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 3nxz_1_B DATA FIRST_RESID 2 DATA SEQUENCE IIERLVGNLR DLNPLDFSVD HVDLEWFETR KKIARFKTRQ GKDIAIRLKD DATA SEQUENCE APKLGLSQGD ILFKEEKEII AVNILDSEVI HIQAKSVAEV AKICYEIGNR DATA SEQUENCE HAALYYGESQ FEFKTPFEKP TLALLEKLGV QNRVLSSKLD SKERLTV 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.162 176.117 0.075 0.000 1.063 2 I CA 0.000 61.333 61.300 0.055 0.000 1.566 2 I CB 0.000 38.022 38.000 0.037 0.000 1.214 3 I N 5.713 126.336 120.570 0.089 0.000 2.474 3 I HA 0.249 4.418 4.170 -0.002 0.000 0.287 3 I C 1.511 177.668 176.117 0.067 0.000 1.048 3 I CA 0.628 61.988 61.300 0.100 0.000 1.383 3 I CB 0.580 38.657 38.000 0.128 0.000 1.412 3 I HN 0.520 nan 8.210 nan 0.000 0.531 4 E N 4.797 125.028 120.200 0.053 0.000 2.357 4 E HA 0.207 4.556 4.350 -0.002 0.000 0.202 4 E C -0.058 176.559 176.600 0.029 0.000 0.855 4 E CA 0.290 56.711 56.400 0.036 0.000 1.048 4 E CB 0.708 30.424 29.700 0.025 0.000 1.037 4 E HN 0.548 nan 8.360 nan 0.000 0.499 5 R N 0.905 121.418 120.500 0.023 0.000 2.686 5 R HA 0.483 4.821 4.340 -0.002 0.000 0.283 5 R C -0.070 176.238 176.300 0.012 0.000 0.978 5 R CA -0.776 55.334 56.100 0.016 0.000 0.897 5 R CB 1.319 31.622 30.300 0.006 0.000 1.192 5 R HN -0.121 nan 8.270 nan 0.000 0.457 6 L N 2.177 123.408 121.223 0.013 0.000 2.678 6 L HA -0.057 4.282 4.340 -0.002 0.000 0.285 6 L C 0.696 177.560 176.870 -0.012 0.000 1.233 6 L CA 0.052 54.895 54.840 0.005 0.000 0.920 6 L CB 0.332 42.396 42.059 0.008 0.000 1.176 6 L HN 0.528 nan 8.230 nan 0.000 0.495 7 V N 3.687 123.585 119.914 -0.026 0.000 3.292 7 V HA 0.219 4.338 4.120 -0.002 0.000 0.372 7 V C 1.208 177.276 176.094 -0.043 0.000 1.249 7 V CA 0.632 62.904 62.300 -0.047 0.000 1.378 7 V CB -1.257 30.518 31.823 -0.079 0.000 1.245 7 V HN 1.183 nan 8.190 nan 0.000 0.467 8 G N 1.014 109.799 108.800 -0.025 0.000 2.553 8 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.242 8 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.242 8 G C -0.349 174.540 174.900 -0.020 0.000 1.277 8 G CA 0.119 45.208 45.100 -0.020 0.000 0.910 8 G HN 0.595 nan 8.290 nan 0.000 0.576 9 N N -0.205 118.484 118.700 -0.018 0.000 2.260 9 N HA 0.419 5.158 4.740 -0.002 0.000 0.293 9 N C 1.609 177.109 175.510 -0.017 0.000 1.058 9 N CA -0.310 52.734 53.050 -0.011 0.000 0.824 9 N CB 1.777 40.267 38.487 0.005 0.000 1.551 9 N HN 0.535 nan 8.380 nan 0.000 0.475 10 L N 2.685 123.898 121.223 -0.017 0.000 2.197 10 L HA -0.233 4.105 4.340 -0.002 0.000 0.215 10 L C 2.461 179.337 176.870 0.011 0.000 1.095 10 L CA 1.295 56.127 54.840 -0.014 0.000 0.764 10 L CB -0.516 41.550 42.059 0.012 0.000 0.897 10 L HN 0.586 nan 8.230 nan 0.000 0.436 11 R N 1.355 121.864 120.500 0.015 0.000 2.117 11 R HA -0.172 4.167 4.340 -0.002 0.000 0.243 11 R C 0.524 176.835 176.300 0.018 0.000 1.143 11 R CA 1.706 57.818 56.100 0.020 0.000 0.968 11 R CB -1.152 29.158 30.300 0.018 0.000 0.863 11 R HN 0.546 nan 8.270 nan 0.000 0.444 12 D N 2.591 122.998 120.400 0.011 0.000 2.600 12 D HA 0.146 4.785 4.640 -0.002 0.000 0.226 12 D C 0.577 176.889 176.300 0.020 0.000 1.119 12 D CA 0.215 54.222 54.000 0.012 0.000 1.051 12 D CB 0.018 40.821 40.800 0.004 0.000 1.106 12 D HN 0.292 nan 8.370 nan 0.000 0.491 13 L N 1.607 122.852 121.223 0.035 0.000 2.667 13 L HA -0.136 4.203 4.340 -0.002 0.000 0.296 13 L C 0.963 177.887 176.870 0.090 0.000 1.252 13 L CA 0.396 55.274 54.840 0.063 0.000 0.891 13 L CB -1.541 40.555 42.059 0.061 0.000 1.141 13 L HN 0.682 nan 8.230 nan 0.000 0.501 14 N N -0.218 118.584 118.700 0.170 0.000 2.753 14 N HA -0.099 4.640 4.740 -0.002 0.000 0.252 14 N C -2.312 173.329 175.510 0.218 0.000 1.071 14 N CA 0.753 53.953 53.050 0.250 0.000 0.690 14 N CB -0.972 37.552 38.487 0.062 0.000 0.906 14 N HN 0.906 nan 8.380 nan 0.000 0.552 15 P HA 0.207 nan 4.420 nan 0.000 0.249 15 P C -0.575 176.792 177.300 0.111 0.000 1.583 15 P CA -0.394 62.777 63.100 0.117 0.000 0.988 15 P CB -0.174 31.561 31.700 0.060 0.000 1.530 16 L N -1.646 119.724 121.223 0.245 0.000 3.601 16 L HA -0.240 4.099 4.340 -0.002 0.000 0.543 16 L C 0.570 177.452 176.870 0.020 0.000 1.014 16 L CA 1.056 56.033 54.840 0.228 0.000 0.982 16 L CB -2.829 39.405 42.059 0.291 0.000 0.949 16 L HN 0.125 nan 8.230 nan 0.000 0.673 17 D N -0.063 120.260 120.400 -0.128 0.000 2.235 17 D HA -0.257 4.382 4.640 -0.002 0.000 0.173 17 D C -0.059 175.799 176.300 -0.737 0.000 1.522 17 D CA 2.446 56.179 54.000 -0.445 0.000 1.559 17 D CB -0.785 39.719 40.800 -0.494 0.000 1.362 17 D HN 0.546 nan 8.370 nan 0.000 0.511 18 F N 0.022 119.973 119.950 0.001 0.000 2.588 18 F HA 0.453 4.978 4.527 -0.002 0.000 0.310 18 F C 0.315 176.111 175.800 -0.006 0.000 1.082 18 F CA -0.579 57.420 58.000 -0.002 0.000 0.929 18 F CB 1.853 40.849 39.000 -0.006 0.000 1.254 18 F HN -0.114 nan 8.300 nan 0.000 0.455 19 S N 1.575 117.380 115.700 0.176 0.000 2.474 19 S HA 0.626 5.094 4.470 -0.002 0.000 0.276 19 S C -0.927 173.716 174.600 0.072 0.000 1.227 19 S CA -0.497 57.761 58.200 0.096 0.000 1.050 19 S CB 0.551 63.789 63.200 0.064 0.000 0.939 19 S HN 0.445 nan 8.310 nan 0.000 0.490 20 V N 4.134 124.048 119.914 0.000 0.000 2.357 20 V HA 