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 1mro_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQYYPGTTKV AQNRRNFCNP EYELEKLREI SDEDVVKILG HRAPGEEYPS DATA SEQUENCE VHPPLEEMDE PEDAIREMVE PIDGAKAGDR VRYIQFTDSM YFAPAQPYVR DATA SEQUENCE SRAYLCRYRG ADAGTLSGRQ IIETRERDLE KISKELLETE FFDPARSGVR DATA SEQUENCE GKSVHGHSLR LDEDGMMFDM LRRQIYNKDT GRVEMVKNQI GDELDEPVDL DATA SEQUENCE GEPLDEETLM EKTTIYRVDG EAYRDDVEAV EIMQRIHVLR SQGGFNL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.291 177.584 -0.488 0.000 1.274 2 A CA 0.000 51.776 52.037 -0.435 0.000 0.836 2 A CB 0.000 18.528 19.000 -0.786 0.000 0.831 3 Q N 0.012 119.568 119.800 -0.407 0.000 2.350 3 Q HA 0.313 4.644 4.340 -0.014 0.000 0.225 3 Q C 0.553 176.544 176.000 -0.014 0.000 0.878 3 Q CA 0.888 56.602 55.803 -0.149 0.000 0.935 3 Q CB 0.099 28.800 28.738 -0.061 0.000 1.099 3 Q HN 1.058 nan 8.270 nan 0.000 0.527 4 Y N -1.266 119.079 120.300 0.074 0.000 2.734 4 Y HA -0.382 4.160 4.550 -0.015 0.000 0.481 4 Y C -0.002 176.019 175.900 0.201 0.000 1.145 4 Y CA 1.835 60.006 58.100 0.118 0.000 2.851 4 Y CB -1.372 37.154 38.460 0.109 0.000 1.011 4 Y HN 0.443 nan 8.280 nan 0.000 0.572 5 Y N 2.476 122.887 120.300 0.186 0.000 2.479 5 Y HA 0.580 5.123 4.550 -0.013 0.000 0.338 5 Y C -2.656 173.306 175.900 0.105 0.000 1.055 5 Y CA -2.670 55.509 58.100 0.132 0.000 1.023 5 Y CB 1.878 40.418 38.460 0.133 0.000 1.287 5 Y HN -0.156 nan 8.280 nan 0.000 0.447 6 P HA 0.641 nan 4.420 nan 0.000 0.276 6 P C -0.554 176.712 177.300 -0.057 0.000 1.244 6 P CA 0.079 63.069 63.100 -0.183 0.000 0.801 6 P CB 1.691 33.250 31.700 -0.235 0.000 1.006 7 G N -0.222 108.603 108.800 0.042 0.000 2.348 7 G HA2 0.184 4.136 3.960 -0.014 0.000 0.606 7 G HA3 0.184 4.136 3.960 -0.014 0.000 0.606 7 G C -0.078 174.895 174.900 0.122 0.000 1.466 7 G CA -0.027 45.150 45.100 0.128 0.000 0.950 7 G HN 0.684 nan 8.290 nan 0.000 0.657 8 T N -2.455 112.168 114.554 0.116 0.000 3.145 8 T HA 0.504 4.846 4.350 -0.014 0.000 0.281 8 T C 1.083 175.841 174.700 0.097 0.000 1.003 8 T CA 1.087 63.238 62.100 0.085 0.000 0.901 8 T CB 0.037 68.938 68.868 0.054 0.000 1.112 8 T HN 1.532 nan 8.240 nan 0.000 0.535 9 T N -0.681 113.961 114.554 0.146 0.000 2.881 9 T HA 0.517 4.859 4.350 -0.014 0.000 0.278 9 T C 1.089 175.836 174.700 0.079 0.000 0.982 9 T CA -0.732 61.450 62.100 0.137 0.000 0.989 9 T CB 1.932 70.945 68.868 0.241 0.000 1.058 9 T HN -0.061 nan 8.240 nan 0.000 0.529 10 K N 0.119 120.546 120.400 0.045 0.000 2.097 10 K HA 0.014 4.326 4.320 -0.014 0.000 0.205 10 K C 1.950 178.527 176.600 -0.039 0.000 1.050 10 K CA 1.127 57.414 56.287 0.000 0.000 0.938 10 K CB -1.124 31.374 32.500 -0.004 0.000 0.718 10 K HN 0.493 nan 8.250 nan 0.000 0.442 11 V N 0.795 120.666 119.914 -0.073 0.000 2.287 11 V HA -0.291 3.821 4.120 -0.014 0.000 0.248 11 V C 2.298 178.290 176.094 -0.171 0.000 1.053 11 V CA 2.124 64.289 62.300 -0.224 0.000 1.027 11 V CB -0.900 30.555 31.823 -0.613 0.000 0.646 11 V HN 0.477 nan 8.190 nan 0.000 0.447 12 A N -0.739 122.076 122.820 -0.009 0.000 1.902 12 A HA -0.281 4.030 4.320 -0.014 0.000 0.217 12 A C 2.162 179.800 177.584 0.090 0.000 1.181 12 A CA 2.101 54.237 52.037 0.166 0.000 0.623 12 A CB -0.528 18.668 19.000 0.328 0.000 0.818 12 A HN 0.538 nan 8.150 nan 0.000 0.443 13 Q N 0.532 120.348 119.800 0.026 0.000 2.079 13 Q HA -0.130 4.202 4.340 -0.014 0.000 0.200 13 Q C 1.711 177.627 176.000 -0.140 0.000 0.974 13 Q CA 2.012 57.795 55.803 -0.032 0.000 0.840 13 Q CB -0.386 28.329 28.738 -0.037 0.000 0.898 13 Q HN 0.648 nan 8.270 nan 0.000 0.430 14 N N 0.020 118.629 118.700 -0.152 0.000 2.166 14 N HA -0.116 4.616 4.740 -0.014 0.000 0.186 14 N C 1.603 177.029 175.510 -0.140 0.000 1.019 14 N CA 1.163 54.079 53.050 -0.222 0.000 0.856 14 N CB -0.190 38.223 38.487 -0.123 0.000 0.993 14 N HN 0.292 nan 8.380 nan 0.000 0.426 15 R N 0.737 121.178 120.500 -0.099 0.000 2.075 15 R HA 0.062 4.394 4.340 -0.014 0.000 0.232 15 R C 2.245 178.482 176.300 -0.105 0.000 1.126 15 R CA 0.896 56.926 56.100 -0.116 0.000 0.963 15 R CB -0.104 29.986 30.300 -0.349 0.000 0.858 15 R HN 0.252 nan 8.270 nan 0.000 0.435 16 R N 0.358 120.814 120.500 -0.073 0.000 2.081 16 R HA -0.068 4.263 4.340 -0.014 0.000 0.235 16 R C 1.941 178.066 176.300 -0.291 0.000 1.131 16 R CA 1.323 57.383 56.100 -0.067 0.000 0.960 16 R CB -0.295 30.043 30.300 0.064 0.000 0.856 16 R HN 0.234 nan 8.270 nan 0.000 0.436 17 N N 0.393 118.836 118.700 -0.429 0.000 2.120 17 N HA -0.138 4.594 4.740 -0.014 0.000 0.188 17 N C 1.557 176.663 175.510 -0.672 0.000 1.024 17 N CA 1.262 53.805 53.050 -0.844 0.000 0.852 17 N CB -0.371 37.224 38.487 -1.487 0.000 1.003 17 N HN 0.081 nan 8.380 nan 0.000 0.424 18 F N 0.782 120.451 119.950 -0.469 0.000 2.216 18 F HA -0.125 4.393 4.527 -0.015 0.000 0.300 18 F C 2.393 178.049 175.800 -0.241 0.000 1.085 18 F CA 0.555 58.347 58.000 -0.347 0.000 1.326 18 F CB -0.495 38.297 39.000 -0.347 0.000 1.027 18 F HN 0.071 nan 8.300 nan 0.000 0.497 19 C N -0.861 118.341 119.300 -0.164 0.000 2.464 19 C HA 0.004 4.456 4.460 -0.014 0.000 0.278 19 C C 1.204 175.859 174.990 -0.558 0.000 1.375 19 C CA -0.105 58.715 59.018 -0.329 0.000 1.761 19 C CB -1.237 26.235 27.740 -0.446 0.000 1.944 19 C HN 0.225 nan 8.230 nan 0.000 0.509 20 N N 1.247 119.585 118.700 -0.603 0.000 2.401 20 N HA 0.132 4.864 4.740 -0.014 0.000 0.255 20 N C -1.827 173.640 175.510 -0.071 0.000 1.110 20 N CA -1.724 51.072 53.050 -0.422 0.000 0.949 20 N CB 1.108 39.460 38.487 -0.225 0.000 1.110 20 N HN 0.145 nan 8.380 nan 0.000 0.490 21 P HA -0.040 nan 4.420 nan 0.000 0.222 21 P C 0.433 177.766 177.300 0.054 0.000 1.147 21 P CA 0.904 64.021 63.100 0.029 0.000 0.790 21 P CB 0.460 32.184 31.700 0.039 0.000 0.780 22 E N -1.869 118.377 120.200 0.077 0.000 2.481 22 E HA -0.040 4.302 4.350 -0.014 0.000 0.195 22 E C 0.167 176.809 176.600 0.071 0.000 1.047 22 E CA -0.004 56.438 56.400 0.070 0.000 0.867 22 E CB -0.541 29.210 29.700 0.084 0.000 0.858 22 E HN 0.382 nan 8.360 nan 0.000 0.513 23 Y N 2.154 122.428 120.300 -0.043 0.000 2.393 23 Y HA 0.108 4.650 4.550 -0.013 0.000 0.338 23 Y C 0.299 176.157 175.900 -0.070 0.000 1.029 23 Y CA -0.585 57.472 58.100 -0.073 0.000 1.239 23 Y CB 0.477 38.861 38.460 -0.127 0.000 1.170 23 Y HN -0.194 nan 8.280 nan 0.000 0.515 24 E N 7.276 127.111 120.200 -0.608 0.000 2.166 24 E HA 0.166 4.507 4.350 -0.014 0.000 0.279 24 E C -0.879 175.299 176.600 -0.704 0.000 1.095 24 E CA -0.397 55.717 56.400 -0.477 0.000 0.888 24 E CB 0.303 29.810 29.700 -0.323 0.000 1.041 24 E HN 0.773 nan 8.360 nan 0.000 0.414 25 L N 4.353 125.397 121.223 -0.298 0.000 2.499 25 L HA 0.013 4.345 4.340 -0.014 0.000 0.273 25 L C 0.862 177.659 176.870 -0.122 0.000 1.195 25 L CA 0.419 55.181 54.840 -0.130 0.000 0.882 25 L CB 0.266 42.365 42.059 0.067 0.000 1.133 25 L HN 0.621 nan 8.230 nan 0.000 0.483 26 E N 4.455 124.596 120.200 -0.099 0.000 2.351 26 E HA -0.006 4.336 4.350 -0.014 0.000 0.266 26 E C -0.281 176.325 176.600 0.010 0.000 1.031 26 E CA -0.381 55.985 56.400 -0.057 0.000 0.911 26 E CB 0.594 30.272 29.700 -0.036 0.000 0.986 26 E HN 0.333 nan 8.360 nan 0.000 0.446 27 K N 5.035 125.442 120.400 0.012 0.000 2.297 27 K HA 0.112 4.424 4.320 -0.014 0.000 0.286 27 K C 0.374 177.003 176.600 0.048 0.000 1.053 27 K CA -0.187 56.128 56.287 0.046 0.000 0.940 27 K CB 0.529 33.050 32.500 0.034 0.000 1.019 27 K HN 0.666 nan 8.250 nan 0.000 0.475 28 L N 4.479 125.748 121.223 0.076 0.000 2.609 28 L HA 0.205 4.536 4.340 -0.014 0.000 0.230 28 L C 0.548 177.464 176.870 0.078 0.000 1.087 28 L CA -0.187 54.698 54.840 0.075 0.000 0.874 28 L CB 0.100 42.216 42.059 0.095 0.000 1.114 28 L HN 0.663 nan 8.230 nan 0.000 0.488 29 R N -0.267 120.284 120.500 0.086 0.000 2.692 29 R HA 0.534 4.866 4.340 -0.014 0.000 0.269 29 R C -1.399 174.939 176.300 0.064 0.000 1.030 29 R CA -0.798 55.349 56.100 0.080 0.000 0.882 29 R CB 1.787 32.154 30.300 0.111 0.000 1.250 29 R HN -0.245 nan 8.270 nan 0.000 0.465 30 E N 2.040 122.269 120.200 0.048 0.000 2.151 30 E HA 0.511 4.853 4.350 -0.014 0.000 0.275 30 E C -1.272 175.345 176.600 0.029 0.000 0.936 30 E CA -0.642 55.779 56.400 0.034 0.000 0.777 30 E CB 1.330 31.044 29.700 0.024 0.000 1.108 30 E HN 0.556 nan 8.360 nan 0.000 0.401 31 I N 3.328 123.910 120.570 0.019 0.000 2.498 31 I HA 0.296 4.458 4.170 -0.014 0.000 0.290 31 I C -0.055 176.059 176.117 -0.004 0.000 1.032 31 I CA -1.017 60.286 61.300 0.006 0.000 1.073 31 I CB 2.088 40.085 38.000 -0.004 0.000 1.251 31 I HN 0.617 nan 8.210 nan 0.000 0.426 32 S N 2.540 118.235 115.700 -0.010 0.000 2.593 32 S HA 0.134 4.596 4.470 -0.014 0.000 0.269 32 S C 0.553 175.140 174.600 -0.022 0.000 1.334 32 S CA -0.485 57.707 58.200 -0.014 0.000 1.015 32 S CB 1.164 64.355 63.200 -0.015 0.000 0.912 32 S HN 0.582 nan 8.310 nan 0.000 0.541 33 D N 1.003 121.391 120.400 -0.020 0.000 2.116 33 D HA -0.166 4.465 4.640 -0.014 0.000 0.193 33 D C 1.775 178.054 176.300 -0.036 0.000 0.998 33 D CA 1.927 55.913 54.000 -0.024 0.000 0.836 33 D CB -0.454 40.336 40.800 -0.017 0.000 0.951 33 D HN 0.901 nan 8.370 nan 0.000 0.449 34 E N 0.376 120.554 120.200 -0.038 0.000 2.085 34 E HA -0.213 4.128 4.350 -0.014 0.000 0.194 34 E C 1.155 177.723 176.600 -0.055 0.000 0.994 34 E CA 1.326 57.697 56.400 -0.048 0.000 0.801 34 E CB 0.105 29.780 29.700 -0.042 0.000 0.743 34 E HN 0.108 nan 8.360 nan 0.000 0.453 35 D N -0.161 120.211 120.400 -0.048 0.000 2.183 35 D HA -0.099 4.532 4.640 -0.014 0.000 0.203 35 D C 2.002 178.258 176.300 -0.073 0.000 0.969 35 D CA 0.624 54.591 54.000 -0.054 0.000 0.842 35 D CB 0.037 40.813 40.800 -0.039 0.000 0.957 35 D HN 0.100 nan 8.370 nan 0.000 0.484 36 V N 0.426 120.297 119.914 -0.072 0.000 2.343 36 V HA -0.192 3.919 4.120 -0.014 0.000 0.247 36 V C 2.579 178.604 176.094 -0.114 0.000 1.051 36 V CA 0.985 63.230 62.300 -0.092 0.000 1.036 36 V CB -0.379 31.401 31.823 -0.073 0.000 0.654 36 V HN 0.073 nan 8.190 nan 0.000 0.451 37 V N -0.342 119.515 119.914 -0.095 0.000 2.407 37 V HA -0.275 3.837 4.120 -0.014 0.000 0.248 37 V C 2.406 178.418 176.094 -0.136 0.000 1.055 37 V CA 1.991 64.227 62.300 -0.107 0.000 1.049 37 V CB -0.698 31.072 31.823 -0.088 0.000 0.662 37 V HN 0.527 nan 8.190 nan 0.000 0.455 38 K N -0.187 120.144 120.400 -0.116 0.000 2.057 38 K HA -0.067 4.244 4.320 -0.014 0.000 0.206 38 K C 2.032 178.545 176.600 -0.145 0.000 1.050 38 K CA 1.513 57.731 56.287 -0.114 0.000 0.935 38 K CB -0.262 32.188 32.500 -0.084 0.000 0.715 38 K HN 0.378 nan 8.250 nan 0.000 0.439 39 I N 0.996 121.474 120.570 -0.154 0.000 2.226 39 I HA -0.288 3.874 4.170 -0.014 0.000 0.245 39 I C 2.116 178.069 176.117 -0.272 0.000 1.100 39 I CA 1.142 62.333 61.300 -0.182 0.000 1.374 39 I CB -0.202 37.693 38.000 -0.175 0.000 1.057 39 I HN 0.129 nan 8.210 nan 0.000 0.413 40 L N 0.373 121.395 121.223 -0.335 0.000 2.017 40 L HA -0.112 4.220 4.340 -0.014 0.000 0.208 40 L C 1.830 178.244 176.870 -0.760 0.000 1.073 40 L CA 1.379 55.871 54.840 -0.579 0.000 0.745 40 L CB -0.886 40.863 42.059 -0.516 0.000 0.894 40 L HN 0.537 nan 8.230 nan 0.000 0.432 41 G N -1.456 107.059 108.800 -0.475 0.000 2.143 41 G HA2 -0.276 3.676 3.960 -0.014 0.000 0.248 41 G HA3 -0.276 3.676 3.960 -0.014 0.000 0.248 41 G C 0.583 175.325 174.900 -0.263 0.000 0.991 41 G CA 0.505 45.414 45.100 -0.319 0.000 0.689 41 G HN 0.429 nan 8.290 nan 0.000 0.522 42 H N -0.002 119.009 119.070 -0.097 0.000 2.482 42 H HA 0.149 4.696 4.556 -0.014 0.000 0.286 42 H C 1.737 177.036 175.328 -0.049 0.000 1.017 42 H CA 1.571 57.580 56.048 -0.065 0.000 1.322 42 H CB 0.380 30.099 29.762 -0.072 0.000 1.426 42 H HN 0.886 nan 8.280 nan 0.000 0.546 43 R N -0.658 119.852 120.500 0.018 0.000 2.734 43 R HA 0.689 5.021 4.340 -0.014 0.000 0.271 43 R C -1.167 175.092 176.300 -0.069 0.000 1.021 43 R CA -0.833 55.251 56.100 -0.027 0.000 0.893 43 R CB 1.380 31.650 30.300 -0.050 0.000 1.244 43 R HN -0.026 nan 8.270 nan 0.000 0.464 44 A N 1.721 124.498 122.820 -0.072 0.000 2.371 44 A HA 0.480 4.792 4.320 -0.014 0.000 0.257 44 A C -2.177 175.348 177.584 -0.098 0.000 1.089 44 A CA -1.624 50.367 52.037 -0.076 0.000 0.794 44 A CB -0.209 18.754 19.000 -0.062 0.000 1.029 44 A HN 0.536 nan 8.150 nan 0.000 0.488 45 P HA 0.241 nan 4.420 nan 0.000 0.263 45 P C 1.033 178.277 177.300 -0.093 0.000 1.195 45 P CA 1.879 64.923 63.100 -0.094 0.000 0.762 45 P CB 0.597 32.253 31.700 -0.072 0.000 0.799 46 G N 1.910 110.643 108.800 -0.113 0.000 2.241 46 G HA2 -0.255 3.697 3.960 -0.014 0.000 0.244 46 G HA3 -0.255 3.697 3.960 -0.014 0.000 0.244 46 G C 0.215 175.047 174.900 -0.114 0.000 0.998 46 G CA -0.144 44.897 45.100 -0.099 0.000 0.621 46 G HN 0.629 nan 8.290 nan 0.000 0.519 47 E N 1.436 121.557 120.200 -0.132 0.000 2.316 47 E HA 0.382 4.724 4.350 -0.014 0.000 0.275 47 E C 0.242 176.723 176.600 -0.198 0.000 1.029 47 E CA -0.366 55.956 56.400 -0.129 0.000 0.871 47 E CB 0.331 29.967 29.700 -0.106 0.000 1.022 47 E HN 0.513 nan 8.360 nan 0.000 0.418 48 E N 2.567 122.682 120.200 -0.142 0.000 2.415 48 E HA -0.040 4.302 4.350 -0.014 0.000 0.262 48 E C -0.882 175.636 176.600 -0.137 0.000 1.038 48 E CA 0.128 56.443 56.400 -0.140 0.000 0.921 48 E CB 0.364 30.039 29.700 -0.042 0.000 0.950 48 E HN 0.388 nan 8.360 nan 0.000 0.438 49 Y N 2.553 122.837 120.300 -0.027 0.000 2.745 49 Y HA 0.033 4.575 4.550 -0.014 0.000 0.335 49 Y C -1.744 174.133 175.900 -0.038 0.000 1.212 49 Y CA -1.637 56.442 58.100 -0.034 0.000 1.535 49 Y CB -0.495 37.940 38.460 -0.042 0.000 1.220 49 Y HN 0.363 nan 8.280 nan 0.000 0.531 50 P HA 0.109 nan 4.420 nan 0.000 0.269 50 P C -0.722 176.593 177.300 0.026 0.000 1.215 50 P CA -0.042 63.086 63.100 0.047 0.000 0.780 50 P CB 0.803 32.520 31.700 0.029 0.000 0.898 51 S N 0.037 115.731 115.700 -0.011 0.000 2.536 51 S HA 0.350 4.812 4.470 -0.014 0.000 0.298 51 S C 0.933 175.491 174.600 -0.069 0.000 1.083 51 S CA -0.647 57.513 58.200 -0.067 0.000 0.995 51 S CB 1.602 64.766 63.200 -0.060 0.000 1.058 51 S HN 0.371 nan 8.310 nan 0.000 0.488 52 V N -0.534 119.302 119.914 -0.129 0.000 3.621 52 V HA 0.391 4.503 4.120 -0.014 0.000 0.263 52 V C 0.036 176.144 176.094 0.024 0.000 1.272 52 V CA 0.540 62.807 62.300 -0.054 0.000 1.080 52 V CB -1.102 30.706 31.823 -0.026 0.000 0.816 52 V HN 0.988 nan 8.190 nan 0.000 0.451 53 H N -2.722 116.346 119.070 -0.004 0.000 3.017 53 H HA 0.826 5.373 4.556 -0.014 0.000 0.346 53 H C -3.440 171.886 175.328 -0.004 0.000 1.286 53 H CA -2.396 53.650 56.048 -0.004 0.000 1.120 53 H CB 0.259 30.018 29.762 -0.006 0.000 1.860 53 H HN -0.130 nan 8.280 nan 0.000 0.542 54 P HA 0.120 nan 4.420 nan 0.000 0.269 54 P C -2.512 174.905 177.300 0.196 0.000 1.217 54 P CA -0.821 62.362 63.100 0.139 0.000 0.783 54 P CB -0.235 31.521 31.700 0.095 0.000 0.898 55 P HA 0.021 nan 4.420 nan 0.000 0.266 55 P C 0.983 178.339 177.300 0.092 0.000 1.195 55 P CA 0.349 63.495 63.100 0.077 0.000 0.768 55 P CB 0.238 31.958 31.700 0.035 0.000 0.838 56 L N 1.654 122.931 121.223 0.091 0.000 2.079 56 L HA -0.206 4.125 4.340 -0.014 0.000 0.210 56 L C 2.123 179.010 176.870 0.028 0.000 1.081 56 L CA 1.576 56.448 54.840 0.054 0.000 0.752 56 L CB -0.660 41.426 42.059 0.045 0.000 0.896 56 L HN 0.467 nan 8.230 nan 0.000 0.433 57 E N 0.366 120.581 120.200 0.026 0.000 2.204 57 E HA -0.200 4.142 4.350 -0.014 0.000 0.195 57 E C 1.469 178.078 176.600 0.015 0.000 0.990 57 E CA 1.044 57.453 56.400 0.016 0.000 0.821 57 E CB -0.008 29.701 29.700 0.014 0.000 0.750 57 E HN 0.574 nan 8.360 nan 0.000 0.477 58 E N -0.487 119.726 120.200 0.022 0.000 2.444 58 E HA 0.152 4.494 4.350 -0.014 0.000 0.191 58 E C 0.205 176.815 176.600 0.016 0.000 1.041 58 E CA -0.120 56.292 56.400 0.019 0.000 0.883 58 E CB 0.401 30.116 29.700 0.024 0.000 1.024 58 E HN 0.101 nan 8.360 nan 0.000 0.470 59 M N 0.097 119.703 119.600 0.012 0.000 2.662 59 M HA 0.247 4.719 4.480 -0.014 0.000 0.310 59 M C -0.611 175.685 176.300 -0.006 0.000 1.204 59 M CA -0.755 54.545 55.300 -0.000 0.000 0.891 59 M CB 1.942 34.534 32.600 -0.014 0.000 1.732 59 M HN -0.225 nan 8.290 nan 0.000 0.467 60 D N 2.567 122.961 120.400 -0.010 0.000 2.500 60 D HA 0.146 4.778 4.640 -0.014 0.000 0.219 60 D C -0.683 175.607 176.300 -0.016 0.000 1.137 60 D CA 0.099 54.093 54.000 -0.010 0.000 0.946 60 D CB 0.538 41.333 40.800 -0.008 0.000 1.022 60 D HN 0.520 nan 8.370 nan 0.000 0.518 61 E N 2.784 122.974 120.200 -0.017 0.000 2.392 61 E HA 0.125 4.467 4.350 -0.014 0.000 0.264 61 E C -1.779 174.812 176.600 -0.016 0.000 1.024 61 E CA -1.307 55.080 56.400 -0.022 0.000 0.903 61 E CB 0.679 30.367 29.700 -0.020 0.000 0.963 61 E HN 0.352 nan 8.360 nan 0.000 0.432 62 P HA -0.028 nan 4.420 nan 0.000 0.269 62 P C -0.651 176.644 177.300 -0.009 0.000 1.209 62 P CA 0.161 63.254 63.100 -0.012 0.000 0.776 62 P CB 0.519 32.211 31.700 -0.013 0.000 0.876 63 E N 1.402 121.598 120.200 -0.006 0.000 2.491 63 E HA 0.022 4.364 4.350 -0.014 0.000 0.250 63 E C -0.351 176.247 176.600 -0.003 0.000 1.061 63 E CA 0.732 57.130 56.400 -0.004 0.000 0.942 63 E CB -0.016 29.682 29.700 -0.003 0.000 0.957 63 E HN 0.300 nan 8.360 nan 0.000 0.480 64 D N 2.532 122.931 120.400 -0.003 0.000 2.591 64 D HA 0.166 4.797 4.640 -0.014 0.000 0.222 64 D C 0.134 176.434 176.300 0.000 0.000 1.360 64 D CA -0.315 53.684 54.000 -0.002 0.000 0.967 64 D CB 1.221 42.018 40.800 -0.004 0.000 1.456 64 D