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 3hnt_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGTV LARPGTSVKM ScKASGYSFT NYWMHWVKQR PGQGLEWIGS DATA SEQUENCE IYPGNSDTNY KQKFKGKAKL TAVTSASTAY MEVNSLTNED SAVYYcTRFG DATA SEQUENCE NYVPFAYWGQ GTLVTVSAAT TTAPSVYPLV PGCSDTSGSS VTLGcLVKGY DATA SEQUENCE FPEPVTVKWN YGALSSGVRT VSSVLQSGFY SLSSLVTVPS STWPSQTVIc DATA SEQUENCE NVAHPASKTE LIKRIEPRIP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.566 176.600 -0.057 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 V N 3.302 123.115 119.914 -0.169 0.000 2.521 2 V HA 0.201 4.311 4.120 -0.017 0.000 0.286 2 V C -0.137 175.872 176.094 -0.141 0.000 1.034 2 V CA 0.853 62.984 62.300 -0.281 0.000 1.045 2 V CB 0.820 32.039 31.823 -1.007 0.000 0.974 2 V HN 0.281 nan 8.190 nan 0.000 0.480 3 Q N 4.517 124.294 119.800 -0.039 0.000 2.372 3 Q HA 0.627 4.957 4.340 -0.017 0.000 0.273 3 Q C -1.380 174.636 176.000 0.027 0.000 1.078 3 Q CA -0.762 55.045 55.803 0.008 0.000 0.806 3 Q CB 2.923 31.663 28.738 0.004 0.000 1.332 3 Q HN 0.616 nan 8.270 nan 0.000 0.435 4 L N 2.689 123.936 121.223 0.040 0.000 2.345 4 L HA 0.371 4.700 4.340 -0.017 0.000 0.274 4 L C -0.717 176.158 176.870 0.009 0.000 0.999 4 L CA -0.694 54.159 54.840 0.021 0.000 0.849 4 L CB 1.575 43.644 42.059 0.016 0.000 1.220 4 L HN 0.431 nan 8.230 nan 0.000 0.422 5 Q N 3.417 123.204 119.800 -0.021 0.000 2.372 5 Q HA 0.338 4.668 4.340 -0.017 0.000 0.259 5 Q C -0.933 175.050 176.000 -0.029 0.000 0.993 5 Q CA -0.121 55.671 55.803 -0.019 0.000 0.854 5 Q CB 1.245 29.966 28.738 -0.029 0.000 1.231 5 Q HN 0.484 nan 8.270 nan 0.000 0.462 6 Q N 1.313 121.107 119.800 -0.009 0.000 2.205 6 Q HA 0.518 4.847 4.340 -0.017 0.000 0.249 6 Q C -0.207 175.799 176.000 0.009 0.000 0.948 6 Q CA -0.708 55.098 55.803 0.006 0.000 0.895 6 Q CB 1.435 30.184 28.738 0.018 0.000 1.249 6 Q HN 0.855 nan 8.270 nan 0.000 0.458 7 S N -0.154 115.562 115.700 0.028 0.000 2.608 7 S HA 0.411 4.871 4.470 -0.017 0.000 0.261 7 S C 0.484 175.089 174.600 0.008 0.000 1.314 7 S CA -0.597 57.615 58.200 0.019 0.000 0.992 7 S CB 0.576 63.798 63.200 0.036 0.000 0.935 7 S HN 0.703 nan 8.310 nan 0.000 0.564 8 G N -0.309 108.488 108.800 -0.005 0.000 2.616 8 G HA2 0.414 4.364 3.960 -0.017 0.000 0.268 8 G HA3 0.414 4.364 3.960 -0.017 0.000 0.268 8 G C 0.016 174.901 174.900 -0.024 0.000 1.213 8 G CA -0.520 44.567 45.100 -0.021 0.000 0.926 8 G HN 0.859 nan 8.290 nan 0.000 0.523 9 T N -1.239 113.288 114.554 -0.044 0.000 2.937 9 T HA 0.310 4.650 4.350 -0.017 0.000 0.316 9 T C -0.081 174.590 174.700 -0.049 0.000 1.079 9 T CA 0.029 62.099 62.100 -0.050 0.000 1.131 9 T CB 0.189 69.007 68.868 -0.083 0.000 1.000 9 T HN 0.330 nan 8.240 nan 0.000 0.549 10 V N 5.652 125.545 119.914 -0.035 0.000 2.709 10 V HA 0.559 4.668 4.120 -0.017 0.000 0.308 10 V C -0.535 175.542 176.094 -0.028 0.000 1.062 10 V CA -1.024 61.259 62.300 -0.029 0.000 0.901 10 V CB 1.766 33.581 31.823 -0.013 0.000 1.003 10 V HN 0.831 nan 8.190 nan 0.000 0.425 11 L N 4.290 125.497 121.223 -0.026 0.000 2.296 11 L HA 0.952 5.281 4.340 -0.017 0.000 0.286 11 L C -0.040 176.843 176.870 0.022 0.000 1.023 11 L CA -0.047 54.789 54.840 -0.006 0.000 0.812 11 L CB 1.138 43.192 42.059 -0.008 0.000 1.223 11 L HN 0.851 nan 8.230 nan 0.000 0.421 12 A N 5.305 128.149 122.820 0.039 0.000 2.449 12 A HA 0.762 5.072 4.320 -0.017 0.000 0.302 12 A C -0.661 176.954 177.584 0.052 0.000 1.048 12 A CA -0.844 51.214 52.037 0.036 0.000 0.708 12 A CB 1.194 20.206 19.000 0.021 0.000 1.274 12 A HN 0.731 nan 8.150 nan 0.000 0.410 13 R N 1.425 121.950 120.500 0.042 0.000 2.539 13 R HA 0.367 4.697 4.340 -0.017 0.000 0.275 13 R C -2.508 173.812 176.300 0.034 0.000 1.077 13 R CA -1.437 54.688 56.100 0.042 0.000 1.097 13 R CB 0.144 30.463 30.300 0.031 0.000 1.018 13 R HN 0.409 nan 8.270 nan 0.000 0.483 14 P HA -0.045 nan 4.420 nan 0.000 0.265 14 P C 0.610 177.921 177.300 0.018 0.000 1.193 14 P CA 0.861 63.978 63.100 0.029 0.000 0.765 14 P CB 0.632 32.347 31.700 0.026 0.000 0.823 15 G N 1.169 109.978 108.800 0.015 0.000 2.241 15 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.244 15 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.244 15 G C 0.508 175.409 174.900 0.001 0.000 0.998 15 G CA 0.434 45.538 45.100 0.006 0.000 0.621 15 G HN 0.825 nan 8.290 nan 0.000 0.519 16 T N -0.801 113.755 114.554 0.003 0.000 2.833 16 T HA 0.716 5.056 4.350 -0.017 0.000 0.292 16 T C 0.500 175.193 174.700 -0.012 0.000 1.031 16 T CA 0.745 62.842 62.100 -0.005 0.000 0.937 16 T CB 1.649 70.516 68.868 -0.001 0.000 1.256 16 T HN 1.664 nan 8.240 nan 0.000 0.551 17 S N -0.649 115.037 115.700 -0.023 0.000 2.568 17 S HA 0.714 5.174 4.470 -0.017 0.000 0.293 17 S C -0.494 174.078 174.600 -0.047 0.000 1.089 17 S CA -0.689 57.488 58.200 -0.039 0.000 0.945 17 S CB 1.293 64.464 63.200 -0.049 0.000 1.077 17 S HN 1.429 nan 8.310 nan 0.000 0.485 18 V N -0.760 119.113 119.914 -0.070 0.000 2.680 18 V HA 0.768 4.878 4.120 -0.017 0.000 0.309 18 V C -0.628 175.399 176.094 -0.111 0.000 1.052 18 V CA -0.873 61.380 62.300 -0.078 0.000 0.908 18 V CB 1.444 33.220 31.823 -0.079 0.000 1.001 18 V HN 1.096 nan 8.190 nan 0.000 0.431 19 K N 5.346 125.695 120.400 -0.084 0.000 2.535 19 K HA 0.679 4.989 4.320 -0.017 0.000 0.253 19 K C -0.544 176.042 176.600 -0.023 0.000 0.953 19 K CA -0.666 55.574 56.287 -0.080 0.000 0.863 19 K CB 1.563 34.022 32.500 -0.068 0.000 1.111 19 K HN 1.023 nan 8.250 nan 0.000 0.431 20 M N 1.034 120.602 119.600 -0.053 0.000 2.654 20 M HA 0.551 5.021 4.480 -0.017 0.000 0.310 20 M C -0.516 175.859 176.300 0.125 0.000 1.211 20 M CA -0.585 54.729 55.300 0.024 0.000 0.947 20 M CB 1.831 34.428 32.600 -0.004 0.000 1.647 20 M HN 0.465 nan 8.290 nan 0.000 0.481 21 S N 0.519 116.303 115.700 0.141 0.000 2.599 21 S HA 0.757 5.217 4.470 -0.017 0.000 0.294 21 S C -1.081 173.561 174.600 0.069 0.000 1.094 21 S CA -0.793 57.417 58.200 0.016 0.000 0.931 21 S CB 1.900 65.045 63.200 -0.092 0.000 1.093 21 S HN 1.045 nan 8.310 nan 0.000 0.488 22 c N 2.513 121.080 118.600 -0.054 0.000 2.919 22 c HA 0.580 5.140 4.570 -0.017 0.000 0.337 22 c C -0.534 173.459 174.090 -0.161 0.000 1.039 22 c CA -0.532 55.752 56.329 -0.075 0.000 1.373 22 c CB -0.551 41.871 42.510 -0.145 0.000 1.843 22 c HN 1.066 nan 8.230 nan 0.000 0.493 23 K N 4.103 124.406 120.400 -0.162 0.000 2.258 23 K HA 0.668 4.978 4.320 -0.017 0.000 0.284 23 K C 0.075 176.576 176.600 -0.165 0.000 1.051 23 K CA 0.039 56.198 56.287 -0.214 0.000 0.923 23 K CB 0.986 33.380 32.500 -0.177 0.000 1.046 23 K HN 0.839 nan 8.250 nan 0.000 0.474 24 A N 3.015 125.694 122.820 -0.235 0.000 2.305 24 A HA 0.527 4.836 4.320 -0.017 0.000 0.322 24 A C -0.797 176.653 177.584 -0.224 0.000 1.187 24 A CA -0.574 51.388 52.037 -0.124 0.000 0.825 24 A CB 0.878 19.890 19.000 0.020 0.000 1.164 24 A HN 0.792 nan 8.150 nan 0.000 0.498 25 S N 0.431 116.057 115.700 -0.123 0.000 2.588 25 S HA 0.760 5.220 4.470 -0.017 0.000 0.275 25 S C 0.430 174.995 174.600 -0.059 0.000 1.130 25 S CA -0.029 58.087 58.200 -0.140 0.000 0.855 25 S CB 1.380 64.524 63.200 -0.094 0.000 1.116 25 S HN 2.566 nan 8.310 nan 0.000 0.472 26 G N 0.113 108.870 108.800 -0.071 0.000 2.157 26 G HA2 -0.118 3.832 3.960 -0.017 0.000 0.248 26 G HA3 -0.118 3.832 3.960 -0.017 0.000 0.248 26 G C -0.324 174.622 174.900 0.076 0.000 0.979 26 G CA 0.798 45.895 45.100 -0.005 0.000 0.650 26 G HN 2.065 nan 8.290 nan 0.000 0.529 27 Y N -1.662 118.587 120.300 -0.085 0.000 2.725 27 Y HA 0.692 5.233 4.550 -0.016 0.000 0.333 27 Y C -0.013 175.912 175.900 0.041 0.000 1.242 27 Y CA -0.994 57.074 58.100 -0.054 0.000 1.059 27 Y CB 0.457 