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 2grm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKIGSVLKQ IRQELNYHQI DLYSGIMSKS VYIKVEADSR PISVEELSKF DATA SEQUENCE SERLGVNFFE ILNRAGMNTK SVNETGKEKL LISKIFTNPD LFDKNFQRIE DATA SEQUENCE PKRLTSLQYF SIYLGYISIA HHYNIEVPTF NKTITSDLKH LYDKRTTFFG DATA SEQUENCE IDYEIVSNLL NVLPYEEVSS IIKPMYPIVD SFGKDYDLTI QTVLKNALTI DATA SEQUENCE SIMNRNLKEA QYYINQFEHL KTIKNISING CYDLEINYLK QIYQFLTDKN DATA SEQUENCE IDSYLNAVNI INIFKIIGKE DIHRSLVEEL TKISAKEKFT PPKEVTMYYE DATA SEQUENCE NYVAIENNPI PEIKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.018 176.300 -0.469 0.000 1.140 1 M CA 0.000 55.073 55.300 -0.378 0.000 0.988 1 M CB 0.000 32.253 32.600 -0.578 0.000 1.302 2 F N 2.496 122.435 119.950 -0.018 0.000 2.449 2 F HA 0.459 4.985 4.527 -0.001 0.000 0.342 2 F C 0.084 175.865 175.800 -0.032 0.000 1.127 2 F CA -0.795 57.191 58.000 -0.024 0.000 0.975 2 F CB 1.315 40.299 39.000 -0.027 0.000 1.146 2 F HN -0.187 nan 8.300 nan 0.000 0.444 3 K N 4.139 124.631 120.400 0.153 0.000 2.686 3 K HA 0.180 4.499 4.320 -0.001 0.000 0.244 3 K C 1.209 177.832 176.600 0.037 0.000 1.262 3 K CA 0.276 56.600 56.287 0.061 0.000 1.199 3 K CB -0.808 31.714 32.500 0.036 0.000 1.428 3 K HN 0.662 nan 8.250 nan 0.000 0.247 4 I N -0.356 120.239 120.570 0.041 0.000 2.202 4 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 4 I C 2.249 178.338 176.117 -0.047 0.000 1.091 4 I CA 1.449 62.742 61.300 -0.011 0.000 1.368 4 I CB -0.340 37.657 38.000 -0.006 0.000 1.058 4 I HN 0.614 nan 8.210 nan 0.000 0.410 5 G N -0.012 108.753 108.800 -0.058 0.000 2.476 5 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.218 5 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.218 5 G C 1.769 176.612 174.900 -0.095 0.000 1.164 5 G CA 1.184 46.214 45.100 -0.116 0.000 0.768 5 G HN 0.410 nan 8.290 nan 0.000 0.560 6 S N -0.196 115.471 115.700 -0.055 0.000 2.365 6 S HA -0.173 4.297 4.470 -0.001 0.000 0.225 6 S C 2.493 177.070 174.600 -0.039 0.000 1.039 6 S CA 2.002 60.179 58.200 -0.038 0.000 1.033 6 S CB -0.401 62.788 63.200 -0.018 0.000 0.887 6 S HN 0.159 nan 8.310 nan 0.000 0.447 7 V N 2.450 122.339 119.914 -0.042 0.000 2.295 7 V HA -0.119 4.000 4.120 -0.001 0.000 0.246 7 V C 2.568 178.630 176.094 -0.053 0.000 1.049 7 V CA 1.449 63.722 62.300 -0.044 0.000 1.024 7 V CB -0.781 31.010 31.823 -0.053 0.000 0.648 7 V HN 0.423 nan 8.190 nan 0.000 0.447 8 L N 0.228 121.406 121.223 -0.074 0.000 1.990 8 L HA -0.248 4.091 4.340 -0.001 0.000 0.213 8 L C 2.435 179.272 176.870 -0.055 0.000 1.072 8 L CA 2.323 57.111 54.840 -0.087 0.000 0.755 8 L CB -1.415 40.542 42.059 -0.170 0.000 0.889 8 L HN 0.425 nan 8.230 nan 0.000 0.432 9 K N -0.750 119.621 120.400 -0.048 0.000 2.009 9 K HA -0.241 4.079 4.320 -0.001 0.000 0.210 9 K C 2.194 178.793 176.600 -0.001 0.000 1.049 9 K CA 1.504 57.788 56.287 -0.004 0.000 0.929 9 K CB -0.145 32.351 32.500 -0.006 0.000 0.714 9 K HN 0.213 nan 8.250 nan 0.000 0.440 10 Q N 0.964 120.757 119.800 -0.012 0.000 2.062 10 Q HA -0.218 4.121 4.340 -0.001 0.000 0.209 10 Q C 2.066 178.062 176.000 -0.007 0.000 0.996 10 Q CA 2.216 58.014 55.803 -0.007 0.000 0.859 10 Q CB -0.275 28.455 28.738 -0.012 0.000 0.920 10 Q HN 0.490 nan 8.270 nan 0.000 0.415 11 I N 0.028 120.586 120.570 -0.020 0.000 2.252 11 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 11 I C 2.832 178.935 176.117 -0.023 0.000 1.102 11 I CA 1.199 62.483 61.300 -0.026 0.000 1.385 11 I CB -0.436 37.536 38.000 -0.046 0.000 1.064 11 I HN 0.207 nan 8.210 nan 0.000 0.414 12 R N 1.145 121.630 120.500 -0.026 0.000 2.080 12 R HA -0.224 4.115 4.340 -0.001 0.000 0.236 12 R C 2.316 178.646 176.300 0.049 0.000 1.137 12 R CA 1.839 57.936 56.100 -0.004 0.000 0.943 12 R CB -0.177 30.134 30.300 0.018 0.000 0.846 12 R HN 0.425 nan 8.270 nan 0.000 0.431 13 Q N -0.332 119.486 119.800 0.030 0.000 2.119 13 Q HA -0.152 4.187 4.340 -0.001 0.000 0.201 13 Q C 2.024 178.037 176.000 0.021 0.000 0.972 13 Q CA 1.007 56.822 55.803 0.022 0.000 0.847 13 Q CB -0.016 28.735 28.738 0.021 0.000 0.903 13 Q HN 0.360 nan 8.270 nan 0.000 0.433 14 E N 0.627 120.842 120.200 0.025 0.000 2.106 14 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 14 E C 1.590 178.217 176.600 0.045 0.000 0.984 14 E CA 0.704 57.118 56.400 0.025 0.000 0.806 14 E CB 0.182 29.893 29.700 0.018 0.000 0.750 14 E HN 0.197 nan 8.360 nan 0.000 0.458 15 L N 1.538 122.813 121.223 0.087 0.000 2.610 15 L HA 0.022 4.361 4.340 -0.001 0.000 0.232 15 L C 0.424 177.401 176.870 0.179 0.000 1.149 15 L CA 0.677 55.624 54.840 0.178 0.000 0.872 15 L CB -0.641 41.578 42.059 0.265 0.000 0.992 15 L HN 0.121 nan 8.230 nan 0.000 0.447 16 N N -2.194 116.549 118.700 0.071 0.000 2.850 16 N HA -0.266 4.473 4.740 -0.001 0.000 0.249 16 N C -0.327 175.064 175.510 -0.197 0.000 1.060 16 N CA 0.606 53.609 53.050 -0.078 0.000 0.825 16 N CB -1.444 36.975 38.487 -0.113 0.000 1.132 16 N HN 0.253 nan 8.380 nan 0.000 0.564 17 Y N 0.701 120.883 120.300 -0.197 0.000 2.301 17 Y HA 0.277 4.826 4.550 -0.001 0.000 0.328 17 Y C 1.551 177.287 175.900 -0.274 0.000 1.242 17 Y CA 0.178 58.159 58.100 -0.199 0.000 1.323 17 Y CB 0.567 38.977 38.460 -0.084 0.000 1.266 17 Y HN 0.035 nan 8.280 nan 0.000 0.527 18 H N 1.570 120.703 119.070 0.105 0.000 2.479 18 H HA 0.158 4.713 4.556 -0.001 0.000 0.335 18 H C 0.614 175.947 175.328 0.009 0.000 1.142 18 H CA -0.370 55.705 56.048 0.045 0.000 1.234 18 H CB 1.589 31.355 29.762 0.006 0.000 1.503 18 H HN 0.786 nan 8.280 nan 0.000 0.510 19 Q N 1.113 121.001 119.800 0.146 0.000 2.156 19 Q HA -0.212 4.127 4.340 -0.001 0.000 0.211 19 Q C 1.856 177.771 176.000 -0.141 0.000 0.995 19 Q CA 1.814 57.618 55.803 0.002 0.000 0.877 19 Q CB -0.094 28.723 28.738 0.133 0.000 0.920 19 Q HN 0.499 nan 8.270 nan 0.000 0.416 20 I N 1.649 122.151 120.570 -0.113 0.000 2.248 20 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 20 I C 1.361 177.180 176.117 -0.497 0.000 1.107 20 I CA 1.648 62.596 61.300 -0.587 0.000 1.373 20 I CB -0.265 37.601 38.000 -0.224 0.000 1.055 20 I HN 0.147 nan 8.210 nan 0.000 0.418 21 D N -0.203 120.095 120.400 -0.171 0.000 2.309 21 D HA -0.111 4.529 4.640 -0.001 0.000 0.212 21 D C 1.924 178.193 176.300 -0.051 0.000 0.968 21 D CA 0.832 54.812 54.000 -0.033 0.000 0.882 21 D CB 0.279 41.193 40.800 0.191 0.000 0.918 21 D HN 0.318 nan 8.370 nan 0.000 0.503 22 L N -0.387 120.731 121.223 -0.175 0.000 2.379 22 L HA -0.032 4.307 4.340 -0.001 0.000 0.190 22 L C 2.416 179.343 176.870 0.094 0.000 1.111 22 L CA 0.803 55.622 54.840 -0.035 0.000 0.820 22 L CB -1.675 40.274 42.059 -0.182 0.000 1.046 22 L HN 0.108 nan 8.230 nan 0.000 0.485 23 Y N 0.745 120.949 120.300 -0.160 0.000 2.439 23 Y HA 0.045 4.594 4.550 -0.001 0.000 0.292 23 Y C 1.622 177.572 175.900 0.083 0.000 1.130 23 Y CA -0.063 58.089 58.100 0.086 0.000 1.254 23 Y CB -1.280 37.148 38.460 -0.052 0.000 1.000 23 Y HN 0.177 nan 8.280 nan 0.000 0.554 24 S N 0.821 116.192 115.700 -0.549 0.000 2.571 24 S HA 0.389 4.859 4.470 -0.001 0.000 0.297 24 S C 1.240 175.805 174.600 -0.059 0.000 1.234 24 S CA 0.106 58.132 58.200 -0.290 0.000 1.120 24 S CB 0.014 62.996 63.200 -0.363 0.000 0.923 24 S HN 1.307 nan 8.310 nan 0.000 0.504 25 G N 3.253 112.066 108.800 0.023 0.000 2.279 25 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.223 25 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.223 25 G C 0.525 175.455 174.900 0.050 0.000 1.015 25 G CA 0.267 45.384 45.100 0.028 0.000 0.621 25 G HN 0.618 nan 8.290 nan 0.000 0.506 26 I N 0.730 121.356 120.570 0.094 0.000 2.900 26 I HA 0.421 4.591 4.170 -0.001 0.000 0.251 26 I C 1.609 177.816 176.117 0.151 0.000 1.102 26 I CA 2.048 63.402 61.300 0.091 0.000 1.457 26 I CB -0.939 37.110 38.000 0.082 0.000 1.285 26 I HN 0.592 nan 8.210 nan 0.000 0.459 27 M N -0.692 119.071 119.600 0.273 0.000 3.079 27 M HA 0.497 4.976 4.480 -0.001 0.000 0.277 27 M C -0.368 176.110 176.300 0.298 0.000 1.317 27 M CA -0.856 54.601 55.300 0.262 0.000 0.793 27 M CB 1.988 34.765 32.600 0.295 0.000 1.690 27 M HN -0.038 nan 8.290 nan 0.000 0.451 28 S N -0.183 115.619 115.700 0.170 0.000 2.565 28 S HA 0.280 4.749 4.470 -0.001 0.000 0.274 28 S C 0.536 175.034 174.600 -0.171 0.000 1.309 28 S CA -0.567 57.670 58.200 0.061 0.000 1.043 28 S CB 1.554 64.772 63.200 0.029 0.000 0.939 28 S HN 0.918 nan 8.310 nan 0.000 0.504 29 K N 1.767 121.839 120.400 -0.547 0.000 2.160 29 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 29 K C 2.095 178.464 176.600 -0.384 0.000 1.047 29 K CA 1.833 57.487 56.287 -1.055 0.000 0.930 29 K CB -0.471 31.511 32.500 -0.865 0.000 0.720 29 K HN 0.819 nan 8.250 nan 0.000 0.450 30 S N -0.290 115.298 115.700 -0.187 0.000 2.357 30 S HA -0.103 4.367 4.470 -0.001 0.000 0.221 30 S C 2.016 176.592 174.600 -0.041 0.000 1.031 30 S CA 1.007 59.157 58.200 -0.084 0.000 0.982 30 S CB -0.465 62.705 63.200 -0.050 0.000 0.853 30 S HN 0.169 nan 8.310 nan 0.000 0.458 31 V N 0.688 120.593 119.914 -0.016 0.000 2.515 31 V HA -0.076 4.044 4.120 -0.001 0.000 0.250 31 V C 2.135 178.251 176.094 0.037 0.000 1.058 31 V CA 1.877 64.188 62.300 0.019 0.000 1.064 31 V CB -0.832 31.020 31.823 0.049 0.000 0.675 31 V HN 0.658 nan 8.190 nan 0.000 0.461 32 Y N 0.797 121.060 120.300 -0.062 0.000 2.181 32 Y HA -0.181 4.368 4.550 -0.001 0.000 0.288 32 Y C 2.128 177.984 175.900 -0.073 0.000 1.146 32 Y CA 2.230 60.309 58.100 -0.036 0.000 1.164 32 Y CB -0.212 38.221 38.460 -0.046 0.000 0.982 32 Y HN 0.295 nan 8.280 nan 0.000 0.515 33 I N 0.213 120.829 120.570 0.077 0.000 2.567 33 I HA -0.295 3.874 4.170 -0.001 0.000 0.257 33 I C 2.007 178.083 176.117 -0.068 0.000 1.184 33 I CA 1.432 62.744 61.300 0.020 0.000 1.451 33 I CB -0.361 37.652 38.000 0.022 0.000 1.089 33 I HN 0.231 nan 8.210 nan 0.000 0.441 34 K N 0.190 120.549 120.400 -0.068 0.000 2.167 34 K HA -0.042 4.277 4.320 -0.001 0.000 0.203 34 K C 2.062 178.601 176.600 -0.101 0.000 1.052 34 K CA 0.818 57.066 56.287 -0.064 0.000 0.956 34 K CB -0.014 32.465 32.500 -0.035 0.000 0.735 34 K HN 0.112 nan 8.250 nan 0.000 0.451 35 V N 1.570 121.382 119.914 -0.171 0.000 2.255 35 V HA -0.200 3.920 4.120 -0.001 0.000 0.243 35 V C 2.064 177.997 176.094 -0.268 0.000 1.038 35 V CA 1.662 63.836 62.300 -0.209 0.000 1.008 35 V CB -0.283 31.373 31.823 -0.278 0.000 0.645 35 V HN 0.336 nan 8.190 nan 0.000 0.449 36 E N -0.183 119.752 120.200 -0.441 0.000 2.455 36 E HA -0.154 4.196 4.350 -0.001 0.000 0.202 36 E C 1.709 178.215 176.600 -0.156 0.000 1.045 36 E CA 0.840 57.038 56.400 -0.336 0.000 0.872 36 E CB -0.063 29.425 29.700 -0.353 0.000 0.792 36 E HN 0.595 nan 8.360 nan 0.000 0.542 37 A N 0.310 123.055 122.820 -0.124 0.000 2.390 37 A HA 0.063 4.382 4.320 -0.001 0.000 0.232 37 A C 0.116 177.667 177.584 -0.056 0.000 1.233 37 A CA 0.197 52.193 52.037 -0.069 0.000 0.907 37 A CB 0.511 19.480 19.000 -0.052 0.000 0.967 37 A HN 0.279 nan 8.150 nan 0.000 0.512 38 D N -0.090 120.270 120.400 -0.066 0.000 2.746 38 D HA -0.150 4.489 4.640 -0.001 0.000 0.236 38 D C 1.030 177.309 176.300 -0.036 0.000 1.129 38 D CA 1.258 55.232 54.000 -0.044 0.000 0.691 38 D CB -1.446 39.335 40.800 -0.030 0.000 1.077 38 D HN 0.690 nan 8.370 nan 0.000 0.432 39 S N -1.649 114.027 115.700 -0.039 0.000 2.613 39 S