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 3k5r_1_B DATA FIRST_RESID 0 DATA SEQUENCE SGIVVSPILI PENQRQPFPR DVGKVVDSDR PEGSKFRLTG KGVDQDPKGT DATA SEQUENCE FRINENTGSV SVTRTLDRET IATYQLYVET TDASGKTLEG PVPLEVIVID DATA SEQUENCE QNDNRPIFRE GPYIGHVMEG SPTGTTVMRM TAFDADDPAT DNALLRYNIR DATA SEQUENCE QQTPDKPSPN MFYIDPEKGD IVTVVSPALL DRETLENPKY ELIIEAQDMA DATA SEQUENCE GLDVGLTGTA TATIVIDD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.629 174.600 0.049 0.000 1.055 0 S CA 0.000 58.233 58.200 0.055 0.000 1.107 0 S CB 0.000 63.228 63.200 0.046 0.000 0.593 1 G N 3.252 112.083 108.800 0.051 0.000 2.796 1 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.226 1 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.226 1 G C -0.415 174.532 174.900 0.079 0.000 1.381 1 G CA -0.350 44.784 45.100 0.057 0.000 0.867 1 G HN 1.269 nan 8.290 nan 0.000 0.552 2 I N 0.090 120.716 120.570 0.092 0.000 2.598 2 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 2 I C 0.606 176.755 176.117 0.054 0.000 1.140 2 I CA 0.076 61.442 61.300 0.110 0.000 1.420 2 I CB 0.588 38.663 38.000 0.125 0.000 1.387 2 I HN 0.382 nan 8.210 nan 0.000 0.553 3 V N 7.281 127.212 119.914 0.028 0.000 2.638 3 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 3 V C -0.167 175.900 176.094 -0.046 0.000 1.052 3 V CA -0.662 61.634 62.300 -0.006 0.000 0.885 3 V CB 2.028 33.848 31.823 -0.005 0.000 0.999 3 V HN 0.552 nan 8.190 nan 0.000 0.424 4 V N 1.391 121.275 119.914 -0.050 0.000 3.074 4 V HA 0.943 5.063 4.120 -0.000 0.000 0.314 4 V C -0.358 175.696 176.094 -0.067 0.000 1.117 4 V CA -0.421 61.833 62.300 -0.077 0.000 1.014 4 V CB 2.302 34.077 31.823 -0.080 0.000 1.057 4 V HN 0.735 nan 8.190 nan 0.000 0.438 5 S N 1.962 117.615 115.700 -0.078 0.000 2.568 5 S HA 0.779 5.249 4.470 -0.000 0.000 0.293 5 S C -2.829 171.735 174.600 -0.061 0.000 1.089 5 S CA -0.986 57.181 58.200 -0.054 0.000 0.945 5 S CB 1.950 65.119 63.200 -0.052 0.000 1.077 5 S HN 0.871 nan 8.310 nan 0.000 0.485 6 P HA 0.246 nan 4.420 nan 0.000 0.266 6 P C -1.059 176.216 177.300 -0.042 0.000 1.195 6 P CA 0.059 63.131 63.100 -0.046 0.000 0.768 6 P CB 0.234 31.922 31.700 -0.020 0.000 0.838 7 I N 3.240 123.769 120.570 -0.068 0.000 2.330 7 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 7 I C -0.462 175.643 176.117 -0.021 0.000 1.001 7 I CA -0.741 60.523 61.300 -0.060 0.000 1.193 7 I CB 0.883 38.807 38.000 -0.125 0.000 1.345 7 I HN 0.049 nan 8.210 nan 0.000 0.461 8 L N 8.127 129.364 121.223 0.023 0.000 2.295 8 L HA 0.540 4.880 4.340 -0.000 0.000 0.285 8 L C -0.292 176.623 176.870 0.074 0.000 1.035 8 L CA -0.174 54.698 54.840 0.053 0.000 0.806 8 L CB 1.229 43.328 42.059 0.066 0.000 1.214 8 L HN 0.396 nan 8.230 nan 0.000 0.426 9 I N 4.926 125.553 120.570 0.096 0.000 2.468 9 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 9 I C -2.295 173.895 176.117 0.121 0.000 1.039 9 I CA -1.935 59.436 61.300 0.119 0.000 1.074 9 I CB 2.190 40.284 38.000 0.157 0.000 1.228 9 I HN 0.353 nan 8.210 nan 0.000 0.436 10 P HA -0.005 nan 4.420 nan 0.000 0.265 10 P C -0.477 176.886 177.300 0.105 0.000 1.193 10 P CA -0.032 63.127 63.100 0.099 0.000 0.765 10 P CB 0.349 32.102 31.700 0.087 0.000 0.823 11 E N 2.440 122.696 120.200 0.093 0.000 2.410 11 E HA 0.033 4.383 4.350 -0.000 0.000 0.255 11 E C -0.305 176.347 176.600 0.086 0.000 1.194 11 E CA -0.624 55.831 56.400 0.091 0.000 0.955 11 E CB -0.326 29.420 29.700 0.076 0.000 0.988 11 E HN 0.373 nan 8.360 nan 0.000 0.461 12 N N 0.187 118.939 118.700 0.087 0.000 2.735 12 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 12 N C -0.830 174.750 175.510 0.117 0.000 1.083 12 N CA 0.344 53.447 53.050 0.090 0.000 0.703 12 N CB -1.041 37.482 38.487 0.060 0.000 1.005 12 N HN 0.550 nan 8.380 nan 0.000 0.550 13 Q N 0.622 120.526 119.800 0.175 0.000 2.395 13 Q HA 0.132 4.472 4.340 -0.000 0.000 0.271 13 Q C 0.468 176.587 176.000 0.198 0.000 1.026 13 Q CA 0.318 56.228 55.803 0.179 0.000 0.900 13 Q CB 0.721 29.616 28.738 0.262 0.000 1.266 13 Q HN 0.244 nan 8.270 nan 0.000 0.430 14 R N 1.506 122.011 120.500 0.008 0.000 2.560 14 R HA 0.107 4.447 4.340 -0.000 0.000 0.270 14 R C -0.131 175.975 176.300 -0.324 0.000 1.074 14 R CA -0.737 55.331 56.100 -0.053 0.000 1.140 14 R CB 0.452 30.715 30.300 -0.062 0.000 1.073 14 R HN 0.470 nan 8.270 nan 0.000 0.527 15 Q N 2.363 122.060 119.800 -0.171 0.000 2.386 15 Q HA 0.082 4.421 4.340 -0.000 0.000 0.282 15 Q C -2.100 173.727 176.000 -0.289 0.000 1.050 15 Q CA -0.526 55.131 55.803 -0.243 0.000 0.918 15 Q CB 0.371 29.117 28.738 0.014 0.000 1.266 15 Q HN 0.310 nan 8.270 nan 0.000 0.423 16 P HA 0.366 nan 4.420 nan 0.000 0.285 16 P C -1.310 175.690 177.300 -0.500 0.000 1.269 16 P CA -0.321 62.623 63.100 -0.259 0.000 0.844 16 P CB 0.748 32.382 31.700 -0.110 0.000 1.094 17 F N 0.722 120.664 119.950 -0.014 0.000 2.523 17 F HA 0.481 5.008 4.527 -0.000 0.000 0.329 17 F C -1.420 174.370 175.800 -0.016 0.000 1.061 17 F CA -1.767 56.222 58.000 -0.018 0.000 0.967 17 F CB 0.679 39.662 39.000 -0.029 0.000 1.218 17 F HN 0.225 nan 8.300 nan 0.000 0.480 18 P HA 0.328 nan 4.420 nan 0.000 0.274 18 P C -1.306 176.073 177.300 0.132 0.000 1.237 18 P CA -0.541 62.687 63.100 0.213 0.000 0.793 18 P CB 0.830 32.597 31.700 0.111 0.000 0.977 19 R N 1.080 121.688 120.500 0.180 0.000 2.599 19 R HA 0.374 4.714 4.340 -0.000 0.000 0.295 19 R C -0.739 175.614 176.300 0.089 0.000 0.963 19 R CA -0.842 55.307 56.100 0.081 0.000 0.883 19 R CB 1.112 31.451 30.300 0.065 0.000 1.171 19 R HN 0.421 nan 8.270 nan 0.000 0.450 20 D N 1.992 122.421 120.400 0.048 0.000 2.424 20 D HA 0.055 4.695 4.640 -0.000 0.000 0.244 20 D C 1.244 177.571 176.300 0.045 0.000 1.134 20 D CA 0.152 54.175 54.000 0.040 0.000 0.881 20 D CB 1.602 42.411 40.800 0.016 0.000 1.191 20 D HN 0.425 nan 8.370 nan 0.000 0.445 21 V N -0.171 119.768 119.914 0.043 0.000 3.497 21 V HA 0.567 4.687 4.120 -0.000 0.000 0.272 21 V C 0.681 176.775 176.094 -0.001 0.000 1.474 21 V CA 0.643 62.969 62.300 0.043 0.000 1.025 21 V CB 0.494 32.367 31.823 0.082 0.000 0.820 21 V HN 0.594 nan 8.190 nan 0.000 0.437 22 G N 0.710 109.492 108.800 -0.031 0.000 2.428 22 G HA2 0.605 4.565 3.960 -0.000 0.000 0.304 22 G HA3 0.605 4.565 3.960 -0.000 0.000 0.304 22 G C -1.768 173.074 174.900 -0.097 0.000 1.303 22 G CA -0.297 44.762 45.100 -0.069 0.000 0.825 22 G HN 0.707 nan 8.290 nan 0.000 0.484 23 K N -1.355 118.965 120.400 -0.133 0.000 2.542 23 K HA 0.702 5.022 4.320 -0.000 0.000 0.259 23 K C -1.617 174.855 176.600 -0.214 0.000 0.932 23 K CA -0.906 55.282 56.287 -0.165 0.000 0.820 23 K CB 2.253 34.671 32.500 -0.137 0.000 1.345 23 K HN 0.465 nan 8.250 nan 0.000 0.432 24 V N 2.474 122.193 119.914 -0.325 0.000 2.427 24 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 24 V C -0.381 175.519 176.094 -0.323 0.000 1.034 24 V CA -0.787 61.277 62.300 -0.393 0.000 0.893 24 V CB 1.498 32.915 31.823 -0.677 0.000 0.982 24 V HN 0.600 nan 8.190 nan 0.000 0.452 25 V N 3.615 123.444 119.914 -0.142 0.000 2.547 25 V HA 0.589 4.709 4.120 -0.000 0.000 0.299 25 V C -0.523 175.635 176.094 0.106 0.000 1.040 25 V CA -0.280 62.012 62.300 -0.015 0.000 0.913 25 V CB 1.894 33.705 31.823 -0.019 0.000 0.992 25 V HN 0.978 nan 8.190 nan 0.000 0.449 26 D N 1.809 122.329 120.400 0.200 0.000 2.312 26 D HA 0.121 4.761 4.640 -0.000 0.000 0.229 26 D C 0.776 177.152 176.300 0.126 0.000 1.337 26 D CA 0.135 54.253 54.000 0.195 0.000 0.964 26 D CB 1.713 42.704 40.800 0.320 0.000 1.456 26 D HN 0.500 nan 8.370 nan 0.000 0.547 27 S N 2.091 117.840 115.700 0.082 0.000 2.453 27 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 27 