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 2dso_1_B DATA FIRST_RESID 7 DATA SEQUENCE DLPTLFYSGK SNSAVPIISE SELQTITAEP WLEISKKGLQ LEGLNFDRQG DATA SEQUENCE QLFLLDVFEG NIFKINPETK EIKRPFVSHK ANPAAIKIHK DGRLFVCYLG DATA SEQUENCE DFKSTGGIFA ATENGDNLQD IIEDLSTAYC INDMVFDSKG GFYFTDFRGY DATA SEQUENCE STNPLGGVYY VSPDFRTVTP IIQNISVANG IALSTDEKVL WVTETTANRL DATA SEQUENCE HRIALEDDGV TIQPFGATIP YYFTGHEGPD SCCIDSDDNL YVAMYGQGRV DATA SEQUENCE LVFNKRGYPI GQILIPGRDE GHMLRSTHPQ FIPGTNQLII CSNDIEMGGG DATA SEQUENCE SMLYTVNGFA KGHQSFQFQL E 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.312 176.300 0.019 0.000 2.045 7 D CA 0.000 54.016 54.000 0.027 0.000 0.868 7 D CB 0.000 40.817 40.800 0.028 0.000 0.688 8 L N 2.941 124.166 121.223 0.003 0.000 2.467 8 L HA 0.260 4.600 4.340 0.001 0.000 0.270 8 L C -2.064 174.784 176.870 -0.037 0.000 1.205 8 L CA -1.158 53.674 54.840 -0.014 0.000 0.828 8 L CB -0.149 41.887 42.059 -0.039 0.000 1.101 8 L HN -0.292 nan 8.230 nan 0.000 0.479 9 P HA 0.057 nan 4.420 nan 0.000 0.265 9 P C -0.983 176.225 177.300 -0.154 0.000 1.193 9 P CA 0.253 63.317 63.100 -0.060 0.000 0.765 9 P CB 0.594 32.265 31.700 -0.049 0.000 0.823 10 T N 3.290 117.703 114.554 -0.235 0.000 2.900 10 T HA 0.485 4.836 4.350 0.001 0.000 0.295 10 T C -0.379 173.850 174.700 -0.785 0.000 1.044 10 T CA -0.589 61.190 62.100 -0.535 0.000 0.995 10 T CB 0.776 69.222 68.868 -0.703 0.000 1.072 10 T HN 0.122 nan 8.240 nan 0.000 0.473 11 L N 3.152 123.840 121.223 -0.892 0.000 2.275 11 L HA 0.579 4.919 4.340 0.001 0.000 0.288 11 L C -0.968 175.229 176.870 -1.122 0.000 1.046 11 L CA -0.615 53.613 54.840 -1.021 0.000 0.805 11 L CB 0.421 41.574 42.059 -1.509 0.000 1.193 11 L HN 0.547 nan 8.230 nan 0.000 0.426 12 F N 1.068 120.820 119.950 -0.330 0.000 2.523 12 F HA 0.326 4.853 4.527 0.001 0.000 0.329 12 F C -0.055 175.819 175.800 0.123 0.000 1.061 12 F CA -0.651 57.290 58.000 -0.098 0.000 0.967 12 F CB 0.900 39.893 39.000 -0.011 0.000 1.218 12 F HN 0.200 nan 8.300 nan 0.000 0.480 13 Y N 1.241 121.818 120.300 0.461 0.000 2.851 13 Y HA 0.212 4.762 4.550 0.001 0.000 0.369 13 Y C 0.622 176.647 175.900 0.208 0.000 1.226 13 Y CA -0.648 57.642 58.100 0.317 0.000 1.949 13 Y CB -1.036 37.547 38.460 0.204 0.000 2.059 13 Y HN 0.407 nan 8.280 nan 0.000 0.420 14 S N -1.364 114.532 115.700 0.327 0.000 2.638 14 S HA 0.845 5.315 4.470 0.001 0.000 0.298 14 S C 0.832 175.521 174.600 0.149 0.000 1.111 14 S CA -0.381 57.935 58.200 0.192 0.000 1.027 14 S CB 1.844 65.126 63.200 0.137 0.000 1.064 14 S HN 0.806 nan 8.310 nan 0.000 0.525 15 G N 2.044 110.900 108.800 0.092 0.000 2.614 15 G HA2 -0.335 3.626 3.960 0.001 0.000 0.303 15 G HA3 -0.335 3.626 3.960 0.001 0.000 0.303 15 G C 0.446 175.383 174.900 0.062 0.000 1.270 15 G CA 0.604 45.744 45.100 0.066 0.000 0.988 15 G HN 0.832 nan 8.290 nan 0.000 0.551 16 K N 0.474 120.903 120.400 0.049 0.000 2.504 16 K HA 0.119 4.439 4.320 0.001 0.000 0.195 16 K C 2.676 179.296 176.600 0.033 0.000 1.036 16 K CA 0.949 57.253 56.287 0.028 0.000 0.984 16 K CB -0.114 32.398 32.500 0.020 0.000 0.788 16 K HN 0.269 nan 8.250 nan 0.000 0.488 17 S N 1.278 117.025 115.700 0.078 0.000 2.481 17 S HA -0.079 4.392 4.470 0.001 0.000 0.231 17 S C 1.347 176.013 174.600 0.111 0.000 0.996 17 S CA 0.891 59.138 58.200 0.078 0.000 0.942 17 S CB -0.105 63.222 63.200 0.211 0.000 0.768 17 S HN 0.328 nan 8.310 nan 0.000 0.520 18 N N 1.065 119.839 118.700 0.124 0.000 2.236 18 N HA 0.135 4.875 4.740 0.001 0.000 0.196 18 N C 0.133 175.632 175.510 -0.018 0.000 1.114 18 N CA -0.065 53.039 53.050 0.090 0.000 0.859 18 N CB 0.289 38.839 38.487 0.105 0.000 0.982 18 N HN 0.140 nan 8.380 nan 0.000 0.493 19 S N -1.050 114.631 115.700 -0.032 0.000 2.586 19 S HA 0.563 5.034 4.470 0.001 0.000 0.274 19 S C 1.286 175.813 174.600 -0.121 0.000 1.281 19 S CA -0.160 57.993 58.200 -0.078 0.000 1.035 19 S CB 1.245 64.394 63.200 -0.084 0.000 0.962 19 S HN 0.292 nan 8.310 nan 0.000 0.512 20 A N 3.128 125.862 122.820 -0.143 0.000 1.929 20 A HA 0.125 4.445 4.320 0.001 0.000 0.216 20 A C 1.026 178.414 177.584 -0.327 0.000 1.176 20 A CA 1.464 53.406 52.037 -0.159 0.000 0.628 20 A CB -0.487 18.440 19.000 -0.121 0.000 0.816 20 A HN 1.544 nan 8.150 nan 0.000 0.444 21 V N -2.646 116.978 119.914 -0.482 0.000 2.464 21 V HA 0.343 4.464 4.120 0.001 0.000 0.255 21 V C -3.019 172.664 176.094 -0.684 0.000 0.946 21 V CA -2.128 59.519 62.300 -1.089 0.000 0.988 21 V CB 0.504 31.855 31.823 -0.786 0.000 1.210 21 V HN 0.253 nan 8.190 nan 0.000 0.523 22 P HA 0.326 nan 4.420 nan 0.000 0.268 22 P C -0.248 177.070 177.300 0.029 0.000 1.204 22 P CA 0.264 63.296 63.100 -0.114 0.000 0.768 22 P CB 1.564 33.241 31.700 -0.038 0.000 0.842 23 I N 5.391 125.983 120.570 0.037 0.000 2.307 23 I HA 0.432 4.603 4.170 0.001 0.000 0.287 23 I C 0.620 176.784 176.117 0.078 0.000 1.054 23 I CA -0.304 61.050 61.300 0.089 0.000 1.218 23 I CB 0.342 38.376 38.000 0.056 0.000 1.398 23 I HN 0.339 nan 8.210 nan 0.000 0.475 24 I N 3.710 124.343 120.570 0.106 0.000 2.984 24 I HA 0.373 4.543 4.170 0.001 0.000 0.303 24 I C -0.802 175.373 176.117 0.097 0.000 1.381 24 I CA -0.154 61.195 61.300 0.082 0.000 0.988 24 I CB 2.414 40.452 38.000 0.063 0.000 1.307 24 I HN 0.338 nan 8.210 nan 0.000 0.460 25 S N 3.129 118.874 115.700 0.075 0.000 2.654 25 S HA 0.300 4.770 4.470 0.001 0.000 0.283 25 S C 0.693 175.340 174.600 0.078 0.000 1.180 25 S CA -0.592 57.657 58.200 0.081 0.000 1.021 25 S CB 1.777 65.011 63.200 0.058 0.000 1.018 25 S HN 0.712 nan 8.310 nan 0.000 0.532 26 E N 1.346 121.604 120.200 0.097 0.000 2.130 26 E HA -0.175 4.175 4.350 0.001 0.000 0.196 26 E C 1.980 178.612 176.600 0.053 0.000 0.998 26 E CA 1.572 58.022 56.400 0.084 0.000 0.806 26 E CB -0.088 29.685 29.700 0.121 0.000 0.738 26 E HN 0.708 nan 8.360 nan 0.000 0.459 27 S N 0.411 116.141 115.700 0.050 0.000 2.474 27 S HA -0.119 4.351 4.470 0.001 0.000 0.235 27 S C 1.441 176.060 174.600 0.031 0.000 0.997 27 S CA 0.824 59.047 58.200 0.037 0.000 0.949 27 S CB -0.083 63.137 63.200 0.034 0.000 0.766 27 S HN 0.253 nan 8.310 nan 0.000 0.517 28 E N 0.553 120.773 120.200 0.034 0.000 2.472 28 E HA 0.300 4.650 4.350 0.001 0.000 0.196 28 E C -0.077 176.541 176.600 0.030 0.000 1.033 28 E CA -0.333 56.085 56.400 0.031 0.000 0.886 28 E CB 0.065 29.785 29.700 0.033 0.000 0.944 28 E HN 0.495 nan 8.360 nan 0.000 0.492 29 L N 2.176 123.413 121.223 0.025 0.000 2.483 29 L HA -0.020 4.321 4.340 0.001 0.000 0.276 29 L C 0.792 177.677 176.870 0.025 0.000 1.213 29 L CA 0.075 54.924 54.840 0.016 0.000 0.843 29 L CB 0.261 42.313 42.059 -0.011 0.000 1.107 29 L HN 0.162 nan 8.230 nan 0.000 0.487 30 Q N 2.122 121.948 119.800 0.043 0.000 2.255 30 Q HA 0.071 4.411 4.340 0.001 0.000 0.280 30 Q C -1.081 174.932 176.000 0.020 0.000 1.068 30 Q CA 0.250 56.085 