HN 0.352 nan 8.370 nan 0.000 0.588 65 A N 4.292 127.112 122.820 0.001 0.000 1.972 65 A HA -0.133 4.179 4.320 -0.014 0.000 0.219 65 A C 1.990 179.577 177.584 0.004 0.000 1.169 65 A CA 0.938 52.977 52.037 0.003 0.000 0.635 65 A CB -0.262 18.740 19.000 0.003 0.000 0.810 65 A HN 0.655 nan 8.150 nan 0.000 0.446 66 I N -0.548 120.024 120.570 0.004 0.000 2.252 66 I HA -0.160 4.002 4.170 -0.014 0.000 0.245 66 I C 2.499 178.619 176.117 0.006 0.000 1.102 66 I CA 1.310 62.614 61.300 0.006 0.000 1.385 66 I CB -1.333 36.671 38.000 0.006 0.000 1.064 66 I HN 0.347 nan 8.210 nan 0.000 0.414 67 R N 0.727 121.229 120.500 0.003 0.000 2.096 67 R HA -0.176 4.156 4.340 -0.014 0.000 0.235 67 R C 2.151 178.453 176.300 0.004 0.000 1.127 67 R CA 1.337 57.438 56.100 0.002 0.000 0.968 67 R CB -0.120 30.178 30.300 -0.003 0.000 0.861 67 R HN 0.465 nan 8.270 nan 0.000 0.440 68 E N -0.236 119.966 120.200 0.004 0.000 2.150 68 E HA -0.132 4.210 4.350 -0.014 0.000 0.193 68 E C 1.818 178.422 176.600 0.007 0.000 0.985 68 E CA 1.086 57.488 56.400 0.005 0.000 0.814 68 E CB 0.111 29.814 29.700 0.004 0.000 0.752 68 E HN 0.324 nan 8.360 nan 0.000 0.466 69 M N 0.129 119.734 119.600 0.008 0.000 2.501 69 M HA 0.044 4.516 4.480 -0.014 0.000 0.261 69 M C 0.105 176.412 176.300 0.012 0.000 1.129 69 M CA 0.334 55.640 55.300 0.010 0.000 1.126 69 M CB 0.954 33.560 32.600 0.010 0.000 1.359 69 M HN -0.174 nan 8.290 nan 0.000 0.471 70 V N 1.771 121.692 119.914 0.012 0.000 2.333 70 V HA 0.143 4.255 4.120 -0.014 0.000 0.274 70 V C -0.225 175.878 176.094 0.015 0.000 1.028 70 V CA -0.681 61.628 62.300 0.015 0.000 0.851 70 V CB 0.938 32.771 31.823 0.016 0.000 1.000 70 V HN 0.157 nan 8.190 nan 0.000 0.456 71 E N 8.038 128.248 120.200 0.016 0.000 2.257 71 E HA 0.301 4.643 4.350 -0.014 0.000 0.278 71 E C -2.391 174.218 176.600 0.016 0.000 1.049 71 E CA -1.309 55.100 56.400 0.015 0.000 0.876 71 E CB 0.792 30.501 29.700 0.015 0.000 1.035 71 E HN 0.461 nan 8.360 nan 0.000 0.419 72 P HA 0.123 nan 4.420 nan 0.000 0.271 72 P C -0.255 177.049 177.300 0.007 0.000 1.216 72 P CA -0.213 62.895 63.100 0.014 0.000 0.776 72 P CB 0.304 32.014 31.700 0.016 0.000 0.881 73 I N -1.148 119.424 120.570 0.004 0.000 2.938 73 I HA 0.076 4.238 4.170 -0.014 0.000 0.285 73 I C 0.645 176.745 176.117 -0.027 0.000 1.182 73 I CA -0.177 61.118 61.300 -0.009 0.000 1.388 73 I CB 0.307 38.298 38.000 -0.014 0.000 1.390 73 I HN 0.143 nan 8.210 nan 0.000 0.600 74 D N 3.628 124.003 120.400 -0.042 0.000 2.123 74 D HA -0.121 4.511 4.640 -0.014 0.000 0.196 74 D C 2.133 178.375 176.300 -0.097 0.000 0.992 74 D CA 1.927 55.891 54.000 -0.061 0.000 0.833 74 D CB -0.401 40.358 40.800 -0.068 0.000 0.954 74 D HN 0.905 nan 8.370 nan 0.000 0.455 75 G N 0.403 109.127 108.800 -0.125 0.000 2.422 75 G HA2 -0.124 3.828 3.960 -0.014 0.000 0.218 75 G HA3 -0.124 3.828 3.960 -0.014 0.000 0.218 75 G C 1.675 176.504 174.900 -0.119 0.000 1.140 75 G CA 1.005 46.001 45.100 -0.173 0.000 0.775 75 G HN 0.399 nan 8.290 nan 0.000 0.545 76 A N 0.921 123.708 122.820 -0.055 0.000 1.898 76 A HA 0.060 4.372 4.320 -0.014 0.000 0.216 76 A C 2.286 179.893 177.584 0.038 0.000 1.181 76 A CA 1.783 53.827 52.037 0.011 0.000 0.620 76 A CB -0.296 18.724 19.000 0.033 0.000 0.819 76 A HN 0.358 nan 8.150 nan 0.000 0.442 77 K N -0.225 120.177 120.400 0.004 0.000 2.063 77 K HA -0.084 4.227 4.320 -0.014 0.000 0.208 77 K C 2.135 178.734 176.600 -0.002 0.000 1.048 77 K CA 1.263 57.557 56.287 0.012 0.000 0.928 77 K CB -0.286 32.211 32.500 -0.006 0.000 0.713 77 K HN 0.436 nan 8.250 nan 0.000 0.442 78 A N 0.273 123.059 122.820 -0.056 0.000 2.067 78 A HA 0.124 4.435 4.320 -0.014 0.000 0.217 78 A C 1.453 178.961 177.584 -0.127 0.000 1.156 78 A CA 1.035 53.023 52.037 -0.082 0.000 0.683 78 A CB -0.299 18.623 19.000 -0.129 0.000 0.808 78 A HN 0.432 nan 8.150 nan 0.000 0.455 79 G N 0.049 108.727 108.800 -0.204 0.000 2.149 79 G HA2 -0.187 3.765 3.960 -0.014 0.000 0.235 79 G HA3 -0.187 3.765 3.960 -0.014 0.000 0.235 79 G C -0.502 174.127 174.900 -0.452 0.000 1.018 79 G CA 0.126 44.886 45.100 -0.566 0.000 0.728 79 G HN 0.448 nan 8.290 nan 0.000 0.508 80 D N 0.135 120.366 120.400 -0.281 0.000 2.419 80 D HA 0.257 4.889 4.640 -0.014 0.000 0.236 80 D C 1.439 177.635 176.300 -0.173 0.000 1.165 80 D CA 0.097 53.974 54.000 -0.204 0.000 0.882 80 D CB 0.452 41.115 40.800 -0.229 0.000 1.201 80 D HN 0.477 nan 8.370 nan 0.000 0.443 81 R N 0.090 120.526 120.500 -0.107 0.000 2.811 81 R HA 0.165 4.497 4.340 -0.014 0.000 0.265 81 R C -0.418 175.830 176.300 -0.086 0.000 1.026 81 R CA -0.292 55.760 56.100 -0.080 0.000 1.142 81 R CB 0.340 30.605 30.300 -0.058 0.000 1.027 81 R HN 0.150 nan 8.270 nan 0.000 0.465 82 V N 4.574 124.450 119.914 -0.064 0.000 2.368 82 V HA 0.219 4.331 4.120 -0.014 0.000 0.266 82 V C 0.367 176.411 176.094 -0.084 0.000 1.045 82 V CA -0.230 62.034 62.300 -0.060 0.000 0.899 82 V CB 0.708 32.518 31.823 -0.022 0.000 1.006 82 V HN 0.612 nan 8.190 nan 0.000 0.470 83 R N 3.401 123.812 120.500 -0.148 0.000 3.055 83 R HA 0.670 5.002 4.340 -0.014 0.000 0.231 83 R C -0.825 175.409 176.300 -0.111 0.000 1.443 83 R CA -0.731 55.200 56.100 -0.280 0.000 1.063 83 R CB 1.514 31.329 30.300 -0.809 0.000 1.514 83 R HN 0.688 nan 8.270 nan 0.000 0.510 84 Y N -1.890 118.296 120.300 -0.191 0.000 2.609 84 Y HA 0.790 5.332 4.550 -0.014 0.000 0.342 84 Y C -0.974 174.989 175.900 0.106 0.000 1.058 84 Y CA -1.354 56.740 58.100 -0.009 0.000 1.055 84 Y CB 1.491 39.947 38.460 -0.006 0.000 1.292 84 Y HN 0.495 nan 8.280 nan 0.000 0.476 85 I N 2.015 122.563 120.570 -0.038 0.000 2.686 85 I HA 0.447 4.609 4.170 -0.014 0.000 0.295 85 I C -1.744 174.406 176.117 0.054 0.000 1.114 85 I CA -0.712 60.496 61.300 -0.154 0.000 1.038 85 I CB 2.271 40.155 38.000 -0.193 0.000 1.238 85 I HN 0.929 nan 8.210 nan 0.000 0.420 86 Q N 5.796 125.551 119.800 -0.074 0.000 2.347 86 Q HA 0.553 4.884 4.340 -0.014 0.000 0.271 86 Q C -2.140 173.708 176.000 -0.253 0.000 1.064 86 Q CA -0.530 55.282 55.803 0.015 0.000 0.800 86 Q CB 2.116 30.940 28.738 0.143 0.000 1.304 86 Q HN 0.583 nan 8.270 nan 0.000 0.438 87 F N 0.571 120.580 119.950 0.099 0.000 2.546 87 F HA 0.533 5.052 4.527 -0.014 0.000 0.320 87 F C -0.098 175.746 175.800 0.073 0.000 1.076 87 F CA -0.571 57.494 58.000 0.107 0.000 0.928 87 F CB 2.715 41.794 39.000 0.133 0.000 1.189 87 F HN 0.332 nan 8.300 nan 0.000 0.465 88 T N 1.781 116.508 114.554 0.288 0.000 2.829 88 T HA 0.385 4.726 4.350 -0.014 0.000 0.280 88 T C -1.354 173.458 174.700 0.186 0.000 0.999 88 T CA -0.800 61.408 62.100 0.179 0.000 0.983 88 T CB 1.074 70.035 68.868 0.156 0.000 0.968 88 T HN 0.329 nan 8.240 nan 0.000 0.446 89 D N 1.801 122.267 120.400 0.110 0.000 2.492 89 D HA 0.251 4.882 4.640 -0.014 0.000 0.248 89 D C -0.189 176.153 176.300 0.071 0.000 1.101 89 D CA -0.312 53.733 54.000 0.076 0.000 0.840 89 D CB 2.001 42.810 40.800 0.016 0.000 1.209 89 D HN 0.424 nan 8.370 nan 0.000 0.524 90 S N 1.782 117.525 115.700 0.071 0.000 2.560 90 S HA 0.039 4.500 4.470 -0.014 0.000 0.284 90 S C 1.454 176.025 174.600 -0.049 0.000 1.327 90 S CA -0.175 58.062 58.200 0.061 0.000 1.055 90 S CB 0.494 63.764 63.200 0.117 0.000 0.868 90 S HN 0.382 nan 8.310 nan 0.000 0.506 91 M N 3.909 123.402 119.600 -0.178 0.000 2.659 91 M HA 0.036 4.508 4.480 -0.014 0.000 0.243 91 M C -0.501 175.375 176.300 -0.706 0.000 1.111 91 M CA 0.615 55.678 55.300 -0.396 0.000 1.070 91 M CB -0.130 32.209 32.600 -0.435 0.000 1.525 91 M HN 0.671 nan 8.290 nan 0.000 0.517 92 Y N 0.136 120.320 120.300 -0.194 0.000 2.767 92 Y HA 0.170 4.712 4.550 -0.014 0.000 0.354 92 Y C -0.405 175.478 175.900 -0.029 0.000 1.292 92 Y CA -0.677 57.290 58.100 -0.220 0.000 1.749 92 Y CB -1.245 37.206 38.460 -0.016 0.000 1.841 92 Y HN 0.119 nan 8.280 nan 0.000 0.454 93 F N -1.424 118.541 119.950 0.025 0.000 2.999 93 F HA -0.261 4.257 4.527 -0.015 0.000 0.291 93 F C 1.075 176.882 175.800 0.012 0.000 0.824 93 F CA -0.227 57.784 58.000 0.019 0.000 1.255 93 F CB -1.750 37.276 39.000 0.043 0.000 1.333 93 F HN 0.327 nan 8.300 nan 0.000 0.502 94 A N 1.018 123.896 122.820 0.096 0.000 2.498 94 A HA 0.437 4.748 4.320 -0.014 0.000 0.239 94 A C -0.601 177.014 177.584 0.053 0.000 1.068 94 A CA -0.398 51.674 52.037 0.059 0.000 0.766 94 A CB 0.161 19.173 19.000 0.021 0.000 1.003 94 A HN 0.109 nan 8.150 nan 0.000 0.497 95 P HA -0.082 nan 4.420 nan 0.000 0.215 95 P C 0.631 177.949 177.300 0.031 0.000 1.157 95 P CA 2.027 65.192 63.100 0.109 0.000 0.863 95 P CB 0.055 31.855 31.700 0.167 0.000 0.787 96 A N -0.113 122.649 122.820 -0.097 0.000 2.306 96 A HA 0.540 4.852 4.320 -0.014 0.000 0.330 96 A C 0.046 177.518 177.584 -0.187 0.000 1.146 96 A CA -0.305 51.532 52.037 -0.334 0.000 0.827 96 A CB 0.849 19.670 19.000 -0.298 0.000 1.178 96 A HN -0.012 nan 8.150 nan 0.000 0.490 97 Q N 0.226 119.889 119.800 -0.228 0.000 2.495 97 Q HA 0.344 4.675 4.340 -0.014 0.000 0.287 97 Q C -2.271 173.611 176.000 -0.196 0.000 1.078 97 Q CA -1.786 53.917 55.803 -0.166 0.000 0.793 97 Q CB 1.187 29.839 28.738 -0.143 0.000 1.459 97 Q HN 0.333 nan 8.270 nan 0.000 0.422 98 P HA -0.165 nan 4.420 nan 0.000 0.213 98 P C 0.967 178.056 177.300 -0.352 0.000 1.170 98 P CA 1.729 64.647 63.100 -0.302 0.000 0.902 98 P CB 0.031 31.499 31.700 -0.387 0.000 0.789 99 Y N -1.133 119.074 120.300 -0.155 0.000 2.293 99 Y HA -0.119 4.424 4.550 -0.013 0.000 0.291 99 Y C 2.356 178.150 175.900 -0.177 0.000 1.137 99 Y CA 0.653 58.667 58.100 -0.143 0.000 1.202 99 Y CB -1.396 37.001 38.460 -0.105 0.000 0.990 99 Y HN -0.255 nan 8.280 nan 0.000 0.537 100 V N 0.008 119.869 119.914 -0.089 0.000 2.343 100 V HA -0.322 3.789 4.120 -0.014 0.000 0.247 100 V C 2.322 178.284 176.094 -0.220 0.000 1.051 100 V CA 1.881 64.073 62.300 -0.179 0.000 1.036 100 V CB -0.483 31.170 31.823 -0.282 0.000 0.654 100 V HN 0.334 nan 8.190 nan 0.000 0.451 101 R N -0.133 120.183 120.500 -0.307 0.000 2.070 101 R HA -0.135 4.197 4.340 -0.014 0.000 0.233 101 R C 2.622 178.453 176.300 -0.783 0.000 1.137 101 R CA 1.839 57.617 56.100 -0.536 0.000 0.945 101 R CB -0.581 29.348 30.300 -0.617 0.000 0.845 101 R HN 0.444 nan 8.270 nan 0.000 0.430 102 S N 0.441 115.844 115.700 -0.494 0.000 2.368 102 S HA -0.109 4.353 4.470 -0.014 0.000 0.225 102 S C 1.853 176.412 174.600 -0.069 0.000 1.030 102 S CA 1.180 59.213 58.200 -0.279 0.000 0.999 102 S CB -0.140 62.993 63.200 -0.111 0.000 0.844 102 S HN 0.299 nan 8.310 nan 0.000 0.459 103 R N 1.175 121.661 120.500 -0.024 0.000 2.081 103 R HA -0.008 4.323 4.340 -0.014 0.000 0.235 103 R C 2.591 178.927 176.300 0.060 0.000 1.131 103 R CA 1.318 57.446 56.100 0.047 0.000 0.960 103 R CB -0.499 29.832 30.300 0.051 0.000 0.856 103 R HN 0.401 nan 8.270 nan 0.000 0.436 104 A N 0.460 123.305 122.820 0.043 0.000 1.898 104 A HA -0.164 4.148 4.320 -0.014 0.000 0.216 104 A C 1.748 179.456 177.584 0.205 0.000 1.181 104 A CA 1.108 53.227 52.037 0.138 0.000 0.620 104 A CB -0.607 18.569 19.000 0.293 0.000 0.819 104 A HN 0.255 nan 8.150 nan 0.000 0.442 105 Y N -0.822 119.515 120.300 0.061 0.000 2.181 105 Y HA -0.099 4.443 4.550 -0.013 0.000 0.288 105 Y C 2.011 177.934 175.900 0.039 0.000 1.146 105 Y CA 0.852 59.004 58.100 0.087 0.000 1.164 105 Y CB -0.862 37.714 38.460 0.193 0.000 0.982 105 Y HN 0.196 nan 8.280 nan 0.000 0.515 106 L N -1.833 119.524 121.223 0.224 0.000 2.554 106 L HA -0.039 4.292 4.340 -0.014 0.000 0.226 106 L C 1.972 178.904 176.870 0.103 0.000 1.137 106 L CA 0.679 55.612 54.840 0.155 0.000 0.863 106 L CB -0.499 41.645 42.059 0.141 0.000 0.985 106 L HN 0.210 nan 8.230 nan 0.000 0.451 107 C N -1.378 117.967 119.300 0.075 0.000 2.507 107 C HA 0.046 4.497 4.460 -0.014 0.000 0.280 107 C C 2.725 177.703 174.990 -0.020 0.000 1.345 107 C CA 0.116 59.171 59.018 0.062 0.000 1.736 107 C CB -0.349 27.433 27.740 0.069 0.000 2.060 107 C HN 0.463 nan 8.230 nan 0.000 0.498 108 R N -1.282 119.114 120.500 -0.174 0.000 2.128 108 R HA 0.123 4.455 4.340 -0.014 0.000 0.211 108 R C -0.371 175.728 176.300 -0.336 0.000 1.067 108 R CA 0.768 56.641 56.100 -0.379 0.000 1.010 108 R CB 0.071 29.909 30.300 -0.770 0.000 0.922 108 R HN 0.420 nan 8.270 nan 0.000 0.457 109 Y N 0.658 121.006 120.300 0.080 0.000 2.446 109 Y HA 0.406 4.948 4.550 -0.014 0.000 0.338 109 Y C 0.200 176.124 175.900 0.040 0.000 1.055 109 Y CA -1.440 56.680 58.100 0.033 0.000 1.101 109 Y CB 0.880 39.325 38.460 -0.025 0.000 1.221 109 Y HN -0.271 nan 8.280 nan 0.000 0.460 110 R N 0.270 120.885 120.500 0.192 0.000 2.500 110 R HA 0.482 4.814 4.340 -0.014 0.000 0.275 110 R C 0.576 176.933 176.300 0.094 0.000 1.051 110 R CA -0.176 55.992 56.100 0.114 0.000 1.088 110 R CB 0.578 30.926 30.300 0.080 0.000 1.063 110 R HN 0.982 nan 8.270 nan 0.000 0.511 111 G N 0.446 109.290 108.800 0.074 0.000 2.338 111 G HA2 -0.244 3.707 3.960 -0.014 0.000 0.296 111 G HA3 -0.244 3.707 3.960 -0.014 0.000 0.296 111 G C -0.214 174.721 174.900 0.058 0.000 1.040 111 G CA 0.399 45.532 45.100 0.055 0.000 1.004 111 G HN 0.780 nan 8.290 nan 0.000 0.509 112 A N -0.202 122.671 122.820 0.088 0.000 2.330 112 A HA 0.684 4.995 4.320 -0.014 0.000 0.327 112 A C -0.231 177.416 177.584 0.104 0.000 1.155 112 A CA -0.198 51.902 52.037 0.104 0.000 0.803 112 A CB 1.354 20.459 19.000 0.173 0.000 1.208 112 A HN 0.429 nan 8.150 nan 0.000 0.477 113 D N 1.921 122.379 120.400 0.095 0.000 2.460 113 D HA 0.557 5.188 4.640 -0.014 0.000 0.232 113 D C -0.227 176.146 176.300 0.123 0.000 1.079 113 D CA 0.066 54.121 54.000 0.092 0.000 0.864 113 D CB 1.087 41.925 40.800 0.063 0.000 1.048 113 D HN 0.659 nan 8.370 nan 0.000 0.523 114 A N 2.553 125.457 122.820 0.141 0.000 2.317 114 A HA 0.806 5.118 4.320 -0.014 0.000 0.327 114 A C 0.250 177.882 177.584 0.080 0.000 1.178 114 A CA -0.477 51.656 52.037 0.159 0.000 0.817 114 A CB 1.447 20.570 19.000 0.204 0.000 1.189 114 A HN 0.532 nan 8.150 nan 0.000 0.489 115 G N 0.573 109.402 108.800 0.048 0.000 2.643 115 G HA2 0.560 4.512 3.960 -0.014 0.000 0.305 115 G HA3 0.560 4.512 3.960 -0.014 0.000 0.305 115 G C -0.733 174.123 174.900 -0.073 0.000 1.387 115 G CA -0.311 44.788 45.100 -0.001 0.000 0.982 115 G HN 0.656 nan 8.290 nan 0.000 0.501 116 T N 1.873 116.347 114.554 -0.134 0.000 2.794 116 T HA 0.680 5.022 4.350 -0.014 0.000 0.280 116 T C -0.351 174.182 174.700 -0.278 0.000 0.987 116 T CA -0.139 61.772 62.100 -0.315 0.000 0.993 116 T CB 1.277 69.745 68.868 -0.666 0.000 0.939 116 T HN 0.298 nan 8.240 nan 0.000 0.449 117 L N 1.218 122.273 121.223 -0.280 0.000 2.397 117 L HA 0.506 4.838 4.340 -0.014 0.000 0.251 117 L C 1.576 178.277 176.870 -0.282 0.000 1.064 117 L CA -0.779 53.932 54.840 -0.216 0.000 0.859 117 L CB 1.285 43.265 42.059 -0.132 0.000 1.468 117 L HN 0.649 nan 8.230 nan 0.000 0.411 118 S N -0.979 114.569 115.700 -0.254 0.000 2.387 118 S HA -0.023 4.438 4.470 -0.014 0.000 0.226 118 S C 1.273 175.388 174.600 -0.809 0.000 1.026 118 S CA 0.889 58.851 58.200 -0.396 0.000 0.972 118 S CB -0.462 62.602 63.200 -0.226 0.000 0.814 118 S HN 0.833 nan 8.310 nan 0.000 0.477 119 G N 1.467 109.941 108.800 -0.543 0.000 3.159 119 G HA2 0.479 4.431 3.960 -0.014 0.000 0.232 119 G HA3 0.479 4.431 3.960 -0.014 0.000 0.232 119 G C 0.214 175.032 174.900 -0.137 0.000 1.116 119 G CA -0.698 44.147 45.100 -0.426 0.000 0.767 119 G HN 0.696 nan 8.290 nan 0.000 0.547 120 R N -1.290 119.125 120.500 -0.141 0.000 2.690 120 R HA 0.636 4.968 4.340 -0.014 0.000 0.269 120 R C -2.045 174.213 176.300 -0.070 0.000 1.037 120 R CA -0.962 55.109 56.100 -0.047 0.000 0.877 120 R CB 0.949 31.238 30.300 -0.018 0.000 1.255 120 R HN -0.028 nan 8.270 nan 0.000 0.467 121 Q N 2.002 121.803 119.800 0.002 0.000 2.315 121 Q HA 0.543 4.875 4.340 -0.014 0.000 0.273 121 Q C -1.731 174.333 176.000 0.108 0.000 1.053 121 Q CA -0.769 55.028 55.803 -0.009 0.000 0.817 121 Q CB 2.748 31.445 28.738 -0.068 0.000 1.326 121 Q HN 0.779 nan 8.270 nan 0.000 0.423 122 I N 3.892 124.526 120.570 0.107 0.000 2.769 122 I HA 0.587 4.748 4.170 -0.014 0.000 0.298 122 I C -1.478 174.778 176.117 0.232 0.000 1.128 122 I CA -1.050 60.355 61.300 0.176 0.000 1.031 122 I CB 2.119 40.178 38.000 0.099 0.000 1.235 122 I HN 0.761 nan 8.210 nan 0.000 0.423 123 I N 6.075 126.799 120.570 0.258 0.000 2.533 123 I HA 0.444 4.606 4.170 -0.014 0.000 0.290 123 I C -1.311 174.883 176.117 0.129 0.000 1.056 123 I CA -0.269 61.153 61.300 0.203 0.000 1.057 123 I CB 1.696 39.788 38.000 0.155 0.000 1.240 123 I HN 0.623 nan 8.210 nan 0.000 0.423 124 E N 5.293 125.552 120.200 0.099 0.000 2.176 124 E HA 0.489 4.830 4.350 -0.014 0.000 0.267 124 E C -1.063 175.551 176.600 0.023 0.000 0.893 124 E CA -0.514 55.926 56.400 0.068 0.000 0.761 124 E CB 2.479 32.220 29.700 0.069 0.000 1.133 124 E HN 0.559 nan 8.360 nan 0.000 0.409 125 T N 0.889 115.432 114.554 -0.018 0.000 2.731 125 T HA 0.267 4.608 4.350 -0.014 0.000 0.300 125 T C -1.117 173.546 174.700 -0.063 0.000 1.283 125 T CA -0.883 61.196 62.100 -0.034 0.000 1.005 125 T CB 0.978 69.815 68.868 -0.051 0.000 1.420 125 T HN 0.248 nan 8.240 nan 0.000 0.503 126 R N 2.139 122.598 120.500 -0.068 0.000 2.585 126 R HA 0.081 4.413 4.340 -0.014 0.000 0.275 126 R C 1.381 177.604 176.300 -0.128 0.000 1.018 126 R CA 0.217 56.258 56.100 -0.099 0.000 1.072 126 R CB 0.121 30.359 30.300 -0.103 0.000 0.953 126 R HN 0.870 nan 8.270 nan 0.000 0.419 127 E N 3.482 