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 1uxx_1_X DATA FIRST_RESID 6 DATA SEQUENCE KIESEEYNSL KSSTIQTIGT SDGGSGIGYI ESGDYLVFNK INFGNGANSF DATA SEQUENCE KARVASGADT PTNIQLRLGS PTGTLIGTLT VASTGGWNNY EEKSCSITNT DATA SEQUENCE TGQHDLYLVF SGPVNIDYFI FDSNG 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.420 176.600 -0.299 0.000 0.988 6 K CA 0.000 56.155 56.287 -0.220 0.000 0.838 6 K CB 0.000 32.345 32.500 -0.259 0.000 1.064 7 I N 3.108 123.352 120.570 -0.542 0.000 2.533 7 I HA 0.322 4.429 4.170 -0.105 0.000 0.290 7 I C -0.334 175.387 176.117 -0.659 0.000 1.056 7 I CA -0.699 60.193 61.300 -0.681 0.000 1.057 7 I CB 1.864 39.193 38.000 -1.119 0.000 1.240 7 I HN 0.645 nan 8.210 nan 0.000 0.423 8 E N 3.444 123.476 120.200 -0.280 0.000 2.229 8 E HA 0.154 4.441 4.350 -0.105 0.000 0.283 8 E C 1.078 177.748 176.600 0.116 0.000 1.030 8 E CA -0.026 56.338 56.400 -0.060 0.000 0.836 8 E CB 1.456 31.162 29.700 0.009 0.000 1.068 8 E HN 0.654 nan 8.360 nan 0.000 0.401 9 S N 2.901 118.754 115.700 0.254 0.000 2.400 9 S HA -0.208 4.199 4.470 -0.105 0.000 0.232 9 S C 1.289 176.232 174.600 0.571 0.000 1.025 9 S CA 1.221 59.763 58.200 0.570 0.000 0.993 9 S CB -0.095 63.417 63.200 0.520 0.000 0.808 9 S HN 0.611 nan 8.310 nan 0.000 0.478 10 E N 1.602 122.004 120.200 0.338 0.000 2.511 10 E HA -0.043 4.244 4.350 -0.105 0.000 0.196 10 E C 0.370 177.000 176.600 0.050 0.000 1.066 10 E CA 0.504 57.041 56.400 0.229 0.000 0.871 10 E CB -0.355 29.427 29.700 0.137 0.000 0.863 10 E HN 0.753 nan 8.360 nan 0.000 0.520 11 E N 0.921 121.205 120.200 0.140 0.000 2.499 11 E HA 0.100 4.387 4.350 -0.105 0.000 0.207 11 E C -0.678 176.000 176.600 0.130 0.000 1.034 11 E CA -0.576 55.849 56.400 0.043 0.000 1.098 11 E CB -0.086 29.655 29.700 0.069 0.000 1.148 11 E HN 0.356 nan 8.360 nan 0.000 0.447 12 Y N -1.355 119.031 120.300 0.143 0.000 2.550 12 Y HA 0.073 4.561 4.550 -0.103 0.000 0.343 12 Y C 0.663 176.476 175.900 -0.145 0.000 1.245 12 Y CA -0.180 57.766 58.100 -0.257 0.000 1.462 12 Y CB 0.326 38.549 38.460 -0.396 0.000 1.340 12 Y HN -0.163 nan 8.280 nan 0.000 0.604 13 N N 0.443 119.128 118.700 -0.025 0.000 2.290 13 N HA 0.025 4.702 4.740 -0.105 0.000 0.179 13 N C -0.160 175.420 175.510 0.117 0.000 1.016 13 N CA 1.091 54.152 53.050 0.018 0.000 0.871 13 N CB 0.230 38.723 38.487 0.009 0.000 0.987 13 N HN 0.611 nan 8.380 nan 0.000 0.431 14 S N -0.936 114.859 115.700 0.158 0.000 2.656 14 S HA 0.736 5.143 4.470 -0.105 0.000 0.273 14 S C -2.281 172.316 174.600 -0.006 0.000 1.168 14 S CA -0.855 57.435 58.200 0.150 0.000 0.817 14 S CB 0.766 64.016 63.200 0.083 0.000 1.146 14 S HN 0.103 nan 8.310 nan 0.000 0.475 15 L N -0.113 121.055 121.223 -0.092 0.000 2.568 15 L HA 0.750 5.027 4.340 -0.105 0.000 0.257 15 L C -1.339 175.368 176.870 -0.273 0.000 1.024 15 L CA -0.694 53.993 54.840 -0.254 0.000 0.854 15 L CB 1.517 43.245 42.059 -0.553 0.000 1.460 15 L HN 0.616 nan 8.230 nan 0.000 0.409 16 K N 1.303 121.380 120.400 -0.538 0.000 2.507 16 K HA 0.788 5.045 4.320 -0.105 0.000 0.253 16 K C -1.326 175.045 176.600 -0.381 0.000 0.969 16 K CA 0.060 56.006 56.287 -0.568 0.000 0.908 16 K CB 1.127 32.979 32.500 -1.080 0.000 1.127 16 K HN 0.932 nan 8.250 nan 0.000 0.437 17 S N 1.172 116.735 115.700 -0.228 0.000 2.586 17 S HA 0.151 4.558 4.470 -0.105 0.000 0.277 17 S C -0.314 174.224 174.600 -0.105 0.000 1.131 17 S CA -0.326 57.783 58.200 -0.152 0.000 0.848 17 S CB 1.092 64.200 63.200 -0.152 0.000 1.091 17 S HN 0.596 nan 8.310 nan 0.000 0.453 18 S N 0.609 116.263 115.700 -0.077 0.000 2.559 18 S HA 0.196 4.603 4.470 -0.105 0.000 0.226 18 S C 1.011 175.577 174.600 -0.057 0.000 1.000 18 S CA 0.726 58.891 58.200 -0.059 0.000 0.948 18 S CB 0.066 63.237 63.200 -0.047 0.000 0.870 18 S HN 0.979 nan 8.310 nan 0.000 0.497 19 T N -1.201 113.318 114.554 -0.058 0.000 2.980 19 T HA 0.437 4.724 4.350 -0.105 0.000 0.252 19 T C 0.509 175.190 174.700 -0.032 0.000 0.962 19 T CA -0.331 61.740 62.100 -0.048 0.000 0.932 19 T CB -0.621 68.234 68.868 -0.020 0.000 1.188 19 T HN 0.282 nan 8.240 nan 0.000 0.500 20 I N 3.046 123.592 120.570 -0.040 0.000 2.845 20 I HA 0.052 4.159 4.170 -0.105 0.000 0.296 20 I C 0.016 176.144 176.117 0.019 0.000 1.216 20 I CA 0.474 61.763 61.300 -0.018 0.000 1.438 20 I CB 0.416 38.356 38.000 -0.101 0.000 1.342 20 I HN 0.316 nan 8.210 nan 0.000 0.577 21 Q N 4.567 124.424 