55.803 0.053 0.000 0.911 30 Q CB 0.496 29.295 28.738 0.103 0.000 1.157 30 Q HN 0.603 nan 8.270 nan 0.000 0.380 31 T N 5.787 120.347 114.554 0.009 0.000 2.876 31 T HA 0.672 5.022 4.350 0.001 0.000 0.289 31 T C -0.408 174.281 174.700 -0.018 0.000 1.014 31 T CA -0.673 61.420 62.100 -0.011 0.000 0.986 31 T CB 0.885 69.751 68.868 -0.004 0.000 1.021 31 T HN 0.659 nan 8.240 nan 0.000 0.458 32 I N -1.453 119.094 120.570 -0.038 0.000 2.969 32 I HA 0.751 4.922 4.170 0.001 0.000 0.307 32 I C -0.924 175.168 176.117 -0.040 0.000 1.149 32 I CA -1.012 60.264 61.300 -0.040 0.000 1.008 32 I CB 2.550 40.507 38.000 -0.072 0.000 1.232 32 I HN 0.364 nan 8.210 nan 0.000 0.435 33 T N 3.094 117.630 114.554 -0.030 0.000 2.758 33 T HA 0.641 4.992 4.350 0.001 0.000 0.285 33 T C 0.229 174.915 174.700 -0.023 0.000 0.981 33 T CA -0.346 61.735 62.100 -0.032 0.000 0.965 33 T CB 1.327 70.185 68.868 -0.017 0.000 0.927 33 T HN 0.820 nan 8.240 nan 0.000 0.448 34 A N 3.548 126.346 122.820 -0.038 0.000 2.483 34 A HA 0.373 4.694 4.320 0.001 0.000 0.238 34 A C 0.476 178.129 177.584 0.115 0.000 1.070 34 A CA -0.235 51.811 52.037 0.014 0.000 0.770 34 A CB 0.220 19.218 19.000 -0.004 0.000 1.008 34 A HN 0.678 nan 8.150 nan 0.000 0.497 35 E N 1.154 121.446 120.200 0.154 0.000 2.204 35 E HA 0.387 4.737 4.350 0.001 0.000 0.276 35 E C -2.555 174.202 176.600 0.263 0.000 0.974 35 E CA -1.986 54.523 56.400 0.182 0.000 0.815 35 E CB 0.955 30.720 29.700 0.108 0.000 1.119 35 E HN 0.318 nan 8.360 nan 0.000 0.393 36 P HA -0.014 nan 4.420 nan 0.000 0.267 36 P C -0.206 177.121 177.300 0.044 0.000 1.205 36 P CA 0.179 63.244 63.100 -0.058 0.000 0.765 36 P CB 0.474 32.132 31.700 -0.070 0.000 0.828 37 W N 5.677 126.841 121.300 -0.227 0.000 3.033 37 W HA 0.402 5.062 4.660 0.001 0.000 0.250 37 W C -0.854 175.577 176.519 -0.147 0.000 1.105 37 W CA 0.557 57.821 57.345 -0.135 0.000 1.655 37 W CB 0.320 29.726 29.460 -0.089 0.000 1.001 37 W HN 0.165 nan 8.180 nan 0.000 0.653 38 L N 1.434 122.560 121.223 -0.161 0.000 2.588 38 L HA 0.301 4.641 4.340 0.001 0.000 0.263 38 L C -0.970 175.756 176.870 -0.241 0.000 0.935 38 L CA -0.731 53.912 54.840 -0.329 0.000 0.891 38 L CB 1.549 43.281 42.059 -0.544 0.000 1.318 38 L HN -0.006 nan 8.230 nan 0.000 0.409 39 E N 4.656 124.716 120.200 -0.233 0.000 2.180 39 E HA 0.186 4.536 4.350 0.001 0.000 0.283 39 E C 0.482 176.956 176.600 -0.210 0.000 1.061 39 E CA -0.458 55.824 56.400 -0.197 0.000 0.861 39 E CB 0.717 30.321 29.700 -0.160 0.000 1.056 39 E HN 0.661 nan 8.360 nan 0.000 0.407 40 I N 2.435 122.873 120.570 -0.219 0.000 2.500 40 I HA -0.036 4.135 4.170 0.001 0.000 0.252 40 I C 1.057 177.012 176.117 -0.270 0.000 1.142 40 I CA 0.848 61.961 61.300 -0.312 0.000 1.451 40 I CB -0.611 37.157 38.000 -0.386 0.000 1.093 40 I HN 0.384 nan 8.210 nan 0.000 0.430 41 S N -0.793 114.806 115.700 -0.168 0.000 2.586 41 S HA 0.293 4.764 4.470 0.001 0.000 0.277 41 S C 0.242 174.807 174.600 -0.058 0.000 1.131 41 S CA -0.663 57.474 58.200 -0.105 0.000 0.848 41 S CB 1.194 64.346 63.200 -0.080 0.000 1.091 41 S HN 0.093 nan 8.310 nan 0.000 0.453 42 K N 1.076 121.454 120.400 -0.036 0.000 2.305 42 K HA 0.073 4.393 4.320 0.001 0.000 0.199 42 K C 0.560 177.164 176.600 0.007 0.000 1.047 42 K CA 0.418 56.694 56.287 -0.018 0.000 0.976 42 K CB -0.065 32.425 32.500 -0.017 0.000 0.765 42 K HN 0.617 nan 8.250 nan 0.000 0.474 43 K N 0.519 120.928 120.400 0.015 0.000 2.098 43 K HA 0.244 4.565 4.320 0.001 0.000 0.257 43 K C 0.101 176.734 176.600 0.054 0.000 0.999 43 K CA -0.634 55.677 56.287 0.040 0.000 0.924 43 K CB 1.028 33.557 32.500 0.048 0.000 1.028 43 K HN -0.115 nan 8.250 nan 0.000 0.466 44 G N 2.912 111.759 108.800 0.077 0.000 2.372 44 G HA2 0.347 4.307 3.960 0.001 0.000 0.286 44 G HA3 0.347 4.307 3.960 0.001 0.000 0.286 44 G C -0.599 174.376 174.900 0.126 0.000 1.153 44 G CA -0.716 44.445 45.100 0.100 0.000 0.985 44 G HN 0.446 nan 8.290 nan 0.000 0.429 45 L N 1.744 123.030 121.223 0.106 0.000 2.365 45 L HA 0.329 4.670 4.340 0.001 0.000 0.273 45 L C 0.150 177.058 176.870 0.063 0.000 1.000 45 L CA -1.029 53.875 54.840 0.107 0.000 0.819 45 L CB 2.489 44.616 42.059 0.113 0.000 1.284 45 L HN 0.443 nan 8.230 nan 0.000 0.418 46 Q N 3.455 123.236 119.800 -0.032 0.000 2.641 46 Q HA 0.282 4.622 4.340 0.001 0.000 0.225 46 Q C -0.805 175.140 176.000 -0.093 0.000 1.309 46 Q CA 0.044 55.761 55.803 -0.142 0.000 0.935 46 Q CB -0.158 28.195 28.738 -0.643 0.000 1.557 46 Q HN 0.448 nan 8.270 nan 0.000 0.563 47 L N 2.371 123.601 121.223 0.011 0.000 2.490 47 L HA 0.230 4.570 4.340 0.001 0.000 0.274 47 L C 0.672 177.561 176.870 0.031 0.000 1.201 47 L CA 0.475 55.337 54.840 0.037 0.000 0.869 47 L CB 0.292 42.383 42.059 0.054 0.000 1.123 47 L HN 0.579 nan 8.230 nan 0.000 0.484 48 E N 0.679 120.890 120.200 0.018 0.000 2.442 48 E HA 0.251 4.602 4.350 0.001 0.000 0.278 48 E C -0.396 176.176 176.600 -0.048 0.000 1.082 48 E CA 0.015 56.430 56.400 0.024 0.000 0.861 48 E CB 1.856 31.549 29.700 -0.012 0.000 1.462 48 E HN 0.641 nan 8.360 nan 0.000 0.458 49 G N 1.721 110.467 108.800 -0.091 0.000 2.372 49 G HA2 -0.248 3.712 3.960 0.001 0.000 0.290 49 G HA3 -0.248 3.712 3.960 0.001 0.000 0.290 49 G C -0.043 174.629 174.900 -0.381 0.000 0.965 49 G CA 0.842 45.770 45.100 -0.285 0.000 1.263 49 G HN 0.179 nan 8.290 nan 0.000 0.498 50 L N 0.844 121.656 121.223 -0.685 0.000 2.380 50 L HA 0.447 4.787 4.340 0.001 0.000 0.273 50 L C 0.749 177.499 176.870 -0.200 0.000 1.138 50 L CA -0.322 54.313 54.840 -0.341 0.000 0.832 50 L CB 1.010 42.935 42.059 -0.222 0.000 1.124 50 L HN 0.492 nan 8.230 nan 0.000 0.454 51 N N 2.381 121.028 118.700 -0.089 0.000 2.635 51 N HA 0.297 5.038 4.740 0.001 0.000 0.260 51 N C -1.661 173.912 175.510 0.104 0.000 1.078 51 N CA -0.509 52.597 53.050 0.095 0.000 1.012 51 N CB 1.470 40.010 38.487 0.089 0.000 1.677 51 N HN 0.182 nan 8.380 nan 0.000 0.514 52 F N 1.567 121.668 119.950 0.251 0.000 2.399 52 F HA 0.254 4.782 4.527 0.000 0.000 0.334 52 F C 1.041 176.995 175.800 0.257 0.000 1.097 52 F CA -0.379 57.806 58.000 0.308 0.000 1.076 52 F CB 0.879 40.094 39.000 0.359 0.000 1.162 52 F HN 0.438 nan 8.300 nan 0.000 0.495 53 D N 1.039 121.714 120.400 0.459 0.000 2.451 53 D HA 0.154 4.795 4.640 0.001 0.000 0.259 53 D C 1.225 177.674 176.300 0.248 0.000 1.201 53 D CA -0.633 53.522 54.000 0.259 0.000 1.028 53 D CB 0.400 41.415 40.800 0.358 0.000 1.095 53 D HN 0.529 nan 8.370 nan 0.000 0.539 54 R N -1.077 119.481 120.500 0.096 0.000 2.159 54 R HA -0.192 4.149 4.340 0.001 0.000 0.237 54 R C 0.886 177.365 176.300 0.298 0.000 1.131 54 R CA 1.376 57.597 56.100 0.201 0.000 0.982 54 R CB -0.013 30.330 30.300 0.073 0.000 0.868 54 R HN 0.408 nan 8.270 nan 0.000 0.453 55 Q N -1.136 118.810 119.800 0.243 0.000 2.280 55 Q HA 0.222 4.563 4.340 0.001 0.000 0.202 