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 2a0q_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXXQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcXXXKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.143 176.117 0.043 0.000 1.063 16 I CA 0.000 61.323 61.300 0.038 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 17 V N 4.446 124.390 119.914 0.049 0.000 2.448 17 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 17 V C 0.455 176.574 176.094 0.043 0.000 1.025 17 V CA -0.474 61.854 62.300 0.047 0.000 0.859 17 V CB 1.453 33.308 31.823 0.052 0.000 0.988 17 V HN 0.881 nan 8.190 nan 0.000 0.431 18 E N 2.014 122.234 120.200 0.033 0.000 2.269 18 E HA -0.209 4.141 4.350 -0.000 0.000 0.223 18 E C 0.748 177.364 176.600 0.027 0.000 1.244 18 E CA 0.531 56.948 56.400 0.028 0.000 0.713 18 E CB -0.719 29.000 29.700 0.031 0.000 1.178 18 E HN 0.927 nan 8.360 nan 0.000 0.370 19 G N 0.248 109.058 108.800 0.016 0.000 2.532 19 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 19 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 19 G C -0.033 174.863 174.900 -0.007 0.000 1.349 19 G CA 0.170 45.273 45.100 0.005 0.000 1.038 19 G HN 0.222 nan 8.290 nan 0.000 0.518 20 S N -0.848 114.840 115.700 -0.020 0.000 2.648 20 S HA 0.513 4.982 4.470 -0.000 0.000 0.305 20 S C -1.208 173.365 174.600 -0.047 0.000 1.094 20 S CA -0.906 57.282 58.200 -0.021 0.000 0.983 20 S CB 2.028 65.223 63.200 -0.009 0.000 1.101 20 S HN 0.415 nan 8.310 nan 0.000 0.514 21 D N 1.536 121.915 120.400 -0.036 0.000 2.424 21 D HA 0.477 5.117 4.640 -0.000 0.000 0.244 21 D C 0.358 176.632 176.300 -0.044 0.000 1.134 21 D CA 0.251 54.221 54.000 -0.050 0.000 0.881 21 D CB 0.947 41.740 40.800 -0.013 0.000 1.191 21 D HN 0.794 nan 8.370 nan 0.000 0.445 22 A N 2.751 125.527 122.820 -0.075 0.000 2.351 22 A HA 0.246 4.566 4.320 -0.000 0.000 0.257 22 A C 0.442 178.077 177.584 0.085 0.000 1.087 22 A CA -0.417 51.592 52.037 -0.046 0.000 0.798 22 A CB 0.399 19.327 19.000 -0.120 0.000 1.033 22 A HN 0.527 nan 8.150 nan 0.000 0.488 23 E N 0.437 120.651 120.200 0.023 0.000 2.349 23 E HA 0.333 4.682 4.350 -0.000 0.000 0.262 23 E C -0.505 176.071 176.600 -0.041 0.000 1.088 23 E CA -0.361 56.045 56.400 0.010 0.000 0.899 23 E CB 0.919 30.597 29.700 -0.037 0.000 1.044 23 E HN 0.568 nan 8.360 nan 0.000 0.420 24 I N 1.758 122.209 120.570 -0.199 0.000 2.752 24 I HA -0.072 4.097 4.170 -0.000 0.000 0.289 24 I C 1.385 177.425 176.117 -0.129 0.000 1.197 24 I CA 0.966 62.066 61.300 -0.333 0.000 1.432 24 I CB 0.015 37.825 38.000 -0.317 0.000 1.359 24 I HN 0.905 nan 8.210 nan 0.000 0.571 25 G N 5.132 113.894 108.800 -0.064 0.000 2.168 25 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 25 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 25 G C 0.865 175.595 174.900 -0.283 0.000 0.997 25 G CA 0.628 45.642 45.100 -0.143 0.000 0.708 25 G HN 0.726 nan 8.290 nan 0.000 0.520 26 M N -0.092 119.349 119.600 -0.265 0.000 2.319 26 M HA 0.223 4.703 4.480 -0.000 0.000 0.265 26 M C 1.405 177.318 176.300 -0.646 0.000 1.068 26 M CA 1.855 56.937 55.300 -0.364 0.000 1.118 26 M CB 0.288 32.743 32.600 -0.242 0.000 1.395 26 M HN 0.364 nan 8.290 nan 0.000 0.435 27 S N 0.552 115.839 115.700 -0.689 0.000 2.235 27 S HA 0.334 4.804 4.470 -0.000 0.000 0.152 27 S C -1.971 172.007 174.600 -1.037 0.000 1.649 27 S CA -1.267 56.271 58.200 -1.104 0.000 1.277 27 S CB 0.583 63.418 63.200 -0.610 0.000 1.299 27 S HN 0.220 nan 8.310 nan 0.000 0.388 28 P HA 0.010 nan 4.420 nan 0.000 0.231 28 P C 0.552 177.694 177.300 -0.264 0.000 1.158 28 P CA 0.514 63.309 63.100 -0.509 0.000 0.763 28 P CB -0.323 31.152 31.700 -0.375 0.000 0.805 29 W N -1.216 120.069 121.300 -0.024 0.000 3.278 29 W HA 0.474 5.134 4.660 -0.000 0.000 0.308 29 W C 0.541 177.081 176.519 0.035 0.000 1.253 29 W CA -0.757 56.583 57.345 -0.008 0.000 1.759 29 W CB -1.321 28.123 29.460 -0.026 0.000 1.093 29 W HN -0.179 nan 8.180 nan 0.000 0.648 30 Q N 2.177 121.989 119.800 0.021 0.000 2.300 30 Q HA 0.295 4.635 4.340 -0.000 0.000 0.280 30 Q C -0.653 175.457 176.000 0.183 0.000 1.033 30 Q CA 0.378 56.252 55.803 0.118 0.000 0.903 30 Q CB 0.862 29.619 28.738 0.030 0.000 1.195 30 Q HN 0.133 nan 8.270 nan 0.000 0.386 31 V N 5.153 125.195 119.914 0.214 0.000 2.823 31 V HA 0.513 4.633 4.120 -0.000 0.000 0.312 31 V C -0.454 175.765 176.094 0.209 0.000 1.072 31 V CA -0.839 61.581 62.300 0.200 0.000 0.937 31 V CB 2.173 34.101 31.823 0.174 0.000 1.013 31 V HN 0.844 nan 8.190 nan 0.000 0.430 32 M N 4.345 124.059 119.600 0.190 0.000 2.181 32 M HA 0.519 4.999 4.480 -0.000 0.000 0.323 32 M C -1.204 175.145 176.300 0.082 0.000 1.004 32 M CA -0.628 54.732 55.300 0.100 0.000 0.941 32 M CB 1.820 34.476 32.600 0.093 0.000 1.579 32 M HN 0.474 nan 8.290 nan 0.000 0.427 33 L N 4.298 125.492 121.223 -0.050 0.000 2.264 33 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 33 L C -1.775 175.015 176.870 -0.134 0.000 1.044 33 L CA 0.293 55.132 54.840 -0.002 0.000 0.807 33 L CB 0.326 42.380 42.059 -0.009 0.000 1.192 33 L HN 0.484 nan 8.230 nan 0.000 0.425 34 F N 4.187 124.127 119.950 -0.016 0.000 2.522 34 F HA 0.589 5.116 4.527 -0.000 0.000 0.324 34 F C 0.690 176.478 175.800 -0.019 0.000 1.077 34 F CA -0.620 57.364 58.000 -0.026 0.000 0.944 34 F CB 1.591 40.568 39.000 -0.038 0.000 1.175 34 F HN 0.530 nan 8.300 nan 0.000 0.468 35 R N 0.309 120.921 120.500 0.186 0.000 2.879 35 R HA 0.264 4.604 4.340 -0.000 0.000 0.219 35 R C 0.079 176.450 176.300 0.119 0.000 1.167 35 R CA -0.358 55.806 56.100 0.106 0.000 1.062 35 R CB 0.342 30.683 30.300 0.068 0.000 1.093 35 R HN 0.604 nan 8.270 nan 0.000 0.510 36 S N 1.567 117.279 115.700 0.021 0.000 2.481 36 S HA 0.174 4.644 4.470 -0.000 0.000 0.282 36 S C -1.784 172.825 174.600 0.014 0.000 1.243 36 S CA -1.503 56.704 58.200 0.012 0.000 1.078 36 S CB 0.237 63.438 63.200 0.001 0.000 0.916 36 S HN 0.408 nan 8.310 nan 0.000 0.495 37 P HA 0.098 nan 4.420 nan 0.000 0.272 37 P C -0.650 176.673 177.300 0.038 0.000 1.240 37 P CA -0.497 62.614 63.100 0.019 0.000 0.791 37 P CB 0.377 32.087 31.700 0.017 0.000 0.978 38 Q N 0.818 120.641 119.800 0.038 0.000 2.297 38 Q HA 0.134 4.474 4.340 -0.000 0.000 0.267 38 Q C -0.361 175.719 176.000 0.135 0.000 1.006 38 Q CA 0.358 56.205 55.803 0.073 0.000 0.896 38 Q CB 0.374 29.122 28.738 0.015 0.000 1.186 38 Q HN 0.459 nan 8.270 nan 0.000 0.392 39 E N 4.218 124.563 120.200 0.241 0.000 2.397 39 E HA 0.125 4.475 4.350 -0.000 0.000 0.293 39 E C -1.877 174.764 176.600 0.069 0.000 0.930 39 E CA -0.727 55.768 56.400 0.159 0.000 0.793 39 E CB 1.009 30.747 29.700 0.063 0.000 1.259 39 E HN 0.554 nan 8.360 nan 0.000 0.406 40 L N 6.089 127.197 121.223 -0.191 0.000 2.433 40 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 40 L C -0.042 176.624 176.870 -0.339 0.000 1.128 40 L CA 0.562 54.960 54.840 -0.737 0.000 0.875 40 L CB 0.277 41.908 42.059 -0.714 0.000 1.171 40 L HN 0.823 nan 8.230 nan 0.000 0.463 41 L N 3.836 124.880 121.223 -0.298 0.000 2.145 41 L HA 0.158 4.498 4.340 -0.000 0.000 0.201 41 L C 0.515 177.322 176.870 -0.106 0.000 1.075 41 L CA 0.382 55.140 54.840 -0.136 0.000 0.773 41 L CB 0.022 42.030 42.059 -0.084 0.000 0.936 41 L HN 0.620 nan 8.230 nan 0.000 0.451 42 c N -2.104 116.419 118.600 -0.128 0.000 3.314 42 c HA 0.622 5.192 4.570 -0.000 0.000 0.344 42 c C 0.411 174.487 174.090 -0.023 0.000 1.461 42 c CA -1.036 55.258 56.329 -0.058 0.000 1.249 42 c CB 1.014 43.483 42.510 -0.067 0.000 1.632 42 c HN 0.422 nan 8.230 nan 0.000 0.452 43 G N -0.064 108.766 108.800 0.050 0.000 2.535 43 G HA2 0.856 4.816 3.960 -0.000 0.000 0.303 43 G HA3 0.856 4.816 3.960 -0.000 