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 3ew5_1_C DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVLN AVGPRNGDSR DATA SEQUENCE VEGKLCNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQCL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.394 176.300 0.156 0.000 2.045 34 D CA 0.000 54.114 54.000 0.190 0.000 0.868 34 D CB 0.000 40.939 40.800 0.232 0.000 0.688 35 L N 0.661 122.000 121.223 0.193 0.000 2.354 35 L HA 0.407 4.748 4.340 0.000 0.000 0.212 35 L C 0.581 177.371 176.870 -0.133 0.000 1.091 35 L CA 0.676 55.539 54.840 0.040 0.000 0.828 35 L CB 0.086 42.188 42.059 0.071 0.000 0.973 35 L HN 0.352 nan 8.230 nan 0.000 0.461 36 I N 0.894 121.248 120.570 -0.360 0.000 2.378 36 I HA 0.283 4.454 4.170 0.000 0.000 0.291 36 I C -0.833 175.282 176.117 -0.002 0.000 0.992 36 I CA -0.427 60.649 61.300 -0.373 0.000 1.154 36 I CB 1.559 39.010 38.000 -0.915 0.000 1.315 36 I HN -0.083 nan 8.210 nan 0.000 0.448 37 L N 7.657 128.921 121.223 0.068 0.000 2.325 37 L HA 0.542 4.882 4.340 0.000 0.000 0.278 37 L C -2.147 174.768 176.870 0.075 0.000 1.023 37 L CA -1.936 52.966 54.840 0.104 0.000 0.811 37 L CB 1.314 43.397 42.059 0.039 0.000 1.249 37 L HN 0.333 nan 8.230 nan 0.000 0.431 38 P HA -0.002 nan 4.420 nan 0.000 0.271 38 P C 0.250 177.447 177.300 -0.171 0.000 1.218 38 P CA -0.197 62.604 63.100 -0.499 0.000 0.780 38 P CB 0.440 31.640 31.700 -0.833 0.000 0.901 39 F N 0.474 120.371 119.950 -0.089 0.000 2.661 39 F HA 0.274 4.801 4.527 0.000 0.000 0.298 39 F C 0.087 175.906 175.800 0.031 0.000 1.137 39 F CA -0.192 57.799 58.000 -0.015 0.000 1.454 39 F CB -0.337 38.675 39.000 0.020 0.000 1.103 39 F HN 0.167 nan 8.300 nan 0.000 0.577 40 Y N 0.981 120.772 120.300 -0.848 0.000 2.521 40 Y HA 0.453 5.003 4.550 0.000 0.000 0.332 40 Y C -1.259 174.388 175.900 -0.421 0.000 1.121 40 Y CA -1.761 55.941 58.100 -0.662 0.000 1.037 40 Y CB 1.312 39.196 38.460 -0.960 0.000 1.330 40 Y HN -0.074 nan 8.280 nan 0.000 0.452 41 K N 3.827 123.952 120.400 -0.458 0.000 2.507 41 K HA 0.862 5.182 4.320 0.000 0.000 0.252 41 K C -1.807 174.694 176.600 -0.165 0.000 0.943 41 K CA -0.614 55.560 56.287 -0.187 0.000 0.808 41 K CB 1.541 33.910 32.500 -0.219 0.000 1.142 41 K HN 0.637 nan 8.250 nan 0.000 0.426 42 A N 4.010 126.890 122.820 0.100 0.000 2.508 42 A HA 0.659 4.979 4.320 0.000 0.000 0.336 42 A C 0.605 178.256 177.584 0.111 0.000 1.360 42 A CA 0.137 52.260 52.037 0.142 0.000 0.841 42 A CB -0.081 19.116 19.000 0.328 0.000 1.136 42 A HN 1.106 nan 8.150 nan 0.000 0.489 43 G N 2.162 110.986 108.800 0.040 0.000 2.536 43 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 43 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 43 G C 0.714 175.621 174.900 0.011 0.000 1.152 43 G CA 0.362 45.480 45.100 0.031 0.000 0.970 43 G HN 0.636 nan 8.290 nan 0.000 0.549 44 K N 0.319 120.728 120.400 0.015 0.000 2.417 44 K HA 0.358 4.678 4.320 0.000 0.000 0.196 44 K C 0.589 177.178 176.600 -0.018 0.000 1.023 44 K CA 0.293 56.581 56.287 0.000 0.000 1.122 44 K CB 0.815 33.317 32.500 0.004 0.000 0.850 44 K HN 0.328 nan 8.250 nan 0.000 0.521 45 V N 2.397 122.298 119.914 -0.022 0.000 2.333 45 V HA 0.130 4.250 4.120 0.000 0.000 0.274 45 V C -0.033 175.956 176.094 -0.175 0.000 1.028 45 V CA -0.433 61.800 62.300 -0.111 0.000 0.851 45 V CB 1.185 32.947 31.823 -0.102 0.000 1.000 45 V HN 0.070 nan 8.190 nan 0.000 0.456 46 S N 5.427 121.003 115.700 -0.207 0.000 2.508 46 S HA 0.713 5.183 4.470 0.000 0.000 0.284 46 S C -0.645 173.686 174.600 -0.449 0.000 1.192 46 S CA -0.335 57.717 58.200 -0.247 0.000 1.070 46 S CB 0.908 64.024 63.200 -0.139 0.000 1.004 46 S HN 0.437 nan 8.310 nan 0.000 0.493 47 F N 1.953 121.652 119.950 -0.419 0.000 2.436 47 F HA 0.528 5.055 4.527 0.000 0.000 0.340 47 F C -0.500 175.041 175.800 -0.431 0.000 1.113 47 F CA -0.673 57.112 58.000 -0.358 0.000 1.022 47 F CB 1.039 39.685 39.000 -0.590 0.000 1.128 47 F HN 0.479 nan 8.300 nan 0.000 0.466 48 Y N 1.528 122.041 120.300 0.355 0.000 2.406 48 Y HA 0.358 4.909 4.550 0.000 0.000 0.340 48 Y C -0.327 175.808 175.900 0.391 0.000 0.975 48 Y CA -0.962 57.376 58.100 0.397 0.000 1.056 48 Y CB 2.040 40.667 38.460 0.278 0.000 1.210 48 Y HN 0.457 nan 8.280 nan 0.000 0.448 49 Q N 3.106 123.184 119.800 0.464 0.000 2.907 49 Q HA 0.507 4.847 4.340 0.000 0.000 0.262 49 Q C -0.729 175.357 176.000 0.143 0.000 0.997 49 Q CA -0.264 55.636 55.803 0.162 0.000 0.797 49 Q CB 0.562 29.244 28.738 -0.094 0.000 1.228 49 Q HN 1.022 nan 8.270 nan 0.000 0.466 50 G N 1.333 110.271 108.800 0.230 0.000 3.122 50 G HA2 0.461 4.421 3.960 0.000 0.000 0.180 50 G HA3 0.461 4.421 3.960 0.000 0.000 0.180 50 G C -0.885 174.182 174.900 0.278 0.000 1.279 50 G CA -0.453 44.754 45.100 0.178 0.000 0.987 50 G HN 0.611 nan 8.290 nan 0.000 0.589 51 D N -1.092 119.446 120.400 0.229 0.000 2.340 51 D HA 0.333 4.973 4.640 0.000 0.000 0.243 51 D C 1.497 177.887 176.300 0.151 0.000 0.988 51 D CA -0.887 53.283 54.000 0.282 0.000 0.959 51 D CB 1.398 42.308 40.800 0.183 0.000 1.226 51 D HN 0.194 nan 8.370 nan 0.000 0.509 52 L N 0.151 121.390 121.223 0.027 0.000 1.963 52 L HA -0.271 4.069 4.340 0.000 0.000 0.220 52 L C 1.385 178.107 176.870 -0.247 0.000 1.076 52 L CA 2.200 56.846 54.840 -0.324 0.000 0.772 52 L CB -0.464 41.336 42.059 -0.432 0.000 0.892 52 L HN 0.489 nan 8.230 nan 0.000 0.435 53 D N -0.629 119.723 120.400 -0.081 0.000 2.177 53 D HA -0.224 4.416 4.640 0.000 0.000 0.189 53 D C 2.117 178.436 176.300 0.032 0.000 1.002 53 D CA 1.577 55.613 54.000 0.060 0.000 0.845 53 D CB -0.591 40.302 40.800 0.155 0.000 0.960 53 D HN 0.091 nan 8.370 nan 0.000 0.447 54 V N 0.477 120.416 119.914 0.041 0.000 2.252 54 V HA -0.269 3.851 4.120 0.000 0.000 0.249 54 V C 2.585 178.707 176.094 0.048 0.000 1.056 54 V CA 1.524 63.855 62.300 0.051 0.000 1.022 54 V CB -0.588 31.262 31.823 0.045 0.000 0.641 54 V HN 0.246 nan 8.190 nan 