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 3njl_1_A DATA FIRST_RESID 5 DATA SEQUENCE QGLAQFIKVN VTLENGEPVF IYTDANGQVC QGDITVTQAG TITYLLNDQT DATA SEQUENCE LKGLKFVGVG FVTPFDGIID AVTISSDGML VQLVDLDKTP GTTKFQFVLS DATA SEQUENCE NTANTLLVLS PAPQIINRP 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 5 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 5 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 6 G N -0.218 108.576 108.800 -0.010 0.000 2.578 6 G HA2 0.504 4.463 3.960 -0.002 0.000 0.302 6 G HA3 0.504 4.463 3.960 -0.002 0.000 0.302 6 G C -2.186 172.704 174.900 -0.016 0.000 1.243 6 G CA -0.335 44.756 45.100 -0.015 0.000 0.843 6 G HN 0.618 nan 8.290 nan 0.000 0.486 7 L N 0.951 122.158 121.223 -0.027 0.000 2.295 7 L HA 0.850 5.189 4.340 -0.002 0.000 0.285 7 L C 0.357 177.185 176.870 -0.070 0.000 1.035 7 L CA -0.735 54.087 54.840 -0.029 0.000 0.806 7 L CB 1.213 43.257 42.059 -0.025 0.000 1.214 7 L HN 0.979 nan 8.230 nan 0.000 0.426 8 A N 5.569 128.346 122.820 -0.072 0.000 2.260 8 A HA 0.590 4.908 4.320 -0.002 0.000 0.312 8 A C -0.408 177.009 177.584 -0.278 0.000 1.321 8 A CA -0.499 51.414 52.037 -0.207 0.000 0.928 8 A CB 0.037 18.963 19.000 -0.124 0.000 1.158 8 A HN 0.791 nan 8.150 nan 0.000 0.542 9 Q N 1.052 120.614 119.800 -0.396 0.000 2.235 9 Q HA 0.634 4.973 4.340 -0.002 0.000 0.256 9 Q C -1.625 174.008 176.000 -0.611 0.000 0.951 9 Q CA -0.117 55.503 55.803 -0.305 0.000 0.890 9 Q CB 1.964 30.587 28.738 -0.190 0.000 1.279 9 Q HN 0.669 nan 8.270 nan 0.000 0.444 10 F N 1.868 121.767 119.950 -0.085 0.000 2.518 10 F HA 0.486 5.011 4.527 -0.002 0.000 0.323 10 F C -0.430 175.324 175.800 -0.075 0.000 1.129 10 F CA -0.852 57.094 58.000 -0.089 0.000 0.920 10 F CB 1.355 40.335 39.000 -0.033 0.000 1.160 10 F HN 0.257 nan 8.300 nan 0.000 0.440 11 I N 2.774 123.362 120.570 0.032 0.000 2.545 11 I HA 0.329 4.497 4.170 -0.002 0.000 0.292 11 I C -0.485 175.773 176.117 0.236 0.000 1.040 11 I CA -0.979 60.388 61.300 0.112 0.000 1.068 11 I CB 2.125 40.164 38.000 0.064 0.000 1.251 11 I HN 0.541 nan 8.210 nan 0.000 0.424 12 K N 4.661 125.209 120.400 0.248 0.000 2.156 12 K HA 0.575 4.893 4.320 -0.002 0.000 0.271 12 K C -1.134 175.620 176.600 0.256 0.000 0.995 12 K CA -0.421 56.001 56.287 0.225 0.000 0.890 12 K CB 1.406 33.984 32.500 0.131 0.000 1.073 12 K HN 0.396 nan 8.250 nan 0.000 0.454 13 V N 5.572 125.611 119.914 0.207 0.000 2.277 13 V HA 0.169 4.288 4.120 -0.002 0.000 0.269 13 V C -0.438 175.603 176.094 -0.089 0.000 1.036 13 V CA -0.965 61.387 62.300 0.088 0.000 0.821 13 V CB 0.499 32.396 31.823 0.122 0.000 1.052 13 V HN 0.772 nan 8.190 nan 0.000 0.462 14 N N 3.558 122.165 118.700 -0.154 0.000 2.444 14 N HA 0.446 5.184 4.740 -0.002 0.000 0.271 14 N C -0.751 174.567 175.510 -0.321 0.000 1.069 14 N CA -0.188 52.749 53.050 -0.188 0.000 0.965 14 N CB 2.554 40.963 38.487 -0.130 0.000 1.092 14 N HN 0.367 nan 8.380 nan 0.000 0.476 15 V N 1.437 121.135 119.914 -0.361 0.000 2.487 15 V HA 0.448 4.567 4.120 -0.002 0.000 0.298 15 V C 0.413 176.311 176.094 -0.327 0.000 1.028 15 V CA -0.733 61.261 62.300 -0.511 0.000 0.860 15 V CB 1.479 32.877 31.823 -0.707 0.000 0.991 15 V HN 0.785 nan 8.190 nan 0.000 0.427 16 T N 2.324 116.709 114.554 -0.281 0.000 2.888 16 T HA 0.828 5.176 4.350 -0.002 0.000 0.288 16 T C -0.744 173.858 174.700 -0.162 0.000 1.063 16 T CA -0.873 61.119 62.100 -0.180 0.000 1.010 16 T CB 1.829 70.620 68.868 -0.128 0.000 1.214 16 T HN 0.336 nan 8.240 nan 0.000 0.533 17 L N 1.238 122.395 121.223 -0.110 0.000 2.329 17 L HA 0.624 4.963 4.340 -0.002 0.000 0.279 17 L C -0.048 176.789 176.870 -0.055 0.000 1.014 17 L CA -0.775 54.017 54.840 -0.080 0.000 0.814 17 L CB 1.610 43.630 42.059 -0.066 0.000 1.257 17 L HN 0.923 nan 8.230 nan 0.000 0.424 18 E N 3.664 123.840 120.200 -0.039 0.000 2.246 18 E HA 0.297 4.646 4.350 -0.002 0.000 0.266 18 E C -0.697 175.894 176.600 -0.016 0.000 0.880 18 E CA -0.772 55.613 56.400 -0.025 0.000 0.762 18 E CB 1.302 30.990 29.700 -0.020 0.000 1.180 18 E HN 0.563 nan 8.360 nan 0.000 0.416 19 N N 2.769 121.461 118.700 -0.014 0.000 2.727 19 N HA -0.239 4.499 4.740 -0.002 