0.000 0.303 43 G C -0.670 174.289 174.900 0.099 0.000 1.237 43 G CA 0.430 45.599 45.100 0.116 0.000 0.986 43 G HN 1.615 nan 8.290 nan 0.000 0.494 44 A N -1.019 121.885 122.820 0.140 0.000 2.511 44 A HA 0.846 5.166 4.320 -0.000 0.000 0.293 44 A C -0.435 177.259 177.584 0.185 0.000 1.098 44 A CA 0.170 52.292 52.037 0.143 0.000 0.643 44 A CB 1.008 20.083 19.000 0.124 0.000 1.302 44 A HN 2.116 nan 8.150 nan 0.000 0.446 45 S N -0.707 115.107 115.700 0.191 0.000 2.564 45 S HA 0.696 5.166 4.470 -0.000 0.000 0.274 45 S C -1.300 173.425 174.600 0.209 0.000 1.124 45 S CA -0.577 57.761 58.200 0.229 0.000 0.869 45 S CB 1.427 64.757 63.200 0.217 0.000 1.105 45 S HN 1.838 nan 8.310 nan 0.000 0.472 46 L N 2.925 124.290 121.223 0.237 0.000 2.265 46 L HA 0.577 4.916 4.340 -0.000 0.000 0.288 46 L C 0.467 177.425 176.870 0.148 0.000 1.058 46 L CA -0.389 54.570 54.840 0.198 0.000 0.809 46 L CB 0.575 42.751 42.059 0.195 0.000 1.179 46 L HN 0.865 nan 8.230 nan 0.000 0.429 47 I N 1.033 121.691 120.570 0.148 0.000 4.139 47 I HA 0.426 4.595 4.170 -0.000 0.000 0.335 47 I C 0.291 176.475 176.117 0.112 0.000 1.327 47 I CA 0.240 61.593 61.300 0.089 0.000 1.112 47 I CB 0.021 38.068 38.000 0.078 0.000 1.058 47 I HN 0.595 nan 8.210 nan 0.000 0.396 48 S N 0.495 116.321 115.700 0.210 0.000 2.683 48 S HA 0.158 4.628 4.470 -0.000 0.000 0.269 48 S C -0.210 174.640 174.600 0.417 0.000 1.165 48 S CA -0.005 58.381 58.200 0.309 0.000 0.840 48 S CB 0.818 64.200 63.200 0.303 0.000 1.169 48 S HN 0.249 nan 8.310 nan 0.000 0.490 49 D N -0.268 120.363 120.400 0.385 0.000 2.363 49 D HA 0.084 4.724 4.640 -0.000 0.000 0.220 49 D C 1.069 177.422 176.300 0.087 0.000 0.994 49 D CA 0.384 54.496 54.000 0.187 0.000 0.890 49 D CB -0.080 40.585 40.800 -0.226 0.000 0.906 49 D HN 0.432 nan 8.370 nan 0.000 0.530 50 R N -1.515 119.033 120.500 0.080 0.000 2.541 50 R HA 0.154 4.494 4.340 -0.000 0.000 0.332 50 R C -0.839 175.224 176.300 -0.394 0.000 0.951 50 R CA -0.226 55.778 56.100 -0.159 0.000 1.136 50 R CB 0.634 30.788 30.300 -0.243 0.000 1.449 50 R HN 0.065 nan 8.270 nan 0.000 0.531 51 W N 0.450 121.763 121.300 0.022 0.000 2.702 51 W HA 0.499 5.159 4.660 -0.000 0.000 0.331 51 W C -0.444 176.101 176.519 0.043 0.000 1.049 51 W CA -0.650 56.694 57.345 -0.002 0.000 1.230 51 W CB 1.771 31.190 29.460 -0.068 0.000 1.408 51 W HN -0.394 nan 8.180 nan 0.000 0.492 52 V N 4.641 124.724 119.914 0.282 0.000 2.540 52 V HA 0.430 4.549 4.120 -0.000 0.000 0.302 52 V C -0.909 175.326 176.094 0.235 0.000 1.035 52 V CA -1.066 61.365 62.300 0.218 0.000 0.873 52 V CB 1.623 33.538 31.823 0.152 0.000 0.992 52 V HN 0.354 nan 8.190 nan 0.000 0.428 53 L N 4.444 125.789 121.223 0.203 0.000 2.309 53 L HA 0.881 5.221 4.340 -0.000 0.000 0.282 53 L C 0.010 176.980 176.870 0.167 0.000 1.036 53 L CA 1.006 55.963 54.840 0.195 0.000 0.806 53 L CB 1.786 43.950 42.059 0.175 0.000 1.220 53 L HN 0.875 nan 8.230 nan 0.000 0.429 54 T N 2.791 117.437 114.554 0.152 0.000 2.645 54 T HA 0.804 5.153 4.350 -0.000 0.000 0.300 54 T C -1.414 173.316 174.700 0.051 0.000 1.210 54 T CA -0.039 62.117 62.100 0.092 0.000 1.034 54 T CB 1.029 69.931 68.868 0.057 0.000 1.537 54 T HN 0.854 nan 8.240 nan 0.000 0.492 55 A N 0.546 123.339 122.820 -0.045 0.000 2.309 55 A HA 0.729 5.048 4.320 -0.000 0.000 0.298 55 A C 1.448 178.896 177.584 -0.226 0.000 1.165 55 A CA 0.248 52.213 52.037 -0.120 0.000 0.821 55 A CB 0.375 19.245 19.000 -0.215 0.000 1.102 55 A HN 1.202 nan 8.150 nan 0.000 0.500 56 A N 1.349 123.994 122.820 -0.292 0.000 1.972 56 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 56 A C 1.756 179.068 177.584 -0.454 0.000 1.169 56 A CA 1.776 53.511 52.037 -0.503 0.000 0.635 56 A CB -0.972 17.368 19.000 -1.100 0.000 0.810 56 A HN 1.087 nan 8.150 nan 0.000 0.446 57 H N -1.971 116.940 119.070 -0.265 0.000 2.545 57 H HA -0.038 4.518 4.556 -0.000 0.000 0.282 57 H C 1.670 176.994 175.328 -0.007 0.000 1.020 57 H CA 1.252 57.299 56.048 -0.002 0.000 1.243 57 H CB -0.702 29.150 29.762 0.150 0.000 1.377 57 H HN 0.426 nan 8.280 nan 0.000 0.581 58 c N 1.116 119.474 118.600 -0.404 0.000 2.468 58 c HA 0.231 4.800 4.570 -0.000 0.000 0.277 58 c C 1.477 175.504 174.090 -0.106 0.000 1.400 58 c CA -0.181 56.000 56.329 -0.246 0.000 1.770 58 c CB -0.609 41.750 42.510 -0.251 0.000 1.905 58 c HN 0.345 nan 8.230 nan 0.000 0.519 59 L N 0.291 121.454 121.223 -0.100 0.000 2.331 59 L HA 0.435 4.775 4.340 -0.000 0.000 0.268 59 L C 0.704 177.550 176.870 -0.040 0.000 1.015 59 L CA -0.168 54.639 54.840 -0.055 0.000 0.807 59 L CB 1.158 43.192 42.059 -0.041 0.000 1.293 59 L HN 0.114 nan 8.230 nan 0.000 0.451 60 T N -3.371 111.173 114.554 -0.017 0.000 2.881 60 T HA 0.227 4.577 4.350 -0.000 0.000 0.278 60 T C 0.736 175.424 174.700 -0.021 0.000 0.982 60 T CA -0.628 61.459 62.100 -0.021 0.000 0.989 60 T CB 1.393 70.251 68.868 -0.018 0.000 1.058 60 T HN 0.544 nan 8.240 nan 0.000 0.529 61 E N 0.896 121.078 120.200 -0.030 0.000 2.130 61 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 61 E C 1.700 178.290 176.600 -0.017 0.000 0.998 61 E CA 1.716 58.099 56.400 -0.029 0.000 0.806 61 E CB -0.605 29.069 29.700 -0.043 0.000 0.738 61 E HN 0.782 nan 8.360 nan 0.000 0.459 62 N N 0.590 119.282 118.700 -0.014 0.000 2.515 62 N HA -0.053 4.686 4.740 -0.000 0.000 0.185 62 N C 0.320 175.829 175.510 -0.003 0.000 1.109 62 N CA 0.786 53.831 53.050 -0.009 0.000 0.903 62 N CB 0.245 38.727 38.487 -0.009 0.000 0.969 62 N HN 0.106 nan 8.380 nan 0.000 0.450 63 D N -0.053 120.346 120.400 -0.001 0.000 2.349 63 D HA 0.130 4.770 4.640 -0.000 0.000 0.215 63 D C 0.292 176.602 176.300 0.018 0.000 1.016 63 D CA 0.413 54.416 54.000 0.005 0.000 0.870 63 D CB 0.559 41.360 40.800 0.002 0.000 0.917 63 D HN 0.253 nan 8.370 nan 0.000 0.524 64 L N 0.203 121.437 121.223 0.019 0.000 2.257 64 L HA 0.608 4.948 4.340 -0.000 0.000 0.257 64 L C -0.468 176.427 176.870 0.043 0.000 1.033 64 L CA -1.130 53.734 54.840 0.041 0.000 0.835 64 L CB 2.341 44.422 42.059 0.037 0.000 1.398 64 L HN -0.197 nan 8.230 nan 0.000 0.429 65 L N -0.276 120.993 121.223 0.076 0.000 2.622 65 L HA 0.898 5.238 4.340 -0.000 0.000 0.258 65 L C -1.460 175.484 176.870 0.123 0.000 0.996 65 L CA -0.830 54.047 54.840 0.063 0.000 0.858 65 L CB 2.153 44.225 42.059 0.022 0.000 1.449 65 L HN 0.467 nan 8.230 nan 0.000 0.411 66 V N -0.581 119.393 119.914 0.100 0.000 2.864 66 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 66 V C -0.627 175.538 176.094 0.120 0.000 1.073 66 V CA -0.740 61.650 62.300 0.150 0.000 0.956 66 V CB 2.023 33.914 31.823 0.114 0.000 1.023 66 V HN 0.947 nan 8.190 nan 0.000 0.435 67 R N 2.954 123.556 120.500 0.171 0.000 2.480 67 R HA 0.738 5.077 4.340 -0.000 0.000 0.306 67 R C -1.330 175.041 176.300 0.118 0.000 0.958 67 R CA -0.556 55.601 56.100 0.095 0.000 0.861 67 R CB 2.097 32.429 30.300 0.054 0.000 1.171 67 R HN 0.796 nan 8.270 nan 0.000 0.445 68 I N 0.296 120.917 120.570 0.084 0.000 2.530 68 I HA 0.366 4.536 4.170 -0.000 0.000 0.297 68 I C 0.996 177.168 176.117 0.092 0.000 1.011 68 I CA -0.468 60.897 61.300 0.108 0.000 1.107 68 I CB 2.138 40.205 38.000 0.112 0.000 1.285 68 I HN 0.890 nan 8.210 nan 0.000 0.436 69 G N 3.472 112.340 108.800 0.114 0.000 2.141 69 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 69 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 69 G C 0.119 175.084 174.900 0.108 0.000 0.982 69 G CA -0.389 44.781 45.100 0.116 0.000 0.662 69 G HN 0.584 nan 8.290 nan 0.000 0.527 70 K N -0.847 119.640 120.400 0.145 0.000 2.237 70 K HA 0.501 4.821 4.320 -0.000 0.000 0.270 70 K C 0.791 177.588 176.600 0.328 0.000 1.015 70 K CA -0.082 56.314 56.287 0.182 0.000 