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 1r0b_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 T N -1.628 112.953 114.554 0.046 0.000 3.538 2 T HA 0.114 4.464 4.350 0.001 0.000 0.204 2 T C -0.089 174.673 174.700 0.104 0.000 0.870 2 T CA 0.623 62.767 62.100 0.074 0.000 1.727 2 T CB -0.045 68.878 68.868 0.091 0.000 1.685 2 T HN 0.630 nan 8.240 nan 0.000 0.454 3 H N 1.877 120.960 119.070 0.021 0.000 2.640 3 H HA 0.472 5.029 4.556 0.001 0.000 0.297 3 H C -1.269 174.068 175.328 0.014 0.000 1.073 3 H CA -0.443 55.617 56.048 0.020 0.000 1.305 3 H CB 0.190 29.972 29.762 0.034 0.000 1.404 3 H HN 0.217 nan 8.280 nan 0.000 0.459 4 D N 4.864 125.036 120.400 -0.379 0.000 2.826 4 D HA 0.068 4.709 4.640 0.001 0.000 0.239 4 D C -1.338 174.811 176.300 -0.252 0.000 1.329 4 D CA -0.527 53.299 54.000 -0.289 0.000 0.854 4 D CB 0.081 40.812 40.800 -0.115 0.000 1.494 4 D HN 0.579 nan 8.370 nan 0.000 0.540 5 N N 1.458 119.960 118.700 -0.331 0.000 2.284 5 N HA 0.156 4.897 4.740 0.001 0.000 0.300 5 N C 0.245 175.687 175.510 -0.114 0.000 1.047 5 N CA -0.492 52.455 53.050 -0.171 0.000 0.821 5 N CB 2.490 40.894 38.487 -0.138 0.000 1.337 5 N HN 0.152 nan 8.380 nan 0.000 0.482 6 K N 2.270 122.634 120.400 -0.060 0.000 2.968 6 K HA 0.228 4.549 4.320 0.001 0.000 0.249 6 K C -0.634 175.956 176.600 -0.016 0.000 1.062 6 K CA 0.158 56.424 56.287 -0.035 0.000 1.215 6 K CB -0.255 32.231 32.500 -0.023 0.000 1.097 6 K HN 0.455 nan 8.250 nan 0.000 0.462 7 L N 0.590 121.805 121.223 -0.012 0.000 2.350 7 L HA 0.328 4.668 4.340 0.001 0.000 0.260 7 L C -0.521 176.368 176.870 0.031 0.000 1.015 7 L CA -1.148 53.699 54.840 0.011 0.000 0.821 7 L CB 2.316 44.384 42.059 0.016 0.000 1.370 7 L HN 0.082 nan 8.230 nan 0.000 0.416 8 Q N 1.800 121.621 119.800 0.035 0.000 2.294 8 Q HA 0.521 4.862 4.340 0.001 0.000 0.257 8 Q C -0.685 175.347 176.000 0.054 0.000 0.955 8 Q CA -0.385 55.445 55.803 0.046 0.000 0.936 8 Q CB 1.827 30.584 28.738 0.033 0.000 1.188 8 Q HN 0.457 nan 8.270 nan 0.000 0.420 9 V N -0.771 119.186 119.914 0.073 0.000 3.156 9 V HA 0.543 4.664 4.120 0.001 0.000 0.310 9 V C -0.948 175.178 176.094 0.054 0.000 1.234 9 V CA -1.065 61.274 62.300 0.065 0.000 1.065 9 V CB 2.383 34.260 31.823 0.090 0.000 1.088 9 V HN 0.786 nan 8.190 nan 0.000 0.451 10 E N 1.095 121.316 120.200 0.035 0.000 3.666 10 E HA 0.606 4.957 4.350 0.001 0.000 0.230 10 E C 0.016 176.631 176.600 0.025 0.000 1.235 10 E CA -0.401 56.019 56.400 0.034 0.000 1.096 10 E CB 1.347 31.061 29.700 0.025 0.000 1.287 10 E HN 1.156 nan 8.360 nan 0.000 0.406 11 A N 2.350 125.187 122.820 0.027 0.000 2.624 11 A HA 0.020 4.341 4.320 0.001 0.000 0.231 11 A C 0.533 178.098 177.584 -0.031 0.000 1.034 11 A CA 0.392 52.426 52.037 -0.005 0.000 0.754 11 A CB -0.302 18.723 19.000 0.041 0.000 0.953 11 A HN 0.619 nan 8.150 nan 0.000 0.509 12 I N 0.528 120.988 120.570 -0.184 0.000 2.371 12 I HA 0.352 4.522 4.170 0.001 0.000 0.282 12 I C 0.224 176.041 176.117 -0.501 0.000 1.031 12 I CA -0.832 60.310 61.300 -0.264 0.000 1.180 12 I CB 1.012 38.899 38.000 -0.187 0.000 1.336 12 I HN 0.712 nan 8.210 nan 0.000 0.467 13 K N 6.544 126.425 120.400 -0.865 0.000 2.437 13 K HA -0.044 4.277 4.320 0.001 0.000 0.277 13 K C 0.372 176.747 176.600 -0.374 0.000 1.073 13 K CA 0.052 55.763 56.287 -0.960 0.000 1.105 13 K CB 0.254 32.322 32.500 -0.719 0.000 0.881 13 K HN 0.743 nan 8.250 nan 0.000 0.475 14 R N 1.935 122.291 120.500 -0.241 0.000 2.496 14 R HA -0.173 4.168 4.340 0.001 0.000 0.326 14 R C -0.988 175.246 176.300 -0.109 0.000 1.032 14 R CA 1.052 57.120 56.100 -0.053 0.000 0.827 14 R CB -1.494 28.802 30.300 -0.008 0.000 2.368 14 R HN 0.969 nan 8.270 nan 0.000 0.490 15 G N 0.765 109.467 108.800 -0.162 0.000 2.489 15 G HA2 0.581 4.541 3.960 0.001 0.000 0.305 15 G HA3 0.581 4.541 3.960 0.001 0.000 0.305 15 G C -1.361 173.272 174.900 -0.445 0.000 1.311 15 G CA -0.191 44.676 45.100 -0.387 0.000 0.813 15 G HN 0.414 nan 8.290 nan 0.000 0.480 16 T N 0.065 114.352 114.554 -0.444 0.000 2.824 16 T HA 0.635 4.986 4.350 0.001 0.000 0.282 16 T C -0.711 173.888 174.700 -0.169 0.000 0.993 16 T CA -0.404 61.519 62.100 -0.296 0.000 0.967 16 T CB 1.793 70.454 68.868 -0.345 0.000 0.960 16 T HN 0.562 nan 8.240 nan 0.000 0.441 17 V N 4.391 124.243 119.914 -0.103 0.000 2.540 17 V HA 0.548 4.669 4.120 0.001 0.000 0.302 17 V C -0.475 175.586 176.094 -0.055 0.000 1.035 17 V CA -0.877 61.378 62.300 -0.075 0.000 0.873 17 V CB 1.741 33.528 31.823 -0.060 0.000 0.992 17 V HN 0.814 nan 8.190 nan 0.000 0.428 18 I N 5.295 125.834 120.570 -0.051 0.000 2.420 18 I HA 0.409 4.580 4.170 0.001 0.000 0.282 18 I C -0.420 175.681 176.117 -0.027 0.000 1.019 18 I CA -0.482 60.794 61.300 -0.041 0.000 1.130 18 I CB 1.397 39.366 38.000 -0.052 0.000 1.262 18 I HN 0.700 nan 8.210 nan 0.000 0.454 19 D N 4.480 124.862 120.400 -0.030 0.000 2.487 19 D HA 0.232 4.873 4.640 0.001 0.000 0.262 19 D C 0.228 176.567 176.300 0.065 0.000 1.130 19 D CA -0.573 53.413 54.000 -0.022 0.000 1.038 19 D CB 0.588 41.322 40.800 -0.110 0.000 1.142 19 D HN 0.658 nan 8.370 nan 0.000 0.575 20 H N -1.641 117.432 119.070 0.005 0.000 2.770 20 H HA -0.159 4.398 4.556 0.001 0.000 0.309 20 H C -0.646 174.685 175.328 0.005 0.000 1.206 20 H CA -0.303 