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 3jzt_1_E 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 0.000 176.319 176.300 0.032 0.000 2.045 34 D CA 0.000 54.025 54.000 0.041 0.000 0.868 34 D CB 0.000 40.827 40.800 0.045 0.000 0.688 35 L N 2.221 123.465 121.223 0.036 0.000 2.276 35 L HA 0.334 4.674 4.340 -0.000 0.000 0.194 35 L C 0.365 177.209 176.870 -0.044 0.000 1.099 35 L CA 0.796 55.615 54.840 -0.035 0.000 0.800 35 L CB 0.237 42.214 42.059 -0.136 0.000 0.994 35 L HN 0.425 nan 8.230 nan 0.000 0.475 36 I N 2.512 123.076 120.570 -0.010 0.000 2.291 36 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 36 I C -0.508 175.774 176.117 0.275 0.000 1.064 36 I CA -0.236 61.108 61.300 0.074 0.000 1.269 36 I CB 0.081 38.105 38.000 0.040 0.000 1.418 36 I HN 0.097 nan 8.210 nan 0.000 0.485 37 L N 8.498 129.852 121.223 0.218 0.000 2.325 37 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 37 L C -2.031 174.847 176.870 0.013 0.000 1.023 37 L CA -1.826 53.114 54.840 0.166 0.000 0.811 37 L CB 1.356 43.456 42.059 0.067 0.000 1.249 37 L HN 0.359 nan 8.230 nan 0.000 0.431 38 P HA -0.010 nan 4.420 nan 0.000 0.271 38 P C -0.011 177.143 177.300 -0.244 0.000 1.216 38 P CA -0.073 62.561 63.100 -0.776 0.000 0.776 38 P CB 0.504 31.656 31.700 -0.912 0.000 0.881 39 F N 0.949 120.822 119.950 -0.129 0.000 2.714 39 F HA 0.395 4.922 4.527 -0.000 0.000 0.294 39 F C 0.025 175.861 175.800 0.060 0.000 1.120 39 F CA -0.409 57.586 58.000 -0.008 0.000 1.398 39 F CB -0.074 38.958 39.000 0.052 0.000 1.120 39 F HN 0.169 nan 8.300 nan 0.000 0.589 40 Y N 1.258 121.028 120.300 -0.883 0.000 2.544 40 Y HA 0.533 5.083 4.550 -0.000 0.000 0.342 40 Y C -1.356 174.293 175.900 -0.419 0.000 1.062 40 Y CA -1.712 56.022 58.100 -0.611 0.000 1.023 40 Y CB 1.531 39.542 38.460 -0.748 0.000 1.308 40 Y HN -0.111 nan 8.280 nan 0.000 0.457 41 K N 3.420 123.418 120.400 -0.670 0.000 2.471 41 K HA 0.854 5.174 4.320 -0.000 0.000 0.252 41 K C -1.907 174.463 176.600 -0.385 0.000 0.938 41 K CA -0.700 55.380 56.287 -0.345 0.000 0.796 41 K CB 1.537 33.833 32.500 -0.340 0.000 1.161 41 K HN 0.666 nan 8.250 nan 0.000 0.425 42 A N 3.707 126.494 122.820 -0.053 0.000 2.605 42 A HA 0.681 5.001 4.320 -0.000 0.000 0.293 42 A C 0.275 177.896 177.584 0.061 0.000 1.216 42 A CA 0.066 52.095 52.037 -0.013 0.000 0.742 42 A CB 0.408 19.384 19.000 -0.041 0.000 1.170 42 A HN 1.026 nan 8.150 nan 0.000 0.443 43 G N 2.141 110.951 108.800 0.017 0.000 2.528 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.262 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.262 43 G C 0.649 175.548 174.900 -0.001 0.000 1.200 43 G CA 0.509 45.623 45.100 0.024 0.000 0.951 43 G HN 0.801 nan 8.290 nan 0.000 0.566 44 K N -0.255 120.146 120.400 0.002 0.000 2.393 44 K HA 0.358 4.678 4.320 -0.000 0.000 0.193 44 K C 0.862 177.444 176.600 -0.031 0.000 1.026 44 K CA 0.322 56.600 56.287 -0.015 0.000 1.064 44 K CB 0.531 33.026 32.500 -0.008 0.000 0.833 44 K HN 0.341 nan 8.250 nan 0.000 0.521 45 V N 2.341 122.237 119.914 -0.030 0.000 2.529 45 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 45 V C 0.143 176.152 176.094 -0.142 0.000 1.028 45 V CA 0.125 62.355 62.300 -0.116 0.000 1.074 45 V CB 0.963 32.744 31.823 -0.070 0.000 0.958 45 V HN 0.099 nan 8.190 nan 0.000 0.481 46 S N 4.692 120.239 115.700 -0.256 0.000 2.532 46 S HA 0.787 5.257 4.470 -0.000 0.000 0.301 46 S C -0.839 173.487 174.600 -0.456 0.000 1.083 46 S CA -0.424 57.628 58.200 -0.247 0.000 1.025 46 S CB 1.456 64.538 63.200 -0.196 0.000 1.056 46 S HN 0.440 nan 8.310 nan 0.000 0.494 47 F N 1.562 121.235 119.950 -0.462 0.000 2.482 47 F HA 0.560 5.087 4.527 -0.000 0.000 0.331 47 F C -0.667 174.892 175.800 -0.401 0.000 1.115 47 F CA -0.630 57.133 58.000 -0.394 0.000 0.955 47 F CB 1.199 39.751 39.000 -0.746 0.000 1.136 47 F HN 0.485 nan 8.300 nan 0.000 0.452 48 Y N 1.477 121.998 120.300 0.368 0.000 2.462 48 Y HA 0.405 4.955 4.550 -0.000 0.000 0.346 48 Y C -0.246 176.008 175.900 0.589 0.000 0.976 48 Y CA -0.911 57.469 58.100 0.467 0.000 1.044 48 Y CB 2.094 40.708 38.460 0.257 0.000 1.230 48 Y HN 0.495 nan 8.280 nan 0.000 0.455 49 Q N 1.545 121.700 119.800 0.593 0.000 2.248 49 Q HA 0.787 5.127 4.340 -0.000 0.000 0.263 49 Q C -0.454 175.732 176.000 0.309 0.000 1.007 49 Q CA -0.440 55.562 55.803 0.331 0.000 0.877 49 Q CB 2.165 30.929 28.738 0.043 0.000 1.315 49 Q HN 0.970 nan 8.270 nan 0.000 0.454 50 G N 1.845 110.830 108.800 0.307 0.000 2.369 50 G HA2 0.005 3.965 3.960 -0.000 0.000 0.307 50 G HA3 0.005 3.965 3.960 -0.000 0.000 0.307 50 G C -1.736 173.331 174.900 0.279 0.000 1.327 50 G CA -0.867 44.374 45.100 0.234 0.000 0.963 50 G HN 0.631 nan 8.290 nan 0.000 0.590 51 D N -0.716 119.769 120.400 0.142 0.000 2.344 51 D HA 0.421 5.061 4.640 -0.000 0.000 0.244 51 D C 1.554 177.913 176.300 0.099 0.000 1.134 51 D CA -0.487 53.565 54.000 0.087 0.000 0.930 51 D CB 1.632 42.445 40.800 0.021 0.000 1.175 51 D HN 0.314 nan 8.370 nan 0.000 0.437 52 L N 2.170 123.453 121.223 0.100 0.000 1.988 52 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 52 L C 1.691 178.452 176.870 -0.182 0.000 1.071 52 L CA 1.794 56.599 54.840 -0.059 0.000 0.744 52 L CB -0.664 41.390 42.059 -0.009 0.000 0.893 52 L HN 0.505 nan 8.230 nan 0.000 0.433 53 D N -0.801 119.534 120.400 -0.109 0.000 2.133 53 D HA -0.219 4.421 4.640 -0.000 0.000 0.192 53 D C 2.042 178.315 176.300 -0.046 0.000 1.001 53 D CA 1.956 55.890 54.000 -0.111 0.000 0.844 53 D CB -1.241 39.651 40.800 0.154 0.000 0.944 53 D HN 0.302 nan 8.370 nan 0.000 0.447 54 V N 0.981 120.926 119.914 0.051 0.000 2.332 54 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 54 V C 2.833 179.034 176.094 0.178 0.000 1.055 54 V CA 1.365 63.777 62.300 0.188 0.000 1.038 54 V CB -0.686 31.221 31.823 0.139 0.000 0.651 54 V HN 0.223 nan 8.190 nan 0.000 0.450 55 L N -0.595 120.611 121.223 -0.028 0.000 1.976 55 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 55 L C 2.464 179.225 176.870 -0.181 