HA 0.101 4.571 4.470 -0.001 0.000 0.235 39 S C 0.863 175.448 174.600 -0.025 0.000 1.073 39 S CA -0.298 57.884 58.200 -0.030 0.000 0.899 39 S CB 1.452 64.634 63.200 -0.029 0.000 0.818 39 S HN 0.226 nan 8.310 nan 0.000 0.484 40 R N 2.081 122.564 120.500 -0.029 0.000 2.514 40 R HA 0.560 4.900 4.340 -0.001 0.000 0.301 40 R C -3.088 173.207 176.300 -0.009 0.000 0.962 40 R CA -2.166 53.924 56.100 -0.017 0.000 0.882 40 R CB 1.098 31.389 30.300 -0.015 0.000 1.143 40 R HN 0.165 nan 8.270 nan 0.000 0.452 41 P HA 0.086 nan 4.420 nan 0.000 0.269 41 P C -0.796 176.523 177.300 0.031 0.000 1.215 41 P CA -0.065 63.044 63.100 0.016 0.000 0.780 41 P CB 0.611 32.321 31.700 0.017 0.000 0.898 42 I N 0.481 121.079 120.570 0.046 0.000 2.465 42 I HA 0.363 4.533 4.170 -0.001 0.000 0.291 42 I C -0.141 176.015 176.117 0.065 0.000 1.014 42 I CA -0.711 60.633 61.300 0.072 0.000 1.093 42 I CB 1.626 39.688 38.000 0.102 0.000 1.267 42 I HN 0.392 nan 8.210 nan 0.000 0.431 43 S N 5.548 121.280 115.700 0.054 0.000 2.617 43 S HA 0.162 4.631 4.470 -0.001 0.000 0.269 43 S C 1.292 175.925 174.600 0.055 0.000 1.292 43 S CA -0.168 58.057 58.200 0.041 0.000 1.010 43 S CB 1.730 64.940 63.200 0.016 0.000 0.944 43 S HN 0.833 nan 8.310 nan 0.000 0.536 44 V N -0.345 119.609 119.914 0.068 0.000 2.490 44 V HA -0.101 4.018 4.120 -0.001 0.000 0.250 44 V C 2.243 178.373 176.094 0.061 0.000 1.061 44 V CA 2.389 64.765 62.300 0.126 0.000 1.064 44 V CB -1.267 30.618 31.823 0.103 0.000 0.670 44 V HN 0.955 nan 8.190 nan 0.000 0.461 45 E N 1.163 121.354 120.200 -0.014 0.000 2.031 45 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 45 E C 2.122 178.655 176.600 -0.112 0.000 0.994 45 E CA 2.181 58.540 56.400 -0.069 0.000 0.800 45 E CB -0.465 29.197 29.700 -0.064 0.000 0.752 45 E HN 0.812 nan 8.360 nan 0.000 0.447 46 E N -0.173 119.951 120.200 -0.126 0.000 2.023 46 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 46 E C 2.118 178.480 176.600 -0.398 0.000 1.003 46 E CA 1.249 57.456 56.400 -0.321 0.000 0.809 46 E CB -0.343 29.254 29.700 -0.171 0.000 0.755 46 E HN 0.175 nan 8.360 nan 0.000 0.449 47 L N 1.169 122.378 121.223 -0.023 0.000 2.081 47 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 47 L C 2.411 179.411 176.870 0.217 0.000 1.080 47 L CA 1.893 56.838 54.840 0.175 0.000 0.754 47 L CB -0.751 41.416 42.059 0.180 0.000 0.893 47 L HN 0.020 nan 8.230 nan 0.000 0.433 48 S N -0.938 114.873 115.700 0.185 0.000 2.370 48 S HA -0.253 4.216 4.470 -0.001 0.000 0.226 48 S C 2.062 176.668 174.600 0.010 0.000 1.033 48 S CA 1.812 60.059 58.200 0.078 0.000 1.011 48 S CB -0.174 62.932 63.200 -0.157 0.000 0.852 48 S HN 0.586 nan 8.310 nan 0.000 0.457 49 K N -0.409 119.924 120.400 -0.112 0.000 2.062 49 K HA 0.011 4.331 4.320 -0.001 0.000 0.205 49 K C 1.776 178.363 176.600 -0.022 0.000 1.051 49 K CA 1.336 57.545 56.287 -0.128 0.000 0.941 49 K CB -0.328 32.023 32.500 -0.248 0.000 0.719 49 K HN 0.353 nan 8.250 nan 0.000 0.440 50 F N 1.242 121.233 119.950 0.070 0.000 2.216 50 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 50 F C 2.750 178.560 175.800 0.016 0.000 1.085 50 F CA 0.907 58.941 58.000 0.058 0.000 1.326 50 F CB -1.069 37.983 39.000 0.087 0.000 1.027 50 F HN 0.003 nan 8.300 nan 0.000 0.497 51 S N -0.382 115.448 115.700 0.217 0.000 2.368 51 S HA -0.249 4.221 4.470 -0.001 0.000 0.225 51 S C 2.147 176.797 174.600 0.082 0.000 1.030 51 S CA 1.638 59.921 58.200 0.139 0.000 0.999 51 S CB -0.353 62.978 63.200 0.219 0.000 0.844 51 S HN 0.527 nan 8.310 nan 0.000 0.459 52 E N 0.030 120.273 120.200 0.073 0.000 2.150 52 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 52 E C 2.359 178.976 176.600 0.028 0.000 0.985 52 E CA 0.681 57.106 56.400 0.041 0.000 0.814 52 E CB 0.003 29.717 29.700 0.023 0.000 0.752 52 E HN 0.483 nan 8.360 nan 0.000 0.466 53 R N -0.120 120.403 120.500 0.038 0.000 2.090 53 R HA -0.019 4.321 4.340 -0.001 0.000 0.228 53 R C 2.461 178.662 176.300 -0.164 0.000 1.110 53 R CA 0.826 56.929 56.100 0.005 0.000 0.973 53 R CB -0.109 30.231 30.300 0.066 0.000 0.869 53 R HN 0.240 nan 8.270 nan 0.000 0.440 54 L N -0.665 120.445 121.223 -0.188 0.000 2.156 54 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 54 L C 1.367 178.106 176.870 -0.218 0.000 1.095 54 L CA 1.060 55.684 54.840 -0.359 0.000 0.770 54 L CB -0.208 41.734 42.059 -0.194 0.000 0.914 54 L HN 0.532 nan 8.230 nan 0.000 0.439 55 G N -0.204 108.552 108.800 -0.074 0.000 2.141 55 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.242 55 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.242 55 G C 0.006 174.909 174.900 0.005 0.000 0.982 55 G CA 0.067 45.162 45.100 -0.008 0.000 0.662 55 G HN 0.127 nan 8.290 nan 0.000 0.527 56 V N 1.058 120.971 119.914 -0.003 0.000 2.581 56 V HA 0.469 4.588 4.120 -0.001 0.000 0.303 56 V C 0.824 176.944 176.094 0.043 0.000 1.041 56 V CA -1.215 61.093 62.300 0.013 0.000 0.907 56 V CB 1.817 33.633 31.823 -0.011 0.000 0.994 56 V HN 0.429 nan 8.190 nan 0.000 0.442 57 N N 2.125 120.864 118.700 0.065 0.000 2.357 57 N HA -0.096 4.643 4.740 -0.001 0.000 0.257 57 N C 0.855 176.436 175.510 0.118 0.000 1.250 57 N CA 0.385 53.508 53.050 0.122 0.000 0.862 57 N CB 0.417 38.988 38.487 0.141 0.000 1.066 57 N HN 0.694 nan 8.380 nan 0.000 0.468 58 F N 5.120 125.062 119.950 -0.012 0.000 2.043 58 F HA -0.211 4.316 4.527 -0.001 0.000 0.297 58 F C 1.441 177.136 175.800 -0.175 0.000 1.121 58 F CA 1.674 59.584 58.000 -0.150 0.000 1.199 58 F CB -0.390 38.419 39.000 -0.319 0.000 0.968 58 F HN 0.566 nan 8.300 nan 0.000 0.478 59 F N 0.748 120.773 119.950 0.126 0.000 2.216 59 F HA -0.139 4.387 4.527 -0.001 0.000 0.300 59 F C 2.553 178.301 175.800 -0.086 0.000 1.085 59 F CA 1.652 59.654 58.000 0.003 0.000 1.326 59 F CB -0.913 38.154 39.000 0.111 0.000 1.027 59 F HN 0.156 nan 8.300 nan 0.000 0.497 60 E N 0.879 121.148 120.200 0.115 0.000 2.072 60 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 60 E C 2.261 178.830 176.600 -0.053 0.000 0.985 60 E CA 1.203 57.623 56.400 0.034 0.000 0.801 60 E CB -0.185 29.538 29.700 0.040 0.000 0.750 60 E HN 0.411 nan 8.360 nan 0.000 0.452 61 I N 1.046 121.546 120.570 -0.117 0.000 2.127 61 I HA -0.327 3.843 4.170 -0.001 0.000 0.241 61 I C 2.507 178.494 176.117 -0.217 0.000 1.075 61 I CA 1.021 62.221 61.300 -0.167 0.000 1.334 61 I CB -0.335 37.535 38.000 -0.215 0.000 1.040 61 I HN 0.225 nan 8.210 nan 0.000 0.405 62 L N 0.380 121.404 121.223 -0.332 0.000 1.990 62 L HA -0.281 4.059 4.340 -0.001 0.000 0.213 62 L C 2.289 179.021 176.870 -0.231 0.000 1.072 62 L CA 1.873 56.515 54.840 -0.330 0.000 0.755 62 L CB -0.886 40.954 42.059 -0.365 0.000 0.889 62 L HN 0.314 nan 8.230 nan 0.000 0.432 63 N N 0.013 118.632 118.700 -0.135 0.000 2.043 63 N HA -0.180 4.559 4.740 -0.001 0.000 0.193 63 N C 1.841 177.297 175.510 -0.089 0.000 1.037 63 N CA 1.332 54.326 53.050 -0.093 0.000 0.851 63 N CB -0.172 38.297 38.487 -0.030 0.000 1.027 63 N HN 0.178 nan 8.380 nan 0.000 0.422 64 R N 0.051 120.506 120.500 -0.075 0.000 2.152 64 R HA 0.021 4.361 4.340 -0.001 0.000 0.232 64 R C 1.815 178.081 176.300 -0.056 0.000 1.117 64 R CA 1.055 57.123 56.100 -0.054 0.000 0.981 64 R CB -0.212 30.060 30.300 -0.047 0.000 0.870 64 R HN 0.218 nan 8.270 nan 0.000 0.451 65 A N -0.255 122.508 122.820 -0.094 0.000 2.168 65 A HA 0.128 4.447 4.320 -0.001 0.000 0.215 65 A C 1.539 179.108 177.584 -0.026 0.000 1.152 65 A CA 1.211 53.207 52.037 -0.069 0.000 0.716 65 A CB 0.014 18.943 19.000 -0.118 0.000 0.794 65 A HN 0.471 nan 8.150 nan 0.000 0.465 66 G N -2.262 106.492 108.800 -0.078 0.000 2.260 66 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.179 66 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.179 66 G C 0.622 175.451 174.900 -0.118 0.000 1.002 66 G CA 0.163 45.262 45.100 -0.002 0.000 0.677 66 G HN 0.286 nan 8.290 nan 0.000 0.486 67 M N 1.920 121.295 119.600 -0.375 0.000 2.581 67 M HA 0.167 4.647 4.480 -0.001 0.000 0.224 67 M C 1.595 177.802 176.300 -0.154 0.000 1.171 67 M CA 0.504 55.562 55.300 -0.404 0.000 0.993 67 M CB -0.127 32.108 32.600 -0.609 0.000 1.685 67 M HN 0.384 nan 8.290 nan 0.000 0.479 68 N N 0.196 118.841 118.700 -0.091 0.000 2.322 68 N HA 0.001 4.741 4.740 -0.001 0.000 0.216 68 N C -0.404 175.100 175.510 -0.011 0.000 1.144 68 N CA 0.257 53.284 53.050 -0.039 0.000 0.830 68 N CB 0.366 38.835 38.487 -0.031 0.000 1.034 68 N HN 0.054 nan 8.380 nan 0.000 0.484 69 T N -0.140 114.414 114.554 -0.000 0.000 3.483 69 T HA 0.132 4.482 4.350 -0.001 0.000 0.329 69 T C -0.934 173.790 174.700 0.040 0.000 1.014 69 T CA -0.673 61.441 62.100 0.022 0.000 1.056 69 T CB 0.678 69.566 68.868 0.032 0.000 1.090 69 T HN -0.114 nan 8.240 nan 0.000 0.460 70 K N 3.207 123.629 120.400 0.037 0.000 3.000 70 K HA 0.200 4.520 4.320 -0.001 0.000 0.265 70 K C 0.803 177.433 176.600 0.049 0.000 1.260 70 K CA 0.006 56.321 56.287 0.046 0.000 1.209 70 K CB -0.081 32.443 32.500 0.040 0.000 1.484 70 K HN 0.516 nan 8.250 nan 0.000 0.283 71 S N -0.333 115.405 115.700 0.062 0.000 2.960 71 S HA -0.002 4.468 4.470 -0.001 0.000 0.256 71 S C 1.187 175.834 174.600 0.078 0.000 1.017 71 S CA 0.018 58.254 58.200 0.059 0.000 1.144 71 S CB 0.087 63.316 63.200 0.050 0.000 1.109 71 S HN 0.182 nan 8.310 nan 0.000 0.638 72 V N 0.868 120.850 119.914 0.114 0.000 2.591 72 V HA 0.248 4.367 4.120 -0.001 0.000 0.249 72 V C 0.386 176.537 176.094 0.096 0.000 1.053 72 V CA 1.181 63.579 62.300 0.163 0.000 1.068 72 V CB -1.142 30.882 31.823 0.336 0.000 0.689 72 V HN 0.678 nan 8.190 nan 0.000 0.462 73 N N -1.150 117.597 118.700 0.079 0.000 2.577 73 N HA 0.360 5.099 4.740 -0.001 0.000 0.285 73 N C 0.534 176.064 175.510 0.033 0.000 1.309 73 N CA -0.255 52.825 53.050 0.049 0.000 0.798 73 N CB 1.250 39.768 38.487 0.052 0.000 1.463 73 N HN 0.055 nan 8.380 nan 0.000 0.518 74 E N 0.090 120.309 120.200 0.031 0.000 2.037 74 E HA -0.319 4.031 4.350 -0.001 0.000 0.214 74 E C 1.363 177.955 176.600 -0.014 0.000 1.041 74 E CA 3.507 59.928 56.400 0.035 0.000 0.872 74 E CB -1.138 28.610 29.700 0.080 0.000 0.785 74 E HN 0.806 nan 8.360 nan 0.000 0.476 75 T N -2.241 112.247 114.554 -0.110 0.000 2.751 75 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 75 T C 1.994 176.652 174.700 -0.070 0.000 1.045 75 T CA 1.842 63.816 62.100 -0.209 0.000 1.142 75 T CB -1.480 67.231 68.868 -0.262 0.000 0.851 75 T HN 0.344 nan 8.240 nan 0.000 0.474 76 G N 2.054 110.844 108.800 -0.017 0.000 2.459 76 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 76 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 76 G C 1.653 176.568 174.900 0.026 0.000 1.183 76 G CA 0.910 46.020 45.100 0.015 0.000 0.776 76 G HN 0.590 nan 8.290 nan 0.000 0.552 77 K N 0.352 120.772 120.400 0.032 0.000 2.063 77 K HA -0.090 4.229 4.320 -0.001 0.000 0.208 77 K C 2.392 179.027 176.600 0.059 0.000 1.048 77 K CA 1.293 57.607 56.287 0.045 0.000 0.928 77 K CB -0.145 32.385 32.500 0.049 0.000 0.713 77 K HN 0.219 nan 8.250 nan 0.000 0.442 78 E N 1.235 121.473 120.200 0.063 0.000 2.118 78 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 78 E C 1.820 178.485 176.600 0.107 0.000 0.992 78 E CA 1.277 57.743 56.400 0.111 0.000 0.804 78 E CB -0.029 29.738 29.700 0.112 0.000 0.741 78 E HN 0.351 nan 8.360 nan 0.000 0.458 79 K