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 2iwg_1_B DATA FIRST_RESID 2 DATA SEQUENCE HMVHITLDPD TANPWLILSE DRRQVRLGDT QQSIPGNEER FDSYPMVLGA DATA SEQUENCE QHFHSGKHYW EVDVTGKEAW DLGVCRDSVR RKGHFLLSSK SGFWTIWLWN DATA SEQUENCE KQKYEAGTYP QTPLHLQVPP CQVGIFLDYE AGMVSFYNIT DHGSLIYSFS DATA SEQUENCE ECAFTGPLRP FFSPGFNDGG KNTAPLTLCP L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.508 175.328 0.301 0.000 0.993 2 H CA 0.000 56.151 56.048 0.172 0.000 1.023 2 H CB 0.000 29.897 29.762 0.225 0.000 1.292 3 M N 0.668 120.499 119.600 0.385 0.000 2.232 3 M HA 0.489 4.965 4.480 -0.005 0.000 0.321 3 M C -0.211 176.316 176.300 0.379 0.000 1.101 3 M CA 0.078 55.650 55.300 0.454 0.000 1.181 3 M CB 0.994 33.805 32.600 0.352 0.000 1.432 3 M HN -0.183 nan 8.290 nan 0.000 0.457 4 V N 0.908 121.058 119.914 0.393 0.000 2.655 4 V HA 0.194 4.310 4.120 -0.005 0.000 0.301 4 V C -0.639 175.625 176.094 0.282 0.000 1.082 4 V CA -0.649 61.859 62.300 0.346 0.000 0.899 4 V CB 1.523 33.588 31.823 0.403 0.000 1.014 4 V HN 0.886 nan 8.190 nan 0.000 0.429 5 H N 6.017 125.169 119.070 0.137 0.000 2.878 5 H HA 0.438 4.990 4.556 -0.006 0.000 0.290 5 H C -0.815 174.521 175.328 0.013 0.000 1.065 5 H CA 0.300 56.394 56.048 0.076 0.000 1.477 5 H CB 0.701 30.500 29.762 0.061 0.000 1.484 5 H HN 0.515 nan 8.280 nan 0.000 0.504 6 I N 4.267 124.633 120.570 -0.339 0.000 2.525 6 I HA 0.169 4.336 4.170 -0.005 0.000 0.301 6 I C 0.136 176.013 176.117 -0.400 0.000 0.992 6 I CA -0.598 60.511 61.300 -0.319 0.000 1.162 6 I CB 2.076 39.860 38.000 -0.361 0.000 1.332 6 I HN 0.568 nan 8.210 nan 0.000 0.458 7 T N 3.184 117.582 114.554 -0.260 0.000 2.893 7 T HA 0.521 4.868 4.350 -0.005 0.000 0.293 7 T C -0.594 173.987 174.700 -0.199 0.000 1.027 7 T CA -0.877 61.096 62.100 -0.212 0.000 0.988 7 T CB 1.596 70.410 68.868 -0.090 0.000 1.043 7 T HN 0.055 nan 8.240 nan 0.000 0.461 8 L N 2.786 123.875 121.223 -0.223 0.000 2.410 8 L HA 0.310 4.646 4.340 -0.005 0.000 0.273 8 L C 0.620 177.444 176.870 -0.077 0.000 1.152 8 L CA 0.053 54.781 54.840 -0.186 0.000 0.855 8 L CB -0.005 41.918 42.059 -0.226 0.000 1.129 8 L HN 0.777 nan 8.230 nan 0.000 0.463 9 D N 5.884 126.271 120.400 -0.022 0.000 2.336 9 D HA 0.156 4.793 4.640 -0.005 0.000 0.249 9 D C -1.751 174.559 176.300 0.018 0.000 1.213 9 D CA -1.716 52.288 54.000 0.006 0.000 0.870 9 D CB 1.511 42.329 40.800 0.030 0.000 1.076 9 D HN 0.282 nan 8.370 nan 0.000 0.483 10 P HA -0.017 nan 4.420 nan 0.000 0.229 10 P C 0.541 177.851 177.300 0.015 0.000 1.160 10 P CA 0.449 63.553 63.100 0.006 0.000 0.777 10 P CB 0.481 32.177 31.700 -0.006 0.000 0.814 11 D N -0.973 119.435 120.400 0.014 0.000 2.183 11 D HA -0.112 4.525 4.640 -0.005 0.000 0.203 11 D C 1.964 178.274 176.300 0.017 0.000 0.969 11 D CA 1.821 55.826 54.000 0.009 0.000 0.842 11 D CB -1.049 39.749 40.800 -0.002 0.000 0.957 11 D HN 0.263 nan 8.370 nan 0.000 0.484 12 T N -1.046 113.535 114.554 0.044 0.000 2.915 12 T HA 0.071 4.418 4.350 -0.005 0.000 0.269 12 T C 1.098 175.910 174.700 0.187 0.000 1.071 12 T CA 0.528 62.677 62.100 0.082 0.000 1.132 12 T CB -0.234 68.737 68.868 0.172 0.000 0.878 12 T HN 0.095 nan 8.240 nan 0.000 0.479 13 A N 2.537 125.443 122.820 0.144 0.000 2.492 13 A HA 0.260 4.576 4.320 -0.005 0.000 0.254 13 A C 0.606 178.286 177.584 0.159 0.000 1.091 13 A CA -0.542 51.589 52.037 0.158 0.000 0.768 13 A CB -0.312 18.737 19.000 0.082 0.000 1.028 13 A HN 0.615 nan 8.150 nan 0.000 0.498 14 N N 3.460 122.282 118.700 0.204 0.000 2.407 14 N HA 0.005 4.742 4.740 -0.005 0.000 0.250 14 N C -1.526 174.062 175.510 0.129 0.000 1.236 14 N CA -1.046 52.118 53.050 0.190 0.000 0.879 14 N CB 0.910 39.520 38.487 0.204 0.000 1.088 14 N HN 0.321 nan 8.380 nan 0.000 0.450 15 P HA -0.102 nan 4.420 nan 0.000 0.226 15 P C 0.326 177.538 177.300 -0.147 0.000 1.146 15 P CA 1.244 64.310 63.100 -0.056 0.000 0.773 15 P CB -0.124 31.494 31.700 -0.136 0.000 0.772 16 W N -0.489 120.805 121.300 -0.011 0.000 3.290 16 W HA 0.213 4.870 4.660 -0.006 0.000 0.287 16 W C 0.799 177.303 176.519 -0.025 0.000 1.288 16 W CA -0.248 57.085 57.345 -0.021 0.000 1.725 16 W CB -0.312 29.126 29.460 -0.037 0.000 1.103 16 W HN -0.177 nan 8.180 nan 0.000 0.670 17 L N 1.104 122.422 121.223 0.157 0.000 2.375 17 L HA 0.320 4.657 4.340 -0.005 0.000 0.271 17 L C 0.074 176.971 176.870 0.044 0.000 1.107 17 L CA -0.567 54.325 54.840 0.088 0.000 0.806 17 L CB 0.922 43.015 42.059 0.058 0.000 1.146 17 L HN -0.245 nan 8.230 nan 0.000 0.447 18 I N 3.755 124.345 120.570 0.033 0.000 2.371 18 I HA 0.197 4.363 4.170 -0.005 0.000 0.282 18 I C -0.507 175.607 176.117 -0.004 0.000 1.031 18 I CA -0.669 60.637 61.300 0.010 0.000 1.180 18 I CB 1.111 39.121 38.000 0.016 0.000 1.336 18 I HN 0.306 nan 8.210 nan 0.000 0.467 19 L N 5.168 126.382 121.223 -0.016 0.000 2.436 19 L HA 0.261 4.598 4.340 -0.005 0.000 0.265 19 L C 0.920 177.772 176.870 -0.030 0.000 1.168 19 L CA 0.321 55.141 54.840 -0.033 0.000 0.815 19 L CB 0.805 42.839 42.059 -0.041 0.000 1.109 19 L HN 0.649 nan 8.230 nan 0.000 0.462 20 S N 0.092 115.768 115.700 -0.039 0.000 2.645 20 S HA 0.276 4.743 4.470 -0.005 0.000 0.266 20 S C 0.851 175.436 174.600 -0.026 0.000 1.258 20 S CA -0.561 57.623 58.200 -0.028 0.000 0.990 20 S CB 0.808 63.989 63.200 -0.030 0.000 0.967 20 S HN 0.597 nan 8.310 nan 0.000 0.556 21 E N 0.807 120.997 120.200 -0.017 0.000 2.077 21 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 21 E C 1.198 177.791 176.600 -0.011 0.000 0.989 21 E CA 1.638 58.030 56.400 -0.013 0.000 0.800 21 E CB -0.244 29.452 29.700 -0.007 0.000 0.746 21 E HN 0.906 nan 8.360 nan 0.000 0.452 22 D N -0.411 119.983 120.400 -0.009 0.000 2.378 22 D HA -0.093 4.544 4.640 -0.005 0.000 0.227 22 D C 0.181 176.470 176.300 -0.018 0.000 1.012 22 D CA 0.178 54.178 54.000 -0.000 0.000 0.905 22 D CB -0.059 40.750 40.800 0.016 0.000 0.895 22 D HN -0.100 nan 8.370 nan 0.000 0.532 23 R N -1.106 119.370 120.500 -0.041 0.000 3.758 23 R HA -0.173 4.164 4.340 -0.005 0.000 0.299 23 R C 0.350 176.570 176.300 -0.133 0.000 1.182 23 R CA 0.652 56.706 56.100 -0.077 0.000 0.809 23 R CB -1.574 28.687 30.300 -0.065 0.000 1.249 23 R HN 0.212 nan 8.270 nan 0.000 0.497 24 R N -0.309 120.120 120.500 -0.118 0.000 2.476 24 R HA 0.232 4.569 4.340 -0.005 0.000 0.276 24 R C -0.000 