123.598 120.200 -0.139 0.000 2.070 127 E HA -0.273 4.069 4.350 -0.014 0.000 0.197 127 E C 1.780 178.320 176.600 -0.099 0.000 1.004 127 E CA 1.822 58.167 56.400 -0.093 0.000 0.805 127 E CB 0.134 29.833 29.700 -0.002 0.000 0.744 127 E HN 0.561 nan 8.360 nan 0.000 0.451 128 R N 0.180 120.496 120.500 -0.307 0.000 2.148 128 R HA -0.110 4.222 4.340 -0.014 0.000 0.227 128 R C 1.388 177.602 176.300 -0.143 0.000 1.103 128 R CA 1.701 57.623 56.100 -0.297 0.000 0.983 128 R CB -0.196 29.721 30.300 -0.639 0.000 0.874 128 R HN 0.175 nan 8.270 nan 0.000 0.451 129 D N 1.165 121.475 120.400 -0.150 0.000 2.194 129 D HA -0.094 4.538 4.640 -0.014 0.000 0.204 129 D C 1.971 178.186 176.300 -0.141 0.000 0.964 129 D CA 0.688 54.614 54.000 -0.123 0.000 0.846 129 D CB 0.002 40.737 40.800 -0.108 0.000 0.962 129 D HN 0.179 nan 8.370 nan 0.000 0.490 130 L N 1.759 122.905 121.223 -0.129 0.000 2.079 130 L HA -0.167 4.165 4.340 -0.014 0.000 0.210 130 L C 1.911 178.707 176.870 -0.124 0.000 1.081 130 L CA 1.735 56.492 54.840 -0.139 0.000 0.752 130 L CB -0.318 41.683 42.059 -0.097 0.000 0.896 130 L HN -0.092 nan 8.230 nan 0.000 0.433 131 E N -0.602 119.557 120.200 -0.068 0.000 2.106 131 E HA -0.217 4.125 4.350 -0.014 0.000 0.192 131 E C 2.099 178.655 176.600 -0.073 0.000 0.984 131 E CA 1.272 57.645 56.400 -0.046 0.000 0.806 131 E CB -0.063 29.652 29.700 0.025 0.000 0.750 131 E HN 0.532 nan 8.360 nan 0.000 0.458 132 K N 0.385 120.733 120.400 -0.086 0.000 2.103 132 K HA -0.053 4.258 4.320 -0.014 0.000 0.204 132 K C 2.112 178.623 176.600 -0.148 0.000 1.052 132 K CA 0.822 57.056 56.287 -0.088 0.000 0.945 132 K CB 0.010 32.468 32.500 -0.070 0.000 0.722 132 K HN 0.112 nan 8.250 nan 0.000 0.443 133 I N 0.798 121.213 120.570 -0.259 0.000 2.252 133 I HA -0.242 3.920 4.170 -0.014 0.000 0.245 133 I C 2.137 178.050 176.117 -0.340 0.000 1.102 133 I CA 1.013 62.032 61.300 -0.468 0.000 1.385 133 I CB -0.138 37.410 38.000 -0.753 0.000 1.064 133 I HN 0.032 nan 8.210 nan 0.000 0.414 134 S N 0.552 116.113 115.700 -0.231 0.000 2.382 134 S HA -0.232 4.230 4.470 -0.014 0.000 0.228 134 S C 1.935 176.481 174.600 -0.091 0.000 1.027 134 S CA 1.467 59.584 58.200 -0.139 0.000 0.991 134 S CB -0.228 62.900 63.200 -0.120 0.000 0.823 134 S HN 0.269 nan 8.310 nan 0.000 0.469 135 K N 1.862 122.211 120.400 -0.084 0.000 2.032 135 K HA -0.143 4.169 4.320 -0.014 0.000 0.209 135 K C 2.035 178.628 176.600 -0.013 0.000 1.048 135 K CA 1.877 58.137 56.287 -0.045 0.000 0.927 135 K CB -0.356 32.124 32.500 -0.033 0.000 0.712 135 K HN 0.439 nan 8.250 nan 0.000 0.441 136 E N -0.123 120.070 120.200 -0.012 0.000 2.106 136 E HA -0.144 4.197 4.350 -0.014 0.000 0.192 136 E C 1.868 178.530 176.600 0.103 0.000 0.984 136 E CA 1.079 57.521 56.400 0.069 0.000 0.806 136 E CB -0.059 29.707 29.700 0.110 0.000 0.750 136 E HN 0.355 nan 8.360 nan 0.000 0.458 137 L N 0.308 121.511 121.223 -0.034 0.000 2.141 137 L HA -0.132 4.200 4.340 -0.014 0.000 0.209 137 L C 2.283 179.129 176.870 -0.040 0.000 1.094 137 L CA 0.643 55.407 54.840 -0.126 0.000 0.763 137 L CB -0.157 41.735 42.059 -0.279 0.000 0.908 137 L HN 0.254 nan 8.230 nan 0.000 0.437 138 L N -1.209 119.998 121.223 -0.026 0.000 2.354 138 L HA -0.025 4.306 4.340 -0.014 0.000 0.212 138 L C 2.264 179.167 176.870 0.054 0.000 1.091 138 L CA 0.583 55.350 54.840 -0.121 0.000 0.828 138 L CB -0.096 41.857 42.059 -0.177 0.000 0.973 138 L HN 0.175 nan 8.230 nan 0.000 0.461 139 E N -0.487 119.768 120.200 0.092 0.000 2.250 139 E HA -0.039 4.303 4.350 -0.014 0.000 0.192 139 E C 0.973 177.673 176.600 0.167 0.000 0.986 139 E CA 0.879 57.351 56.400 0.120 0.000 0.849 139 E CB 0.286 30.034 29.700 0.079 0.000 0.797 139 E HN 0.494 nan 8.360 nan 0.000 0.482 140 T N -1.101 113.583 114.554 0.215 0.000 2.888 140 T HA 0.092 4.433 4.350 -0.014 0.000 0.283 140 T C 1.051 175.907 174.700 0.260 0.000 1.013 140 T CA -0.640 61.593 62.100 0.222 0.000 0.938 140 T CB 0.911 69.937 68.868 0.264 0.000 1.298 140 T HN 0.058 nan 8.240 nan 0.000 0.580 141 E N -0.374 119.944 120.200 0.197 0.000 2.516 141 E HA 0.004 4.345 4.350 -0.014 0.000 0.199 141 E C 1.008 177.792 176.600 0.306 0.000 1.069 141 E CA 0.196 56.704 56.400 0.180 0.000 0.876 141 E CB -0.578 29.154 29.700 0.053 0.000 0.843 141 E HN 0.539 nan 8.360 nan 0.000 0.530 142 F N 0.994 121.151 119.950 0.345 0.000 2.269 142 F HA 0.021 4.540 4.527 -0.014 0.000 0.301 142 F C 0.755 176.623 175.800 0.113 0.000 1.082 142 F CA 0.910 59.034 58.000 0.208 0.000 1.360 142 F CB 0.044 39.105 39.000 0.101 0.000 1.041 142 F HN 0.060 nan 8.300 nan 0.000 0.512 143 F N 0.034 120.087 119.950 0.172 0.000 2.507 143 F HA 0.371 4.890 4.527 -0.014 0.000 0.325 143 F C -0.837 175.032 175.800 0.115 0.000 1.116 143 F CA -1.525 56.530 58.000 0.092 0.000 0.930 143 F CB 1.117 40.170 39.000 0.087 0.000 1.146 143 F HN -0.253 nan 8.300 nan 0.000 0.447 144 D N 7.258 127.333 120.400 -0.542 0.000 2.502 144 D HA 0.450 5.082 4.640 -0.014 0.000 0.249 144 D C -2.147 173.668 176.300 -0.808 0.000 1.092 144 D CA -2.276 51.443 54.000 -0.468 0.000 0.839 144 D CB 2.662 43.354 40.800 -0.180 0.000 1.264 144 D HN 0.200 nan 8.370 nan 0.000 0.511 145 P HA 0.026 nan 4.420 nan 0.000 0.237 145 P C 0.414 177.640 177.300 -0.123 0.000 1.178 145 P CA 0.406 63.310 63.100 -0.328 0.000 0.766 145 P CB 0.471 32.193 31.700 0.038 0.000 0.876 146 A N 0.063 122.814 122.820 -0.115 0.000 1.963 146 A HA 0.119 4.430 4.320 -0.014 0.000 0.207 146 A C 2.105 179.666 177.584 -0.038 0.000 1.243 146 A CA 0.328 52.337 52.037 -0.046 0.000 0.728 146 A CB -0.063 18.909 19.000 -0.046 0.000 0.895 146 A HN -0.076 nan 8.150 nan 0.000 0.467 147 R N 0.484 120.947 120.500 -0.061 0.000 2.334 147 R HA 0.293 4.625 4.340 -0.014 0.000 0.216 147 R C -0.493 175.802 176.300 -0.008 0.000 0.905 147 R CA 0.297 56.396 56.100 -0.002 0.000 1.064 147 R CB 0.037 30.355 30.300 0.030 0.000 1.046 147 R HN 0.420 nan 8.270 nan 0.000 0.508 148 S N -0.757 114.889 115.700 -0.090 0.000 2.570 148 S HA 0.788 5.250 4.470 -0.014 0.000 0.286 148 S C -0.209 174.487 174.600 0.161 0.000 1.099 148 S CA -0.796 57.412 58.200 0.014 0.000 0.913 148 S CB 2.812 65.976 63.200 -0.061 0.000 1.085 148 S HN 0.258 nan 8.310 nan 0.000 0.480 149 G N 0.298 109.324 108.800 0.376 0.000 2.682 149 G HA2 0.568 4.520 3.960 -0.014 0.000 0.300 149 G HA3 0.568 4.520 3.960 -0.014 0.000 0.300 149 G C -1.327 173.786 174.900 0.355 0.000 1.391 149 G CA -0.656 44.674 45.100 0.382 0.000 0.990 149 G HN 0.644 nan 8.290 nan 0.000 0.501 150 V N 1.660 121.675 119.914 0.168 0.000 2.368 150 V HA 0.547 4.658 4.120 -0.014 0.000 0.266 150 V C 0.137 176.154 176.094 -0.128 0.000 1.045 150 V CA -0.502 61.651 62.300 -0.246 0.000 0.899 150 V CB 0.190 31.782 31.823 -0.385 0.000 1.006 150 V HN 0.700 nan 8.190 nan 0.000 0.470 151 R N 3.204 123.639 120.500 -0.108 0.000 2.518 151 R HA 0.424 4.755 4.340 -0.014 0.000 0.296 151 R C 0.970 177.291 176.300 0.035 0.000 1.080 151 R CA -0.419 55.674 56.100 -0.011 0.000 0.922 151 R CB 1.841 32.162 30.300 0.036 0.000 1.184 151 R HN 0.763 nan 8.270 nan 0.000 0.445 152 G N 2.415 111.267 108.800 0.088 0.000 2.712 152 G HA2 -0.091 3.860 3.960 -0.014 0.000 0.212 152 G HA3 -0.091 3.860 3.960 -0.014 0.000 0.212 152 G C 0.231 175.153 174.900 0.038 0.000 1.142 152 G CA 0.536 45.744 45.100 0.179 0.000 0.789 152 G HN 0.504 nan 8.290 nan 0.000 0.535 153 K N -2.124 118.297 120.400 0.035 0.000 2.615 153 K HA 0.444 4.756 4.320 -0.014 0.000 0.291 153 K C -0.596 176.026 176.600 0.037 0.000 1.017 153 K CA -0.343 55.956 56.287 0.019 0.000 0.882 153 K CB 0.507 33.013 32.500 0.010 0.000 1.522 153 K HN 0.007 nan 8.250 nan 0.000 0.412 154 S N -0.262 115.466 115.700 0.046 0.000 3.572 154 S HA -0.132 4.330 4.470 -0.014 0.000 0.394 154 S C 0.608 175.279 174.600 0.119 0.000 0.923 154 S CA 0.675 58.921 58.200 0.076 0.000 1.291 154 S CB -1.921 61.311 63.200 0.053 0.000 0.914 154 S HN 0.926 nan 8.310 nan 0.000 0.545 155 V N -1.746 118.252 119.914 0.141 0.000 3.608 155 V HA 0.221 4.333 4.120 -0.014 0.000 0.269 155 V C 0.895 177.138 176.094 0.249 0.000 1.245 155 V CA 0.759 63.152 62.300 0.155 0.000 1.138 155 V CB -0.527 31.361 31.823 0.107 0.000 0.841 155 V HN 0.724 nan 8.190 nan 0.000 0.451 156 H N 1.713 120.900 119.070 0.196 0.000 3.209 156 H HA 0.352 4.900 4.556 -0.014 0.000 0.297 156 H C 1.206 176.752 175.328 0.364 0.000 0.936 156 H CA 1.774 57.975 56.048 0.255 0.000 1.392 156 H CB 0.246 30.173 29.762 0.275 0.000 1.349 156 H HN 0.550 nan 8.280 nan 0.000 0.568 157 G N 3.586 112.380 108.800 -0.010 0.000 3.468 157 G HA2 -0.230 3.721 3.960 -0.014 0.000 0.219 157 G HA3 -0.230 3.721 3.960 -0.014 0.000 0.219 157 G C 1.292 176.198 174.900 