0.355 4.474 4.120 -0.002 0.000 0.284 20 V C -0.320 175.635 176.094 -0.231 0.000 1.018 20 V CA -0.723 61.489 62.300 -0.146 0.000 0.841 20 V CB 1.392 33.064 31.823 -0.252 0.000 0.991 20 V HN 0.968 nan 8.190 nan 0.000 0.437 21 D N 3.417 123.701 120.400 -0.193 0.000 2.396 21 D HA 0.283 4.922 4.640 -0.002 0.000 0.225 21 D C -0.060 176.133 176.300 -0.178 0.000 1.121 21 D CA -0.223 53.692 54.000 -0.142 0.000 0.853 21 D CB 0.376 41.128 40.800 -0.081 0.000 1.043 21 D HN 0.626 nan 8.370 nan 0.000 0.500 22 H N 1.071 120.124 119.070 -0.029 0.000 2.562 22 H HA 0.399 4.953 4.556 -0.002 0.000 0.352 22 H C 0.041 175.319 175.328 -0.083 0.000 1.125 22 H CA -0.559 55.458 56.048 -0.051 0.000 1.379 22 H CB 1.222 30.956 29.762 -0.047 0.000 1.464 22 H HN 0.075 nan 8.280 nan 0.000 0.563 23 V N 2.714 122.629 119.914 0.002 0.000 2.532 23 V HA 0.121 4.239 4.120 -0.002 0.000 0.295 23 V C -0.190 175.794 176.094 -0.184 0.000 1.041 23 V CA -0.563 61.648 62.300 -0.149 0.000 0.926 23 V CB 1.609 33.275 31.823 -0.261 0.000 0.992 23 V HN 0.794 nan 8.190 nan 0.000 0.457 24 D N 4.505 124.758 120.400 -0.245 0.000 2.414 24 D HA 0.522 5.161 4.640 -0.002 0.000 0.232 24 D C -0.682 175.459 176.300 -0.265 0.000 1.070 24 D CA -0.030 53.851 54.000 -0.198 0.000 0.839 24 D CB 1.695 42.427 40.800 -0.113 0.000 1.079 24 D HN 0.294 nan 8.370 nan 0.000 0.521 25 L N 2.007 123.080 121.223 -0.250 0.000 2.329 25 L HA 0.339 4.678 4.340 -0.002 0.000 0.279 25 L C 0.863 177.584 176.870 -0.248 0.000 1.014 25 L CA -0.983 53.698 54.840 -0.265 0.000 0.814 25 L CB 1.847 43.759 42.059 -0.245 0.000 1.257 25 L HN 0.069 nan 8.230 nan 0.000 0.424 26 E N 2.161 122.124 120.200 -0.394 0.000 2.392 26 E HA -0.036 4.313 4.350 -0.002 0.000 0.256 26 E C 0.638 176.845 176.600 -0.655 0.000 1.145 26 E CA -0.195 55.826 56.400 -0.632 0.000 0.929 26 E CB 0.880 29.784 29.700 -1.325 0.000 0.998 26 E HN 0.697 nan 8.360 nan 0.000 0.442 27 W N 1.812 122.833 121.300 -0.465 0.000 2.392 27 W HA -0.176 4.484 4.660 -0.000 0.000 0.279 27 W C 1.202 177.676 176.519 -0.075 0.000 1.225 27 W CA 0.498 57.732 57.345 -0.185 0.000 1.233 27 W CB -0.836 28.580 29.460 -0.074 0.000 1.122 27 W HN 0.440 nan 8.180 nan 0.000 0.561 28 F N 0.733 120.223 119.950 -0.767 0.000 2.797 28 F HA 0.326 4.852 4.527 -0.002 0.000 0.302 28 F C 1.639 177.287 175.800 -0.253 0.000 1.130 28 F CA 0.173 57.795 58.000 -0.629 0.000 1.387 28 F CB -1.050 37.290 39.000 -1.100 0.000 1.107 28 F HN -0.118 nan 8.300 nan 0.000 0.577 29 E N 0.639 120.650 120.200 -0.315 0.000 2.472 29 E HA -0.044 4.305 4.350 -0.002 0.000 0.196 29 E C 1.752 178.361 176.600 0.015 0.000 1.033 29 E CA 0.826 57.185 56.400 -0.068 0.000 0.886 29 E CB -0.005 29.627 29.700 -0.113 0.000 0.944 29 E HN 0.508 nan 8.360 nan 0.000 0.492 30 T N -1.126 113.429 114.554 0.003 0.000 3.155 30 T HA -0.001 4.348 4.350 -0.002 0.000 0.264 30 T C 1.545 176.289 174.700 0.073 0.000 1.160 30 T CA 0.393 62.520 62.100 0.044 0.000 1.075 30 T CB -0.036 68.874 68.868 0.069 0.000 0.921 30 T HN 0.018 nan 8.240 nan 0.000 0.533 31 R N 0.070 120.618 120.500 0.079 0.000 2.476 31 R HA 0.248 4.586 4.340 -0.002 0.000 0.276 31 R C 0.065 176.404 176.300 0.066 0.000 0.941 31 R CA -0.307 55.838 56.100 0.074 0.000 1.088 31 R CB 0.541 30.887 30.300 0.077 0.000 1.216 31 R HN 0.380 nan 8.270 nan 0.000 0.533 32 K N 1.203 121.647 120.400 0.074 0.000 2.436 32 K HA -0.013 4.306 4.320 -0.002 0.000 0.275 32 K C 0.724 177.360 176.600 0.060 0.000 0.999 32 K CA 0.471 56.795 56.287 0.062 0.000 0.980 32 K CB 0.799 33.340 32.500 0.070 0.000 0.919 32 K HN -0.053 nan 8.250 nan 0.000 0.484 33 K N 1.287 121.711 120.400 0.040 0.000 2.202 33 K HA 0.095 4.414 4.320 -0.002 0.000 0.201 33 K C 0.130 176.748 176.600 0.031 0.000 1.051 33 K CA 0.612 56.921 56.287 0.037 0.000 0.977 33 K CB 0.268 32.784 32.500 0.026 0.000 0.792 33 K HN 0.345 nan 8.250 nan 0.000 0.469 34 I N 0.609 121.188 120.570 0.014 0.000 2.406 34 I HA 0.375 4.543 4.170 -0.002 0.000 0.290 34 I C -0.884 175.210 176.117 -0.039 0.000 0.999 34 I CA -0.406 60.890 61.300 -0.006 0.000 1.124 34 I CB 2.080 40.072 38.000 -0.014 0.000 1.289 34 I HN 0.011 nan 8.210 nan 0.000 0.441 35 A N 5.406 128.181 122.820 -0.074 0.000 2.586 35 A HA 0.846 5.165 4.320 -0.002 0.000 0.291 35 A C -1.283 176.129 177.584 -0.286 0.000 1.062 35 A CA -0.803 51.103 52.037 -0.218 0.000 0.666 35 A CB 1.522 20.346 19.000 -0.294 0.000 1.281 35 A HN 0.604 nan 8.150 nan 0.000 0.421 36 R N 0.199 120.424 120.500 -0.457 0.000 2.589 36 R HA 0.826 5.165 4.340 -0.002 0.000 0.293 36 R C -1.847 174.078 176.300 -0.625 0.000 0.963 36 R CA -0.315 55.572 56.100 -0.355 0.000 0.905 36 R CB 0.914 31.093 30.300 -0.202 0.000 1.144 36 R HN 0.593 nan 8.270 nan 0.000 0.459 37 F N 1.464 121.404 119.950 -0.017 0.000 2.599 37 F HA 0.401 4.927 4.527 -0.001 0.000 0.311 37 F C -0.318 175.466 175.800 -0.027 0.000 1.076 37 F CA -0.973 57.016 58.000 -0.020 0.000 0.937 37 F CB 2.349 41.337 39.000 -0.019 0.000 1.282 37 F HN 0.271 nan 8.300 nan 0.000 0.460 38 K N 1.919 122.468 120.400 0.249 0.000 2.293 38 K HA 0.366 4.685 4.320 -0.002 0.000 0.267 38 K C -0.030 176.624 176.600 0.090 0.000 1.010 38 K CA -0.444 55.912 