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 1uf3_1_E DATA FIRST_RESID 2 DATA SEQUENCE RRTVRYILAT SNPXGDLEAL EKFVKLAPDT GADAIALIGN LXPKAAKSRD DATA SEQUENCE YAAFFRILSE AHLPTAYVPG PQDAPIWEYL REAANVELVH PEXRNVHETF DATA SEQUENCE TFWRGPYLVA GVGGEIADEG EPEEHEALRY PAWVAEYRLK ALWELKDYPK DATA SEQUENCE IFLFHTXPYH KGLNEQGSHE VAHLIKTHNP LLVLVAGKGQ KHEXLGASWV DATA SEQUENCE VVPGDLSEGE YSLLDLRARK LETGNVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.313 176.300 0.021 0.000 0.893 2 R CA 0.000 56.106 56.100 0.010 0.000 0.921 2 R CB 0.000 30.301 30.300 0.001 0.000 0.687 3 R N -0.286 120.228 120.500 0.022 0.000 3.029 3 R HA 0.491 4.831 4.340 0.001 0.000 0.239 3 R C -0.552 175.782 176.300 0.056 0.000 1.351 3 R CA -0.929 55.195 56.100 0.040 0.000 1.052 3 R CB 1.207 31.532 30.300 0.041 0.000 1.354 3 R HN 0.436 nan 8.270 nan 0.000 0.499 4 T N 1.136 115.738 114.554 0.081 0.000 2.946 4 T HA 0.021 4.372 4.350 0.001 0.000 0.312 4 T C 0.034 174.798 174.700 0.107 0.000 1.066 4 T CA -0.002 62.176 62.100 0.130 0.000 1.138 4 T CB 0.333 69.287 68.868 0.144 0.000 1.014 4 T HN 0.105 nan 8.240 nan 0.000 0.544 5 V N 4.908 124.908 119.914 0.143 0.000 2.427 5 V HA 0.222 4.342 4.120 0.001 0.000 0.268 5 V C 1.220 177.281 176.094 -0.056 0.000 1.046 5 V CA 0.167 62.471 62.300 0.006 0.000 0.970 5 V CB 0.710 32.509 31.823 -0.041 0.000 1.001 5 V HN 0.831 nan 8.190 nan 0.000 0.476 6 R N 4.054 124.487 120.500 -0.112 0.000 2.197 6 R HA 0.203 4.544 4.340 0.001 0.000 0.188 6 R C -0.234 175.816 176.300 -0.416 0.000 1.015 6 R CA -0.041 55.881 56.100 -0.296 0.000 1.132 6 R CB 0.347 30.384 30.300 -0.438 0.000 1.134 6 R HN 0.547 nan 8.270 nan 0.000 0.560 7 Y N 1.163 121.459 120.300 -0.006 0.000 2.320 7 Y HA 0.455 5.006 4.550 0.001 0.000 0.334 7 Y C -0.230 175.659 175.900 -0.018 0.000 1.055 7 Y CA -0.676 57.427 58.100 0.005 0.000 1.143 7 Y CB 1.376 39.837 38.460 0.002 0.000 1.193 7 Y HN 0.007 nan 8.280 nan 0.000 0.477 8 I N 5.051 125.707 120.570 0.143 0.000 2.439 8 I HA 0.189 4.360 4.170 0.001 0.000 0.285 8 I C -1.138 175.061 176.117 0.137 0.000 1.021 8 I CA -0.917 60.445 61.300 0.103 0.000 1.091 8 I CB 1.655 39.728 38.000 0.122 0.000 1.242 8 I HN 0.380 nan 8.210 nan 0.000 0.439 9 L N 7.098 128.385 121.223 0.107 0.000 2.319 9 L HA 0.770 5.111 4.340 0.001 0.000 0.280 9 L C -0.066 176.978 176.870 0.290 0.000 1.099 9 L CA 0.486 55.403 54.840 0.128 0.000 0.828 9 L CB 0.765 42.764 42.059 -0.099 0.000 1.150 9 L HN 0.756 nan 8.230 nan 0.000 0.442 10 A N 3.302 126.364 122.820 0.404 0.000 2.594 10 A HA 0.867 5.188 4.320 0.001 0.000 0.291 10 A C -0.564 177.225 177.584 0.342 0.000 1.105 10 A CA 0.010 52.283 52.037 0.394 0.000 0.694 10 A CB 1.850 20.970 19.000 0.200 0.000 1.291 10 A HN 0.736 nan 8.150 nan 0.000 0.410 11 T N -0.941 113.683 114.554 0.117 0.000 2.677 11 T HA 0.714 5.065 4.350 0.001 0.000 0.305 11 T C -1.113 173.554 174.700 -0.055 0.000 1.569 11 T CA 0.427 62.511 62.100 -0.026 0.000 0.984 11 T CB 0.975 69.676 68.868 -0.278 0.000 1.629 11 T HN 2.369 nan 8.240 nan 0.000 0.494 12 S N 1.117 116.780 115.700 -0.061 0.000 2.638 12 S HA 0.606 5.077 4.470 0.001 0.000 0.274 12 S C -0.268 174.316 174.600 -0.027 0.000 1.157 12 S CA -0.180 58.003 58.200 -0.029 0.000 0.826 12 S CB 1.233 64.418 63.200 -0.025 0.000 1.139 12 S HN 1.337 nan 8.310 nan 0.000 0.474 13 N N 0.890 119.593 118.700 0.006 0.000 2.686 13 N HA -0.097 4.644 4.740 0.001 0.000 0.261 13 N C -2.614 172.884 175.510 -0.021 0.000 1.001 13 N CA 0.704 53.757 53.050 0.005 0.000 0.764 13 N CB -0.883 37.623 38.487 0.031 0.000 0.898 13 N HN 0.503 nan 8.380 nan 0.000 0.544 17 D N 2.033 122.435 120.400 0.003 0.000 2.441 17 D HA 0.174 4.815 4.640 0.001 0.000 0.243 17 D C 1.791 178.076 176.300 -0.025 0.000 1.257 17 D CA -0.179 53.814 54.000 -0.012 0.000 1.027 17 D CB 0.082 40.873 40.800 -0.013 0.000 1.084 17 D HN 0.253 nan 8.370 nan 0.000 0.514 18 L N 2.143 123.343 121.223 -0.039 0.000 2.275 18 L HA -0.117 4.223 4.340 0.001 0.000 0.215 18 L C 2.138 178.956 176.870 -0.086 0.000 1.119 18 L CA 0.753 55.540 54.840 -0.089 0.000 0.790 18 L CB -0.074 41.938 42.059 -0.078 0.000 0.919 18 L HN 0.329 nan 8.230 nan 0.000 0.443 19 E N 0.425 120.594 120.200 -0.052 0.000 2.028 19 E HA -0.166 4.184 4.350 0.001 0.000 0.190 19 E C 2.394 178.974 176.600 -0.033 0.000 0.984 19 E CA 1.087 57.463 56.400 -0.040 0.000 0.800 19 E CB -0.146 29.539 29.700 -0.025 0.000 0.758 19 E HN 0.471 nan 8.360 nan 0.000 0.448 20 A N 1.313 124.117 122.820 -0.025 0.000 1.908 20 A HA -0.186 4.134 4.320 0.001 0.000 0.218 20 A C 2.183 179.760 177.584 -0.011 0.000 1.181 20 A CA 1.089 53.122 52.037 -0.007 0.000 0.627 20 A CB -0.587 18.411 19.000 -0.004 0.000 0.818 20 A HN 0.216 nan 8.150 nan 0.000 0.445 21 L N 0.214 121.395 121.223 -0.069 0.000 2.012 21 L HA -0.192 4.149 4.340 0.001 0.000 0.210 21 L C 2.282 179.126 176.870 -0.044 0.000 1.073 21 L CA 2.473 57.248 54.840 -0.109 0.000 0.748 21 L CB -0.609 41.255 42.059 -0.326 0.000 0.891 21 L HN 0.538 nan 8.230 nan 0.000 0.431 22 E N -0.517 119.638 120.200 -0.076 0.000 2.085 22 E HA -0.278 4.073 4.350 0.001 0.000 0.194 22 E C 2.120 178.695 176.600 -0.041 0.000 0.994 22 E CA 1.653 58.014 56.400 -0.064 0.000 0.801 22 E CB -0.164 29.498 29.700 -0.062 0.000 0.743 22 E HN 0.543 nan 8.360 nan 0.000 0.453 23 K N 0.314 120.700 120.400 -0.022 0.000 2.026 23 K HA -0.153 4.168 4.320 0.001 0.000 0.208 23 K C 2.024 178.589 176.600 -0.057 0.000 1.048 23 K CA 1.230 57.499 56.287 -0.030 0.000 0.929 23 K CB -0.329 32.168 32.500 -0.005 0.000 0.713 23 K HN 0.040 nan 8.250 nan 0.000 0.439 24 F N 1.956 121.791 119.950 -0.192 0.000 2.043 24 F HA -0.292 4.235 4.527 0.001 0.000 0.297 24 F C 1.980 177.646 175.800 -0.223 0.000 1.121 24 F CA 1.465 59.301 58.000 -0.274 0.000 1.199 24 F CB -0.512 38.365 39.000 -0.205 0.000 0.968 24 F HN -0.270 nan 8.300 nan 0.000 0.478 25 V N 0.805 120.654 119.914 -0.109 0.000 2.332 25 V HA -0.344 3.776 4.120 0.001 0.000 0.248 25 V C 2.518 178.492 176.094 -0.199 0.000 1.055 25 V CA 2.338 64.527 62.300 -0.185 0.000 1.038 25 V CB -0.888 30.890 31.823 -0.075 0.000 0.651 25 V HN 0.362 nan 8.190 nan 0.000 0.450 26 K N -0.103 120.209 120.400 -0.147 0.000 2.063 26 K HA -0.171 4.150 4.320 0.001 0.000 0.208 26 K C 2.105 178.612 176.600 -0.155 0.000 1.048 26 K CA 1.541 57.754 56.287 -0.122 0.000 0.928 26 K CB -0.195 32.253 32.500 -0.086 0.000 0.713 26 K HN 0.429 nan 8.250 nan 0.000 0.442 27 L N 0.372 121.463 121.223 -0.221 0.000 2.056 27 L HA -0.158 4.182 4.340 0.001 0.000 0.207 27 L C 2.590 179.318 176.870 -0.238 0.000 1.078 27 L CA 0.997 55.698 54.840 -0.232 0.000 0.749 27 L CB -0.823 41.032 42.059 -0.341 0.000 0.901 27 L HN 0.257 nan 8.230 nan 0.000 0.433 28 A N 0.962 123.586 122.820 -0.325 0.000 1.900 28 A HA -0.276 4.045 4.320 0.001 0.000 0.225 28 A C 0.125 177.607 177.584 -0.169 0.000 1.414 28 A CA 2.861 54.731 52.037 -0.278 0.000 0.702 28 A CB -2.274 16.560 19.000 -0.276 0.000 0.845 28 A HN 0.301 nan 8.150 nan 0.000 0.478 29 P HA -0.144 nan 4.420 nan 0.000 0.214 29 P C 0.650 177.895 177.300 -0.092 0.000 1.163 29 P CA 1.675 64.717 63.100 -0.097 0.000 0.889 29 P CB -0.196 31.455 31.700 -0.082 0.000 0.790 30 D N -1.761 118.585 120.400 -0.090 0.000 2.310 30 D HA -0.089 4.552 4.640 0.001 0.000 0.212 30 D C 1.815 178.063 176.300 -0.087 0.000 0.965 30 D CA 1.513 55.466 54.000 -0.078 0.000 0.879 30 D CB -0.794 39.968 