.053 0.000 2.725 241 G HA2 -0.085 3.876 3.960 0.002 0.000 0.220 241 G HA3 -0.085 3.876 3.960 0.002 0.000 0.220 241 G C -0.347 174.570 174.900 0.027 0.000 1.357 241 G CA -0.352 44.766 45.100 0.030 0.000 0.866 241 G HN 0.492 nan 8.290 nan 0.000 0.548 242 T N -1.395 113.173 114.554 0.023 0.000 2.864 242 T HA 0.620 4.971 4.350 0.002 0.000 0.299 242 T C 1.293 176.007 174.700 0.024 0.000 1.166 242 T CA 0.769 62.883 62.100 0.024 0.000 1.007 242 T CB 1.714 70.595 68.868 0.022 0.000 1.219 242 T HN 1.398 nan 8.240 nan 0.000 0.506 243 S N 0.897 116.612 115.700 0.025 0.000 2.359 243 S HA -0.128 4.343 4.470 0.002 0.000 0.224 243 S C 2.250 176.864 174.600 0.023 0.000 1.035 243 S CA 1.924 60.138 58.200 0.024 0.000 1.018 243 S CB -0.534 62.681 63.200 0.025 0.000 0.876 243 S HN 0.745 nan 8.310 nan 0.000 0.448 244 A N 0.781 123.615 122.820 0.024 0.000 1.969 244 A HA 0.110 4.431 4.320 0.002 0.000 0.218 244 A C 1.633 179.228 177.584 0.019 0.000 1.169 244 A CA 1.316 53.366 52.037 0.022 0.000 0.635 244 A CB -1.029 17.987 19.000 0.025 0.000 0.810 244 A HN 0.634 nan 8.150 nan 0.000 0.445 245 S N -1.059 114.652 115.700 0.019 0.000 2.598 245 S HA 0.221 4.692 4.470 0.002 0.000 0.256 245 S C 1.353 175.963 174.600 0.017 0.000 1.350 245 S CA 0.056 58.266 58.200 0.016 0.000 0.984 245 S CB 0.038 63.247 63.200 0.014 0.000 0.930 245 S HN 0.362 nan 8.310 nan 0.000 0.577 246 L N 1.402 122.635 121.223 0.016 0.000 2.051 246 L HA 0.009 4.350 4.340 0.002 0.000 0.214 246 L C 1.726 178.606 176.870 0.017 0.000 1.076 246 L CA 1.300 56.150 54.840 0.017 0.000 0.758 246 L CB -1.078 40.991 42.059 0.017 0.000 0.890 246 L HN 0.791 nan 8.230 nan 0.000 0.433 247 G N 0.533 109.344 108.800 0.019 0.000 2.607 247 G HA2 0.408 4.369 3.960 0.002 0.000 0.332 247 G HA3 0.408 4.369 3.960 0.002 0.000 0.332 247 G C -0.672 174.244 174.900 0.026 0.000 1.046 247 G CA -0.109 45.005 45.100 0.022 0.000 1.099 247 G HN -0.152 nan 8.290 nan 0.000 0.451 248 K N 2.409 122.825 120.400 0.026 0.000 2.690 248 K HA 0.482 4.803 4.320 0.002 0.000 0.243 248 K C 0.607 177.225 176.600 0.031 0.000 0.982 248 K CA -0.750 55.557 56.287 0.033 0.000 0.955 248 K CB 0.797 33.316 32.500 0.031 0.000 1.185 248 K HN 0.607 nan 8.250 nan 0.000 0.467 249 G N 2.119 110.942 108.800 0.039 0.000 2.601 249 G HA2 -0.224 3.738 3.960 0.002 0.000 0.234 249 G HA3 -0.224 3.738 3.960 0.002 0.000 0.234 249 G C 0.986 175.876 174.900 -0.016 0.000 0.913 249 G CA 0.767 45.875 45.100 0.013 0.000 0.933 249 G HN 0.791 nan 8.290 nan 0.000 0.414 250 S N 1.824 117.496 115.700 -0.048 0.000 2.402 250 S HA -0.063 4.408 4.470 0.002 0.000 0.229 250 S C 1.758 176.313 174.600 -0.076 0.000 1.021 250 S CA 1.163 59.332 58.200 -0.052 0.000 0.974 250 S CB -0.331 62.832 63.200 -0.061 0.000 0.800 250 S HN 1.421 nan 8.310 nan 0.000 0.484 251 L N 0.900 122.033 121.223 -0.149 0.000 4.496 251 L HA -0.245 4.096 4.340 0.002 0.000 0.419 251 L C 1.859 178.624 176.870 -0.175 0.000 1.139 251 L CA 0.430 55.150 54.840 -0.199 0.000 0.975 251 L CB -2.888 39.131 42.059 -0.066 0.000 2.099 251 L HN 0.557 nan 8.230 nan 0.000 0.818 252 S N 0.405 115.988 115.700 -0.194 0.000 2.372 252 S HA -0.232 4.239 4.470 0.002 0.000 0.227 252 S C 1.457 175.888 174.600 -0.282 0.000 1.044 252 S CA 2.042 60.089 58.200 -0.254 0.000 1.050 252 S CB 0.008 63.045 63.200 -0.272 0.000 0.901 252 S HN 0.574 nan 8.310 nan 0.000 0.447 253 D N 0.677 120.933 120.400 -0.239 0.000 2.117 253 D HA -0.053 4.588 4.640 0.002 0.000 0.197 253 D C 1.868 178.148 176.300 -0.035 0.000 0.987 253 D CA 1.189 55.104 54.000 -0.141 0.000 0.829 253 D CB -0.437 40.283 40.800 -0.134 0.000 0.961 253 D HN 0.488 nan 8.370 nan 0.000 0.460 254 I N 1.019 121.554 120.570 -0.059 0.000 2.617 254 I HA -0.108 4.063 4.170 0.002 0.000 0.256 254 I C 1.899 178.075 176.117 