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 2a0f_1_D DATA FIRST_RESID 8 DATA SEQUENCE QVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNcISH AEPVSSSFAV RKRANDIALK CKYcEKEFSH NVVLAN 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.011 176.000 0.019 0.000 1.003 8 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 8 Q CB 0.000 nan 28.738 nan 0.000 1.108 9 V N 1.409 121.314 119.914 -0.016 0.000 2.653 9 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 9 V C -0.444 175.621 176.094 -0.049 0.000 1.097 9 V CA 0.638 62.928 62.300 -0.017 0.000 0.908 9 V CB 1.491 33.306 31.823 -0.012 0.000 1.024 9 V HN 0.760 nan 8.190 nan 0.000 0.435 10 E N 2.384 122.556 120.200 -0.047 0.000 3.449 10 E HA -0.263 4.087 4.350 -0.000 0.000 0.289 10 E C 0.685 177.202 176.600 -0.139 0.000 0.870 10 E CA 1.335 57.693 56.400 -0.070 0.000 0.946 10 E CB -0.924 28.744 29.700 -0.054 0.000 1.476 10 E HN 1.406 nan 8.360 nan 0.000 0.466 11 A N 0.803 123.513 122.820 -0.183 0.000 2.475 11 A HA 0.271 4.591 4.320 -0.000 0.000 0.239 11 A C 1.246 178.565 177.584 -0.441 0.000 1.087 11 A CA 0.637 52.513 52.037 -0.268 0.000 0.779 11 A CB 0.151 18.995 19.000 -0.259 0.000 1.036 11 A HN 0.324 nan 8.150 nan 0.000 0.506 12 I N -1.834 118.490 120.570 -0.410 0.000 4.512 12 I HA 0.473 4.643 4.170 -0.000 0.000 0.215 12 I C 0.783 176.624 176.117 -0.461 0.000 1.360 12 I CA -0.427 60.630 61.300 -0.404 0.000 1.370 12 I CB -0.516 37.365 38.000 -0.198 0.000 1.496 12 I HN 0.749 nan 8.210 nan 0.000 0.536 13 K N 0.114 120.435 120.400 -0.130 0.000 2.530 13 K HA 0.293 4.613 4.320 -0.000 0.000 0.218 13 K C 0.520 177.161 176.600 0.069 0.000 1.064 13 K CA -0.082 56.251 56.287 0.076 0.000 1.084 13 K CB 0.019 32.613 32.500 0.157 0.000 1.392 13 K HN 0.314 nan 8.250 nan 0.000 0.465 14 R N 0.590 121.147 120.500 0.095 0.000 2.255 14 R HA 0.367 4.707 4.340 -0.000 0.000 0.326 14 R C -0.721 175.492 176.300 -0.144 0.000 0.986 14 R CA -0.148 56.077 56.100 0.209 0.000 0.847 14 R CB 1.462 31.991 30.300 0.382 0.000 1.111 14 R HN 0.660 nan 8.270 nan 0.000 0.452 15 G N 1.786 110.072 108.800 -0.857 0.000 2.110 15 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 15 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 15 G C -0.374 173.891 174.900 -1.057 0.000 2.460 15 G CA -0.746 43.795 45.100 -0.932 0.000 0.838 15 G HN 0.438 nan 8.290 nan 0.000 0.534 16 T N 0.543 114.255 114.554 -1.404 0.000 2.946 16 T HA 0.370 4.720 4.350 -0.000 0.000 0.312 16 T C 0.483 174.994 174.700 -0.316 0.000 1.066 16 T CA 0.547 62.277 62.100 -0.616 0.000 1.138 16 T CB 0.409 69.160 68.868 -0.195 0.000 1.014 16 T HN 0.862 nan 8.240 nan 0.000 0.544 17 V N 6.722 126.528 119.914 -0.180 0.000 2.588 17 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 17 V C 0.098 176.161 176.094 -0.052 0.000 1.042 17 V CA -0.866 61.364 62.300 -0.116 0.000 0.877 17 V CB 1.868 33.628 31.823 -0.105 0.000 0.996 17 V HN 0.789 nan 8.190 nan 0.000 0.425 18 I N 3.919 124.465 120.570 -0.039 0.000 2.282 18 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 18 I C 0.020 176.159 176.117 0.038 0.000 1.090 18 I CA -0.085 61.215 61.300 0.000 0.000 1.231 18 I CB 0.171 38.165 38.000 -0.010 0.000 1.434 18 I HN 0.547 nan 8.210 nan 0.000 0.487 19 D N 3.187 123.637 120.400 0.084 0.000 2.539 19 D HA 0.206 4.846 4.640 -0.000 0.000 0.280 19 D C 0.317 176.746 176.300 0.215 0.000 1.208 19 D CA -0.448 53.632 54.000 0.134 0.000 1.088 19 D CB 0.372 41.300 40.800 0.214 0.000 1.149 19 D HN 0.454 nan 8.370 nan 0.000 0.596 20 H N -1.008 118.074 119.070 0.020 0.000 2.445 20 H HA -0.153 4.403 4.556 -0.000 0.000 0.322 20 H C -0.359 174.992 175.328 0.039 0.000 1.053 20 H CA 0.186 56.250 56.048 0.027 0.000 1.109 20 H CB -1.290 28.489 29.762 0.027 0.000 1.546 20 H HN 0.126 nan 8.280 nan 0.000 0.397 21 I N 0.528 121.165 120.570 0.110 0.000 2.385 21 I HA 0.237 4.407 4.170 -0.000 0.000 0.294 21 I C -1.629 174.528 176.117 0.065 0.000 0.988 21 I CA -2.908 58.454 61.300 0.102 0.000 1.265 21 I CB 0.937 38.999 38.000 0.103 0.000 1.388 21 I HN -0.060 nan 8.210 nan 0.000 0.480 22 P HA 0.000 nan 4.420 nan 0.000 0.265 22 P C -0.329 176.984 177.300 0.021 0.000 1.187 22 P CA -0.132 62.984 63.100 0.027 0.000 0.766 22 P CB 0.485 32.187 31.700 0.004 0.000 0.820 23 A N 4.501 127.331 122.820 0.018 0.000 2.540 23 A HA -0.121 4.199 4.320 -0.000 0.000 0.268 23 A C 0.672 178.273 177.584 0.028 0.000 1.061 23 A CA 0.546 52.596 52.037 0.021 0.000 0.821 23 A CB -1.154 17.853 19.000 0.013 0.000 0.970 23 A HN 0.721 nan 8.150 nan 0.000 0.524 24 Q N 0.743 120.577 119.800 0.058 0.000 2.493 24 Q HA -0.179 4.161 4.340 -0.000 0.000 0.278 24 Q C 0.399 176.451 176.000 0.086 0.000 1.216 24 Q CA 0.749 56.611 55.803 0.098 0.000 0.875 24 Q CB -1.495 27.283 28.738 0.066 0.000 1.262 24 Q HN 0.793 nan 8.270 nan 0.000 0.468 25 I N -1.236 119.371 120.570 0.062 0.000 3.339 25 I HA -0.000 4.170 4.170 -0.000 0.000 0.285 25 I C 2.358 178.546 176.117 0.117 0.000 1.201 25 I CA 1.695 62.996 61.300 0.002 0.000 1.434 25 I CB -0.798 37.134 38.000 -0.114 0.000 1.152 25 I HN 0.372 nan 8.210 nan 0.000 0.443 