0.000 1.071 55 L CA 1.881 56.636 54.840 -0.143 0.000 0.746 55 L CB -0.603 41.272 42.059 -0.307 0.000 0.890 55 L HN 0.236 nan 8.230 nan 0.000 0.432 56 I N 0.292 120.690 120.570 -0.286 0.000 2.185 56 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 56 I C 2.262 178.268 176.117 -0.185 0.000 1.088 56 I CA 1.923 63.038 61.300 -0.308 0.000 1.347 56 I CB -0.524 37.143 38.000 -0.555 0.000 1.041 56 I HN 0.391 nan 8.210 nan 0.000 0.415 57 N N 0.405 119.021 118.700 -0.141 0.000 2.244 57 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 57 N C 1.554 176.819 175.510 -0.408 0.000 1.016 57 N CA 1.474 54.379 53.050 -0.242 0.000 0.866 57 N CB 0.003 38.285 38.487 -0.342 0.000 0.980 57 N HN 0.213 nan 8.380 nan 0.000 0.430 58 F N -0.800 119.105 119.950 -0.075 0.000 2.653 58 F HA 0.337 4.864 4.527 -0.000 0.000 0.288 58 F C 1.570 177.317 175.800 -0.089 0.000 1.121 58 F CA -0.041 57.922 58.000 -0.062 0.000 1.384 58 F CB 0.148 39.119 39.000 -0.048 0.000 1.115 58 F HN -0.039 nan 8.300 nan 0.000 0.599 59 L N -0.379 120.843 121.223 -0.001 0.000 2.341 59 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 59 L C 0.095 176.914 176.870 -0.086 0.000 1.115 59 L CA 0.555 55.332 54.840 -0.105 0.000 0.820 59 L CB -0.422 41.481 42.059 -0.261 0.000 0.944 59 L HN 0.083 nan 8.230 nan 0.000 0.452 60 E N 0.190 120.337 120.200 -0.089 0.000 2.291 60 E HA -0.175 4.175 4.350 -0.000 0.000 0.181 60 E C -2.208 174.361 176.600 -0.051 0.000 1.480 60 E CA -0.385 55.974 56.400 -0.067 0.000 0.674 60 E CB -0.759 28.911 29.700 -0.050 0.000 1.108 60 E HN 0.330 nan 8.360 nan 0.000 0.357 61 P HA 0.306 nan 4.420 nan 0.000 0.332 61 P C 0.046 177.343 177.300 -0.005 0.000 1.298 61 P CA -0.153 62.921 63.100 -0.043 0.000 0.755 61 P CB 0.916 32.572 31.700 -0.074 0.000 1.465 62 D N -2.332 118.069 120.400 0.001 0.000 2.218 62 D HA 0.140 4.780 4.640 -0.000 0.000 0.307 62 D C -0.546 175.758 176.300 0.006 0.000 1.086 62 D CA 0.697 54.711 54.000 0.022 0.000 0.886 62 D CB 0.786 41.602 40.800 0.027 0.000 1.645 62 D HN -0.006 nan 8.370 nan 0.000 0.523 63 V N 2.544 122.457 119.914 -0.002 0.000 2.447 63 V HA 0.364 4.484 4.120 -0.000 0.000 0.292 63 V C -0.829 175.257 176.094 -0.013 0.000 1.021 63 V CA -0.901 61.396 62.300 -0.004 0.000 0.850 63 V CB 2.328 34.153 31.823 0.002 0.000 1.005 63 V HN -0.034 nan 8.190 nan 0.000 0.426 64 L N 6.605 127.814 121.223 -0.023 0.000 2.260 64 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 64 L C -0.043 176.822 176.870 -0.009 0.000 1.057 64 L CA 0.117 54.939 54.840 -0.030 0.000 0.811 64 L CB 1.436 43.454 42.059 -0.069 0.000 1.184 64 L HN 0.475 nan 8.230 nan 0.000 0.429 65 V N 5.310 125.241 119.914 0.028 0.000 2.555 65 V HA 0.284 4.404 4.120 -0.000 0.000 0.286 65 V C 0.226 176.336 176.094 0.026 0.000 1.044 65 V CA -0.465 61.844 62.300 0.016 0.000 1.026 65 V CB 1.148 32.990 31.823 0.033 0.000 0.981 65 V HN 0.914 nan 8.190 nan 0.000 0.480 66 N N 3.373 122.060 118.700 -0.021 0.000 2.361 66 N HA 0.573 5.313 4.740 -0.000 0.000 0.302 66 N C -0.458 175.051 175.510 -0.002 0.000 1.074 66 N CA -0.420 52.625 53.050 -0.009 0.000 0.850 66 N CB 1.896 40.341 38.487 -0.071 0.000 1.228 66 N HN 0.787 nan 8.380 nan 0.000 0.491 67 A N 2.261 125.097 122.820 0.027 0.000 2.527 67 A HA 0.678 4.998 4.320 -0.000 0.000 0.313 67 A C -0.196 177.434 177.584 0.077 0.000 1.410 67 A CA -0.445 51.620 52.037 0.046 0.000 1.060 67 A CB -0.892 18.135 19.000 0.045 0.000 1.137 67 A HN 0.793 nan 8.150 nan 0.000 0.542 68 A N 3.511 126.384 122.820 0.088 0.000 2.340 68 A HA 0.645 4.965 4.320 -0.000 0.000 0.331 68 A C -0.030 177.630 177.584 0.127 0.000 1.140 68 A CA -0.932 51.166 52.037 0.101 0.000 0.801 68 A CB 0.560 19.636 19.000 0.127 0.000 1.234 68 A HN 0.912 nan 8.150 nan 0.000 0.469 69 N N 1.659 120.395 118.700 0.061 0.000 2.430 69 N HA 0.220 4.960 4.740 -0.000 0.000 0.265 69 N C 0.838 176.382 175.510 0.057 0.000 1.100 69 N CA 0.057 53.187 53.050 0.134 0.000 0.961 69 N CB 1.253 39.729 38.487 -0.018 0.000 1.075 69 N HN 0.579 nan 8.380 nan 0.000 0.478 70 G N 1.241 110.097 108.800 0.093 0.000 2.535 70 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 70 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 70 G C 0.469 175.378 174.900 0.014 0.000 1.122 70 G CA 0.592 45.712 45.100 0.034 0.000 0.769 70 G HN 0.779 nan 8.290 nan 0.000 0.549 71 D N -0.276 120.129 120.400 0.008 0.000 2.325 71 D HA 0.085 4.725 4.640 -0.000 0.000 0.225 71 D C 1.330 177.605 176.300 -0.042 0.000 1.096 71 D CA -0.605 53.399 54.000 0.007 0.000 0.844 71 D CB -0.207 40.604 40.800 0.019 0.000 0.925 71 D HN 0.240 nan 8.370 nan 0.000 0.513 72 L N -0.780 120.372 121.223 -0.118 0.000 4.406 72 L HA -0.235 4.105 4.340 -0.000 0.000 0.406 72 L C -0.293 176.248 176.870 -0.549 0.000 1.133 72 L CA 0.214 54.870 54.840 -0.306 0.000 0.974 72 L CB -1.306 40.663 42.059 -0.151 0.000 2.152 72 L HN 0.288 nan 8.230 nan 0.000 0.736 73 R N 0.453 120.746 120.500 -0.345 0.000 2.438 73 R HA 0.281 4.621 4.340 -0.000 0.000 0.287 73 R C 0.290 176.375 176.300 -0.358 0.000 1.077 73 R CA -0.398 55.531 56.100 -0.284 0.000 1.034 73 R CB 0.566 30.799 30.300 -0.112 0.000 0.993 73 R HN 0.118 nan 8.270 nan 0.000 0.459 74 H N 2.668 121.738 119.070 0.000 0.000 2.482 74 H HA 0.144 4.700 4.556 -0.000 0.000 0.231 74 H C 0.153 175.477 175.328 -0.006 0.000 1.612 74 H CA -0.334 55.711 56.048 -0.006 0.000 1.279 74 H CB 0.029 29.794 29.762 0.006 0.000 1.562 74 H HN 0.337 nan 8.280 nan 0.000 0.553 75 V N -1.185 118.755 119.914 0.042 0.000 2.973 75 V HA 0.906 5.026 4.120 -0.000 0.000 0.314 75 V C 0.906 177.007 176.094 0.011 0.000 1.066 75 V CA -0.136 62.176 62.300 0.021 0.000 1.021 75 V CB 1.451 33.265 31.823 -0.015 0.000 1.076 75 V HN 0.740 nan 8.190 nan 0.000 0.462 76 G N 1.354 110.163 108.800 0.016 0.000 2.795 76 G HA2 0.159 4.119 3.960 -0.000 0.000 0.664 76 G HA3 0.159 4.119 3.960 -0.000 0.000 0.664 76 G C 0.690 175.630 174.900 0.067 0.000 1.381 76 G CA -0.166 44.947 45.100 0.020 0.000 0.853 76 G HN 