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 1vsr_1_A DATA FIRST_RESID 23 DATA SEQUENCE AIEKRLASLL TGQGLAFRVQ DASLPGRPDF VVDEYRCVIF THGCFWHHHH DATA SEQUENCE CYLFKVPATR TEFWLEKIGK NVERDRRDIS RLQELGWRVL IVWECALRGR DATA SEQUENCE EKLTDEALTE RLEEWICGEG ASAQIDTQGI HLLA 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.578 177.584 -0.010 0.000 1.274 23 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 23 A CB 0.000 19.001 19.000 0.002 0.000 0.831 24 I N 1.281 121.832 120.570 -0.031 0.000 2.828 24 I HA 0.104 4.279 4.170 0.009 0.000 0.292 24 I C 0.739 176.887 176.117 0.050 0.000 1.206 24 I CA 0.666 61.944 61.300 -0.036 0.000 1.420 24 I CB 0.552 38.514 38.000 -0.064 0.000 1.368 24 I HN 0.607 nan 8.210 nan 0.000 0.556 25 E N 7.764 128.040 120.200 0.126 0.000 2.104 25 E HA 0.051 4.407 4.350 0.009 0.000 0.278 25 E C 0.706 177.409 176.600 0.172 0.000 1.127 25 E CA 0.059 56.553 56.400 0.156 0.000 0.897 25 E CB 0.487 30.293 29.700 0.177 0.000 1.043 25 E HN 0.370 nan 8.360 nan 0.000 0.410 26 K N 4.002 124.460 120.400 0.097 0.000 2.009 26 K HA -0.171 4.154 4.320 0.009 0.000 0.210 26 K C 1.661 178.286 176.600 0.041 0.000 1.049 26 K CA 1.386 57.718 56.287 0.076 0.000 0.929 26 K CB -0.170 32.360 32.500 0.050 0.000 0.714 26 K HN 0.503 nan 8.250 nan 0.000 0.440 27 R N 0.585 121.095 120.500 0.017 0.000 2.112 27 R HA -0.117 4.228 4.340 0.009 0.000 0.242 27 R C 2.562 178.811 176.300 -0.085 0.000 1.137 27 R CA 1.533 57.620 56.100 -0.022 0.000 0.944 27 R CB -0.571 29.715 30.300 -0.024 0.000 0.857 27 R HN 0.166 nan 8.270 nan 0.000 0.435 28 L N -0.069 121.069 121.223 -0.142 0.000 2.093 28 L HA -0.125 4.220 4.340 0.009 0.000 0.208 28 L C 2.735 179.304 176.870 -0.501 0.000 1.085 28 L CA 1.084 55.693 54.840 -0.385 0.000 0.755 28 L CB -0.664 41.014 42.059 -0.634 0.000 0.904 28 L HN 0.292 nan 8.230 nan 0.000 0.435 29 A N 0.316 122.988 122.820 -0.248 0.000 1.908 29 A HA -0.253 4.073 4.320 0.009 0.000 0.218 29 A C 2.555 180.134 177.584 -0.009 0.000 1.181 29 A CA 2.224 54.204 52.037 -0.096 0.000 0.627 29 A CB -0.690 18.468 19.000 0.263 0.000 0.818 29 A HN 0.523 nan 8.150 nan 0.000 0.445 30 S N -0.286 115.414 115.700 -0.000 0.000 2.406 30 S HA -0.035 4.441 4.470 0.009 0.000 0.228 30 S C 1.918 176.508 174.600 -0.018 0.000 1.020 30 S CA 1.246 59.460 58.200 0.024 0.000 0.965 30 S CB -0.632 62.583 63.200 0.025 0.000 0.798 30 S HN 0.451 nan 8.310 nan 0.000 0.488 31 L N 0.643 121.814 121.223 -0.087 0.000 2.056 31 L HA 0.022 4.367 4.340 0.009 0.000 0.207 31 L C 2.652 179.459 176.870 -0.104 0.000 1.078 31 L CA 1.094 55.876 54.840 -0.096 0.000 0.749 31 L CB -0.606 41.376 42.059 -0.129 0.000 0.901 31 L HN 0.317 nan 8.230 nan 0.000 0.433 32 L N -0.886 120.218 121.223 -0.198 0.000 2.093 32 L HA -0.171 4.174 4.340 0.009 0.000 0.208 32 L C 2.618 179.544 176.870 0.093 0.000 1.085 32 L CA 1.275 56.022 54.840 -0.155 0.000 0.755 32 L CB -0.806 40.950 42.059 -0.504 0.000 0.904 32 L HN 0.254 nan 8.230 nan 0.000 0.435 33 T N -0.292 114.369 114.554 0.178 0.000 2.746 33 T HA -0.132 4.224 4.350 0.009 0.000 0.267 33 T C 1.818 176.583 174.700 0.109 0.000 1.039 33 T CA 1.413 63.648 62.100 0.225 0.000 1.142 33 T CB -0.482 68.512 68.868 0.211 0.000 0.866 33 T HN 0.560 nan 8.240 nan 0.000 0.444 34 G N 0.801 109.638 108.800 0.061 0.000 2.448 34 G HA2 -0.193 3.773 3.960 0.009 0.000 0.219 34 G HA3 -0.193 3.773 3.960 0.009 0.000 0.219 34 G C 1.378 176.297 174.900 0.031 0.000 1.127 34 G CA 0.353 45.474 45.100 0.035 0.000 0.766 34 G HN 0.493 nan 8.290 nan 0.000 0.552 35 Q N -0.491 119.327 119.800 0.030 0.000 2.482 35 Q HA 0.239 4.585 4.340 0.009 0.000 0.209 35 Q C 1.688 177.719 176.000 0.051 0.000 0.961 35 Q CA 0.298 56.116 55.803 0.025 0.000 0.945 35 Q CB 0.221 28.961 28.738 0.004 0.000 1.012 35 Q HN 0.501 nan 8.270 nan 0.000 0.515 36 G N 0.724 109.568 108.800 0.073 0.000 2.132 36 G HA2 -0.247 3.718 3.960 0.009 0.000 0.234 36 G HA3 -0.247 3.718 3.960 0.009 0.000 0.234 36 G C -0.134 174.836 174.900 0.115 0.000 0.989 36 G CA -0.239 44.909 45.100 0.080 0.000 0.676 36 G HN 0.215 nan 8.290 nan 0.000 0.522 37 L N 0.347 121.667 121.223 0.161 0.000 2.343 37 L HA 0.773 5.118 4.340 0.009 0.000 0.275 37 L C 0.839 177.852 176.870 0.238 0.000 1.056 37 L CA -0.537 54.436 54.840 0.221 0.000 0.804 37 L CB 1.753 43.966 42.059 0.257 0.000 1.203 37 L HN 0.283 nan 8.230 nan 0.000 0.440 38 A N 2.913 125.838 122.820 0.176 0.000 2.301 38 A HA 0.803 5.129 4.320 0.009 0.000 0.312 38 A C -0.846 176.841 177.584 0.172 0.000 1.182 38 A CA -0.254 51.814 52.037 0.051 0.000 0.826 38 A CB 0.415 19.423 19.000 0.012 0.000 1.134 38 A HN 0.572 nan 8.150 nan 0.000 0.501 39 F N -0.452 119.556 119.950 0.097 0.000 2.668 39 