55.749 56.048 0.007 0.000 1.147 20 H CB -1.244 28.523 29.762 0.008 0.000 1.422 20 H HN 0.223 nan 8.280 nan 0.000 0.420 21 I N 1.902 122.539 120.570 0.112 0.000 2.304 21 I HA 0.172 4.343 4.170 0.001 0.000 0.291 21 I C -1.814 174.331 176.117 0.046 0.000 1.018 21 I CA -1.988 59.348 61.300 0.059 0.000 1.260 21 I CB 0.839 38.858 38.000 0.032 0.000 1.390 21 I HN -0.041 nan 8.210 nan 0.000 0.475 22 P HA -0.013 nan 4.420 nan 0.000 0.266 22 P C -0.398 176.921 177.300 0.033 0.000 1.186 22 P CA -0.085 63.029 63.100 0.024 0.000 0.767 22 P CB 0.399 32.114 31.700 0.024 0.000 0.820 23 A N 3.142 125.976 122.820 0.025 0.000 2.492 23 A HA 0.037 4.358 4.320 0.001 0.000 0.236 23 A C 0.514 178.123 177.584 0.041 0.000 1.078 23 A CA 0.095 52.149 52.037 0.028 0.000 0.773 23 A CB -0.527 18.482 19.000 0.014 0.000 1.023 23 A HN 0.621 nan 8.150 nan 0.000 0.504 24 Q N -1.045 118.785 119.800 0.051 0.000 2.453 24 Q HA -0.182 4.159 4.340 0.001 0.000 0.294 24 Q C 0.193 176.259 176.000 0.109 0.000 1.295 24 Q CA 1.269 57.118 55.803 0.077 0.000 0.853 24 Q CB -1.534 27.232 28.738 0.047 0.000 1.193 24 Q HN 0.739 nan 8.270 nan 0.000 0.461 25 I N -3.848 116.784 120.570 0.104 0.000 5.061 25 I HA 0.046 4.217 4.170 0.001 0.000 0.336 25 I C 1.895 178.038 176.117 0.043 0.000 1.247 25 I CA 1.034 62.387 61.300 0.088 0.000 1.418 25 I CB -0.564 37.483 38.000 0.078 0.000 1.467 25 I HN 0.219 nan 8.210 nan 0.000 0.510 26 G N 1.462 110.300 108.800 0.063 0.000 2.434 26 G HA2 -0.300 3.661 3.960 0.001 0.000 0.214 26 G HA3 -0.300 3.661 3.960 0.001 0.000 0.214 26 G C 1.554 176.479 174.900 0.043 0.000 1.202 26 G CA 0.824 45.946 45.100 0.036 0.000 0.788 26 G HN 0.280 nan 8.290 nan 0.000 0.539 27 F N 1.684 121.620 119.950 -0.024 0.000 2.126 27 F HA -0.067 4.461 4.527 0.001 0.000 0.299 27 F C 2.556 178.340 175.800 -0.028 0.000 1.096 27 F CA 2.214 60.202 58.000 -0.021 0.000 1.255 27 F CB -0.113 38.881 39.000 -0.010 0.000 0.997 27 F HN 0.148 nan 8.300 nan 0.000 0.479 28 K N 0.356 120.775 120.400 0.033 0.000 2.103 28 K HA -0.170 4.150 4.320 0.001 0.000 0.207 28 K C 2.067 178.530 176.600 -0.229 0.000 1.048 28 K CA 1.789 58.031 56.287 -0.076 0.000 0.930 28 K CB -0.298 32.241 32.500 0.064 0.000 0.716 28 K HN 0.436 nan 8.250 nan 0.000 0.444 29 L N 0.489 121.575 121.223 -0.229 0.000 2.179 29 L HA -0.071 4.270 4.340 0.001 0.000 0.208 29 L C 1.900 178.648 176.870 -0.204 0.000 1.096 29 L CA 0.565 55.231 54.840 -0.291 0.000 0.779 29 L CB -0.040 41.842 42.059 -0.296 0.000 0.922 29 L HN 0.203 nan 8.230 nan 0.000 0.443 30 L N -1.147 119.944 121.223 -0.220 0.000 2.509 30 L HA 0.023 4.364 4.340 0.001 0.000 0.222 30 L C 1.948 178.652 176.870 -0.276 0.000 1.123 30 L CA 0.523 55.244 54.840 -0.197 0.000 0.856 30 L CB -0.165 41.795 42.059 -0.165 0.000 0.985 30 L HN 0.259 nan 8.230 nan 0.000 0.456 31 S N -1.893 113.557 115.700 -0.417 0.000 2.578 31 S HA 0.295 4.765 4.470 0.001 0.000 0.231 31 S C 1.127 175.590 174.600 -0.229 0.000 0.994 31 S CA -0.386 57.544 58.200 -0.450 0.000 0.956 31 S CB 0.419 63.055 63.200 -0.940 0.000 0.870 31 S HN 0.283 nan 8.310 nan 0.000 0.494 32 L N -1.244 119.899 121.223 -0.133 0.000 2.862 32 L HA 0.478 4.819 4.340 0.001 0.000 0.169 32 L C 0.621 177.519 176.870 0.046 0.000 1.164 32 L CA 0.171 54.998 54.840 -0.021 0.000 0.858 32 L CB -0.149 41.920 42.059 0.017 0.000 1.329 32 L HN 0.210 nan 8.230 nan 0.000 0.514 33 F N 1.764 121.599 119.950 -0.192 0.000 2.716 33 F HA 0.086 4.614 4.527 0.001 0.000 0.301 33 F C 0.468 176.203 175.800 -0.109 0.000 1.210 33 F CA -0.283 57.637 58.000 -0.134 0.000 1.422 33 F CB -1.239 37.680 39.000 -0.135 0.000 1.073 33 F HN 0.001 nan 8.300 nan 0.000 0.525 34 K N 0.959 121.367 120.400 0.014 0.000 4.430 34 K HA -0.210 4.110 4.320 0.001 0.000 0.283 34 K C -0.072 176.518 176.600 -0.018 0.000 0.845 34 K CA 0.167 56.437 56.287 -0.029 0.000 0.819 34 K CB -1.357 31.118 32.500 -0.041 0.000 1.735 34 K HN 0.378 nan 8.250 nan 0.000 0.429 35 L N 1.383 122.587 121.223 -0.032 0.000 3.001 35 L HA 0.060 4.401 4.340 0.001 0.000 0.234 35 L C 0.968 177.812 176.870 -0.044 0.000 1.321 35 L CA -0.038 54.781 54.840 -0.035 0.000 1.138 35 L CB 0.042 42.073 42.059 -0.046 0.000 1.503 35 L HN 0.398 nan 8.230 nan 0.000 0.487 36 T N -2.722 111.808 114.554 -0.040 0.000 2.955 36 T HA -0.038 4.313 4.350 0.001 0.000 0.251 36 T C 0.993 175.677 174.700 -0.026 0.000 1.002 36 T CA -0.166 61.913 62.100 -0.035 0.000 0.970 36 T CB 0.412 69.258 68.868 -0.038 0.000 1.091 36 T HN 0.278 nan 8.240 nan 0.000 0.495 37 E N 2.987 123.172 120.200 -0.024 0.000 2.323 37 E HA 0.061 4.412 4.350 0.001 0.000 0.313 37 E C -1.041 175.548 176.600 -0.019 0.000 1.236 37 E CA 0.269 56.658 56.400 -0.019 0.000 1.333 37 E CB -0.495 29.195 29.700 -0.016 0.000 1.138 37 E HN 0.173 nan 8.360 nan 0.000 0.492 38 T N 2.634 117.176 114.554 -0.021 0.000 3.186 38 T HA 0.110 4.461 4.350 0.001 0.000 0.320 38 T C -1.000 173.687 174.700 -0.021 0.000 0.955 38 T CA -0.879 61.207 62.100 -0.023 0.000 1.030 38 T CB 0.991 69.839 68.868 -0.034 0.000 1.013 38 T HN 0.141 nan 8.240 nan 0.000 0.454 39 D N 3.194 123.584 120.400 -0.017 0.000 2.845 39 D HA 0.253 4.894 4.640 0.001 0.000 0.235 39 D C 0.286 176.576 176.300 -0.017 0.000 1.158 39 D CA 0.150 54.141 54.000 -0.014 0.000 0.990 39 D CB 