N 0.329 120.767 120.400 0.063 0.000 2.155 79 K HA 0.018 4.337 4.320 -0.001 0.000 0.203 79 K C 2.347 178.972 176.600 0.041 0.000 1.052 79 K CA 0.456 56.776 56.287 0.055 0.000 0.948 79 K CB -0.043 32.482 32.500 0.041 0.000 0.728 79 K HN 0.068 nan 8.250 nan 0.000 0.448 80 L N 0.763 122.010 121.223 0.040 0.000 2.141 80 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 80 L C 2.271 179.161 176.870 0.033 0.000 1.094 80 L CA 0.343 55.201 54.840 0.031 0.000 0.763 80 L CB -0.292 41.786 42.059 0.032 0.000 0.908 80 L HN 0.158 nan 8.230 nan 0.000 0.437 81 L N -0.147 121.103 121.223 0.046 0.000 2.141 81 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 81 L C 2.350 179.223 176.870 0.005 0.000 1.094 81 L CA 1.549 56.417 54.840 0.048 0.000 0.763 81 L CB -0.429 41.686 42.059 0.093 0.000 0.908 81 L HN 0.074 nan 8.230 nan 0.000 0.437 82 I N -0.508 120.046 120.570 -0.027 0.000 2.194 82 I HA -0.318 3.852 4.170 -0.001 0.000 0.246 82 I C 2.428 178.566 176.117 0.035 0.000 1.093 82 I CA 1.603 62.845 61.300 -0.096 0.000 1.355 82 I CB -1.502 36.468 38.000 -0.049 0.000 1.046 82 I HN 0.303 nan 8.210 nan 0.000 0.413 83 S N 0.416 116.144 115.700 0.047 0.000 2.368 83 S HA -0.221 4.248 4.470 -0.001 0.000 0.225 83 S C 1.996 176.647 174.600 0.085 0.000 1.030 83 S CA 1.394 59.629 58.200 0.058 0.000 0.999 83 S CB -0.249 62.955 63.200 0.005 0.000 0.844 83 S HN 0.420 nan 8.310 nan 0.000 0.459 84 K N 0.997 121.428 120.400 0.052 0.000 2.002 84 K HA -0.063 4.256 4.320 -0.001 0.000 0.209 84 K C 1.778 178.411 176.600 0.055 0.000 1.048 84 K CA 1.308 57.624 56.287 0.048 0.000 0.930 84 K CB -0.211 32.312 32.500 0.038 0.000 0.714 84 K HN 0.195 nan 8.250 nan 0.000 0.438 85 I N 0.788 121.378 120.570 0.032 0.000 2.700 85 I HA -0.204 3.966 4.170 -0.001 0.000 0.261 85 I C 1.942 178.066 176.117 0.011 0.000 1.219 85 I CA 1.197 62.503 61.300 0.010 0.000 1.463 85 I CB -0.995 36.970 38.000 -0.058 0.000 1.092 85 I HN 0.181 nan 8.210 nan 0.000 0.452 86 F N 1.614 121.548 119.950 -0.027 0.000 2.512 86 F HA -0.129 4.397 4.527 -0.001 0.000 0.296 86 F C 2.353 178.198 175.800 0.074 0.000 1.110 86 F CA 1.277 59.289 58.000 0.019 0.000 1.446 86 F CB 0.256 39.211 39.000 -0.074 0.000 1.092 86 F HN 0.115 nan 8.300 nan 0.000 0.554 87 T N -4.108 110.582 114.554 0.226 0.000 3.023 87 T HA 0.184 4.534 4.350 -0.001 0.000 0.253 87 T C 0.405 175.131 174.700 0.044 0.000 1.038 87 T CA -0.152 62.038 62.100 0.151 0.000 0.962 87 T CB -0.072 68.852 68.868 0.093 0.000 1.018 87 T HN -0.034 nan 8.240 nan 0.000 0.521 88 N N 2.350 121.049 118.700 -0.001 0.000 2.723 88 N HA 0.226 4.965 4.740 -0.001 0.000 0.290 88 N C -2.389 173.054 175.510 -0.111 0.000 1.882 88 N CA -1.147 51.872 53.050 -0.051 0.000 0.851 88 N CB 1.689 40.172 38.487 -0.007 0.000 1.234 88 N HN 0.251 nan 8.380 nan 0.000 0.491 89 P HA -0.093 nan 4.420 nan 0.000 0.231 89 P C 0.337 177.531 177.300 -0.178 0.000 1.154 89 P CA 0.898 63.757 63.100 -0.400 0.000 0.762 89 P CB 0.554 31.583 31.700 -1.118 0.000 0.790 90 D N -0.222 120.116 120.400 -0.103 0.000 2.249 90 D HA 0.032 4.671 4.640 -0.001 0.000 0.205 90 D C 1.826 178.152 176.300 0.043 0.000 0.962 90 D CA 0.646 54.628 54.000 -0.029 0.000 0.860 90 D CB -0.096 40.685 40.800 -0.031 0.000 0.955 90 D HN 0.295 nan 8.370 nan 0.000 0.505 91 L N 0.236 121.490 121.223 0.053 0.000 2.599 91 L HA 0.051 4.390 4.340 -0.001 0.000 0.230 91 L C 1.877 178.840 176.870 0.154 0.000 1.141 91 L CA -0.268 54.623 54.840 0.085 0.000 0.877 91 L CB -0.287 41.812 42.059 0.067 0.000 1.009 91 L HN -0.101 nan 8.230 nan 0.000 0.447 92 F N 1.489 121.453 119.950 0.024 0.000 2.010 92 F HA -0.258 4.268 4.527 -0.001 0.000 0.296 92 F C 2.223 178.123 175.800 0.168 0.000 1.146 92 F CA 1.850 59.902 58.000 0.087 0.000 1.181 92 F CB -0.166 38.819 39.000 -0.026 0.000 0.965 92 F HN 0.144 nan 8.300 nan 0.000 0.480 93 D N 0.776 121.301 120.400 0.208 0.000 2.380 93 D HA -0.294 4.345 4.640 -0.001 0.000 0.198 93 D C 2.175 178.485 176.300 0.017 0.000 1.027 93 D CA 2.432 56.496 54.000 0.107 0.000 0.880 93 D CB -0.638 40.254 40.800 0.154 0.000 1.064 93 D HN 0.338 nan 8.370 nan 0.000 0.465 94 K N 0.357 120.777 120.400 0.033 0.000 2.144 94 K HA -0.199 4.121 4.320 -0.001 0.000 0.209 94 K C 1.981 178.565 176.600 -0.025 0.000 1.047 94 K CA 1.361 57.652 56.287 0.007 0.000 0.927 94 K CB -0.312 32.201 32.500 0.021 0.000 0.716 94 K HN 0.261 nan 8.250 nan 0.000 0.454 95 N N -0.233 118.464 118.700 -0.004 0.000 2.135 95 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 95 N C 1.683 177.058 175.510 -0.224 0.000 1.027 95 N CA 0.528 53.573 53.050 -0.008 0.000 0.849 95 N CB -0.130 38.476 38.487 0.199 0.000 1.002 95 N HN 0.046 nan 8.380 nan 0.000 0.425 96 F N 2.388 122.024 119.950 -0.523 0.000 2.250 96 F HA -0.131 4.396 4.527 -0.001 0.000 0.301 96 F C 2.163 177.709 175.800 -0.424 0.000 1.077 96 F CA 1.199 58.742 58.000 -0.762 0.000 1.348 96 F CB -0.081 38.308 39.000 -1.019 0.000 1.040 96 F HN 0.028 nan 8.300 nan 0.000 0.509 97 Q N 0.013 119.634 119.800 -0.300 0.000 2.224 97 Q HA -0.173 4.166 4.340 -0.001 0.000 0.203 97 Q C 2.296 178.120 176.000 -0.294 0.000 0.970 97 Q CA 1.301 56.944 55.803 -0.267 0.000 0.865 97 Q CB -0.568 28.101 28.738 -0.116 0.000 0.922 97 Q HN 0.495 nan 8.270 nan 0.000 0.445 98 R N -0.329 120.003 120.500 -0.280 0.000 2.189 98 R HA 0.038 4.378 4.340 -0.001 0.000 0.203 98 R C 1.664 177.792 176.300 -0.286 0.000 1.012 98 R CA 0.222 56.184 56.100 -0.229 0.000 1.015 98 R CB 0.258 30.476 30.300 -0.138 0.000 0.938 98 R HN 0.073 nan 8.270 nan 0.000 0.472 99 I N 1.159 121.487 120.570 -0.403 0.000 2.339 99 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 99 I C 2.386 178.270 176.117 -0.387 0.000 1.096 99 I CA 0.966 62.056 61.300 -0.349 0.000 1.408 99 I CB -0.512 37.214 38.000 -0.456 0.000 1.092 99 I HN 0.132 nan 8.210 nan 0.000 0.423 100 E N 1.273 121.099 120.200 -0.623 0.000 2.113 100 E HA -0.259 4.090 4.350 -0.001 0.000 0.210 100 E C -0.475 175.864 176.600 -0.436 0.000 1.040 100 E CA 2.379 58.407 56.400 -0.619 0.000 0.847 100 E CB -1.455 27.694 29.700 -0.919 0.000 0.755 100 E HN 0.253 nan 8.360 nan 0.000 0.459 101 P HA -0.089 nan 4.420 nan 0.000 0.220 101 P C 0.532 177.674 177.300 -0.264 0.000 1.148 101 P CA 1.636 64.574 63.100 -0.270 0.000 0.803 101 P CB -0.039 31.523 31.700 -0.230 0.000 0.782 102 K N -0.366 119.844 120.400 -0.316 0.000 2.397 102 K HA 0.135 4.454 4.320 -0.001 0.000 0.202 102 K C 1.719 178.184 176.600 -0.225 0.000 1.022 102 K CA -0.167 55.901 56.287 -0.366 0.000 1.141 102 K CB 0.033 32.103 32.500 -0.717 0.000 0.857 102 K HN 0.178 nan 8.250 nan 0.000 0.514 103 R N 0.794 121.196 120.500 -0.164 0.000 2.200 103 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 103 R C 1.136 177.570 176.300 0.223 0.000 1.127 103 R CA 1.205 57.314 56.100 0.016 0.000 0.989 103 R CB -0.400 29.654 30.300 -0.409 0.000 0.869 103 R HN 0.178 nan 8.270 nan 0.000 0.459 104 L N 0.834 122.095 121.223 0.064 0.000 2.728 104 L HA 0.215 4.554 4.340 -0.001 0.000 0.238 104 L C 1.010 177.917 176.870 0.060 0.000 1.143 104 L CA -0.111 54.771 54.840 0.070 0.000 0.937 104 L CB 0.540 42.617 42.059 0.030 0.000 1.225 104 L HN 0.094 nan 8.230 nan 0.000 0.507 105 T N -0.124 114.458 114.554 0.045 0.000 2.881 105 T HA -0.054 4.296 4.350 -0.001 0.000 0.270 105 T C 0.817 175.591 174.700 0.124 0.000 1.068 105 T CA 1.260 63.384 62.100 0.040 0.000 1.131 105 T CB -0.091 68.742 68.868 -0.058 0.000 0.871 105 T HN 0.550 nan 8.240 nan 0.000 0.479 106 S N -1.288 114.528 115.700 0.194 0.000 2.622 106 S HA 0.327 4.796 4.470 -0.001 0.000 0.275 106 S C 0.389 175.116 174.600 0.211 0.000 1.112 106 S CA -0.917 57.385 58.200 0.169 0.000 0.837 106 S CB 0.310 63.622 63.200 0.187 0.000 1.082 106 S HN 0.028 nan 8.310 nan 0.000 0.456 107 L N 1.073 122.391 121.223 0.158 0.000 2.129 107 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 107 L C 2.783 179.815 176.870 0.270 0.000 1.087 107 L CA 1.447 56.418 54.840 0.219 0.000 0.757 107 L CB -0.661 41.516 42.059 0.197 0.000 0.896 107 L HN 0.685 nan 8.230 nan 0.000 0.434 108 Q N -0.444 119.467 119.800 0.185 0.000 2.002 108 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 108 Q C 2.197 178.267 176.000 0.117 0.000 0.988 108 Q CA 2.001 57.865 55.803 0.102 0.000 0.843 108 Q CB -0.706 28.017 28.738 -0.024 0.000 0.908 108 Q HN 0.545 nan 8.270 nan 0.000 0.420 109 Y N -0.659 119.748 120.300 0.178 0.000 2.333 109 Y HA -0.211 4.339 4.550 -0.001 0.000 0.290 109 Y C 2.074 178.128 175.900 0.255 0.000 1.144 109 Y CA 0.775 58.981 58.100 0.177 0.000 1.228 109 Y CB -0.138 38.394 38.460 0.120 0.000 0.985 109 Y HN 0.085 nan 8.280 nan 0.000 0.542 110 F N -0.644 119.490 119.950 0.307 0.000 2.206 110 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 110 F C 2.596 178.606 175.800 0.350 0.000 1.090 110 F CA 1.363 59.558 58.000 0.326 0.000 1.323 110 F CB -0.627 38.520 39.000 0.245 0.000 1.028 110 F HN -0.121 nan 8.300 nan 0.000 0.492 111 S N 0.383 116.254 115.700 0.285 0.000 2.368 111 S HA -0.158 4.312 4.470 -0.001 0.000 0.225 111 S C 2.179 176.856 174.600 0.129 0.000 1.030 111 S CA 1.646 59.949 58.200 0.172 0.000 0.999 111 S CB -0.527 62.792 63.200 0.198 0.000 0.844 111 S HN 0.419 nan 8.310 nan 0.000 0.459 112 I N 0.312 120.998 120.570 0.193 0.000 2.226 112 I HA -0.152 4.017 4.170 -0.001 0.000 0.245 112 I C 2.289 178.621 176.117 0.357 0.000 1.100 112 I CA 1.565 63.019 61.300 0.256 0.000 1.374 112 I CB -0.560 37.602 38.000 0.270 0.000 1.057 112 I HN 0.411 nan 8.210 nan 0.000 0.413 113 Y N 2.088 122.474 120.300 0.144 0.000 2.114 113 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 113 Y C 2.293 178.236 175.900 0.072 0.000 1.143 113 Y CA 1.578 59.735 58.100 0.096 0.000 1.135 113 Y CB -0.580 37.854 38.460 -0.043 0.000 0.980 113 Y HN -0.008 nan 8.280 nan 0.000 0.499 114 L N -0.067 120.949 121.223 -0.345 0.000 2.127 114 L HA -0.188 4.152 4.340 -0.001 0.000 0.211 114 L C 2.705 179.443 176.870 -0.220 0.000 1.089 114 L CA 1.166 55.749 54.840 -0.427 0.000 0.757 114 L CB -1.378 40.516 42.059 -0.275 0.000 0.899 114 L HN 0.466 nan 8.230 nan 0.000 0.434 115 G N -0.585 108.195 108.800 -0.033 0.000 2.459 115 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 115 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 115 G C 1.298 176.185 174.900 -0.020 0.000 1.183 115 G CA 0.763 45.873 45.100 0.016 0.000 0.776 115 G HN 0.244 nan 8.290 nan 0.000 0.552 116 Y N 0.626 120.913 120.300 -0.023 0.000 2.181 116 Y HA -0.066 4.483 4.550 -0.001 0.000 0.288 116 Y C 2.894 178.706 175.900 -0.146 0.000 1.146 116 Y CA 0.654 58.776 58.100 0.037 0.000 1.164 116 Y CB -0.181 38.412 38.460 0.223 0.000 0.982 116 Y HN 0.065 nan 8.280 nan 0.000 0.515 117 I N -0.843 119.590 120.570 -0.228 0.000 2.315 117 I HA -0.321 3.848 4.170 -0.001 0.000 0.251 117 I C 2.247 177.984 176.117 -0.633 0.000 1.125 117 I CA 1.415 62.352 61.300 -0.604 0.000 1.392 117 I CB -1.333 36.035 38.000 -1.052 0.000 1.065 117 I HN 0.170 nan 8.210 nan 0.000 0.424 118 S N 0.934 116.395 115.700 -0.398 0.000 2.345 118 S HA -0.062 4.407 4.470 -0.001 0.000 0.220 118 S C 2.079 176.516 174.600 -0.271 0.000 1.031 118 S CA 0.995 59.043 58.200 -0.254 0.000 0.996 118 S CB -0.189 62.990 63.200 -0.035 0.000 0.882 118 S HN 0.352 nan 8.310 nan 