F HA 0.799 5.332 4.527 0.009 0.000 0.309 39 F C -0.551 175.308 175.800 0.097 0.000 1.117 39 F CA -1.173 56.900 58.000 0.121 0.000 0.951 39 F CB 1.326 40.426 39.000 0.167 0.000 1.323 39 F HN 0.530 nan 8.300 nan 0.000 0.451 40 R N 1.059 121.745 120.500 0.310 0.000 2.720 40 R HA 0.845 5.191 4.340 0.009 0.000 0.272 40 R C -1.096 175.325 176.300 0.202 0.000 0.991 40 R CA -1.202 54.993 56.100 0.159 0.000 1.010 40 R CB 2.318 32.657 30.300 0.066 0.000 1.141 40 R HN 0.750 nan 8.270 nan 0.000 0.494 41 V N -0.993 118.960 119.914 0.066 0.000 2.769 41 V HA 0.352 4.477 4.120 0.009 0.000 0.312 41 V C -0.384 175.615 176.094 -0.159 0.000 1.061 41 V CA -1.009 61.229 62.300 -0.104 0.000 0.931 41 V CB 1.741 33.494 31.823 -0.116 0.000 1.010 41 V HN 0.850 nan 8.190 nan 0.000 0.433 42 Q N 0.436 120.081 119.800 -0.258 0.000 2.431 42 Q HA -0.207 4.139 4.340 0.009 0.000 0.344 42 Q C -0.357 175.567 176.000 -0.127 0.000 1.384 42 Q CA 1.168 56.860 55.803 -0.185 0.000 0.984 42 Q CB -0.974 27.681 28.738 -0.139 0.000 1.204 42 Q HN 0.992 nan 8.270 nan 0.000 0.392 43 D N -0.493 119.819 120.400 -0.148 0.000 2.374 43 D HA 0.316 4.961 4.640 0.009 0.000 0.240 43 D C 0.818 177.060 176.300 -0.097 0.000 1.229 43 D CA 0.524 54.454 54.000 -0.117 0.000 0.895 43 D CB 0.661 41.371 40.800 -0.150 0.000 1.046 43 D HN 0.398 nan 8.370 nan 0.000 0.498 44 A N 2.859 125.643 122.820 -0.060 0.000 2.216 44 A HA -0.119 4.207 4.320 0.009 0.000 0.214 44 A C 1.975 179.540 177.584 -0.033 0.000 1.160 44 A CA 1.240 53.256 52.037 -0.036 0.000 0.725 44 A CB -0.321 18.667 19.000 -0.020 0.000 0.784 44 A HN 0.539 nan 8.150 nan 0.000 0.472 45 S N -1.178 114.495 115.700 -0.045 0.000 2.561 45 S HA 0.300 4.776 4.470 0.009 0.000 0.225 45 S C 0.430 175.002 174.600 -0.047 0.000 0.977 45 S CA -0.040 58.142 58.200 -0.031 0.000 0.926 45 S CB -0.390 62.798 63.200 -0.019 0.000 0.769 45 S HN 0.362 nan 8.310 nan 0.000 0.533 46 L N 1.104 122.271 121.223 -0.094 0.000 2.333 46 L HA 0.557 4.902 4.340 0.009 0.000 0.269 46 L C -2.750 174.085 176.870 -0.058 0.000 1.010 46 L CA -3.011 51.752 54.840 -0.130 0.000 0.818 46 L CB 1.704 43.569 42.059 -0.323 0.000 1.306 46 L HN -0.145 nan 8.230 nan 0.000 0.430 47 P HA 0.078 nan 4.420 nan 0.000 0.264 47 P C 0.640 178.013 177.300 0.121 0.000 1.193 47 P CA 0.770 63.900 63.100 0.050 0.000 0.763 47 P CB 0.633 32.372 31.700 0.064 0.000 0.810 48 G N 3.169 112.052 108.800 0.138 0.000 2.199 48 G HA2 -0.353 3.613 3.960 0.009 0.000 0.254 48 G HA3 -0.353 3.613 3.960 0.009 0.000 0.254 48 G C 0.518 175.586 174.900 0.280 0.000 0.982 48 G CA 0.070 45.318 45.100 0.247 0.000 0.632 48 G HN 0.746 nan 8.290 nan 0.000 0.529 49 R N -0.425 120.142 120.500 0.112 0.000 3.059 49 R HA -0.147 4.199 4.340 0.009 0.000 0.251 49 R C -2.249 174.019 176.300 -0.053 0.000 0.886 49 R CA 0.800 56.908 56.100 0.013 0.000 0.634 49 R CB -1.330 28.988 30.300 0.029 0.000 1.282 49 R HN 0.431 nan 8.270 nan 0.000 0.487 50 P HA -0.007 nan 4.420 nan 0.000 0.268 50 P C 0.262 177.275 177.300 -0.478 0.000 1.205 50 P CA -0.026 62.641 63.100 -0.720 0.000 0.771 50 P CB 0.520 31.646 31.700 -0.957 0.000 0.858 51 D N 1.448 121.564 120.400 -0.473 0.000 2.097 51 D HA -0.089 4.557 4.640 0.009 0.000 0.195 51 D C 0.285 176.123 176.300 -0.771 0.000 0.989 51 D CA 1.752 55.450 54.000 -0.503 0.000 0.827 51 D CB -0.013 40.568 40.800 -0.364 0.000 0.966 51 D HN 0.372 nan 8.370 nan 0.000 0.456 52 F N -0.315 119.479 119.950 -0.260 0.000 2.565 52 F HA 0.399 4.931 4.527 0.008 0.000 0.313 52 F C -0.205 175.493 175.800 -0.169 0.000 1.091 52 F CA -0.983 56.909 58.000 -0.180 0.000 0.915 52 F CB 2.317 41.163 39.000 -0.257 0.000 1.208 52 F HN -0.421 nan 8.300 nan 0.000 0.453 53 V N 3.188 123.172 119.914 0.117 0.000 2.577 53 V HA 0.495 4.621 4.120 0.009 0.000 0.303 53 V C -0.949 175.286 176.094 0.236 0.000 1.042 53 V CA -0.819 61.516 62.300 0.058 0.000 0.872 53 V CB 2.103 33.866 31.823 -0.100 0.000 0.998 53 V HN 0.509 nan 8.190 nan 0.000 0.423 54 V N 3.688 123.782 119.914 0.301 0.000 2.266 54 V HA 0.239 4.364 4.120 0.009 0.000 0.271 54 V C 0.607 176.920 176.094 0.366 0.000 1.032 54 V CA -0.236 62.269 62.300 0.341 0.000 0.806 54 V CB 0.785 32.812 31.823 0.340 0.000 1.052 54 V HN 0.930 nan 8.190 nan 0.000 0.449 55 D N 1.808 122.396 120.400 0.312 0.000 2.149 55 D HA -0.206 4.440 4.640 0.009 0.000 0.198 55 D C 1.977 178.329 176.300 0.087 0.000 0.990 55 D CA 1.602 55.767 54.000 0.275 0.000 0.839 55 D CB 0.323 41.248 40.800 0.207 0.000 0.948 55 D HN 0.761 nan 8.370 nan 0.000 0.460 56 E N -0.678 119.546 120.200 0.040 0.000 2.160 56 E HA -0.201 4.155 4.350 0.009 0.000 0.195 56 E C 0.502 176.866 176.600 -0.393 0.000 0.991 56 E CA 0.918 57.205 56.400 -0.189 0.000 