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 1upt_1_G DATA FIRST_RESID 11 DATA SEQUENCE GSHXTREXRI LILGLDGAGK TTILYRLQVG EVVTTIPTIG FNVETVTYKN DATA SEQUENCE LKFQVWDLGG LTSIRPYWRC YYSNTDAVIY VVDSCDRDRI GISKSELVAX DATA SEQUENCE LEEEELRKAI LVVFANKQDX EQAXTSSEXA NSLGLPALKD RKWQIFKTSA DATA SEQUENCE TKGTGLDEAX EWLVETLKSR 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.851 174.900 -0.082 0.000 0.946 11 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 12 S N -0.011 115.589 115.700 -0.166 0.000 2.402 12 S HA 0.076 4.546 4.470 0.000 0.000 0.229 12 S C 1.029 175.591 174.600 -0.063 0.000 1.021 12 S CA 0.851 58.953 58.200 -0.163 0.000 0.974 12 S CB -0.330 62.709 63.200 -0.269 0.000 0.800 12 S HN 0.505 nan 8.310 nan 0.000 0.484 16 R N 1.809 122.288 120.500 -0.035 0.000 2.640 16 R HA 0.262 4.602 4.340 0.000 0.000 0.270 16 R C 0.246 176.504 176.300 -0.071 0.000 1.024 16 R CA 0.419 56.494 56.100 -0.041 0.000 1.085 16 R CB 0.414 30.686 30.300 -0.046 0.000 0.963 16 R HN 0.856 nan 8.270 nan 0.000 0.426 20 I N 5.352 126.051 120.570 0.214 0.000 2.509 20 I HA 0.440 4.610 4.170 0.000 0.000 0.293 20 I C -0.512 175.667 176.117 0.103 0.000 1.020 20 I CA -0.945 60.410 61.300 0.092 0.000 1.088 20 I CB 2.072 40.062 38.000 -0.016 0.000 1.267 20 I HN 0.370 nan 8.210 nan 0.000 0.430 21 L N 6.506 127.734 121.223 0.009 0.000 2.329 21 L HA 0.586 4.926 4.340 0.000 0.000 0.279 21 L C -0.627 176.174 176.870 -0.115 0.000 1.014 21 L CA -0.697 54.130 54.840 -0.022 0.000 0.814 21 L CB 1.897 43.916 42.059 -0.066 0.000 1.257 21 L HN 0.430 nan 8.230 nan 0.000 0.424 22 I N 4.557 125.044 120.570 -0.138 0.000 2.330 22 I HA 0.431 4.602 4.170 0.000 0.000 0.289 22 I C -0.317 175.630 176.117 -0.283 0.000 1.001 22 I CA -0.211 60.966 61.300 -0.206 0.000 1.193 22 I CB 1.189 39.082 38.000 -0.178 0.000 1.345 22 I HN 0.405 nan 8.210 nan 0.000 0.461 23 L N 5.104 126.126 121.223 -0.335 0.000 2.257 23 L HA 0.989 5.329 4.340 0.000 0.000 0.257 23 L C 0.164 176.761 176.870 -0.456 0.000 1.033 23 L CA -0.799 53.698 54.840 -0.571 0.000 0.835 23 L CB 2.273 43.921 42.059 -0.686 0.000 1.398 23 L HN 0.763 nan 8.230 nan 0.000 0.429 24 G N 0.144 108.691 108.800 -0.422 0.000 2.326 24 G HA2 0.129 4.089 3.960 0.000 0.000 0.413 24 G HA3 0.129 4.089 3.960 0.000 0.000 0.413 24 G C -1.480 173.505 174.900 0.142 0.000 1.444 24 G CA -1.116 43.798 45.100 -0.309 0.000 1.002 24 G HN 0.429 nan 8.290 nan 0.000 0.649 25 L N 1.138 122.409 121.223 0.080 0.000 2.476 25 L HA 0.268 4.608 4.340 0.000 0.000 0.264 25 L C 1.065 177.990 176.870 0.091 0.000 1.224 25 L CA -0.684 54.235 54.840 0.131 0.000 0.821 25 L CB 0.295 42.392 42.059 0.062 0.000 1.101 25 L HN 0.813 nan 8.230 nan 0.000 0.488 26 D N 0.836 121.291 120.400 0.091 0.000 2.472 26 D HA 0.009 4.649 4.640 0.000 0.000 0.237 26 D C 0.951 177.275 176.300 0.040 0.000 1.141 26 D CA 0.541 54.582 54.000 0.068 0.000 0.875 26 D CB 1.012 41.846 40.800 0.057 0.000 1.192 26 D HN 0.791 nan 8.370 nan 0.000 0.450 27 G N 1.367 110.188 108.800 0.036 0.000 2.205 27 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 27 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 27 G C 1.051 175.961 174.900 0.016 0.000 0.980 27 G CA 0.792 45.907 45.100 0.025 0.000 0.632 27 G HN 0.968 nan 8.290 nan 0.000 0.533 28 A N -0.222 122.603 122.820 0.007 0.000 2.015 28 A HA 0.479 4.799 4.320 0.000 0.000 0.219 28 A C 2.657 180.245 177.584 0.005 0.000 1.163 28 A CA 2.490 54.521 52.037 -0.010 0.000 0.646 28 A CB -0.428 18.541 19.000 -0.053 0.000 0.806 28 A HN 2.526 nan 8.150 nan 0.000 0.448 29 G N -1.457 107.352 108.800 0.016 0.000 2.151 29 G HA2 -0.165 3.795 3.960 0.000 0.000 0.140 29 G HA3 -0.165 3.795 3.960 0.000 0.000 0.140 29 G C 0.738 175.658 174.900 0.034 0.000 1.020 29 G CA 0.485 45.604 45.100 0.032 0.000 0.688 29 G HN 0.427 nan 8.290 nan 0.000 0.500 30 K N -0.129 120.277 120.400 0.010 0.000 2.009 30 K HA -0.079 4.241 4.320 0.000 0.000 0.210 30 K C 2.518 179.121 176.600 0.005 0.000 1.049 30 K CA 1.972 58.249 56.287 -0.017 0.000 0.929 30 K CB -0.308 32.166 32.500 -0.044 0.000 0.714 30 K HN 0.312 nan 8.250 nan 0.000 0.440 31 T N 0.753 115.334 114.554 0.045 0.000 2.821 31 T HA -0.095 4.255 4.350 0.000 0.000 0.267 31 T C 1.937 176.730 174.700 0.155 0.000 1.046 31 T CA 1.651 63.812 62.100 0.100 0.000 1.139 31 T CB -0.347 68.606 68.868 0.142 0.000 0.871 31 T HN 0.275 nan 8.240 nan 0.000 0.454 32 T N 2.147 116.771 114.554 0.116 0.000 2.788 32 T HA 0.013 4.363 4.350 0.000 0.000 0.268 32 T C 1.947 176.705 174.700 0.097 0.000 1.044 32 T CA 0.913 63.082 62.100 0.115 0.000 1.139 32 T CB -0.383 68.530 68.868 0.076 0.000 0.867 32 T HN 0.322 nan 8.240 nan 0.000 0.454 33 I N 0.515 121.127 120.570 0.070 0.000 2.315 33 I HA -0.094 4.076 4.170 0.000 0.000 0.248 33 I C 2.238 178.361 176.117 0.009 0.000 1.117 33 I CA 0.633 61.975 61.300 0.070 0.000 1.404 33 I CB -0.284 37.786 38.000 0.117 0.000 1.071 33 I HN 0.162 nan 8.210 nan 0.000 0.419 34 L N 0.215 121.396 121.223 -0.069 0.000 2.017 34 L HA -0.238 4.102 4.340 0.000 0.000 0.208 34 L C 2.192 178.888 176.870 -0.290 0.000 1.073 34 L CA 2.109 56.808 54.840 -0.234 0.000 0.745 34 L CB -0.866 40.962 42.059 -0.386 0.000 0.894 34 L HN 0.165 nan 8.230 nan 0.000 0.432 35 Y