119.800 0.094 0.000 2.394 21 Q HA 0.403 4.680 4.340 -0.105 0.000 0.273 21 Q C -0.648 175.441 176.000 0.148 0.000 1.089 21 Q CA -0.754 55.107 55.803 0.097 0.000 0.812 21 Q CB 1.933 30.712 28.738 0.068 0.000 1.353 21 Q HN 0.506 nan 8.270 nan 0.000 0.438 22 T N 2.820 117.454 114.554 0.134 0.000 2.851 22 T HA 0.498 4.785 4.350 -0.105 0.000 0.298 22 T C 0.619 175.394 174.700 0.125 0.000 0.977 22 T CA -0.117 62.066 62.100 0.138 0.000 1.126 22 T CB -0.058 68.878 68.868 0.113 0.000 0.916 22 T HN 0.484 nan 8.240 nan 0.000 0.529 23 I N -0.458 120.190 120.570 0.131 0.000 3.108 23 I HA 0.945 5.052 4.170 -0.105 0.000 0.312 23 I C 0.315 176.493 176.117 0.100 0.000 1.095 23 I CA -1.447 59.930 61.300 0.129 0.000 1.000 23 I CB 1.940 40.030 38.000 0.150 0.000 1.229 23 I HN 0.623 nan 8.210 nan 0.000 0.454 24 G N 0.634 109.490 108.800 0.093 0.000 2.461 24 G HA2 0.627 4.524 3.960 -0.105 0.000 0.329 24 G HA3 0.627 4.524 3.960 -0.105 0.000 0.329 24 G C -0.539 174.411 174.900 0.083 0.000 1.170 24 G CA -0.347 44.793 45.100 0.068 0.000 0.935 24 G HN 0.904 nan 8.290 nan 0.000 0.492 25 T N -2.636 111.937 114.554 0.031 0.000 2.950 25 T HA 0.450 4.737 4.350 -0.105 0.000 0.288 25 T C 1.193 175.917 174.700 0.041 0.000 1.035 25 T CA -0.239 61.879 62.100 0.030 0.000 1.028 25 T CB 1.670 70.425 68.868 -0.188 0.000 1.109 25 T HN 0.212 nan 8.240 nan 0.000 0.514 26 S N 0.438 116.182 115.700 0.073 0.000 2.507 26 S HA -0.029 4.378 4.470 -0.105 0.000 0.235 26 S C 1.052 175.670 174.600 0.031 0.000 0.988 26 S CA 1.061 59.296 58.200 0.059 0.000 0.944 26 S CB -0.549 62.697 63.200 0.077 0.000 0.762 26 S HN 0.944 nan 8.310 nan 0.000 0.526 27 D N -0.119 120.287 120.400 0.010 0.000 2.339 27 D HA 0.358 4.935 4.640 -0.105 0.000 0.217 27 D C 1.205 177.502 176.300 -0.006 0.000 1.050 27 D CA 0.496 54.496 54.000 -0.000 0.000 0.856 27 D CB -0.223 40.571 40.800 -0.011 0.000 0.922 27 D HN 0.271 nan 8.370 nan 0.000 0.518 28 G N -0.759 108.038 108.800 -0.004 0.000 2.157 28 G HA2 -0.150 3.747 3.960 -0.105 0.000 0.239 28 G HA3 -0.150 3.747 3.960 -0.105 0.000 0.239 28 G C 0.612 175.507 174.900 -0.009 0.000 0.982 28 G CA -0.256 44.843 45.100 -0.002 0.000 0.650 28 G HN 0.745 nan 8.290 nan 0.000 0.527 29 G N -0.661 108.125 108.800 -0.024 0.000 2.543 29 G HA2 0.706 4.603 3.960 -0.105 0.000 0.290 29 G HA3 0.706 4.603 3.960 -0.105 0.000 0.290 29 G C -0.019 174.871 174.900 -0.016 0.000 1.310 29 G CA 0.581 45.666 45.100 -0.025 0.000 1.025 29 G HN 0.919 nan 8.290 nan 0.000 0.502 30 S N -2.365 113.334 115.700 -0.001 0.000 2.667 30 S HA 0.919 5.326 4.470 -0.105 0.000 0.292 30 S C 0.156 174.783 174.600 0.046 0.000 1.126 30 S CA 0.050 58.267 58.200 0.028 0.000 0.881 30 S CB 1.994 65.219 63.200 0.041 0.000 1.132 30 S HN 1.372 nan 8.310 nan 0.000 0.492 31 G N 0.110 108.964 108.800 0.089 0.000 2.500 31 G HA2 0.516 4.413 3.960 -0.105 0.000 0.299 31 G HA3 0.516 4.413 3.960 -0.105 0.000 0.299 31 G C -2.200 172.801 174.900 0.169 0.000 1.242 31 G CA -0.520 44.661 45.100 0.136 0.000 0.859 31 G HN 0.508 nan 8.290 nan 0.000 0.481 32 I N 1.307 121.987 120.570 0.183 0.000 2.465 32 I HA 0.696 4.803 4.170 -0.105 0.000 0.291 32 I C 0.645 176.806 176.117 0.074 0.000 1.014 32 I CA -0.251 61.136 61.300 0.146 0.000 1.093 32 I CB 0.849 38.942 38.000 0.156 0.000 1.267 32 I HN 0.878 nan 8.210 nan 0.000 0.431 33 G N 3.658 112.487 108.800 0.048 0.000 3.086 33 G HA2 0.525 4.423 3.960 -0.105 0.000 0.282 33 G HA3 0.525 4.423 3.960 -0.105 0.000 0.282 33 G C -1.055 173.827 174.900 -0.030 0.000 1.343 33 G CA -0.573 44.474 45.100 -0.088 0.000 0.895 33 G HN 0.510 nan 8.290 nan 0.000 0.557 34 Y N -1.537 118.650 120.300 -0.189 0.000 3.589 34 Y HA -0.189 4.298 4.550 -0.105 0.000 0.218 34 Y C 0.803 176.598 175.900 -0.176 0.000 1.234 34 Y CA 0.123 58.106 58.100 -0.195 0.000 1.576 34 Y CB -1.957 36.412 38.460 -0.152 0.000 1.487 34 Y HN 0.318 nan 8.280 nan 0.000 0.616 35 I N 1.170 121.653 120.570 -0.144 0.000 2.474 35 I HA 0.146 4.253 4.170 -0.105 0.000 0.287 35 I C 0.636 176.697 176.117 -0.093 0.000 1.048 35 I CA 0.063 61.253 61.300 -0.183 0.000 1.383 35 I CB 0.884 38.645 38.000 -0.400 0.000 1.412 35 I HN 0.201 nan 8.210 nan 0.000 0.531 36 E N 3.505 123.676 120.200 -0.047 0.000 2.299 36 E HA 0.257 4.544 4.350 -0.105 0.000 0.265 36 E C -0.799 175.830 176.600 0.048 0.000 0.911 36 E CA -0.860 55.542 56.400 0.003 0.000 0.789 36 E