0.949 70 K CB 1.035 33.624 32.500 0.149 0.000 0.976 70 K HN 0.387 nan 8.250 nan 0.000 0.472 71 H N -0.000 119.183 119.070 0.190 0.000 2.381 71 H HA 0.094 4.650 4.556 -0.000 0.000 0.252 71 H C 0.097 175.607 175.328 0.304 0.000 0.920 71 H CA 0.241 56.407 56.048 0.196 0.000 1.100 71 H CB 0.647 30.442 29.762 0.056 0.000 1.435 71 H HN 0.462 nan 8.280 nan 0.000 0.454 72 S N 0.071 115.872 115.700 0.169 0.000 2.525 72 S HA 0.217 4.687 4.470 -0.000 0.000 0.278 72 S C 1.218 175.864 174.600 0.077 0.000 1.234 72 S CA -0.645 57.617 58.200 0.104 0.000 1.058 72 S CB 1.516 64.768 63.200 0.087 0.000 0.983 72 S HN 0.444 nan 8.310 nan 0.000 0.495 73 R N 2.689 123.248 120.500 0.099 0.000 2.120 73 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 73 R C 1.828 178.043 176.300 -0.142 0.000 1.123 73 R CA 2.594 58.608 56.100 -0.144 0.000 0.975 73 R CB -0.807 29.527 30.300 0.056 0.000 0.866 73 R HN 0.828 nan 8.270 nan 0.000 0.446 74 T N -3.730 110.799 114.554 -0.041 0.000 2.975 74 T HA 0.370 4.720 4.350 -0.000 0.000 0.261 74 T C 0.653 175.352 174.700 -0.001 0.000 0.984 74 T CA -0.535 61.550 62.100 -0.027 0.000 0.911 74 T CB 0.196 69.062 68.868 -0.004 0.000 1.127 74 T HN -0.010 nan 8.240 nan 0.000 0.514 75 R N 0.532 121.040 120.500 0.012 0.000 2.738 75 R HA 0.451 4.791 4.340 -0.000 0.000 0.268 75 R C -0.431 175.904 176.300 0.058 0.000 1.062 75 R CA -0.397 55.727 56.100 0.041 0.000 1.158 75 R CB 0.384 30.707 30.300 0.038 0.000 1.046 75 R HN 0.345 nan 8.270 nan 0.000 0.493 76 Y N -0.012 120.259 120.300 -0.049 0.000 2.534 76 Y HA 0.585 5.134 4.550 -0.000 0.000 0.338 76 Y C -0.706 175.166 175.900 -0.048 0.000 1.279 76 Y CA -0.425 57.640 58.100 -0.059 0.000 1.436 76 Y CB 1.409 39.835 38.460 -0.057 0.000 1.573 76 Y HN 0.665 nan 8.280 nan 0.000 0.567 77 A N 1.624 124.298 122.820 -0.243 0.000 2.586 77 A HA 0.363 4.683 4.320 -0.000 0.000 0.298 77 A C -0.579 176.943 177.584 -0.103 0.000 1.013 77 A CA -0.130 51.802 52.037 -0.175 0.000 0.707 77 A CB 0.175 19.232 19.000 0.093 0.000 1.276 77 A HN 0.920 nan 8.150 nan 0.000 0.414 78 N N -0.767 117.886 118.700 -0.079 0.000 2.967 78 N HA -0.196 4.544 4.740 -0.000 0.000 0.218 78 N C 0.628 176.102 175.510 -0.061 0.000 0.870 78 N CA 2.075 55.097 53.050 -0.045 0.000 1.030 78 N CB -0.896 37.574 38.487 -0.029 0.000 1.027 78 N HN 0.598 nan 8.380 nan 0.000 0.603 79 I N 0.831 121.329 120.570 -0.119 0.000 3.739 79 I HA 0.042 4.212 4.170 -0.000 0.000 0.272 79 I C 1.204 177.276 176.117 -0.075 0.000 1.167 79 I CA 0.593 61.812 61.300 -0.135 0.000 1.386 79 I CB -0.569 37.237 38.000 -0.323 0.000 1.490 79 I HN 0.203 nan 8.210 nan 0.000 0.452 80 E N 2.534 122.658 120.200 -0.128 0.000 2.319 80 E HA 0.391 4.741 4.350 -0.000 0.000 0.268 80 E C -0.843 175.699 176.600 -0.097 0.000 1.050 80 E CA -0.509 55.833 56.400 -0.096 0.000 0.878 80 E CB 1.363 30.978 29.700 -0.142 0.000 1.066 80 E HN -0.125 nan 8.360 nan 0.000 0.406 81 K N 1.935 122.310 120.400 -0.042 0.000 2.324 81 K HA 0.464 4.784 4.320 -0.000 0.000 0.253 81 K C -1.027 175.554 176.600 -0.031 0.000 0.932 81 K CA -0.436 55.832 56.287 -0.030 0.000 0.799 81 K CB 1.733 34.244 32.500 0.019 0.000 1.154 81 K HN 0.502 nan 8.250 nan 0.000 0.425 82 I N 2.419 122.963 120.570 -0.044 0.000 2.328 82 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 82 I C -0.536 175.572 176.117 -0.014 0.000 1.012 82 I CA -0.454 60.823 61.300 -0.038 0.000 1.195 82 I CB 1.556 39.522 38.000 -0.057 0.000 1.350 82 I HN 0.424 nan 8.210 nan 0.000 0.464 83 S N 6.812 122.513 115.700 0.002 0.000 2.532 83 S HA 0.646 5.116 4.470 -0.000 0.000 0.301 83 S C -0.225 174.375 174.600 0.000 0.000 1.083 83 S CA -0.851 57.350 58.200 0.001 0.000 1.025 83 S CB 2.171 65.375 63.200 0.007 0.000 1.056 83 S HN 0.456 nan 8.310 nan 0.000 0.494 84 M N 1.992 121.587 119.600 -0.010 0.000 2.368 84 M HA 0.475 4.955 4.480 -0.000 0.000 0.311 84 M C -0.848 175.438 176.300 -0.023 0.000 1.168 84 M CA -0.454 54.839 55.300 -0.012 0.000 1.044 84 M CB 0.499 33.090 32.600 -0.015 0.000 1.506 84 M HN 0.380 nan 8.290 nan 0.000 0.475 85 L N 0.666 121.874 121.223 -0.025 0.000 2.325 85 L HA 0.310 4.650 4.340 -0.000 0.000 0.278 85 L C 0.974 177.812 176.870 -0.054 0.000 1.023 85 L CA -0.202 54.612 54.840 -0.044 0.000 0.811 85 L CB 1.612 43.652 42.059 -0.031 0.000 1.249 85 L HN 0.833 nan 8.230 nan 0.000 0.431 86 E N 1.967 122.119 120.200 -0.079 0.000 2.127 86 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 86 E C 0.034 176.593 176.600 -0.069 0.000 0.964 86 E CA 0.572 56.935 56.400 -0.062 0.000 0.832 86 E CB 0.745 30.407 29.700 -0.062 0.000 0.790 86 E HN 0.482 nan 8.360 nan 0.000 0.465 87 K N 0.001 120.339 120.400 -0.103 0.000 2.551 87 K HA 0.423 4.742 4.320 -0.000 0.000 0.269 87 K C -1.776 174.690 176.600 -0.222 0.000 0.949 87 K CA -0.447 55.731 56.287 -0.181 0.000 0.849 87 K CB 1.574 33.950 32.500 -0.207 0.000 1.411 87 K HN -0.018 nan 8.250 nan 0.000 0.432 88 I N 3.555 123.933 120.570 -0.320 0.000 2.441 88 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 88 I C -1.115 174.789 176.117 -0.356 0.000 0.994 88 I CA -0.964 60.228 61.300 -0.180 0.000 1.144 88 I CB 1.380 39.339 38.000 -0.069 0.000 1.314 88 I HN 0.563 nan 8.210 nan 0.000 0.445 89 Y N 6.004 126.442 120.300 0.230 0.000 2.332 89 Y HA 0.451 5.001 4.550 -0.000 0.000 0.326 89 Y C -0.179 175.960 175.900 0.397 0.000 0.978 89 Y CA -0.843 57.451 58.100 0.323 0.000 1.205 89 Y CB 1.223 39.903 38.460 0.367 0.000 1.131 89 Y HN 0.226 nan 8.280 nan 0.000 0.462 90 I N 3.135 123.920 120.570 0.359 0.000 2.428 90 I HA 0.100 4.270 4.170 -0.000 0.000 0.296 90 I C 0.633 176.782 176.117 0.054 0.000 0.985 90 I CA -0.629 60.781 61.300 0.182 0.000 1.260 90 I CB 0.901 38.974 38.000 0.122 0.000 1.389 90 I HN 0.670 nan 8.210 nan 0.000 0.484 91 H N 8.491 127.315 119.070 -0.408 0.000 3.004 91 H HA 0.051 4.607 4.556 -0.000 0.000 0.316 91 H C -1.505 173.658 175.328 -0.275 0.000 1.014 91 H CA -0.858 54.676 56.048 -0.858 0.000 1.454 91 H CB 1.288 30.469 29.762 -0.968 0.000 1.472 91 H HN 0.322 nan 8.280 nan 0.000 0.571 92 P HA -0.156 nan 4.420 nan 0.000 0.218 92 P C 0.597 177.903 177.300 0.010 0.000 1.146 92 P CA 1.311 64.319 63.100 -0.152 0.000 0.813 92 P CB 0.229 31.825 31.700 -0.174 0.000 0.778 93 R N -1.763 118.848 120.500 0.185 0.000 2.586 93 R HA 0.133 4.473 4.340 -0.000 0.000 0.336 93 R C 0.227 176.644 176.300 0.195 0.000 1.060 93 R CA -0.734 55.485 56.100 0.199 0.000 1.079 93 R CB -0.327 30.084 30.300 0.185 0.000 1.317 93 R HN 0.138 nan 8.270 nan 0.000 0.568 94 Y N 1.531 121.904 120.300 0.120 0.000 2.620 94 Y HA 0.009 4.558 4.550 -0.000 0.000 0.330 94 Y C -0.322 175.598 175.900 0.034 0.000 1.186 94 Y CA -0.770 57.363 58.100 0.055 0.000 1.467 94 Y CB 0.233 38.755 38.460 0.103 0.000 1.262 94 Y HN -0.064 nan 8.280 nan 0.000 0.550 95 N N 8.097 126.574 118.700 -0.371 0.000 2.621 95 N HA 0.136 4.876 4.740 -0.000 0.000 0.237 95 N C -0.851 174.254 175.510 -0.675 0.000 0.997 95 N CA -0.793 51.938 53.050 -0.532 0.000 0.918 95 N CB 0.047 38.358 38.487 -0.294 0.000 1.122 95 N HN 0.696 nan 8.380 nan 0.000 0.510 96 W N 4.087 124.895 121.300 -0.821 0.000 2.237 96 W HA 0.314 4.974 4.660 -0.000 0.000 0.420 96 W C 0.740 177.081 176.519 -0.296 0.000 0.635 96 W CA -0.614 56.394 57.345 -0.561 0.000 2.255 96 W CB -0.317 28.863 29.460 -0.466 0.000 1.432 96 W HN 0.506 nan 8.180 nan 0.000 0.643 97 E N 3.314 123.330 120.200 -0.308 0.000 2.330 97 E HA -0.356 3.993 4.350 -0.000 0.000 0.239 97 E C 0.935 177.386 176.600 -0.249 0.000 1.097 97 E CA 2.986 59.241 56.400 -0.240 0.000 1.031 97 E CB -0.238 29.332 29.700 -0.218 0.000 0.885 97 E HN 0.573 nan 8.360 nan 0.000 0.479 98 N N -1.486 117.059 