176.213 176.300 -0.145 0.000 0.941 24 R CA 0.312 56.318 56.100 -0.156 0.000 1.088 24 R CB 0.722 30.961 30.300 -0.102 0.000 1.216 24 R HN 0.416 nan 8.270 nan 0.000 0.533 25 Q N -0.145 119.586 119.800 -0.116 0.000 2.458 25 Q HA 0.572 4.909 4.340 -0.005 0.000 0.282 25 Q C -1.367 174.571 176.000 -0.102 0.000 1.106 25 Q CA -0.853 54.889 55.803 -0.101 0.000 0.814 25 Q CB 3.424 32.130 28.738 -0.053 0.000 1.425 25 Q HN -0.160 nan 8.270 nan 0.000 0.437 26 V N 1.429 121.293 119.914 -0.083 0.000 2.777 26 V HA 0.675 4.792 4.120 -0.005 0.000 0.306 26 V C -1.720 174.364 176.094 -0.017 0.000 1.112 26 V CA -0.407 61.858 62.300 -0.058 0.000 0.917 26 V CB 2.010 33.782 31.823 -0.086 0.000 1.018 26 V HN 0.838 nan 8.190 nan 0.000 0.426 27 R N 4.689 125.191 120.500 0.003 0.000 2.799 27 R HA 0.748 5.084 4.340 -0.005 0.000 0.270 27 R C -1.929 174.392 176.300 0.036 0.000 1.010 27 R CA -0.991 55.123 56.100 0.024 0.000 0.916 27 R CB 2.144 32.462 30.300 0.029 0.000 1.228 27 R HN 0.577 nan 8.270 nan 0.000 0.469 28 L N 1.400 122.649 121.223 0.044 0.000 2.262 28 L HA 0.584 4.920 4.340 -0.005 0.000 0.288 28 L C -0.222 176.704 176.870 0.094 0.000 1.035 28 L CA 0.172 55.047 54.840 0.057 0.000 0.820 28 L CB 1.312 43.372 42.059 0.002 0.000 1.204 28 L HN 0.877 nan 8.230 nan 0.000 0.424 29 G N 2.758 111.646 108.800 0.147 0.000 2.531 29 G HA2 0.271 4.228 3.960 -0.005 0.000 0.313 29 G HA3 0.271 4.228 3.960 -0.005 0.000 0.313 29 G C 0.162 175.235 174.900 0.289 0.000 1.238 29 G CA 0.213 45.412 45.100 0.165 0.000 0.994 29 G HN 0.724 nan 8.290 nan 0.000 0.493 30 D N -1.718 118.823 120.400 0.235 0.000 2.350 30 D HA -0.001 4.635 4.640 -0.005 0.000 0.213 30 D C 0.879 177.419 176.300 0.400 0.000 1.031 30 D CA 0.470 54.659 54.000 0.314 0.000 0.861 30 D CB -0.075 40.830 40.800 0.176 0.000 0.926 30 D HN 0.347 nan 8.370 nan 0.000 0.520 31 T N -2.330 112.329 114.554 0.174 0.000 2.940 31 T HA 0.383 4.729 4.350 -0.005 0.000 0.288 31 T C -0.197 174.150 174.700 -0.588 0.000 1.033 31 T CA -0.959 61.081 62.100 -0.101 0.000 1.033 31 T CB 2.281 71.094 68.868 -0.092 0.000 1.079 31 T HN 0.010 nan 8.240 nan 0.000 0.496 32 Q N 1.738 120.867 119.800 -1.119 0.000 2.337 32 Q HA 0.168 4.505 4.340 -0.005 0.000 0.255 32 Q C -0.363 175.303 176.000 -0.555 0.000 0.997 32 Q CA -0.775 54.281 55.803 -1.244 0.000 0.925 32 Q CB 0.488 28.414 28.738 -1.354 0.000 1.212 32 Q HN 0.466 nan 8.270 nan 0.000 0.436 33 Q N 1.759 121.323 119.800 -0.393 0.000 2.330 33 Q HA 0.059 4.396 4.340 -0.005 0.000 0.279 33 Q C -0.557 175.330 176.000 -0.187 0.000 1.024 33 Q CA 0.200 55.873 55.803 -0.218 0.000 0.900 33 Q CB 1.337 29.989 28.738 -0.143 0.000 1.221 33 Q HN 0.527 nan 8.270 nan 0.000 0.396 34 S N 3.189 118.809 115.700 -0.134 0.000 2.430 34 S HA 0.668 5.135 4.470 -0.005 0.000 0.289 34 S C -0.257 174.299 174.600 -0.074 0.000 1.143 34 S CA -0.571 57.566 58.200 -0.104 0.000 1.067 34 S CB -0.330 62.819 63.200 -0.085 0.000 0.964 34 S HN 0.476 nan 8.310 nan 0.000 0.485 35 I N 1.749 122.281 120.570 -0.064 0.000 3.149 35 I HA 0.585 4.752 4.170 -0.005 0.000 0.310 35 I C -2.636 173.460 176.117 -0.034 0.000 1.343 35 I CA -2.505 58.768 61.300 -0.045 0.000 0.955 35 I CB 0.584 38.558 38.000 -0.043 0.000 1.309 35 I HN 0.306 nan 8.210 nan 0.000 0.478 36 P HA 0.231 nan 4.420 nan 0.000 0.268 36 P C 0.329 177.618 177.300 -0.018 0.000 1.208 36 P CA -0.102 62.986 63.100 -0.021 0.000 0.777 36 P CB 0.391 32.079 31.700 -0.019 0.000 0.875 37 G N 0.749 109.539 108.800 -0.016 0.000 4.125 37 G HA2 0.128 4.085 3.960 -0.005 0.000 0.301 37 G HA3 0.128 4.085 3.960 -0.005 0.000 0.301 37 G C 0.254 175.144 174.900 -0.016 0.000 1.273 37 G CA -0.630 44.463 45.100 -0.012 0.000 1.095 37 G HN 0.709 nan 8.290 nan 0.000 0.582 38 N N -1.187 117.501 118.700 -0.020 0.000 2.340 38 N HA 0.058 4.795 4.740 -0.005 0.000 0.236 38 N C 0.870 176.357 175.510 -0.038 0.000 1.296 38 N CA -0.223 52.811 53.050 -0.026 0.000 0.896 38 N CB 1.103 39.575 38.487 -0.025 0.000 1.127 38 N HN 0.127 nan 8.380 nan 0.000 0.442 39 E N -0.393 119.781 120.200 -0.043 0.000 2.265 39 E HA -0.198 4.149 4.350 -0.005 0.000 0.196 39 E C 0.661 177.204 176.600 -0.096 0.000 0.996 39 E CA 1.105 57.471 56.400 -0.057 0.000 0.832 39 E CB -0.046 29.625 29.700 -0.049 0.000 0.756 39 E HN 0.632 nan 8.360 nan 0.000 0.491 40 E N 0.269 120.414 120.200 -0.093 0.000 2.502 40 E HA 0.005 4.352 4.350 -0.005 0.000 0.194 40 E C 0.402 176.870 176.600 -0.219 0.000 1.062 40 E CA 0.113 56.431 56.400 -0.136 0.000 0.867 40 E CB 0.163 29.818 29.700 -0.076 0.000 0.888 40 E HN -0.002 nan 8.360 nan 0.000 0.510 41 R N 0.525 120.926 120.500 -0.165 0.000 2.312 41 R HA 0.257 4.594 4.340 -0.005 0.000 0.311 41 R C -1.005 175.222 176.300 -0.121 0.000 1.004 41 R CA -0.551 55.480 56.100 -0.114 0.000 0.902 41 R CB 0.400 30.691 30.300 -0.016 0.000 1.073 41 R HN -0.113 nan 8.270 nan 0.000 0.457 42 F N 4.060 124.084 119.950 0.122 0.000 2.502 42 F HA 0.023 4.546 4.527 -0.007 0.000 0.371 42 F C 1.309 177.170 175.800 0.102 0.000 1.083 42 F CA -0.027 58.071 58.000 0.163 0.000 1.174 42 F CB 0.834 39.986 39.000 0.254 0.000 1.096 42 F HN 0.690 nan 8.300 nan 0.000 0.545 43 D N -0.588 119.943 120.400 0.219 0.000 2.346 43 D HA -0.072 4.565 4.640 -0.005 0.000 0.206 43 D C 1.195 177.505 176.300 0.017 0.000 1.001 43 D CA 0.731 54.795 54.000 0.107 0.000 0.871 43 D CB -0.236 40.594 40.800 0.050 0.000 0.943 43 D HN 0.396 nan 8.370 nan 0.000 0.518 44 S N -1.751 113.879 115.700 -0.117 0.000 2.603 44 S HA 0.275 4.741 4.470 -0.005 0.000 0.232 44 S C -0.142 174.117 174.600 -0.569 0.000 1.016 44 S CA -0.707 57.217 58.200 -0.461 0.000 0.976 44 S CB -0.286 62.389 63.200 -0.875 0.000 0.921 44 S HN 0.240 nan 8.310 nan 0.000 0.516 45 Y N 0.541 120.822 120.300 -0.032 0.000 2.562 45 Y HA 0.479 5.025 4.550 -0.006 0.000 0.345 45 Y C -2.844 172.949 175.900 -0.178 0.000 1.045 45 Y CA -2.716 55.297 58.100 -0.146 0.000 1.028 45 Y CB 1.570 39.923 38.460 -0.178 0.000 1.297 45 Y HN -0.134 nan 8.280 nan 0.000 0.463 46 P HA 0.067 nan 4.420 nan 0.000 0.246 46 P C -0.767 176.462 177.300 -0.120 0.000 1.675 46 P CA 0.792 63.794 63.100 -0.163 0.000 0.908 46 P CB -0.443 31.062 31.700 -0.325 0.000 1.890 47 M N -0.247 119.288 119.600 -0.110 0.000 2.598 47 M HA 0.599 5.075 4.480 -0.005 0.000 0.317 47 M C -0.318 175.932 176.300 -0.084 