0.000 0.249 19 N C 0.783 176.288 175.510 -0.009 0.000 1.048 19 N CA 1.619 54.663 53.050 -0.009 0.000 0.714 19 N CB -1.325 37.160 38.487 -0.004 0.000 0.959 19 N HN 1.172 nan 8.380 nan 0.000 0.544 20 G N -1.726 107.065 108.800 -0.015 0.000 2.199 20 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.254 20 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.254 20 G C -0.195 174.697 174.900 -0.014 0.000 0.982 20 G CA 0.768 45.859 45.100 -0.015 0.000 0.632 20 G HN 0.464 nan 8.290 nan 0.000 0.529 21 E N 0.454 120.646 120.200 -0.012 0.000 2.299 21 E HA 0.522 4.871 4.350 -0.002 0.000 0.265 21 E C -2.789 173.802 176.600 -0.015 0.000 0.911 21 E CA -2.111 54.288 56.400 -0.002 0.000 0.789 21 E CB 1.924 31.634 29.700 0.016 0.000 1.246 21 E HN 0.060 nan 8.360 nan 0.000 0.427 22 P HA 0.114 nan 4.420 nan 0.000 0.271 22 P C -0.610 176.679 177.300 -0.017 0.000 1.216 22 P CA -0.163 62.897 63.100 -0.067 0.000 0.776 22 P CB 0.565 32.248 31.700 -0.029 0.000 0.881 23 V N 4.331 124.168 119.914 -0.129 0.000 2.531 23 V HA 0.382 4.501 4.120 -0.002 0.000 0.301 23 V C -0.405 175.573 176.094 -0.193 0.000 1.034 23 V CA -0.391 61.883 62.300 -0.042 0.000 0.865 23 V CB 1.058 32.855 31.823 -0.043 0.000 0.995 23 V HN 0.348 nan 8.190 nan 0.000 0.424 24 F N 5.211 125.082 119.950 -0.132 0.000 2.404 24 F HA 0.606 5.132 4.527 -0.002 0.000 0.354 24 F C 0.126 175.688 175.800 -0.397 0.000 1.122 24 F CA -0.537 57.287 58.000 -0.293 0.000 1.080 24 F CB 1.295 40.134 39.000 -0.269 0.000 1.131 24 F HN 0.183 nan 8.300 nan 0.000 0.471 25 I N 4.768 125.136 120.570 -0.335 0.000 2.447 25 I HA 0.232 4.401 4.170 -0.002 0.000 0.287 25 I C -0.979 174.951 176.117 -0.312 0.000 1.023 25 I CA -1.009 60.150 61.300 -0.235 0.000 1.083 25 I CB 1.340 39.278 38.000 -0.103 0.000 1.245 25 I HN 0.449 nan 8.210 nan 0.000 0.434 26 Y N 3.927 124.307 120.300 0.134 0.000 2.320 26 Y HA 0.508 5.057 4.550 -0.002 0.000 0.334 26 Y C 1.028 176.998 175.900 0.117 0.000 1.055 26 Y CA -0.632 57.561 58.100 0.155 0.000 1.143 26 Y CB 1.568 40.150 38.460 0.203 0.000 1.193 26 Y HN 0.540 nan 8.280 nan 0.000 0.477 27 T N -0.864 113.836 114.554 0.243 0.000 2.893 27 T HA 0.539 4.887 4.350 -0.002 0.000 0.291 27 T C -0.742 174.055 174.700 0.161 0.000 1.028 27 T CA -1.102 61.094 62.100 0.161 0.000 0.995 27 T CB 1.873 70.799 68.868 0.095 0.000 1.051 27 T HN 0.538 nan 8.240 nan 0.000 0.470 28 D N 1.460 121.934 120.400 0.124 0.000 2.506 28 D HA 0.559 5.197 4.640 -0.002 0.000 0.272 28 D C 1.791 178.144 176.300 0.089 0.000 1.214 28 D CA -0.403 53.662 54.000 0.110 0.000 1.067 28 D CB 0.175 41.029 40.800 0.091 0.000 1.117 28 D HN 0.631 nan 8.370 nan 0.000 0.578 29 A N 0.255 123.126 122.820 0.084 0.000 1.903 29 A HA -0.308 4.011 4.320 -0.002 0.000 0.219 29 A C 1.468 179.074 177.584 0.037 0.000 1.191 29 A CA 2.441 54.512 52.037 0.056 0.000 0.638 29 A CB -1.474 17.559 19.000 0.056 0.000 0.823 29 A HN 0.787 nan 8.150 nan 0.000 0.451 30 N N -1.253 117.471 118.700 0.040 0.000 2.362 30 N HA 0.372 5.111 4.740 -0.002 0.000 0.204 30 N C 0.825 176.353 175.510 0.030 0.000 1.166 30 N CA 0.806 53.873 53.050 0.029 0.000 0.831 30 N CB -0.038 38.465 38.487 0.027 0.000 1.008 30 N HN 0.728 nan 8.380 nan 0.000 0.472 31 G N -0.434 108.388 108.800 0.038 0.000 2.179 31 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.257 31 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.257 31 G C -0.411 174.513 174.900 0.041 0.000 1.010 31 G CA -0.073 45.049 45.100 0.037 0.000 0.736 31 G HN 0.489 nan 8.290 nan 0.000 0.513 32 Q N -0.300 119.530 119.800 0.050 0.000 2.261 32 Q HA 0.476 4.815 4.340 -0.002 0.000 0.252 32 Q C 0.703 176.747 176.000 0.072 0.000 0.915 32 Q CA -0.732 55.102 55.803 0.052 0.000 0.915 32 Q CB 2.225 30.992 28.738 0.048 0.000 1.204 32 Q HN 0.172 nan 8.270 nan 0.000 0.421 33 V N 2.233 122.188 119.914 0.070 0.000 2.617 33 V HA -0.115 4.004 4.120 -0.002 0.000 0.304 33 V C 0.345 176.503 176.094 0.107 0.000 1.040 33 V CA -0.039 62.317 62.300 0.094 0.000 1.149 33 V CB 0.102 31.970 31.823 0.076 0.000 0.914 33 V HN 0.892 nan 8.190 nan 0.000 0.487 34 C N 5.311 124.702 119.300 0.151 0.000 2.585 34 C HA 0.355 