26 G N 0.588 109.484 108.800 0.160 0.000 2.469 26 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 26 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 26 G C 1.652 176.686 174.900 0.224 0.000 1.136 26 G CA 0.378 45.596 45.100 0.196 0.000 0.759 26 G HN 0.229 nan 8.290 nan 0.000 0.562 27 F N 1.454 121.452 119.950 0.081 0.000 2.184 27 F HA -0.104 4.423 4.527 -0.000 0.000 0.301 27 F C 2.672 178.533 175.800 0.102 0.000 1.076 27 F CA 1.637 59.680 58.000 0.071 0.000 1.295 27 F CB 0.080 39.103 39.000 0.039 0.000 1.026 27 F HN 0.103 nan 8.300 nan 0.000 0.494 28 K N -0.115 120.508 120.400 0.371 0.000 2.062 28 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 28 K C 1.896 178.714 176.600 0.364 0.000 1.051 28 K CA 1.198 57.679 56.287 0.324 0.000 0.941 28 K CB -0.529 32.157 32.500 0.310 0.000 0.719 28 K HN 0.281 nan 8.250 nan 0.000 0.440 29 L N 1.403 122.890 121.223 0.440 0.000 2.671 29 L HA -0.195 4.145 4.340 -0.000 0.000 0.236 29 L C 1.282 178.304 176.870 0.252 0.000 1.178 29 L CA 0.441 55.526 54.840 0.407 0.000 0.829 29 L CB -0.301 41.893 42.059 0.225 0.000 0.956 29 L HN 0.189 nan 8.230 nan 0.000 0.455 30 L N -3.386 117.956 121.223 0.198 0.000 2.766 30 L HA 0.160 4.500 4.340 -0.000 0.000 0.241 30 L C 2.101 179.045 176.870 0.123 0.000 1.080 30 L CA 0.783 55.690 54.840 0.111 0.000 0.909 30 L CB -0.804 41.259 42.059 0.006 0.000 1.277 30 L HN 0.019 nan 8.230 nan 0.000 0.510 31 S N -0.070 115.725 115.700 0.158 0.000 2.591 31 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 31 S C 1.784 176.436 174.600 0.086 0.000 1.074 31 S CA 0.275 58.550 58.200 0.125 0.000 0.925 31 S CB 0.142 63.435 63.200 0.155 0.000 0.818 31 S HN 0.200 nan 8.310 nan 0.000 0.535 32 L N 0.652 121.929 121.223 0.091 0.000 2.046 32 L HA 0.261 4.601 4.340 -0.000 0.000 0.208 32 L C 1.445 178.234 176.870 -0.136 0.000 1.077 32 L CA 2.044 56.866 54.840 -0.031 0.000 0.747 32 L CB -0.601 41.444 42.059 -0.023 0.000 0.896 32 L HN 0.387 nan 8.230 nan 0.000 0.432 33 F N -0.162 119.818 119.950 0.049 0.000 2.749 33 F HA 0.231 4.758 4.527 -0.000 0.000 0.300 33 F C 0.857 176.661 175.800 0.006 0.000 1.103 33 F CA -0.475 57.530 58.000 0.008 0.000 1.342 33 F CB -0.037 38.950 39.000 -0.023 0.000 1.098 33 F HN -0.113 nan 8.300 nan 0.000 0.586 34 K N 1.478 121.982 120.400 0.174 0.000 3.777 34 K HA -0.214 4.106 4.320 -0.000 0.000 0.276 34 K C 0.582 177.243 176.600 0.101 0.000 0.877 34 K CA 0.313 56.664 56.287 0.107 0.000 0.724 34 K CB -1.473 31.070 32.500 0.072 0.000 1.589 34 K HN 0.398 nan 8.250 nan 0.000 0.444 35 L N -0.329 120.949 121.223 0.092 0.000 2.590 35 L HA -0.013 4.327 4.340 -0.000 0.000 0.227 35 L C 1.442 178.321 176.870 0.014 0.000 1.099 35 L CA 0.508 55.372 54.840 0.040 0.000 0.872 35 L CB 0.213 42.275 42.059 0.005 0.000 1.088 35 L HN 0.198 nan 8.230 nan 0.000 0.479 36 T N -1.332 113.234 114.554 0.020 0.000 3.584 36 T HA 0.020 4.370 4.350 -0.000 0.000 0.252 36 T C 0.317 175.018 174.700 0.003 0.000 1.103 36 T CA 0.327 62.427 62.100 -0.000 0.000 0.977 36 T CB -0.535 68.332 68.868 -0.003 0.000 1.044 36 T HN 0.176 nan 8.240 nan 0.000 0.589 37 E N 1.175 121.379 120.200 0.007 0.000 3.659 37 E HA 0.339 4.689 4.350 -0.000 0.000 0.217 37 E C -0.035 176.566 176.600 0.002 0.000 1.141 37 E CA -0.277 56.127 56.400 0.007 0.000 1.340 37 E CB 0.883 30.592 29.700 0.015 0.000 1.295 37 E HN 0.266 nan 8.360 nan 0.000 0.434 38 T N -1.117 113.434 114.554 -0.005 0.000 2.901 38 T HA 0.340 4.690 4.350 -0.000 0.000 0.293 38 T C -0.665 174.028 174.700 -0.011 0.000 1.084 38 T CA -0.651 61.444 62.100 -0.008 0.000 1.008 38 T CB 1.235 70.095 68.868 -0.014 0.000 1.170 38 T HN -0.059 nan 8.240 nan 0.000 0.509 39 D N 1.086 121.480 120.400 -0.009 0.000 2.440 39 D HA 0.269 4.909 4.640 -0.000 0.000 0.216 39 D C 0.449 176.742 176.300 -0.013 0.000 1.150 39 D CA 0.033 54.027 54.000 -0.010 0.000 0.832 39 D CB 0.641 41.438 40.800 -0.005 0.000 0.992 39 D HN 0.448 nan 8.370 nan 0.000 0.502 40 Q N -0.023 119.766 119.800 -0.018 0.000 2.293 40 Q HA 0.383 4.723 4.340 -0.000 0.000 0.216 40 Q C 0.120 176.099 176.000 -0.034 0.000 1.003 40 Q CA -1.012 54.777 55.803 -0.023 0.000 0.995 40 Q CB 1.632 30.357 28.738 -0.022 0.000 1.172 40 Q HN -0.039 nan 8.270 nan 0.000 0.518 41 R N 1.604 122.078 120.500 -0.043 0.000 2.570 41 R HA 0.126 4.466 4.340 -0.000 0.000 0.277 41 R C -0.582 175.680 176.300 -0.065 0.000 1.039 41 R CA 0.484 56.552 56.100 -0.053 0.000 1.065 41 R CB -0.002 30.262 30.300 -0.061 0.000 0.964 41 R HN 0.684 nan 8.270 nan 0.000 0.428 42 I N 0.528 121.061 120.570 -0.061 0.000 2.806 42 I HA 0.192 4.362 4.170 -0.000 0.000 0.272 42 I C -1.161 174.916 176.117 -0.067 0.000 1.558 42 I CA -0.774 60.486 61.300 -0.068 0.000 0.842 42 I CB 1.581 39.545 38.000 -0.060 0.000 1.567 42 I HN 0.276 nan 8.210 nan 0.000 0.561 43 T N 5.344 119.856 114.554 -0.069 0.000 2.728 43 T HA 0.557 4.907 4.350 -0.000 0.000 0.296 43 T C 0.551 175.210 174.700 -0.068 0.000 0.940 43 T CA -0.309 61.753 62.100 -0.064 0.000 1.013 43 T CB 1.306 70.139 68.868 -0.059 0.000 0.912 43 T HN 0.279 nan 8.240 nan 0.000 0.484 44 I N 1.161 