0.538 41.333 40.800 -0.009 0.000 1.094 39 D HN 0.359 nan 8.370 nan 0.000 0.486 40 Q N 0.311 120.096 119.800 -0.025 0.000 2.416 40 Q HA 0.247 4.588 4.340 0.001 0.000 0.281 40 Q C -0.890 175.088 176.000 -0.036 0.000 1.067 40 Q CA -0.847 54.936 55.803 -0.032 0.000 0.809 40 Q CB 2.106 30.818 28.738 -0.044 0.000 1.418 40 Q HN 0.100 nan 8.270 nan 0.000 0.411 41 R N 3.300 123.778 120.500 -0.038 0.000 2.404 41 R HA 0.289 4.630 4.340 0.001 0.000 0.315 41 R C -0.630 175.641 176.300 -0.048 0.000 1.032 41 R CA 0.153 56.232 56.100 -0.035 0.000 0.992 41 R CB -0.516 29.766 30.300 -0.029 0.000 0.959 41 R HN 0.669 nan 8.270 nan 0.000 0.428 42 I N 0.724 121.270 120.570 -0.039 0.000 2.474 42 I HA 0.475 4.646 4.170 0.001 0.000 0.294 42 I C -0.902 175.197 176.117 -0.029 0.000 1.005 42 I CA -0.715 60.559 61.300 -0.045 0.000 1.113 42 I CB 2.544 40.518 38.000 -0.043 0.000 1.289 42 I HN 0.293 nan 8.210 nan 0.000 0.436 43 T N 6.720 121.256 114.554 -0.029 0.000 2.792 43 T HA 0.604 4.955 4.350 0.001 0.000 0.280 43 T C -0.275 174.420 174.700 -0.009 0.000 0.990 43 T CA -0.211 61.881 62.100 -0.014 0.000 0.960 43 T CB 1.331 70.193 68.868 -0.011 0.000 0.939 43 T HN 0.437 nan 8.240 nan 0.000 0.439 44 I N 2.895 123.467 120.570 0.004 0.000 2.371 44 I HA 0.445 4.616 4.170 0.001 0.000 0.282 44 I C 0.800 176.930 176.117 0.022 0.000 1.031 44 I CA -0.409 60.899 61.300 0.014 0.000 1.180 44 I CB 1.163 39.180 38.000 0.027 0.000 1.336 44 I HN 0.711 nan 8.210 nan 0.000 0.467 45 G N 7.610 116.423 108.800 0.020 0.000 2.347 45 G HA2 0.699 4.660 3.960 0.001 0.000 0.314 45 G HA3 0.699 4.660 3.960 0.001 0.000 0.314 45 G C -0.733 174.186 174.900 0.031 0.000 1.126 45 G CA -0.385 44.730 45.100 0.024 0.000 0.929 45 G HN 0.407 nan 8.290 nan 0.000 0.441 46 L N 2.512 123.755 121.223 0.033 0.000 2.362 46 L HA 0.415 4.756 4.340 0.001 0.000 0.275 46 L C -0.277 176.609 176.870 0.026 0.000 0.998 46 L CA -1.127 53.736 54.840 0.038 0.000 0.820 46 L CB 1.750 43.838 42.059 0.048 0.000 1.270 46 L HN 0.573 nan 8.230 nan 0.000 0.415 47 N N 3.234 121.950 118.700 0.027 0.000 2.726 47 N HA -0.153 4.588 4.740 0.001 0.000 0.253 47 N C -1.219 174.303 175.510 0.020 0.000 1.059 47 N CA 0.687 53.749 53.050 0.019 0.000 0.701 47 N CB -0.984 37.509 38.487 0.009 0.000 0.899 47 N HN 0.491 nan 8.380 nan 0.000 0.548 48 L N 0.010 121.249 121.223 0.027 0.000 2.381 48 L HA 0.493 4.834 4.340 0.001 0.000 0.268 48 L C -2.051 174.840 176.870 0.036 0.000 0.997 48 L CA -1.758 53.099 54.840 0.028 0.000 0.818 48 L CB 2.523 44.600 42.059 0.030 0.000 1.310 48 L HN -0.190 nan 8.230 nan 0.000 0.416 49 P HA 0.208 nan 4.420 nan 0.000 0.206 49 P C 0.272 177.599 177.300 0.046 0.000 1.854 49 P CA 0.010 63.133 63.100 0.037 0.000 0.969 49 P CB 1.051 32.766 31.700 0.024 0.000 1.843 50 S N 0.361 116.096 115.700 0.058 0.000 2.371 50 S HA 0.050 4.521 4.470 0.001 0.000 0.219 50 S C 1.925 176.564 174.600 0.066 0.000 1.040 50 S CA 1.462 59.694 58.200 0.053 0.000 0.958 50 S CB -0.677 62.551 63.200 0.046 0.000 0.860 50 S HN 0.315 nan 8.310 nan 0.000 0.487 51 G N 1.492 110.359 108.800 0.113 0.000 2.616 51 G HA2 0.031 3.992 3.960 0.001 0.000 0.215 51 G HA3 0.031 3.992 3.960 0.001 0.000 0.215 51 G C 0.616 175.651 174.900 0.226 0.000 1.284 51 G CA 0.614 45.808 45.100 0.155 0.000 0.823 51 G HN 0.390 nan 8.290 nan 0.000 0.569 52 E N -1.138 119.214 120.200 0.254 0.000 2.396 52 E HA 0.464 4.815 4.350 0.001 0.000 0.251 52 E C 0.118 176.748 176.600 0.050 0.000 0.949 52 E CA -0.932 55.537 56.400 0.114 0.000 0.834 52 E CB 1.034 30.761 29.700 0.045 0.000 1.309 52 E HN -0.051 nan 8.360 nan 0.000 0.405 53 M N 1.606 121.219 119.600 0.022 0.000 3.706 53 M HA 0.322 4.803 4.480 0.001 0.000 0.204 53 M C 0.204 176.503 176.300 -0.003 0.000 1.455 53 M CA 0.061 55.367 55.300 0.011 0.000 1.659 53 M CB -1.045 31.559 32.600 0.007 0.000 1.076 53 M HN 0.407 nan 8.290 nan 0.000 0.577 54 G N 0.603 109.401 108.800 -0.005 0.000 2.766 54 G HA2 0.617 4.578 3.960 0.001 0.000 0.288 54 G HA3 0.617 4.578 3.960 0.001 0.000 0.288 54 G C -0.869 174.030 174.900 -0.002 0.000 1.408 54 G CA -0.972 44.119 45.100 -0.015 0.000 0.852 54 G HN 0.424 nan 8.290 nan 0.000 0.487 55 R N 0.887 121.386 120.500 -0.003 0.000 2.296 55 R HA 0.250 4.591 4.340 0.001 0.000 0.327 55 R C 0.390 176.699 176.300 0.014 0.000 1.137 55 R CA -0.303 55.802 56.100 0.007 0.000 1.020 55 R CB 0.711 31.014 30.300 0.004 0.000 1.110 55 R HN 0.642 nan 8.270 nan 0.000 0.499 56 K N 0.927 121.346 120.400 0.031 0.000 2.288 56 K HA 0.413 4.734 4.320 0.001 0.000 0.234 56 K C -1.000 175.629 176.600 0.049 0.000 1.037 56 K CA -0.833 55.483 56.287 0.048 0.000 0.914 56 K CB 1.288 33.845 32.500 0.095 0.000 1.197 56 K HN 0.044 nan 8.250 nan 0.000 0.471 57 D N 0.356 120.788 120.400 0.054 0.000 2.787 57 D HA 0.388 5.029 4.640 0.001 0.000 0.246 57 D C -1.317 175.005 176.300 0.037 0.000 1.150 57 D CA -0.343 53.683 54.000 0.044 0.000 0.864 57 D CB 1.750 42.576 40.800 0.043 0.000 1.481 57 D HN 0.372 nan 8.370 nan 0.000 0.509 58 L N 2.267 123.507 121.223 0.027 0.000 2.341 58 L HA 0.566 4.907 4.340 0.001 0.000 0.278 58 L C -0.769 176.100 176.870 -0.002 0.000 1.005 58 L CA -0.751 54.097 54.840 0.012 0.000 0.818 58 L CB 1.477 43.544 42.059 0.014 0.000 1.259 58 L HN 0.325 nan 8.230 nan 