N -0.590 119.720 120.300 0.016 0.000 2.516 35 Y HA 0.030 4.580 4.550 0.000 0.000 0.291 35 Y C 2.593 178.507 175.900 0.024 0.000 1.131 35 Y CA 0.532 58.642 58.100 0.017 0.000 1.281 35 Y CB -0.313 38.154 38.460 0.011 0.000 1.013 35 Y HN 0.124 nan 8.280 nan 0.000 0.554 36 R N -0.046 120.523 120.500 0.115 0.000 2.090 36 R HA -0.069 4.271 4.340 0.000 0.000 0.228 36 R C 1.967 178.307 176.300 0.066 0.000 1.110 36 R CA 1.001 57.150 56.100 0.083 0.000 0.973 36 R CB -0.585 29.752 30.300 0.061 0.000 0.869 36 R HN 0.404 nan 8.270 nan 0.000 0.440 37 L N 0.241 121.484 121.223 0.034 0.000 2.156 37 L HA -0.134 4.206 4.340 0.000 0.000 0.208 37 L C 2.719 179.628 176.870 0.066 0.000 1.095 37 L CA 1.141 56.001 54.840 0.033 0.000 0.770 37 L CB -0.320 41.717 42.059 -0.035 0.000 0.914 37 L HN 0.255 nan 8.230 nan 0.000 0.439 38 Q N -0.343 119.483 119.800 0.043 0.000 2.084 38 Q HA -0.075 4.266 4.340 0.000 0.000 0.194 38 Q C 1.811 177.871 176.000 0.100 0.000 0.969 38 Q CA 1.211 57.053 55.803 0.065 0.000 0.829 38 Q CB 0.442 29.204 28.738 0.039 0.000 0.904 38 Q HN 0.285 nan 8.270 nan 0.000 0.464 39 V N -0.685 119.303 119.914 0.124 0.000 3.528 39 V HA 0.215 4.335 4.120 0.000 0.000 0.294 39 V C 0.916 177.062 176.094 0.086 0.000 1.404 39 V CA 0.856 63.222 62.300 0.111 0.000 1.065 39 V CB 0.856 32.763 31.823 0.139 0.000 0.904 39 V HN 0.703 nan 8.190 nan 0.000 0.435 40 G N 0.720 109.573 108.800 0.087 0.000 2.176 40 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 40 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 40 G C 0.057 174.993 174.900 0.060 0.000 0.979 40 G CA 0.473 45.615 45.100 0.071 0.000 0.641 40 G HN 0.527 nan 8.290 nan 0.000 0.530 41 E N -1.379 118.862 120.200 0.068 0.000 2.449 41 E HA 0.508 4.858 4.350 0.000 0.000 0.278 41 E C -0.487 176.149 176.600 0.061 0.000 0.992 41 E CA -1.019 55.413 56.400 0.053 0.000 0.807 41 E CB 2.375 32.097 29.700 0.038 0.000 1.350 41 E HN 0.105 nan 8.360 nan 0.000 0.462 42 V N 1.900 121.840 119.914 0.043 0.000 2.655 42 V HA 0.132 4.252 4.120 0.000 0.000 0.300 42 V C 0.188 176.298 176.094 0.026 0.000 1.044 42 V CA 0.102 62.427 62.300 0.041 0.000 1.095 42 V CB 0.643 32.483 31.823 0.027 0.000 0.952 42 V HN 0.449 nan 8.190 nan 0.000 0.485 43 V N 2.002 121.930 119.914 0.023 0.000 3.001 43 V HA 0.664 4.784 4.120 0.000 0.000 0.314 43 V C -0.085 175.992 176.094 -0.029 0.000 1.099 43 V CA -0.677 61.606 62.300 -0.029 0.000 0.989 43 V CB 1.854 33.611 31.823 -0.110 0.000 1.040 43 V HN 0.731 nan 8.190 nan 0.000 0.434 44 T N 2.288 116.812 114.554 -0.050 0.000 2.918 44 T HA 0.579 4.929 4.350 0.000 0.000 0.302 44 T C 0.118 174.792 174.700 -0.042 0.000 1.045 44 T CA 0.778 62.857 62.100 -0.036 0.000 1.114 44 T CB 0.317 69.163 68.868 -0.037 0.000 0.965 44 T HN 1.589 nan 8.240 nan 0.000 0.540 45 T N 1.847 116.393 114.554 -0.014 0.000 2.865 45 T HA 0.733 5.083 4.350 0.000 0.000 0.294 45 T C -0.548 174.155 174.700 0.005 0.000 1.119 45 T CA -0.982 61.119 62.100 0.000 0.000 1.007 45 T CB 1.110 70.000 68.868 0.037 0.000 1.225 45 T HN 0.782 nan 8.240 nan 0.000 0.515 46 I N -2.062 118.515 120.570 0.012 0.000 2.934 46 I HA 0.757 4.927 4.170 0.000 0.000 0.306 46 I C -2.941 173.194 176.117 0.030 0.000 1.110 46 I CA -3.123 58.186 61.300 0.015 0.000 1.019 46 I CB 1.467 39.471 38.000 0.006 0.000 1.227 46 I HN 0.368 nan 8.210 nan 0.000 0.434 47 P HA 0.047 nan 4.420 nan 0.000 0.260 47 P C -0.612 176.718 177.300 0.050 0.000 1.172 47 P CA 0.260 63.386 63.100 0.043 0.000 0.760 47 P CB 0.133 31.856 31.700 0.038 0.000 0.773 48 T N 5.261 119.856 114.554 0.068 0.000 2.776 48 T HA 0.194 4.544 4.350 0.000 0.000 0.292 48 T C 0.652 175.409 174.700 0.095 0.000 0.921 48 T CA -0.134 62.012 62.100 0.077 0.000 1.038 48 T CB -0.285 68.641 68.868 0.097 0.000 0.910 48 T HN 0.162 nan 8.240 nan 0.000 0.536 49 I N 4.371 124.987 120.570 0.076 0.000 2.234 49 I HA 0.456 4.626 4.170 0.000 0.000 0.287 49 I C 1.178 177.360 176.117 0.109 0.000 1.131 49 I CA 0.095 61.453 61.300 0.096 0.000 1.335 49 I CB -0.986 37.057 38.000 0.071 0.000 1.511 49 I HN 0.877 nan 8.210 nan 0.000 0.588 50 G N 4.719 113.619 108.800 0.166 0.000 2.384 50 G HA2 0.144 4.104 3.960 0.000 0.000 0.113 50 G HA3 0.144 4.104 3.960 0.000 0.000 0.113 50 G C -1.160 173.915 174.900 0.291 0.000 1.224 50 G CA -0.267 44.950 45.100 0.195 0.000 1.126 50 G HN 0.324 nan 8.290 nan 0.000 0.461 51 F N -0.332 119.700 119.950 0.136 0.000 2.713 51 F HA 0.809 5.337 4.527 0.000 0.000 0.311 51 F C -1.336 174.515 175.800 0.085 0.000 1.141 51 F CA -1.509 56.554 58.000 0.104 0.000 0.939 51 F CB 0.981 40.063 39.000 0.137 0.000 1.325 51 F HN 0.518 nan 8.300 nan 0.000 0.453 52 N N 0.303 119.159 118.700 0.260 0.000 2.269 52 N HA 0.708 5.448 4.740 0.000 0.000 0.304 52 N C -1.982 173.615 175.510 0.144 0.000 1.072 52 N CA -1.082 52.058 53.050 0.149 0.000 0.802 52 N CB 2.807 41.364 38.487 0.116 0.000 1.348 52 N HN 0.685 nan 8.380 nan 0.000 0.484 53 V N 1.182 121.087 119.914 -0.016 0.000 2.686 53 V HA 0.529 4.649 4.120 0.000 0.000 0.306 53 V C -1.452 174.493 176.094 -0.248 0.000 1.065 53 V CA -0.264 61.824 62.300 -0.354 0.000 0.894 53 V CB 1.596 32.865 31.823 -0.923 0.000 1.004 53 V HN 0.619 nan 8.190 nan 0.000 0.424 54 E N 2.877 122.927 120.200 -0.249 0.000 