0.810 56 E CB 0.073 29.636 29.700 -0.229 0.000 0.742 56 E HN 0.453 nan 8.360 nan 0.000 0.466 57 Y N -0.196 120.120 120.300 0.026 0.000 2.636 57 Y HA 0.296 4.851 4.550 0.008 0.000 0.260 57 Y C -0.218 175.657 175.900 -0.041 0.000 1.177 57 Y CA -0.511 57.574 58.100 -0.026 0.000 1.209 57 Y CB 0.753 39.200 38.460 -0.020 0.000 1.166 57 Y HN -0.140 nan 8.280 nan 0.000 0.531 58 R N 0.161 120.682 120.500 0.035 0.000 3.225 58 R HA -0.202 4.144 4.340 0.009 0.000 0.245 58 R C -0.697 175.745 176.300 0.238 0.000 0.928 58 R CA 0.877 56.898 56.100 -0.133 0.000 0.632 58 R CB -2.687 27.405 30.300 -0.347 0.000 1.038 58 R HN 0.504 nan 8.270 nan 0.000 0.461 59 C N -2.832 116.777 119.300 0.514 0.000 2.994 59 C HA 0.898 5.363 4.460 0.009 0.000 0.305 59 C C 0.490 175.762 174.990 0.470 0.000 1.251 59 C CA -0.768 58.565 59.018 0.526 0.000 1.478 59 C CB 2.438 30.424 27.740 0.409 0.000 1.922 59 C HN 0.345 nan 8.230 nan 0.000 0.472 60 V N -0.459 119.646 119.914 0.318 0.000 2.914 60 V HA 0.820 4.946 4.120 0.009 0.000 0.314 60 V C -0.804 175.250 176.094 -0.067 0.000 1.084 60 V CA -0.770 61.526 62.300 -0.007 0.000 0.963 60 V CB 1.738 33.380 31.823 -0.301 0.000 1.025 60 V HN 0.957 nan 8.190 nan 0.000 0.432 61 I N 3.047 123.497 120.570 -0.199 0.000 2.466 61 I HA 0.542 4.717 4.170 0.009 0.000 0.289 61 I C -1.233 174.677 176.117 -0.346 0.000 1.026 61 I CA -0.174 60.999 61.300 -0.212 0.000 1.078 61 I CB 1.972 39.908 38.000 -0.106 0.000 1.249 61 I HN 0.536 nan 8.210 nan 0.000 0.429 62 F N 2.757 122.521 119.950 -0.310 0.000 2.450 62 F HA 0.420 4.954 4.527 0.011 0.000 0.332 62 F C 0.634 176.128 175.800 -0.510 0.000 1.093 62 F CA -0.652 57.077 58.000 -0.451 0.000 1.003 62 F CB 2.169 40.668 39.000 -0.834 0.000 1.151 62 F HN 0.327 nan 8.300 nan 0.000 0.474 63 T N -0.426 114.039 114.554 -0.149 0.000 3.042 63 T HA 0.363 4.718 4.350 0.009 0.000 0.356 63 T C -0.720 173.920 174.700 -0.100 0.000 1.233 63 T CA -0.725 61.292 62.100 -0.137 0.000 1.038 63 T CB -0.328 68.545 68.868 0.008 0.000 1.089 63 T HN 0.340 nan 8.240 nan 0.000 0.531 64 H N 1.812 120.665 119.070 -0.361 0.000 2.473 64 H HA 0.594 5.154 4.556 0.008 0.000 0.327 64 H C 1.031 176.355 175.328 -0.006 0.000 1.105 64 H CA -0.565 55.230 56.048 -0.422 0.000 1.280 64 H CB 1.241 30.400 29.762 -1.004 0.000 1.450 64 H HN 0.901 nan 8.280 nan 0.000 0.492 65 G N 0.828 109.850 108.800 0.371 0.000 2.483 65 G HA2 0.100 4.066 3.960 0.009 0.000 0.248 65 G HA3 0.100 4.066 3.960 0.009 0.000 0.248 65 G C 0.782 176.017 174.900 0.559 0.000 1.248 65 G CA -0.466 44.880 45.100 0.411 0.000 0.838 65 G HN 0.804 nan 8.290 nan 0.000 0.566 66 C N 1.559 121.138 119.300 0.466 0.000 2.464 66 C HA 0.029 4.495 4.460 0.009 0.000 0.278 66 C C 2.261 177.572 174.990 0.535 0.000 1.375 66 C CA 0.318 59.620 59.018 0.472 0.000 1.761 66 C CB -1.208 26.699 27.740 0.278 0.000 1.944 66 C HN 0.778 nan 8.230 nan 0.000 0.509 67 F N 0.134 120.288 119.950 0.340 0.000 2.098 67 F HA -0.075 4.459 4.527 0.012 0.000 0.294 67 F C 2.302 178.382 175.800 0.466 0.000 1.107 67 F CA 1.524 59.722 58.000 0.330 0.000 1.234 67 F CB -0.681 38.372 39.000 0.088 0.000 1.002 67 F HN 0.394 nan 8.300 nan 0.000 0.472 68 W N 0.552 121.869 121.300 0.028 0.000 2.402 68 W HA -0.173 4.495 4.660 0.012 0.000 0.286 68 W C 1.323 177.606 176.519 -0.393 0.000 1.221 68 W CA 1.595 58.772 57.345 -0.280 0.000 1.257 68 W CB -0.304 29.073 29.460 -0.138 0.000 1.120 68 W HN 0.150 nan 8.180 nan 0.000 0.551 69 H N -1.169 118.006 119.070 0.175 0.000 2.520 69 H HA 0.026 4.587 4.556 0.008 0.000 0.284 69 H C 0.043 175.511 175.328 0.233 0.000 1.037 69 H CA 0.550 56.651 56.048 0.088 0.000 1.168 69 H CB -0.564 29.198 29.762 -0.000 0.000 1.497 69 H HN 0.239 nan 8.280 nan 0.000 0.547 70 H N 0.558 119.683 119.070 0.093 0.000 2.748 70 H HA -0.209 4.351 4.556 0.007 0.000 0.322 70 H C -0.173 175.031 175.328 -0.206 0.000 1.208 70 H CA 0.140 56.090 56.048 -0.163 0.000 1.151 70 H CB -1.367 28.239 29.762 -0.259 0.000 1.505 70 H HN 0.609 nan 8.280 nan 0.000 0.429 71 H N 0.867 119.711 119.070 -0.376 0.000 2.597 71 H HA 0.062 4.622 4.556 0.008 0.000 0.370 71 H C 1.668 176.574 175.328 -0.704 0.000 1.281 71 H CA 0.225 55.773 56.048 -0.834 0.000 1.422 71 H CB 0.614 29.753 29.762 -1.039 0.000 1.524 71 H HN 0.675 nan 8.280 nan 0.000 0.607 72 H N 0.989 119.499 119.070 -0.934 0.000 2.517 72 H HA 0.105 4.666 4.556 0.008 0.000 0.282 72 H C 0.768 175.805 175.328 -0.486 0.000 1.023 72 H CA -0.226 55.416 56.048 -0.677 0.000 1.169 72 H CB -0.646 28.747 29.762 -0.615 0.000 1.454 72 H HN 0.365 nan 8.280 nan 0.000 0.556 73 C N 0.170 119.179 119.300 -0.485 0.000 2.478 73 C HA 0.243 4.708 4.460 0.009 0.000 0.379 73 C C 2.116 177.109 174.990 0.005 