40.800 -0.063 0.000 0.921 30 D HN 0.306 nan 8.370 nan 0.000 0.510 31 T N -3.036 111.459 114.554 -0.099 0.000 3.055 31 T HA 0.166 4.517 4.350 0.001 0.000 0.265 31 T C 1.721 176.328 174.700 -0.156 0.000 1.111 31 T CA 0.956 62.995 62.100 -0.101 0.000 1.118 31 T CB 0.075 68.898 68.868 -0.075 0.000 0.909 31 T HN 0.183 nan 8.240 nan 0.000 0.501 32 G N 1.308 110.024 108.800 -0.140 0.000 2.136 32 G HA2 -0.034 3.927 3.960 0.001 0.000 0.242 32 G HA3 -0.034 3.927 3.960 0.001 0.000 0.242 32 G C 0.277 175.117 174.900 -0.100 0.000 0.989 32 G CA -0.009 44.996 45.100 -0.158 0.000 0.682 32 G HN 1.240 nan 8.290 nan 0.000 0.522 33 A N -0.104 122.677 122.820 -0.066 0.000 2.540 33 A HA 0.484 4.804 4.320 0.001 0.000 0.239 33 A C 1.180 178.759 177.584 -0.009 0.000 1.061 33 A CA 0.958 52.995 52.037 0.000 0.000 0.758 33 A CB 0.306 19.273 19.000 -0.055 0.000 0.991 33 A HN 0.253 nan 8.150 nan 0.000 0.502 34 D N 0.469 120.877 120.400 0.013 0.000 2.346 34 D HA 0.371 5.012 4.640 0.001 0.000 0.206 34 D C 0.618 176.787 176.300 -0.217 0.000 1.001 34 D CA 1.553 55.514 54.000 -0.066 0.000 0.871 34 D CB 0.458 41.236 40.800 -0.037 0.000 0.943 34 D HN 0.764 nan 8.370 nan 0.000 0.518 35 A N -0.077 122.597 122.820 -0.243 0.000 2.564 35 A HA 0.667 4.987 4.320 0.001 0.000 0.291 35 A C -1.655 175.828 177.584 -0.168 0.000 1.102 35 A CA -0.613 51.177 52.037 -0.413 0.000 0.660 35 A CB 0.990 19.343 19.000 -1.078 0.000 1.283 35 A HN -0.011 nan 8.150 nan 0.000 0.430 36 I N -0.153 120.384 120.570 -0.056 0.000 2.647 36 I HA 0.678 4.849 4.170 0.001 0.000 0.295 36 I C 0.051 176.377 176.117 0.349 0.000 1.078 36 I CA -0.711 60.689 61.300 0.166 0.000 1.048 36 I CB 2.303 40.420 38.000 0.195 0.000 1.239 36 I HN 0.895 nan 8.210 nan 0.000 0.421 37 A N 6.522 129.561 122.820 0.366 0.000 2.359 37 A HA 0.838 5.159 4.320 0.001 0.000 0.303 37 A C -1.508 176.250 177.584 0.289 0.000 1.066 37 A CA -0.430 51.812 52.037 0.342 0.000 0.730 37 A CB 1.501 20.660 19.000 0.266 0.000 1.211 37 A HN 0.707 nan 8.150 nan 0.000 0.439 38 L N 3.361 124.762 121.223 0.296 0.000 2.410 38 L HA 0.771 5.112 4.340 0.001 0.000 0.270 38 L C -1.488 175.506 176.870 0.206 0.000 0.983 38 L CA -0.678 54.297 54.840 0.225 0.000 0.822 38 L CB 1.499 43.714 42.059 0.260 0.000 1.285 38 L HN 0.680 nan 8.230 nan 0.000 0.409 39 I N 3.727 124.367 120.570 0.118 0.000 2.493 39 I HA 0.489 4.659 4.170 0.001 0.000 0.298 39 I C 0.989 177.158 176.117 0.086 0.000 0.998 39 I CA -0.526 60.837 61.300 0.104 0.000 1.137 39 I CB 1.911 39.953 38.000 0.069 0.000 1.310 39 I HN 0.722 nan 8.210 nan 0.000 0.445 40 G N 4.000 112.843 108.800 0.072 0.000 2.583 40 G HA2 0.064 4.025 3.960 0.001 0.000 0.275 40 G HA3 0.064 4.025 3.960 0.001 0.000 0.275 40 G C -0.036 174.919 174.900 0.091 0.000 1.342 40 G CA -0.561 44.533 45.100 -0.011 0.000 1.030 40 G HN 0.648 nan 8.290 nan 0.000 0.520 41 N N 0.209 118.898 118.700 -0.018 0.000 2.483 41 N HA 0.085 4.826 4.740 0.001 0.000 0.264 41 N C 0.672 176.065 175.510 -0.196 0.000 1.197 41 N CA 0.005 52.963 53.050 -0.153 0.000 0.927 41 N CB 1.051 39.443 38.487 -0.158 0.000 1.065 41 N HN 0.232 nan 8.380 nan 0.000 0.461 45 K N 0.527 120.887 120.400 -0.066 0.000 2.074 45 K HA -0.137 4.184 4.320 0.001 0.000 0.209 45 K C 1.564 178.153 176.600 -0.018 0.000 1.048 45 K CA 2.054 58.316 56.287 -0.043 0.000 0.926 45 K CB -0.590 31.884 32.500 -0.043 0.000 0.713 45 K HN 0.492 nan 8.250 nan 0.000 0.444 46 A N 0.897 123.701 122.820 -0.026 0.000 2.125 46 A HA 0.099 4.420 4.320 0.001 0.000 0.219 46 A C 1.042 178.622 177.584 -0.008 0.000 1.156 46 A CA 0.999 53.028 52.037 -0.012 0.000 0.671 46 A CB -0.617 18.371 19.000 -0.019 0.000 0.794 46 A HN 0.508 nan 8.150 nan 0.000 0.459 47 A N -0.269 122.531 122.820 -0.032 0.000 2.448 47 A HA 0.468 4.789 4.320 0.001 0.000 0.239 47 A C 0.543 178.165 177.584 0.063 0.000 1.080 47 A CA 0.232 52.241 52.037 -0.048 0.000 0.779 47 A CB 0.271 19.144 19.000 -0.213 0.000 1.026 47 A HN 0.255 nan 8.150 nan 0.000 0.499 48 K N -0.171 120.277 120.400 0.080 0.000 2.378 48 K HA 0.454 4.774 4.320 0.001 0.000 0.244 48 K C 1.457 178.203 176.600 0.242 0.000 1.039 48 K CA -0.491 55.890 56.287 0.156 0.000 0.863 48 K CB 1.344 33.899 32.500 0.093 0.000 1.326 48 K HN 0.638 nan 8.250 nan 0.000 0.460 49 S N 1.163 117.000 115.700 0.228 0.000 2.378 49 S HA -0.271 4.200 4.470 0.001 0.000 0.229 49 S C 1.659 176.393 174.600 0.223 0.000 1.052 49 S CA 2.370 60.715 58.200 0.243 0.000 1.084 49 S CB -0.341 62.949 63.200 0.149 0.000 0.950 49 S HN 0.612 nan 8.310 nan 0.000 0.440 50 R N 1.572 122.154 120.500 0.138 0.000 2.139 50 R HA -0.129 4.212 4.340 0.001 0.000 0.243 50 R C 1.315 177.663 176.300 0.081 0.000 1.145 50 R CA 1.864 58.025 56.100 0.101 0.000 0.976 50 R CB -0.734 29.605 30.300 0.064 0.000 0.866 50 R HN 0.345 nan 8.270 nan 0.000 0.449 51 D N 0.506 120.933 120.400 0.046 0.000 2.117 51 D HA -0.157 4.484 4.640 0.001 0.000 0.197 51 D C 1.822 178.059 176.300 -0.105 0.000 0.987 51 D CA 1.390 55.350 54.000 -0.065 0.000 0.829 51 D CB -0.327 40.368 40.800 -0.175 0.000 0.961 51 D HN 0.334 nan 8.370 nan 0.000 0.460 52 Y N 1.640 121.922 120.300 -0.030 0.000 2.242 52 Y HA -0.118 4.433 4.550 0.001 0.000 0.291 52 Y C 2.609 178.521 175.900 0.021 0.000 1.137 52 Y CA 0.925 58.955 58.100 -0.117 0.000 1.181 52 Y CB -0.446 37.991 38.460 -0.038 0.000 0.989 52 Y HN -0.077 nan 8.280 nan 0.000 0.527 53 A N 0.320 123.296 122.820 0.260 0.000 1.873 53 A HA -0.242 4.079 4.320 0.001 0.000 0.218 53 A C 2.452 180.135 177.584 0.166 0.000 1.193 53 A CA 2.217 54.397 52.037 0.239 0.000 0.629 53 A CB -1.335 17.764 19.000 0.164 0.000 0.826 53 A HN 0.421 nan 8.150 nan 0.000 0.447 54 A N -1.536 121.337 122.820 0.089 0.000 1.898 54 A HA -0.020 4.301 4.320 0.001 0.000 0.216 54 A C 2.073 179.659 177.584 0.003 0.000 1.181 54 A CA 1.537 53.595 52.037 0.035 0.000 0.620 54 A CB -0.737 18.266 19.000 0.006 0.000 0.819 54 A HN 0.658 nan 8.150 nan 0.000 0.442 55 F N -0.283 119.555 119.950 -0.187 0.000 2.065 55 F HA -0.224 4.303 4.527 0.001 0.000 0.298 55 F C 1.993 177.646 175.800 -0.245 0.000 1.112 55 F CA 2.121 59.940 58.000 -0.302 0.000 1.212 55 F CB -0.350 38.326 39.000 -0.540 0.000 0.975 55 F HN 0.258 nan 8.300 nan 0.000 0.476 56 F N -0.170 119.886 119.950 0.178 0.000 2.234 56 F HA -0.115 4.412 4.527 0.001 0.000 0.299 56 F C 2.662 178.413 175.800 -0.081 0.000 1.087 56 F CA 1.002 59.020 58.000 0.030 0.000 1.340 56 F CB -0.503 38.528 39.000 0.052 0.000 1.031 56 F HN -0.135 nan 8.300 nan 0.000 0.500 57 R N 1.202 121.770 120.500 0.113 0.000 2.083 57 R HA -0.184 4.156 4.340 0.001 0.000 0.237 57 R C 2.170 178.428 176.300 -0.070 0.000 1.137 57 R CA 1.756 57.862 56.100 0.011 0.000 0.951 57 R CB -0.547 29.766 30.300 0.020 0.000 0.851 57 R HN 0.285 nan 8.270 nan 0.000 0.434 58 I N 0.938 121.442 120.570 -0.110 0.000 2.163 58 I HA -0.325 3.846 4.170 0.001 0.000 0.243 58 I C 2.532 178.550 176.117 -0.165 0.000 1.085 58 I CA 1.176 62.382 61.300 -0.156 0.000 1.347 58 I CB -0.235 37.625 38.000 -0.233 0.000 1.044 58 I HN 0.299 nan 8.210 nan 0.000 0.408 59 L N 0.563 121.666 121.223 -0.200 0.000 2.131 59 L HA -0.222 4.119 4.340 0.001 0.000 0.210 59 L C 2.726 179.541 176.870 -0.092 0.000 1.092 59 L CA 1.757 56.525 54.840 -0.119 0.000 0.759 59 L CB -0.249 41.767 42.059 -0.072 0.000 0.903 59 L HN 0.401 nan 8.230 nan 0.000 0.435 60 S N -1.136 114.467 115.700 -0.162 0.000 2.469 60 S HA -0.168 