2.408 54 E HA 0.471 4.821 4.350 0.000 0.000 0.275 54 E C -0.963 175.577 176.600 -0.100 0.000 0.935 54 E CA -0.636 55.679 56.400 -0.142 0.000 0.775 54 E CB 2.360 31.974 29.700 -0.142 0.000 1.277 54 E HN 0.638 nan 8.360 nan 0.000 0.455 55 T N 0.681 115.213 114.554 -0.036 0.000 2.889 55 T HA 0.490 4.841 4.350 0.000 0.000 0.291 55 T C -0.239 174.491 174.700 0.051 0.000 0.995 55 T CA -0.389 61.721 62.100 0.016 0.000 1.092 55 T CB 0.802 69.681 68.868 0.019 0.000 0.954 55 T HN 0.109 nan 8.240 nan 0.000 0.506 56 V N 2.721 122.705 119.914 0.117 0.000 2.733 56 V HA 0.447 4.568 4.120 0.000 0.000 0.306 56 V C -0.187 176.062 176.094 0.258 0.000 1.084 56 V CA -0.791 61.610 62.300 0.168 0.000 0.905 56 V CB 2.546 34.465 31.823 0.161 0.000 1.010 56 V HN 0.958 nan 8.190 nan 0.000 0.424 57 T N 4.431 119.114 114.554 0.215 0.000 2.797 57 T HA 0.596 4.946 4.350 0.000 0.000 0.279 57 T C -1.493 173.390 174.700 0.304 0.000 0.991 57 T CA -0.252 61.975 62.100 0.212 0.000 0.979 57 T CB 0.852 69.771 68.868 0.086 0.000 0.943 57 T HN 0.538 nan 8.240 nan 0.000 0.444 58 Y N 3.452 123.896 120.300 0.239 0.000 2.322 58 Y HA 0.288 4.838 4.550 0.000 0.000 0.324 58 Y C 0.024 176.019 175.900 0.158 0.000 1.027 58 Y CA -0.945 57.276 58.100 0.202 0.000 1.179 58 Y CB 0.750 39.355 38.460 0.241 0.000 1.136 58 Y HN 0.540 nan 8.280 nan 0.000 0.449 59 K N 4.145 124.457 120.400 -0.146 0.000 3.096 59 K HA -0.320 4.000 4.320 0.000 0.000 0.266 59 K C 0.011 176.607 176.600 -0.006 0.000 1.043 59 K CA 1.315 57.556 56.287 -0.076 0.000 0.758 59 K CB -2.024 30.473 32.500 -0.006 0.000 1.260 59 K HN 1.071 nan 8.250 nan 0.000 0.481 60 N N -1.574 117.119 118.700 -0.013 0.000 2.778 60 N HA -0.235 4.505 4.740 0.000 0.000 0.249 60 N C -0.059 175.420 175.510 -0.050 0.000 1.069 60 N CA 1.158 54.194 53.050 -0.024 0.000 0.831 60 N CB -0.734 37.735 38.487 -0.030 0.000 1.142 60 N HN 0.496 nan 8.380 nan 0.000 0.573 61 L N 0.823 122.015 121.223 -0.051 0.000 2.264 61 L HA 0.297 4.637 4.340 0.000 0.000 0.289 61 L C 0.312 176.914 176.870 -0.445 0.000 1.044 61 L CA -0.525 54.174 54.840 -0.234 0.000 0.807 61 L CB 0.967 42.919 42.059 -0.179 0.000 1.192 61 L HN 0.108 nan 8.230 nan 0.000 0.425 62 K N 4.202 124.319 120.400 -0.471 0.000 2.172 62 K HA 0.494 4.814 4.320 0.000 0.000 0.276 62 K C -1.543 174.702 176.600 -0.591 0.000 1.013 62 K CA -0.341 55.735 56.287 -0.352 0.000 0.913 62 K CB 0.905 33.311 32.500 -0.156 0.000 1.055 62 K HN 0.290 nan 8.250 nan 0.000 0.461 63 F N 1.700 121.675 119.950 0.040 0.000 2.556 63 F HA 0.240 4.767 4.527 0.000 0.000 0.314 63 F C -0.041 175.774 175.800 0.024 0.000 1.106 63 F CA -0.783 57.239 58.000 0.038 0.000 0.911 63 F CB 2.048 41.067 39.000 0.032 0.000 1.190 63 F HN 0.396 nan 8.300 nan 0.000 0.448 64 Q N 2.800 122.733 119.800 0.220 0.000 2.322 64 Q HA 0.588 4.928 4.340 0.000 0.000 0.256 64 Q C -1.609 174.486 176.000 0.159 0.000 0.960 64 Q CA -0.432 55.448 55.803 0.129 0.000 0.934 64 Q CB 1.286 30.119 28.738 0.157 0.000 1.200 64 Q HN 0.604 nan 8.270 nan 0.000 0.435 65 V N 5.009 124.926 119.914 0.006 0.000 2.409 65 V HA 0.368 4.488 4.120 0.000 0.000 0.291 65 V C -0.987 175.055 176.094 -0.087 0.000 1.020 65 V CA -0.740 61.571 62.300 0.018 0.000 0.848 65 V CB 0.735 32.525 31.823 -0.055 0.000 0.990 65 V HN 0.725 nan 8.190 nan 0.000 0.430 66 W N 2.521 123.787 121.300 -0.057 0.000 2.433 66 W HA 0.584 5.244 4.660 0.000 0.000 0.315 66 W C -0.125 176.320 176.519 -0.122 0.000 1.087 66 W CA -0.541 56.760 57.345 -0.073 0.000 1.205 66 W CB 1.215 30.605 29.460 -0.116 0.000 1.288 66 W HN 0.601 nan 8.180 nan 0.000 0.504 67 D N 3.574 124.040 120.400 0.108 0.000 2.453 67 D HA 0.372 5.012 4.640 0.000 0.000 0.238 67 D C -1.258 175.078 176.300 0.059 0.000 1.088 67 D CA -0.268 53.742 54.000 0.017 0.000 0.854 67 D CB 0.551 41.342 40.800 -0.015 0.000 1.076 67 D HN 0.279 nan 8.370 nan 0.000 0.533 68 L N 2.886 124.072 121.223 -0.062 0.000 2.307 68 L HA 0.619 4.959 4.340 0.000 0.000 0.282 68 L C 1.356 178.294 176.870 0.112 0.000 1.051 68 L CA -1.357 53.461 54.840 -0.037 0.000 0.804 68 L CB 1.738 43.617 42.059 -0.300 0.000 1.197 68 L HN 0.467 nan 8.230 nan 0.000 0.431 69 G N 1.092 110.032 108.800 0.234 0.000 2.432 69 G HA2 0.287 4.247 3.960 0.000 0.000 0.239 69 G HA3 0.287 4.247 3.960 0.000 0.000 0.239 69 G C 0.783 175.921 174.900 0.397 0.000 1.291 69 G CA 0.036 45.288 45.100 0.253 0.000 0.863 69 G HN 0.900 nan 8.290 nan 0.000 0.560 70 G N 1.244 110.224 108.800 0.300 0.000 3.277 70 G HA2 0.277 4.238 3.960 0.000 0.000 0.243 70 G HA3 0.277 4.238 3.960 0.000 0.000 0.243 70 G C 0.660 175.641 174.900 0.135 0.000 1.107 70 G CA -0.505 44.798 45.100 0.338 0.000 0.771 70 G HN 0.496 nan 8.290 nan 0.000 0.544 71 L N 0.793 122.068 121.223 0.086 0.000 2.483 71 L HA 0.072 4.412 4.340 0.000 0.000 0.276 71 L C 2.163 178.999 176.870 -0.056 0.000 1.213 71 L CA -0.233 54.619 54.840 0.020 0.000 0.843 71 L CB 0.650 42.727 42.059 0.032 0.000 1.107 71 L HN 0.084 nan 8.230 nan 0.000 0.487 72 T N 0.038 114.550 114.554 -0.070 0.000 2.624 72 T HA -0.242 4.108 4.350 0.000 0.000 0.268 72 T C 1.825 176.418 174.700 -0.178 0.000 1.041 72 T CA 2.095 64.120 62.100 -0.125 0.000 1.159 72 T CB -0.205 68.612 68.868 -0.085 0.000 0.863 72 T HN 0.877 nan 8.240 