55 Q C 0.610 176.747 176.000 0.228 0.000 0.903 55 Q CA 0.653 56.576 55.803 0.199 0.000 0.948 55 Q CB 1.120 29.948 28.738 0.151 0.000 1.058 55 Q HN 0.521 nan 8.270 nan 0.000 0.493 56 G N -0.143 108.859 108.800 0.336 0.000 2.143 56 G HA2 -0.253 3.708 3.960 0.001 0.000 0.248 56 G HA3 -0.253 3.708 3.960 0.001 0.000 0.248 56 G C -0.165 175.009 174.900 0.457 0.000 0.991 56 G CA -0.193 45.128 45.100 0.367 0.000 0.689 56 G HN 0.190 nan 8.290 nan 0.000 0.522 57 Q N -0.663 119.344 119.800 0.344 0.000 2.259 57 Q HA 0.609 4.950 4.340 0.001 0.000 0.249 57 Q C 0.161 176.169 176.000 0.013 0.000 0.914 57 Q CA -0.831 55.062 55.803 0.150 0.000 0.904 57 Q CB 1.921 30.659 28.738 -0.000 0.000 1.213 57 Q HN 0.436 nan 8.270 nan 0.000 0.428 58 L N 2.769 123.842 121.223 -0.249 0.000 2.276 58 L HA 0.442 4.782 4.340 0.001 0.000 0.286 58 L C -1.358 175.219 176.870 -0.489 0.000 1.061 58 L CA 0.113 54.580 54.840 -0.623 0.000 0.807 58 L CB 0.155 41.838 42.059 -0.626 0.000 1.177 58 L HN 0.379 nan 8.230 nan 0.000 0.429 59 F N 5.928 125.729 119.950 -0.249 0.000 2.492 59 F HA 0.772 5.299 4.527 0.000 0.000 0.327 59 F C 0.017 175.741 175.800 -0.126 0.000 1.079 59 F CA -0.414 57.521 58.000 -0.108 0.000 0.967 59 F CB 1.727 40.695 39.000 -0.053 0.000 1.169 59 F HN 0.559 nan 8.300 nan 0.000 0.472 60 L N 1.456 122.764 121.223 0.142 0.000 2.933 60 L HA 0.898 5.238 4.340 0.001 0.000 0.271 60 L C -2.102 174.831 176.870 0.105 0.000 1.071 60 L CA -1.347 53.534 54.840 0.069 0.000 0.938 60 L CB 2.093 44.174 42.059 0.037 0.000 1.534 60 L HN 0.505 nan 8.230 nan 0.000 0.396 61 L N -1.573 119.691 121.223 0.068 0.000 2.630 61 L HA 0.878 5.219 4.340 0.001 0.000 0.258 61 L C -1.586 175.319 176.870 0.059 0.000 1.072 61 L CA -0.486 54.364 54.840 0.017 0.000 0.885 61 L CB 1.324 43.317 42.059 -0.110 0.000 1.502 61 L HN 0.806 nan 8.230 nan 0.000 0.406 62 D N -1.143 119.268 120.400 0.018 0.000 2.505 62 D HA 0.560 5.201 4.640 0.001 0.000 0.249 62 D C 0.495 176.736 176.300 -0.099 0.000 1.082 62 D CA -0.787 53.214 54.000 0.002 0.000 0.839 62 D CB 2.054 42.922 40.800 0.113 0.000 1.317 62 D HN 0.341 nan 8.370 nan 0.000 0.497 63 V N 1.893 121.671 119.914 -0.227 0.000 2.233 63 V HA -0.236 3.884 4.120 0.001 0.000 0.247 63 V C 1.657 177.703 176.094 -0.080 0.000 1.050 63 V CA 1.424 63.574 62.300 -0.249 0.000 1.010 63 V CB -0.877 30.663 31.823 -0.472 0.000 0.637 63 V HN 0.593 nan 8.190 nan 0.000 0.444 64 F N 0.531 120.540 119.950 0.098 0.000 2.451 64 F HA 0.005 4.533 4.527 0.001 0.000 0.299 64 F C 2.243 178.077 175.800 0.055 0.000 1.101 64 F CA 0.703 58.760 58.000 0.096 0.000 1.436 64 F CB -0.698 38.369 39.000 0.112 0.000 1.074 64 F HN 0.306 nan 8.300 nan 0.000 0.553 65 E N -1.313 118.984 120.200 0.161 0.000 2.490 65 E HA 0.240 4.591 4.350 0.001 0.000 0.209 65 E C 1.679 178.281 176.600 0.003 0.000 0.971 65 E CA 0.455 56.906 56.400 0.086 0.000 0.988 65 E CB 0.373 30.121 29.700 0.080 0.000 1.029 65 E HN 0.270 nan 8.360 nan 0.000 0.496 66 G N 2.683 111.467 108.800 -0.027 0.000 2.160 66 G HA2 -0.246 3.714 3.960 0.001 0.000 0.251 66 G HA3 -0.246 3.714 3.960 0.001 0.000 0.251 66 G C -0.077 174.705 174.900 -0.198 0.000 1.008 66 G CA 0.067 45.114 45.100 -0.088 0.000 0.724 66 G HN 0.141 nan 8.290 nan 0.000 0.514 67 N N 0.202 118.740 118.700 -0.269 0.000 2.518 67 N HA 0.352 5.092 4.740 0.001 0.000 0.266 67 N C 0.375 175.450 175.510 -0.724 0.000 1.196 67 N CA 0.189 52.913 53.050 -0.545 0.000 0.947 67 N CB 0.810 38.850 38.487 -0.746 0.000 1.098 67 N HN 0.128 nan 8.380 nan 0.000 0.450 68 I N 3.045 123.130 120.570 -0.808 0.000 2.362 68 I HA 0.351 4.522 4.170 0.001 0.000 0.289 68 I C -0.355 175.414 176.117 -0.581 0.000 0.994 68 I CA -0.427 60.473 61.300 -0.666 0.000 1.158 68 I CB 0.135 37.554 38.000 -0.968 0.000 1.315 68 I HN 0.207 nan 8.210 nan 0.000 0.451 69 F N 4.844 124.752 119.950 -0.070 0.000 2.480 69 F HA 0.524 5.051 4.527 0.000 0.000 0.329 69 F C 0.481 176.216 175.800 -0.109 0.000 1.091 69 F CA -0.804 57.154 58.000 -0.069 0.000 0.972 69 F CB 1.675 40.624 39.000 -0.084 0.000 1.150 69 F HN 0.284 nan 8.300 nan 0.000 0.467 70 K N 3.874 124.274 120.400 -0.002 0.000 2.376 70 K HA 0.704 5.024 4.320 0.001 0.000 0.257 70 K C -1.561 174.898 176.600 -0.235 0.000 0.939 70 K CA -0.347 55.708 56.287 -0.387 0.000 0.809 70 K CB 1.195 33.424 32.500 -0.451 0.000 1.121 70 K HN 0.681 nan 8.250 nan 0.000 0.425 71 I N 2.921 123.326 120.570 -0.276 0.000 2.509 71 I HA 0.211 4.381 4.170 0.001 0.000 0.293 71 I C -0.400 175.655 176.117 -0.104 0.000 1.020 71 I CA -1.109 60.097 61.300 -0.157 0.000 1.088 71 I CB 1.898 39.828 38.000 -0.117 0.000 1.267 71 I HN 0.550 nan 8.210 nan 0.000 0.430 72 N N 7.454 126.115 118.700 -0.066 0.000 2.420 72 N HA 0.251 4.992 4.740 0.001 0.000 0.249 72 N C -2.096 173.439 175.510 0.042 0.000 1.033 72 N CA -1.965 51.083 53.050 -0.003 0.000 0.944 72 N CB 1.788 40.265 38.487 -0.018 0.000 1.113 72 N HN 0.237 nan 8.380 nan 0.000 0.502 73 P HA -0.070 nan 4.420 nan 0.000 0.218 73 P C 0.444 177.867 177.300 0.205 0.000 1.148 73 P CA 1.220 64.532 63.100 0.353 0.000 0.822 73 P CB 0.577 32.583 31.700 0.511 0.000 0.784 74 E N -1.040 119.234 120.200 0.124 0.000 2.028 74 E HA -0.118 4.232 4.350 0.001 0.000 0.190 74 E C 2.012 178.617 176.600 0.008 0.000 0.984 74 E CA 2.001 58.445 56.400 0.073 0.000 0.800 74 E CB -1.358 28.377 29.700 0.059 0.000 0.758 74 E HN 0.339 nan 8.360 nan 0.000 0.448 75 T N -2.384 112.158 114.554 -0.020 0.000 3.057 75 T HA 0.147 4.497 4.350 0.001 0.000 0.254 75 T C 0.654 175.283 174.700 -0.117 0.000 1.094 75 T CA 0.220 62.287 62.100 -0.056 0.000 1.088 75 T CB -0.037 68.805 68.868 -0.042 0.000 0.934 75 T HN 0.070 nan 8.240 nan 0.000 0.497 76 K N 0.912 121.218 120.400 -0.156 0.000 3.281 76 K HA -0.169 4.152 4.320 0.001 0.000 0.295 76 K C -0.015 176.459 176.600 -0.210 0.000 1.233 76 K CA 0.794 56.917 56.287 -0.274 0.000 0.866 76 K CB -1.561 30.705 32.500 -0.390 0.000 1.265 76 K HN 0.793 nan 8.250 nan 0.000 0.482 77 E N 1.290 121.408 120.200 -0.136 0.000 2.360 77 E HA 0.232 4.582 4.350 0.001 0.000 0.269 77 E C -0.464 176.070 176.600 -0.110 0.000 1.022 77 E CA -0.190 56.146 56.400 -0.107 0.000 0.887 77 E CB 0.572 30.231 29.700 -0.069 0.000 0.990 77 E HN 0.188 nan 8.360 nan 0.000 0.426 78 I N 4.779 125.287 120.570 -0.103 0.000 2.378 78 I HA 0.330 4.500 4.170 0.001 0.000 0.291 78 I C -0.018 176.090 176.117 -0.015 0.000 0.992 78 I CA -0.871 60.376 61.300 -0.088 0.000 1.154 78 I CB 1.324 39.236 38.000 -0.147 0.000 1.315 78 I HN 0.292 nan 8.210 nan 0.000 0.448 79 K N 5.248 125.666 120.400 0.030 0.000 2.328 79 K HA 0.516 4.836 4.320 0.001 0.000 0.246 79 K C -0.559 176.139 176.600 0.164 0.000 0.955 79 K CA -0.946 55.384 56.287 0.072 0.000 0.817 79 K CB 2.485 35.005 32.500 0.033 0.000 1.208 79 K HN 0.352 nan 8.250 nan 0.000 0.432 80 R N 