0.000 0.418 59 I N 4.545 125.103 120.570 -0.020 0.000 2.428 59 I HA 0.259 4.430 4.170 0.001 0.000 0.279 59 I C -0.382 175.705 176.117 -0.050 0.000 1.040 59 I CA -0.740 60.539 61.300 -0.035 0.000 1.171 59 I CB 0.867 38.837 38.000 -0.050 0.000 1.312 59 I HN 0.366 nan 8.210 nan 0.000 0.470 60 K N 7.256 127.628 120.400 -0.047 0.000 2.276 60 K HA 0.635 4.956 4.320 0.001 0.000 0.283 60 K C -0.525 176.025 176.600 -0.084 0.000 1.044 60 K CA -0.300 55.949 56.287 -0.065 0.000 0.944 60 K CB 1.957 34.428 32.500 -0.049 0.000 1.012 60 K HN 0.538 nan 8.250 nan 0.000 0.472 61 I N 1.531 122.028 120.570 -0.122 0.000 2.607 61 I HA 0.165 4.336 4.170 0.001 0.000 0.290 61 I C -0.117 175.881 176.117 -0.199 0.000 1.129 61 I CA -0.731 60.483 61.300 -0.144 0.000 1.042 61 I CB 2.407 40.317 38.000 -0.151 0.000 1.242 61 I HN 0.350 nan 8.210 nan 0.000 0.421 62 E N 4.363 124.461 120.200 -0.170 0.000 2.129 62 E HA 0.093 4.444 4.350 0.001 0.000 0.283 62 E C -0.102 176.360 176.600 -0.231 0.000 1.080 62 E CA -0.121 56.167 56.400 -0.186 0.000 0.867 62 E CB 0.376 30.006 29.700 -0.118 0.000 1.056 62 E HN 0.568 nan 8.360 nan 0.000 0.404 63 N N 2.738 121.221 118.700 -0.362 0.000 2.714 63 N HA -0.178 4.563 4.740 0.001 0.000 0.253 63 N C -1.236 174.039 175.510 -0.392 0.000 1.024 63 N CA 1.052 53.859 53.050 -0.405 0.000 0.726 63 N CB -0.876 37.579 38.487 -0.053 0.000 0.908 63 N HN 0.357 nan 8.380 nan 0.000 0.542 64 T N 1.508 115.714 114.554 -0.580 0.000 3.630 64 T HA 0.240 4.591 4.350 0.001 0.000 0.238 64 T C -0.308 174.230 174.700 -0.271 0.000 1.195 64 T CA -0.458 61.474 62.100 -0.280 0.000 1.433 64 T CB -0.535 68.228 68.868 -0.175 0.000 0.940 64 T HN 0.234 nan 8.240 nan 0.000 0.641 65 F N 2.221 122.161 119.950 -0.017 0.000 2.538 65 F HA 0.203 4.731 4.527 0.001 0.000 0.382 65 F C 0.761 176.559 175.800 -0.003 0.000 1.069 65 F CA -0.875 57.117 58.000 -0.014 0.000 1.138 65 F CB -0.235 38.756 39.000 -0.014 0.000 1.068 65 F HN 0.199 nan 8.300 nan 0.000 0.556 66 L N 3.813 125.110 121.223 0.124 0.000 2.315 66 L HA 0.218 4.559 4.340 0.001 0.000 0.283 66 L C 0.738 177.668 176.870 0.100 0.000 1.089 66 L CA -0.421 54.474 54.840 0.091 0.000 0.833 66 L CB 0.267 42.358 42.059 0.053 0.000 1.170 66 L HN 0.576 nan 8.230 nan 0.000 0.442 67 S N 1.795 117.549 115.700 0.091 0.000 2.553 67 S HA -0.083 4.388 4.470 0.001 0.000 0.271 67 S C 1.293 175.931 174.600 0.063 0.000 1.362 67 S CA -0.266 57.976 58.200 0.071 0.000 1.010 67 S CB 0.387 63.621 63.200 0.058 0.000 0.865 67 S HN 0.666 nan 8.310 nan 0.000 0.543 68 E N 0.616 120.846 120.200 0.050 0.000 2.396 68 E HA -0.183 4.168 4.350 0.001 0.000 0.200 68 E C 0.624 177.255 176.600 0.053 0.000 1.023 68 E CA 0.721 57.149 56.400 0.045 0.000 0.857 68 E CB -0.018 29.702 29.700 0.034 0.000 0.775 68 E HN 0.481 nan 8.360 nan 0.000 0.525 69 D N 0.159 120.595 120.400 0.060 0.000 2.277 69 D HA -0.065 4.575 4.640 0.001 0.000 0.209 69 D C 1.674 178.035 176.300 0.101 0.000 0.970 69 D CA 0.503 54.546 54.000 0.072 0.000 0.874 69 D CB 0.151 40.989 40.800 0.064 0.000 0.982 69 D HN 0.143 nan 8.370 nan 0.000 0.504 70 Q N 0.986 120.849 119.800 0.105 0.000 2.432 70 Q HA -0.042 4.299 4.340 0.001 0.000 0.205 70 Q C 2.057 178.123 176.000 0.110 0.000 0.945 70 Q CA 0.321 56.214 55.803 0.151 0.000 0.924 70 Q CB 0.566 29.389 28.738 0.143 0.000 1.016 70 Q HN 0.203 nan 8.270 nan 0.000 0.503 71 V N -2.829 117.125 119.914 0.066 0.000 2.599 71 V HA -0.056 4.065 4.120 0.001 0.000 0.245 71 V C 1.247 177.359 176.094 0.029 0.000 1.046 71 V CA 1.358 63.671 62.300 0.023 0.000 1.065 71 V CB -0.274 31.565 31.823 0.026 0.000 0.703 71 V HN 0.057 nan 8.190 nan 0.000 0.464 72 D N 0.864 121.300 120.400 0.059 0.000 2.178 72 D HA -0.169 4.472 4.640 0.001 0.000 0.201 72 D C 2.244 178.602 176.300 0.098 0.000 0.980 72 D CA 1.653 55.694 54.000 0.068 0.000 0.842 72 D CB -0.423 40.419 40.800 0.070 0.000 0.948 72 D HN 0.607 nan 8.370 nan 0.000 0.472 73 Q N -0.358 119.530 119.800 0.147 0.000 2.561 73 Q HA 0.008 4.349 4.340 0.001 0.000 0.217 73 Q C 1.595 177.683 176.000 0.147 0.000 0.980 73 Q CA 0.361 56.323 55.803 0.265 0.000 0.927 73 Q CB 0.093 29.146 28.738 0.525 0.000 0.980 73 Q HN 0.391 nan 8.270 nan 0.000 0.525 74 L N -1.712 119.505 121.223 -0.010 0.000 2.515 74 L HA 0.224 4.565 4.340 0.001 0.000 0.223 74 L C 2.151 179.062 176.870 0.069 0.000 1.079 74 L CA 0.197 54.979 54.840 -0.097 0.000 0.857 74 L CB -0.302 41.648 42.059 -0.182 0.000 1.050 74 L HN 0.050 nan 8.230 nan 0.000 0.476 75 A N 0.580 123.443 122.820 0.072 0.000 2.186 75 A HA -0.165 4.156 4.320 0.001 0.000 0.219 75 A C 2.153 179.788 177.584 0.085 0.000 1.159 75 A CA 1.368 53.447 52.037 0.071 0.000 0.680 75 A CB -0.442 18.594 19.000 0.059 0.000 0.787 75 A HN 0.391 nan 8.150 nan 0.000 0.467 76 L N -2.735 118.560 121.223 0.120 0.000 2.567 76 L HA 0.161 4.502 4.340 0.001 0.000 0.225 76 L C 1.427 178.204 176.870 -0.155 0.000 1.119 76 L CA 0.873 55.731 54.840 0.031 0.000 0.871 76 L CB 0.090 42.154 42.059 0.007 0.000 1.036 76 L HN 0.467 nan 8.230 nan 0.000 0.459 77 Y N -1.610 118.684 120.300 -0.010 0.000 2.512 77 Y HA 0.519 5.070 4.550 0.001 0.000 0.268 77 Y C 0.896 176.774 175.900 -0.037 0.000 1.102 77 Y CA 0.005 58.081 58.100 -0.040 0.000 1.261 77 Y CB 0.475 38.889 38.460 -0.077 