CB 2.000 31.699 29.700 -0.001 0.000 1.246 36 E HN 0.522 nan 8.360 nan 0.000 0.427 37 S N 0.071 115.810 115.700 0.065 0.000 2.593 37 S HA 0.156 4.563 4.470 -0.105 0.000 0.300 37 S C 1.113 175.766 174.600 0.087 0.000 1.267 37 S CA 1.391 59.645 58.200 0.090 0.000 1.065 37 S CB -0.313 62.929 63.200 0.069 0.000 0.807 37 S HN 0.826 nan 8.310 nan 0.000 0.499 38 G N 4.058 112.932 108.800 0.125 0.000 2.199 38 G HA2 -0.202 3.695 3.960 -0.105 0.000 0.254 38 G HA3 -0.202 3.695 3.960 -0.105 0.000 0.254 38 G C -0.173 174.813 174.900 0.144 0.000 0.982 38 G CA 0.185 45.362 45.100 0.128 0.000 0.632 38 G HN 0.722 nan 8.290 nan 0.000 0.529 39 D N 0.149 120.628 120.400 0.131 0.000 2.368 39 D HA 0.552 5.129 4.640 -0.105 0.000 0.240 39 D C 0.434 176.906 176.300 0.288 0.000 1.169 39 D CA 0.916 54.959 54.000 0.073 0.000 0.906 39 D CB 0.422 41.234 40.800 0.021 0.000 1.187 39 D HN 0.645 nan 8.370 nan 0.000 0.435 40 Y N -1.869 118.551 120.300 0.200 0.000 2.571 40 Y HA 0.603 5.096 4.550 -0.095 0.000 0.341 40 Y C -1.611 174.376 175.900 0.145 0.000 1.076 40 Y CA -1.300 56.956 58.100 0.260 0.000 1.029 40 Y CB 0.691 39.282 38.460 0.217 0.000 1.308 40 Y HN 0.149 nan 8.280 nan 0.000 0.461 41 L N 3.090 124.566 121.223 0.421 0.000 2.325 41 L HA 0.815 5.092 4.340 -0.105 0.000 0.278 41 L C -0.898 175.969 176.870 -0.005 0.000 1.023 41 L CA -1.388 53.513 54.840 0.102 0.000 0.811 41 L CB 1.970 44.162 42.059 0.222 0.000 1.249 41 L HN 0.585 nan 8.230 nan 0.000 0.431 42 V N 2.315 122.033 119.914 -0.325 0.000 2.448 42 V HA 0.444 4.501 4.120 -0.105 0.000 0.295 42 V C -0.850 174.878 176.094 -0.610 0.000 1.025 42 V CA -0.454 61.574 62.300 -0.454 0.000 0.859 42 V CB 1.501 33.090 31.823 -0.391 0.000 0.988 42 V HN 0.393 nan 8.190 nan 0.000 0.431 43 F N 2.440 122.401 119.950 0.018 0.000 2.434 43 F HA 0.469 4.927 4.527 -0.114 0.000 0.355 43 F C 0.535 176.367 175.800 0.053 0.000 1.115 43 F CA -0.681 57.386 58.000 0.112 0.000 1.010 43 F CB 0.845 39.991 39.000 0.244 0.000 1.234 43 F HN 0.439 nan 8.300 nan 0.000 0.439 44 N N 3.563 122.346 118.700 0.138 0.000 2.530 44 N HA 0.242 4.919 4.740 -0.105 0.000 0.273 44 N C -0.324 175.263 175.510 0.129 0.000 1.173 44 N CA -0.417 52.697 53.050 0.105 0.000 0.967 44 N CB 0.394 38.920 38.487 0.065 0.000 1.109 44 N HN 0.293 nan 8.380 nan 0.000 0.453 45 K N 0.553 121.028 120.400 0.124 0.000 3.125 45 K HA -0.135 4.122 4.320 -0.105 0.000 0.268 45 K C -1.023 175.631 176.600 0.089 0.000 1.078 45 K CA 0.462 56.807 56.287 0.096 0.000 0.775 45 K CB -1.728 30.809 32.500 0.063 0.000 1.253 45 K HN 0.502 nan 8.250 nan 0.000 0.486 46 I N 1.247 121.889 120.570 0.120 0.000 2.421 46 I HA 0.027 4.134 4.170 -0.105 0.000 0.291 46 I C 0.962 177.080 176.117 0.001 0.000 1.089 46 I CA -0.375 60.926 61.300 0.002 0.000 1.354 46 I CB 0.329 38.276 38.000 -0.089 0.000 1.413 46 I HN 0.135 nan 8.210 nan 0.000 0.513 47 N N 6.076 124.754 118.700 -0.037 0.000 2.401 47 N HA 0.102 4.779 4.740 -0.105 0.000 0.255 47 N C 0.424 175.905 175.510 -0.048 0.000 1.110 47 N CA -0.126 52.940 53.050 0.027 0.000 0.949 47 N CB 0.549 39.047 38.487 0.019 0.000 1.110 47 N HN 0.268 nan 8.380 nan 0.000 0.490 48 F N 2.170 122.122 119.950 0.003 0.000 2.811 48 F HA 0.141 4.606 4.527 -0.104 0.000 0.301 48 F C 2.076 177.880 175.800 0.007 0.000 1.151 48 F CA 0.550 58.532 58.000 -0.030 0.000 1.412 48 F CB -0.368 38.590 39.000 -0.069 0.000 1.113 48 F HN 0.678 nan 8.300 nan 0.000 0.579 49 G N 0.870 109.758 108.800 0.146 0.000 2.646 49 G HA2 -0.483 3.414 3.960 -0.105 0.000 0.324 49 G HA3 -0.483 3.414 3.960 -0.105 0.000 0.324 49 G C 1.451 176.406 174.900 0.092 0.000 1.195 49 G CA 0.920 46.073 45.100 0.089 0.000 0.976 49 G HN 0.302 nan 8.290 nan 0.000 0.546 50 N N 2.303 121.052 118.700 0.081 0.000 2.124 50 N HA 0.301 4.978 4.740 -0.105 0.000 0.188 50 N C 1.050 176.608 175.510 0.080 0.000 1.045 50 N CA 2.059 55.151 53.050 0.068 0.000 0.846 50 N CB -0.244 38.277 38.487 0.056 0.000 1.020 50 N HN 1.367 nan 8.380 nan 0.000 0.432 51 G N -1.626 107.233 108.800 0.100 0.000 2.702 51 G HA2 0.651 4.548 3.960 -0.105 0.000 0.296 51 G HA3 0.651 4.548 3.960 -0.105 0.000 0.296 51 G C -1.993 172.995 174.900 0.146 0.000 1.463 51 G CA 0.028 45.190 45.100 0.104 0.000 0.890 51 G HN 0.315 nan 8.290 nan 0.000 0.534 52 A N 0.598 123.513 122.820 0.160 0.000 2.414 52 A HA 0.697 4.954 4.320 -0.105 0.000 0.286 52 A C 0.158 