38.801 38.460 -0.194 0.000 1.306 27 Y HN 0.755 nan 8.280 nan 0.000 0.454 28 S N 1.743 117.550 115.700 0.178 0.000 2.494 28 S HA 0.101 4.561 4.470 -0.017 0.000 0.312 28 S C 0.590 175.240 174.600 0.083 0.000 1.121 28 S CA -0.544 57.712 58.200 0.094 0.000 1.068 28 S CB -0.490 62.810 63.200 0.166 0.000 1.141 28 S HN 0.731 nan 8.310 nan 0.000 0.527 29 F N 4.778 124.498 119.950 -0.384 0.000 2.115 29 F HA -0.206 4.310 4.527 -0.019 0.000 0.300 29 F C 2.423 178.164 175.800 -0.098 0.000 1.092 29 F CA 2.305 60.098 58.000 -0.345 0.000 1.245 29 F CB -0.980 37.819 39.000 -0.334 0.000 0.995 29 F HN 0.693 nan 8.300 nan 0.000 0.481 30 T N -3.046 111.364 114.554 -0.239 0.000 3.118 30 T HA -0.011 4.328 4.350 -0.017 0.000 0.260 30 T C 1.159 175.503 174.700 -0.593 0.000 1.139 30 T CA 1.133 62.950 62.100 -0.472 0.000 1.085 30 T CB -0.736 67.984 68.868 -0.246 0.000 0.934 30 T HN 0.386 nan 8.240 nan 0.000 0.518 31 N N -0.237 118.308 118.700 -0.259 0.000 2.203 31 N HA 0.266 4.996 4.740 -0.017 0.000 0.207 31 N C -1.203 174.159 175.510 -0.247 0.000 1.130 31 N CA -0.291 52.636 53.050 -0.205 0.000 0.861 31 N CB 0.432 38.869 38.487 -0.083 0.000 1.005 31 N HN 0.400 nan 8.380 nan 0.000 0.507 32 Y N -1.093 119.172 120.300 -0.059 0.000 2.492 32 Y HA 0.350 4.889 4.550 -0.018 0.000 0.346 32 Y C -0.859 175.107 175.900 0.110 0.000 0.997 32 Y CA -1.451 56.749 58.100 0.168 0.000 1.025 32 Y CB 0.689 39.239 38.460 0.151 0.000 1.263 32 Y HN -0.045 nan 8.280 nan 0.000 0.454 33 W N 3.836 125.406 121.300 0.450 0.000 2.251 33 W HA 0.371 5.021 4.660 -0.016 0.000 0.327 33 W C 0.031 176.755 176.519 0.342 0.000 1.361 33 W CA -0.144 57.422 57.345 0.368 0.000 1.234 33 W CB 0.407 30.120 29.460 0.421 0.000 1.212 33 W HN 0.292 nan 8.180 nan 0.000 0.557 34 M N 4.766 124.588 119.600 0.369 0.000 2.180 34 M HA 0.306 4.775 4.480 -0.017 0.000 0.350 34 M C -0.661 175.732 176.300 0.156 0.000 1.125 34 M CA -0.101 55.327 55.300 0.214 0.000 1.031 34 M CB 0.460 33.108 32.600 0.079 0.000 1.623 34 M HN 0.387 nan 8.290 nan 0.000 0.451 35 H N 2.606 121.608 119.070 -0.114 0.000 2.616 35 H HA 0.437 4.983 4.556 -0.017 0.000 0.353 35 H C -1.540 173.515 175.328 -0.455 0.000 1.170 35 H CA -0.483 55.499 56.048 -0.111 0.000 1.212 35 H CB 1.356 31.105 29.762 -0.023 0.000 1.653 35 H HN 0.694 nan 8.280 nan 0.000 0.537 36 W N 0.946 122.149 121.300 -0.162 0.000 2.785 36 W HA 0.480 5.130 4.660 -0.017 0.000 0.333 36 W C -0.999 175.426 176.519 -0.157 0.000 1.062 36 W CA -0.487 56.762 57.345 -0.161 0.000 1.233 36 W CB 1.650 31.001 29.460 -0.182 0.000 1.413 36 W HN 0.139 nan 8.180 nan 0.000 0.489 37 V N 3.006 123.055 119.914 0.225 0.000 2.709 37 V HA 0.423 4.533 4.120 -0.017 0.000 0.308 37 V C -0.518 175.767 176.094 0.318 0.000 1.062 37 V CA -1.549 60.903 62.300 0.253 0.000 0.901 37 V CB 1.864 33.859 31.823 0.286 0.000 1.003 37 V HN 0.432 nan 8.190 nan 0.000 0.425 38 K N 3.708 124.231 120.400 0.204 0.000 2.206 38 K HA 0.589 4.898 4.320 -0.017 0.000 0.264 38 K C -0.708 175.924 176.600 0.054 0.000 0.967 38 K CA -0.534 55.763 56.287 0.016 0.000 0.844 38 K CB 1.523 34.031 32.500 0.014 0.000 1.099 38 K HN 0.761 nan 8.250 nan 0.000 0.441 39 Q N 4.576 124.360 119.800 -0.027 0.000 2.363 39 Q HA 0.227 4.556 4.340 -0.017 0.000 0.265 39 Q C -1.345 174.640 176.000 -0.026 0.000 1.032 39 Q CA -0.701 55.132 55.803 0.049 0.000 0.746 39 Q CB 1.236 30.078 28.738 0.174 0.000 1.237 39 Q HN 0.539 nan 8.270 nan 0.000 0.475 40 R N 4.352 124.856 120.500 0.006 0.000 2.346 40 R HA 0.455 4.785 4.340 -0.017 0.000 0.311 40 R C -2.282 174.039 176.300 0.036 0.000 0.983 40 R CA -1.993 54.114 56.100 0.012 0.000 0.880 40 R CB 0.913 31.234 30.300 0.034 0.000 1.100 40 R HN 0.443 nan 8.270 nan 0.000 0.453 41 P HA -0.033 nan 4.420 nan 0.000 0.261 41 P C 0.080 177.407 177.300 0.045 0.000 1.183 41 P CA 0.822 63.949 63.100 0.044 0.000 0.761 41 P CB 0.511 32.242 31.700 0.050 0.000 0.785 42 G N 2.887 111.712 108.800 0.043 0.000 2.249 42 G HA2 -0.287 3.663 3.960 -0.017 0.000 0.273 42 G HA3 -0.287 3.663 3.960 -0.017 0.000 0.273 42 G C 0.411 175.338 174.900 0.045 0.000 1.036 42 G CA 0.646 45.771 45.100 0.040 0.000 0.824 42 G HN 0.627 nan 8.290 nan 0.000 0.504 43 Q N -1.160 118.670 119.800 0.051 0.000 2.057 43 Q HA 0.493 4.823 4.340 -0.017 0.000 0.216 43 Q C 1.462 177.506 176.000 0.073 0.000 0.788 43 Q CA 1.175 57.014 55.803 0.061 0.000 1.053 43 Q CB 0.360 29.137 28.738 0.065 0.000 1.210 43 Q HN 1.935 nan 8.270 nan 0.000 0.455 44 G N 0.517 109.356 108.800 0.065 0.000 2.564 44 G HA2 -0.303 3.647 3.960 -0.017 0.000 0.273 44 G HA3 -0.303 3.647 3.960 -0.017 0.000 0.273 44 G C -0.765 174.193 174.900 0.097 0.000 1.242 44 G CA 0.013 45.157 45.100 0.073 0.000 0.951 44 G HN 0.281 nan 8.290 nan 0.000 0.564 45 L N 0.347 121.644 121.223 0.124 0.000 2.346 45 L HA 0.723 5.053 4.340 -0.017 0.000 0.276 45 L C 0.086 177.090 176.870 0.223 0.000 1.006 45 L CA -0.578 54.367 54.840 0.174 0.000 0.817 45 L CB 2.085 44.258 42.059 0.189 0.000 1.272 45 L HN 0.785 nan 8.230 nan 0.000 0.421 46 E N 1.612 121.966 120.200 0.257 0.000 2.234 46 E HA 0.198 4.538 4.350 -0.017 0.000 0.266 46 E C -1.711 175.110 176.600 0.368 0.000 0.877 46 E CA -0.776 55.817 56.400 0.321 0.000 0.758 46 E CB 1.719 31.620 29.700 0.335 0.000 1.170 46 E HN 0.477 nan 8.360 nan 0.000 0.415 47 W N 6.370 127.812 121.300 0.238 0.000 2.266 47 W HA 0.269 4.919 4.660 -0.015 0.000 0.317 47 W C -0.157 176.469 176.519 0.178 0.000 1.310 47 W CA -0.139 57.338 57.345 0.221 0.000 1.207 47 W CB 0.517 30.124 29.460 0.246 0.000 1.199 47 W HN 0.659 nan 8.180 nan 0.000 0.544 48 I N 4.284 124.504 120.570 -0.583 0.000 2.685 48 I HA 0.383 4.542 4.170 -0.017 0.000 0.251 48 I C 1.392 176.901 176.117 -1.013 0.000 1.102 48 I CA 0.824 61.639 61.300 -0.807 0.000 1.442 48 I CB -0.342 37.196 38.000 -0.769 0.000 1.194 48 I HN 0.558 nan 8.210 nan 0.000 0.448 49 G N -0.159 107.772 108.800 -1.448 0.000 2.322 49 G HA2 0.441 4.391 3.960 -0.017 0.000 0.295 49 G HA3 0.441 4.391 3.960 -0.017 0.000 0.295 49 G C -1.538 172.958 174.900 -0.673 0.000 1.369 49 G CA 0.060 44.398 45.100 -1.270 0.000 0.821 49 G HN 0.227 nan 8.290 nan 0.000 0.536 50 S N -1.497 113.971 115.700 -0.387 0.000 2.579 50 S HA 0.836 5.296 4.470 -0.017 0.000 0.272 50 S C -1.177 173.481 174.600 0.098 0.000 1.141 50 S CA -0.707 57.388 58.200 -0.175 0.000 0.843 50 S CB 2.087 64.895 63.200 -0.653 0.000 1.122 50 S HN 1.631 nan 8.310 nan 0.000 0.468 51 I N 1.179 121.878 120.570 0.216 0.000 2.686 51 I HA 0.573 4.732 4.170 -0.017 0.000 0.295 51 I C -2.120 173.914 176.117 -0.138 0.000 1.114 51 I CA -1.002 60.348 61.300 0.084 0.000 1.038 51 I CB 2.011 40.038 38.000 0.045 0.000 1.238 51 I HN 0.904 nan 8.210 nan 0.000 0.420 52 Y N 9.212 129.074 120.300 -0.730 0.000 2.491 52 Y HA 0.503 5.043 4.550 -0.017 0.000 0.334 52 Y C -2.163 173.412 175.900 -0.541 0.000 0.969 52 Y CA -2.253 55.257 58.100 -0.984 0.000 1.241 52 Y CB 1.136 38.616 38.460 -1.632 0.000 1.105 52 Y HN 0.433 nan 8.280 nan 0.000 0.503 53 P HA -0.121 nan 4.420 nan 0.000 0.221 53 P C 1.526 178.552 177.300 -0.457 0.000 1.145 53 P CA 1.842 64.591 63.100 -0.586 0.000 0.795 53 P CB 0.309 31.370 31.700 -1.065 0.000 0.775 54 G N 0.567 108.961 108.800 -0.677 0.000 2.422 54 G HA2 -0.239 3.710 3.960 -0.017 0.000 0.218 54 G HA3 -0.239 3.710 3.960 -0.017 0.000 0.218 54 G C 1.126 175.975 174.900 -0.085 0.000 1.146 54 G CA 1.143 46.040 45.100 -0.338 0.000 0.769 54 G HN 0.405 nan 8.290 nan 0.000 0.547 55 N N -2.633 116.061 118.700 -0.010 0.000 2.118 55 N HA 0.091 4.821 4.740 -0.017 0.000 0.226 55 N C 0.658 176.165 175.510 -0.005 0.000 1.305 55 N CA 0.694 53.756 53.050 0.020 0.000 0.890 55 N CB 0.429 