0.000 1.250 77 Y HN -0.026 nan 8.280 nan 0.000 0.506 78 A N 0.037 122.929 122.820 0.120 0.000 3.307 78 A HA 0.455 4.776 4.320 0.001 0.000 0.289 78 A C -2.417 175.198 177.584 0.051 0.000 1.138 78 A CA -0.875 51.200 52.037 0.064 0.000 0.860 78 A CB 0.116 19.144 19.000 0.046 0.000 1.318 78 A HN -0.010 nan 8.150 nan 0.000 0.551 79 P HA -0.155 nan 4.420 nan 0.000 0.222 79 P C 1.412 178.737 177.300 0.041 0.000 1.147 79 P CA 1.152 64.278 63.100 0.044 0.000 0.790 79 P CB 0.415 32.140 31.700 0.042 0.000 0.780 80 Q N -0.593 119.231 119.800 0.040 0.000 2.165 80 Q HA 0.129 4.470 4.340 0.001 0.000 0.197 80 Q C 1.065 177.120 176.000 0.092 0.000 0.952 80 Q CA 0.353 56.184 55.803 0.048 0.000 0.848 80 Q CB -0.833 27.912 28.738 0.012 0.000 0.931 80 Q HN 0.115 nan 8.270 nan 0.000 0.470 81 A N 2.484 125.359 122.820 0.093 0.000 2.580 81 A HA 0.130 4.451 4.320 0.001 0.000 0.244 81 A C 0.552 178.183 177.584 0.080 0.000 1.045 81 A CA 0.504 52.615 52.037 0.122 0.000 0.761 81 A CB -0.271 18.774 19.000 0.076 0.000 0.962 81 A HN 0.318 nan 8.150 nan 0.000 0.512 82 T N -0.244 114.352 114.554 0.069 0.000 2.902 82 T HA 0.548 4.899 4.350 0.001 0.000 0.280 82 T C -0.156 174.541 174.700 -0.004 0.000 0.992 82 T CA -0.583 61.530 62.100 0.021 0.000 1.015 82 T CB 1.554 70.416 68.868 -0.011 0.000 1.044 82 T HN 1.241 nan 8.240 nan 0.000 0.520 83 V N 1.718 121.631 119.914 -0.002 0.000 2.482 83 V HA 0.433 4.554 4.120 0.001 0.000 0.295 83 V C -1.123 174.973 176.094 0.003 0.000 1.026 83 V CA -0.886 61.410 62.300 -0.006 0.000 0.856 83 V CB 1.090 32.913 31.823 -0.001 0.000 1.001 83 V HN 1.012 nan 8.190 nan 0.000 0.424 84 N N 5.613 124.309 118.700 -0.006 0.000 2.419 84 N HA 0.515 5.256 4.740 0.001 0.000 0.277 84 N C -0.631 174.895 175.510 0.027 0.000 1.006 84 N CA -0.692 52.363 53.050 0.007 0.000 0.923 84 N CB 1.643 40.126 38.487 -0.008 0.000 1.140 84 N HN 0.580 nan 8.380 nan 0.000 0.488 85 R N 3.220 123.761 120.500 0.069 0.000 2.265 85 R HA 0.461 4.801 4.340 0.001 0.000 0.319 85 R C -0.992 175.378 176.300 0.116 0.000 1.006 85 R CA -0.292 55.900 56.100 0.153 0.000 0.880 85 R CB 0.494 30.901 30.300 0.179 0.000 1.077 85 R HN 0.558 nan 8.270 nan 0.000 0.454 86 I N 2.916 123.563 120.570 0.129 0.000 2.509 86 I HA 0.260 4.431 4.170 0.001 0.000 0.293 86 I C -0.852 175.310 176.117 0.074 0.000 1.020 86 I CA -0.981 60.351 61.300 0.054 0.000 1.088 86 I CB 2.304 40.283 38.000 -0.035 0.000 1.267 86 I HN 0.430 nan 8.210 nan 0.000 0.430 87 D N 5.842 126.263 120.400 0.035 0.000 2.493 87 D HA 0.135 4.776 4.640 0.001 0.000 0.235 87 D C -0.178 176.118 176.300 -0.006 0.000 1.117 87 D CA 0.097 54.113 54.000 0.026 0.000 0.930 87 D CB 0.414 41.225 40.800 0.018 0.000 1.010 87 D HN 0.553 nan 8.370 nan 0.000 0.514 88 N N 2.602 121.261 118.700 -0.067 0.000 2.568 88 N HA -0.300 4.440 4.740 0.001 0.000 0.277 88 N C -0.232 175.274 175.510 -0.007 0.000 1.200 88 N CA 0.467 53.462 53.050 -0.092 0.000 0.702 88 N CB -1.589 36.915 38.487 0.028 0.000 0.889 88 N HN 0.543 nan 8.380 nan 0.000 0.546 89 Y N -1.917 118.370 120.300 -0.021 0.000 4.851 89 Y HA -0.341 4.210 4.550 0.001 0.000 0.233 89 Y C 0.891 176.770 175.900 -0.035 0.000 0.988 89 Y CA 1.773 59.843 58.100 -0.050 0.000 1.974 89 Y CB -1.226 37.204 38.460 -0.049 0.000 1.524 89 Y HN 0.637 nan 8.280 nan 0.000 0.525 90 E N 1.456 121.707 120.200 0.085 0.000 2.261 90 E HA 0.402 4.753 4.350 0.001 0.000 0.239 90 E C 0.159 176.780 176.600 0.036 0.000 0.991 90 E CA -0.307 56.132 56.400 0.065 0.000 0.847 90 E CB 0.471 30.208 29.700 0.062 0.000 1.223 90 E HN 0.233 nan 8.360 nan 0.000 0.446 91 V N 1.523 121.456 119.914 0.032 0.000 3.393 91 V HA 0.054 4.174 4.120 0.001 0.000 0.296 91 V C -0.003 176.107 176.094 0.028 0.000 1.204 91 V CA 0.146 62.461 62.300 0.026 0.000 1.323 91 V CB 0.804 32.645 31.823 0.031 0.000 1.017 91 V HN 0.247 nan 8.190 nan 0.000 0.511 92 V N 1.777 121.708 119.914 0.029 0.000 3.226 92 V HA 0.752 4.873 4.120 0.001 0.000 0.304 92 V C 0.827 176.935 176.094 0.023 0.000 1.336 92 V CA -0.445 61.868 62.300 0.022 0.000 1.066 92 V CB 1.308 33.138 31.823 0.012 0.000 1.087 92 V HN 1.709 nan 8.190 nan 0.000 0.451 93 G N 1.990 110.799 108.800 0.014 0.000 2.942 93 G HA2 -0.138 3.823 3.960 0.001 0.000 0.290 93 G HA3 -0.138 3.823 3.960 0.001 0.000 0.290 93 G C -0.160 174.753 174.900 0.023 0.000 0.295 93 G CA 1.105 46.214 45.100 0.015 0.000 1.201 93 G HN 1.037 nan 8.290 nan 0.000 0.204 94 K N 0.335 120.746 120.400 0.018 0.000 2.393 94 K HA 0.876 5.197 4.320 0.001 0.000 0.241 94 K C 0.003 176.614 176.600 0.018 0.000 1.055 94 K CA -0.431 55.867 56.287 0.017 0.000 0.951 94 K CB 2.066 34.573 32.500 0.011 0.000 1.285 94 K HN 0.985 nan 8.250 nan 0.000 0.500 95 S N -0.772 114.938 115.700 0.017 0.000 2.688 95 S HA 0.347 4.818 4.470 0.001 0.000 0.269 95 S C -2.196 172.417 174.600 0.021 0.000 1.060 95 S CA -1.087 57.125 58.200 0.020 0.000 0.844 95 S CB 0.957 64.171 63.200 0.024 0.000 1.095 95 S HN 0.888 nan 8.310 nan 0.000 0.466 96 R N 1.588 122.103 120.500 0.025 0.000 2.585 96 R HA 0.524 4.865 4.340 0.001 0.000 0.288 96 R C -3.161 173.156 176.300 0.029 0.000 1.194 96 R CA -1.432 54.686 56.100 0.030 0.000 1.006 96 R CB 0.279 30.602 30.300 0.039 0.000 1.229 96 R HN 0.477 nan 8.270 nan 0.000 0.412 97 P HA -0.252 