3.443 124.021 120.500 0.129 0.000 2.587 80 R HA 0.198 4.538 4.340 0.001 0.000 0.283 80 R C -1.769 174.548 176.300 0.028 0.000 1.472 80 R CA -1.733 54.393 56.100 0.043 0.000 1.578 80 R CB 0.163 30.483 30.300 0.033 0.000 1.130 80 R HN 0.418 nan 8.270 nan 0.000 0.602 81 P HA -0.131 nan 4.420 nan 0.000 0.215 81 P C 0.107 177.598 177.300 0.318 0.000 1.157 81 P CA 1.338 64.574 63.100 0.227 0.000 0.874 81 P CB 0.051 31.981 31.700 0.383 0.000 0.790 82 F N -3.661 116.279 119.950 -0.016 0.000 2.779 82 F HA 0.626 5.153 4.527 0.001 0.000 0.316 82 F C -1.726 174.036 175.800 -0.063 0.000 1.164 82 F CA -1.854 56.127 58.000 -0.030 0.000 0.924 82 F CB 0.706 39.702 39.000 -0.006 0.000 1.348 82 F HN -0.382 nan 8.300 nan 0.000 0.467 83 V N 1.768 121.693 119.914 0.019 0.000 2.459 83 V HA 0.511 4.632 4.120 0.001 0.000 0.295 83 V C 0.120 176.238 176.094 0.040 0.000 1.029 83 V CA -0.785 61.454 62.300 -0.101 0.000 0.874 83 V CB 1.335 33.128 31.823 -0.050 0.000 0.985 83 V HN 1.009 nan 8.190 nan 0.000 0.438 84 S N 3.377 119.055 115.700 -0.035 0.000 2.558 84 S HA -0.022 4.448 4.470 0.001 0.000 0.293 84 S C 1.277 175.865 174.600 -0.021 0.000 1.292 84 S CA -0.042 58.208 58.200 0.083 0.000 1.063 84 S CB 0.104 63.330 63.200 0.042 0.000 0.831 84 S HN 0.942 nan 8.310 nan 0.000 0.499 85 H N 2.936 121.864 119.070 -0.238 0.000 2.539 85 H HA 0.376 4.932 4.556 0.001 0.000 0.267 85 H C -0.227 174.915 175.328 -0.311 0.000 0.982 85 H CA -0.213 55.674 56.048 -0.269 0.000 1.146 85 H CB 0.021 29.582 29.762 -0.335 0.000 1.382 85 H HN 0.295 nan 8.280 nan 0.000 0.577 86 K N 1.388 121.329 120.400 -0.766 0.000 2.207 86 K HA 0.574 4.894 4.320 0.001 0.000 0.255 86 K C -0.204 176.190 176.600 -0.344 0.000 0.941 86 K CA -0.751 55.101 56.287 -0.724 0.000 0.825 86 K CB 2.638 34.262 32.500 -1.459 0.000 1.119 86 K HN 0.227 nan 8.250 nan 0.000 0.430 87 A N 2.747 125.446 122.820 -0.201 0.000 2.425 87 A HA 0.147 4.468 4.320 0.001 0.000 0.249 87 A C 0.141 177.708 177.584 -0.027 0.000 1.084 87 A CA -0.121 51.863 52.037 -0.089 0.000 0.781 87 A CB -0.268 18.675 19.000 -0.094 0.000 1.019 87 A HN 0.856 nan 8.150 nan 0.000 0.490 88 N N 0.182 118.889 118.700 0.010 0.000 2.667 88 N HA -0.111 4.630 4.740 0.001 0.000 0.263 88 N C -2.629 172.927 175.510 0.077 0.000 1.038 88 N CA 1.066 54.160 53.050 0.072 0.000 0.749 88 N CB -1.427 37.083 38.487 0.038 0.000 0.892 88 N HN 0.579 nan 8.380 nan 0.000 0.546 89 P HA 0.203 nan 4.420 nan 0.000 0.275 89 P C 0.076 177.364 177.300 -0.020 0.000 1.228 89 P CA -0.129 63.000 63.100 0.047 0.000 0.786 89 P CB 1.287 32.990 31.700 0.004 0.000 0.927 90 A N 1.659 124.452 122.820 -0.045 0.000 2.551 90 A HA 0.640 4.961 4.320 0.001 0.000 0.252 90 A C 0.481 178.027 177.584 -0.065 0.000 1.199 90 A CA 0.377 52.361 52.037 -0.088 0.000 0.972 90 A CB 0.196 19.099 19.000 -0.163 0.000 1.153 90 A HN 0.713 nan 8.150 nan 0.000 0.559 91 A N -0.408 122.372 122.820 -0.067 0.000 2.599 91 A HA 0.680 5.000 4.320 0.001 0.000 0.294 91 A C -1.624 175.909 177.584 -0.086 0.000 1.055 91 A CA -0.319 51.689 52.037 -0.049 0.000 0.683 91 A CB 0.615 19.617 19.000 0.003 0.000 1.278 91 A HN 0.285 nan 8.150 nan 0.000 0.412 92 I N 1.057 121.583 120.570 -0.073 0.000 2.447 92 I HA 0.482 4.653 4.170 0.001 0.000 0.287 92 I C -0.730 175.381 176.117 -0.011 0.000 1.023 92 I CA -0.692 60.568 61.300 -0.066 0.000 1.083 92 I CB 2.271 40.235 38.000 -0.061 0.000 1.245 92 I HN 0.494 nan 8.210 nan 0.000 0.434 93 K N 6.378 126.794 120.400 0.027 0.000 2.426 93 K HA 0.613 4.933 4.320 0.001 0.000 0.254 93 K C -0.973 175.762 176.600 0.225 0.000 0.936 93 K CA -0.312 56.040 56.287 0.108 0.000 0.801 93 K CB 1.854 34.359 32.500 0.009 0.000 1.139 93 K HN 0.440 nan 8.250 nan 0.000 0.424 94 I N 3.393 124.067 120.570 0.173 0.000 2.365 94 I HA 0.184 4.354 4.170 0.001 0.000 0.291 94 I C 0.712 176.872 176.117 0.071 0.000 1.004 94 I CA -0.790 60.580 61.300 0.118 0.000 1.311 94 I CB 0.806 38.789 38.000 -0.027 0.000 1.401 94 I HN 0.535 nan 8.210 nan 0.000 0.491 95 H N 6.050 125.088 119.070 -0.054 0.000 2.603 95 H HA 0.063 4.620 4.556 0.001 0.000 0.370 95 H C 0.781 175.849 175.328 -0.433 0.000 1.225 95 H CA 0.320 56.137 56.048 -0.385 0.000 1.410 95 H CB 1.231 30.926 29.762 -0.111 0.000 1.495 95 H HN 0.596 nan 8.280 nan 0.000 0.602 96 K N 1.019 120.897 120.400 -0.870 0.000 2.209 96 K HA -0.151 4.169 4.320 0.001 0.000 0.204 96 K C 0.872 177.353 176.600 -0.197 0.000 1.048 96 K CA 1.882 57.675 56.287 -0.822 0.000 0.940 96 K CB 0.040 31.683 32.500 -1.427 0.000 0.729 96 K HN 0.627 nan 8.250 nan 0.000 0.451 97 D N -1.642 118.866 120.400 0.179 0.000 2.349 97 D HA 0.041 4.681 4.640 0.001 0.000 0.224 97 D C 1.099 177.403 176.300 0.006 0.000 1.029 97 D CA 0.795 54.818 54.000 0.038 0.000 0.879 97 D CB 0.364 41.140 40.800 -0.040 0.000 0.906 97 D HN 0.362 nan 8.370 nan 0.000 0.528 98 G N -0.064 108.745 108.800 0.014 0.000 2.232 98 G HA2 -0.297 3.663 3.960 0.001 0.000 0.226 98 G HA3 -0.297 3.663 3.960 0.001 0.000 0.226 98 G C 0.440 175.353 174.900 0.021 0.000 0.996 98 G CA -0.139 44.963 45.100 0.004 0.000 0.626 98 G HN 0.444 nan 8.290 nan 0.000 0.509 99 R N -0.309 120.239 120.500 0.081 0.000 2.694 99 R HA 0.476 4.817 4.340 0.001 0.000 0.268 99 R C -0.228 176.169 176.300 0.162 0.000 1.061 99 R CA -0.177 55.977 56.100 0.091 0.000 1.133 99 R CB 0.340 30.716 30.300 0.127 0.000 1.020 99 R HN 0.137 nan 8.270 nan 0.000 0.475 100 L N 3.168 124.410 121.223 0.030 0.000 2.282 100 L HA 0.312 4.652 4.340 0.001 0.000 0.288 100 L C -0.816 176.072 176.870 0.030 0.000 1.033 100 L CA 0.223 55.072 54.840 0.015 0.000 0.807 100 L CB 0.807 42.791 42.059 -0.125 0.000 1.209 100 L HN 0.367 nan 8.230 nan 0.000 0.423 101 F N 3.476 123.362 119.950 -0.106 0.000 2.385 101 F HA 0.482 5.009 4.527 0.000 0.000 0.360 101 F C 0.084 175.674 175.800 -0.350 0.000 1.122 101 F CA -0.738 57.129 58.000 -0.221 0.000 1.090 101 F CB 1.423 40.304 39.000 -0.200 0.000 1.150 101 F HN 0.012 nan 8.300 nan 0.000 0.472 102 V N 3.570 123.183 119.914 -0.501 0.000 2.384 102 V HA 0.294 4.414 4.120 0.001 0.000 0.287 102 V C -0.340 175.522 176.094 -0.386 0.000 1.020 102 V CA -0.886 61.080 62.300 -0.557 0.000 0.850 102 V CB 1.243 32.451 31.823 -1.024 0.000 0.987 102 V HN 0.802 nan 8.190 nan 0.000 0.436 103 C N 6.297 125.473 119.300 -0.208 0.000 2.369 103 C HA 0.715 5.175 4.460 0.001 0.000 0.358 103 C C -0.170 174.805 174.990 -0.026 0.000 1.274 103 C CA -0.777 58.146 59.018 -0.158 0.000 1.935 103 C CB -0.697 26.947 27.740 -0.161 0.000 2.431 103 C HN 0.866 nan 8.230 nan 0.000 0.545 104 Y N 0.213 120.434 120.300 -0.131 0.000 2.545 104 Y HA 0.697 5.248 4.550 0.001 0.000 0.348 104 Y C -0.051 175.816 175.900 -0.055 0.000 1.002 104 Y CA -1.601 56.450 58.100 -0.082 0.000 1.039 104 Y CB 0.449 38.882 38.460 -0.044 0.000 1.271 104 Y HN 0.439 nan 8.280 nan 0.000 