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 1wws_1_B DATA FIRST_RESID 2 DATA SEQUENCE LXKVAEFERL FRQAAGLDVD KNDLKRVSDF LRNKLYDLLA VAERNAKYNG DATA SEQUENCE RDLIFEPDLP IAKGLQETLQ EFRRXDTALE LKPVLDALAA LPPLDLEVAE DATA SEQUENCE DVRNLLPELA GALVVAYARV LKELDPALKN PQTEHHERAE RVFNLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.780 176.870 -0.151 0.000 1.165 2 L CA 0.000 54.858 54.840 0.030 0.000 0.813 2 L CB 0.000 42.110 42.059 0.085 0.000 0.961 5 V N 0.996 121.004 119.914 0.158 0.000 2.252 5 V HA -0.336 3.784 4.120 0.000 0.000 0.249 5 V C 2.238 178.456 176.094 0.207 0.000 1.056 5 V CA 2.784 65.230 62.300 0.244 0.000 1.022 5 V CB -0.753 31.155 31.823 0.142 0.000 0.641 5 V HN 0.984 nan 8.190 nan 0.000 0.445 6 A N -0.814 122.077 122.820 0.118 0.000 1.978 6 A HA -0.265 4.055 4.320 0.000 0.000 0.220 6 A C 2.171 179.819 177.584 0.107 0.000 1.170 6 A CA 2.008 54.106 52.037 0.101 0.000 0.636 6 A CB -0.469 18.568 19.000 0.063 0.000 0.810 6 A HN 0.666 nan 8.150 nan 0.000 0.448 7 E N -1.315 118.923 120.200 0.062 0.000 2.072 7 E HA -0.118 4.233 4.350 0.000 0.000 0.191 7 E C 1.623 178.269 176.600 0.076 0.000 0.985 7 E CA 1.055 57.463 56.400 0.013 0.000 0.801 7 E CB -0.244 29.395 29.700 -0.102 0.000 0.750 7 E HN 0.644 nan 8.360 nan 0.000 0.452 8 F N 1.785 121.821 119.950 0.144 0.000 2.069 8 F HA -0.190 4.337 4.527 0.000 0.000 0.298 8 F C 2.214 178.244 175.800 0.382 0.000 1.113 8 F CA 1.458 59.610 58.000 0.253 0.000 1.214 8 F CB -0.470 38.679 39.000 0.249 0.000 0.978 8 F HN 0.008 nan 8.300 nan 0.000 0.474 9 E N -0.336 120.140 120.200 0.459 0.000 2.097 9 E HA -0.290 4.060 4.350 0.000 0.000 0.196 9 E C 2.317 179.090 176.600 0.288 0.000 1.000 9 E CA 1.438 58.034 56.400 0.327 0.000 0.804 9 E CB -0.346 29.464 29.700 0.184 0.000 0.740 9 E HN 0.322 nan 8.360 nan 0.000 0.454 10 R N 0.907 121.534 120.500 0.212 0.000 2.096 10 R HA -0.136 4.204 4.340 0.000 0.000 0.235 10 R C 2.302 178.697 176.300 0.158 0.000 1.127 10 R CA 1.002 57.192 56.100 0.151 0.000 0.968 10 R CB -0.105 30.256 30.300 0.102 0.000 0.861 10 R HN 0.171 nan 8.270 nan 0.000 0.440 11 L N -0.461 120.869 121.223 0.179 0.000 2.072 11 L HA -0.115 4.225 4.340 0.000 0.000 0.205 11 L C 2.209 179.126 176.870 0.079 0.000 1.079 11 L CA 1.104 56.011 54.840 0.111 0.000 0.752 11 L CB -0.467 41.627 42.059 0.058 0.000 0.906 11 L HN 0.154 nan 8.230 nan 0.000 0.436 12 F N 0.434 120.483 119.950 0.164 0.000 2.134 12 F HA -0.196 4.331 4.527 0.000 0.000 0.299 12 F C 2.778 178.637 175.800 0.098 0.000 1.097 12 F CA 1.411 59.497 58.000 0.143 0.000 1.264 12 F CB -0.361 38.727 39.000 0.148 0.000 1.001 12 F HN -0.087 nan 8.300 nan 0.000 0.479 13 R N -0.001 120.663 120.500 0.274 0.000 2.070 13 R HA -0.173 4.167 4.340 0.000 0.000 0.232 13 R C 2.191 178.558 176.300 0.112 0.000 1.138 13 R CA 1.773 57.971 56.100 0.164 0.000 0.936 13 R CB -0.675 29.704 30.300 0.132 0.000 0.839 13 R HN 0.380 nan 8.270 nan 0.000 0.429 14 Q N -0.090 119.769 119.800 0.098 0.000 2.119 14 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 14 Q C 2.125 178.161 176.000 0.059 0.000 0.972 14 Q CA 1.463 57.305 55.803 0.065 0.000 0.847 14 Q CB -0.057 28.712 28.738 0.052 0.000 0.903 14 Q HN 0.362 nan 8.270 nan 0.000 0.433 15 A N 0.377 123.237 122.820 0.067 0.000 1.970 15 A HA 0.190 4.510 4.320 0.000 0.000 0.216 15 A C 1.789 179.407 177.584 0.058 0.000 1.170 15 A CA 1.378 53.448 52.037 0.055 0.000 0.645 15 A CB 0.087 19.114 19.000 0.044 0.000 0.816 15 A HN 0.324 nan 8.150 nan 0.000 0.447 16 A N -2.770 120.097 122.820 0.078 0.000 2.704 16 A HA 0.476 4.796 4.320 0.000 0.000 0.260 16 A C 1.322 178.951 177.584 0.076 0.000 1.144 16 A CA 0.901 52.982 52.037 0.074 0.000 0.985 16 A CB -0.533 18.517 19.000 0.084 0.000 1.256 16 A HN 1.871 nan 8.150 nan 0.000 0.598 17 G N 0.358 109.210 108.800 0.086 0.000 2.323 17 G HA2 -0.211 3.749 3.960 0.000 0.000 0.292 17 G HA3 -0.211 3.749 3.960 0.000 0.000 0.292 17 G C -0.106 174.839 174.900 0.075 0.000 1.040 17 G CA 0.805 45.949 45.100 0.073 0.000 0.942 17 G HN 0.626 nan 8.290 nan 0.000 0.506 18 L N -0.487 120.813 121.223 0.128 0.000 2.334 18 L HA 0.607 4.948 4.340 0.000 0.000 0.273 18 L C -0.553 176.373 176.870 0.093 0.000 1.013 18 L CA -1.097 53.806 54.840 0.105 0.000 0.816 18 L CB 1.748 43.907 42.059 0.167 0.000 1.278 18 L HN -0.066 nan 8.230 nan 0.000 0.431 19 D N 1.767 122.173 120.400 0.010 0.000 2.414 19 D HA 0.338 4.978 4.640 0.000 0.000 0.232 19 D C -0.666 175.580 176.300 -0.090 0.000 1.070 19 D CA -0.113 53.876 54.000 -0.017 0.000 0.839 19 D CB 2.051 42.847 40.800 -0.008 0.000 1.079 19 D HN 0.201 nan 8.370 nan 0.000 0.521 20 V N 0.639 120.443 119.914 -0.183 0.000 2.432 20 V HA 0.369 4.489 4.120 0.000 0.000 0.275 20 V C 0.411 176.416 176.094 -0.149 0.000 1.043 20 V CA -0.922 61.228 62.300 -0.250 0.000 0.925 20 V CB 1.632 33.082 31.823 -0.622 0.000 0.985 20 V HN 0.283 nan 8.190 nan 0.000 0.466 21 D N 3.822 124.171 120.400 -0.085 0.000 2.425 21 D HA 0.083 4.723 4.640 0.000 0.000 0.247 21 D C 1.092 177.327 176.300 -0.108 0.000 1.147 21 D CA 0.182 54.142 54.000 -0.067 0.000 0.879 21 D CB 1.333 42.115 40.800 -0.029 0.000 1.179 21 D HN 0.695 nan 8.370 nan 0.000 0.456 22 K N 2.566 122.917 120.400 -0.082 0.000 2.160 22 K HA -0.150 4.170 4.320 0.000 0.000 0.206 22 K C 1.250 177.787 176.600 -0.104 0.000 1.047 22 K CA 0.804 57.039 56.287 -0.086 0.000 0.930 22 K CB 0.042 32.514 32.500 -0.048 0.000 0.720 22 K HN 0.422 nan 8.250 nan 0.000 0.450 23 N N 1.125 119.773 118.700 -0.087 0.000 2.609 23 N HA -0.097 4.643 4.740 0.000 0.000 0.190 23 N C 0.413 175.844 175.510 -0.132 0.000 1.157 23 N CA 0.963 53.961 53.050 -0.087 0.000 0.918 23 N CB 0.170 38.622 38.487 -0.057 0.000 0.978 23 N HN 0.262 nan 8.380 nan 0.000 0.448 24 D N -0.509 119.773 120.400 -0.197 0.000 2.469 24 D HA 0.130 4.770 4.640 0.000 0.000 0.240 24 D C 2.020 178.066 176.300 -0.423 0.000 1.087 24 D CA -0.186 53.612 54.000 -0.336 0.000 0.876 24 D CB 0.464 40.983 40.800 -0.469 0.000 1.160 24 D HN 0.136 nan 8.370 nan 0.000 0.497 25 L N 1.291 122.293 121.223 -0.368 0.000 2.079 25 L HA -0.178 4.162 4.340 0.000 0.000 0.210 25 L C 2.533 179.160 176.870 -0.405 0.000 1.081 25 L CA 1.230 55.799 54.840 -0.451 0.000 0.752 25 L CB -0.230 41.616 42.059 -0.356 0.000 0.896 25 L HN -0.010 nan 8.230 nan 0.000 0.433 26 K N 0.305 120.557 120.400 -0.247 0.000 2.026 26 K HA -0.264 4.056 4.320 0.000 0.000 0.208 26 K C 2.335 178.832 176.600 -0.172 0.000 1.048 26 K CA 1.521 57.708 56.287 -0.167 0.000 0.929 26 K CB 0.002 32.439 32.500 -0.104 0.000 0.713 26 K HN 0.001 nan 8.250 nan 0.000 0.439 27 R N 0.885 121.270 120.500 -0.193 0.000 2.081 27 R HA -0.063 4.277 4.340 0.000 0.000 0.235 27 R C 1.992 178.186 176.300 -0.177 0.000 1.131 27 R CA 1.490 57.495 56.100 -0.157 0.000 0.960 27 R CB -0.851 29.347 30.300 -0.171 0.000 0.856 27 R HN 0.100 nan 8.270 nan 0.000 0.436 28 V N 0.199 119.917 119.914 -0.328 0.000 2.287 28 V HA -0.251 3.869 4.120 0.000 0.000 0.248 28 V C 2.374 178.307 176.094 -0.270 0.000 1.053 28 V CA 2.212 64.278 62.300 -0.390 0.000 1.027 28 V CB -0.790 30.713 31.823 -0.533 0.000 0.646 28 V HN 0.539 nan 8.190 nan 0.000 0.447 29 S N -0.359 115.161 115.700 -0.301 0.000 2.356 29 S HA -0.233 4.238 4.470 0.000 0.000 0.223 29 S C 1.766 176.364 174.600 -0.003 0.000 1.032 29 S CA 1.926 60.082 58.200 -0.074 0.000 1.005 29 S CB -0.443 62.760 63.200 0.004 0.000 0.867 29 S HN 0.664 nan 8.310 nan 0.000 0.449 30 D N 0.246 120.632 120.400 -0.023 0.000 2.144 30 D HA -0.053 4.587 4.640 0.000 0.000 0.199 30 D C 1.551 177.865 176.300 0.024 0.000 0.984 30 D CA 0.830 54.830 54.000 -0.001 0.000 0.834 30 D CB -0.522 40.275 40.800 -0.006 0.000 0.955 30 D HN 0.493 nan 8.370 nan 0.000 0.465 31 F N 1.341 121.225 119.950 -0.109 0.000 2.102 31 F HA -0.092 4.435 4.527 0.000 0.000 0.298 31 F C 2.060 177.823 175.800 -0.062 0.000 1.105 31 F CA 1.160 59.105 58.000 -0.091 0.000 1.239 31 F CB -0.293 38.618 39.000 -0.149 0.000 0.991 31 F HN -0.123 nan 8.300 nan 0.000 0.474 32 L N 0.087 121.197 121.223 -0.189 0.000 2.156 32 L HA -0.109 4.231 4.340 0.000 0.000 0.208 32 L C 2.705 179.506 176.870 -0.115 0.000 1.095 32 L CA 0.943 55.660 54.840 -0.205 0.000 0.770 32 L CB -0.760 41.254 42.059 -0.075 0.000 0.914 32 L HN 0.122 nan 8.230 nan 0.000 0.439 33 R N 0.967 121.433 120.500 -0.056 0.000 2.096 33 R HA -0.160 4.180 4.340 0.000 0.000 0.235 33 R C 1.706 177.998 176.300 -0.014 0.000 1.127 33 R CA 1.667 57.760 56.100 -0.013 0.000 0.968 33 R CB -0.296 30.006 30.300 0.003 0.000 0.861 33 R HN 0.371 nan 8.270 nan 0.000 0.440 34 N N 0.885 119.541 118.700 -0.073 0.000 2.188 34 N HA -0.103 4.637 4.740 0.000 0.000 0.184 34 N C 1.541 177.031 175.510 -0.032 0.000 1.018 34 N CA 1.010 54.029 53.050 -0.052 0.000 0.858 34 N CB -0.110 38.322 38.487 -0.091 0.000 0.989 34 N HN 0.149 nan 8.380 nan 0.000 0.426 35 K N 0.694 120.997 120.400 -0.162 0.000 2.097 35 K HA -0.014 4.306 4.320 0.000 0.000 0.205 35 K C 1.882 178.465 176.600 -0.028 0.000 1.050 35 K CA 0.320 56.537 56.287 -0.118 0.000 0.938 35 K CB -0.649 31.751 32.500 -0.166 0.000 0.718 35 K HN 0.150 nan 8.250 nan 0.000 0.442 36 L N 0.309 121.524 121.223 -0.013 0.000 2.093 36 L HA -0.137 4.203 4.340 0.000 0.000 0.208 36 L C 2.273 179.159 176.870 0.026 0.000 1.085 36 L CA 1.520 56.361 54.840 0.002 0.000 0.755 36 L CB -0.740 41.320 42.059 0.002 0.000 0.904 36 L HN 0.151 nan 8.230 nan 0.000 0.435 37 Y N 0.357 120.625 120.300 -0.053 0.000 2.181 37 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 37 Y C 2.188 178.066 175.900 -0.037 0.000 1.146 37 Y CA 2.097 60.172 58.100 -0.041 0.000 1.164 37 Y CB -0.236 38.201 38.460 -0.039 0.000 0.982 37 Y HN 0.309 nan 8.280 nan 0.000 0.515 38 D N 0.156 120.589 120.400 0.055 0.000 2.144 38 D HA -0.171 4.469 4.640 0.000 0.000 0.200 38 D C 2.300 178.545 176.300 -0.091 0.000 0.978 38 D CA 1.359 55.345 