121.687 120.570 -0.073 0.000 3.223 44 I HA 0.753 4.922 4.170 -0.000 0.000 0.317 44 I C 1.041 177.121 176.117 -0.061 0.000 1.050 44 I CA -1.302 59.951 61.300 -0.078 0.000 1.069 44 I CB 0.622 38.553 38.000 -0.113 0.000 1.406 44 I HN 0.817 nan 8.210 nan 0.000 0.596 45 G N 3.010 111.777 108.800 -0.055 0.000 3.714 45 G HA2 0.408 4.368 3.960 -0.000 0.000 0.259 45 G HA3 0.408 4.368 3.960 -0.000 0.000 0.259 45 G C -0.773 174.114 174.900 -0.022 0.000 3.894 45 G CA -0.629 44.450 45.100 -0.035 0.000 0.498 45 G HN 0.632 nan 8.290 nan 0.000 0.258 46 L N -1.317 119.900 121.223 -0.011 0.000 2.468 46 L HA 0.730 5.070 4.340 -0.000 0.000 0.254 46 L C 0.632 177.518 176.870 0.026 0.000 1.171 46 L CA -0.750 54.101 54.840 0.019 0.000 0.809 46 L CB 0.526 42.620 42.059 0.059 0.000 1.155 46 L HN 0.192 nan 8.230 nan 0.000 0.473 47 N N -0.476 118.243 118.700 0.032 0.000 2.747 47 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 47 N C -0.890 174.625 175.510 0.008 0.000 1.107 47 N CA 0.649 53.713 53.050 0.023 0.000 0.707 47 N CB -1.191 37.315 38.487 0.033 0.000 1.054 47 N HN 0.459 nan 8.380 nan 0.000 0.555 48 L N 0.220 121.442 121.223 -0.002 0.000 2.357 48 L HA 0.465 4.805 4.340 -0.000 0.000 0.273 48 L C -1.474 175.385 176.870 -0.018 0.000 1.080 48 L CA -1.237 53.596 54.840 -0.012 0.000 0.803 48 L CB 0.350 42.397 42.059 -0.020 0.000 1.174 48 L HN -0.167 nan 8.230 nan 0.000 0.443 49 P HA 0.064 nan 4.420 nan 0.000 0.268 49 P C -0.846 176.433 177.300 -0.036 0.000 1.208 49 P CA 0.021 63.108 63.100 -0.021 0.000 0.777 49 P CB 0.691 32.381 31.700 -0.017 0.000 0.875 50 S N 0.070 115.747 115.700 -0.037 0.000 2.564 50 S HA 0.640 5.110 4.470 -0.000 0.000 0.274 50 S C 0.225 174.800 174.600 -0.041 0.000 1.124 50 S CA -0.624 57.541 58.200 -0.058 0.000 0.869 50 S CB 1.586 64.740 63.200 -0.077 0.000 1.105 50 S HN 0.442 nan 8.310 nan 0.000 0.472 51 G N 0.770 109.543 108.800 -0.046 0.000 3.949 51 G HA2 0.467 4.427 3.960 -0.000 0.000 0.295 51 G HA3 0.467 4.427 3.960 -0.000 0.000 0.295 51 G C 0.350 175.246 174.900 -0.006 0.000 1.286 51 G CA -0.480 44.608 45.100 -0.020 0.000 1.171 51 G HN 0.681 nan 8.290 nan 0.000 0.586 52 E N -0.098 120.098 120.200 -0.007 0.000 3.567 52 E HA 0.258 4.608 4.350 -0.000 0.000 0.207 52 E C 0.181 176.791 176.600 0.018 0.000 1.278 52 E CA 0.061 56.472 56.400 0.018 0.000 1.316 52 E CB 0.601 30.323 29.700 0.037 0.000 2.414 52 E HN 0.237 nan 8.360 nan 0.000 0.544 53 M N 0.813 120.422 119.600 0.015 0.000 2.164 53 M HA 0.437 4.917 4.480 -0.000 0.000 0.260 53 M C 0.000 176.306 176.300 0.009 0.000 0.974 53 M CA 0.100 55.410 55.300 0.015 0.000 1.020 53 M CB 2.350 34.965 32.600 0.024 0.000 1.903 53 M HN 0.557 nan 8.290 nan 0.000 0.469 54 G N 3.913 112.716 108.800 0.004 0.000 2.531 54 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.274 54 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.274 54 G C -0.365 174.532 174.900 -0.005 0.000 1.159 54 G CA 0.378 45.478 45.100 0.001 0.000 0.969 54 G HN 0.804 nan 8.290 nan 0.000 0.554 55 R N 0.079 120.576 120.500 -0.004 0.000 3.173 55 R HA 0.897 5.237 4.340 -0.000 0.000 0.225 55 R C 0.126 176.418 176.300 -0.013 0.000 1.587 55 R CA -0.249 55.845 56.100 -0.010 0.000 1.033 55 R CB 1.097 31.396 30.300 -0.002 0.000 1.804 55 R HN 1.053 nan 8.270 nan 0.000 0.526 56 K N -0.739 119.653 120.400 -0.013 0.000 2.395 56 K HA 0.503 4.823 4.320 -0.000 0.000 0.272 56 K C -2.017 174.585 176.600 0.003 0.000 0.984 56 K CA -0.877 55.403 56.287 -0.012 0.000 0.816 56 K CB 1.341 33.810 32.500 -0.053 0.000 1.504 56 K HN 0.679 nan 8.250 nan 0.000 0.375 57 D N -0.142 120.262 120.400 0.008 0.000 2.886 57 D HA 0.454 5.094 4.640 -0.000 0.000 0.216 57 D C -1.698 174.608 176.300 0.009 0.000 1.256 57 D CA -0.633 53.376 54.000 0.015 0.000 0.844 57 D CB 1.871 42.697 40.800 0.043 0.000 1.669 57 D HN 0.705 nan 8.370 nan 0.000 0.513 58 L N -0.887 120.330 121.223 -0.010 0.000 2.388 58 L HA 0.866 5.206 4.340 -0.000 0.000 0.264 58 L C -1.799 175.048 176.870 -0.037 0.000 0.998 58 L CA -0.716 54.113 54.840 -0.019 0.000 0.817 58 L CB 1.453 43.494 42.059 -0.029 0.000 1.338 58 L HN 0.320 nan 8.230 nan 0.000 0.414 59 I N 2.235 122.778 120.570 -0.045 0.000 2.406 59 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 59 I C -0.249 175.819 176.117 -0.082 0.000 0.999 59 I CA -0.429 60.833 61.300 -0.064 0.000 1.124 59 I CB 1.911 39.874 38.000 -0.062 0.000 1.289 59 I HN 0.533 nan 8.210 nan 0.000 0.441 60 K N 6.948 127.295 120.400 -0.088 0.000 2.253 60 K HA 0.587 4.907 4.320 -0.000 0.000 0.277 60 K C -0.848 175.682 176.600 -0.116 0.000 1.053 60 K CA -0.367 55.856 56.287 -0.106 0.000 0.892 60 K CB 1.211 33.654 32.500 -0.096 0.000 1.102 60 K HN 0.506 nan 8.250 nan 0.000 0.469 61 I N 2.321 122.800 120.570 -0.153 0.000 2.354 61 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 61 I C 0.101 176.106 176.117 -0.186 0.000 0.989 61 I CA -0.628 60.575 61.300 -0.162 0.000 1.188 61 I CB 1.584 39.468 38.000 -0.193 0.000 1.342 61 I HN 0.544 nan 8.210 nan 0.000 0.457 62 E N 6.820 126.942 120.200 -0.129 0.000 2.171 62 E HA 0.283 4.633 4.350 -0.000 0.000 