1.914 nan 8.290 nan 0.000 0.545 77 G N -1.170 107.692 108.800 0.102 0.000 2.596 77 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.223 77 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.223 77 G C 1.719 176.803 174.900 0.307 0.000 1.120 77 G CA 2.882 48.109 45.100 0.211 0.000 0.752 77 G HN 1.440 nan 8.290 nan 0.000 0.596 78 V N 0.373 120.420 119.914 0.221 0.000 2.484 78 V HA 0.238 4.358 4.120 -0.000 0.000 0.236 78 V C 3.121 179.298 176.094 0.137 0.000 1.062 78 V CA 1.455 63.885 62.300 0.217 0.000 1.081 78 V CB -0.578 31.333 31.823 0.145 0.000 0.751 78 V HN 0.434 nan 8.190 nan 0.000 0.484 79 A N 0.938 123.817 122.820 0.099 0.000 1.877 79 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 79 A C 2.373 180.003 177.584 0.077 0.000 1.186 79 A CA 2.109 54.195 52.037 0.082 0.000 0.620 79 A CB -0.660 18.439 19.000 0.165 0.000 0.822 79 A HN 0.464 nan 8.150 nan 0.000 0.443 80 R N 0.119 120.674 120.500 0.092 0.000 2.105 80 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 80 R C 2.158 178.503 176.300 0.075 0.000 1.135 80 R CA 1.727 57.877 56.100 0.082 0.000 0.967 80 R CB -0.656 29.683 30.300 0.066 0.000 0.861 80 R HN 0.377 nan 8.270 nan 0.000 0.442 81 A N 1.829 124.701 122.820 0.086 0.000 1.865 81 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 81 A C 2.351 179.991 177.584 0.093 0.000 1.191 81 A CA 1.766 53.857 52.037 0.091 0.000 0.623 81 A CB -0.594 18.479 19.000 0.123 0.000 0.826 81 A HN 0.390 nan 8.150 nan 0.000 0.444 82 I N -0.678 119.929 120.570 0.062 0.000 2.226 82 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 82 I C 2.312 178.477 176.117 0.079 0.000 1.100 82 I CA 1.685 63.012 61.300 0.044 0.000 1.374 82 I CB -0.509 37.477 38.000 -0.024 0.000 1.057 82 I HN 0.325 nan 8.210 nan 0.000 0.413 83 D N 0.964 121.381 120.400 0.027 0.000 2.088 83 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 83 D C 2.248 178.589 176.300 0.068 0.000 0.992 83 D CA 1.455 55.470 54.000 0.024 0.000 0.831 83 D CB -0.157 40.659 40.800 0.027 0.000 0.973 83 D HN 0.028 nan 8.370 nan 0.000 0.447 84 V N 0.442 120.402 119.914 0.077 0.000 2.277 84 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 84 V C 2.348 178.503 176.094 0.102 0.000 1.067 84 V CA 2.032 64.377 62.300 0.076 0.000 1.047 84 V CB -0.774 31.096 31.823 0.077 0.000 0.649 84 V HN 0.247 nan 8.190 nan 0.000 0.447 85 F N 1.861 121.805 119.950 -0.009 0.000 2.171 85 F HA -0.175 4.352 4.527 0.000 0.000 0.300 85 F C 2.268 178.059 175.800 -0.016 0.000 1.090 85 F CA 1.805 59.796 58.000 -0.015 0.000 1.293 85 F CB -0.311 38.675 39.000 -0.022 0.000 1.013 85 F HN 0.300 nan 8.300 nan 0.000 0.486 86 T N -2.184 112.448 114.554 0.130 0.000 3.235 86 T HA 0.342 4.692 4.350 -0.000 0.000 0.251 86 T C 1.472 176.158 174.700 -0.024 0.000 1.060 86 T CA 0.285 62.407 62.100 0.037 0.000 0.949 86 T CB -0.560 68.363 68.868 0.091 0.000 1.020 86 T HN 0.542 nan 8.240 nan 0.000 0.564 87 G N 1.062 109.835 108.800 -0.045 0.000 2.168 87 G HA2 0.004 3.964 3.960 -0.000 0.000 0.257 87 G HA3 0.004 3.964 3.960 -0.000 0.000 0.257 87 G C 1.038 175.938 174.900 -0.001 0.000 0.997 87 G CA 0.236 45.314 45.100 -0.037 0.000 0.708 87 G HN 1.787 nan 8.290 nan 0.000 0.520 88 G N -1.132 107.681 108.800 0.020 0.000 2.141 88 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.242 88 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.242 88 G C 1.169 176.096 174.900 0.045 0.000 0.982 88 G CA 1.345 46.467 45.100 0.037 0.000 0.662 88 G HN 0.765 nan 8.290 nan 0.000 0.527 89 K N -0.583 119.840 120.400 0.038 0.000 2.026 89 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 89 K C 2.573 179.220 176.600 0.080 0.000 1.048 89 K CA 1.555 57.872 56.287 0.050 0.000 0.929 89 K CB -0.273 32.252 32.500 0.041 0.000 0.713 89 K HN 0.475 nan 8.250 nan 0.000 0.439 90 L N 1.602 122.864 121.223 0.066 0.000 1.991 90 L HA -0.281 4.059 4.340 -0.000 0.000 0.221 90 L C 2.124 179.075 176.870 0.135 0.000 1.079 90 L CA 2.144 57.020 54.840 0.060 0.000 0.778 90 L CB -1.155 40.831 42.059 -0.121 0.000 0.893 90 L HN 0.140 nan 8.230 nan 0.000 0.437 91 T N -0.499 114.133 114.554 0.129 0.000 2.777 91 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 91 T C 1.893 176.699 174.700 0.175 0.000 1.040 91 T CA 1.532 63.763 62.100 0.217 0.000 1.141 91 T CB -0.211 68.766 68.868 0.183 0.000 0.868 91 T HN 0.344 nan 8.240 nan 0.000 0.444 92 K N 0.861 121.333 120.400 0.120 0.000 2.020 92 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 92 K C 2.446 179.105 176.600 0.099 0.000 1.050 92 K CA 1.193 57.534 56.287 0.090 0.000 0.929 92 K CB -0.034 32.502 32.500 0.059 0.000 0.714 92 K HN 0.105 nan 8.250 nan 0.000 0.443 93 R N 0.350 120.917 120.500 0.113 0.000 2.159 93 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 93 R C 2.330 178.731 176.300 0.168 0.000 1.131 93 R CA 1.249 57.389 56.100 0.067 0.000 0.982 93 R CB -0.543 29.777 30.300 0.035 0.000 0.868 93 R HN 0.226 nan 8.270 nan 0.000 0.453 94 S N 1.139 117.038 115.700 0.332 0.000 2.348 94 S HA -0.048 4.422 4.470 -0.000 0.000 0.219 94 S C 1.766 176.544 174.600 0.297 0.000 1.033 94 S CA 0.939 59.393 58.200 0.424 0.000 0.974 94 S CB -0.022 63.427 63.200 0.415 0.000 0.868 94 S HN 0.312 nan 8.310 nan 0.000 0.459 95 K N 1.479 121.996 120.400 0.195 0.000 2.059 95 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 95 K C 2.158 178.829 176.600 0.118 0.000 1.050 95 K CA 1.612 57.980 56.287 0.135 0.000 0.927 95 K CB -0.245 32.310 32.500 0.092 0.000 0.714 95 K HN 0.430 nan 8.250 nan 0.000 0.447 96 E N 0.105 120.364 120.200 0.097 0.000 2.033 96 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 96 E C 1.960 178.581 176.600 0.036 0.000 1.011 96 E CA 1.631 58.055 56.400 0.040 0.000 0.815 96 E CB -0.373 29.327 29.700 0.001 0.000 0.755 96 E HN 0.326 nan 8.360 nan 0.000 0.451 97 Y N 1.555 121.827 120.300 -0.046 0.000 2.133 97 Y HA -0.295 4.255 4.550 -0.000 0.000 0.279 97 Y C 1.993 177.913 175.900 0.033 0.000 1.209 97 Y CA 1.688 59.775 58.100 -0.022 0.000 1.152 