0.000 0.445 119 I N 1.982 122.279 120.570 -0.455 0.000 2.194 119 I HA -0.282 3.887 4.170 -0.001 0.000 0.246 119 I C 2.709 178.518 176.117 -0.513 0.000 1.093 119 I CA 1.219 62.005 61.300 -0.856 0.000 1.355 119 I CB -0.643 36.893 38.000 -0.772 0.000 1.046 119 I HN 0.260 nan 8.210 nan 0.000 0.413 120 A N 0.332 122.835 122.820 -0.529 0.000 1.865 120 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 120 A C 2.167 179.621 177.584 -0.217 0.000 1.191 120 A CA 1.890 53.580 52.037 -0.578 0.000 0.623 120 A CB -1.342 17.317 19.000 -0.569 0.000 0.826 120 A HN 0.487 nan 8.150 nan 0.000 0.444 121 H N -2.357 116.556 119.070 -0.261 0.000 2.352 121 H HA -0.195 4.360 4.556 -0.001 0.000 0.299 121 H C 2.251 177.488 175.328 -0.151 0.000 1.097 121 H CA 1.160 57.104 56.048 -0.173 0.000 1.311 121 H CB -0.150 29.527 29.762 -0.143 0.000 1.377 121 H HN 0.688 nan 8.280 nan 0.000 0.504 122 H N 0.708 119.692 119.070 -0.142 0.000 2.290 122 H HA -0.179 4.376 4.556 -0.001 0.000 0.298 122 H C 0.794 175.917 175.328 -0.341 0.000 1.087 122 H CA 1.555 57.443 56.048 -0.267 0.000 1.291 122 H CB -0.291 29.241 29.762 -0.383 0.000 1.369 122 H HN 0.362 nan 8.280 nan 0.000 0.492 123 Y N 1.391 121.704 120.300 0.021 0.000 2.496 123 Y HA 0.119 4.668 4.550 -0.001 0.000 0.313 123 Y C 0.528 176.348 175.900 -0.135 0.000 1.184 123 Y CA 0.010 58.075 58.100 -0.058 0.000 1.275 123 Y CB -1.009 37.364 38.460 -0.146 0.000 1.103 123 Y HN 0.324 nan 8.280 nan 0.000 0.513 124 N N 0.783 119.464 118.700 -0.032 0.000 2.707 124 N HA -0.235 4.505 4.740 -0.001 0.000 0.253 124 N C -0.773 174.700 175.510 -0.061 0.000 0.998 124 N CA 0.070 53.089 53.050 -0.052 0.000 0.751 124 N CB -1.067 37.391 38.487 -0.047 0.000 0.920 124 N HN 0.355 nan 8.380 nan 0.000 0.539 125 I N 0.640 121.138 120.570 -0.120 0.000 2.385 125 I HA 0.136 4.305 4.170 -0.001 0.000 0.294 125 I C 0.767 176.821 176.117 -0.106 0.000 0.988 125 I CA -0.597 60.593 61.300 -0.184 0.000 1.265 125 I CB 1.036 38.744 38.000 -0.486 0.000 1.388 125 I HN -0.001 nan 8.210 nan 0.000 0.480 126 E N 5.638 125.817 120.200 -0.035 0.000 2.299 126 E HA 0.155 4.505 4.350 -0.001 0.000 0.272 126 E C -0.487 176.161 176.600 0.081 0.000 1.043 126 E CA -0.032 56.390 56.400 0.037 0.000 0.895 126 E CB 1.366 31.099 29.700 0.055 0.000 1.011 126 E HN 0.420 nan 8.360 nan 0.000 0.432 127 V N 1.786 121.775 119.914 0.124 0.000 2.384 127 V HA 0.252 4.372 4.120 -0.001 0.000 0.257 127 V C -2.276 173.994 176.094 0.294 0.000 0.969 127 V CA -1.575 60.845 62.300 0.200 0.000 0.910 127 V CB 1.202 33.079 31.823 0.091 0.000 1.150 127 V HN 0.299 nan 8.190 nan 0.000 0.481 128 P HA -0.082 nan 4.420 nan 0.000 0.218 128 P C 1.962 179.409 177.300 0.244 0.000 1.149 128 P CA 2.121 65.352 63.100 0.218 0.000 0.817 128 P CB 0.109 31.903 31.700 0.158 0.000 0.785 129 T N -3.844 110.884 114.554 0.289 0.000 2.929 129 T HA -0.175 4.175 4.350 -0.001 0.000 0.271 129 T C 1.583 176.494 174.700 0.352 0.000 1.085 129 T CA 0.557 62.820 62.100 0.273 0.000 1.125 129 T CB -1.161 67.869 68.868 0.270 0.000 0.874 129 T HN -0.052 nan 8.240 nan 0.000 0.494 130 F N 3.317 123.441 119.950 0.290 0.000 2.009 130 F HA 0.063 4.590 4.527 -0.001 0.000 0.293 130 F C 2.174 178.110 175.800 0.226 0.000 1.156 130 F CA 1.338 59.522 58.000 0.306 0.000 1.168 130 F CB -0.779 38.368 39.000 0.245 0.000 0.981 130 F HN 0.020 nan 8.300 nan 0.000 0.475 131 N N 0.788 119.556 118.700 0.115 0.000 2.247 131 N HA -0.211 4.528 4.740 -0.001 0.000 0.189 131 N C 1.666 177.153 175.510 -0.038 0.000 1.009 131 N CA 1.571 54.599 53.050 -0.037 0.000 0.872 131 N CB -0.333 38.236 38.487 0.138 0.000 0.980 131 N HN 0.493 nan 8.380 nan 0.000 0.436 132 K N -0.390 120.030 120.400 0.033 0.000 2.186 132 K HA 0.016 4.335 4.320 -0.001 0.000 0.202 132 K C 1.743 178.349 176.600 0.010 0.000 1.052 132 K CA 1.257 57.562 56.287 0.030 0.000 0.965 132 K CB 0.259 32.796 32.500 0.062 0.000 0.746 132 K HN 0.301 nan 8.250 nan 0.000 0.457 133 T N -2.163 112.400 114.554 0.015 0.000 3.003 133 T HA 0.179 4.528 4.350 -0.001 0.000 0.261 133 T C 1.619 176.332 174.700 0.022 0.000 1.003 133 T CA -0.394 61.719 62.100 0.022 0.000 0.917 133 T CB -0.007 68.892 68.868 0.051 0.000 1.084 133 T HN 0.051 nan 8.240 nan 0.000 0.522 134 I N 2.246 122.774 120.570 -0.070 0.000 2.163 134 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 134 I C 2.216 178.354 176.117 0.035 0.000 1.085 134 I CA 1.624 62.910 61.300 -0.023 0.000 1.347 134 I CB -0.362 37.396 38.000 -0.404 0.000 1.044 134 I HN 0.221 nan 8.210 nan 0.000 0.408 135 T N -0.041 114.500 114.554 -0.021 0.000 2.737 135 T HA -0.221 4.128 4.350 -0.001 0.000 0.269 135 T C 2.040 176.761 174.700 0.035 0.000 1.040 135 T CA 1.780 63.889 62.100 0.016 0.000 1.142 135 T CB -0.385 68.481 68.868 -0.003 0.000 0.861 135 T HN 0.513 nan 8.240 nan 0.000 0.456 136 S N 1.114 116.829 115.700 0.024 0.000 2.348 136 S HA -0.179 4.290 4.470 -0.001 0.000 0.221 136 S C 1.797 176.421 174.600 0.041 0.000 1.033 136 S CA 1.505 59.718 58.200 0.023 0.000 1.010 136 S CB -0.598 62.603 63.200 0.002 0.000 0.891 136 S HN 0.408 nan 8.310 nan 0.000 0.442 137 D N 1.509 121.942 120.400 0.055 0.000 2.106 137 D HA -0.122 4.517 4.640 -0.001 0.000 0.191 137 D C 2.079 178.363 176.300 -0.027 0.000 0.997 137 D CA 1.441 55.463 54.000 0.037 0.000 0.834 137 D CB -0.580 40.308 40.800 0.147 0.000 0.956 137 D HN 0.411 nan 8.370 nan 0.000 0.448 138 L N 0.381 121.633 121.223 0.049 0.000 2.012 138 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 138 L C 2.519 179.433 176.870 0.074 0.000 1.073 138 L CA 1.093 55.987 54.840 0.089 0.000 0.748 138 L CB -0.395 41.774 42.059 0.184 0.000 0.891 138 L HN -0.030 nan 8.230 nan 0.000 0.431 139 K N -0.223 120.220 120.400 0.071 0.000 2.044 139 K HA -0.281 4.039 4.320 -0.001 0.000 0.210 139 K C 2.217 178.847 176.600 0.049 0.000 1.049 139 K CA 1.762 58.089 56.287 0.066 0.000 0.927 139 K CB -0.315 32.219 32.500 0.057 0.000 0.713 139 K HN 0.269 nan 8.250 nan 0.000 0.443 140 H N -0.325 118.704 119.070 -0.068 0.000 2.387 140 H HA -0.008 4.547 4.556 -0.001 0.000 0.299 140 H C 1.609 176.836 175.328 -0.168 0.000 1.090 140 H CA 2.054 58.039 56.048 -0.104 0.000 1.332 140 H CB -0.001 29.692 29.762 -0.116 0.000 1.386 140 H HN 0.178 nan 8.280 nan 0.000 0.516 141 L N -1.257 119.738 121.223 -0.380 0.000 2.127 141 L HA -0.029 4.311 4.340 -0.001 0.000 0.203 141 L C 0.259 176.757 176.870 -0.619 0.000 1.080 141 L CA 0.419 54.870 54.840 -0.649 0.000 0.768 141 L CB 0.016 41.550 42.059 -0.874 0.000 0.924 141 L HN 0.198 nan 8.230 nan 0.000 0.444 142 Y N -0.267 119.994 120.300 -0.066 0.000 2.854 142 Y HA 0.219 4.769 4.550 -0.001 0.000 0.330 142 Y C 0.131 176.035 175.900 0.007 0.000 1.037 142 Y CA -0.566 57.540 58.100 0.011 0.000 1.263 142 Y CB 0.553 39.049 38.460 0.060 0.000 1.120 142 Y HN -0.052 nan 8.280 nan 0.000 0.532 143 D N -0.169 120.279 120.400 0.080 0.000 2.412 143 D HA 0.086 4.726 4.640 -0.001 0.000 0.298 143 D C 0.733 177.054 176.300 0.036 0.000 1.136 143 D CA 0.487 54.520 54.000 0.055 0.000 0.988 143 D CB 0.827 41.637 40.800 0.017 0.000 1.712 143 D HN 0.061 nan 8.370 nan 0.000 0.503 144 K N 1.395 121.795 120.400 -0.000 0.000 2.681 144 K HA 0.284 4.604 4.320 -0.001 0.000 0.211 144 K C -0.106 176.478 176.600 -0.028 0.000 1.075 144 K CA -0.268 56.011 56.287 -0.012 0.000 1.141 144 K CB 1.108 33.590 32.500 -0.030 0.000 0.896 144 K HN -0.053 nan 8.250 nan 0.000 0.470 145 R N 0.758 121.256 120.500 -0.002 0.000 2.368 145 R HA 0.216 4.555 4.340 -0.001 0.000 0.302 145 R C 1.230 177.427 176.300 -0.171 0.000 1.002 145 R CA -0.033 56.013 56.100 -0.091 0.000 0.929 145 R CB 0.986 31.303 30.300 0.027 0.000 1.073 145 R HN 0.254 nan 8.270 nan 0.000 0.464 146 T N -3.102 111.255 114.554 -0.329 0.000 3.028 146 T HA 0.083 4.433 4.350 -0.001 0.000 0.250 146 T C 0.680 175.090 174.700 -0.484 0.000 0.979 146 T CA 0.075 62.011 62.100 -0.274 0.000 1.004 146 T CB 0.348 69.132 68.868 -0.140 0.000 1.120 146 T HN 0.540 nan 8.240 nan 0.000 0.482 147 T N 0.508 114.635 114.554 -0.712 0.000 2.908 147 T HA 0.762 5.111 4.350 -0.001 0.000 0.290 147 T C -1.298 172.624 174.700 -1.296 0.000 1.034 147 T CA -0.825 60.825 62.100 -0.750 0.000 1.010 147 T CB 1.726 70.331 68.868 -0.439 0.000 1.068 147 T HN 0.162 nan 8.240 nan 0.000 0.481 148 F N 0.434 120.148 119.950 -0.392 0.000 2.551 148 F HA 0.716 5.243 4.527 -0.001 0.000 0.316 148 F C -0.431 175.173 175.800 -0.328 0.000 1.089 148 F CA -1.345 56.412 58.000 -0.406 0.000 0.915 148 F CB 1.428 40.270 39.000 -0.264 0.000 1.186 148 F HN 0.532 nan 8.300 nan 0.000 0.456 149 F N -0.251 119.958 119.950 0.431 0.000 2.461 149 F HA 0.557 5.083 4.527 -0.001 0.000 0.337 149 F C 1.604 177.753 175.800 0.582 0.000 1.079 149 F CA -0.599 57.661 58.000 0.434 0.000 1.032 149 F CB 0.221 39.354 39.000 0.221 0.000 1.327 149 F HN 0.591 nan 8.300 nan 0.000 0.491 150 G N 0.219 109.476 108.800 0.761 0.000 2.476 150 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 150 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 150 G C 1.489 176.657 174.900 0.448 0.000 1.164 150 G CA 1.163 46.604 45.100 0.568 0.000 0.768 150 G HN 0.530 nan 8.290 nan 0.000 0.560 151 I N 1.166 121.976 120.570 0.400 0.000 2.454 151 I HA -0.087 4.083 4.170 -0.001 0.000 0.254 151 I C 1.940 178.265 176.117 0.347 0.000 1.156 151 I CA 0.995 62.490 61.300 0.325 0.000 1.433 151 I CB -0.210 37.956 38.000 0.277 0.000 1.082 151 I HN 0.042 nan 8.210 nan 0.000 0.432 152 D N -0.367 120.267 120.400 0.390 0.000 2.097 152 D HA -0.228 4.411 4.640 -0.001 0.000 0.195 152 D C 2.121 178.464 176.300 0.070 0.000 0.989 152 D CA 1.723 55.905 54.000 0.304 0.000 0.827 152 D CB -0.368 40.605 40.800 0.289 0.000 0.966 152 D HN 0.411 nan 8.370 nan 0.000 0.456 153 Y N 1.243 121.633 120.300 0.149 0.000 2.242 153 Y HA -0.081 4.468 4.550 -0.001 0.000 0.291 153 Y C 2.488 178.448 175.900 0.101 0.000 1.137 153 Y CA 0.909 59.047 58.100 0.064 0.000 1.181 153 Y CB -0.189 38.258 38.460 -0.021 0.000 0.989 153 Y HN 0.024 nan 8.280 nan 0.000 0.527 154 E N 0.569 120.932 120.200 0.271 0.000 2.031 154 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 154 E C 2.108 178.825 176.600 0.194 0.000 0.994 154 E CA 1.519 58.046 56.400 0.211 0.000 0.800 154 E CB -0.290 29.534 29.700 0.207 0.000 0.752 154 E HN 0.438 nan 8.360 nan 0.000 0.447 155 I N 0.473 121.189 120.570 0.244 0.000 2.118 155 I HA -0.310 3.859 4.170 -0.001 0.000 0.241 155 I C 2.426 178.679 176.117 0.226 0.000 1.070 155 I CA 1.030 62.506 61.300 0.294 0.000 1.327 155 I CB -0.292 38.000 38.000 0.487 0.000 1.034 155 I HN 0.078 nan 8.210 nan 0.000 0.405 156 V N 0.196 120.202 119.914 0.153 0.000 2.490 156 V HA -0.254 3.865 4.120 -0.001 0.000 0.250 156 V C 2.475 178.619 176.094 0.082 0.000 1.061 156 V CA 1.977 64.322 62.300 0.075 0.000 1.064 156 V CB -0.463 31.324 31.823 -0.060 0.000 0.670 156 V HN 0.385 nan 8.190 nan 0.000 0.461 157 S N 0.403 116.161 115.700 0.098 0.000 2.368 157 S HA -0.191 4.279 4.470 -0.001 0.000 0.224 157 S C 1.745 176.377 174.600 0.054 0.000 1.029 157 S CA 1.903 60.144 58.200 0.068 0.000 0.988 157 S CB -0.483 62.764 63.200 0.079 0.000 0.838 157 S HN 0.752 nan 8.310 nan 0.000 0.462 158 N N 0.899 119.642 118.700 0.070 0.000 2.270 158 N HA 0.010 4.749 4.740 -0.001 0.000 0.181 158 N