0.271 62 E C -0.091 176.468 176.600 -0.068 0.000 0.916 62 E CA -0.354 55.983 56.400 -0.105 0.000 0.774 62 E CB 0.750 30.407 29.700 -0.071 0.000 1.128 62 E HN 0.666 nan 8.360 nan 0.000 0.403 63 N N 1.995 120.669 118.700 -0.043 0.000 2.936 63 N HA -0.137 4.603 4.740 -0.000 0.000 0.236 63 N C -1.016 174.530 175.510 0.060 0.000 0.930 63 N CA 1.678 54.743 53.050 0.025 0.000 0.966 63 N CB -0.977 37.521 38.487 0.019 0.000 1.090 63 N HN 0.567 nan 8.380 nan 0.000 0.592 64 T N -0.352 114.199 114.554 -0.006 0.000 2.900 64 T HA 0.713 5.063 4.350 -0.000 0.000 0.303 64 T C -0.388 174.281 174.700 -0.052 0.000 1.142 64 T CA -0.475 61.663 62.100 0.064 0.000 1.007 64 T CB 1.851 70.728 68.868 0.014 0.000 1.156 64 T HN -0.013 nan 8.240 nan 0.000 0.490 65 F N -0.110 119.818 119.950 -0.036 0.000 2.914 65 F HA 0.728 5.255 4.527 -0.000 0.000 0.379 65 F C 0.411 176.177 175.800 -0.057 0.000 1.324 65 F CA -1.023 56.952 58.000 -0.042 0.000 1.112 65 F CB 0.118 39.097 39.000 -0.034 0.000 1.574 65 F HN 0.350 nan 8.300 nan 0.000 0.483 66 L N -0.596 120.744 121.223 0.195 0.000 2.928 66 L HA 0.491 4.831 4.340 -0.000 0.000 0.162 66 L C 0.566 177.455 176.870 0.031 0.000 1.540 66 L CA 0.708 55.575 54.840 0.045 0.000 1.836 66 L CB 0.401 42.473 42.059 0.022 0.000 2.626 66 L HN 0.810 nan 8.230 nan 0.000 0.549 67 S N -2.534 113.160 115.700 -0.010 0.000 4.226 67 S HA 0.345 4.815 4.470 -0.000 0.000 0.268 67 S C 0.472 175.059 174.600 -0.021 0.000 1.036 67 S CA 0.086 58.277 58.200 -0.015 0.000 1.278 67 S CB 0.827 64.012 63.200 -0.024 0.000 1.727 67 S HN 0.338 nan 8.310 nan 0.000 0.608 68 E N 1.628 121.814 120.200 -0.022 0.000 2.307 68 E HA 0.140 4.490 4.350 -0.000 0.000 0.192 68 E C 1.320 177.909 176.600 -0.018 0.000 0.967 68 E CA 1.160 57.550 56.400 -0.016 0.000 1.042 68 E CB -0.632 29.063 29.700 -0.008 0.000 1.126 68 E HN 0.679 nan 8.360 nan 0.000 0.484 69 D N 0.275 120.669 120.400 -0.009 0.000 2.354 69 D HA -0.177 4.463 4.640 -0.000 0.000 0.216 69 D C 1.070 177.356 176.300 -0.023 0.000 0.970 69 D CA 0.635 54.639 54.000 0.006 0.000 0.905 69 D CB 0.085 40.904 40.800 0.032 0.000 0.903 69 D HN 0.140 nan 8.370 nan 0.000 0.508 70 Q N -0.256 119.495 119.800 -0.083 0.000 2.384 70 Q HA 0.143 4.483 4.340 -0.000 0.000 0.207 70 Q C 2.082 177.999 176.000 -0.139 0.000 0.904 70 Q CA 0.047 55.733 55.803 -0.195 0.000 0.933 70 Q CB 0.746 29.332 28.738 -0.253 0.000 1.077 70 Q HN 0.188 nan 8.270 nan 0.000 0.522 71 V N 0.278 120.151 119.914 -0.069 0.000 2.725 71 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 71 V C 0.848 176.929 176.094 -0.022 0.000 1.058 71 V CA 1.429 63.705 62.300 -0.040 0.000 1.080 71 V CB -0.070 31.741 31.823 -0.021 0.000 0.713 71 V HN 0.242 nan 8.190 nan 0.000 0.465 72 D N -0.380 120.013 120.400 -0.013 0.000 2.123 72 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 72 D C 2.191 178.509 176.300 0.030 0.000 0.976 72 D CA 0.790 54.797 54.000 0.013 0.000 0.831 72 D CB -0.224 40.589 40.800 0.022 0.000 0.974 72 D HN 0.250 nan 8.370 nan 0.000 0.469 73 Q N -0.083 119.731 119.800 0.023 0.000 2.369 73 Q HA -0.033 4.307 4.340 -0.000 0.000 0.206 73 Q C 1.957 177.973 176.000 0.026 0.000 0.963 73 Q CA 0.161 55.999 55.803 0.058 0.000 0.894 73 Q CB -0.046 28.784 28.738 0.154 0.000 0.965 73 Q HN 0.238 nan 8.270 nan 0.000 0.475 74 L N 0.717 121.933 121.223 -0.012 0.000 2.083 74 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 74 L C 1.904 178.867 176.870 0.155 0.000 1.083 74 L CA 1.767 56.641 54.840 0.056 0.000 0.752 74 L CB -1.136 40.930 42.059 0.013 0.000 0.899 74 L HN 0.105 nan 8.230 nan 0.000 0.433 75 A N 0.444 123.323 122.820 0.098 0.000 2.817 75 A HA -0.323 3.997 4.320 -0.000 0.000 0.206 75 A C 1.999 179.655 177.584 0.121 0.000 1.089 75 A CA 2.916 55.004 52.037 0.085 0.000 1.047 75 A CB -1.572 17.459 19.000 0.052 0.000 0.732 75 A HN 0.583 nan 8.150 nan 0.000 0.553 76 L N -2.808 118.476 121.223 0.102 0.000 2.283 76 L HA -0.211 4.129 4.340 -0.000 0.000 0.217 76 L C 2.256 179.259 176.870 0.221 0.000 1.104 76 L CA 2.403 57.301 54.840 0.098 0.000 0.772 76 L CB -1.543 40.551 42.059 0.057 0.000 0.899 76 L HN 0.518 nan 8.230 nan 0.000 0.439 77 Y N 0.516 120.876 120.300 0.101 0.000 2.200 77 Y HA 0.183 4.733 4.550 -0.000 0.000 0.290 77 Y C 1.347 177.307 175.900 0.100 0.000 1.137 77 Y CA 0.655 58.827 58.100 0.119 0.000 1.163 77 Y CB 0.195 38.737 38.460 0.136 0.000 0.988 77 Y HN 0.361 nan 8.280 nan 0.000 0.518 78 A N -1.077 121.874 122.820 0.219 0.000 2.513 78 A HA 0.320 4.640 4.320 -0.000 0.000 0.296 78 A C -2.296 175.349 177.584 0.103 0.000 1.052 78 A CA -1.059 51.060 52.037 0.136 0.000 0.714 78 A CB 0.759 19.852 19.000 0.155 0.000 1.279 78 A HN -0.023 nan 8.150 nan 0.000 0.397 79 P HA -0.156 nan 4.420 nan 0.000 0.214 79 P C 0.940 178.262 177.300 0.037 0.000 1.162 79 P CA 1.436 64.569 63.100 0.054 0.000 0.871 79 P CB 0.185 31.916 31.700 0.052 0.000 0.783 80 Q N 0.166 119.997 119.800 0.052 0.000 2.444 80 Q HA 0.124 4.464 4.340 -0.000 0.000 0.206 80 Q C 0.696 176.673 176.000 -0.038 0.000 0.948 80 Q CA 0.158 55.966 55.803 0.009 0.000 0.946 80 Q CB -1.058 27.752 