4.814 4.460 -0.002 0.000 0.406 34 C C 0.467 175.521 174.990 0.106 0.000 1.312 34 C CA -0.235 58.864 59.018 0.135 0.000 1.924 34 C CB 0.118 27.963 27.740 0.175 0.000 2.578 34 C HN 0.865 nan 8.230 nan 0.000 0.580 35 Q N 1.491 121.334 119.800 0.071 0.000 2.341 35 Q HA 0.585 4.924 4.340 -0.002 0.000 0.268 35 Q C 0.295 176.314 176.000 0.032 0.000 1.013 35 Q CA 1.275 57.108 55.803 0.050 0.000 0.798 35 Q CB 1.276 30.039 28.738 0.042 0.000 1.253 35 Q HN 1.194 nan 8.270 nan 0.000 0.457 36 G N 3.177 111.989 108.800 0.020 0.000 2.568 36 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.222 36 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.222 36 G C -1.189 173.705 174.900 -0.011 0.000 1.321 36 G CA -0.477 44.625 45.100 0.003 0.000 0.893 36 G HN 0.584 nan 8.290 nan 0.000 0.569 37 D N 0.054 120.447 120.400 -0.011 0.000 2.229 37 D HA 0.560 5.198 4.640 -0.002 0.000 0.249 37 D C 0.680 176.984 176.300 0.007 0.000 1.027 37 D CA -0.288 53.703 54.000 -0.016 0.000 0.923 37 D CB 1.213 42.003 40.800 -0.017 0.000 1.174 37 D HN 0.541 nan 8.370 nan 0.000 0.443 38 I N 1.209 121.793 120.570 0.022 0.000 2.436 38 I HA 0.038 4.206 4.170 -0.002 0.000 0.289 38 I C 0.496 176.633 176.117 0.033 0.000 1.083 38 I CA 0.320 61.644 61.300 0.040 0.000 1.372 38 I CB 0.322 38.367 38.000 0.075 0.000 1.408 38 I HN -0.028 nan 8.210 nan 0.000 0.516 39 T N 6.835 121.402 114.554 0.022 0.000 2.749 39 T HA 0.388 4.737 4.350 -0.002 0.000 0.287 39 T C -0.100 174.608 174.700 0.014 0.000 0.970 39 T CA -0.511 61.599 62.100 0.017 0.000 0.980 39 T CB 1.075 69.951 68.868 0.012 0.000 0.924 39 T HN 0.421 nan 8.240 nan 0.000 0.456 40 V N 2.185 122.107 119.914 0.014 0.000 2.547 40 V HA 0.808 4.927 4.120 -0.002 0.000 0.299 40 V C 0.702 176.798 176.094 0.003 0.000 1.040 40 V CA -0.335 61.968 62.300 0.005 0.000 0.913 40 V CB 1.364 33.189 31.823 0.003 0.000 0.992 40 V HN 0.932 nan 8.190 nan 0.000 0.449 41 T N 1.105 115.658 114.554 -0.001 0.000 3.182 41 T HA 0.270 4.619 4.350 -0.002 0.000 0.244 41 T C 0.746 175.443 174.700 -0.005 0.000 0.981 41 T CA 0.037 62.136 62.100 -0.001 0.000 1.182 41 T CB -0.244 68.624 68.868 0.000 0.000 1.043 41 T HN 0.694 nan 8.240 nan 0.000 0.424 42 Q N 1.309 121.105 119.800 -0.007 0.000 2.382 42 Q HA 0.642 4.981 4.340 -0.002 0.000 0.229 42 Q C 0.187 176.177 176.000 -0.016 0.000 1.006 42 Q CA -0.509 55.288 55.803 -0.010 0.000 0.916 42 Q CB 0.882 29.613 28.738 -0.011 0.000 1.235 42 Q HN 0.689 nan 8.270 nan 0.000 0.512 43 A N 0.385 123.195 122.820 -0.018 0.000 2.409 43 A HA 0.588 4.906 4.320 -0.002 0.000 0.246 43 A C 0.518 178.082 177.584 -0.032 0.000 1.099 43 A CA 0.758 52.781 52.037 -0.024 0.000 0.789 43 A CB -0.095 18.892 19.000 -0.022 0.000 1.053 43 A HN 0.833 nan 8.150 nan 0.000 0.503 44 G N -1.546 107.229 108.800 -0.042 0.000 2.350 44 G HA2 0.552 4.510 3.960 -0.002 0.000 0.276 44 G HA3 0.552 4.510 3.960 -0.002 0.000 0.276 44 G C -0.498 174.355 174.900 -0.079 0.000 1.313 44 G CA 0.259 45.325 45.100 -0.058 0.000 0.903 44 G HN 1.980 nan 8.290 nan 0.000 0.490 45 T N -1.722 112.762 114.554 -0.117 0.000 2.893 45 T HA 0.758 5.107 4.350 -0.002 0.000 0.291 45 T C -0.685 173.878 174.700 -0.229 0.000 1.028 45 T CA -0.645 61.363 62.100 -0.154 0.000 0.995 45 T CB 1.901 70.670 68.868 -0.166 0.000 1.051 45 T HN 0.799 nan 8.240 nan 0.000 0.470 46 I N 2.256 122.693 120.570 -0.223 0.000 2.410 46 I HA 0.348 4.516 4.170 -0.002 0.000 0.286 46 I C -0.087 175.814 176.117 -0.361 0.000 1.009 46 I CA -0.667 60.435 61.300 -0.328 0.000 1.111 46 I CB 2.091 39.945 38.000 -0.243 0.000 1.262 46 I HN 0.679 nan 8.210 nan 0.000 0.443 47 T N 5.372 119.627 114.554 -0.498 0.000 2.767 47 T HA 0.453 4.801 4.350 -0.002 0.000 0.284 47 T C -0.782 173.767 174.700 -0.253 0.000 0.973 47 T CA -0.263 61.663 62.100 -0.290 0.000 0.996 47 T CB 0.309 69.017 68.868 -0.267 0.000 0.927 47 T HN 0.146 nan 8.240 nan 0.000 0.456 48 Y N 2.833 123.182 120.300 0.080 0.000 2.331 48 Y HA 0.519 5.068 4.550 -0.003 0.000 0.338 48 Y C 0.056 176.101 175.900 0.242 0.000 0.992 48 Y CA -1.151 57.041 58.100 0.152 0.000 1.121 48 Y CB 0.879 39.391 38.460 0.087 0.000 1.184 48 Y HN 0.420 nan 