0.000 1.201 47 M CA -1.013 54.108 55.300 -0.298 0.000 0.971 47 M CB 2.810 35.017 32.600 -0.655 0.000 1.657 47 M HN -0.232 nan 8.290 nan 0.000 0.470 48 V N 2.800 122.669 119.914 -0.076 0.000 2.924 48 V HA 0.467 4.584 4.120 -0.005 0.000 0.300 48 V C -1.397 174.857 176.094 0.267 0.000 1.227 48 V CA -0.707 61.705 62.300 0.186 0.000 0.954 48 V CB 2.338 34.221 31.823 0.101 0.000 1.055 48 V HN 0.741 nan 8.190 nan 0.000 0.429 49 L N 5.156 126.607 121.223 0.380 0.000 2.395 49 L HA 0.630 4.967 4.340 -0.005 0.000 0.269 49 L C 1.127 178.167 176.870 0.284 0.000 1.133 49 L CA 0.087 55.133 54.840 0.344 0.000 0.812 49 L CB 0.903 43.126 42.059 0.273 0.000 1.125 49 L HN 0.768 nan 8.230 nan 0.000 0.452 50 G N 0.445 109.457 108.800 0.355 0.000 2.476 50 G HA2 0.373 4.329 3.960 -0.005 0.000 0.269 50 G HA3 0.373 4.329 3.960 -0.005 0.000 0.269 50 G C 0.849 175.717 174.900 -0.052 0.000 1.195 50 G CA 0.101 45.291 45.100 0.151 0.000 0.843 50 G HN 0.868 nan 8.290 nan 0.000 0.545 51 A N 1.125 123.895 122.820 -0.082 0.000 1.978 51 A HA -0.034 4.283 4.320 -0.005 0.000 0.220 51 A C 1.569 179.099 177.584 -0.091 0.000 1.170 51 A CA 1.180 53.182 52.037 -0.058 0.000 0.636 51 A CB -0.349 18.625 19.000 -0.043 0.000 0.810 51 A HN 0.615 nan 8.150 nan 0.000 0.448 52 Q N 0.007 119.642 119.800 -0.274 0.000 2.392 52 Q HA 0.400 4.736 4.340 -0.005 0.000 0.262 52 Q C -0.862 174.709 176.000 -0.715 0.000 1.003 52 Q CA 0.572 56.089 55.803 -0.476 0.000 0.888 52 Q CB 0.335 28.638 28.738 -0.725 0.000 1.260 52 Q HN 0.620 nan 8.270 nan 0.000 0.435 53 H N 0.850 119.518 119.070 -0.670 0.000 2.489 53 H HA 0.469 5.023 4.556 -0.004 0.000 0.343 53 H C -1.141 173.739 175.328 -0.747 0.000 1.086 53 H CA -0.391 55.294 56.048 -0.605 0.000 1.198 53 H CB 0.654 30.253 29.762 -0.272 0.000 1.490 53 H HN 0.474 nan 8.280 nan 0.000 0.504 54 F N 1.534 121.239 119.950 -0.409 0.000 2.482 54 F HA 0.263 4.787 4.527 -0.006 0.000 0.331 54 F C 0.492 175.985 175.800 -0.511 0.000 1.115 54 F CA -0.434 57.327 58.000 -0.399 0.000 0.955 54 F CB 1.507 40.309 39.000 -0.331 0.000 1.136 54 F HN 0.746 nan 8.300 nan 0.000 0.452 55 H N -0.112 118.901 119.070 -0.096 0.000 3.241 55 H HA 0.260 4.812 4.556 -0.008 0.000 0.260 55 H C -0.075 174.663 175.328 -0.983 0.000 1.084 55 H CA 0.358 56.175 56.048 -0.384 0.000 1.203 55 H CB 0.971 30.633 29.762 -0.166 0.000 1.524 55 H HN 0.517 nan 8.280 nan 0.000 0.521 56 S N -1.124 114.196 115.700 -0.633 0.000 2.645 56 S HA 0.544 5.010 4.470 -0.005 0.000 0.268 56 S C -0.151 174.460 174.600 0.020 0.000 1.110 56 S CA -0.360 57.557 58.200 -0.471 0.000 0.823 56 S CB 1.205 64.280 63.200 -0.209 0.000 1.091 56 S HN 0.883 nan 8.310 nan 0.000 0.466 57 G N 0.679 109.468 108.800 -0.018 0.000 2.655 57 G HA2 0.118 4.074 3.960 -0.005 0.000 0.680 57 G HA3 0.118 4.074 3.960 -0.005 0.000 0.680 57 G C -1.573 173.015 174.900 -0.520 0.000 1.302 57 G CA -0.645 44.325 45.100 -0.217 0.000 0.872 57 G HN 0.819 nan 8.290 nan 0.000 0.540 58 K N 0.864 120.802 120.400 -0.770 0.000 2.206 58 K HA 0.599 4.916 4.320 -0.005 0.000 0.264 58 K C -0.749 175.259 176.600 -0.987 0.000 0.967 58 K CA -0.791 54.979 56.287 -0.860 0.000 0.844 58 K CB 1.381 33.335 32.500 -0.911 0.000 1.099 58 K HN 0.602 nan 8.250 nan 0.000 0.441 59 H N 1.556 120.391 119.070 -0.392 0.000 2.806 59 H HA 0.244 4.796 4.556 -0.008 0.000 0.367 59 H C -1.582 173.833 175.328 0.146 0.000 1.136 59 H CA -0.656 55.338 56.048 -0.090 0.000 1.178 59 H CB 1.998 31.503 29.762 -0.428 0.000 1.718 59 H HN 0.636 nan 8.280 nan 0.000 0.540 60 Y N 2.724 123.279 120.300 0.424 0.000 2.433 60 Y HA 0.421 4.966 4.550 -0.007 0.000 0.337 60 Y C -1.764 174.457 175.900 0.535 0.000 1.026 60 Y CA -0.868 57.466 58.100 0.390 0.000 1.037 60 Y CB 1.554 40.260 38.460 0.411 0.000 1.245 60 Y HN 0.790 nan 8.280 nan 0.000 0.443 61 W N 3.094 124.087 121.300 -0.511 0.000 3.003 61 W HA 0.823 5.484 4.660 0.002 0.000 0.362 61 W C -1.979 174.247 176.519 -0.488 0.000 1.213 61 W CA -1.057 56.062 57.345 -0.377 0.000 1.157 61 W CB 1.179 30.622 29.460 -0.029 0.000 1.493 61 W HN 0.493 nan 8.180 nan 0.000 0.589 62 E N 0.761 120.974 120.200 0.022 0.000 2.293 62 E HA 0.607 4.954 4.350 -0.005 0.000 0.270 62 E C -1.533 175.147 176.600 0.135 0.000 0.879 62 E CA -1.128 55.269 56.400 -0.004 0.000 0.756 62 E CB 3.069 32.784 29.700 0.026 0.000 1.208 62 E HN 0.305 nan 8.360 nan 0.000 0.428 63 V N 1.520 121.492 119.914 0.098 0.000 2.823 63 V HA 0.281 4.398 4.120 -0.005 0.000 0.312 63 V C -0.784 175.308 176.094 -0.003 0.000 1.072 63 V CA -0.882 61.475 62.300 0.095 0.000 0.937 63 V CB 2.148 34.067 31.823 0.161 0.000 1.013 63 V HN 0.680 nan 8.190 nan 0.000 0.430 64 D N 2.588 122.979 120.400 -0.015 0.000 2.233 64 D HA 0.370 5.007 4.640 -0.005 0.000 0.240 64 D C 0.200 176.451 176.300 -0.081 0.000 1.074 64 D CA -0.223 53.759 54.000 -0.029 0.000 0.838 64 D CB 2.125 42.930 40.800 0.008 0.000 1.124 64 D HN 0.453 nan 8.370 nan 0.000 0.475 65 V N 1.019 120.868 119.914 -0.108 0.000 2.988 65 V HA 0.291 4.408 4.120 -0.005 0.000 0.356 65 V C 0.443 176.567 176.094 0.050 0.000 1.380 65 V CA -0.513 61.699 62.300 -0.147 0.000 1.184 65 V CB -0.306 31.191 31.823 -0.543 0.000 1.204 65 V HN 0.409 nan 8.190 nan 0.000 0.530 66 T N 2.458 117.045 114.554 0.055 0.000 2.867 66 T HA 0.450 4.797 4.350 -0.005 0.000 0.297 66 T C 1.418 176.177 174.700 0.099 0.000 0.989 66 T CA 1.304 63.455 62.100 0.085 0.000 1.159 66 T CB 0.531 69.438 68.868 0.064 0.000 0.928 66 T HN 1.428 nan 8.240 nan 0.000 0.538 67 G N 2.875 111.747 108.800 0.120 0.000 2.176 67 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.253 67 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.253 67 G C 0.064 175.043 174.900 0.132 0.000 0.979 67 G CA -0.126 45.040 45.100 0.110 0.000 0.641 67 G HN 0.651 nan 8.290 nan 0.000 0.530 68 K N 0.073 120.588 120.400 0.192 0.000 2.123 68 K HA 0.475 4.792 4.320 -0.005 0.000 0.259 68 K C 0.595 177.323 176.600 0.213 0.000 0.960 68 K CA -0.548 55.878 56.287 0.232 0.000 0.872 68 K CB 1.260 33.971 32.500 0.351 0.000 1.079 68 K HN 0.278 nan 8.250 nan 0.000 0.440 69 E N 0.452 120.737 120.200 0.141 0.000 2.481 69 E HA 0.160 4.507 4.350 -0.005 0.000 0.198 69 E C -0.458 176.138 176.600 -0.007 0.000 1.027 69 E CA -0.246 56.183 56.400 0.049 0.000 0.900 69 E CB 0.938 30.653 29.700 0.025 0.000 