118.700 -0.259 0.000 2.193 98 N HA 0.007 4.747 4.740 -0.000 0.000 0.236 98 N C 0.085 175.412 175.510 -0.306 0.000 1.347 98 N CA 0.135 52.990 53.050 -0.324 0.000 0.812 98 N CB 0.011 38.349 38.487 -0.247 0.000 1.297 98 N HN 0.113 nan 8.380 nan 0.000 0.499 99 L N 0.918 122.032 121.223 -0.181 0.000 3.717 99 L HA -0.205 4.135 4.340 -0.000 0.000 0.411 99 L C -0.582 176.383 176.870 0.159 0.000 1.233 99 L CA 0.414 55.285 54.840 0.051 0.000 0.917 99 L CB -2.070 40.001 42.059 0.021 0.000 1.902 99 L HN 0.464 nan 8.230 nan 0.000 0.894 100 D N 0.769 121.201 120.400 0.053 0.000 2.382 100 D HA 0.410 5.049 4.640 -0.000 0.000 0.245 100 D C 0.788 177.151 176.300 0.105 0.000 1.120 100 D CA 0.161 54.203 54.000 0.070 0.000 0.890 100 D CB 0.422 41.215 40.800 -0.013 0.000 1.201 100 D HN 0.242 nan 8.370 nan 0.000 0.433 101 R N 1.741 122.265 120.500 0.040 0.000 3.336 101 R HA -0.204 4.135 4.340 -0.000 0.000 0.260 101 R C -0.869 175.451 176.300 0.034 0.000 1.032 101 R CA 0.438 56.474 56.100 -0.107 0.000 0.693 101 R CB -1.673 28.390 30.300 -0.396 0.000 1.134 101 R HN 0.487 nan 8.270 nan 0.000 0.433 102 D N 1.458 121.943 120.400 0.141 0.000 2.508 102 D HA 0.346 4.986 4.640 -0.000 0.000 0.224 102 D C -0.130 176.168 176.300 -0.002 0.000 1.171 102 D CA 0.136 54.200 54.000 0.106 0.000 1.006 102 D CB 0.141 41.108 40.800 0.278 0.000 1.073 102 D HN 0.402 nan 8.370 nan 0.000 0.513 103 I N 1.104 121.615 120.570 -0.098 0.000 2.841 103 I HA 0.684 4.854 4.170 -0.000 0.000 0.298 103 I C -1.916 174.211 176.117 0.017 0.000 1.304 103 I CA -0.602 60.703 61.300 0.008 0.000 1.019 103 I CB 1.789 39.845 38.000 0.093 0.000 1.282 103 I HN 0.302 nan 8.210 nan 0.000 0.432 104 A N 6.855 129.795 122.820 0.200 0.000 2.594 104 A HA 0.806 5.125 4.320 -0.000 0.000 0.295 104 A C -2.171 175.666 177.584 0.422 0.000 1.071 104 A CA -0.521 51.718 52.037 0.337 0.000 0.685 104 A CB 1.704 20.787 19.000 0.139 0.000 1.285 104 A HN 0.622 nan 8.150 nan 0.000 0.405 105 L N 1.167 122.708 121.223 0.530 0.000 2.342 105 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 105 L C -0.507 176.654 176.870 0.485 0.000 1.008 105 L CA -0.396 54.715 54.840 0.453 0.000 0.818 105 L CB 2.106 44.363 42.059 0.330 0.000 1.296 105 L HN 0.763 nan 8.230 nan 0.000 0.427 106 M N 3.080 122.906 119.600 0.377 0.000 2.263 106 M HA 0.392 4.872 4.480 -0.000 0.000 0.295 106 M C -0.840 175.458 176.300 -0.003 0.000 1.028 106 M CA -0.495 54.920 55.300 0.192 0.000 0.921 106 M CB 2.445 35.108 32.600 0.105 0.000 1.601 106 M HN 0.358 nan 8.290 nan 0.000 0.440 107 K N 4.035 124.284 120.400 -0.251 0.000 2.211 107 K HA 0.573 4.892 4.320 -0.000 0.000 0.275 107 K C -1.086 175.281 176.600 -0.388 0.000 1.024 107 K CA -0.467 55.358 56.287 -0.770 0.000 0.887 107 K CB 0.935 32.833 32.500 -1.004 0.000 1.084 107 K HN 0.726 nan 8.250 nan 0.000 0.463 108 L N 4.543 125.552 121.223 -0.356 0.000 2.439 108 L HA 0.103 4.443 4.340 -0.000 0.000 0.269 108 L C 1.619 178.398 176.870 -0.152 0.000 1.179 108 L CA -0.090 54.643 54.840 -0.178 0.000 0.828 108 L CB 0.645 42.632 42.059 -0.121 0.000 1.106 108 L HN 0.776 nan 8.230 nan 0.000 0.467 109 K N 1.188 121.535 120.400 -0.088 0.000 2.057 109 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 109 K C 0.095 176.666 176.600 -0.050 0.000 1.049 109 K CA 1.461 57.713 56.287 -0.059 0.000 0.931 109 K CB 0.229 32.707 32.500 -0.037 0.000 0.714 109 K HN 0.473 nan 8.250 nan 0.000 0.440 110 K N 0.282 120.653 120.400 -0.049 0.000 2.435 110 K HA 0.312 4.632 4.320 -0.000 0.000 0.251 110 K C -2.735 173.837 176.600 -0.047 0.000 0.954 110 K CA -2.176 54.088 56.287 -0.039 0.000 0.820 110 K CB 2.097 34.581 32.500 -0.026 0.000 1.292 110 K HN -0.111 nan 8.250 nan 0.000 0.436 111 P HA 0.020 nan 4.420 nan 0.000 0.271 111 P C -0.619 176.650 177.300 -0.051 0.000 1.218 111 P CA -0.373 62.693 63.100 -0.056 0.000 0.780 111 P CB 0.977 32.637 31.700 -0.067 0.000 0.901 112 V N 2.431 122.324 119.914 -0.034 0.000 2.481 112 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 112 V C 0.019 176.069 176.094 -0.074 0.000 1.042 112 V CA -0.703 61.599 62.300 0.004 0.000 0.928 112 V CB 0.988 32.870 31.823 0.099 0.000 0.986 112 V HN 0.773 nan 8.190 nan 0.000 0.462 113 A N 6.464 129.258 122.820 -0.042 0.000 2.354 113 A HA 0.671 4.991 4.320 -0.000 0.000 0.269 113 A C -0.439 177.209 177.584 0.106 0.000 1.109 113 A CA -0.318 51.664 52.037 -0.091 0.000 0.800 113 A CB 0.061 19.044 19.000 -0.028 0.000 1.045 113 A HN 0.691 nan 8.150 nan 0.000 0.489 114 F N 1.288 121.266 119.950 0.047 0.000 2.406 114 F HA 0.540 5.066 4.527 -0.000 0.000 0.327 114 F C 1.294 177.145 175.800 0.085 0.000 1.153 114 F CA -0.180 57.863 58.000 0.071 0.000 1.218 114 F CB 1.019 40.059 39.000 0.068 0.000 1.215 114 F HN 0.775 nan 8.300 nan 0.000 0.570 115 S N -0.642 115.237 115.700 0.298 0.000 2.929 115 S HA 0.344 4.814 4.470 -0.000 0.000 0.311 115 S C 0.037 174.644 174.600 0.012 0.000 1.213 115 S CA -0.689 57.605 58.200 0.157 0.000 0.908 115 S CB 1.154 64.466 63.200 0.187 0.000 1.287 115 S HN 0.323 nan 8.310 nan 0.000 0.594 116 D N -0.081 120.197 120.400 -0.203 0.000 2.269 116 D HA 0.120 4.760 4.640 -0.000 0.000 0.208 116 D C 0.704 176.557 176.300 -0.744 0.000 0.963 116 D CA 1.287 54.961 54.000 -0.543 0.000 0.864 116 D CB -0.241 40.048 40.800 -0.850 0.000 0.936 116 D HN 0.571 nan 8.370 nan 0.000 0.505 117 Y N -0.690 119.602 120.300 -0.013 0.000 2.442 117 Y HA 0.372 4.922 4.550 -0.000 0.000 0.250 117 Y C 0.683 176.572 175.900 -0.019 0.000 1.113 117 Y CA -0.196 57.880 58.100 -0.041 0.000 1.273 117 Y CB 0.930 39.373 38.460 -0.027 0.000 1.138 117 Y HN -0.202 nan 8.280 nan 0.000 0.522 118 I N 0.481 121.130 120.570 0.132 0.000 2.439 118 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 118 I C -1.263 174.907 176.117 0.089 0.000 1.023 118 I CA -0.492 60.890 61.300 0.137 0.000 1.100 118 I CB 1.516 39.646 38.000 0.217 0.000 1.238 118 I HN 0.048 nan 8.210 nan 0.000 0.445 119 H N 7.257 126.240 119.070 -0.144 0.000 3.085 119 H HA 0.457 5.013 4.556 -0.000 0.000 0.356 119 H C -2.913 172.312 175.328 -0.172 0.000 1.178 119 H CA -1.101 54.729 56.048 -0.363 0.000 1.214 119 H CB 3.197 32.861 29.762 -0.164 0.000 1.881 119 H HN 0.200 nan 8.280 nan 0.000 0.538 120 P HA 0.139 nan 4.420 nan 0.000 0.277 120 P C -0.679 176.608 177.300 -0.022 0.000 1.240 120 P CA -0.377 62.595 63.100 -0.212 0.000 0.798 120 P CB 1.983 33.489 31.700 -0.323 0.000 0.979 121 V N 2.512 122.327 119.914 -0.166 0.000 2.863 121 V HA 0.249 4.369 4.120 -0.000 0.000 0.307 121 V C -0.085 175.777 176.094 -0.386 0.000 1.061 121 V CA -0.411 61.487 62.300 -0.671 0.000 1.024 121 V CB 1.176 32.317 31.823 -1.137 0.000 1.049 121 V HN 0.690 nan 8.190 nan 0.000 0.471 122 C N 5.350 124.372 119.300 -0.464 0.000 2.459 122 C HA 0.485 4.944 4.460 -0.000 0.000 0.374 122 C C 0.282 175.201 174.990 -0.117 0.000 1.241 122 C CA -0.828 57.991 59.018 -0.330 0.000 2.352 122 C CB 0.063 27.385 27.740 -0.698 0.000 2.490 122 C HN 0.751 nan 8.230 nan 0.000 0.583 123 L N 4.671 125.920 121.223 0.042 0.000 2.357 123 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 123 L C -1.726 175.336 176.870 0.320 0.000 1.080 123 L CA -1.280 53.650 54.840 0.149 0.000 0.803 123 L CB 0.986 43.109 42.059 0.106 0.000 1.174 123 L HN 0.465 nan 8.230 nan 0.000 0.443 124 P HA 0.142 nan 4.420 nan 0.000 0.274 124 P C -1.715 175.734 177.300 0.247 0.000 1.237 124 P CA -0.371 62.876 63.100 0.245 0.000 0.793 124 P CB 1.041 32.839 31.700 0.164 0.000 0.977 125 D N -0.851 119.566 120.400 0.028 0.000 2.553 125 D HA 0.318 4.957 4.640 -0.000 0.000 0.249 125 D C 1.345 177.463 176.300 -0.302 0.000 1.062 125 D CA -0.965 53.076 54.000 0.068 0.000 