0.000 0.445 55 L N -1.153 120.073 121.223 0.006 0.000 2.017 55 L HA -0.210 4.131 4.340 0.000 0.000 0.208 55 L C 2.381 179.222 176.870 -0.049 0.000 1.073 55 L CA 1.651 56.485 54.840 -0.010 0.000 0.745 55 L CB -0.498 41.550 42.059 -0.017 0.000 0.894 55 L HN 0.265 nan 8.230 nan 0.000 0.432 56 I N 0.104 120.579 120.570 -0.157 0.000 2.127 56 I HA -0.340 3.831 4.170 0.000 0.000 0.241 56 I C 2.479 178.568 176.117 -0.048 0.000 1.075 56 I CA 1.413 62.603 61.300 -0.183 0.000 1.334 56 I CB -0.599 37.176 38.000 -0.374 0.000 1.040 56 I HN 0.340 nan 8.210 nan 0.000 0.405 57 N N 0.343 119.055 118.700 0.020 0.000 2.205 57 N HA -0.261 4.480 4.740 0.000 0.000 0.186 57 N C 1.927 177.479 175.510 0.071 0.000 1.015 57 N CA 1.638 54.728 53.050 0.066 0.000 0.862 57 N CB -0.115 38.431 38.487 0.097 0.000 0.986 57 N HN 0.389 nan 8.380 nan 0.000 0.429 58 F N 0.914 120.830 119.950 -0.057 0.000 2.220 58 F HA 0.179 4.706 4.527 0.000 0.000 0.290 58 F C 2.202 177.952 175.800 -0.084 0.000 1.080 58 F CA 0.470 58.434 58.000 -0.060 0.000 1.318 58 F CB -0.412 38.550 39.000 -0.064 0.000 1.063 58 F HN -0.083 nan 8.300 nan 0.000 0.498 59 L N 0.303 121.438 121.223 -0.147 0.000 2.093 59 L HA -0.137 4.203 4.340 0.000 0.000 0.208 59 L C 0.423 177.155 176.870 -0.231 0.000 1.085 59 L CA 1.419 56.094 54.840 -0.274 0.000 0.755 59 L CB -0.764 41.190 42.059 -0.175 0.000 0.904 59 L HN 0.184 nan 8.230 nan 0.000 0.435 60 E N -0.662 119.449 120.200 -0.148 0.000 2.257 60 E HA -0.158 4.192 4.350 0.000 0.000 0.217 60 E C -2.189 174.365 176.600 -0.076 0.000 1.248 60 E CA -0.324 56.017 56.400 -0.098 0.000 0.691 60 E CB -1.237 28.394 29.700 -0.115 0.000 1.185 60 E HN 0.362 nan 8.360 nan 0.000 0.377 61 P HA 0.096 nan 4.420 nan 0.000 0.277 61 P C 0.023 177.307 177.300 -0.026 0.000 1.240 61 P CA -0.186 62.881 63.100 -0.056 0.000 0.798 61 P CB 0.871 32.526 31.700 -0.074 0.000 0.979 62 D N -0.108 120.279 120.400 -0.021 0.000 2.277 62 D HA 0.054 4.694 4.640 0.000 0.000 0.209 62 D C 0.438 176.729 176.300 -0.016 0.000 0.970 62 D CA 1.006 55.000 54.000 -0.009 0.000 0.874 62 D CB 0.412 41.203 40.800 -0.015 0.000 0.982 62 D HN 0.115 nan 8.370 nan 0.000 0.504 63 V N 1.451 121.348 119.914 -0.028 0.000 2.680 63 V HA 0.418 4.538 4.120 0.000 0.000 0.309 63 V C -0.738 175.324 176.094 -0.054 0.000 1.052 63 V CA -0.994 61.285 62.300 -0.036 0.000 0.908 63 V CB 2.680 34.483 31.823 -0.035 0.000 1.001 63 V HN -0.041 nan 8.190 nan 0.000 0.431 64 L N 5.114 126.295 121.223 -0.069 0.000 2.404 64 L HA 0.710 5.050 4.340 0.000 0.000 0.272 64 L C -0.715 176.087 176.870 -0.113 0.000 0.980 64 L CA -0.088 54.691 54.840 -0.101 0.000 0.836 64 L CB 1.851 43.837 42.059 -0.122 0.000 1.238 64 L HN 0.418 nan 8.230 nan 0.000 0.408 65 V N 4.288 124.141 119.914 -0.102 0.000 2.546 65 V HA 0.430 4.550 4.120 0.000 0.000 0.284 65 V C -0.002 176.015 176.094 -0.129 0.000 1.050 65 V CA -0.425 61.811 62.300 -0.107 0.000 0.981 65 V CB 1.324 33.105 31.823 -0.069 0.000 0.990 65 V HN 0.875 nan 8.190 nan 0.000 0.474 66 N N 3.298 121.901 118.700 -0.161 0.000 2.392 66 N HA 0.499 5.239 4.740 0.000 0.000 0.283 66 N C -0.270 175.160 175.510 -0.133 0.000 1.003 66 N CA -0.423 52.523 53.050 -0.173 0.000 0.892 66 N CB 1.759 40.094 38.487 -0.253 0.000 1.193 66 N HN 0.813 nan 8.380 nan 0.000 0.487 67 A N 2.802 125.556 122.820 -0.110 0.000 2.671 67 A HA 0.608 4.928 4.320 0.000 0.000 0.306 67 A C 0.352 177.885 177.584 -0.085 0.000 1.473 67 A CA -0.349 51.633 52.037 -0.093 0.000 1.155 67 A CB -1.040 17.903 19.000 -0.096 0.000 1.123 67 A HN 0.791 nan 8.150 nan 0.000 0.545 68 A N 3.101 125.898 122.820 -0.039 0.000 2.248 68 A HA 0.687 5.007 4.320 0.000 0.000 0.316 68 A C 0.304 177.911 177.584 0.038 0.000 1.101 68 A CA -0.508 51.542 52.037 0.022 0.000 0.875 68 A CB 0.375 19.413 19.000 0.064 0.000 1.207 68 A HN 0.947 nan 8.150 nan 0.000 0.504 69 N N -1.201 117.528 118.700 0.048 0.000 2.485 69 N HA 0.475 5.215 4.740 0.000 0.000 0.280 69 N C 0.875 176.448 175.510 0.105 0.000 1.205 69 N CA -0.071 53.082 53.050 0.171 0.000 0.959 69 N CB 0.791 39.360 38.487 0.136 0.000 1.206 69 N HN 0.488 nan 8.380 nan 0.000 0.545 70 G N -0.877 107.994 108.800 0.119 0.000 2.470 70 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 70 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 70 G C 0.437 175.370 174.900 0.055 0.000 1.121 70 G CA 0.531 45.675 45.100 0.072 0.000 0.766 70 G HN 0.644 nan 8.290 nan 0.000 0.553 71 D N 0.239 120.660 120.400 0.035 0.000 2.349 71 D HA 0.076 4.716 4.640 0.000 0.000 0.224 71 D C 1.586 177.863 176.300 -0.038 0.000 1.029 71 D CA -0.128 53.879 54.000 0.011 0.000 0.879 71 D CB -0.139 40.662 40.800 0.000 0.000 0.906 71 D HN 0.268 nan 8.370 nan 0.000 0.528 72 L N 0.206 121.383 121.223 -0.076 0.000 3.781 72 L HA -0.273 4.067 4.340 0.000 0.000 0.426 72 L C -0.175 176.326 176.870 -0.615 0.000 1.197 72 L CA 0.330 55.015 54.840 -0.257 0.000 0.907 72 L CB -1.178 40.861 42.059 -0.034 0.000 1.812 72 L HN 0.025 nan 8.230 nan 0.000 0.956 73 R N 0.732 120.985 120.500 -0.412 0.000 2.235 73 R HA 0.225 4.565 4.340 0.000 0.000 0.338 73 R C 0.447 176.540 176.300 -0.345 0.000 1.087 73 R CA -0.314 55.583 56.100 -0.340 0.000 0.948 73 R CB 0.189 30.409 30.300 -0.134 0.000 1.099 73 R HN 0.152 nan 8.270 nan 0.000 0.483 74 H N 2.422 121.490 119.070 -0.003 0.000 2.983 74 H HA 0.036 4.592 4.556 0.000 0.000 0.222 74 H C 1.294 176.612 175.328 -0.016 0.000 1.828 74 H CA -0.188 55.847 56.048 -0.022 0.000 1.309 74 H CB 0.038 29.790 29.762 -0.017 0.000 1.644 74 H HN 0.164 nan 8.280 nan 0.000 0.561 75 V N 0.155 120.086 119.914 0.028 0.000 2.871 75 V HA 0.095 4.215 4.120 0.000 0.000 0.256 75 V C 1.401 177.510 176.094 0.025 0.000 1.082 75 V CA 1.474 63.784 62.300 0.017 0.000 1.105 75 V CB 0.287 32.104 31.823 -0.010 0.000 0.713 75 V HN 0.788 nan 8.190 nan 0.000 0.473 76 G N -3.141 105.670 108.800 0.018 0.000 2.554 76 G HA2 0.545 4.505 