0.993 69 E HN 0.543 nan 8.360 nan 0.000 0.482 70 A N 1.746 124.599 122.820 0.056 0.000 2.590 70 A HA 0.555 4.872 4.320 -0.005 0.000 0.296 70 A C -1.923 175.754 177.584 0.154 0.000 1.050 70 A CA -1.014 51.008 52.037 -0.025 0.000 0.697 70 A CB 0.780 19.841 19.000 0.102 0.000 1.277 70 A HN 0.243 nan 8.150 nan 0.000 0.411 71 W N 0.487 121.875 121.300 0.146 0.000 2.929 71 W HA 0.636 5.294 4.660 -0.004 0.000 0.363 71 W C -2.126 174.514 176.519 0.203 0.000 1.168 71 W CA -0.586 56.845 57.345 0.142 0.000 1.163 71 W CB 0.417 29.968 29.460 0.152 0.000 1.455 71 W HN 0.671 nan 8.180 nan 0.000 0.568 72 D N 1.347 122.139 120.400 0.653 0.000 2.857 72 D HA 0.757 5.393 4.640 -0.005 0.000 0.227 72 D C -1.030 175.659 176.300 0.649 0.000 1.192 72 D CA -0.468 53.930 54.000 0.663 0.000 0.857 72 D CB 3.112 44.195 40.800 0.472 0.000 1.645 72 D HN 0.278 nan 8.370 nan 0.000 0.482 73 L N 0.384 122.028 121.223 0.702 0.000 2.465 73 L HA 0.810 5.147 4.340 -0.005 0.000 0.257 73 L C 0.138 177.421 176.870 0.688 0.000 0.988 73 L CA -0.619 54.566 54.840 0.576 0.000 0.827 73 L CB 2.693 45.042 42.059 0.484 0.000 1.397 73 L HN 0.696 nan 8.230 nan 0.000 0.410 74 G N 0.454 109.641 108.800 0.646 0.000 2.324 74 G HA2 0.475 4.432 3.960 -0.005 0.000 0.293 74 G HA3 0.475 4.432 3.960 -0.005 0.000 0.293 74 G C -1.838 173.379 174.900 0.528 0.000 1.297 74 G CA -0.023 45.494 45.100 0.695 0.000 0.853 74 G HN 0.756 nan 8.290 nan 0.000 0.535 75 V N -2.701 117.505 119.914 0.487 0.000 3.046 75 V HA 0.931 5.047 4.120 -0.005 0.000 0.316 75 V C 0.504 176.843 176.094 0.408 0.000 1.104 75 V CA -0.297 62.261 62.300 0.429 0.000 1.006 75 V CB 0.956 32.987 31.823 0.346 0.000 1.058 75 V HN 2.341 nan 8.190 nan 0.000 0.440 76 C N 1.485 120.948 119.300 0.272 0.000 3.318 76 C HA 0.720 5.176 4.460 -0.005 0.000 0.322 76 C C -0.225 174.808 174.990 0.070 0.000 1.398 76 C CA -0.902 58.142 59.018 0.042 0.000 1.339 76 C CB 1.692 29.178 27.740 -0.422 0.000 1.668 76 C HN 1.175 nan 8.230 nan 0.000 0.462 77 R N 0.912 121.399 120.500 -0.022 0.000 2.694 77 R HA 0.136 4.473 4.340 -0.005 0.000 0.268 77 R C 0.682 176.934 176.300 -0.080 0.000 1.061 77 R CA 0.478 56.589 56.100 0.019 0.000 1.133 77 R CB 0.558 30.850 30.300 -0.013 0.000 1.020 77 R HN 0.991 nan 8.270 nan 0.000 0.475 78 D N 0.387 120.754 120.400 -0.054 0.000 2.264 78 D HA -0.079 4.558 4.640 -0.005 0.000 0.208 78 D C 0.677 176.938 176.300 -0.066 0.000 0.966 78 D CA 1.067 55.021 54.000 -0.076 0.000 0.864 78 D CB 0.317 41.082 40.800 -0.058 0.000 0.933 78 D HN 0.385 nan 8.370 nan 0.000 0.499 79 S N -0.149 115.515 115.700 -0.060 0.000 2.561 79 S HA 0.011 4.478 4.470 -0.005 0.000 0.225 79 S C 0.885 175.416 174.600 -0.115 0.000 0.977 79 S CA 0.299 58.459 58.200 -0.066 0.000 0.926 79 S CB -0.372 62.804 63.200 -0.040 0.000 0.769 79 S HN 0.375 nan 8.310 nan 0.000 0.533 80 V N 0.819 120.621 119.914 -0.186 0.000 3.209 80 V HA 0.186 4.303 4.120 -0.005 0.000 0.305 80 V C 0.454 176.446 176.094 -0.170 0.000 1.127 80 V CA -0.731 61.418 62.300 -0.252 0.000 1.235 80 V CB 0.162 31.699 31.823 -0.477 0.000 0.987 80 V HN 0.266 nan 8.190 nan 0.000 0.499 81 R N 2.245 122.637 120.500 -0.179 0.000 2.441 81 R HA 0.403 4.740 4.340 -0.005 0.000 0.284 81 R C 0.837 177.063 176.300 -0.123 0.000 1.070 81 R CA -0.685 55.334 56.100 -0.134 0.000 1.047 81 R CB 0.702 30.943 30.300 -0.099 0.000 1.016 81 R HN 0.819 nan 8.270 nan 0.000 0.477 82 R N 2.065 122.506 120.500 -0.098 0.000 2.250 82 R HA 0.133 4.470 4.340 -0.005 0.000 0.194 82 R C -0.106 176.264 176.300 0.117 0.000 0.927 82 R CA 0.358 56.378 56.100 -0.133 0.000 1.052 82 R CB 0.146 30.199 30.300 -0.412 0.000 1.055 82 R HN 0.352 nan 8.270 nan 0.000 0.537 83 K N 0.582 121.029 120.400 0.078 0.000 2.156 83 K HA 0.497 4.814 4.320 -0.005 0.000 0.271 83 K C 0.182 176.857 176.600 0.125 0.000 0.995 83 K CA 0.562 56.902 56.287 0.088 0.000 0.890 83 K CB 1.553 34.072 32.500 0.031 0.000 1.073 83 K HN 0.297 nan 8.250 nan 0.000 0.454 84 G N 1.503 110.335 108.800 0.054 0.000 2.725 84 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.220 84 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.220 84 G C -1.092 173.763 174.900 -0.075 0.000 1.357 84 G CA -0.853 44.245 45.100 -0.003 0.000 0.866 84 G HN 0.646 nan 8.290 nan 0.000 0.548 85 H N -0.580 118.511 119.070 0.034 0.000 2.482 85 H HA 0.711 5.264 4.556 -0.005 0.000 0.344 85 H C 0.493 175.923 175.328 0.169 0.000 1.151 85 H CA 1.083 57.105 56.048 -0.044 0.000 1.300 85 H CB 1.286 31.005 29.762 -0.071 0.000 1.494 85 H HN 0.887 nan 8.280 nan 0.000 0.542 86 F N -1.086 119.056 119.950 0.319 0.000 2.900 86 F HA 0.445 4.969 4.527 -0.005 0.000 0.321 86 F C -2.286 173.481 175.800 -0.055 0.000 1.160 86 F CA -1.191 56.876 58.000 0.112 0.000 0.890 86 F CB 0.974 40.044 39.000 0.115 0.000 1.334 86 F HN 0.200 nan 8.300 nan 0.000 0.459 87 L N 2.368 123.653 121.223 0.104 0.000 2.325 87 L HA 0.515 4.852 4.340 -0.005 0.000 0.278 87 L C -0.605 176.129 176.870 -0.226 0.000 1.023 87 L CA -1.096 53.661 54.840 -0.138 0.000 0.811 87 L CB 1.889 43.906 42.059 -0.069 0.000 1.249 87 L HN 0.562 nan 8.230 nan 0.000 0.431 88 L N 2.803 123.740 121.223 -0.476 0.000 2.401 88 L HA 0.235 4.572 4.340 -0.005 0.000 0.283 88 L C 0.185 176.961 176.870 -0.158 0.000 1.151 88 L CA 0.263 54.725 54.840 -0.630 0.000 0.942 88 L CB 0.300 41.921 42.059 -0.730 0.000 1.283 88 L HN 0.546 nan 8.230 nan 0.000 0.442 89 S N 0.443 116.111 115.700 -0.053 0.000 2.541 89 S HA 0.276 4.742 4.470 -0.005 0.000 0.280 89 S C 0.819 175.370 174.600 -0.081 0.000 1.112 89 S CA -0.373 57.846 58.200 0.032 0.000 0.925 89 S CB 1.938 65.148 63.200 0.016 0.000 1.067 89 S HN 0.575 nan 8.310 nan 0.000 0.479 90 S N 3.275 118.937 115.700 -0.063 0.000 2.595 90 S HA 0.079 4.545 4.470 -0.005 0.000 0.235 90 S C 1.044 175.524 174.600 -0.200 0.000 0.974 90 S CA 0.470 58.489 58.200 -0.300 0.000 0.942 90 S CB -0.351 62.873 63.200 0.041 0.000 0.766 90 S HN 0.731 nan 8.310 nan 0.000 0.536 91 K N 0.608 120.957 120.400 -0.086 0.000 2.367 91 K HA 0.262 4.579 4.320 -0.005 0.000 0.194 91 K C 1.471 178.012 176.600 -0.098 0.000 1.027 91 K CA 0.388 56.646 56.287 -0.049 0.000 1.075 91 K CB 0.241 32.733 32.500 -0.013 0.000 0.845 91 K HN 0.315 nan 8.250 nan 0.000 0.529 92 S N -0.721 114.893 115.700 -0.144 0.000 2.650 92 S HA 0.213 4.680 