28.738 0.120 0.000 1.027 80 Q HN 0.048 nan 8.270 nan 0.000 0.513 81 A N 1.787 124.636 122.820 0.049 0.000 2.532 81 A HA 0.099 4.419 4.320 -0.000 0.000 0.269 81 A C -0.227 177.345 177.584 -0.021 0.000 1.079 81 A CA 0.526 52.601 52.037 0.064 0.000 0.800 81 A CB -0.424 18.632 19.000 0.093 0.000 1.000 81 A HN 0.228 nan 8.150 nan 0.000 0.522 82 T N 3.716 118.240 114.554 -0.050 0.000 3.253 82 T HA 0.256 4.606 4.350 -0.000 0.000 0.391 82 T C 0.027 174.731 174.700 0.007 0.000 1.527 82 T CA -0.251 61.798 62.100 -0.086 0.000 1.268 82 T CB 0.355 69.067 68.868 -0.259 0.000 1.126 82 T HN 0.653 nan 8.240 nan 0.000 0.620 83 V N 4.232 124.152 119.914 0.011 0.000 2.458 83 V HA 0.103 4.223 4.120 -0.000 0.000 0.287 83 V C -0.101 176.011 176.094 0.030 0.000 1.009 83 V CA -0.004 62.307 62.300 0.020 0.000 1.091 83 V CB -0.066 31.764 31.823 0.012 0.000 0.960 83 V HN 0.639 nan 8.190 nan 0.000 0.476 84 N N 6.408 125.126 118.700 0.030 0.000 2.558 84 N HA 0.351 5.091 4.740 -0.000 0.000 0.233 84 N C -0.450 175.094 175.510 0.057 0.000 1.038 84 N CA -0.084 52.990 53.050 0.040 0.000 0.934 84 N CB 0.553 39.056 38.487 0.027 0.000 1.175 84 N HN 0.597 nan 8.380 nan 0.000 0.512 85 R N 2.467 123.055 120.500 0.147 0.000 2.272 85 R HA 0.261 4.601 4.340 -0.000 0.000 0.334 85 R C -0.464 176.090 176.300 0.424 0.000 1.117 85 R CA -0.429 55.901 56.100 0.384 0.000 0.966 85 R CB 0.098 30.634 30.300 0.394 0.000 1.049 85 R HN 0.389 nan 8.270 nan 0.000 0.477 86 I N 2.291 123.068 120.570 0.345 0.000 2.297 86 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 86 I C 0.158 176.525 176.117 0.417 0.000 1.033 86 I CA -0.160 61.289 61.300 0.248 0.000 1.253 86 I CB 1.124 39.156 38.000 0.052 0.000 1.396 86 I HN 0.262 nan 8.210 nan 0.000 0.476 87 D N 6.378 126.961 120.400 0.304 0.000 2.688 87 D HA 0.051 4.691 4.640 -0.000 0.000 0.228 87 D C 0.020 176.438 176.300 0.197 0.000 1.116 87 D CA 0.311 54.450 54.000 0.232 0.000 1.023 87 D CB -0.517 40.328 40.800 0.075 0.000 1.100 87 D HN 0.594 nan 8.370 nan 0.000 0.487 88 N N 1.803 120.640 118.700 0.229 0.000 2.483 88 N HA -0.288 4.452 4.740 -0.000 0.000 0.280 88 N C -0.378 175.359 175.510 0.378 0.000 1.315 88 N CA 0.279 53.493 53.050 0.274 0.000 0.637 88 N CB -1.517 37.101 38.487 0.219 0.000 0.893 88 N HN 0.295 nan 8.380 nan 0.000 0.535 89 Y N -1.650 118.674 120.300 0.040 0.000 4.885 89 Y HA -0.325 4.225 4.550 -0.000 0.000 0.251 89 Y C 0.809 176.729 175.900 0.033 0.000 0.969 89 Y CA 1.770 59.886 58.100 0.027 0.000 1.930 89 Y CB -1.365 37.106 38.460 0.019 0.000 1.403 89 Y HN 0.734 nan 8.280 nan 0.000 0.507 90 E N 1.021 121.332 120.200 0.185 0.000 2.114 90 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 90 E C -0.684 175.980 176.600 0.106 0.000 0.896 90 E CA -0.504 55.970 56.400 0.123 0.000 0.750 90 E CB 1.018 30.777 29.700 0.099 0.000 1.121 90 E HN 0.015 nan 8.360 nan 0.000 0.413 91 V N 5.142 125.106 119.914 0.083 0.000 2.521 91 V HA 0.022 4.142 4.120 -0.000 0.000 0.286 91 V C 0.862 176.998 176.094 0.069 0.000 1.034 91 V CA 0.166 62.513 62.300 0.078 0.000 1.045 91 V CB 1.052 32.908 31.823 0.056 0.000 0.974 91 V HN 0.636 nan 8.190 nan 0.000 0.480 92 V N 3.596 123.555 119.914 0.076 0.000 3.442 92 V HA 0.302 4.422 4.120 -0.000 0.000 0.205 92 V C 1.610 177.725 176.094 0.036 0.000 1.320 92 V CA 0.682 63.010 62.300 0.046 0.000 1.306 92 V CB -0.364 31.478 31.823 0.032 0.000 1.267 92 V HN 0.824 nan 8.190 nan 0.000 0.538 93 G N 1.730 110.557 108.800 0.045 0.000 3.213 93 G HA2 0.153 4.113 3.960 -0.000 0.000 0.263 93 G HA3 0.153 4.113 3.960 -0.000 0.000 0.263 93 G C 0.357 175.282 174.900 0.042 0.000 0.829 93 G CA -0.250 44.869 45.100 0.032 0.000 1.983 93 G HN 0.450 nan 8.290 nan 0.000 0.616 94 K N 1.503 121.919 120.400 0.027 0.000 3.225 94 K HA 0.095 4.415 4.320 -0.000 0.000 0.282 94 K C 0.826 177.427 176.600 0.001 0.000 1.060 94 K CA -0.191 56.106 56.287 0.017 0.000 1.186 94 K CB 0.076 32.581 32.500 0.007 0.000 1.214 94 K HN 0.324 nan 8.250 nan 0.000 0.428 95 S N 1.408 117.112 115.700 0.007 0.000 2.537 95 S HA -0.082 4.388 4.470 -0.000 0.000 0.280 95 S C 0.477 175.071 174.600 -0.010 0.000 1.335 95 S CA 0.181 58.380 58.200 -0.002 0.000 1.025 95 S CB 0.367 63.568 63.200 0.001 0.000 0.836 95 S HN 0.364 nan 8.310 nan 0.000 0.523 96 R N 2.693 123.186 120.500 -0.011 0.000 2.407 96 R HA 0.354 4.694 4.340 -0.000 0.000 0.303 96 R C -2.524 173.774 176.300 -0.003 0.000 0.981 96 R CA -2.034 54.058 56.100 -0.013 0.000 0.905 96 R CB 0.682 30.974 30.300 -0.014 0.000 1.099 96 R HN 0.327 nan 8.270 nan 0.000 0.459 97 P HA 0.047 nan 4.420 nan 0.000 0.264 97 P C -1.232 176.080 177.300 0.020 0.000 1.236 97 P CA 0.208 63.320 63.100 0.021 0.000 0.811 97 P CB 0.670 32.398 31.700 0.047 0.000 0.840 98 S N 4.565 120.274 115.700 0.015 0.000 2.594 98 S HA 0.489 4.959 4.470 -0.000 0.000 0.296 98 S C -0.093 174.517 174.600 0.017 0.000 1.124 98 S CA -0.794 57.413 58.200 0.013 0.000 1.011 98 S CB 1.317 64.520 63.200 0.006 0.000 1.016 98 S HN 0.380 nan 8.310 nan 0.000 0.485 99 L N 1.494 122.730 121.223 0.021 0.000 2.282 99 L HA 0.727 5.067 4.340 -0.000 0.000 