97 Y CB -0.308 38.212 38.460 0.101 0.000 0.961 97 Y HN 0.011 nan 8.280 nan 0.000 0.512 98 L N 0.007 121.293 121.223 0.106 0.000 2.291 98 L HA -0.180 4.160 4.340 -0.000 0.000 0.214 98 L C 2.033 178.848 176.870 -0.092 0.000 1.120 98 L CA 1.359 56.220 54.840 0.035 0.000 0.799 98 L CB -0.406 41.752 42.059 0.164 0.000 0.925 98 L HN 0.280 nan 8.230 nan 0.000 0.446 99 K N -0.401 119.946 120.400 -0.088 0.000 2.439 99 K HA -0.033 4.287 4.320 -0.000 0.000 0.197 99 K C 1.235 177.768 176.600 -0.112 0.000 1.041 99 K CA 1.144 57.385 56.287 -0.077 0.000 0.970 99 K CB 0.037 32.509 32.500 -0.048 0.000 0.773 99 K HN 0.275 nan 8.250 nan 0.000 0.479 100 S N -0.908 114.675 115.700 -0.194 0.000 3.093 100 S HA 0.276 4.746 4.470 -0.000 0.000 0.251 100 S C -0.499 173.951 174.600 -0.249 0.000 0.905 100 S CA -0.756 57.339 58.200 -0.175 0.000 1.124 100 S CB 0.480 63.593 63.200 -0.144 0.000 1.124 100 S HN -0.015 nan 8.310 nan 0.000 0.574 101 S N 0.983 116.480 115.700 -0.340 0.000 2.578 101 S HA 0.457 4.927 4.470 -0.000 0.000 0.272 101 S C -1.697 172.748 174.600 -0.258 0.000 1.145 101 S CA -1.025 56.914 58.200 -0.434 0.000 0.835 101 S CB 1.770 64.363 63.200 -1.011 0.000 1.104 101 S HN 0.487 nan 8.310 nan 0.000 0.458 102 K N 1.318 121.699 120.400 -0.031 0.000 2.130 102 K HA 0.720 5.040 4.320 -0.000 0.000 0.268 102 K C 0.103 176.833 176.600 0.217 0.000 0.983 102 K CA -0.530 55.805 56.287 0.079 0.000 0.893 102 K CB 1.203 33.745 32.500 0.070 0.000 1.066 102 K HN 0.789 nan 8.250 nan 0.000 0.450 103 A N 4.699 127.618 122.820 0.166 0.000 2.507 103 A HA 0.161 4.481 4.320 -0.000 0.000 0.235 103 A C 0.327 177.990 177.584 0.132 0.000 1.070 103 A CA -0.172 51.971 52.037 0.177 0.000 0.768 103 A CB -0.068 18.995 19.000 0.105 0.000 1.011 103 A HN 0.773 nan 8.150 nan 0.000 0.502 104 I N 1.443 122.070 120.570 0.095 0.000 2.416 104 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 104 I C 0.880 177.010 176.117 0.021 0.000 1.051 104 I CA 0.033 61.360 61.300 0.045 0.000 1.375 104 I CB 0.974 38.968 38.000 -0.009 0.000 1.407 104 I HN 0.676 nan 8.210 nan 0.000 0.516 105 A N 9.897 132.725 122.820 0.013 0.000 2.310 105 A HA 0.446 4.766 4.320 -0.000 0.000 0.300 105 A C -2.131 175.433 177.584 -0.033 0.000 1.269 105 A CA -1.564 50.471 52.037 -0.003 0.000 0.909 105 A CB -0.354 18.648 19.000 0.003 0.000 1.144 105 A HN 0.484 nan 8.150 nan 0.000 0.540 106 P HA -0.058 nan 4.420 nan 0.000 0.257 106 P C 0.981 178.224 177.300 -0.095 0.000 1.144 106 P CA 2.045 65.084 63.100 -0.102 0.000 0.761 106 P CB 0.222 31.844 31.700 -0.130 0.000 0.734 107 G N 2.593 111.329 108.800 -0.108 0.000 2.253 107 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.209 107 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.209 107 G C -0.024 174.832 174.900 -0.072 0.000 0.997 107 G CA -0.329 44.718 45.100 -0.089 0.000 0.640 107 G HN 0.591 nan 8.290 nan 0.000 0.496 108 N N 0.331 118.993 118.700 -0.062 0.000 2.335 108 N HA 0.761 5.501 4.740 -0.000 0.000 0.304 108 N C -0.138 175.337 175.510 -0.058 0.000 1.135 108 N CA 0.133 53.156 53.050 -0.046 0.000 0.817 108 N CB 1.952 40.428 38.487 -0.018 0.000 1.294 108 N HN 0.652 nan 8.380 nan 0.000 0.497 109 A N 0.766 123.555 122.820 -0.052 0.000 2.384 109 A HA 0.814 5.134 4.320 -0.000 0.000 0.312 109 A C -1.081 176.474 177.584 -0.049 0.000 1.113 109 A CA -0.535 51.463 52.037 -0.065 0.000 0.779 109 A CB 1.207 20.164 19.000 -0.072 0.000 1.307 109 A HN 0.406 nan 8.150 nan 0.000 0.436 110 V N 0.824 120.687 119.914 -0.085 0.000 2.876 110 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 110 V C -1.137 174.924 176.094 -0.055 0.000 1.085 110 V CA -0.553 61.720 62.300 -0.045 0.000 0.945 110 V CB 1.925 33.720 31.823 -0.047 0.000 1.017 110 V HN 0.836 nan 8.190 nan 0.000 0.428 111 L N 3.955 125.218 121.223 0.067 0.000 2.282 111 L HA 0.625 4.964 4.340 -0.000 0.000 0.288 111 L C -1.228 175.860 176.870 0.364 0.000 1.033 111 L CA 0.145 55.051 54.840 0.110 0.000 0.807 111 L CB 0.976 43.083 42.059 0.078 0.000 1.209 111 L HN 0.409 nan 8.230 nan 0.000 0.423 112 F N 3.598 123.533 119.950 -0.025 0.000 2.361 112 F HA 0.401 4.928 4.527 -0.000 0.000 0.364 112 F C 0.508 176.302 175.800 -0.010 0.000 1.120 112 F CA -1.115 56.879 58.000 -0.010 0.000 1.102 112 F CB 0.790 39.780 39.000 -0.018 0.000 1.183 112 F HN 0.447 nan 8.300 nan 0.000 0.476 113 E N 3.523 123.808 120.200 0.141 0.000 2.289 113 E HA 0.080 4.430 4.350 -0.000 0.000 0.278 113 E C -0.161 176.463 176.600 0.040 0.000 1.032 113 E CA -0.341 56.096 56.400 0.061 0.000 0.854 113 E CB 0.491 30.204 29.700 0.022 0.000 1.046 113 E HN 0.419 nan 8.360 nan 0.000 0.409 114 N N 1.848 120.559 118.700 0.020 0.000 2.641 114 N HA -0.161 4.579 4.740 -0.000 0.000 0.267 114 N C 0.569 176.104 175.510 0.042 0.000 1.087 114 N CA 0.269 53.326 53.050 0.012 0.000 0.731 114 N CB -1.006 37.472 38.487 -0.016 0.000 0.886 114 N HN 0.289 nan 8.380 nan 0.000 0.547 115 V N -0.420 119.536 119.914 0.071 0.000 2.453 115 V HA -0.050 4.070 4.120 -0.000 0.000 0.247 115 V C 1.639 177.769 176.094 0.060 0.000 1.048 115 V CA 1.427 63.777 62.300 0.084 0.000 1.049 115 V CB 0.037 31.927 31.823 0.113 0.000 0.672 115 V HN 0.388 nan 8.190 nan 0.000 0.457 116 L N -0.509 120.752 121.223 0.063 0.000 2.298 116 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 116 L C 0.012 176.916 176.870 0.056 0.000 1.010 116 L CA -0.871 54.002 54.840 0.054 0.000 0.812 116 L CB 1.425 43.526 42.059 0.071 0.000 1.331 116 L HN 0.030 nan 8.230 nan 0.000 0.450 117 E N -0.294 119.944 120.200 0.064 0.000 2.384 117 E HA -0.008 4.342 4.350 -0.000 0.000 0.266 117 E C -0.257 176.442 176.600 0.165 0.000 1.012 117 E CA 0.295 56.755 56.400 0.101 0.000 0.901 117 E CB 0.136 29.902 29.700 0.110 0.000 0.967 117 E HN 0.457 nan 8.360 nan 0.000 0.435 118 H N 0.842 119.921 119.070 0.015 0.000 2.684 118 H HA -0.227 4.329 4.556 -0.000 0.000 0.309 118 H C -0.915 174.425 175.328 0.020 0.000 1.102 118 H CA 1.068 57.125 56.048 0.014 0.000 1.147 118 H CB -1.158 