4.470 -0.005 0.000 0.240 92 S C 0.735 175.222 174.600 -0.190 0.000 1.007 92 S CA 0.399 58.541 58.200 -0.097 0.000 0.984 92 S CB 0.535 63.723 63.200 -0.020 0.000 0.910 92 S HN 0.444 nan 8.310 nan 0.000 0.509 93 G N 0.733 109.268 108.800 -0.442 0.000 2.141 93 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.231 93 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.231 93 G C -0.193 173.962 174.900 -1.241 0.000 0.984 93 G CA -0.147 44.509 45.100 -0.740 0.000 0.660 93 G HN 0.475 nan 8.290 nan 0.000 0.525 94 F N 0.131 119.413 119.950 -1.114 0.000 2.507 94 F HA 0.610 5.134 4.527 -0.004 0.000 0.328 94 F C -0.114 175.083 175.800 -1.006 0.000 1.136 94 F CA -1.052 56.468 58.000 -0.801 0.000 0.930 94 F CB 1.342 40.029 39.000 -0.521 0.000 1.166 94 F HN 0.086 nan 8.300 nan 0.000 0.436 95 W N 4.299 125.530 121.300 -0.115 0.000 2.374 95 W HA 0.327 4.984 4.660 -0.006 0.000 0.302 95 W C -0.372 176.111 176.519 -0.060 0.000 0.942 95 W CA -0.691 56.350 57.345 -0.507 0.000 1.666 95 W CB 1.397 30.583 29.460 -0.456 0.000 1.593 95 W HN 0.412 nan 8.180 nan 0.000 0.412 96 T N -0.448 114.206 114.554 0.166 0.000 2.926 96 T HA 0.856 5.203 4.350 -0.005 0.000 0.289 96 T C -0.432 174.346 174.700 0.130 0.000 1.054 96 T CA -0.661 61.642 62.100 0.339 0.000 1.015 96 T CB 2.691 71.773 68.868 0.358 0.000 1.167 96 T HN 0.238 nan 8.240 nan 0.000 0.526 97 I N -1.942 118.562 120.570 -0.109 0.000 3.074 97 I HA 1.013 5.180 4.170 -0.005 0.000 0.310 97 I C -1.700 174.510 176.117 0.155 0.000 1.153 97 I CA -1.389 59.740 61.300 -0.285 0.000 0.993 97 I CB 2.199 39.824 38.000 -0.625 0.000 1.237 97 I HN 1.051 nan 8.210 nan 0.000 0.443 98 W N 3.524 124.752 121.300 -0.120 0.000 2.988 98 W HA 0.780 5.436 4.660 -0.007 0.000 0.355 98 W C -2.634 173.482 176.519 -0.672 0.000 1.233 98 W CA -1.275 55.893 57.345 -0.296 0.000 1.176 98 W CB 0.688 30.055 29.460 -0.155 0.000 1.477 98 W HN 0.642 nan 8.180 nan 0.000 0.582 99 L N 3.860 124.566 121.223 -0.862 0.000 2.385 99 L HA 0.795 5.132 4.340 -0.005 0.000 0.273 99 L C -0.930 175.760 176.870 -0.300 0.000 0.990 99 L CA -1.013 53.266 54.840 -0.935 0.000 0.821 99 L CB 1.105 42.184 42.059 -1.635 0.000 1.279 99 L HN 0.742 nan 8.230 nan 0.000 0.412 100 W N 3.437 124.521 121.300 -0.359 0.000 3.038 100 W HA 0.380 5.037 4.660 -0.006 0.000 0.347 100 W C -0.115 176.282 176.519 -0.202 0.000 1.219 100 W CA -1.098 56.115 57.345 -0.221 0.000 1.142 100 W CB 0.528 29.915 29.460 -0.121 0.000 1.484 100 W HN 0.711 nan 8.180 nan 0.000 0.586 101 N N 1.845 120.418 118.700 -0.212 0.000 2.721 101 N HA -0.310 4.427 4.740 -0.005 0.000 0.249 101 N C 0.033 175.342 175.510 -0.335 0.000 1.072 101 N CA 2.040 54.847 53.050 -0.404 0.000 0.710 101 N CB -1.038 36.873 38.487 -0.958 0.000 0.993 101 N HN 0.741 nan 8.380 nan 0.000 0.547 102 K N -0.660 119.609 120.400 -0.218 0.000 7.154 102 K HA -0.381 3.936 4.320 -0.005 0.000 0.575 102 K C 0.840 177.279 176.600 -0.268 0.000 2.583 102 K CA 1.923 58.103 56.287 -0.178 0.000 2.027 102 K CB -0.189 32.247 32.500 -0.107 0.000 2.075 102 K HN 0.652 nan 8.250 nan 0.000 0.267 103 Q N -0.474 119.179 119.800 -0.245 0.000 2.151 103 Q HA -0.310 4.027 4.340 -0.005 0.000 0.161 103 Q C -1.231 174.598 176.000 -0.285 0.000 0.610 103 Q CA 2.459 58.154 55.803 -0.181 0.000 1.451 103 Q CB -1.144 27.561 28.738 -0.055 0.000 1.538 103 Q HN 0.647 nan 8.270 nan 0.000 0.864 104 K N 1.271 121.368 120.400 -0.506 0.000 2.264 104 K HA 0.427 4.743 4.320 -0.005 0.000 0.277 104 K C -1.158 175.153 176.600 -0.482 0.000 1.067 104 K CA -0.327 55.685 56.287 -0.457 0.000 0.900 104 K CB 0.511 32.642 32.500 -0.616 0.000 1.124 104 K HN 0.077 nan 8.250 nan 0.000 0.469 105 Y N 1.603 121.745 120.300 -0.264 0.000 2.308 105 Y HA 0.236 4.783 4.550 -0.006 0.000 0.329 105 Y C 0.426 176.070 175.900 -0.426 0.000 1.111 105 Y CA -0.392 57.512 58.100 -0.326 0.000 1.179 105 Y CB 1.189 39.485 38.460 -0.274 0.000 1.201 105 Y HN 0.437 nan 8.280 nan 0.000 0.483 106 E N 1.191 121.052 120.200 -0.566 0.000 2.331 106 E HA 0.694 5.041 4.350 -0.005 0.000 0.275 106 E C -1.369 174.545 176.600 -1.143 0.000 0.895 106 E CA -1.196 54.716 56.400 -0.814 0.000 0.753 106 E CB 2.419 31.614 29.700 -0.842 0.000 1.216 106 E HN 0.650 nan 8.360 nan 0.000 0.434 107 A N 0.918 123.176 122.820 -0.937 0.000 2.306 107 A HA 0.614 4.931 4.320 -0.005 0.000 0.314 107 A C 0.571 177.756 177.584 -0.666 0.000 1.164 107 A CA -0.297 51.181 52.037 -0.933 0.000 0.822 107 A CB 0.793 18.951 19.000 -1.403 0.000 1.130 107 A HN 0.640 nan 8.150 nan 0.000 0.496 108 G N 2.092 110.777 108.800 -0.191 0.000 3.541 108 G HA2 0.405 4.362 3.960 -0.005 0.000 0.253 108 G HA3 0.405 4.362 3.960 -0.005 0.000 0.253 108 G C 0.478 175.577 174.900 0.331 0.000 1.017 108 G CA 0.419 45.654 45.100 0.226 0.000 1.832 108 G HN 0.941 nan 8.290 nan 0.000 0.649 109 T N -2.264 112.402 114.554 0.187 0.000 2.847 109 T HA 0.482 4.829 4.350 -0.005 0.000 0.279 109 T C -0.742 174.088 174.700 0.217 0.000 0.984 109 T CA -0.700 61.541 62.100 0.235 0.000 0.988 109 T CB 1.912 70.837 68.868 0.094 0.000 1.040 109 T HN 0.168 nan 8.240 nan 0.000 0.528 110 Y N 2.421 122.774 120.300 0.088 0.000 2.326 110 Y HA 0.441 4.988 4.550 -0.005 0.000 0.331 110 Y C -1.879 174.047 175.900 0.044 0.000 0.962 110 Y CA -2.062 56.072 58.100 0.056 0.000 1.167 110 Y CB 1.029 39.518 38.460 0.048 0.000 1.148 110 Y HN 0.687 nan 8.280 nan 0.000 0.463 111 P HA 0.026 nan 4.420 nan 0.000 0.274 111 P C -1.294 175.905 177.300 -0.169 0.000 1.264 111 P CA -0.449 62.356 63.100 -0.493 0.000 0.795 111 P CB 0.704 32.178 31.700 -0.375 0.000 1.064 112 Q N -0.619 119.103 119.800 -0.129 0.000 2.306 112 Q HA 0.300 4.637 4.340 -0.005 0.000 0.241 112 Q C -0.929 174.989 176.000 -0.137 0.000 0.948 112 Q CA -0.329 55.431 55.803 -0.072 0.000 0.886 112 Q CB 0.279 29.035 28.738 0.031 0.000 1.227 112 Q HN 0.287 nan 8.270 nan 0.000 0.457 113 T N 4.032 118.446 114.554 -0.234 0.000 2.756 113 T HA 0.389 4.735 4.350 -0.005 0.000 0.290 113 T C -2.455 172.060 174.700 -0.309 0.000 0.985 113 T CA -1.428 60.522 62.100 -0.251 0.000 0.955 113 T CB 1.235 69.910 68.868 -0.321 0.000 0.930 113 T HN 0.510 nan 8.240 nan 0.000 0.451 114 P HA 0.309 nan 4.420 nan 0.000 0.271 114 P C -1.013 176.062 177.300 -0.376 0.000 1.218 114 P CA -0.627 62.303 63.100 -0.284 0.000 0.780 114 P CB 