0.467 105 L N 2.421 123.678 121.223 0.058 0.000 2.529 105 L HA 0.341 4.681 4.340 0.001 0.000 0.223 105 L C 1.587 178.422 176.870 -0.059 0.000 1.113 105 L CA 0.500 55.358 54.840 0.030 0.000 0.861 105 L CB -0.522 41.653 42.059 0.193 0.000 1.012 105 L HN 1.207 nan 8.230 nan 0.000 0.461 106 G N 2.267 111.071 108.800 0.007 0.000 2.622 106 G HA2 -0.445 3.516 3.960 0.001 0.000 0.307 106 G HA3 -0.445 3.516 3.960 0.001 0.000 0.307 106 G C 0.445 175.142 174.900 -0.338 0.000 1.226 106 G CA 0.608 45.684 45.100 -0.040 0.000 0.997 106 G HN 0.537 nan 8.290 nan 0.000 0.551 107 D N 0.346 120.618 120.400 -0.212 0.000 2.319 107 D HA 0.303 4.944 4.640 0.001 0.000 0.230 107 D C 1.219 177.471 176.300 -0.080 0.000 1.094 107 D CA 0.587 54.459 54.000 -0.214 0.000 0.856 107 D CB -0.375 40.405 40.800 -0.034 0.000 0.915 107 D HN 0.795 nan 8.370 nan 0.000 0.517 108 F N -0.674 119.355 119.950 0.131 0.000 2.871 108 F HA -0.290 4.238 4.527 0.001 0.000 0.326 108 F C 1.407 177.279 175.800 0.121 0.000 0.675 108 F CA 0.904 58.998 58.000 0.156 0.000 1.188 108 F CB -1.925 37.171 39.000 0.159 0.000 1.567 108 F HN 0.187 nan 8.300 nan 0.000 0.325 109 K N -1.000 119.527 120.400 0.211 0.000 2.362 109 K HA 0.346 4.667 4.320 0.001 0.000 0.203 109 K C 1.597 178.253 176.600 0.093 0.000 1.198 109 K CA 1.022 57.397 56.287 0.146 0.000 0.908 109 K CB 0.622 33.192 32.500 0.116 0.000 1.236 109 K HN 0.230 nan 8.250 nan 0.000 0.487 110 S N -0.704 115.033 115.700 0.061 0.000 2.506 110 S HA -0.065 4.406 4.470 0.001 0.000 0.255 110 S C 0.864 175.464 174.600 0.001 0.000 0.976 110 S CA -0.018 58.194 58.200 0.021 0.000 1.493 110 S CB -0.032 63.166 63.200 -0.004 0.000 1.241 110 S HN 0.134 nan 8.310 nan 0.000 0.655 111 T N 0.503 115.064 114.554 0.010 0.000 3.332 111 T HA 0.580 4.930 4.350 0.001 0.000 0.246 111 T C 0.773 175.483 174.700 0.017 0.000 0.943 111 T CA 0.233 62.342 62.100 0.015 0.000 0.922 111 T CB -0.180 68.704 68.868 0.027 0.000 1.086 111 T HN 0.572 nan 8.240 nan 0.000 0.590 112 G N -0.756 107.996 108.800 -0.081 0.000 2.531 112 G HA2 0.770 4.731 3.960 0.001 0.000 0.313 112 G HA3 0.770 4.731 3.960 0.001 0.000 0.313 112 G C -0.034 174.493 174.900 -0.623 0.000 1.238 112 G CA -0.411 44.485 45.100 -0.340 0.000 0.994 112 G HN 0.782 nan 8.290 nan 0.000 0.493 113 G N -1.676 106.330 108.800 -1.323 0.000 2.392 113 G HA2 0.445 4.405 3.960 0.001 0.000 0.260 113 G HA3 0.445 4.405 3.960 0.001 0.000 0.260 113 G C -1.809 172.561 174.900 -0.882 0.000 1.226 113 G CA -0.677 43.881 45.100 -0.903 0.000 0.913 113 G HN 0.819 nan 8.290 nan 0.000 0.483 114 I N 0.978 121.379 120.570 -0.282 0.000 2.610 114 I HA 0.489 4.659 4.170 0.001 0.000 0.289 114 I C -0.941 175.244 176.117 0.113 0.000 1.163 114 I CA -0.669 60.576 61.300 -0.093 0.000 1.044 114 I CB 2.043 39.888 38.000 -0.259 0.000 1.251 114 I HN 0.621 nan 8.210 nan 0.000 0.424 115 F N 4.526 124.514 119.950 0.064 0.000 2.575 115 F HA 1.002 5.529 4.527 0.000 0.000 0.330 115 F C -0.381 175.272 175.800 -0.246 0.000 1.056 115 F CA -0.822 57.139 58.000 -0.064 0.000 0.964 115 F CB 1.418 40.430 39.000 0.019 0.000 1.258 115 F HN 0.409 nan 8.300 nan 0.000 0.484 116 A N 1.292 124.028 122.820 -0.139 0.000 2.384 116 A HA 1.028 5.348 4.320 0.001 0.000 0.312 116 A C -0.992 176.554 177.584 -0.064 0.000 1.113 116 A CA -0.294 51.461 52.037 -0.470 0.000 0.779 116 A CB 1.216 19.591 19.000 -1.041 0.000 1.307 116 A HN 1.994 nan 8.150 nan 0.000 0.436 117 A N -0.330 122.421 122.820 -0.115 0.000 2.540 117 A HA 0.783 5.104 4.320 0.001 0.000 0.291 117 A C -0.036 177.462 177.584 -0.143 0.000 1.083 117 A CA 0.149 52.124 52.037 -0.102 0.000 0.650 117 A CB 0.049 19.009 19.000 -0.067 0.000 1.292 117 A HN 2.092 nan 8.150 nan 0.000 0.435 118 T N -1.541 112.897 114.554 -0.194 0.000 2.816 118 T HA 0.411 4.761 4.350 0.001 0.000 0.282 118 T C 0.890 175.494 174.700 -0.160 0.000 0.993 118 T CA 0.490 62.503 62.100 -0.145 0.000 0.994 118 T CB 0.712 69.502 68.868 -0.128 0.000 1.025 118 T HN 0.922 nan 8.240 nan 0.000 0.529 119 E N 0.521 120.689 120.200 -0.053 0.000 2.472 119 E HA -0.122 4.229 4.350 0.001 0.000 0.200 119 E C 0.938 177.655 176.600 0.195 0.000 1.046 119 E CA 0.572 57.025 56.400 0.089 0.000 0.871 119 E CB -0.268 29.570 29.700 0.230 0.000 0.806 119 E HN 0.538 nan 8.360 nan 0.000 0.533 120 N N 0.456 119.140 118.700 -0.026 0.000 2.236 120 N HA 0.066 4.807 4.740 0.001 0.000 0.196 120 N C 0.826 176.126 175.510 -0.350 0.000 1.114 120 N CA 0.793 53.820 53.050 -0.038 0.000 0.859 120 N CB 1.357 39.825 38.487 -0.032 0.000 0.982 120 N HN 0.404 nan 8.380 nan 0.000 0.493 121 G N 1.196 109.429 108.800 -0.945 0.000 2.132 121 G HA2 -0.190 3.770 3.960 0.001 0.000 0.228 121 G HA3 -0.190 3.770 3.960 0.001 0.000 0.228 121 G C -0.503 174.009 174.900 -0.648 0.000 1.000 121 G CA -0.117 44.075 45.100 -1.514 0.000 0.693 121 G HN 0.240 nan 8.290 nan 0.000 0.515 122 D N 0.231 120.381 120.400 -0.416 0.000 2.440 122 D HA 0.440 5.081 4.640 0.001 0.000 0.258 122 D C 0.894 177.058 176.300 -0.226 0.000 1.092 122 D CA -0.380 53.461 54.000 -0.265 0.000 1.016 122 D CB 0.360 41.054 40.800 -0.177 0.000 1.141 122 D HN 0.081 nan 8.370 nan 0.000 0.552 123 N N 0.096 118.690 118.700 -0.176 0.000 2.725 123 N HA -0.190 4.551 4.740 0.001 0.000 0.251 123 N C -0.441 174.978 175.510 -0.151 0.000 1.031 123 N CA 0.369 53.334 53.050 -0.142 0.000 0.720 123 N CB -1.663 36.758 38.487 -0.110 0.000 0.930 123 N HN 0.418 nan 8.380 nan 0.000 0.543 124 L N 0.370 121.471 121.223 -0.204 0.000 2.540 124 L HA -0.047 4.294 4.340 0.001 0.000 0.276 124 L C 1.128 177.923 176.870 -0.126 0.000 1.212 124 L CA 0.653 55.367 54.840 -0.210 0.000 0.893 124 L CB 0.193 41.982 42.059 -0.450 0.000 1.138 124 L HN 0.299 nan 8.230 nan 0.000 0.491 125 Q N 2.013 121.790 119.800 -0.039 0.000 2.345 125 Q HA 0.418 4.758 4.340 0.001 0.000 0.275 125 Q C -1.751 174.275 176.000 0.042 0.000 1.063 125 Q CA -1.056 54.736 55.803 -0.020 0.000 0.819 125 Q CB 2.473 31.186 28.738 -0.043 0.000 1.356 125 Q HN 0.373 nan 8.270 nan 0.000 0.418 126 D N 3.199 123.629 120.400 0.049 0.000 2.339 126 D HA 0.157 4.797 4.640 0.001 0.000 0.241 126 D C 0.709 177.031 176.300 0.038 0.000 1.183 126 D CA -0.160 53.890 54.000 0.084 0.000 0.859 126 D CB 1.274 42.123 40.800 0.083 0.000 1.067 126 D HN 0.494 nan 8.370 nan 0.000 0.484 127 I N 1.697 122.260 120.570 -0.011 0.000 2.429 127 I HA 0.023 4.193 4.170 0.001 0.000 0.247 127 I C 0.951 177.058 176.117 -0.016 0.000 1.099 127 I CA 0.781 62.036 61.300 -0.076 0.000 1.422 127 I CB 0.083 37.951 38.000 -0.219 0.000 1.112 127 I HN 0.276 nan 8.210 nan 0.000 0.430 128 I N 2.312 122.865 120.570 -0.028 0.000 2.439 128 I HA 0.208 4.378 4.170 0.001 0.000 0.283 128 I C 0.180 176.298 176.117 0.001 0.000 1.023 128 I CA -0.710 60.560 61.300 -0.049 0.000 1.100 128 I CB 1.292 39.156 38.000 -0.227 