54.000 -0.023 0.000 0.833 38 D CB -0.356 40.462 40.800 0.030 0.000 0.961 38 D HN 0.414 nan 8.370 nan 0.000 0.470 39 L N 0.167 121.346 121.223 -0.073 0.000 2.046 39 L HA -0.141 4.199 4.340 0.000 0.000 0.208 39 L C 2.512 179.317 176.870 -0.109 0.000 1.077 39 L CA 0.727 55.522 54.840 -0.074 0.000 0.747 39 L CB -0.327 41.701 42.059 -0.052 0.000 0.896 39 L HN 0.035 nan 8.230 nan 0.000 0.432 40 L N -0.650 120.479 121.223 -0.157 0.000 2.141 40 L HA -0.134 4.206 4.340 0.000 0.000 0.209 40 L C 2.812 179.538 176.870 -0.241 0.000 1.094 40 L CA 0.909 55.635 54.840 -0.189 0.000 0.763 40 L CB -0.597 41.336 42.059 -0.210 0.000 0.908 40 L HN 0.214 nan 8.230 nan 0.000 0.437 41 A N -0.489 122.124 122.820 -0.344 0.000 1.930 41 A HA -0.122 4.198 4.320 0.000 0.000 0.217 41 A C 2.313 179.806 177.584 -0.151 0.000 1.175 41 A CA 1.531 53.388 52.037 -0.300 0.000 0.627 41 A CB -0.662 18.134 19.000 -0.340 0.000 0.815 41 A HN 0.181 nan 8.150 nan 0.000 0.443 42 V N -0.223 119.619 119.914 -0.121 0.000 2.358 42 V HA -0.194 3.926 4.120 0.000 0.000 0.246 42 V C 3.035 179.090 176.094 -0.065 0.000 1.047 42 V CA 1.735 63.989 62.300 -0.077 0.000 1.035 42 V CB -1.094 30.689 31.823 -0.066 0.000 0.658 42 V HN 0.600 nan 8.190 nan 0.000 0.452 43 A N -0.131 122.646 122.820 -0.072 0.000 1.902 43 A HA -0.290 4.030 4.320 0.000 0.000 0.217 43 A C 2.258 179.820 177.584 -0.036 0.000 1.181 43 A CA 2.106 54.115 52.037 -0.047 0.000 0.623 43 A CB -0.495 18.473 19.000 -0.054 0.000 0.818 43 A HN 0.647 nan 8.150 nan 0.000 0.443 44 E N -0.387 119.775 120.200 -0.063 0.000 2.106 44 E HA -0.219 4.131 4.350 0.000 0.000 0.192 44 E C 2.238 178.831 176.600 -0.011 0.000 0.984 44 E CA 1.160 57.533 56.400 -0.045 0.000 0.806 44 E CB -0.152 29.506 29.700 -0.070 0.000 0.750 44 E HN 0.593 nan 8.360 nan 0.000 0.458 45 R N 0.176 120.666 120.500 -0.017 0.000 2.081 45 R HA -0.137 4.204 4.340 0.000 0.000 0.235 45 R C 1.912 178.243 176.300 0.051 0.000 1.131 45 R CA 1.764 57.870 56.100 0.011 0.000 0.960 45 R CB -0.105 30.186 30.300 -0.014 0.000 0.856 45 R HN 0.200 nan 8.270 nan 0.000 0.436 46 N N 0.485 119.202 118.700 0.027 0.000 2.188 46 N HA -0.119 4.621 4.740 0.000 0.000 0.184 46 N C 1.545 177.137 175.510 0.137 0.000 1.018 46 N CA 1.393 54.481 53.050 0.064 0.000 0.858 46 N CB -0.326 38.171 38.487 0.017 0.000 0.989 46 N HN 0.308 nan 8.380 nan 0.000 0.426 47 A N 1.505 124.381 122.820 0.093 0.000 1.902 47 A HA -0.126 4.194 4.320 0.000 0.000 0.217 47 A C 2.140 179.784 177.584 0.100 0.000 1.181 47 A CA 1.349 53.448 52.037 0.103 0.000 0.623 47 A CB -0.338 18.697 19.000 0.059 0.000 0.818 47 A HN 0.230 nan 8.150 nan 0.000 0.443 48 K N -1.805 118.646 120.400 0.085 0.000 2.097 48 K HA -0.138 4.182 4.320 0.000 0.000 0.205 48 K C 1.943 178.597 176.600 0.091 0.000 1.050 48 K CA 1.551 57.881 56.287 0.071 0.000 0.938 48 K CB -0.351 32.182 32.500 0.056 0.000 0.718 48 K HN 0.636 nan 8.250 nan 0.000 0.442 49 Y N 2.059 122.364 120.300 0.009 0.000 2.224 49 Y HA -0.152 4.398 4.550 0.000 0.000 0.289 49 Y C 1.365 177.272 175.900 0.011 0.000 1.146 49 Y CA 1.377 59.481 58.100 0.007 0.000 1.182 49 Y CB 0.023 38.486 38.460 0.005 0.000 0.983 49 Y HN 0.048 nan 8.280 nan 0.000 0.524 50 N N 0.247 119.009 118.700 0.102 0.000 2.383 50 N HA 0.078 4.819 4.740 0.000 0.000 0.192 50 N C 0.889 176.388 175.510 -0.017 0.000 1.141 50 N CA 0.951 54.012 53.050 0.017 0.000 0.851 50 N CB 0.081 38.641 38.487 0.121 0.000 0.976 50 N HN 0.514 nan 8.380 nan 0.000 0.465 51 G N 1.433 110.220 108.800 -0.022 0.000 2.246 51 G HA2 -0.304 3.656 3.960 0.000 0.000 0.273 51 G HA3 -0.304 3.656 3.960 0.000 0.000 0.273 51 G C -0.007 174.908 174.900 0.024 0.000 1.055 51 G CA 0.042 45.133 45.100 -0.014 0.000 0.851 51 G HN 0.316 nan 8.290 nan 0.000 0.500 52 R N -0.726 119.808 120.500 0.057 0.000 2.778 52 R HA 0.433 4.773 4.340 0.000 0.000 0.277 52 R C -0.035 176.308 176.300 0.073 0.000 0.977 52 R CA -0.853 55.303 56.100 0.095 0.000 0.950 52 R CB 0.985 31.392 30.300 0.180 0.000 1.165 52 R HN 0.082 nan 8.270 nan 0.000 0.474 53 D N 1.495 121.937 120.400 0.070 0.000 2.349 53 D HA 0.113 4.753 4.640 0.000 0.000 0.214 53 D C -0.235 176.061 176.300 -0.006 0.000 1.063 53 D CA 0.553 54.570 54.000 0.029 0.000 0.847 53 D CB 0.502 41.317 40.800 0.025 0.000 0.933 53 D HN 0.068 nan 8.370 nan 0.000 0.513 54 L N 0.378 121.596 121.223 -0.009 0.000 2.393 54 L HA 0.416 4.756 4.340 0.000 0.000 0.260 54 L C -0.408 176.301 176.870 -0.268 0.000 1.002 54 L CA -0.649 54.072 54.840 -0.199 0.000 0.818 54 L CB 2.808 44.634 42.059 -0.388 0.000 1.369 54 L HN -0.238 nan 8.230 nan 0.000 0.412 55 I N 1.807 122.165 120.570 -0.355 0.000 2.331 55 I HA 0.366 4.536 4.170 0.000 0.000 0.292 55 I C -0.788 175.061 176.117 -0.447 0.000 0.998 55 I CA -0.080 61.076 61.300 -0.240 0.000 1.267 55 I CB 0.713 38.622 38.000 -0.152 0.000 1.386 55 I HN 0.317 nan 8.210 nan 0.000 0.476 56 F N 3.018 122.964 119.950 -0.006 0.000 2.594 56 F