38.950 38.487 0.056 0.000 1.118 55 N HN 0.045 nan 8.380 nan 0.000 0.511 56 S N -0.706 114.966 115.700 -0.047 0.000 3.228 56 S HA -0.162 4.298 4.470 -0.017 0.000 0.282 56 S C -0.727 173.866 174.600 -0.011 0.000 1.286 56 S CA 0.779 58.960 58.200 -0.033 0.000 1.066 56 S CB -1.817 61.385 63.200 0.002 0.000 1.277 56 S HN 0.541 nan 8.310 nan 0.000 0.661 57 D N 2.784 123.167 120.400 -0.029 0.000 2.424 57 D HA 0.410 5.040 4.640 -0.017 0.000 0.244 57 D C 0.730 177.066 176.300 0.059 0.000 1.134 57 D CA 0.996 55.010 54.000 0.023 0.000 0.881 57 D CB 0.847 41.664 40.800 0.029 0.000 1.191 57 D HN 0.569 nan 8.370 nan 0.000 0.445 58 T N -0.779 113.859 114.554 0.139 0.000 2.907 58 T HA 0.691 5.031 4.350 -0.017 0.000 0.292 58 T C -0.428 174.341 174.700 0.115 0.000 1.043 58 T CA -1.139 61.018 62.100 0.095 0.000 1.003 58 T CB 1.656 70.517 68.868 -0.011 0.000 1.084 58 T HN 0.388 nan 8.240 nan 0.000 0.483 59 N N -0.281 118.406 118.700 -0.021 0.000 2.405 59 N HA 0.685 5.414 4.740 -0.017 0.000 0.285 59 N C -1.995 173.350 175.510 -0.276 0.000 1.262 59 N CA -0.994 52.069 53.050 0.021 0.000 0.773 59 N CB 1.099 39.677 38.487 0.152 0.000 1.490 59 N HN 0.746 nan 8.380 nan 0.000 0.486 60 Y N -1.393 118.977 120.300 0.118 0.000 2.534 60 Y HA 0.394 4.932 4.550 -0.019 0.000 0.345 60 Y C -0.017 175.994 175.900 0.185 0.000 1.031 60 Y CA -1.107 56.997 58.100 0.007 0.000 1.022 60 Y CB 2.063 40.550 38.460 0.044 0.000 1.292 60 Y HN 0.503 nan 8.280 nan 0.000 0.459 61 K N 1.555 122.161 120.400 0.343 0.000 2.451 61 K HA -0.051 4.259 4.320 -0.017 0.000 0.280 61 K C 1.052 177.859 176.600 0.345 0.000 1.020 61 K CA 0.109 56.686 56.287 0.482 0.000 1.008 61 K CB 0.986 33.838 32.500 0.587 0.000 0.917 61 K HN 0.777 nan 8.250 nan 0.000 0.478 62 Q N 3.999 123.941 119.800 0.237 0.000 2.118 62 Q HA -0.295 4.035 4.340 -0.017 0.000 0.211 62 Q C 1.442 177.468 176.000 0.044 0.000 0.998 62 Q CA 2.307 58.186 55.803 0.127 0.000 0.872 62 Q CB -0.062 28.729 28.738 0.088 0.000 0.925 62 Q HN 0.704 nan 8.270 nan 0.000 0.414 63 K N -1.294 119.093 120.400 -0.021 0.000 2.144 63 K HA -0.212 4.098 4.320 -0.017 0.000 0.209 63 K C 1.241 177.642 176.600 -0.333 0.000 1.047 63 K CA 1.808 57.954 56.287 -0.235 0.000 0.927 63 K CB -0.245 32.008 32.500 -0.411 0.000 0.716 63 K HN 0.285 nan 8.250 nan 0.000 0.454 64 F N 0.765 120.733 119.950 0.031 0.000 2.727 64 F HA 0.163 4.679 4.527 -0.018 0.000 0.302 64 F C 0.240 175.953 175.800 -0.145 0.000 1.097 64 F CA 0.012 58.006 58.000 -0.010 0.000 1.330 64 F CB 0.250 39.280 39.000 0.050 0.000 1.084 64 F HN -0.276 nan 8.300 nan 0.000 0.578 65 K N 0.578 120.945 120.400 -0.056 0.000 2.436 65 K HA 0.283 4.592 4.320 -0.017 0.000 0.282 65 K C 1.237 177.723 176.600 -0.189 0.000 1.044 65 K CA 0.846 56.975 56.287 -0.263 0.000 1.028 65 K CB 0.005 32.410 32.500 -0.157 0.000 0.919 65 K HN 0.355 nan 8.250 nan 0.000 0.474 66 G N 2.629 111.286 108.800 -0.238 0.000 2.205 66 G HA2 -0.331 3.618 3.960 -0.017 0.000 0.261 66 G HA3 -0.331 3.618 3.960 -0.017 0.000 0.261 66 G C 0.950 175.795 174.900 -0.092 0.000 0.980 66 G CA 0.858 45.873 45.100 -0.142 0.000 0.632 66 G HN 0.585 nan 8.290 nan 0.000 0.533 67 K N 0.516 120.878 120.400 -0.063 0.000 2.240 67 K HA 0.712 5.021 4.320 -0.017 0.000 0.202 67 K C 1.213 177.826 176.600 0.023 0.000 1.053 67 K CA 1.537 57.830 56.287 0.010 0.000 0.973 67 K CB 0.088 32.629 32.500 0.068 0.000 0.924 67 K HN 1.028 nan 8.250 nan 0.000 0.477 68 A N 0.789 123.634 122.820 0.041 0.000 2.337 68 A HA 0.692 5.002 4.320 -0.017 0.000 0.329 68 A C -1.278 176.281 177.584 -0.042 0.000 1.146 68 A CA -0.522 51.497 52.037 -0.030 0.000 0.800 68 A CB 1.140 20.109 19.000 -0.052 0.000 1.220 68 A HN 0.112 nan 8.150 nan 0.000 0.472 69 K N 2.098 122.460 120.400 -0.063 0.000 2.413 69 K HA 0.631 4.940 4.320 -0.017 0.000 0.257 69 K C -1.539 175.054 176.600 -0.012 0.000 0.946 69 K CA -0.187 56.107 56.287 0.012 0.000 0.823 69 K CB 0.889 33.363 32.500 -0.043 0.000 1.109 69 K HN 0.621 nan 8.250 nan 0.000 0.427 70 L N 4.085 125.373 121.223 0.107 0.000 2.289 70 L HA 0.589 4.919 4.340 -0.017 0.000 0.285 70 L C 0.114 177.023 176.870 0.066 0.000 1.049 70 L CA -0.705 54.122 54.840 -0.022 0.000 0.804 70 L CB 1.589 43.597 42.059 -0.084 0.000 1.195 70 L HN 0.854 nan 8.230 nan 0.000 0.428 71 T N -0.120 114.498 114.554 0.106 0.000 2.865 71 T HA 0.902 5.241 4.350 -0.017 0.000 0.294 71 T C -0.771 174.096 174.700 0.279 0.000 1.119 71 T CA -0.843 61.351 62.100 0.156 0.000 1.007 71 T CB 2.450 71.383 68.868 0.108 0.000 1.225 71 T HN 0.725 nan 8.240 nan 0.000 0.515 72 A N 0.619 123.599 122.820 0.267 0.000 2.549 72 A HA 0.737 5.047 4.320 -0.017 0.000 0.297 72 A C -1.311 176.466 177.584 0.321 0.000 1.061 72 A CA -0.806 51.451 52.037 0.366 0.000 0.690 72 A CB 1.888 21.078 19.000 0.318 0.000 1.287 72 A HN 1.010 nan 8.150 nan 0.000 0.402 73 V N 2.211 122.337 119.914 0.353 0.000 2.407 73 V HA 0.312 4.422 4.120 -0.017 0.000 0.291 73 V C 0.991 177.184 176.094 0.164 0.000 1.018 73 V CA 0.012 62.446 62.300 0.225 0.000 0.842 73 V CB 0.977 32.933 31.823 0.222 0.000 0.996 73 V HN 1.048 nan 8.190 nan 0.000 0.426 74 T N 2.544 117.201 114.554 0.172 0.000 2.737 74 T HA -0.154 4.186 4.350 -0.017 0.000 0.265 74 T C 2.059 176.777 174.700 0.030 0.000 1.038 74 T CA 2.065 64.268 62.100 0.173 0.000 1.144 74 T CB -0.051 68.894 68.868 0.127 0.000 0.866 74 T HN 0.863 nan 8.240 nan 0.000 0.434 75 S N 1.666 117.373 115.700 0.012 0.000 2.440 75 S HA 0.029 4.489 4.470 -0.017 0.000 0.238 75 S C 2.055 176.617 174.600 -0.063 0.000 1.010 75 S CA 0.894 59.082 58.200 -0.021 0.000 0.972 75 S CB -0.350 62.845 63.200 -0.008 0.000 0.774 75 S HN 0.499 nan 8.310 nan 0.000 0.501 76 A N 0.347 123.115 122.820 -0.085 0.000 2.303 76 A HA 0.607 4.917 4.320 -0.017 0.000 0.217 76 A C 1.189 178.586 177.584 -0.312 0.000 1.205 76 A CA 0.577 52.535 52.037 -0.132 0.000 0.875 76 A CB -0.436 18.540 19.000 -0.040 0.000 0.910 76 A HN 0.945 nan 8.150 nan 0.000 0.501 77 S N -0.191 115.212 115.700 -0.496 0.000 3.614 77 S HA -0.147 4.312 4.470 -0.017 0.000 0.360 77 S C -0.012 173.768 174.600 -1.365 0.000 1.023 77 S CA 1.040 58.573 58.200 -1.113 0.000 1.114 77 S CB -1.678 61.133 63.200 -0.649 0.000 0.907 77 S HN 0.754 nan 8.310 nan 0.000 0.470 78 T N 1.828 115.776 114.554 -1.010 0.000 2.881 78 T HA 0.717 5.057 4.350 -0.017 0.000 0.290 78 T C -0.177 174.332 174.700 -0.317 0.000 1.000 78 T CA 0.121 61.847 62.100 -0.622 0.000 0.978 78 T CB 1.781 70.344 68.868 -0.509 0.000 0.997 78 T HN 0.710 nan 8.240 nan 0.000 0.443 79 A N 2.933 125.672 122.820 -0.136 0.000 2.312 79 A HA 0.820 5.130 4.320 -0.017 0.000 0.326 79 A C -1.426 176.157 177.584 -0.003 0.000 1.172 79 A CA -0.538 51.606 52.037 0.179 0.000 0.821 79 A CB 0.428 19.670 19.000 0.402 0.000 1.166 79 A HN 0.809 nan 8.150 nan 0.000 0.493 80 Y N 0.338 120.805 120.300 0.278 0.000 2.499 80 Y HA 0.652 5.197 4.550 -0.008 0.000 0.347 80 Y C 0.017 175.748 175.900 -0.281 0.000 0.987 80 Y CA -0.607 57.525 58.100 0.054 0.000 1.044 80 Y CB 2.393 40.848 38.460 -0.008 0.000 1.245 80 Y HN 0.719 nan 8.280 nan 0.000 0.461 81 M N 2.745 122.055 119.600 -0.483 0.000 2.263 81 M HA 0.419 4.889 4.480 -0.017 0.000 0.295 81 M C -1.643 174.399 176.300 -0.430 0.000 1.028 81 M CA -0.414 54.435 55.300 -0.752 0.000 0.921 81 M CB 1.728 33.375 32.600 -1.589 0.000 1.601 81 M HN 0.812 nan 8.290 nan 0.000 0.440 82 E N 4.211 124.235 120.200 -0.294 0.000 2.129 82 E HA 0.518 4.858 4.350 -0.017 0.000 0.268 82 E C -1.804 174.677 176.600 -0.199 0.000 0.900 82 E CA -0.699 55.577 56.400 -0.207 0.000 0.755 82 E CB 1.564 31.182 29.700 -0.136 0.000 1.117 82 E HN 0.603 nan 8.360 nan 0.000 0.410 83 V N 5.260 