C 1.587 177.127 175.510 0.049 0.000 1.016 158 N CA 0.451 53.528 53.050 0.045 0.000 0.870 158 N CB -0.150 38.360 38.487 0.038 0.000 0.979 158 N HN 0.120 nan 8.380 nan 0.000 0.431 159 L N 1.382 122.663 121.223 0.095 0.000 2.083 159 L HA -0.037 4.303 4.340 -0.001 0.000 0.209 159 L C 1.725 178.667 176.870 0.119 0.000 1.083 159 L CA 1.334 56.258 54.840 0.139 0.000 0.752 159 L CB -0.423 41.748 42.059 0.187 0.000 0.899 159 L HN 0.223 nan 8.230 nan 0.000 0.433 160 L N -0.566 120.709 121.223 0.087 0.000 2.353 160 L HA -0.177 4.163 4.340 -0.001 0.000 0.220 160 L C 1.826 178.746 176.870 0.083 0.000 1.133 160 L CA 1.089 55.981 54.840 0.087 0.000 0.798 160 L CB -0.480 41.613 42.059 0.057 0.000 0.922 160 L HN 0.433 nan 8.230 nan 0.000 0.445 161 N N -0.534 118.205 118.700 0.065 0.000 2.356 161 N HA -0.066 4.673 4.740 -0.001 0.000 0.178 161 N C 0.954 176.512 175.510 0.080 0.000 1.075 161 N CA 0.602 53.684 53.050 0.054 0.000 0.889 161 N CB 0.626 39.128 38.487 0.025 0.000 0.999 161 N HN 0.145 nan 8.380 nan 0.000 0.464 162 V N -2.204 117.767 119.914 0.094 0.000 3.166 162 V HA 0.516 4.635 4.120 -0.001 0.000 0.332 162 V C -0.553 175.734 176.094 0.322 0.000 1.434 162 V CA -0.513 61.867 62.300 0.134 0.000 1.121 162 V CB 0.128 31.817 31.823 -0.222 0.000 1.062 162 V HN -0.020 nan 8.190 nan 0.000 0.489 163 L N 2.264 123.642 121.223 0.259 0.000 2.482 163 L HA 0.777 5.117 4.340 -0.001 0.000 0.263 163 L C -2.691 174.283 176.870 0.173 0.000 0.957 163 L CA -1.750 53.245 54.840 0.258 0.000 0.836 163 L CB 2.818 45.026 42.059 0.247 0.000 1.324 163 L HN -0.012 nan 8.230 nan 0.000 0.406 164 P HA -0.040 nan 4.420 nan 0.000 0.264 164 P C 0.382 177.757 177.300 0.125 0.000 1.193 164 P CA 0.106 63.283 63.100 0.128 0.000 0.763 164 P CB 0.343 32.102 31.700 0.100 0.000 0.810 165 Y N 3.601 123.931 120.300 0.051 0.000 2.133 165 Y HA -0.325 4.225 4.550 -0.001 0.000 0.279 165 Y C 2.207 178.134 175.900 0.046 0.000 1.209 165 Y CA 2.468 60.594 58.100 0.044 0.000 1.152 165 Y CB -0.487 37.996 38.460 0.039 0.000 0.961 165 Y HN 0.339 nan 8.280 nan 0.000 0.512 166 E N 0.396 120.579 120.200 -0.028 0.000 2.209 166 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 166 E C 1.951 178.464 176.600 -0.145 0.000 0.993 166 E CA 1.713 58.049 56.400 -0.106 0.000 0.819 166 E CB -0.164 29.550 29.700 0.023 0.000 0.745 166 E HN 0.707 nan 8.360 nan 0.000 0.477 167 E N -1.019 119.128 120.200 -0.088 0.000 2.158 167 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 167 E C 1.799 178.344 176.600 -0.091 0.000 0.982 167 E CA 0.827 57.193 56.400 -0.057 0.000 0.823 167 E CB 0.333 30.035 29.700 0.003 0.000 0.766 167 E HN 0.131 nan 8.360 nan 0.000 0.468 168 V N 0.598 120.421 119.914 -0.153 0.000 2.878 168 V HA -0.152 3.967 4.120 -0.001 0.000 0.250 168 V C 2.305 178.248 176.094 -0.251 0.000 1.075 168 V CA 1.097 63.306 62.300 -0.151 0.000 1.096 168 V CB -0.003 31.767 31.823 -0.087 0.000 0.724 168 V HN 0.206 nan 8.190 nan 0.000 0.467 169 S N 1.899 117.312 115.700 -0.477 0.000 2.389 169 S HA -0.332 4.138 4.470 -0.001 0.000 0.229 169 S C 2.387 176.867 174.600 -0.199 0.000 1.048 169 S CA 2.844 60.770 58.200 -0.456 0.000 1.117 169 S CB -0.589 62.301 63.200 -0.517 0.000 1.020 169 S HN 0.829 nan 8.310 nan 0.000 0.430 170 S N 1.377 116.983 115.700 -0.157 0.000 2.420 170 S HA -0.078 4.392 4.470 -0.001 0.000 0.237 170 S C 1.804 176.346 174.600 -0.097 0.000 1.023 170 S CA 1.355 59.495 58.200 -0.100 0.000 0.991 170 S CB -0.724 62.435 63.200 -0.068 0.000 0.792 170 S HN 0.549 nan 8.310 nan 0.000 0.488 171 I N 1.628 122.122 120.570 -0.125 0.000 2.500 171 I HA 0.047 4.216 4.170 -0.001 0.000 0.252 171 I C 2.335 178.293 176.117 -0.265 0.000 1.142 171 I CA 0.542 61.725 61.300 -0.194 0.000 1.451 171 I CB -1.176 36.694 38.000 -0.217 0.000 1.093 171 I HN 0.349 nan 8.210 nan 0.000 0.430 172 I N 0.598 121.077 120.570 -0.151 0.000 2.193 172 I HA -0.223 3.946 4.170 -0.001 0.000 0.240 172 I C 2.474 178.624 176.117 0.056 0.000 1.084 172 I CA 0.831 62.107 61.300 -0.039 0.000 1.365 172 I CB -0.407 37.662 38.000 0.116 0.000 1.064 172 I HN 0.055 nan 8.210 nan 0.000 0.410 173 K N 0.831 121.251 120.400 0.034 0.000 2.107 173 K HA -0.187 4.132 4.320 -0.001 0.000 0.211 173 K C -0.596 176.057 176.600 0.088 0.000 1.049 173 K CA 1.656 57.973 56.287 0.051 0.000 0.927 173 K CB -2.044 30.416 32.500 -0.067 0.000 0.714 173 K HN 0.363 nan 8.250 nan 0.000 0.452 174 P HA 0.017 nan 4.420 nan 0.000 0.245 174 P C 0.748 178.062 177.300 0.023 0.000 1.212 174 P CA 0.808 63.941 63.100 0.055 0.000 0.774 174 P CB -0.018 31.733 31.700 0.084 0.000 0.999 175 M N -2.100 117.427 119.600 -0.121 0.000 2.371 175 M HA 0.158 4.637 4.480 -0.001 0.000 0.246 175 M C -0.317 175.905 176.300 -0.130 0.000 1.103 175 M CA 0.453 55.579 55.300 -0.289 0.000 1.010 175 M CB 0.245 32.424 32.600 -0.701 0.000 1.457 175 M HN -0.157 nan 8.290 nan 0.000 0.486 176 Y N 0.047 120.446 120.300 0.165 0.000 2.581 176 Y HA 0.492 5.042 4.550 -0.001 0.000 0.345 176 Y C -2.214 173.777 175.900 0.152 0.000 1.036 176 Y CA -2.522 55.690 58.100 0.188 0.000 1.042 176 Y CB 0.553 39.139 38.460 0.210 0.000 1.289 176 Y HN -0.083 nan 8.280 nan 0.000 0.471 177 P HA 0.325 nan 4.420 nan 0.000 0.274 177 P C -0.633 176.749 177.300 0.138 0.000 1.237 177 P CA -0.082 63.127 63.100 0.181 0.000 0.793 177 P CB 1.357 33.013 31.700 -0.073 0.000 0.977 178 I N 1.003 121.674 120.570 0.169 0.000 2.472 178 I HA 0.049 4.219 4.170 -0.001 0.000 0.290 178 I C 1.605 177.839 176.117 0.196 0.000 1.016 178 I CA -0.340 61.034 61.300 0.124 0.000 1.348 178 I CB 1.568 39.594 38.000 0.042 0.000 1.417 178 I HN 0.187 nan 8.210 nan 0.000 0.521 179 V N -0.329 119.667 119.914 0.138 0.000 3.612 179 V HA 0.418 4.537 4.120 -0.001 0.000 0.268 179 V C 0.209 176.293 176.094 -0.017 0.000 1.365 179 V CA 0.268 62.632 62.300 0.106 0.000 1.044 179 V CB 0.395 32.277 31.823 0.098 0.000 0.820 179 V HN 0.680 nan 8.190 nan 0.000 0.444 180 D N -0.211 120.125 120.400 -0.108 0.000 2.596 180 D HA 0.497 5.136 4.640 -0.001 0.000 0.262 180 D C -1.209 174.772 176.300 -0.533 0.000 1.210 180 D CA -0.017 53.764 54.000 -0.365 0.000 0.873 180 D CB 2.681 43.146 40.800 -0.559 0.000 1.408 180 D HN 0.177 nan 8.370 nan 0.000 0.441 181 S N 0.049 115.382 115.700 -0.612 0.000 2.565 181 S HA 0.611 5.080 4.470 -0.001 0.000 0.290 181 S C -0.789 173.306 174.600 -0.842 0.000 1.150 181 S CA -0.339 57.583 58.200 -0.464 0.000 1.058 181 S CB 0.338 63.415 63.200 -0.204 0.000 1.032 181 S HN 0.312 nan 8.310 nan 0.000 0.510 182 F N 2.313 122.079 119.950 -0.307 0.000 2.777 182 F HA 0.548 5.075 4.527 -0.001 0.000 0.361 182 F C 0.749 176.478 175.800 -0.119 0.000 1.254 182 F CA 0.223 58.022 58.000 -0.334 0.000 1.181 182 F CB 0.894 39.480 39.000 -0.689 0.000 1.082 182 F HN 0.955 nan 8.300 nan 0.000 0.510 183 G N 0.400 109.244 108.800 0.072 0.000 2.428 183 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.681 183 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.681 183 G C 0.391 175.343 174.900 0.086 0.000 1.340 183 G CA -0.998 44.133 45.100 0.050 0.000 0.915 183 G HN -0.115 nan 8.290 nan 0.000 0.645 184 K N 0.310 120.715 120.400 0.010 0.000 2.103 184 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 184 K C 1.737 178.376 176.600 0.065 0.000 1.048 184 K CA 2.003 58.300 56.287 0.017 0.000 0.930 184 K CB -0.277 32.208 32.500 -0.027 0.000 0.716 184 K HN 0.628 nan 8.250 nan 0.000 0.444 185 D N 0.105 120.559 120.400 0.091 0.000 2.097 185 D HA -0.172 4.467 4.640 -0.001 0.000 0.195 185 D C 2.014 178.418 176.300 0.174 0.000 0.989 185 D CA 1.020 55.091 54.000 0.120 0.000 0.827 185 D CB -0.333 40.544 40.800 0.128 0.000 0.966 185 D HN 0.237 nan 8.370 nan 0.000 0.456 186 Y N 2.206 122.561 120.300 0.091 0.000 2.163 186 Y HA -0.175 4.374 4.550 -0.001 0.000 0.288 186 Y C 1.790 177.709 175.900 0.032 0.000 1.136 186 Y CA 1.577 59.739 58.100 0.103 0.000 1.147 186 Y CB -0.052 38.514 38.460 0.176 0.000 0.987 186 Y HN -0.171 nan 8.280 nan 0.000 0.509 187 D N 0.267 120.780 120.400 0.189 0.000 2.218 187 D HA -0.196 4.444 4.640 -0.001 0.000 0.204 187 D C 2.239 178.552 176.300 0.021 0.000 0.976 187 D CA 0.995 55.033 54.000 0.062 0.000 0.853 187 D CB -0.205 40.638 40.800 0.072 0.000 0.939 187 D HN 0.377 nan 8.370 nan 0.000 0.481 188 L N 1.211 122.464 121.223 0.051 0.000 2.095 188 L HA -0.099 4.240 4.340 -0.001 0.000 0.204 188 L C 2.413 179.361 176.870 0.131 0.000 1.080 188 L CA 1.690 56.586 54.840 0.095 0.000 0.759 188 L CB -0.826 41.270 42.059 0.062 0.000 0.914 188 L HN 0.111 nan 8.230 nan 0.000 0.439 189 T N -1.886 112.705 114.554 0.061 0.000 2.904 189 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 189 T C 1.881 176.595 174.700 0.024 0.000 1.059 189 T CA 1.231 63.383 62.100 0.087 0.000 1.137 189 T CB -0.772 68.174 68.868 0.131 0.000 0.879 189 T HN 0.551 nan 8.240 nan 0.000 0.467 190 I N -0.834 119.598 120.570 -0.230 0.000 2.614 190 I HA -0.029 4.140 4.170 -0.001 0.000 0.258 190 I C 2.321 178.470 176.117 0.053 0.000 1.189 190 I CA 1.000 62.083 61.300 -0.363 0.000 1.462 190 I CB -0.614 36.934 38.000 -0.753 0.000 1.092 190 I HN 0.179 nan 8.210 nan 0.000 0.442 191 Q N 0.996 120.868 119.800 0.121 0.000 2.302 191 Q HA -0.020 4.319 4.340 -0.001 0.000 0.202 191 Q C 2.105 178.122 176.000 0.027 0.000 0.936 191 Q CA 1.525 57.463 55.803 0.226 0.000 0.886 191 Q CB 0.140 29.135 28.738 0.428 0.000 0.986 191 Q HN 0.527 nan 8.270 nan 0.000 0.487 192 T N 0.588 115.168 114.554 0.043 0.000 2.777 192 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 192 T C 2.039 176.675 174.700 -0.108 0.000 1.040 192 T CA 1.066 63.085 62.100 -0.134 0.000 1.141 192 T CB -0.188 68.709 68.868 0.048 0.000 0.868 192 T HN 0.024 nan 8.240 nan 0.000 0.444 193 V N 1.599 121.540 119.914 0.046 0.000 2.287 193 V HA -0.150 3.969 4.120 -0.001 0.000 0.248 193 V C 2.511 178.536 176.094 -0.115 0.000 1.053 193 V CA 1.541 63.873 62.300 0.054 0.000 1.027 193 V CB -0.685 31.315 31.823 0.296 0.000 0.646 193 V HN 0.431 nan 8.190 nan 0.000 0.447 194 L N -0.406 120.761 121.223 -0.093 0.000 2.017 194 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 194 L C 2.713 179.381 176.870 -0.337 0.000 1.073 194 L CA 1.684 56.386 54.840 -0.231 0.000 0.745 194 L CB -0.624 41.413 42.059 -0.037 0.000 0.894 194 L HN 0.265 nan 8.230 nan 0.000 0.432 195 K N 0.191 120.377 120.400 -0.356 0.000 2.097 195 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 195 K C 1.780 178.169 176.600 -0.352 0.000 1.050 195 K CA 1.306 57.331 56.287 -0.436 0.000 0.938 195 K CB -0.071 32.025 32.500 -0.675 0.000 0.718 195 K HN 0.324 nan 8.250 nan 0.000 0.442 196 N N 0.672 119.188 118.700 -0.306 0.000 2.216 196 N HA -0.075 4.665 4.740 -0.001 0.000 0.183 196 N C 1.639 176.998 175.510 -0.252 0.000 1.017 196 N CA 1.194 54.108 53.050 -0.227 0.000 0.861 196 N CB -0.274 38.123 38.487 -0.150 0.000 0.986 196 N HN 0.201 nan 8.380 nan 0.000 0.428 197 A N 0.769 123.359 122.820 -0.384 0.000 1.968 197 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 197 A C 2.143 179.354 177.584 -0.621 0.000 1.169 197 A CA 0.730 52.418 52.037 -0.583 0.000 0.638 197 A CB -0.508 17.851 19.000 -1.067 0.000 0.812 197 A HN 0.221 nan 8.150 nan 0.000 0.446 198 L N -0.370 120.552 121.223 -0.502 0.000 2.141 198 L HA -0.053 