HA 0.268 4.795 4.527 0.000 0.000 0.335 56 F C 1.504 177.300 175.800 -0.007 0.000 1.058 56 F CA -0.632 57.365 58.000 -0.005 0.000 0.981 56 F CB 0.965 39.965 39.000 -0.000 0.000 1.289 56 F HN 0.473 nan 8.300 nan 0.000 0.490 57 E N 0.977 121.300 120.200 0.204 0.000 2.097 57 E HA -0.173 4.177 4.350 0.000 0.000 0.196 57 E C -1.018 175.629 176.600 0.079 0.000 1.000 57 E CA 1.703 58.164 56.400 0.101 0.000 0.804 57 E CB -0.809 28.940 29.700 0.083 0.000 0.740 57 E HN 0.358 nan 8.360 nan 0.000 0.454 58 P HA -0.112 nan 4.420 nan 0.000 0.225 58 P C 0.316 177.647 177.300 0.050 0.000 1.148 58 P CA 1.134 64.268 63.100 0.056 0.000 0.779 58 P CB 0.041 31.770 31.700 0.047 0.000 0.780 59 D N -0.850 119.594 120.400 0.074 0.000 2.224 59 D HA -0.024 4.616 4.640 0.000 0.000 0.205 59 D C 0.852 177.157 176.300 0.008 0.000 0.965 59 D CA 0.585 54.614 54.000 0.048 0.000 0.852 59 D CB -0.255 40.583 40.800 0.063 0.000 0.947 59 D HN 0.223 nan 8.370 nan 0.000 0.494 60 L N 2.822 124.048 121.223 0.005 0.000 2.410 60 L HA 0.132 4.472 4.340 0.000 0.000 0.273 60 L C -1.846 175.013 176.870 -0.018 0.000 1.152 60 L CA -1.353 53.477 54.840 -0.017 0.000 0.855 60 L CB 0.510 42.559 42.059 -0.016 0.000 1.129 60 L HN -0.174 nan 8.230 nan 0.000 0.463 61 P HA 0.165 nan 4.420 nan 0.000 0.237 61 P C -0.479 176.803 177.300 -0.030 0.000 1.788 61 P CA 0.139 63.220 63.100 -0.032 0.000 1.061 61 P CB -0.256 31.420 31.700 -0.040 0.000 1.967 62 I N 1.763 122.320 120.570 -0.022 0.000 2.306 62 I HA 0.341 4.511 4.170 0.000 0.000 0.288 62 I C 1.022 177.127 176.117 -0.020 0.000 1.036 62 I CA -0.855 60.432 61.300 -0.021 0.000 1.221 62 I CB 1.360 39.353 38.000 -0.012 0.000 1.385 62 I HN 0.154 nan 8.210 nan 0.000 0.472 63 A N 6.130 128.934 122.820 -0.027 0.000 2.346 63 A HA 0.192 4.512 4.320 0.000 0.000 0.252 63 A C 1.506 179.079 177.584 -0.018 0.000 1.089 63 A CA -0.290 51.733 52.037 -0.024 0.000 0.797 63 A CB 0.439 19.419 19.000 -0.032 0.000 1.047 63 A HN 0.858 nan 8.150 nan 0.000 0.494 64 K N 0.495 120.886 120.400 -0.014 0.000 2.074 64 K HA -0.186 4.134 4.320 0.000 0.000 0.209 64 K C 1.813 178.408 176.600 -0.008 0.000 1.048 64 K CA 2.048 58.330 56.287 -0.008 0.000 0.926 64 K CB -0.565 31.931 32.500 -0.007 0.000 0.713 64 K HN 0.816 nan 8.250 nan 0.000 0.444 65 G N 1.180 109.971 108.800 -0.015 0.000 2.418 65 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 65 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 65 G C 1.367 176.259 174.900 -0.013 0.000 1.158 65 G CA 0.707 45.799 45.100 -0.015 0.000 0.771 65 G HN 0.302 nan 8.290 nan 0.000 0.545 66 L N 0.359 121.568 121.223 -0.023 0.000 2.093 66 L HA 0.050 4.390 4.340 0.000 0.000 0.208 66 L C 2.732 179.603 176.870 0.002 0.000 1.085 66 L CA 2.129 56.957 54.840 -0.020 0.000 0.755 66 L CB -0.618 41.418 42.059 -0.037 0.000 0.904 66 L HN 0.297 nan 8.230 nan 0.000 0.435 67 Q N 0.237 120.039 119.800 0.003 0.000 2.096 67 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 67 Q C 2.017 178.033 176.000 0.026 0.000 0.982 67 Q CA 2.233 58.045 55.803 0.014 0.000 0.850 67 Q CB -0.199 28.545 28.738 0.010 0.000 0.901 67 Q HN 0.670 nan 8.270 nan 0.000 0.422 68 E N -1.171 119.041 120.200 0.020 0.000 2.150 68 E HA -0.116 4.234 4.350 0.000 0.000 0.193 68 E C 1.838 178.463 176.600 0.041 0.000 0.985 68 E CA 1.389 57.805 56.400 0.026 0.000 0.814 68 E CB -0.012 29.698 29.700 0.017 0.000 0.752 68 E HN 0.349 nan 8.360 nan 0.000 0.466 69 T N 1.587 116.166 114.554 0.042 0.000 2.857 69 T HA -0.093 4.257 4.350 0.000 0.000 0.266 69 T C 1.800 176.560 174.700 0.101 0.000 1.048 69 T CA 0.552 62.691 62.100 0.064 0.000 1.139 69 T CB -0.136 68.763 68.868 0.052 0.000 0.874 69 T HN 0.047 nan 8.240 nan 0.000 0.455 70 L N 1.374 122.648 121.223 0.086 0.000 2.042 70 L HA -0.076 4.264 4.340 0.000 0.000 0.210 70 L C 2.326 179.298 176.870 0.170 0.000 1.076 70 L CA 1.783 56.697 54.840 0.123 0.000 0.749 70 L CB -0.704 41.398 42.059 0.072 0.000 0.893 70 L HN 0.071 nan 8.230 nan 0.000 0.432 71 Q N -0.365 119.496 119.800 0.101 0.000 2.119 71 Q HA -0.229 4.111 4.340 0.000 0.000 0.201 71 Q C 2.205 178.244 176.000 0.066 0.000 0.972 71 Q CA 1.545 57.393 55.803 0.074 0.000 0.847 71 Q CB -0.177 28.587 28.738 0.043 0.000 0.903 71 Q HN 0.632 nan 8.270 nan 0.000 0.433 72 E N 0.209 120.457 120.200 0.080 0.000 2.077 72 E HA -0.166 4.185 4.350 0.000 0.000 0.193 72 E C 1.622 178.268 176.600 0.077 0.000 0.989 72 E CA 0.919 57.359 56.400 0.066 0.000 0.800 72 E CB -0.368 29.377 29.700 0.075 0.000 0.746 72 E HN 0.302 nan 8.360 nan 0.000 0.452 73 F N 0.931 120.884 119.950 0.005 0.000 2.113 73 F HA -0.041 4.486 4.527 0.000 0.000 0.297 73 F C 2.107 177.906 175.800 -0.002 0.000 1.103 73 F CA 1.590 59.590 58.000 0.001 0.000 1.248 73 F CB -0.235 38.765 39.000 0.001 0.000 0.999 73 F HN -0.105 nan 8.300 nan 0.000 0.475 74 R N 0.323 120.729 120.500 -0.157 0.000 2.117 74 R HA -0.121 4.219 4.340 0.000 0.000 0.243 74 R C 1.218 