nan 4.420 nan 0.000 0.274 97 P C -0.800 176.520 177.300 0.032 0.000 1.159 97 P CA 0.750 63.868 63.100 0.029 0.000 0.759 97 P CB 0.374 32.091 31.700 0.029 0.000 0.744 98 S N 1.854 117.576 115.700 0.036 0.000 2.672 98 S HA 0.353 4.824 4.470 0.001 0.000 0.291 98 S C -0.490 174.134 174.600 0.040 0.000 1.145 98 S CA -0.844 57.376 58.200 0.034 0.000 1.013 98 S CB 0.237 63.455 63.200 0.030 0.000 1.017 98 S HN 0.352 nan 8.310 nan 0.000 0.487 99 L N 5.649 126.893 121.223 0.036 0.000 2.771 99 L HA 0.074 4.415 4.340 0.001 0.000 0.278 99 L C -1.872 175.025 176.870 0.045 0.000 1.175 99 L CA -0.842 54.021 54.840 0.039 0.000 0.973 99 L CB -0.222 41.851 42.059 0.022 0.000 1.286 99 L HN 0.517 nan 8.230 nan 0.000 0.481 100 P HA -0.068 nan 4.420 nan 0.000 0.269 100 P C 0.415 177.748 177.300 0.055 0.000 1.211 100 P CA -0.012 63.129 63.100 0.068 0.000 0.781 100 P CB 0.598 32.356 31.700 0.096 0.000 0.877 101 E N 0.712 120.941 120.200 0.050 0.000 2.371 101 E HA -0.022 4.329 4.350 0.001 0.000 0.194 101 E C 0.266 176.896 176.600 0.050 0.000 1.012 101 E CA 0.618 57.041 56.400 0.039 0.000 0.860 101 E CB 0.272 29.989 29.700 0.028 0.000 0.811 101 E HN 0.281 nan 8.360 nan 0.000 0.502 102 R N -0.831 119.710 120.500 0.069 0.000 2.716 102 R HA 0.427 4.768 4.340 0.001 0.000 0.271 102 R C -1.184 175.188 176.300 0.121 0.000 1.028 102 R CA -0.622 55.535 56.100 0.096 0.000 0.883 102 R CB 1.392 31.736 30.300 0.073 0.000 1.250 102 R HN -0.060 nan 8.270 nan 0.000 0.465 103 I N 2.090 122.760 120.570 0.167 0.000 2.862 103 I HA 0.196 4.367 4.170 0.001 0.000 0.285 103 I C -0.908 175.326 176.117 0.194 0.000 1.339 103 I CA -0.557 60.839 61.300 0.160 0.000 1.002 103 I CB 0.954 39.031 38.000 0.127 0.000 1.618 103 I HN 0.333 nan 8.210 nan 0.000 0.593 104 D N 3.492 123.983 120.400 0.152 0.000 2.313 104 D HA 0.205 4.846 4.640 0.001 0.000 0.247 104 D C 0.842 177.200 176.300 0.096 0.000 1.094 104 D CA -0.023 54.066 54.000 0.149 0.000 0.925 104 D CB 0.780 41.641 40.800 0.102 0.000 1.188 104 D HN 0.318 nan 8.370 nan 0.000 0.430 105 N N -0.451 118.312 118.700 0.105 0.000 2.900 105 N HA -0.165 4.576 4.740 0.001 0.000 0.240 105 N C 0.726 176.235 175.510 -0.001 0.000 0.953 105 N CA 0.834 53.913 53.050 0.047 0.000 0.950 105 N CB -0.833 37.659 38.487 0.008 0.000 1.102 105 N HN 0.260 nan 8.380 nan 0.000 0.593 106 V N -0.613 119.303 119.914 0.004 0.000 3.219 106 V HA 0.245 4.366 4.120 0.001 0.000 0.240 106 V C 1.505 177.594 176.094 -0.008 0.000 1.222 106 V CA 0.503 62.758 62.300 -0.074 0.000 1.181 106 V CB 0.326 32.018 31.823 -0.219 0.000 0.941 106 V HN 0.047 nan 8.190 nan 0.000 0.471 107 L N -0.236 121.003 121.223 0.027 0.000 2.770 107 L HA 0.586 4.927 4.340 0.001 0.000 0.229 107 L C -0.573 176.373 176.870 0.126 0.000 1.173 107 L CA -0.495 54.334 54.840 -0.018 0.000 0.871 107 L CB 0.914 42.770 42.059 -0.337 0.000 1.682 107 L HN -0.092 nan 8.230 nan 0.000 0.523 108 V N -0.741 119.257 119.914 0.140 0.000 2.752 108 V HA 0.096 4.217 4.120 0.001 0.000 0.302 108 V C -0.606 175.714 176.094 0.377 0.000 1.133 108 V CA -1.051 61.414 62.300 0.275 0.000 0.919 108 V CB 1.636 33.579 31.823 0.200 0.000 1.026 108 V HN 0.917 nan 8.190 nan 0.000 0.429 109 C N 6.698 126.227 119.300 0.381 0.000 2.601 109 C HA 0.252 4.712 4.460 0.001 0.000 0.405 109 C C -0.832 174.243 174.990 0.141 0.000 1.441 109 C CA -0.487 58.721 59.018 0.318 0.000 1.555 109 C CB -0.003 27.794 27.740 0.095 0.000 2.450 109 C HN 0.797 nan 8.230 nan 0.000 0.614 110 P HA -0.010 nan 4.420 nan 0.000 0.239 110 P C 0.129 177.347 177.300 -0.136 0.000 1.184 110 P CA 0.876 63.839 63.100 -0.228 0.000 0.760 110 P CB -0.396 30.890 31.700 -0.689 0.000 0.884 111 N N 0.192 118.907 118.700 0.026 0.000 2.402 111 N HA 0.030 4.771 4.740 0.001 0.000 0.252 111 N C 1.323 177.002 175.510 0.281 0.000 1.118 111 N CA -0.096 53.056 53.050 0.170 0.000 0.945 111 N CB 0.535 39.196 38.487 0.290 0.000 1.147 111 N HN -0.039 nan 8.380 nan 0.000 0.495 112 S N 3.001 118.816 115.700 0.193 0.000 2.400 112 S HA -0.191 4.280 4.470 0.001 0.000 0.232 112 S C 1.456 176.170 174.600 0.190 0.000 1.025 112 S CA 0.762 59.059 58.200 0.162 0.000 0.993 112 S CB -0.130 63.101 63.200 0.052 0.000 0.808 112 S HN 0.692 nan 8.310 nan 0.000 0.478 113 N N 0.927 119.720 118.700 0.154 0.000 2.373 113 N HA 0.008 4.749 4.740 0.001 0.000 0.181 113 N C 0.604 176.178 175.510 0.106 0.000 1.082 113 N CA 0.223 53.340 53.050 0.112 0.000 0.885 113 N CB -0.045 38.493 38.487 0.085 0.000 0.977 113 N HN 0.567 nan 8.380 nan 0.000 0.462 114 C N 1.087 120.456 119.300 0.115 0.000 2.597 114 C HA -0.015 4.445 4.460 0.001 0.000 0.412 114 C C 2.331 177.315 174.990 -0.010 0.000 1.348 114 C CA -0.605 58.425 59.018 0.021 0.000 1.769 114 C CB -0.816 26.877 27.740 -0.078 0.000 2.641 114 C HN 0.412 nan 8.230 nan 0.000 0.612 115 I N 4.354 124.904 120.570 -0.033 0.000 2.439 115 I HA -0.050 4.120 4.170 0.001 0.000 0.251 115 I C 2.480 178.525 176.117 -0.120 0.000 1.139 115 I CA 2.288 63.558 61.300 -0.051 0.000 1.438 115 I CB -0.242 37.728 38.000 -0.050 0.000 1.085 115 I HN 0.915 nan 8.210 nan 0.000 0.427 116 S N -1.008 114.556 115.700 -0.227 0.000 2.653 116 S HA -0.122 4.349 4.470 0.001 0.000 0.233 116 S C 1.481 176.003 174.600 -0.131 0.000 0.970 116 S CA 0.536 58.563 