0.000 1.470 73 C CA -0.619 58.290 59.018 -0.181 0.000 2.066 73 C CB -0.332 27.282 27.740 -0.210 0.000 2.001 73 C HN 0.562 nan 8.230 nan 0.000 0.550 74 Y N -0.000 120.304 120.300 0.007 0.000 2.483 74 Y HA 0.097 4.653 4.550 0.009 0.000 0.291 74 Y C 1.636 177.574 175.900 0.063 0.000 1.143 74 Y CA 1.096 59.218 58.100 0.037 0.000 1.289 74 Y CB -0.944 37.530 38.460 0.023 0.000 0.983 74 Y HN 0.513 nan 8.280 nan 0.000 0.556 75 L N -0.844 120.064 121.223 -0.525 0.000 2.395 75 L HA -0.009 4.336 4.340 0.009 0.000 0.218 75 L C 0.470 177.323 176.870 -0.028 0.000 1.130 75 L CA 0.050 54.691 54.840 -0.332 0.000 0.826 75 L CB -0.293 41.572 42.059 -0.323 0.000 0.941 75 L HN 0.207 nan 8.230 nan 0.000 0.451 76 F N 2.241 122.160 119.950 -0.051 0.000 2.471 76 F HA 0.217 4.751 4.527 0.013 0.000 0.365 76 F C 0.308 176.154 175.800 0.077 0.000 1.095 76 F CA -0.279 57.763 58.000 0.070 0.000 1.174 76 F CB 0.109 39.125 39.000 0.026 0.000 1.105 76 F HN -0.176 nan 8.300 nan 0.000 0.535 77 K N 5.338 125.408 120.400 -0.549 0.000 2.378 77 K HA 0.518 4.843 4.320 0.009 0.000 0.252 77 K C -1.297 174.989 176.600 -0.523 0.000 0.931 77 K CA -1.093 54.971 56.287 -0.372 0.000 0.794 77 K CB 2.408 34.744 32.500 -0.273 0.000 1.181 77 K HN 0.273 nan 8.250 nan 0.000 0.425 78 V N 3.975 123.762 119.914 -0.211 0.000 2.455 78 V HA 0.153 4.278 4.120 0.009 0.000 0.273 78 V C -1.969 174.057 176.094 -0.115 0.000 1.045 78 V CA -1.586 60.673 62.300 -0.068 0.000 0.976 78 V CB 0.146 32.033 31.823 0.107 0.000 0.993 78 V HN 0.667 nan 8.190 nan 0.000 0.475 79 P HA 0.225 nan 4.420 nan 0.000 0.269 79 P C 0.446 177.725 177.300 -0.035 0.000 1.209 79 P CA -0.213 62.739 63.100 -0.246 0.000 0.776 79 P CB 0.870 32.194 31.700 -0.627 0.000 0.876 80 A N 1.553 124.361 122.820 -0.020 0.000 2.178 80 A HA 0.072 4.397 4.320 0.009 0.000 0.211 80 A C 1.097 178.735 177.584 0.090 0.000 1.157 80 A CA 0.946 53.004 52.037 0.036 0.000 0.780 80 A CB -0.383 18.623 19.000 0.010 0.000 0.828 80 A HN 0.538 nan 8.150 nan 0.000 0.476 81 T N -0.340 114.295 114.554 0.135 0.000 2.794 81 T HA 0.445 4.801 4.350 0.009 0.000 0.280 81 T C 0.094 175.005 174.700 0.351 0.000 0.987 81 T CA -0.475 61.741 62.100 0.193 0.000 0.993 81 T CB 0.154 69.123 68.868 0.167 0.000 0.939 81 T HN 0.448 nan 8.240 nan 0.000 0.449 82 R N 2.911 123.569 120.500 0.263 0.000 3.516 82 R HA -0.191 4.155 4.340 0.009 0.000 0.271 82 R C 1.269 177.838 176.300 0.448 0.000 1.098 82 R CA 0.727 56.992 56.100 0.275 0.000 0.732 82 R CB -2.651 27.739 30.300 0.151 0.000 1.152 82 R HN 0.800 nan 8.270 nan 0.000 0.455 83 T N 0.637 115.413 114.554 0.369 0.000 2.620 83 T HA -0.252 4.103 4.350 0.009 0.000 0.267 83 T C 1.476 176.350 174.700 0.291 0.000 1.044 83 T CA 2.113 64.420 62.100 0.345 0.000 1.161 83 T CB -0.084 68.905 68.868 0.201 0.000 0.862 83 T HN 0.515 nan 8.240 nan 0.000 0.438 84 E N 0.588 120.908 120.200 0.200 0.000 2.077 84 E HA -0.026 4.330 4.350 0.009 0.000 0.193 84 E C 1.758 178.419 176.600 0.102 0.000 0.989 84 E CA 0.802 57.277 56.400 0.125 0.000 0.800 84 E CB -0.532 29.224 29.700 0.093 0.000 0.746 84 E HN 0.560 nan 8.360 nan 0.000 0.452 85 F N -0.130 119.810 119.950 -0.017 0.000 2.095 85 F HA -0.216 4.318 4.527 0.011 0.000 0.298 85 F C 1.580 177.294 175.800 -0.143 0.000 1.104 85 F CA 1.587 59.506 58.000 -0.134 0.000 1.232 85 F CB -0.500 38.349 39.000 -0.252 0.000 0.987 85 F HN 0.027 nan 8.300 nan 0.000 0.475 86 W N 0.675 121.892 121.300 -0.138 0.000 2.355 86 W HA -0.131 4.534 4.660 0.008 0.000 0.309 86 W C 2.419 178.772 176.519 -0.276 0.000 1.206 86 W CA 1.419 58.616 57.345 -0.246 0.000 1.284 86 W CB -0.818 28.697 29.460 0.091 0.000 1.145 86 W HN 0.009 nan 8.180 nan 0.000 0.502 87 L N -0.046 121.231 121.223 0.091 0.000 2.042 87 L HA -0.236 4.109 4.340 0.009 0.000 0.210 87 L C 2.355 179.118 176.870 -0.179 0.000 1.076 87 L CA 1.728 56.549 54.840 -0.032 0.000 0.749 87 L CB -0.871 41.197 42.059 0.017 0.000 0.893 87 L HN 0.039 nan 8.230 nan 0.000 0.432 88 E N 0.564 120.645 120.200 -0.198 0.000 2.077 88 E HA -0.269 4.086 4.350 0.009 0.000 0.193 88 E C 2.205 178.607 176.600 -0.330 0.000 0.989 88 E CA 1.370 57.631 56.400 -0.232 0.000 0.800 88 E CB 0.082 29.672 29.700 -0.183 0.000 0.746 88 E HN 0.230 nan 8.360 nan 0.000 0.452 89 K N 0.072 120.183 120.400 -0.481 0.000 2.026 89 K HA -0.127 4.198 4.320 0.009 0.000 0.208 89 K C 2.017 178.276 176.600 -0.568 0.000 1.048 89 K CA 1.607 57.560 56.287 -0.557 0.000 0.929 89 K CB -0.145 31.882 32.500 -0.788 0.000 0.713 89 K HN 0.157 nan 8.250 nan 0.000 0.439 90 I N 0.402 120.648 120.570 -0.540 0.000 2.394 90 I HA -0.153 4.023 4.170 0.009 0.000 0.251 90 I C 2.314 178.142 176.117 -0.482 0.000 1.136 90 I CA 1.172 62.114 61.300 -0.597 