nan 0.000 0.434 73 S N 1.614 117.239 115.700 -0.126 0.000 2.474 73 S HA 0.007 4.477 4.470 0.000 0.000 0.235 73 S C 1.909 176.352 174.600 -0.262 0.000 0.997 73 S CA 0.849 58.961 58.200 -0.148 0.000 0.949 73 S CB -0.787 62.382 63.200 -0.051 0.000 0.766 73 S HN 0.807 nan 8.310 nan 0.000 0.517 74 I N -2.742 117.691 120.570 -0.228 0.000 4.082 74 I HA 0.395 4.565 4.170 0.000 0.000 0.337 74 I C 1.982 177.849 176.117 -0.417 0.000 1.352 74 I CA -0.568 60.580 61.300 -0.254 0.000 1.097 74 I CB 0.055 38.133 38.000 0.129 0.000 1.048 74 I HN -0.029 nan 8.210 nan 0.000 0.393 75 R N 1.881 122.030 120.500 -0.585 0.000 2.120 75 R HA -0.036 4.304 4.340 0.000 0.000 0.234 75 R C -0.571 175.177 176.300 -0.920 0.000 1.123 75 R CA 1.581 56.996 56.100 -1.141 0.000 0.975 75 R CB -1.469 28.172 30.300 -1.099 0.000 0.866 75 R HN 0.391 nan 8.270 nan 0.000 0.446 76 P HA -0.138 nan 4.420 nan 0.000 0.223 76 P C 0.137 177.274 177.300 -0.272 0.000 1.144 76 P CA 1.175 63.987 63.100 -0.479 0.000 0.783 76 P CB 0.041 31.440 31.700 -0.501 0.000 0.771 77 Y N -3.817 116.450 120.300 -0.054 0.000 2.466 77 Y HA 0.083 4.633 4.550 0.000 0.000 0.272 77 Y C 1.746 177.794 175.900 0.247 0.000 1.169 77 Y CA -1.014 57.135 58.100 0.081 0.000 1.285 77 Y CB -1.246 37.306 38.460 0.153 0.000 1.078 77 Y HN -0.043 nan 8.280 nan 0.000 0.523 78 W N 1.950 123.312 121.300 0.102 0.000 2.305 78 W HA -0.231 4.429 4.660 0.000 0.000 0.308 78 W C 2.397 178.638 176.519 -0.463 0.000 1.226 78 W CA 1.942 59.281 57.345 -0.010 0.000 1.253 78 W CB -0.962 28.523 29.460 0.041 0.000 1.146 78 W HN 0.239 nan 8.180 nan 0.000 0.507 79 R N -0.425 119.820 120.500 -0.424 0.000 2.193 79 R HA -0.112 4.228 4.340 0.000 0.000 0.229 79 R C 1.906 177.871 176.300 -0.557 0.000 1.110 79 R CA 1.743 57.224 56.100 -1.032 0.000 0.988 79 R CB -1.557 28.524 30.300 -0.364 0.000 0.871 79 R HN 0.076 nan 8.270 nan 0.000 0.458 80 C N 0.397 119.545 119.300 -0.254 0.000 2.419 80 C HA -0.044 4.416 4.460 0.000 0.000 0.283 80 C C 1.445 176.176 174.990 -0.431 0.000 1.373 80 C CA 0.281 59.119 59.018 -0.300 0.000 1.781 80 C CB -1.145 26.387 27.740 -0.347 0.000 1.886 80 C HN 0.506 nan 8.230 nan 0.000 0.520 81 Y N -2.345 117.763 120.300 -0.320 0.000 2.457 81 Y HA 0.154 4.704 4.550 0.000 0.000 0.263 81 Y C 1.896 177.694 175.900 -0.169 0.000 1.164 81 Y CA 0.041 57.926 58.100 -0.357 0.000 1.274 81 Y CB -0.348 37.867 38.460 -0.408 0.000 1.097 81 Y HN 0.285 nan 8.280 nan 0.000 0.523 82 Y N -0.199 120.077 120.300 -0.041 0.000 2.457 82 Y HA 0.030 4.581 4.550 0.000 0.000 0.292 82 Y C 1.288 177.146 175.900 -0.071 0.000 1.125 82 Y CA -0.606 57.467 58.100 -0.045 0.000 1.254 82 Y CB -0.737 37.723 38.460 -0.001 0.000 1.012 82 Y HN -0.164 nan 8.280 nan 0.000 0.555 83 S N 2.435 118.167 115.700 0.053 0.000 2.575 83 S HA -0.079 4.391 4.470 0.000 0.000 0.295 83 S C 0.669 175.263 174.600 -0.009 0.000 1.267 83 S CA 0.123 58.325 58.200 0.004 0.000 1.074 83 S CB -0.300 62.876 63.200 -0.040 0.000 0.829 83 S HN 0.474 nan 8.310 nan 0.000 0.497 84 N N 0.658 119.362 118.700 0.007 0.000 2.776 84 N HA -0.139 4.601 4.740 0.000 0.000 0.249 84 N C -0.602 174.918 175.510 0.018 0.000 1.111 84 N CA 0.860 53.917 53.050 0.011 0.000 0.711 84 N CB -1.744 36.750 38.487 0.012 0.000 1.065 84 N HN 0.578 nan 8.380 nan 0.000 0.556 85 T N 0.689 115.248 114.554 0.009 0.000 2.794 85 T HA 0.125 4.475 4.350 0.000 0.000 0.296 85 T C 1.182 175.889 174.700 0.012 0.000 0.949 85 T CA -0.338 61.767 62.100 0.007 0.000 1.101 85 T CB 1.143 69.995 68.868 -0.026 0.000 0.905 85 T HN 0.036 nan 8.240 nan 0.000 0.516 86 D N 1.798 122.222 120.400 0.041 0.000 2.213 86 D HA 0.205 4.845 4.640 0.000 0.000 0.205 86 D C 0.747 177.067 176.300 0.032 0.000 0.961 86 D CA 0.490 54.517 54.000 0.046 0.000 0.853 86 D CB 0.449 41.301 40.800 0.086 0.000 0.967 86 D HN 0.614 nan 8.370 nan 0.000 0.496 87 A N 0.191 123.024 122.820 0.023 0.000 2.594 87 A HA 0.531 4.851 4.320 0.000 0.000 0.295 87 A C -1.244 176.318 177.584 -0.037 0.000 1.071 87 A CA -0.563 51.477 52.037 0.005 0.000 0.685 87 A CB 1.897 20.907 19.000 0.016 0.000 1.285 87 A HN -0.098 nan 8.150 nan 0.000 0.405 88 V N 2.141 122.024 119.914 -0.052 0.000 2.459 88 V HA 0.413 4.533 4.120 0.000 0.000 0.295 88 V C -0.394 175.645 176.094 -0.092 0.000 1.029 88 V CA -0.227 62.017 62.300 -0.092 0.000 0.874 88 V CB 1.506 33.252 31.823 -0.129 0.000 0.985 88 V HN 0.691 nan 8.190 nan 0.000 0.438 89 I N 5.185 125.646 120.570 -0.181 0.000 2.291 89 I HA 0.268 4.438 4.170 0.000 0.000 0.290 89 I C -0.958 175.021 176.117 -0.230 0.000 1.050 89 I CA -0.412 60.681 61.300 -0.346 0.000 1.245 89 I CB 0.514 38.146 38.000 -0.614 0.000 1.405 89 I HN 0.570 nan 8.210 nan 0.000 0.478 90 Y N 7.453 127.590 120.300 -0.271 0.000 2.434 90 Y HA 0.412 4.962 4.550 0.000 0.000 0.341 90 Y C -0.277 175.555 175.900 -0.114 0.000 0.965 90 Y CA -0.655 57.338 58.100 -0.178 0.000 1.205 90 Y CB 0.862 39.254 38.460 -0.114 0.000 1.121 90 Y HN 0.215 nan 8.280 nan 0.000 0.507 91 V N 7.014 126.706 119.914 -0.371 0.000 2.432 91 V HA 0.436 4.556 4.120 0.000 0.000 0.275 91 V C -0.451 175.468 176.094 -0.291 0.000 1.043 91 V CA -0.737 61.441 62.300 -0.204 0.000 0.925 91 V CB 1.100 32.849 31.823 -0.124 0.000 0.985 91 V HN 0.496 nan 8.190 nan 0.000 