4.303 4.470 0.001 0.000 0.238 60 S C 1.521 175.891 174.600 -0.383 0.000 0.998 60 S CA 0.957 58.933 58.200 -0.374 0.000 0.957 60 S CB -0.427 62.355 63.200 -0.696 0.000 0.764 60 S HN 0.571 nan 8.310 nan 0.000 0.514 61 E N 1.767 121.857 120.200 -0.184 0.000 2.268 61 E HA -0.025 4.325 4.350 0.001 0.000 0.195 61 E C 2.337 178.987 176.600 0.084 0.000 0.995 61 E CA 0.828 57.210 56.400 -0.029 0.000 0.836 61 E CB -0.465 29.234 29.700 -0.002 0.000 0.763 61 E HN 0.745 nan 8.360 nan 0.000 0.491 62 A N 1.229 124.036 122.820 -0.022 0.000 1.948 62 A HA -0.242 4.078 4.320 0.001 0.000 0.220 62 A C 0.414 178.058 177.584 0.101 0.000 1.177 62 A CA 1.896 53.937 52.037 0.006 0.000 0.636 62 A CB -0.736 18.245 19.000 -0.030 0.000 0.815 62 A HN 0.454 nan 8.150 nan 0.000 0.449 63 H N -2.656 116.400 119.070 -0.023 0.000 2.791 63 H HA -0.104 4.453 4.556 0.001 0.000 0.302 63 H C -0.562 174.756 175.328 -0.016 0.000 1.198 63 H CA 0.922 56.974 56.048 0.006 0.000 1.145 63 H CB -1.818 27.947 29.762 0.005 0.000 1.385 63 H HN 0.464 nan 8.280 nan 0.000 0.409 64 L N -0.703 120.536 121.223 0.026 0.000 2.350 64 L HA 0.511 4.851 4.340 0.001 0.000 0.260 64 L C -2.153 174.673 176.870 -0.073 0.000 1.015 64 L CA -2.269 52.547 54.840 -0.039 0.000 0.821 64 L CB 2.102 44.116 42.059 -0.075 0.000 1.370 64 L HN -0.208 nan 8.230 nan 0.000 0.416 65 P HA 0.072 nan 4.420 nan 0.000 0.263 65 P C -1.161 176.047 177.300 -0.153 0.000 1.195 65 P CA 0.360 63.312 63.100 -0.247 0.000 0.762 65 P CB 0.518 31.780 31.700 -0.731 0.000 0.799 66 T N 2.361 117.015 114.554 0.167 0.000 2.916 66 T HA 0.702 5.053 4.350 0.001 0.000 0.298 66 T C -0.833 174.106 174.700 0.398 0.000 1.031 66 T CA -0.451 61.843 62.100 0.322 0.000 0.993 66 T CB 1.729 70.787 68.868 0.315 0.000 1.045 66 T HN 0.264 nan 8.240 nan 0.000 0.454 67 A N 2.901 125.983 122.820 0.436 0.000 2.371 67 A HA 0.929 5.249 4.320 0.001 0.000 0.311 67 A C -1.568 176.093 177.584 0.128 0.000 1.068 67 A CA -0.871 51.213 52.037 0.079 0.000 0.744 67 A CB 0.969 19.968 19.000 -0.002 0.000 1.239 67 A HN 0.849 nan 8.150 nan 0.000 0.435 68 Y N -1.203 119.197 120.300 0.168 0.000 2.615 68 Y HA 0.831 5.382 4.550 0.001 0.000 0.341 68 Y C -0.805 175.198 175.900 0.171 0.000 1.089 68 Y CA -1.637 56.581 58.100 0.197 0.000 1.049 68 Y CB 1.256 39.912 38.460 0.326 0.000 1.296 68 Y HN 0.534 nan 8.280 nan 0.000 0.470 69 V N 2.817 122.921 119.914 0.315 0.000 2.888 69 V HA 0.616 4.737 4.120 0.001 0.000 0.309 69 V C -2.452 173.644 176.094 0.004 0.000 1.114 69 V CA -2.338 60.050 62.300 0.147 0.000 0.940 69 V CB 3.151 35.008 31.823 0.057 0.000 1.021 69 V HN 0.774 nan 8.190 nan 0.000 0.426 70 P HA 0.386 nan 4.420 nan 0.000 0.278 70 P C -0.331 176.740 177.300 -0.383 0.000 1.266 70 P CA -0.062 62.677 63.100 -0.600 0.000 0.807 70 P CB 1.584 32.525 31.700 -1.265 0.000 1.094 71 G N -0.347 108.226 108.800 -0.378 0.000 2.601 71 G HA2 0.431 4.391 3.960 0.001 0.000 0.317 71 G HA3 0.431 4.391 3.960 0.001 0.000 0.317 71 G C -2.063 172.562 174.900 -0.458 0.000 1.246 71 G CA -1.731 43.102 45.100 -0.445 0.000 1.012 71 G HN 0.198 nan 8.290 nan 0.000 0.494 72 P HA -0.081 nan 4.420 nan 0.000 0.219 72 P C 1.418 178.552 177.300 -0.276 0.000 1.146 72 P CA 1.190 64.067 63.100 -0.371 0.000 0.808 72 P CB 0.307 31.798 31.700 -0.348 0.000 0.779 73 Q N -1.403 118.246 119.800 -0.252 0.000 2.392 73 Q HA 0.004 4.344 4.340 0.001 0.000 0.203 73 Q C 0.158 176.071 176.000 -0.144 0.000 0.917 73 Q CA 0.172 55.872 55.803 -0.172 0.000 0.939 73 Q CB 0.034 28.688 28.738 -0.140 0.000 1.063 73 Q HN 0.246 nan 8.270 nan 0.000 0.516 74 D N 1.491 121.776 120.400 -0.191 0.000 2.885 74 D HA 0.157 4.798 4.640 0.001 0.000 0.234 74 D C -0.585 175.619 176.300 -0.160 0.000 1.129 74 D CA 0.198 54.123 54.000 -0.125 0.000 0.991 74 D CB 0.023 40.659 40.800 -0.273 0.000 1.137 74 D HN 0.150 nan 8.370 nan 0.000 0.459 75 A N 1.258 124.014 122.820 -0.107 0.000 2.356 75 A HA 0.681 5.002 4.320 0.001 0.000 0.323 75 A C -2.527 175.040 177.584 -0.029 0.000 1.119 75 A CA -1.528 50.438 52.037 -0.120 0.000 0.790 75 A CB 1.276 20.194 19.000 -0.137 0.000 1.273 75 A HN -0.040 nan 8.150 nan 0.000 0.452 76 P HA 0.184 nan 4.420 nan 0.000 0.271 76 P C 0.945 178.133 177.300 -0.187 0.000 1.218 76 P CA -0.418 62.628 63.100 -0.090 0.000 0.780 76 P CB 0.533 32.293 31.700 0.100 0.000 0.901 77 I N 1.673 122.006 120.570 -0.395 0.000 2.248 77 I HA -0.199 3.972 4.170 0.001 0.000 0.248 77 I C 1.268 177.185 176.117 -0.333 0.000 1.107 77 I CA 1.496 62.527 61.300 -0.449 0.000 1.373 77 I CB -0.676 36.916 38.000 -0.680 0.000 1.055 77 I HN 0.436 nan 8.210 nan 0.000 0.418 78 W N 0.770 122.050 121.300 -0.034 0.000 2.421 78 W HA -0.099 4.562 4.660 0.002 0.000 0.270 78 W C 2.381 178.879 176.519 -0.035 0.000 1.233 78 W CA 0.844 58.183 57.345 -0.011 0.000 1.226 78 W CB -0.543 28.923 29.460 0.009 0.000 1.121 78 W HN 0.155 nan 8.180 nan 0.000 0.579 79 E N -0.366 119.888 120.200 0.091 0.000 2.072 79 E HA -0.243 4.108 4.350 0.001 0.000 0.190 79 E C 1.818 178.298 176.600 -0.199 0.000 0.982 79 E CA 1.404 57.798 56.400 -0.010 0.000 0.803 79 E CB -0.599 29.098 29.700 -0.006 0.000 0.755 79 E HN 0.416 nan 8.360 nan 0.000 0.453 80 Y N 1.539 121.515 120.300 -0.541 0.000 2.145 80 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 80 Y C 2.177 177.997 175.900 -0.132 0.000 1.145 80 Y CA 1.146 58.883 58.100 -0.604 0.000 1.148 80 Y CB -0.338 37.796 38.460 -0.542 0.000 0.981 80 Y HN -0.008 nan 8.280 nan 0.000 0.507 81 L N 0.816 121.979 121.223 -0.100 0.000 2.042 81 L HA -0.173 4.168 4.340 0.001 0.000 0.210 81 L C 2.559 179.383 176.870 -0.076 0.000 1.076 81 L CA 2.013 56.787 54.840 -0.110 0.000 0.749 81 L CB -0.795 41.317 42.059 0.089 0.000 0.893 81 L HN 0.204 nan 8.230 nan 0.000 0.432 82 R N -0.217 120.292 120.500 0.014 0.000 2.075 82 R HA -0.103 4.238 4.340 0.001 0.000 0.232 82 R C 2.101 178.397 176.300 -0.007 0.000 1.126 82 R CA 1.464 57.581 56.100 0.028 0.000 0.963 82 R CB -0.465 29.879 30.300 0.073 0.000 0.858 82 R HN 0.357 nan 8.270 nan 0.000 0.435 83 E N 0.112 120.324 120.200 0.019 0.000 2.152 83 E HA -0.040 4.311 4.350 0.001 0.000 0.192 83 E C 1.814 178.345 176.600 -0.114 0.000 0.983 83 E CA 1.164 57.629 56.400 0.109 0.000 0.818 83 E CB -0.305 29.615 29.700 0.367 0.000 0.758 83 E HN 0.414 nan 8.360 nan 0.000 0.467 84 A N 1.724 124.337 122.820 -0.346 0.000 1.858 84 A HA -0.086 4.234 4.320 0.001 0.000 0.216 84 A C 2.466 179.835 177.584 -0.358 0.000 1.190 84 A CA 2.122 53.732 52.037 -0.712 0.000 0.617 84 A CB -0.759 17.858 19.000 -0.637 0.000 0.827 84 A HN 0.265 nan 8.150 nan 0.000 0.443 85 A N 0.381 123.077 122.820 -0.208 0.000 1.892 85 A HA -0.272 4.049 4.320 0.001 0.000 0.218 85 A C 1.950 179.481 177.584 -0.087 0.000 1.188 85 A CA 2.103 54.071 52.037 -0.116 0.000 0.631 85 A CB -0.801 18.164 19.000 -0.058 0.000 0.822 85 A HN 0.562 nan 8.150 nan 0.000 0.447 86 N N -0.269 118.392 118.700 -0.065 0.000 2.069 86 N HA -0.132 4.609 4.740 0.001 0.000 0.191 86 N C 1.722 177.224 175.510 -0.015 0.000 1.031 86 N CA 1.574 54.611 53.050 -0.022 0.000 0.852 86 N CB -0.741 37.757 38.487 0.018 0.000 1.018 86 N HN 0.299 nan 8.380 nan 0.000 0.423 87 V N 1.378 121.260 119.914 -0.053 0.000 2.548 87 V HA -0.108 4.013 4.120 0.001 0.000 0.249 87 V C 1.619 177.732 176.094 0.032 0.000 1.055 87 V CA 1.507 63.813 62.300 0.009 0.000 1.065 87 V CB -0.234 31.555 31.823 -0.056 0.000 0.681 87 V