0.496 32.073 31.700 -0.204 0.000 0.901 115 L N 3.368 124.312 121.223 -0.465 0.000 2.365 115 L HA 0.399 4.736 4.340 -0.005 0.000 0.273 115 L C -0.363 176.163 176.870 -0.574 0.000 1.000 115 L CA -0.508 54.099 54.840 -0.388 0.000 0.819 115 L CB 1.164 43.071 42.059 -0.253 0.000 1.284 115 L HN 0.436 nan 8.230 nan 0.000 0.418 116 H N 3.841 122.867 119.070 -0.073 0.000 2.638 116 H HA 0.658 5.211 4.556 -0.005 0.000 0.317 116 H C -1.037 174.220 175.328 -0.119 0.000 1.006 116 H CA -0.380 55.623 56.048 -0.075 0.000 1.222 116 H CB 1.236 30.969 29.762 -0.049 0.000 1.419 116 H HN 0.286 nan 8.280 nan 0.000 0.489 117 L N 3.077 124.230 121.223 -0.117 0.000 2.345 117 L HA 0.233 4.570 4.340 -0.005 0.000 0.274 117 L C 1.075 177.878 176.870 -0.111 0.000 0.999 117 L CA -0.079 54.639 54.840 -0.202 0.000 0.849 117 L CB 1.733 43.481 42.059 -0.519 0.000 1.220 117 L HN 0.683 nan 8.230 nan 0.000 0.422 118 Q N 1.577 121.345 119.800 -0.053 0.000 2.172 118 Q HA 0.032 4.369 4.340 -0.005 0.000 0.200 118 Q C 0.021 176.003 176.000 -0.030 0.000 0.964 118 Q CA 0.829 56.616 55.803 -0.027 0.000 0.855 118 Q CB 0.267 28.992 28.738 -0.022 0.000 0.918 118 Q HN 0.447 nan 8.270 nan 0.000 0.444 119 V N 2.819 122.706 119.914 -0.044 0.000 2.294 119 V HA 0.236 4.352 4.120 -0.005 0.000 0.272 119 V C -2.371 173.699 176.094 -0.039 0.000 1.027 119 V CA -1.964 60.320 62.300 -0.027 0.000 0.823 119 V CB 0.697 32.505 31.823 -0.026 0.000 1.030 119 V HN -0.029 nan 8.190 nan 0.000 0.457 120 P HA 0.111 nan 4.420 nan 0.000 0.258 120 P C -2.328 175.040 177.300 0.112 0.000 1.187 120 P CA -0.513 62.621 63.100 0.057 0.000 0.767 120 P CB -0.086 31.713 31.700 0.166 0.000 0.770 121 P HA 0.022 nan 4.420 nan 0.000 0.268 121 P C 0.068 177.490 177.300 0.203 0.000 1.205 121 P CA 0.073 63.276 63.100 0.172 0.000 0.771 121 P CB 0.730 32.559 31.700 0.215 0.000 0.858 122 C N 1.441 120.822 119.300 0.136 0.000 2.590 122 C HA 0.155 4.612 4.460 -0.005 0.000 0.272 122 C C 1.058 176.089 174.990 0.068 0.000 1.338 122 C CA 0.600 59.683 59.018 0.108 0.000 1.746 122 C CB -0.742 27.052 27.740 0.090 0.000 2.020 122 C HN 0.602 nan 8.230 nan 0.000 0.531 123 Q N -0.890 118.953 119.800 0.072 0.000 2.456 123 Q HA 0.709 5.045 4.340 -0.005 0.000 0.283 123 Q C -1.457 174.586 176.000 0.071 0.000 1.084 123 Q CA -0.150 55.682 55.803 0.048 0.000 0.801 123 Q CB 2.690 31.471 28.738 0.072 0.000 1.434 123 Q HN 0.050 nan 8.270 nan 0.000 0.419 124 V N 0.568 120.511 119.914 0.048 0.000 2.686 124 V HA 0.797 4.914 4.120 -0.005 0.000 0.306 124 V C -0.358 175.793 176.094 0.095 0.000 1.065 124 V CA -0.755 61.611 62.300 0.110 0.000 0.894 124 V CB 2.080 33.944 31.823 0.068 0.000 1.004 124 V HN 0.812 nan 8.190 nan 0.000 0.424 125 G N 3.644 112.545 108.800 0.167 0.000 2.388 125 G HA2 0.732 4.688 3.960 -0.005 0.000 0.330 125 G HA3 0.732 4.688 3.960 -0.005 0.000 0.330 125 G C -1.295 173.579 174.900 -0.042 0.000 1.142 125 G CA -0.428 44.677 45.100 0.008 0.000 0.908 125 G HN 0.469 nan 8.290 nan 0.000 0.473 126 I N 1.357 121.593 120.570 -0.555 0.000 2.406 126 I HA 0.430 4.597 4.170 -0.005 0.000 0.290 126 I C -0.923 174.761 176.117 -0.721 0.000 0.999 126 I CA -0.802 60.021 61.300 -0.795 0.000 1.124 126 I CB 1.806 39.091 38.000 -1.191 0.000 1.289 126 I HN 0.376 nan 8.210 nan 0.000 0.441 127 F N 7.795 127.476 119.950 -0.448 0.000 2.507 127 F HA 0.766 5.290 4.527 -0.005 0.000 0.325 127 F C -1.431 174.236 175.800 -0.221 0.000 1.116 127 F CA -1.065 56.846 58.000 -0.149 0.000 0.930 127 F CB 1.524 40.637 39.000 0.189 0.000 1.146 127 F HN 0.328 nan 8.300 nan 0.000 0.447 128 L N 6.211 126.891 121.223 -0.905 0.000 2.362 128 L HA 0.543 4.880 4.340 -0.005 0.000 0.275 128 L C -1.654 174.691 176.870 -0.874 0.000 0.998 128 L CA -0.131 54.297 54.840 -0.688 0.000 0.820 128 L CB 1.559 43.369 42.059 -0.414 0.000 1.270 128 L HN 0.611 nan 8.230 nan 0.000 0.415 129 D N 2.824 122.901 120.400 -0.539 0.000 2.420 129 D HA 0.103 4.739 4.640 -0.005 0.000 0.255 129 D C 0.212 176.465 176.300 -0.077 0.000 1.185 129 D CA -0.245 53.545 54.000 -0.349 0.000 0.904 129 D CB 0.712 41.404 40.800 -0.180 0.000 1.102 129 D HN 0.578 nan 8.370 nan 0.000 0.534 130 Y N 3.280 123.482 120.300 -0.164 0.000 2.089 130 Y HA -0.194 4.355 4.550 -0.001 0.000 0.282 130 Y C 1.641 177.618 175.900 0.129 0.000 1.139 130 Y CA 1.955 60.030 58.100 -0.043 0.000 1.123 130 Y CB 0.368 38.777 38.460 -0.086 0.000 0.980 130 Y HN 0.383 nan 8.280 nan 0.000 0.493 131 E N -0.045 120.335 120.200 0.300 0.000 2.153 131 E HA -0.132 4.215 4.350 -0.005 0.000 0.194 131 E C 2.074 178.728 176.600 0.091 0.000 0.988 131 E CA 1.130 57.652 56.400 0.204 0.000 0.811 131 E CB -0.427 29.359 29.700 0.143 0.000 0.746 131 E HN 0.502 nan 8.360 nan 0.000 0.466 132 A N 0.283 123.138 122.820 0.057 0.000 2.209 132 A HA 0.206 4.522 4.320 -0.005 0.000 0.212 132 A C 1.696 179.260 177.584 -0.032 0.000 1.158 132 A CA 0.779 52.828 52.037 0.020 0.000 0.742 132 A CB -0.807 18.214 19.000 0.034 0.000 0.790 132 A HN 0.292 nan 8.150 nan 0.000 0.472 133 G N -1.253 107.512 108.800 -0.059 0.000 2.295 133 G HA2 -0.255 3.701 3.960 -0.005 0.000 0.287 133 G HA3 -0.255 3.701 3.960 -0.005 0.000 0.287 133 G C -0.074 174.652 174.900 -0.289 0.000 1.055 133 G CA 0.804 45.719 45.100 -0.308 0.000 0.922 133 G HN 0.467 nan 8.290 nan 0.000 0.503 134 M N -0.719 118.858 119.600 -0.037 0.000 2.393 134 M HA 0.597 5.074 4.480 -0.005 0.000 0.299 134 M C -0.544 175.770 176.300 0.024 0.000 1.103 134 M CA -0.952 54.347 55.300 -0.001 0.000 0.910 134 M CB 3.072 35.697 32.600 0.043 0.000 1.659 134 M HN 0.351 nan 8.290 nan 0.000 0.445 135 V N 2.737 122.701 119.914 0.083 0.000 2.525 135 V HA 0.741 4.858 4.120 -0.005 0.000 0.299 135 V C -1.094 175.057 176.094 0.095 0.000 1.034 135 V CA 0.054 62.372 62.300 0.030 0.000 0.863 135 V CB 1.907 33.722 31.823 -0.014 0.000 0.999 135 V HN 0.890 nan 8.190 nan 0.000 0.423 136 S N 6.067 121.727 115.700 -0.067 0.000 2.648 136 S HA 0.865 5.332 4.470 -0.005 0.000 0.305 136 S C -1.166 173.167 174.600 -0.444 0.000 1.094 136 S CA -0.373 57.779 58.200 -0.080 0.000 0.983 136 S CB 1.761 64.977 63.200 0.028 0.000 1.101 136 S HN 0.656 nan 8.310 nan 0.000 0.514 137 F N 0.942 120.780 119.950 -0.187 0.000 2.556 137 F HA 0.570 5.095 4.527 -0.004 0.000 0.314 137 F C -1.022 174.478 175.800 -0.499 0.000 1.106 