0.098 0.000 1.167 254 I CA 0.718 62.053 61.300 0.057 0.000 1.469 254 I CB -0.013 38.058 38.000 0.119 0.000 1.098 254 I HN -0.230 nan 8.210 nan 0.000 0.436 255 R N 0.076 120.649 120.500 0.121 0.000 2.096 255 R HA -0.075 4.266 4.340 0.002 0.000 0.235 255 R C 1.467 177.886 176.300 0.199 0.000 1.127 255 R CA 1.427 57.642 56.100 0.191 0.000 0.968 255 R CB -1.213 29.272 30.300 0.307 0.000 0.861 255 R HN 0.574 nan 8.270 nan 0.000 0.440 256 H N -0.769 118.301 119.070 -0.001 0.000 2.519 256 H HA 0.173 4.732 4.556 0.004 0.000 0.289 256 H C 0.631 175.966 175.328 0.012 0.000 1.040 256 H CA 0.107 56.157 56.048 0.004 0.000 1.165 256 H CB 0.460 30.221 29.762 -0.002 0.000 1.462 256 H HN 0.366 nan 8.280 nan 0.000 0.555 257 G N 1.649 110.521 108.800 0.121 0.000 2.233 257 G HA2 -0.307 3.654 3.960 0.002 0.000 0.270 257 G HA3 -0.307 3.654 3.960 0.002 0.000 0.270 257 G C 0.305 175.249 174.900 0.074 0.000 1.011 257 G CA 0.419 45.569 45.100 0.083 0.000 0.762 257 G HN 0.249 nan 8.290 nan 0.000 0.511 258 V N 1.235 121.201 119.914 0.087 0.000 2.432 258 V HA 0.430 4.551 4.120 0.002 0.000 0.271 258 V C 0.850 176.986 176.094 0.069 0.000 1.046 258 V CA -0.195 62.148 62.300 0.072 0.000 0.945 258 V CB 1.269 33.132 31.823 0.067 0.000 0.992 258 V HN 0.307 nan 8.190 nan 0.000 0.471 259 I N 5.876 126.478 120.570 0.053 0.000 2.330 259 I HA 0.393 4.564 4.170 0.002 0.000 0.289 259 I C 0.639 176.716 176.117 -0.067 0.000 1.001 259 I CA -0.109 61.206 61.300 0.026 0.000 1.193 259 I CB 1.648 39.644 38.000 -0.008 0.000 1.345 259 I HN 0.709 nan 8.210 nan 0.000 0.461 260 T N 1.979 116.487 114.554 -0.077 0.000 2.938 260 T HA 0.584 4.935 4.350 0.002 0.000 0.285 260 T C 1.185 175.621 174.700 -0.441 0.000 1.028 260 T CA -0.206 61.719 62.100 -0.290 0.000 1.005 260 T CB 1.853 70.750 68.868 0.047 0.000 1.157 260 T HN 0.508 nan 8.240 nan 0.000 0.550 261 A N 0.890 123.366 122.820 -0.573 0.000 1.873 261 A HA 0.029 4.350 4.320 0.002 0.000 0.218 261 A C -0.215 177.278 177.584 -0.151 0.000 1.193 261 A CA 1.778 53.548 52.037 -0.445 0.000 0.629 261 A CB -2.215 16.702 19.000 -0.138 0.000 0.826 261 A HN 0.739 nan 8.150 nan 0.000 0.447 262 P HA -0.169 nan 4.420 nan 0.000 0.215 262 P C 1.433 178.710 177.300 -0.038 0.000 1.157 262 P CA 1.088 64.213 63.100 0.042 0.000 0.874 262 P CB -0.122 31.500 31.700 -0.129 0.000 0.790 263 I N -1.426 119.088 120.570 -0.094 0.000 2.252 263 I HA -0.164 4.007 4.170 0.002 0.000 0.245 263 I C 2.385 178.488 176.117 -0.024 0.000 1.102 263 I CA 1.349 62.620 61.300 -0.047 0.000 1.385 263 I CB -1.405 36.624 38.000 0.049 0.000 1.064 263 I HN -0.029 nan 8.210 nan 0.000 0.414 264 L N -0.485 120.675 121.223 -0.105 0.000 2.012 264 L HA -0.261 4.080 4.340 0.002 0.000 0.210 264 L C 2.608 179.414 176.870 -0.107 0.000 1.073 264 L CA 1.496 56.248 54.840 -0.147 0.000 0.748 264 L CB -0.669 41.189 42.059 -0.335 0.000 0.891 264 L HN 0.073 nan 8.230 nan 0.000 0.431 265 F N 0.019 119.940 119.950 -0.049 0.000 2.102 265 F HA -0.181 4.347 4.527 0.002 0.000 0.298 265 F C 2.627 178.393 175.800 -0.056 0.000 1.105 265 F CA 1.099 59.072 58.000 -0.046 0.000 1.239 265 F CB -1.103 37.868 39.000 -0.048 0.000 0.991 265 F HN 0.003 nan 8.300 nan 0.000 0.474 266 A N -0.588 122.321 122.820 0.149 0.000 2.024 266 A HA -0.222 4.099 4.320 0.002 0.000 0.220 266 A C 2.215 179.848 177.584 0.082 0.000 1.164 266 A CA 1.675 53.775 52.037 0.104 0.000 0.643 266 A CB -0.835 18.245 19.000 0.133 0.000 0.806 266 A HN 0.406 nan 8.150 nan 0.000 0.451 267 M N -1.104 118.521 119.600 0.042 0.000 2.319 267 M HA -0.106 4.376 4.480 0.002 0.000 0.265 267 M C 1.896 178.187 176.300 -0.015 0.000 1.068 267 M CA 1.213 56.513 55.300 0.000 0.000 1.118 267 M CB -0.225 32.351 32.600 -0.039 0.000 1.395 267 M HN 0.478 nan 8.290 nan 0.000 0.435 268 E N 0.187 120.386 