28.608 29.762 0.006 0.000 1.391 118 H HN 0.233 nan 8.280 nan 0.000 0.398 119 L N 0.423 121.691 121.223 0.075 0.000 2.518 119 L HA 0.465 4.805 4.340 -0.000 0.000 0.262 119 L C -0.531 176.364 176.870 0.041 0.000 0.982 119 L CA -0.145 54.733 54.840 0.063 0.000 0.873 119 L CB 1.651 43.770 42.059 0.099 0.000 1.198 119 L HN 0.045 nan 8.230 nan 0.000 0.427 120 S N 2.891 118.604 115.700 0.021 0.000 2.499 120 S HA 0.676 5.146 4.470 -0.000 0.000 0.279 120 S C -0.407 174.204 174.600 0.019 0.000 1.219 120 S CA -0.410 57.806 58.200 0.028 0.000 1.062 120 S CB 1.449 64.658 63.200 0.014 0.000 0.978 120 S HN 0.390 nan 8.310 nan 0.000 0.489 121 V N 4.774 124.705 119.914 0.027 0.000 2.435 121 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 121 V C -0.290 175.752 176.094 -0.087 0.000 1.030 121 V CA -0.668 61.609 62.300 -0.038 0.000 0.881 121 V CB 1.497 33.276 31.823 -0.073 0.000 0.983 121 V HN 0.725 nan 8.190 nan 0.000 0.445 122 L N 5.605 126.769 121.223 -0.097 0.000 2.296 122 L HA 0.581 4.921 4.340 -0.000 0.000 0.286 122 L C -0.064 176.708 176.870 -0.164 0.000 1.023 122 L CA -0.074 54.697 54.840 -0.114 0.000 0.812 122 L CB 1.373 43.398 42.059 -0.057 0.000 1.223 122 L HN 0.539 nan 8.230 nan 0.000 0.421 123 N N 5.212 123.769 118.700 -0.237 0.000 2.589 123 N HA 0.379 5.119 4.740 -0.000 0.000 0.232 123 N C -0.728 174.701 175.510 -0.135 0.000 1.015 123 N CA -0.211 52.706 53.050 -0.221 0.000 0.931 123 N CB 1.660 39.932 38.487 -0.358 0.000 1.150 123 N HN 0.675 nan 8.380 nan 0.000 0.512 124 A N 2.259 125.025 122.820 -0.089 0.000 2.276 124 A HA 0.391 4.711 4.320 -0.000 0.000 0.300 124 A C 0.167 177.723 177.584 -0.046 0.000 1.235 124 A CA -0.521 51.466 52.037 -0.084 0.000 0.867 124 A CB 0.545 19.484 19.000 -0.101 0.000 1.137 124 A HN 0.365 nan 8.150 nan 0.000 0.527 125 V N 4.107 123.984 119.914 -0.061 0.000 2.294 125 V HA 0.461 4.581 4.120 -0.000 0.000 0.272 125 V C 1.134 177.155 176.094 -0.121 0.000 1.027 125 V CA 0.021 62.300 62.300 -0.036 0.000 0.823 125 V CB 0.754 32.559 31.823 -0.030 0.000 1.030 125 V HN 1.085 nan 8.190 nan 0.000 0.457 126 G N 6.763 115.469 108.800 -0.158 0.000 2.616 126 G HA2 0.525 4.485 3.960 -0.000 0.000 0.268 126 G HA3 0.525 4.485 3.960 -0.000 0.000 0.268 126 G C -2.546 172.060 174.900 -0.491 0.000 1.213 126 G CA -0.945 43.976 45.100 -0.299 0.000 0.926 126 G HN 0.529 nan 8.290 nan 0.000 0.523 127 P HA 0.311 nan 4.420 nan 0.000 0.281 127 P C -0.286 176.653 177.300 -0.602 0.000 1.264 127 P CA -0.717 62.137 63.100 -0.409 0.000 0.824 127 P CB 1.583 33.146 31.700 -0.229 0.000 1.092 128 R N 0.879 121.103 120.500 -0.460 0.000 2.652 128 R HA 0.173 4.513 4.340 -0.000 0.000 0.271 128 R C 0.657 176.864 176.300 -0.155 0.000 1.129 128 R CA -0.403 55.504 56.100 -0.322 0.000 1.200 128 R CB 0.051 30.282 30.300 -0.114 0.000 1.146 128 R HN 0.470 nan 8.270 nan 0.000 0.581 129 N N -0.152 118.526 118.700 -0.037 0.000 2.513 129 N HA 0.099 4.839 4.740 -0.000 0.000 0.268 129 N C -0.184 175.315 175.510 -0.019 0.000 1.180 129 N CA 1.207 54.246 53.050 -0.018 0.000 0.948 129 N CB 0.944 39.442 38.487 0.019 0.000 1.083 129 N HN 0.728 nan 8.380 nan 0.000 0.455 130 G N 1.849 110.635 108.800 -0.023 0.000 2.295 130 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.287 130 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.287 130 G C -0.466 174.420 174.900 -0.023 0.000 1.055 130 G CA 0.410 45.499 45.100 -0.017 0.000 0.922 130 G HN 0.733 nan 8.290 nan 0.000 0.503 131 D N -0.090 120.287 120.400 -0.039 0.000 2.496 131 D HA 0.645 5.285 4.640 -0.000 0.000 0.283 131 D C 0.950 177.229 176.300 -0.034 0.000 1.214 131 D CA 0.294 54.270 54.000 -0.040 0.000 1.089 131 D CB 0.275 41.039 40.800 -0.059 0.000 1.141 131 D HN 0.517 nan 8.370 nan 0.000 0.580 132 S N -1.140 114.540 115.700 -0.034 0.000 2.482 132 S HA 0.509 4.979 4.470 -0.000 0.000 0.303 132 S C 0.108 174.690 174.600 -0.029 0.000 1.091 132 S CA -0.929 57.255 58.200 -0.026 0.000 1.057 132 S CB 1.935 65.124 63.200 -0.019 0.000 1.031 132 S HN 0.525 nan 8.310 nan 0.000 0.485 133 R N 1.080 121.566 120.500 -0.023 0.000 3.333 133 R HA -0.167 4.173 4.340 -0.000 0.000 0.256 133 R C 0.758 177.038 176.300 -0.034 0.000 1.010 133 R CA 0.477 56.563 56.100 -0.022 0.000 0.680 133 R CB -2.106 28.183 30.300 -0.019 0.000 1.102 133 R HN 0.733 nan 8.270 nan 0.000 0.440 134 V N -0.715 119.176 119.914 -0.038 0.000 2.311 134 V HA -0.380 3.740 4.120 -0.000 0.000 0.256 134 V C 2.435 178.507 176.094 -0.038 0.000 1.077 134 V CA 2.345 64.615 62.300 -0.050 0.000 1.067 134 V CB -0.368 31.433 31.823 -0.038 0.000 0.659 134 V HN 0.415 nan 8.190 nan 0.000 0.451 135 E N 0.936 121.124 120.200 -0.019 0.000 2.007 135 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 135 E C 2.411 179.010 176.600 -0.001 0.000 0.999 135 E CA 1.827 58.225 56.400 -0.004 0.000 0.811 135 E CB -1.014 28.686 29.700 0.001 0.000 0.762 135 E HN 0.607 nan 8.360 nan 0.000 0.450 136 G N 1.513 110.309 108.800 -0.007 0.000 2.433 136 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 136 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 136 G C 1.598 176.487 174.900 -0.018 0.000 1.186 136 G CA 1.131 46.228 45.100 -0.005 0.000 0.779 136 G HN 0.213 nan 8.290 nan 0.000 0.543 137 K N -0.242 120.135 120.400 -0.037 0.000 2.030 137 K HA -0.181 4.139 4.320 -0.000 0.000 0.222 137 K C 2.464 179.017 176.600 -0.078 0.000 1.056 137 K CA 1.613 57.863 56.287 -0.062 0.000 0.957 137 K CB -0.573 31.878 32.500 -0.082 0.000 0.727 137 K HN 0.239 nan 8.250 nan 0.000 0.452 138 L N 0.613 121.789 121.223 -0.078 0.000 2.081 138 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 138 L C 2.477 179.316 176.870 -0.052 0.000 1.080 138 L CA 1.399 56.182 54.840 -0.095 0.000 0.754 138 L CB -0.223 41.816 42.059 -0.033 0.000 0.893 138 L HN 0.389 nan 8.230 nan 0.000 0.433 139 c N -0.462 118.153 118.600 0.025 0.000 2.446 139 c HA -0.072 4.498 4.570 -0.000 0.000 0.279 139 c C 2.527 176.649 174.090 0.053 0.000 1.366 139 c CA 0.452 56.838 56.329 