3.960 0.000 0.000 0.306 76 G HA3 0.545 4.505 3.960 0.000 0.000 0.306 76 G C 0.115 175.019 174.900 0.007 0.000 1.320 76 G CA 0.131 45.245 45.100 0.023 0.000 0.800 76 G HN 0.825 nan 8.290 nan 0.000 0.481 77 G N -1.450 107.376 108.800 0.043 0.000 2.581 77 G HA2 -0.095 3.865 3.960 0.000 0.000 0.291 77 G HA3 -0.095 3.865 3.960 0.000 0.000 0.291 77 G C 1.275 176.088 174.900 -0.145 0.000 1.277 77 G CA 1.142 46.258 45.100 0.026 0.000 0.959 77 G HN 1.577 nan 8.290 nan 0.000 0.554 78 V N 1.252 120.926 119.914 -0.400 0.000 2.594 78 V HA -0.009 4.111 4.120 0.000 0.000 0.253 78 V C 3.276 179.242 176.094 -0.214 0.000 1.069 78 V CA 3.052 65.065 62.300 -0.479 0.000 1.082 78 V CB -1.097 30.455 31.823 -0.452 0.000 0.680 78 V HN 1.306 nan 8.190 nan 0.000 0.469 79 A N -0.046 122.691 122.820 -0.138 0.000 1.898 79 A HA -0.226 4.094 4.320 0.000 0.000 0.216 79 A C 2.434 179.996 177.584 -0.037 0.000 1.181 79 A CA 1.803 53.792 52.037 -0.080 0.000 0.620 79 A CB -0.541 18.474 19.000 0.025 0.000 0.819 79 A HN 0.438 nan 8.150 nan 0.000 0.442 80 R N -0.303 120.199 120.500 0.003 0.000 2.091 80 R HA -0.149 4.191 4.340 0.000 0.000 0.238 80 R C 2.320 178.636 176.300 0.027 0.000 1.136 80 R CA 1.508 57.631 56.100 0.039 0.000 0.959 80 R CB -0.441 29.892 30.300 0.055 0.000 0.856 80 R HN 0.455 nan 8.270 nan 0.000 0.437 81 A N 1.136 123.959 122.820 0.006 0.000 1.908 81 A HA -0.149 4.172 4.320 0.000 0.000 0.218 81 A C 2.172 179.759 177.584 0.005 0.000 1.181 81 A CA 1.393 53.446 52.037 0.028 0.000 0.627 81 A CB -0.452 18.564 19.000 0.028 0.000 0.818 81 A HN 0.348 nan 8.150 nan 0.000 0.445 82 I N -0.707 119.824 120.570 -0.065 0.000 2.286 82 I HA -0.187 3.983 4.170 0.000 0.000 0.245 82 I C 2.290 178.415 176.117 0.013 0.000 1.104 82 I CA 1.662 62.924 61.300 -0.064 0.000 1.397 82 I CB -0.495 37.408 38.000 -0.161 0.000 1.072 82 I HN 0.328 nan 8.210 nan 0.000 0.417 83 D N 1.104 121.487 120.400 -0.028 0.000 2.087 83 D HA -0.167 4.473 4.640 0.000 0.000 0.192 83 D C 2.251 178.578 176.300 0.045 0.000 0.993 83 D CA 1.355 55.355 54.000 -0.001 0.000 0.828 83 D CB -0.134 40.688 40.800 0.038 0.000 0.968 83 D HN -0.005 nan 8.370 nan 0.000 0.448 84 V N 0.288 120.237 119.914 0.058 0.000 2.277 84 V HA -0.297 3.823 4.120 0.000 0.000 0.253 84 V C 2.329 178.465 176.094 0.069 0.000 1.067 84 V CA 2.112 64.449 62.300 0.061 0.000 1.047 84 V CB -0.772 31.095 31.823 0.074 0.000 0.649 84 V HN 0.293 nan 8.190 nan 0.000 0.447 85 F N 1.817 121.746 119.950 -0.035 0.000 2.147 85 F HA -0.243 4.284 4.527 0.000 0.000 0.301 85 F C 2.350 178.129 175.800 -0.035 0.000 1.084 85 F CA 2.074 60.049 58.000 -0.043 0.000 1.268 85 F CB -0.487 38.468 39.000 -0.075 0.000 1.009 85 F HN 0.336 nan 8.300 nan 0.000 0.486 86 T N -2.278 112.249 114.554 -0.044 0.000 3.235 86 T HA 0.328 4.678 4.350 0.000 0.000 0.251 86 T C 1.332 175.979 174.700 -0.089 0.000 1.060 86 T CA 0.269 62.303 62.100 -0.111 0.000 0.949 86 T CB -0.771 68.103 68.868 0.010 0.000 1.020 86 T HN 0.701 nan 8.240 nan 0.000 0.564 87 G N 0.862 109.611 108.800 -0.085 0.000 2.356 87 G HA2 0.069 4.029 3.960 0.000 0.000 0.296 87 G HA3 0.069 4.029 3.960 0.000 0.000 0.296 87 G C 1.123 176.015 174.900 -0.013 0.000 1.022 87 G CA 0.285 45.355 45.100 -0.050 0.000 0.961 87 G HN 1.797 nan 8.290 nan 0.000 0.510 88 G N -1.101 107.705 108.800 0.010 0.000 2.189 88 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 88 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 88 G C 1.216 176.142 174.900 0.044 0.000 0.975 88 G CA 1.504 46.626 45.100 0.035 0.000 0.644 88 G HN 0.903 nan 8.290 nan 0.000 0.537 89 K N -0.780 119.637 120.400 0.029 0.000 2.097 89 K HA 0.129 4.449 4.320 0.000 0.000 0.205 89 K C 2.485 179.132 176.600 0.079 0.000 1.050 89 K CA 1.300 57.610 56.287 0.039 0.000 0.938 89 K CB -0.181 32.331 32.500 0.019 0.000 0.718 89 K HN 0.351 nan 8.250 nan 0.000 0.442 90 L N 1.295 122.565 121.223 0.079 0.000 2.013 90 L HA -0.216 4.124 4.340 0.000 0.000 0.212 90 L C 1.951 178.944 176.870 0.204 0.000 1.073 90 L CA 2.000 56.907 54.840 0.111 0.000 0.753 90 L CB -0.893 41.143 42.059 -0.038 0.000 0.890 90 L HN 0.093 nan 8.230 nan 0.000 0.432 91 T N -0.247 114.427 114.554 0.199 0.000 2.833 91 T HA -0.126 4.224 4.350 0.000 0.000 0.269 91 T C 1.848 176.647 174.700 0.165 0.000 1.054 91 T CA 1.243 63.492 62.100 0.247 0.000 1.135 91 T CB -0.106 68.875 68.868 0.187 0.000 0.869 91 T HN 0.326 nan 8.240 nan 0.000 0.466 92 K N 0.983 121.451 120.400 0.114 0.000 2.057 92 K HA 0.065 4.386 4.320 0.000 0.000 0.206 92 K C 2.357 179.000 176.600 0.071 0.000 1.050 92 K CA 0.725 57.056 56.287 0.074 0.000 0.935 92 K CB -0.131 32.395 32.500 0.044 0.000 0.715 92 K HN 0.208 nan 8.250 nan 0.000 0.439 93 R N 0.770 121.322 120.500 0.086 0.000 2.189 93 R HA 0.039 4.379 4.340 0.000 0.000 0.223 93 R C 2.211 178.551 176.300 0.068 0.000 1.092 93 R CA 0.735 56.831 56.100 -0.006 0.000 0.989 93 R CB -0.359 29.914 30.300 -0.045 0.000 0.876 93 R HN 0.140 nan 8.270 nan 0.000 0.457 94 S N 0.931 116.810 115.700 0.298 0.000 2.377 94 S HA 0.006 4.476 4.470 0.000 0.000 0.223 94 S C 1.778 176.528 174.600 0.249 0.000 1.030 94 S CA 0.683 59.127 58.200 0.406 0.000 0.970 94 S CB 0.072 63.525 63.200 0.422 0.000 0.830 94 S HN 0.261 nan 8.310 nan 0.000 0.473 95 K N 1.392 121.884 120.400 0.153 0.000 2.063 95 K HA -0.172 4.148 4.320 0.000 0.000 0.208 95 K C 2.329 178.977 176.600 0.080 0.000 1.048 95 K CA 1.613 57.958 56.287 0.097 0.000 0.928 95 K CB -0.126 32.411 32.500 0.062 0.000 0.713 95 K HN 0.623 nan 8.250 nan 0.000 0.442 96 E N -0.346 119.890 120.200 0.061 0.000 2.216 96 E HA -0.211 4.139 4.350 0.000 0.000 0.192 96 E C 1.895 178.502 176.600 0.011 0.000 0.988 96 E CA 0.714 57.124 56.400 0.016 0.000 0.834 96 E CB -0.456 29.235 29.700 -0.015 0.000 0.772 96 E HN 0.398 nan 8.360 nan 0.000 0.479 97 Y N 2.042 122.304 120.300 -0.063 0.000 2.207 97 Y HA -0.093 4.457 4.550 0.000 0.000 