120.200 -0.001 0.000 2.077 268 E HA -0.219 4.132 4.350 0.002 0.000 0.193 268 E C 1.842 178.393 176.600 -0.081 0.000 0.989 268 E CA 1.220 57.613 56.400 -0.012 0.000 0.800 268 E CB -0.042 29.684 29.700 0.043 0.000 0.746 268 E HN 0.550 nan 8.360 nan 0.000 0.452 269 E N -0.445 119.650 120.200 -0.174 0.000 2.051 269 E HA -0.057 4.294 4.350 0.002 0.000 0.189 269 E C -0.185 176.132 176.600 -0.473 0.000 0.979 269 E CA 0.566 56.709 56.400 -0.429 0.000 0.803 269 E CB 0.222 29.479 29.700 -0.739 0.000 0.761 269 E HN 0.064 nan 8.360 nan 0.000 0.451 270 F N 0.109 120.080 119.950 0.034 0.000 2.359 270 F HA 0.285 4.815 4.527 0.003 0.000 0.370 270 F C -2.012 173.751 175.800 -0.062 0.000 1.077 270 F CA -2.733 55.288 58.000 0.036 0.000 1.136 270 F CB 1.327 40.417 39.000 0.151 0.000 1.387 270 F HN -0.080 nan 8.300 nan 0.000 0.468 271 P HA -0.177 nan 4.420 nan 0.000 0.220 271 P C 1.103 178.369 177.300 -0.056 0.000 1.148 271 P CA 1.336 64.430 63.100 -0.011 0.000 0.803 271 P CB 0.188 31.884 31.700 -0.006 0.000 0.782 272 Q N -0.699 119.091 119.800 -0.017 0.000 2.234 272 Q HA -0.129 4.212 4.340 0.002 0.000 0.206 272 Q C 2.045 177.885 176.000 -0.267 0.000 0.980 272 Q CA 0.943 56.693 55.803 -0.087 0.000 0.869 272 Q CB -1.131 27.614 28.738 0.010 0.000 0.912 272 Q HN 0.267 nan 8.270 nan 0.000 0.436 273 L N 0.296 121.287 121.223 -0.386 0.000 2.201 273 L HA -0.129 4.212 4.340 0.002 0.000 0.212 273 L C 2.491 179.186 176.870 -0.291 0.000 1.105 273 L CA 0.863 55.396 54.840 -0.511 0.000 0.775 273 L CB -0.077 41.709 42.059 -0.455 0.000 0.913 273 L HN 0.180 nan 8.230 nan 0.000 0.440 274 R N -0.343 119.998 120.500 -0.264 0.000 2.103 274 R HA -0.244 4.097 4.340 0.002 0.000 0.242 274 R C 2.014 178.176 176.300 -0.231 0.000 1.142 274 R CA 1.824 57.719 56.100 -0.341 0.000 0.960 274 R CB -0.004 30.035 30.300 -0.434 0.000 0.858 274 R HN 0.278 nan 8.270 nan 0.000 0.439 275 E N -0.231 119.864 120.200 -0.175 0.000 2.072 275 E HA -0.093 4.258 4.350 0.002 0.000 0.191 275 E C 1.898 178.452 176.600 -0.077 0.000 0.985 275 E CA 0.903 57.239 56.400 -0.107 0.000 0.801 275 E CB -0.135 29.515 29.700 -0.084 0.000 0.750 275 E HN 0.113 nan 8.360 nan 0.000 0.452 276 V N -0.074 119.775 119.914 -0.109 0.000 2.343 276 V HA -0.230 3.891 4.120 0.002 0.000 0.247 276 V C 2.244 178.325 176.094 -0.023 0.000 1.051 276 V CA 1.535 63.794 62.300 -0.069 0.000 1.036 276 V CB -0.368 31.381 31.823 -0.124 0.000 0.654 276 V HN 0.127 nan 8.190 nan 0.000 0.451 277 V N -0.021 119.879 119.914 -0.024 0.000 2.427 277 V HA -0.203 3.918 4.120 0.002 0.000 0.248 277 V C 2.210 178.348 176.094 0.073 0.000 1.051 277 V CA 1.901 64.229 62.300 0.047 0.000 1.048 277 V CB -0.732 31.143 31.823 0.088 0.000 0.666 277 V HN 0.532 nan 8.190 nan 0.000 0.456 278 D N -0.101 120.334 120.400 0.058 0.000 2.123 278 D HA -0.138 4.503 4.640 0.002 0.000 0.196 278 D C 2.006 178.332 176.300 0.044 0.000 0.992 278 D CA 1.060 55.102 54.000 0.070 0.000 0.833 278 D CB -0.235 40.592 40.800 0.045 0.000 0.954 278 D HN 0.353 nan 8.370 nan 0.000 0.455 279 Q N 0.440 120.255 119.800 0.025 0.000 2.253 279 Q HA 0.075 4.416 4.340 0.002 0.000 0.210 279 Q C 1.649 177.664 176.000 0.025 0.000 0.907 279 Q CA -0.112 55.703 55.803 0.020 0.000 0.948 279 Q CB 0.547 29.292 28.738 0.011 0.000 1.033 279 Q HN 0.162 nan 8.270 nan 0.000 0.471 280 V N 0.422 120.357 119.914 0.035 0.000 2.379 280 V HA -0.201 3.920 4.120 0.002 0.000 0.245 280 V C 1.994 178.103 176.094 0.025 0.000 1.044 280 V CA 1.911 64.234 62.300 0.038 0.000 1.036 280 V CB -0.188 31.669 31.823 0.056 0.000 0.664 280 V HN 0.404 nan 8.190 nan 0.000 0.453 281 A N -0.335 122.496 122.820 0.018 0.000 1.872 281 A HA -0.018 4.303 4.320 0.002 0.000 0.214 281 A C 2.407 179.992 177.584 0.002 0.000 1.187 281 A CA 1.888 53.926 52.037 0.003 0.000 0.614 