HN 0.246 nan 8.190 nan 0.000 0.462 88 E N -0.135 120.033 120.200 -0.054 0.000 2.268 88 E HA -0.152 4.199 4.350 0.001 0.000 0.195 88 E C 2.122 178.708 176.600 -0.023 0.000 0.995 88 E CA 1.062 57.447 56.400 -0.024 0.000 0.836 88 E CB -0.135 29.521 29.700 -0.073 0.000 0.763 88 E HN 0.577 nan 8.360 nan 0.000 0.491 89 L N 0.303 121.507 121.223 -0.032 0.000 1.990 89 L HA -0.197 4.144 4.340 0.001 0.000 0.213 89 L C 2.416 179.249 176.870 -0.062 0.000 1.072 89 L CA 1.424 56.240 54.840 -0.040 0.000 0.755 89 L CB -0.501 41.539 42.059 -0.031 0.000 0.889 89 L HN 0.212 nan 8.230 nan 0.000 0.432 90 V N -5.379 114.479 119.914 -0.094 0.000 3.660 90 V HA 0.043 4.164 4.120 0.001 0.000 0.276 90 V C 0.310 176.145 176.094 -0.433 0.000 1.317 90 V CA 0.128 62.294 62.300 -0.223 0.000 1.097 90 V CB -0.567 31.106 31.823 -0.250 0.000 0.863 90 V HN 0.378 nan 8.190 nan 0.000 0.438 91 H N 2.035 121.085 119.070 -0.034 0.000 2.317 91 H HA 0.400 4.957 4.556 0.001 0.000 0.231 91 H C -1.867 173.444 175.328 -0.028 0.000 1.442 91 H CA -1.405 54.617 56.048 -0.044 0.000 1.336 91 H CB 1.137 30.863 29.762 -0.061 0.000 1.533 91 H HN 0.242 nan 8.280 nan 0.000 0.522 92 P HA -0.179 nan 4.420 nan 0.000 0.225 92 P C 0.514 177.842 177.300 0.046 0.000 1.148 92 P CA 0.886 63.996 63.100 0.018 0.000 0.779 92 P CB 0.559 32.257 31.700 -0.003 0.000 0.780 96 N N 2.720 120.980 118.700 -0.734 0.000 2.442 96 N HA 0.137 4.878 4.740 0.001 0.000 0.265 96 N C 0.441 175.783 175.510 -0.280 0.000 1.138 96 N CA 0.132 52.880 53.050 -0.503 0.000 0.956 96 N CB 1.318 39.739 38.487 -0.110 0.000 1.067 96 N HN 0.446 nan 8.380 nan 0.000 0.474 97 V N 0.673 120.457 119.914 -0.215 0.000 3.319 97 V HA 0.254 4.375 4.120 0.001 0.000 0.317 97 V C 0.500 176.519 176.094 -0.125 0.000 1.411 97 V CA -0.466 61.708 62.300 -0.211 0.000 1.112 97 V CB -1.669 29.986 31.823 -0.279 0.000 1.031 97 V HN 0.768 nan 8.190 nan 0.000 0.448 98 H N 2.508 121.507 119.070 -0.120 0.000 3.138 98 H HA 0.239 4.796 4.556 0.001 0.000 0.275 98 H C 0.917 176.146 175.328 -0.165 0.000 0.997 98 H CA 1.302 57.278 56.048 -0.120 0.000 1.460 98 H CB -0.323 29.427 29.762 -0.021 0.000 1.524 98 H HN 0.656 nan 8.280 nan 0.000 0.532 99 E N 1.597 121.505 120.200 -0.486 0.000 3.628 99 E HA -0.272 4.079 4.350 0.001 0.000 0.309 99 E C 0.094 176.534 176.600 -0.266 0.000 0.839 99 E CA 1.035 57.161 56.400 -0.456 0.000 1.123 99 E CB -1.361 28.002 29.700 -0.561 0.000 1.568 99 E HN 0.691 nan 8.360 nan 0.000 0.440 100 T N -1.644 112.775 114.554 -0.224 0.000 2.572 100 T HA 0.793 5.143 4.350 0.001 0.000 0.274 100 T C -1.657 172.966 174.700 -0.127 0.000 0.949 100 T CA -0.160 61.846 62.100 -0.156 0.000 1.126 100 T CB 1.269 70.001 68.868 -0.226 0.000 1.478 100 T HN 0.268 nan 8.240 nan 0.000 0.492 101 F N -0.973 118.788 119.950 -0.316 0.000 2.779 101 F HA 0.807 5.335 4.527 0.002 0.000 0.316 101 F C -0.892 174.661 175.800 -0.411 0.000 1.164 101 F CA -0.707 57.049 58.000 -0.406 0.000 0.924 101 F CB 1.582 40.298 39.000 -0.473 0.000 1.348 101 F HN 0.687 nan 8.300 nan 0.000 0.467 102 T N 0.462 114.734 114.554 -0.470 0.000 2.830 102 T HA 0.594 4.945 4.350 0.001 0.000 0.322 102 T C -2.216 172.233 174.700 -0.418 0.000 1.501 102 T CA -0.650 61.175 62.100 -0.459 0.000 1.036 102 T CB 0.968 69.637 68.868 -0.332 0.000 1.379 102 T HN 0.577 nan 8.240 nan 0.000 0.493 103 F N 2.179 122.115 119.950 -0.023 0.000 2.436 103 F HA 0.685 5.213 4.527 0.001 0.000 0.340 103 F C -0.332 175.607 175.800 0.230 0.000 1.113 103 F CA -0.699 57.318 58.000 0.028 0.000 1.022 103 F CB 1.205 40.215 39.000 0.018 0.000 1.128 103 F HN 0.385 nan 8.300 nan 0.000 0.466 104 W N 2.273 123.749 121.300 0.293 0.000 2.570 104 W HA 0.498 5.159 4.660 0.001 0.000 0.337 104 W C -0.007 176.681 176.519 0.282 0.000 1.067 104 W CA -1.715 55.769 57.345 0.231 0.000 1.229 104 W CB 0.929 30.501 29.460 0.186 0.000 1.355 104 W HN 0.313 nan 8.180 nan 0.000 0.555 105 R N 1.386 122.129 120.500 0.406 0.000 2.494 105 R HA 0.315 4.656 4.340 0.001 0.000 0.291 105 R C 0.723 177.248 176.300 0.375 0.000 0.953 105 R CA 1.969 58.239 56.100 0.283 0.000 1.098 105 R CB -0.101 30.299 30.300 0.167 0.000 0.911 105 R HN 0.713 nan 8.270 nan 0.000 0.407 106 G N 4.618 113.569 108.800 0.252 0.000 4.386 106 G HA2 0.019 3.980 3.960 0.001 0.000 0.183 106 G HA3 0.019 3.980 3.960 0.001 0.000 0.183 106 G C -2.261 172.595 174.900 -0.074 0.000 1.226 106 G CA 0.026 45.215 45.100 0.147 0.000 0.926 106 G HN 0.679 nan 8.290 nan 0.000 0.306 107 P HA 0.699 nan 4.420 nan 0.000 0.282 107 P C -1.919 175.289 177.300 -0.152 0.000 1.259 107 P CA -0.293 62.840 63.100 0.055 0.000 0.826 107 P CB 1.625 33.450 31.700 0.208 0.000 1.064 108 Y N -0.103 120.399 120.300 0.337 0.000 2.421 108 Y HA 0.350 4.901 4.550 0.001 0.000 0.339 108 Y C -0.184 175.815 175.900 0.165 0.000 0.996 108 Y CA -1.084 57.165 58.100 0.249 0.000 1.046 108 Y CB 2.155 40.742 38.460 0.212 0.000 1.226 108 Y HN 0.137 nan 8.280 nan 0.000 0.445 109 L N 4.912 126.238 121.223 0.171 0.000 2.259 109 L HA 0.615 4.956 4.340 0.001 0.000 0.288 109 L C -1.110 175.646 176.870 -0.190 0.000 1.051 109 L CA -0.531 54.210 54.840 -0.164 0.000 0.824 109 L CB 0.316 42.262 42.059 -0.188 0.000 1.206 109 L HN 0.427 nan 8.230 nan 0.000 0.429 110 V N 5.109 124.808 119.914 -0.357 0.000 2.439 110 V HA 0.927 5.047 4.120 0.001 0.000 0.282 110 V C 0.335 176.230 176.094 -0.332 0.000 1.039 110 V CA -0.010 62.035 62.300 -0.425 0.000 0.913 110 V CB 0.793 32.102 31.823 -0.857 0.000 0.983 110 V HN 1.007 nan 8.190 nan 0.000 0.460 111 A N 3.251 125.910 122.820 -0.268 0.000 2.612 111 A HA 1.007 5.327 4.320 0.001 0.000 0.293 111 A C -0.329 176.987 177.584 -0.446 0.000 1.075 111 A CA -0.036 51.805 52.037 -0.326 0.000 0.680 111 A CB 2.019 20.806 19.000 -0.355 0.000 1.279 111 A HN 1.391 nan 8.150 nan 0.000 0.411 112 G N -1.351 107.181 108.800 -0.447 0.000 2.608 112 G HA2 0.646 4.607 3.960 0.001 0.000 0.291 112 G HA3 0.646 4.607 3.960 0.001 0.000 0.291 112 G C -2.011 172.718 174.900 -0.286 0.000 1.425 112 G CA -0.305 44.512 45.100 -0.471 0.000 0.787 112 G HN 1.468 nan 8.290 nan 0.000 0.484 113 V N 0.894 120.749 119.914 -0.097 0.000 2.498 113 V HA 0.638 4.759 4.120 0.001 0.000 0.283 113 V C 0.845 177.113 176.094 0.290 0.000 1.015 113 V CA 0.012 62.385 62.300 0.120 0.000 0.867 113 V CB 0.910 32.802 31.823 0.115 0.000 1.025 113 V HN 1.197 nan 8.190 nan 0.000 0.441 114 G N 2.308 111.308 108.800 0.334 0.000 2.508 114 G HA2 0.710 4.671 3.960 0.001 0.000 0.278 114 G HA3 0.710 4.671 3.960 0.001 0.000 0.278 114 G C 0.491 175.449 174.900 0.096 0.000 1.389 114 G CA 0.317 45.452 45.100 0.058 0.000 1.050 114 G HN 1.659 nan 8.290 nan 0.000 0.522 115 G N -1.299 107.454 108.800 -0.078 0.000 2.796 115 G HA2 -0.143 3.818 3.960 0.001 0.000 0.226 115 G HA3 -0.143 3.818 3.960 0.001 0.000 0.226 115 G C 0.010 174.891 174.900 -0.031 0.000 1.381 115 G CA 0.274 45.305 45.100 -0.115 0.000 0.867 115 G HN 0.898 nan 8.290 nan 0.000 0.552 116 E N -0.493 119.646 120.200 -0.100 0.000 2.223 116 E HA 0.428 4.779 4.350 0.001 0.000 0.282 116 E C 0.163 176.776 176.600 0.022 0.000 1.046 116 E CA -0.609 55.774 56.400 -0.030 0.000 0.857 116 E CB 0.263 29.912 29.700 -0.085 0.000 1.055 116 E HN 0.421 nan 8.360 nan 0.000 0.409 117 I N 4.550 125.155 120.570 0.058 0.000 2.287 117 I HA 0.254 4.424 4.170 0.001 0.000 0.290 117 I C 0.207 176.334 176.117 0.016 0.000 1.069 117 I CA -0.356 60.972 