8.280 nan 0.000 0.469 49 L N 5.142 126.605 121.223 0.399 0.000 2.287 49 L HA 0.413 4.751 4.340 -0.002 0.000 0.287 49 L C -0.737 176.293 176.870 0.266 0.000 1.022 49 L CA -0.937 54.099 54.840 0.328 0.000 0.814 49 L CB 1.179 43.365 42.059 0.213 0.000 1.217 49 L HN 0.432 nan 8.230 nan 0.000 0.420 50 L N 3.785 125.114 121.223 0.177 0.000 2.319 50 L HA 0.293 4.632 4.340 -0.002 0.000 0.280 50 L C -0.095 176.714 176.870 -0.100 0.000 1.099 50 L CA 0.378 55.140 54.840 -0.130 0.000 0.828 50 L CB 0.545 42.275 42.059 -0.547 0.000 1.150 50 L HN 0.589 nan 8.230 nan 0.000 0.442 51 N N 2.978 121.610 118.700 -0.113 0.000 2.706 51 N HA 0.168 4.907 4.740 -0.002 0.000 0.240 51 N C -1.376 174.040 175.510 -0.158 0.000 1.039 51 N CA -0.511 52.477 53.050 -0.104 0.000 0.888 51 N CB 0.427 38.874 38.487 -0.066 0.000 1.128 51 N HN 0.553 nan 8.380 nan 0.000 0.512 52 D N 1.884 122.184 120.400 -0.167 0.000 2.339 52 D HA 0.139 4.778 4.640 -0.002 0.000 0.241 52 D C -0.177 176.036 176.300 -0.144 0.000 1.183 52 D CA 0.155 54.041 54.000 -0.189 0.000 0.859 52 D CB 0.772 41.461 40.800 -0.184 0.000 1.067 52 D HN 0.493 nan 8.370 nan 0.000 0.484 53 Q N 1.998 121.707 119.800 -0.152 0.000 2.189 53 Q HA 0.086 4.424 4.340 -0.002 0.000 0.221 53 Q C 1.051 176.982 176.000 -0.114 0.000 0.848 53 Q CA -0.018 55.715 55.803 -0.117 0.000 1.007 53 Q CB 0.674 29.347 28.738 -0.108 0.000 1.116 53 Q HN 0.589 nan 8.270 nan 0.000 0.481 54 T N -2.692 111.786 114.554 -0.127 0.000 3.057 54 T HA 0.115 4.464 4.350 -0.002 0.000 0.254 54 T C 1.115 175.766 174.700 -0.082 0.000 1.094 54 T CA -0.070 61.962 62.100 -0.113 0.000 1.088 54 T CB -0.033 68.756 68.868 -0.133 0.000 0.934 54 T HN 0.373 nan 8.240 nan 0.000 0.497 55 L N -0.772 120.407 121.223 -0.075 0.000 4.625 55 L HA -0.185 4.154 4.340 -0.002 0.000 0.428 55 L C 0.676 177.515 176.870 -0.052 0.000 1.129 55 L CA 0.829 55.634 54.840 -0.057 0.000 0.978 55 L CB -1.459 40.572 42.059 -0.046 0.000 2.043 55 L HN 0.275 nan 8.230 nan 0.000 0.847 56 K N 0.694 121.057 120.400 -0.062 0.000 2.397 56 K HA 0.329 4.648 4.320 -0.002 0.000 0.202 56 K C 1.335 177.906 176.600 -0.048 0.000 1.022 56 K CA 0.762 57.019 56.287 -0.050 0.000 1.141 56 K CB 0.811 33.281 32.500 -0.051 0.000 0.857 56 K HN 0.455 nan 8.250 nan 0.000 0.514 57 G N 2.274 111.041 108.800 -0.056 0.000 2.295 57 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.287 57 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.287 57 G C 0.042 174.908 174.900 -0.057 0.000 1.055 57 G CA -0.038 45.032 45.100 -0.050 0.000 0.922 57 G HN 0.256 nan 8.290 nan 0.000 0.503 58 L N -0.704 120.466 121.223 -0.088 0.000 2.456 58 L HA 0.440 4.778 4.340 -0.002 0.000 0.272 58 L C 0.777 177.573 176.870 -0.124 0.000 1.189 58 L CA 0.386 55.164 54.840 -0.103 0.000 0.846 58 L CB 0.636 42.600 42.059 -0.158 0.000 1.111 58 L HN 0.266 nan 8.230 nan 0.000 0.475 59 K N 2.968 123.315 120.400 -0.088 0.000 2.501 59 K HA 0.442 4.761 4.320 -0.002 0.000 0.252 59 K C -1.245 175.362 176.600 0.011 0.000 0.934 59 K CA -0.847 55.394 56.287 -0.077 0.000 0.797 59 K CB 1.886 34.388 32.500 0.004 0.000 1.270 59 K HN 0.030 nan 8.250 nan 0.000 0.431 60 F N 1.584 121.577 119.950 0.072 0.000 2.607 60 F HA -0.064 4.462 4.527 -0.002 0.000 0.374 60 F C 1.656 177.512 175.800 0.094 0.000 1.104 60 F CA -0.193 57.870 58.000 0.105 0.000 1.296 60 F CB 0.571 39.644 39.000 0.121 0.000 1.085 60 F HN 0.426 nan 8.300 nan 0.000 0.584 61 V N 0.103 120.203 119.914 0.310 0.000 3.635 61 V HA 0.763 4.882 4.120 -0.002 0.000 0.266 61 V C 0.688 176.878 176.094 0.159 0.000 1.316 61 V CA 0.736 63.152 62.300 0.193 0.000 1.060 61 V CB 0.064 31.970 31.823 0.138 0.000 0.820 61 V HN 0.998 nan 8.190 nan 0.000 0.447 62 G N -0.515 108.390 108.800 0.175 0.000 2.317 62 G HA2 0.464 4.422 3.960 -0.002 0.000 0.293 62 G HA3 0.464 4.422 3.960 -0.002 0.000 0.293 62 G C -1.847 173.100 174.900 0.078 0.000 1.287 62 G CA 0.091 45.250 45.100 0.098 0.000 0.850 62 G HN 0.532 nan 8.290 nan 0.000 0.515 63 V N 0.312 120.240 119.914 0.022 0.000 2.531 63 V HA 0.780 4.898 4.120 -0.002 0.000 0.301 63 V C 0.737 176.831 176.094 0.000 0.000 1.034 63 V CA 0.074 62.315 62.300 -0.097 0.000 0.865 63 V CB 1.458 33.120 31.823 -0.267 0.000 0.995 63 V HN 1.406 nan 8.190 nan 0.000 0.424 64 G N 3.063 111.784 108.800 -0.133 0.000 2.371 64 G HA2 0.739 4.697 3.960 -0.002 0.000 0.326 64 G HA3 0.739 4.697 3.960 -0.002 0.000 0.326 64 G C -1.318 173.454 174.900 -0.214 0.000 1.127 64 G CA -0.319 44.760 45.100 -0.035 0.000 0.885 64 G HN 0.434 nan 8.290 nan 0.000 0.477 65 F N 1.046 120.934 119.950 -0.105 0.000 2.556 65 F HA 0.281 4.806 4.527 -0.002 0.000 0.314 65 F C 0.962 176.687 175.800 -0.125 0.000 1.106 65 F CA -0.924 57.012 58.000 -0.106 0.000 0.911 65 F CB 2.569 41.482 39.000 -0.145 0.000 1.190 65 F HN 0.244 nan 8.300 nan 0.000 0.448 66 V N 0.537 120.481 119.914 0.049 0.000 2.667 66 V HA -0.119 4.000 4.120 -0.002 0.000 0.252 66 V C 1.134 177.222 176.094 -0.010 0.000 1.065 66 V CA 1.878 64.180 62.300 0.003 0.000 1.083 66 V CB -0.500 31.313 31.823 -0.016 0.000 0.692 66 V HN 0.856 nan 8.190 nan 0.000 0.468 67 T N -2.153 112.410 114.554 0.015 0.000 3.427 67 T HA 0.306 4.655 4.350 -0.002 0.000 0.306 67 T C -1.462 173.146 174.700 -0.153 0.000 1.733 67 T CA -1.385 60.690 62.100 -0.042 0.000 1.599 67 T CB 1.088 69.962 68.868 0.010 0.000 0.964 67 T HN 0.266 nan 8.240 nan 0.000 0.701 68 P HA 0.056 nan 4.420 nan 0.000 0.230 68 P C 0.228 177.079 177.300 -0.749 0.000 1.158 68 P CA 0.339 63.019 63.100 -0.700 0.000 0.769 68 P CB -0.169 30.988 31.700 -0.905 0.000 0.807 69 F N 0.729 120.626 119.950 -0.089 0.000 2.647 69 F HA 0.118 4.644 4.527 -0.002 0.000 0.300 69 F C 1.380 177.137 175.800 -0.071 0.000 1.106 69 F CA -0.673 57.277 58.000 -0.084 0.000 1.313 69 F CB -0.787 38.180 39.000 -0.054 0.000 1.007 69 F HN -0.069 nan 8.300 nan 0.000 0.536 70 D N -0.780 119.615 120.400 -0.008 0.000 2.347 70 D HA 0.056 4.695 4.640 -0.002 0.000 0.215 70 D C 2.084 178.378 176.300 -0.011 0.000 0.976 70 D CA 0.984 54.987 54.000 0.006 0.000 0.884 70 D CB -0.310 40.492 40.800 0.002 0.000 0.915 70 D HN 0.288 nan 8.370 nan 0.000 0.526 71 G N 0.199 108.972 108.800 -0.044 0.000 2.189 71 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.267 71 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.267 71 G C 0.964 175.830 174.900 -0.058 0.000 0.975 71 G CA 0.506 45.577 45.100 -0.048 0.000 0.644 71 G HN 0.325 nan 8.290 nan 0.000 0.537 72 I N 0.448 120.985 120.570 -0.056 0.000 2.163 72 I HA 0.069 4.237 4.170 -0.002 0.000 0.240 72 I C 1.601 177.688 176.117 -0.049 0.000 1.081 72 I CA 0.797 62.082 61.300 -0.025 0.000 1.353 72 I CB -0.816 37.199 38.000 0.024 0.000 1.054 72 I HN 0.117 nan 8.210 nan 0.000 0.407 73 I N 1.799 122.305 120.570 -0.108 0.000 2.353 73 I HA 0.109 4.277 4.170 -0.002 0.000 0.293 73 I C 1.009 177.001 176.117 -0.207 0.000 0.992 73 I CA -0.083 61.127 61.300 -0.151 0.000 1.268 73 I CB 1.205 39.103 38.000 -0.171 0.000 1.387 73 I HN 0.144 nan 8.210 nan 0.000 0.478 74 D N 4.409 124.725 120.400 -0.141 0.000 2.301 74 D HA 0.245 4.884 4.640 -0.002 0.000 0.206 74 D C 0.582 176.807 176.300 -0.124 0.000 0.979 74 D CA 0.692 54.621 54.000 -0.119 0.000 0.874 74 D CB 1.011 41.767 40.800 -0.074 0.000 0.968 74 D HN 0.608 nan 8.370 nan 0.000 0.510 75 A N -0.111 122.633 122.820 -0.126 0.000 2.612 75 A HA 0.569 4.887 4.320 -0.002 0.000 0.293 75 A C -1.490 176.037 177.584 -0.096 0.000 1.075 75 A CA -0.569 51.407 52.037 -0.102 0.000 0.680 75 A CB 1.555 20.518 19.000 -0.061 0.000 1.279 75 A HN -0.118 nan 8.150 nan 0.000 0.411 76 V N 1.312 121.183 119.914 -0.070 0.000 2.604 76 V HA 0.777 4.896 4.120 -0.002 0.000 0.305 76 V C 0.200 176.281 176.094 -0.021 0.000 1.043 76 V CA 0.029 62.303 62.300 -0.043 0.000 0.888 76 V CB 1.879 33.687 31.823 -0.026 0.000 0.995 76 V HN 1.280 nan 8.190 nan 0.000 0.429 77 T N 2.453 117.000 114.554 -0.012 0.000 2.912 77 T HA 0.890 5.239 4.350 -0.002 0.000 0.288 77 T C -0.819 173.893 174.700 0.021 0.000 1.030 77 T CA -0.664 61.440 62.100 0.006 0.000 1.020 77 T CB 1.927 70.800 68.868 0.007 0.000 1.056 77 T HN 0.396 nan 8.240 nan 0.000 0.480 78 I N 1.698 122.293 120.570 0.042 0.000 2.722 78 I HA 0.411 4.580 4.170 -0.002 0.000 0.295 78 I C 0.260 176.427 176.117 0.084 0.000 1.161 78 I CA -1.098 60.245 