281 A CB -0.961 18.038 19.000 -0.003 0.000 0.826 281 A HN 0.656 nan 8.150 nan 0.000 0.442 282 A N -0.895 121.929 122.820 0.007 0.000 1.883 282 A HA -0.065 4.256 4.320 0.002 0.000 0.217 282 A C 1.007 178.595 177.584 0.007 0.000 1.186 282 A CA 1.855 53.896 52.037 0.006 0.000 0.624 282 A CB -0.264 18.741 19.000 0.008 0.000 0.822 282 A HN 0.459 nan 8.150 nan 0.000 0.444 283 D N -2.330 118.076 120.400 0.011 0.000 2.542 283 D HA 0.349 4.990 4.640 0.002 0.000 0.252 283 D C -2.340 173.971 176.300 0.018 0.000 1.222 283 D CA -2.081 51.927 54.000 0.013 0.000 0.895 283 D CB 1.847 42.655 40.800 0.014 0.000 1.207 283 D HN -0.013 nan 8.370 nan 0.000 0.558 284 P HA 0.010 nan 4.420 nan 0.000 0.236 284 P C 0.627 177.945 177.300 0.030 0.000 1.177 284 P CA 0.241 63.354 63.100 0.022 0.000 0.773 284 P CB 0.320 32.029 31.700 0.014 0.000 0.878 285 R N -0.206 120.310 120.500 0.028 0.000 2.316 285 R HA 0.092 4.433 4.340 0.002 0.000 0.202 285 R C 1.788 178.114 176.300 0.043 0.000 1.029 285 R CA 0.406 56.525 56.100 0.032 0.000 1.018 285 R CB -0.966 29.349 30.300 0.025 0.000 0.888 285 R HN 0.291 nan 8.270 nan 0.000 0.471 286 N N 0.757 119.483 118.700 0.043 0.000 2.520 286 N HA -0.084 4.657 4.740 0.002 0.000 0.185 286 N C 1.364 176.917 175.510 0.071 0.000 1.068 286 N CA 0.561 53.643 53.050 0.053 0.000 0.911 286 N CB 0.208 38.719 38.487 0.040 0.000 0.961 286 N HN 0.060 nan 8.380 nan 0.000 0.446 287 V N 1.068 121.026 119.914 0.073 0.000 2.270 287 V HA -0.216 3.905 4.120 0.002 0.000 0.245 287 V C 1.868 178.026 176.094 0.107 0.000 1.043 287 V CA 1.773 64.130 62.300 0.096 0.000 1.014 287 V CB -0.424 31.449 31.823 0.083 0.000 0.645 287 V HN 0.189 nan 8.190 nan 0.000 0.447 288 D N -0.211 120.238 120.400 0.083 0.000 2.123 288 D HA -0.156 4.485 4.640 0.002 0.000 0.196 288 D C 1.997 178.345 176.300 0.079 0.000 0.992 288 D CA 1.395 55.439 54.000 0.074 0.000 0.833 288 D CB -0.135 40.696 40.800 0.050 0.000 0.954 288 D HN 0.422 nan 8.370 nan 0.000 0.455 289 I N 0.330 120.952 120.570 0.087 0.000 2.226 289 I HA -0.262 3.909 4.170 0.002 0.000 0.245 289 I C 2.443 178.695 176.117 0.225 0.000 1.100 289 I CA 0.988 62.361 61.300 0.123 0.000 1.374 289 I CB -0.407 37.670 38.000 0.129 0.000 1.057 289 I HN 0.041 nan 8.210 nan 0.000 0.413 290 A N 0.773 123.701 122.820 0.179 0.000 1.908 290 A HA -0.231 4.091 4.320 0.002 0.000 0.218 290 A C 2.243 179.933 177.584 0.176 0.000 1.181 290 A CA 1.561 53.702 52.037 0.174 0.000 0.627 290 A CB -0.786 18.290 19.000 0.128 0.000 0.818 290 A HN 0.344 nan 8.150 nan 0.000 0.445 291 L N -0.145 121.167 121.223 0.148 0.000 2.083 291 L HA -0.142 4.199 4.340 0.002 0.000 0.209 291 L C 2.338 179.248 176.870 0.067 0.000 1.083 291 L CA 1.964 56.873 54.840 0.115 0.000 0.752 291 L CB -0.524 41.611 42.059 0.127 0.000 0.899 291 L HN 0.374 nan 8.230 nan 0.000 0.433 292 E N -1.405 118.823 120.200 0.048 0.000 2.072 292 E HA -0.228 4.123 4.350 0.002 0.000 0.191 292 E C 2.259 178.796 176.600 -0.106 0.000 0.985 292 E CA 1.311 57.681 56.400 -0.049 0.000 0.801 292 E CB -0.467 29.162 29.700 -0.117 0.000 0.750 292 E HN 0.521 nan 8.360 nan 0.000 0.452 293 Y N 0.753 120.987 120.300 -0.110 0.000 2.128 293 Y HA -0.205 4.345 4.550 -0.001 0.000 0.284 293 Y C 2.414 178.326 175.900 0.020 0.000 1.154 293 Y CA 1.130 59.132 58.100 -0.163 0.000 1.149 293 Y CB -0.390 37.994 38.460 -0.126 0.000 0.976 293 Y HN 0.038 nan 8.280 nan 0.000 0.505 294 L N -0.187 121.133 121.223 0.163 0.000 2.046 294 L HA -0.087 4.254 4.340 0.002 0.000 0.208 294 L C 2.401 179.301 176.870 0.050 0.000 1.077 294 L CA 2.200 57.077 54.840 0.062 0.000 0.747 294 L CB -1.158 40.822 42.059 -0.131 0.000 0.896 294 L HN 0.192 nan 8.230 nan 0.000 0.432 295 G N -1.245 107.571 108.800 0.028 0.000 2.471 295 G HA2 -0.185 3.777 3.960 0.002 0.000 0.219 295 G