0.095 0.000 1.763 139 c CB -1.206 41.353 42.510 0.081 0.000 1.929 139 c HN 0.604 nan 8.230 nan 0.000 0.509 140 N N 0.974 119.671 118.700 -0.006 0.000 2.142 140 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 140 N C 1.762 177.239 175.510 -0.054 0.000 1.023 140 N CA 1.191 54.230 53.050 -0.018 0.000 0.852 140 N CB -0.576 37.896 38.487 -0.025 0.000 0.998 140 N HN 0.330 nan 8.380 nan 0.000 0.424 141 V N 1.210 121.045 119.914 -0.131 0.000 2.252 141 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 141 V C 1.967 177.925 176.094 -0.227 0.000 1.056 141 V CA 1.614 63.783 62.300 -0.218 0.000 1.022 141 V CB -0.918 30.707 31.823 -0.331 0.000 0.641 141 V HN 0.183 nan 8.190 nan 0.000 0.445 142 Y N 0.473 120.760 120.300 -0.022 0.000 2.165 142 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 142 Y C 2.556 178.449 175.900 -0.011 0.000 1.155 142 Y CA 1.852 59.942 58.100 -0.017 0.000 1.164 142 Y CB -0.579 37.872 38.460 -0.015 0.000 0.978 142 Y HN 0.203 nan 8.280 nan 0.000 0.513 143 K N -0.162 120.312 120.400 0.123 0.000 2.097 143 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 143 K C 2.222 178.848 176.600 0.044 0.000 1.049 143 K CA 1.065 57.397 56.287 0.075 0.000 0.933 143 K CB -0.196 32.334 32.500 0.051 0.000 0.717 143 K HN 0.265 nan 8.250 nan 0.000 0.442 144 A N 1.043 123.874 122.820 0.018 0.000 1.897 144 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 144 A C 2.012 179.603 177.584 0.012 0.000 1.181 144 A CA 0.921 52.961 52.037 0.005 0.000 0.620 144 A CB -0.396 18.593 19.000 -0.019 0.000 0.821 144 A HN 0.276 nan 8.150 nan 0.000 0.443 145 I N -0.009 120.572 120.570 0.018 0.000 2.163 145 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 145 I C 3.002 179.149 176.117 0.050 0.000 1.085 145 I CA 1.007 62.330 61.300 0.037 0.000 1.347 145 I CB -0.389 37.657 38.000 0.076 0.000 1.044 145 I HN 0.372 nan 8.210 nan 0.000 0.408 146 A N 0.799 123.659 122.820 0.066 0.000 1.915 146 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 146 A C 2.246 179.851 177.584 0.035 0.000 1.198 146 A CA 1.989 54.057 52.037 0.052 0.000 0.647 146 A CB -0.641 18.390 19.000 0.053 0.000 0.825 146 A HN 0.357 nan 8.150 nan 0.000 0.456 147 K N -0.908 119.510 120.400 0.030 0.000 2.442 147 K HA -0.066 4.254 4.320 -0.000 0.000 0.198 147 K C 0.580 177.192 176.600 0.020 0.000 1.044 147 K CA 0.464 56.765 56.287 0.023 0.000 0.948 147 K CB -0.611 31.901 32.500 0.021 0.000 0.762 147 K HN 0.641 nan 8.250 nan 0.000 0.472 148 C N 1.361 120.673 119.300 0.020 0.000 2.480 148 C HA 0.215 4.675 4.460 -0.000 0.000 0.344 148 C C 0.373 175.372 174.990 0.014 0.000 1.380 148 C CA -0.982 58.045 59.018 0.016 0.000 2.386 148 C CB 0.397 28.145 27.740 0.014 0.000 2.210 148 C HN 0.349 nan 8.230 nan 0.000 0.640 149 D N -0.149 120.258 120.400 0.011 0.000 2.362 149 D HA 0.560 5.200 4.640 -0.000 0.000 0.247 149 D C 0.290 176.597 176.300 0.012 0.000 1.050 149 D CA 0.618 54.625 54.000 0.011 0.000 0.839 149 D CB 1.729 42.534 40.800 0.009 0.000 1.283 149 D HN 1.060 nan 8.370 nan 0.000 0.477 150 G N 1.691 110.500 108.800 0.015 0.000 2.500 150 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.209 150 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.209 150 G C -0.684 174.224 174.900 0.014 0.000 1.283 150 G CA -0.931 44.181 45.100 0.019 0.000 0.960 150 G HN 0.501 nan 8.290 nan 0.000 0.528 151 K N 0.192 120.600 120.400 0.013 0.000 2.297 151 K HA 0.573 4.893 4.320 -0.000 0.000 0.286 151 K C 0.161 176.760 176.600 -0.002 0.000 1.053 151 K CA -0.245 56.044 56.287 0.003 0.000 0.940 151 K CB 0.212 32.709 32.500 -0.005 0.000 1.019 151 K HN 0.395 nan 8.250 nan 0.000 0.475 152 I N 5.061 125.631 120.570 0.001 0.000 2.377 152 I HA 0.248 4.418 4.170 -0.000 0.000 0.293 152 I C -0.843 175.278 176.117 0.006 0.000 0.987 152 I CA -1.168 60.135 61.300 0.006 0.000 1.185 152 I CB 1.383 39.393 38.000 0.017 0.000 1.341 152 I HN 0.372 nan 8.210 nan 0.000 0.455 153 L N 5.893 127.120 121.223 0.008 0.000 2.333 153 L HA 0.685 5.025 4.340 -0.000 0.000 0.280 153 L C -0.416 176.554 176.870 0.167 0.000 1.004 153 L CA 0.212 55.077 54.840 0.042 0.000 0.820 153 L CB 1.739 43.743 42.059 -0.091 0.000 1.247 153 L HN 0.685 nan 8.230 nan 0.000 0.416 154 T N 6.153 120.884 114.554 0.295 0.000 2.982 154 T HA 0.708 5.058 4.350 -0.000 0.000 0.321 154 T C -3.040 171.666 174.700 0.010 0.000 1.229 154 T CA -1.198 61.040 62.100 0.229 0.000 1.044 154 T CB 2.032 70.966 68.868 0.110 0.000 1.184 154 T HN 0.451 nan 8.240 nan 0.000 0.477 155 P HA 0.462 nan 4.420 nan 0.000 0.281 155 P C -0.653 176.498 177.300 -0.249 0.000 1.281 155 P CA -0.785 61.874 63.100 -0.734 0.000 0.811 155 P CB 0.960 32.231 31.700 -0.716 0.000 1.154 156 L N 1.016 122.116 121.223 -0.205 0.000 2.290 156 L HA 0.237 4.577 4.340 -0.000 0.000 0.284 156 L C 0.727 177.617 176.870 0.033 0.000 1.078 156 L CA -0.875 53.971 54.840 0.010 0.000 0.815 156 L CB 0.185 42.239 42.059 -0.008 0.000 1.162 156 L HN 0.209 nan 8.230 nan 0.000 0.435 157 I N 2.650 123.283 120.570 0.105 0.000 2.696 157 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 157 I C 1.527 177.658 176.117 0.023 0.000 1.129 157 I CA 0.657 61.941 61.300 -0.028 0.000 1.410 157 I CB 1.153 38.993 38.000 -0.267 0.000 1.399 157 I HN 0.804 nan 8.210 nan 0.000 0.579 158 S N 1.613 117.370 115.700 0.095 0.000 3.011 158 S HA -0.140 4.330 4.470 -0.000 0.000 0.278 158 S C 0.575 175.274 174.600 0.165 0.000 1.300 158 S CA 0.879 59.172 58.200 0.156 0.000 1.248 158 S CB -1.281 61.886 63.200 -0.056 0.000 1.517 158 S HN 0.449 nan 8.310 nan 0.000 0.685 159 V N 0.793 120.767 119.914 0.099 0.000 3.697 159 V HA 0.550 4.670 4.120 -0.000 0.000 0.285 159 V C 1.756 177.896 176.094 0.076 0.000 1.041 159 V CA 0.680 63.021 62.300 0.068 0.000 1.045 159 V CB 0.202 32.038 31.823 0.022 0.000 1.227 159 V HN 1.097 nan 8.190 nan 0.000 0.448 160 G N 0.845 109.672 108.800 0.046 0.000 2.564 160 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 160 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 