1.085 125 D CB 0.874 41.698 40.800 0.039 0.000 1.350 125 D HN 0.153 nan 8.370 nan 0.000 0.575 126 R N -0.385 119.990 120.500 -0.209 0.000 2.096 126 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 126 R C 1.425 177.485 176.300 -0.399 0.000 1.139 126 R CA 1.518 57.356 56.100 -0.436 0.000 0.952 126 R CB -0.091 30.163 30.300 -0.077 0.000 0.854 126 R HN 0.515 nan 8.270 nan 0.000 0.436 127 E N 0.080 120.126 120.200 -0.257 0.000 2.077 127 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 127 E C 0.438 176.857 176.600 -0.303 0.000 0.989 127 E CA 0.959 57.223 56.400 -0.228 0.000 0.800 127 E CB -0.416 29.185 29.700 -0.165 0.000 0.746 127 E HN 0.254 nan 8.360 nan 0.000 0.452 128 T N 2.277 116.593 114.554 -0.396 0.000 2.793 128 T HA 0.153 4.503 4.350 -0.000 0.000 0.289 128 T C 1.307 175.758 174.700 -0.415 0.000 0.956 128 T CA 0.314 62.117 62.100 -0.496 0.000 1.177 128 T CB 0.343 68.743 68.868 -0.780 0.000 0.897 128 T HN 0.219 nan 8.240 nan 0.000 0.533 129 L N 0.859 122.014 121.223 -0.114 0.000 3.211 129 L HA -0.151 4.189 4.340 -0.000 0.000 0.417 129 L C 0.739 177.510 176.870 -0.165 0.000 0.707 129 L CA 0.321 55.159 54.840 -0.003 0.000 2.938 129 L CB -1.089 40.945 42.059 -0.041 0.000 0.825 129 L HN 0.446 nan 8.230 nan 0.000 0.704 130 L N 2.798 123.842 121.223 -0.297 0.000 2.437 130 L HA 0.235 4.575 4.340 -0.000 0.000 0.243 130 L C 0.413 177.017 176.870 -0.445 0.000 1.346 130 L CA 1.048 55.648 54.840 -0.400 0.000 1.233 130 L CB -0.169 41.649 42.059 -0.403 0.000 1.436 130 L HN 0.102 nan 8.230 nan 0.000 0.416 131 Q N 1.462 120.891 119.800 -0.619 0.000 2.387 131 Q HA 0.605 4.945 4.340 -0.000 0.000 0.273 131 Q C -0.257 175.435 176.000 -0.512 0.000 1.089 131 Q CA -0.760 54.620 55.803 -0.705 0.000 0.824 131 Q CB 1.929 29.890 28.738 -1.295 0.000 1.367 131 Q HN 0.401 nan 8.270 nan 0.000 0.443 132 A N 0.174 122.800 122.820 -0.323 0.000 2.498 132 A HA 0.458 4.778 4.320 -0.000 0.000 0.239 132 A C 1.196 178.737 177.584 -0.072 0.000 1.068 132 A CA 1.139 53.066 52.037 -0.184 0.000 0.766 132 A CB -0.459 18.456 19.000 -0.143 0.000 1.003 132 A HN 1.066 nan 8.150 nan 0.000 0.497 133 G N 0.213 109.005 108.800 -0.013 0.000 2.284 133 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.247 133 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.247 133 G C 0.112 175.128 174.900 0.193 0.000 1.012 133 G CA 0.471 45.618 45.100 0.080 0.000 0.618 133 G HN 0.778 nan 8.290 nan 0.000 0.521 134 Y N 1.975 122.225 120.300 -0.083 0.000 2.425 134 Y HA 0.507 5.057 4.550 -0.000 0.000 0.331 134 Y C 1.211 177.080 175.900 -0.052 0.000 1.157 134 Y CA -0.544 57.511 58.100 -0.075 0.000 1.372 134 Y CB 0.638 39.039 38.460 -0.098 0.000 1.253 134 Y HN 0.123 nan 8.280 nan 0.000 0.536 135 K N 1.923 122.352 120.400 0.048 0.000 2.143 135 K HA 0.624 4.943 4.320 -0.000 0.000 0.272 135 K C 0.283 176.845 176.600 -0.064 0.000 1.001 135 K CA -0.532 55.757 56.287 0.004 0.000 0.915 135 K CB 1.289 33.773 32.500 -0.027 0.000 1.047 135 K HN 0.857 nan 8.250 nan 0.000 0.458 136 G N 1.228 109.899 108.800 -0.216 0.000 2.568 136 G HA2 0.470 4.430 3.960 -0.000 0.000 0.313 136 G HA3 0.470 4.430 3.960 -0.000 0.000 0.313 136 G C -1.342 173.136 174.900 -0.703 0.000 1.227 136 G CA -0.697 43.914 45.100 -0.815 0.000 0.979 136 G HN 0.535 nan 8.290 nan 0.000 0.486 137 R N 0.177 120.335 120.500 -0.571 0.000 2.445 137 R HA 0.614 4.954 4.340 -0.000 0.000 0.308 137 R C -1.362 174.818 176.300 -0.201 0.000 0.961 137 R CA -0.411 55.544 56.100 -0.242 0.000 0.862 137 R CB 1.736 32.019 30.300 -0.027 0.000 1.144 137 R HN 0.288 nan 8.270 nan 0.000 0.447 138 V N 3.392 123.272 119.914 -0.057 0.000 2.581 138 V HA 0.493 4.613 4.120 -0.000 0.000 0.303 138 V C -0.217 175.891 176.094 0.023 0.000 1.041 138 V CA -0.650 61.699 62.300 0.081 0.000 0.907 138 V CB 1.995 33.960 31.823 0.237 0.000 0.994 138 V HN 0.999 nan 8.190 nan 0.000 0.442 139 T N 0.727 115.290 114.554 0.014 0.000 2.893 139 T HA 0.954 5.303 4.350 -0.000 0.000 0.291 139 T C -0.057 174.560 174.700 -0.137 0.000 1.028 139 T CA -0.207 61.828 62.100 -0.107 0.000 0.995 139 T CB 2.124 70.907 68.868 -0.142 0.000 1.051 139 T HN 1.275 nan 8.240 nan 0.000 0.470 140 G N 0.058 108.660 108.800 -0.331 0.000 2.428 140 G HA2 0.512 4.472 3.960 -0.000 0.000 0.305 140 G HA3 0.512 4.472 3.960 -0.000 0.000 0.305 140 G C -1.834 172.673 174.900 -0.656 0.000 1.260 140 G CA -0.855 44.036 45.100 -0.348 0.000 0.853 140 G HN 0.673 nan 8.290 nan 0.000 0.480 141 W N -1.498 119.800 121.300 -0.004 0.000 4.462 141 W HA 0.542 5.202 4.660 -0.000 0.000 0.607 141 W C 1.599 178.116 176.519 -0.003 0.000 3.451 141 W CA 0.833 58.170 57.345 -0.013 0.000 1.143 141 W CB -0.353 29.094 29.460 -0.022 0.000 2.136 141 W HN 1.779 nan 8.180 nan 0.000 0.356 142 G N 1.134 110.100 108.800 0.277 0.000 2.160 142 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 142 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 142 G C 0.364 175.339 174.900 0.126 0.000 1.022 142 G CA 0.493 45.681 45.100 0.146 0.000 0.741 142 G HN 0.250 nan 8.290 nan 0.000 0.508 143 N N -0.831 117.971 118.700 0.171 0.000 2.184 143 N HA 0.207 4.947 4.740 -0.000 0.000 0.206 143 N C 0.776 176.351 175.510 0.109 0.000 1.151 143 N CA -0.307 52.831 53.050 0.148 0.000 0.878 143 N CB 0.148 38.780 38.487 0.241 0.000 1.014 143 N HN 0.493 nan 8.380 nan 0.000 0.512 144 L N 2.283 123.557 121.223 0.085 0.000 2.499 144 L HA 0.108 4.448 4.340 -0.000 0.000 0.273 144 L C 0.186 177.081 176.870 0.042 0.000 1.195 144 L CA 0.663 55.534 54.840 0.051 0.000 0.882 144 L CB 0.048 42.127 42.059 0.034 0.000 1.133 144 L HN 0.199 nan 8.230 nan 0.000 0.483 145 K N 2.876 123.297 120.400 0.035 0.000 2.575 145 K HA 0.510 4.830 4.320 -0.000 0.000 0.279 145 K C -1.252 175.361 176.600 0.022 0.000 0.969 145 K CA -0.938 55.366 56.287 0.028 0.000 0.868 145 K CB 1.190 33.709 32.500 0.031 0.000 1.457 145 K HN 0.471 nan 8.250 nan 0.000 0.426 146 E N 1.174 121.384 120.200 0.017 0.000 2.318 146 E HA 0.183 4.533 4.350 -0.000 0.000 0.265 146 E C -0.264 176.344 176.600 0.013 0.000 1.069 146 E CA -0.644 55.763 56.400 0.012 0.000 0.893 146 E CB 1.182 30.887 29.700 0.009 0.000 1.076 146 E HN 0.491 nan 8.360 nan 0.000 0.414 152 P HA 0.035 nan 4.420 nan 0.000 0.266 152 P C -0.340 176.984 177.300 0.041 0.000 1.195 152 P CA 0.297 63.420 63.100 0.039 0.000 0.768 152 P CB 0.821 32.549 31.700 0.046 0.000 0.838 153 S N 1.116 116.847 115.700 0.053 0.000 2.481 153 S HA 0.347 4.817 4.470 -0.000 0.000 0.276 153 S C 0.314 174.969 174.600 0.090 0.000 1.247 153 S CA -0.555 57.690 58.200 0.075 0.000 1.053 153 S CB -0.140 63.123 63.200 0.105 0.000 0.925 153 S HN 0.342 nan 8.310 nan 0.000 0.491 154 V N 2.199 122.123 119.914 0.016 0.000 3.181 154 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 154 V C -0.103 175.860 176.094 -0.217 0.000 1.173 154 V CA -1.505 60.715 62.300 -0.133 0.000 1.052 154 V CB 0.997 32.528 31.823 -0.486 0.000 1.123 154 V HN 0.586 nan 8.190 nan 0.000 0.454 155 L N 2.241 123.125 121.223 -0.566 0.000 2.559 155 L HA 0.240 4.579 4.340 -0.000 0.000 0.282 155 L C 0.192 176.718 176.870 -0.574 0.000 1.232 155 L CA 1.117 55.326 54.840 -1.051 0.000 0.885 155 L CB -0.151 41.403 42.059 -0.841 0.000 1.131 155 L HN 0.825 nan 8.230 nan 0.000 0.498 156 Q N 3.857 123.321 119.800 -0.561 0.000 2.226 156 Q HA 0.606 4.946 4.340 -0.000 0.000 0.256 156 Q C -1.000 174.854 176.000 -0.244 0.000 0.962 156 Q CA -0.484 55.145 55.803 -0.289 0.000 0.887 156 Q CB 2.234 30.860 28.738 -0.188 0.000 1.282 156 Q HN 0.587 nan 8.270 nan 0.000 0.449 157 V N 1.196 121.025 119.914 -0.142 0.000 2.925 157 V HA 0.786 4.906 4.120 -0.000 0.000 0.311 157 V C -1.560 174.512 