61.300 0.047 0.000 1.237 117 I CB 1.054 39.056 38.000 0.004 0.000 1.418 117 I HN 0.517 nan 8.210 nan 0.000 0.481 118 A N 4.358 127.183 122.820 0.009 0.000 2.293 118 A HA 0.306 4.627 4.320 0.001 0.000 0.302 118 A C 0.674 178.278 177.584 0.033 0.000 1.119 118 A CA -0.521 51.523 52.037 0.013 0.000 0.823 118 A CB 0.580 19.579 19.000 -0.001 0.000 1.097 118 A HN 0.697 nan 8.150 nan 0.000 0.491 119 D N 0.258 120.686 120.400 0.046 0.000 2.106 119 D HA -0.109 4.532 4.640 0.001 0.000 0.191 119 D C 1.019 177.372 176.300 0.088 0.000 0.997 119 D CA 2.432 56.472 54.000 0.067 0.000 0.834 119 D CB 0.228 41.066 40.800 0.063 0.000 0.956 119 D HN 0.837 nan 8.370 nan 0.000 0.448 120 E N -2.219 118.031 120.200 0.083 0.000 2.334 120 E HA 0.538 4.888 4.350 0.001 0.000 0.200 120 E C 0.276 176.934 176.600 0.097 0.000 0.855 120 E CA -0.861 55.610 56.400 0.119 0.000 0.882 120 E CB 0.711 30.474 29.700 0.106 0.000 1.993 120 E HN 0.113 nan 8.360 nan 0.000 0.412 121 G N 0.155 109.020 108.800 0.108 0.000 2.756 121 G HA2 -0.116 3.845 3.960 0.001 0.000 0.678 121 G HA3 -0.116 3.845 3.960 0.001 0.000 0.678 121 G C -0.878 174.089 174.900 0.111 0.000 1.349 121 G CA -0.414 44.735 45.100 0.083 0.000 0.847 121 G HN 0.397 nan 8.290 nan 0.000 0.548 122 E N 0.498 120.747 120.200 0.081 0.000 2.349 122 E HA 0.471 4.822 4.350 0.001 0.000 0.265 122 E C -1.999 174.620 176.600 0.032 0.000 1.064 122 E CA -1.312 55.144 56.400 0.092 0.000 0.886 122 E CB 0.671 30.416 29.700 0.074 0.000 1.036 122 E HN 0.331 nan 8.360 nan 0.000 0.413 123 P HA 0.220 nan 4.420 nan 0.000 0.278 123 P C -0.611 176.642 177.300 -0.077 0.000 1.238 123 P CA -0.124 62.943 63.100 -0.055 0.000 0.794 123 P CB 0.675 32.380 31.700 0.008 0.000 0.955 124 E N 0.867 120.945 120.200 -0.203 0.000 2.292 124 E HA 0.267 4.618 4.350 0.001 0.000 0.272 124 E C -0.653 175.777 176.600 -0.283 0.000 0.881 124 E CA -0.328 55.977 56.400 -0.159 0.000 0.754 124 E CB 1.276 30.896 29.700 -0.134 0.000 1.201 124 E HN 0.375 nan 8.360 nan 0.000 0.425 125 E N 2.226 122.297 120.200 -0.215 0.000 2.702 125 E HA 0.116 4.467 4.350 0.001 0.000 0.225 125 E C -0.021 176.306 176.600 -0.454 0.000 0.942 125 E CA 0.167 56.340 56.400 -0.378 0.000 1.210 125 E CB 0.523 29.964 29.700 -0.432 0.000 1.143 125 E HN 0.569 nan 8.360 nan 0.000 0.544 126 H N 0.211 119.234 119.070 -0.079 0.000 2.393 126 H HA 0.154 4.711 4.556 0.001 0.000 0.301 126 H C 1.562 176.864 175.328 -0.043 0.000 1.019 126 H CA 0.410 56.439 56.048 -0.032 0.000 1.311 126 H CB 0.612 30.386 29.762 0.019 0.000 1.475 126 H HN -0.116 nan 8.280 nan 0.000 0.572 127 E N 0.491 120.730 120.200 0.064 0.000 2.435 127 E HA 0.340 4.691 4.350 0.001 0.000 0.195 127 E C 0.162 176.733 176.600 -0.049 0.000 1.029 127 E CA 0.472 56.878 56.400 0.009 0.000 0.865 127 E CB 0.683 30.385 29.700 0.004 0.000 0.833 127 E HN 0.408 nan 8.360 nan 0.000 0.510 128 A N -0.218 122.544 122.820 -0.097 0.000 2.490 128 A HA 0.496 4.817 4.320 0.001 0.000 0.292 128 A C -1.690 175.744 177.584 -0.250 0.000 1.047 128 A CA -0.763 51.179 52.037 -0.159 0.000 0.632 128 A CB 0.351 19.265 19.000 -0.145 0.000 1.323 128 A HN 0.037 nan 8.150 nan 0.000 0.448 129 L N 1.347 122.381 121.223 -0.314 0.000 2.277 129 L HA 0.603 4.944 4.340 0.001 0.000 0.284 129 L C 0.207 176.750 176.870 -0.545 0.000 1.028 129 L CA -0.238 54.320 54.840 -0.469 0.000 0.835 129 L CB 0.981 42.799 42.059 -0.403 0.000 1.215 129 L HN 0.691 nan 8.230 nan 0.000 0.425 130 R N 3.362 123.445 120.500 -0.695 0.000 2.532 130 R HA 0.489 4.830 4.340 0.001 0.000 0.297 130 R C -1.859 174.012 176.300 -0.716 0.000 0.984 130 R CA -0.619 55.164 56.100 -0.529 0.000 0.884 130 R CB 1.920 32.052 30.300 -0.279 0.000 1.182 130 R HN 0.378 nan 8.270 nan 0.000 0.442 131 Y N 4.584 124.818 120.300 -0.111 0.000 2.361 131 Y HA 0.373 4.924 4.550 0.001 0.000 0.337 131 Y C -1.887 173.901 175.900 -0.186 0.000 0.965 131 Y CA -2.268 55.731 58.100 -0.168 0.000 1.091 131 Y CB 2.010 40.373 38.460 -0.162 0.000 1.182 131 Y HN 0.431 nan 8.280 nan 0.000 0.450 132 P HA 0.046 nan 4.420 nan 0.000 0.272 132 P C 0.265 177.459 177.300 -0.178 0.000 1.223 132 P CA 0.174 63.203 63.100 -0.118 0.000 0.784 132 P CB 1.486 33.133 31.700 -0.089 0.000 0.923 133 A N 3.955 126.765 122.820 -0.017 0.000 1.927 133 A HA -0.191 4.130 4.320 0.001 0.000 0.220 133 A C 2.068 179.691 177.584 0.065 0.000 1.185 133 A CA 2.013 54.072 52.037 0.036 0.000 0.639 133 A CB -1.965 17.102 19.000 0.112 0.000 0.820 133 A HN 0.846 nan 8.150 nan 0.000 0.451 134 W N -0.112 121.240 121.300 0.086 0.000 2.350 134 W HA -0.105 4.556 4.660 0.001 0.000 0.289 134 W C 1.347 177.930 176.519 0.107 0.000 1.215 134 W CA 1.377 58.779 57.345 0.095 0.000 1.236 134 W CB -1.202 28.295 29.460 0.062 0.000 1.130 134 W HN 0.147 nan 8.180 nan 0.000 0.541 135 V N 2.337 121.835 119.914 -0.694 0.000 2.379 135 V HA -0.230 3.891 4.120 0.001 0.000 0.245 135 V C 3.082 179.036 176.094 -0.234 0.000 1.044 135 V CA 2.556 64.452 62.300 -0.673 0.000 1.036 135 V CB -1.365 29.929 31.823 -0.882 0.000 0.664 135 V HN 0.256 nan 8.190 nan 0.000 0.453 136 A N -0.080 122.631 122.820 -0.183 0.000 1.902 136 A HA -0.292 4.029 4.320 0.001 0.000 0.217 136 A C 2.249 179.813 177.584 -0.033 0.000 1.181 136 A CA 2.134 54.099 52.037 -0.120 0.000 0.623 136 A CB -0.539 18.414 19.000 -0.078 0.000 0.818 136 A HN 0.634 nan 8.150 nan 0.000 0.443 137 E N -1.770 118.475 120.200 0.075 0.000 2.110 137 E HA -0.243 4.108 4.350 0.001 0.000 0.193 137 E C 1.801 178.507 176.600 0.178 0.000 0.988 137 E CA 1.404 57.901 56.400 0.161 0.000 0.804 137 E CB -0.349 29.514 29.700 0.272 0.000 0.745 137 E HN 0.683 nan 8.360 nan 0.000 0.458 138 Y N 1.110 121.461 120.300 0.085 0.000 2.224 138 Y HA -0.164 4.387 4.550 0.001 0.000 0.289 138 Y C 2.064 177.959 175.900 -0.008 0.000 1.146 138 Y CA 1.537 59.692 58.100 0.093 0.000 1.182 138 Y CB 0.106 38.659 38.460 0.154 0.000 0.983 138 Y HN -0.019 nan 8.280 nan 0.000 0.524 139 R N 0.198 120.678 120.500 -0.034 0.000 2.081 139 R HA -0.100 4.240 4.340 0.001 0.000 0.235 139 R C 2.181 178.321 176.300 -0.267 0.000 1.131 139 R CA 1.516 57.504 56.100 -0.187 0.000 0.960 139 R CB -1.226 28.920 30.300 -0.257 0.000 0.856 139 R HN 0.421 nan 8.270 nan 0.000 0.436 140 L N 1.401 122.462 121.223 -0.270 0.000 2.492 140 L HA 0.007 4.348 4.340 0.001 0.000 0.223 140 L C 2.316 178.998 176.870 -0.313 0.000 1.132 140 L CA 0.665 55.252 54.840 -0.422 0.000 0.850 140 L CB -0.372 41.310 42.059 -0.627 0.000 0.966 140 L HN 0.197 nan 8.230 nan 0.000 0.454 141 K N 1.212 121.528 120.400 -0.140 0.000 2.280 141 K HA -0.096 4.224 4.320 0.001 0.000 0.202 141 K C 1.976 178.521 176.600 -0.091 0.000 1.047 141 K CA 1.180 57.459 56.287 -0.012 0.000 0.942 141 K CB -0.180 32.383 32.500 0.105 0.000 0.739 141 K HN 0.166 nan 8.250 nan 0.000 0.457 142 A N 1.886 124.579 122.820 -0.212 0.000 2.019 142 A HA -0.037 4.284 4.320 0.001 0.000 0.219 142 A C 2.105 179.557 177.584 -0.220 0.000 1.164 142 A CA 1.073 52.996 52.037 -0.191 0.000 0.644 142 A CB -0.570 18.303 19.000 -0.211 0.000 0.805 142 A HN 0.344 nan 8.150 nan 0.000 0.449 143 L N -2.534 118.492 121.223 -0.328 0.000 2.191 143 L HA -0.192 4.149 4.340 0.001 0.000 0.212 143 L C 2.345 179.122 176.870 -0.156 0.000 1.103 143 L CA 0.894 55.520 54.840 -0.356 0.000 0.769 143 L CB -0.646 41.153 42.059 -0.434 0.000 0.908 143 L HN 0.605 nan 8.230 nan 0.000 0.438 144 W N 0.554 121.882 121.300 