0.466 92 V N 3.273 123.116 119.914 -0.119 0.000 2.531 92 V HA 0.341 4.461 4.120 0.000 0.000 0.301 92 V C -0.382 175.698 176.094 -0.023 0.000 1.034 92 V CA -0.748 61.495 62.300 -0.095 0.000 0.865 92 V CB 2.035 33.831 31.823 -0.044 0.000 0.995 92 V HN 0.903 nan 8.190 nan 0.000 0.424 93 D N 2.885 123.272 120.400 -0.022 0.000 2.358 93 D HA 0.097 4.737 4.640 0.000 0.000 0.258 93 D C 1.185 177.487 176.300 0.004 0.000 1.223 93 D CA 0.382 54.380 54.000 -0.002 0.000 0.886 93 D CB 1.516 42.315 40.800 -0.002 0.000 1.120 93 D HN 0.490 nan 8.370 nan 0.000 0.482 94 S N 2.275 117.980 115.700 0.009 0.000 2.474 94 S HA -0.103 4.367 4.470 0.000 0.000 0.235 94 S C 1.657 176.261 174.600 0.007 0.000 0.997 94 S CA 0.230 58.436 58.200 0.010 0.000 0.949 94 S CB 0.062 63.269 63.200 0.011 0.000 0.766 94 S HN 0.672 nan 8.310 nan 0.000 0.517 95 C N 1.052 120.356 119.300 0.006 0.000 2.799 95 C HA 0.219 4.679 4.460 0.000 0.000 0.267 95 C C 0.970 175.963 174.990 0.005 0.000 1.257 95 C CA -0.754 58.267 59.018 0.005 0.000 1.702 95 C CB -0.749 26.994 27.740 0.005 0.000 1.934 95 C HN 0.406 nan 8.230 nan 0.000 0.594 96 D N 1.107 121.510 120.400 0.005 0.000 2.563 96 D HA 0.129 4.769 4.640 0.000 0.000 0.222 96 D C 1.350 177.654 176.300 0.006 0.000 1.145 96 D CA 0.045 54.049 54.000 0.005 0.000 1.001 96 D CB 0.076 40.879 40.800 0.005 0.000 1.049 96 D HN 0.389 nan 8.370 nan 0.000 0.515 97 R N 0.702 121.205 120.500 0.005 0.000 2.120 97 R HA -0.097 4.243 4.340 0.000 0.000 0.234 97 R C 0.905 177.207 176.300 0.004 0.000 1.123 97 R CA 0.880 56.982 56.100 0.004 0.000 0.975 97 R CB 0.258 30.559 30.300 0.003 0.000 0.866 97 R HN 0.252 nan 8.270 nan 0.000 0.446 98 D N 0.015 120.417 120.400 0.004 0.000 2.264 98 D HA -0.081 4.559 4.640 0.000 0.000 0.208 98 D C 1.293 177.596 176.300 0.005 0.000 0.966 98 D CA 1.066 55.068 54.000 0.003 0.000 0.864 98 D CB 0.123 40.925 40.800 0.002 0.000 0.933 98 D HN 0.174 nan 8.370 nan 0.000 0.499 99 R N -0.295 120.210 120.500 0.008 0.000 2.508 99 R HA 0.277 4.617 4.340 0.000 0.000 0.300 99 R C 1.783 178.095 176.300 0.021 0.000 0.970 99 R CA -0.185 55.923 56.100 0.012 0.000 1.102 99 R CB 0.563 30.870 30.300 0.012 0.000 1.246 99 R HN 0.117 nan 8.270 nan 0.000 0.539 100 I N 0.562 121.144 120.570 0.019 0.000 2.361 100 I HA -0.139 4.031 4.170 0.000 0.000 0.251 100 I C 2.030 178.166 176.117 0.032 0.000 1.133 100 I CA 1.444 62.761 61.300 0.028 0.000 1.413 100 I CB -0.028 37.983 38.000 0.018 0.000 1.073 100 I HN 0.199 nan 8.210 nan 0.000 0.424 101 G N 1.052 109.864 108.800 0.019 0.000 2.432 101 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 101 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 101 G C 1.475 176.389 174.900 0.023 0.000 1.135 101 G CA 0.724 45.833 45.100 0.015 0.000 0.767 101 G HN 0.343 nan 8.290 nan 0.000 0.550 102 I N 1.444 122.031 120.570 0.028 0.000 2.252 102 I HA -0.073 4.097 4.170 0.000 0.000 0.245 102 I C 2.858 179.026 176.117 0.085 0.000 1.102 102 I CA 0.974 62.295 61.300 0.036 0.000 1.385 102 I CB -1.274 36.739 38.000 0.022 0.000 1.064 102 I HN 0.086 nan 8.210 nan 0.000 0.414 103 S N 0.747 116.516 115.700 0.114 0.000 2.370 103 S HA -0.244 4.226 4.470 0.000 0.000 0.226 103 S C 2.028 176.769 174.600 0.235 0.000 1.033 103 S CA 1.631 59.971 58.200 0.232 0.000 1.011 103 S CB -0.244 63.068 63.200 0.186 0.000 0.852 103 S HN 0.440 nan 8.310 nan 0.000 0.457 104 K N 1.329 121.793 120.400 0.107 0.000 2.026 104 K HA -0.127 4.193 4.320 0.000 0.000 0.208 104 K C 2.283 178.888 176.600 0.009 0.000 1.048 104 K CA 1.758 58.065 56.287 0.033 0.000 0.929 104 K CB -0.310 32.190 32.500 -0.000 0.000 0.713 104 K HN 0.473 nan 8.250 nan 0.000 0.439 105 S N 0.635 116.349 115.700 0.022 0.000 2.383 105 S HA -0.085 4.385 4.470 0.000 0.000 0.227 105 S C 1.698 176.309 174.600 0.018 0.000 1.026 105 S CA 0.766 58.970 58.200 0.006 0.000 0.981 105 S CB -0.190 63.010 63.200 -0.000 0.000 0.818 105 S HN 0.313 nan 8.310 nan 0.000 0.472 106 E N 1.157 121.397 120.200 0.067 0.000 2.106 106 E HA -0.006 4.344 4.350 0.000 0.000 0.192 106 E C 2.024 178.676 176.600 0.087 0.000 0.984 106 E CA 0.681 57.152 56.400 0.118 0.000 0.806 106 E CB -0.475 29.373 29.700 0.248 0.000 0.750 106 E HN 0.475 nan 8.360 nan 0.000 0.458 107 L N 0.662 121.860 121.223 -0.042 0.000 2.056 107 L HA -0.109 4.231 4.340 0.000 0.000 0.207 107 L C 2.278 179.042 176.870 -0.176 0.000 1.078 107 L CA 1.157 55.817 54.840 -0.300 0.000 0.749 107 L CB -0.439 41.315 42.059 -0.509 0.000 0.901 107 L HN -0.127 nan 8.230 nan 0.000 0.433 108 V N 0.283 120.133 119.914 -0.106 0.000 2.295 108 V HA -0.172 3.948 4.120 0.000 0.000 0.246 108 V C 1.907 177.974 176.094 -0.044 0.000 1.049 108 V CA 1.025 63.278 62.300 -0.079 0.000 1.024 108 V CB -1.329 30.459 31.823 -0.057 0.000 0.648 108 V HN 0.549 nan 8.190 nan 0.000 0.447 112 E N 0.769 120.956 120.200 -0.022 0.000 2.481 112 E HA 0.035 4.385 4.350 0.000 0.000 0.195 112 E C 0.095 176.706 176.600 0.018 0.000 1.047 112 E CA 0.089 56.488 56.400 -0.001 0.000 0.867 112 E CB 0.434 30.138 29.700 0.006 0.000 0.858 112 E HN 0.271 nan 8.360 nan 0.000 0.513 113 E N 1.240 121.458 120.200 0.030 0.000 2.290 113 E HA -0.015 4.335 4.350 0.000 0.000 0.277 113 E C 0.317 176.936 176.600 0.032 0.000 1.035 113 E CA 