4.286 4.340 -0.001 0.000 0.209 198 L C 2.310 179.086 176.870 -0.157 0.000 1.094 198 L CA 2.624 57.334 54.840 -0.216 0.000 0.763 198 L CB -0.963 40.993 42.059 -0.171 0.000 0.908 198 L HN 0.320 nan 8.230 nan 0.000 0.437 199 T N 0.141 114.588 114.554 -0.180 0.000 2.737 199 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 199 T C 1.951 176.584 174.700 -0.113 0.000 1.038 199 T CA 1.619 63.648 62.100 -0.118 0.000 1.144 199 T CB -0.166 68.632 68.868 -0.117 0.000 0.866 199 T HN 0.177 nan 8.240 nan 0.000 0.434 200 I N 1.737 122.216 120.570 -0.152 0.000 2.208 200 I HA -0.125 4.045 4.170 -0.001 0.000 0.245 200 I C 2.623 178.615 176.117 -0.209 0.000 1.097 200 I CA 1.227 62.433 61.300 -0.156 0.000 1.363 200 I CB -1.570 36.335 38.000 -0.160 0.000 1.051 200 I HN 0.183 nan 8.210 nan 0.000 0.413 201 S N 1.054 116.602 115.700 -0.254 0.000 2.353 201 S HA -0.127 4.343 4.470 -0.001 0.000 0.222 201 S C 2.065 176.617 174.600 -0.081 0.000 1.035 201 S CA 1.097 59.180 58.200 -0.195 0.000 1.025 201 S CB -0.194 62.973 63.200 -0.055 0.000 0.902 201 S HN 0.264 nan 8.310 nan 0.000 0.440 202 I N 1.093 121.637 120.570 -0.043 0.000 2.226 202 I HA -0.119 4.050 4.170 -0.001 0.000 0.245 202 I C 2.294 178.399 176.117 -0.021 0.000 1.100 202 I CA 1.360 62.656 61.300 -0.007 0.000 1.374 202 I CB -1.017 36.980 38.000 -0.004 0.000 1.057 202 I HN 0.320 nan 8.210 nan 0.000 0.413 203 M N 0.646 120.224 119.600 -0.036 0.000 2.358 203 M HA -0.155 4.325 4.480 -0.001 0.000 0.264 203 M C 1.342 177.628 176.300 -0.023 0.000 1.064 203 M CA 1.681 56.967 55.300 -0.024 0.000 1.093 203 M CB -0.804 31.780 32.600 -0.027 0.000 1.401 203 M HN 0.224 nan 8.290 nan 0.000 0.440 204 N N -1.109 117.567 118.700 -0.040 0.000 2.230 204 N HA 0.151 4.891 4.740 -0.001 0.000 0.202 204 N C 0.106 175.603 175.510 -0.021 0.000 1.119 204 N CA -0.155 52.877 53.050 -0.030 0.000 0.851 204 N CB 0.237 38.694 38.487 -0.050 0.000 0.990 204 N HN 0.236 nan 8.380 nan 0.000 0.497 205 R N 0.821 121.311 120.500 -0.018 0.000 4.000 205 R HA -0.181 4.158 4.340 -0.001 0.000 0.348 205 R C -0.448 175.850 176.300 -0.003 0.000 1.204 205 R CA 0.288 56.381 56.100 -0.012 0.000 0.987 205 R CB -1.564 28.726 30.300 -0.017 0.000 1.446 205 R HN 0.249 nan 8.270 nan 0.000 0.555 206 N N 1.629 120.323 118.700 -0.011 0.000 2.671 206 N HA -0.004 4.735 4.740 -0.001 0.000 0.274 206 N C 1.193 176.722 175.510 0.032 0.000 1.188 206 N CA 0.195 53.243 53.050 -0.003 0.000 1.065 206 N CB 0.145 38.608 38.487 -0.039 0.000 1.415 206 N HN 0.374 nan 8.380 nan 0.000 0.511 207 L N 1.486 122.749 121.223 0.066 0.000 2.201 207 L HA -0.112 4.227 4.340 -0.001 0.000 0.212 207 L C 2.289 179.251 176.870 0.154 0.000 1.105 207 L CA 0.816 55.760 54.840 0.173 0.000 0.775 207 L CB -0.256 41.901 42.059 0.163 0.000 0.913 207 L HN 0.436 nan 8.230 nan 0.000 0.440 208 K N 0.196 120.640 120.400 0.073 0.000 2.097 208 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 208 K C 2.051 178.650 176.600 -0.002 0.000 1.049 208 K CA 1.109 57.419 56.287 0.039 0.000 0.933 208 K CB 0.223 32.731 32.500 0.013 0.000 0.717 208 K HN 0.216 nan 8.250 nan 0.000 0.442 209 E N 0.252 120.445 120.200 -0.012 0.000 2.028 209 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 209 E C 2.011 178.585 176.600 -0.044 0.000 0.984 209 E CA 1.048 57.407 56.400 -0.068 0.000 0.800 209 E CB -0.382 29.319 29.700 0.002 0.000 0.758 209 E HN 0.361 nan 8.360 nan 0.000 0.448 210 A N 1.545 124.391 122.820 0.043 0.000 1.903 210 A HA -0.321 3.999 4.320 -0.001 0.000 0.219 210 A C 2.226 179.713 177.584 -0.162 0.000 1.191 210 A CA 2.438 54.495 52.037 0.034 0.000 0.638 210 A CB -0.720 18.318 19.000 0.063 0.000 0.823 210 A HN 0.220 nan 8.150 nan 0.000 0.451 211 Q N -1.426 118.229 119.800 -0.242 0.000 2.096 211 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 211 Q C 1.850 177.734 176.000 -0.194 0.000 0.982 211 Q CA 2.515 58.104 55.803 -0.356 0.000 0.850 211 Q CB -0.671 27.972 28.738 -0.157 0.000 0.901 211 Q HN 0.760 nan 8.270 nan 0.000 0.422 212 Y N -0.517 119.615 120.300 -0.279 0.000 2.145 212 Y HA -0.276 4.274 4.550 -0.001 0.000 0.286 212 Y C 1.517 177.229 175.900 -0.314 0.000 1.145 212 Y CA 1.976 59.881 58.100 -0.324 0.000 1.148 212 Y CB -0.513 37.672 38.460 -0.458 0.000 0.981 212 Y HN 0.211 nan 8.280 nan 0.000 0.507 213 Y N -0.011 120.176 120.300 -0.187 0.000 2.242 213 Y HA -0.204 4.345 4.550 -0.001 0.000 0.291 213 Y C 2.473 178.227 175.900 -0.243 0.000 1.137 213 Y CA 1.391 59.314 58.100 -0.294 0.000 1.181 213 Y CB -0.746 37.621 38.460 -0.155 0.000 0.989 213 Y HN 0.166 nan 8.280 nan 0.000 0.527 214 I N 0.110 120.630 120.570 -0.082 0.000 2.179 214 I HA -0.356 3.814 4.170 -0.001 0.000 0.242 214 I C 1.805 177.901 176.117 -0.035 0.000 1.088 214 I CA 1.737 62.997 61.300 -0.067 0.000 1.357 214 I CB -0.521 37.370 38.000 -0.183 0.000 1.051 214 I HN 0.323 nan 8.210 nan 0.000 0.409 215 N N 0.133 118.752 118.700 -0.134 0.000 2.166 215 N HA -0.214 4.525 4.740 -0.001 0.000 0.186 215 N C 1.857 177.309 175.510 -0.097 0.000 1.019 215 N CA 0.808 53.792 53.050 -0.109 0.000 0.856 215 N CB -0.037 38.362 38.487 -0.146 0.000 0.993 215 N HN 0.348 nan 8.380 nan 0.000 0.426 216 Q N 0.443 120.104 119.800 -0.231 0.000 2.084 216 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 216 Q C 1.839 177.890 176.000 0.085 0.000 0.978 216 Q CA 1.139 56.853 55.803 -0.148 0.000 0.844 216 Q CB -0.518 27.983 28.738 -0.393 0.000 0.898 216 Q HN 0.412 nan 8.270 nan 0.000 0.426 217 F N 1.911 121.826 119.950 -0.058 0.000 2.084 217 F HA -0.170 4.357 4.527 -0.001 0.000 0.296 217 F C 2.201 178.009 175.800 0.013 0.000 1.111 217 F CA 1.536 59.533 58.000 -0.004 0.000 1.224 217 F CB -0.092 38.894 39.000 -0.023 0.000 0.991 217 F HN 0.016 nan 8.300 nan 0.000 0.471 218 E N -0.481 119.748 120.200 0.049 0.000 2.130 218 E HA -0.301 4.048 4.350 -0.001 0.000 0.196 218 E C 2.077 178.622 176.600 -0.092 0.000 0.998 218 E CA 1.751 58.121 56.400 -0.051 0.000 0.806 218 E CB -0.537 29.182 29.700 0.030 0.000 0.738 218 E HN 0.645 nan 8.360 nan 0.000 0.459 219 H N -0.859 118.145 119.070 -0.111 0.000 2.387 219 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 219 H C 1.574 176.831 175.328 -0.118 0.000 1.090 219 H CA 1.275 57.270 56.048 -0.088 0.000 1.332 219 H CB -0.191 29.542 29.762 -0.048 0.000 1.386 219 H HN 0.109 nan 8.280 nan 0.000 0.516 220 L N 0.986 122.071 121.223 -0.231 0.000 2.127 220 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 220 L C 2.099 178.763 176.870 -0.343 0.000 1.089 220 L CA 1.693 56.355 54.840 -0.296 0.000 0.757 220 L CB -0.609 41.287 42.059 -0.271 0.000 0.899 220 L HN 0.302 nan 8.230 nan 0.000 0.434 221 K N -1.592 118.591 120.400 -0.361 0.000 2.283 221 K HA -0.084 4.235 4.320 -0.001 0.000 0.202 221 K C 1.913 178.378 176.600 -0.226 0.000 1.048 221 K CA 1.258 57.380 56.287 -0.274 0.000 0.948 221 K CB -0.208 32.145 32.500 -0.246 0.000 0.742 221 K HN 0.294 nan 8.250 nan 0.000 0.458 222 T N 1.431 115.815 114.554 -0.283 0.000 2.857 222 T HA 0.033 4.382 4.350 -0.001 0.000 0.266 222 T C 0.859 175.414 174.700 -0.242 0.000 1.048 222 T CA 0.456 62.403 62.100 -0.255 0.000 1.139 222 T CB -0.037 68.636 68.868 -0.325 0.000 0.874 222 T HN 0.069 nan 8.240 nan 0.000 0.455 223 I N 2.534 122.923 120.570 -0.302 0.000 2.683 223 I HA 0.034 4.203 4.170 -0.001 0.000 0.286 223 I C 0.632 176.656 176.117 -0.156 0.000 1.175 223 I CA -0.107 61.062 61.300 -0.217 0.000 1.429 223 I CB 0.410 38.282 38.000 -0.213 0.000 1.371 223 I HN 0.035 nan 8.210 nan 0.000 0.569 224 K N 6.178 126.502 120.400 -0.126 0.000 2.350 224 K HA 0.031 4.350 4.320 -0.001 0.000 0.279 224 K C 0.328 176.865 176.600 -0.105 0.000 1.027 224 K CA 0.074 56.300 56.287 -0.102 0.000 0.969 224 K CB 0.263 32.714 32.500 -0.082 0.000 0.954 224 K HN 0.700 nan 8.250 nan 0.000 0.474 225 N N 1.225 119.872 118.700 -0.087 0.000 2.800 225 N HA -0.227 4.513 4.740 -0.001 0.000 0.250 225 N C -0.644 174.815 175.510 -0.084 0.000 1.078 225 N CA 0.792 53.794 53.050 -0.081 0.000 0.804 225 N CB -1.126 37.311 38.487 -0.083 0.000 1.135 225 N HN 0.583 nan 8.380 nan 0.000 0.565 226 I N 0.767 121.283 120.570 -0.090 0.000 2.342 226 I HA 0.179 4.348 4.170 -0.001 0.000 0.291 226 I C -0.268 175.812 176.117 -0.061 0.000 1.010 226 I CA -0.302 60.953 61.300 -0.076 0.000 1.308 226 I CB 0.663 38.604 38.000 -0.098 0.000 1.400 226 I HN 0.003 nan 8.210 nan 0.000 0.488 227 S N 8.646 124.324 115.700 -0.037 0.000 2.411 227 S HA 0.369 4.839 4.470 -0.001 0.000 0.304 227 S C 0.021 174.613 174.600 -0.014 0.000 1.098 227 S CA -0.559 57.624 58.200 -0.029 0.000 1.068 227 S CB -0.058 63.128 63.200 -0.024 0.000 1.032 227 S HN 0.344 nan 8.310 nan 0.000 0.511 228 I N 4.107 124.664 120.570 -0.021 0.000 2.396 228 I HA 0.092 4.261 4.170 -0.001 0.000 0.289 228 I C 0.963 177.113 176.117 0.056 0.000 1.056 228 I CA -0.266 61.044 61.300 0.018 0.000 1.365 228 I CB -0.022 37.958 38.000 -0.034 0.000 1.407 228 I HN 0.580 nan 8.210 nan 0.000 0.509 229 N N 4.982 123.735 118.700 0.088 0.000 2.447 229 N HA -0.014 4.726 4.740 -0.001 0.000 0.263 229 N C 1.204 176.747 175.510 0.055 0.000 1.226 229 N CA 0.489 53.536 53.050 -0.004 0.000 0.906 229 N CB 1.420 39.795 38.487 -0.188 0.000 1.060 229 N HN 0.802 nan 8.380 nan 0.000 0.468 230 G N 3.580 112.387 108.800 0.012 0.000 2.587 230 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.217 230 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.217 230 G C 1.743 176.697 174.900 0.090 0.000 1.240 230 G CA 0.982 46.109 45.100 0.046 0.000 0.794 230 G HN 0.761 nan 8.290 nan 0.000 0.580 231 C N -0.445 118.892 119.300 0.063 0.000 2.349 231 C HA -0.168 4.291 4.460 -0.001 0.000 0.274 231 C C 2.504 177.661 174.990 0.279 0.000 1.178 231 C CA 1.010 60.134 59.018 0.176 0.000 1.769 231 C CB -1.443 26.355 27.740 0.095 0.000 2.047 231 C HN 0.548 nan 8.230 nan 0.000 0.448 232 Y N 0.263 120.604 120.300 0.068 0.000 2.114 232 Y HA -0.308 4.242 4.550 -0.001 0.000 0.282 232 Y C 2.434 178.320 175.900 -0.024 0.000 1.165 232 Y CA 1.466 59.563 58.100 -0.005 0.000 1.148 232 Y CB -0.502 37.963 38.460 0.008 0.000 0.972 232 Y HN 0.395 nan 8.280 nan 0.000 0.504 233 D N 0.314 120.896 120.400 0.303 0.000 2.221 233 D HA -0.179 4.461 4.640 -0.001 0.000 0.204 233 D C 1.836 178.251 176.300 0.191 0.000 0.982 233 D CA 0.711 54.899 54.000 0.312 0.000 0.857 233 D CB -0.122 40.889 40.800 0.352 0.000 0.934 233 D HN 0.172 nan 8.370 nan 0.000 0.475 234 L N 0.320 121.659 121.223 0.194 0.000 2.127 234 L HA 0.116 4.455 4.340 -0.001 0.000 0.203 234 L C 2.092 179.126 176.870 0.274 0.000 1.080 234 L CA 1.475 56.426 54.840 0.185 0.000 0.768 234 L CB -0.529 41.603 42.059 0.121 0.000 0.924 234 L HN 0.020 nan 8.230 nan 0.000 0.444 235 E N -0.484 119.898 120.200 0.303 0.000 2.106 235 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 235 E C 2.265 178.943 176.600 0.130 0.000 0.984 235 E CA 1.175 57.689 56.400 0.191 0.000 0.806 235 E CB -0.064 29.649 29.700 0.022 0.000 0.750 235 E HN 0.558 nan 8.360 nan 0.000 0.458 236 I N 1.224 121.776 120.570 -0.030 0.000 2.353 236 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 236 I C 2.434 178.523 176.117 -0.047 0.000 1.119 236 I CA 0.510 61.699 61.300 -0.185 0.000 1.417 236 I CB -0.240 37.356 38.000 -0.673 0.000 1.078 236 I HN 0.172 