0.047 0.000 2.387 144 W HA -0.152 4.509 4.660 0.001 0.000 0.272 144 W C 2.392 178.919 176.519 0.013 0.000 1.224 144 W CA -0.004 57.365 57.345 0.040 0.000 1.210 144 W CB -0.054 29.418 29.460 0.020 0.000 1.125 144 W HN 0.119 nan 8.180 nan 0.000 0.572 145 E N 0.220 120.525 120.200 0.174 0.000 2.274 145 E HA -0.021 4.330 4.350 0.001 0.000 0.194 145 E C 0.569 177.227 176.600 0.097 0.000 0.996 145 E CA 0.720 57.180 56.400 0.101 0.000 0.840 145 E CB -0.276 29.441 29.700 0.028 0.000 0.772 145 E HN 0.290 nan 8.360 nan 0.000 0.491 146 L N 2.399 123.674 121.223 0.088 0.000 2.276 146 L HA 0.198 4.538 4.340 0.001 0.000 0.286 146 L C 0.313 177.364 176.870 0.301 0.000 1.061 146 L CA -0.522 54.433 54.840 0.193 0.000 0.807 146 L CB 0.784 42.891 42.059 0.079 0.000 1.177 146 L HN -0.335 nan 8.230 nan 0.000 0.429 147 K N 2.616 123.184 120.400 0.279 0.000 2.130 147 K HA 0.210 4.530 4.320 0.001 0.000 0.268 147 K C -0.185 176.357 176.600 -0.097 0.000 0.983 147 K CA -0.623 55.735 56.287 0.119 0.000 0.893 147 K CB 1.076 33.601 32.500 0.041 0.000 1.066 147 K HN 0.554 nan 8.250 nan 0.000 0.450 148 D N 1.307 121.678 120.400 -0.049 0.000 2.708 148 D HA -0.237 4.404 4.640 0.001 0.000 0.236 148 D C -0.809 175.338 176.300 -0.256 0.000 1.146 148 D CA 1.190 55.104 54.000 -0.143 0.000 0.662 148 D CB -1.593 39.087 40.800 -0.200 0.000 1.059 148 D HN 0.456 nan 8.370 nan 0.000 0.428 149 Y N -0.271 120.060 120.300 0.053 0.000 2.393 149 Y HA 0.428 4.978 4.550 0.001 0.000 0.341 149 Y C -1.636 174.282 175.900 0.030 0.000 0.988 149 Y CA -2.007 56.123 58.100 0.051 0.000 1.078 149 Y CB 1.580 40.136 38.460 0.159 0.000 1.203 149 Y HN -0.182 nan 8.280 nan 0.000 0.453 150 P HA 0.260 nan 4.420 nan 0.000 0.280 150 P C -1.357 176.027 177.300 0.141 0.000 1.244 150 P CA -0.641 62.522 63.100 0.105 0.000 0.784 150 P CB 1.471 33.206 31.700 0.058 0.000 0.913 151 K N 2.197 122.617 120.400 0.033 0.000 2.118 151 K HA 0.645 4.966 4.320 0.001 0.000 0.254 151 K C -0.197 176.319 176.600 -0.140 0.000 0.961 151 K CA -0.710 55.530 56.287 -0.078 0.000 0.876 151 K CB 1.452 33.779 32.500 -0.288 0.000 1.077 151 K HN 0.407 nan 8.250 nan 0.000 0.440 152 I N 3.112 123.617 120.570 -0.107 0.000 2.439 152 I HA 0.303 4.473 4.170 0.001 0.000 0.285 152 I C -1.144 174.964 176.117 -0.014 0.000 1.021 152 I CA -0.716 60.516 61.300 -0.114 0.000 1.091 152 I CB 0.805 38.727 38.000 -0.129 0.000 1.242 152 I HN 0.322 nan 8.210 nan 0.000 0.439 153 F N 6.226 125.992 119.950 -0.307 0.000 2.450 153 F HA 0.563 5.091 4.527 0.002 0.000 0.332 153 F C -0.014 175.428 175.800 -0.597 0.000 1.093 153 F CA -1.311 56.361 58.000 -0.547 0.000 1.003 153 F CB 1.643 40.240 39.000 -0.672 0.000 1.151 153 F HN 0.119 nan 8.300 nan 0.000 0.474 154 L N 4.313 125.225 121.223 -0.518 0.000 2.333 154 L HA 0.549 4.890 4.340 0.001 0.000 0.280 154 L C -1.013 175.565 176.870 -0.486 0.000 1.004 154 L CA -0.414 54.211 54.840 -0.359 0.000 0.820 154 L CB 1.432 43.381 42.059 -0.184 0.000 1.247 154 L HN 0.461 nan 8.230 nan 0.000 0.416 155 F N 0.734 120.690 119.950 0.009 0.000 2.629 155 F HA 0.357 4.885 4.527 0.001 0.000 0.316 155 F C 0.948 176.763 175.800 0.026 0.000 1.081 155 F CA -0.758 57.251 58.000 0.015 0.000 0.954 155 F CB 2.056 41.064 39.000 0.013 0.000 1.337 155 F HN 0.500 nan 8.300 nan 0.000 0.474 156 H N -0.019 119.171 119.070 0.199 0.000 2.460 156 H HA 0.159 4.716 4.556 0.001 0.000 0.297 156 H C 0.433 175.800 175.328 0.066 0.000 1.023 156 H CA 1.019 57.115 56.048 0.080 0.000 1.321 156 H CB 0.520 30.294 29.762 0.020 0.000 1.455 156 H HN 0.573 nan 8.280 nan 0.000 0.539 160 Y N 2.887 123.148 120.300 -0.065 0.000 2.702 160 Y HA 0.349 4.900 4.550 0.001 0.000 0.336 160 Y C -0.006 175.936 175.900 0.070 0.000 1.235 160 Y CA 1.229 59.258 58.100 -0.118 0.000 1.492 160 Y CB 0.345 38.549 38.460 -0.426 0.000 1.308 160 Y HN 0.573 nan 8.280 nan 0.000 0.589 161 H N 4.837 123.486 119.070 -0.701 0.000 3.159 161 H HA 0.130 4.686 4.556 0.001 0.000 0.313 161 H C -0.104 174.939 175.328 -0.475 0.000 1.071 161 H CA -0.703 55.108 56.048 -0.395 0.000 1.451 161 H CB 1.262 30.940 29.762 -0.139 0.000 2.075 161 H HN 0.727 nan 8.280 nan 0.000 0.443 162 K N 2.373 122.438 120.400 -0.557 0.000 2.074 162 K HA -0.031 4.290 4.320 0.001 0.000 0.209 162 K C 1.858 178.392 176.600 -0.110 0.000 1.048 162 K CA 1.674 57.776 56.287 -0.309 0.000 0.926 162 K CB -0.037 32.339 32.500 -0.206 0.000 0.713 162 K HN 0.577 nan 8.250 nan 0.000 0.444 163 G N -1.054 107.759 108.800 0.022 0.000 3.371 163 G HA2 0.193 4.154 3.960 0.001 0.000 0.248 163 G HA3 0.193 4.154 3.960 0.001 0.000 0.248 163 G C 0.831 175.840 174.900 0.182 0.000 1.161 163 G CA -0.103 45.081 45.100 0.140 0.000 0.796 163 G HN 0.149 nan 8.290 nan 0.000 0.539 164 L N -1.544 119.805 121.223 0.210 0.000 2.753 164 L HA 0.500 4.841 4.340 0.001 0.000 0.238 164 L C -0.550 176.299 176.870 -0.035 0.000 1.028 164 L CA 0.356 55.201 54.840 0.009 0.000 0.966 164 L CB 1.011 42.962 42.059 -0.180 0.000 1.681 164 L HN 0.102 nan 8.230 nan 0.000 0.511 165 N N 0.087 118.752 118.700 -0.058 0.000 3.193 165 N HA 0.042 4.783 4.740 0.001 0.000 0.234 165 N C -0.671 174.703 175.510 -0.227 0.000 1.267 165 N CA 0.053 53.040 53.050 -0.105 0.000 0.875 165 N CB 0.856 39.294 38.487 -0.081 0.000 1.592 165 N HN 0.197 nan 8.380 nan 0.000 0.648 166 E N 1.051 121.113 120.200 -0.229 0.000 2.494 166 E HA 0.093 4.444 4.350 0.001 0.000 0.193 166 E C 0.336 176.895 176.600 -0.068 0.000 1.074 166 E CA 0.706 56.901 56.400 -0.342 0.000 0.867 166 E CB 0.417 30.015 29.700 -0.170 0.000 0.924 166 E HN 0.440 nan 8.360 nan 0.000 0.502 167 Q N -0.893 118.879 119.800 -0.047 0.000 2.281 167 Q HA 0.172 4.512 4.340 0.001 0.000 0.215 167 Q C 0.778 176.787 176.000 0.015 0.000 0.867 167 Q CA 0.307 56.122 55.803 0.020 0.000 0.940 167 Q CB 0.860 29.600 28.738 0.004 0.000 1.111 167 Q HN 0.194 nan 8.270 nan 0.000 0.513 168 G N 1.195 109.981 108.800 -0.023 0.000 2.699 168 G HA2 0.102 4.063 3.960 0.001 0.000 0.246 168 G HA3 0.102 4.063 3.960 0.001 0.000 0.246 168 G C -0.337 174.560 174.900 -0.005 0.000 1.219 168 G CA -0.268 44.822 45.100 -0.016 0.000 0.866 168 G HN 0.126 nan 8.290 nan 0.000 0.572 169 S N -0.731 114.965 115.700 -0.007 0.000 2.488 169 S HA 0.092 4.562 4.470 0.001 0.000 0.278 169 S C 1.270 175.883 174.600 0.022 0.000 1.259 169 S CA -0.584 57.616 58.200 -0.001 0.000 1.061 169 S CB 0.100 63.298 63.200 -0.003 0.000 0.910 169 S HN 0.576 nan 8.310 nan 0.000 0.491 170 H N 3.673 122.802 119.070 0.097 0.000 2.423 170 H HA -0.003 4.553 4.556 0.001 0.000 0.297 170 H C 1.703 177.086 175.328 0.091 0.000 1.075 170 H CA 1.222 57.309 56.048 0.066 0.000 1.342 170 H CB 0.270 30.001 29.762 -0.050 0.000 1.395 170 H HN 0.695 nan 8.280 nan 0.000 0.530 171 E N 0.545 120.859 120.200 0.189 0.000 2.077 171 E HA -0.091 4.260 4.350 0.001 0.000 0.193 171 E C 2.524 179.195 176.600 0.120 0.000 0.989 171 E CA 0.505 57.005 56.400 0.166 0.000 0.800 171 E CB -0.240 29.527 29.700 0.111 0.000 0.746 171 E HN 0.221 nan 8.360 nan 0.000 0.452 172 V N 1.648 121.565 119.914 0.004 0.000 2.358 172 V HA -0.209 3.911 4.120 0.001 0.000 0.246 172 V C 2.462 178.545 176.094 -0.019 0.000 1.047 172 V CA 1.604 63.810 62.300 -0.157 0.000 1.035 172 V CB -0.821 30.829 31.823 -0.288 0.000 0.658 172 V HN 0.231 nan 8.190 nan 0.000 0.452 173 A N -0.086 122.794 122.820 0.099 0.000 1.940 173 A HA -0.328 3.993 4.320 0.001 0.000 0.219 