177.848 177.584 0.177 0.000 1.073 52 A CA -0.392 51.784 52.037 0.231 0.000 0.727 52 A CB 0.668 19.903 19.000 0.392 0.000 1.215 52 A HN 1.119 nan 8.150 nan 0.000 0.430 53 N N 0.860 119.664 118.700 0.172 0.000 2.238 53 N HA 0.231 4.909 4.740 -0.105 0.000 0.235 53 N C -0.223 175.388 175.510 0.169 0.000 1.209 53 N CA -0.017 53.115 53.050 0.137 0.000 0.879 53 N CB 0.868 39.406 38.487 0.085 0.000 1.136 53 N HN 0.349 nan 8.380 nan 0.000 0.517 54 S N 0.290 116.138 115.700 0.246 0.000 2.541 54 S HA 0.556 4.963 4.470 -0.105 0.000 0.271 54 S C -2.128 172.678 174.600 0.344 0.000 1.133 54 S CA -0.662 57.680 58.200 0.237 0.000 0.876 54 S CB 1.313 64.604 63.200 0.152 0.000 1.105 54 S HN 0.297 nan 8.310 nan 0.000 0.470 55 F N 3.506 123.499 119.950 0.072 0.000 2.539 55 F HA 0.727 5.230 4.527 -0.041 0.000 0.318 55 F C -0.751 175.008 175.800 -0.068 0.000 1.135 55 F CA -0.471 57.477 58.000 -0.088 0.000 0.915 55 F CB 1.425 40.361 39.000 -0.108 0.000 1.176 55 F HN 0.569 nan 8.300 nan 0.000 0.440 56 K N 4.747 124.745 120.400 -0.669 0.000 2.397 56 K HA 0.875 5.132 4.320 -0.105 0.000 0.253 56 K C -1.768 174.396 176.600 -0.727 0.000 0.932 56 K CA -0.704 55.287 56.287 -0.493 0.000 0.795 56 K CB 1.799 34.179 32.500 -0.200 0.000 1.159 56 K HN 0.771 nan 8.250 nan 0.000 0.424 57 A N 3.519 126.034 122.820 -0.508 0.000 2.386 57 A HA 0.546 4.803 4.320 -0.105 0.000 0.311 57 A C -1.226 176.221 177.584 -0.229 0.000 1.068 57 A CA -0.838 51.000 52.037 -0.332 0.000 0.743 57 A CB 1.310 20.194 19.000 -0.193 0.000 1.258 57 A HN 0.814 nan 8.150 nan 0.000 0.429 58 R N 1.406 121.676 120.500 -0.384 0.000 2.196 58 R HA 0.526 4.803 4.340 -0.105 0.000 0.340 58 R C -0.827 175.456 176.300 -0.028 0.000 1.043 58 R CA -0.091 55.802 56.100 -0.346 0.000 0.883 58 R CB 0.266 30.037 30.300 -0.881 0.000 1.078 58 R HN 0.797 nan 8.270 nan 0.000 0.462 59 V N 0.639 120.616 119.914 0.104 0.000 2.962 59 V HA 0.959 5.017 4.120 -0.105 0.000 0.313 59 V C -0.898 175.140 176.094 -0.094 0.000 1.099 59 V CA -1.068 61.301 62.300 0.116 0.000 0.971 59 V CB 1.881 33.741 31.823 0.062 0.000 1.028 59 V HN 0.791 nan 8.190 nan 0.000 0.430 60 A N 1.711 124.325 122.820 -0.343 0.000 2.414 60 A HA 0.950 5.207 4.320 -0.105 0.000 0.306 60 A C -0.454 176.937 177.584 -0.322 0.000 1.054 60 A CA -0.248 51.454 52.037 -0.559 0.000 0.724 60 A CB 1.946 20.239 19.000 -1.177 0.000 1.267 60 A HN 1.756 nan 8.150 nan 0.000 0.418 61 S N 0.371 115.807 115.700 -0.440 0.000 2.572 61 S HA 0.590 4.997 4.470 -0.105 0.000 0.274 61 S C 0.299 174.249 174.600 -1.083 0.000 1.150 61 S CA 0.248 58.025 58.200 -0.707 0.000 0.944 61 S CB 1.348 64.316 63.200 -0.387 0.000 1.071 61 S HN 1.680 nan 8.310 nan 0.000 0.479 62 G N 2.115 109.577 108.800 -2.230 0.000 3.502 62 G HA2 0.542 4.439 3.960 -0.105 0.000 0.267 62 G HA3 0.542 4.439 3.960 -0.105 0.000 0.267 62 G C 0.411 174.798 174.900 -0.855 0.000 1.090 62 G CA 0.230 44.389 45.100 -1.568 0.000 0.795 62 G HN 1.016 nan 8.290 nan 0.000 0.535 63 A N 0.952 123.376 122.820 -0.661 0.000 2.351 63 A HA 0.481 4.738 4.320 -0.105 0.000 0.257 63 A C 0.952 178.474 177.584 -0.103 0.000 1.087 63 A CA 0.126 52.092 52.037 -0.119 0.000 0.798 63 A CB 0.577 19.596 19.000 0.032 0.000 1.033 63 A HN 0.242 nan 8.150 nan 0.000 0.488 64 D N -0.415 119.974 120.400 -0.017 0.000 2.368 64 D HA 0.128 4.705 4.640 -0.105 0.000 0.218 64 D C 0.292 176.586 176.300 -0.010 0.000 1.112 64 D CA 0.571 54.555 54.000 -0.026 0.000 0.834 64 D CB -0.250 40.544 40.800 -0.010 0.000 0.953 64 D HN 0.480 nan 8.370 nan 0.000 0.505 65 T N -3.159 111.396 114.554 0.002 0.000 2.896 65 T HA 0.632 4.919 4.350 -0.105 0.000 0.297 65 T C -3.016 171.688 174.700 0.008 0.000 1.108 65 T CA -1.757 60.347 62.100 0.007 0.000 1.004 65 T CB 2.073 70.954 68.868 0.023 0.000 1.159 65 T HN -0.218 nan 8.240 nan 0.000 0.499 66 P HA 0.386 nan 4.420 nan 0.000 0.275 66 P C -0.683 176.640 177.300 0.039 0.000 1.228 66 P CA -0.175 62.933 63.100 0.013 0.000 0.786 66 P CB 0.534 32.239 31.700 0.008 0.000 0.927 67 T N 2.269 116.858 114.554 0.057 0.000 2.779 67 T HA 0.296 4.583 4.350 -0.105 0.000 0.280 67 T C -0.111 174.640 174.700 0.085 0.000 0.987 67 T CA -0.464 61.695 62.100 0.098 0.000 0.966 67 T CB 0.077 69.036 68.868 0.152 0.000 0.933 67 T HN 0.302 nan 8.240 nan 0.000 0.442 68 N N 2.697 121.436 118.700 0.065 0.000 2.455 68 N HA 0.444 5.121 4.740 -0.105 0.000 0.280 68 