58.200 -0.288 0.000 0.947 116 S CB -0.910 62.066 63.200 -0.374 0.000 0.771 116 S HN 0.507 nan 8.310 nan 0.000 0.538 117 H N 0.477 119.517 119.070 -0.050 0.000 2.529 117 H HA 0.599 5.156 4.556 0.001 0.000 0.277 117 H C 1.355 176.665 175.328 -0.030 0.000 1.004 117 H CA 0.120 56.154 56.048 -0.025 0.000 1.167 117 H CB 0.493 30.253 29.762 -0.004 0.000 1.445 117 H HN 0.607 nan 8.280 nan 0.000 0.554 118 A N -0.553 122.303 122.820 0.061 0.000 2.710 118 A HA 0.181 4.502 4.320 0.001 0.000 0.212 118 A C 0.168 177.745 177.584 -0.012 0.000 1.358 118 A CA -0.191 51.860 52.037 0.023 0.000 1.048 118 A CB 1.192 20.205 19.000 0.022 0.000 1.345 118 A HN 0.029 nan 8.150 nan 0.000 0.583 119 E N 0.234 120.408 120.200 -0.043 0.000 2.288 119 E HA 0.385 4.736 4.350 0.001 0.000 0.268 119 E C -2.843 173.709 176.600 -0.079 0.000 0.885 119 E CA -2.124 54.239 56.400 -0.062 0.000 0.767 119 E CB 1.335 30.984 29.700 -0.084 0.000 1.220 119 E HN -0.112 nan 8.360 nan 0.000 0.427 120 P HA -0.020 nan 4.420 nan 0.000 0.240 120 P C -0.599 176.657 177.300 -0.074 0.000 1.594 120 P CA 0.278 63.348 63.100 -0.050 0.000 1.184 120 P CB -0.317 31.365 31.700 -0.030 0.000 1.915 121 V N -0.758 119.086 119.914 -0.117 0.000 2.638 121 V HA 0.519 4.640 4.120 0.001 0.000 0.306 121 V C -0.081 175.963 176.094 -0.083 0.000 1.052 121 V CA -0.847 61.353 62.300 -0.166 0.000 0.885 121 V CB 2.201 33.735 31.823 -0.481 0.000 0.999 121 V HN 0.034 nan 8.190 nan 0.000 0.424 122 S N 3.896 119.611 115.700 0.024 0.000 2.465 122 S HA 0.327 4.798 4.470 0.001 0.000 0.280 122 S C 0.711 175.418 174.600 0.179 0.000 1.232 122 S CA 0.111 58.361 58.200 0.084 0.000 1.066 122 S CB 0.363 63.615 63.200 0.087 0.000 0.929 122 S HN 1.456 nan 8.310 nan 0.000 0.494 123 S N 3.610 119.409 115.700 0.165 0.000 2.558 123 S HA 0.338 4.808 4.470 0.001 0.000 0.287 123 S C 0.030 174.799 174.600 0.282 0.000 1.321 123 S CA -0.540 57.811 58.200 0.252 0.000 1.048 123 S CB 0.268 63.656 63.200 0.314 0.000 0.844 123 S HN 0.547 nan 8.310 nan 0.000 0.512 124 S N 1.451 117.262 115.700 0.185 0.000 2.533 124 S HA 0.735 5.206 4.470 0.001 0.000 0.271 124 S C -1.595 172.936 174.600 -0.113 0.000 1.143 124 S CA -0.677 57.600 58.200 0.127 0.000 0.891 124 S CB 0.811 63.997 63.200 -0.024 0.000 1.105 124 S HN 0.626 nan 8.310 nan 0.000 0.468 125 F N 1.075 121.043 119.950 0.030 0.000 2.574 125 F HA 0.666 5.193 4.527 0.001 0.000 0.313 125 F C 0.205 176.009 175.800 0.007 0.000 1.130 125 F CA -0.966 57.049 58.000 0.024 0.000 0.936 125 F CB 1.388 40.425 39.000 0.061 0.000 1.219 125 F HN 0.696 nan 8.300 nan 0.000 0.445 126 A N 2.425 125.320 122.820 0.124 0.000 2.409 126 A HA 0.634 4.954 4.320 0.001 0.000 0.262 126 A C -0.551 177.092 177.584 0.098 0.000 1.113 126 A CA -0.446 51.633 52.037 0.070 0.000 0.790 126 A CB 0.257 19.262 19.000 0.009 0.000 1.046 126 A HN 0.559 nan 8.150 nan 0.000 0.496 127 V N 4.163 124.122 119.914 0.075 0.000 2.432 127 V HA 0.432 4.553 4.120 0.001 0.000 0.275 127 V C 0.535 176.641 176.094 0.019 0.000 1.043 127 V CA -0.364 61.969 62.300 0.054 0.000 0.925 127 V CB 0.928 32.782 31.823 0.050 0.000 0.985 127 V HN 0.865 nan 8.190 nan 0.000 0.466 128 R N 4.016 124.515 120.500 -0.001 0.000 2.483 128 R HA 0.346 4.687 4.340 0.001 0.000 0.303 128 R C -0.606 175.668 176.300 -0.044 0.000 0.987 128 R CA -0.718 55.370 56.100 -0.019 0.000 0.881 128 R CB 1.662 31.951 30.300 -0.018 0.000 1.177 128 R HN 0.777 nan 8.270 nan 0.000 0.451 129 K N 4.688 125.064 120.400 -0.040 0.000 2.276 129 K HA 0.193 4.514 4.320 0.001 0.000 0.283 129 K C 0.104 176.675 176.600 -0.047 0.000 1.044 129 K CA -0.197 56.057 56.287 -0.054 0.000 0.944 129 K CB 0.813 33.292 32.500 -0.034 0.000 1.012 129 K HN 0.697 nan 8.250 nan 0.000 0.472 130 R N 1.893 122.359 120.500 -0.058 0.000 3.416 130 R HA 0.579 4.920 4.340 0.001 0.000 0.236 130 R C -1.179 175.100 176.300 -0.034 0.000 1.576 130 R CA -0.899 55.176 56.100 -0.041 0.000 1.011 130 R CB 0.360 30.634 30.300 -0.043 0.000 1.670 130 R HN 0.422 nan 8.270 nan 0.000 0.519 131 A N 1.563 124.368 122.820 -0.025 0.000 2.269 131 A HA 0.295 4.616 4.320 0.001 0.000 0.302 131 A C -0.410 177.166 177.584 -0.013 0.000 1.266 131 A CA -0.496 51.532 52.037 -0.015 0.000 0.894 131 A CB -0.343 18.651 19.000 -0.010 0.000 1.147 131 A HN 0.802 nan 8.150 nan 0.000 0.537 132 N N 1.071 119.765 118.700 -0.009 0.000 2.740 132 N HA -0.184 4.557 4.740 0.001 0.000 0.248 132 N C -0.583 174.927 175.510 0.001 0.000 1.062 132 N CA 1.973 55.025 53.050 0.003 0.000 0.704 132 N CB -0.753 37.740 38.487 0.010 0.000 0.968 132 N HN 1.007 nan 8.380 nan 0.000 0.547 133 D N -1.309 119.068 120.400 -0.039 0.000 3.064 133 D HA 0.362 5.003 4.640 0.001 0.000 0.288 133 D C -1.485 174.675 176.300 -0.233 0.000 1.140 133 D CA -0.508 53.427 54.000 -0.108 0.000 0.725 133 D CB 0.523 41.293 40.800 -0.049 0.000 1.295 133 D HN 0.043 nan 8.370 nan 0.000 0.448 134 I N 0.922 121.201 120.570 -0.485 0.000 2.509 134 I HA 0.709 4.880 4.170 0.001 0.000 0.293 134 I C -0.415 175.551 176.117 -0.253 0.000 1.020 134 I CA -0.969 60.090 61.300 -0.402 0.000 1.088 134 I CB 1.934 39.604 38.000 -0.550 0.000 1.267 134 I HN 0.512 nan 8.210 nan 0.000 0.430 135 A N 7.802 130.554 122.820 -0.113 0.000 2.271 135 A HA 0.753 5.074 4.320 0.001 0.000 0.317 