177.371 176.300 -0.244 0.000 1.143 74 R CA 1.060 57.017 56.100 -0.238 0.000 0.968 74 R CB -0.368 29.925 30.300 -0.010 0.000 0.863 74 R HN 0.286 nan 8.270 nan 0.000 0.444 78 T N 0.617 115.001 114.554 -0.283 0.000 2.864 78 T HA 0.636 4.986 4.350 0.000 0.000 0.310 78 T C 0.008 174.669 174.700 -0.065 0.000 1.040 78 T CA -0.353 61.649 62.100 -0.164 0.000 0.977 78 T CB 1.454 70.234 68.868 -0.148 0.000 0.976 78 T HN 0.297 nan 8.240 nan 0.000 0.459 79 A N 4.732 127.548 122.820 -0.006 0.000 2.276 79 A HA 0.734 5.054 4.320 0.000 0.000 0.300 79 A C -0.195 177.427 177.584 0.063 0.000 1.235 79 A CA -0.507 51.554 52.037 0.040 0.000 0.867 79 A CB 0.094 19.101 19.000 0.013 0.000 1.137 79 A HN 0.847 nan 8.150 nan 0.000 0.527 80 L N 2.254 123.535 121.223 0.096 0.000 2.334 80 L HA 0.399 4.740 4.340 0.000 0.000 0.273 80 L C 0.352 177.231 176.870 0.014 0.000 1.013 80 L CA -0.615 54.251 54.840 0.043 0.000 0.816 80 L CB 1.774 43.852 42.059 0.032 0.000 1.278 80 L HN 0.749 nan 8.230 nan 0.000 0.431 81 E N 1.391 121.585 120.200 -0.010 0.000 2.383 81 E HA 0.068 4.418 4.350 0.000 0.000 0.264 81 E C 0.589 177.179 176.600 -0.017 0.000 1.050 81 E CA -0.195 56.198 56.400 -0.011 0.000 0.896 81 E CB 1.645 31.336 29.700 -0.015 0.000 0.982 81 E HN 0.521 nan 8.360 nan 0.000 0.424 82 L N 2.910 124.127 121.223 -0.010 0.000 2.068 82 L HA -0.125 4.215 4.340 0.000 0.000 0.204 82 L C 1.961 178.823 176.870 -0.013 0.000 1.076 82 L CA 1.217 56.050 54.840 -0.012 0.000 0.753 82 L CB -0.080 41.974 42.059 -0.007 0.000 0.910 82 L HN 0.564 nan 8.230 nan 0.000 0.439 83 K N 0.207 120.601 120.400 -0.010 0.000 2.052 83 K HA -0.233 4.087 4.320 0.000 0.000 0.215 83 K C -0.344 176.252 176.600 -0.007 0.000 1.053 83 K CA 2.168 58.450 56.287 -0.007 0.000 0.934 83 K CB -1.420 31.077 32.500 -0.005 0.000 0.717 83 K HN 0.349 nan 8.250 nan 0.000 0.450 84 P HA -0.131 nan 4.420 nan 0.000 0.216 84 P C 1.439 178.734 177.300 -0.008 0.000 1.150 84 P CA 0.982 64.075 63.100 -0.011 0.000 0.837 84 P CB 0.095 31.781 31.700 -0.025 0.000 0.786 85 V N -0.595 119.309 119.914 -0.016 0.000 2.307 85 V HA -0.202 3.918 4.120 0.000 0.000 0.245 85 V C 2.416 178.512 176.094 0.002 0.000 1.045 85 V CA 1.579 63.872 62.300 -0.011 0.000 1.024 85 V CB -1.222 30.586 31.823 -0.025 0.000 0.651 85 V HN 0.063 nan 8.190 nan 0.000 0.449 86 L N -0.189 121.034 121.223 -0.000 0.000 2.083 86 L HA -0.175 4.166 4.340 0.000 0.000 0.209 86 L C 2.361 179.237 176.870 0.011 0.000 1.083 86 L CA 1.502 56.346 54.840 0.006 0.000 0.752 86 L CB -0.767 41.293 42.059 0.000 0.000 0.899 86 L HN 0.339 nan 8.230 nan 0.000 0.433 87 D N 0.244 120.648 120.400 0.007 0.000 2.144 87 D HA -0.129 4.512 4.640 0.000 0.000 0.200 87 D C 2.231 178.537 176.300 0.009 0.000 0.978 87 D CA 1.424 55.428 54.000 0.007 0.000 0.833 87 D CB 0.025 40.828 40.800 0.005 0.000 0.961 87 D HN 0.302 nan 8.370 nan 0.000 0.470 88 A N 0.666 123.493 122.820 0.013 0.000 1.898 88 A HA -0.098 4.223 4.320 0.000 0.000 0.216 88 A C 2.346 179.936 177.584 0.011 0.000 1.181 88 A CA 0.842 52.888 52.037 0.014 0.000 0.620 88 A CB -0.756 18.259 19.000 0.026 0.000 0.819 88 A HN 0.205 nan 8.150 nan 0.000 0.442 89 L N -0.724 120.516 121.223 0.029 0.000 2.201 89 L HA -0.118 4.222 4.340 0.000 0.000 0.212 89 L C 2.845 179.743 176.870 0.047 0.000 1.105 89 L CA 0.724 55.600 54.840 0.060 0.000 0.775 89 L CB -0.401 41.717 42.059 0.098 0.000 0.913 89 L HN 0.422 nan 8.230 nan 0.000 0.440 90 A N 0.046 122.882 122.820 0.027 0.000 2.172 90 A HA -0.015 4.305 4.320 0.000 0.000 0.216 90 A C 2.411 179.992 177.584 -0.004 0.000 1.154 90 A CA 1.259 53.307 52.037 0.019 0.000 0.701 90 A CB -0.435 18.572 19.000 0.012 0.000 0.789 90 A HN 0.377 nan 8.150 nan 0.000 0.465 91 A N -0.825 121.981 122.820 -0.024 0.000 2.119 91 A HA 0.381 4.701 4.320 0.000 0.000 0.217 91 A C 0.939 178.473 177.584 -0.082 0.000 1.153 91 A CA 0.354 52.364 52.037 -0.044 0.000 0.692 91 A CB -0.221 18.751 19.000 -0.047 0.000 0.799 91 A HN 0.448 nan 8.150 nan 0.000 0.458 92 L N -0.841 120.313 121.223 -0.116 0.000 2.332 92 L HA 0.393 4.733 4.340 0.000 0.000 0.269 92 L C -2.440 174.392 176.870 -0.063 0.000 1.016 92 L CA -2.638 52.067 54.840 -0.225 0.000 0.809 92 L CB 0.869 42.543 42.059 -0.642 0.000 1.280 92 L HN -0.113 nan 8.230 nan 0.000 0.447 93 P HA 0.012 nan 4.420 nan 0.000 0.264 93 P C -2.399 175.011 177.300 0.183 0.000 1.183 93 P CA -0.464 62.692 63.100 0.093 0.000 0.763 93 P CB -0.278 31.494 31.700 0.120 0.000 0.807 94 P HA 0.110 nan 4.420 nan 0.000 0.275 94 P C -0.394 176.942 177.300 0.061 0.000 1.228 94 P CA -0.065 63.085 63.100 0.084 0.000 0.786 94 P CB 0.779 32.505 31.700 0.044 0.000 0.927 95 L N 2.214 123.453 121.223 0.026 0.000 2.467 95 L HA 0.064 4.405 4.340 0.000 0.000 0.270 95 L C 1.676 178.539 176.870 -0.011 0.000 1.205 95 L CA -0.023 54.806 54.840 -0.018 0.000 0.828 95 L CB 0.022 42.048 42.059 -0.054 0.000 1.101 95 L HN 0.341 nan 8.230 nan 0.000 0.479 96 