S C 0.820 175.439 174.600 0.032 0.000 1.005 27 S CA 1.018 59.251 58.200 0.054 0.000 0.949 27 S CB 0.122 63.351 63.200 0.049 0.000 0.774 27 S HN 0.460 nan 8.310 nan 0.000 0.510 28 D N -0.491 119.927 120.400 0.030 0.000 2.582 28 D HA 0.153 4.793 4.640 -0.000 0.000 0.246 28 D C 0.169 176.465 176.300 -0.006 0.000 1.334 28 D CA -0.610 53.397 54.000 0.011 0.000 0.805 28 D CB -0.756 40.052 40.800 0.014 0.000 1.087 28 D HN 0.154 nan 8.370 nan 0.000 0.499 29 R N 1.347 121.835 120.500 -0.019 0.000 2.466 29 R HA -0.008 4.332 4.340 -0.000 0.000 0.280 29 R C -1.967 174.296 176.300 -0.062 0.000 0.926 29 R CA -0.303 55.755 56.100 -0.070 0.000 1.127 29 R CB 0.055 30.272 30.300 -0.138 0.000 0.871 29 R HN 0.091 nan 8.270 nan 0.000 0.421 30 P HA -0.071 nan 4.420 nan 0.000 0.269 30 P C -0.732 176.532 177.300 -0.059 0.000 1.215 30 P CA -0.076 62.994 63.100 -0.050 0.000 0.780 30 P CB 0.451 32.124 31.700 -0.045 0.000 0.898 31 E N 0.942 121.116 120.200 -0.043 0.000 2.529 31 E HA 0.123 4.473 4.350 -0.000 0.000 0.259 31 E C 1.076 177.647 176.600 -0.048 0.000 0.966 31 E CA 1.001 57.376 56.400 -0.042 0.000 0.937 31 E CB -0.515 29.168 29.700 -0.029 0.000 0.923 31 E HN 0.749 nan 8.360 nan 0.000 0.468 32 G N 3.057 111.824 108.800 -0.054 0.000 2.199 32 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 32 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 32 G C 0.350 175.207 174.900 -0.073 0.000 0.982 32 G CA 0.279 45.347 45.100 -0.053 0.000 0.632 32 G HN 0.586 nan 8.290 nan 0.000 0.529 33 S N 0.339 115.978 115.700 -0.102 0.000 2.596 33 S HA 0.607 5.077 4.470 -0.000 0.000 0.260 33 S C 0.374 174.853 174.600 -0.201 0.000 1.336 33 S CA 0.364 58.477 58.200 -0.145 0.000 0.993 33 S CB 1.012 64.106 63.200 -0.178 0.000 0.923 33 S HN 0.602 nan 8.310 nan 0.000 0.567 34 K N -0.088 120.165 120.400 -0.245 0.000 2.536 34 K HA 0.419 4.739 4.320 -0.000 0.000 0.269 34 K C -1.589 174.824 176.600 -0.312 0.000 0.965 34 K CA -0.639 55.504 56.287 -0.240 0.000 0.860 34 K CB 1.005 33.458 32.500 -0.078 0.000 1.423 34 K HN 0.297 nan 8.250 nan 0.000 0.438 35 F N 1.377 121.334 119.950 0.011 0.000 2.389 35 F HA 0.380 4.907 4.527 -0.000 0.000 0.337 35 F C 0.653 176.464 175.800 0.019 0.000 1.112 35 F CA -0.261 57.747 58.000 0.014 0.000 1.192 35 F CB 0.895 39.903 39.000 0.012 0.000 1.185 35 F HN 0.244 nan 8.300 nan 0.000 0.552 36 R N 3.225 123.872 120.500 0.245 0.000 2.502 36 R HA 0.601 4.941 4.340 -0.000 0.000 0.300 36 R C -2.085 174.300 176.300 0.142 0.000 0.984 36 R CA -0.889 55.301 56.100 0.151 0.000 0.882 36 R CB 1.294 31.654 30.300 0.100 0.000 1.180 36 R HN 0.662 nan 8.270 nan 0.000 0.444 37 L N 3.915 125.206 121.223 0.114 0.000 2.317 37 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 37 L C -0.766 176.170 176.870 0.110 0.000 1.024 37 L CA 0.169 55.067 54.840 0.097 0.000 0.810 37 L CB 1.947 44.046 42.059 0.067 0.000 1.240 37 L HN 0.901 nan 8.230 nan 0.000 0.427 38 T N 0.970 115.609 114.554 0.143 0.000 2.841 38 T HA 0.985 5.335 4.350 -0.000 0.000 0.296 38 T C -0.236 174.598 174.700 0.223 0.000 1.166 38 T CA -0.329 61.869 62.100 0.163 0.000 1.007 38 T CB 1.480 70.437 68.868 0.148 0.000 1.253 38 T HN 1.458 nan 8.240 nan 0.000 0.511 39 G N 0.370 109.302 108.800 0.220 0.000 2.371 39 G HA2 0.193 4.153 3.960 -0.000 0.000 0.663 39 G HA3 0.193 4.153 3.960 -0.000 0.000 0.663 39 G C -0.987 174.036 174.900 0.205 0.000 1.311 39 G CA -0.586 44.661 45.100 0.246 0.000 0.985 39 G HN 0.923 nan 8.290 nan 0.000 0.566 40 K N 0.335 120.867 120.400 0.220 0.000 2.472 40 K HA 0.404 4.724 4.320 -0.000 0.000 0.280 40 K C 1.472 178.300 176.600 0.381 0.000 1.028 40 K CA 1.627 58.066 56.287 0.254 0.000 1.045 40 K CB -0.223 32.414 32.500 0.228 0.000 0.902 40 K HN 2.438 nan 8.250 nan 0.000 0.478 41 G N 2.034 111.011 108.800 0.295 0.000 2.175 41 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 41 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 41 G C 0.320 175.290 174.900 0.116 0.000 0.982 41 G CA 0.167 45.385 45.100 0.197 0.000 0.641 41 G HN 0.477 nan 8.290 nan 0.000 0.527 42 V N 0.822 120.828 119.914 0.152 0.000 3.938 42 V HA 0.252 4.372 4.120 -0.000 0.000 0.193 42 V C 1.806 177.944 176.094 0.074 0.000 1.148 42 V CA 1.437 63.806 62.300 0.114 0.000 1.354 42 V CB 0.070 31.979 31.823 0.144 0.000 1.627 42 V HN 0.375 nan 8.190 nan 0.000 0.512 43 D N -0.475 119.976 120.400 0.085 0.000 2.363 43 D HA 0.102 4.742 4.640 -0.000 0.000 0.214 43 D C 0.427 176.764 176.300 0.062 0.000 1.093 43 D CA 0.052 54.090 54.000 0.063 0.000 0.837 43 D CB 0.594 41.431 40.800 0.060 0.000 0.948 43 D HN 0.503 nan 8.370 nan 0.000 0.507 44 Q N 0.360 120.209 119.800 0.081 0.000 2.423 44 Q HA 0.264 4.604 4.340 -0.000 0.000 0.278 44 Q C -1.085 174.965 176.000 0.083 0.000 1.097 44 Q CA -0.966 54.884 55.803 0.077 0.000 0.809 44 Q CB 1.924 30.716 28.738 0.091 0.000 1.391 44 Q HN -0.092 nan 8.270 nan 0.000 0.428 45 D N 3.017 123.456 120.400 0.065 0.000 2.667 45 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 45 D C -2.094 174.261 176.300 0.091 0.000 1.137 45 D CA 0.038 54.072 54.000 0.058 0.000 0.855 45 D CB -0.028 40.797 40.800 0.042 0.000 1.194 45 D HN 0.287 nan 8.370 nan 0.000 0.492 46 P HA -0.237 nan 4.420 nan 0.000 0.015 46 P C -0.535 176.769 177.300 0.006 0.000 0.540 46 P CA 0.798 63.932 63.100 0.057 0.000 1.034 46 P CB -0.652 31.140 31.700 0.154 0.000 1.906 47 K N 0.693 121.093 120.400 0.001 0.000 2.485 47 K HA 0.243 4.563 4.320 -0.000 0.000 0.277 47 K C 1.569 178.135 176.600 -0.057 0.000 0.990 47 K CA 0.973 57.255 56.287 -0.009 0.000 0.994 47 K CB -0.129 32.372 32.500 0.001 0.000 0.906 47 K HN 0.471 nan 8.250 nan 0.000 0.488 48 G N 2.067 110.834 108.800 -0.056 0.000 2.155 48 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 48 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 48 G C 0.899 175.684 174.900 -0.192 0.000 0.983 48 G CA 0.755 45.803 45.100 -0.086 0.000 0.676 48 G HN 0.678 nan 8.290 nan 0.000 0.528 49 T N -0.320 114.044 114.554 -0.316 0.000 2.708 49 T HA 0.172 4.522 4.350 -0.000 0.000 0.266 49 T C 0.868 175.057 174.700 -0.852 0.000 1.037 49 T CA 1.521 63.211 62.100 -0.683 0.000 1.146 49 T CB -0.093 68.192 68.868 -0.972 0.000 0.865 49 T HN 0.403 nan 8.240 nan 0.000 0.435 50 F N -0.106 119.753 119.950 -0.152 0.000 2.538 50 F HA 0.723 5.250 4.527 -0.000 0.000 0.325 50 F C 0.227 175.988 175.800 -0.065 0.000 1.066 50 F CA -1.398 56.530 58.000 -0.120 0.000 0.946 50 F CB 1.609 40.519 39.000 -0.150 0.000 1.199 50 F HN -0.296 nan 8.300 nan 0.000 0.473 51 R N 1.420 122.007 120.500 0.145 0.000 2.725 51 R HA 0.714 5.054 4.340 -0.000 0.000 0.277 51 R C -1.874 174.467 176.300 0.069 0.000 0.987 51 R CA -0.784 55.365 56.100 0.082 0.000 0.901 51 R CB 2.428 32.758 30.300 0.049 0.000 1.207 51 R HN 0.821 nan 8.270 nan 0.000 0.463 52 I N 1.706 122.310 120.570 0.056 0.000 2.562 52 I HA 0.363 4.533 4.170 -0.000 0.000 0.301 52 I C -0.696 175.456 176.117 0.057 0.000 1.003 52 I CA -0.917 60.402 61.300 0.031 0.000 1.127 52 I CB 1.784 39.793 38.000 0.014 0.000 1.304 52 I HN 0.686 nan 8.210 nan 0.000 0.446 53 N N 4.370 123.101 118.700 0.052 0.000 2.442 53 N HA 0.014 4.754 4.740 -0.000 0.000 0.265 53 N C 1.051 176.655 175.510 0.156 0.000 1.138 53 N CA -0.227 52.871 53.050 0.081 0.000 0.956 53 N CB 0.703 39.227 38.487 0.063 0.000 1.067 53 N HN 0.687 nan 8.380 nan 0.000 0.474 54 E N 2.619 122.909 120.200 0.152 0.000 2.409 54 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 54 E C 0.196 176.915 176.600 0.199 0.000 1.024 54 E CA 0.910 57.429 56.400 0.198 0.000 0.861 54 E CB 0.040 29.803 29.700 0.104 0.000 0.788 54 E HN 0.606 nan 8.360 nan 0.000 0.521 