135 A C -0.778 176.819 177.584 0.022 0.000 1.245 135 A CA -0.445 51.571 52.037 -0.036 0.000 0.857 135 A CB 0.503 19.482 19.000 -0.035 0.000 1.175 135 A HN 0.665 nan 8.150 nan 0.000 0.512 136 L N 2.598 123.880 121.223 0.098 0.000 2.282 136 L HA 0.520 4.861 4.340 0.001 0.000 0.288 136 L C 0.290 177.343 176.870 0.304 0.000 1.033 136 L CA -0.462 54.524 54.840 0.243 0.000 0.807 136 L CB 1.604 43.796 42.059 0.222 0.000 1.209 136 L HN 0.771 nan 8.230 nan 0.000 0.423 137 K N 3.335 123.878 120.400 0.238 0.000 2.450 137 K HA 0.376 4.696 4.320 0.001 0.000 0.257 137 K C -0.824 175.652 176.600 -0.207 0.000 0.953 137 K CA -0.566 55.719 56.287 -0.002 0.000 0.844 137 K CB 1.492 33.955 32.500 -0.062 0.000 1.103 137 K HN 0.595 nan 8.250 nan 0.000 0.429 138 C N 3.573 122.629 119.300 -0.407 0.000 2.702 138 C HA 0.001 4.462 4.460 0.001 0.000 0.411 138 C C 1.868 176.622 174.990 -0.393 0.000 1.286 138 C CA 0.115 58.757 59.018 -0.627 0.000 1.979 138 C CB 0.149 27.657 27.740 -0.387 0.000 2.728 138 C HN 1.040 nan 8.230 nan 0.000 0.652 139 K N 0.681 120.802 120.400 -0.464 0.000 2.305 139 K HA -0.028 4.292 4.320 0.001 0.000 0.199 139 K C 0.690 176.983 176.600 -0.512 0.000 1.047 139 K CA 1.455 57.450 56.287 -0.488 0.000 0.976 139 K CB 0.024 32.141 32.500 -0.638 0.000 0.765 139 K HN 0.818 nan 8.250 nan 0.000 0.474 140 Y N 0.124 120.318 120.300 -0.177 0.000 2.259 140 Y HA -0.075 4.476 4.550 0.001 0.000 0.285 140 Y C 2.763 178.596 175.900 -0.111 0.000 1.130 140 Y CA 0.674 58.697 58.100 -0.128 0.000 1.144 140 Y CB -0.931 37.452 38.460 -0.128 0.000 1.093 140 Y HN 0.291 nan 8.280 nan 0.000 0.507 141 C N 0.426 119.761 119.300 0.057 0.000 2.419 141 C HA -0.066 4.394 4.460 0.001 0.000 0.283 141 C C 1.665 176.639 174.990 -0.027 0.000 1.373 141 C CA 0.853 59.883 59.018 0.021 0.000 1.781 141 C CB -1.068 26.702 27.740 0.050 0.000 1.886 141 C HN 0.783 nan 8.230 nan 0.000 0.520 142 E N -0.313 119.837 120.200 -0.085 0.000 3.870 142 E HA -0.248 4.103 4.350 0.001 0.000 0.329 142 E C 0.247 176.759 176.600 -0.147 0.000 0.702 142 E CA 1.250 57.582 56.400 -0.114 0.000 1.174 142 E CB -0.841 28.811 29.700 -0.079 0.000 1.619 142 E HN 0.805 nan 8.360 nan 0.000 0.441 143 K N 0.533 120.827 120.400 -0.176 0.000 2.233 143 K HA 0.270 4.590 4.320 0.001 0.000 0.239 143 K C 0.323 176.608 176.600 -0.525 0.000 1.064 143 K CA 0.103 56.200 56.287 -0.317 0.000 0.884 143 K CB 0.408 32.721 32.500 -0.312 0.000 1.166 143 K HN 0.111 nan 8.250 nan 0.000 0.512 144 E N 0.752 120.487 120.200 -0.776 0.000 2.291 144 E HA 0.282 4.633 4.350 0.001 0.000 0.276 144 E C -1.640 174.538 176.600 -0.703 0.000 0.896 144 E CA -0.406 55.622 56.400 -0.620 0.000 0.774 144 E CB 0.809 30.355 29.700 -0.256 0.000 1.227 144 E HN 0.272 nan 8.360 nan 0.000 0.413 145 F N 0.835 120.856 119.950 0.117 0.000 2.618 145 F HA 0.458 4.986 4.527 0.001 0.000 0.332 145 F C 0.615 176.459 175.800 0.073 0.000 1.061 145 F CA -1.060 56.997 58.000 0.095 0.000 0.974 145 F CB 1.720 40.790 39.000 0.117 0.000 1.310 145 F HN 0.242 nan 8.300 nan 0.000 0.491 146 S N -0.331 115.539 115.700 0.283 0.000 2.513 146 S HA 0.118 4.588 4.470 0.001 0.000 0.276 146 S C 1.152 175.901 174.600 0.247 0.000 1.254 146 S CA -0.409 57.910 58.200 0.200 0.000 1.053 146 S CB -0.203 63.104 63.200 0.178 0.000 0.958 146 S HN 0.803 nan 8.310 nan 0.000 0.491 147 H N 3.384 122.456 119.070 0.003 0.000 2.520 147 H HA -0.115 4.442 4.556 0.001 0.000 0.295 147 H C 1.205 176.481 175.328 -0.087 0.000 1.096 147 H CA 1.706 57.712 56.048 -0.069 0.000 1.249 147 H CB -0.238 29.455 29.762 -0.116 0.000 1.365 147 H HN 0.576 nan 8.280 nan 0.000 0.556 148 N N 0.563 119.272 118.700 0.016 0.000 2.457 148 N HA -0.056 4.685 4.740 0.001 0.000 0.180 148 N C 1.742 177.226 175.510 -0.043 0.000 1.050 148 N CA 1.013 53.993 53.050 -0.118 0.000 0.906 148 N CB 0.577 39.020 38.487 -0.074 0.000 0.968 148 N HN 0.497 nan 8.380 nan 0.000 0.445 149 V N -3.369 116.551 119.914 0.011 0.000 3.660 149 V HA 0.300 4.421 4.120 0.001 0.000 0.276 149 V C 0.393 176.456 176.094 -0.051 0.000 1.317 149 V CA -0.109 62.182 62.300 -0.014 0.000 1.097 149 V CB -0.157 31.667 31.823 0.003 0.000 0.863 149 V HN -0.192 nan 8.190 nan 0.000 0.438 150 V N 3.822 123.715 119.914 -0.035 0.000 2.353 150 V HA 0.407 4.528 4.120 0.001 0.000 0.264 150 V C 0.145 176.204 176.094 -0.058 0.000 1.049 150 V CA -0.306 61.953 62.300 -0.068 0.000 0.896 150 V CB 0.780 32.525 31.823 -0.130 0.000 1.025 150 V HN 0.388 nan 8.190 nan 0.000 0.475 151 L N 4.376 125.583 121.223 -0.028 0.000 2.421 151 L HA 0.916 5.257 4.340 0.001 0.000 0.263 151 L C 0.368 177.256 176.870 0.029 0.000 1.122 151 L CA -0.149 54.697 54.840 0.011 0.000 0.804 151 L CB 1.170 43.236 42.059 0.013 0.000 1.150 151 L HN 0.720 nan 8.230 nan 0.000 0.457 152 A N 1.551 124.409 122.820 0.063 0.000 2.586 152 A HA 0.700 5.021 4.320 0.001 0.000 0.291 152 A C -1.484 176.130 177.584 0.051 0.000 1.062 152 A CA -0.527 51.545 52.037 0.060 0.000 0.666 152 A CB 1.906 20.946 19.000 0.067 0.000 1.281 152 A HN 0.726 nan 8.150 nan 0.000 0.421 153 N N 0.000 118.706 118.700 0.009 0.000 1.763 153 N HA 0.000 4.741 4.740 0.001 0.000 0.220 153 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 153 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667