0.287 97 Y C 1.834 177.745 175.900 0.018 0.000 1.156 97 Y CA 1.462 59.532 58.100 -0.049 0.000 1.182 97 Y CB 0.031 38.494 38.460 0.006 0.000 0.979 97 Y HN -0.031 nan 8.280 nan 0.000 0.521 98 L N 0.231 121.501 121.223 0.079 0.000 2.591 98 L HA -0.001 4.339 4.340 0.000 0.000 0.228 98 L C 1.844 178.680 176.870 -0.055 0.000 1.133 98 L CA 0.418 55.265 54.840 0.012 0.000 0.880 98 L CB -0.243 41.897 42.059 0.136 0.000 1.033 98 L HN 0.151 nan 8.230 nan 0.000 0.450 99 K N -0.148 120.209 120.400 -0.071 0.000 2.305 99 K HA -0.010 4.310 4.320 0.000 0.000 0.199 99 K C 1.779 178.320 176.600 -0.098 0.000 1.047 99 K CA 1.319 57.568 56.287 -0.063 0.000 0.976 99 K CB 0.268 32.740 32.500 -0.046 0.000 0.765 99 K HN 0.305 nan 8.250 nan 0.000 0.474 100 S N -1.480 114.120 115.700 -0.167 0.000 2.787 100 S HA 0.210 4.680 4.470 0.000 0.000 0.255 100 S C 0.240 174.696 174.600 -0.239 0.000 1.051 100 S CA -0.686 57.414 58.200 -0.167 0.000 1.124 100 S CB 0.731 63.842 63.200 -0.148 0.000 1.104 100 S HN -0.095 nan 8.310 nan 0.000 0.623 101 S N 1.146 116.613 115.700 -0.389 0.000 2.634 101 S HA 0.528 4.998 4.470 0.000 0.000 0.296 101 S C -0.868 173.563 174.600 -0.282 0.000 1.104 101 S CA -0.853 57.054 58.200 -0.489 0.000 0.920 101 S CB 1.742 64.233 63.200 -1.181 0.000 1.111 101 S HN 0.432 nan 8.310 nan 0.000 0.493 102 K N 1.378 121.710 120.400 -0.114 0.000 2.484 102 K HA 0.292 4.612 4.320 0.000 0.000 0.280 102 K C 0.302 176.980 176.600 0.129 0.000 1.013 102 K CA -0.209 56.094 56.287 0.027 0.000 1.029 102 K CB 0.188 32.730 32.500 0.071 0.000 0.902 102 K HN 0.710 nan 8.250 nan 0.000 0.481 103 A N 4.664 127.541 122.820 0.096 0.000 2.520 103 A HA 0.109 4.429 4.320 0.000 0.000 0.235 103 A C 0.046 177.711 177.584 0.134 0.000 1.065 103 A CA 0.138 52.249 52.037 0.123 0.000 0.764 103 A CB -0.049 18.992 19.000 0.069 0.000 1.002 103 A HN 0.774 nan 8.150 nan 0.000 0.502 104 I N 2.051 122.698 120.570 0.129 0.000 2.337 104 I HA 0.377 4.547 4.170 0.000 0.000 0.285 104 I C 0.760 176.905 176.117 0.046 0.000 1.041 104 I CA 0.019 61.369 61.300 0.083 0.000 1.199 104 I CB 0.909 38.943 38.000 0.056 0.000 1.370 104 I HN 0.691 nan 8.210 nan 0.000 0.470 105 A N 8.249 131.089 122.820 0.032 0.000 2.340 105 A HA 0.619 4.939 4.320 0.000 0.000 0.268 105 A C -2.406 175.175 177.584 -0.005 0.000 1.100 105 A CA -1.441 50.603 52.037 0.011 0.000 0.803 105 A CB -0.129 18.875 19.000 0.007 0.000 1.043 105 A HN 0.373 nan 8.150 nan 0.000 0.488 106 P HA 0.245 nan 4.420 nan 0.000 0.264 106 P C 0.915 178.194 177.300 -0.035 0.000 1.183 106 P CA 1.857 64.930 63.100 -0.044 0.000 0.763 106 P CB 0.558 32.200 31.700 -0.098 0.000 0.807 107 G N 1.157 109.936 108.800 -0.035 0.000 2.184 107 G HA2 -0.149 3.812 3.960 0.000 0.000 0.206 107 G HA3 -0.149 3.812 3.960 0.000 0.000 0.206 107 G C 0.002 174.886 174.900 -0.027 0.000 0.995 107 G CA -0.485 44.597 45.100 -0.030 0.000 0.651 107 G HN 0.590 nan 8.290 nan 0.000 0.511 108 N N -0.034 118.650 118.700 -0.027 0.000 2.509 108 N HA 0.796 5.536 4.740 0.000 0.000 0.280 108 N C -0.422 175.062 175.510 -0.044 0.000 1.306 108 N CA 0.158 53.194 53.050 -0.024 0.000 0.782 108 N CB 2.215 40.701 38.487 -0.002 0.000 1.493 108 N HN 0.828 nan 8.380 nan 0.000 0.498 109 A N 0.211 123.001 122.820 -0.049 0.000 2.556 109 A HA 0.747 5.067 4.320 0.000 0.000 0.294 109 A C -1.190 176.341 177.584 -0.089 0.000 1.091 109 A CA -0.529 51.455 52.037 -0.088 0.000 0.704 109 A CB 1.363 20.304 19.000 -0.098 0.000 1.300 109 A HN 0.296 nan 8.150 nan 0.000 0.406 110 V N 0.913 120.724 119.914 -0.170 0.000 2.735 110 V HA 0.536 4.657 4.120 0.000 0.000 0.310 110 V C -0.858 175.120 176.094 -0.194 0.000 1.061 110 V CA -0.591 61.618 62.300 -0.151 0.000 0.913 110 V CB 1.626 33.313 31.823 -0.226 0.000 1.005 110 V HN 0.839 nan 8.190 nan 0.000 0.428 111 L N 4.456 125.661 121.223 -0.030 0.000 2.275 111 L HA 0.598 4.938 4.340 0.000 0.000 0.288 111 L C -1.054 175.975 176.870 0.265 0.000 1.046 111 L CA 0.236 55.082 54.840 0.011 0.000 0.805 111 L CB 0.535 42.610 42.059 0.026 0.000 1.193 111 L HN 0.423 nan 8.230 nan 0.000 0.426 112 F N 3.691 123.600 119.950 -0.067 0.000 2.385 112 F HA 0.399 4.926 4.527 0.000 0.000 0.360 112 F C 0.538 176.321 175.800 -0.028 0.000 1.122 112 F CA -1.157 56.819 58.000 -0.041 0.000 1.090 112 F CB 0.709 39.681 39.000 -0.047 0.000 1.150 112 F HN 0.486 nan 8.300 nan 0.000 0.472 113 E N 3.362 123.652 120.200 0.149 0.000 2.283 113 E HA 0.130 4.480 4.350 0.000 0.000 0.278 113 E C -0.145 176.487 176.600 0.053 0.000 1.027 113 E CA -0.418 56.023 56.400 0.069 0.000 0.843 113 E CB 0.551 30.269 29.700 0.031 0.000 1.062 113 E HN 0.425 nan 8.360 nan 0.000 0.401 114 N N 1.346 120.068 118.700 0.037 0.000 2.738 114 N HA -0.168 4.572 4.740 0.000 0.000 0.249 114 N C 0.726 176.267 175.510 0.052 0.000 1.047 114 N CA 0.448 53.521 53.050 0.038 0.000 0.707 114 N CB -1.587 36.912 38.487 0.021 0.000 0.937 114 N HN 0.316 nan 8.380 nan 0.000 0.545 115 V N -0.746 119.213 119.914 0.075 0.000 2.282 115 V HA -0.176 3.944 4.120 0.000 0.000 0.249 115 V C 1.625 177.747 176.094 0.046 0.000 1.057 115 V CA 1.740 64.087 62.300 0.077 0.000 1.032 115 V CB -0.090 31.794 31.823 0.102 0.000 0.645 115 V HN 0.378 nan 8.190 nan 0.000 0.447 116 L N -0.692 120.560 121.223 0.048 0.000 2.304 116 L HA 0.496 4.836 4.340 0.000 0.000 0.268 116 L C 0.041 176.946 176.870 0.058 0.000 1.010 116 L CA -0.949 53.909 54.840 0.030 0.000 0.813 116 L CB 1.011 43.080 42.059 0.018 0.000 1.315 116 L HN -0.012 nan 8.230 nan 0.000 0.445 117 E N 0.237 120.472 120.200 0.058 0.000 2.493 117 E HA -0.067 4.284 4.350 0.000 0.000 0.255 117 E C -0.316 176.407 176.600 0.205 0.000 0.999 117 E CA 0.694 57.164 56.400 0.118 0.000 0.934 117 E CB -0.163 29.580 29.700 0.072 0.000 0.940 117 E HN 0.532 nan 8.360 nan 0.000 0.473 118 H N 0.644 119.719 119.070 0.008 0.000 3.080 118 H HA -0.213 4.343 4.556 0.000 0.000 0.254 118 H