160 G C 0.628 175.552 174.900 0.039 0.000 1.242 160 G CA 0.710 45.830 45.100 0.033 0.000 0.951 160 G HN 1.536 nan 8.290 nan 0.000 0.564 161 I N -2.765 117.793 120.570 -0.020 0.000 2.462 161 I HA -0.082 4.088 4.170 -0.000 0.000 0.259 161 I C 2.232 178.355 176.117 0.010 0.000 1.156 161 I CA 2.519 63.784 61.300 -0.058 0.000 1.417 161 I CB -0.451 37.435 38.000 -0.191 0.000 1.088 161 I HN 0.262 nan 8.210 nan 0.000 0.442 162 F N 1.945 121.892 119.950 -0.004 0.000 2.780 162 F HA 0.201 4.728 4.527 0.000 0.000 0.299 162 F C 0.960 176.755 175.800 -0.008 0.000 1.146 162 F CA -0.625 57.369 58.000 -0.010 0.000 1.428 162 F CB -0.604 38.385 39.000 -0.019 0.000 1.115 162 F HN 0.117 nan 8.300 nan 0.000 0.583 163 K N 0.497 121.008 120.400 0.185 0.000 4.007 163 K HA -0.130 4.190 4.320 -0.000 0.000 0.279 163 K C -1.100 175.543 176.600 0.071 0.000 0.919 163 K CA 0.045 56.391 56.287 0.099 0.000 0.800 163 K CB -1.889 30.657 32.500 0.078 0.000 1.572 163 K HN -0.006 nan 8.250 nan 0.000 0.443 164 V N 1.268 121.219 119.914 0.062 0.000 2.735 164 V HA 0.280 4.400 4.120 -0.000 0.000 0.310 164 V C 0.452 176.563 176.094 0.027 0.000 1.061 164 V CA -1.209 61.110 62.300 0.031 0.000 0.913 164 V CB 2.021 33.854 31.823 0.017 0.000 1.005 164 V HN 0.198 nan 8.190 nan 0.000 0.428 165 K N 2.373 122.784 120.400 0.018 0.000 2.448 165 K HA 0.180 4.500 4.320 -0.000 0.000 0.278 165 K C 1.037 177.641 176.600 0.006 0.000 1.009 165 K CA -0.018 56.277 56.287 0.014 0.000 0.995 165 K CB 1.268 33.776 32.500 0.013 0.000 0.917 165 K HN 0.603 nan 8.250 nan 0.000 0.481 166 L N 3.010 124.232 121.223 -0.002 0.000 1.971 166 L HA -0.325 4.015 4.340 -0.000 0.000 0.215 166 L C 1.795 178.625 176.870 -0.066 0.000 1.072 166 L CA 1.762 56.586 54.840 -0.027 0.000 0.758 166 L CB -0.148 41.894 42.059 -0.029 0.000 0.889 166 L HN 0.665 nan 8.230 nan 0.000 0.433 167 E N -0.764 119.412 120.200 -0.039 0.000 2.172 167 E HA -0.311 4.039 4.350 -0.000 0.000 0.213 167 E C 1.878 178.447 176.600 -0.051 0.000 1.051 167 E CA 2.414 58.803 56.400 -0.019 0.000 0.860 167 E CB -0.486 29.268 29.700 0.089 0.000 0.755 167 E HN 0.494 nan 8.360 nan 0.000 0.462 168 V N -0.493 119.412 119.914 -0.014 0.000 2.346 168 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 168 V C 2.258 178.355 176.094 0.005 0.000 1.037 168 V CA 1.616 63.918 62.300 0.003 0.000 1.029 168 V CB -0.761 31.072 31.823 0.017 0.000 0.663 168 V HN 0.239 nan 8.190 nan 0.000 0.454 169 S N 0.183 115.896 115.700 0.022 0.000 2.370 169 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 169 S C 1.952 176.545 174.600 -0.010 0.000 1.033 169 S CA 1.864 60.128 58.200 0.107 0.000 1.011 169 S CB -0.393 62.874 63.200 0.111 0.000 0.852 169 S HN 0.398 nan 8.310 nan 0.000 0.457 170 L N 1.960 123.096 121.223 -0.145 0.000 1.976 170 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 170 L C 2.491 179.178 176.870 -0.305 0.000 1.071 170 L CA 2.331 56.988 54.840 -0.305 0.000 0.746 170 L CB -1.549 40.181 42.059 -0.548 0.000 0.890 170 L HN 0.330 nan 8.230 nan 0.000 0.432 171 Q N -0.875 118.789 119.800 -0.227 0.000 2.084 171 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 171 Q C 2.461 178.434 176.000 -0.044 0.000 0.978 171 Q CA 2.311 58.077 55.803 -0.062 0.000 0.844 171 Q CB -1.197 27.580 28.738 0.064 0.000 0.898 171 Q HN 0.629 nan 8.270 nan 0.000 0.426 172 c N -0.180 118.405 118.600 -0.024 0.000 2.393 172 c HA -0.179 4.391 4.570 -0.000 0.000 0.276 172 c C 2.678 176.691 174.090 -0.127 0.000 1.215 172 c CA 1.185 57.525 56.329 0.017 0.000 1.743 172 c CB -1.378 41.216 42.510 0.139 0.000 2.044 172 c HN 0.729 nan 8.230 nan 0.000 0.464 173 L N 0.120 121.073 121.223 -0.450 0.000 1.956 173 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 173 L C 2.501 179.167 176.870 -0.340 0.000 1.073 173 L CA 1.998 56.303 54.840 -0.891 0.000 0.762 173 L CB -0.553 40.915 42.059 -0.985 0.000 0.889 173 L HN 0.404 nan 8.230 nan 0.000 0.433 174 L N -0.272 120.843 121.223 -0.180 0.000 2.043 174 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 174 L C 2.747 179.614 176.870 -0.006 0.000 1.075 174 L CA 1.726 56.549 54.840 -0.029 0.000 0.752 174 L CB -0.674 41.415 42.059 0.050 0.000 0.891 174 L HN 0.315 nan 8.230 nan 0.000 0.432 175 K N -0.649 119.745 120.400 -0.009 0.000 2.032 175 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 175 K C 2.074 178.683 176.600 0.014 0.000 1.048 175 K CA 2.028 58.324 56.287 0.015 0.000 0.927 175 K CB -0.232 32.281 32.500 0.021 0.000 0.712 175 K HN 0.372 nan 8.250 nan 0.000 0.441 176 T N 0.629 115.186 114.554 0.005 0.000 2.852 176 T HA -0.020 4.330 4.350 -0.000 0.000 0.256 176 T C 1.262 175.980 174.700 0.031 0.000 1.038 176 T CA 0.591 62.713 62.100 0.036 0.000 1.141 176 T CB 0.106 69.027 68.868 0.088 0.000 0.869 176 T HN -0.099 nan 8.240 nan 0.000 0.439 177 V N 4.165 124.083 119.914 0.006 0.000 2.670 177 V HA 0.022 4.142 4.120 -0.000 0.000 0.344 177 V C 2.294 178.392 176.094 0.008 0.000 1.648 177 V CA 0.628 62.933 62.300 0.009 0.000 1.673 177 V CB -1.917 29.899 31.823 -0.013 0.000 1.382 177 V HN 0.730 nan 8.190 nan 0.000 0.503 178 T N -1.405 113.159 114.554 0.018 0.000 2.701 178 T HA -0.302 4.048 4.350 -0.000 0.000 0.265 178 T C 0.732 175.444 174.700 0.021 0.000 1.032 178 T CA 2.177 64.291 62.100 0.022 0.000 1.158 178 T CB -0.160 68.722 68.868 0.023 0.000 0.854 178 T HN 0.562 nan 8.240 nan 0.000 0.463 179 D N -0.156 120.255 120.400 0.017 0.000 2.445 179 D HA 0.483 5.123 4.640 -0.000 0.000 0.236 179 D C -0.711 175.596 176.300 0.012 0.000 1.315 179 D CA -0.535 53.474 54.000 0.015 0.000 0.924 179 D CB 0.657 41.466 40.800 0.015 0.000 1.447 179 D HN 0.603 nan 8.370 nan 0.000 0.532 180 R N 1.830 122.334 120.500 0.008 0.000 3.112 180 R HA 0.258 4.598 4.340 -0.000 0.000 0.271 180 R C -1.670 174.630 176.300 -0.001 0.000 1.008 180 R CA -0.635 55.469 56.100 0.006 0.000 0.903 180 R CB 0.722 31.027 30.300 0.009 0.000 1.267 180 R HN 0.116 nan 8.270 nan 0.000 0.514 181 D N 2.174 122.574 