0.000 1.238 128 I HN 0.068 nan 8.210 nan 0.000 0.445 129 E N 4.492 124.717 120.200 0.042 0.000 2.436 129 E HA -0.060 4.291 4.350 0.001 0.000 0.262 129 E C 0.469 177.100 176.600 0.052 0.000 1.063 129 E CA 0.192 56.632 56.400 0.066 0.000 0.944 129 E CB 1.454 31.184 29.700 0.051 0.000 0.950 129 E HN 0.535 nan 8.360 nan 0.000 0.444 130 D N 1.970 122.430 120.400 0.099 0.000 2.290 130 D HA -0.105 4.535 4.640 0.001 0.000 0.224 130 D C 1.887 178.207 176.300 0.033 0.000 0.967 130 D CA 0.679 54.726 54.000 0.079 0.000 0.893 130 D CB -0.377 40.578 40.800 0.259 0.000 1.037 130 D HN 0.308 nan 8.370 nan 0.000 0.477 131 L N 1.190 122.436 121.223 0.037 0.000 2.240 131 L HA -0.001 4.339 4.340 0.001 0.000 0.211 131 L C 2.278 179.143 176.870 -0.009 0.000 1.106 131 L CA 1.242 56.089 54.840 0.012 0.000 0.793 131 L CB -0.420 41.648 42.059 0.015 0.000 0.927 131 L HN 0.112 nan 8.230 nan 0.000 0.446 132 S N -1.750 113.946 115.700 -0.005 0.000 2.593 132 S HA 0.022 4.493 4.470 0.001 0.000 0.217 132 S C 0.817 175.385 174.600 -0.053 0.000 0.966 132 S CA 0.014 58.202 58.200 -0.019 0.000 0.914 132 S CB -0.651 62.549 63.200 -0.000 0.000 0.776 132 S HN 0.465 nan 8.310 nan 0.000 0.523 133 T N -2.936 111.571 114.554 -0.078 0.000 2.907 133 T HA 0.799 5.149 4.350 0.001 0.000 0.292 133 T C 0.532 175.085 174.700 -0.246 0.000 1.043 133 T CA -0.368 61.614 62.100 -0.196 0.000 1.003 133 T CB 1.700 70.502 68.868 -0.109 0.000 1.084 133 T HN 0.090 nan 8.240 nan 0.000 0.483 134 A N 0.617 123.175 122.820 -0.437 0.000 2.251 134 A HA 0.338 4.659 4.320 0.001 0.000 0.209 134 A C 0.231 177.684 177.584 -0.219 0.000 1.187 134 A CA -0.367 51.497 52.037 -0.288 0.000 0.823 134 A CB -0.843 17.997 19.000 -0.267 0.000 0.846 134 A HN 0.816 nan 8.150 nan 0.000 0.486 135 Y N -1.572 118.692 120.300 -0.061 0.000 2.457 135 Y HA 0.287 4.838 4.550 0.001 0.000 0.341 135 Y C 0.459 176.320 175.900 -0.065 0.000 1.240 135 Y CA -0.472 57.597 58.100 -0.051 0.000 1.437 135 Y CB 0.452 38.851 38.460 -0.103 0.000 1.328 135 Y HN 0.084 nan 8.280 nan 0.000 0.588 136 C N 4.605 124.023 119.300 0.196 0.000 2.547 136 C HA 0.438 4.898 4.460 0.001 0.000 0.327 136 C C -0.256 174.828 174.990 0.156 0.000 1.076 136 C CA -1.115 57.978 59.018 0.126 0.000 1.390 136 C CB -1.113 26.765 27.740 0.230 0.000 1.918 136 C HN 0.615 nan 8.230 nan 0.000 0.438 137 I N 3.672 124.221 120.570 -0.035 0.000 2.325 137 I HA 0.218 4.388 4.170 0.001 0.000 0.291 137 I C 1.177 177.258 176.117 -0.060 0.000 1.019 137 I CA 0.116 61.392 61.300 -0.039 0.000 1.302 137 I CB 0.778 38.596 38.000 -0.304 0.000 1.401 137 I HN 0.667 nan 8.210 nan 0.000 0.485 138 N N 3.600 122.294 118.700 -0.010 0.000 2.387 138 N HA 0.002 4.742 4.740 0.001 0.000 0.176 138 N C 0.024 175.487 175.510 -0.078 0.000 1.022 138 N CA 0.899 53.846 53.050 -0.171 0.000 0.883 138 N CB 0.660 38.920 38.487 -0.379 0.000 1.019 138 N HN 0.658 nan 8.380 nan 0.000 0.435 139 D N -0.712 119.702 120.400 0.022 0.000 2.643 139 D HA 0.356 4.997 4.640 0.001 0.000 0.283 139 D C -0.960 175.397 176.300 0.095 0.000 1.242 139 D CA -0.341 53.688 54.000 0.047 0.000 0.863 139 D CB 2.010 42.852 40.800 0.072 0.000 1.382 139 D HN 0.138 nan 8.370 nan 0.000 0.444 140 M N -0.749 118.886 119.600 0.058 0.000 2.773 140 M HA 0.686 5.167 4.480 0.001 0.000 0.270 140 M C -1.934 174.382 176.300 0.027 0.000 1.238 140 M CA -0.932 54.405 55.300 0.061 0.000 0.832 140 M CB 2.432 34.937 32.600 -0.158 0.000 1.672 140 M HN 0.098 nan 8.290 nan 0.000 0.480 141 V N 1.806 121.760 119.914 0.066 0.000 2.752 141 V HA 0.569 4.690 4.120 0.001 0.000 0.302 141 V C -1.826 174.342 176.094 0.123 0.000 1.133 141 V CA -0.384 61.985 62.300 0.115 0.000 0.919 141 V CB 2.113 34.072 31.823 0.228 0.000 1.026 141 V HN 0.783 nan 8.190 nan 0.000 0.429 142 F N 5.186 125.194 119.950 0.097 0.000 2.443 142 F HA 0.457 4.984 4.527 0.001 0.000 0.353 142 F C 0.788 176.566 175.800 -0.036 0.000 1.101 142 F CA -0.117 57.828 58.000 -0.091 0.000 1.226 142 F CB 0.849 39.586 39.000 -0.438 0.000 1.140 142 F HN 0.762 nan 8.300 nan 0.000 0.557 143 D N -0.362 120.131 120.400 0.156 0.000 2.432 143 D HA 0.161 4.801 4.640 0.001 0.000 0.258 143 D C 0.930 177.220 176.300 -0.015 0.000 1.146 143 D CA -0.448 53.656 54.000 0.173 0.000 1.015 143 D CB 0.393 41.349 40.800 0.260 0.000 1.107 143 D HN 0.371 nan 8.370 nan 0.000 0.529 144 S N -0.829 114.942 115.700 0.118 0.000 2.474 144 S HA -0.146 4.325 4.470 0.001 0.000 0.235 144 S C 1.108 175.793 174.600 0.142 0.000 0.997 144 S CA 0.489 58.800 58.200 0.185 0.000 0.949 144 S CB -0.495 62.823 63.200 0.198 0.000 0.766 144 S HN 0.514 nan 8.310 nan 0.000 0.517 145 K N 0.722 121.151 120.400 0.049 0.000 2.444 145 K HA 0.316 4.637 4.320 0.001 0.000 0.193 145 K C 1.323 177.917 176.600 -0.011 0.000 1.024 145 K CA 0.355 56.677 56.287 0.059 0.000 1.077 145 K CB -0.066 32.477 32.500 0.071 0.000 0.833 145 K HN 0.506 nan 8.250 nan 0.000 0.517 146 G N 0.934 109.553 108.800 -0.302 0.000 2.175 146 G HA2 -0.245 3.715 3.960 0.001 0.000 0.244 146 G HA3 -0.245 3.715 3.960 0.001 0.000 0.244 146 G C 0.458 175.336 174.900 -0.036 0.000 0.982 146 G CA -0.164 44.672 45.100 -0.439 0.000 0.641 146 G HN 0.512 nan 8.290 nan 0.000 0.527 147 G N -0.315 108.494 108.800 0.015 0.000 2.543 147 G HA2 0.872 4.833 3.960 0.001 0.000 0.290 147 G HA3 0.872 4.833 3.960 0.001 0.000 0.290 147 G C -0.324 174.617 174.900 0.068 0.000 1.310 147 G CA -0.232 44.858 45.100 -0.017 0.000 1.025 147 G HN 1.500 nan 8.290 nan 0.000 0.502 148 F N -3.036 116.661 119.950 -0.421 0.000 2.678 148 F HA 0.626 5.153 4.527 0.001 0.000 0.308 148 F C -1.982 173.579 175.800 -0.399 0.000 1.118 148 F CA -2.070 55.719 58.000 -0.352 0.000 0.959 148 F CB 1.022 39.673 39.000 -0.581 0.000 1.305 148 F HN 0.427 nan 8.300 nan 0.000 0.443 149 Y N 2.518 122.943 120.300 0.209 0.000 2.361 149 Y HA 0.672 5.222 4.550 0.001 0.000 0.332 149 Y C -0.300 175.751 175.900 0.252 0.000 1.101 149 Y CA -0.990 57.195 58.100 0.141 0.000 1.137 149 Y CB 1.604 40.132 38.460 0.114 0.000 1.207 149 Y HN 0.669 nan 8.280 nan 0.000 0.463 150 F N -0.969 119.117 119.950 0.227 0.000 2.603 150 F HA 0.826 5.354 4.527 0.001 0.000 0.317 150 F C -0.665 175.222 175.800 0.144 0.000 1.066 150 F CA -1.253 56.842 58.000 0.158 0.000 0.941 150 F CB 1.377 40.444 39.000 0.110 0.000 1.291 150 F HN 0.378 nan 8.300 nan 0.000 0.472 151 T N -0.507 114.272 114.554 0.375 0.000 2.795 151 T HA 0.300 4.650 4.350 0.001 0.000 0.282 151 T C -1.022 173.924 174.700 0.409 0.000 0.980 151 T CA -0.628 61.637 62.100 0.275 0.000 1.012 151 T CB 1.255 70.251 68.868 0.214 0.000 0.936 151 T HN 0.680 nan 8.240 nan 0.000 0.457 152 D N 2.200 122.827 120.400 0.378 0.000 2.380 152 D HA 0.170 4.811 4.640 0.001 0.000 0.230 152 D C -0.985 175.529 176.300 0.357 0.000 1.154 152 D CA -1.076 53.179 54.000 0.425 0.000 0.859 152 D CB 