D N 1.309 121.700 120.400 -0.015 0.000 2.194 96 D HA 0.092 4.732 4.640 0.000 0.000 0.204 96 D C 0.494 176.782 176.300 -0.020 0.000 0.964 96 D CA 0.981 54.974 54.000 -0.010 0.000 0.846 96 D CB 0.266 41.063 40.800 -0.006 0.000 0.962 96 D HN 0.265 nan 8.370 nan 0.000 0.490 97 L N 1.107 122.310 121.223 -0.032 0.000 2.360 97 L HA 0.263 4.603 4.340 0.000 0.000 0.271 97 L C 0.690 177.522 176.870 -0.062 0.000 1.057 97 L CA -0.771 54.042 54.840 -0.044 0.000 0.803 97 L CB 1.614 43.643 42.059 -0.049 0.000 1.207 97 L HN -0.126 nan 8.230 nan 0.000 0.445 98 E N 1.561 121.718 120.200 -0.072 0.000 2.373 98 E HA 0.293 4.643 4.350 0.000 0.000 0.267 98 E C -0.904 175.610 176.600 -0.143 0.000 1.032 98 E CA -0.691 55.655 56.400 -0.089 0.000 0.889 98 E CB 1.505 31.157 29.700 -0.079 0.000 0.984 98 E HN 0.404 nan 8.360 nan 0.000 0.425 99 V N 1.411 121.241 119.914 -0.140 0.000 2.539 99 V HA 0.706 4.826 4.120 0.000 0.000 0.292 99 V C 0.295 176.252 176.094 -0.229 0.000 1.045 99 V CA -0.518 61.669 62.300 -0.189 0.000 0.945 99 V CB 0.974 32.721 31.823 -0.127 0.000 0.993 99 V HN 0.818 nan 8.190 nan 0.000 0.464 100 A N 2.379 124.977 122.820 -0.371 0.000 2.406 100 A HA 0.367 4.687 4.320 0.000 0.000 0.243 100 A C 1.149 178.654 177.584 -0.132 0.000 1.082 100 A CA 0.311 52.147 52.037 -0.335 0.000 0.786 100 A CB 0.102 18.747 19.000 -0.592 0.000 1.029 100 A HN 1.096 nan 8.150 nan 0.000 0.495 101 E N 0.528 120.695 120.200 -0.055 0.000 2.160 101 E HA -0.221 4.129 4.350 0.000 0.000 0.195 101 E C 1.403 178.005 176.600 0.004 0.000 0.991 101 E CA 2.057 58.448 56.400 -0.015 0.000 0.810 101 E CB -0.130 29.575 29.700 0.009 0.000 0.742 101 E HN 0.787 nan 8.360 nan 0.000 0.466 102 D N -0.594 119.826 120.400 0.032 0.000 2.117 102 D HA -0.151 4.489 4.640 0.000 0.000 0.197 102 D C 1.893 178.208 176.300 0.025 0.000 0.987 102 D CA 1.301 55.332 54.000 0.052 0.000 0.829 102 D CB -0.646 40.220 40.800 0.109 0.000 0.961 102 D HN 0.232 nan 8.370 nan 0.000 0.460 103 V N 0.618 120.529 119.914 -0.004 0.000 2.453 103 V HA -0.128 3.993 4.120 0.000 0.000 0.247 103 V C 2.771 178.850 176.094 -0.026 0.000 1.048 103 V CA 1.449 63.736 62.300 -0.022 0.000 1.049 103 V CB -0.568 31.219 31.823 -0.060 0.000 0.672 103 V HN 0.095 nan 8.190 nan 0.000 0.457 104 R N 0.781 121.262 120.500 -0.032 0.000 2.080 104 R HA -0.162 4.178 4.340 0.000 0.000 0.236 104 R C 2.168 178.461 176.300 -0.011 0.000 1.137 104 R CA 1.891 57.976 56.100 -0.026 0.000 0.943 104 R CB -0.469 29.815 30.300 -0.026 0.000 0.846 104 R HN 0.540 nan 8.270 nan 0.000 0.431 105 N N 0.718 119.418 118.700 -0.000 0.000 2.381 105 N HA -0.131 4.609 4.740 0.000 0.000 0.182 105 N C 1.692 177.212 175.510 0.017 0.000 1.025 105 N CA 0.691 53.748 53.050 0.011 0.000 0.888 105 N CB -0.128 38.370 38.487 0.019 0.000 0.965 105 N HN 0.128 nan 8.380 nan 0.000 0.438 106 L N 1.325 122.554 121.223 0.011 0.000 2.109 106 L HA 0.038 4.378 4.340 0.000 0.000 0.207 106 L C 1.977 178.842 176.870 -0.009 0.000 1.086 106 L CA 1.040 55.887 54.840 0.012 0.000 0.760 106 L CB -0.578 41.488 42.059 0.011 0.000 0.910 106 L HN 0.023 nan 8.230 nan 0.000 0.437 107 L N 0.582 121.793 121.223 -0.019 0.000 1.997 107 L HA -0.204 4.136 4.340 0.000 0.000 0.216 107 L C -0.103 176.735 176.870 -0.052 0.000 1.074 107 L CA 2.028 56.847 54.840 -0.034 0.000 0.763 107 L CB -2.461 39.581 42.059 -0.029 0.000 0.890 107 L HN 0.312 nan 8.230 nan 0.000 0.434 108 P HA -0.164 nan 4.420 nan 0.000 0.217 108 P C 1.167 178.398 177.300 -0.116 0.000 1.150 108 P CA 1.450 64.514 63.100 -0.060 0.000 0.832 108 P CB 0.016 31.707 31.700 -0.015 0.000 0.787 109 E N -0.082 120.085 120.200 -0.054 0.000 2.106 109 E HA -0.085 4.265 4.350 0.000 0.000 0.192 109 E C 2.299 178.705 176.600 -0.323 0.000 0.984 109 E CA 0.717 57.066 56.400 -0.085 0.000 0.806 109 E CB -0.489 29.290 29.700 0.132 0.000 0.750 109 E HN 0.255 nan 8.360 nan 0.000 0.458 110 L N 0.568 121.688 121.223 -0.171 0.000 2.046 110 L HA -0.172 4.168 4.340 0.000 0.000 0.208 110 L C 2.596 179.340 176.870 -0.209 0.000 1.077 110 L CA 0.893 55.641 54.840 -0.153 0.000 0.747 110 L CB -0.455 41.557 42.059 -0.077 0.000 0.896 110 L HN 0.153 nan 8.230 nan 0.000 0.432 111 A N 0.264 122.956 122.820 -0.214 0.000 1.908 111 A HA -0.156 4.165 4.320 0.000 0.000 0.218 111 A C 2.377 179.769 177.584 -0.320 0.000 1.181 111 A CA 1.831 53.752 52.037 -0.194 0.000 0.627 111 A CB -1.218 17.686 19.000 -0.159 0.000 0.818 111 A HN 0.453 nan 8.150 nan 0.000 0.445 112 G N -0.622 107.788 108.800 -0.650 0.000 2.421 112 G HA2 0.020 3.980 3.960 0.000 0.000 0.216 112 G HA3 0.020 3.980 3.960 0.000 0.000 0.216 112 G C 1.760 176.183 174.900 -0.796 0.000 1.171 112 G CA 1.428 45.885 45.100 -1.072 0.000 0.775 112 G HN 0.816 nan 8.290 nan 0.000 0.543 113 A N 0.538 122.934 122.820 -0.707 0.000 1.933 113 A HA 0.077 4.397 4.320 0.000 0.000 0.218 113 A C 2.437 179.992 177.584 -0.048 0.000 1.175 113 A CA 1.268 53.177 52.037 -0.214 