56.287 0.115 0.000 0.875 38 K CB 1.219 33.766 32.500 0.078 0.000 1.106 38 K HN 0.805 nan 8.250 nan 0.000 0.450 39 T N 0.514 115.089 114.554 0.034 0.000 2.689 39 T HA 0.090 4.439 4.350 -0.002 0.000 0.308 39 T C 1.322 176.022 174.700 -0.000 0.000 1.021 39 T CA -0.205 61.892 62.100 -0.005 0.000 0.973 39 T CB 0.771 69.617 68.868 -0.037 0.000 1.113 39 T HN 0.705 nan 8.240 nan 0.000 0.522 40 R N 0.121 120.621 120.500 -0.000 0.000 2.092 40 R HA -0.035 4.304 4.340 -0.002 0.000 0.231 40 R C 1.485 177.791 176.300 0.009 0.000 1.119 40 R CA 1.369 57.477 56.100 0.013 0.000 0.970 40 R CB -0.159 30.164 30.300 0.039 0.000 0.864 40 R HN 0.725 nan 8.270 nan 0.000 0.440 41 Q N -0.723 119.076 119.800 -0.001 0.000 2.735 41 Q HA 0.235 4.574 4.340 -0.002 0.000 0.380 41 Q C 0.468 176.462 176.000 -0.011 0.000 1.060 41 Q CA 0.250 56.050 55.803 -0.004 0.000 1.025 41 Q CB 1.278 30.011 28.738 -0.008 0.000 1.350 41 Q HN 0.479 nan 8.270 nan 0.000 0.424 42 G N 0.779 109.576 108.800 -0.005 0.000 2.550 42 G HA2 -0.365 3.593 3.960 -0.002 0.000 0.233 42 G HA3 -0.365 3.593 3.960 -0.002 0.000 0.233 42 G C 0.461 175.353 174.900 -0.013 0.000 1.170 42 G CA 0.248 45.344 45.100 -0.006 0.000 0.693 42 G HN 0.369 nan 8.290 nan 0.000 0.512 43 K N 1.631 122.012 120.400 -0.032 0.000 2.457 43 K HA 0.356 4.675 4.320 -0.002 0.000 0.269 43 K C 0.148 176.725 176.600 -0.037 0.000 0.969 43 K CA 0.814 57.068 56.287 -0.055 0.000 0.921 43 K CB 0.243 32.679 32.500 -0.106 0.000 0.940 43 K HN 0.368 nan 8.250 nan 0.000 0.517 44 D N 0.332 120.702 120.400 -0.050 0.000 2.350 44 D HA 0.452 5.090 4.640 -0.002 0.000 0.245 44 D C -0.982 175.298 176.300 -0.033 0.000 1.036 44 D CA -0.409 53.577 54.000 -0.023 0.000 0.848 44 D CB 1.581 42.369 40.800 -0.020 0.000 1.307 44 D HN 0.100 nan 8.370 nan 0.000 0.469 45 I N 1.763 122.344 120.570 0.018 0.000 2.611 45 I HA 0.323 4.492 4.170 -0.002 0.000 0.287 45 I C -0.981 175.177 176.117 0.069 0.000 1.184 45 I CA -0.273 61.047 61.300 0.033 0.000 1.054 45 I CB 1.557 39.575 38.000 0.029 0.000 1.257 45 I HN 0.363 nan 8.210 nan 0.000 0.435 46 A N 7.127 129.971 122.820 0.040 0.000 2.303 46 A HA 0.908 5.227 4.320 -0.002 0.000 0.317 46 A C -0.729 176.891 177.584 0.059 0.000 1.149 46 A CA -0.352 51.702 52.037 0.028 0.000 0.822 46 A CB 0.558 19.563 19.000 0.008 0.000 1.131 46 A HN 0.680 nan 8.150 nan 0.000 0.493 47 I N -0.880 119.721 120.570 0.053 0.000 2.533 47 I HA 0.736 4.905 4.170 -0.002 0.000 0.290 47 I C -0.409 175.733 176.117 0.042 0.000 1.056 47 I CA -0.734 60.607 61.300 0.068 0.000 1.057 47 I CB 2.174 40.241 38.000 0.113 0.000 1.240 47 I HN 0.614 nan 8.210 nan 0.000 0.423 48 R N 6.169 126.693 120.500 0.040 0.000 2.575 48 R HA 0.754 5.093 4.340 -0.002 0.000 0.293 48 R C -1.613 174.707 176.300 0.033 0.000 0.983 48 R CA -0.885 55.233 56.100 0.030 0.000 0.887 48 R CB 2.294 32.606 30.300 0.021 0.000 1.184 48 R HN 0.614 nan 8.270 nan 0.000 0.445 49 L N 3.555 124.797 121.223 0.031 0.000 2.319 49 L HA 0.433 4.772 4.340 -0.002 0.000 0.281 49 L C -0.300 176.585 176.870 0.024 0.000 1.005 49 L CA -1.216 53.643 54.840 0.031 0.000 0.828 49 L CB 1.492 43.574 42.059 0.038 0.000 1.227 49 L HN 0.303 nan 8.230 nan 0.000 0.415 50 K N 2.939 123.352 120.400 0.021 0.000 2.276 50 K HA 0.166 4.485 4.320 -0.002 0.000 0.283 50 K C -0.170 176.441 176.600 0.018 0.000 1.044 50 K CA -0.398 55.900 56.287 0.017 0.000 0.944 50 K CB 0.591 33.099 32.500 0.014 0.000 1.012 50 K HN 0.519 nan 8.250 nan 0.000 0.472 51 D N 0.290 120.701 120.400 0.018 0.000 2.689 51 D HA -0.188 4.450 4.640 -0.002 0.000 0.237 51 D C -0.409 175.904 176.300 0.023 0.000 1.148 51 D CA 0.885 54.896 54.000 0.019 0.000 0.656 51 D CB -1.261 39.549 40.800 0.016 0.000 1.050 51 D HN 0.673 nan 8.370 nan 0.000 0.426 52 A N 1.119 123.955 122.820 0.027 0.000 2.526 52 A HA 0.315 4.634 4.320 -0.002 0.000 0.267 52 A C -1.392 176.213 177.584 0.034 0.000 1.095 52 A CA -0.703 51.354 52.037 0.033 0.000 0.775 52 A CB 0.083 19.106 19.000 0.037 0.000 1.036 52 A HN 0.048 nan 8.150 nan 0.000 0.510 53 P HA -0.059 nan 4.420 nan 0.000 0.260 53 P C 0.567 177.891 177.300 0.040 0.000 1.172 53 P CA 0.216 63.337 63.100 0.036 0.000 0.760 53 P CB 0.558 32.281 31.700 0.038 0.000 0.773 54 K N 1.976 122.398 120.400 0.037 0.000 2.160 54 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 54 K C 1.518 178.144 176.600 0.044 0.000 1.047 54 K CA 1.522 57.831 56.287 0.036 0.000 0.930 54 K CB -0.324 32.194 32.500 0.031 0.000 0.720 54 K HN 0.348 nan 8.250 nan 0.000 0.450 55 L N -1.128 120.126 121.223 0.051 0.000 2.492 55 L HA 0.244 4.583 4.340 -0.002 0.000 0.223 55 L C 0.993 177.912 176.870 0.082 0.000 1.132 55 L CA 0.531 55.408 54.840 0.061 0.000 0.850 55 L CB -0.056 42.043 42.059 0.067 0.000 0.966 55 L HN 0.266 nan 8.230 nan 0.000 0.454 56 G N -0.785 108.060 108.800 0.074 0.000 2.384 56 G HA2 -0.045 3.913 3.960 -0.002 0.000 0.668 56 G HA3 -0.045 3.913 3.960 -0.002 0.000 0.668 56 G C -1.069 173.874 174.900 0.071 0.000 1.280 56 G CA -1.041 44.107 45.100 0.080 0.000 0.992 56 G HN -0.017 nan 8.290 nan 0.000 0.512 57 L N 0.899 122.160 121.223 0.065 0.000 2.416 57 L HA 0.503 4.842 4.340 -0.002 0.000 0.272 57 L C 1.101 