173 A C 2.116 179.827 177.584 0.212 0.000 1.176 173 A CA 2.435 54.580 52.037 0.180 0.000 0.631 173 A CB -0.856 18.296 19.000 0.255 0.000 0.814 173 A HN 0.781 nan 8.150 nan 0.000 0.446 174 H N 0.107 119.259 119.070 0.136 0.000 2.353 174 H HA -0.029 4.528 4.556 0.001 0.000 0.300 174 H C 1.654 177.096 175.328 0.190 0.000 1.090 174 H CA 1.943 58.079 56.048 0.146 0.000 1.327 174 H CB -0.382 29.453 29.762 0.123 0.000 1.383 174 H HN 0.371 nan 8.280 nan 0.000 0.508 175 L N -0.283 120.923 121.223 -0.029 0.000 2.046 175 L HA -0.157 4.184 4.340 0.001 0.000 0.208 175 L C 2.521 179.558 176.870 0.278 0.000 1.077 175 L CA 1.466 56.338 54.840 0.053 0.000 0.747 175 L CB -0.412 41.685 42.059 0.063 0.000 0.896 175 L HN 0.341 nan 8.230 nan 0.000 0.432 176 I N -0.289 120.433 120.570 0.253 0.000 2.286 176 I HA -0.246 3.925 4.170 0.001 0.000 0.245 176 I C 2.441 178.678 176.117 0.199 0.000 1.104 176 I CA 1.254 62.721 61.300 0.278 0.000 1.397 176 I CB -0.260 37.884 38.000 0.241 0.000 1.072 176 I HN 0.175 nan 8.210 nan 0.000 0.417 177 K N 0.180 120.680 120.400 0.167 0.000 2.211 177 K HA -0.099 4.222 4.320 0.001 0.000 0.203 177 K C 2.058 178.739 176.600 0.136 0.000 1.050 177 K CA 1.549 57.926 56.287 0.151 0.000 0.945 177 K CB -0.238 32.363 32.500 0.169 0.000 0.732 177 K HN 0.304 nan 8.250 nan 0.000 0.451 178 T N 0.090 114.707 114.554 0.105 0.000 2.732 178 T HA -0.072 4.279 4.350 0.001 0.000 0.261 178 T C 1.519 176.349 174.700 0.217 0.000 1.040 178 T CA 0.921 63.086 62.100 0.109 0.000 1.145 178 T CB -0.126 68.735 68.868 -0.011 0.000 0.866 178 T HN 0.303 nan 8.240 nan 0.000 0.427 179 H N 1.014 120.246 119.070 0.271 0.000 2.551 179 H HA 0.189 4.746 4.556 0.001 0.000 0.266 179 H C 0.475 175.834 175.328 0.052 0.000 0.964 179 H CA 0.142 56.286 56.048 0.161 0.000 1.180 179 H CB 0.065 29.860 29.762 0.056 0.000 1.408 179 H HN 0.267 nan 8.280 nan 0.000 0.563 180 N N 1.221 120.006 118.700 0.142 0.000 2.705 180 N HA -0.111 4.630 4.740 0.001 0.000 0.255 180 N C -2.544 172.935 175.510 -0.053 0.000 1.008 180 N CA 0.306 53.394 53.050 0.063 0.000 0.742 180 N CB -0.794 37.750 38.487 0.095 0.000 0.906 180 N HN 0.421 nan 8.380 nan 0.000 0.541 181 P HA -0.015 nan 4.420 nan 0.000 0.271 181 P C 1.262 178.487 177.300 -0.125 0.000 1.218 181 P CA -0.436 62.429 63.100 -0.392 0.000 0.780 181 P CB 0.891 32.035 31.700 -0.925 0.000 0.901 182 L N 2.675 123.871 121.223 -0.044 0.000 2.093 182 L HA 0.035 4.376 4.340 0.001 0.000 0.208 182 L C 0.689 177.641 176.870 0.138 0.000 1.085 182 L CA 1.770 56.661 54.840 0.085 0.000 0.755 182 L CB -0.330 41.823 42.059 0.158 0.000 0.904 182 L HN 0.381 nan 8.230 nan 0.000 0.435 183 L N -0.833 120.417 121.223 0.046 0.000 2.445 183 L HA 0.621 4.962 4.340 0.001 0.000 0.262 183 L C -1.522 175.301 176.870 -0.079 0.000 0.974 183 L CA -0.577 54.279 54.840 0.027 0.000 0.822 183 L CB 2.162 44.239 42.059 0.030 0.000 1.339 183 L HN -0.326 nan 8.230 nan 0.000 0.409 184 V N 5.641 125.504 119.914 -0.084 0.000 2.482 184 V HA 0.489 4.610 4.120 0.001 0.000 0.295 184 V C -0.348 175.697 176.094 -0.083 0.000 1.026 184 V CA -0.467 61.814 62.300 -0.031 0.000 0.856 184 V CB 1.500 33.383 31.823 0.101 0.000 1.001 184 V HN 0.661 nan 8.190 nan 0.000 0.424 185 L N 5.793 126.969 121.223 -0.080 0.000 2.295 185 L HA 0.825 5.165 4.340 0.001 0.000 0.285 185 L C -0.230 176.633 176.870 -0.012 0.000 1.035 185 L CA -0.649 54.142 54.840 -0.081 0.000 0.806 185 L CB 1.887 43.902 42.059 -0.073 0.000 1.214 185 L HN 0.651 nan 8.230 nan 0.000 0.426 186 V N 0.429 120.330 119.914 -0.021 0.000 3.040 186 V HA 0.863 4.984 4.120 0.001 0.000 0.312 186 V C -0.112 175.932 176.094 -0.083 0.000 1.115 186 V CA -0.982 61.313 62.300 -0.009 0.000 0.998 186 V CB 1.745 33.571 31.823 0.005 0.000 1.042 186 V HN 0.772 nan 8.190 nan 0.000 0.433 187 A N 1.061 123.772 122.820 -0.182 0.000 2.401 187 A HA 0.885 5.206 4.320 0.001 0.000 0.259 187 A C 0.581 178.042 177.584 -0.204 0.000 1.103 187 A CA 0.474 52.363 52.037 -0.246 0.000 0.789 187 A CB -0.061 18.590 19.000 -0.581 0.000 1.035 187 A HN 2.554 nan 8.150 nan 0.000 0.491 188 G N 1.520 110.247 108.800 -0.122 0.000 2.473 188 G HA2 0.437 4.398 3.960 0.001 0.000 0.298 188 G HA3 0.437 4.398 3.960 0.001 0.000 0.298 188 G C -1.249 173.618 174.900 -0.054 0.000 1.575 188 G CA -0.989 44.057 45.100 -0.089 0.000 0.846 188 G HN 0.691 nan 8.290 nan 0.000 0.585 189 K N 0.190 120.565 120.400 -0.042 0.000 2.174 189 K HA 0.583 4.904 4.320 0.001 0.000 0.275 189 K C 0.573 177.158 176.600 -0.026 0.000 1.015 189 K CA 0.424 56.694 56.287 -0.028 0.000 0.933 189 K CB 1.574 34.061 32.500 -0.021 0.000 1.025 189 K HN 1.872 nan 8.250 nan 0.000 0.463 190 G N 2.758 111.545 108.800 -0.021 0.000 3.316 190 G HA2 -0.217 3.744 3.960 0.001 0.000 0.445 190 G HA3 -0.217 3.744 3.960 0.001 0.000 0.445 190 G C -0.735 174.154 174.900 -0.018 0.000 1.002 190 G CA -0.841 44.247 45.100 -0.020 0.000 0.818 190 G HN 0.536 nan 8.290 nan 0.000 0.404 191 Q N 1.053 120.844 119.800 -0.016 0.000 2.262 191 Q HA 0.384 4.725 4.340 0.001 0.000 0.298 191 Q C 0.754 176.765 176.000 0.019 0.000 1.083 191 Q CA 0.917 56.719 55.803 -0.002 0.000 0.962 191 Q CB 0.450 29.185 28.738 -0.004 0.000 1.104 191 Q HN 0.722 nan 8.270 nan 0.000 0.376 192 K N 1.615 122.029 120.400 0.023 0.000 2.439 192 K HA 0.715 5.036 4.320 0.001 0.000 0.260 192 K C -1.359 175.298 176.600 0.096 0.000 1.032 192 K CA -1.186 55.114 56.287 0.022 0.000 0.882 192 K CB 1.895 34.379 32.500 -0.028 0.000 1.420 192 K HN 0.807 nan 8.250 nan 0.000 0.455 193 H N -1.013 118.052 119.070 -0.008 0.000 3.156 193 H HA 0.504 5.060 4.556 0.001 0.000 0.319 193 H C -1.729 173.648 175.328 0.081 0.000 1.067 193 H CA -0.752 55.298 56.048 0.003 0.000 1.417 193 H CB 1.221 31.034 29.762 0.085 0.000 2.050 193 H HN 0.562 nan 8.280 nan 0.000 0.473 197 G N 3.247 112.151 108.800 0.173 0.000 2.547 197 G HA2 -0.025 3.936 3.960 0.001 0.000 0.271 197 G HA3 -0.025 3.936 3.960 0.001 0.000 0.271 197 G C 0.666 175.640 174.900 0.122 0.000 1.209 197 G CA 0.209 45.388 45.100 0.133 0.000 0.959 197 G HN 1.894 nan 8.290 nan 0.000 0.563 198 A N -0.282 122.601 122.820 0.106 0.000 2.302 198 A HA 0.612 4.933 4.320 0.001 0.000 0.219 198 A C 1.106 178.756 177.584 0.111 0.000 1.243 198 A CA 1.583 53.677 52.037 0.095 0.000 0.856 198 A CB -0.237 18.807 19.000 0.075 0.000 0.893 198 A HN 1.449 nan 8.150 nan 0.000 0.491 199 S N -0.295 115.485 115.700 0.133 0.000 2.442 199 S HA 0.332 4.803 4.470 0.001 0.000 0.297 199 S C -0.899 173.841 174.600 0.233 0.000 1.131 199 S CA -0.498 57.791 58.200 0.148 0.000 1.092 199 S CB 0.628 63.891 63.200 0.105 0.000 0.998 199 S HN 0.488 nan 8.310 nan 0.000 0.478 200 W N 5.278 126.595 121.300 0.028 0.000 2.481 200 W HA 0.440 5.101 4.660 0.002 0.000 0.320 200 W C -1.188 175.347 176.519 0.027 0.000 1.209 200 W CA -1.088 56.278 57.345 0.035 0.000 1.400 200 W CB 0.010 29.479 29.460 0.015 0.000 1.361 200 W HN 0.310 nan 8.180 nan 0.000 0.456 201 V N 8.471 128.392 119.914 0.011 0.000 2.348 201 V HA 0.276 4.397 4.120 0.001 0.000 0.270 201 V C -0.068 175.868 176.094 -0.264 0.000 1.037 201 V CA -0.840 61.381 62.300 -0.132 0.000 0.872 201 V CB 0.749 32.524 31.823 -0.080 0.000 1.002 201 V HN 0.214 nan 8.190 nan 0.000 0.464 202 V N 5.709 125.394 119.914 -0.383 0.000 2.513 202 V HA 0.456 4.577 4.120 0.001 0.000 0.299 202 V C -0.109 175.875 176.094 -0.184 0.000 1.035 202 V CA -0.675 61.413 