0.000 0.628 113 A CB -0.387 18.548 19.000 -0.108 0.000 0.814 113 A HN 0.363 nan 8.150 nan 0.000 0.444 114 L N -0.684 120.512 121.223 -0.045 0.000 2.046 114 L HA -0.152 4.188 4.340 0.000 0.000 0.208 114 L C 2.518 179.474 176.870 0.143 0.000 1.077 114 L CA 1.040 55.955 54.840 0.125 0.000 0.747 114 L CB -0.535 41.578 42.059 0.090 0.000 0.896 114 L HN 0.254 nan 8.230 nan 0.000 0.432 115 V N -0.803 119.112 119.914 0.001 0.000 2.358 115 V HA -0.223 3.897 4.120 0.000 0.000 0.246 115 V C 2.421 178.460 176.094 -0.091 0.000 1.047 115 V CA 1.324 63.586 62.300 -0.064 0.000 1.035 115 V CB -0.121 31.651 31.823 -0.084 0.000 0.658 115 V HN 0.180 nan 8.190 nan 0.000 0.452 116 V N 0.383 120.283 119.914 -0.023 0.000 2.295 116 V HA -0.270 3.850 4.120 0.000 0.000 0.246 116 V C 2.713 178.868 176.094 0.101 0.000 1.049 116 V CA 2.107 64.426 62.300 0.031 0.000 1.024 116 V CB -1.119 30.773 31.823 0.115 0.000 0.648 116 V HN 0.562 nan 8.190 nan 0.000 0.447 117 A N -1.093 121.840 122.820 0.187 0.000 1.902 117 A HA -0.275 4.045 4.320 0.000 0.000 0.217 117 A C 2.164 180.012 177.584 0.440 0.000 1.181 117 A CA 2.109 54.318 52.037 0.286 0.000 0.623 117 A CB -0.801 18.390 19.000 0.318 0.000 0.818 117 A HN 0.642 nan 8.150 nan 0.000 0.443 118 Y N 0.527 121.015 120.300 0.313 0.000 2.145 118 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 118 Y C 2.673 178.632 175.900 0.098 0.000 1.145 118 Y CA 1.475 59.628 58.100 0.088 0.000 1.148 118 Y CB -0.399 37.952 38.460 -0.182 0.000 0.981 118 Y HN 0.320 nan 8.280 nan 0.000 0.507 119 A N 0.589 123.483 122.820 0.125 0.000 1.902 119 A HA -0.209 4.112 4.320 0.000 0.000 0.217 119 A C 2.261 179.881 177.584 0.060 0.000 1.181 119 A CA 1.924 54.011 52.037 0.084 0.000 0.623 119 A CB -0.622 18.322 19.000 -0.094 0.000 0.818 119 A HN 0.542 nan 8.150 nan 0.000 0.443 120 R N -0.848 119.693 120.500 0.067 0.000 2.115 120 R HA -0.025 4.316 4.340 0.000 0.000 0.230 120 R C 1.957 178.286 176.300 0.047 0.000 1.111 120 R CA 1.158 57.293 56.100 0.058 0.000 0.976 120 R CB -0.414 29.927 30.300 0.068 0.000 0.870 120 R HN 0.396 nan 8.270 nan 0.000 0.445 121 V N 1.440 121.395 119.914 0.069 0.000 2.358 121 V HA -0.214 3.906 4.120 0.000 0.000 0.246 121 V C 2.256 178.329 176.094 -0.034 0.000 1.047 121 V CA 1.537 63.870 62.300 0.055 0.000 1.035 121 V CB -0.327 31.597 31.823 0.169 0.000 0.658 121 V HN 0.288 nan 8.190 nan 0.000 0.452 122 L N -0.221 120.933 121.223 -0.115 0.000 2.079 122 L HA -0.240 4.100 4.340 0.000 0.000 0.210 122 L C 2.573 179.399 176.870 -0.074 0.000 1.081 122 L CA 1.923 56.678 54.840 -0.142 0.000 0.752 122 L CB -0.515 41.439 42.059 -0.175 0.000 0.896 122 L HN 0.311 nan 8.230 nan 0.000 0.433 123 K N -0.347 120.033 120.400 -0.033 0.000 2.097 123 K HA -0.161 4.159 4.320 0.000 0.000 0.205 123 K C 2.017 178.611 176.600 -0.010 0.000 1.050 123 K CA 0.968 57.245 56.287 -0.018 0.000 0.938 123 K CB 0.188 32.693 32.500 0.007 0.000 0.718 123 K HN 0.167 nan 8.250 nan 0.000 0.442 124 E N 0.837 121.037 120.200 -0.001 0.000 2.106 124 E HA -0.146 4.205 4.350 0.000 0.000 0.192 124 E C 2.025 178.627 176.600 0.002 0.000 0.984 124 E CA 0.842 57.245 56.400 0.005 0.000 0.806 124 E CB -0.081 29.627 29.700 0.014 0.000 0.750 124 E HN 0.359 nan 8.360 nan 0.000 0.458 125 L N 0.241 121.461 121.223 -0.004 0.000 2.141 125 L HA -0.122 4.218 4.340 0.000 0.000 0.209 125 L C -0.027 176.849 176.870 0.011 0.000 1.094 125 L CA 0.997 55.838 54.840 0.003 0.000 0.763 125 L CB 0.025 42.082 42.059 -0.003 0.000 0.908 125 L HN -0.081 nan 8.230 nan 0.000 0.437 126 D N -2.272 118.127 120.400 -0.002 0.000 2.381 126 D HA 0.150 4.790 4.640 0.000 0.000 0.245 126 D C -1.925 174.364 176.300 -0.019 0.000 1.297 126 D CA -0.938 53.062 54.000 0.000 0.000 0.931 126 D CB 1.426 42.231 40.800 0.009 0.000 1.334 126 D HN -0.245 nan 8.370 nan 0.000 0.535 127 P HA -0.239 nan 4.420 nan 0.000 0.218 127 P C 1.010 178.303 177.300 -0.011 0.000 1.152 127 P CA 1.113 64.209 63.100 -0.007 0.000 0.857 127 P CB 0.333 32.033 31.700 -0.000 0.000 0.787 128 A N -2.052 120.761 122.820 -0.012 0.000 2.275 128 A HA 0.117 4.437 4.320 0.000 0.000 0.212 128 A C 0.760 178.326 177.584 -0.030 0.000 1.201 128 A CA -0.304 51.725 52.037 -0.014 0.000 0.843 128 A CB -1.002 17.994 19.000 -0.006 0.000 0.873 128 A HN 0.124 nan 8.150 nan 0.000 0.492 129 L N -0.063 121.127 121.223 -0.055 0.000 2.543 129 L HA 0.038 4.378 4.340 0.000 0.000 0.285 129 L C 0.934 177.751 176.870 -0.088 0.000 1.236 129 L CA 1.234 56.007 54.840 -0.112 0.000 0.871 129 L CB 0.383 42.322 42.059 -0.200 0.000 1.121 129 L HN 0.304 nan 8.230 nan 0.000 0.501 130 K N 1.944 122.285 120.400 -0.098 0.000 2.665 130 K HA 0.282 4.602 4.320 0.000 0.000 0.197 130 K C -0.390 176.167 176.600 -0.072 0.000 1.463 130 K CA -0.050 56.202 56.287 -0.058 0.000 1.107 130 K CB 0.619 33.100 32.500 -0.031 0.000 1.584 130 K HN 0.618 nan 8.250 nan 0.000 0.558 131 N N 2.848 121.487 118.700 -0.101 0.000 