178.003 176.870 0.053 0.000 1.161 57 L CA -0.118 54.751 54.840 0.049 0.000 0.845 57 L CB 1.167 43.245 42.059 0.033 0.000 1.119 57 L HN 0.586 nan 8.230 nan 0.000 0.464 58 S N 0.669 116.397 115.700 0.046 0.000 2.758 58 S HA 0.267 4.736 4.470 -0.002 0.000 0.292 58 S C -0.436 174.182 174.600 0.029 0.000 1.131 58 S CA -0.631 57.597 58.200 0.047 0.000 0.997 58 S CB 1.461 64.691 63.200 0.050 0.000 1.111 58 S HN 0.509 nan 8.310 nan 0.000 0.552 59 Q N 0.779 120.595 119.800 0.026 0.000 2.244 59 Q HA 0.378 4.717 4.340 -0.002 0.000 0.278 59 Q C 0.897 176.913 176.000 0.026 0.000 1.093 59 Q CA 1.290 57.102 55.803 0.014 0.000 0.916 59 Q CB -0.376 28.366 28.738 0.007 0.000 1.159 59 Q HN 0.965 nan 8.270 nan 0.000 0.384 60 G N 3.762 112.587 108.800 0.042 0.000 2.143 60 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.248 60 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.248 60 G C -0.504 174.415 174.900 0.031 0.000 0.991 60 G CA 0.014 45.151 45.100 0.063 0.000 0.689 60 G HN 0.676 nan 8.290 nan 0.000 0.522 61 D N 0.208 120.622 120.400 0.024 0.000 2.434 61 D HA 0.228 4.867 4.640 -0.002 0.000 0.252 61 D C 1.297 177.601 176.300 0.007 0.000 1.185 61 D CA 0.170 54.179 54.000 0.014 0.000 0.886 61 D CB 0.404 41.215 40.800 0.018 0.000 1.148 61 D HN 0.387 nan 8.370 nan 0.000 0.483 62 I N 4.278 124.842 120.570 -0.010 0.000 2.389 62 I HA -0.049 4.120 4.170 -0.002 0.000 0.295 62 I C 1.665 177.786 176.117 0.005 0.000 1.117 62 I CA -0.170 61.116 61.300 -0.023 0.000 1.317 62 I CB 0.466 38.427 38.000 -0.065 0.000 1.431 62 I HN 0.294 nan 8.210 nan 0.000 0.521 63 L N 6.256 127.503 121.223 0.040 0.000 2.131 63 L HA 0.090 4.429 4.340 -0.002 0.000 0.206 63 L C 0.337 177.296 176.870 0.149 0.000 1.087 63 L CA 1.144 56.035 54.840 0.084 0.000 0.767 63 L CB 0.017 42.132 42.059 0.093 0.000 0.917 63 L HN 0.482 nan 8.230 nan 0.000 0.441 64 F N -0.453 119.470 119.950 -0.046 0.000 2.608 64 F HA 0.455 4.982 4.527 -0.001 0.000 0.309 64 F C -0.817 174.942 175.800 -0.068 0.000 1.103 64 F CA -0.950 57.024 58.000 -0.043 0.000 0.954 64 F CB 1.361 40.343 39.000 -0.029 0.000 1.267 64 F HN -0.376 nan 8.300 nan 0.000 0.444 65 K N 4.618 124.701 120.400 -0.528 0.000 2.695 65 K HA 0.303 4.622 4.320 -0.002 0.000 0.255 65 K C -1.919 174.421 176.600 -0.434 0.000 1.016 65 K CA -0.383 55.708 56.287 -0.326 0.000 0.928 65 K CB 1.433 33.787 32.500 -0.242 0.000 1.235 65 K HN 0.664 nan 8.250 nan 0.000 0.467 66 E N 4.131 124.194 120.200 -0.229 0.000 2.267 66 E HA 0.184 4.533 4.350 -0.002 0.000 0.248 66 E C -0.610 176.010 176.600 0.035 0.000 0.899 66 E CA -0.094 56.233 56.400 -0.122 0.000 0.764 66 E CB 0.640 30.319 29.700 -0.035 0.000 1.227 66 E HN 0.681 nan 8.360 nan 0.000 0.421 67 E N 2.331 122.548 120.200 0.028 0.000 2.967 67 E HA -0.335 4.014 4.350 -0.002 0.000 0.371 67 E C 0.724 177.438 176.600 0.189 0.000 1.444 67 E CA 1.700 58.151 56.400 0.086 0.000 1.223 67 E CB -1.208 28.541 29.700 0.081 0.000 1.674 67 E HN 0.558 nan 8.360 nan 0.000 0.528 68 K N 2.066 122.605 120.400 0.232 0.000 2.354 68 K HA 0.262 4.581 4.320 -0.002 0.000 0.194 68 K C 0.747 177.570 176.600 0.371 0.000 1.038 68 K CA 0.463 57.029 56.287 0.465 0.000 1.052 68 K CB 0.320 32.923 32.500 0.171 0.000 0.861 68 K HN 0.147 nan 8.250 nan 0.000 0.535 69 E N 2.256 122.579 120.200 0.206 0.000 2.341 69 E HA 0.113 4.462 4.350 -0.002 0.000 0.256 69 E C -1.006 175.698 176.600 0.172 0.000 1.125 69 E CA 0.119 56.622 56.400 0.172 0.000 0.939 69 E CB 0.121 29.928 29.700 0.179 0.000 0.991 69 E HN 0.294 nan 8.360 nan 0.000 0.458 70 I N 5.089 125.724 120.570 0.109 0.000 2.693 70 I HA 0.409 4.577 4.170 -0.002 0.000 0.303 70 I C -0.397 175.743 176.117 0.039 0.000 1.025 70 I CA -1.098 60.232 61.300 0.049 0.000 1.086 70 I CB 1.577 39.500 38.000 -0.127 0.000 1.268 70 I HN 0.487 nan 8.210 nan 0.000 0.440 71 I N 4.601 125.219 120.570 0.080 0.000 2.447 71 I HA 0.589 4.758 4.170 -0.002 0.000 0.287 71 I C -0.319 175.785 176.117 -0.022 0.000 1.023 71 I CA -0.236 61.059 61.300 -0.007 0.000 1.083 71 I CB 1.810 39.810 38.000 -0.001 0.000 1.245 71 I HN 0.567 nan 8.210 nan 0.000 0.434 72 A N 5.577 128.345 122.820 -0.087 0.000 2.435 72 A HA 0.851 5.170 4.320 -0.002 0.000 0.296 72 A C -0.874 176.742 177.584 0.053 0.000 1.147 72 A CA -0.614 51.413 52.037 -0.016 0.000 0.775 72 A CB 1.652 20.643 19.000 -0.014 0.000 1.340 72 A HN 0.350 nan 8.150 nan 0.000 0.427 73 V N 1.930 121.874 119.914 0.052 0.000 2.432 73 V HA 0.250 4.369 4.120 -0.002 0.000 0.271 73 V C 0.057 176.180 176.094 0.048 0.000 1.046 73 V CA -0.341 61.968 62.300 0.014 0.000 0.945 73 V CB 0.643 32.454 31.823 -0.020 0.000 0.992 73 V HN 0.821 nan 8.190 nan 0.000 0.471 74 N N 4.309 123.007 118.700 -0.004 0.000 2.400 74 N HA 0.518 5.256 4.740 -0.002 0.000 0.288 74 N C -0.948 174.498 175.510 -0.106 0.000 1.024 74 N CA -0.443 52.552 53.050 -0.092 0.000 0.894 74 N CB 1.243 39.598 38.487 -0.220 0.000 1.173 74 N HN 0.611 nan 8.380 nan 0.000 0.487 75 I N 3.878 124.396 120.570 -0.087 0.000 2.315 75 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 75 I C 0.077 176.153 176.117 -0.068 0.000 1.006 75 I CA -0.639 60.617 61.300 -0.073 0.000 1.265 75 I CB 0.815 