0.000 1.425 90 I CB -0.381 37.331 38.000 -0.479 0.000 1.079 90 I HN 0.380 nan 8.210 nan 0.000 0.425 91 G N 0.821 109.376 108.800 -0.408 0.000 2.440 91 G HA2 -0.244 3.721 3.960 0.009 0.000 0.218 91 G HA3 -0.244 3.721 3.960 0.009 0.000 0.218 91 G C 1.730 176.471 174.900 -0.264 0.000 1.154 91 G CA 0.636 45.540 45.100 -0.327 0.000 0.767 91 G HN 0.306 nan 8.290 nan 0.000 0.552 92 K N 0.303 120.538 120.400 -0.276 0.000 2.097 92 K HA -0.082 4.243 4.320 0.009 0.000 0.206 92 K C 2.385 178.834 176.600 -0.251 0.000 1.049 92 K CA 1.095 57.244 56.287 -0.230 0.000 0.933 92 K CB -0.143 32.222 32.500 -0.225 0.000 0.717 92 K HN 0.150 nan 8.250 nan 0.000 0.442 93 N N 0.747 119.223 118.700 -0.373 0.000 2.104 93 N HA -0.141 4.604 4.740 0.009 0.000 0.190 93 N C 1.866 177.229 175.510 -0.246 0.000 1.024 93 N CA 1.005 53.816 53.050 -0.397 0.000 0.853 93 N CB -0.485 37.556 38.487 -0.743 0.000 1.008 93 N HN -0.047 nan 8.380 nan 0.000 0.424 94 V N 2.048 121.835 119.914 -0.211 0.000 2.295 94 V HA -0.173 3.952 4.120 0.009 0.000 0.246 94 V C 2.207 178.261 176.094 -0.067 0.000 1.049 94 V CA 1.490 63.737 62.300 -0.088 0.000 1.024 94 V CB -0.392 31.400 31.823 -0.051 0.000 0.648 94 V HN 0.304 nan 8.190 nan 0.000 0.447 95 E N 0.044 120.191 120.200 -0.090 0.000 2.110 95 E HA -0.211 4.144 4.350 0.009 0.000 0.193 95 E C 2.421 178.990 176.600 -0.051 0.000 0.988 95 E CA 1.089 57.452 56.400 -0.062 0.000 0.804 95 E CB -0.223 29.434 29.700 -0.072 0.000 0.745 95 E HN 0.575 nan 8.360 nan 0.000 0.458 96 R N 0.659 121.117 120.500 -0.070 0.000 2.075 96 R HA -0.105 4.241 4.340 0.009 0.000 0.232 96 R C 1.919 178.194 176.300 -0.042 0.000 1.126 96 R CA 1.197 57.267 56.100 -0.050 0.000 0.963 96 R CB -0.088 30.178 30.300 -0.056 0.000 0.858 96 R HN 0.104 nan 8.270 nan 0.000 0.435 97 D N 0.369 120.736 120.400 -0.056 0.000 2.117 97 D HA -0.131 4.515 4.640 0.009 0.000 0.197 97 D C 1.959 178.229 176.300 -0.051 0.000 0.987 97 D CA 1.193 55.148 54.000 -0.074 0.000 0.829 97 D CB -0.096 40.670 40.800 -0.056 0.000 0.961 97 D HN 0.162 nan 8.370 nan 0.000 0.460 98 R N 0.212 120.701 120.500 -0.019 0.000 2.081 98 R HA -0.047 4.299 4.340 0.009 0.000 0.235 98 R C 2.381 178.687 176.300 0.010 0.000 1.131 98 R CA 1.050 57.152 56.100 0.004 0.000 0.960 98 R CB -0.125 30.182 30.300 0.012 0.000 0.856 98 R HN 0.081 nan 8.270 nan 0.000 0.436 99 R N 0.775 121.278 120.500 0.004 0.000 2.075 99 R HA -0.127 4.218 4.340 0.009 0.000 0.232 99 R C 1.344 177.662 176.300 0.030 0.000 1.126 99 R CA 1.805 57.915 56.100 0.017 0.000 0.963 99 R CB -0.037 30.269 30.300 0.010 0.000 0.858 99 R HN 0.150 nan 8.270 nan 0.000 0.435 100 D N 0.513 120.925 120.400 0.020 0.000 2.104 100 D HA -0.178 4.467 4.640 0.009 0.000 0.194 100 D C 1.908 178.255 176.300 0.077 0.000 0.994 100 D CA 1.420 55.449 54.000 0.048 0.000 0.830 100 D CB -0.155 40.667 40.800 0.036 0.000 0.959 100 D HN 0.332 nan 8.370 nan 0.000 0.452 101 I N 0.764 121.362 120.570 0.047 0.000 2.226 101 I HA -0.235 3.940 4.170 0.009 0.000 0.245 101 I C 2.408 178.589 176.117 0.106 0.000 1.100 101 I CA 0.760 62.114 61.300 0.090 0.000 1.374 101 I CB -0.079 37.949 38.000 0.046 0.000 1.057 101 I HN -0.117 nan 8.210 nan 0.000 0.413 102 S N 0.316 116.063 115.700 0.079 0.000 2.368 102 S HA -0.134 4.341 4.470 0.009 0.000 0.225 102 S C 2.070 176.728 174.600 0.096 0.000 1.030 102 S CA 1.144 59.393 58.200 0.082 0.000 0.999 102 S CB -0.217 63.019 63.200 0.060 0.000 0.844 102 S HN 0.358 nan 8.310 nan 0.000 0.459 103 R N 0.610 121.166 120.500 0.092 0.000 2.081 103 R HA -0.001 4.345 4.340 0.009 0.000 0.235 103 R C 2.256 178.642 176.300 0.144 0.000 1.131 103 R CA 1.032 57.193 56.100 0.101 0.000 0.960 103 R CB -0.579 29.770 30.300 0.082 0.000 0.856 103 R HN 0.360 nan 8.270 nan 0.000 0.436 104 L N 0.765 122.084 121.223 0.160 0.000 2.017 104 L HA -0.238 4.108 4.340 0.009 0.000 0.208 104 L C 2.584 179.639 176.870 0.309 0.000 1.073 104 L CA 1.551 56.529 54.840 0.230 0.000 0.745 104 L CB -0.401 41.777 42.059 0.198 0.000 0.894 104 L HN 0.245 nan 8.230 nan 0.000 0.432 105 Q N -0.325 119.611 119.800 0.226 0.000 2.124 105 Q HA -0.235 4.110 4.340 0.009 0.000 0.202 105 Q C 2.079 178.166 176.000 0.146 0.000 0.977 105 Q CA 1.492 57.409 55.803 0.190 0.000 0.850 105 Q CB -0.082 28.746 28.738 0.150 0.000 0.901 105 Q HN 0.544 nan 8.270 nan 0.000 0.429 106 E N 0.464 120.743 120.200 0.131 0.000 2.153 106 E HA -0.137 4.218 4.350 0.009 0.000 0.194 106 E C 1.650 178.313 176.600 0.104 0.000 0.988 106 E CA 0.656 57.115 56.400 0.099 0.000 0.811 106 E CB 0.031 29.782 29.700 0.087 0.000 0.746 106 E HN 0.323 nan 8.360 nan 0.000 0.466 107 L N -0.582 120.741 121.223 0.167 0.000 2.552 107 L HA 0.078 4.423 4.340 0.009 0.000 