2.804 131 N HA 0.222 4.962 4.740 0.000 0.000 0.251 131 N C -2.831 172.593 175.510 -0.144 0.000 1.250 131 N CA -0.933 52.064 53.050 -0.089 0.000 0.820 131 N CB 1.710 40.174 38.487 -0.039 0.000 1.156 131 N HN 0.111 nan 8.380 nan 0.000 0.512 132 P HA 0.031 nan 4.420 nan 0.000 0.271 132 P C -0.499 176.808 177.300 0.013 0.000 1.218 132 P CA 0.102 62.997 63.100 -0.342 0.000 0.780 132 P CB 1.275 32.686 31.700 -0.482 0.000 0.901 133 Q N 0.124 120.098 119.800 0.291 0.000 2.873 133 Q HA 0.391 4.731 4.340 0.000 0.000 0.297 133 Q C 0.926 177.054 176.000 0.213 0.000 1.064 133 Q CA -0.802 55.119 55.803 0.196 0.000 0.816 133 Q CB -0.217 28.594 28.738 0.122 0.000 1.481 133 Q HN 0.228 nan 8.270 nan 0.000 0.488 134 T N 0.608 115.257 114.554 0.157 0.000 2.594 134 T HA -0.276 4.074 4.350 0.000 0.000 0.266 134 T C 1.291 176.028 174.700 0.061 0.000 1.070 134 T CA 2.395 64.570 62.100 0.125 0.000 1.166 134 T CB -0.449 68.439 68.868 0.033 0.000 0.862 134 T HN 0.626 nan 8.240 nan 0.000 0.436 135 E N 0.261 120.430 120.200 -0.051 0.000 2.118 135 E HA -0.109 4.241 4.350 0.000 0.000 0.195 135 E C 2.014 178.508 176.600 -0.177 0.000 0.992 135 E CA 1.242 57.559 56.400 -0.138 0.000 0.804 135 E CB -0.419 29.149 29.700 -0.220 0.000 0.741 135 E HN 0.718 nan 8.360 nan 0.000 0.458 136 H N -0.891 118.105 119.070 -0.122 0.000 2.357 136 H HA -0.024 4.532 4.556 0.000 0.000 0.301 136 H C 1.881 177.061 175.328 -0.247 0.000 1.082 136 H CA 1.526 57.448 56.048 -0.210 0.000 1.342 136 H CB 0.008 29.587 29.762 -0.305 0.000 1.389 136 H HN 0.253 nan 8.280 nan 0.000 0.511 137 H N 0.855 119.955 119.070 0.052 0.000 2.353 137 H HA -0.085 4.471 4.556 0.000 0.000 0.300 137 H C 1.870 177.155 175.328 -0.071 0.000 1.090 137 H CA 1.401 57.458 56.048 0.015 0.000 1.327 137 H CB 0.026 29.806 29.762 0.030 0.000 1.383 137 H HN 0.596 nan 8.280 nan 0.000 0.508 138 E N 0.574 120.793 120.200 0.032 0.000 2.110 138 E HA -0.177 4.173 4.350 0.000 0.000 0.193 138 E C 2.397 178.962 176.600 -0.057 0.000 0.988 138 E CA 0.615 56.991 56.400 -0.040 0.000 0.804 138 E CB -0.022 29.657 29.700 -0.035 0.000 0.745 138 E HN 0.256 nan 8.360 nan 0.000 0.458 139 R N 0.847 121.316 120.500 -0.052 0.000 2.075 139 R HA -0.073 4.267 4.340 0.000 0.000 0.232 139 R C 2.260 178.534 176.300 -0.043 0.000 1.126 139 R CA 1.246 57.320 56.100 -0.044 0.000 0.963 139 R CB -0.200 30.071 30.300 -0.048 0.000 0.858 139 R HN 0.144 nan 8.270 nan 0.000 0.435 140 A N 0.730 123.493 122.820 -0.096 0.000 1.902 140 A HA -0.190 4.130 4.320 0.000 0.000 0.217 140 A C 1.924 179.479 177.584 -0.049 0.000 1.181 140 A CA 1.683 53.626 52.037 -0.157 0.000 0.623 140 A CB -0.477 18.222 19.000 -0.501 0.000 0.818 140 A HN 0.497 nan 8.150 nan 0.000 0.443 141 E N -0.626 119.482 120.200 -0.152 0.000 2.110 141 E HA -0.179 4.171 4.350 0.000 0.000 0.193 141 E C 2.352 178.989 176.600 0.063 0.000 0.988 141 E CA 0.943 57.151 56.400 -0.320 0.000 0.804 141 E CB -0.146 29.124 29.700 -0.718 0.000 0.745 141 E HN 0.520 nan 8.360 nan 0.000 0.458 142 R N 0.271 120.795 120.500 0.040 0.000 2.081 142 R HA -0.118 4.222 4.340 0.000 0.000 0.235 142 R C 2.430 178.816 176.300 0.144 0.000 1.131 142 R CA 1.106 57.260 56.100 0.089 0.000 0.960 142 R CB -0.349 29.976 30.300 0.042 0.000 0.856 142 R HN 0.079 nan 8.270 nan 0.000 0.436 143 V N 0.513 120.519 119.914 0.153 0.000 2.295 143 V HA -0.241 3.879 4.120 0.000 0.000 0.246 143 V C 1.997 178.250 176.094 0.265 0.000 1.049 143 V CA 1.762 64.165 62.300 0.172 0.000 1.024 143 V CB -0.547 31.368 31.823 0.153 0.000 0.648 143 V HN 0.199 nan 8.190 nan 0.000 0.447 144 F N 0.917 120.974 119.950 0.179 0.000 2.126 144 F HA -0.229 4.298 4.527 0.000 0.000 0.299 144 F C 2.324 178.260 175.800 0.228 0.000 1.096 144 F CA 2.125 60.283 58.000 0.263 0.000 1.255 144 F CB -0.423 38.896 39.000 0.532 0.000 0.997 144 F HN 0.240 nan 8.300 nan 0.000 0.479 145 N N 0.238 119.205 118.700 0.446 0.000 2.348 145 N HA -0.192 4.548 4.740 0.000 0.000 0.185 145 N C 1.675 177.278 175.510 0.155 0.000 1.019 145 N CA 0.660 53.883 53.050 0.289 0.000 0.880 145 N CB -0.164 38.481 38.487 0.264 0.000 0.965 145 N HN 0.310 nan 8.380 nan 0.000 0.437 146 L N -0.001 121.297 121.223 0.124 0.000 2.156 146 L HA -0.046 4.294 4.340 0.000 0.000 0.208 146 L C 1.572 178.458 176.870 0.028 0.000 1.095 146 L CA 0.888 55.766 54.840 0.064 0.000 0.770 146 L CB 0.040 42.131 42.059 0.052 0.000 0.914 146 L HN 0.216 nan 8.230 nan 0.000 0.439 147 L N -1.935 119.289 121.223 0.002 0.000 2.840 147 L HA 0.251 4.591 4.340 0.000 0.000 0.249 147 L C 0.051 176.884 176.870 -0.062 0.000 1.119 147 L CA -0.153 54.660 54.840 -0.044 0.000 0.930 147 L CB 0.854 42.861 42.059 -0.086 0.000 1.295 147 L HN 0.081 nan 8.230 nan 0.000 0.534 148 L N 0.000 121.195 121.223 -0.047 0.000 2.949 148 L HA 0.000 4.340 4.340 0.000 0.000 0.249 148 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 148 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502