38.795 38.000 -0.033 0.000 1.387 75 I HN 0.385 nan 8.210 nan 0.000 0.475 76 L N 5.550 126.730 121.223 -0.072 0.000 2.467 76 L HA 0.113 4.452 4.340 -0.002 0.000 0.270 76 L C 0.072 176.938 176.870 -0.007 0.000 1.205 76 L CA -0.146 54.665 54.840 -0.048 0.000 0.828 76 L CB 0.149 42.176 42.059 -0.052 0.000 1.101 76 L HN 0.499 nan 8.230 nan 0.000 0.479 77 D N 0.150 120.548 120.400 -0.003 0.000 2.313 77 D HA 0.460 5.099 4.640 -0.002 0.000 0.247 77 D C -0.356 175.975 176.300 0.052 0.000 1.094 77 D CA 0.078 54.085 54.000 0.012 0.000 0.925 77 D CB 1.439 42.237 40.800 -0.002 0.000 1.188 77 D HN 0.580 nan 8.370 nan 0.000 0.430 78 S N -0.208 115.523 115.700 0.053 0.000 2.671 78 S HA 0.415 4.884 4.470 -0.002 0.000 0.277 78 S C -0.756 173.870 174.600 0.043 0.000 1.165 78 S CA -1.121 57.137 58.200 0.097 0.000 0.822 78 S CB 1.602 64.930 63.200 0.214 0.000 1.150 78 S HN 0.189 nan 8.310 nan 0.000 0.479 79 E N 0.693 120.928 120.200 0.059 0.000 2.324 79 E HA 0.442 4.791 4.350 -0.002 0.000 0.271 79 E C -0.994 175.648 176.600 0.069 0.000 1.028 79 E CA -0.078 56.338 56.400 0.027 0.000 0.890 79 E CB 1.276 30.947 29.700 -0.048 0.000 1.004 79 E HN 0.433 nan 8.360 nan 0.000 0.431 80 V N 5.155 125.112 119.914 0.072 0.000 2.623 80 V HA 0.310 4.429 4.120 -0.002 0.000 0.304 80 V C 0.029 176.204 176.094 0.135 0.000 1.054 80 V CA -0.705 61.609 62.300 0.023 0.000 0.882 80 V CB 1.782 33.533 31.823 -0.119 0.000 1.002 80 V HN 0.503 nan 8.190 nan 0.000 0.424 81 I N 4.450 125.084 120.570 0.107 0.000 2.337 81 I HA 0.320 4.489 4.170 -0.002 0.000 0.291 81 I C -0.214 175.948 176.117 0.074 0.000 1.046 81 I CA -0.257 61.130 61.300 0.145 0.000 1.324 81 I CB 0.298 38.367 38.000 0.115 0.000 1.409 81 I HN 0.602 nan 8.210 nan 0.000 0.494 82 H N 6.385 125.490 119.070 0.058 0.000 2.517 82 H HA 0.539 5.093 4.556 -0.002 0.000 0.317 82 H C -0.433 174.944 175.328 0.083 0.000 1.080 82 H CA -0.119 55.964 56.048 0.058 0.000 1.301 82 H CB 1.107 30.891 29.762 0.037 0.000 1.425 82 H HN 0.443 nan 8.280 nan 0.000 0.471 83 I N 2.658 123.351 120.570 0.205 0.000 2.404 83 I HA 0.179 4.348 4.170 -0.002 0.000 0.293 83 I C -0.394 175.857 176.117 0.223 0.000 0.992 83 I CA -0.803 60.619 61.300 0.202 0.000 1.149 83 I CB 1.667 39.793 38.000 0.210 0.000 1.315 83 I HN 0.428 nan 8.210 nan 0.000 0.446 84 Q N 5.566 125.476 119.800 0.184 0.000 2.508 84 Q HA 0.562 4.901 4.340 -0.002 0.000 0.247 84 Q C -0.810 175.299 176.000 0.181 0.000 1.047 84 Q CA -0.503 55.404 55.803 0.173 0.000 0.783 84 Q CB 1.361 30.164 28.738 0.109 0.000 1.172 84 Q HN 0.716 nan 8.270 nan 0.000 0.515 85 A N 3.249 126.241 122.820 0.287 0.000 2.371 85 A HA 0.347 4.666 4.320 -0.002 0.000 0.257 85 A C 0.780 178.481 177.584 0.195 0.000 1.089 85 A CA -0.100 52.109 52.037 0.287 0.000 0.794 85 A CB 0.441 19.695 19.000 0.423 0.000 1.029 85 A HN 0.860 nan 8.150 nan 0.000 0.488 86 K N 0.831 121.283 120.400 0.087 0.000 2.128 86 K HA 0.078 4.397 4.320 -0.002 0.000 0.202 86 K C 0.645 177.144 176.600 -0.169 0.000 1.050 86 K CA 1.237 57.474 56.287 -0.083 0.000 0.966 86 K CB -0.140 32.334 32.500 -0.043 0.000 0.759 86 K HN 0.678 nan 8.250 nan 0.000 0.454 87 S N -0.567 115.201 115.700 0.115 0.000 2.661 87 S HA 0.303 4.771 4.470 -0.002 0.000 0.285 87 S C 1.009 175.885 174.600 0.461 0.000 1.138 87 S CA -0.778 57.568 58.200 0.243 0.000 0.855 87 S CB 1.781 65.049 63.200 0.115 0.000 1.136 87 S HN -0.106 nan 8.310 nan 0.000 0.484 88 V N 1.330 121.501 119.914 0.429 0.000 2.392 88 V HA -0.118 4.001 4.120 -0.002 0.000 0.249 88 V C 3.019 179.191 176.094 0.130 0.000 1.059 88 V CA 2.314 64.751 62.300 0.228 0.000 1.051 88 V CB -1.935 29.973 31.823 0.141 0.000 0.658 88 V HN 1.003 nan 8.190 nan 0.000 0.455 89 A N -0.257 122.630 122.820 0.112 0.000 1.908 89 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 89 A C 2.321 179.944 177.584 0.065 0.000 1.181 89 A CA 2.174 54.249 52.037 0.063 0.000 0.627 89 A CB -0.523 18.506 19.000 0.049 0.000 0.818 89 A HN 0.606 nan 8.150 nan 0.000 0.445 90 E N -0.505 119.757 120.200 0.104 0.000 2.106 90 E HA -0.094 4.254 4.350 -0.002 0.000 0.192 90 E C 1.958 178.609 176.600 0.086 0.000 0.984 90 E CA 1.050 57.508 56.400 0.096 0.000 0.806 90 E CB -0.099 29.674 29.700 0.121 0.000 0.750 90 E HN 0.345 nan 8.360 nan 0.000 0.458 91 V N 1.302 121.291 119.914 0.125 0.000 2.255 91 V HA -0.339 3.780 4.120 -0.002 0.000 0.247 91 V C 2.434 178.491 176.094 -0.062 0.000 1.051 91 V CA 2.052 64.377 62.300 0.042 0.000 1.018 91 V CB -0.863 31.008 31.823 0.081 0.000 0.641 91 V HN 0.425 nan 8.190 nan 0.000 0.445 92 A N -0.381 122.427 122.820 -0.019 0.000 1.917 92 A HA -0.335 3.984 4.320 -0.002 0.000 0.219 92 A C 2.225 179.806 177.584 -0.005 0.000 1.182 92 A CA 2.578 54.599 52.037 -0.028 0.000 0.633 92 A CB -0.552 18.434 19.000 -0.024 0.000 0.819 92 A HN 0.538 nan 8.150 nan 0.000 0.448 93 K N -0.128 120.277 120.400 0.008 0.000 1.985 93 K HA -0.080 4.239 4.320 -0.002 0.000 0.210 93 K C 1.711 178.332 176.600 0.036 0.000 1.047 93 K CA 1.805 58.115 56.287 0.039 0.000 0.932 93 K CB -0.508 32.011 32.500 0.031 0.000 0.716 93 K HN 0.460 nan 8.250 nan 0.000 0.439 94 I N 0.430 120.988 120.570 -0.020 0.000 2.113 94 I HA -0.462 3.707 4.170 -0.002 0.000 0.242 94 I C 2.381 178.424 176.117 -0.123 0.000 1.064 94 I CA 1.577 62.833 61.300 -0.072 0.000 1.320 94 I CB -0.364 37.574 38.000 -0.104 0.000 1.028 94 I HN 0.355 nan 8.210 nan 0.000 0.406 95 C N -0.517 118.675 119.300 -0.180 0.000 2.432 95 C HA -0.225 4.233 4.460 -0.002 0.000 0.277 95 C C 2.792 177.728 174.990 -0.090 0.000 1.249 95 C CA 0.717 59.613 59.018 -0.205 0.000 1.725 95 C CB -1.094 26.499 27.740 -0.245 0.000 2.028 95 C HN 0.548 nan 8.230 nan 0.000 0.477 96 Y N 1.919 122.136 120.300 -0.138 0.000 2.145 96 Y HA -0.197 4.352 4.550 -0.001 0.000 0.286 96 Y C 2.445 178.277 175.900 -0.114 0.000 1.145 96 Y CA 2.284 60.319 58.100 -0.109 0.000 1.148 96 Y CB -0.533 37.878 38.460 -0.082 0.000 0.981 96 Y HN 0.396 nan 8.280 nan 0.000 0.507 97 E N 0.028 120.167 120.200 -0.101 0.000 2.072 97 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 97 E C 2.132 178.592 176.600 -0.233 0.000 0.985 97 E CA 1.610 57.891 56.400 -0.198 0.000 0.801 97 E CB -0.346 29.315 29.700 -0.064 0.000 0.750 97 E HN 0.606 nan 8.360 nan 0.000 0.452 98 I N 0.166 120.628 120.570 -0.180 0.000 2.202 98 I HA -0.176 3.993 4.170 -0.002 0.000 0.242 98 I C 2.428 178.424 176.117 -0.203 0.000 1.091 98 I CA 1.145 62.343 61.300 -0.170 0.000 1.368 98 I CB -0.564 37.350 38.000 -0.143 0.000 1.058 98 I HN 0.279 nan 8.210 nan 0.000 0.410 99 G N 0.534 109.205 108.800 -0.216 0.000 2.503 99 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.221 99 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.221 99 G C 1.409 176.083 174.900 -0.376 0.000 1.131 99 G CA 1.408 46.373 45.100 -0.225 0.000 0.756 99 G HN 0.330 nan 8.290 nan 0.000 0.572 100 N N -0.245 118.176 118.700 -0.464 0.000 2.331 100 N HA -0.016 4.723 4.740 -0.002 0.000 0.180 100 N C 2.116 177.285 175.510 -0.568 0.000 1.019 100 N CA 0.502 53.217 53.050 -0.560 0.000 0.881 100 N CB -0.113 38.031 38.487 -0.572 0.000 0.972 100 N HN 0.127 nan 8.380 nan 0.000 0.435 101 R N -0.292 119.976 120.500 -0.387 0.000 2.276 101 R HA 0.082 4.421 4.340 -0.002 0.000 0.203 101 R C 0.005 176.217 176.300 -0.146 0.000 1.017 101 R CA 0.493 56.446 56.100 -0.245 0.000 1.010 101 R CB -0.296 29.911 30.300 -0.154 0.000 0.900 101 R HN 0.303 nan 8.270 nan 0.000 0.469 102 H N -3.467 115.553 119.070 -0.084 0.000 3.211 102 H HA -0.194 4.360 4.556 -0.002 0.000 0.240 102 H C 0.115 175.423 175.328 -0.033 0.000 1.148 102 H CA 0.726 56.739 56.048 -0.057 0.000 1.160 102 H CB -2.124 27.611 29.762 -0.044 0.000 1.232 102 H HN 0.381 nan 8.280 nan 0.000 0.321 103 A N 0.590 123.432 122.820 0.036 0.000 2.366 103 A HA 0.672 4.991 4.320 -0.002 0.000 0.250 103 A C 0.939 178.539 177.584 0.026 0.000 1.099 103 A CA 0.323 52.381 52.037 0.035 0.000 0.794 103 A CB 0.424 19.416 19.000 -0.013 0.000 1.056 103 A HN 0.587 nan 8.150 nan 0.000 0.499 104 A N -0.575 122.277 122.820 0.054 0.000 2.293 104 A HA 0.673 4.992 4.320 -0.002 0.000 0.302 104 A C -0.669 176.894 177.584 -0.036 0.000 1.119 104 A CA -0.301 51.757 52.037 0.035 0.000 0.823 104 A CB 0.600 19.703 19.000 0.172 0.000 1.097 104 A HN 1.432 nan 8.150 nan 0.000 0.491 105 L N 0.754 121.871 121.223 -0.176 0.000 2.482 105 L HA 0.663 5.002 4.340 -0.002 0.000 0.263 105 L C -1.822 174.867 176.870 -0.303 0.000 0.957 105 L CA -0.091 54.671 54.840 -0.131 0.000 0.836 105 L CB 1.752 43.714 42.059 -0.162 0.000 1.324 105 L HN 0.698 nan 8.230 nan 0.000 0.406 106 Y N 2.741 122.983 120.300 -0.097 0.000 2.477 106 Y HA 0.524 5.072 4.550 -0.003 0.000 0.347 106 Y C -0.856 175.043 175.900 -0.002 0.000 0.981 106 Y CA -0.655 57.386 58.100 -0.098 0.000 1.033 106 Y CB 1.729 40.135 38.460 -0.090 0.000 1.245 106 Y HN 0.380 nan 8.280 nan 0.000 0.455 107 Y N 1.446 121.872 120.300 0.209 0.000 2.610 107 Y HA 0.262 4.811 4.550 -0.002 0.000 0.332 107 Y C 1.021 176.869 175.900 -0.086 0.000 1.201 107 Y CA 0.202 58.300 58.100 -0.004 0.000 1.465 107 Y CB 0.148 38.593 38.460 -0.025 0.000 1.283 107 Y HN 0.722 nan 8.280 nan 0.000 0.563 108 G N 1.104 109.844 108.800 -0.100 0.000 2.525 108 G HA2 0.414 4.373 3.960 -0.002 0.000 0.287 108 G HA3 0.414 4.373 3.960 -0.002 0.000 0.287 108 G C 0.777 175.649 174.900 -0.046 0.000 1.350 108 G CA 0.108 45.164 45.100 -0.073 0.000 1.039 108 G HN 0.681 nan 8.290 nan 0.000 0.513 109 E N -1.223 118.971 120.200 -0.010 0.000 2.112 109 E HA 0.163 4.511 4.350 -0.002 0.000 0.190 109 E C 1.701 178.289 176.600 -0.021 0.000 0.979 109 E CA 1.205 57.604 56.400 -0.001 0.000 0.814 109 E CB -0.293 29.423 29.700 0.027 0.000 0.762 109 E HN 0.713 nan 8.360 nan 0.000 0.460 110 S N -1.293 114.396 115.700 -0.019 0.000 2.722 110 S HA 0.235 4.704 4.470 -0.002 0.000 0.292 110 S C 1.123 175.699 174.600 -0.040 0.000 1.135 110 S CA 0.244 58.442 58.200 -0.004 0.000 1.003 110 S CB 1.599 64.824 63.200 0.042 0.000 1.067 110 S HN 0.372 nan 8.310 nan 0.000 0.546 111 Q N -0.061 119.755 119.800 0.027 0.000 2.364 111 Q HA -0.017 4.322 4.340 -0.002 0.000 0.207 111 Q C -0.212 175.678 176.000 -0.183 0.000 0.970 111 Q CA 1.382 57.149 55.803 -0.059 0.000 0.888 111 Q CB -0.096 28.650 28.738 0.014 0.000 0.951 111 Q HN 0.804 nan 8.270 nan 0.000 0.469 112 F N 0.048 119.960 119.950 -0.064 0.000 