125.051 119.914 -0.204 0.000 2.370 83 V HA 0.269 4.379 4.120 -0.017 0.000 0.283 83 V C 0.028 176.071 176.094 -0.086 0.000 1.023 83 V CA -0.835 61.374 62.300 -0.151 0.000 0.857 83 V CB 0.917 32.614 31.823 -0.209 0.000 0.985 83 V HN 0.759 nan 8.190 nan 0.000 0.443 84 N N 1.756 120.425 118.700 -0.052 0.000 2.530 84 N HA 0.421 5.151 4.740 -0.017 0.000 0.283 84 N C 0.009 175.511 175.510 -0.013 0.000 1.238 84 N CA -0.350 52.678 53.050 -0.036 0.000 0.971 84 N CB 1.022 39.485 38.487 -0.041 0.000 1.195 84 N HN 0.483 nan 8.380 nan 0.000 0.583 85 S N -1.269 114.424 115.700 -0.011 0.000 3.524 85 S HA -0.163 4.296 4.470 -0.017 0.000 0.377 85 S C -0.180 174.428 174.600 0.013 0.000 0.949 85 S CA 0.079 58.278 58.200 -0.001 0.000 1.264 85 S CB -2.016 61.182 63.200 -0.005 0.000 0.918 85 S HN 0.481 nan 8.310 nan 0.000 0.517 86 L N 1.699 122.932 121.223 0.016 0.000 2.455 86 L HA 0.321 4.651 4.340 -0.017 0.000 0.272 86 L C 1.234 178.129 176.870 0.041 0.000 1.174 86 L CA 0.380 55.241 54.840 0.035 0.000 0.869 86 L CB 0.405 42.484 42.059 0.034 0.000 1.130 86 L HN 0.599 nan 8.230 nan 0.000 0.474 87 T N -1.646 112.942 114.554 0.056 0.000 2.910 87 T HA 0.301 4.641 4.350 -0.017 0.000 0.287 87 T C 0.916 175.658 174.700 0.069 0.000 1.050 87 T CA -0.951 61.181 62.100 0.053 0.000 1.011 87 T CB 1.273 70.167 68.868 0.045 0.000 1.195 87 T HN 0.425 nan 8.240 nan 0.000 0.540 88 N N 0.764 119.501 118.700 0.061 0.000 2.137 88 N HA -0.129 4.600 4.740 -0.017 0.000 0.190 88 N C 1.409 176.968 175.510 0.082 0.000 1.017 88 N CA 1.411 54.503 53.050 0.070 0.000 0.859 88 N CB -0.533 37.988 38.487 0.056 0.000 1.002 88 N HN 0.702 nan 8.380 nan 0.000 0.428 89 E N 0.561 120.808 120.200 0.078 0.000 2.401 89 E HA -0.090 4.250 4.350 -0.017 0.000 0.199 89 E C 0.628 177.306 176.600 0.131 0.000 1.023 89 E CA 0.662 57.116 56.400 0.089 0.000 0.859 89 E CB -0.074 29.671 29.700 0.074 0.000 0.780 89 E HN 0.370 nan 8.360 nan 0.000 0.523 90 D N -0.590 119.899 120.400 0.148 0.000 2.350 90 D HA 0.051 4.680 4.640 -0.017 0.000 0.213 90 D C -0.159 176.284 176.300 0.239 0.000 1.031 90 D CA 0.190 54.327 54.000 0.228 0.000 0.861 90 D CB 0.232 41.150 40.800 0.197 0.000 0.926 90 D HN -0.074 nan 8.370 nan 0.000 0.520 91 S N 0.853 116.644 115.700 0.150 0.000 2.481 91 S HA 0.464 4.924 4.470 -0.017 0.000 0.282 91 S C 0.263 174.895 174.600 0.052 0.000 1.243 91 S CA -0.269 58.002 58.200 0.119 0.000 1.078 91 S CB 0.922 64.181 63.200 0.099 0.000 0.916 91 S HN 0.338 nan 8.310 nan 0.000 0.495 92 A N 3.195 126.013 122.820 -0.004 0.000 2.544 92 A HA 0.598 4.908 4.320 -0.017 0.000 0.291 92 A C -1.252 176.195 177.584 -0.228 0.000 1.055 92 A CA -0.755 51.161 52.037 -0.201 0.000 0.651 92 A CB 0.652 19.353 19.000 -0.498 0.000 1.296 92 A HN 0.503 nan 8.150 nan 0.000 0.431 93 V N 1.163 120.934 119.914 -0.239 0.000 2.432 93 V HA 0.434 4.543 4.120 -0.017 0.000 0.275 93 V C -1.050 174.847 176.094 -0.328 0.000 1.043 93 V CA 0.048 62.219 62.300 -0.215 0.000 0.925 93 V CB 0.346 32.068 31.823 -0.168 0.000 0.985 93 V HN 0.645 nan 8.190 nan 0.000 0.466 94 Y N 4.046 124.298 120.300 -0.079 0.000 2.341 94 Y HA 0.602 5.144 4.550 -0.015 0.000 0.337 94 Y C -0.359 175.514 175.900 -0.044 0.000 1.014 94 Y CA -0.564 57.569 58.100 0.056 0.000 1.111 94 Y CB 1.405 39.948 38.460 0.138 0.000 1.194 94 Y HN 0.522 nan 8.280 nan 0.000 0.462 95 Y N 1.787 122.270 120.300 0.305 0.000 2.409 95 Y HA 0.501 5.041 4.550 -0.017 0.000 0.339 95 Y C 0.144 175.963 175.900 -0.136 0.000 1.033 95 Y CA -1.278 56.915 58.100 0.154 0.000 1.094 95 Y CB 1.321 39.960 38.460 0.299 0.000 1.210 95 Y HN 0.732 nan 8.280 nan 0.000 0.456 96 c N 0.715 119.119 118.600 -0.326 0.000 2.370 96 c HA 0.906 5.466 4.570 -0.017 0.000 0.354 96 c C 0.080 173.826 174.090 -0.572 0.000 1.218 96 c CA -0.503 55.281 56.329 -0.909 0.000 2.154 96 c CB 0.748 42.471 42.510 -1.312 0.000 2.391 96 c HN 0.909 nan 8.230 nan 0.000 0.540 97 T N 1.958 116.081 114.554 -0.718 0.000 2.982 97 T HA 0.443 4.783 4.350 -0.017 0.000 0.321 97 T C -1.062 173.358 174.700 -0.467 0.000 1.229 97 T CA -0.426 61.181 62.100 -0.821 0.000 1.044 97 T CB 1.185 68.938 68.868 -1.858 0.000 1.184 97 T HN 0.996 nan 8.240 nan 0.000 0.477 98 R N 3.188 123.548 120.500 -0.233 0.000 2.349 98 R HA 0.565 4.894 4.340 -0.017 0.000 0.299 98 R C -1.199 175.228 176.300 0.212 0.000 1.027 98 R CA -0.548 55.568 56.100 0.026 0.000 0.958 98 R CB 0.650 30.881 30.300 -0.114 0.000 1.047 98 R HN 0.596 nan 8.270 nan 0.000 0.468 99 F N 3.087 123.187 119.950 0.251 0.000 2.443 99 F HA 0.531 5.047 4.527 -0.017 0.000 0.335 99 F C 0.386 176.349 175.800 0.271 0.000 1.104 99 F CA 0.883 59.018 58.000 0.225 0.000 1.013 99 F CB 1.586 40.690 39.000 0.174 0.000 1.136 99 F HN 0.823 nan 8.300 nan 0.000 0.470 100 G N 4.046 112.574 108.800 -0.453 0.000 2.710 100 G HA2 -0.203 3.747 3.960 -0.017 0.000 0.668 100 G HA3 -0.203 3.747 3.960 -0.017 0.000 0.668 100 G C -1.552 173.426 174.900 0.131 0.000 1.320 100 G CA -0.896 44.092 45.100 -0.185 0.000 0.860 100 G HN 0.934 nan 8.290 nan 0.000 0.538 101 N N -0.144 118.692 118.700 0.226 0.000 2.438 101 N HA 0.541 5.270 4.740 -0.017 0.000 0.282 101 N C -0.016 175.505 175.510 0.019 0.000 1.037 101 N CA -0.351 52.714 53.050 0.025 0.000 0.942 101 N CB 0.692 39.233 38.487 0.089 0.000 1.136 101 N HN 0.759 nan 8.380 nan 0.000 0.481 102 Y N -1.625 118.630 120.300 -0.075 0.000 4.668 102 Y HA -0.261 4.279 4.550 -0.017 0.000 0.234 102 Y C -0.179 175.632 175.900 -0.149 0.000 1.056 102 Y CA 0.235 58.281 58.100 -0.090 0.000 2.025 102 Y CB -2.279 36.158 38.460 -0.038 0.000 1.613 102 Y HN 0.305 nan 8.280 nan 0.000 0.653 103 V N -4.197 115.608 119.914 -0.181 0.000 3.078 103 V HA 0.823 4.932 4.120 -0.017 0.000 0.311 103 V C -2.085 173.646 176.094 -0.605 0.000 1.138 103 V CA -1.757 60.385 62.300 -0.263 0.000 1.007 103 V CB 2.496 34.211 31.823 -0.179 0.000 1.045 103 V HN -0.230 nan 8.190 nan 0.000 0.432 104 P HA 0.323 nan 4.420 nan 0.000 0.310 104 P C -0.079 176.924 177.300 -0.496 0.000 1.399 104 P CA 0.263 62.892 63.100 -0.785 0.000 0.849 104 P CB 0.283 31.721 31.700 -0.437 0.000 2.098 105 F N -0.007 119.852 119.950 -0.152 0.000 2.619 105 F HA 0.347 4.864 4.527 -0.017 0.000 0.350 105 F C 1.677 177.423 175.800 -0.091 0.000 1.259 105 F CA -0.790 57.106 58.000 -0.174 0.000 1.204 105 F CB -1.313 37.553 39.000 -0.223 0.000 1.556 105 F HN 0.173 nan 8.300 nan 0.000 0.650 106 A N 2.032 124.819 122.820 -0.056 0.000 2.067 106 A HA 0.033 4.343 4.320 -0.017 0.000 0.217 106 A C -0.126 177.149 177.584 -0.516 0.000 1.156 106 A CA 0.897 52.742 52.037 -0.319 0.000 0.683 106 A CB -0.294 18.400 19.000 -0.510 0.000 0.808 106 A HN 0.447 nan 8.150 nan 0.000 0.455 107 Y N -2.469 117.841 120.300 0.018 0.000 2.373 107 Y HA 0.507 5.047 4.550 -0.017 0.000 0.336 107 Y C -1.062 174.806 175.900 -0.054 0.000 0.979 107 Y CA -1.093 57.021 58.100 0.023 0.000 1.080 107 Y CB 1.150 39.545 38.460 -0.109 0.000 1.190 107 Y HN 0.251 nan 8.280 nan 0.000 0.446 108 W N 1.257 122.605 121.300 0.079 0.000 2.736 108 W HA 0.693 5.343 4.660 -0.016 0.000 0.335 108 W C 0.436 176.995 176.519 0.066 0.000 1.059 108 W CA -1.138 56.221 57.345 0.023 0.000 1.226 108 W CB 1.736 31.174 29.460 -0.037 0.000 1.416 108 W HN 0.727 nan 8.180 nan 0.000 0.505 109 G N 1.638 110.595 108.800 0.260 0.000 2.667 109 G HA2 0.153 4.102 3.960 -0.017 0.000 0.250 109 G HA3 0.153 4.102 3.960 -0.017 0.000 0.250 109 G C 0.699 175.801 174.900 0.336 0.000 1.212 109 G CA -0.359 44.863 45.100 0.203 0.000 0.874 109 G HN 0.562 nan 8.290 nan 0.000 0.561 110 Q N 0.047 119.960 119.800 0.187 0.000 2.451 110 Q HA 0.240 4.570 4.340 -0.017 0.000 0.206 110 Q C 0.806 176.837 176.000 