176.094 -0.036 0.000 1.104 157 V CA -0.685 61.556 62.300 -0.098 0.000 0.954 157 V CB 2.399 34.160 31.823 -0.105 0.000 1.022 157 V HN 0.536 nan 8.190 nan 0.000 0.427 158 V N 5.594 125.503 119.914 -0.007 0.000 2.932 158 V HA 0.687 4.806 4.120 -0.000 0.000 0.307 158 V C -1.383 174.729 176.094 0.031 0.000 1.147 158 V CA -0.652 61.669 62.300 0.036 0.000 0.951 158 V CB 2.671 34.536 31.823 0.071 0.000 1.031 158 V HN 0.994 nan 8.190 nan 0.000 0.426 159 N N 5.847 124.579 118.700 0.054 0.000 2.392 159 N HA 0.662 5.402 4.740 -0.000 0.000 0.283 159 N C -1.264 174.265 175.510 0.033 0.000 1.003 159 N CA -0.201 52.860 53.050 0.018 0.000 0.892 159 N CB 1.941 40.451 38.487 0.039 0.000 1.193 159 N HN 0.584 nan 8.380 nan 0.000 0.487 160 L N 2.820 124.026 121.223 -0.029 0.000 2.386 160 L HA 0.590 4.929 4.340 -0.000 0.000 0.271 160 L C -2.323 174.496 176.870 -0.085 0.000 0.993 160 L CA -1.931 52.852 54.840 -0.095 0.000 0.819 160 L CB 2.810 44.901 42.059 0.054 0.000 1.294 160 L HN 0.233 nan 8.230 nan 0.000 0.414 161 P HA 0.278 nan 4.420 nan 0.000 0.284 161 P C -0.467 176.780 177.300 -0.089 0.000 1.253 161 P CA -0.328 62.690 63.100 -0.136 0.000 0.800 161 P CB 1.387 32.962 31.700 -0.207 0.000 0.961 162 I N 1.790 122.338 120.570 -0.038 0.000 2.696 162 I HA 0.095 4.264 4.170 -0.000 0.000 0.284 162 I C 0.616 176.622 176.117 -0.186 0.000 1.129 162 I CA -0.268 60.955 61.300 -0.128 0.000 1.410 162 I CB 0.621 38.500 38.000 -0.202 0.000 1.399 162 I HN 0.058 nan 8.210 nan 0.000 0.579 163 V N 4.714 124.473 119.914 -0.259 0.000 2.547 163 V HA 0.186 4.306 4.120 -0.000 0.000 0.299 163 V C -0.219 175.728 176.094 -0.246 0.000 1.040 163 V CA -0.897 61.203 62.300 -0.333 0.000 0.913 163 V CB 1.702 33.122 31.823 -0.673 0.000 0.992 163 V HN 0.644 nan 8.190 nan 0.000 0.449 164 E N 2.262 122.347 120.200 -0.193 0.000 2.465 164 E HA 0.038 4.388 4.350 -0.000 0.000 0.260 164 E C 1.110 177.644 176.600 -0.110 0.000 0.980 164 E CA 0.183 56.507 56.400 -0.127 0.000 0.927 164 E CB 0.244 29.892 29.700 -0.087 0.000 0.934 164 E HN 0.503 nan 8.360 nan 0.000 0.459 165 R N 4.400 124.861 120.500 -0.066 0.000 2.117 165 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 165 R C -0.898 175.407 176.300 0.008 0.000 1.143 165 R CA 1.562 57.652 56.100 -0.017 0.000 0.968 165 R CB -0.719 29.589 30.300 0.012 0.000 0.863 165 R HN 0.456 nan 8.270 nan 0.000 0.444 166 P HA -0.119 nan 4.420 nan 0.000 0.215 166 P C 1.312 178.632 177.300 0.034 0.000 1.157 166 P CA 1.076 64.190 63.100 0.022 0.000 0.863 166 P CB 0.045 31.752 31.700 0.011 0.000 0.787 167 V N -0.653 119.262 119.914 0.002 0.000 2.392 167 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 167 V C 2.496 178.618 176.094 0.046 0.000 1.059 167 V CA 1.946 64.257 62.300 0.018 0.000 1.051 167 V CB -1.434 30.359 31.823 -0.050 0.000 0.658 167 V HN 0.222 nan 8.190 nan 0.000 0.455 168 c N -0.764 117.817 118.600 -0.031 0.000 2.473 168 c HA -0.098 4.471 4.570 -0.000 0.000 0.279 168 c C 2.786 177.034 174.090 0.264 0.000 1.250 168 c CA 0.526 56.882 56.329 0.044 0.000 1.713 168 c CB -0.900 41.565 42.510 -0.076 0.000 2.066 168 c HN 0.439 nan 8.230 nan 0.000 0.474 169 K N 0.772 121.290 120.400 0.197 0.000 2.113 169 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 169 K C 0.152 176.855 176.600 0.171 0.000 1.047 169 K CA 1.327 57.729 56.287 0.193 0.000 0.928 169 K CB -0.536 32.037 32.500 0.123 0.000 0.716 169 K HN 0.568 nan 8.250 nan 0.000 0.446 170 D N 0.244 120.736 120.400 0.154 0.000 2.781 170 D HA 0.074 4.714 4.640 -0.000 0.000 0.254 170 D C 0.420 176.826 176.300 0.177 0.000 1.213 170 D CA 0.098 54.179 54.000 0.136 0.000 0.994 170 D CB 0.619 41.479 40.800 0.099 0.000 1.019 170 D HN 0.156 nan 8.370 nan 0.000 0.514 171 S N -1.720 114.113 115.700 0.221 0.000 2.389 171 S HA 0.030 4.500 4.470 -0.000 0.000 0.261 171 S C 0.393 175.131 174.600 0.229 0.000 0.992 171 S CA -0.341 58.006 58.200 0.245 0.000 1.497 171 S CB 1.223 64.662 63.200 0.398 0.000 1.217 171 S HN 0.169 nan 8.310 nan 0.000 0.633 172 T N 1.299 115.985 114.554 0.219 0.000 2.903 172 T HA 0.525 4.875 4.350 -0.000 0.000 0.299 172 T C -0.194 174.556 174.700 0.084 0.000 1.093 172 T CA -0.711 61.481 62.100 0.155 0.000 1.002 172 T CB 1.669 70.625 68.868 0.147 0.000 1.127 172 T HN 0.229 nan 8.240 nan 0.000 0.488 173 R N 2.252 122.775 120.500 0.038 0.000 2.310 173 R HA 0.243 4.583 4.340 -0.000 0.000 0.202 173 R C 0.494 176.777 176.300 -0.030 0.000 0.933 173 R CA -0.092 56.012 56.100 0.006 0.000 1.054 173 R CB -0.009 30.287 30.300 -0.008 0.000 0.985 173 R HN 0.425 nan 8.270 nan 0.000 0.489 174 I N 1.849 122.390 120.570 -0.048 0.000 2.472 174 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 174 I C 0.751 176.837 176.117 -0.051 0.000 1.016 174 I CA -0.754 60.479 61.300 -0.112 0.000 1.348 174 I CB 0.993 38.852 38.000 -0.235 0.000 1.417 174 I HN -0.026 nan 8.210 nan 0.000 0.521 175 R N 7.036 127.498 120.500 -0.064 0.000 2.309 175 R HA 0.292 4.632 4.340 -0.000 0.000 0.331 175 R C -0.259 176.054 176.300 0.022 0.000 1.116 175 R CA -0.321 55.769 56.100 -0.016 0.000 0.970 175 R CB -0.047 30.230 30.300 -0.038 0.000 1.024 175 R HN 0.643 nan 8.270 nan 0.000 0.472 176 I N 2.208 122.833 120.570 0.093 0.000 2.342 176 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 176 I C 0.346 176.548 176.117 0.143 0.000 1.010 176 I CA -0.598 60.809 61.300 0.179 0.000 1.308 176 I CB 1.652 39.837 38.000 0.308 0.000 1.400 176 I HN 0.506 nan 8.210 nan 0.000 0.488 177 T N 0.811 115.447 114.554 0.138 0.000 2.849 177 T HA 0.278 4.628 4.350 -0.000 0.000 0.276 177 T C 0.553 175.318 174.700 0.109 0.000 0.971 177 T CA -0.363 61.793 62.100 0.092 0.000 0.949 177 T CB 1.172 70.075 68.868 0.057 0.000 1.093 177 T HN 0.648 nan 8.240 nan 0.000 0.545 178 D N 0.162 120.598 120.400 0.060 0.000 2.363 178 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 178 D C 0.987 177.302 176.300 0.025 0.000 0.994 178 D CA 0.388 54.413 54.000 0.042 0.000 0.890 178 D CB -0.188 40.607 40.800 -0.008 0.000 0.906 178 D HN 0.443 nan 8.370 nan 0.000 0.530 179 N N -0.014 118.721 118.700 0.059 0.000 2.313 179 N HA 0.111 4.851 4.740 -0.000 0.000 0.207 179 N C -0.035 175.607 175.510 0.220 0.000 1.141 179 N CA 0.246 53.346 53.050 0.084 0.000 0.830 179 N CB 0.480 38.983 38.487 0.027 0.000 1.008 179 N HN 0.266 nan 8.380 nan 0.000 0.481 180 M N 0.075 119.832 119.600 0.262 0.000 2.550 180 M HA 0.455 4.935 4.480 -0.000 0.000 0.292 180 M C -1.187 175.302 176.300 0.315 0.000 1.221 180 M CA -1.022 54.432 55.300 0.257 0.000 0.873 180 M CB 2.589 35.357 32.600 0.281 0.000 1.727 180 M HN -0.051 nan 8.290 nan 0.000 0.459 181 F N 0.020 120.007 119.950 0.061 0.000 2.664 181 F HA 0.941 5.468 4.527 -0.000 0.000 0.317 181 F C -1.067 174.562 175.800 -0.284 0.000 1.108 181 F CA -1.414 56.524 58.000 -0.104 0.000 0.957 181 F CB 0.991 39.874 39.000 -0.195 0.000 1.365 181 F HN 0.856 nan 8.300 nan 0.000 0.475 182 c N 1.552 120.008 118.600 -0.240 0.000 2.889 182 c HA 1.020 5.590 4.570 -0.000 0.000 0.307 182 c C -0.835 173.046 174.090 -0.348 0.000 1.251 182 c CA -0.076 55.879 56.329 -0.623 0.000 1.593 182 c CB 0.879 42.619 42.510 -1.283 0.000 2.104 182 c HN 1.638 nan 8.230 nan 0.000 0.476 183 A N 1.563 124.215 122.820 -0.281 0.000 2.520 183 A HA 0.751 5.071 4.320 -0.000 0.000 0.298 183 A C -1.620 175.975 177.584 0.017 0.000 1.051 183 A CA -0.409 51.526 52.037 -0.170 0.000 0.690 183 A CB 0.706 19.569 19.000 -0.228 0.000 1.281 183 A HN 0.915 nan 8.150 nan 0.000 0.402 184 Y N 1.154 121.587 120.300 0.222 0.000 2.300 184 Y HA 0.296 4.846 4.550 -0.000 0.000 0.328 184 Y C 1.689 177.715 175.900 0.210 0.000 1.270 184 Y CA 0.010 58.221 58.100 