0.010 0.000 0.968 157 G CA 0.213 45.359 45.100 0.077 0.000 0.851 157 G HN 0.824 nan 8.290 nan 0.000 0.524 158 H N 1.897 120.947 119.070 -0.033 0.000 2.457 158 H HA -0.002 4.545 4.556 -0.014 0.000 0.297 158 H C 1.938 177.221 175.328 -0.075 0.000 1.092 158 H CA 2.098 58.124 56.048 -0.036 0.000 1.309 158 H CB -0.297 29.438 29.762 -0.045 0.000 1.382 158 H HN 0.564 nan 8.280 nan 0.000 0.535 159 S N -0.134 115.114 115.700 -0.753 0.000 2.539 159 S HA 0.271 4.732 4.470 -0.014 0.000 0.221 159 S C 0.452 174.895 174.600 -0.261 0.000 0.987 159 S CA -0.680 57.158 58.200 -0.603 0.000 0.929 159 S CB 0.133 62.854 63.200 -0.798 0.000 0.832 159 S HN 0.022 nan 8.310 nan 0.000 0.492 160 L N 2.486 123.594 121.223 -0.190 0.000 2.421 160 L HA 0.465 4.797 4.340 -0.014 0.000 0.263 160 L C 0.761 177.668 176.870 0.062 0.000 1.122 160 L CA -0.371 54.401 54.840 -0.113 0.000 0.804 160 L CB 0.508 42.435 42.059 -0.219 0.000 1.150 160 L HN 0.112 nan 8.230 nan 0.000 0.457 161 R N 1.214 121.707 120.500 -0.011 0.000 2.734 161 R HA 0.263 4.595 4.340 -0.014 0.000 0.266 161 R C -0.641 175.609 176.300 -0.084 0.000 1.044 161 R CA -0.324 55.715 56.100 -0.101 0.000 1.128 161 R CB 0.112 30.346 30.300 -0.109 0.000 1.010 161 R HN 0.414 nan 8.270 nan 0.000 0.461 162 L N 1.573 122.692 121.223 -0.174 0.000 2.439 162 L HA 0.137 4.469 4.340 -0.014 0.000 0.261 162 L C 0.542 177.380 176.870 -0.054 0.000 1.153 162 L CA -0.655 54.133 54.840 -0.086 0.000 0.808 162 L CB 0.518 42.498 42.059 -0.132 0.000 1.126 162 L HN 0.716 nan 8.230 nan 0.000 0.460 163 D N -0.675 119.715 120.400 -0.016 0.000 2.433 163 D HA -0.031 4.601 4.640 -0.014 0.000 0.255 163 D C 0.750 177.019 176.300 -0.051 0.000 1.226 163 D CA -0.443 53.550 54.000 -0.012 0.000 1.015 163 D CB 0.452 41.265 40.800 0.022 0.000 1.091 163 D HN 0.617 nan 8.370 nan 0.000 0.527 164 E N -1.040 119.138 120.200 -0.037 0.000 2.171 164 E HA -0.220 4.121 4.350 -0.014 0.000 0.197 164 E C 0.533 177.080 176.600 -0.088 0.000 0.997 164 E CA 1.203 57.575 56.400 -0.047 0.000 0.810 164 E CB 0.050 29.740 29.700 -0.018 0.000 0.738 164 E HN 0.387 nan 8.360 nan 0.000 0.467 165 D N -1.302 119.018 120.400 -0.132 0.000 2.349 165 D HA 0.033 4.664 4.640 -0.014 0.000 0.224 165 D C 1.090 177.176 176.300 -0.357 0.000 1.029 165 D CA 0.911 54.727 54.000 -0.308 0.000 0.879 165 D CB 0.649 41.193 40.800 -0.427 0.000 0.906 165 D HN 0.385 nan 8.370 nan 0.000 0.528 166 G N 0.850 109.529 108.800 -0.201 0.000 2.143 166 G HA2 -0.260 3.692 3.960 -0.014 0.000 0.249 166 G HA3 -0.260 3.692 3.960 -0.014 0.000 0.249 166 G C 0.363 175.188 174.900 -0.125 0.000 0.981 166 G CA -0.077 44.929 45.100 -0.156 0.000 0.665 166 G HN 0.118 nan 8.290 nan 0.000 0.528 167 M N 0.385 119.912 119.600 -0.121 0.000 2.249 167 M HA 0.455 4.927 4.480 -0.014 0.000 0.351 167 M C 0.933 177.241 176.300 0.013 0.000 1.180 167 M CA -0.577 54.694 55.300 -0.050 0.000 1.127 167 M CB 1.161 33.743 32.600 -0.030 0.000 1.546 167 M HN 0.378 nan 8.290 nan 0.000 0.461 168 M N 2.391 122.019 119.600 0.047 0.000 2.248 168 M HA 0.131 4.602 4.480 -0.014 0.000 0.337 168 M C -0.564 175.818 176.300 0.136 0.000 1.121 168 M CA -0.117 55.245 55.300 0.103 0.000 1.155 168 M CB 0.476 33.142 32.600 0.110 0.000 1.514 168 M HN 0.516 nan 8.290 nan 0.000 0.452 169 F N 4.299 124.263 119.950 0.024 0.000 2.607 169 F HA 0.098 4.616 4.527 -0.014 0.000 0.374 169 F C -0.399 175.436 175.800 0.060 0.000 1.104 169 F CA 0.573 58.595 58.000 0.037 0.000 1.296 169 F CB 0.297 39.317 39.000 0.032 0.000 1.085 169 F HN 0.543 nan 8.300 nan 0.000 0.584 170 D N 6.857 126.847 120.400 -0.683 0.000 2.686 170 D HA 0.089 4.721 4.640 -0.014 0.000 0.249 170 D C 0.643 176.410 176.300 -0.888 0.000 1.260 170 D CA -0.489 53.161 54.000 -0.584 0.000 0.910 170 D CB 1.504 42.177 40.800 -0.212 0.000 1.323 170 D HN 0.813 nan 8.370 nan 0.000 0.561 171 M N 3.454 122.584 119.600 -0.783 0.000 2.195 171 M HA -0.115 4.357 4.480 -0.014 0.000 0.260 171 M C 0.423 176.603 176.300 -0.201 0.000 1.066 171 M CA 1.616 56.683 55.300 -0.389 0.000 1.089 171 M CB 0.241 32.844 32.600 0.004 0.000 1.377 171 M HN 0.485 nan 8.290 nan 0.000 0.411 172 L N -0.842 120.285 121.223 -0.161 0.000 2.693 172 L HA 0.212 4.544 4.340 -0.014 0.000 0.235 172 L C 0.183 177.001 176.870 -0.088 0.000 1.127 172 L CA -0.281 54.507 54.840 -0.088 0.000 0.914 172 L CB -0.069 41.962 42.059 -0.047 0.000 1.193 172 L HN 0.211 nan 8.230 nan 0.000 0.502 173 R N 1.296 121.716 120.500 -0.133 0.000 2.939 173 R HA -0.219 4.113 4.340 -0.014 0.000 0.255 173 R C 0.880 177.156 176.300 -0.039 0.000 0.882 173 R CA 0.161 56.207 56.100 -0.089 0.000 0.658 173 R CB -0.972 29.286 30.300 -0.069 0.000 1.447 173 R HN 0.413 nan 8.270 nan 0.000 0.506 174 R N 0.741 121.226 120.500 -0.026 0.000 2.173 174 R HA 0.001 4.333 4.340 -0.014 0.000 0.208 174 R C 0.339 176.654 176.300 0.024 0.000 1.035 174 R CA 0.970 57.068 56.100 -0.004 0.000 1.004 174 R CB 0.284 30.584 30.300 -0.001 0.000 0.917 174 R HN 0.419 nan 8.270 nan 0.000 0.462 175 Q N 0.657 120.483 119.800 0.042 0.000 2.333 175 Q HA 0.356 4.688 4.340 -0.014 0.000 0.268 175 Q C -1.213 174.831 176.000 0.074 0.000 1.007 175 Q CA -0.449 55.400 55.803 0.078 0.000 0.810 175 Q CB 2.372 31.185 28.738 0.126 0.000 1.264 175 Q HN 0.001 nan 8.270 nan 0.000 0.452 176 I N 2.794 123.409 120.570 0.075 0.000 2.362 176 I HA 0.208 4.369 4.170 -0.014 0.000 0.289 176 I C -0.636 175.550 176.117 0.115 0.000 0.994 176 I CA -0.834 60.514 61.300 0.079 0.000 1.158 176 I CB 0.750 38.774 38.000 0.041 0.000 1.315 176 I HN 0.646 nan 8.210 nan 0.000 0.451 177 Y N 6.979 127.289 120.300 0.017 0.000 2.336 177 Y HA 0.246 4.788 4.550 -0.014 0.000 0.335 177 Y C 0.426 176.334 175.900 0.013 0.000 1.046 177 Y CA -0.031 58.079 58.100 0.017 0.000 1.198 177 Y CB 0.631 39.100 38.460 0.015 0.000 1.182 177 Y HN 0.535 nan 8.280 nan 0.000 0.502 178 N N 6.038 124.433 118.700 -0.507 0.000 2.439 178 N HA 0.105 4.836 4.740 -0.014 0.000 0.249 178 N C 0.307 175.477 175.510 -0.566 0.000 1.003 178 N CA -0.046 52.781 53.050 -0.372 0.000 0.942 178 N CB 0.979 39.321 38.487 -0.241 0.000 1.115 178 N HN 0.824 nan 8.380 nan 0.000 0.505 179 K N 1.799 122.070 120.400 -0.214 0.000 2.147 179 K HA -0.109 4.202 4.320 -0.014 0.000 0.205 179 K C 0.316 176.876 176.600 -0.068 0.000 1.049 179 K CA 1.094 57.362 56.287 -0.032 0.000 0.936 179 K CB 0.332 32.894 32.500 0.102 0.000 0.722 179 K HN 0.516 nan 8.250 nan 0.000 0.446 180 D N -0.189 120.158 120.400 -0.089 0.000 2.183 180 D HA -0.092 4.540 4.640 -0.014 0.000 0.203 180 D C 1.908 178.160 176.300 -0.080 0.000 0.969 180 D CA 1.568 55.532 54.000 -0.061 0.000 0.842 180 D CB 0.122 40.893 40.800 -0.048 0.000 0.957 180 D HN 0.374 nan 8.370 nan 0.000 0.484 181 T N -4.431 110.037 114.554 -0.144 0.000 2.969 181 T HA 0.344 4.686 4.350 -0.014 0.000 0.250 181 T C 1.681 176.293 174.700 -0.146 0.000 1.021 181 T CA 0.745 62.771 62.100 -0.123 0.000 1.003 181 T CB 0.861 69.659 68.868 -0.116 0.000 1.040 181 T HN 0.132 nan 8.240 nan 0.000 0.492 182 G N 1.987 110.613 108.800 -0.290 0.000 2.148 182 G HA2 -0.247 3.705 3.960 -0.014 0.000 0.254 182 G HA3 -0.247 3.705 3.960 -0.014 0.000 0.254 182 G C 0.059 174.850 174.900 -0.182 0.000 0.981 182 G CA 0.147 45.109 45.100 -0.231 0.000 0.670 182 G HN 0.736 nan 8.290 nan 0.000 0.528 183 R N -0.910 119.433 120.500 -0.261 0.000 2.732 183 R HA 0.668 4.999 4.340 -0.014 0.000 0.278 183 R C -0.398 175.840 176.300 -0.104 0.000 0.976 183 R CA -0.854 55.185 56.100 -0.101 0.000 0.963 183 R CB 2.228 32.495 30.300 -0.057 0.000 1.150 183 R HN 0.067 nan 8.270 nan 0.000 0.478 184 V N 1.856 121.794 119.914 0.040 0.000 2.435 184 V HA 0.270 4.382 4.120 -0.014 0.000 0.290 184 V C -0.103 176.033 176.094 0.070 0.000 1.030 184 V CA -0.582 61.771 62.300 0.089 0.000 0.881 184 V CB 1.582 33.503 31.823 0.164 0.000 0.983 184 V HN 0.699 nan 8.190 nan 0.000 0.445 185 E N 3.327 123.560 120.200 0.054 0.000 2.199 185 E HA 0.453 4.794 4.350 -0.014 0.000 0.269 185 E C -0.833 175.801 176.600 0.057 0.000 0.899 185 E CA -0.921 55.506 56.400 0.046 0.000 0.772 185 E CB 2.573 32.282 29.700 0.015 0.000 1.155 185 E HN 0.622 nan 8.360 nan 0.000 0.408 186 M N 3.784 123.417 119.600 0.054 0.000 2.108 186 M HA 0.032 4.504 4.480 -0.014 0.000 0.347 186 M C 0.365 176.672 176.300 0.011 0.000 1.326 186 M CA -0.087 55.237 55.300 0.040 0.000 1.126 186 M CB 0.573 33.191 32.600 0.030 0.000 1.606 186 M HN 0.466 nan 8.290 nan 0.000 0.462 187 V N 1.360 121.279 119.914 0.007 0.000 3.590 187 V HA 0.376 4.487 4.120 -0.014 0.000 0.265 187 V C 0.290 176.375 176.094 -0.015 0.000 1.239 187 V CA 0.470 62.767 62.300 -0.005 0.000 1.117 187 V CB -0.694 31.128 31.823 -0.002 