0.051 0.000 0.947 110 Q CA 0.890 56.796 55.803 0.172 0.000 0.937 110 Q CB -0.223 28.566 28.738 0.084 0.000 1.025 110 Q HN 1.808 nan 8.270 nan 0.000 0.511 111 G N 0.336 109.051 108.800 -0.142 0.000 2.719 111 G HA2 -0.144 3.806 3.960 -0.017 0.000 0.686 111 G HA3 -0.144 3.806 3.960 -0.017 0.000 0.686 111 G C -0.948 173.822 174.900 -0.217 0.000 1.201 111 G CA -0.255 44.506 45.100 -0.565 0.000 0.768 111 G HN 0.183 nan 8.290 nan 0.000 0.629 112 T N 1.845 116.317 114.554 -0.136 0.000 2.809 112 T HA 0.517 4.856 4.350 -0.017 0.000 0.284 112 T C 0.022 174.739 174.700 0.027 0.000 0.992 112 T CA -0.416 61.681 62.100 -0.004 0.000 0.957 112 T CB 1.514 70.436 68.868 0.090 0.000 0.942 112 T HN 1.002 nan 8.240 nan 0.000 0.439 113 L N 5.708 126.927 121.223 -0.006 0.000 2.281 113 L HA 0.563 4.893 4.340 -0.017 0.000 0.285 113 L C -0.712 176.185 176.870 0.046 0.000 1.074 113 L CA -0.060 54.782 54.840 0.004 0.000 0.817 113 L CB 0.522 42.555 42.059 -0.043 0.000 1.168 113 L HN 0.399 nan 8.230 nan 0.000 0.434 114 V N 4.489 124.473 119.914 0.118 0.000 2.398 114 V HA 0.465 4.575 4.120 -0.017 0.000 0.286 114 V C 0.081 176.223 176.094 0.079 0.000 1.026 114 V CA -0.458 61.915 62.300 0.122 0.000 0.868 114 V CB 1.622 33.591 31.823 0.244 0.000 0.982 114 V HN 0.842 nan 8.190 nan 0.000 0.443 115 T N 4.594 119.168 114.554 0.032 0.000 2.772 115 T HA 0.436 4.776 4.350 -0.017 0.000 0.288 115 T C -0.258 174.485 174.700 0.071 0.000 0.994 115 T CA -0.341 61.779 62.100 0.032 0.000 0.951 115 T CB 1.340 70.166 68.868 -0.070 0.000 0.933 115 T HN 0.318 nan 8.240 nan 0.000 0.447 116 V N 3.640 123.615 119.914 0.103 0.000 2.385 116 V HA 0.691 4.801 4.120 -0.017 0.000 0.269 116 V C 0.282 176.456 176.094 0.135 0.000 1.043 116 V CA -0.173 62.189 62.300 0.103 0.000 0.906 116 V CB 0.964 32.842 31.823 0.092 0.000 0.995 116 V HN 0.934 nan 8.190 nan 0.000 0.467 117 S N 3.373 119.160 115.700 0.144 0.000 2.552 117 S HA 0.661 5.121 4.470 -0.017 0.000 0.272 117 S C 0.493 175.156 174.600 0.104 0.000 1.150 117 S CA 0.224 58.520 58.200 0.160 0.000 0.849 117 S CB 1.983 65.400 63.200 0.361 0.000 1.113 117 S HN 0.874 nan 8.310 nan 0.000 0.458 118 A N 1.907 124.752 122.820 0.041 0.000 2.178 118 A HA 0.676 4.986 4.320 -0.017 0.000 0.211 118 A C 1.115 178.699 177.584 0.000 0.000 1.157 118 A CA 0.782 52.829 52.037 0.017 0.000 0.780 118 A CB -0.700 18.296 19.000 -0.007 0.000 0.828 118 A HN 1.329 nan 8.150 nan 0.000 0.476 119 A N 0.654 123.446 122.820 -0.047 0.000 2.407 119 A HA 0.503 4.812 4.320 -0.017 0.000 0.248 119 A C 0.866 178.496 177.584 0.076 0.000 1.082 119 A CA 0.406 52.366 52.037 -0.129 0.000 0.785 119 A CB -0.231 18.419 19.000 -0.583 0.000 1.020 119 A HN 0.639 nan 8.150 nan 0.000 0.489 120 T N -0.428 114.172 114.554 0.077 0.000 2.874 120 T HA 0.505 4.845 4.350 -0.017 0.000 0.281 120 T C 0.342 175.211 174.700 0.282 0.000 0.994 120 T CA -0.319 61.877 62.100 0.159 0.000 1.015 120 T CB 0.465 69.402 68.868 0.114 0.000 1.028 120 T HN 0.561 nan 8.240 nan 0.000 0.523 121 T N 2.562 117.271 114.554 0.258 0.000 2.916 121 T HA 0.378 4.718 4.350 -0.017 0.000 0.303 121 T C -0.023 174.866 174.700 0.315 0.000 1.025 121 T CA -0.096 62.188 62.100 0.306 0.000 1.142 121 T CB 0.213 69.199 68.868 0.197 0.000 0.947 121 T HN 0.751 nan 8.240 nan 0.000 0.544 122 T N 2.656 117.455 114.554 0.407 0.000 2.881 122 T HA 0.594 4.934 4.350 -0.017 0.000 0.291 122 T C 0.132 174.999 174.700 0.280 0.000 0.990 122 T CA -0.678 61.629 62.100 0.346 0.000 0.976 122 T CB 1.342 70.487 68.868 0.463 0.000 0.970 122 T HN 0.777 nan 8.240 nan 0.000 0.438 123 A N 5.324 128.256 122.820 0.186 0.000 2.425 123 A HA 0.631 4.940 4.320 -0.017 0.000 0.242 123 A C -2.098 175.483 177.584 -0.006 0.000 1.077 123 A CA -1.150 50.931 52.037 0.073 0.000 0.781 123 A CB -0.271 18.783 19.000 0.089 0.000 1.020 123 A HN 0.528 nan 8.150 nan 0.000 0.494 124 P HA 0.218 nan 4.420 nan 0.000 0.274 124 P C -0.537 176.710 177.300 -0.090 0.000 1.231 124 P CA -0.194 62.877 63.100 -0.048 0.000 0.790 124 P CB 0.882 32.487 31.700 -0.158 0.000 0.951 125 S N 0.392 116.031 115.700 -0.103 0.000 2.508 125 S HA 0.402 4.862 4.470 -0.017 0.000 0.284 125 S C -0.052 174.305 174.600 -0.404 0.000 1.192 125 S CA -0.587 57.450 58.200 -0.272 0.000 1.070 125 S CB 0.727 63.784 63.200 -0.239 0.000 1.004 125 S HN 0.196 nan 8.310 nan 0.000 0.493 126 V N 4.065 123.651 119.914 -0.548 0.000 2.495 126 V HA 0.493 4.602 4.120 -0.017 0.000 0.298 126 V C -1.403 174.311 176.094 -0.633 0.000 1.031 126 V CA -0.650 61.390 62.300 -0.433 0.000 0.871 126 V CB 0.845 32.511 31.823 -0.263 0.000 0.988 126 V HN 0.803 nan 8.190 nan 0.000 0.432 127 Y N 5.194 125.490 120.300 -0.007 0.000 2.425 127 Y HA 0.566 5.106 4.550 -0.017 0.000 0.344 127 Y C -2.293 173.615 175.900 0.013 0.000 0.969 127 Y CA -3.040 55.062 58.100 0.004 0.000 1.052 127 Y CB 2.142 40.608 38.460 0.010 0.000 1.215 127 Y HN 0.419 nan 8.280 nan 0.000 0.451 128 P HA 0.176 nan 4.420 nan 0.000 0.271 128 P C -0.872 176.497 177.300 0.115 0.000 1.218 128 P CA -0.045 63.131 63.100 0.127 0.000 0.780 128 P CB 1.286 33.061 31.700 0.125 0.000 0.901 129 L N 3.074 124.349 121.223 0.087 0.000 2.277 129 L HA 0.398 4.728 4.340 -0.017 0.000 0.284 129 L C -0.239 176.620 176.870 -0.018 0.000 1.028 129 L CA -0.773 54.093 54.840 0.044 0.000 0.835 129 L CB 1.417 43.503 42.059 0.044 0.000 1.215 129 L HN 0.087 nan 8.230 nan 0.000 0.425 130 V N 4.056 123.969 119.914 -0.003 0.000 2.588 130 V HA 0.439 4.548 4.120 -0.017 0.000 0.304 130 V C -2.035 174.060 176.094 0.002 0.000 1.042 130 V CA -1.754 60.536 62.300 -0.017 0.000 0.877 130 V CB 1.972 33.852 31.823 0.095 0.000 0.996 130 V HN 0.556 nan 8.190 nan 0.000 0.425 131 P HA 0.182 nan 4.420 nan 0.000 0.268 131 P C 0.400 177.734 177.300 0.056 0.000 1.208 131 P CA 0.220 63.330 63.100 0.017 0.000 0.777 131 P CB 0.406 32.124 31.700 0.029 0.000 0.875 132 G N 0.781 109.605 108.800 0.039 0.000 2.614 132 G HA2 0.009 3.958 3.960 -0.017 0.000 0.239 132 G HA3 0.009 3.958 3.960 -0.017 0.000 0.239 132 G C -0.033 174.898 174.900 0.053 0.000 1.240 132 G CA -0.611 44.513 45.100 0.041 0.000 0.842 132 G HN 0.636 nan 8.290 nan 0.000 0.584 133 C N 1.340 120.669 119.300 0.047 0.000 2.767 133 C HA 0.214 4.664 4.460 -0.017 0.000 0.402 133 C C 1.539 176.555 174.990 0.044 0.000 1.307 133 C CA 0.676 59.723 59.018 0.048 0.000 1.296 133 C CB -2.458 25.304 27.740 0.036 0.000 2.190 133 C HN 1.077 nan 8.230 nan 0.000 0.613 134 S N 2.126 117.860 115.700 0.057 0.000 3.310 134 S HA -0.150 4.309 4.470 -0.017 0.000 0.431 134 S C 0.299 174.920 174.600 0.036 0.000 0.807 134 S CA 0.818 59.048 58.200 0.050 0.000 1.358 134 S CB -0.545 62.680 63.200 0.040 0.000 1.027 134 S HN 0.860 nan 8.310 nan 0.000 0.666 135 D N 1.416 121.837 120.400 0.036 0.000 2.530 135 D HA 0.172 4.802 4.640 -0.017 0.000 0.253 135 D C -0.276 176.037 176.300 0.022 0.000 1.338 135 D CA 0.100 54.115 54.000 0.025 0.000 0.806 135 D CB 1.175 41.988 40.800 0.021 0.000 1.160 135 D HN 0.501 nan 8.370 nan 0.000 0.514 136 T N 0.358 114.928 114.554 0.027 0.000 2.933 136 T HA 0.364 4.703 4.350 -0.017 0.000 0.305 136 T C -0.328 174.387 174.700 0.025 0.000 1.092 136 T CA -0.659 61.453 62.100 0.021 0.000 1.008 136 T CB 2.292 71.169 68.868 0.015 0.000 1.102 136 T HN -0.104 nan 8.240 nan 0.000 0.469 137 S N 0.669 116.380 115.700 0.018 0.000 2.475 137 S HA 0.817 5.277 4.470 -0.017 0.000 0.298 137 S C 0.769 175.378 174.600 0.015 0.000 1.119 137 S CA -0.150 58.061 58.200 0.019 0.000 1.085 137 S CB 1.678 64.886 63.200 0.015 0.000 1.028 137 S HN 1.211 nan 8.310 nan 0.000 0.489 138 G N 0.829 109.640 108.800 0.017 0.000 4.474 138 G HA2 -0.008 3.942 3.960 -0.017 0.000 0.202 138 G HA3 -0.008 3.942 3.960 -0.017 0.000 0.202 138 G C 0.792 175.709 174.900 0.029 0.000 0.708 138 G CA 0.243 45.359 45.100 0.027 0.000 0.806 138 G HN 0.984 nan 8.290 nan 0.000 0.508 139 S N 0.179 115.892 115.700 0.020 0.000 2.475 139 S HA 0.327 4.787 4.470 -0.017 0.000 0.224 139 S C 1.129 175.741 174.600 0.020 0.000 1.042 139 S CA 1.016 59.228 58.200 0.020 0.000 0.935 139 S CB 0.196 63.403 63.200 0.011 0.000 0.801 139 S HN 1.191 nan 8.310 nan 0.000 0.509 140 S N 1.571 117.277 115.700 0.010 0.000 2.552 140 S HA 0.718 5.178 4.470 -0.017 0.000 0.314 140 S C -0.691 173.903 174.600 -0.009 0.000 1.099 140 S CA -0.774 57.424 58.200 -0.003 0.000 1.070 140 S CB 1.577 64.764 63.200 -0.021 0.000 0.998 140 S HN 0.195 nan 8.310 nan 0.000 0.474 141 V N 3.200 123.108 119.914 -0.010 0.000 2.481 141 V HA 0.519 4.629 4.120 -0.017 0.000 0.286 141 V C 0.362 176.369 176.094 -0.145 0.000 1.042 141 V CA -0.581 61.692 62.300 -0.044 0.000 0.928 141 V CB 1.526 33.364 31.823 0.025 0.000 0.986 141 V HN 0.967 nan 8.190 nan 0.000 0.462 142 T N 6.502 120.955 114.554 -0.168 0.000 2.749 142 T HA 0.625 4.965 4.350 -0.017 0.000 0.287 142 T C -0.475 174.048 174.700 -0.296 0.000 0.970 142 T CA -0.332 61.638 62.100 -0.217 0.000 0.980 142 T CB 0.681 69.461 68.868 -0.146 0.000 0.924 142 T HN 0.242 nan 8.240 nan 0.000 0.456 143 L N 2.027 123.015 121.223 -0.391 0.000 2.256 143 L HA 0.987 5.316 4.340 -0.017 0.000 0.261 143 L C 0.712 177.433 176.870 -0.248 0.000 1.022 143 L CA -0.570 54.023 54.840 -0.411 0.000 0.828 143 L CB 1.465 43.146 42.059 -0.631 0.000 1.374 143 L HN 0.864 nan 8.230 nan 0.000 0.436 144 G N -0.802 107.994 108.800 -0.007 0.000 2.488 144 G HA2 0.507 4.457 3.960 -0.017 0.000 0.301 144 G HA3 0.507 4.457 3.960 -0.017 0.000 0.301 144 G C -2.215 172.890 174.900 0.342 0.000 1.339 144 G CA -0.327 44.940 45.100 0.278 0.000 0.803 144 G HN 0.583 nan 8.290 nan 0.000 0.482 145 c N -0.283 118.484 118.600 0.279 0.000 2.535 145 c HA 0.663 5.222 4.570 -0.017 0.000 0.319 145 c C -0.403 173.738 174.090 0.085 0.000 1.171 145 c CA -0.624 55.763 56.329 0.097 0.000 1.394 145 c CB 0.657 43.115 42.510 -0.087 0.000 1.990 145 c HN 0.807 nan 8.230 nan 0.000 0.466 146 L N 4.700 125.978 121.223 0.093 0.000 2.276 146 L HA 0.710 5.040 4.340 -0.017 0.000 0.286 146 L C -0.521 176.390 176.870 0.069 0.000 1.061 146 L CA 0.311 55.216 54.840 0.108 0.000 0.807 146 L CB 1.006 43.162 42.059 0.162 0.000 1.177 146 L HN 0.526 nan 8.230 nan 0.000 0.429 147 V N 5.845 125.803 119.914 0.073 0.000 2.357 147 V HA 0.520 4.630 4.120 -0.017 0.000 0.284 147 V C -0.104 176.094 176.094 0.174 0.000 1.018 147 V CA -0.720 61.612 62.300 0.053 0.000 0.841 147 V CB 1.142 32.964 31.823 -0.003 0.000 0.991 147 V HN 0.782 nan 8.190 nan 0.000 0.437 148 K N 2.857 123.346 120.400 0.149 0.000 2.371 148 K HA 0.636 4.946 4.320 -0.017 0.000 0.251 148 K C 0.656 177.349 176.600 0.154 0.000 0.934 148 K CA 0.092 56.477 56.287 0.165 0.000 0.798 148 K CB 1.867 34.460 32.500 0.156 0.000 1.204 148 K HN 0.941 nan 8.250 nan 0.000 0.427 149 G N 2.721 111.591 108.800 0.115 0.000 2.176 149 G HA2 -0.281 3.669 3.960 -0.017 0.000 0.252 149 G HA3 -0.281 3.669 3.960 -0.017 0.000 0.252 149 G C -0.601 174.445 174.900 0.244 0.000 1.024 149 G CA 0.940 46.053 45.100 0.022 0.000 0.755 149 G HN 0.647 nan 8.290 nan 0.000 0.507 150 Y N -1.742 118.702 120.300 0.241 0.000 2.453 150 Y HA 0.865 5.404 4.550 -0.018 0.000 0.326 150 Y C -0.350 175.834 175.900 0.473 0.000 1.186 150 Y CA -2.781 55.429 58.100 0.183 0.000 1.200 150 Y CB 1.345 39.669 38.460 -0.226 0.000 1.247 150 Y HN 0.475 nan 8.280 nan 0.000 0.482 151 F N 3.564 123.727 119.950 0.355 0.000 2.672 151 F HA 0.553 5.069 4.527 -0.018 0.000 0.311 151 F C -2.948 173.095 175.800 0.406 0.000 1.113 151 F CA -2.100 56.090 58.000 0.317 0.000 0.996 151 F CB 2.058 41.084 39.000 0.044 0.000 1.286 151 F HN 0.464 nan 8.300 nan 0.000 0.441 152 P HA 0.222 nan 4.420 nan 0.000 0.328 152 P C -0.870 176.338 177.300 -0.153 0.000 1.305 152 P CA -0.112 62.433 63.100 -0.925 0.000 0.745 152 P CB 0.932 32.038 31.700 -0.991 0.000 1.462 153 E N -0.050 119.939 120.200 -0.350 0.000 2.371 153 E HA 0.268 4.608 4.350 -0.017 0.000 0.257 153 E C -1.828 174.700 176.600 -0.120 0.000 1.134 153 E CA -1.110 55.164 56.400 -0.210 0.000 0.919 153 E CB -0.316 29.150 29.700 -0.389 0.000 1.025 153 E HN 0.407 nan 8.360 nan 0.000 0.438 154 P HA 0.346 nan 4.420 nan 0.000 0.288 154 P C -0.825 176.462 177.300 -0.022 0.000 1.297 154 P CA -0.638 62.442 63.100 -0.034 0.000 0.864 154 P CB 1.161 32.825 31.700 -0.061 0.000 1.237 155 V N 0.045 119.884 119.914 -0.125 0.000 2.680 155 V HA 0.571 4.680 4.120 -0.017 0.000 0.309 155 V C 0.168 176.178 176.094 -0.140 0.000 1.052 155 V CA -0.349 61.805 62.300 -0.242 0.000 0.908 155 V CB 1.959 33.398 31.823 -0.641 0.000 1.001 155 V HN 0.851 nan 8.190 nan 0.000 0.431 156 T N 1.222 115.700 114.554 -0.127 0.000 2.856 156 T HA 0.833 5.173 4.350 -0.017 0.000 0.283 156 T C -0.915 173.709 174.700 -0.126 0.000 1.008 156 T CA -0.700 61.343 62.100 -0.094 0.000 0.997 156 T CB 1.728 70.554 68.868 -0.069 0.000 0.992 156 T HN 0.351 nan 8.240 nan 0.000 0.454 157 V N 3.228 123.076 119.914 -0.109 0.000 2.604 157 V HA 0.728 4.838 4.120 -0.017 0.000 0.305 157 V C -0.145 175.859 176.094 -0.151 0.000 1.043 157 V CA -0.974 61.218 62.300 -0.180 0.000 0.888 157 V CB 1.545 33.268 31.823 -0.166 0.000 0.995 157 V HN 1.180 nan 8.190 nan 0.000 0.429 158 K N 2.116 122.357 120.400 -0.266 0.000 2.466 158 K HA 0.745 5.054 4.320 -0.017 0.000 0.260 158 K C -2.060 174.317 176.600 -0.373 0.000 1.011 158 K CA -1.037 55.155 56.287 -0.158 0.000 0.871 158 K CB 2.303 34.766 32.500 -0.062 0.000 1.404 158 K HN 0.451 nan 8.250 nan 0.000 0.450 159 W N 0.502 121.763 121.300 -0.066 0.000 2.702 159 W HA 0.348 4.998 4.660 -0.017 0.000 0.331 159 W C -0.492 176.002 176.519 -0.042 0.000 1.049 159 W CA -0.293 57.010 57.345 -0.070 0.000 1.230 159 W CB 1.537 30.970 29.460 -0.044 0.000 1.408 159 W HN 0.737 nan 8.180 nan 0.000 0.492 160 N N 3.025 121.815 118.700 0.151 0.000 2.714 160 N HA -0.291 4.439 4.740 -0.017 0.000 0.252 160 N C -0.628 175.041 175.510 0.265 0.000 1.014 160 N CA 1.520 54.679 53.050 0.182 0.000 0.735 160 N CB -1.898 36.731 38.487 0.238 0.000 0.924 160 N HN 0.733 nan 8.380 nan 0.000 0.540 161 Y N -2.898 117.423 120.300 0.034 0.000 4.177 161 Y HA -0.239 4.300 4.550 -0.018 0.000 0.227 161 Y C 1.594 177.509 175.900 0.025 0.000 1.154 161 Y CA 1.802 59.908 58.100 0.011 0.000 1.887 161 Y CB -1.654 36.812 38.460 0.010 0.000 1.594 161 Y HN 0.569 nan 8.280 nan 0.000 0.668 162 G N -1.983 106.893 108.800 0.127 0.000 2.194 162 G HA2 -0.147 3.803 3.960 -0.017 0.000 0.236 162 G HA3 -0.147 3.803 3.960 -0.017 0.000 0.236 162 G C 1.085 176.056 174.900 0.119 0.000 0.987 162 G CA 0.502 45.669 45.100 0.110 0.000 0.635 162 G HN 1.365 nan 8.290 nan 0.000 0.520 163 A N -0.819 122.086 122.820 0.141 0.000 2.067 163 A HA 0.532 4.842 4.320 -0.017 0.000 0.219 163 A C 1.189 178.837 177.584 0.107 0.000 1.158 163 A CA 1.663 53.769 52.037 0.116 0.000 0.661 163 A CB 0.026 19.099 19.000 0.123 0.000 0.801 163 A HN 1.231 nan 8.150 nan 0.000 0.452 164 L N 0.711 122.016 121.223 0.137 0.000 2.276 164 L HA 0.470 4.800 4.340 -0.017 0.000 0.286 164 L C 0.873 177.809 176.870 0.111 0.000 1.024 164 L CA 0.703 55.611 54.840 0.113 0.000 0.826 164 L CB 1.346 43.487 42.059 0.138 0.000 1.211 164 L HN 0.205 nan 8.230 nan 0.000 0.422 165 S N 0.735 116.470 115.700 0.058 0.000 2.691 165 S HA 0.172 4.631 4.470 -0.017 0.000 0.258 165 S C 0.719 175.325 174.600 0.009 0.000 1.078 165 S CA 0.239 58.470 58.200 0.052 0.000 1.000 165 