0.061 41.162 40.800 0.501 0.000 1.045 152 D HN 0.509 nan 8.370 nan 0.000 0.495 153 F N 5.256 125.310 119.950 0.173 0.000 2.661 153 F HA 0.280 4.807 4.527 0.001 0.000 0.356 153 F C 0.122 176.003 175.800 0.135 0.000 1.244 153 F CA -0.147 57.931 58.000 0.131 0.000 1.290 153 F CB -0.343 38.729 39.000 0.120 0.000 1.677 153 F HN 0.171 nan 8.300 nan 0.000 0.649 154 R N 1.407 121.915 120.500 0.012 0.000 2.774 154 R HA 0.706 5.046 4.340 0.001 0.000 0.272 154 R C 0.166 176.418 176.300 -0.080 0.000 1.000 154 R CA -0.635 55.459 56.100 -0.009 0.000 0.906 154 R CB 1.773 32.121 30.300 0.081 0.000 1.227 154 R HN 0.585 nan 8.270 nan 0.000 0.468 155 G N 0.466 109.228 108.800 -0.064 0.000 2.527 155 G HA2 -0.233 3.728 3.960 0.001 0.000 0.227 155 G HA3 -0.233 3.728 3.960 0.001 0.000 0.227 155 G C -1.305 173.565 174.900 -0.050 0.000 1.291 155 G CA 0.088 45.100 45.100 -0.147 0.000 0.904 155 G HN 0.801 nan 8.290 nan 0.000 0.577 156 Y N -3.833 116.440 120.300 -0.046 0.000 2.788 156 Y HA 0.612 5.162 4.550 0.001 0.000 0.335 156 Y C 1.621 177.515 175.900 -0.010 0.000 1.287 156 Y CA 0.376 58.451 58.100 -0.042 0.000 1.068 156 Y CB 0.178 38.622 38.460 -0.025 0.000 1.340 156 Y HN 1.759 nan 8.280 nan 0.000 0.449 157 S N 0.249 116.122 115.700 0.289 0.000 2.426 157 S HA -0.352 4.119 4.470 0.001 0.000 0.259 157 S C 1.431 176.109 174.600 0.130 0.000 1.096 157 S CA 2.793 61.106 58.200 0.189 0.000 1.219 157 S CB -1.833 61.480 63.200 0.189 0.000 1.124 157 S HN 1.358 nan 8.310 nan 0.000 0.436 158 T N -1.953 112.713 114.554 0.186 0.000 3.206 158 T HA 0.351 4.701 4.350 0.001 0.000 0.253 158 T C 0.167 174.818 174.700 -0.081 0.000 1.042 158 T CA 0.066 62.213 62.100 0.078 0.000 0.931 158 T CB -0.587 68.362 68.868 0.135 0.000 1.029 158 T HN 0.450 nan 8.240 nan 0.000 0.564 159 N N 2.488 120.990 118.700 -0.330 0.000 2.791 159 N HA 0.308 5.049 4.740 0.001 0.000 0.265 159 N C -3.005 172.302 175.510 -0.338 0.000 1.580 159 N CA -2.050 50.702 53.050 -0.497 0.000 0.809 159 N CB 1.361 39.128 38.487 -1.201 0.000 1.178 159 N HN 0.061 nan 8.380 nan 0.000 0.499 160 P HA 0.065 nan 4.420 nan 0.000 0.252 160 P C 0.404 177.661 177.300 -0.071 0.000 1.694 160 P CA 0.057 63.101 63.100 -0.093 0.000 1.163 160 P CB 0.100 31.774 31.700 -0.044 0.000 1.934 161 L N 0.535 121.709 121.223 -0.082 0.000 2.509 161 L HA 0.151 4.491 4.340 0.001 0.000 0.222 161 L C 1.710 178.606 176.870 0.044 0.000 1.123 161 L CA 0.243 55.068 54.840 -0.025 0.000 0.856 161 L CB -0.348 41.688 42.059 -0.038 0.000 0.985 161 L HN 0.270 nan 8.230 nan 0.000 0.456 162 G N -0.528 108.289 108.800 0.028 0.000 2.621 162 G HA2 0.520 4.481 3.960 0.001 0.000 0.271 162 G HA3 0.520 4.481 3.960 0.001 0.000 0.271 162 G C -0.130 174.820 174.900 0.083 0.000 1.236 162 G CA 0.434 45.586 45.100 0.087 0.000 0.958 162 G HN 0.267 nan 8.290 nan 0.000 0.512 163 G N -2.795 106.069 108.800 0.106 0.000 2.321 163 G HA2 0.496 4.456 3.960 0.001 0.000 0.296 163 G HA3 0.496 4.456 3.960 0.001 0.000 0.296 163 G C -2.000 172.846 174.900 -0.090 0.000 1.287 163 G CA -0.215 44.856 45.100 -0.049 0.000 0.846 163 G HN 1.102 nan 8.290 nan 0.000 0.508 164 V N 0.356 120.047 119.914 -0.371 0.000 2.588 164 V HA 0.738 4.858 4.120 0.001 0.000 0.304 164 V C -1.295 174.394 176.094 -0.676 0.000 1.042 164 V CA -0.631 61.467 62.300 -0.336 0.000 0.877 164 V CB 1.358 33.059 31.823 -0.203 0.000 0.996 164 V HN 0.659 nan 8.190 nan 0.000 0.425 165 Y N 2.864 122.799 120.300 -0.608 0.000 2.536 165 Y HA 0.614 5.165 4.550 0.001 0.000 0.347 165 Y C -0.747 174.860 175.900 -0.487 0.000 1.000 165 Y CA -1.053 56.664 58.100 -0.638 0.000 1.051 165 Y CB 1.857 39.669 38.460 -1.079 0.000 1.259 165 Y HN 0.625 nan 8.280 nan 0.000 0.468 166 Y N 1.380 121.505 120.300 -0.292 0.000 2.352 166 Y HA 0.715 5.265 4.550 0.001 0.000 0.339 166 Y C -1.299 174.366 175.900 -0.392 0.000 0.992 166 Y CA -1.317 56.504 58.100 -0.465 0.000 1.100 166 Y CB 1.196 39.366 38.460 -0.484 0.000 1.192 166 Y HN 0.387 nan 8.280 nan 0.000 0.458 167 V N 6.466 125.572 119.914 -1.348 0.000 2.384 167 V HA 0.305 4.426 4.120 0.001 0.000 0.287 167 V C -0.220 175.163 176.094 -1.185 0.000 1.020 167 V CA -0.837 60.817 62.300 -1.076 0.000 0.850 167 V CB 1.221 32.261 31.823 -1.306 0.000 0.987 167 V HN 0.941 nan 8.190 nan 0.000 0.436 168 S N 5.290 120.635 115.700 -0.591 0.000 2.569 168 S HA 0.150 4.621 4.470 0.001 0.000 0.274 168 S C -1.707 172.780 174.600 -0.188 0.000 1.353 168 S CA -0.607 57.412 58.200 -0.302 0.000 1.023 168 S CB 0.446 63.602 63.200 -0.073 0.000 0.876 168 S HN 0.557 nan 8.310 nan 0.000 0.540 169 P HA -0.153 nan 4.420 nan 0.000 0.216 169 P C 0.820 177.798 177.300 -0.537 0.000 1.150 169 P CA 1.638 64.616 63.100 -0.204 0.000 0.843 169 P CB -0.164 31.484 31.700 -0.088 0.000 0.787 170 D N -2.417 117.789 120.400 -0.322 0.000 2.349 170 D HA -0.113 4.527 4.640 0.001 0.000 0.224 170 D C 0.200 176.387 176.300 -0.189 0.000 1.029 170 D CA -0.016 53.797 54.000 -0.312 0.000 0.879 170 D CB -0.978 39.758 40.800 -0.107 0.000 0.906 170 D HN 0.094 nan 8.370 nan 0.000 0.528 171 F N -0.484 119.495 119.950 0.049 0.000 3.034 171 F HA -0.245 4.282 4.527 0.000 0.000 0.286 171 F C 1.187 177.003 175.800 0.027 0.000 0.804 171 F CA -0.030 58.001 58.000 0.052 0.000 1.161 171 F CB -2.395 36.713 39.000 0.179 0.000 1.317 171 F HN 0.187 nan 8.300 nan 0.000 0.453 172 R N -1.237 119.347 120.500 0.141 0.000 2.308 172 R HA 0.230 4.570 4.340 0.001 0.000 0.202 172 R C 0.316 176.655 176.300 0.065 0.000 0.898 172 R CA 0.955 57.112 56.100 0.096 0.000 1.046 172 R CB 0.592 30.930 30.300 0.063 0.000 1.026 172 R HN 0.183 nan 8.270 nan 0.000 0.512 173 T N 0.873 115.450 114.554 0.038 0.000 2.848 173 T HA 0.395 4.745 4.350 0.001 0.000 0.285 173 T C -0.802 173.896 174.700 -0.004 0.000 0.995 173 T CA -0.465 61.652 62.100 0.028 0.000 0.970 173 T CB 2.878 71.763 68.868 0.029 0.000 0.976 173 T HN -0.265 nan 8.240 nan 0.000 0.441 174 V N 3.392 123.330 119.914 0.041 0.000 2.409 174 V HA 0.563 4.683 4.120 0.001 0.000 0.291 174 V C -0.020 176.139 176.094 0.107 0.000 1.020 174 V CA -0.662 61.668 62.300 0.050 0.000 0.848 174 V CB 1.752 33.651 31.823 0.128 0.000 0.990 174 V HN 0.998 nan 8.190 nan 0.000 0.430 175 T N 7.172 121.786 114.554 0.100 0.000 2.792 175 T HA 0.459 4.809 4.350 0.001 0.000 0.280 175 T C -2.773 171.981 174.700 0.091 0.000 0.990 175 T CA -1.428 60.740 62.100 0.113 0.000 0.960 175 T CB 2.000 70.927 68.868 0.098 0.000 0.939 175 T HN 0.360 nan 8.240 nan 0.000 0.439 176 P HA 0.236 nan 4.420 nan 0.000 0.271 176 P C 0.324 177.487 177.300 -0.228 0.000 1.220 176 P CA -0.350 62.617 63.100 -0.222 0.000 0.768 176 P CB 0.586 32.213 31.700 -0.121 0.000 0.848 177 I N 3.051 123.421 120.570 -0.333 0.000 2.681 177 I HA 0.253 4.423 4.170 0.001 0.000 0.247 177 I C 1.102 177.086 176.117 -0.222 0.000 1.091 177 I CA 0.798 