55 N N 0.622 119.423 118.700 0.168 0.000 2.499 55 N HA -0.050 4.690 4.740 -0.000 0.000 0.182 55 N C 1.908 177.547 175.510 0.215 0.000 1.034 55 N CA 1.758 54.883 53.050 0.125 0.000 0.882 55 N CB 0.289 38.811 38.487 0.059 0.000 1.125 55 N HN 0.371 nan 8.380 nan 0.000 0.436 56 T N -2.628 112.045 114.554 0.197 0.000 3.057 56 T HA 0.235 4.585 4.350 -0.000 0.000 0.254 56 T C 1.453 176.245 174.700 0.153 0.000 1.094 56 T CA 0.926 63.119 62.100 0.156 0.000 1.088 56 T CB 0.226 69.139 68.868 0.074 0.000 0.934 56 T HN 0.267 nan 8.240 nan 0.000 0.497 57 G N 1.135 110.016 108.800 0.134 0.000 2.162 57 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 57 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 57 G C 0.220 174.972 174.900 -0.247 0.000 0.976 57 G CA 0.393 45.268 45.100 -0.375 0.000 0.655 57 G HN 0.971 nan 8.290 nan 0.000 0.533 58 S N -0.287 115.359 115.700 -0.089 0.000 2.516 58 S HA 0.480 4.950 4.470 -0.000 0.000 0.282 58 S C 0.597 175.163 174.600 -0.056 0.000 1.286 58 S CA 0.017 58.177 58.200 -0.065 0.000 1.066 58 S CB 0.829 64.017 63.200 -0.019 0.000 0.884 58 S HN 0.856 nan 8.310 nan 0.000 0.491 59 V N 5.892 125.769 119.914 -0.062 0.000 2.427 59 V HA 0.586 4.705 4.120 -0.000 0.000 0.286 59 V C 0.230 176.338 176.094 0.024 0.000 1.034 59 V CA -0.552 61.729 62.300 -0.031 0.000 0.893 59 V CB 1.423 33.197 31.823 -0.081 0.000 0.982 59 V HN 1.007 nan 8.190 nan 0.000 0.452 60 S N 3.705 119.449 115.700 0.072 0.000 2.599 60 S HA 0.788 5.258 4.470 -0.000 0.000 0.294 60 S C -0.854 173.845 174.600 0.165 0.000 1.094 60 S CA -0.824 57.438 58.200 0.103 0.000 0.931 60 S CB 2.054 65.300 63.200 0.076 0.000 1.093 60 S HN 0.582 nan 8.310 nan 0.000 0.488 61 V N 2.022 122.034 119.914 0.163 0.000 2.483 61 V HA 0.590 4.710 4.120 -0.000 0.000 0.295 61 V C 1.062 177.169 176.094 0.022 0.000 1.035 61 V CA 0.142 62.480 62.300 0.064 0.000 0.896 61 V CB 1.707 33.608 31.823 0.129 0.000 0.986 61 V HN 1.260 nan 8.190 nan 0.000 0.447 62 T N 3.797 118.245 114.554 -0.177 0.000 3.069 62 T HA 0.317 4.666 4.350 -0.000 0.000 0.252 62 T C 0.461 174.897 174.700 -0.439 0.000 1.053 62 T CA 0.023 62.036 62.100 -0.144 0.000 0.964 62 T CB -0.113 68.667 68.868 -0.148 0.000 1.005 62 T HN 0.822 nan 8.240 nan 0.000 0.532 63 R N -0.968 119.033 120.500 -0.831 0.000 2.752 63 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 63 R C -1.225 174.289 176.300 -1.311 0.000 1.026 63 R CA -0.811 54.547 56.100 -1.237 0.000 0.901 63 R CB 0.589 30.536 30.300 -0.588 0.000 1.243 63 R HN -0.090 nan 8.270 nan 0.000 0.463 64 T N 1.281 115.223 114.554 -1.020 0.000 2.919 64 T HA 0.386 4.736 4.350 -0.000 0.000 0.302 64 T C -0.103 174.494 174.700 -0.170 0.000 1.031 64 T CA -0.230 61.691 62.100 -0.300 0.000 1.127 64 T CB 0.191 69.068 68.868 0.014 0.000 0.952 64 T HN 0.335 nan 8.240 nan 0.000 0.540 65 L N 3.266 124.468 121.223 -0.035 0.000 2.319 65 L HA 0.616 4.956 4.340 -0.000 0.000 0.267 65 L C -0.561 176.341 176.870 0.054 0.000 1.011 65 L CA -1.070 53.780 54.840 0.018 0.000 0.818 65 L CB 1.972 44.083 42.059 0.087 0.000 1.316 65 L HN 0.589 nan 8.230 nan 0.000 0.432 66 D N -0.022 120.415 120.400 0.063 0.000 2.549 66 D HA 0.237 4.877 4.640 -0.000 0.000 0.251 66 D C 0.627 176.964 176.300 0.062 0.000 1.153 66 D CA -0.534 53.498 54.000 0.053 0.000 0.861 66 D CB 1.611 42.430 40.800 0.031 0.000 1.207 66 D HN 0.406 nan 8.370 nan 0.000 0.543 67 R N 2.555 123.091 120.500 0.060 0.000 2.120 67 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 67 R C 0.994 177.307 176.300 0.022 0.000 1.123 67 R CA 1.141 57.271 56.100 0.050 0.000 0.975 67 R CB 0.227 30.556 30.300 0.048 0.000 0.866 67 R HN 0.495 nan 8.270 nan 0.000 0.446 68 E N -0.311 119.900 120.200 0.019 0.000 2.204 68 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 68 E C 1.703 178.303 176.600 -0.001 0.000 0.990 68 E CA 1.469 57.873 56.400 0.007 0.000 0.821 68 E CB -0.062 29.643 29.700 0.010 0.000 0.750 68 E HN 0.393 nan 8.360 nan 0.000 0.477 69 T N 0.595 115.151 114.554 0.004 0.000 2.755 69 T HA 0.105 4.455 4.350 -0.000 0.000 0.251 69 T C 1.183 175.865 174.700 -0.030 0.000 1.044 69 T CA 0.643 62.741 62.100 -0.003 0.000 1.154 69 T CB 0.284 69.160 68.868 0.014 0.000 0.866 69 T HN -0.022 nan 8.240 nan 0.000 0.416 70 I N -0.052 120.492 120.570 -0.043 0.000 2.569 70 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 70 I C 0.422 176.462 176.117 -0.129 0.000 1.088 70 I CA -0.746 60.458 61.300 -0.160 0.000 1.047 70 I CB 2.281 40.061 38.000 -0.366 0.000 1.237 70 I HN 0.119 nan 8.210 nan 0.000 0.421 71 A N 3.533 126.271 122.820 -0.135 0.000 2.063 71 A HA 0.263 4.583 4.320 -0.000 0.000 0.211 71 A C 0.736 178.289 177.584 -0.051 0.000 1.177 71 A CA 0.867 52.873 52.037 -0.051 0.000 0.759 71 A CB 0.186 19.168 19.000 -0.030 0.000 0.857 71 A HN 0.687 nan 8.150 nan 0.000 0.468 72 T N -3.466 110.987 114.554 -0.169 0.000 2.933 72 T HA 0.643 4.993 4.350 -0.000 0.000 0.305 72 T C -1.429 173.106 174.700 -0.276 0.000 1.092 72 T CA -0.538 61.497 62.100 -0.109 0.000 1.008 72 T CB 1.167 70.002 68.868 -0.055 0.000 1.102 72 T HN 0.107 nan 8.240 nan 0.000 0.469 73 Y N 0.952 121.245 120.300 -0.012 0.000 2.331 73 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 73 Y C 0.138 175.973 175.900 -0.108 0.000 0.960 73 Y CA -0.956 57.136 58.100 -0.013 0.000 1.130 73 Y CB 2.198 40.685 38.460 0.046 0.000 1.164 73 Y HN 0.641 nan 8.280 nan 0.000 0.458 74 Q N 4.096 123.906 119.800 0.017 0.000 2.361 74 Q HA 0.438 4.778 4.340 -0.000 0.000 0.250 74 Q C -1.472 174.394 176.000 -0.222 0.000 1.023 74 Q CA 0.150 55.870 55.803 -0.140 0.000 0.915 74 Q CB 0.147 28.805 28.738 -0.133 0.000 1.238 74 Q HN 0.713 nan 8.270 nan 0.000 0.451 75 L N 3.499 124.532 121.223 -0.318 0.000 2.376 75 L HA 0.580 4.920 4.340 -0.000 0.000 0.267 75 L C -0.681 175.833 176.870 -0.594 0.000 1.035 75 L CA -1.238 53.428 54.840 -0.289 0.000 0.800 75 L CB 0.977 42.918 42.059 -0.197 0.000 1.290 75 L HN 0.585 nan 8.230 nan 0.000 0.462 76 Y N -0.330 119.970 120.300 -0.001 0.000 2.457 76 Y HA 0.549 5.099 4.550 -0.000 0.000 0.343 76 Y C -0.428 175.478 175.900 0.009 0.000 0.994 76 Y CA -0.758 57.345 58.100 0.005 0.000 1.031 76 Y CB 2.307 40.779 38.460 0.019 0.000 1.246 76 Y HN 0.160 nan 8.280 nan 0.000 0.449 77 V N 4.085 124.085 119.914 0.144 0.000 2.680 77 V HA 0.739 4.859 4.120 -0.000 0.000 0.309 77 V C -1.108 175.079 176.094 0.156 0.000 1.052 77 V CA -0.300 62.072 62.300 0.121 0.000 0.908 77 V CB 1.789 33.632 31.823 0.032 0.000 1.001 77 V HN 0.932 nan 8.190 nan 0.000 0.431 78 E N 3.087 123.392 120.200 0.176 0.000 2.445 78 E HA 0.676 5.026 4.350 -0.000 0.000 0.273 78 E C -1.218 175.497 176.600 0.192 0.000 0.961 78 E CA -0.888 55.605 56.400 0.155 0.000 0.807 78 E CB 2.140 31.898 29.700 0.098 0.000 1.362 78 E HN 0.658 nan 8.360 nan 0.000 0.453 79 T N -1.082 113.537 114.554 0.108 0.000 2.929 79 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 79 T C 0.058 174.747 174.700 -0.018 0.000 1.014 79 T CA -0.490 61.604 62.100 -0.010 0.000 1.051 79 T CB 1.416 70.219 68.868 -0.108 0.000 1.028 79 T HN 0.658 nan 8.240 nan 0.000 0.485 80 T N -0.939 113.584 114.554 -0.052 0.000 2.906 80 T HA 0.606 4.956 4.350 -0.000 0.000 0.295 80 T C -0.668 173.999 174.700 -0.054 0.000 1.075 80 T CA -0.963 61.118 62.100 -0.032 0.000 1.005 80 T CB 1.473 70.333 68.868 -0.013 0.000 1.136 80 T HN 0.782 nan 8.240 nan 0.000 0.498 81 D N 1.071 121.449 120.400 -0.038 0.000 2.393 81 D HA 0.410 5.050 4.640 -0.000 0.000 0.246 81 D C 1.685 177.963 176.300 -0.036 0.000 1.275 81 D CA -0.254 53.722 54.000 -0.040 0.000 0.979 81 D CB -0.070 40.713 40.800 -0.029 0.000 1.101 81 D HN 0.698 nan 