C -1.086 174.250 175.328 0.014 0.000 1.179 118 H CA 0.999 57.052 56.048 0.008 0.000 1.144 118 H CB -1.501 28.262 29.762 0.003 0.000 1.261 118 H HN 0.290 nan 8.280 nan 0.000 0.333 119 L N 0.724 122.006 121.223 0.099 0.000 2.404 119 L HA 0.609 4.950 4.340 0.000 0.000 0.272 119 L C -0.361 176.538 176.870 0.048 0.000 0.980 119 L CA -0.234 54.649 54.840 0.072 0.000 0.836 119 L CB 1.861 43.983 42.059 0.105 0.000 1.238 119 L HN 0.088 nan 8.230 nan 0.000 0.408 120 S N 3.096 118.810 115.700 0.022 0.000 2.617 120 S HA 0.799 5.270 4.470 0.000 0.000 0.283 120 S C -0.692 173.906 174.600 -0.004 0.000 1.189 120 S CA -0.577 57.636 58.200 0.021 0.000 1.036 120 S CB 1.892 65.096 63.200 0.006 0.000 1.014 120 S HN 0.415 nan 8.310 nan 0.000 0.522 121 V N 2.930 122.837 119.914 -0.013 0.000 2.487 121 V HA 0.436 4.556 4.120 0.000 0.000 0.298 121 V C -0.654 175.329 176.094 -0.185 0.000 1.028 121 V CA -0.694 61.545 62.300 -0.101 0.000 0.860 121 V CB 1.547 33.296 31.823 -0.124 0.000 0.991 121 V HN 0.749 nan 8.190 nan 0.000 0.427 122 L N 5.617 126.728 121.223 -0.187 0.000 2.262 122 L HA 0.539 4.879 4.340 0.000 0.000 0.288 122 L C 0.113 176.823 176.870 -0.267 0.000 1.035 122 L CA -0.019 54.691 54.840 -0.216 0.000 0.820 122 L CB 0.688 42.670 42.059 -0.130 0.000 1.204 122 L HN 0.554 nan 8.230 nan 0.000 0.424 123 N N 5.353 123.819 118.700 -0.391 0.000 2.415 123 N HA 0.316 5.056 4.740 0.000 0.000 0.250 123 N C -0.582 174.798 175.510 -0.216 0.000 1.127 123 N CA -0.022 52.825 53.050 -0.337 0.000 0.945 123 N CB 1.479 39.681 38.487 -0.474 0.000 1.196 123 N HN 0.681 nan 8.380 nan 0.000 0.499 124 A N 2.554 125.283 122.820 -0.153 0.000 2.288 124 A HA 0.476 4.796 4.320 0.000 0.000 0.320 124 A C -0.030 177.513 177.584 -0.068 0.000 1.217 124 A CA -0.627 51.339 52.037 -0.119 0.000 0.840 124 A CB 0.874 19.790 19.000 -0.141 0.000 1.179 124 A HN 0.352 nan 8.150 nan 0.000 0.504 125 V N 3.383 123.276 119.914 -0.036 0.000 2.328 125 V HA 0.540 4.660 4.120 0.000 0.000 0.278 125 V C 1.055 177.169 176.094 0.033 0.000 1.021 125 V CA -0.017 62.306 62.300 0.038 0.000 0.838 125 V CB 0.932 32.781 31.823 0.044 0.000 0.999 125 V HN 1.092 nan 8.190 nan 0.000 0.447 126 G N 6.379 115.243 108.800 0.108 0.000 2.580 126 G HA2 0.620 4.580 3.960 0.000 0.000 0.278 126 G HA3 0.620 4.580 3.960 0.000 0.000 0.278 126 G C -2.570 172.297 174.900 -0.055 0.000 1.212 126 G CA -1.122 44.007 45.100 0.049 0.000 0.939 126 G HN 0.547 nan 8.290 nan 0.000 0.513 127 P HA 0.302 nan 4.420 nan 0.000 0.279 127 P C -0.754 176.281 177.300 -0.441 0.000 1.276 127 P CA -0.646 62.298 63.100 -0.260 0.000 0.801 127 P CB 1.471 33.092 31.700 -0.131 0.000 1.127 128 R N 0.944 121.128 120.500 -0.527 0.000 2.604 128 R HA 0.289 4.629 4.340 0.000 0.000 0.287 128 R C 0.094 176.300 176.300 -0.157 0.000 0.970 128 R CA -0.730 55.082 56.100 -0.480 0.000 0.946 128 R CB 0.503 30.463 30.300 -0.566 0.000 1.127 128 R HN 0.355 nan 8.270 nan 0.000 0.473 129 N N 1.528 120.206 118.700 -0.036 0.000 2.411 129 N HA 0.069 4.809 4.740 0.000 0.000 0.261 129 N C 0.608 176.104 175.510 -0.024 0.000 1.248 129 N CA 2.032 55.077 53.050 -0.008 0.000 0.885 129 N CB 0.738 39.242 38.487 0.029 0.000 1.062 129 N HN 0.809 nan 8.380 nan 0.000 0.471 130 G N 2.153 110.938 108.800 -0.025 0.000 2.213 130 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 130 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 130 G C 0.047 174.924 174.900 -0.039 0.000 0.992 130 G CA 0.094 45.179 45.100 -0.025 0.000 0.632 130 G HN 0.670 nan 8.290 nan 0.000 0.511 131 D N 1.153 121.515 120.400 -0.063 0.000 2.364 131 D HA 0.471 5.111 4.640 0.000 0.000 0.236 131 D C 1.262 177.534 176.300 -0.047 0.000 1.221 131 D CA 0.911 54.868 54.000 -0.071 0.000 0.891 131 D CB 0.864 41.597 40.800 -0.111 0.000 1.190 131 D HN 0.614 nan 8.370 nan 0.000 0.449 132 S N 0.560 116.236 115.700 -0.041 0.000 2.584 132 S HA 0.299 4.769 4.470 0.000 0.000 0.273 132 S C 0.558 175.142 174.600 -0.026 0.000 1.311 132 S CA -0.744 57.440 58.200 -0.028 0.000 1.034 132 S CB 1.146 64.332 63.200 -0.022 0.000 0.939 132 S HN 0.592 nan 8.310 nan 0.000 0.513 133 R N 0.963 121.453 120.500 -0.017 0.000 3.525 133 R HA -0.132 4.208 4.340 0.000 0.000 0.276 133 R C 0.638 176.930 176.300 -0.012 0.000 1.116 133 R CA 0.563 56.657 56.100 -0.011 0.000 0.745 133 R CB -2.214 28.080 30.300 -0.010 0.000 1.185 133 R HN 0.662 nan 8.270 nan 0.000 0.454 134 V N -0.173 119.732 119.914 -0.015 0.000 2.527 134 V HA -0.305 3.815 4.120 0.000 0.000 0.255 134 V C 2.262 178.359 176.094 0.004 0.000 1.081 134 V CA 2.560 64.850 62.300 -0.015 0.000 1.092 134 V CB -0.358 31.459 31.823 -0.011 0.000 0.673 134 V HN 0.573 nan 8.190 nan 0.000 0.470 135 E N -0.528 119.679 120.200 0.013 0.000 2.340 135 E HA 0.029 4.379 4.350 0.000 0.000 0.198 135 E C 2.189 178.811 176.600 0.037 0.000 0.961 135 E CA 0.731 57.149 56.400 0.030 0.000 0.905 135 E CB 0.046 29.762 29.700 0.028 0.000 0.884 135 E HN 0.496 nan 8.360 nan 0.000 0.491 136 G N 1.239 110.053 108.800 0.024 0.000 2.464 136 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 136 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 136 G C 1.450 176.364 174.900 0.025 0.000 1.138 136 G CA 0.445 45.560 45.100 0.025 0.000 0.793 136 G HN 0.102 nan 8.290 nan 0.000 0.539 137 K N -0.023 120.384 120.400 0.012 0.000 1.984 137 K HA 0.137 4.457 4.320 0.000 0.000 0.209 137 K C 2.402 179.006 176.600 0.007 0.000 1.046 137 K CA 0.670 56.956 56.287 -0.001 0.000 0.934 137 K CB -0.440 32.047 32.500 -0.023 0.000 0.717 137 K HN 0.157 nan 8.250 nan 0.000 0.438 138 L N 0.857 122.095 121.223 0.025 0.000 2.034 138 L HA -0.362 3.978 4.340 0.000 0.000 0.217 138 L C 2.499 179.453 176.870 0.141 0.000 1.077 138 L CA 1.347 56.222 54.840 0.059 0.000 0.769 138 L CB -0.492 41.649 42.059 0.137 0.000 0.890 138 L HN 0.428 nan 8.230 nan 0.000 0.435 139 C N -1.227 118.163 119.300 0.150 0.000 2.446 