2.764 112 F HA 0.357 4.883 4.527 -0.002 0.000 0.310 112 F C -0.032 175.764 175.800 -0.007 0.000 1.124 112 F CA -0.399 57.623 58.000 0.037 0.000 1.252 112 F CB 0.729 39.786 39.000 0.094 0.000 1.010 112 F HN -0.061 nan 8.300 nan 0.000 0.518 113 E N 0.650 120.788 120.200 -0.103 0.000 2.204 113 E HA 0.538 4.887 4.350 -0.002 0.000 0.276 113 E C -1.349 174.980 176.600 -0.452 0.000 0.974 113 E CA -0.306 56.048 56.400 -0.077 0.000 0.815 113 E CB 1.251 30.949 29.700 -0.003 0.000 1.119 113 E HN 0.036 nan 8.360 nan 0.000 0.393 114 F N 1.690 121.699 119.950 0.098 0.000 2.613 114 F HA 0.484 5.010 4.527 -0.002 0.000 0.314 114 F C -0.236 175.553 175.800 -0.017 0.000 1.075 114 F CA -0.885 57.146 58.000 0.052 0.000 0.945 114 F CB 2.065 41.084 39.000 0.032 0.000 1.310 114 F HN 0.194 nan 8.300 nan 0.000 0.467 115 K N 0.664 121.143 120.400 0.132 0.000 2.427 115 K HA 0.668 4.987 4.320 -0.002 0.000 0.252 115 K C -1.150 175.455 176.600 0.009 0.000 0.931 115 K CA -0.870 55.370 56.287 -0.078 0.000 0.793 115 K CB 2.517 34.838 32.500 -0.299 0.000 1.211 115 K HN 0.638 nan 8.250 nan 0.000 0.426 116 T N 1.844 116.363 114.554 -0.058 0.000 2.916 116 T HA 0.453 4.801 4.350 -0.002 0.000 0.305 116 T C -2.857 171.763 174.700 -0.133 0.000 1.119 116 T CA -2.223 59.845 62.100 -0.054 0.000 1.008 116 T CB 1.573 70.425 68.868 -0.027 0.000 1.129 116 T HN 0.122 nan 8.240 nan 0.000 0.480 117 P HA 0.119 nan 4.420 nan 0.000 0.264 117 P C -0.887 176.427 177.300 0.022 0.000 1.179 117 P CA -0.081 62.919 63.100 -0.166 0.000 0.763 117 P CB 0.055 31.684 31.700 -0.119 0.000 0.806 118 F N 3.340 123.271 119.950 -0.032 0.000 2.495 118 F HA 0.285 4.811 4.527 -0.003 0.000 0.365 118 F C 0.318 176.140 175.800 0.038 0.000 1.090 118 F CA 0.236 58.241 58.000 0.009 0.000 1.235 118 F CB 0.374 39.388 39.000 0.023 0.000 1.119 118 F HN 0.266 nan 8.300 nan 0.000 0.562 119 E N 4.003 123.761 120.200 -0.736 0.000 2.340 119 E HA 0.226 4.575 4.350 -0.002 0.000 0.273 119 E C 0.172 176.173 176.600 -0.998 0.000 0.891 119 E CA -0.677 55.311 56.400 -0.687 0.000 0.757 119 E CB 1.821 31.381 29.700 -0.234 0.000 1.231 119 E HN 0.641 nan 8.360 nan 0.000 0.439 120 K N 2.046 122.047 120.400 -0.666 0.000 2.148 120 K HA -0.014 4.305 4.320 -0.002 0.000 0.204 120 K C -1.171 175.292 176.600 -0.229 0.000 1.050 120 K CA 0.943 56.991 56.287 -0.399 0.000 0.942 120 K CB -0.630 31.831 32.500 -0.064 0.000 0.724 120 K HN 0.270 nan 8.250 nan 0.000 0.446 121 P HA -0.109 nan 4.420 nan 0.000 0.216 121 P C 1.137 178.359 177.300 -0.130 0.000 1.153 121 P CA 1.401 64.432 63.100 -0.116 0.000 0.848 121 P CB -0.170 31.478 31.700 -0.087 0.000 0.787 122 T N 0.716 115.168 114.554 -0.171 0.000 2.720 122 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 122 T C 1.851 176.469 174.700 -0.138 0.000 1.037 122 T CA 1.112 63.123 62.100 -0.148 0.000 1.144 122 T CB -0.910 67.864 68.868 -0.158 0.000 0.864 122 T HN -0.018 nan 8.240 nan 0.000 0.444 123 L N 1.444 122.546 121.223 -0.202 0.000 1.989 123 L HA -0.029 4.310 4.340 -0.002 0.000 0.211 123 L C 2.682 179.517 176.870 -0.060 0.000 1.071 123 L CA 2.127 56.895 54.840 -0.121 0.000 0.749 123 L CB -1.156 40.820 42.059 -0.137 0.000 0.890 123 L HN 0.238 nan 8.230 nan 0.000 0.431 124 A N -0.481 122.299 122.820 -0.067 0.000 1.884 124 A HA -0.294 4.024 4.320 -0.002 0.000 0.219 124 A C 2.280 179.846 177.584 -0.031 0.000 1.197 124 A CA 2.351 54.366 52.037 -0.036 0.000 0.637 124 A CB -1.349 17.629 19.000 -0.037 0.000 0.827 124 A HN 0.563 nan 8.150 nan 0.000 0.450 125 L N -0.369 120.827 121.223 -0.046 0.000 1.991 125 L HA -0.225 4.114 4.340 -0.002 0.000 0.221 125 L C 2.327 179.182 176.870 -0.025 0.000 1.079 125 L CA 2.395 57.211 54.840 -0.040 0.000 0.778 125 L CB -0.693 41.332 42.059 -0.057 0.000 0.893 125 L HN 0.400 nan 8.230 nan 0.000 0.437 126 L N -0.821 120.387 121.223 -0.025 0.000 2.127 126 L HA -0.231 4.108 4.340 -0.002 0.000 0.211 126 L C 2.498 179.373 176.870 0.008 0.000 1.089 126 L CA 1.479 56.316 54.840 -0.005 0.000 0.757 126 L CB -0.388 41.673 42.059 0.004 0.000 0.899 126 L HN 0.393 nan 8.230 nan 0.000 0.434 127 E N -0.550 119.653 120.200 0.006 0.000 2.076 127 E HA -0.167 4.181 4.350 -0.002 0.000 0.190 127 E C 2.125 178.730 176.600 0.008 0.000 0.979 127 E CA 0.543 56.951 56.400 0.013 0.000 0.807 127 E CB 0.047 29.756 29.700 0.015 0.000 0.761 127 E HN 0.181 nan 8.360 nan 0.000 0.454 128 K N 0.461 120.862 120.400 0.002 0.000 2.089 128 K HA -0.188 4.131 4.320 -0.002 0.000 0.210 128 K C 1.474 178.076 176.600 0.004 0.000 1.048 128 K CA 1.439 57.726 56.287 0.001 0.000 0.926 128 K CB -0.159 32.337 32.500 -0.006 0.000 0.714 128 K HN 0.165 nan 8.250 nan 0.000 0.448 129 L N -1.076 120.150 121.223 0.005 0.000 2.611 129 L HA 0.293 4.632 4.340 -0.002 0.000 0.229 129 L C 0.888 177.767 176.870 0.016 0.000 1.137 129 L CA 0.214 55.060 54.840 0.011 0.000 0.901 129 L CB -0.099 41.967 42.059 0.011 0.000 1.098 129 L HN 0.173 nan 8.230 nan 0.000 0.456 130 G N 1.099 109.909 108.800 0.016 0.000 2.366 130 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.299 130 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.299 130 G C 0.090 175.006 174.900 0.027 0.000 1.020 130 