0.288 99 L C -2.662 174.223 176.870 0.024 0.000 1.033 99 L CA -2.487 52.370 54.840 0.028 0.000 0.807 99 L CB -0.191 41.891 42.059 0.039 0.000 1.209 99 L HN 0.291 nan 8.230 nan 0.000 0.423 100 P HA 0.025 nan 4.420 nan 0.000 0.269 100 P C 0.446 177.761 177.300 0.026 0.000 1.211 100 P CA 0.061 63.174 63.100 0.022 0.000 0.781 100 P CB 0.788 32.502 31.700 0.024 0.000 0.877 101 E N 1.542 121.753 120.200 0.018 0.000 2.077 101 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 101 E C 1.024 177.640 176.600 0.027 0.000 0.989 101 E CA 0.603 57.013 56.400 0.016 0.000 0.800 101 E CB -0.179 29.525 29.700 0.006 0.000 0.746 101 E HN 0.373 nan 8.360 nan 0.000 0.452 102 R N 1.000 121.516 120.500 0.028 0.000 2.539 102 R HA 0.169 4.509 4.340 -0.000 0.000 0.275 102 R C -0.527 175.809 176.300 0.061 0.000 1.077 102 R CA -0.402 55.721 56.100 0.037 0.000 1.097 102 R CB 0.551 30.868 30.300 0.029 0.000 1.018 102 R HN 0.065 nan 8.270 nan 0.000 0.483 103 I N 3.343 123.966 120.570 0.088 0.000 2.354 103 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 103 I C -0.557 175.624 176.117 0.107 0.000 0.989 103 I CA -0.561 60.810 61.300 0.118 0.000 1.188 103 I CB 1.346 39.467 38.000 0.201 0.000 1.342 103 I HN 0.636 nan 8.210 nan 0.000 0.457 104 D N 4.042 124.492 120.400 0.082 0.000 2.248 104 D HA 0.234 4.874 4.640 -0.000 0.000 0.246 104 D C 0.123 176.454 176.300 0.052 0.000 1.027 104 D CA -0.441 53.601 54.000 0.070 0.000 0.853 104 D CB 0.857 41.690 40.800 0.054 0.000 1.243 104 D HN 0.488 nan 8.370 nan 0.000 0.462 105 N N 0.529 119.256 118.700 0.045 0.000 2.105 105 N HA -0.083 4.657 4.740 -0.000 0.000 0.270 105 N C -0.875 174.629 175.510 -0.010 0.000 1.248 105 N CA 0.270 53.327 53.050 0.012 0.000 1.144 105 N CB -0.506 37.986 38.487 0.009 0.000 1.460 105 N HN 0.136 nan 8.380 nan 0.000 0.482 106 V N -1.219 118.680 119.914 -0.025 0.000 4.390 106 V HA 0.354 4.474 4.120 -0.000 0.000 0.446 106 V C -0.795 175.258 176.094 -0.069 0.000 1.402 106 V CA -0.700 61.571 62.300 -0.047 0.000 2.190 106 V CB -0.513 31.297 31.823 -0.021 0.000 0.650 106 V HN 0.356 nan 8.190 nan 0.000 0.509 107 L N 1.534 122.695 121.223 -0.104 0.000 2.622 107 L HA 0.823 5.163 4.340 -0.000 0.000 0.258 107 L C -0.555 176.211 176.870 -0.173 0.000 0.996 107 L CA -0.507 54.250 54.840 -0.139 0.000 0.858 107 L CB 2.557 44.500 42.059 -0.194 0.000 1.449 107 L HN 0.280 nan 8.230 nan 0.000 0.411 108 V N 0.194 120.009 119.914 -0.165 0.000 2.220 108 V HA 0.410 4.530 4.120 -0.000 0.000 0.265 108 V C 0.303 176.293 176.094 -0.172 0.000 1.078 108 V CA -0.918 61.295 62.300 -0.146 0.000 0.872 108 V CB 0.527 32.295 31.823 -0.091 0.000 1.121 108 V HN 0.833 nan 8.190 nan 0.000 0.460 109 C N 7.832 126.981 119.300 -0.252 0.000 2.657 109 C HA 0.414 4.874 4.460 -0.000 0.000 0.420 109 C C 0.158 175.169 174.990 0.035 0.000 1.323 109 C CA -0.019 58.860 59.018 -0.231 0.000 1.894 109 C CB 0.817 28.380 27.740 -0.295 0.000 2.681 109 C HN 0.851 nan 8.230 nan 0.000 0.613 110 P HA 0.052 nan 4.420 nan 0.000 0.257 110 P C -0.064 177.164 177.300 -0.119 0.000 1.241 110 P CA 0.554 63.600 63.100 -0.090 0.000 0.816 110 P CB -0.223 31.337 31.700 -0.234 0.000 1.150 111 N N 0.662 119.378 118.700 0.026 0.000 3.050 111 N HA 0.062 4.802 4.740 -0.000 0.000 0.289 111 N C 0.741 176.227 175.510 -0.041 0.000 1.209 111 N CA 0.028 53.109 53.050 0.052 0.000 1.154 111 N CB -0.506 38.145 38.487 0.273 0.000 1.444 111 N HN -0.223 nan 8.380 nan 0.000 0.529 112 S N 0.954 116.440 115.700 -0.356 0.000 2.484 112 S HA -0.187 4.283 4.470 -0.000 0.000 0.250 112 S C 1.687 176.055 174.600 -0.385 0.000 0.995 112 S CA 0.739 58.510 58.200 -0.714 0.000 0.967 112 S CB -0.346 62.627 63.200 -0.379 0.000 0.752 112 S HN 0.667 nan 8.310 nan 0.000 0.517 113 N N 1.254 119.879 118.700 -0.126 0.000 2.148 113 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 113 N C 0.368 175.919 175.510 0.068 0.000 1.031 113 N CA 0.489 53.532 53.050 -0.012 0.000 0.848 113 N CB -0.595 37.915 38.487 0.039 0.000 1.005 113 N HN 0.276 nan 8.380 nan 0.000 0.427 114 c N 2.638 121.335 118.600 0.161 0.000 2.625 114 c HA 0.034 4.604 4.570 -0.000 0.000 0.398 114 c C 2.369 176.608 174.090 0.249 0.000 1.405 114 c CA -0.438 56.019 56.329 0.213 0.000 1.398 114 c CB -2.493 40.185 42.510 0.280 0.000 2.318 114 c HN 0.447 nan 8.230 nan 0.000 0.623 115 I N 4.175 124.828 120.570 0.139 0.000 2.974 115 I HA -0.205 3.965 4.170 -0.000 0.000 0.277 115 I C 1.969 178.134 176.117 0.080 0.000 1.259 115 I CA 1.713 63.075 61.300 0.103 0.000 1.434 115 I CB 0.106 38.137 38.000 0.052 0.000 1.118 115 I HN 0.831 nan 8.210 nan 0.000 0.495 116 S N -1.368 114.355 115.700 0.038 0.000 2.981 116 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 116 S C 0.835 175.304 174.600 -0.217 0.000 0.983 116 S CA 0.306 58.410 58.200 -0.159 0.000 1.051 116 S CB -0.556 62.446 63.200 -0.330 0.000 0.814 116 S HN 0.649 nan 8.310 nan 0.000 0.518 117 H N 0.760 119.791 119.070 -0.065 0.000 2.317 117 H HA 0.526 5.082 4.556 -0.000 0.000 0.291 117 H C 2.185 177.484 175.328 -0.049 0.000 0.999 117 H CA 0.718 56.733 56.048 -0.055 0.000 1.336 