0.227 107 L C 1.336 178.248 176.870 0.069 0.000 1.146 107 L CA 0.476 55.424 54.840 0.181 0.000 0.858 107 L CB 0.111 42.380 42.059 0.350 0.000 0.969 107 L HN 0.332 nan 8.230 nan 0.000 0.451 108 G N -1.623 107.206 108.800 0.048 0.000 2.144 108 G HA2 -0.244 3.722 3.960 0.009 0.000 0.218 108 G HA3 -0.244 3.722 3.960 0.009 0.000 0.218 108 G C -0.318 174.469 174.900 -0.188 0.000 0.988 108 G CA -0.619 44.420 45.100 -0.102 0.000 0.659 108 G HN 0.229 nan 8.290 nan 0.000 0.522 109 W N 1.053 122.389 121.300 0.059 0.000 2.376 109 W HA 0.750 5.414 4.660 0.006 0.000 0.322 109 W C 1.023 177.606 176.519 0.107 0.000 1.160 109 W CA -0.850 56.541 57.345 0.077 0.000 1.218 109 W CB 0.686 30.197 29.460 0.085 0.000 1.205 109 W HN 0.031 nan 8.180 nan 0.000 0.559 110 R N 1.344 122.060 120.500 0.359 0.000 2.457 110 R HA 0.624 4.969 4.340 0.009 0.000 0.284 110 R C -1.057 175.558 176.300 0.525 0.000 1.024 110 R CA -0.957 55.354 56.100 0.351 0.000 1.025 110 R CB 1.285 31.683 30.300 0.162 0.000 1.063 110 R HN 0.219 nan 8.270 nan 0.000 0.493 111 V N 3.720 123.936 119.914 0.504 0.000 2.540 111 V HA 0.345 4.470 4.120 0.009 0.000 0.302 111 V C -0.932 175.241 176.094 0.132 0.000 1.035 111 V CA -0.872 61.633 62.300 0.342 0.000 0.873 111 V CB 1.800 33.784 31.823 0.269 0.000 0.992 111 V HN 0.462 nan 8.190 nan 0.000 0.428 112 L N 6.210 127.309 121.223 -0.207 0.000 2.341 112 L HA 0.685 5.031 4.340 0.009 0.000 0.278 112 L C -0.714 175.942 176.870 -0.357 0.000 1.005 112 L CA 0.009 54.477 54.840 -0.621 0.000 0.818 112 L CB 1.544 42.869 42.059 -1.223 0.000 1.259 112 L HN 0.548 nan 8.230 nan 0.000 0.418 113 I N 5.466 125.814 120.570 -0.370 0.000 2.378 113 I HA 0.395 4.571 4.170 0.009 0.000 0.291 113 I C -0.808 175.000 176.117 -0.515 0.000 0.992 113 I CA -0.886 60.107 61.300 -0.512 0.000 1.154 113 I CB 1.842 39.413 38.000 -0.715 0.000 1.315 113 I HN 0.230 nan 8.210 nan 0.000 0.448 114 V N 5.805 125.437 119.914 -0.470 0.000 2.328 114 V HA 0.238 4.364 4.120 0.009 0.000 0.278 114 V C -0.455 175.457 176.094 -0.302 0.000 1.021 114 V CA -0.624 61.502 62.300 -0.290 0.000 0.838 114 V CB 0.503 32.208 31.823 -0.197 0.000 0.999 114 V HN 0.585 nan 8.190 nan 0.000 0.447 115 W N 2.190 123.393 121.300 -0.160 0.000 2.150 115 W HA 0.234 4.897 4.660 0.005 0.000 0.341 115 W C 1.677 178.147 176.519 -0.083 0.000 1.276 115 W CA -0.031 57.199 57.345 -0.192 0.000 1.238 115 W CB 0.627 29.834 29.460 -0.422 0.000 1.128 115 W HN 0.680 nan 8.180 nan 0.000 0.581 116 E N 0.855 121.201 120.200 0.243 0.000 2.160 116 E HA -0.267 4.088 4.350 0.009 0.000 0.195 116 E C 1.901 178.582 176.600 0.135 0.000 0.991 116 E CA 1.943 58.438 56.400 0.158 0.000 0.810 116 E CB -0.121 29.683 29.700 0.173 0.000 0.742 116 E HN 0.687 nan 8.360 nan 0.000 0.466 117 C N -0.430 118.963 119.300 0.154 0.000 2.419 117 C HA 0.196 4.662 4.460 0.009 0.000 0.283 117 C C 2.650 177.739 174.990 0.164 0.000 1.373 117 C CA 0.406 59.503 59.018 0.131 0.000 1.781 117 C CB -1.069 26.741 27.740 0.116 0.000 1.886 117 C HN 0.427 nan 8.230 nan 0.000 0.520 118 A N 0.472 123.386 122.820 0.158 0.000 2.072 118 A HA 0.330 4.655 4.320 0.009 0.000 0.216 118 A C 2.163 179.796 177.584 0.083 0.000 1.156 118 A CA 0.909 53.020 52.037 0.123 0.000 0.701 118 A CB -0.343 18.727 19.000 0.116 0.000 0.816 118 A HN 0.645 nan 8.150 nan 0.000 0.458 119 L N -0.989 120.280 121.223 0.077 0.000 2.357 119 L HA 0.195 4.540 4.340 0.009 0.000 0.211 119 L C 1.163 178.067 176.870 0.056 0.000 1.075 119 L CA 0.253 55.123 54.840 0.050 0.000 0.830 119 L CB 0.094 42.176 42.059 0.039 0.000 0.996 119 L HN 0.496 nan 8.230 nan 0.000 0.467 120 R N -0.795 119.749 120.500 0.074 0.000 2.774 120 R HA 0.690 5.035 4.340 0.009 0.000 0.272 120 R C -0.401 175.958 176.300 0.098 0.000 1.000 120 R CA -0.100 56.043 56.100 0.071 0.000 0.906 120 R CB 1.529 31.864 30.300 0.058 0.000 1.227 120 R HN -0.022 nan 8.270 nan 0.000 0.468 121 G N 1.256 110.113 108.800 0.095 0.000 2.685 121 G HA2 -0.233 3.733 3.960 0.009 0.000 0.387 121 G HA3 -0.233 3.733 3.960 0.009 0.000 0.387 121 G C 0.134 175.116 174.900 0.136 0.000 1.324 121 G CA -0.085 45.096 45.100 0.135 0.000 0.878 121 G HN 0.699 nan 8.290 nan 0.000 0.527 122 R N 0.138 120.731 120.500 0.154 0.000 2.103 122 R HA -0.073 4.272 4.340 0.009 0.000 0.242 122 R C 1.601 177.935 176.300 0.056 0.000 1.142 122 R CA 1.853 57.996 56.100 0.072 0.000 0.960 122 R CB -0.139 30.161 30.300 -0.001 0.000 0.858 122 R HN 0.574 nan 8.270 nan 0.000 0.439 123 E N 1.395 121.664 120.200 0.116 0.000 2.451 123 E HA 0.009 4.365 4.350 0.009 0.000 0.194 123 E C -0.308 176.361 176.600 0.115 0.000 1.027 123 E CA -0.040 56.417 56.400 0.095 0.000 0.914 123 E CB 0.395 30.164 29.700 0.116 0.000 