0.140 56.580 56.400 0.067 0.000 0.873 113 E CB 1.269 31.066 29.700 0.163 0.000 1.029 113 E HN 0.219 nan 8.360 nan 0.000 0.419 114 E N 2.498 122.721 120.200 0.038 0.000 2.204 114 E HA -0.193 4.157 4.350 0.000 0.000 0.195 114 E C 0.887 177.499 176.600 0.020 0.000 0.990 114 E CA 0.917 57.330 56.400 0.022 0.000 0.821 114 E CB 0.294 30.006 29.700 0.021 0.000 0.750 114 E HN 0.479 nan 8.360 nan 0.000 0.477 115 E N -0.088 120.138 120.200 0.042 0.000 2.204 115 E HA -0.137 4.213 4.350 0.000 0.000 0.195 115 E C 1.415 178.013 176.600 -0.002 0.000 0.990 115 E CA 0.595 57.019 56.400 0.040 0.000 0.821 115 E CB 0.106 29.862 29.700 0.094 0.000 0.750 115 E HN 0.310 nan 8.360 nan 0.000 0.477 116 L N 0.439 121.633 121.223 -0.048 0.000 2.653 116 L HA 0.170 4.510 4.340 0.000 0.000 0.231 116 L C 2.116 178.948 176.870 -0.063 0.000 1.153 116 L CA -0.192 54.583 54.840 -0.109 0.000 0.933 116 L CB -0.071 41.840 42.059 -0.248 0.000 1.175 116 L HN 0.035 nan 8.230 nan 0.000 0.473 117 R N 1.366 121.848 120.500 -0.030 0.000 2.103 117 R HA -0.164 4.176 4.340 0.000 0.000 0.242 117 R C 1.349 177.645 176.300 -0.007 0.000 1.142 117 R CA 1.490 57.582 56.100 -0.015 0.000 0.960 117 R CB 0.172 30.470 30.300 -0.003 0.000 0.858 117 R HN 0.330 nan 8.270 nan 0.000 0.439 118 K N -0.696 119.700 120.400 -0.006 0.000 2.373 118 K HA 0.219 4.539 4.320 0.000 0.000 0.202 118 K C -0.116 176.487 176.600 0.005 0.000 1.025 118 K CA -0.065 56.224 56.287 0.004 0.000 1.115 118 K CB 1.292 33.795 32.500 0.005 0.000 0.858 118 K HN 0.084 nan 8.250 nan 0.000 0.525 119 A N 1.715 124.528 122.820 -0.010 0.000 2.462 119 A HA 0.244 4.564 4.320 0.000 0.000 0.243 119 A C 0.237 177.836 177.584 0.025 0.000 1.076 119 A CA -0.260 51.772 52.037 -0.008 0.000 0.773 119 A CB -0.004 18.964 19.000 -0.052 0.000 1.010 119 A HN 0.210 nan 8.150 nan 0.000 0.493 120 I N 1.408 122.007 120.570 0.048 0.000 2.519 120 I HA 0.175 4.345 4.170 0.000 0.000 0.287 120 I C -0.143 176.056 176.117 0.138 0.000 1.047 120 I CA -0.244 61.123 61.300 0.113 0.000 1.381 120 I CB 1.106 39.161 38.000 0.092 0.000 1.417 120 I HN 0.569 nan 8.210 nan 0.000 0.540 121 L N 8.041 129.400 121.223 0.226 0.000 2.305 121 L HA 0.561 4.901 4.340 0.000 0.000 0.284 121 L C -0.869 176.190 176.870 0.316 0.000 1.013 121 L CA -0.288 54.667 54.840 0.192 0.000 0.819 121 L CB 1.535 43.667 42.059 0.121 0.000 1.227 121 L HN 0.379 nan 8.230 nan 0.000 0.417 122 V N 6.570 126.631 119.914 0.244 0.000 2.448 122 V HA 0.573 4.693 4.120 0.000 0.000 0.295 122 V C -0.880 175.324 176.094 0.183 0.000 1.025 122 V CA -0.478 61.992 62.300 0.283 0.000 0.859 122 V CB 2.161 34.246 31.823 0.438 0.000 0.988 122 V HN 0.540 nan 8.190 nan 0.000 0.431 123 V N 7.790 127.849 119.914 0.242 0.000 2.370 123 V HA 0.451 4.571 4.120 0.000 0.000 0.279 123 V C -0.457 175.895 176.094 0.429 0.000 1.029 123 V CA -0.468 61.978 62.300 0.243 0.000 0.870 123 V CB 1.194 33.114 31.823 0.162 0.000 0.984 123 V HN 0.689 nan 8.190 nan 0.000 0.451 124 F N 3.671 123.674 119.950 0.089 0.000 2.335 124 F HA 0.507 5.034 4.527 0.000 0.000 0.365 124 F C 0.867 176.682 175.800 0.026 0.000 1.122 124 F CA -1.622 56.419 58.000 0.068 0.000 1.151 124 F CB 0.927 39.944 39.000 0.028 0.000 1.282 124 F HN 0.550 nan 8.300 nan 0.000 0.513 125 A N 3.966 126.893 122.820 0.177 0.000 2.797 125 A HA 0.201 4.522 4.320 0.000 0.000 0.296 125 A C 0.515 178.134 177.584 0.058 0.000 1.580 125 A CA -0.192 51.896 52.037 0.085 0.000 1.277 125 A CB -0.885 18.145 19.000 0.050 0.000 1.101 125 A HN 0.653 nan 8.150 nan 0.000 0.562 126 N N 1.201 119.938 118.700 0.062 0.000 2.434 126 N HA 0.301 5.041 4.740 0.000 0.000 0.266 126 N C 0.055 175.577 175.510 0.021 0.000 1.223 126 N CA -0.133 52.943 53.050 0.043 0.000 0.972 126 N CB 0.312 38.838 38.487 0.066 0.000 1.207 126 N HN 0.497 nan 8.380 nan 0.000 0.525 127 K N -0.254 120.154 120.400 0.014 0.000 3.251 127 K HA -0.172 4.148 4.320 0.000 0.000 0.282 127 K C -0.081 176.522 176.600 0.005 0.000 1.201 127 K CA 0.213 56.505 56.287 0.009 0.000 0.827 127 K CB -1.131 31.376 32.500 0.011 0.000 1.286 127 K HN 0.604 nan 8.250 nan 0.000 0.503 128 Q N 1.031 120.831 119.800 0.001 0.000 2.472 128 Q HA -0.057 4.283 4.340 0.000 0.000 0.208 128 Q C 0.921 176.920 176.000 -0.002 0.000 0.958 128 Q CA 1.014 56.817 55.803 -0.001 0.000 0.932 128 Q CB 0.036 28.771 28.738 -0.004 0.000 1.007 128 Q HN 0.610 nan 8.270 nan 0.000 0.508 132 Q N 1.755 121.556 119.800 0.002 0.000 2.425 132 Q HA 0.353 4.693 4.340 0.000 0.000 0.204 132 Q C 1.017 177.019 176.000 0.003 0.000 0.933 132 Q CA 0.684 56.489 55.803 0.002 0.000 0.939 132 Q CB -0.041 28.699 28.738 0.002 0.000 1.044 132 Q HN 0.151 nan 8.270 nan 0.000 0.513 136 S N 0.667 116.364 115.700 -0.005 0.000 2.374 136 S HA -0.175 4.295 4.470 0.000 0.000 0.227 136 S C 2.101 176.697 174.600 -0.007 0.000 1.037 136 S CA 2.748 60.942 58.200 -0.010 0.000 1.024 136 S CB -0.883 62.301 63.200 -0.028 0.000 0.861 136 S HN 1.055 nan 8.310 nan 0.000 0.456 137 S N 0.461 116.157 115.700 -0.006 0.000 2.395 137 S HA 0.051 4.521 4.470 0.000 0.000 0.225 137 S C 1.000 175.601 174.600 0.001 0.000 1.027 137 S CA 0.300 58.501 58.200 0.002 0.000 0.965 137 S CB -0.502 62.699 63.200 0.000 0.000 0.812 137 S HN 0.745 nan 8.310 nan 0.000 