8.370 nan 0.000 0.505 82 A N -0.238 122.562 122.820 -0.033 0.000 2.019 82 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 82 A C 2.085 179.658 177.584 -0.017 0.000 1.164 82 A CA 1.571 53.592 52.037 -0.027 0.000 0.644 82 A CB -0.904 18.081 19.000 -0.024 0.000 0.805 82 A HN 0.469 nan 8.150 nan 0.000 0.449 83 S N -1.683 114.009 115.700 -0.015 0.000 2.447 83 S HA 0.254 4.724 4.470 -0.000 0.000 0.233 83 S C 1.549 176.145 174.600 -0.006 0.000 1.006 83 S CA 1.111 59.306 58.200 -0.009 0.000 0.957 83 S CB -0.108 63.087 63.200 -0.009 0.000 0.773 83 S HN 1.668 nan 8.310 nan 0.000 0.507 84 G N 1.449 110.244 108.800 -0.008 0.000 2.163 84 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.213 84 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.213 84 G C -0.023 174.876 174.900 -0.002 0.000 0.991 84 G CA -0.005 45.093 45.100 -0.002 0.000 0.653 84 G HN 0.516 nan 8.290 nan 0.000 0.518 85 K N 1.624 122.021 120.400 -0.006 0.000 2.276 85 K HA 0.463 4.783 4.320 -0.000 0.000 0.283 85 K C 0.412 177.009 176.600 -0.006 0.000 1.044 85 K CA -0.058 56.226 56.287 -0.006 0.000 0.944 85 K CB 0.278 32.773 32.500 -0.008 0.000 1.012 85 K HN 0.045 nan 8.250 nan 0.000 0.472 86 T N 4.981 119.534 114.554 -0.002 0.000 2.933 86 T HA 0.013 4.363 4.350 -0.000 0.000 0.306 86 T C 1.213 175.912 174.700 -0.003 0.000 1.045 86 T CA 0.111 62.212 62.100 0.002 0.000 1.143 86 T CB 0.489 69.359 68.868 0.004 0.000 1.003 86 T HN 0.586 nan 8.240 nan 0.000 0.540 87 L N 1.415 122.636 121.223 -0.003 0.000 2.590 87 L HA 0.323 4.663 4.340 -0.000 0.000 0.181 87 L C 1.237 178.110 176.870 0.004 0.000 1.134 87 L CA 0.239 55.075 54.840 -0.007 0.000 0.850 87 L CB 0.200 42.246 42.059 -0.022 0.000 1.172 87 L HN 0.539 nan 8.230 nan 0.000 0.498 88 E N 0.841 121.050 120.200 0.015 0.000 2.063 88 E HA 0.284 4.634 4.350 -0.000 0.000 0.265 88 E C -0.056 176.571 176.600 0.045 0.000 0.919 88 E CA -0.493 55.926 56.400 0.031 0.000 0.756 88 E CB 1.130 30.857 29.700 0.044 0.000 1.120 88 E HN 0.231 nan 8.360 nan 0.000 0.414 89 G N 4.551 113.371 108.800 0.034 0.000 2.902 89 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.240 89 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.240 89 G C -2.366 172.569 174.900 0.057 0.000 1.244 89 G CA -0.807 44.312 45.100 0.033 0.000 0.862 89 G HN 0.380 nan 8.290 nan 0.000 0.603 90 P HA 0.363 nan 4.420 nan 0.000 0.285 90 P C -0.566 176.831 177.300 0.163 0.000 1.259 90 P CA -0.519 62.654 63.100 0.121 0.000 0.794 90 P CB 1.621 33.375 31.700 0.089 0.000 0.940 91 V N 6.017 126.026 119.914 0.158 0.000 2.427 91 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 91 V C -1.950 174.206 176.094 0.103 0.000 1.034 91 V CA -2.128 60.239 62.300 0.111 0.000 0.893 91 V CB 1.374 33.233 31.823 0.060 0.000 0.982 91 V HN 0.561 nan 8.190 nan 0.000 0.452 92 P HA 0.194 nan 4.420 nan 0.000 0.268 92 P C -0.863 176.345 177.300 -0.154 0.000 1.205 92 P CA -0.037 62.979 63.100 -0.141 0.000 0.771 92 P CB 1.136 32.779 31.700 -0.095 0.000 0.858 93 L N 1.873 122.948 121.223 -0.247 0.000 2.491 93 L HA 0.351 4.691 4.340 -0.000 0.000 0.267 93 L C -0.197 176.542 176.870 -0.218 0.000 0.971 93 L CA -0.585 54.141 54.840 -0.190 0.000 0.857 93 L CB 1.624 43.579 42.059 -0.174 0.000 1.226 93 L HN 0.341 nan 8.230 nan 0.000 0.408 94 E N 2.959 123.061 120.200 -0.162 0.000 2.216 94 E HA 0.377 4.727 4.350 -0.000 0.000 0.279 94 E C -1.187 175.332 176.600 -0.135 0.000 0.997 94 E CA -0.520 55.798 56.400 -0.138 0.000 0.817 94 E CB 2.274 31.920 29.700 -0.090 0.000 1.096 94 E HN 0.427 nan 8.360 nan 0.000 0.393 95 V N 5.598 125.434 119.914 -0.131 0.000 2.427 95 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 95 V C -0.681 175.443 176.094 0.050 0.000 1.034 95 V CA -0.430 61.804 62.300 -0.109 0.000 0.893 95 V CB 1.003 32.600 31.823 -0.376 0.000 0.982 95 V HN 0.596 nan 8.190 nan 0.000 0.452 96 I N 6.514 127.113 120.570 0.048 0.000 2.389 96 I HA 0.413 4.583 4.170 -0.000 0.000 0.288 96 I C -0.455 175.728 176.117 0.110 0.000 0.999 96 I CA -0.901 60.441 61.300 0.071 0.000 1.129 96 I CB 2.082 40.104 38.000 0.038 0.000 1.288 96 I HN 0.411 nan 8.210 nan 0.000 0.444 97 V N 6.919 126.915 119.914 0.137 0.000 2.406 97 V HA 0.280 4.400 4.120 -0.000 0.000 0.272 97 V C 0.375 176.528 176.094 0.098 0.000 1.043 97 V CA -0.505 61.885 62.300 0.149 0.000 0.915 97 V CB 1.042 32.978 31.823 0.188 0.000 0.988 97 V HN 0.391 nan 8.190 nan 0.000 0.466 98 I N 3.304 123.931 120.570 0.094 0.000 2.395 98 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 98 I C 0.483 176.641 176.117 0.069 0.000 1.023 98 I CA -0.224 61.122 61.300 0.077 0.000 1.350 98 I CB 0.954 39.004 38.000 0.083 0.000 1.409 98 I HN 0.683 nan 8.210 nan 0.000 0.507 99 D N 4.515 124.949 120.400 0.056 0.000 2.525 99 D HA -0.054 4.586 4.640 -0.000 0.000 0.235 99 D C 1.473 177.800 176.300 0.046 0.000 1.137 99 D CA 0.177 54.205 54.000 0.046 0.000 0.868 99 D CB 0.935 41.757 40.800 0.036 0.000 1.180 99 D HN 0.592 nan 8.370 nan 0.000 0.465 100 Q N 2.309 122.133 119.800 0.040 0.000 2.234 100 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 100 Q C 0.547 176.563 176.000 0.027 0.000 0.980 100 Q CA 1.091 56.915 55.803 0.034 0.000 0.869 100 Q CB -0.110 28.645 28.738 0.028 0.000 0.912 100 Q HN 0.405 nan 8.270 nan 0.000 0.436 101 N N 0.739 119.455 118.700 0.027 0.000 2.280 101 N HA -0.006 4.734 4.740 -0.000 0.000 0.192 101 N C -0.629 174.899 175.510 0.029 0.000 1.109 101 N CA 0.262 53.326 53.050 0.023 0.000 0.855 101 N CB 0.318 38.816 38.487 0.017 0.000 0.974 101 N HN 0.250 nan 8.380 nan 0.000 0.482 102 D N 1.209 121.633 120.400 0.039 0.000 2.393 102 D HA 0.113 4.753 4.640 -0.000 0.000 0.232 102 D C 0.023 176.364 176.300 0.068 0.000 1.192 102 D CA -0.132 53.897 54.000 0.049 0.000 0.882 102 D CB 0.074 40.904 40.800 0.050 0.000 1.038 102 D HN -0.110 nan 8.370 nan 0.000 0.499 103 N N 3.054 121.796 118.700 0.070 0.000 2.251 103 N HA 0.064 4.803 4.740 -0.000 0.000 0.217 103 N C 0.113 175.728 175.510 0.176 0.000 1.124 103 N CA -0.178 52.933 53.050 0.102 0.000 0.843 103 N CB 0.321 38.842 38.487 0.056 0.000 1.024 103 N HN 0.296 nan 8.380 nan 0.000 0.501 104 R N 1.352 121.929 120.500 0.129 0.000 2.679 104 R HA 0.135 4.475 4.340 -0.000 0.000 0.268 104 R C -2.210 174.135 176.300 0.074 0.000 1.044 104 R CA -1.130 55.025 56.100 0.093 0.000 1.105 104 R CB -0.105 30.222 30.300 0.045 0.000 0.989 104 R HN -0.028 nan 8.270 nan 0.000 0.447 105 P HA -0.041 nan 4.420 nan 0.000 0.262 105 P C -0.652 176.327 177.300 -0.536 0.000 1.182 105 P CA 0.785 63.411 63.100 -0.790 0.000 0.761 105 P CB 0.377 31.703 31.700 -0.624 0.000 0.795 106 I N 3.569 123.755 120.570 -0.639 0.000 2.465 106 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 106 I C -0.120 175.819 176.117 -0.297 0.000 1.014 106 I CA -0.806 60.358 61.300 -0.227 0.000 1.093 106 I CB 1.203 39.201 38.000 -0.004 0.000 1.267 106 I HN 0.148 nan 8.210 nan 0.000 0.431 107 F N 5.140 125.069 119.950 -0.035 0.000 2.413 107 F HA 0.336 4.863 4.527 -0.000 0.000 0.359 107 F C 1.348 177.242 175.800 0.157 0.000 1.122 107 F CA -0.180 57.865 58.000 0.075 0.000 1.160 107 F CB 0.833 39.876 39.000 0.071 0.000 1.146 107 F HN 0.417 nan 8.300 nan 0.000 0.514 108 R N 0.731 121.383 120.500 0.254 0.000 2.265 108 R HA 0.112 4.452 4.340 -0.000 0.000 0.194 108 R C 0.612 176.948 176.300 0.060 0.000 0.931 108 R CA 0.465 56.648 56.100 0.138 0.000 1.032 108 R CB 0.264 30.625 30.300 0.101 0.000 0.980 108 R HN 0.494 nan 8.270 nan 0.000 0.497 109 E N -0.798 119.432 120.200 0.051 0.000 2.803 109 E HA 0.353 4.703 4.350 -0.000 0.000 0.250 109 E C 0.536 176.710 176.600 -0.710 0.000 1.102 109 E CA 0.010 