139 C HA -0.107 4.353 4.460 0.000 0.000 0.279 139 C C 2.497 177.565 174.990 0.131 0.000 1.366 139 C CA 0.492 59.619 59.018 0.182 0.000 1.763 139 C CB -1.368 26.436 27.740 0.107 0.000 1.929 139 C HN 0.543 nan 8.230 nan 0.000 0.509 140 N N 0.839 119.579 118.700 0.067 0.000 2.250 140 N HA -0.082 4.659 4.740 0.000 0.000 0.181 140 N C 1.694 177.212 175.510 0.014 0.000 1.017 140 N CA 0.967 54.039 53.050 0.037 0.000 0.866 140 N CB 0.119 38.617 38.487 0.017 0.000 0.985 140 N HN 0.297 nan 8.380 nan 0.000 0.429 141 V N 0.772 120.666 119.914 -0.033 0.000 2.295 141 V HA -0.235 3.885 4.120 0.000 0.000 0.246 141 V C 1.662 177.692 176.094 -0.108 0.000 1.049 141 V CA 1.563 63.793 62.300 -0.117 0.000 1.024 141 V CB -0.750 30.930 31.823 -0.238 0.000 0.648 141 V HN 0.308 nan 8.190 nan 0.000 0.447 142 Y N 0.370 120.673 120.300 0.005 0.000 2.333 142 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 142 Y C 2.404 178.306 175.900 0.003 0.000 1.144 142 Y CA 1.374 59.476 58.100 0.004 0.000 1.228 142 Y CB -0.463 38.003 38.460 0.008 0.000 0.985 142 Y HN 0.205 nan 8.280 nan 0.000 0.542 143 K N -0.173 120.310 120.400 0.139 0.000 2.002 143 K HA -0.180 4.140 4.320 0.000 0.000 0.209 143 K C 2.386 179.016 176.600 0.050 0.000 1.048 143 K CA 1.308 57.644 56.287 0.081 0.000 0.930 143 K CB -0.372 32.162 32.500 0.057 0.000 0.714 143 K HN 0.256 nan 8.250 nan 0.000 0.438 144 A N 1.017 123.852 122.820 0.026 0.000 1.972 144 A HA -0.139 4.181 4.320 0.000 0.000 0.219 144 A C 2.045 179.631 177.584 0.003 0.000 1.169 144 A CA 1.249 53.289 52.037 0.005 0.000 0.635 144 A CB -0.595 18.395 19.000 -0.016 0.000 0.810 144 A HN 0.233 nan 8.150 nan 0.000 0.446 145 I N -0.366 120.211 120.570 0.011 0.000 2.226 145 I HA -0.283 3.887 4.170 0.000 0.000 0.245 145 I C 2.944 179.081 176.117 0.034 0.000 1.100 145 I CA 1.137 62.447 61.300 0.018 0.000 1.374 145 I CB -0.387 37.644 38.000 0.052 0.000 1.057 145 I HN 0.372 nan 8.210 nan 0.000 0.413 146 A N 0.679 123.531 122.820 0.054 0.000 1.969 146 A HA -0.163 4.157 4.320 0.000 0.000 0.218 146 A C 2.171 179.769 177.584 0.024 0.000 1.169 146 A CA 1.229 53.291 52.037 0.041 0.000 0.635 146 A CB -0.278 18.751 19.000 0.048 0.000 0.810 146 A HN 0.218 nan 8.150 nan 0.000 0.445 147 K N -0.116 120.296 120.400 0.020 0.000 2.280 147 K HA -0.048 4.272 4.320 0.000 0.000 0.202 147 K C 0.857 177.461 176.600 0.007 0.000 1.047 147 K CA 0.223 56.517 56.287 0.013 0.000 0.942 147 K CB -1.403 31.104 32.500 0.012 0.000 0.739 147 K HN 0.513 nan 8.250 nan 0.000 0.457 148 C N 2.561 121.863 119.300 0.003 0.000 2.741 148 C HA 0.025 4.485 4.460 0.000 0.000 0.403 148 C C 0.657 175.645 174.990 -0.004 0.000 1.282 148 C CA -0.510 58.505 59.018 -0.004 0.000 2.053 148 C CB -0.013 27.721 27.740 -0.011 0.000 2.731 148 C HN 0.376 nan 8.230 nan 0.000 0.680 149 D N 0.470 120.865 120.400 -0.008 0.000 2.177 149 D HA 0.559 5.199 4.640 0.000 0.000 0.247 149 D C 0.464 176.756 176.300 -0.014 0.000 1.063 149 D CA 1.206 55.201 54.000 -0.010 0.000 0.867 149 D CB 1.493 42.286 40.800 -0.012 0.000 1.168 149 D HN 1.036 nan 8.370 nan 0.000 0.445 150 G N 1.631 110.424 108.800 -0.012 0.000 2.582 150 G HA2 -0.182 3.778 3.960 0.000 0.000 0.222 150 G HA3 -0.182 3.778 3.960 0.000 0.000 0.222 150 G C -0.416 174.475 174.900 -0.015 0.000 1.311 150 G CA -0.810 44.282 45.100 -0.015 0.000 0.915 150 G HN 0.537 nan 8.290 nan 0.000 0.528 151 K N -0.164 120.224 120.400 -0.020 0.000 2.298 151 K HA 0.617 4.937 4.320 0.000 0.000 0.280 151 K C 0.206 176.791 176.600 -0.025 0.000 1.032 151 K CA -0.210 56.063 56.287 -0.023 0.000 0.958 151 K CB 0.229 32.709 32.500 -0.034 0.000 0.978 151 K HN 0.446 nan 8.250 nan 0.000 0.472 152 I N 4.988 125.546 120.570 -0.020 0.000 2.509 152 I HA 0.303 4.473 4.170 0.000 0.000 0.293 152 I C -1.150 174.956 176.117 -0.019 0.000 1.020 152 I CA -1.293 59.995 61.300 -0.021 0.000 1.088 152 I CB 1.677 39.672 38.000 -0.009 0.000 1.267 152 I HN 0.447 nan 8.210 nan 0.000 0.430 153 L N 5.589 126.791 121.223 -0.035 0.000 2.349 153 L HA 0.672 5.012 4.340 0.000 0.000 0.278 153 L C -0.522 176.341 176.870 -0.012 0.000 0.996 153 L CA 0.264 55.091 54.840 -0.022 0.000 0.825 153 L CB 1.813 43.823 42.059 -0.083 0.000 1.243 153 L HN 0.670 nan 8.230 nan 0.000 0.412 154 T N 6.064 120.649 114.554 0.052 0.000 2.933 154 T HA 0.713 5.063 4.350 0.000 0.000 0.305 154 T C -2.986 171.804 174.700 0.149 0.000 1.092 154 T CA -1.534 60.605 62.100 0.065 0.000 1.008 154 T CB 1.959 70.864 68.868 0.061 0.000 1.102 154 T HN 0.477 nan 8.240 nan 0.000 0.469 155 P HA 0.373 nan 4.420 nan 0.000 0.278 155 P C -0.203 177.189 177.300 0.153 0.000 1.258 155 P CA -0.647 62.560 63.100 0.179 0.000 0.811 155 P CB 0.790 32.567 31.700 0.129 0.000 1.063 156 L N 0.987 122.312 121.223 0.169 0.000 2.485 156 L HA 0.088 4.428 4.340 0.000 0.000 0.275 156 L C 0.891 177.841 176.870 0.134 0.000 1.207 156 L CA -0.182 54.781 54.840 0.205 0.000 0.855 156 L CB -0.187 41.977 42.059 0.174 0.000 1.114 156 L HN 0.219 nan 8.230 nan 0.000 0.485 157 I N 1.963 122.616 120.570 0.140 0.000 2.472 157 I HA 0.039 4.209 4.170 0.000 0.000 0.290 157 I C 1.086 177.249 176.117 0.076 0.000 1.016 157 I CA -0.073 61.230 61.300 0.005 0.000 1.348 157 I CB 1.253 39.110 38.000 -0.239 0.000 1.417 157 I HN 0.849 nan 8.210 nan 0.000 0.521 158 S N 2.546 118.309 115.700 0.104 0.000 3.521 158 S HA -0.139 4.331 4.470 0.000 0.000 0.362 158 S C 0.505 175.198 174.600 0.154 0.000 1.044 158 S CA 0.641 58.978 58.200 0.229 0.000 1.091 158 S CB -2.201 61.204 63.200 0.343 0.000 0.908 158 S HN 0.493 nan 8.310 nan 0.000 0.473 159 V N -0.334 119.631 119.914 0.085 0.000 3.483 159 V HA 0.380 4.500 4.120 0.000 0.000 0.301 159 V C 1.818 177.943 176.094 0.051 0.000 1.389 159 V CA 0.756 63.099 62.300 0.072 0.000 1.101 159 V CB 0.327 32.191 31.823 0.068 0.000 0.971 159 V HN 0.748 nan 8.190 nan 0.000 0.434 160 G N 0.084 108.893 108.800 0.015 0.000 