N C -0.650 174.849 175.510 -0.019 0.000 1.055 68 N CA -0.447 52.615 53.050 0.019 0.000 0.961 68 N CB 1.235 39.721 38.487 -0.002 0.000 1.121 68 N HN 0.497 nan 8.380 nan 0.000 0.476 69 I N 2.187 122.705 120.570 -0.087 0.000 2.371 69 I HA 0.131 4.238 4.170 -0.105 0.000 0.282 69 I C -0.041 175.899 176.117 -0.294 0.000 1.031 69 I CA -0.532 60.595 61.300 -0.288 0.000 1.180 69 I CB 0.737 38.593 38.000 -0.240 0.000 1.336 69 I HN 0.362 nan 8.210 nan 0.000 0.467 70 Q N 6.212 125.842 119.800 -0.283 0.000 2.288 70 Q HA 0.468 4.745 4.340 -0.105 0.000 0.254 70 Q C -0.866 174.969 176.000 -0.275 0.000 0.932 70 Q CA -0.319 55.347 55.803 -0.228 0.000 0.902 70 Q CB 1.917 30.565 28.738 -0.151 0.000 1.203 70 Q HN 0.566 nan 8.270 nan 0.000 0.415 71 L N 3.809 124.880 121.223 -0.254 0.000 2.295 71 L HA 0.493 4.770 4.340 -0.105 0.000 0.281 71 L C -0.164 176.636 176.870 -0.117 0.000 1.018 71 L CA -0.569 54.136 54.840 -0.226 0.000 0.841 71 L CB 0.532 42.404 42.059 -0.311 0.000 1.218 71 L HN 0.355 nan 8.230 nan 0.000 0.424 72 R N 4.232 124.704 120.500 -0.046 0.000 2.637 72 R HA 0.689 4.966 4.340 -0.105 0.000 0.291 72 R C -0.932 175.400 176.300 0.053 0.000 0.963 72 R CA -0.835 55.242 56.100 -0.039 0.000 0.901 72 R CB 2.755 33.008 30.300 -0.079 0.000 1.160 72 R HN 0.519 nan 8.270 nan 0.000 0.457 73 L N 0.725 121.937 121.223 -0.019 0.000 2.317 73 L HA 0.415 4.692 4.340 -0.105 0.000 0.281 73 L C 1.297 178.201 176.870 0.056 0.000 1.024 73 L CA -0.063 54.797 54.840 0.033 0.000 0.810 73 L CB 1.728 43.687 42.059 -0.168 0.000 1.240 73 L HN 0.971 nan 8.230 nan 0.000 0.427 74 G N 2.418 111.332 108.800 0.190 0.000 2.417 74 G HA2 -0.298 3.599 3.960 -0.105 0.000 0.233 74 G HA3 -0.298 3.599 3.960 -0.105 0.000 0.233 74 G C 0.140 175.031 174.900 -0.014 0.000 1.103 74 G CA 0.320 45.499 45.100 0.131 0.000 0.647 74 G HN 0.907 nan 8.290 nan 0.000 0.512 75 S N -1.327 114.130 115.700 -0.405 0.000 2.611 75 S HA 0.673 5.080 4.470 -0.105 0.000 0.268 75 S C -2.610 171.295 174.600 -1.159 0.000 1.156 75 S CA -0.262 57.370 58.200 -0.945 0.000 0.817 75 S CB 1.930 64.877 63.200 -0.422 0.000 1.122 75 S HN 0.025 nan 8.310 nan 0.000 0.466 76 P HA 0.038 nan 4.420 nan 0.000 0.222 76 P C 1.032 178.103 177.300 -0.381 0.000 1.147 76 P CA 1.381 64.017 63.100 -0.773 0.000 0.790 76 P CB -0.285 30.950 31.700 -0.775 0.000 0.780 77 T N -4.832 109.533 114.554 -0.316 0.000 3.174 77 T HA 0.440 4.727 4.350 -0.105 0.000 0.269 77 T C 0.957 175.556 174.700 -0.169 0.000 1.017 77 T CA -0.405 61.582 62.100 -0.188 0.000 0.899 77 T CB -0.343 68.446 68.868 -0.132 0.000 1.077 77 T HN -0.042 nan 8.240 nan 0.000 0.552 78 G N 1.114 109.789 108.800 -0.208 0.000 2.570 78 G HA2 0.398 4.295 3.960 -0.105 0.000 0.276 78 G HA3 0.398 4.295 3.960 -0.105 0.000 0.276 78 G C -0.125 174.704 174.900 -0.119 0.000 1.346 78 G CA -0.656 44.354 45.100 -0.150 0.000 1.034 78 G HN 0.302 nan 8.290 nan 0.000 0.512 79 T N 1.034 115.525 114.554 -0.104 0.000 2.800 79 T HA 0.005 4.292 4.350 -0.105 0.000 0.283 79 T C 0.427 175.056 174.700 -0.117 0.000 0.999 79 T CA 0.252 62.288 62.100 -0.108 0.000 1.176 79 T CB 0.043 68.838 68.868 -0.122 0.000 0.973 79 T HN 0.249 nan 8.240 nan 0.000 0.519 80 L N 6.725 127.884 121.223 -0.105 0.000 2.295 80 L HA 0.304 4.581 4.340 -0.105 0.000 0.288 80 L C 1.314 178.119 176.870 -0.108 0.000 1.079 80 L CA -0.243 54.534 54.840 -0.105 0.000 0.830 80 L CB 0.233 42.239 42.059 -0.089 0.000 1.200 80 L HN 0.769 nan 8.230 nan 0.000 0.438 81 I N 1.549 122.045 120.570 -0.123 0.000 3.427 81 I HA 0.409 4.516 4.170 -0.105 0.000 0.288 81 I C 0.681 176.749 176.117 -0.081 0.000 1.249 81 I CA 0.214 61.443 61.300 -0.117 0.000 1.421 81 I CB 0.263 38.166 38.000 -0.162 0.000 1.086 81 I HN 0.576 nan 8.210 nan 0.000 0.448 82 G N 0.114 108.856 108.800 -0.096 0.000 2.322 82 G HA2 0.467 4.364 3.960 -0.105 0.000 0.295 82 G HA3 0.467 4.364 3.960 -0.105 0.000 0.295 82 G C -1.376 173.447 174.900 -0.128 0.000 1.369 82 G CA -0.427 44.623 45.100 -0.084 0.000 0.821 82 G HN -0.042 nan 8.290 nan 0.000 0.536 83 T N 0.497 114.991 114.554 -0.099 0.000 3.109 83 T HA 0.463 4.750 4.350 -0.105 0.000 0.311 83 T C -1.125 173.541 174.700 -0.056 0.000 1.011 83 T CA -0.370 61.666 62.100 -0.107 0.000 1.026 83 T CB 1.568 70.392 68.868 -0.072 0.000 1.047 83 T HN 0.712 nan 8.240 nan 0.000 0.448 84 L N 3.945 125.136 121.223 -0.055 0.000 2.265 84 L HA 0.574 