61.300 0.071 0.000 1.032 78 I CB 2.726 40.776 38.000 0.085 0.000 1.244 78 I HN 0.939 nan 8.210 nan 0.000 0.421 79 S N 1.971 117.738 115.700 0.112 0.000 2.617 79 S HA 0.170 4.638 4.470 -0.002 0.000 0.269 79 S C 1.133 175.790 174.600 0.094 0.000 1.292 79 S CA -0.038 58.222 58.200 0.100 0.000 1.010 79 S CB 1.526 64.793 63.200 0.112 0.000 0.944 79 S HN 0.787 nan 8.310 nan 0.000 0.536 80 S N 0.236 115.979 115.700 0.072 0.000 2.447 80 S HA -0.144 4.325 4.470 -0.002 0.000 0.233 80 S C 0.996 175.633 174.600 0.062 0.000 1.006 80 S CA 0.928 59.165 58.200 0.061 0.000 0.957 80 S CB -0.749 62.478 63.200 0.046 0.000 0.773 80 S HN 0.908 nan 8.310 nan 0.000 0.507 81 D N 0.318 120.758 120.400 0.067 0.000 2.339 81 D HA 0.234 4.872 4.640 -0.002 0.000 0.217 81 D C 1.395 177.737 176.300 0.069 0.000 1.050 81 D CA 0.490 54.523 54.000 0.056 0.000 0.856 81 D CB -0.805 40.021 40.800 0.044 0.000 0.922 81 D HN 0.529 nan 8.370 nan 0.000 0.518 82 G N 0.780 109.648 108.800 0.114 0.000 2.168 82 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.257 82 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.257 82 G C 0.941 175.951 174.900 0.184 0.000 0.997 82 G CA 0.740 45.944 45.100 0.172 0.000 0.708 82 G HN 0.281 nan 8.290 nan 0.000 0.520 83 M N -1.450 118.246 119.600 0.160 0.000 2.514 83 M HA 0.374 4.853 4.480 -0.002 0.000 0.258 83 M C 0.486 176.985 176.300 0.332 0.000 1.119 83 M CA 0.907 56.287 55.300 0.133 0.000 1.111 83 M CB -0.243 32.399 32.600 0.070 0.000 1.390 83 M HN 0.210 nan 8.290 nan 0.000 0.475 84 L N -1.080 120.375 121.223 0.386 0.000 2.408 84 L HA 0.644 4.983 4.340 -0.002 0.000 0.268 84 L C -0.590 176.418 176.870 0.230 0.000 0.986 84 L CA -0.406 54.643 54.840 0.348 0.000 0.820 84 L CB 2.362 44.547 42.059 0.211 0.000 1.303 84 L HN -0.284 nan 8.230 nan 0.000 0.411 85 V N 2.435 122.358 119.914 0.015 0.000 2.876 85 V HA 0.651 4.770 4.120 -0.002 0.000 0.312 85 V C -1.242 174.869 176.094 0.029 0.000 1.085 85 V CA -0.225 62.016 62.300 -0.099 0.000 0.945 85 V CB 2.342 33.902 31.823 -0.438 0.000 1.017 85 V HN 0.859 nan 8.190 nan 0.000 0.428 86 Q N 5.338 125.149 119.800 0.019 0.000 2.356 86 Q HA 0.601 4.939 4.340 -0.002 0.000 0.270 86 Q C -1.529 174.465 176.000 -0.011 0.000 1.058 86 Q CA -0.718 55.093 55.803 0.012 0.000 0.802 86 Q CB 2.921 31.645 28.738 -0.023 0.000 1.303 86 Q HN 0.638 nan 8.270 nan 0.000 0.444 87 L N 2.026 123.239 121.223 -0.018 0.000 2.289 87 L HA 0.562 4.900 4.340 -0.002 0.000 0.285 87 L C -0.513 176.314 176.870 -0.072 0.000 1.049 87 L CA -0.979 53.823 54.840 -0.063 0.000 0.804 87 L CB 1.193 43.199 42.059 -0.090 0.000 1.195 87 L HN 0.286 nan 8.230 nan 0.000 0.428 88 V N 1.426 121.296 119.914 -0.073 0.000 2.448 88 V HA 0.294 4.413 4.120 -0.002 0.000 0.295 88 V C -0.676 175.378 176.094 -0.067 0.000 1.025 88 V CA -0.523 61.736 62.300 -0.067 0.000 0.859 88 V CB 1.974 33.762 31.823 -0.057 0.000 0.988 88 V HN 0.656 nan 8.190 nan 0.000 0.431 89 D N 3.872 124.238 120.400 -0.057 0.000 2.441 89 D HA 0.449 5.087 4.640 -0.002 0.000 0.231 89 D C 0.448 176.724 176.300 -0.041 0.000 1.073 89 D CA -0.286 53.685 54.000 -0.048 0.000 0.850 89 D CB 1.553 42.329 40.800 -0.039 0.000 1.062 89 D HN 0.367 nan 8.370 nan 0.000 0.524 90 L N 2.311 123.511 121.223 -0.039 0.000 2.253 90 L HA 0.151 4.490 4.340 -0.002 0.000 0.205 90 L C 1.181 178.036 176.870 -0.025 0.000 1.078 90 L CA 0.521 55.343 54.840 -0.031 0.000 0.805 90 L CB 0.100 42.141 42.059 -0.030 0.000 0.963 90 L HN 0.390 nan 8.230 nan 0.000 0.459 91 D N -1.469 118.916 120.400 -0.025 0.000 2.513 91 D HA 0.016 4.655 4.640 -0.002 0.000 0.222 91 D C 0.058 176.348 176.300 -0.017 0.000 1.210 91 D CA -0.354 53.634 54.000 -0.020 0.000 0.825 91 D CB -0.010 40.779 40.800 -0.020 0.000 1.037 91 D HN 0.010 nan 8.370 nan 0.000 0.506 92 K N 0.336 120.726 120.400 -0.018 0.000 3.148 92 K HA -0.133 4.186 4.320 -0.002 0.000 0.267 92 K C -0.623 175.971 176.600 -0.010 0.000 0.996 92 K CA 0.750 57.030 56.287 -0.013 0.000 0.737 92 K CB -2.549 29.945 32.500 -0.011 0.000 1.308 92 K HN 0.222 nan 8.250 nan 0.000 0.470 93 T N 2.331 116.878 114.554 -0.012 0.000 2.853 93 T HA 0.193 4.542 4.350 -0.002 