0.482 141 N N 1.202 119.878 118.700 -0.039 0.000 2.142 141 N HA -0.057 4.683 4.740 0.000 0.000 0.186 141 N C 1.639 177.123 175.510 -0.043 0.000 1.023 141 N CA 1.763 54.791 53.050 -0.036 0.000 0.852 141 N CB -0.202 38.276 38.487 -0.014 0.000 0.998 141 N HN 0.448 nan 8.380 nan 0.000 0.424 142 S N 0.867 116.548 115.700 -0.033 0.000 2.423 142 S HA 0.083 4.553 4.470 0.000 0.000 0.231 142 S C 1.881 176.461 174.600 -0.033 0.000 1.014 142 S CA 0.439 58.624 58.200 -0.025 0.000 0.965 142 S CB 0.028 63.222 63.200 -0.011 0.000 0.785 142 S HN 0.263 nan 8.310 nan 0.000 0.495 143 L N 0.519 121.709 121.223 -0.055 0.000 2.558 143 L HA 0.208 4.548 4.340 0.000 0.000 0.225 143 L C 1.559 178.351 176.870 -0.132 0.000 1.128 143 L CA 0.280 55.078 54.840 -0.071 0.000 0.868 143 L CB -0.407 41.609 42.059 -0.071 0.000 1.006 143 L HN 0.453 nan 8.230 nan 0.000 0.454 144 G N 0.211 108.932 108.800 -0.132 0.000 2.198 144 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 144 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 144 G C 0.831 175.579 174.900 -0.253 0.000 1.025 144 G CA 0.428 45.439 45.100 -0.148 0.000 0.769 144 G HN 0.321 nan 8.290 nan 0.000 0.507 145 L N -0.504 120.485 121.223 -0.391 0.000 2.027 145 L HA -0.040 4.301 4.340 0.000 0.000 0.206 145 L C 0.436 176.972 176.870 -0.556 0.000 1.074 145 L CA 1.758 56.104 54.840 -0.824 0.000 0.745 145 L CB -1.270 39.959 42.059 -1.384 0.000 0.898 145 L HN 0.172 nan 8.230 nan 0.000 0.433 146 P HA -0.183 nan 4.420 nan 0.000 0.220 146 P C 1.170 178.502 177.300 0.055 0.000 1.144 146 P CA 1.578 64.745 63.100 0.111 0.000 0.800 146 P CB 0.010 31.765 31.700 0.092 0.000 0.772 147 A N -1.406 121.391 122.820 -0.039 0.000 2.169 147 A HA 0.041 4.361 4.320 0.000 0.000 0.212 147 A C 0.952 178.521 177.584 -0.025 0.000 1.153 147 A CA 0.114 52.135 52.037 -0.026 0.000 0.756 147 A CB -0.916 18.056 19.000 -0.047 0.000 0.813 147 A HN 0.117 nan 8.150 nan 0.000 0.471 148 L N 1.467 122.656 121.223 -0.057 0.000 2.455 148 L HA 0.116 4.456 4.340 0.000 0.000 0.272 148 L C -0.077 176.829 176.870 0.061 0.000 1.174 148 L CA -0.106 54.710 54.840 -0.040 0.000 0.869 148 L CB 0.456 42.429 42.059 -0.143 0.000 1.130 148 L HN 0.124 nan 8.230 nan 0.000 0.474 149 K N 2.564 122.987 120.400 0.039 0.000 2.130 149 K HA 0.174 4.494 4.320 0.000 0.000 0.268 149 K C -0.151 176.486 176.600 0.062 0.000 0.983 149 K CA -0.608 55.711 56.287 0.053 0.000 0.893 149 K CB 1.043 33.560 32.500 0.028 0.000 1.066 149 K HN 0.507 nan 8.250 nan 0.000 0.450 150 D N 0.902 121.344 120.400 0.070 0.000 2.689 150 D HA -0.209 4.431 4.640 0.000 0.000 0.237 150 D C -0.364 175.984 176.300 0.080 0.000 1.148 150 D CA 1.022 55.059 54.000 0.061 0.000 0.656 150 D CB -0.435 40.388 40.800 0.038 0.000 1.050 150 D HN 0.324 nan 8.370 nan 0.000 0.426 151 R N 0.665 121.246 120.500 0.135 0.000 2.538 151 R HA 0.392 4.732 4.340 0.000 0.000 0.292 151 R C -0.968 175.486 176.300 0.257 0.000 1.008 151 R CA -0.927 55.286 56.100 0.189 0.000 0.896 151 R CB 1.117 31.544 30.300 0.212 0.000 1.187 151 R HN -0.166 nan 8.270 nan 0.000 0.440 152 K N 5.512 126.035 120.400 0.206 0.000 2.316 152 K HA 0.335 4.655 4.320 0.000 0.000 0.289 152 K C -1.289 175.554 176.600 0.404 0.000 1.070 152 K CA -0.163 56.256 56.287 0.221 0.000 0.928 152 K CB 0.365 32.956 32.500 0.152 0.000 1.039 152 K HN 0.578 nan 8.250 nan 0.000 0.480 153 W N 2.963 124.404 121.300 0.235 0.000 3.118 153 W HA 0.570 5.230 4.660 0.000 0.000 0.328 153 W C -1.601 174.864 176.519 -0.090 0.000 1.239 153 W CA -0.877 56.555 57.345 0.145 0.000 1.176 153 W CB 1.077 30.550 29.460 0.021 0.000 1.433 153 W HN 0.463 nan 8.180 nan 0.000 0.562 154 Q N 2.120 121.835 119.800 -0.141 0.000 2.418 154 Q HA 0.646 4.986 4.340 0.000 0.000 0.282 154 Q C -2.156 173.650 176.000 -0.324 0.000 1.044 154 Q CA -0.713 54.718 55.803 -0.621 0.000 0.813 154 Q CB 2.965 30.688 28.738 -1.693 0.000 1.428 154 Q HN 0.653 nan 8.270 nan 0.000 0.402 155 I N 2.467 122.779 120.570 -0.429 0.000 2.493 155 I HA 0.664 4.834 4.170 0.000 0.000 0.298 155 I C -1.498 174.174 176.117 -0.741 0.000 0.998 155 I CA -0.859 60.258 61.300 -0.304 0.000 1.137 155 I CB 0.799 38.775 38.000 -0.039 0.000 1.310 155 I HN 0.616 nan 8.210 nan 0.000 0.445 156 F N 5.451 125.391 119.950 -0.016 0.000 2.547 156 F HA 0.450 4.977 4.527 0.000 0.000 0.316 156 F C -0.226 175.522 175.800 -0.086 0.000 1.121 156 F CA -0.843 57.105 58.000 -0.087 0.000 0.911 156 F CB 1.739 40.645 39.000 -0.158 0.000 1.179 156 F HN 0.225 nan 8.300 nan 0.000 0.443 157 K N 2.033 122.483 120.400 0.084 0.000 2.416 157 K HA 0.409 4.729 4.320 0.000 0.000 0.283 157 K C 0.045 176.625 176.600 -0.033 0.000 1.037 157 K CA -0.022 56.278 56.287 0.023 0.000 0.995 157 K CB 0.512 33.020 32.500 0.014 0.000 0.938 157 K HN 0.759 nan 8.250 nan 0.000 0.475 158 T N -1.522 112.993 114.554 -0.066 0.000 2.896 158 T HA 0.422 4.772 4.350 0.000 0.000 0.297 158 T C -0.757 173.906 174.700 -0.061 0.000 1.108 158 T CA -0.955 61.069 62.100 -0.127 0.000 1.004 158 T CB 1.885 70.582 68.868 -0.285 0.000 1.159 158 T HN 0.268 nan 8.240 nan 0.000 0.499 159 S N -0.030 115.634 115.700 -0.060 0.000 2.756 159 S HA 0.603 5.073 4.470 0.000 0.000 0.303 159 S C 1.151 175.737 174.600 -0.022 0.000 1.135 159 S CA -0.160 58.024 