HA3 -0.185 3.777 3.960 0.002 0.000 0.219 295 G C 1.446 176.367 174.900 0.035 0.000 1.125 295 G CA 0.326 45.436 45.100 0.017 0.000 0.775 295 G HN 0.240 nan 8.290 nan 0.000 0.548 296 K N 0.626 121.067 120.400 0.069 0.000 2.397 296 K HA 0.160 4.481 4.320 0.002 0.000 0.202 296 K C 0.853 177.613 176.600 0.267 0.000 1.022 296 K CA 0.126 56.483 56.287 0.116 0.000 1.141 296 K CB 0.573 33.091 32.500 0.030 0.000 0.857 296 K HN 0.461 nan 8.250 nan 0.000 0.514 297 S N -0.854 114.986 115.700 0.234 0.000 2.759 297 S HA 0.431 4.903 4.470 0.002 0.000 0.310 297 S C 0.368 174.988 174.600 0.033 0.000 1.123 297 S CA -0.764 57.538 58.200 0.169 0.000 0.959 297 S CB 1.834 65.175 63.200 0.234 0.000 1.172 297 S HN -0.048 nan 8.310 nan 0.000 0.539 298 K N -0.001 120.377 120.400 -0.037 0.000 2.493 298 K HA 0.258 4.579 4.320 0.002 0.000 0.207 298 K C 1.621 178.165 176.600 -0.093 0.000 1.033 298 K CA 0.133 56.376 56.287 -0.074 0.000 1.161 298 K CB -0.274 32.156 32.500 -0.115 0.000 0.873 298 K HN 0.749 nan 8.250 nan 0.000 0.491 299 G N 1.767 110.552 108.800 -0.026 0.000 2.459 299 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 299 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 299 G C 1.373 176.286 174.900 0.022 0.000 1.183 299 G CA 0.506 45.628 45.100 0.037 0.000 0.776 299 G HN 0.121 nan 8.290 nan 0.000 0.552 300 I N 0.807 121.362 120.570 -0.024 0.000 2.142 300 I HA -0.207 3.964 4.170 0.002 0.000 0.240 300 I C 2.780 178.889 176.117 -0.012 0.000 1.078 300 I CA 1.623 62.919 61.300 -0.007 0.000 1.343 300 I CB -1.107 36.884 38.000 -0.015 0.000 1.046 300 I HN 0.356 nan 8.210 nan 0.000 0.405 301 Q N 1.136 120.906 119.800 -0.049 0.000 2.112 301 Q HA -0.244 4.097 4.340 0.002 0.000 0.206 301 Q C 2.304 178.224 176.000 -0.134 0.000 0.987 301 Q CA 1.893 57.651 55.803 -0.074 0.000 0.858 301 Q CB 0.006 28.694 28.738 -0.083 0.000 0.905 301 Q HN 0.455 nan 8.270 nan 0.000 0.420 302 R N -0.718 119.629 120.500 -0.256 0.000 2.153 302 R HA 0.017 4.358 4.340 0.002 0.000 0.218 302 R C 2.232 178.296 176.300 -0.394 0.000 1.072 302 R CA 0.757 56.533 56.100 -0.541 0.000 0.990 302 R CB -0.091 29.539 30.300 -1.117 0.000 0.889 302 R HN 0.265 nan 8.270 nan 0.000 0.452 303 A N 1.026 123.829 122.820 -0.028 0.000 1.897 303 A HA -0.125 4.196 4.320 0.002 0.000 0.215 303 A C 2.094 179.763 177.584 0.142 0.000 1.181 303 A CA 0.993 53.196 52.037 0.275 0.000 0.620 303 A CB -0.286 18.893 19.000 0.298 0.000 0.821 303 A HN 0.145 nan 8.150 nan 0.000 0.443 304 R N -0.184 120.352 120.500 0.061 0.000 2.092 304 R HA -0.097 4.245 4.340 0.002 0.000 0.231 304 R C 1.975 178.290 176.300 0.026 0.000 1.119 304 R CA 1.557 57.684 56.100 0.044 0.000 0.970 304 R CB -0.197 30.118 30.300 0.024 0.000 0.864 304 R HN 0.669 nan 8.270 nan 0.000 0.440 305 E N 0.065 120.256 120.200 -0.015 0.000 2.106 305 E HA -0.208 4.144 4.350 0.002 0.000 0.192 305 E C 1.855 178.449 176.600 -0.010 0.000 0.984 305 E CA 1.072 57.454 56.400 -0.031 0.000 0.806 305 E CB -0.047 29.607 29.700 -0.078 0.000 0.750 305 E HN 0.193 nan 8.360 nan 0.000 0.458 306 L N 0.791 122.030 121.223 0.027 0.000 2.046 306 L HA -0.122 4.219 4.340 0.002 0.000 0.208 306 L C 2.191 179.147 176.870 0.144 0.000 1.077 306 L CA 1.801 56.695 54.840 0.090 0.000 0.747 306 L CB -0.442 41.759 42.059 0.236 0.000 0.896 306 L HN 0.036 nan 8.230 nan 0.000 0.432 307 A N -0.639 122.275 122.820 0.156 0.000 1.883 307 A HA -0.271 4.050 4.320 0.002 0.000 0.217 307 A C 2.296 179.942 177.584 0.104 0.000 1.186 307 A CA 2.338 54.468 52.037 0.155 0.000 0.624 307 A CB -0.608 18.456 19.000 0.106 0.000 0.822 307 A HN 0.522 nan 8.150 nan 0.000 0.444 308 M N -1.056 118.578 119.600 0.056 0.000 2.086 308 M HA -0.184 4.297 4.480 0.002 0.000 0.261 308 M C 2.225 178.530 176.300 0.009 0.000 1.067 308 M CA 1.991 57.313 