0.000 0.298 93 T C -2.090 172.609 174.700 -0.002 0.000 0.978 93 T CA -0.979 61.116 62.100 -0.008 0.000 1.152 93 T CB 0.608 69.469 68.868 -0.012 0.000 0.914 93 T HN 0.039 nan 8.240 nan 0.000 0.539 94 P HA 0.539 nan 4.420 nan 0.000 0.275 94 P C 0.487 177.792 177.300 0.007 0.000 1.228 94 P CA 0.266 63.368 63.100 0.004 0.000 0.786 94 P CB 0.931 32.633 31.700 0.002 0.000 0.927 95 G N 0.853 109.659 108.800 0.011 0.000 2.302 95 G HA2 0.207 4.165 3.960 -0.002 0.000 0.276 95 G HA3 0.207 4.165 3.960 -0.002 0.000 0.276 95 G C -1.525 173.388 174.900 0.021 0.000 1.316 95 G CA -0.601 44.507 45.100 0.014 0.000 0.988 95 G HN 0.505 nan 8.290 nan 0.000 0.479 96 T N 0.046 114.615 114.554 0.025 0.000 2.886 96 T HA 0.757 5.105 4.350 -0.002 0.000 0.292 96 T C -0.524 174.206 174.700 0.050 0.000 1.012 96 T CA 0.188 62.307 62.100 0.033 0.000 0.982 96 T CB 1.946 70.824 68.868 0.017 0.000 1.018 96 T HN 0.911 nan 8.240 nan 0.000 0.451 97 T N 1.842 116.446 114.554 0.082 0.000 2.883 97 T HA 0.673 5.021 4.350 -0.002 0.000 0.296 97 T C -1.616 173.147 174.700 0.105 0.000 1.117 97 T CA -0.774 61.402 62.100 0.128 0.000 1.006 97 T CB 1.187 70.193 68.868 0.229 0.000 1.191 97 T HN 0.517 nan 8.240 nan 0.000 0.508 98 K N 1.568 122.006 120.400 0.063 0.000 2.426 98 K HA 0.743 5.062 4.320 -0.002 0.000 0.251 98 K C -1.383 175.082 176.600 -0.225 0.000 0.941 98 K CA -0.768 55.446 56.287 -0.123 0.000 0.808 98 K CB 1.972 34.378 32.500 -0.156 0.000 1.265 98 K HN 0.571 nan 8.250 nan 0.000 0.432 99 F N -1.411 118.205 119.950 -0.557 0.000 2.686 99 F HA 0.510 5.036 4.527 -0.003 0.000 0.311 99 F C -1.521 173.847 175.800 -0.721 0.000 1.128 99 F CA -1.043 56.406 58.000 -0.919 0.000 0.946 99 F CB 1.558 39.602 39.000 -1.593 0.000 1.336 99 F HN 0.332 nan 8.300 nan 0.000 0.457 100 Q N 1.097 120.591 119.800 -0.509 0.000 2.372 100 Q HA 0.520 4.858 4.340 -0.002 0.000 0.273 100 Q C -1.749 174.011 176.000 -0.400 0.000 1.078 100 Q CA -0.918 54.610 55.803 -0.458 0.000 0.806 100 Q CB 3.008 31.574 28.738 -0.288 0.000 1.332 100 Q HN 0.583 nan 8.270 nan 0.000 0.435 101 F N 0.743 120.630 119.950 -0.105 0.000 2.471 101 F HA 0.273 4.799 4.527 -0.002 0.000 0.353 101 F C 0.158 175.983 175.800 0.043 0.000 1.113 101 F CA -0.387 57.617 58.000 0.007 0.000 1.262 101 F CB 0.728 39.819 39.000 0.152 0.000 1.146 101 F HN 0.132 nan 8.300 nan 0.000 0.578 102 V N 5.044 125.138 119.914 0.299 0.000 2.409 102 V HA 0.531 4.650 4.120 -0.002 0.000 0.291 102 V C -0.486 175.786 176.094 0.296 0.000 1.020 102 V CA -0.708 61.723 62.300 0.219 0.000 0.848 102 V CB 1.472 33.374 31.823 0.132 0.000 0.990 102 V HN 0.466 nan 8.190 nan 0.000 0.430 103 L N 3.776 125.145 121.223 0.243 0.000 2.370 103 L HA 0.722 5.061 4.340 -0.002 0.000 0.266 103 L C 0.379 177.322 176.870 0.122 0.000 1.002 103 L CA -0.243 54.717 54.840 0.200 0.000 0.818 103 L CB 2.419 44.580 42.059 0.171 0.000 1.325 103 L HN 0.746 nan 8.230 nan 0.000 0.418 104 S N 0.714 116.468 115.700 0.089 0.000 2.652 104 S HA 0.778 5.247 4.470 -0.002 0.000 0.270 104 S C -0.463 174.154 174.600 0.030 0.000 1.243 104 S CA -0.618 57.616 58.200 0.057 0.000 0.999 104 S CB 1.333 64.564 63.200 0.052 0.000 0.973 104 S HN 0.775 nan 8.310 nan 0.000 0.544 105 N N -1.775 116.937 118.700 0.020 0.000 2.455 105 N HA 0.467 5.205 4.740 -0.002 0.000 0.278 105 N C 0.069 175.580 175.510 0.001 0.000 1.291 105 N CA -0.431 52.620 53.050 0.001 0.000 0.780 105 N CB 1.296 39.783 38.487 -0.000 0.000 1.520 105 N HN 0.572 nan 8.380 nan 0.000 0.486 106 T N -3.774 110.775 114.554 -0.008 0.000 3.086 106 T HA 0.304 4.652 4.350 -0.002 0.000 0.250 106 T C 1.329 176.026 174.700 -0.005 0.000 1.074 106 T CA 0.308 62.404 62.100 -0.005 0.000 0.988 106 T CB -0.215 68.647 68.868 -0.010 0.000 0.988 106 T HN 0.606 nan 8.240 nan 0.000 0.530 107 A N 2.323 125.140 122.820 -0.006 0.000 1.935 107 A HA 0.335 4.654 4.320 -0.002 0.000 0.214 107 A C 1.043 178.627 177.584 0.000 0.000 1.178 107 A CA 0.767 52.801 52.037 -0.005 0.000 0.640 107 A CB -0.311 18.684 19.000 -0.008 0.000 0.825 107 A HN 0.756 nan 8.150 nan 0.000 0.447 108 N N -3.127 115.576 118.700 0.005 0.000 2.972 108 N HA 0.261 5.000 4.740 -0.002 0.000 0.262 108 N C -0.165 175.353 175.510 0.013 0.000 1.478 108 N CA 0.220 53.275 53.050 0.008 0.000 0.841 108 N CB 0.194 38.686 38.487 0.009 0.000 1.512 108 N HN -0.070 nan 8.380 nan 0.000 0.548 109 T N -2.535 112.028 114.554 0.015 0.000 3.145 109 T HA 0.357 4.705 4.350 -0.002 0.000 0.255 109 T C 0.048 174.762 174.700 0.024 0.000 1.039 109 T CA -0.163 61.948 62.100 0.019 0.000 0.928 109 T CB -0.533 68.345 68.868 0.017 0.000 1.029 109 T HN 0.236 nan 8.240 nan 0.000 0.554 110 L N 1.951 123.188 121.223 0.024 0.000 2.371 110 L HA 0.430 4.768 4.340 -0.002 0.000 0.272 110 L C 0.343 177.236 176.870 0.039 0.000 1.124 110 L CA -0.433 54.425 54.840 0.029 0.000 0.816 110 L CB 0.587 42.663 42.059 0.027 0.000 1.129 110 L HN 0.235 nan 8.230 nan 0.000 0.448 111 L N 2.801 124.051 121.223 0.045 0.000 2.418 111 L HA 0.413 4.752 4.340 -0.002 0.000 0.265 111 L C -0.328 176.584 176.870 0.070 0.000 1.143 111 L CA -0.720 54.157 54.840 0.061 0.000 0.809 111 L CB 1.006 43.103 42.059 0.064 0.000 1.124 111 L HN 0.239 nan 8.230 nan 0.000 0.456 112 V N 3.544 123.516 119.914 0.098 0.000 2.435 112 V HA 0.421 4.539 4.120 -0.002 0.000 0.290 112 V C 0.058 176.241 176.094 0.147 0.000 1.030 112 V CA -0.477 61.902 62.300 0.131 0.000 0.881 112 V CB 1.657 33.580 31.823 0.166 0.000 0.983 112 V HN 0.466 nan 8.190 nan 0.000 0.445 113 L N 3.871 125.158 121.223 0.107 0.000 2.346 113 L HA 0.542 4.881 4.340 -0.002 0.000 0.276 113 L C 0.534 177.351 176.870 -0.089 0.000 1.006 113 L CA -0.455 54.402 54.840 0.029 0.000 0.817 113 L CB 2.376 44.429 42.059 -0.010 0.000 1.272 113 L HN 0.803 nan 8.230 nan 0.000 0.421 114 S N 2.102 117.604 115.700 -0.330 0.000 2.564 114 S HA 0.262 4.731 4.470 -0.002 0.000 0.278 114 S C -1.832 172.560 174.600 -0.347 0.000 1.333 114 S CA -0.877 56.831 58.200 -0.820 0.000 1.048 114 S CB 1.020 63.691 63.200 -0.881 0.000 0.900 114 S HN 0.494 nan 8.310 nan 0.000 0.505 115 P HA 0.168 nan 4.420 nan 0.000 0.216 115 P C 0.258 177.488 177.300 -0.117 0.000 1.154 115 P CA 0.605 63.641 63.100 -0.106 0.000 0.857 115 P CB -0.088 31.599 31.700 -0.020 0.000 0.787 116 A N 1.885 124.644 122.820 -0.102 0.000 2.302 116 A HA 0.498 4.817 4.320 -0.002 0.000 0.295 116 A C -2.364 175.095 177.584 -0.208 0.000 1.235 116 A CA -1.532 50.443 52.037 -0.104 0.000 0.876 116 A CB -0.750 18.230 19.000 -0.033 0.000 1.133 116 A HN 0.074 nan 8.150 nan 0.000 0.533 117 P HA 0.098 nan 4.420 nan 0.000 0.267 117 P C -0.484 176.514 177.300 -0.503 0.000 1.205 117 P CA 0.059 62.913 63.100 -0.409 0.000 0.765 117 P CB 0.494 32.002 31.700 -0.321 0.000 0.828 118 Q N 2.641 121.917 119.800 -0.873 0.000 2.314 118 Q HA 0.301 4.639 4.340 -0.002 0.000 0.258 118 Q C 0.142 175.679 176.000 -0.771 0.000 0.954 118 Q CA 0.105 55.349 55.803 -0.932 0.000 0.890 118 Q CB 0.865 28.747 28.738 -1.428 0.000 1.210 118 Q HN 0.434 nan 8.270 nan 0.000 0.410 119 I N 3.640 123.995 120.570 -0.359 0.000 2.377 119 I HA 0.431 4.600 4.170 -0.002 0.000 0.293 119 I C 0.141 176.250 176.117 -0.012 0.000 0.987 119 I CA -0.686 60.520 61.300 -0.158 0.000 1.185 119 I CB 1.169 39.104 38.000 -0.108 0.000 1.341 119 I HN 0.433 nan 8.210 nan 0.000 0.455 120 I N 5.681 126.306 120.570 0.091 0.000 2.474 120 I HA 0.332 4.501 4.170 -0.002 0.000 0.294 120 I C -0.410 175.750 176.117 0.072 0.000 1.005 120 I CA -0.462 60.910 61.300 0.121 0.000 1.113 120 I CB 2.098 40.213 38.000 0.191 0.000 1.289 120 I HN 0.564 nan 8.210 nan 0.000 0.436 121 N N 4.320 123.049 118.700 0.048 0.000 2.296 121 N HA 0.480 5.219 4.740 -0.002 0.000 0.294 121 N C -1.175 174.349 175.510 0.024 0.000 1.033 121 N CA -0.848 52.220 53.050 0.030 0.000 0.839 121 N CB 1.990 40.488 38.487 0.018 0.000 1.395 121 N HN 0.471 nan 8.380 nan 0.000 0.479 122 R N 3.623 124.135 120.500 0.019 0.000 2.451 122 R HA 0.477 4.816 4.340 -0.002 0.000 0.307 122 R C -2.582 173.723 176.300 0.009 0.000 0.965 122 R CA -1.597 54.510 56.100 0.012 0.000 0.865 122 R CB 0.987 31.292 30.300 0.009 0.000 1.174 122 R HN 0.345 nan 8.270 nan 0.000 0.455 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.103 63.100 0.005 0.000 0.800 123 P CB 0.000 31.703 31.700 0.004 0.000 0.726