117 H CB -0.419 29.319 29.762 -0.040 0.000 1.485 117 H HN 0.485 nan 8.280 nan 0.000 0.597 118 A N 0.653 123.532 122.820 0.099 0.000 2.251 118 A HA 0.071 4.391 4.320 -0.000 0.000 0.209 118 A C -0.019 177.570 177.584 0.009 0.000 1.187 118 A CA 0.361 52.421 52.037 0.038 0.000 0.823 118 A CB 0.147 19.164 19.000 0.029 0.000 0.846 118 A HN 0.199 nan 8.150 nan 0.000 0.486 119 E N 0.519 120.717 120.200 -0.004 0.000 2.187 119 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 119 E C -2.869 173.708 176.600 -0.040 0.000 0.896 119 E CA -2.682 53.707 56.400 -0.019 0.000 0.766 119 E CB 0.692 30.383 29.700 -0.016 0.000 1.142 119 E HN -0.025 nan 8.360 nan 0.000 0.408 120 P HA -0.095 nan 4.420 nan 0.000 0.256 120 P C -0.148 177.118 177.300 -0.056 0.000 1.173 120 P CA 0.414 63.490 63.100 -0.040 0.000 0.768 120 P CB 0.344 32.029 31.700 -0.025 0.000 0.758 121 V N 0.661 120.527 119.914 -0.080 0.000 3.703 121 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 121 V C -0.497 175.548 176.094 -0.083 0.000 1.407 121 V CA -0.627 61.609 62.300 -0.107 0.000 0.974 121 V CB 1.683 33.385 31.823 -0.203 0.000 1.188 121 V HN 0.170 nan 8.190 nan 0.000 0.477 122 S N 0.947 116.589 115.700 -0.096 0.000 2.652 122 S HA 0.399 4.869 4.470 -0.000 0.000 0.252 122 S C -0.271 174.318 174.600 -0.019 0.000 1.219 122 S CA -0.007 58.178 58.200 -0.026 0.000 1.151 122 S CB 0.929 64.156 63.200 0.044 0.000 1.080 122 S HN 1.012 nan 8.310 nan 0.000 0.481 123 S N 3.286 118.958 115.700 -0.048 0.000 2.858 123 S HA 0.161 4.631 4.470 -0.000 0.000 0.328 123 S C 0.053 174.685 174.600 0.053 0.000 1.149 123 S CA 0.115 58.287 58.200 -0.047 0.000 1.421 123 S CB -0.612 62.528 63.200 -0.101 0.000 1.461 123 S HN 0.579 nan 8.310 nan 0.000 0.587 124 S N 4.013 119.836 115.700 0.206 0.000 2.536 124 S HA 0.741 5.211 4.470 -0.000 0.000 0.298 124 S C -0.715 174.160 174.600 0.459 0.000 1.083 124 S CA -0.651 57.719 58.200 0.283 0.000 0.995 124 S CB 1.338 64.709 63.200 0.284 0.000 1.058 124 S HN 0.711 nan 8.310 nan 0.000 0.488 125 F N 0.125 120.147 119.950 0.120 0.000 3.208 125 F HA 0.828 5.355 4.527 0.000 0.000 0.286 125 F C 0.182 176.015 175.800 0.055 0.000 1.532 125 F CA -0.858 57.207 58.000 0.109 0.000 1.004 125 F CB 0.805 39.873 39.000 0.114 0.000 1.777 125 F HN 0.675 nan 8.300 nan 0.000 0.384 126 A N -0.246 122.665 122.820 0.151 0.000 2.524 126 A HA 0.743 5.063 4.320 -0.000 0.000 0.289 126 A C -1.780 175.850 177.584 0.076 0.000 1.248 126 A CA -0.214 51.836 52.037 0.020 0.000 0.712 126 A CB 1.697 20.626 19.000 -0.118 0.000 1.312 126 A HN 0.911 nan 8.150 nan 0.000 0.441 127 V N -2.386 117.546 119.914 0.029 0.000 3.244 127 V HA 0.441 4.561 4.120 -0.000 0.000 0.253 127 V C -0.556 175.543 176.094 0.007 0.000 0.852 127 V CA -0.371 61.953 62.300 0.039 0.000 1.035 127 V CB 0.256 32.111 31.823 0.054 0.000 0.955 127 V HN 0.867 nan 8.190 nan 0.000 0.509 128 R N 2.073 122.569 120.500 -0.008 0.000 3.247 128 R HA 0.315 4.655 4.340 -0.000 0.000 0.212 128 R C 0.121 176.418 176.300 -0.006 0.000 1.604 128 R CA -0.521 55.571 56.100 -0.015 0.000 1.279 128 R CB 0.120 30.404 30.300 -0.028 0.000 1.277 128 R HN 0.632 nan 8.270 nan 0.000 0.669 129 K N 3.017 123.413 120.400 -0.005 0.000 2.405 129 K HA -0.083 4.237 4.320 -0.000 0.000 0.276 129 K C -0.202 176.396 176.600 -0.004 0.000 1.099 129 K CA 0.890 57.173 56.287 -0.007 0.000 1.120 129 K CB 0.294 32.790 32.500 -0.007 0.000 0.877 129 K HN 0.405 nan 8.250 nan 0.000 0.472 130 R N 1.395 121.895 120.500 0.000 0.000 2.892 130 R HA 0.496 4.836 4.340 -0.000 0.000 0.265 130 R C 0.062 176.367 176.300 0.008 0.000 1.025 130 R CA -0.958 55.145 56.100 0.004 0.000 0.982 130 R CB 1.425 31.729 30.300 0.008 0.000 1.185 130 R HN 0.536 nan 8.270 nan 0.000 0.484 131 A N 1.298 124.124 122.820 0.010 0.000 2.190 131 A HA -0.066 4.254 4.320 -0.000 0.000 0.226 131 A C 0.346 177.942 177.584 0.020 0.000 1.402 131 A CA 0.830 52.874 52.037 0.013 0.000 1.288 131 A CB -1.184 17.823 19.000 0.011 0.000 0.833 131 A HN 0.694 nan 8.150 nan 0.000 0.564 132 N N -0.391 118.325 118.700 0.026 0.000 2.426 132 N HA 0.143 4.883 4.740 -0.000 0.000 0.171 132 N C -0.317 175.226 175.510 0.055 0.000 1.643 132 N CA 0.143 53.217 53.050 0.040 0.000 1.131 132 N CB 0.666 39.179 38.487 0.043 0.000 1.641 132 N HN 0.307 nan 8.380 nan 0.000 0.302 133 D N 0.446 120.897 120.400 0.086 0.000 2.432 133 D HA 0.126 4.766 4.640 -0.000 0.000 0.258 133 D C 0.480 176.796 176.300 0.026 0.000 1.146 133 D CA -0.290 53.796 54.000 0.143 0.000 1.015 133 D CB 0.748 41.731 40.800 0.305 0.000 1.107 133 D HN 0.412 nan 8.370 nan 0.000 0.529 134 I N 0.392 120.819 120.570 -0.238 0.000 3.784 134 I HA 0.164 4.334 4.170 -0.000 0.000 0.314 134 I C 1.271 177.087 176.117 -0.502 0.000 1.401 134 I CA -0.354 60.599 61.300 -0.577 0.000 1.254 134 I CB -1.838 35.645 38.000 -0.862 0.000 1.165 134 I HN 0.348 nan 8.210 nan 0.000 0.420 135 A N 2.587 125.448 122.820 0.068 0.000 2.377 135 A HA 0.392 4.712 4.320 -0.000 0.000 0.274 135 A C 0.101 177.801 177.584 0.194 0.000 1.178 135 A CA 0.441 52.658 52.037 0.301 0.000 0.836 135 A CB 0.185 19.321 19.000 