0.185 0.000 1.352 184 Y CB 1.134 39.656 38.460 0.103 0.000 1.286 184 Y HN 0.815 nan 8.280 nan 0.000 0.536 185 K N 0.747 121.374 120.400 0.378 0.000 2.209 185 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 185 K C -0.362 176.314 176.600 0.126 0.000 1.048 185 K CA 1.144 57.575 56.287 0.241 0.000 0.940 185 K CB -0.072 32.547 32.500 0.199 0.000 0.729 185 K HN 0.558 nan 8.250 nan 0.000 0.451 186 K N 0.868 121.109 120.400 -0.264 0.000 6.490 186 K HA -0.112 4.208 4.320 -0.000 0.000 0.811 186 K C -1.118 175.392 176.600 -0.151 0.000 2.112 186 K CA 0.329 56.371 56.287 -0.408 0.000 1.664 186 K CB -0.230 31.487 32.500 -1.304 0.000 2.161 186 K HN 0.082 nan 8.250 nan 0.000 0.289 187 R N 1.541 122.001 120.500 -0.066 0.000 2.459 187 R HA 0.716 5.056 4.340 -0.000 0.000 0.281 187 R C 0.453 176.790 176.300 0.062 0.000 1.050 187 R CA 0.195 56.302 56.100 0.012 0.000 1.055 187 R CB 1.584 31.885 30.300 0.002 0.000 1.045 187 R HN 0.930 nan 8.270 nan 0.000 0.495 188 G N 2.117 110.969 108.800 0.087 0.000 3.187 188 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.682 188 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.682 188 G C -1.442 173.540 174.900 0.137 0.000 1.266 188 G CA -0.754 44.407 45.100 0.100 0.000 0.902 188 G HN 0.533 nan 8.290 nan 0.000 0.589 189 D N -0.057 120.410 120.400 0.111 0.000 2.671 189 D HA 0.750 5.390 4.640 -0.000 0.000 0.273 189 D C -0.233 176.135 176.300 0.112 0.000 1.264 189 D CA 0.343 54.419 54.000 0.127 0.000 0.788 189 D CB 2.170 43.042 40.800 0.119 0.000 1.324 189 D HN 1.236 nan 8.370 nan 0.000 0.424 190 A N 0.508 123.409 122.820 0.136 0.000 2.317 190 A HA 0.707 5.027 4.320 -0.000 0.000 0.327 190 A C -0.414 177.223 177.584 0.088 0.000 1.178 190 A CA -0.308 51.803 52.037 0.124 0.000 0.817 190 A CB 0.753 19.868 19.000 0.192 0.000 1.189 190 A HN 0.588 nan 8.150 nan 0.000 0.489 191 c N -0.083 118.561 118.600 0.072 0.000 3.308 191 c HA 0.572 5.142 4.570 -0.000 0.000 0.360 191 c C 0.404 174.536 174.090 0.069 0.000 1.695 191 c CA -0.565 55.803 56.329 0.065 0.000 1.366 191 c CB 1.313 43.864 42.510 0.068 0.000 2.121 191 c HN 1.004 nan 8.230 nan 0.000 0.442 192 E N -0.207 120.041 120.200 0.080 0.000 2.437 192 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 192 E C 1.031 177.684 176.600 0.088 0.000 1.030 192 E CA 1.414 57.871 56.400 0.094 0.000 0.934 192 E CB 0.049 29.802 29.700 0.087 0.000 0.943 192 E HN 1.043 nan 8.360 nan 0.000 0.444 193 G N 4.209 113.068 108.800 0.098 0.000 2.424 193 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.207 193 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.207 193 G C 0.630 175.585 174.900 0.092 0.000 1.061 193 G CA 0.244 45.394 45.100 0.084 0.000 0.657 193 G HN 0.661 nan 8.290 nan 0.000 0.508 194 D N 1.736 122.193 120.400 0.094 0.000 2.340 194 D HA 0.241 4.881 4.640 -0.000 0.000 0.220 194 D C 1.179 177.534 176.300 0.092 0.000 1.039 194 D CA 0.672 54.730 54.000 0.096 0.000 0.866 194 D CB 0.252 41.104 40.800 0.087 0.000 0.913 194 D HN 0.371 nan 8.370 nan 0.000 0.523 195 S N -0.311 115.451 115.700 0.104 0.000 2.561 195 S HA 0.220 4.689 4.470 -0.000 0.000 0.294 195 S C 1.665 176.290 174.600 0.042 0.000 1.294 195 S CA 0.856 59.128 58.200 0.120 0.000 1.055 195 S CB 0.865 64.222 63.200 0.262 0.000 0.819 195 S HN 0.502 nan 8.310 nan 0.000 0.503 196 G N 1.892 110.705 108.800 0.023 0.000 2.304 196 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.252 196 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.252 196 G C 0.458 175.415 174.900 0.094 0.000 1.014 196 G CA 0.096 45.206 45.100 0.018 0.000 0.619 196 G HN 1.181 nan 8.290 nan 0.000 0.525 197 G N 1.256 110.127 108.800 0.118 0.000 2.569 197 G HA2 0.548 4.508 3.960 -0.000 0.000 0.249 197 G HA3 0.548 4.508 3.960 -0.000 0.000 0.249 197 G C -1.800 173.230 174.900 0.216 0.000 1.216 197 G CA -0.074 45.122 45.100 0.160 0.000 0.845 197 G HN 0.399 nan 8.290 nan 0.000 0.568 198 P HA 0.248 nan 4.420 nan 0.000 0.284 198 P C -1.308 176.194 177.300 0.337 0.000 1.253 198 P CA -0.437 62.831 63.100 0.280 0.000 0.800 198 P CB 1.303 33.154 31.700 0.253 0.000 0.961 199 F N 5.113 125.199 119.950 0.226 0.000 2.332 199 F HA 0.388 4.915 4.527 -0.000 0.000 0.368 199 F C -0.497 175.403 175.800 0.167 0.000 1.110 199 F CA -0.635 57.471 58.000 0.176 0.000 1.087 199 F CB 0.764 39.829 39.000 0.109 0.000 1.235 199 F HN 0.177 nan 8.300 nan 0.000 0.470 200 V N 4.383 124.260 119.914 -0.061 0.000 2.919 200 V HA 0.720 4.840 4.120 -0.000 0.000 0.316 200 V C -0.698 175.441 176.094 0.075 0.000 1.077 200 V CA -0.945 61.417 62.300 0.103 0.000 0.977 200 V CB 2.063 34.029 31.823 0.239 0.000 1.039 200 V HN 0.813 nan 8.190 nan 0.000 0.441 201 M N 2.682 122.387 119.600 0.176 0.000 2.446 201 M HA 0.533 5.012 4.480 -0.000 0.000 0.294 201 M C -0.875 175.368 176.300 -0.095 0.000 1.158 201 M CA -0.546 54.777 55.300 0.039 0.000 0.899 201 M CB 2.715 35.319 32.600 0.008 0.000 1.687 201 M HN 0.786 nan 8.290 nan 0.000 0.455 202 K N 1.314 121.399 120.400 -0.524 0.000 2.253 202 K HA 0.381 4.701 4.320 -0.000 0.000 0.277 202 K C 0.163 176.521 176.600 -0.404 0.000 1.053 202 K CA -0.131 55.621 56.287 -0.891 0.000 0.892 202 K CB 1.547 33.063 32.500 -1.639 0.000 1.102 202 K HN 0.765 nan 8.250 nan 0.000 0.469 203 S N 3.684 119.271 115.700 -0.189 0.000 2.211 203 S HA -0.147 4.323 4.470 -0.000 0.000 0.158 203 S C 0.863 175.377 174.600 -0.144 0.000 1.361 203 S CA 1.161 59.295 58.200 -0.110 0.000 2.285 203 S CB -0.418 62.793 63.200 0.019 0.000 0.432 203 S HN 1.025 nan 8.310 nan 0.000 0.351 204 N N 1.084 119.777 118.700 -0.012 0.000 2.048 204 N HA -0.362 4.378 4.740 -0.000 0.000 0.229 204 N C -0.352 175.149 175.510 -0.015 0.000 1.384 204 N CA 1.104 54.157 53.050 0.004 0.000 0.812 204 N CB -1.442 37.073 38.487 0.045 0.000 1.303 204 N HN 0.611 nan 8.380 nan 0.000 0.639 205 N N -1.174 117.491 118.700 -0.058 0.000 2.741 205 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 205 N C -0.815 174.613 175.510 -0.137 0.000 1.112 205 N CA 1.349 54.331 53.050 -0.113 0.000 0.750 205 N CB -0.981 37.468 38.487 -0.064 0.000 1.119 205 N HN 0.654 nan 8.380 nan 0.000 0.561 206 R N -0.881 119.551 120.500 -0.113 0.000 2.598 206 R HA 0.385 4.725 4.340 -0.000 0.000 0.279 206 R C -0.205 175.901 176.300 -0.322 0.000 0.984 206 R CA -0.549 55.449 56.100 -0.169 0.000 0.999 206 R CB 0.752 30.919 30.300 -0.223 0.000 1.114 206 R HN 0.034 nan 8.270 nan 0.000 0.493 207 W N 1.624 122.745 121.300 -0.298 0.000 2.316 207 W HA 0.271 4.931 4.660 -0.000 0.000 0.311 207 W C -0.452 175.681 176.519 -0.643 0.000 1.217 207 W CA 0.060 57.210 57.345 -0.326 0.000 1.199 207 W CB 0.524 29.782 29.460 -0.336 0.000 1.202 207 W HN 0.399 nan 8.180 nan 0.000 0.528 208 Y N 1.235 121.517 120.300 -0.030 0.000 2.409 208 Y HA 0.220 4.770 4.550 -0.000 0.000 0.343 208 Y C 0.138 176.021 175.900 -0.028 0.000 0.973 208 Y CA -1.327 56.733 58.100 -0.066 0.000 1.064 208 Y CB 1.830 40.261 38.460 -0.048 0.000 1.207 208 Y HN 0.305 nan 8.280 nan 0.000 0.452 209 Q N 3.527 123.381 119.800 0.090 0.000 2.377 209 Q HA 0.209 4.549 4.340 -0.000 0.000 0.249 209 Q C 0.015 176.156 176.000 0.235 0.000 1.005 209 Q CA -0.382 55.500 55.803 0.133 0.000 0.912 209 Q CB 0.585 29.364 28.738 0.070 0.000 1.223 209 Q HN 0.763 nan 8.270 nan 0.000 0.459 210 M N 1.810 121.593 119.600 0.305 0.000 2.435 210 M HA 0.267 4.747 4.480 -0.000 0.000 0.265 210 M C 0.746 177.279 176.300 0.388 0.000 1.104 210 M CA 0.535 55.999 55.300 0.273 0.000 1.140 210 M CB 0.109 32.821 32.600 0.186 0.000 1.372 210 M HN 0.566 nan 8.290 nan 0.000 0.456 211 G N 0.179 109.288 108.800 0.515 0.000 2.725 211 G HA2 0.741 4.701 3.960 -0.000 0.000 0.288 