56.292 56.400 -0.196 0.000 1.017 109 E CB -0.211 29.456 29.700 -0.054 0.000 1.346 109 E HN 0.181 nan 8.360 nan 0.000 0.532 110 G N 1.447 109.819 108.800 -0.714 0.000 2.586 110 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.308 110 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.308 110 G C -2.144 172.524 174.900 -0.386 0.000 1.317 110 G CA -0.299 44.401 45.100 -0.666 0.000 0.922 110 G HN 0.450 nan 8.290 nan 0.000 0.551 111 P HA -0.016 nan 4.420 nan 0.000 0.263 111 P C -0.752 176.384 177.300 -0.275 0.000 1.162 111 P CA 0.841 63.817 63.100 -0.206 0.000 0.758 111 P CB -0.015 31.622 31.700 -0.105 0.000 0.773 112 Y N 3.042 123.301 120.300 -0.069 0.000 2.404 112 Y HA 0.411 4.961 4.550 -0.000 0.000 0.344 112 Y C 0.870 176.715 175.900 -0.091 0.000 0.970 112 Y CA -0.017 58.033 58.100 -0.083 0.000 1.180 112 Y CB 0.402 38.788 38.460 -0.125 0.000 1.138 112 Y HN 0.158 nan 8.280 nan 0.000 0.510 113 I N 2.994 123.590 120.570 0.044 0.000 2.478 113 I HA 0.621 4.791 4.170 -0.000 0.000 0.287 113 I C 0.300 176.411 176.117 -0.010 0.000 1.042 113 I CA -0.512 60.779 61.300 -0.015 0.000 1.067 113 I CB 2.106 40.103 38.000 -0.005 0.000 1.233 113 I HN 0.676 nan 8.210 nan 0.000 0.431 114 G N 4.096 112.833 108.800 -0.105 0.000 2.537 114 G HA2 0.666 4.626 3.960 -0.000 0.000 0.308 114 G HA3 0.666 4.626 3.960 -0.000 0.000 0.308 114 G C -1.298 173.490 174.900 -0.186 0.000 1.237 114 G CA -0.342 44.718 45.100 -0.066 0.000 0.968 114 G HN 0.559 nan 8.290 nan 0.000 0.481 115 H N -1.026 118.036 119.070 -0.014 0.000 2.717 115 H HA 0.601 5.157 4.556 -0.000 0.000 0.366 115 H C -1.345 174.001 175.328 0.029 0.000 1.132 115 H CA -0.492 55.565 56.048 0.016 0.000 1.180 115 H CB 2.679 32.453 29.762 0.019 0.000 1.678 115 H HN 0.416 nan 8.280 nan 0.000 0.537 116 V N 4.144 124.160 119.914 0.170 0.000 2.760 116 V HA 0.262 4.382 4.120 -0.000 0.000 0.309 116 V C -0.579 175.597 176.094 0.136 0.000 1.077 116 V CA -0.786 61.601 62.300 0.146 0.000 0.910 116 V CB 2.135 34.062 31.823 0.174 0.000 1.008 116 V HN 0.671 nan 8.190 nan 0.000 0.424 117 M N 5.850 125.512 119.600 0.103 0.000 2.217 117 M HA 0.360 4.840 4.480 -0.000 0.000 0.354 117 M C 0.353 176.699 176.300 0.078 0.000 1.225 117 M CA 0.128 55.478 55.300 0.083 0.000 1.137 117 M CB 0.602 33.237 32.600 0.059 0.000 1.576 117 M HN 0.822 nan 8.290 nan 0.000 0.461 118 E N 3.198 123.441 120.200 0.072 0.000 2.467 118 E HA 0.313 4.663 4.350 -0.000 0.000 0.264 118 E C 0.762 177.388 176.600 0.044 0.000 1.020 118 E CA 0.310 56.746 56.400 0.060 0.000 0.945 118 E CB -0.229 29.503 29.700 0.054 0.000 0.942 118 E HN 1.066 nan 8.360 nan 0.000 0.449 119 G N 2.252 111.072 108.800 0.034 0.000 2.162 119 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 119 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 119 G C 0.167 175.081 174.900 0.023 0.000 0.976 119 G CA 0.260 45.374 45.100 0.023 0.000 0.655 119 G HN 0.566 nan 8.290 nan 0.000 0.533 120 S N 2.494 118.214 115.700 0.033 0.000 2.560 120 S HA 0.423 4.893 4.470 -0.000 0.000 0.284 120 S C -1.309 173.305 174.600 0.023 0.000 1.327 120 S CA -0.247 57.973 58.200 0.035 0.000 1.055 120 S CB 1.148 64.380 63.200 0.053 0.000 0.868 120 S HN 0.423 nan 8.310 nan 0.000 0.506 121 P HA 0.063 nan 4.420 nan 0.000 0.269 121 P C -0.380 176.927 177.300 0.013 0.000 1.215 121 P CA -0.293 62.815 63.100 0.013 0.000 0.780 121 P CB -0.050 31.658 31.700 0.013 0.000 0.898 122 T N 0.984 115.538 114.554 -0.000 0.000 2.933 122 T HA 0.286 4.636 4.350 -0.000 0.000 0.306 122 T C 1.398 176.108 174.700 0.015 0.000 1.045 122 T CA 1.399 63.497 62.100 -0.004 0.000 1.143 122 T CB -0.570 68.286 68.868 -0.020 0.000 1.003 122 T HN 0.856 nan 8.240 nan 0.000 0.540 123 G N 2.667 111.487 108.800 0.033 0.000 2.143 123 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 123 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 123 G C 0.272 175.208 174.900 0.060 0.000 0.981 123 G CA -0.009 45.124 45.100 0.054 0.000 0.665 123 G HN 0.885 nan 8.290 nan 0.000 0.528 124 T N 2.369 116.960 114.554 0.062 0.000 2.817 124 T HA 0.422 4.772 4.350 -0.000 0.000 0.295 124 T C 0.887 175.634 174.700 0.079 0.000 0.958 124 T CA 0.904 63.044 62.100 0.065 0.000 1.157 124 T CB 0.789 69.697 68.868 0.067 0.000 0.898 124 T HN 0.296 nan 8.240 nan 0.000 0.536 125 T N 3.947 118.536 114.554 0.059 0.000 2.834 125 T HA 0.147 4.497 4.350 -0.000 0.000 0.298 125 T C 1.499 176.222 174.700 0.039 0.000 0.966 125 T CA -0.591 61.537 62.100 0.046 0.000 1.141 125 T CB 0.898 69.784 68.868 0.030 0.000 0.905 125 T HN 0.365 nan 8.240 nan 0.000 0.535 126 V N 3.455 123.380 119.914 0.018 0.000 2.581 126 V HA 0.283 4.403 4.120 -0.000 0.000 0.240 126 V C 0.616 176.697 176.094 -0.021 0.000 1.054 126 V CA 0.884 63.178 62.300 -0.008 0.000 1.076 126 V CB -0.340 31.427 31.823 -0.094 0.000 0.748 126 V HN 0.933 nan 8.190 nan 0.000 0.474 127 M N -1.073 118.499 119.600 -0.046 0.000 2.853 127 M HA 0.517 4.997 4.480 -0.000 0.000 0.273 127 M C -1.099 175.163 176.300 -0.062 0.000 1.128 127 M CA -0.767 54.511 55.300 -0.036 0.000 0.814 127 M CB 2.455 35.032 32.600 -0.038 0.000 1.667 127 M HN -0.038 nan 8.290 nan 0.000 0.519 128 R N 1.622 122.096 120.500 -0.044 0.000 2.562 128 R HA 0.869 5.209 4.340 -0.000 0.000 0.298 128 R C -1.851 174.394 176.300 -0.091 0.000 0.961 128 R CA -0.524 55.524 56.100 -0.087 0.000 0.881 128 R CB 1.960 32.227 30.300 -0.055 0.000 1.159 128 R HN 0.955 nan 8.270 nan 0.000 0.450 129 M N 3.388 122.854 119.600 -0.223 0.000 2.259 129 M HA 0.322 4.802 4.480 -0.000 0.000 0.304 129 M C -0.926 175.207 176.300 -0.279 0.000 1.019 129 M CA -0.706 54.442 55.300 -0.253 0.000 0.922 129 M CB 2.511 34.770 32.600 -0.569 0.000 1.600 129 M HN 0.783 nan 8.290 nan 0.000 0.433 130 T N -0.157 114.351 114.554 -0.077 0.000 2.896 130 T HA 0.907 5.257 4.350 -0.000 0.000 0.297 130 T C -0.664 173.909 174.700 -0.211 0.000 1.108 130 T CA -0.950 61.028 62.100 -0.205 0.000 1.004 130 T CB 1.976 70.793 68.868 -0.086 0.000 1.159 130 T HN 0.710 nan 8.240 nan 0.000 0.499 131 A N 1.481 124.056 122.820 -0.409 0.000 2.282 131 A HA 0.907 5.227 4.320 -0.000 0.000 0.319 131 A C -0.100 177.289 177.584 -0.325 0.000 1.121 131 A CA -0.891 50.662 52.037 -0.806 0.000 0.836 131 A CB -0.370 17.887 19.000 -1.239 0.000 1.146 131 A HN 1.120 nan 8.150 nan 0.000 0.494 132 F N -1.178 118.679 119.950 -0.156 0.000 2.183 132 F HA -0.301 4.226 4.527 -0.000 0.000 0.318 132 F C 1.378 177.161 175.800 -0.029 0.000 0.129 132 F CA 0.828 58.787 58.000 -0.069 0.000 0.912 132 F CB -0.478 38.484 39.000 -0.063 0.000 4.134 132 F HN 0.794 nan 8.300 nan 0.000 0.137 133 D N 0.747 121.285 120.400 0.230 0.000 2.088 133 D HA 0.179 4.819 4.640 -0.000 0.000 0.196 133 D C 0.463 176.821 176.300 0.096 0.000 0.983 133 D CA 2.293 56.362 54.000 0.115 0.000 0.846 133 D CB -0.432 40.404 40.800 0.061 0.000 0.992 133 D HN 1.441 nan 8.370 nan 0.000 0.448 134 A N -0.498 122.376 122.820 0.091 0.000 2.435 134 A HA -0.015 4.305 4.320 -0.000 0.000 0.686 134 A C -0.068 177.540 177.584 0.040 0.000 0.138 134 A CA 0.595 52.672 52.037 0.067 0.000 0.025 134 A CB -1.496 17.543 19.000 0.065 0.000 3.974 134 A HN 0.421 nan 8.150 nan 0.000 0.548 135 D N 0.096 120.513 120.400 0.028 0.000 2.697 135 D HA -0.133 4.507 4.640 -0.000 0.000 0.238 135 D C 0.020 176.323 176.300 0.005 0.000 1.152 135 D CA 2.468 56.477 54.000 0.014 0.000 0.666 135 D CB -0.589 40.219 40.800 0.013 0.000 1.037 135 D HN 1.158 nan 8.370 nan 0.000 0.423 136 D N -2.196 118.203 120.400 -0.002 0.000 2.467 136 D HA 0.588 5.228 4.640 -0.000 0.000 0.245 136 D C -2.570 173.710 176.300 -0.033 0.000 1.038 136 D CA -1.856 52.133 54.000 -0.019 