0.228 0.000 1.111 135 A HN 0.455 nan 8.150 nan 0.000 0.517 136 L N -2.531 118.851 121.223 0.265 0.000 2.710 136 L HA 0.496 4.836 4.340 -0.000 0.000 0.262 136 L C -0.491 176.407 176.870 0.047 0.000 0.940 136 L CA -0.715 54.273 54.840 0.247 0.000 0.944 136 L CB 0.807 43.150 42.059 0.473 0.000 1.348 136 L HN 0.746 nan 8.230 nan 0.000 0.425 137 K N 1.318 121.609 120.400 -0.181 0.000 2.355 137 K HA 0.393 4.713 4.320 -0.000 0.000 0.270 137 K C 0.097 176.117 176.600 -0.967 0.000 1.003 137 K CA -0.310 55.713 56.287 -0.440 0.000 0.957 137 K CB 0.878 33.208 32.500 -0.284 0.000 0.939 137 K HN 0.880 nan 8.250 nan 0.000 0.482 138 C N 4.170 122.828 119.300 -1.070 0.000 2.634 138 C HA 0.034 4.494 4.460 -0.000 0.000 0.417 138 C C 1.690 176.408 174.990 -0.454 0.000 1.334 138 C CA 0.086 58.410 59.018 -1.156 0.000 1.829 138 C CB -0.153 27.428 27.740 -0.266 0.000 2.665 138 C HN 1.111 nan 8.230 nan 0.000 0.614 139 K N 2.304 122.650 120.400 -0.090 0.000 2.168 139 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 139 K C 1.075 177.588 176.600 -0.144 0.000 1.049 139 K CA 1.247 57.498 56.287 -0.059 0.000 0.974 139 K CB -0.190 32.338 32.500 0.046 0.000 0.792 139 K HN 0.861 nan 8.250 nan 0.000 0.463 140 Y N -0.865 119.494 120.300 0.097 0.000 2.500 140 Y HA 0.080 4.630 4.550 0.000 0.000 0.270 140 Y C 1.539 177.481 175.900 0.070 0.000 1.134 140 Y CA -0.061 58.088 58.100 0.082 0.000 1.293 140 Y CB 0.596 39.119 38.460 0.104 0.000 1.063 140 Y HN 0.145 nan 8.280 nan 0.000 0.534 141 c N -1.084 117.628 118.600 0.187 0.000 3.642 141 c HA 0.190 4.760 4.570 -0.000 0.000 0.305 141 c C 1.162 175.256 174.090 0.007 0.000 1.492 141 c CA -0.398 56.008 56.329 0.128 0.000 1.809 141 c CB -0.499 42.142 42.510 0.220 0.000 2.639 141 c HN 0.560 nan 8.230 nan 0.000 0.672 142 E N 1.286 121.439 120.200 -0.078 0.000 2.808 142 E HA -0.240 4.110 4.350 -0.000 0.000 0.263 142 E C -0.107 176.355 176.600 -0.230 0.000 1.151 142 E CA 0.860 57.161 56.400 -0.166 0.000 0.750 142 E CB -0.636 28.994 29.700 -0.115 0.000 1.357 142 E HN 0.567 nan 8.360 nan 0.000 0.439 143 K N 1.267 121.523 120.400 -0.240 0.000 2.292 143 K HA 0.077 4.397 4.320 -0.000 0.000 0.290 143 K C -0.109 175.994 176.600 -0.828 0.000 1.083 143 K CA -0.087 55.918 56.287 -0.469 0.000 0.918 143 K CB 0.909 33.256 32.500 -0.254 0.000 1.089 143 K HN 0.218 nan 8.250 nan 0.000 0.473 144 E N 3.671 123.457 120.200 -0.691 0.000 2.070 144 E HA 0.126 4.476 4.350 -0.000 0.000 0.282 144 E C -0.779 175.475 176.600 -0.577 0.000 1.104 144 E CA -0.116 55.969 56.400 -0.525 0.000 0.876 144 E CB 0.272 29.801 29.700 -0.286 0.000 1.055 144 E HN 0.272 nan 8.360 nan 0.000 0.401 145 F N 1.035 120.997 119.950 0.020 0.000 2.809 145 F HA 0.453 4.980 4.527 0.000 0.000 0.347 145 F C 0.488 176.377 175.800 0.148 0.000 1.306 145 F CA -0.948 57.116 58.000 0.107 0.000 1.084 145 F CB 0.791 39.901 39.000 0.183 0.000 1.761 145 F HN 0.298 nan 8.300 nan 0.000 0.485 146 S N -0.743 115.206 115.700 0.416 0.000 2.733 146 S HA 0.186 4.656 4.470 -0.000 0.000 0.294 146 S C 0.328 175.087 174.600 0.265 0.000 1.149 146 S CA -0.683 57.711 58.200 0.324 0.000 1.034 146 S CB 0.638 63.964 63.200 0.209 0.000 1.015 146 S HN 0.787 nan 8.310 nan 0.000 0.486 147 H N 4.132 123.310 119.070 0.180 0.000 2.478 147 H HA -0.231 4.325 4.556 -0.000 0.000 0.294 147 H C 1.163 176.539 175.328 0.080 0.000 1.125 147 H CA 2.166 58.291 56.048 0.129 0.000 1.225 147 H CB -0.989 28.844 29.762 0.118 0.000 1.360 147 H HN 0.664 nan 8.280 nan 0.000 0.519 148 N N 0.992 119.252 118.700 -0.732 0.000 2.036 148 N HA -0.155 4.585 4.740 -0.000 0.000 0.199 148 N C 2.208 177.589 175.510 -0.214 0.000 1.036 148 N CA 2.486 55.211 53.050 -0.541 0.000 0.870 148 N CB -0.391 37.909 38.487 -0.312 0.000 1.055 148 N HN 0.391 nan 8.380 nan 0.000 0.436 149 V N 1.072 120.923 119.914 -0.105 0.000 2.300 149 V HA -0.096 4.024 4.120 -0.000 0.000 0.241 149 V C 2.667 178.728 176.094 -0.054 0.000 1.034 149 V CA 0.956 63.218 62.300 -0.063 0.000 1.021 149 V CB -0.886 30.914 31.823 -0.038 0.000 0.662 149 V HN 0.009 nan 8.190 nan 0.000 0.458 150 V N 0.803 120.704 119.914 -0.021 0.000 2.252 150 V HA -0.333 3.787 4.120 -0.000 0.000 0.255 150 V C 2.337 178.404 176.094 -0.045 0.000 1.071 150 V CA 2.544 64.824 62.300 -0.033 0.000 1.050 150 V CB -0.776 31.061 31.823 0.022 0.000 0.654 150 V HN 0.481 nan 8.190 nan 0.000 0.448 151 L N -0.595 120.614 121.223 -0.022 0.000 2.418 151 L HA 0.248 4.588 4.340 -0.000 0.000 0.218 151 L C 1.476 178.318 176.870 -0.046 0.000 1.125 151 L CA 0.292 55.122 54.840 -0.017 0.000 0.835 151 L CB -0.583 41.501 42.059 0.042 0.000 0.953 151 L HN 0.327 nan 8.230 nan 0.000 0.454 152 A N 0.764 123.543 122.820 -0.068 0.000 2.448 152 A HA 0.137 4.457 4.320 -0.000 0.000 0.239 152 A C 0.294 177.844 177.584 -0.057 0.000 1.080 152 A CA -0.290 51.706 52.037 -0.069 0.000 0.779 152 A CB -0.020 18.935 19.000 -0.074 0.000 1.026 152 A HN 0.267 nan 8.150 nan 0.000 0.499 153 N N 0.000 118.668 118.700 -0.054 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 153 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667