62.300 -0.354 0.000 0.889 202 V CB 2.203 33.657 31.823 -0.616 0.000 0.988 202 V HN 0.547 nan 8.190 nan 0.000 0.440 203 V N 7.442 127.290 119.914 -0.111 0.000 2.294 203 V HA 0.273 4.394 4.120 0.001 0.000 0.272 203 V C -1.113 174.946 176.094 -0.057 0.000 1.027 203 V CA -1.127 61.127 62.300 -0.077 0.000 0.823 203 V CB 1.729 33.514 31.823 -0.063 0.000 1.030 203 V HN 0.806 nan 8.190 nan 0.000 0.457 204 P HA 0.072 nan 4.420 nan 0.000 0.223 204 P C 0.669 177.977 177.300 0.012 0.000 1.151 204 P CA 1.410 64.505 63.100 -0.008 0.000 0.787 204 P CB 0.610 32.323 31.700 0.022 0.000 0.788 205 G N -0.059 108.737 108.800 -0.006 0.000 2.392 205 G HA2 -0.033 3.928 3.960 0.001 0.000 0.677 205 G HA3 -0.033 3.928 3.960 0.001 0.000 0.677 205 G C -2.112 172.784 174.900 -0.006 0.000 1.334 205 G CA -0.540 44.557 45.100 -0.004 0.000 0.961 205 G HN 0.200 nan 8.290 nan 0.000 0.616 206 D N 0.183 120.579 120.400 -0.007 0.000 2.349 206 D HA 0.419 5.060 4.640 0.001 0.000 0.232 206 D C 1.330 177.628 176.300 -0.004 0.000 1.071 206 D CA -0.737 53.255 54.000 -0.013 0.000 0.832 206 D CB 1.627 42.419 40.800 -0.014 0.000 1.086 206 D HN 0.332 nan 8.370 nan 0.000 0.504 207 L N 4.030 125.236 121.223 -0.028 0.000 2.362 207 L HA -0.082 4.259 4.340 0.001 0.000 0.219 207 L C 2.027 178.891 176.870 -0.011 0.000 1.134 207 L CA 1.482 56.305 54.840 -0.029 0.000 0.807 207 L CB -0.570 41.406 42.059 -0.138 0.000 0.927 207 L HN 0.501 nan 8.230 nan 0.000 0.447 208 S N -2.319 113.373 115.700 -0.013 0.000 2.603 208 S HA -0.040 4.431 4.470 0.001 0.000 0.229 208 S C 1.400 176.000 174.600 0.000 0.000 0.972 208 S CA 0.757 58.952 58.200 -0.009 0.000 0.935 208 S CB -0.194 62.998 63.200 -0.013 0.000 0.769 208 S HN 0.501 nan 8.310 nan 0.000 0.536 209 E N -0.070 120.135 120.200 0.008 0.000 2.714 209 E HA 0.396 4.747 4.350 0.001 0.000 0.219 209 E C 1.055 177.674 176.600 0.031 0.000 0.979 209 E CA 0.394 56.802 56.400 0.013 0.000 1.092 209 E CB 0.584 30.288 29.700 0.006 0.000 1.049 209 E HN 0.471 nan 8.360 nan 0.000 0.487 210 G N 1.001 109.830 108.800 0.048 0.000 2.184 210 G HA2 -0.347 3.614 3.960 0.001 0.000 0.264 210 G HA3 -0.347 3.614 3.960 0.001 0.000 0.264 210 G C 0.007 175.005 174.900 0.163 0.000 0.975 210 G CA 0.572 45.730 45.100 0.097 0.000 0.642 210 G HN 0.349 nan 8.290 nan 0.000 0.536 211 E N -0.486 119.776 120.200 0.104 0.000 2.343 211 E HA 0.627 4.977 4.350 0.001 0.000 0.269 211 E C -0.014 176.700 176.600 0.191 0.000 1.047 211 E CA -0.177 56.270 56.400 0.078 0.000 0.874 211 E CB 0.758 30.463 29.700 0.009 0.000 1.033 211 E HN 0.837 nan 8.360 nan 0.000 0.409 212 Y N -2.054 118.295 120.300 0.082 0.000 2.741 212 Y HA 0.606 5.157 4.550 0.001 0.000 0.339 212 Y C -1.360 174.619 175.900 0.131 0.000 1.226 212 Y CA -1.054 57.132 58.100 0.144 0.000 1.072 212 Y CB 1.005 39.663 38.460 0.329 0.000 1.331 212 Y HN 0.360 nan 8.280 nan 0.000 0.453 213 S N 1.238 117.093 115.700 0.258 0.000 2.588 213 S HA 0.689 5.160 4.470 0.001 0.000 0.275 213 S C -2.144 172.604 174.600 0.246 0.000 1.130 213 S CA -0.734 57.539 58.200 0.121 0.000 0.855 213 S CB 2.116 65.349 63.200 0.055 0.000 1.116 213 S HN 0.847 nan 8.310 nan 0.000 0.472 214 L N 2.854 124.187 121.223 0.183 0.000 2.342 214 L HA 0.590 4.931 4.340 0.001 0.000 0.276 214 L C -1.407 175.582 176.870 0.198 0.000 0.997 214 L CA -0.442 54.517 54.840 0.198 0.000 0.838 214 L CB 0.462 42.628 42.059 0.178 0.000 1.224 214 L HN 0.622 nan 8.230 nan 0.000 0.416 215 L N 2.603 123.945 121.223 0.198 0.000 2.325 215 L HA 0.543 4.884 4.340 0.001 0.000 0.279 215 L C -0.359 176.676 176.870 0.274 0.000 1.054 215 L CA -0.734 54.260 54.840 0.257 0.000 0.804 215 L CB 1.204 43.354 42.059 0.151 0.000 1.200 215 L HN 0.487 nan 8.230 nan 0.000 0.436 216 D N 2.268 122.827 120.400 0.264 0.000 2.443 216 D HA 0.158 4.799 4.640 0.001 0.000 0.221 216 D C 0.586 176.884 176.300 -0.003 0.000 1.097 216 D CA -0.474 53.534 54.000 0.013 0.000 0.865 216 D CB 1.515 42.337 40.800 0.037 0.000 1.034 216 D HN 0.401 nan 8.370 nan 0.000 0.511 217 L N 4.813 126.022 121.223 -0.022 0.000 1.990 217 L HA -0.124 4.217 4.340 0.001 0.000 0.213 217 L C 2.416 179.255 176.870 -0.051 0.000 1.072 217 L CA 1.745 56.614 54.840 0.048 0.000 0.755 217 L CB -0.526 41.494 42.059 -0.064 0.000 0.889 217 L HN 0.476 nan 8.230 nan 0.000 0.432 218 R N -1.018 119.419 120.500 -0.105 0.000 2.081 218 R HA -0.130 4.210 4.340 0.001 0.000 0.235 218 R C 1.780 178.002 176.300 -0.129 0.000 1.131 218 R CA 1.518 57.567 56.100 -0.084 0.000 0.960 218 R CB -0.227 30.024 30.300 -0.082 0.000 0.856 218 R HN 0.419 nan 8.270 nan 0.000 0.436 219 A N 0.028 122.747 122.820 -0.167 0.000 2.308 219 A HA 0.178 4.498 4.320 0.001 0.000 0.217 219 A C 0.299 177.667 177.584 -0.360 0.000 1.216 219 A CA -0.061 51.863 52.037 -0.187 0.000 0.864 219 A CB 0.142 19.080 19.000 -0.105 0.000 0.902 219 A HN 0.410 nan 8.150 nan 0.000 0.499 220 R N -0.716 119.429 120.500 -0.591 0.000 3.641 220 R HA -0.155 4.185 4.340 0.001 0.000 0.286 220 R C -0.813 174.832 176.300 -1.091 0.000 1.153 220 R CA 1.151 56.372 56.100 -1.464 0.000 0.775 220 R CB -2.007 27.469 30.300 -1.373 0.000 1.215 220 R HN 0.560 nan 8.270 nan 0.000 0.474 221 K N 0.979 121.135 120.400 -0.406 0.000 2.130 221 K HA 0.399 4.720 4.320 0.001 0.000 0.268 221 K C -0.071 176.602 176.600 0.123 0.000 0.983 221 K CA -0.710 55.518 56.287 -0.098 0.000 0.893 221 K CB 1.237 33.728 32.500 -0.015 0.000 1.066 221 K HN -0.093 nan 8.250 nan 0.000 0.450 222 L N 3.623 124.924 121.223 0.130 0.000 2.316 222 L HA 0.309 4.650 4.340 0.001 0.000 0.280 222 L C -0.953 175.996 176.870 0.132 0.000 1.006 222 L CA -0.220 54.717 54.840 0.163 0.000 0.836 222 L CB 1.165 43.280 42.059 0.093 0.000 1.221 222 L HN 0.705 nan 8.230 nan 0.000 0.418 223 E N 3.038 123.309 120.200 0.117 0.000 2.081 223 E HA 0.280 4.631 4.350 0.001 0.000 0.276 223 E C 0.079 176.694 176.600 0.024 0.000 0.950 223 E CA -0.348 56.097 56.400 0.074 0.000 0.776 223 E CB 1.329 31.077 29.700 0.080 0.000 1.094 223 E HN 0.662 nan 8.360 nan 0.000 0.402 224 T N 0.193 114.733 114.554 -0.024 0.000 2.881 224 T HA 0.786 5.137 4.350 0.001 0.000 0.278 224 T C 0.485 175.024 174.700 -0.268 0.000 0.982 224 T CA -0.402 61.615 62.100 -0.138 0.000 0.989 224 T CB 1.695 70.507 68.868 -0.095 0.000 1.058 224 T HN 0.473 nan 8.240 nan 0.000 0.529 225 G N 0.472 108.932 108.800 -0.567 0.000 2.550 225 G HA2 0.494 4.455 3.960 0.001 0.000 0.293 225 G HA3 0.494 4.455 3.960 0.001 0.000 0.293 225 G C -1.935 172.553 174.900 -0.686 0.000 1.402 225 G CA -0.818 43.901 45.100 -0.634 0.000 0.784 225 G HN 0.918 nan 8.290 nan 0.000 0.482 226 N N -0.974 117.630 118.700 -0.159 0.000 2.329 226 N HA 0.373 5.114 4.740 0.001 0.000 0.282 226 N C -0.087 175.627 175.510 0.340 0.000 1.198 226 N CA -0.484 52.633 53.050 0.112 0.000 0.790 226 N CB 2.457 40.966 38.487 0.036 0.000 1.579 226 N HN 0.243 nan 8.380 nan 0.000 0.475 227 V N 1.728 121.827 119.914 0.308 0.000 3.174 227 V HA 0.147 4.268 4.120 0.001 0.000 0.254 227 V C 1.287 177.446 176.094 0.108 0.000 1.120 227 V CA 0.509 62.931 62.300 0.204 0.000 1.114 227 V CB -0.243 31.680 31.823 0.166 0.000 0.756 227 V HN 0.533 nan 8.190 nan 0.000 0.467 228 R N 0.000 120.553 120.500 0.089 0.000 2.786 228 R HA 0.000 4.341 4.340 0.001 0.000 0.208 228 R CA 0.000 56.132 56.100 0.053 0.000 0.921 228 R CB 0.000 30.324 30.300 0.041 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535