4.851 4.340 -0.105 0.000 0.288 84 L C -0.069 176.821 176.870 0.033 0.000 1.058 84 L CA 0.360 55.230 54.840 0.049 0.000 0.809 84 L CB 0.800 42.973 42.059 0.190 0.000 1.179 84 L HN 0.593 nan 8.230 nan 0.000 0.429 85 T N 4.877 119.451 114.554 0.034 0.000 2.749 85 T HA 0.523 4.810 4.350 -0.105 0.000 0.287 85 T C -0.518 174.201 174.700 0.032 0.000 0.970 85 T CA -0.358 61.759 62.100 0.028 0.000 0.980 85 T CB 1.072 69.949 68.868 0.015 0.000 0.924 85 T HN 0.330 nan 8.240 nan 0.000 0.456 86 V N 3.179 123.115 119.914 0.037 0.000 2.350 86 V HA 0.681 4.738 4.120 -0.105 0.000 0.285 86 V C 0.468 176.558 176.094 -0.007 0.000 1.014 86 V CA -0.958 61.355 62.300 0.021 0.000 0.831 86 V CB 0.905 32.755 31.823 0.045 0.000 1.000 86 V HN 1.080 nan 8.190 nan 0.000 0.433 87 A N 3.461 126.263 122.820 -0.031 0.000 2.240 87 A HA 0.706 4.963 4.320 -0.105 0.000 0.292 87 A C 0.721 178.239 177.584 -0.109 0.000 1.121 87 A CA -0.199 51.804 52.037 -0.057 0.000 0.851 87 A CB 0.680 19.651 19.000 -0.048 0.000 1.167 87 A HN 0.888 nan 8.150 nan 0.000 0.503 88 S N -0.942 114.671 115.700 -0.145 0.000 2.558 88 S HA 0.140 4.548 4.470 -0.105 0.000 0.293 88 S C 1.245 175.731 174.600 -0.190 0.000 1.292 88 S CA 0.506 58.573 58.200 -0.222 0.000 1.063 88 S CB 0.028 63.096 63.200 -0.219 0.000 0.831 88 S HN 1.243 nan 8.310 nan 0.000 0.499 89 T N 1.570 115.981 114.554 -0.238 0.000 3.069 89 T HA 0.467 4.754 4.350 -0.105 0.000 0.252 89 T C 1.330 175.919 174.700 -0.184 0.000 1.053 89 T CA 0.438 62.425 62.100 -0.189 0.000 0.964 89 T CB 0.081 68.826 68.868 -0.204 0.000 1.005 89 T HN 1.512 nan 8.240 nan 0.000 0.532 90 G N -0.340 108.327 108.800 -0.221 0.000 2.284 90 G HA2 0.292 4.189 3.960 -0.105 0.000 0.201 90 G HA3 0.292 4.189 3.960 -0.105 0.000 0.201 90 G C 0.414 175.176 174.900 -0.230 0.000 0.998 90 G CA -0.441 44.549 45.100 -0.184 0.000 0.651 90 G HN 1.521 nan 8.290 nan 0.000 0.489 91 G N -2.269 106.327 108.800 -0.340 0.000 2.325 91 G HA2 0.395 4.292 3.960 -0.105 0.000 0.297 91 G HA3 0.395 4.292 3.960 -0.105 0.000 0.297 91 G C 0.020 174.649 174.900 -0.452 0.000 1.448 91 G CA 0.162 45.029 45.100 -0.387 0.000 0.838 91 G HN 0.431 nan 8.290 nan 0.000 0.579 92 W N -0.064 121.147 121.300 -0.148 0.000 2.525 92 W HA 0.109 4.703 4.660 -0.109 0.000 0.259 92 W C 1.646 178.020 176.519 -0.241 0.000 1.253 92 W CA 0.484 57.710 57.345 -0.198 0.000 1.262 92 W CB 0.322 29.689 29.460 -0.156 0.000 1.122 92 W HN 0.358 nan 8.180 nan 0.000 0.607 93 N N -0.006 118.700 118.700 0.009 0.000 2.234 93 N HA 0.027 4.704 4.740 -0.105 0.000 0.227 93 N C -0.703 174.800 175.510 -0.011 0.000 1.151 93 N CA 0.247 53.320 53.050 0.039 0.000 0.865 93 N CB -0.158 38.414 38.487 0.142 0.000 1.066 93 N HN 0.079 nan 8.380 nan 0.000 0.515 94 N N 1.148 119.737 118.700 -0.185 0.000 2.609 94 N HA 0.140 4.817 4.740 -0.105 0.000 0.234 94 N C -0.859 174.519 175.510 -0.220 0.000 1.001 94 N CA -0.191 52.789 53.050 -0.118 0.000 0.926 94 N CB 0.442 38.858 38.487 -0.119 0.000 1.130 94 N HN 0.089 nan 8.380 nan 0.000 0.510 95 Y N 0.842 121.123 120.300 -0.031 0.000 2.299 95 Y HA 0.233 4.719 4.550 -0.107 0.000 0.326 95 Y C 0.952 176.820 175.900 -0.053 0.000 1.164 95 Y CA -0.024 58.048 58.100 -0.046 0.000 1.234 95 Y CB 1.193 39.623 38.460 -0.050 0.000 1.219 95 Y HN 0.266 nan 8.280 nan 0.000 0.497 96 E N 1.250 121.482 120.200 0.055 0.000 2.393 96 E HA 0.315 4.602 4.350 -0.105 0.000 0.273 96 E C -1.408 175.190 176.600 -0.003 0.000 0.918 96 E CA -1.109 55.300 56.400 0.015 0.000 0.773 96 E CB 2.027 31.713 29.700 -0.023 0.000 1.275 96 E HN 0.548 nan 8.360 nan 0.000 0.451 97 E N 1.881 122.071 120.200 -0.015 0.000 2.146 97 E HA 0.251 4.538 4.350 -0.105 0.000 0.282 97 E C -0.757 175.821 176.600 -0.036 0.000 0.989 97 E CA -0.537 55.838 56.400 -0.042 0.000 0.799 97 E CB 0.952 30.637 29.700 -0.024 0.000 1.088 97 E HN 0.002 nan 8.360 nan 0.000 0.397 98 K N 1.628 121.999 120.400 -0.049 0.000 2.316 98 K HA 0.546 4.803 4.320 -0.105 0.000 0.251 98 K C -0.831 175.748 176.600 -0.035 0.000 0.934 98 K CA -0.745 55.526 56.287 -0.026 0.000 0.802 98 K CB 2.213 34.710 32.500 -0.005 0.000 1.171 98 K HN 0.349 nan 8.250 nan 0.000 0.426 99 S N 0.548 116.248 115.700 0.001 0.000 2.568 99 S HA 0.650 5.057 4.470 -0.105 0.000 0.293 99 S C -0.480 174.167 174.600 0.079 0.000 1.089 99 S CA -0.836 57.378 58.200 0.024 0.000 0.945 99 S CB 1.254 64.462 63.200 0.013 