55.300 0.036 0.000 1.116 308 M CB -0.407 32.209 32.600 0.026 0.000 1.348 308 M HN 0.666 nan 8.290 nan 0.000 0.407 309 E N -0.009 120.171 120.200 -0.033 0.000 2.065 309 E HA -0.283 4.068 4.350 0.002 0.000 0.201 309 E C 1.910 178.431 176.600 -0.132 0.000 1.016 309 E CA 1.660 57.996 56.400 -0.106 0.000 0.818 309 E CB -0.116 29.478 29.700 -0.177 0.000 0.749 309 E HN 0.565 nan 8.360 nan 0.000 0.453 310 H N -0.384 118.688 119.070 0.004 0.000 2.352 310 H HA -0.109 4.448 4.556 0.002 0.000 0.299 310 H C 2.045 177.348 175.328 -0.042 0.000 1.097 310 H CA 1.519 57.559 56.048 -0.015 0.000 1.311 310 H CB -0.390 29.368 29.762 -0.008 0.000 1.377 310 H HN 0.362 nan 8.280 nan 0.000 0.504 311 A N 1.401 124.263 122.820 0.069 0.000 1.930 311 A HA -0.164 4.157 4.320 0.002 0.000 0.217 311 A C 2.288 179.855 177.584 -0.029 0.000 1.175 311 A CA 1.310 53.341 52.037 -0.010 0.000 0.627 311 A CB -0.231 18.764 19.000 -0.009 0.000 0.815 311 A HN 0.367 nan 8.150 nan 0.000 0.443 312 N N 0.344 119.040 118.700 -0.006 0.000 2.104 312 N HA -0.129 4.612 4.740 0.002 0.000 0.190 312 N C 1.613 177.127 175.510 0.008 0.000 1.024 312 N CA 1.417 54.467 53.050 0.000 0.000 0.853 312 N CB -0.532 37.959 38.487 0.007 0.000 1.008 312 N HN 0.511 nan 8.380 nan 0.000 0.424 313 L N 0.568 121.797 121.223 0.009 0.000 2.093 313 L HA -0.083 4.258 4.340 0.002 0.000 0.208 313 L C 2.385 179.283 176.870 0.046 0.000 1.085 313 L CA 0.925 55.781 54.840 0.027 0.000 0.755 313 L CB -0.401 41.678 42.059 0.034 0.000 0.904 313 L HN 0.115 nan 8.230 nan 0.000 0.435 314 A N 0.063 122.892 122.820 0.015 0.000 1.877 314 A HA -0.182 4.139 4.320 0.002 0.000 0.216 314 A C 2.520 180.219 177.584 0.192 0.000 1.186 314 A CA 1.754 53.803 52.037 0.020 0.000 0.620 314 A CB -0.742 18.085 19.000 -0.288 0.000 0.822 314 A HN 0.388 nan 8.150 nan 0.000 0.443 315 A N -0.242 122.635 122.820 0.094 0.000 1.972 315 A HA 0.192 4.513 4.320 0.002 0.000 0.219 315 A C 2.472 180.100 177.584 0.072 0.000 1.169 315 A CA 1.945 54.031 52.037 0.083 0.000 0.635 315 A CB -0.954 18.036 19.000 -0.017 0.000 0.810 315 A HN 1.047 nan 8.150 nan 0.000 0.446 316 A N 0.172 123.029 122.820 0.062 0.000 1.883 316 A HA 0.072 4.393 4.320 0.002 0.000 0.217 316 A C 2.541 180.164 177.584 0.065 0.000 1.186 316 A CA 2.355 54.424 52.037 0.053 0.000 0.624 316 A CB -1.186 17.840 19.000 0.043 0.000 0.822 316 A HN 1.147 nan 8.150 nan 0.000 0.444 317 A N -0.005 122.873 122.820 0.098 0.000 1.892 317 A HA -0.160 4.161 4.320 0.002 0.000 0.218 317 A C 2.005 179.630 177.584 0.067 0.000 1.188 317 A CA 1.912 54.013 52.037 0.106 0.000 0.631 317 A CB -0.576 18.529 19.000 0.175 0.000 0.822 317 A HN 0.446 nan 8.150 nan 0.000 0.447 318 I N -0.094 120.510 120.570 0.056 0.000 2.252 318 I HA -0.163 4.008 4.170 0.002 0.000 0.245 318 I C 2.722 178.836 176.117 -0.006 0.000 1.102 318 I CA 1.378 62.663 61.300 -0.025 0.000 1.385 318 I CB -2.145 35.811 38.000 -0.073 0.000 1.064 318 I HN 0.346 nan 8.210 nan 0.000 0.414 319 G N 0.567 109.378 108.800 0.017 0.000 2.469 319 G HA2 -0.229 3.732 3.960 0.002 0.000 0.219 319 G HA3 -0.229 3.732 3.960 0.002 0.000 0.219 319 G C 1.613 176.522 174.900 0.014 0.000 1.150 319 G CA 1.000 46.111 45.100 0.017 0.000 0.763 319 G HN 0.450 nan 8.290 nan 0.000 0.561 320 S N 0.382 116.094 115.700 0.021 0.000 2.607 320 S HA 0.243 4.714 4.470 0.002 0.000 0.224 320 S C 0.907 175.514 174.600 0.012 0.000 0.969 320 S CA -0.278 57.933 58.200 0.019 0.000 0.927 320 S CB -0.108 63.109 63.200 0.027 0.000 0.772 320 S HN 0.223 nan 8.310 nan 0.000 0.533 321 L N 3.242 124.468 121.223 0.004 0.000 2.461 321 L HA 0.191 4.532 4.340 0.002 0.000 0.272 321 L C -1.841 175.027 176.870 -0.003 0.000 1.197 321 L CA -1.779 53.059 54.840 -0.004 0.000 0.836 321 L CB -0.018 42.029 42.059 -0.020 0.000 1.105 321 L HN 0.028 