S CB -0.114 63.119 63.200 0.054 0.000 0.942 165 S HN 0.550 nan 8.310 nan 0.000 0.521 166 S N 1.197 116.893 115.700 -0.007 0.000 2.549 166 S HA 0.469 4.928 4.470 -0.017 0.000 0.279 166 S C 1.352 175.913 174.600 -0.065 0.000 1.321 166 S CA 0.788 58.972 58.200 -0.026 0.000 1.054 166 S CB -0.103 63.086 63.200 -0.019 0.000 0.899 166 S HN 1.724 nan 8.310 nan 0.000 0.497 167 G N 2.774 111.534 108.800 -0.067 0.000 2.148 167 G HA2 -0.217 3.732 3.960 -0.017 0.000 0.254 167 G HA3 -0.217 3.732 3.960 -0.017 0.000 0.254 167 G C 0.064 174.878 174.900 -0.144 0.000 0.981 167 G CA 0.202 45.243 45.100 -0.099 0.000 0.670 167 G HN 1.025 nan 8.290 nan 0.000 0.528 168 V N 1.742 121.584 119.914 -0.120 0.000 2.498 168 V HA 0.626 4.735 4.120 -0.017 0.000 0.279 168 V C 0.405 176.475 176.094 -0.039 0.000 1.048 168 V CA -0.443 61.782 62.300 -0.124 0.000 0.967 168 V CB 1.417 33.223 31.823 -0.029 0.000 0.988 168 V HN 0.305 nan 8.190 nan 0.000 0.473 169 R N 2.933 123.417 120.500 -0.027 0.000 2.451 169 R HA 0.498 4.827 4.340 -0.017 0.000 0.307 169 R C -0.798 175.538 176.300 0.061 0.000 0.965 169 R CA -0.415 55.692 56.100 0.012 0.000 0.865 169 R CB 1.801 32.094 30.300 -0.011 0.000 1.174 169 R HN 0.661 nan 8.270 nan 0.000 0.455 170 T N 2.546 117.144 114.554 0.074 0.000 2.809 170 T HA 0.242 4.582 4.350 -0.017 0.000 0.296 170 T C 0.609 175.350 174.700 0.069 0.000 1.015 170 T CA -0.649 61.505 62.100 0.091 0.000 0.954 170 T CB 1.434 70.362 68.868 0.099 0.000 0.950 170 T HN 0.381 nan 8.240 nan 0.000 0.450 171 V N 2.009 121.966 119.914 0.071 0.000 3.003 171 V HA 0.575 4.685 4.120 -0.017 0.000 0.305 171 V C 0.877 177.017 176.094 0.076 0.000 1.078 171 V CA -0.799 61.541 62.300 0.065 0.000 1.083 171 V CB 1.212 33.073 31.823 0.064 0.000 1.039 171 V HN 0.810 nan 8.190 nan 0.000 0.481 172 S N 2.592 118.336 115.700 0.072 0.000 2.563 172 S HA 0.202 4.662 4.470 -0.017 0.000 0.284 172 S C 0.637 175.307 174.600 0.116 0.000 1.331 172 S CA 0.140 58.390 58.200 0.084 0.000 1.047 172 S CB -0.006 63.239 63.200 0.074 0.000 0.859 172 S HN 2.000 nan 8.310 nan 0.000 0.514 173 S N 3.463 119.251 115.700 0.147 0.000 2.573 173 S HA 0.372 4.832 4.470 -0.017 0.000 0.277 173 S C -0.225 174.505 174.600 0.216 0.000 1.346 173 S CA -0.700 57.632 58.200 0.219 0.000 1.034 173 S CB 0.494 63.850 63.200 0.261 0.000 0.879 173 S HN 0.616 nan 8.310 nan 0.000 0.528 174 V N 2.961 123.003 119.914 0.213 0.000 2.680 174 V HA 0.505 4.615 4.120 -0.017 0.000 0.309 174 V C -0.460 175.671 176.094 0.062 0.000 1.052 174 V CA -0.960 61.422 62.300 0.137 0.000 0.908 174 V CB 1.657 33.526 31.823 0.077 0.000 1.001 174 V HN 0.921 nan 8.190 nan 0.000 0.431 175 L N 4.300 125.481 121.223 -0.070 0.000 2.264 175 L HA 0.607 4.937 4.340 -0.017 0.000 0.289 175 L C -0.389 176.365 176.870 -0.194 0.000 1.044 175 L CA 0.595 55.211 54.840 -0.374 0.000 0.807 175 L CB 1.064 42.844 42.059 -0.464 0.000 1.192 175 L HN 0.810 nan 8.230 nan 0.000 0.425 176 Q N 3.183 122.878 119.800 -0.175 0.000 2.271 176 Q HA 0.249 4.579 4.340 -0.017 0.000 0.268 176 Q C -0.137 175.841 176.000 -0.037 0.000 1.021 176 Q CA -0.268 55.488 55.803 -0.078 0.000 0.802 176 Q CB 1.733 30.452 28.738 -0.031 0.000 1.282 176 Q HN 0.800 nan 8.270 nan 0.000 0.431 177 S N 2.513 118.192 115.700 -0.036 0.000 3.614 177 S HA -0.259 4.200 4.470 -0.017 0.000 0.360 177 S C 0.775 175.384 174.600 0.016 0.000 1.023 177 S CA 1.987 60.190 58.200 0.005 0.000 1.114 177 S CB -1.620 61.610 63.200 0.051 0.000 0.907 177 S HN 1.527 nan 8.310 nan 0.000 0.470 178 G N -1.412 107.284 108.800 -0.173 0.000 2.199 178 G HA2 -0.266 3.684 3.960 -0.017 0.000 0.254 178 G HA3 -0.266 3.684 3.960 -0.017 0.000 0.254 178 G C -0.025 174.425 174.900 -0.750 0.000 0.982 178 G CA 0.293 45.109 45.100 -0.474 0.000 0.632 178 G HN 0.877 nan 8.290 nan 0.000 0.529 179 F N -0.741 119.047 119.950 -0.271 0.000 2.593 179 F HA 0.784 5.300 4.527 -0.017 0.000 0.320 179 F C 0.116 175.686 175.800 -0.383 0.000 1.060 179 F CA -1.476 56.400 58.000 -0.208 0.000 0.940 179 F CB 1.282 40.216 39.000 -0.110 0.000 1.268 179 F HN -0.013 nan 8.300 nan 0.000 0.475 180 Y N 0.327 120.523 120.300 -0.174 0.000 2.419 180 Y HA 0.620 5.159 4.550 -0.017 0.000 0.328 180 Y C 0.114 175.747 175.900 -0.445 0.000 1.162 180 Y CA -0.592 57.227 58.100 -0.468 0.000 1.174 180 Y CB 2.080 39.969 38.460 -0.952 0.000 1.228 180 Y HN 0.540 nan 8.280 nan 0.000 0.473 181 S N 2.551 118.285 115.700 0.056 0.000 2.541 181 S HA 0.882 5.342 4.470 -0.017 0.000 0.271 181 S C -1.514 173.245 174.600 0.265 0.000 1.133 181 S CA -0.841 57.487 58.200 0.212 0.000 0.876 181 S CB 1.761 65.040 63.200 0.131 0.000 1.105 181 S HN 0.692 nan 8.310 nan 0.000 0.470 182 L N -1.350 120.037 121.223 0.273 0.000 2.502 182 L HA 1.030 5.360 4.340 -0.017 0.000 0.253 182 L C -0.837 176.116 176.870 0.138 0.000 1.070 182 L CA -0.786 54.169 54.840 0.191 0.000 0.871 182 L CB 1.399 43.577 42.059 0.197 0.000 1.487 182 L HN 0.967 nan 8.230 nan 0.000 0.408 183 S N -0.935 114.832 115.700 0.112 0.000 2.540 183 S HA 0.839 5.299 4.470 -0.017 0.000 0.275 183 S C -0.862 173.807 174.600 0.115 0.000 1.123 183 S CA -0.468 57.794 58.200 0.104 0.000 0.907 183 S CB 1.485 64.742 63.200 0.094 0.000 1.081 183 S HN 1.009 nan 8.310 nan 0.000 0.476 184 S N 1.428 117.222 115.700 0.157 0.000 2.500 184 S HA 0.810 5.270 4.470 -0.017 0.000 0.301 184 S C -1.356 173.439 174.600 0.326 0.000 1.092 184 S CA -0.644 57.704 58.200 0.248 0.000 1.030 184 S CB 0.250 63.638 63.200 0.313 0.000 1.031 184 S HN 0.646 nan 8.310 nan 0.000 0.483 185 L N 3.643 124.963 121.223 0.163 0.000 2.370 185 L HA 0.811 5.141 4.340 -0.017 0.000 0.266 185 L C -0.596 176.093 176.870 -0.302 0.000 1.002 185 L CA -0.807 54.011 54.840 -0.038 0.000 0.818 185 L CB 2.023 44.051 42.059 -0.050 0.000 1.325 185 L HN 0.466 nan 8.230 nan 0.000 0.418 186 V N 0.465 120.025 119.914 -0.589 0.000 2.709 186 V HA 0.657 4.766 4.120 -0.017 0.000 0.308 186 V C -0.870 174.956 176.094 -0.447 0.000 1.062 186 V CA -0.035 61.857 62.300 -0.679 0.000 0.901 186 V CB 2.473 33.533 31.823 -1.272 0.000 1.003 186 V HN 0.803 nan 8.190 nan 0.000 0.425 187 T N 6.387 120.762 114.554 -0.299 0.000 2.788 187 T HA 0.615 4.955 4.350 -0.017 0.000 0.296 187 T C -0.495 174.106 174.700 -0.166 0.000 1.009 187 T CA -0.308 61.669 62.100 -0.205 0.000 0.949 187 T CB 0.967 69.753 68.868 -0.136 0.000 0.946 187 T HN 0.982 nan 8.240 nan 0.000 0.453 188 V N 1.838 121.665 119.914 -0.145 0.000 2.823 188 V HA 0.747 4.857 4.120 -0.017 0.000 0.312 188 V C -2.977 173.106 176.094 -0.018 0.000 1.072 188 V CA -3.465 58.788 62.300 -0.079 0.000 0.937 188 V CB 1.510 33.290 31.823 -0.071 0.000 1.013 188 V HN 0.398 nan 8.190 nan 0.000 0.430 189 P HA 0.121 nan 4.420 nan 0.000 0.264 189 P C 0.930 178.269 177.300 0.064 0.000 1.179 189 P CA 0.462 63.578 63.100 0.026 0.000 0.763 189 P CB 0.598 32.312 31.700 0.024 0.000 0.806 190 S N 1.159 116.899 115.700 0.067 0.000 2.419 190 S HA -0.139 4.320 4.470 -0.017 0.000 0.233 190 S C 1.779 176.430 174.600 0.085 0.000 1.016 190 S CA 1.715 59.974 58.200 0.098 0.000 0.974 190 S CB -0.650 62.593 63.200 0.072 0.000 0.786 190 S HN 0.676 nan 8.310 nan 0.000 0.492 191 S N 1.251 116.985 115.700 0.057 0.000 2.453 191 S HA -0.097 4.362 4.470 -0.017 0.000 0.231 191 S C 2.011 176.640 174.600 0.048 0.000 1.005 191 S CA 1.244 59.467 58.200 0.038 0.000 0.949 191 S CB -0.855 62.361 63.200 0.026 0.000 0.774 191 S HN 0.708 nan 8.310 nan 0.000 0.510 192 T N -2.675 111.928 114.554 0.082 0.000 2.851 192 T HA 0.018 4.357 4.350 -0.017 0.000 0.262 192 T C 0.192 174.991 174.700 0.164 0.000 1.043 192 T CA 0.168 62.332 62.100 0.106 0.000 1.140 192 T CB -0.471 68.462 