0.000 1.077 99 S HN 0.809 nan 8.310 nan 0.000 0.485 100 C N 0.300 119.683 119.300 0.139 0.000 2.994 100 C HA 0.914 5.311 4.460 -0.105 0.000 0.304 100 C C 0.287 175.359 174.990 0.136 0.000 1.273 100 C CA -1.091 58.002 59.018 0.125 0.000 1.537 100 C CB 0.777 28.591 27.740 0.123 0.000 2.001 100 C HN 0.904 nan 8.230 nan 0.000 0.471 101 S N 1.539 117.294 115.700 0.093 0.000 2.580 101 S HA 0.689 5.096 4.470 -0.105 0.000 0.274 101 S C -0.279 174.375 174.600 0.090 0.000 1.329 101 S CA -0.369 57.886 58.200 0.092 0.000 1.036 101 S CB 0.336 63.571 63.200 0.058 0.000 0.919 101 S HN 1.410 nan 8.310 nan 0.000 0.515 102 I N -1.317 119.316 120.570 0.104 0.000 2.892 102 I HA 0.596 4.703 4.170 -0.105 0.000 0.306 102 I C -0.010 176.125 176.117 0.031 0.000 1.078 102 I CA -1.141 60.202 61.300 0.071 0.000 1.032 102 I CB 2.016 40.097 38.000 0.135 0.000 1.229 102 I HN 0.711 nan 8.210 nan 0.000 0.435 103 T N 0.704 115.248 114.554 -0.017 0.000 2.867 103 T HA 0.074 4.361 4.350 -0.105 0.000 0.297 103 T C 0.156 174.823 174.700 -0.055 0.000 0.989 103 T CA -0.234 61.842 62.100 -0.040 0.000 1.159 103 T CB -0.195 68.630 68.868 -0.071 0.000 0.928 103 T HN 0.768 nan 8.240 nan 0.000 0.538 104 N N 2.649 121.330 118.700 -0.032 0.000 2.359 104 N HA 0.068 4.745 4.740 -0.105 0.000 0.261 104 N C -0.709 174.745 175.510 -0.094 0.000 1.267 104 N CA 0.498 53.531 53.050 -0.028 0.000 0.864 104 N CB 0.316 38.799 38.487 -0.006 0.000 1.063 104 N HN 0.729 nan 8.380 nan 0.000 0.474 105 T N 2.244 116.720 114.554 -0.130 0.000 2.879 105 T HA 0.476 4.764 4.350 -0.105 0.000 0.290 105 T C -0.650 173.952 174.700 -0.162 0.000 0.993 105 T CA -0.784 61.135 62.100 -0.302 0.000 0.975 105 T CB 1.275 69.720 68.868 -0.705 0.000 0.981 105 T HN 0.627 nan 8.240 nan 0.000 0.439 106 T N -0.204 114.309 114.554 -0.069 0.000 2.906 106 T HA 0.892 5.179 4.350 -0.105 0.000 0.295 106 T C 0.215 175.022 174.700 0.178 0.000 1.061 106 T CA 0.044 62.193 62.100 0.081 0.000 1.000 106 T CB 1.767 70.672 68.868 0.060 0.000 1.103 106 T HN 1.354 nan 8.240 nan 0.000 0.486 107 G N 0.907 109.812 108.800 0.174 0.000 2.610 107 G HA2 0.023 3.920 3.960 -0.105 0.000 0.304 107 G HA3 0.023 3.920 3.960 -0.105 0.000 0.304 107 G C -0.889 174.018 174.900 0.011 0.000 1.309 107 G CA -0.309 44.821 45.100 0.051 0.000 0.906 107 G HN 1.040 nan 8.290 nan 0.000 0.521 108 Q N 0.506 120.143 119.800 -0.271 0.000 2.368 108 Q HA 0.601 4.878 4.340 -0.105 0.000 0.256 108 Q C -0.328 175.439 176.000 -0.390 0.000 0.980 108 Q CA -0.658 55.046 55.803 -0.165 0.000 0.887 108 Q CB 0.336 29.025 28.738 -0.082 0.000 1.221 108 Q HN 0.665 nan 8.270 nan 0.000 0.458 109 H N 2.165 121.354 119.070 0.199 0.000 2.768 109 H HA 0.262 4.766 4.556 -0.087 0.000 0.371 109 H C -1.027 174.430 175.328 0.214 0.000 1.151 109 H CA -1.095 55.054 56.048 0.169 0.000 1.165 109 H CB 1.542 31.368 29.762 0.106 0.000 1.722 109 H HN 0.603 nan 8.280 nan 0.000 0.543 110 D N 1.796 122.375 120.400 0.298 0.000 2.414 110 D HA 0.113 4.690 4.640 -0.105 0.000 0.242 110 D C -0.056 176.428 176.300 0.307 0.000 1.129 110 D CA -0.128 54.020 54.000 0.246 0.000 0.885 110 D CB 1.325 42.266 40.800 0.234 0.000 1.198 110 D HN 0.176 nan 8.370 nan 0.000 0.437 111 L N 3.040 124.407 121.223 0.240 0.000 2.333 111 L HA 0.361 4.638 4.340 -0.105 0.000 0.280 111 L C -1.776 175.187 176.870 0.155 0.000 1.004 111 L CA -0.675 54.354 54.840 0.315 0.000 0.820 111 L CB 1.047 43.370 42.059 0.439 0.000 1.247 111 L HN 0.178 nan 8.230 nan 0.000 0.416 112 Y N 5.441 125.824 120.300 0.138 0.000 2.328 112 Y HA 0.535 5.016 4.550 -0.116 0.000 0.337 112 Y C -0.442 175.469 175.900 0.019 0.000 0.966 112 Y CA -0.713 57.420 58.100 0.056 0.000 1.136 112 Y CB 1.604 39.968 38.460 -0.160 0.000 1.170 112 Y HN 0.395 nan 8.280 nan 0.000 0.470 113 L N 5.097 126.426 121.223 0.177 0.000 2.257 113 L HA 0.531 4.808 4.340 -0.105 0.000 0.290 113 L C -0.808 175.956 176.870 -0.176 0.000 1.044 113 L CA -0.877 53.895 54.840 -0.112 0.000 0.810 113 L CB 0.829 42.811 42.059 -0.129 0.000 1.193 113 L HN 0.337 nan 8.230 nan 0.000 0.425 114 V N 4.055 123.792 119.914 -0.295 0.000 2.384 114 V HA 0.419 4.477 4.120 -0.105 0.000 0.287 114 V C -0.327 175.610 176.094 -0.263 0.000 1.020 114 V CA -0.443 61.806 62.300 -0.085 0.000 0.850 114 V CB 1.522 33.345 31.823 -0.001 0.000 0.987 114 V HN 0.358 nan 8.190 nan 0.000 0.436 115 F N 2.310 122.323 119.950 0.104 