1.054 123 E HN 0.403 nan 8.360 nan 0.000 0.461 124 K N 0.808 121.274 120.400 0.109 0.000 2.380 124 K HA 0.124 4.450 4.320 0.009 0.000 0.267 124 K C 0.248 176.886 176.600 0.063 0.000 0.990 124 K CA -0.143 56.199 56.287 0.091 0.000 0.946 124 K CB 0.949 33.495 32.500 0.077 0.000 0.937 124 K HN -0.111 nan 8.250 nan 0.000 0.491 125 L N 2.032 123.288 121.223 0.054 0.000 2.436 125 L HA 0.121 4.466 4.340 0.009 0.000 0.265 125 L C 0.907 177.791 176.870 0.023 0.000 1.168 125 L CA -0.751 54.111 54.840 0.036 0.000 0.815 125 L CB 0.851 42.926 42.059 0.028 0.000 1.109 125 L HN 0.904 nan 8.230 nan 0.000 0.462 126 T N -3.130 111.434 114.554 0.016 0.000 2.813 126 T HA 0.035 4.391 4.350 0.009 0.000 0.297 126 T C 0.797 175.498 174.700 0.002 0.000 1.036 126 T CA -0.778 61.328 62.100 0.010 0.000 1.044 126 T CB 0.966 69.839 68.868 0.008 0.000 0.993 126 T HN 0.513 nan 8.240 nan 0.000 0.535 127 D N 1.133 121.531 120.400 -0.002 0.000 2.133 127 D HA -0.126 4.520 4.640 0.009 0.000 0.195 127 D C 1.910 178.203 176.300 -0.012 0.000 0.997 127 D CA 1.610 55.603 54.000 -0.011 0.000 0.840 127 D CB -0.040 40.755 40.800 -0.009 0.000 0.947 127 D HN 0.740 nan 8.370 nan 0.000 0.452 128 E N 1.253 121.449 120.200 -0.007 0.000 2.031 128 E HA -0.116 4.239 4.350 0.009 0.000 0.193 128 E C 2.134 178.730 176.600 -0.007 0.000 0.994 128 E CA 1.274 57.670 56.400 -0.006 0.000 0.800 128 E CB -0.339 29.360 29.700 -0.002 0.000 0.752 128 E HN 0.235 nan 8.360 nan 0.000 0.447 129 A N 0.762 123.580 122.820 -0.004 0.000 1.902 129 A HA -0.139 4.186 4.320 0.009 0.000 0.217 129 A C 2.184 179.762 177.584 -0.009 0.000 1.181 129 A CA 1.254 53.289 52.037 -0.003 0.000 0.623 129 A CB -0.644 18.358 19.000 0.004 0.000 0.818 129 A HN 0.240 nan 8.150 nan 0.000 0.443 130 L N -0.185 121.029 121.223 -0.014 0.000 2.056 130 L HA -0.100 4.246 4.340 0.009 0.000 0.207 130 L C 2.490 179.337 176.870 -0.039 0.000 1.078 130 L CA 2.765 57.588 54.840 -0.029 0.000 0.749 130 L CB -1.094 40.945 42.059 -0.034 0.000 0.901 130 L HN 0.382 nan 8.230 nan 0.000 0.433 131 T N -0.707 113.826 114.554 -0.035 0.000 2.720 131 T HA -0.221 4.135 4.350 0.009 0.000 0.268 131 T C 1.771 176.456 174.700 -0.025 0.000 1.037 131 T CA 1.822 63.901 62.100 -0.036 0.000 1.144 131 T CB -0.219 68.633 68.868 -0.028 0.000 0.864 131 T HN 0.435 nan 8.240 nan 0.000 0.444 132 E N 0.219 120.409 120.200 -0.015 0.000 2.106 132 E HA -0.087 4.269 4.350 0.009 0.000 0.192 132 E C 2.625 179.226 176.600 0.002 0.000 0.984 132 E CA 0.546 56.941 56.400 -0.007 0.000 0.806 132 E CB 0.103 29.801 29.700 -0.004 0.000 0.750 132 E HN 0.156 nan 8.360 nan 0.000 0.458 133 R N 0.324 120.823 120.500 -0.001 0.000 2.092 133 R HA -0.067 4.278 4.340 0.009 0.000 0.231 133 R C 2.379 178.703 176.300 0.039 0.000 1.119 133 R CA 0.691 56.798 56.100 0.013 0.000 0.970 133 R CB -0.686 29.606 30.300 -0.014 0.000 0.864 133 R HN 0.266 nan 8.270 nan 0.000 0.440 134 L N 0.688 121.915 121.223 0.005 0.000 2.056 134 L HA -0.147 4.199 4.340 0.009 0.000 0.207 134 L C 2.271 179.169 176.870 0.046 0.000 1.078 134 L CA 1.347 56.200 54.840 0.022 0.000 0.749 134 L CB -0.327 41.702 42.059 -0.051 0.000 0.901 134 L HN 0.214 nan 8.230 nan 0.000 0.433 135 E N -0.156 120.045 120.200 0.002 0.000 2.051 135 E HA -0.293 4.062 4.350 0.009 0.000 0.192 135 E C 2.055 178.641 176.600 -0.024 0.000 0.991 135 E CA 1.470 57.853 56.400 -0.028 0.000 0.799 135 E CB -0.055 29.628 29.700 -0.027 0.000 0.748 135 E HN 0.441 nan 8.360 nan 0.000 0.449 136 E N -0.026 120.183 120.200 0.016 0.000 2.072 136 E HA -0.208 4.148 4.350 0.009 0.000 0.191 136 E C 1.804 178.426 176.600 0.037 0.000 0.985 136 E CA 1.060 57.470 56.400 0.016 0.000 0.801 136 E CB -0.112 29.609 29.700 0.036 0.000 0.750 136 E HN 0.329 nan 8.360 nan 0.000 0.452 137 W N 0.876 122.133 121.300 -0.072 0.000 2.407 137 W HA -0.043 4.621 4.660 0.006 0.000 0.305 137 W C 1.781 178.251 176.519 -0.082 0.000 1.196 137 W CA 1.363 58.673 57.345 -0.059 0.000 1.311 137 W CB -0.144 29.288 29.460 -0.046 0.000 1.135 137 W HN 0.025 nan 8.180 nan 0.000 0.514 138 I N -0.360 120.238 120.570 0.047 0.000 2.110 138 I HA -0.370 3.806 4.170 0.009 0.000 0.236 138 I C 2.342 178.165 176.117 -0.488 0.000 1.068 138 I CA 1.580 62.748 61.300 -0.220 0.000 1.333 138 I CB -1.053 36.883 38.000 -0.105 0.000 1.054 138 I HN -0.061 nan 8.210 nan 0.000 0.402 139 C N 0.794 119.824 119.300 -0.450 0.000 2.464 139 C HA 0.059 4.525 4.460 0.009 0.000 0.278 139 C C 2.546 177.394 174.990 -0.238 0.000 1.375 139 C CA 0.708 59.436 59.018 -0.483 0.000 1.761 139 C CB -1.462 26.066 27.740 -0.354 0.000 1.944 139 C HN 0.682 nan 8.230 nan 0.000 0.509 140 G N -0.160 108.522 108.800 -0.196 0.000 3.088 140 G HA2 0.107 4.072 3.960 