nan 8.230 nan 0.000 0.477 322 P HA 0.001 nan 4.420 nan 0.000 0.266 322 P C -0.698 176.599 177.300 -0.005 0.000 1.195 322 P CA -0.265 62.834 63.100 -0.002 0.000 0.768 322 P CB 0.415 32.113 31.700 -0.002 0.000 0.838 323 E N 0.948 121.146 120.200 -0.003 0.000 2.442 323 E HA 0.124 4.475 4.350 0.002 0.000 0.262 323 E C 0.437 177.034 176.600 -0.005 0.000 1.004 323 E CA 0.588 56.986 56.400 -0.003 0.000 0.928 323 E CB 0.298 29.997 29.700 -0.001 0.000 0.937 323 E HN 0.401 nan 8.360 nan 0.000 0.446 324 T N 0.493 115.043 114.554 -0.006 0.000 2.888 324 T HA 0.293 4.644 4.350 0.002 0.000 0.288 324 T C -0.270 174.426 174.700 -0.005 0.000 1.063 324 T CA -0.652 61.444 62.100 -0.007 0.000 1.010 324 T CB 1.125 69.987 68.868 -0.010 0.000 1.214 324 T HN 0.224 nan 8.240 nan 0.000 0.533 325 D N 0.740 121.137 120.400 -0.005 0.000 2.500 325 D HA 0.130 4.771 4.640 0.002 0.000 0.218 325 D C 0.021 176.318 176.300 -0.005 0.000 1.140 325 D CA -0.127 53.871 54.000 -0.004 0.000 0.830 325 D CB 0.336 41.134 40.800 -0.003 0.000 1.055 325 D HN 0.410 nan 8.370 nan 0.000 0.512 326 N N 1.857 120.553 118.700 -0.006 0.000 2.470 326 N HA -0.049 4.692 4.740 0.002 0.000 0.268 326 N C 0.961 176.467 175.510 -0.008 0.000 1.136 326 N CA 0.291 53.337 53.050 -0.007 0.000 0.961 326 N CB 1.998 40.480 38.487 -0.008 0.000 1.067 326 N HN -0.175 nan 8.380 nan 0.000 0.468 327 E N 2.597 122.793 120.200 -0.006 0.000 2.047 327 E HA -0.115 4.236 4.350 0.002 0.000 0.191 327 E C 0.569 177.164 176.600 -0.007 0.000 0.987 327 E CA 1.374 57.771 56.400 -0.005 0.000 0.799 327 E CB 0.120 29.818 29.700 -0.004 0.000 0.752 327 E HN 0.584 nan 8.360 nan 0.000 0.449 328 D N -0.466 119.930 120.400 -0.008 0.000 2.104 328 D HA -0.152 4.489 4.640 0.002 0.000 0.194 328 D C 2.033 178.324 176.300 -0.014 0.000 0.994 328 D CA 1.316 55.310 54.000 -0.010 0.000 0.830 328 D CB -0.397 40.397 40.800 -0.010 0.000 0.959 328 D HN 0.083 nan 8.370 nan 0.000 0.452 329 V N 1.043 120.947 119.914 -0.016 0.000 2.282 329 V HA -0.275 3.846 4.120 0.002 0.000 0.249 329 V C 2.343 178.423 176.094 -0.024 0.000 1.057 329 V CA 1.789 64.076 62.300 -0.022 0.000 1.032 329 V CB -0.392 31.419 31.823 -0.020 0.000 0.645 329 V HN 0.189 nan 8.190 nan 0.000 0.447 330 K N -0.745 119.645 120.400 -0.017 0.000 2.211 330 K HA -0.129 4.192 4.320 0.002 0.000 0.203 330 K C 2.406 178.998 176.600 -0.014 0.000 1.050 330 K CA 0.968 57.246 56.287 -0.015 0.000 0.945 330 K CB -0.171 32.324 32.500 -0.009 0.000 0.732 330 K HN 0.303 nan 8.250 nan 0.000 0.451 331 R N 0.310 120.803 120.500 -0.012 0.000 2.075 331 R HA -0.062 4.279 4.340 0.002 0.000 0.232 331 R C 2.169 178.460 176.300 -0.015 0.000 1.126 331 R CA 1.498 57.593 56.100 -0.009 0.000 0.963 331 R CB 0.017 30.313 30.300 -0.007 0.000 0.858 331 R HN 0.039 nan 8.270 nan 0.000 0.435 332 S N 0.223 115.908 115.700 -0.025 0.000 2.382 332 S HA -0.092 4.379 4.470 0.002 0.000 0.228 332 S C 1.762 176.328 174.600 -0.058 0.000 1.027 332 S CA 1.092 59.269 58.200 -0.039 0.000 0.991 332 S CB -0.114 63.059 63.200 -0.046 0.000 0.823 332 S HN 0.370 nan 8.310 nan 0.000 0.469 333 R N 0.831 121.296 120.500 -0.057 0.000 2.092 333 R HA 0.092 4.433 4.340 0.002 0.000 0.231 333 R C 2.549 178.821 176.300 -0.046 0.000 1.119 333 R CA 0.826 56.882 56.100 -0.073 0.000 0.970 333 R CB -0.179 30.087 30.300 -0.056 0.000 0.864 333 R HN 0.306 nan 8.270 nan 0.000 0.440 334 R N 0.372 120.860 120.500 -0.019 0.000 2.075 334 R HA -0.046 4.295 4.340 0.002 0.000 0.232 334 R C 2.338 178.645 176.300 0.012 0.000 1.126 334 R CA 1.288 57.391 56.100 0.006 0.000 0.963 334 R CB -0.302 30.005 30.300 0.013 0.000 0.858 334 R HN 0.191 nan 8.270 nan 0.000 0.435 335 A N 1.445 124.264 122.820 -0.002 0.000 1.858 335 A HA -0.149 4.172 4.320 0.002 0.000 0.216 335 A C 2.209 179.796 177.584 0.005 0.000 