0.000 1.038 136 D CB -0.082 40.703 40.800 -0.025 0.000 1.278 136 D HN -0.214 nan 8.370 nan 0.000 0.564 137 P HA 0.169 nan 4.420 nan 0.000 0.255 137 P C -0.558 176.697 177.300 -0.075 0.000 1.141 137 P CA 0.334 63.401 63.100 -0.055 0.000 0.767 137 P CB -0.243 31.419 31.700 -0.063 0.000 0.726 138 A N 3.887 126.669 122.820 -0.063 0.000 2.454 138 A HA 0.175 4.495 4.320 -0.000 0.000 0.260 138 A C 1.611 179.149 177.584 -0.077 0.000 1.106 138 A CA 0.067 52.072 52.037 -0.053 0.000 0.780 138 A CB -0.206 18.776 19.000 -0.029 0.000 1.044 138 A HN 0.545 nan 8.150 nan 0.000 0.498 139 T N 1.614 116.139 114.554 -0.049 0.000 2.881 139 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 139 T C 1.105 175.822 174.700 0.029 0.000 1.068 139 T CA 1.732 63.828 62.100 -0.006 0.000 1.131 139 T CB -0.291 68.641 68.868 0.107 0.000 0.871 139 T HN 0.750 nan 8.240 nan 0.000 0.479 140 D N 1.729 122.137 120.400 0.013 0.000 2.221 140 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 140 D C 1.865 178.165 176.300 -0.001 0.000 0.982 140 D CA 0.706 54.714 54.000 0.013 0.000 0.857 140 D CB -0.355 40.448 40.800 0.006 0.000 0.934 140 D HN 0.335 nan 8.370 nan 0.000 0.475 141 N N 0.949 119.638 118.700 -0.019 0.000 2.289 141 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 141 N C 1.692 177.194 175.510 -0.013 0.000 1.016 141 N CA 0.965 54.000 53.050 -0.024 0.000 0.872 141 N CB -0.171 38.289 38.487 -0.045 0.000 0.973 141 N HN 0.191 nan 8.380 nan 0.000 0.433 142 A N 0.400 123.223 122.820 0.004 0.000 2.072 142 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 142 A C 0.903 178.487 177.584 -0.001 0.000 1.156 142 A CA -0.095 51.959 52.037 0.028 0.000 0.701 142 A CB -0.186 18.888 19.000 0.122 0.000 0.816 142 A HN 0.210 nan 8.150 nan 0.000 0.458 143 L N -0.576 120.643 121.223 -0.008 0.000 3.795 143 L HA -0.161 4.179 4.340 -0.000 0.000 0.489 143 L C -0.285 176.536 176.870 -0.082 0.000 1.259 143 L CA 0.077 54.899 54.840 -0.030 0.000 0.765 143 L CB -1.693 40.352 42.059 -0.024 0.000 1.519 143 L HN 0.376 nan 8.230 nan 0.000 0.842 144 L N 2.648 123.794 121.223 -0.127 0.000 2.490 144 L HA 0.189 4.529 4.340 -0.000 0.000 0.274 144 L C 0.984 177.596 176.870 -0.429 0.000 1.201 144 L CA 0.251 54.893 54.840 -0.330 0.000 0.869 144 L CB 0.130 41.893 42.059 -0.494 0.000 1.123 144 L HN 0.288 nan 8.230 nan 0.000 0.484 145 R N 2.999 123.221 120.500 -0.462 0.000 2.621 145 R HA 0.470 4.810 4.340 -0.000 0.000 0.292 145 R C -1.276 174.757 176.300 -0.444 0.000 0.969 145 R CA -0.880 55.004 56.100 -0.360 0.000 0.887 145 R CB 1.771 31.984 30.300 -0.145 0.000 1.180 145 R HN 0.362 nan 8.270 nan 0.000 0.450 146 Y N 1.691 121.979 120.300 -0.020 0.000 2.420 146 Y HA 0.426 4.976 4.550 -0.000 0.000 0.334 146 Y C 0.937 176.811 175.900 -0.043 0.000 1.094 146 Y CA -0.563 57.531 58.100 -0.010 0.000 1.126 146 Y CB 1.810 40.260 38.460 -0.016 0.000 1.217 146 Y HN 0.583 nan 8.280 nan 0.000 0.462 147 N N 1.072 119.848 118.700 0.126 0.000 2.591 147 N HA 0.334 5.074 4.740 -0.000 0.000 0.263 147 N C -1.839 173.687 175.510 0.026 0.000 1.308 147 N CA -0.645 52.435 53.050 0.049 0.000 0.837 147 N CB 1.443 39.956 38.487 0.044 0.000 1.548 147 N HN 0.642 nan 8.380 nan 0.000 0.493 148 I N 1.937 122.517 120.570 0.017 0.000 2.308 148 I HA 0.230 4.400 4.170 -0.000 0.000 0.293 148 I C 1.795 177.925 176.117 0.021 0.000 1.078 148 I CA -0.463 60.842 61.300 0.007 0.000 1.292 148 I CB 0.859 38.881 38.000 0.037 0.000 1.423 148 I HN 0.417 nan 8.210 nan 0.000 0.493 149 R N 3.595 124.098 120.500 0.004 0.000 2.119 149 R HA 0.042 4.382 4.340 -0.000 0.000 0.222 149 R C 0.543 176.853 176.300 0.016 0.000 1.088 149 R CA 0.879 56.985 56.100 0.011 0.000 0.984 149 R CB 0.254 30.554 30.300 0.000 0.000 0.884 149 R HN 0.615 nan 8.270 nan 0.000 0.447 150 Q N -0.192 119.617 119.800 0.015 0.000 2.391 150 Q HA 0.169 4.509 4.340 -0.000 0.000 0.279 150 Q C -1.904 174.126 176.000 0.049 0.000 1.028 150 Q CA -0.611 55.210 55.803 0.029 0.000 0.836 150 Q CB 2.302 31.051 28.738 0.019 0.000 1.414 150 Q HN -0.057 nan 8.270 nan 0.000 0.397 151 Q N 2.035 121.881 119.800 0.078 0.000 2.323 151 Q HA 0.573 4.913 4.340 -0.000 0.000 0.271 151 Q C -1.653 174.435 176.000 0.146 0.000 1.048 151 Q CA -0.422 55.463 55.803 0.136 0.000 0.792 151 Q CB 2.416 31.254 28.738 0.167 0.000 1.280 151 Q HN 0.686 nan 8.270 nan 0.000 0.441 152 T N 5.458 120.108 114.554 0.160 0.000 2.861 152 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 152 T C -2.619 172.135 174.700 0.089 0.000 1.003 152 T CA -1.137 61.028 62.100 0.109 0.000 0.977 152 T CB 1.772 70.666 68.868 0.044 0.000 0.996 152 T HN 0.510 nan 8.240 nan 0.000 0.448 153 P HA 0.270 nan 4.420 nan 0.000 0.279 153 P C -0.361 177.038 177.300 0.165 0.000 1.282 153 P CA -0.323 62.807 63.100 0.050 0.000 0.788 153 P CB 0.613 32.299 31.700 -0.022 0.000 1.139 154 D N -1.955 118.510 120.400 0.108 0.000 2.561 154 D HA 0.173 4.813 4.640 -0.000 0.000 0.232 154 D C 0.152 176.506 176.300 0.090 0.000 1.198 154 D CA -0.139 53.922 54.000 0.102 0.000 0.826 154 D CB -0.259 40.576 40.800 0.057 0.000 0.992 154 D HN 0.270 nan 8.370 nan 0.000 0.490 155 K N 0.463 120.947 120.400 0.140 0.000 2.502 155 K HA 0.337 4.657 4.320 -0.000 0.000 0.257 155 K C -2.376 174.328 176.600 0.173 0.000 0.938 155 K CA -1.694 54.654 56.287 0.102 0.000 0.819 155 K CB 2.569 35.107 32.500 0.063 0.000 1.333 155 K HN -0.340 nan 8.250 nan 0.000 0.434 156 P HA -0.021 nan 4.420 nan 0.000 0.233 156 P C -0.192 177.103 177.300 -0.010 0.000 1.167 156 P CA 0.419 63.536 63.100 0.027 0.000 0.770 156 P CB 0.397 32.105 31.700 0.013 0.000 0.837 157 S N 0.300 115.979 115.700 -0.036 0.000 2.536 157 S HA 0.468 4.938 4.470 -0.000 0.000 0.287 157 S C -2.222 172.346 174.600 -0.054 0.000 1.101 157 S CA -1.880 56.282 58.200 -0.064 0.000 0.950 157 S CB 1.803 64.932 63.200 -0.119 0.000 1.056 157 S HN -0.210 nan 8.310 nan 0.000 0.481 158 P HA 0.023 nan 4.420 nan 0.000 0.230 158 P C -0.360 176.924 177.300 -0.027 0.000 1.158 158 P CA 0.678 63.773 63.100 -0.008 0.000 0.769 158 P CB -0.307 31.393 31.700 0.000 0.000 0.807 159 N N -0.325 118.330 118.700 -0.075 0.000 2.752 159 N HA 0.132 4.872 4.740 -0.000 0.000 0.260 159 N C 0.686 176.071 175.510 -0.209 0.000 1.562 159 N CA -0.523 52.478 53.050 -0.082 0.000 0.788 159 N CB 0.408 38.877 38.487 -0.030 0.000 1.192 159 N HN -0.190 nan 8.380 nan 0.000 0.503 160 M N 0.001 119.348 119.600 -0.421 0.000 2.279 160 M HA 0.121 4.601 4.480 -0.000 0.000 0.264 160 M C -0.139 175.611 176.300 -0.917 0.000 1.062 160 M CA 1.156 55.954 55.300 -0.836 0.000 1.099 160 M CB -0.700 30.996 32.600 -1.507 0.000 1.394 160 M HN 0.273 nan 8.290 nan 0.000 0.426 161 F N -2.023 117.868 119.950 -0.098 0.000 2.631 161 F HA 0.510 5.037 4.527 -0.000 0.000 0.328 161 F C -0.572 175.277 175.800 0.083 0.000 1.067 161 F CA -1.265 56.718 58.000 -0.029 0.000 0.969 161 F CB 1.391 40.349 39.000 -0.070 0.000 1.332 161 F HN -0.139 nan 8.300 nan 0.000 0.490 162 Y N 1.882 122.277 120.300 0.160 0.000 2.441 162 Y HA 0.585 5.135 4.550 -0.000 0.000 0.334 162 Y C -1.775 174.162 175.900 0.062 0.000 1.061 162 Y CA -1.488 56.658 58.100 0.077 0.000 1.032 162 Y CB 1.362 39.848 38.460 0.043 0.000 1.266 162 Y HN 0.602 nan 8.280 nan 0.000 0.441 163 I N 5.564 125.891 120.570 -0.406 0.000 2.359 163 I HA 0.258 4.428 4.170 -0.000 0.000 0.294 163 I C -0.562 175.120 176.117 -0.725 0.000 0.987 163 I CA -0.568 60.483 61.300 -0.414 0.000 1.225 163 I CB 0.852 38.726 38.000 -0.210 0.000 1.366 163 I HN 0.856 nan 8.210 nan 0.000 0.466 164 D N 8.856 128.975 120.400 -0.470 0.000 2.401 164 D HA 0.110 4.750 4.640 -0.000 0.000 0.254 164 D C -1.754 174.464 