0.000 0.818 187 V HN 0.753 nan 8.190 nan 0.000 0.451 188 K N 1.670 122.059 120.400 -0.019 0.000 2.443 188 K HA 0.474 4.785 4.320 -0.014 0.000 0.251 188 K C -0.676 175.896 176.600 -0.046 0.000 0.972 188 K CA -0.633 55.636 56.287 -0.030 0.000 0.833 188 K CB 1.655 34.140 32.500 -0.026 0.000 1.317 188 K HN 0.377 nan 8.250 nan 0.000 0.441 189 N N -0.059 118.605 118.700 -0.062 0.000 2.366 189 N HA -0.073 4.659 4.740 -0.014 0.000 0.277 189 N C 0.693 176.149 175.510 -0.090 0.000 1.275 189 N CA -0.153 52.840 53.050 -0.095 0.000 0.964 189 N CB 0.183 38.598 38.487 -0.120 0.000 1.167 189 N HN 0.675 nan 8.380 nan 0.000 0.568 190 Q N -1.648 118.073 119.800 -0.131 0.000 2.291 190 Q HA -0.040 4.291 4.340 -0.014 0.000 0.205 190 Q C 0.941 176.925 176.000 -0.027 0.000 0.970 190 Q CA 0.956 56.696 55.803 -0.106 0.000 0.876 190 Q CB -0.251 28.378 28.738 -0.181 0.000 0.935 190 Q HN 0.598 nan 8.270 nan 0.000 0.455 191 I N 0.376 120.937 120.570 -0.015 0.000 3.728 191 I HA 0.239 4.401 4.170 -0.014 0.000 0.307 191 I C 0.944 177.063 176.117 0.003 0.000 1.276 191 I CA 1.098 62.413 61.300 0.026 0.000 1.285 191 I CB 0.425 38.457 38.000 0.054 0.000 1.038 191 I HN 0.465 nan 8.210 nan 0.000 0.445 192 G N 0.363 109.153 108.800 -0.016 0.000 2.138 192 G HA2 -0.184 3.767 3.960 -0.014 0.000 0.193 192 G HA3 -0.184 3.767 3.960 -0.014 0.000 0.193 192 G C -0.268 174.621 174.900 -0.019 0.000 0.998 192 G CA -0.088 45.002 45.100 -0.017 0.000 0.668 192 G HN 0.320 nan 8.290 nan 0.000 0.516 193 D N 0.652 121.037 120.400 -0.024 0.000 2.177 193 D HA 0.484 5.116 4.640 -0.014 0.000 0.247 193 D C 0.552 176.835 176.300 -0.029 0.000 1.063 193 D CA -0.327 53.659 54.000 -0.024 0.000 0.867 193 D CB 1.495 42.281 40.800 -0.024 0.000 1.168 193 D HN 0.331 nan 8.370 nan 0.000 0.445 194 E N 1.482 121.668 120.200 -0.023 0.000 2.414 194 E HA 0.079 4.421 4.350 -0.014 0.000 0.263 194 E C -0.561 176.022 176.600 -0.028 0.000 1.000 194 E CA -0.059 56.328 56.400 -0.023 0.000 0.914 194 E CB 0.390 30.079 29.700 -0.018 0.000 0.948 194 E HN 0.325 nan 8.360 nan 0.000 0.444 195 L N 4.824 126.030 121.223 -0.029 0.000 2.371 195 L HA 0.126 4.458 4.340 -0.014 0.000 0.272 195 L C 1.469 178.323 176.870 -0.026 0.000 1.124 195 L CA -0.514 54.306 54.840 -0.032 0.000 0.816 195 L CB 0.895 42.934 42.059 -0.034 0.000 1.129 195 L HN 0.785 nan 8.230 nan 0.000 0.448 196 D N 1.959 122.342 120.400 -0.028 0.000 2.127 196 D HA -0.196 4.436 4.640 -0.014 0.000 0.190 196 D C -0.008 176.280 176.300 -0.021 0.000 1.000 196 D CA 1.568 55.553 54.000 -0.024 0.000 0.839 196 D CB 0.069 40.853 40.800 -0.027 0.000 0.955 196 D HN 0.582 nan 8.370 nan 0.000 0.446 197 E N 0.773 120.959 120.200 -0.023 0.000 2.246 197 E HA 0.422 4.764 4.350 -0.014 0.000 0.266 197 E C -2.640 173.948 176.600 -0.019 0.000 0.880 197 E CA -2.191 54.198 56.400 -0.020 0.000 0.762 197 E CB 2.580 32.269 29.700 -0.019 0.000 1.180 197 E HN -0.010 nan 8.360 nan 0.000 0.416 198 P HA -0.009 nan 4.420 nan 0.000 0.269 198 P C -0.865 176.430 177.300 -0.009 0.000 1.217 198 P CA -0.248 62.846 63.100 -0.011 0.000 0.783 198 P CB 0.551 32.247 31.700 -0.006 0.000 0.898 199 V N 1.882 121.794 119.914 -0.003 0.000 2.370 199 V HA 0.166 4.278 4.120 -0.014 0.000 0.283 199 V C 0.180 176.288 176.094 0.023 0.000 1.023 199 V CA -0.465 61.836 62.300 0.002 0.000 0.857 199 V CB 1.159 32.977 31.823 -0.009 0.000 0.985 199 V HN 0.532 nan 8.190 nan 0.000 0.443 200 D N 3.656 124.070 120.400 0.024 0.000 2.425 200 D HA 0.206 4.838 4.640 -0.014 0.000 0.247 200 D C 0.603 176.944 176.300 0.070 0.000 1.147 200 D CA 0.234 54.258 54.000 0.039 0.000 0.879 200 D CB 0.851 41.667 40.800 0.027 0.000 1.179 200 D HN 0.484 nan 8.370 nan 0.000 0.456 201 L N 3.185 124.473 121.223 0.107 0.000 2.766 201 L HA 0.408 4.739 4.340 -0.014 0.000 0.242 201 L C 1.192 178.164 176.870 0.169 0.000 1.136 201 L CA 0.026 54.974 54.840 0.180 0.000 0.933 201 L CB -0.410 41.825 42.059 0.292 0.000 1.241 201 L HN 0.771 nan 8.230 nan 0.000 0.522 202 G N 0.943 109.808 108.800 0.109 0.000 2.698 202 G HA2 -0.188 3.764 3.960 -0.014 0.000 0.225 202 G HA3 -0.188 3.764 3.960 -0.014 0.000 0.225 202 G C -0.589 174.364 174.900 0.088 0.000 1.345 202 G CA -0.751 44.403 45.100 0.089 0.000 0.871 202 G HN 0.214 nan 8.290 nan 0.000 0.540 203 E N 1.168 121.415 120.200 0.079 0.000 2.343 203 E HA 0.437 4.779 4.350 -0.014 0.000 0.269 203 E C -2.169 174.486 176.600 0.092 0.000 1.047 203 E CA -1.375 55.081 56.400 0.093 0.000 0.874 203 E CB 0.763 30.508 29.700 0.075 0.000 1.033 203 E HN 0.320 nan 8.360 nan 0.000 0.409 204 P HA -0.039 nan 4.420 nan 0.000 0.266 204 P C -0.581 176.743 177.300 0.040 0.000 1.195 204 P CA 0.211 63.346 63.100 0.057 0.000 0.768 204 P CB 0.397 32.127 31.700 0.051 0.000 0.838 205 L N 2.838 124.072 121.223 0.018 0.000 2.485 205 L HA 0.078 4.410 4.340 -0.014 0.000 0.275 205 L C 1.148 178.024 176.870 0.009 0.000 1.207 205 L CA -0.224 54.626 54.840 0.017 0.000 0.855 205 L CB -0.117 41.950 42.059 0.014 0.000 1.114 205 L HN 0.485 nan 8.230 nan 0.000 0.485 206 D N 0.548 120.952 120.400 0.006 0.000 2.398 206 D HA -0.026 4.605 4.640 -0.014 0.000 0.247 206 D C 0.789 177.076 176.300 -0.022 0.000 1.227 206 D CA -0.498 53.498 54.000 -0.005 0.000 0.980 206 D CB 0.565 41.362 40.800 -0.004 0.000 1.106 206 D HN 0.590 nan 8.370 nan 0.000 0.493 207 E N -0.546 119.633 120.200 -0.036 0.000 2.085 207 E HA -0.292 4.050 4.350 -0.014 0.000 0.194 207 E C 1.441 177.985 176.600 -0.093 0.000 0.994 207 E CA 1.365 57.724 56.400 -0.069 0.000 0.801 207 E CB 0.085 29.740 29.700 -0.074 0.000 0.743 207 E HN 0.517 nan 8.360 nan 0.000 0.453 208 E N -0.518 119.641 120.200 -0.067 0.000 2.077 208 E HA -0.136 4.205 4.350 -0.014 0.000 0.193 208 E C 2.044 178.611 176.600 -0.056 0.000 0.989 208 E CA 1.851 58.212 56.400 -0.066 0.000 0.800 208 E CB -0.147 29.527 29.700 -0.043 0.000 0.746 208 E HN 0.203 nan 8.360 nan 0.000 0.452 209 T N 0.720 115.253 114.554 -0.036 0.000 2.857 209 T HA -0.027 4.315 4.350 -0.014 0.000 0.266 209 T C 1.863 176.553 174.700 -0.018 0.000 1.048 209 T CA 0.576 62.663 62.100 -0.021 0.000 1.139 209 T CB -0.169 68.695 68.868 -0.006 0.000 0.874 209 T HN 0.049 nan 8.240 nan 0.000 0.455 210 L N 0.490 121.701 121.223 -0.021 0.000 2.012 210 L HA -0.125 4.207 4.340 -0.014 0.000 0.210 210 L C 2.730 179.589 176.870 -0.018 0.000 1.073 210 L CA 1.045 55.887 54.840 0.004 0.000 0.748 210 L CB -0.536 41.535 42.059 0.019 0.000 0.891 210 L HN 0.257 nan 8.230 nan 0.000 0.431 211 M N -0.861 118.669 119.600 -0.117 0.000 2.159 211 M HA -0.172 4.300 4.480 -0.014 0.000 0.263 211 M C 2.175 178.442 176.300 -0.057 0.000 1.063 211 M CA 1.518 56.728 55.300 -0.151 0.000 1.110 211 M CB -1.047 31.420 32.600 -0.222 0.000 1.374 211 M HN 0.236 nan 8.290 nan 0.000 0.411 212 E N 0.330 120.503 120.200 -0.044 0.000 2.150 212 E HA -0.124 4.218 4.350 -0.014 0.000 0.193 212 E C 1.756 178.342 176.600 -0.025 0.000 0.985 212 E CA 0.983 57.365 56.400 -0.031 0.000 0.814 212 E CB -0.053 29.631 29.700 -0.028 0.000 0.752 212 E HN 0.557 nan 8.360 nan 0.000 0.466 213 K N 0.097 120.493 120.400 -0.007 0.000 2.354 213 K HA 0.071 4.382 4.320 -0.014 0.000 0.194 213 K C 1.008 177.638 176.600 0.050 0.000 1.038 213 K CA -0.019 56.269 56.287 0.002 0.000 1.052 213 K CB 0.586 33.098 32.500 0.020 0.000 0.861 213 K HN -0.104 nan 8.250 nan 0.000 0.535 214 T N 0.983 115.575 114.554 0.063 0.000 2.900 214 T HA 0.017 4.358 4.350 -0.014 0.000 0.307 214 T C 1.063 175.774 174.700 0.018 0.000 1.065 214 T CA 0.195 62.349 62.100 0.089 0.000 1.105 214 T CB 0.880 69.866 68.868 0.197 0.000 0.979 214 T HN 0.307 nan 8.240 nan 0.000 0.544 215 T N 2.446 116.985 114.554 -0.025 0.000 3.085 215 T HA 0.353 4.695 4.350 -0.014 0.000 0.264 215 T C 0.549 175.119 174.700 -0.217 0.000 1.019 215 T CA -0.391 61.629 62.100 -0.134 0.000 0.910 215 T CB -0.235 68.562 68.868 -0.119 0.000 1.059 215 T HN 0.542 nan 8.240 nan 0.000 0.542 216 I N 1.841 122.322 120.570 -0.149 0.000 2.385 216 I HA 0.459 4.620 4.170 -0.014 0.000 0.294 216 I C -0.981 175.077 176.117 -0.098 0.000 0.988 216 I CA -1.541 59.675 61.300 -0.140 0.000 1.265 216 I CB 1.135 39.043 38.000 -0.153 0.000 1.388 216 I HN 0.119 nan 8.210 nan 0.000 0.480 217 Y N 7.113 127.403 120.300 -0.017 0.000 2.316 217 Y HA 0.502 5.046 4.550 -0.010 0.000 0.331 217 Y C 0.176 176.079 175.900 0.006 0.000 1.083 217 Y CA -0.149 57.979 58.100 0.047 0.000 1.206 217 Y CB 0.752 39.271 38.460 0.099 0.000 1.195 217 Y HN 0.420 nan 8.280 nan 0.000 0.497 218 R N 0.953 121.587 120.500 0.223 0.000 2.707 218 R HA 0.282 4.614 4.340 -0.014 0.000 0.272 218 R C 0.176 176.579 176.300 0.171 0.000 1.011 218 R CA -0.781 55.388 56.100 0.116 