68.868 0.109 0.000 0.872 192 T HN 0.603 nan 8.240 nan 0.000 0.446 193 W N 2.829 124.131 121.300 0.003 0.000 2.702 193 W HA 0.536 5.186 4.660 -0.017 0.000 0.331 193 W C -2.416 174.108 176.519 0.008 0.000 1.049 193 W CA -2.542 54.808 57.345 0.009 0.000 1.230 193 W CB 2.071 31.533 29.460 0.003 0.000 1.408 193 W HN -0.107 nan 8.180 nan 0.000 0.492 194 P HA -0.055 nan 4.420 nan 0.000 0.253 194 P C 1.213 178.215 177.300 -0.497 0.000 1.281 194 P CA 0.734 63.019 63.100 -1.359 0.000 0.792 194 P CB 0.530 31.402 31.700 -1.381 0.000 1.193 195 S N -0.057 115.504 115.700 -0.232 0.000 2.353 195 S HA -0.136 4.324 4.470 -0.017 0.000 0.222 195 S C 1.023 175.597 174.600 -0.042 0.000 1.035 195 S CA 1.067 59.206 58.200 -0.102 0.000 1.025 195 S CB -0.309 62.867 63.200 -0.041 0.000 0.902 195 S HN 0.276 nan 8.310 nan 0.000 0.440 196 Q N 1.133 120.947 119.800 0.024 0.000 2.257 196 Q HA 0.326 4.656 4.340 -0.017 0.000 0.262 196 Q C -0.579 175.503 176.000 0.138 0.000 0.997 196 Q CA -0.446 55.402 55.803 0.076 0.000 0.873 196 Q CB 1.474 30.269 28.738 0.095 0.000 1.312 196 Q HN 0.516 nan 8.270 nan 0.000 0.450 197 T N -1.201 113.436 114.554 0.137 0.000 2.736 197 T HA 0.119 4.459 4.350 -0.017 0.000 0.275 197 T C 0.117 174.962 174.700 0.241 0.000 0.962 197 T CA -0.441 61.768 62.100 0.183 0.000 1.214 197 T CB -0.422 68.543 68.868 0.162 0.000 0.904 197 T HN 0.230 nan 8.240 nan 0.000 0.529 198 V N 6.120 126.232 119.914 0.331 0.000 2.334 198 V HA 0.378 4.487 4.120 -0.017 0.000 0.267 198 V C 0.395 176.678 176.094 0.316 0.000 1.040 198 V CA -0.644 61.863 62.300 0.345 0.000 0.866 198 V CB 0.248 32.269 31.823 0.329 0.000 1.019 198 V HN 0.866 nan 8.190 nan 0.000 0.468 199 I N 5.078 125.786 120.570 0.230 0.000 2.441 199 I HA 0.455 4.614 4.170 -0.017 0.000 0.295 199 I C 0.239 176.223 176.117 -0.222 0.000 0.994 199 I CA -0.482 60.826 61.300 0.012 0.000 1.144 199 I CB 1.795 39.742 38.000 -0.089 0.000 1.314 199 I HN 0.762 nan 8.210 nan 0.000 0.445 200 c N 3.713 121.969 118.600 -0.573 0.000 2.350 200 c HA 0.594 5.154 4.570 -0.017 0.000 0.348 200 c C -0.375 173.309 174.090 -0.677 0.000 1.260 200 c CA -0.810 54.854 56.329 -1.108 0.000 1.966 200 c CB -0.091 41.486 42.510 -1.555 0.000 2.380 200 c HN 0.756 nan 8.230 nan 0.000 0.535 201 N N 1.919 120.229 118.700 -0.650 0.000 2.444 201 N HA 0.565 5.295 4.740 -0.017 0.000 0.262 201 N C -1.073 174.222 175.510 -0.358 0.000 0.974 201 N CA -0.414 52.363 53.050 -0.455 0.000 0.933 201 N CB 1.798 40.029 38.487 -0.426 0.000 1.137 201 N HN 0.652 nan 8.380 nan 0.000 0.498 202 V N 1.440 121.185 119.914 -0.282 0.000 2.357 202 V HA 0.734 4.844 4.120 -0.017 0.000 0.284 202 V C -0.170 175.824 176.094 -0.166 0.000 1.018 202 V CA -0.820 61.340 62.300 -0.234 0.000 0.841 202 V CB 0.989 32.669 31.823 -0.237 0.000 0.991 202 V HN 0.767 nan 8.190 nan 0.000 0.437 203 A N 3.581 126.315 122.820 -0.142 0.000 2.304 203 A HA 0.673 4.982 4.320 -0.017 0.000 0.323 203 A C -0.427 177.121 177.584 -0.059 0.000 1.195 203 A CA -0.467 51.517 52.037 -0.089 0.000 0.826 203 A CB 0.583 19.535 19.000 -0.081 0.000 1.184 203 A HN 0.962 nan 8.150 nan 0.000 0.496 204 H N 4.556 123.535 119.070 -0.151 0.000 2.675 204 H HA 0.270 4.816 4.556 -0.016 0.000 0.258 204 H C -2.254 173.019 175.328 -0.092 0.000 1.271 204 H CA -1.857 54.097 56.048 -0.156 0.000 1.462 204 H CB 1.479 31.145 29.762 -0.159 0.000 1.467 204 H HN 0.386 nan 8.280 nan 0.000 0.501 205 P HA -0.195 nan 4.420 nan 0.000 0.217 205 P C 1.393 178.517 177.300 -0.293 0.000 1.151 205 P CA 1.951 64.915 63.100 -0.226 0.000 0.849 205 P CB 0.209 31.805 31.700 -0.174 0.000 0.787 206 A N -0.197 122.317 122.820 -0.509 0.000 1.933 206 A HA -0.162 4.147 4.320 -0.017 0.000 0.218 206 A C 2.212 179.651 177.584 -0.242 0.000 1.175 206 A CA 2.258 54.069 52.037 -0.377 0.000 0.628 206 A CB -1.347 17.409 19.000 -0.407 0.000 0.814 206 A HN 0.371 nan 8.150 nan 0.000 0.444 207 S N -1.884 113.652 115.700 -0.274 0.000 2.556 207 S HA 0.174 4.634 4.470 -0.017 0.000 0.216 207 S C 0.637 175.232 174.600 -0.007 0.000 0.970 207 S CA 0.493 58.692 58.200 -0.002 0.000 0.912 207 S CB -0.210 63.133 63.200 0.239 0.000 0.790 207 S HN 0.494 nan 8.310 nan 0.000 0.504 208 K N 1.581 121.943 120.400 -0.064 0.000 3.069 208 K HA -0.140 4.170 4.320 -0.017 0.000 0.267 208 K C -0.273 176.320 176.600 -0.012 0.000 1.082 208 K CA 1.051 57.314 56.287 -0.040 0.000 0.782 208 K CB -2.785 29.699 32.500 -0.027 0.000 1.230 208 K HN 0.804 nan 8.250 nan 0.000 0.488 209 T N -1.287 113.272 114.554 0.009 0.000 2.875 209 T HA 0.451 4.790 4.350 -0.017 0.000 0.284 209 T C -0.184 174.511 174.700 -0.009 0.000 0.995 209 T CA -0.903 61.206 62.100 0.015 0.000 1.060 209 T CB 2.208 71.101 68.868 0.041 0.000 0.967 209 T HN 0.053 nan 8.240 nan 0.000 0.476 210 E N 2.871 123.058 120.200 -0.021 0.000 2.325 210 E HA 0.348 4.688 4.350 -0.017 0.000 0.248 210 E C -0.795 175.774 176.600 -0.052 0.000 0.912 210 E CA -0.365 56.012 56.400 -0.039 0.000 0.782 210 E CB 1.658 31.346 29.700 -0.020 0.000 1.264 210 E HN 0.653 nan 8.360 nan 0.000 0.417 211 L N 3.646 124.816 121.223 -0.089 0.000 2.334 211 L HA 0.617 4.947 4.340 -0.017 0.000 0.275 211 L C 0.481 177.262 176.870 -0.149 0.000 1.036 211 L CA -1.095 53.682 54.840 -0.105 0.000 0.807 211 L CB 1.143 43.129 42.059 -0.122 0.000 1.231 211 L HN 0.402 nan 8.230 nan 0.000 0.438 212 I N -0.250 120.243 120.570 -0.129 0.000 2.646 212 I HA 0.711 4.870 4.170 -0.017 0.000 0.299 212 I C -0.821 175.216 176.117 -0.132 0.000 1.036 212 I CA -0.892 60.310 61.300 -0.162 0.000 1.074 212 I CB 2.062 39.996 38.000 -0.111 0.000 1.258 212 I HN 0.375 nan 8.210 nan 0.000 0.430 213 K N 4.766 125.072 120.400 -0.157 0.000 2.613 213 K HA 0.465 4.775 4.320 -0.017 0.000 0.248 213 K C -1.112 175.463 176.600 -0.043 0.000 0.959 213 K CA -0.490 55.741 56.287 -0.094 0.000 0.855 213 K CB 1.413 33.844 32.500 -0.115 0.000 1.143 213 K HN 0.691 nan 8.250 nan 0.000 0.437 214 R N 3.873 124.387 120.500 0.025 0.000 2.491 214 R HA 0.298 4.628 4.340 -0.017 0.000 0.283 214 R C 0.008 176.397 176.300 0.149 0.000 1.072 214 R CA -0.456 55.700 56.100 0.094 0.000 1.048 214 R CB 0.425 30.784 30.300 0.098 0.000 0.983 214 R HN 0.422 nan 8.270 nan 0.000 0.450 215 I N 3.215 123.930 120.570 0.242 0.000 2.306 215 I HA 0.236 4.396 4.170 -0.017 0.000 0.288 215 I C 0.105 176.556 176.117 0.556 0.000 1.036 215 I CA -0.111 61.379 61.300 0.316 0.000 1.221 215 I CB 0.806 38.936 38.000 0.216 0.000 1.385 215 I HN 0.600 nan 8.210 nan 0.000 0.472 216 E N 7.357 127.813 120.200 0.427 0.000 2.238 216 E HA 0.477 4.817 4.350 -0.017 0.000 0.267 216 E C -2.372 174.463 176.600 0.391 0.000 0.887 216 E CA -1.814 54.796 56.400 0.350 0.000 0.769 216 E CB 2.177 31.980 29.700 0.171 0.000 1.187 216 E HN 0.317 nan 8.360 nan 0.000 0.416 217 P HA -0.006 nan 4.420 nan 0.000 0.268 217 P C -0.477 176.910 177.300 0.144 0.000 1.208 217 P CA 0.123 63.345 63.100 0.203 0.000 0.777 217 P CB 0.669 32.331 31.700 -0.063 0.000 0.875 218 R N 0.953 121.536 120.500 0.139 0.000 2.738 218 R HA 0.230 4.560 4.340 -0.017 0.000 0.268 218 R C 0.446 176.780 176.300 0.056 0.000 1.062 218 R CA -0.707 55.449 56.100 0.092 0.000 1.158 218 R CB 0.077 30.426 30.300 0.083 0.000 1.046 218 R HN 0.404 nan 8.270 nan 0.000 0.493 219 I N 3.414 124.010 120.570 0.045 0.000 2.517 219 I HA 0.073 4.233 4.170 -0.017 0.000 0.285 219 I C -1.275 174.856 176.117 0.024 0.000 1.106 219 I CA -1.716 59.602 61.300 0.029 0.000 1.402 219 I CB -0.546 37.470 38.000 0.026 0.000 1.399 219 I HN 0.465 nan 8.210 nan 0.000 0.535 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.108 63.100 0.013 0.000 0.800 220 P CB 0.000 31.704 31.700 0.006 0.000 0.726