176.300 -0.136 0.000 1.192 164 D CA -1.109 52.688 54.000 -0.337 0.000 0.885 164 D CB 1.283 42.019 40.800 -0.108 0.000 1.147 164 D HN 0.284 nan 8.370 nan 0.000 0.478 165 P HA -0.158 nan 4.420 nan 0.000 0.216 165 P C 0.816 178.199 177.300 0.139 0.000 1.150 165 P CA 0.928 64.053 63.100 0.042 0.000 0.837 165 P CB 0.188 31.909 31.700 0.034 0.000 0.786 166 E N -0.118 120.149 120.200 0.111 0.000 2.075 166 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 166 E C 1.619 178.347 176.600 0.214 0.000 0.969 166 E CA 0.849 57.328 56.400 0.131 0.000 0.815 166 E CB -0.020 29.724 29.700 0.074 0.000 0.776 166 E HN 0.097 nan 8.360 nan 0.000 0.457 167 K N -0.974 119.497 120.400 0.118 0.000 2.314 167 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 167 K C 1.084 177.635 176.600 -0.082 0.000 1.045 167 K CA 0.571 56.886 56.287 0.048 0.000 0.988 167 K CB 0.654 33.162 32.500 0.013 0.000 0.783 167 K HN 0.322 nan 8.250 nan 0.000 0.484 168 G N 2.090 110.783 108.800 -0.178 0.000 2.176 168 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.253 168 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.253 168 G C -0.518 174.209 174.900 -0.289 0.000 0.979 168 G CA 0.031 44.830 45.100 -0.502 0.000 0.641 168 G HN 0.242 nan 8.290 nan 0.000 0.530 169 D N 0.543 120.842 120.400 -0.168 0.000 2.348 169 D HA 0.413 5.053 4.640 -0.000 0.000 0.253 169 D C 0.866 177.092 176.300 -0.123 0.000 1.161 169 D CA 0.252 54.183 54.000 -0.115 0.000 0.876 169 D CB 0.947 41.715 40.800 -0.055 0.000 1.160 169 D HN 0.345 nan 8.370 nan 0.000 0.459 170 I N 2.601 123.105 120.570 -0.111 0.000 2.331 170 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 170 I C 0.428 176.550 176.117 0.008 0.000 0.998 170 I CA -0.750 60.498 61.300 -0.086 0.000 1.267 170 I CB 1.313 39.214 38.000 -0.165 0.000 1.386 170 I HN 0.083 nan 8.210 nan 0.000 0.476 171 V N 1.731 121.714 119.914 0.115 0.000 3.074 171 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 171 V C 0.114 176.381 176.094 0.287 0.000 1.117 171 V CA -0.738 61.665 62.300 0.172 0.000 1.014 171 V CB 1.657 33.576 31.823 0.159 0.000 1.057 171 V HN 0.769 nan 8.190 nan 0.000 0.438 172 T N -0.004 114.692 114.554 0.237 0.000 2.907 172 T HA 0.514 4.864 4.350 -0.000 0.000 0.298 172 T C 0.542 175.261 174.700 0.032 0.000 1.017 172 T CA 0.235 62.410 62.100 0.126 0.000 1.118 172 T CB 1.235 70.135 68.868 0.055 0.000 0.948 172 T HN 1.928 nan 8.240 nan 0.000 0.531 173 V N -0.083 119.789 119.914 -0.070 0.000 3.252 173 V HA 0.427 4.547 4.120 -0.000 0.000 0.320 173 V C 0.303 176.330 176.094 -0.113 0.000 1.459 173 V CA -0.283 61.973 62.300 -0.073 0.000 1.095 173 V CB -0.686 31.095 31.823 -0.070 0.000 0.997 173 V HN 0.913 nan 8.190 nan 0.000 0.469 174 V N -2.412 117.416 119.914 -0.142 0.000 2.850 174 V HA 0.752 4.872 4.120 -0.000 0.000 0.315 174 V C 0.639 176.680 176.094 -0.088 0.000 1.064 174 V CA -0.106 62.112 62.300 -0.136 0.000 0.979 174 V CB 1.442 33.148 31.823 -0.195 0.000 1.039 174 V HN 0.368 nan 8.190 nan 0.000 0.452 175 S N 3.088 118.745 115.700 -0.070 0.000 2.561 175 S HA 0.137 4.607 4.470 -0.000 0.000 0.294 175 S C -1.032 173.542 174.600 -0.042 0.000 1.294 175 S CA 0.109 58.280 58.200 -0.047 0.000 1.055 175 S CB 0.528 63.704 63.200 -0.040 0.000 0.819 175 S HN 0.841 nan 8.310 nan 0.000 0.503 176 P HA -0.059 nan 4.420 nan 0.000 0.219 176 P C 1.212 178.505 177.300 -0.011 0.000 1.146 176 P CA 1.579 64.671 63.100 -0.014 0.000 0.808 176 P CB -0.240 31.458 31.700 -0.004 0.000 0.779 177 A N -0.812 122.000 122.820 -0.013 0.000 2.019 177 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 177 A C 1.954 179.532 177.584 -0.011 0.000 1.164 177 A CA 1.239 53.271 52.037 -0.009 0.000 0.644 177 A CB -1.425 17.570 19.000 -0.010 0.000 0.805 177 A HN 0.100 nan 8.150 nan 0.000 0.449 178 L N -1.142 120.065 121.223 -0.026 0.000 2.395 178 L HA 0.110 4.450 4.340 -0.000 0.000 0.218 178 L C 0.314 177.171 176.870 -0.021 0.000 1.130 178 L CA 0.708 55.529 54.840 -0.032 0.000 0.826 178 L CB -0.424 41.594 42.059 -0.068 0.000 0.941 178 L HN 0.217 nan 8.230 nan 0.000 0.451 179 L N 0.411 121.626 121.223 -0.015 0.000 2.352 179 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 179 L C -0.231 176.662 176.870 0.038 0.000 1.109 179 L CA 0.227 55.077 54.840 0.017 0.000 0.952 179 L CB -0.305 41.761 42.059 0.012 0.000 1.314 179 L HN 0.047 nan 8.230 nan 0.000 0.427 180 D N 0.688 121.119 120.400 0.051 0.000 2.798 180 D HA 0.486 5.126 4.640 -0.000 0.000 0.308 180 D C 0.613 176.946 176.300 0.055 0.000 1.187 180 D CA -0.371 53.656 54.000 0.045 0.000 1.033 180 D CB 1.561 42.379 40.800 0.031 0.000 1.445 180 D HN 0.232 nan 8.370 nan 0.000 0.550 181 R N -0.450 120.076 120.500 0.043 0.000 2.551 181 R HA 0.186 4.526 4.340 -0.000 0.000 0.202 181 R C 1.427 177.743 176.300 0.026 0.000 0.861 181 R CA -0.248 55.875 56.100 0.039 0.000 1.018 181 R CB 0.492 30.816 30.300 0.039 0.000 1.435 181 R HN 0.393 nan 8.270 nan 0.000 0.659 182 E N 0.691 120.904 120.200 0.023 0.000 2.333 182 E HA -0.101 4.249 4.350 -0.000 0.000 0.198 182 E C 0.641 177.250 176.600 0.016 0.000 1.007 182 E CA 1.117 57.527 56.400 0.016 0.000 0.845 182 E CB 0.313 30.022 29.700 0.015 0.000 0.766 182 E HN 0.151 nan 8.360 nan 0.000 0.507 183 T N -0.145 114.421 114.554 0.020 0.000 3.038 183 T HA 0.133 4.482 4.350 -0.000 0.000 0.244 183 T C 0.173 174.887 174.700 0.024 0.000 1.016 183 T CA -0.303 61.808 62.100 0.019 0.000 1.098 183 T CB 0.357 69.234 68.868 0.016 0.000 0.954 183 T HN -0.068 nan 8.240 nan 0.000 0.469 184 L N 2.994 124.239 121.223 0.035 0.000 2.418 184 L HA 0.171 4.511 4.340 -0.000 0.000 0.274 184 L C 1.347 178.229 176.870 0.019 0.000 1.135 184 L CA 0.046 54.914 54.840 0.046 0.000 0.870 184 L CB 0.750 42.859 42.059 0.085 0.000 1.154 184 L HN 0.065 nan 8.230 nan 0.000 0.462 185 E N 1.673 121.878 120.200 0.008 0.000 2.338 185 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 185 E C 0.156 176.735 176.600 -0.035 0.000 1.007 185 E CA 0.603 56.997 56.400 -0.010 0.000 0.849 185 E CB -0.199 29.496 29.700 -0.009 0.000 0.774 185 E HN 0.468 nan 8.360 nan 0.000 0.506 186 N N -0.220 118.443 118.700 -0.062 0.000 2.503 186 N HA 0.098 4.838 4.740 -0.000 0.000 0.287 186 N C -2.616 172.789 175.510 -0.176 0.000 1.096 186 N CA -1.484 51.491 53.050 -0.126 0.000 0.936 186 N CB 2.015 40.398 38.487 -0.173 0.000 1.570 186 N HN -0.274 nan 8.380 nan 0.000 0.504 187 P HA 0.206 nan 4.420 nan 0.000 0.261 187 P C -0.598 176.671 177.300 -0.051 0.000 1.352 187 P CA 0.209 63.290 63.100 -0.031 0.000 0.891 187 P CB 0.383 32.086 31.700 0.005 0.000 1.383 188 K N 0.293 120.572 120.400 -0.202 0.000 2.482 188 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 188 K C -1.574 174.817 176.600 -0.348 0.000 0.936 188 K CA -0.680 55.518 56.287 -0.149 0.000 0.791 188 K CB 1.506 33.944 32.500 -0.105 0.000 1.213 188 K HN -0.236 nan 8.250 nan 0.000 0.428 189 Y N 1.513 121.839 120.300 0.042 0.000 2.352 189 Y HA 0.274 4.824 4.550 -0.000 0.000 0.339 189 Y C 0.106 176.009 175.900 0.005 0.000 0.992 189 Y CA -0.638 57.505 58.100 0.072 0.000 1.100 189 Y CB 1.827 40.425 38.460 0.231 0.000 1.192 189 Y HN 0.382 nan 8.280 nan 0.000 0.458 190 E N 4.362 124.624 120.200 0.103 0.000 2.156 190 E HA 0.446 4.796 4.350 -0.000 0.000 0.279 190 E C -1.191 175.444 176.600 0.059 0.000 0.965 190 E CA -0.445 55.981 56.400 0.043 0.000 0.789 190 E CB 1.509 31.213 29.700 0.007 0.000 1.098 190 E HN 0.600 nan 8.360 nan 0.000 0.397 191 L N 4.077 125.299 121.223 -0.001 0.000 2.346 191 L HA 0.567 4.907 4.340 -0.000 0.000 0.274 191 L C -0.063 176.764 176.870 -0.072 0.000 1.007 191 L CA -0.910 53.918 54.840 -0.021 0.000 