0.009 0.000 0.212 140 G HA3 0.107 4.072 3.960 0.009 0.000 0.212 140 G C 0.396 175.186 174.900 -0.183 0.000 1.173 140 G CA 0.073 45.090 45.100 -0.139 0.000 0.779 140 G HN 0.714 nan 8.290 nan 0.000 0.540 141 E N -0.533 119.497 120.200 -0.282 0.000 2.320 141 E HA -0.148 4.208 4.350 0.009 0.000 0.234 141 E C 0.983 177.362 176.600 -0.368 0.000 1.183 141 E CA 0.221 56.432 56.400 -0.316 0.000 0.713 141 E CB -1.721 27.887 29.700 -0.153 0.000 1.226 141 E HN 0.491 nan 8.360 nan 0.000 0.382 142 G N 0.239 108.695 108.800 -0.573 0.000 2.544 142 G HA2 0.436 4.402 3.960 0.009 0.000 0.242 142 G HA3 0.436 4.402 3.960 0.009 0.000 0.242 142 G C 0.448 175.196 174.900 -0.253 0.000 1.247 142 G CA 0.120 44.996 45.100 -0.373 0.000 0.840 142 G HN 0.416 nan 8.290 nan 0.000 0.578 143 A N 1.269 124.119 122.820 0.050 0.000 2.386 143 A HA 0.514 4.839 4.320 0.009 0.000 0.246 143 A C 1.139 178.974 177.584 0.419 0.000 1.089 143 A CA -0.086 52.045 52.037 0.157 0.000 0.790 143 A CB 0.010 19.091 19.000 0.136 0.000 1.042 143 A HN 0.907 nan 8.150 nan 0.000 0.497 144 S N -0.186 115.738 115.700 0.373 0.000 2.573 144 S HA 0.405 4.881 4.470 0.009 0.000 0.297 144 S C 0.405 175.188 174.600 0.305 0.000 1.280 144 S CA 0.602 59.055 58.200 0.422 0.000 1.061 144 S CB 0.126 63.490 63.200 0.274 0.000 0.812 144 S HN 1.566 nan 8.310 nan 0.000 0.500 145 A N 2.294 125.207 122.820 0.156 0.000 2.557 145 A HA 0.755 5.080 4.320 0.009 0.000 0.292 145 A C -1.516 176.021 177.584 -0.079 0.000 1.139 145 A CA -1.015 51.053 52.037 0.050 0.000 0.665 145 A CB 1.341 20.360 19.000 0.031 0.000 1.285 145 A HN 0.765 nan 8.150 nan 0.000 0.433 146 Q N 0.023 119.837 119.800 0.024 0.000 2.345 146 Q HA 0.772 5.118 4.340 0.009 0.000 0.275 146 Q C -1.814 174.276 176.000 0.150 0.000 1.063 146 Q CA -0.600 55.240 55.803 0.062 0.000 0.819 146 Q CB 1.885 30.794 28.738 0.285 0.000 1.356 146 Q HN 0.600 nan 8.270 nan 0.000 0.418 147 I N 2.851 123.479 120.570 0.098 0.000 2.378 147 I HA 0.360 4.535 4.170 0.009 0.000 0.291 147 I C -0.841 175.453 176.117 0.295 0.000 0.992 147 I CA -0.425 60.950 61.300 0.124 0.000 1.154 147 I CB 1.393 39.379 38.000 -0.024 0.000 1.315 147 I HN 0.814 nan 8.210 nan 0.000 0.448 148 D N 1.720 122.317 120.400 0.328 0.000 2.846 148 D HA 0.201 4.847 4.640 0.009 0.000 0.273 148 D C 0.928 177.367 176.300 0.233 0.000 1.145 148 D CA -0.297 53.894 54.000 0.318 0.000 1.091 148 D CB 0.137 41.148 40.800 0.352 0.000 1.364 148 D HN 0.460 nan 8.370 nan 0.000 0.613 149 T N -3.213 111.471 114.554 0.216 0.000 3.007 149 T HA -0.096 4.260 4.350 0.009 0.000 0.270 149 T C 1.219 176.008 174.700 0.148 0.000 1.107 149 T CA 1.155 63.355 62.100 0.166 0.000 1.118 149 T CB -0.276 68.694 68.868 0.170 0.000 0.889 149 T HN 0.246 nan 8.240 nan 0.000 0.506 150 Q N 0.742 120.663 119.800 0.200 0.000 2.319 150 Q HA 0.516 4.861 4.340 0.009 0.000 0.202 150 Q C 1.050 177.119 176.000 0.116 0.000 0.896 150 Q CA 0.476 56.390 55.803 0.185 0.000 0.942 150 Q CB 0.738 29.637 28.738 0.268 0.000 1.083 150 Q HN 0.787 nan 8.270 nan 0.000 0.510 151 G N 0.161 108.997 108.800 0.061 0.000 2.342 151 G HA2 -0.168 3.797 3.960 0.009 0.000 0.220 151 G HA3 -0.168 3.797 3.960 0.009 0.000 0.220 151 G C -1.497 173.237 174.900 -0.276 0.000 1.243 151 G CA -0.598 44.440 45.100 -0.104 0.000 1.083 151 G HN 0.158 nan 8.290 nan 0.000 0.500 152 I N 1.392 121.744 120.570 -0.364 0.000 2.412 152 I HA 0.718 4.894 4.170 0.009 0.000 0.296 152 I C -0.381 175.446 176.117 -0.483 0.000 0.987 152 I CA -1.020 60.095 61.300 -0.309 0.000 1.180 152 I CB 1.117 39.050 38.000 -0.111 0.000 1.340 152 I HN 0.645 nan 8.210 nan 0.000 0.455 153 H N 6.871 125.990 119.070 0.083 0.000 2.806 153 H HA 0.396 4.958 4.556 0.009 0.000 0.367 153 H C -0.852 174.536 175.328 0.100 0.000 1.136 153 H CA -0.745 55.360 56.048 0.094 0.000 1.178 153 H CB 1.832 31.662 29.762 0.113 0.000 1.718 153 H HN 0.447 nan 8.280 nan 0.000 0.540 154 L N 1.918 123.266 121.223 0.208 0.000 2.464 154 L HA 0.038 4.384 4.340 0.009 0.000 0.264 154 L C 1.730 178.704 176.870 0.175 0.000 1.199 154 L CA -0.253 54.692 54.840 0.174 0.000 0.818 154 L CB 0.780 42.925 42.059 0.143 0.000 1.102 154 L HN 0.479 nan 8.230 nan 0.000 0.473 155 L N 1.369 122.686 121.223 0.157 0.000 2.270 155 L HA 0.152 4.497 4.340 0.009 0.000 0.210 155 L C 0.659 177.600 176.870 0.118 0.000 1.104 155 L CA 0.571 55.496 54.840 0.143 0.000 0.804 155 L CB 0.085 42.223 42.059 0.132 0.000 0.937 155 L HN 0.863 nan 8.230 nan 0.000 0.450 156 A N 0.000 122.886 122.820 0.110 0.000 2.254 156 A HA 0.000 4.326 4.320 0.009 0.000 0.244 156 A CA 0.000 52.089 52.037 0.086 0.000 0.836 156 A CB 0.000 19.046 19.000 0.077 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486