1.190 335 A CA 1.153 53.193 52.037 0.004 0.000 0.617 335 A CB -0.657 18.340 19.000 -0.005 0.000 0.827 335 A HN 0.178 nan 8.150 nan 0.000 0.443 336 L N -0.587 120.615 121.223 -0.034 0.000 2.043 336 L HA -0.242 4.099 4.340 0.002 0.000 0.212 336 L C 2.531 179.445 176.870 0.074 0.000 1.075 336 L CA 1.582 56.398 54.840 -0.039 0.000 0.752 336 L CB -0.552 41.319 42.059 -0.313 0.000 0.891 336 L HN 0.413 nan 8.230 nan 0.000 0.432 337 I N -0.643 119.938 120.570 0.020 0.000 2.252 337 I HA -0.278 3.893 4.170 0.002 0.000 0.245 337 I C 2.220 178.305 176.117 -0.054 0.000 1.102 337 I CA 1.091 62.389 61.300 -0.002 0.000 1.385 337 I CB -0.367 37.640 38.000 0.011 0.000 1.064 337 I HN 0.261 nan 8.210 nan 0.000 0.414 338 D N 0.947 121.378 120.400 0.052 0.000 2.133 338 D HA -0.184 4.457 4.640 0.002 0.000 0.195 338 D C 2.048 178.386 176.300 0.063 0.000 0.997 338 D CA 1.322 55.394 54.000 0.119 0.000 0.840 338 D CB -0.035 40.818 40.800 0.089 0.000 0.947 338 D HN 0.034 nan 8.370 nan 0.000 0.452 339 L N 0.523 121.767 121.223 0.036 0.000 2.127 339 L HA -0.126 4.215 4.340 0.002 0.000 0.211 339 L C 2.588 179.451 176.870 -0.011 0.000 1.089 339 L CA 1.860 56.712 54.840 0.019 0.000 0.757 339 L CB -1.492 40.596 42.059 0.049 0.000 0.899 339 L HN 0.253 nan 8.230 nan 0.000 0.434 340 T N -5.404 109.115 114.554 -0.059 0.000 3.072 340 T HA -0.129 4.222 4.350 0.002 0.000 0.266 340 T C 1.627 176.229 174.700 -0.163 0.000 1.127 340 T CA 1.210 63.226 62.100 -0.139 0.000 1.107 340 T CB -0.399 68.361 68.868 -0.180 0.000 0.910 340 T HN 0.481 nan 8.240 nan 0.000 0.513 341 H N 0.227 119.313 119.070 0.027 0.000 2.379 341 H HA 0.380 4.937 4.556 0.002 0.000 0.308 341 H C 2.698 178.031 175.328 0.009 0.000 1.047 341 H CA 0.057 56.116 56.048 0.018 0.000 1.371 341 H CB 0.218 29.991 29.762 0.018 0.000 1.449 341 H HN 0.121 nan 8.280 nan 0.000 0.564 342 R N 0.498 121.074 120.500 0.126 0.000 2.139 342 R HA -0.128 4.213 4.340 0.002 0.000 0.243 342 R C 2.155 178.471 176.300 0.026 0.000 1.145 342 R CA 1.117 57.250 56.100 0.055 0.000 0.976 342 R CB -0.382 29.931 30.300 0.021 0.000 0.866 342 R HN 0.179 nan 8.270 nan 0.000 0.449 343 V N 1.157 121.086 119.914 0.025 0.000 2.594 343 V HA -0.192 3.929 4.120 0.002 0.000 0.253 343 V C 1.899 178.005 176.094 0.019 0.000 1.069 343 V CA 1.389 63.712 62.300 0.038 0.000 1.082 343 V CB -0.173 31.691 31.823 0.069 0.000 0.680 343 V HN 0.230 nan 8.190 nan 0.000 0.469 344 I N 0.603 121.193 120.570 0.033 0.000 2.400 344 I HA -0.062 4.109 4.170 0.002 0.000 0.248 344 I C 2.404 178.535 176.117 0.023 0.000 1.109 344 I CA 2.004 63.322 61.300 0.031 0.000 1.425 344 I CB -1.629 36.405 38.000 0.056 0.000 1.094 344 I HN 0.524 nan 8.210 nan 0.000 0.425 345 T N -1.528 113.044 114.554 0.031 0.000 3.107 345 T HA 0.143 4.494 4.350 0.002 0.000 0.249 345 T C 0.986 175.697 174.700 0.018 0.000 1.096 345 T CA -0.371 61.743 62.100 0.025 0.000 1.012 345 T CB -0.308 68.577 68.868 0.029 0.000 0.977 345 T HN 0.072 nan 8.240 nan 0.000 0.527 346 R N 2.014 122.520 120.500 0.010 0.000 2.494 346 R HA 0.050 4.391 4.340 0.002 0.000 0.291 346 R C 1.053 177.360 176.300 0.013 0.000 0.953 346 R CA 0.430 56.536 56.100 0.010 0.000 1.098 346 R CB -0.002 30.291 30.300 -0.013 0.000 0.911 346 R HN 0.420 nan 8.270 nan 0.000 0.407 347 N N 0.695 119.411 118.700 0.026 0.000 2.184 347 N HA -0.002 4.739 4.740 0.002 0.000 0.206 347 N C -0.158 175.372 175.510 0.035 0.000 1.151 347 N CA 0.112 53.179 53.050 0.027 0.000 0.878 347 N CB 0.431 38.934 38.487 0.028 0.000 1.014 347 N HN 0.251 nan 8.380 nan 0.000 0.512 348 K N 0.000 120.429 120.400 0.049 0.000 2.780 348 K HA 0.000 4.321 4.320 0.002 0.000 0.191 348 K CA 0.000 56.329 56.287 0.069 0.000 0.838 348 K CB 0.000 32.554 32.500 0.091 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543