2.766 160 G HA2 0.132 4.092 3.960 0.000 0.000 0.206 160 G HA3 0.132 4.092 3.960 0.000 0.000 0.206 160 G C 0.985 175.884 174.900 -0.002 0.000 2.072 160 G CA 0.189 45.289 45.100 0.001 0.000 0.798 160 G HN 0.215 nan 8.290 nan 0.000 0.703 161 I N 0.473 120.995 120.570 -0.079 0.000 2.500 161 I HA 0.113 4.283 4.170 0.000 0.000 0.252 161 I C 2.275 178.452 176.117 0.100 0.000 1.142 161 I CA 0.461 61.741 61.300 -0.034 0.000 1.451 161 I CB -0.277 37.661 38.000 -0.104 0.000 1.093 161 I HN 0.077 nan 8.210 nan 0.000 0.430 162 F N 1.454 121.412 119.950 0.014 0.000 2.333 162 F HA -0.103 4.425 4.527 0.000 0.000 0.300 162 F C 1.348 177.154 175.800 0.010 0.000 1.083 162 F CA 0.291 58.296 58.000 0.008 0.000 1.395 162 F CB -1.053 37.948 39.000 0.002 0.000 1.056 162 F HN 0.063 nan 8.300 nan 0.000 0.529 163 K N -0.238 120.274 120.400 0.186 0.000 3.125 163 K HA -0.155 4.165 4.320 0.000 0.000 0.268 163 K C -0.645 176.008 176.600 0.088 0.000 1.078 163 K CA -0.059 56.293 56.287 0.108 0.000 0.775 163 K CB -1.723 30.828 32.500 0.085 0.000 1.253 163 K HN -0.022 nan 8.250 nan 0.000 0.486 164 V N 2.020 121.993 119.914 0.098 0.000 2.488 164 V HA 0.066 4.186 4.120 0.000 0.000 0.277 164 V C 0.962 177.084 176.094 0.047 0.000 1.046 164 V CA -0.505 61.834 62.300 0.066 0.000 0.986 164 V CB 1.345 33.211 31.823 0.073 0.000 0.989 164 V HN 0.120 nan 8.190 nan 0.000 0.475 165 K N 3.688 124.106 120.400 0.031 0.000 2.548 165 K HA -0.112 4.208 4.320 0.000 0.000 0.277 165 K C 1.093 177.696 176.600 0.005 0.000 1.001 165 K CA 0.393 56.691 56.287 0.017 0.000 1.102 165 K CB 0.275 32.783 32.500 0.013 0.000 0.848 165 K HN 0.641 nan 8.250 nan 0.000 0.487 166 L N 3.317 124.534 121.223 -0.009 0.000 2.191 166 L HA -0.233 4.107 4.340 0.000 0.000 0.212 166 L C 1.655 178.451 176.870 -0.123 0.000 1.103 166 L CA 1.566 56.381 54.840 -0.041 0.000 0.769 166 L CB 0.055 42.090 42.059 -0.040 0.000 0.908 166 L HN 0.592 nan 8.230 nan 0.000 0.438 167 E N -0.678 119.458 120.200 -0.106 0.000 2.072 167 E HA -0.181 4.169 4.350 0.000 0.000 0.191 167 E C 2.136 178.662 176.600 -0.122 0.000 0.985 167 E CA 1.502 57.810 56.400 -0.153 0.000 0.801 167 E CB -0.262 29.459 29.700 0.036 0.000 0.750 167 E HN 0.357 nan 8.360 nan 0.000 0.452 168 V N 0.286 120.176 119.914 -0.041 0.000 2.295 168 V HA -0.277 3.843 4.120 0.000 0.000 0.246 168 V C 2.334 178.418 176.094 -0.017 0.000 1.049 168 V CA 1.995 64.289 62.300 -0.010 0.000 1.024 168 V CB -0.750 31.082 31.823 0.016 0.000 0.648 168 V HN 0.280 nan 8.190 nan 0.000 0.447 169 S N -0.167 115.531 115.700 -0.003 0.000 2.356 169 S HA -0.160 4.310 4.470 0.000 0.000 0.223 169 S C 1.915 176.492 174.600 -0.037 0.000 1.032 169 S CA 1.775 60.020 58.200 0.076 0.000 1.005 169 S CB -0.364 62.909 63.200 0.122 0.000 0.867 169 S HN 0.429 nan 8.310 nan 0.000 0.449 170 L N 1.739 122.848 121.223 -0.190 0.000 2.201 170 L HA 0.029 4.369 4.340 0.000 0.000 0.212 170 L C 2.358 179.007 176.870 -0.368 0.000 1.105 170 L CA 1.674 56.305 54.840 -0.348 0.000 0.775 170 L CB -0.837 40.831 42.059 -0.652 0.000 0.913 170 L HN 0.247 nan 8.230 nan 0.000 0.440 171 Q N -0.601 119.035 119.800 -0.273 0.000 2.016 171 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 171 Q C 2.416 178.363 176.000 -0.088 0.000 0.978 171 Q CA 2.131 57.880 55.803 -0.090 0.000 0.833 171 Q CB -0.767 27.977 28.738 0.011 0.000 0.895 171 Q HN 0.672 nan 8.270 nan 0.000 0.427 172 C N 0.663 119.906 119.300 -0.095 0.000 2.432 172 C HA -0.116 4.344 4.460 0.000 0.000 0.277 172 C C 2.768 177.586 174.990 -0.286 0.000 1.249 172 C CA 0.425 59.393 59.018 -0.083 0.000 1.725 172 C CB -1.483 26.302 27.740 0.074 0.000 2.028 172 C HN 0.513 nan 8.230 nan 0.000 0.477 173 L N 0.680 121.471 121.223 -0.720 0.000 1.963 173 L HA -0.234 4.106 4.340 0.000 0.000 0.220 173 L C 2.592 179.253 176.870 -0.349 0.000 1.076 173 L CA 1.960 56.202 54.840 -0.998 0.000 0.772 173 L CB -0.441 41.026 42.059 -0.986 0.000 0.892 173 L HN 0.345 nan 8.230 nan 0.000 0.435 174 L N -0.229 120.882 121.223 -0.186 0.000 2.083 174 L HA -0.253 4.087 4.340 0.000 0.000 0.209 174 L C 2.700 179.567 176.870 -0.005 0.000 1.083 174 L CA 1.677 56.506 54.840 -0.019 0.000 0.752 174 L CB -0.536 41.573 42.059 0.084 0.000 0.899 174 L HN 0.366 nan 8.230 nan 0.000 0.433 175 K N -0.611 119.776 120.400 -0.022 0.000 2.288 175 K HA -0.110 4.211 4.320 0.000 0.000 0.201 175 K C 1.606 178.205 176.600 -0.001 0.000 1.048 175 K CA 1.546 57.834 56.287 0.001 0.000 0.956 175 K CB 0.159 32.664 32.500 0.007 0.000 0.746 175 K HN 0.287 nan 8.250 nan 0.000 0.461 176 T N -0.215 114.326 114.554 -0.022 0.000 3.045 176 T HA 0.073 4.423 4.350 0.000 0.000 0.239 176 T C 0.552 175.260 174.700 0.013 0.000 1.008 176 T CA 0.114 62.219 62.100 0.009 0.000 1.143 176 T CB 0.369 69.263 68.868 0.043 0.000 0.894 176 T HN -0.095 nan 8.240 nan 0.000 0.451 177 V N 4.318 124.226 119.914 -0.009 0.000 2.153 177 V HA 0.186 4.306 4.120 0.000 0.000 0.250 177 V C 1.618 177.716 176.094 0.008 0.000 1.334 177 V CA 0.289 62.593 62.300 0.007 0.000 1.249 177 V CB -0.905 30.919 31.823 0.001 0.000 1.371 177 V HN 0.654 nan 8.190 nan 0.000 0.498 178 T N -1.973 112.590 114.554 0.016 0.000 3.040 178 T HA 0.095 4.445 4.350 0.000 0.000 0.252 178 T C 0.613 175.325 174.700 0.019 0.000 1.064 178 T CA 0.292 62.404 62.100 0.020 0.000 1.110 178 T CB 0.243 69.124 68.868 0.021 0.000 0.921 178 T HN 0.431 nan 8.240 nan 0.000 0.480 179 D N 0.859 121.269 120.400 0.016 0.000 2.607 179 D HA 0.485 5.125 4.640 0.000 0.000 0.318 179 D C -0.720 175.587 176.300 0.011 0.000 1.212 179 D CA -0.448 53.561 54.000 0.014 0.000 0.861 179 D CB 0.472 41.280 40.800 0.013 0.000 1.064 179 D HN 0.260 nan 8.370 nan 0.000 0.500 180 R N 1.034 121.540 120.500 0.009 0.000 2.647 180 R HA 0.226 4.566 4.340 0.000 0.000 0.260 180 R C -1.611 174.691 176.300 0.003 0.000 1.154 180 R CA -0.549 55.556 56.100 0.007 0.000 1.029 180 R CB 0.755 31.061 30.300 