120.400 -0.001 0.000 2.304 181 D HA 0.423 5.063 4.640 -0.000 0.000 0.250 181 D C -0.779 175.514 176.300 -0.012 0.000 1.107 181 D CA -0.012 53.984 54.000 -0.006 0.000 0.885 181 D CB 1.255 42.057 40.800 0.003 0.000 1.192 181 D HN 0.258 nan 8.370 nan 0.000 0.436 182 L N 1.939 123.143 121.223 -0.032 0.000 2.434 182 L HA 0.471 4.811 4.340 -0.000 0.000 0.260 182 L C -1.750 175.079 176.870 -0.068 0.000 0.983 182 L CA -0.543 54.269 54.840 -0.046 0.000 0.820 182 L CB 2.199 44.215 42.059 -0.072 0.000 1.361 182 L HN 0.314 nan 8.230 nan 0.000 0.410 183 N N 3.307 121.989 118.700 -0.031 0.000 2.573 183 N HA 0.446 5.186 4.740 -0.000 0.000 0.262 183 N C -1.400 174.135 175.510 0.042 0.000 1.029 183 N CA -0.252 52.822 53.050 0.040 0.000 0.882 183 N CB 2.275 40.793 38.487 0.053 0.000 1.204 183 N HN 0.320 nan 8.380 nan 0.000 0.519 184 V N 2.999 122.853 119.914 -0.101 0.000 2.532 184 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 184 V C -0.188 176.021 176.094 0.191 0.000 1.041 184 V CA -0.707 61.544 62.300 -0.082 0.000 0.926 184 V CB 0.728 32.297 31.823 -0.423 0.000 0.992 184 V HN 0.489 nan 8.190 nan 0.000 0.457 185 F N 3.756 123.739 119.950 0.054 0.000 2.588 185 F HA 0.969 5.496 4.527 0.000 0.000 0.314 185 F C -0.573 175.251 175.800 0.041 0.000 1.069 185 F CA -1.038 57.035 58.000 0.123 0.000 0.931 185 F CB 1.716 40.749 39.000 0.056 0.000 1.260 185 F HN 0.399 nan 8.300 nan 0.000 0.465 186 V N -0.126 119.877 119.914 0.148 0.000 3.158 186 V HA 0.534 4.654 4.120 -0.000 0.000 0.311 186 V C -1.048 175.123 176.094 0.127 0.000 1.181 186 V CA -0.527 61.739 62.300 -0.056 0.000 1.054 186 V CB 1.592 33.453 31.823 0.063 0.000 1.085 186 V HN 0.946 nan 8.190 nan 0.000 0.446 187 Y N -0.113 120.259 120.300 0.121 0.000 2.447 187 Y HA 0.319 4.869 4.550 0.000 0.000 0.286 187 Y C 1.818 177.747 175.900 0.049 0.000 1.153 187 Y CA 0.483 58.650 58.100 0.111 0.000 1.241 187 Y CB -0.642 37.877 38.460 0.099 0.000 1.284 187 Y HN 0.709 nan 8.280 nan 0.000 0.520 188 T N 1.869 116.543 114.554 0.200 0.000 2.734 188 T HA -0.041 4.309 4.350 -0.000 0.000 0.314 188 T C 0.755 175.471 174.700 0.028 0.000 1.057 188 T CA 0.072 62.229 62.100 0.095 0.000 1.047 188 T CB 0.449 69.353 68.868 0.060 0.000 0.991 188 T HN 0.153 nan 8.240 nan 0.000 0.540 189 D N 0.387 120.788 120.400 0.002 0.000 2.085 189 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 189 D C 2.243 178.520 176.300 -0.038 0.000 0.981 189 D CA 1.186 55.164 54.000 -0.037 0.000 0.834 189 D CB -0.201 40.580 40.800 -0.031 0.000 0.992 189 D HN 0.543 nan 8.370 nan 0.000 0.457 190 Q N 0.609 120.401 119.800 -0.013 0.000 2.242 190 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 190 Q C 1.942 177.937 176.000 -0.009 0.000 0.992 190 Q CA 1.396 57.194 55.803 -0.008 0.000 0.889 190 Q CB 0.042 28.782 28.738 0.003 0.000 0.913 190 Q HN 0.394 nan 8.270 nan 0.000 0.422 191 E N -0.285 119.912 120.200 -0.005 0.000 2.016 191 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 191 E C 2.003 178.597 176.600 -0.009 0.000 0.985 191 E CA 0.548 56.950 56.400 0.003 0.000 0.802 191 E CB -0.093 29.619 29.700 0.020 0.000 0.762 191 E HN 0.201 nan 8.360 nan 0.000 0.448 192 R N 0.708 121.159 120.500 -0.082 0.000 2.113 192 R HA -0.204 4.136 4.340 -0.000 0.000 0.244 192 R C 2.282 178.517 176.300 -0.109 0.000 1.142 192 R CA 1.609 57.561 56.100 -0.246 0.000 0.953 192 R CB -0.325 29.681 30.300 -0.490 0.000 0.860 192 R HN 0.063 nan 8.270 nan 0.000 0.438 193 V N 0.138 120.008 119.914 -0.074 0.000 2.261 193 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 193 V C 2.231 178.335 176.094 0.016 0.000 1.047 193 V CA 2.373 64.663 62.300 -0.016 0.000 1.015 193 V CB -0.664 31.148 31.823 -0.017 0.000 0.642 193 V HN 0.502 nan 8.190 nan 0.000 0.446 194 T N 0.304 114.864 114.554 0.009 0.000 2.737 194 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 194 T C 1.793 176.504 174.700 0.019 0.000 1.040 194 T CA 1.856 63.965 62.100 0.014 0.000 1.142 194 T CB -0.336 68.537 68.868 0.007 0.000 0.861 194 T HN 0.349 nan 8.240 nan 0.000 0.456 195 I N 0.777 121.362 120.570 0.025 0.000 2.179 195 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 195 I C 2.696 178.832 176.117 0.032 0.000 1.088 195 I CA 1.394 62.693 61.300 -0.002 0.000 1.357 195 I CB -0.354 37.673 38.000 0.044 0.000 1.051 195 I HN 0.274 nan 8.210 nan 0.000 0.409 196 E N 0.976 121.219 120.200 0.072 0.000 2.086 196 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 196 E C 1.637 178.260 176.600 0.039 0.000 1.012 196 E CA 1.652 58.073 56.400 0.036 0.000 0.812 196 E CB -0.180 29.589 29.700 0.115 0.000 0.743 196 E HN 0.508 nan 8.360 nan 0.000 0.453 197 N N 0.012 118.730 118.700 0.030 0.000 2.550 197 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 197 N C 1.348 176.826 175.510 -0.053 0.000 1.110 197 N CA 0.483 53.532 53.050 -0.002 0.000 0.912 197 N CB -0.218 38.265 38.487 -0.007 0.000 0.968 197 N HN 0.168 nan 8.380 nan 0.000 0.448 198 F N 0.791 120.596 119.950 -0.241 0.000 2.146 198 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 198 F C 1.454 176.944 175.800 -0.516 0.000 1.096 198 F CA 1.124 58.862 58.000 -0.436 0.000 1.275 198 F CB -0.143 38.457 39.000 -0.665 0.000 1.008 198 F HN -0.168 nan 8.300 nan 0.000 0.480 199 F N 0.036 119.921 119.950 -0.108 0.000 2.661 199 F HA -0.018 4.509 4.527 0.000 0.000 0.298 199 F C 1.951 177.690 175.800 -0.102 0.000 1.137 199 F CA 0.888 58.805 58.000 -0.137 0.000 1.454 199 F CB -0.505 38.322 39.000 -0.288 0.000 1.103 199 F HN 0.077 nan 8.300 nan 0.000 0.577 200 N N -1.522 117.175 118.700 -0.005 0.000 3.326 200 N HA 0.383 5.123 4.740 -0.000 0.000 0.234 200 N C 0.660 176.144 175.510 -0.043 0.000 1.050 200 N CA 0.698 53.757 53.050 0.014 0.000 1.141 200 N CB 0.856 39.371 38.487 0.047 0.000 1.551 200 N HN 0.159 nan 8.380 nan 0.000 0.630 201 G N 0.000 108.769 108.800 -0.052 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 45.066 45.100 -0.056 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925