0.000 2.443 115 F HA 0.381 4.869 4.527 -0.064 0.000 0.335 115 F C 1.385 177.221 175.800 0.060 0.000 1.104 115 F CA -0.400 57.644 58.000 0.073 0.000 1.013 115 F CB 2.173 41.218 39.000 0.076 0.000 1.136 115 F HN 0.534 nan 8.300 nan 0.000 0.470 116 S N 0.406 116.229 115.700 0.204 0.000 2.575 116 S HA 0.589 4.996 4.470 -0.105 0.000 0.215 116 S C 0.510 175.189 174.600 0.132 0.000 0.966 116 S CA 0.274 58.554 58.200 0.132 0.000 0.911 116 S CB -0.277 62.970 63.200 0.078 0.000 0.780 116 S HN 1.021 nan 8.310 nan 0.000 0.514 117 G N 1.092 109.996 108.800 0.173 0.000 2.340 117 G HA2 0.462 4.359 3.960 -0.105 0.000 0.299 117 G HA3 0.462 4.359 3.960 -0.105 0.000 0.299 117 G C -3.599 171.384 174.900 0.138 0.000 1.291 117 G CA -0.872 44.307 45.100 0.132 0.000 0.841 117 G HN 0.072 nan 8.290 nan 0.000 0.500 118 P HA 0.557 nan 4.420 nan 0.000 0.278 118 P C -0.740 176.688 177.300 0.213 0.000 1.238 118 P CA -0.379 62.785 63.100 0.105 0.000 0.794 118 P CB 2.135 33.905 31.700 0.116 0.000 0.955 119 V N 2.036 122.051 119.914 0.168 0.000 3.106 119 V HA 0.297 4.355 4.120 -0.105 0.000 0.280 119 V C -1.756 174.422 176.094 0.140 0.000 1.525 119 V CA -0.759 61.675 62.300 0.224 0.000 0.999 119 V CB 2.350 34.291 31.823 0.198 0.000 1.186 119 V HN 0.418 nan 8.190 nan 0.000 0.448 120 N N 4.361 123.172 118.700 0.185 0.000 2.426 120 N HA 0.636 5.313 4.740 -0.105 0.000 0.275 120 N C -0.827 174.819 175.510 0.226 0.000 1.019 120 N CA -0.076 53.067 53.050 0.155 0.000 0.941 120 N CB 2.028 40.615 38.487 0.166 0.000 1.123 120 N HN 0.792 nan 8.380 nan 0.000 0.486 121 I N 0.971 121.690 120.570 0.249 0.000 2.498 121 I HA 0.224 4.331 4.170 -0.105 0.000 0.290 121 I C 0.258 176.515 176.117 0.233 0.000 1.032 121 I CA -0.482 60.981 61.300 0.272 0.000 1.073 121 I CB 1.749 39.935 38.000 0.309 0.000 1.251 121 I HN 0.372 nan 8.210 nan 0.000 0.426 122 D N 5.844 126.309 120.400 0.107 0.000 2.320 122 D HA 0.037 4.614 4.640 -0.105 0.000 0.228 122 D C -0.624 175.726 176.300 0.084 0.000 0.978 122 D CA 1.604 55.588 54.000 -0.027 0.000 0.905 122 D CB 0.331 40.931 40.800 -0.333 0.000 1.051 122 D HN 0.478 nan 8.370 nan 0.000 0.471 123 Y N -1.630 118.698 120.300 0.046 0.000 2.725 123 Y HA 0.536 5.022 4.550 -0.106 0.000 0.333 123 Y C -1.498 174.397 175.900 -0.009 0.000 1.242 123 Y CA -2.013 56.050 58.100 -0.062 0.000 1.059 123 Y CB 0.509 38.870 38.460 -0.166 0.000 1.306 123 Y HN -0.117 nan 8.280 nan 0.000 0.454 124 F N -0.359 119.646 119.950 0.091 0.000 2.626 124 F HA 0.905 5.383 4.527 -0.080 0.000 0.311 124 F C -1.828 173.835 175.800 -0.228 0.000 1.088 124 F CA -1.843 56.024 58.000 -0.222 0.000 0.949 124 F CB 1.824 40.558 39.000 -0.444 0.000 1.322 124 F HN 0.454 nan 8.300 nan 0.000 0.461 125 I N 2.296 122.727 120.570 -0.231 0.000 2.569 125 I HA 0.377 4.484 4.170 -0.105 0.000 0.290 125 I C -1.508 174.479 176.117 -0.217 0.000 1.088 125 I CA -0.552 60.645 61.300 -0.172 0.000 1.047 125 I CB 2.149 40.097 38.000 -0.086 0.000 1.237 125 I HN 0.477 nan 8.210 nan 0.000 0.421 126 F N 3.758 123.772 119.950 0.107 0.000 2.404 126 F HA 0.507 4.955 4.527 -0.131 0.000 0.339 126 F C 0.203 176.066 175.800 0.105 0.000 1.105 126 F CA 0.006 58.111 58.000 0.175 0.000 1.087 126 F CB 1.135 40.255 39.000 0.200 0.000 1.143 126 F HN 0.407 nan 8.300 nan 0.000 0.491 127 D N -0.209 120.371 120.400 0.299 0.000 2.596 127 D HA 0.432 5.009 4.640 -0.105 0.000 0.262 127 D C -1.524 174.882 176.300 0.177 0.000 1.210 127 D CA -0.498 53.613 54.000 0.184 0.000 0.873 127 D CB 2.055 42.918 40.800 0.106 0.000 1.408 127 D HN 0.243 nan 8.370 nan 0.000 0.441 128 S N 1.259 117.033 115.700 0.124 0.000 2.520 128 S HA 0.284 4.691 4.470 -0.105 0.000 0.324 128 S C 0.323 174.968 174.600 0.075 0.000 1.069 128 S CA -0.654 57.607 58.200 0.101 0.000 1.121 128 S CB 0.613 63.864 63.200 0.085 0.000 0.971 128 S HN 0.331 nan 8.310 nan 0.000 0.463 129 N N 2.423 121.166 118.700 0.072 0.000 2.449 129 N HA 0.212 4.889 4.740 -0.105 0.000 0.191 129 N C 0.654 176.191 175.510 0.045 0.000 1.161 129 N CA 0.163 53.245 53.050 0.054 0.000 0.863 129 N CB 0.536 39.054 38.487 0.053 0.000 0.980 129 N HN 0.802 nan 8.380 nan 0.000 0.458 130 G N 0.000 108.828 108.800 0.046 0.000 5.446 130 G HA2 0.000 3.897 3.960 -0.105 0.000 0.244 130 G HA3 0.000 3.897 3.960 -0.105 0.000 0.244 130 G CA 0.000 nan 45.100 nan 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925