137 F CA -0.679 57.245 58.000 -0.126 0.000 0.911 137 F CB 1.354 40.406 39.000 0.087 0.000 1.190 137 F HN 0.449 nan 8.300 nan 0.000 0.448 138 Y N 1.103 121.559 120.300 0.261 0.000 2.425 138 Y HA 0.320 4.867 4.550 -0.006 0.000 0.344 138 Y C -0.216 175.784 175.900 0.167 0.000 0.969 138 Y CA -1.258 56.951 58.100 0.181 0.000 1.052 138 Y CB 1.677 40.230 38.460 0.156 0.000 1.215 138 Y HN 0.459 nan 8.280 nan 0.000 0.451 139 N N 3.163 122.017 118.700 0.256 0.000 2.521 139 N HA 0.136 4.872 4.740 -0.005 0.000 0.236 139 N C 0.280 175.902 175.510 0.186 0.000 1.067 139 N CA 0.105 53.265 53.050 0.183 0.000 0.939 139 N CB 0.498 39.049 38.487 0.106 0.000 1.201 139 N HN 0.735 nan 8.380 nan 0.000 0.511 140 I N 2.046 122.727 120.570 0.186 0.000 2.394 140 I HA -0.202 3.965 4.170 -0.005 0.000 0.251 140 I C 1.966 178.167 176.117 0.140 0.000 1.136 140 I CA 1.157 62.557 61.300 0.167 0.000 1.425 140 I CB -0.258 37.834 38.000 0.154 0.000 1.079 140 I HN 0.506 nan 8.210 nan 0.000 0.425 141 T N -0.730 113.894 114.554 0.117 0.000 2.803 141 T HA -0.205 4.141 4.350 -0.005 0.000 0.269 141 T C 1.006 175.744 174.700 0.063 0.000 1.052 141 T CA 1.417 63.571 62.100 0.090 0.000 1.136 141 T CB -0.293 68.621 68.868 0.077 0.000 0.864 141 T HN 0.204 nan 8.240 nan 0.000 0.467 142 D N -0.061 120.378 120.400 0.064 0.000 2.590 142 D HA 0.173 4.809 4.640 -0.005 0.000 0.280 142 D C 0.109 176.475 176.300 0.109 0.000 1.197 142 D CA -0.651 53.352 54.000 0.005 0.000 0.967 142 D CB -0.915 39.887 40.800 0.003 0.000 0.987 142 D HN 0.461 nan 8.370 nan 0.000 0.508 143 H N 1.053 120.153 119.070 0.050 0.000 3.183 143 H HA -0.292 4.261 4.556 -0.006 0.000 0.281 143 H C 1.135 176.494 175.328 0.051 0.000 1.060 143 H CA 0.624 56.697 56.048 0.041 0.000 1.198 143 H CB -0.592 29.186 29.762 0.028 0.000 1.314 143 H HN 0.601 nan 8.280 nan 0.000 0.330 144 G N -0.052 108.872 108.800 0.206 0.000 2.134 144 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.209 144 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.209 144 G C 0.331 175.398 174.900 0.277 0.000 0.993 144 G CA 0.369 45.586 45.100 0.195 0.000 0.669 144 G HN 0.906 nan 8.290 nan 0.000 0.519 145 S N -0.452 115.377 115.700 0.215 0.000 2.573 145 S HA 0.533 5.000 4.470 -0.005 0.000 0.277 145 S C 0.519 175.237 174.600 0.196 0.000 1.346 145 S CA -0.157 58.152 58.200 0.181 0.000 1.034 145 S CB 2.096 65.357 63.200 0.100 0.000 0.879 145 S HN 1.438 nan 8.310 nan 0.000 0.528 146 L N 2.132 123.427 121.223 0.119 0.000 2.397 146 L HA 0.417 4.753 4.340 -0.005 0.000 0.271 146 L C 0.560 177.397 176.870 -0.055 0.000 1.148 146 L CA 0.184 54.973 54.840 -0.085 0.000 0.825 146 L CB 0.160 42.158 42.059 -0.103 0.000 1.117 146 L HN 0.870 nan 8.230 nan 0.000 0.456 147 I N 3.695 124.224 120.570 -0.070 0.000 3.039 147 I HA 0.168 4.335 4.170 -0.005 0.000 0.270 147 I C -0.707 175.471 176.117 0.102 0.000 1.150 147 I CA -0.033 61.285 61.300 0.030 0.000 1.448 147 I CB 0.313 38.363 38.000 0.082 0.000 1.197 147 I HN 0.577 nan 8.210 nan 0.000 0.450 148 Y N -0.233 120.039 120.300 -0.047 0.000 2.522 148 Y HA 0.368 4.915 4.550 -0.006 0.000 0.326 148 Y C -1.214 174.722 175.900 0.061 0.000 1.198 148 Y CA -0.940 57.132 58.100 -0.048 0.000 1.112 148 Y CB 1.545 39.929 38.460 -0.127 0.000 1.342 148 Y HN -0.228 nan 8.280 nan 0.000 0.460 149 S N 5.708 120.977 115.700 -0.718 0.000 2.647 149 S HA 0.652 5.119 4.470 -0.005 0.000 0.300 149 S C -1.494 172.811 174.600 -0.492 0.000 1.129 149 S CA -0.425 57.572 58.200 -0.338 0.000 1.029 149 S CB 0.194 63.240 63.200 -0.257 0.000 1.007 149 S HN 0.434 nan 8.310 nan 0.000 0.484 150 F N 3.323 123.322 119.950 0.082 0.000 2.399 150 F HA 0.505 5.030 4.527 -0.004 0.000 0.342 150 F C 1.224 177.034 175.800 0.016 0.000 1.106 150 F CA 0.043 58.141 58.000 0.163 0.000 1.196 150 F CB 1.344 40.587 39.000 0.406 0.000 1.163 150 F HN 0.585 nan 8.300 nan 0.000 0.547 151 S N -0.285 115.506 115.700 0.152 0.000 2.697 151 S HA 0.562 5.029 4.470 -0.005 0.000 0.289 151 S C -1.041 173.556 174.600 -0.005 0.000 1.149 151 S CA -1.379 56.833 58.200 0.021 0.000 0.850 151 S CB 1.550 64.740 63.200 -0.016 0.000 1.151 151 S HN 0.597 nan 8.310 nan 0.000 0.491 152 E N -1.424 118.727 120.200 -0.081 0.000 2.202 152 E HA -0.205 4.141 4.350 -0.005 0.000 0.169 152 E C 0.015 176.510 176.600 -0.175 0.000 1.536 152 E CA 0.619 56.950 56.400 -0.116 0.000 0.664 152 E CB -2.875 26.797 29.700 -0.045 0.000 1.064 152 E HN 0.611 nan 8.360 nan 0.000 0.327 153 C N -0.035 118.992 119.300 -0.456 0.000 2.696 153 C HA 0.595 5.051 4.460 -0.005 0.000 0.264 153 C C 2.090 176.634 174.990 -0.744 0.000 1.288 153 C CA 0.273 58.876 59.018 -0.691 0.000 1.717 153 C CB -1.322 25.529 27.740 -1.482 0.000 1.893 153 C HN 1.080 nan 8.230 nan 0.000 0.577 154 A N 0.171 122.643 122.820 -0.581 0.000 2.574 154 A HA -0.253 4.063 4.320 -0.005 0.000 0.314 154 A C 0.535 177.888 177.584 -0.385 0.000 1.995 154 A CA 0.998 52.842 52.037 -0.322 0.000 1.012 154 A CB -2.232 16.695 19.000 -0.121 0.000 1.432 154 A HN 0.978 nan 8.150 nan 0.000 0.667 155 F N -1.138 118.690 119.950 -0.204 0.000 2.152 155 F HA -0.150 4.377 4.527 -0.001 0.000 0.503 155 F C 1.236 177.001 175.800 -0.058 0.000 1.268 155 F CA 0.989 58.789 58.000 -0.333 0.000 1.619 155 F CB -1.423 36.980 39.000 -0.995 0.000 2.580 155 F HN 1.366 nan 8.300 nan 0.000 0.727 156 T N 0.056 114.767 114.554 0.261 0.000 3.071 156 T HA 0.438 4.785 4.350 -0.005 0.000 0.239 156 T C 1.138 176.012 174.700 0.290 0.000 0.997 156 T CA 0.583 62.830 62.100 0.245 0.000 1.134 156 T CB 0.481 69.445 68.868 0.159 0.000 0.928 156 T HN 0.799 nan 8.240 nan 0.000 0.453 157 G N 2.322 111.276 108.800 0.257 0.000 2.795 157 G HA2 0.646 4.603 3.960 -0.005 0.000 0.267 157 G HA3 0.646 4.603 3.960 -0.005 0.000 0.267 157 G C -2.729 172.284 174.900 0.189 0.000 1.362 157 G CA -1.820 43.405 45.100 0.207 0.000 1.048 157 G HN 0.257 nan 8.290 nan 0.000 0.547 158 P HA 0.233 nan 4.420 nan 0.000 0.268 158 P C -0.793 176.458 177.300 -0.082 0.000 1.205 158 P CA 0.307 63.320 63.100 -0.145 0.000 0.771 158 P CB 0.962 32.614 31.700 -0.080 0.000 0.858 159 L N 3.156 124.305 121.223 -0.123 0.000 2.370 159 L HA 0.609 4.946 4.340 -0.005 0.000 0.266 159 L C 0.490 177.280 176.870 -0.133 0.000 1.002 159 L CA -0.956 53.852 54.840 -0.053 0.000 0.818 159 L CB 2.125 44.158 42.059 -0.043 0.000 1.325 159 L HN 0.216 nan 8.230 nan 0.000 0.418 160 R N 1.527 121.972 120.500 -0.091 0.000 2.686 160 R HA 0.506 4.843 4.340 -0.005 0.000 0.286 160 R C -2.773 173.552 176.300 0.042 0.000 0.969 160 R CA -2.271 53.708 56.100 -0.202 0.000 0.898 160 R CB 1.969 32.154 30.300 -0.192 0.000 1.183 160 R HN 0.237 nan 8.270 nan 0.000 0.456 161 P HA 0.116 nan 4.420 nan 0.000 0.271 161 P C -0.786 176.452 177.300 -0.104 0.000 1.216 161 P CA -0.051 63.057 63.100 0.014 0.000 0.771 161 P CB 0.360 31.896 31.700 -0.274 0.000 0.864 162 F N 4.493 124.207 119.950 -0.393 0.000 2.480 162 F HA 0.679 5.202 4.527 -0.007 0.000 0.329 162 F C -1.265 174.141 175.800 -0.656 0.000 1.091 162 F CA -0.704 57.134 58.000 -0.269 0.000 0.972 162 F CB 1.017 40.070 39.000 0.088 0.000 1.150 162 F HN 0.167 nan 8.300 nan 0.000 0.467 163 F N 2.638 122.169 119.950 -0.699 0.000 2.619 163 F HA 0.558 5.080 4.527 -0.008 0.000 0.308 163 F C -0.456 174.954 175.800 -0.649 0.000 1.097 163 F CA -0.995 56.743 58.000 -0.436 0.000 0.953 163 F CB 2.052 40.965 39.000 -0.145 0.000 1.287 163 F HN 0.391 nan 8.300 nan 0.000 0.446 164 S N 2.294 117.939 115.700 -0.091 0.000 2.649 164 S HA 0.403 4.870 4.470 -0.005 0.000 0.274 164 S C -2.430 172.235 174.600 0.109 0.000 1.176 164 S CA -1.233 56.923 58.200 -0.073 0.000 0.988 164 S CB 1.770 64.878 63.200 -0.154 0.000 1.071 164 S HN 0.386 nan 8.310 nan 0.000 0.478 165 P HA 0.183 nan 4.420 nan 0.000 0.239 165 P C 0.922 178.311 177.300 0.149 0.000 1.184 165 P CA 1.076 64.253 63.100 0.128 0.000 0.760 165 P CB -0.661 31.076 31.700 0.063 0.000 0.884 166 G N 0.052 108.906 108.800 0.090 0.000 2.860 166 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.553 166 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.553 166 G C -0.658 174.237 174.900 -0.008 0.000 1.439 166 G CA -0.818 44.327 45.100 0.075 0.000 0.879 166 G HN 0.084 nan 8.290 nan 0.000 0.545 167 F N -0.078 119.869 119.950 -0.006 0.000 2.403 167 F HA 0.474 4.998 4.527 -0.004 0.000 0.320 167 F C 1.363 177.163 175.800 0.000 0.000 1.176 167 F CA 0.215 58.201 58.000 -0.024 0.000 1.206 167 F CB 1.109 40.081 39.000 -0.047 0.000 1.235 167 F HN 0.449 nan 8.300 nan 0.000 0.565 168 N N 0.840 119.644 118.700 0.173 0.000 2.538 168 N HA 0.056 4.793 4.740 -0.005 0.000 0.291 168 N C -1.278 174.284 175.510 0.088 0.000 1.323 168 N CA -0.177 52.934 53.050 0.102 0.000 0.934 168 N CB -0.423 38.099 38.487 0.060 0.000 1.255 168 N HN 0.366 nan 8.380 nan 0.000 0.509 169 D N 0.057 120.520 120.400 0.104 0.000 2.487 169 D HA 0.166 4.802 4.640 -0.005 0.000 0.243 169 D C 1.201 177.526 176.300 0.042 0.000 1.154 169 D CA 1.212 55.247 54.000 0.059 0.000 0.876 169 D CB 0.829 41.661 40.800 0.054 0.000 1.161 169 D HN 0.545 nan 8.370 nan 0.000 0.478 170 G N 1.972 110.787 108.800 0.025 0.000 2.194 170 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.236 170 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.236 170 G C 1.068 175.981 174.900 0.021 0.000 0.987 170 G CA 0.177 45.286 45.100 0.016 0.000 0.635 170 G HN 1.192 nan 8.290 nan 0.000 0.520 171 G N -0.420 108.398 108.800 0.030 0.000 2.168 171 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.263 171 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.263 171 G C 0.557 175.479 174.900 0.036 0.000 0.977 171 G CA 1.469 46.588 45.100 0.032 0.000 0.659 171 G HN 1.115 nan 8.290 nan 0.000 0.533 172 K N -0.386 120.038 120.400 0.040 0.000 2.792 172 K HA 0.218 4.534 4.320 -0.005 0.000 0.207 172 K C 0.431 177.066 176.600 0.058 0.000 1.103 172 K CA -0.308 56.005 56.287 0.044 0.000 1.048 172 K CB 0.363 32.884 32.500 0.035 0.000 0.777 172 K HN 0.146 nan 8.250 nan 0.000 0.468 173 N N 1.060 119.800 118.700 0.066 0.000 2.416 173 N HA -0.021 4.716 4.740 -0.005 0.000 0.267 173 N C 0.694 176.253 175.510 0.081 0.000 1.294 173 N CA 0.136 53.239 53.050 0.087 0.000 0.891 173 N CB 0.618 39.165 38.487 0.099 0.000 1.238 173 N HN 0.098 nan 8.380 nan 0.000 0.508 174 T N -3.198 111.396 114.554 0.067 0.000 3.129 174 T HA 0.398 4.745 4.350 -0.005 0.000 0.251 174 T C 0.892 175.627 174.700 0.059 0.000 1.117 174 T CA -0.180 61.956 62.100 0.060 0.000 1.034 174 T CB 0.060 68.959 68.868 0.052 0.000 0.968 174 T HN 0.174 nan 8.240 nan 0.000 0.526 175 A N 2.976 125.837 122.820 0.068 0.000 2.366 175 A HA 0.619 4.935 4.320 -0.005 0.000 0.250 175 A C -2.202 175.417 177.584 0.058 0.000 1.099 175 A CA -1.310 50.764 52.037 0.061 0.000 0.794 175 A CB 0.040 19.081 19.000 0.070 0.000 1.056 175 A HN 0.417 nan 8.150 nan 0.000 0.499 176 P HA 0.514 nan 4.420 nan 0.000 0.289 176 P C -1.011 176.301 177.300 0.019 0.000 1.302 176 P CA -0.661 62.457 63.100 0.029 0.000 0.923 176 P CB 0.968 32.674 31.700 0.010 0.000 1.238 177 L N 0.754 121.982 121.223 0.008 0.000 2.426 177 L HA 0.346 4.682 4.340 -0.005 0.000 0.271 177 L C 0.526 177.371 176.870 -0.042 0.000 1.169 177 L CA 0.464 55.294 54.840 -0.018 0.000 0.836 177 L CB -0.048 42.013 42.059 0.004 0.000 1.112 177 L HN 0.334 nan 8.230 nan 0.000 0.465 178 T N 3.678 118.211 114.554 -0.036 0.000 2.881 178 T HA 0.439 4.786 4.350 -0.005 0.000 0.291 178 T C -0.151 174.533 174.700 -0.026 0.000 0.990 178 T CA -0.599 61.477 62.100 -0.040 0.000 0.976 178 T CB 1.351 70.211 68.868 -0.013 0.000 0.970 178 T HN 0.287 nan 8.240 nan 0.000 0.438 179 L N 2.558 123.747 121.223 -0.057 0.000 2.410 179 L HA 0.257 4.593 4.340 -0.005 0.000 0.273 179 L C 0.416 177.294 176.870 0.013 0.000 1.144 179 L CA -0.513 54.315 54.840 -0.019 0.000 0.863 179 L CB 0.213 42.202 42.059 -0.116 0.000 1.140 179 L HN 0.702 nan 8.230 nan 0.000 0.463 180 C N 4.864 124.201 119.300 0.061 0.000 2.539 180 C HA 0.208 4.665 4.460 -0.005 0.000 0.392 180 C C -0.521 174.524 174.990 0.092 0.000 1.269 180 C CA -0.800 58.262 59.018 0.072 0.000 2.250 180 C CB 0.642 28.434 27.740 0.088 0.000 2.584 180 C HN 0.680 nan 8.230 nan 0.000 0.589 181 P HA -0.009 nan 4.420 nan 0.000 0.220 181 P C 0.349 177.736 177.300 0.144 0.000 1.148 181 P CA 0.688 63.859 63.100 0.119 0.000 0.803 181 P CB -0.063 31.693 31.700 0.093 0.000 0.782 182 L N 0.000 121.306 121.223 0.139 0.000 2.949 182 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 182 L CA 0.000 54.938 54.840 0.162 0.000 0.813 182 L CB 0.000 42.188 42.059 0.215 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502