211 G HA3 0.741 4.701 3.960 -0.000 0.000 0.288 211 G C -1.502 173.633 174.900 0.392 0.000 1.399 211 G CA -0.593 44.774 45.100 0.445 0.000 0.859 211 G HN 0.132 nan 8.290 nan 0.000 0.479 212 I N 0.454 121.200 120.570 0.294 0.000 2.499 212 I HA 0.254 4.423 4.170 -0.000 0.000 0.288 212 I C -0.086 176.100 176.117 0.115 0.000 1.048 212 I CA -1.026 60.413 61.300 0.233 0.000 1.062 212 I CB 2.427 40.526 38.000 0.165 0.000 1.238 212 I HN 0.151 nan 8.210 nan 0.000 0.426 213 V N 5.014 124.971 119.914 0.072 0.000 2.475 213 V HA -0.062 4.058 4.120 -0.000 0.000 0.292 213 V C 1.016 177.051 176.094 -0.099 0.000 1.003 213 V CA 0.837 62.982 62.300 -0.259 0.000 1.120 213 V CB 0.858 32.631 31.823 -0.083 0.000 0.937 213 V HN 0.969 nan 8.190 nan 0.000 0.476 214 S N 4.705 120.294 115.700 -0.185 0.000 2.620 214 S HA 0.211 4.681 4.470 -0.000 0.000 0.234 214 S C -0.112 174.660 174.600 0.286 0.000 1.064 214 S CA 0.217 58.523 58.200 0.177 0.000 0.920 214 S CB 0.359 63.683 63.200 0.206 0.000 0.826 214 S HN 0.911 nan 8.310 nan 0.000 0.557 215 W N -0.175 121.066 121.300 -0.099 0.000 3.707 215 W HA 0.681 5.341 4.660 -0.000 0.000 0.294 215 W C -0.786 175.726 176.519 -0.012 0.000 1.248 215 W CA -0.795 56.498 57.345 -0.087 0.000 1.217 215 W CB 0.019 29.396 29.460 -0.138 0.000 1.306 215 W HN 0.183 nan 8.180 nan 0.000 0.532 216 G N 1.979 110.840 108.800 0.100 0.000 2.454 216 G HA2 0.723 4.683 3.960 -0.000 0.000 0.329 216 G HA3 0.723 4.683 3.960 -0.000 0.000 0.329 216 G C -1.342 173.657 174.900 0.166 0.000 1.177 216 G CA -0.764 44.362 45.100 0.043 0.000 0.951 216 G HN 0.642 nan 8.290 nan 0.000 0.485 225 Y N -0.597 119.746 120.300 0.072 0.000 2.605 225 Y HA 0.681 5.231 4.550 -0.000 0.000 0.343 225 Y C 0.567 176.404 175.900 -0.105 0.000 1.036 225 Y CA -1.085 56.977 58.100 -0.063 0.000 1.065 225 Y CB 2.162 40.483 38.460 -0.231 0.000 1.288 225 Y HN 0.559 nan 8.280 nan 0.000 0.481 226 G N 0.787 109.594 108.800 0.011 0.000 2.367 226 G HA2 0.536 4.496 3.960 -0.000 0.000 0.314 226 G HA3 0.536 4.496 3.960 -0.000 0.000 0.314 226 G C -1.645 172.984 174.900 -0.452 0.000 1.130 226 G CA -0.273 44.753 45.100 -0.122 0.000 0.864 226 G HN 0.278 nan 8.290 nan 0.000 0.486 227 F N 0.565 120.004 119.950 -0.851 0.000 2.443 227 F HA 0.539 5.066 4.527 -0.000 0.000 0.335 227 F C -0.474 174.734 175.800 -0.986 0.000 1.104 227 F CA -0.561 56.851 58.000 -0.980 0.000 1.013 227 F CB 1.929 39.795 39.000 -1.889 0.000 1.136 227 F HN 0.301 nan 8.300 nan 0.000 0.470 228 Y N 0.207 120.073 120.300 -0.722 0.000 2.446 228 Y HA 0.405 4.955 4.550 -0.000 0.000 0.345 228 Y C 0.300 175.898 175.900 -0.503 0.000 0.984 228 Y CA -1.393 56.274 58.100 -0.721 0.000 1.058 228 Y CB 1.666 39.280 38.460 -1.410 0.000 1.220 228 Y HN 0.420 nan 8.280 nan 0.000 0.455 229 T N 2.905 117.427 114.554 -0.053 0.000 2.888 229 T HA -0.040 4.310 4.350 -0.000 0.000 0.301 229 T C -0.101 174.715 174.700 0.194 0.000 1.001 229 T CA -0.076 62.083 62.100 0.098 0.000 1.147 229 T CB -0.159 68.789 68.868 0.133 0.000 0.931 229 T HN 0.464 nan 8.240 nan 0.000 0.541 230 H N 4.673 123.862 119.070 0.198 0.000 3.205 230 H HA 0.141 4.697 4.556 -0.000 0.000 0.262 230 H C 1.093 176.568 175.328 0.245 0.000 1.333 230 H CA -0.498 55.749 56.048 0.333 0.000 1.499 230 H CB -0.223 29.708 29.762 0.282 0.000 1.609 230 H HN 0.394 nan 8.280 nan 0.000 0.498 231 V N 5.645 125.793 119.914 0.390 0.000 2.324 231 V HA -0.311 3.808 4.120 -0.000 0.000 0.250 231 V C 2.243 178.536 176.094 0.331 0.000 1.060 231 V CA 1.945 64.437 62.300 0.320 0.000 1.042 231 V CB -0.938 31.051 31.823 0.276 0.000 0.650 231 V HN 0.578 nan 8.190 nan 0.000 0.450 232 F N 1.447 121.590 119.950 0.321 0.000 2.134 232 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 232 F C 2.579 178.492 175.800 0.189 0.000 1.097 232 F CA 1.589 59.733 58.000 0.239 0.000 1.264 232 F CB -0.330 38.804 39.000 0.223 0.000 1.001 232 F HN -0.028 nan 8.300 nan 0.000 0.479 233 R N 0.403 120.926 120.500 0.038 0.000 2.200 233 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 233 R C 1.687 177.892 176.300 -0.158 0.000 1.127 233 R CA 1.227 57.190 56.100 -0.228 0.000 0.989 233 R CB -0.705 29.435 30.300 -0.268 0.000 0.869 233 R HN 0.397 nan 8.270 nan 0.000 0.459 234 L N 0.144 121.351 121.223 -0.026 0.000 2.769 234 L HA 0.160 4.500 4.340 -0.000 0.000 0.240 234 L C 1.868 178.807 176.870 0.114 0.000 1.163 234 L CA -0.195 54.687 54.840 0.071 0.000 0.962 234 L CB 0.113 42.245 42.059 0.122 0.000 1.258 234 L HN -0.100 nan 8.230 nan 0.000 0.513 235 K N 1.117 121.484 120.400 -0.055 0.000 2.074 235 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 235 K C 2.044 178.617 176.600 -0.044 0.000 1.048 235 K CA 1.457 57.709 56.287 -0.058 0.000 0.926 235 K CB 0.174 32.570 32.500 -0.173 0.000 0.713 235 K HN -0.030 nan 8.250 nan 0.000 0.444 236 K N -0.267 120.104 120.400 -0.049 0.000 2.032 236 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 236 K C 1.931 178.546 176.600 0.025 0.000 1.048 236 K CA 1.610 57.885 56.287 -0.019 0.000 0.927 236 K CB -0.940 31.556 32.500 -0.006 0.000 0.712 236 K HN 0.410 nan 8.250 nan 0.000 0.441 237 W N 2.023 123.309 121.300 -0.024 0.000 2.335 237 W HA -0.120 4.540 4.660 -0.000 0.000 0.311 237 W C 1.820 178.298 176.519 -0.068 0.000 1.213 237 W CA 1.322 58.663 57.345 -0.006 0.000 1.274 237 W CB -0.438 29.105 29.460 0.138 0.000 1.148 237 W HN -0.043 nan 8.180 nan 0.000 0.498 238 I N 0.556 121.012 120.570 -0.190 0.000 2.151 238 I HA -0.411 3.758 4.170 -0.000 0.000 0.243 238 I C 2.529 178.310 176.117 -0.561 0.000 1.080 238 I CA 1.981 62.983 61.300 -0.496 0.000 1.339 238 I CB -0.802 37.096 38.000 -0.170 0.000 1.039 238 I HN 0.132 nan 8.210 nan 0.000 0.409 239 Q N 0.349 119.946 119.800 -0.339 0.000 2.119 239 Q HA -0.229 4.111 4.340 -0.000 0.000 0.201 239 Q C 2.250 178.045 176.000 -0.342 0.000 0.972 239 Q CA 1.316 56.938 55.803 -0.302 0.000 0.847 239 Q CB -0.112 28.527 28.738 -0.164 0.000 0.903 239 Q HN 0.361 nan 8.270 nan 0.000 0.433 240 K N 0.348 120.551 120.400 -0.329 0.000 2.001 240 K HA -0.216 4.104 4.320 -0.000 0.000 0.214 240 K C 1.993 178.351 176.600 -0.404 0.000 1.050 240 K CA 1.848 57.963 56.287 -0.287 0.000 0.934 240 K CB -0.190 32.175 32.500 -0.225 0.000 0.718 240 K HN 0.055 nan 8.250 nan 0.000 0.443 241 V N 1.709 121.201 119.914 -0.704 0.000 2.255 241 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 241 V C 2.363 177.940 176.094 -0.862 0.000 1.051 241 V CA 2.043 63.837 62.300 -0.843 0.000 1.018 241 V CB -0.408 30.654 31.823 -1.270 0.000 0.641 241 V HN 0.350 nan 8.190 nan 0.000 0.445 242 I N 0.050 119.986 120.570 -1.057 0.000 2.361 242 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 242 I C 2.193 178.107 176.117 -0.338 0.000 1.133 242 I CA 1.601 62.217 61.300 -1.139 0.000 1.413 242 I CB -0.464 36.865 38.000 -1.118 0.000 1.073 242 I HN 0.341 nan 8.210 nan 0.000 0.424 243 D N 0.181 120.454 120.400 -0.210 0.000 2.097 243 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 243 D C 2.130 178.516 176.300 0.143 0.000 0.984 243 D CA 1.230 55.228 54.000 -0.004 0.000 0.826 243 D CB -0.057 40.701 40.800 -0.070 0.000 0.973 243 D HN 0.370 nan 8.370 nan 0.000 0.460 244 Q N -1.517 118.341 119.800 0.095 0.000 2.107 244 Q HA 0.053 4.393 4.340 -0.000 0.000 0.195 244 Q C -0.414 175.826 176.000 0.399 0.000 0.964 244 Q CA 0.448 56.338 55.803 0.145 0.000 0.833 244 Q CB 0.451 29.217 28.738 0.047 0.000 0.910 244 Q HN 0.107 nan 8.270 nan 0.000 0.465 245 F N 0.000 119.895 119.950 -0.092 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.019 58.000 0.032 0.000 1.383 245 F CB 0.000 39.107 39.000 0.179 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574