0.000 0.893 218 R CB 2.058 32.347 30.300 -0.019 0.000 1.233 218 R HN 0.564 nan 8.270 nan 0.000 0.464 219 V N 1.401 121.388 119.914 0.122 0.000 2.490 219 V HA -0.194 3.917 4.120 -0.014 0.000 0.250 219 V C 1.020 177.199 176.094 0.142 0.000 1.061 219 V CA 2.630 65.000 62.300 0.115 0.000 1.064 219 V CB -0.229 31.641 31.823 0.079 0.000 0.670 219 V HN 0.857 nan 8.190 nan 0.000 0.461 220 D N -1.388 119.128 120.400 0.194 0.000 2.328 220 D HA 0.202 4.833 4.640 -0.014 0.000 0.221 220 D C 0.996 177.469 176.300 0.288 0.000 1.072 220 D CA 0.892 55.028 54.000 0.227 0.000 0.850 220 D CB 0.351 41.306 40.800 0.258 0.000 0.922 220 D HN 0.475 nan 8.370 nan 0.000 0.516 221 G N -0.096 108.902 108.800 0.331 0.000 3.054 221 G HA2 0.267 4.218 3.960 -0.014 0.000 0.201 221 G HA3 0.267 4.218 3.960 -0.014 0.000 0.201 221 G C -0.679 174.341 174.900 0.200 0.000 1.694 221 G CA -0.558 44.712 45.100 0.285 0.000 0.742 221 G HN 0.093 nan 8.290 nan 0.000 0.790 222 E N 0.677 121.018 120.200 0.236 0.000 2.133 222 E HA 0.568 4.909 4.350 -0.014 0.000 0.274 222 E C -0.468 176.337 176.600 0.340 0.000 0.930 222 E CA -0.612 55.934 56.400 0.244 0.000 0.770 222 E CB 1.973 31.819 29.700 0.243 0.000 1.104 222 E HN 0.508 nan 8.360 nan 0.000 0.403 223 A N 2.755 125.716 122.820 0.235 0.000 2.363 223 A HA 0.036 4.348 4.320 -0.014 0.000 0.270 223 A C 0.284 177.928 177.584 0.101 0.000 1.121 223 A CA -0.211 51.936 52.037 0.183 0.000 0.800 223 A CB 0.159 19.217 19.000 0.095 0.000 1.052 223 A HN 0.859 nan 8.150 nan 0.000 0.493 224 Y N 3.094 123.257 120.300 -0.227 0.000 2.224 224 Y HA -0.260 4.286 4.550 -0.006 0.000 0.289 224 Y C 2.437 178.130 175.900 -0.345 0.000 1.146 224 Y CA 2.515 60.195 58.100 -0.700 0.000 1.182 224 Y CB -0.132 37.932 38.460 -0.660 0.000 0.983 224 Y HN 0.822 nan 8.280 nan 0.000 0.524 225 R N -0.546 119.809 120.500 -0.242 0.000 2.193 225 R HA -0.124 4.208 4.340 -0.014 0.000 0.229 225 R C 0.994 177.169 176.300 -0.209 0.000 1.110 225 R CA 1.749 57.689 56.100 -0.267 0.000 0.988 225 R CB -0.531 29.697 30.300 -0.120 0.000 0.871 225 R HN 0.251 nan 8.270 nan 0.000 0.458 226 D N 0.683 121.003 120.400 -0.132 0.000 2.348 226 D HA -0.042 4.589 4.640 -0.014 0.000 0.211 226 D C -0.173 176.085 176.300 -0.070 0.000 0.998 226 D CA 0.631 54.589 54.000 -0.070 0.000 0.873 226 D CB -0.061 40.738 40.800 -0.002 0.000 0.925 226 D HN 0.163 nan 8.370 nan 0.000 0.524 227 D N 1.129 121.454 120.400 -0.124 0.000 2.619 227 D HA -0.004 4.628 4.640 -0.014 0.000 0.224 227 D C 1.746 177.938 176.300 -0.180 0.000 1.133 227 D CA -0.190 53.765 54.000 -0.075 0.000 1.017 227 D CB 0.483 41.311 40.800 0.046 0.000 1.077 227 D HN -0.099 nan 8.370 nan 0.000 0.503 228 V N 0.410 120.242 119.914 -0.136 0.000 2.626 228 V HA -0.145 3.967 4.120 -0.014 0.000 0.252 228 V C 1.730 177.746 176.094 -0.130 0.000 1.067 228 V CA 1.158 63.365 62.300 -0.154 0.000 1.081 228 V CB -0.469 31.294 31.823 -0.101 0.000 0.686 228 V HN 0.247 nan 8.190 nan 0.000 0.468 229 E N 1.099 121.249 120.200 -0.084 0.000 2.152 229 E HA -0.008 4.334 4.350 -0.014 0.000 0.192 229 E C 2.400 178.950 176.600 -0.084 0.000 0.983 229 E CA 1.158 57.517 56.400 -0.067 0.000 0.818 229 E CB -0.279 29.400 29.700 -0.034 0.000 0.758 229 E HN 0.720 nan 8.360 nan 0.000 0.467 230 A N 0.935 123.708 122.820 -0.077 0.000 1.898 230 A HA -0.120 4.192 4.320 -0.014 0.000 0.216 230 A C 2.467 179.994 177.584 -0.095 0.000 1.181 230 A CA 0.980 52.983 52.037 -0.057 0.000 0.620 230 A CB -0.560 18.527 19.000 0.146 0.000 0.819 230 A HN 0.101 nan 8.150 nan 0.000 0.442 231 V N 0.198 119.939 119.914 -0.289 0.000 2.407 231 V HA -0.266 3.845 4.120 -0.014 0.000 0.248 231 V C 2.505 178.511 176.094 -0.146 0.000 1.055 231 V CA 2.255 64.350 62.300 -0.342 0.000 1.049 231 V CB -0.731 30.789 31.823 -0.505 0.000 0.662 231 V HN 0.779 nan 8.190 nan 0.000 0.455 232 E N 0.080 120.206 120.200 -0.124 0.000 2.077 232 E HA -0.227 4.115 4.350 -0.014 0.000 0.193 232 E C 2.235 178.805 176.600 -0.050 0.000 0.989 232 E CA 1.515 57.869 56.400 -0.077 0.000 0.800 232 E CB -0.022 29.636 29.700 -0.069 0.000 0.746 232 E HN 0.434 nan 8.360 nan 0.000 0.452 233 I N 0.782 121.317 120.570 -0.059 0.000 2.315 233 I HA -0.225 3.937 4.170 -0.014 0.000 0.248 233 I C 2.477 178.583 176.117 -0.018 0.000 1.117 233 I CA 1.064 62.335 61.300 -0.049 0.000 1.404 233 I CB -0.883 37.062 38.000 -0.090 0.000 1.071 233 I HN 0.339 nan 8.210 nan 0.000 0.419 234 M N 0.710 120.312 119.600 0.003 0.000 2.175 234 M HA -0.194 4.278 4.480 -0.014 0.000 0.264 234 M C 2.208 178.539 176.300 0.052 0.000 1.063 234 M CA 1.759 57.086 55.300 0.046 0.000 1.119 234 M CB -0.430 32.237 32.600 0.112 0.000 1.377 234 M HN 0.177 nan 8.290 nan 0.000 0.415 235 Q N -0.971 118.846 119.800 0.029 0.000 2.167 235 Q HA -0.175 4.156 4.340 -0.014 0.000 0.202 235 Q C 2.223 178.264 176.000 0.068 0.000 0.970 235 Q CA 1.423 57.254 55.803 0.047 0.000 0.855 235 Q CB -0.308 28.433 28.738 0.004 0.000 0.911 235 Q HN 0.562 nan 8.270 nan 0.000 0.438 236 R N 0.966 121.484 120.500 0.029 0.000 2.073 236 R HA -0.154 4.177 4.340 -0.014 0.000 0.234 236 R C 2.062 178.377 176.300 0.026 0.000 1.134 236 R CA 1.271 57.382 56.100 0.019 0.000 0.952 236 R CB -0.221 30.078 30.300 -0.003 0.000 0.850 236 R HN 0.203 nan 8.270 nan 0.000 0.433 237 I N -0.064 120.527 120.570 0.035 0.000 2.163 237 I HA -0.299 3.862 4.170 -0.014 0.000 0.243 237 I C 2.481 178.628 176.117 0.049 0.000 1.085 237 I CA 1.780 63.101 61.300 0.034 0.000 1.347 237 I CB -0.512 37.508 38.000 0.034 0.000 1.044 237 I HN 0.350 nan 8.210 nan 0.000 0.408 238 H N 0.655 119.723 119.070 -0.003 0.000 2.319 238 H HA -0.167 4.380 4.556 -0.015 0.000 0.297 238 H C 2.114 177.442 175.328 -0.001 0.000 1.097 238 H CA 2.222 58.269 56.048 -0.001 0.000 1.285 238 H CB -0.221 29.540 29.762 -0.002 0.000 1.368 238 H HN 0.073 nan 8.280 nan 0.000 0.495 239 V N 0.453 120.337 119.914 -0.049 0.000 2.358 239 V HA -0.213 3.898 4.120 -0.014 0.000 0.246 239 V C 2.696 178.738 176.094 -0.087 0.000 1.047 239 V CA 1.764 64.009 62.300 -0.090 0.000 1.035 239 V CB -0.546 31.275 31.823 -0.003 0.000 0.658 239 V HN 0.404 nan 8.190 nan 0.000 0.452 240 L N -0.756 120.438 121.223 -0.048 0.000 2.156 240 L HA -0.106 4.226 4.340 -0.014 0.000 0.208 240 L C 2.762 179.608 176.870 -0.040 0.000 1.095 240 L CA 1.349 56.171 54.840 -0.031 0.000 0.770 240 L CB -0.542 41.508 42.059 -0.014 0.000 0.914 240 L HN 0.228 nan 8.230 nan 0.000 0.439 241 R N -0.462 120.002 120.500 -0.061 0.000 2.081 241 R HA -0.110 4.221 4.340 -0.014 0.000 0.235 241 R C 2.541 178.794 176.300 -0.078 0.000 1.131 241 R CA 1.583 57.647 56.100 -0.059 0.000 0.960 241 R CB -0.266 29.999 30.300 -0.059 0.000 0.856 241 R HN 0.258 nan 8.270 nan 0.000 0.436 242 S N 1.006 116.612 115.700 -0.157 0.000 2.356 242 S HA -0.184 4.278 4.470 -0.014 0.000 0.223 242 S C 1.887 176.466 174.600 -0.035 0.000 1.032 242 S CA 1.227 59.340 58.200 -0.145 0.000 1.005 242 S CB -0.158 62.888 63.200 -0.257 0.000 0.867 242 S HN 0.375 nan 8.310 nan 0.000 0.449 243 Q N 0.377 120.164 119.800 -0.021 0.000 2.119 243 Q HA -0.038 4.293 4.340 -0.014 0.000 0.201 243 Q C 2.505 178.556 176.000 0.087 0.000 0.972 243 Q CA 1.238 57.074 55.803 0.055 0.000 0.847 243 Q CB -0.497 28.260 28.738 0.033 0.000 0.903 243 Q HN 0.631 nan 8.270 nan 0.000 0.433 244 G N 0.364 109.184 108.800 0.034 0.000 2.422 244 G HA2 -0.201 3.751 3.960 -0.014 0.000 0.218 244 G HA3 -0.201 3.751 3.960 -0.014 0.000 0.218 244 G C 1.335 176.253 174.900 0.032 0.000 1.146 244 G CA 0.724 45.839 45.100 0.024 0.000 0.769 244 G HN 0.471 nan 8.290 nan 0.000 0.547 245 G N 0.025 108.851 108.800 0.045 0.000 2.443 245 G HA2 -0.115 3.837 3.960 -0.014 0.000 0.219 245 G HA3 -0.115 3.837 3.960 -0.014 0.000 0.219 245 G C 1.498 176.461 174.900 0.105 0.000 1.131 245 G CA 0.838 45.971 45.100 0.054 0.000 0.775 245 G HN 0.351 nan 8.290 nan 0.000 0.547 246 F N 2.456 122.390 119.950 -0.027 0.000 2.104 246 F HA 0.185 4.704 4.527 -0.013 0.000 0.288 246 F C 0.730 176.520 175.800 -0.017 0.000 1.107 246 F CA 0.879 58.866 58.000 -0.021 0.000 1.208 246 F CB -0.057 38.928 39.000 -0.024 0.000 1.033 246 F HN 0.329 nan 8.300 nan 0.000 0.478 247 N N -0.521 118.106 118.700 -0.123 0.000 2.416 247 N HA 0.433 5.165 4.740 -0.014 0.000 0.276 247 N C -1.564 173.913 175.510 -0.055 0.000 1.261 247 N CA -0.762 52.172 53.050 -0.193 0.000 0.790 247 N CB 1.176 39.492 38.487 -0.284 0.000 1.554 247 N HN 0.132 nan 8.380 nan 0.000 0.481 248 L N 0.000 121.187 121.223 -0.060 0.000 2.949 248 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 248 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 248 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502