58.200 -0.026 0.000 1.066 159 S CB 0.552 63.742 63.200 -0.017 0.000 1.008 159 S HN 1.121 nan 8.310 nan 0.000 0.482 160 A N 3.553 126.373 122.820 0.000 0.000 1.930 160 A HA -0.026 4.294 4.320 0.000 0.000 0.217 160 A C 2.117 179.713 177.584 0.020 0.000 1.175 160 A CA 2.179 54.227 52.037 0.019 0.000 0.627 160 A CB -1.224 17.803 19.000 0.045 0.000 0.815 160 A HN 0.956 nan 8.150 nan 0.000 0.443 161 T N -2.667 111.897 114.554 0.016 0.000 2.985 161 T HA 0.024 4.374 4.350 0.000 0.000 0.266 161 T C 1.657 176.364 174.700 0.011 0.000 1.076 161 T CA 1.204 63.314 62.100 0.017 0.000 1.135 161 T CB -0.001 68.875 68.868 0.014 0.000 0.890 161 T HN 0.352 nan 8.240 nan 0.000 0.480 162 K N 0.546 120.948 120.400 0.004 0.000 2.335 162 K HA 0.346 4.666 4.320 0.000 0.000 0.195 162 K C 1.871 178.470 176.600 -0.002 0.000 1.058 162 K CA 0.848 57.135 56.287 0.001 0.000 0.988 162 K CB 0.415 32.913 32.500 -0.003 0.000 0.880 162 K HN 0.539 nan 8.250 nan 0.000 0.513 163 G N 1.942 110.736 108.800 -0.009 0.000 2.218 163 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 163 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 163 G C 0.399 175.278 174.900 -0.035 0.000 0.994 163 G CA 0.370 45.462 45.100 -0.014 0.000 0.637 163 G HN 0.370 nan 8.290 nan 0.000 0.505 164 T N -1.318 113.213 114.554 -0.039 0.000 2.918 164 T HA 0.544 4.894 4.350 0.000 0.000 0.302 164 T C 1.786 176.433 174.700 -0.088 0.000 1.045 164 T CA 1.260 63.331 62.100 -0.048 0.000 1.114 164 T CB 1.480 70.329 68.868 -0.032 0.000 0.965 164 T HN 2.168 nan 8.240 nan 0.000 0.540 165 G N 1.362 110.105 108.800 -0.096 0.000 2.267 165 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 165 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 165 G C 0.620 175.358 174.900 -0.270 0.000 0.998 165 G CA 0.418 45.430 45.100 -0.145 0.000 0.620 165 G HN 0.780 nan 8.290 nan 0.000 0.529 166 L N 0.951 122.024 121.223 -0.250 0.000 2.109 166 L HA 0.158 4.498 4.340 0.000 0.000 0.207 166 L C 2.449 179.167 176.870 -0.254 0.000 1.086 166 L CA 2.494 57.140 54.840 -0.323 0.000 0.760 166 L CB -0.212 41.735 42.059 -0.186 0.000 0.910 166 L HN 0.291 nan 8.230 nan 0.000 0.437 167 D N -0.591 119.733 120.400 -0.127 0.000 2.117 167 D HA -0.179 4.461 4.640 0.000 0.000 0.198 167 D C 1.953 178.204 176.300 -0.081 0.000 0.982 167 D CA 1.201 55.191 54.000 -0.017 0.000 0.828 167 D CB 0.040 40.882 40.800 0.070 0.000 0.967 167 D HN 0.400 nan 8.370 nan 0.000 0.464 168 E N 1.274 121.377 120.200 -0.161 0.000 2.153 168 E HA -0.011 4.339 4.350 0.000 0.000 0.194 168 E C 1.029 177.307 176.600 -0.536 0.000 0.988 168 E CA 0.668 56.932 56.400 -0.227 0.000 0.811 168 E CB -0.028 29.564 29.700 -0.180 0.000 0.746 168 E HN 0.196 nan 8.360 nan 0.000 0.466 172 W N 2.234 123.478 121.300 -0.093 0.000 2.388 172 W HA -0.081 4.579 4.660 0.000 0.000 0.294 172 W C 1.978 178.528 176.519 0.051 0.000 1.212 172 W CA 2.041 59.391 57.345 0.009 0.000 1.271 172 W CB -0.117 29.394 29.460 0.086 0.000 1.126 172 W HN 0.241 nan 8.180 nan 0.000 0.535 173 L N 0.300 121.653 121.223 0.217 0.000 2.027 173 L HA -0.137 4.203 4.340 0.000 0.000 0.206 173 L C 2.209 179.021 176.870 -0.096 0.000 1.074 173 L CA 2.040 56.912 54.840 0.053 0.000 0.745 173 L CB -1.305 40.828 42.059 0.122 0.000 0.898 173 L HN -0.042 nan 8.230 nan 0.000 0.433 174 V N -0.174 119.732 119.914 -0.013 0.000 2.307 174 V HA -0.202 3.918 4.120 0.000 0.000 0.245 174 V C 2.652 178.743 176.094 -0.004 0.000 1.045 174 V CA 1.718 64.072 62.300 0.090 0.000 1.024 174 V CB -0.670 31.288 31.823 0.226 0.000 0.651 174 V HN 0.438 nan 8.190 nan 0.000 0.449 175 E N 0.099 120.254 120.200 -0.076 0.000 2.150 175 E HA -0.147 4.203 4.350 0.000 0.000 0.193 175 E C 2.314 178.785 176.600 -0.214 0.000 0.985 175 E CA 1.686 58.016 56.400 -0.116 0.000 0.814 175 E CB -0.556 29.077 29.700 -0.111 0.000 0.752 175 E HN 0.595 nan 8.360 nan 0.000 0.466 176 T N 1.545 115.857 114.554 -0.404 0.000 2.857 176 T HA -0.010 4.340 4.350 0.000 0.000 0.266 176 T C 2.131 176.683 174.700 -0.246 0.000 1.048 176 T CA 0.491 62.301 62.100 -0.483 0.000 1.139 176 T CB -0.102 68.152 68.868 -1.024 0.000 0.874 176 T HN 0.066 nan 8.240 nan 0.000 0.455 177 L N 0.423 121.552 121.223 -0.157 0.000 2.056 177 L HA -0.076 4.264 4.340 0.000 0.000 0.207 177 L C 2.601 179.450 176.870 -0.034 0.000 1.078 177 L CA 1.379 56.191 54.840 -0.046 0.000 0.749 177 L CB -0.364 41.725 42.059 0.051 0.000 0.901 177 L HN 0.189 nan 8.230 nan 0.000 0.433 178 K N -0.188 120.189 120.400 -0.037 0.000 2.097 178 K HA -0.122 4.198 4.320 0.000 0.000 0.206 178 K C 2.010 178.585 176.600 -0.041 0.000 1.049 178 K CA 1.674 57.944 56.287 -0.030 0.000 0.933 178 K CB -0.143 32.344 32.500 -0.023 0.000 0.717 178 K HN 0.340 nan 8.250 nan 0.000 0.442 179 S N 0.372 116.033 115.700 -0.065 0.000 2.593 179 S HA 0.062 4.532 4.470 0.000 0.000 0.217 179 S C 0.849 175.418 174.600 -0.051 0.000 0.966 179 S CA -0.375 57.790 58.200 -0.059 0.000 0.914 179 S CB 0.004 63.160 63.200 -0.074 0.000 0.776 179 S HN 0.141 nan 8.310 nan 0.000 0.523 180 R N 0.000 120.471 120.500 -0.049 0.000 2.786 180 R HA 0.000 4.340 4.340 0.000 0.000 0.208 180 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 180 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535