0.010 0.000 1.262 180 R HN -0.093 nan 8.270 nan 0.000 0.437 181 D N 3.608 124.009 120.400 0.002 0.000 2.450 181 D HA 0.157 4.797 4.640 0.000 0.000 0.247 181 D C -0.535 175.762 176.300 -0.004 0.000 1.162 181 D CA 0.525 54.525 54.000 0.000 0.000 0.879 181 D CB 1.008 41.811 40.800 0.005 0.000 1.163 181 D HN 0.266 nan 8.370 nan 0.000 0.472 182 L N 3.017 124.229 121.223 -0.019 0.000 2.422 182 L HA 0.350 4.690 4.340 0.000 0.000 0.264 182 L C -1.220 175.623 176.870 -0.044 0.000 0.984 182 L CA -0.644 54.178 54.840 -0.029 0.000 0.819 182 L CB 2.041 44.073 42.059 -0.046 0.000 1.330 182 L HN 0.145 nan 8.230 nan 0.000 0.410 183 N N 3.316 122.015 118.700 -0.002 0.000 2.392 183 N HA 0.447 5.187 4.740 0.000 0.000 0.283 183 N C -1.285 174.244 175.510 0.032 0.000 1.003 183 N CA -0.355 52.736 53.050 0.067 0.000 0.892 183 N CB 2.559 41.132 38.487 0.144 0.000 1.193 183 N HN 0.320 nan 8.380 nan 0.000 0.487 184 V N 3.295 123.172 119.914 -0.062 0.000 2.383 184 V HA 0.241 4.361 4.120 0.000 0.000 0.275 184 V C -0.180 176.077 176.094 0.272 0.000 1.036 184 V CA -0.764 61.535 62.300 -0.001 0.000 0.889 184 V CB 0.471 32.121 31.823 -0.289 0.000 0.985 184 V HN 0.473 nan 8.190 nan 0.000 0.459 185 F N 6.865 126.898 119.950 0.138 0.000 2.444 185 F HA 0.508 5.035 4.527 0.000 0.000 0.360 185 F C -0.041 175.897 175.800 0.229 0.000 1.106 185 F CA -0.336 57.770 58.000 0.175 0.000 1.170 185 F CB 0.904 39.947 39.000 0.071 0.000 1.113 185 F HN 0.246 nan 8.300 nan 0.000 0.521 186 V N 8.886 128.650 119.914 -0.250 0.000 2.394 186 V HA 0.062 4.182 4.120 0.000 0.000 0.282 186 V C 0.213 175.996 176.094 -0.519 0.000 1.031 186 V CA -0.326 61.859 62.300 -0.191 0.000 0.881 186 V CB 0.889 32.810 31.823 0.162 0.000 0.982 186 V HN 0.869 nan 8.190 nan 0.000 0.451 187 Y N 4.134 124.131 120.300 -0.505 0.000 2.266 187 Y HA 0.106 4.656 4.550 0.000 0.000 0.294 187 Y C 1.479 177.250 175.900 -0.214 0.000 1.127 187 Y CA 0.992 58.830 58.100 -0.437 0.000 1.140 187 Y CB 0.282 38.623 38.460 -0.198 0.000 1.071 187 Y HN 0.708 nan 8.280 nan 0.000 0.525 188 T N -2.326 112.122 114.554 -0.176 0.000 2.940 188 T HA 0.265 4.615 4.350 0.000 0.000 0.288 188 T C 0.480 175.078 174.700 -0.169 0.000 1.045 188 T CA -0.455 61.505 62.100 -0.234 0.000 1.018 188 T CB 1.451 70.211 68.868 -0.181 0.000 1.151 188 T HN -0.063 nan 8.240 nan 0.000 0.529 189 D N 0.357 120.661 120.400 -0.161 0.000 2.104 189 D HA -0.111 4.529 4.640 0.000 0.000 0.194 189 D C 2.210 178.441 176.300 -0.115 0.000 0.994 189 D CA 1.596 55.509 54.000 -0.145 0.000 0.830 189 D CB -0.249 40.478 40.800 -0.121 0.000 0.959 189 D HN 0.701 nan 8.370 nan 0.000 0.452 190 Q N 0.523 120.271 119.800 -0.086 0.000 2.135 190 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 190 Q C 2.067 178.036 176.000 -0.051 0.000 0.981 190 Q CA 0.949 56.717 55.803 -0.058 0.000 0.856 190 Q CB -0.086 28.628 28.738 -0.040 0.000 0.902 190 Q HN 0.415 nan 8.270 nan 0.000 0.425 191 E N 0.856 121.025 120.200 -0.051 0.000 2.038 191 E HA -0.238 4.112 4.350 0.000 0.000 0.195 191 E C 2.110 178.689 176.600 -0.035 0.000 1.000 191 E CA 1.053 57.437 56.400 -0.025 0.000 0.803 191 E CB -0.119 29.576 29.700 -0.008 0.000 0.750 191 E HN 0.268 nan 8.360 nan 0.000 0.448 192 R N 0.829 121.266 120.500 -0.105 0.000 2.083 192 R HA -0.164 4.176 4.340 0.000 0.000 0.237 192 R C 2.333 178.570 176.300 -0.104 0.000 1.137 192 R CA 1.582 57.565 56.100 -0.196 0.000 0.951 192 R CB -0.393 29.654 30.300 -0.423 0.000 0.851 192 R HN 0.019 nan 8.270 nan 0.000 0.434 193 V N 0.915 120.774 119.914 -0.093 0.000 2.282 193 V HA -0.280 3.840 4.120 0.000 0.000 0.249 193 V C 2.570 178.656 176.094 -0.013 0.000 1.057 193 V CA 2.424 64.696 62.300 -0.048 0.000 1.032 193 V CB -0.810 30.986 31.823 -0.046 0.000 0.645 193 V HN 0.748 nan 8.190 nan 0.000 0.447 194 T N -2.251 112.294 114.554 -0.015 0.000 3.072 194 T HA 0.011 4.361 4.350 0.000 0.000 0.266 194 T C 1.657 176.361 174.700 0.007 0.000 1.127 194 T CA 1.040 63.139 62.100 -0.002 0.000 1.107 194 T CB -0.372 68.490 68.868 -0.009 0.000 0.910 194 T HN 0.421 nan 8.240 nan 0.000 0.513 195 I N 0.719 121.293 120.570 0.006 0.000 2.277 195 I HA -0.040 4.130 4.170 0.000 0.000 0.243 195 I C 2.820 178.978 176.117 0.069 0.000 1.094 195 I CA 0.818 62.119 61.300 0.001 0.000 1.393 195 I CB -0.272 37.716 38.000 -0.020 0.000 1.078 195 I HN 0.148 nan 8.210 nan 0.000 0.417 196 E N 1.204 121.447 120.200 0.072 0.000 2.086 196 E HA -0.275 4.075 4.350 0.000 0.000 0.205 196 E C 1.846 178.487 176.600 0.069 0.000 1.027 196 E CA 1.684 58.130 56.400 0.077 0.000 0.830 196 E CB -0.723 29.019 29.700 0.069 0.000 0.751 196 E HN 0.468 nan 8.360 nan 0.000 0.456 197 N N 0.211 118.941 118.700 0.050 0.000 2.043 197 N HA -0.142 4.598 4.740 0.000 0.000 0.193 197 N C 1.594 177.119 175.510 0.024 0.000 1.037 197 N CA 0.845 53.914 53.050 0.033 0.000 0.851 197 N CB -0.741 37.762 38.487 0.027 0.000 1.027 197 N HN 0.096 nan 8.380 nan 0.000 0.422 198 F N 1.051 120.910 119.950 -0.151 0.000 2.008 198 F HA -0.235 4.292 4.527 0.000 0.000 0.297 198 F C 1.795 177.428 175.800 -0.277 0.000 1.156 198 F CA 1.539 59.374 58.000 -0.274 0.000 1.191 198 F CB -0.886 37.829 39.000 -0.474 0.000 0.955 198 F HN -0.019 nan 8.300 nan 0.000 0.497 199 F N 0.376 120.265 119.950 -0.102 0.000 2.481 199 F HA -0.167 4.360 4.527 0.000 0.000 0.297 199 F C 1.858 177.569 175.800 -0.148 0.000 1.095 199 F CA 1.402 59.267 58.000 -0.226 0.000 1.465 199 F CB -0.810 37.912 39.000 -0.463 0.000 1.098 199 F HN 0.306 nan 8.300 nan 0.000 0.585 200 N N -1.082 117.617 118.700 -0.003 0.000 3.481 200 N HA 0.140 4.880 4.740 0.000 0.000 0.239 200 N C 1.249 176.726 175.510 -0.055 0.000 1.127 200 N CA 0.701 53.752 53.050 0.001 0.000 1.180 200 N CB -0.663 37.855 38.487 0.051 0.000 1.225 200 N HN -0.043 nan 8.380 nan 0.000 0.857 201 G N 0.000 108.778 108.800 -0.036 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925