G CA 0.338 45.450 45.100 0.020 0.000 1.026 130 G HN 0.194 nan 8.290 nan 0.000 0.512 131 V N 0.024 119.958 119.914 0.032 0.000 2.785 131 V HA 0.416 4.534 4.120 -0.002 0.000 0.300 131 V C 0.827 176.952 176.094 0.051 0.000 1.062 131 V CA -0.520 61.808 62.300 0.046 0.000 1.029 131 V CB 1.931 33.787 31.823 0.055 0.000 1.024 131 V HN 0.581 nan 8.190 nan 0.000 0.477 132 Q N 3.701 123.536 119.800 0.058 0.000 2.294 132 Q HA 0.372 4.711 4.340 -0.002 0.000 0.257 132 Q C -0.749 175.297 176.000 0.078 0.000 0.955 132 Q CA -0.296 55.541 55.803 0.058 0.000 0.936 132 Q CB 0.843 29.609 28.738 0.046 0.000 1.188 132 Q HN 1.027 nan 8.270 nan 0.000 0.420 133 N N 2.175 120.921 118.700 0.076 0.000 2.484 133 N HA 0.548 5.287 4.740 -0.002 0.000 0.269 133 N C -1.726 173.839 175.510 0.092 0.000 1.237 133 N CA -0.909 52.201 53.050 0.099 0.000 0.838 133 N CB 1.828 40.374 38.487 0.098 0.000 1.593 133 N HN 0.470 nan 8.380 nan 0.000 0.485 134 R N 0.380 120.947 120.500 0.113 0.000 2.771 134 R HA 0.599 4.938 4.340 -0.002 0.000 0.274 134 R C -1.434 174.947 176.300 0.136 0.000 0.987 134 R CA -1.077 55.075 56.100 0.088 0.000 0.908 134 R CB 2.402 32.716 30.300 0.023 0.000 1.213 134 R HN 0.423 nan 8.270 nan 0.000 0.468 135 V N 4.660 124.643 119.914 0.115 0.000 2.364 135 V HA 0.398 4.517 4.120 -0.002 0.000 0.272 135 V C -0.261 175.870 176.094 0.060 0.000 1.036 135 V CA -0.408 61.970 62.300 0.129 0.000 0.880 135 V CB 0.882 32.764 31.823 0.098 0.000 0.991 135 V HN 0.479 nan 8.190 nan 0.000 0.460 136 L N 3.323 124.608 121.223 0.103 0.000 2.381 136 L HA 0.535 4.874 4.340 -0.002 0.000 0.268 136 L C 0.290 177.193 176.870 0.056 0.000 0.997 136 L CA -0.512 54.347 54.840 0.032 0.000 0.818 136 L CB 2.244 44.267 42.059 -0.061 0.000 1.310 136 L HN 0.578 nan 8.230 nan 0.000 0.416 137 S N 1.571 117.277 115.700 0.010 0.000 2.488 137 S HA 0.468 4.937 4.470 -0.002 0.000 0.278 137 S C -0.262 174.355 174.600 0.027 0.000 1.259 137 S CA -0.005 58.201 58.200 0.010 0.000 1.061 137 S CB 0.218 63.413 63.200 -0.009 0.000 0.910 137 S HN 0.736 nan 8.310 nan 0.000 0.491 138 S N 4.042 119.761 115.700 0.031 0.000 2.636 138 S HA 0.493 4.962 4.470 -0.002 0.000 0.268 138 S C -1.659 172.927 174.600 -0.023 0.000 1.159 138 S CA -1.002 57.220 58.200 0.036 0.000 0.815 138 S CB 0.992 64.289 63.200 0.162 0.000 1.130 138 S HN 0.760 nan 8.310 nan 0.000 0.471 139 K N 0.967 121.343 120.400 -0.040 0.000 2.130 139 K HA 0.655 4.973 4.320 -0.002 0.000 0.268 139 K C -1.288 175.211 176.600 -0.168 0.000 0.983 139 K CA -0.649 55.592 56.287 -0.077 0.000 0.893 139 K CB 0.938 33.410 32.500 -0.048 0.000 1.066 139 K HN 0.611 nan 8.250 nan 0.000 0.450 140 L N 3.686 124.767 121.223 -0.237 0.000 2.324 140 L HA 0.228 4.567 4.340 -0.002 0.000 0.274 140 L C -0.628 176.095 176.870 -0.245 0.000 1.012 140 L CA -0.878 53.670 54.840 -0.487 0.000 0.859 140 L CB 1.315 42.810 42.059 -0.939 0.000 1.224 140 L HN 0.625 nan 8.230 nan 0.000 0.429 141 D N 0.949 121.295 120.400 -0.089 0.000 2.383 141 D HA 0.059 4.698 4.640 -0.002 0.000 0.252 141 D C 1.150 177.596 176.300 0.243 0.000 1.166 141 D CA 0.280 54.323 54.000 0.073 0.000 0.879 141 D CB 1.479 42.324 40.800 0.075 0.000 1.164 141 D HN 0.374 nan 8.370 nan 0.000 0.462 142 S N 3.181 119.023 115.700 0.237 0.000 2.402 142 S HA -0.252 4.217 4.470 -0.002 0.000 0.233 142 S C 1.621 176.352 174.600 0.218 0.000 1.030 142 S CA 1.286 59.655 58.200 0.281 0.000 1.003 142 S CB -0.183 63.126 63.200 0.181 0.000 0.813 142 S HN 0.690 nan 8.310 nan 0.000 0.477 143 K N 0.805 121.307 120.400 0.171 0.000 2.504 143 K HA 0.068 4.387 4.320 -0.002 0.000 0.195 143 K C 0.994 177.702 176.600 0.179 0.000 1.036 143 K CA 0.949 57.320 56.287 0.140 0.000 0.984 143 K CB 0.068 32.627 32.500 0.099 0.000 0.788 143 K HN 0.024 nan 8.250 nan 0.000 0.488 144 E N 1.178 121.531 120.200 0.255 0.000 2.474 144 E HA 0.109 4.458 4.350 -0.002 0.000 0.195 144 E C -0.246 176.481 176.600 0.211 0.000 1.039 144 E CA -0.021 56.577 56.400 0.330 0.000 0.881 144 E CB 0.294 30.221 29.700 0.378 0.000 0.970 144 E HN 0.242 nan 8.360 nan 0.000 0.486 145 R N 0.515 121.015 120.500 -0.000 0.000 2.539 145 R HA 0.216 4.555 4.340 -0.002 0.000 0.275 145 R C -0.376 175.738 176.300 -0.311 0.000 1.077 145 R CA -0.232 55.579 56.100 -0.481 0.000 1.097 145 R CB 0.411 30.436 30.300 -0.458 0.000 1.018 145 R HN -0.006 nan 8.270 nan 0.000 0.483 146 L N 5.400 126.359 121.223 -0.441 0.000 2.281 146 L HA 0.143 4.482 4.340 -0.002 0.000 0.285 146 L C 1.794 178.558 176.870 -0.177 0.000 1.074 146 L CA -0.424 54.236 54.840 -0.299 0.000 0.817 146 L CB 1.214 43.060 42.059 -0.355 0.000 1.168 146 L HN 1.020 nan 8.230 nan 0.000 0.434 147 T N 1.321 115.826 114.554 -0.083 0.000 2.469 147 T HA -0.126 4.223 4.350 -0.002 0.000 0.254 147 T C 1.167 175.842 174.700 -0.040 0.000 1.214 147 T CA 1.148 63.223 62.100 -0.043 0.000 1.202 147 T CB -0.713 68.151 68.868 -0.005 0.000 0.864 147 T HN 1.051 nan 8.240 nan 0.000 0.408 148 V N 0.000 119.897 119.914 -0.028 0.000 2.409 148 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 148 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 148 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556