0.818 191 L CB 1.661 43.676 42.059 -0.073 0.000 1.284 191 L HN 0.380 nan 8.230 nan 0.000 0.424 192 I N 3.622 124.154 120.570 -0.063 0.000 2.339 192 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 192 I C -0.493 175.547 176.117 -0.129 0.000 0.994 192 I CA -0.485 60.756 61.300 -0.099 0.000 1.191 192 I CB 1.749 39.716 38.000 -0.055 0.000 1.343 192 I HN 0.292 nan 8.210 nan 0.000 0.458 193 I N 5.789 126.216 120.570 -0.239 0.000 2.441 193 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 193 I C -0.070 175.939 176.117 -0.180 0.000 0.994 193 I CA -0.499 60.648 61.300 -0.254 0.000 1.144 193 I CB 1.703 39.403 38.000 -0.501 0.000 1.314 193 I HN 0.641 nan 8.210 nan 0.000 0.445 194 E N 3.812 124.018 120.200 0.011 0.000 2.222 194 E HA 0.738 5.088 4.350 -0.000 0.000 0.267 194 E C -1.359 175.398 176.600 0.262 0.000 0.884 194 E CA -0.734 55.740 56.400 0.124 0.000 0.764 194 E CB 2.276 32.009 29.700 0.054 0.000 1.169 194 E HN 0.742 nan 8.360 nan 0.000 0.413 195 A N 4.084 127.080 122.820 0.293 0.000 2.330 195 A HA 0.415 4.735 4.320 -0.000 0.000 0.327 195 A C -0.934 176.575 177.584 -0.125 0.000 1.155 195 A CA -0.572 51.449 52.037 -0.026 0.000 0.803 195 A CB 1.390 20.272 19.000 -0.198 0.000 1.208 195 A HN 0.636 nan 8.150 nan 0.000 0.477 196 Q N 1.837 121.519 119.800 -0.198 0.000 2.321 196 Q HA 0.347 4.687 4.340 -0.000 0.000 0.270 196 Q C -1.479 174.438 176.000 -0.139 0.000 1.032 196 Q CA -0.745 54.985 55.803 -0.122 0.000 0.784 196 Q CB 1.311 30.002 28.738 -0.078 0.000 1.264 196 Q HN 0.725 nan 8.270 nan 0.000 0.448 197 D N 4.661 125.012 120.400 -0.081 0.000 2.412 197 D HA 0.012 4.652 4.640 -0.000 0.000 0.257 197 D C 0.545 176.819 176.300 -0.044 0.000 1.217 197 D CA 0.365 54.337 54.000 -0.047 0.000 0.897 197 D CB 0.770 41.573 40.800 0.005 0.000 1.132 197 D HN 0.517 nan 8.370 nan 0.000 0.493 198 M N 1.292 120.862 119.600 -0.051 0.000 2.495 198 M HA 0.332 4.812 4.480 -0.000 0.000 0.237 198 M C 0.371 176.658 176.300 -0.022 0.000 1.131 198 M CA -0.090 55.188 55.300 -0.036 0.000 1.032 198 M CB -0.776 31.798 32.600 -0.042 0.000 1.513 198 M HN 0.356 nan 8.290 nan 0.000 0.488 199 A N -1.319 121.490 122.820 -0.018 0.000 2.557 199 A HA 0.782 5.102 4.320 -0.000 0.000 0.292 199 A C 0.113 177.692 177.584 -0.008 0.000 1.139 199 A CA -0.136 51.894 52.037 -0.012 0.000 0.665 199 A CB 0.205 19.198 19.000 -0.012 0.000 1.285 199 A HN 0.614 nan 8.150 nan 0.000 0.433 200 G N -1.756 107.038 108.800 -0.009 0.000 2.760 200 G HA2 0.024 3.984 3.960 -0.000 0.000 0.246 200 G HA3 0.024 3.984 3.960 -0.000 0.000 0.246 200 G C 0.439 175.333 174.900 -0.009 0.000 1.359 200 G CA -0.050 45.043 45.100 -0.012 0.000 0.861 200 G HN 1.418 nan 8.290 nan 0.000 0.541 201 L N -0.054 121.161 121.223 -0.012 0.000 2.376 201 L HA 0.106 4.446 4.340 -0.000 0.000 0.219 201 L C 1.444 178.312 176.870 -0.002 0.000 1.133 201 L CA 1.216 56.051 54.840 -0.009 0.000 0.816 201 L CB -0.096 41.954 42.059 -0.014 0.000 0.933 201 L HN 0.499 nan 8.230 nan 0.000 0.449 202 D N -0.391 120.011 120.400 0.002 0.000 2.559 202 D HA 0.070 4.710 4.640 -0.000 0.000 0.234 202 D C 0.255 176.564 176.300 0.015 0.000 1.226 202 D CA 0.055 54.064 54.000 0.015 0.000 0.830 202 D CB 0.662 41.481 40.800 0.031 0.000 1.028 202 D HN -0.080 nan 8.370 nan 0.000 0.492 203 V N 0.489 120.406 119.914 0.005 0.000 2.681 203 V HA 0.182 4.302 4.120 -0.000 0.000 0.306 203 V C 1.473 177.567 176.094 0.000 0.000 1.077 203 V CA 2.037 64.336 62.300 -0.001 0.000 1.224 203 V CB 0.420 32.240 31.823 -0.004 0.000 0.879 203 V HN 0.642 nan 8.190 nan 0.000 0.494 204 G N 4.428 113.224 108.800 -0.005 0.000 2.284 204 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 204 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 204 G C 0.139 175.038 174.900 -0.003 0.000 1.009 204 G CA 0.053 45.150 45.100 -0.004 0.000 0.625 204 G HN 0.885 nan 8.290 nan 0.000 0.501 205 L N 2.196 123.421 121.223 0.004 0.000 2.461 205 L HA 0.549 4.889 4.340 -0.000 0.000 0.272 205 L C 1.024 177.889 176.870 -0.007 0.000 1.197 205 L CA 0.774 55.620 54.840 0.009 0.000 0.836 205 L CB 0.960 43.036 42.059 0.030 0.000 1.105 205 L HN 0.510 nan 8.230 nan 0.000 0.477 206 T N -0.802 113.749 114.554 -0.004 0.000 2.909 206 T HA 0.758 5.108 4.350 -0.000 0.000 0.299 206 T C -0.330 174.374 174.700 0.005 0.000 1.073 206 T CA -0.676 61.418 62.100 -0.009 0.000 0.999 206 T CB 2.111 70.981 68.868 0.003 0.000 1.098 206 T HN 0.760 nan 8.240 nan 0.000 0.477 207 G N 0.734 109.547 108.800 0.020 0.000 2.605 207 G HA2 0.804 4.764 3.960 -0.000 0.000 0.296 207 G HA3 0.804 4.764 3.960 -0.000 0.000 0.296 207 G C -0.738 174.290 174.900 0.214 0.000 1.304 207 G CA -0.674 44.472 45.100 0.077 0.000 0.941 207 G HN 1.205 nan 8.290 nan 0.000 0.475 208 T N -2.805 111.869 114.554 0.199 0.000 2.864 208 T HA 0.896 5.246 4.350 -0.000 0.000 0.299 208 T C -0.442 174.248 174.700 -0.017 0.000 1.166 208 T CA -0.248 61.901 62.100 0.082 0.000 1.007 208 T CB 1.912 70.782 68.868 0.004 0.000 1.219 208 T HN 2.043 nan 8.240 nan 0.000 0.506 209 A N 0.938 123.567 122.820 -0.319 0.000 2.610 209 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 209 A C -0.138 177.260 177.584 -0.311 0.000 1.086 209 A CA -0.643 51.209 52.037 -0.309 0.000 0.677 209 A CB 1.189 19.825 19.000 -0.608 0.000 1.278 209 A HN 1.554 nan 8.150 nan 0.000 0.414 210 T N -1.179 113.274 114.554 -0.168 0.000 2.940 210 T HA 0.890 5.240 4.350 -0.000 0.000 0.288 210 T C -0.153 174.477 174.700 -0.116 0.000 1.033 210 T CA -0.051 61.969 62.100 -0.133 0.000 1.033 210 T CB 1.728 70.558 68.868 -0.062 0.000 1.079 210 T HN 2.213 nan 8.240 nan 0.000 0.496 211 A N 1.462 124.210 122.820 -0.121 0.000 2.515 211 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 211 A C 0.037 177.573 177.584 -0.080 0.000 1.059 211 A CA -0.859 51.125 52.037 -0.088 0.000 0.698 211 A CB 1.570 20.460 19.000 -0.184 0.000 1.289 211 A HN 1.343 nan 8.150 nan 0.000 0.404 212 T N -0.543 113.969 114.554 -0.069 0.000 2.856 212 T HA 0.765 5.115 4.350 -0.000 0.000 0.283 212 T C -0.568 174.054 174.700 -0.130 0.000 1.008 212 T CA -0.447 61.607 62.100 -0.076 0.000 0.997 212 T CB 0.646 69.475 68.868 -0.064 0.000 0.992 212 T HN 0.488 nan 8.240 nan 0.000 0.454 213 I N 2.747 123.249 120.570 -0.114 0.000 2.436 213 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 213 I C -0.685 175.417 176.117 -0.025 0.000 1.010 213 I CA -1.362 59.838 61.300 -0.165 0.000 1.098 213 I CB 2.281 40.034 38.000 -0.412 0.000 1.266 213 I HN 0.415 nan 8.210 nan 0.000 0.434 214 V N 6.681 126.514 119.914 -0.135 0.000 2.398 214 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 214 V C 0.115 176.249 176.094 0.065 0.000 1.026 214 V CA -0.665 61.590 62.300 -0.076 0.000 0.868 214 V CB 1.801 33.445 31.823 -0.299 0.000 0.982 214 V HN 0.373 nan 8.190 nan 0.000 0.443 215 I N 4.575 125.233 120.570 0.147 0.000 2.322 215 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 215 I C 0.355 176.551 176.117 0.130 0.000 1.060 215 I CA -0.440 60.959 61.300 0.165 0.000 1.309 215 I CB 0.311 38.424 38.000 0.188 0.000 1.415 215 I HN 0.519 nan 8.210 nan 0.000 0.492 216 D N 4.981 125.466 120.400 0.141 0.000 2.312 216 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 216 D C -0.040 176.311 176.300 0.085 0.000 1.086 216 D CA -0.190 53.886 54.000 0.127 0.000 0.948 216 D CB 1.329 42.209 40.800 0.133 0.000 1.162 216 D HN 0.361 nan 8.370 nan 0.000 0.446 217 D N 0.000 120.439 120.400 0.065 0.000 6.856 217 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 217 D CA 0.000 54.028 54.000 0.046 0.000 0.868 217 D CB 0.000 40.823 40.800 0.038 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683