nan 8.210 nan 0.000 0.421 237 N N 0.412 119.140 118.700 0.047 0.000 2.244 237 N HA -0.240 4.499 4.740 -0.001 0.000 0.183 237 N C 1.940 177.515 175.510 0.107 0.000 1.016 237 N CA 1.329 54.433 53.050 0.090 0.000 0.866 237 N CB -0.021 38.537 38.487 0.118 0.000 0.980 237 N HN 0.436 nan 8.380 nan 0.000 0.430 238 Y N 1.381 121.696 120.300 0.026 0.000 2.200 238 Y HA -0.037 4.513 4.550 -0.001 0.000 0.290 238 Y C 2.176 178.070 175.900 -0.010 0.000 1.137 238 Y CA 1.214 59.325 58.100 0.018 0.000 1.163 238 Y CB -0.588 37.907 38.460 0.057 0.000 0.988 238 Y HN -0.053 nan 8.280 nan 0.000 0.518 239 L N 0.484 121.661 121.223 -0.077 0.000 2.131 239 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 239 L C 2.471 179.272 176.870 -0.116 0.000 1.092 239 L CA 1.567 56.291 54.840 -0.192 0.000 0.759 239 L CB -0.518 41.520 42.059 -0.036 0.000 0.903 239 L HN 0.202 nan 8.230 nan 0.000 0.435 240 K N -0.593 119.779 120.400 -0.047 0.000 2.057 240 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 240 K C 2.271 178.906 176.600 0.058 0.000 1.049 240 K CA 1.081 57.385 56.287 0.029 0.000 0.931 240 K CB -0.055 32.466 32.500 0.035 0.000 0.714 240 K HN 0.271 nan 8.250 nan 0.000 0.440 241 Q N 0.733 120.505 119.800 -0.046 0.000 2.020 241 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 241 Q C 2.214 178.158 176.000 -0.093 0.000 0.982 241 Q CA 1.402 57.165 55.803 -0.066 0.000 0.838 241 Q CB -0.364 28.299 28.738 -0.125 0.000 0.899 241 Q HN 0.390 nan 8.270 nan 0.000 0.423 242 I N 0.251 120.669 120.570 -0.252 0.000 2.423 242 I HA -0.295 3.874 4.170 -0.001 0.000 0.254 242 I C 2.286 178.396 176.117 -0.011 0.000 1.151 242 I CA 1.029 62.217 61.300 -0.187 0.000 1.421 242 I CB -0.264 37.515 38.000 -0.368 0.000 1.079 242 I HN 0.183 nan 8.210 nan 0.000 0.431 243 Y N 1.775 122.022 120.300 -0.089 0.000 2.163 243 Y HA -0.287 4.262 4.550 -0.001 0.000 0.288 243 Y C 2.524 178.415 175.900 -0.015 0.000 1.136 243 Y CA 1.657 59.729 58.100 -0.047 0.000 1.147 243 Y CB -0.371 38.060 38.460 -0.048 0.000 0.987 243 Y HN 0.167 nan 8.280 nan 0.000 0.509 244 Q N -1.036 118.714 119.800 -0.084 0.000 2.226 244 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 244 Q C 2.033 177.973 176.000 -0.100 0.000 0.975 244 Q CA 1.611 57.338 55.803 -0.127 0.000 0.866 244 Q CB -0.397 28.370 28.738 0.049 0.000 0.915 244 Q HN 0.592 nan 8.270 nan 0.000 0.440 245 F N 0.986 120.826 119.950 -0.184 0.000 2.163 245 F HA -0.095 4.432 4.527 -0.001 0.000 0.297 245 F C 1.621 177.304 175.800 -0.195 0.000 1.094 245 F CA 1.076 58.987 58.000 -0.149 0.000 1.290 245 F CB -0.083 38.856 39.000 -0.101 0.000 1.017 245 F HN -0.063 nan 8.300 nan 0.000 0.483 246 L N -0.557 120.484 121.223 -0.302 0.000 2.141 246 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 246 L C 2.230 178.858 176.870 -0.404 0.000 1.094 246 L CA 1.501 56.101 54.840 -0.401 0.000 0.763 246 L CB -1.172 40.745 42.059 -0.236 0.000 0.908 246 L HN 0.185 nan 8.230 nan 0.000 0.437 247 T N -0.928 113.361 114.554 -0.442 0.000 2.668 247 T HA -0.103 4.247 4.350 -0.001 0.000 0.258 247 T C 1.014 175.559 174.700 -0.258 0.000 1.051 247 T CA 1.187 63.061 62.100 -0.377 0.000 1.155 247 T CB -0.048 68.532 68.868 -0.480 0.000 0.864 247 T HN 0.298 nan 8.240 nan 0.000 0.413 248 D N 0.744 121.010 120.400 -0.223 0.000 2.463 248 D HA 0.138 4.778 4.640 -0.001 0.000 0.224 248 D C 0.248 176.452 176.300 -0.161 0.000 1.174 248 D CA -0.072 53.838 54.000 -0.150 0.000 0.829 248 D CB 0.308 41.058 40.800 -0.083 0.000 0.993 248 D HN 0.108 nan 8.370 nan 0.000 0.497 249 K N 1.533 121.747 120.400 -0.311 0.000 2.938 249 K HA -0.196 4.124 4.320 -0.001 0.000 0.250 249 K C 0.200 176.756 176.600 -0.073 0.000 0.939 249 K CA 0.259 56.298 56.287 -0.413 0.000 0.694 249 K CB -1.573 30.749 32.500 -0.297 0.000 1.267 249 K HN 0.340 nan 8.250 nan 0.000 0.483 250 N N 1.239 119.968 118.700 0.047 0.000 2.497 250 N HA 0.018 4.758 4.740 -0.001 0.000 0.268 250 N C 1.108 176.794 175.510 0.292 0.000 1.171 250 N CA 0.108 53.240 53.050 0.138 0.000 0.948 250 N CB 0.613 39.155 38.487 0.091 0.000 1.069 250 N HN 0.264 nan 8.380 nan 0.000 0.460 251 I N 2.772 123.468 120.570 0.209 0.000 2.500 251 I HA -0.189 3.980 4.170 -0.001 0.000 0.252 251 I C 1.094 177.288 176.117 0.129 0.000 1.142 251 I CA 0.859 62.268 61.300 0.181 0.000 1.451 251 I CB 0.077 38.149 38.000 0.121 0.000 1.093 251 I HN 0.511 nan 8.210 nan 0.000 0.430 252 D N 0.615 121.077 120.400 0.104 0.000 2.116 252 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 252 D C 2.375 178.718 176.300 0.071 0.000 0.998 252 D CA 1.600 55.646 54.000 0.076 0.000 0.836 252 D CB -0.061 40.776 40.800 0.061 0.000 0.951 252 D HN 0.251 nan 8.370 nan 0.000 0.449 253 S N -0.734 115.016 115.700 0.085 0.000 2.374 253 S HA -0.218 4.251 4.470 -0.001 0.000 0.227 253 S C 1.828 176.415 174.600 -0.022 0.000 1.037 253 S CA 0.915 59.147 58.200 0.053 0.000 1.024 253 S CB -0.455 62.803 63.200 0.097 0.000 0.861 253 S HN 0.379 nan 8.310 nan 0.000 0.456 254 Y N 2.139 122.320 120.300 -0.199 0.000 2.181 254 Y HA -0.067 4.482 4.550 -0.001 0.000 0.288 254 Y C 1.894 177.657 175.900 -0.227 0.000 1.146 254 Y CA 1.165 58.991 58.100 -0.457 0.000 1.164 254 Y CB -0.436 37.486 38.460 -0.897 0.000 0.982 254 Y HN 0.147 nan 8.280 nan 0.000 0.515 255 L N 0.006 121.298 121.223 0.115 0.000 2.012 255 L HA -0.297 4.042 4.340 -0.001 0.000 0.210 255 L C 2.133 179.019 176.870 0.027 0.000 1.073 255 L CA 2.040 56.940 54.840 0.099 0.000 0.748 255 L CB -0.857 41.255 42.059 0.089 0.000 0.891 255 L HN 0.320 nan 8.230 nan 0.000 0.431 256 N N -0.089 118.618 118.700 0.012 0.000 2.061 256 N HA -0.233 4.506 4.740 -0.001 0.000 0.193 256 N C 1.924 177.441 175.510 0.011 0.000 1.030 256 N CA 1.152 54.210 53.050 0.014 0.000 0.856 256 N CB -0.208 38.288 38.487 0.015 0.000 1.023 256 N HN 0.355 nan 8.380 nan 0.000 0.424 257 A N 0.913 123.691 122.820 -0.070 0.000 1.883 257 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 257 A C 2.432 180.070 177.584 0.091 0.000 1.186 257 A CA 1.369 53.378 52.037 -0.046 0.000 0.624 257 A CB -0.823 17.942 19.000 -0.393 0.000 0.822 257 A HN 0.124 nan 8.150 nan 0.000 0.444 258 V N 0.539 120.425 119.914 -0.046 0.000 2.427 258 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 258 V C 2.323 178.474 176.094 0.096 0.000 1.051 258 V CA 2.173 64.491 62.300 0.030 0.000 1.048 258 V CB -1.125 30.721 31.823 0.038 0.000 0.666 258 V HN 0.763 nan 8.190 nan 0.000 0.456 259 N N -0.074 118.672 118.700 0.076 0.000 2.120 259 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 259 N C 1.882 177.438 175.510 0.075 0.000 1.024 259 N CA 1.175 54.270 53.050 0.073 0.000 0.852 259 N CB 0.022 38.540 38.487 0.051 0.000 1.003 259 N HN 0.292 nan 8.380 nan 0.000 0.424 260 I N 1.756 122.384 120.570 0.096 0.000 2.127 260 I HA -0.271 3.898 4.170 -0.001 0.000 0.241 260 I C 2.281 178.479 176.117 0.134 0.000 1.075 260 I CA 1.181 62.532 61.300 0.085 0.000 1.334 260 I CB -1.194 36.924 38.000 0.196 0.000 1.040 260 I HN 0.265 nan 8.210 nan 0.000 0.405 261 I N 1.132 121.818 120.570 0.193 0.000 2.236 261 I HA -0.383 3.786 4.170 -0.001 0.000 0.249 261 I C 2.371 178.673 176.117 0.308 0.000 1.102 261 I CA 1.901 63.325 61.300 0.206 0.000 1.365 261 I CB -0.550 37.491 38.000 0.067 0.000 1.051 261 I HN 0.372 nan 8.210 nan 0.000 0.420 262 N N 1.367 120.197 118.700 0.215 0.000 2.084 262 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 262 N C 1.779 177.350 175.510 0.101 0.000 1.030 262 N CA 1.491 54.655 53.050 0.190 0.000 0.849 262 N CB -0.086 38.481 38.487 0.133 0.000 1.012 262 N HN 0.102 nan 8.380 nan 0.000 0.423 263 I N 0.264 120.842 120.570 0.014 0.000 2.248 263 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 263 I C 1.548 177.586 176.117 -0.131 0.000 1.107 263 I CA 1.072 62.309 61.300 -0.106 0.000 1.373 263 I CB -1.320 36.545 38.000 -0.225 0.000 1.055 263 I HN 0.133 nan 8.210 nan 0.000 0.418 264 F N 1.094 121.053 119.950 0.015 0.000 2.216 264 F HA -0.196 4.331 4.527 -0.001 0.000 0.300 264 F C 2.527 178.304 175.800 -0.039 0.000 1.085 264 F CA 1.477 59.476 58.000 -0.002 0.000 1.326 264 F CB -0.550 38.455 39.000 0.008 0.000 1.027 264 F HN 0.090 nan 8.300 nan 0.000 0.497 265 K N 0.406 120.852 120.400 0.077 0.000 2.031 265 K HA -0.123 4.196 4.320 -0.001 0.000 0.205 265 K C 2.060 178.605 176.600 -0.091 0.000 1.049 265 K CA 1.120 57.295 56.287 -0.186 0.000 0.939 265 K CB -0.110 32.104 32.500 -0.476 0.000 0.717 265 K HN 0.060 nan 8.250 nan 0.000 0.438 266 I N 2.536 123.076 120.570 -0.051 0.000 2.208 266 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 266 I C 2.315 178.410 176.117 -0.037 0.000 1.097 266 I CA 1.443 62.719 61.300 -0.040 0.000 1.363 266 I CB -0.904 37.076 38.000 -0.033 0.000 1.051 266 I HN 0.366 nan 8.210 nan 0.000 0.413 267 I N -1.989 118.560 120.570 -0.036 0.000 3.684 267 I HA 0.356 4.526 4.170 -0.001 0.000 0.304 267 I C 1.414 177.528 176.117 -0.005 0.000 1.278 267 I CA 0.753 62.036 61.300 -0.028 0.000 1.272 267 I CB -0.168 37.804 38.000 -0.047 0.000 1.029 267 I HN 0.294 nan 8.210 nan 0.000 0.458 268 G N 1.719 110.517 108.800 -0.003 0.000 2.176 268 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.232 268 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.232 268 G C 0.112 175.022 174.900 0.017 0.000 0.986 268 G CA -0.285 44.813 45.100 -0.003 0.000 0.643 268 G HN 0.316 nan 8.290 nan 0.000 0.522 269 K N 1.671 122.116 120.400 0.074 0.000 2.121 269 K HA 0.233 4.553 4.320 -0.001 0.000 0.235 269 K C 1.406 178.022 176.600 0.026 0.000 1.200 269 K CA -0.134 56.204 56.287 0.084 0.000 1.115 269 K CB 0.535 33.182 32.500 0.245 0.000 1.474 269 K HN 0.410 nan 8.250 nan 0.000 0.295 270 E N 1.705 121.893 120.200 -0.020 0.000 2.021 270 E HA -0.219 4.130 4.350 -0.001 0.000 0.200 270 E C 0.978 177.519 176.600 -0.099 0.000 1.015 270 E CA 1.565 57.938 56.400 -0.045 0.000 0.824 270 E CB 0.136 29.808 29.700 -0.047 0.000 0.762 270 E HN 0.467 nan 8.360 nan 0.000 0.454 271 D N 0.607 120.926 120.400 -0.136 0.000 2.104 271 D HA -0.145 4.495 4.640 -0.001 0.000 0.194 271 D C 2.062 178.210 176.300 -0.253 0.000 0.994 271 D CA 0.672 54.551 54.000 -0.202 0.000 0.830 271 D CB -0.228 40.467 40.800 -0.175 0.000 0.959 271 D HN 0.133 nan 8.370 nan 0.000 0.452 272 I N 1.100 121.512 120.570 -0.264 0.000 2.264 272 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 272 I C 2.383 178.236 176.117 -0.441 0.000 1.111 272 I CA 1.225 62.253 61.300 -0.453 0.000 1.382 272 I CB -1.313 36.243 38.000 -0.740 0.000 1.060 272 I HN 0.224 nan 8.210 nan 0.000 0.418 273 H N 1.913 120.786 119.070 -0.329 0.000 2.293 273 H HA -0.184 4.372 4.556 -0.001 0.000 0.300 273 H C 2.473 177.651 175.328 -0.250 0.000 1.082 273 H CA 2.075 57.993 56.048 -0.216 0.000 1.308 273 H CB 0.005 29.704 29.762 -0.106 0.000 1.375 273 H HN 0.193 nan 8.280 nan 0.000 0.495 274 R N 0.331 120.599 120.500 -0.387 0.000 2.096 274 R HA -0.164 4.176 4.340 -0.001 0.000 0.240 274 R C 2.728 178.764 176.300 -0.439 0.000 1.139 274 R CA 1.891 57.524 56.100 -0.780 0.000 0.952 274 R CB -0.487 29.224 30.300 -0.981 0.000 0.854 274 R HN 0.236 nan 8.270 nan 0.000 0.436 275 S N 0.415 115.898 115.700 -0.361 0.000 2.351 275 S HA -0.117 4.352 4.470 -0.001 0.000 0.220 275 S C 2.007 176.458 174.600 -0.248 0.000 1.035 275 S CA 1.564 59.600 58.200 -0.274 0.000 1.031 275 S CB -0.281 62.747 63.200 -0.287 0.000 0.928 275 S HN 0.426 nan 8.310 nan 0.000 0.433 276 L N 1.099 122.106 121.223 -0.359 0.000 2.275 276 L HA -0.027 4.313 4.340 -0.001 0.000 0.215 276 L C 2.334 179.073 176.870 -0.217 0.000 1.119 276 L CA 0.443 55.050 54.840 -0.388 0.000 0.790 276 L CB -0.493 41.150 42.059 -0.694 0.000 0.919 276 L HN 0.260 nan 8.230 nan 0.000 0.443 277 V N 0.017 119.812 119.914 -0.198 0.000 2.283 277 V HA -0.219 3.901 4.120 -0.001 0.000 0.243 277 V C 2.263 178.418 176.094 0.103 0.000 1.039 277 V CA 1.634 63.914 62.300 -0.032 0.000 1.016 277 V CB -0.360 31.491 31.823 0.046 0.000 0.650 277 V HN 0.447 nan 8.190 nan 0.000 0.449 278 E N -0.248 120.058 120.200 0.177 0.000 2.267 278 E HA -0.280 4.069 4.350 -0.001 0.000 0.197 278 E C 2.112 178.787 176.600 0.124 0.000 0.998 278 E CA 1.334 57.934 56.400 0.334 0.000 0.830 278 E CB -0.028 29.838 29.700 0.275 0.000 0.751 278 E HN 0.680 nan 8.360 nan 0.000 0.491 279 E N 0.540 120.765 120.200 0.043 0.000 2.051 279 E HA -0.134 4.216 4.350 -0.001 0.000 0.189 279 E C 2.022 178.649 176.600 0.044 0.000 0.979 279 E CA 0.251 56.673 56.400 0.036 0.000 0.803 279 E CB 0.091 29.811 29.700 0.033 0.000 0.761 279 E HN 0.101 nan 8.360 nan 0.000 0.451 280 L N 0.952 122.211 121.223 0.060 0.000 2.191 280 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 280 L C 2.075 178.943 176.870 -0.004 0.000 1.103 280 L CA 1.712 56.571 54.840 0.032 0.000 0.769 280 L CB -0.574 41.502 42.059 0.027 0.000 0.908 280 L HN 0.104 nan 8.230 nan 0.000 0.438 281 T N -0.310 114.208 114.554 -0.061 0.000 2.643 281 T HA -0.191 4.159 4.350 -0.001 0.000 0.264 281 T C 1.849 176.473 174.700 -0.126 0.000 1.045 281 T CA 1.875 63.866 62.100 -0.181 0.000 1.155 281 T CB -0.101 68.423 68.868 -0.574 0.000 0.863 281 T HN 0.346 nan 8.240 nan 0.000 0.420 282 K N 0.764 121.103 120.400 -0.102 0.000 2.009 282 K HA -0.043 4.276 4.320 -0.001 0.000 0.210 282 K C 2.263 178.865 176.600 0.004 0.000 1.049 282 K CA 1.146 57.411 56.287 -0.037 0.000 0.929 282 K CB -0.372 32.127 32.500 -0.001 0.000 0.714 282 K HN 0.196 nan 8.250 nan 0.000 0.440 283 I N 1.263 121.843 120.570 0.017 0.000 2.361 283 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 283 I C 1.583 177.748 176.117 0.080 0.000 1.133 283 I CA 1.684 63.006 61.300 0.038 0.000 1.413 283 I CB -0.379 37.636 38.000 0.026 0.000 1.073 283 I HN 0.052 nan 8.210 nan 0.000 0.424 284 S N 1.135 116.895 115.700 0.099 0.000 2.387 284 S HA -0.001 4.469 4.470 -0.001 0.000 0.226 284 S C 2.180 176.882 174.600 0.170 0.000 1.026 284 S CA 1.039 59.351 58.200 0.187 0.000 0.972 284 S CB -0.213 63.124 63.200 0.229 0.000 0.814 284 S HN 0.662 nan 8.310 nan 0.000 0.477 285 A N 2.304 125.176 122.820 0.086 0.000 1.851 285 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 285 A C 1.896 179.525 177.584 0.076 0.000 1.195 285 A CA 1.551 53.627 52.037 0.064 0.000 0.622 285 A CB -0.599 18.410 19.000 0.015 0.000 0.831 285 A HN 0.458 nan 8.150 nan 0.000 0.444 286 K N -0.356 120.079 120.400 0.058 0.000 2.442 286 K HA -0.113 4.206 4.320 -0.001 0.000 0.200 286 K C 0.799 177.438 176.600 0.065 0.000 1.045 286 K CA 1.111 57.428 56.287 0.049 0.000 0.937 286 K CB 0.017 32.535 32.500 0.032 0.000 0.757 286 K HN 0.390 nan 8.250 nan 0.000 0.474 287 E N 0.279 120.546 120.200 0.112 0.000 2.501 287 E HA 0.042 4.391 4.350 -0.001 0.000 0.201 287 E C -0.463 176.300 176.600 0.272 0.000 1.016 287 E CA 0.045 56.531 56.400 0.143 0.000 0.920 287 E CB 0.651 30.423 29.700 0.120 0.000 1.023 287 E HN 0.056 nan 8.360 nan 0.000 0.474 288 K N -0.010 120.519 120.400 0.215 0.000 3.181 288 K HA -0.178 4.141 4.320 -0.001 0.000 0.269 288 K C -0.554 176.182 176.600 0.226 0.000 1.097 288 K CA 0.559 56.948 56.287 0.170 0.000 0.783 288 K CB -2.055 30.511 32.500 0.110 0.000 1.267 288 K HN 0.054 nan 8.250 nan 0.000 0.484 289 F N -0.656 119.312 119.950 0.032 0.000 2.620 289 F HA 0.412 4.938 4.527 -0.001 0.000 0.320 289 F C 0.462 176.263 175.800 0.002 0.000 1.069 289 F CA -0.580 57.432 58.000 0.020 0.000 0.953 289 F CB 2.065 41.101 39.000 0.061 0.000 1.322 289 F HN -0.138 nan 8.300 nan 0.000 0.479 290 T N 3.683 118.304 114.554 0.112 0.000 2.934 290 T HA 0.348 4.697 4.350 -0.001 0.000 0.328 290 T C -2.580 172.173 174.700 0.089 0.000 1.068 290 T CA -1.135 61.001 62.100 0.061 0.000 1.018 290 T CB 1.012 69.870 68.868 -0.017 0.000 1.009 290 T HN 0.218 nan 8.240 nan 0.000 0.471 291 P HA 0.174 nan 4.420 nan 0.000 0.269 291 P C -2.629 174.732 177.300 0.103 0.000 1.211 291 P CA -1.002 62.205 63.100 0.177 0.000 0.781 291 P CB -0.332 31.473 31.700 0.176 0.000 0.877 292 P HA -0.096 nan 4.420 nan 0.000 0.270 292 P C 1.210 178.530 177.300 0.034 0.000 1.216 292 P CA 0.213 63.353 63.100 0.068 0.000 0.788 292 P CB 0.263 32.019 31.700 0.094 0.000 0.883 293 K N 1.856 122.258 120.400 0.003 0.000 2.152 293 K HA -0.205 4.114 4.320 -0.001 0.000 0.206 293 K C 1.406 177.962 176.600 -0.072 0.000 1.048 293 K CA 1.524 57.794 56.287 -0.028 0.000 0.933 293 K CB -0.402 32.077 32.500 -0.035 0.000 0.721 293 K HN 0.463 nan 8.250 nan 0.000 0.447 294 E N 1.881 122.029 120.200 -0.086 0.000 2.028 294 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 294 E C 2.274 178.750 176.600 -0.207 0.000 0.984 294 E CA 1.117 57.376 56.400 -0.235 0.000 0.800 294 E CB -0.896 28.698 29.700 -0.177 0.000 0.758 294 E HN 0.158 nan 8.360 nan 0.000 0.448 295 V N 1.877 121.815 119.914 0.040 0.000 2.250 295 V HA -0.276 3.843 4.120 -0.001 0.000 0.250 295 V C 2.742 178.917 176.094 0.134 0.000 1.060 295 V CA 2.586 64.990 62.300 0.173 0.000 1.030 295 V CB -0.975 30.939 31.823 0.151 0.000 0.643 295 V HN 0.476 nan 8.190 nan 0.000 0.445 296 T N -1.676 112.916 114.554 0.063 0.000 3.007 296 T HA -0.175 4.175 4.350 -0.001 0.000 0.270 296 T C 1.643 176.378 174.700 0.058 0.000 1.107 296 T CA 1.560 63.699 62.100 0.065 0.000 1.118 296 T CB -0.183 68.703 68.868 0.030 0.000 0.889 296 T HN 0.294 nan 8.240 nan 0.000 0.506 297 M N -0.455 119.113 119.600 -0.053 0.000 2.236 297 M HA 0.195 4.674 4.480 -0.001 0.000 0.266 297 M C 1.456 177.685 176.300 -0.119 0.000 1.070 297 M CA 1.403 56.624 55.300 -0.131 0.000 1.137 297 M CB -0.509 31.927 32.600 -0.274 0.000 1.378 297 M HN 0.422 nan 8.290 nan 0.000 0.426 298 Y N -1.900 118.379 120.300 -0.035 0.000 2.163 298 Y HA -0.301 4.249 4.550 -0.001 0.000 0.288 298 Y C 2.231 178.007 175.900 -0.206 0.000 1.136 298 Y CA 1.348 59.306 58.100 -0.238 0.000 1.147 298 Y CB -0.626 37.753 38.460 -0.134 0.000 0.987 298 Y HN 0.204 nan 8.280 nan 0.000 0.509 299 Y N 1.645 122.015 120.300 0.116 0.000 1.956 299 Y HA -0.419 4.131 4.550 -0.001 0.000 0.258 299 Y C 2.237 178.193 175.900 0.093 0.000 1.152 299 Y CA 2.270 60.458 58.100 0.146 0.000 1.093 299 Y CB -0.673 37.852 38.460 0.108 0.000 0.945 299 Y HN 0.134 nan 8.280 nan 0.000 0.488 300 E N -0.054 120.205 120.200 0.099 0.000 2.130 300 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 300 E C 2.119 178.690 176.600 -0.048 0.000 0.998 300 E CA 1.330 57.727 56.400 -0.005 0.000 0.806 300 E CB -0.439 29.291 29.700 0.050 0.000 0.738 300 E HN 0.430 nan 8.360 nan 0.000 0.459 301 N N -0.462 118.201 118.700 -0.062 0.000 2.120 301 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 301 N C 1.413 176.888 175.510 -0.059 0.000 1.024 301 N CA 1.220 54.215 53.050 -0.090 0.000 0.852 301 N CB -0.041 38.357 38.487 -0.149 0.000 1.003 301 N HN 0.168 nan 8.380 nan 0.000 0.424 302 Y N 1.246 121.540 120.300 -0.010 0.000 2.109 302 Y HA 0.031 4.580 4.550 -0.001 0.000 0.281 302 Y C 1.332 177.154 175.900 -0.131 0.000 1.113 302 Y CA 0.268 58.331 58.100 -0.062 0.000 1.098 302 Y CB -0.948 37.465 38.460 -0.079 0.000 0.996 302 Y HN -0.242 nan 8.280 nan 0.000 0.485 303 V N 1.037 120.904 119.914 -0.078 0.000 2.278 303 V HA 0.228 4.348 4.120 -0.001 0.000 0.235 303 V C 0.587 176.625 176.094 -0.094 0.000 1.281 303 V CA 1.106 63.298 62.300 -0.180 0.000 1.351 303 V CB -1.607 29.952 31.823 -0.441 0.000 1.411 303 V HN 0.561 nan 8.190 nan 0.000 0.491 304 A N 4.032 126.831 122.820 -0.035 0.000 3.137 304 A HA 0.103 4.423 4.320 -0.001 0.000 0.192 304 A C 1.006 178.593 177.584 0.005 0.000 1.546 304 A CA 0.398 52.426 52.037 -0.015 0.000 1.366 304 A CB -0.347 18.645 19.000 -0.013 0.000 1.113 304 A HN 0.703 nan 8.150 nan 0.000 0.391 305 I N -2.302 118.283 120.570 0.025 0.000 3.891 305 I HA 0.509 4.678 4.170 -0.001 0.000 0.331 305 I C 0.700 176.843 176.117 0.043 0.000 1.406 305 I CA 1.114 62.437 61.300 0.038 0.000 1.139 305 I CB 0.672 38.705 38.000 0.055 0.000 1.056 305 I HN 0.521 nan 8.210 nan 0.000 0.399 306 E N 0.833 121.048 120.200 0.025 0.000 3.952 306 E HA -0.015 4.335 4.350 -0.001 0.000 0.223 306 E C 0.490 177.082 176.600 -0.014 0.000 1.295 306 E CA 0.499 56.903 56.400 0.007 0.000 1.670 306 E CB 0.402 30.102 29.700 -0.001 0.000 1.588 306 E HN 0.346 nan 8.360 nan 0.000 0.664 307 N N 0.766 119.443 118.700 -0.039 0.000 2.124 307 N HA -0.229 4.511 4.740 -0.001 0.000 0.216 307 N C 0.047 175.517 175.510 -0.067 0.000 0.473 307 N CA 2.013 55.032 53.050 -0.052 0.000 4.165 307 N CB -1.335 37.133 38.487 -0.031 0.000 0.769 307 N HN 0.348 nan 8.380 nan 0.000 0.240 308 N N 2.088 120.753 118.700 -0.058 0.000 2.648 308 N HA 0.307 5.046 4.740 -0.001 0.000 0.261 308 N C -2.890 172.603 175.510 -0.030 0.000 1.138 308 N CA -0.937 52.053 53.050 -0.101 0.000 0.804 308 N CB 1.495 39.886 38.487 -0.159 0.000 1.237 308 N HN 0.166 nan 8.380 nan 0.000 0.532 309 P HA 0.350 nan 4.420 nan 0.000 0.276 309 P C -0.329 177.068 177.300 0.161 0.000 1.244 309 P CA -0.487 62.624 63.100 0.019 0.000 0.801 309 P CB 1.547 33.203 31.700 -0.074 0.000 1.006 310 I N 3.369 123.961 120.570 0.037 0.000 2.395 310 I HA 0.241 4.411 4.170 -0.001 0.000 0.289 310 I C -1.416 174.570 176.117 -0.218 0.000 1.023 310 I CA -2.119 59.096 61.300 -0.143 0.000 1.350 310 I CB -0.250 37.554 38.000 -0.326 0.000 1.409 310 I HN 0.302 nan 8.210 nan 0.000 0.507 311 P HA 0.042 nan 4.420 nan 0.000 0.270 311 P C -0.309 176.814 177.300 -0.294 0.000 1.223 311 P CA -0.480 62.496 63.100 -0.205 0.000 0.785 311 P CB 0.644 32.270 31.700 -0.123 0.000 0.923 312 E N 0.868 120.945 120.200 -0.204 0.000 2.415 312 E HA 0.209 4.558 4.350 -0.001 0.000 0.262 312 E C -0.708 175.784 176.600 -0.181 0.000 1.038 312 E CA -0.147 56.144 56.400 -0.182 0.000 0.921 312 E CB 0.167 29.796 29.700 -0.119 0.000 0.950 312 E HN 0.322 nan 8.360 nan 0.000 0.438 313 I N 3.688 124.156 120.570 -0.170 0.000 2.500 313 I HA 0.250 4.419 4.170 -0.001 0.000 0.286 313 I C -0.760 175.313 176.117 -0.072 0.000 1.063 313 I CA -0.934 60.285 61.300 -0.134 0.000 1.062 313 I CB 1.808 39.687 38.000 -0.201 0.000 1.223 313 I HN 0.352 nan 8.210 nan 0.000 0.435 314 K N 5.256 125.643 120.400 -0.023 0.000 2.138 314 K HA 0.627 4.946 4.320 -0.001 0.000 0.263 314 K C -0.675 175.927 176.600 0.003 0.000 0.965 314 K CA -0.420 55.863 56.287 -0.007 0.000 0.868 314 K CB 1.454 33.971 32.500 0.028 0.000 1.083 314 K HN 0.465 nan 8.250 nan 0.000 0.443 315 E N 0.000 120.198 120.200 -0.003 0.000 2.725 315 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 315 E CA 0.000 56.406 56.400 0.010 0.000 0.976 315 E CB 0.000 29.702 29.700 0.004 0.000 0.812 315 E HN 0.000 nan 8.360 nan 0.000 0.440