61.983 61.300 -0.193 0.000 1.442 177 I CB -0.212 37.727 38.000 -0.102 0.000 1.219 177 I HN 0.308 nan 8.210 nan 0.000 0.451 178 I N 0.158 120.547 120.570 -0.301 0.000 2.692 178 I HA 0.247 4.417 4.170 0.001 0.000 0.293 178 I C -1.091 174.855 176.117 -0.286 0.000 1.200 178 I CA -0.357 60.797 61.300 -0.243 0.000 1.036 178 I CB 2.273 40.151 38.000 -0.204 0.000 1.258 178 I HN 0.127 nan 8.210 nan 0.000 0.421 179 Q N 4.149 123.829 119.800 -0.199 0.000 2.962 179 Q HA 0.517 4.857 4.340 0.001 0.000 0.282 179 Q C -0.502 175.444 176.000 -0.090 0.000 1.058 179 Q CA -0.968 54.746 55.803 -0.148 0.000 0.854 179 Q CB 1.091 29.769 28.738 -0.101 0.000 1.441 179 Q HN 0.654 nan 8.270 nan 0.000 0.497 180 N N 0.257 118.928 118.700 -0.048 0.000 2.746 180 N HA -0.169 4.572 4.740 0.001 0.000 0.250 180 N C -1.440 174.047 175.510 -0.037 0.000 1.055 180 N CA 0.844 53.875 53.050 -0.032 0.000 0.699 180 N CB -1.149 37.326 38.487 -0.020 0.000 0.919 180 N HN 0.435 nan 8.380 nan 0.000 0.548 181 I N 0.370 120.908 120.570 -0.054 0.000 2.433 181 I HA 0.126 4.297 4.170 0.001 0.000 0.292 181 I C 0.412 176.511 176.117 -0.032 0.000 1.001 181 I CA -0.608 60.654 61.300 -0.063 0.000 1.119 181 I CB 1.775 39.682 38.000 -0.156 0.000 1.289 181 I HN -0.086 nan 8.210 nan 0.000 0.438 182 S N 5.190 120.888 115.700 -0.004 0.000 3.517 182 S HA 0.190 4.661 4.470 0.001 0.000 0.284 182 S C -0.117 174.460 174.600 -0.039 0.000 1.260 182 S CA -0.329 57.859 58.200 -0.020 0.000 0.975 182 S CB -0.462 62.751 63.200 0.020 0.000 1.540 182 S HN 0.502 nan 8.310 nan 0.000 0.506 183 V N 0.462 120.326 119.914 -0.082 0.000 4.700 183 V HA -0.206 3.915 4.120 0.001 0.000 0.388 183 V C 0.609 176.691 176.094 -0.020 0.000 0.654 183 V CA 0.206 62.402 62.300 -0.173 0.000 1.587 183 V CB -2.451 29.158 31.823 -0.357 0.000 1.932 183 V HN 0.891 nan 8.190 nan 0.000 0.480 184 A N 3.010 125.876 122.820 0.075 0.000 2.450 184 A HA 0.665 4.985 4.320 0.001 0.000 0.255 184 A C 0.867 178.631 177.584 0.300 0.000 1.096 184 A CA 0.838 52.953 52.037 0.130 0.000 0.778 184 A CB 0.654 19.709 19.000 0.092 0.000 1.031 184 A HN 0.838 nan 8.150 nan 0.000 0.494 185 N N 1.839 120.686 118.700 0.245 0.000 3.251 185 N HA 0.150 4.891 4.740 0.001 0.000 0.227 185 N C 0.875 176.453 175.510 0.113 0.000 1.084 185 N CA 0.942 54.145 53.050 0.254 0.000 1.167 185 N CB -0.032 38.608 38.487 0.255 0.000 1.548 185 N HN 0.726 nan 8.380 nan 0.000 0.592 186 G N 1.047 109.894 108.800 0.078 0.000 2.476 186 G HA2 0.535 4.495 3.960 0.001 0.000 0.269 186 G HA3 0.535 4.495 3.960 0.001 0.000 0.269 186 G C -0.723 174.233 174.900 0.092 0.000 1.195 186 G CA -0.196 44.932 45.100 0.047 0.000 0.843 186 G HN 0.391 nan 8.290 nan 0.000 0.545 187 I N 0.148 120.779 120.570 0.102 0.000 2.787 187 I HA 0.642 4.813 4.170 0.001 0.000 0.294 187 I C -0.877 175.336 176.117 0.161 0.000 1.365 187 I CA -0.712 60.667 61.300 0.132 0.000 1.029 187 I CB 2.020 40.095 38.000 0.125 0.000 1.313 187 I HN 0.844 nan 8.210 nan 0.000 0.431 188 A N 7.068 130.006 122.820 0.198 0.000 2.589 188 A HA 0.732 5.053 4.320 0.001 0.000 0.296 188 A C -2.155 175.571 177.584 0.237 0.000 1.062 188 A CA -0.492 51.686 52.037 0.236 0.000 0.686 188 A CB 1.624 20.777 19.000 0.254 0.000 1.282 188 A HN 0.626 nan 8.150 nan 0.000 0.404 189 L N 1.870 123.207 121.223 0.189 0.000 2.334 189 L HA 0.535 4.875 4.340 0.001 0.000 0.275 189 L C 1.108 178.057 176.870 0.131 0.000 1.036 189 L CA -0.610 54.291 54.840 0.102 0.000 0.807 189 L CB 2.099 44.215 42.059 0.095 0.000 1.231 189 L HN 0.980 nan 8.230 nan 0.000 0.438 190 S N -0.803 114.949 115.700 0.086 0.000 2.596 190 S HA 0.019 4.490 4.470 0.001 0.000 0.260 190 S C 1.287 175.855 174.600 -0.053 0.000 1.336 190 S CA -0.041 58.210 58.200 0.085 0.000 0.993 190 S CB 0.913 64.155 63.200 0.070 0.000 0.923 190 S HN 0.813 nan 8.310 nan 0.000 0.567 191 T N -1.703 112.777 114.554 -0.123 0.000 2.833 191 T HA -0.162 4.188 4.350 0.001 0.000 0.269 191 T C 0.941 175.651 174.700 0.017 0.000 1.054 191 T CA 1.391 63.386 62.100 -0.174 0.000 1.135 191 T CB -0.845 67.976 68.868 -0.079 0.000 0.869 191 T HN 0.817 nan 8.240 nan 0.000 0.466 192 D N 1.001 121.412 120.400 0.020 0.000 2.349 192 D HA 0.046 4.687 4.640 0.001 0.000 0.214 192 D C 0.618 176.935 176.300 0.029 0.000 1.063 192 D CA -0.063 53.958 54.000 0.035 0.000 0.847 192 D CB -0.692 40.120 40.800 0.020 0.000 0.933 192 D HN 0.634 nan 8.370 nan 0.000 0.513 193 E N -0.452 119.764 120.200 0.026 0.000 2.883 193 E HA -0.284 4.066 4.350 0.001 0.000 0.271 193 E C 0.518 177.094 176.600 -0.039 0.000 1.049 193 E CA 0.809 57.220 56.400 0.018 0.000 0.817 193 E CB -1.170 28.576 29.700 0.076 0.000 1.407 193 E HN 0.473 nan 8.360 nan 0.000 0.434 194 K N -0.003 120.359 120.400 -0.063 0.000 2.367 194 K HA 0.178 4.498 4.320 0.001 0.000 0.194 194 K C 0.225 176.724 176.600 -0.168 0.000 1.027 194 K CA 0.318 56.547 56.287 -0.097 0.000 1.075 194 K CB 1.174 33.632 32.500 -0.070 0.000 0.845 194 K HN -0.102 nan 8.250 nan 0.000 0.529 195 V N 1.978 121.767 119.914 -0.208 0.000 2.588 195 V HA 0.297 4.418 4.120 0.001 0.000 0.304 195 V C -1.326 174.512 176.094 -0.427 0.000 1.042 195 V CA -1.020 61.060 62.300 -0.367 0.000 0.877 195 V CB 1.976 33.527 31.823 -0.454 0.000 0.996 195 V HN 0.004 nan 8.190 nan 0.000 0.425 196 L N 5.075 125.998 121.223 -0.499 0.000 2.325 196 L HA 0.668 5.008 4.340 0.001 0.000 0.281 196 L C -1.281 175.352 176.870 -0.395 0.000 1.004 196 L CA -0.170 54.424 54.840 -0.410 0.000 0.823 196 L CB 1.345 43.130 42.059 -0.456 0.000 1.236 196 L HN 0.640 nan 8.230 nan 0.000 0.415 197 W N 5.002 126.248 121.300 -0.090 0.000 2.469 197 W HA 0.725 5.385 4.660 0.001 0.000 0.320 197 W C -0.717 175.786 176.519 -0.027 0.000 1.086 197 W CA -0.643 56.672 57.345 -0.050 0.000 1.211 197 W CB 1.650 31.090 29.460 -0.034 0.000 1.298 197 W HN 0.214 nan 8.180 nan 0.000 0.525 198 V N 2.308 122.364 119.914 0.235 0.000 2.760 198 V HA 0.508 4.629 4.120 0.001 0.000 0.309 198 V C -0.131 176.093 176.094 0.217 0.000 1.077 198 V CA -1.089 61.303 62.300 0.152 0.000 0.910 198 V CB 1.948 33.779 31.823 0.015 0.000 1.008 198 V HN 0.542 nan 8.190 nan 0.000 0.424 199 T N 0.281 114.940 114.554 0.175 0.000 2.829 199 T HA 0.630 4.981 4.350 0.001 0.000 0.282 199 T C -0.489 174.315 174.700 0.174 0.000 0.990 199 T CA -0.609 61.609 62.100 0.196 0.000 1.028 199 T CB 1.842 70.765 68.868 0.091 0.000 0.951 199 T HN 0.782 nan 8.240 nan 0.000 0.460 200 E N 2.556 122.890 120.200 0.225 0.000 2.121 200 E HA 0.258 4.609 4.350 0.001 0.000 0.255 200 E C 0.561 177.236 176.600 0.124 0.000 0.906 200 E CA -0.574 55.929 56.400 0.171 0.000 0.745 200 E CB 0.512 30.368 29.700 0.259 0.000 1.155 200 E HN 0.774 nan 8.360 nan 0.000 0.424 201 T N 1.708 116.312 114.554 0.082 0.000 2.652 201 T HA -0.197 4.154 4.350 0.001 0.000 0.267 201 T C 1.752 176.488 174.700 0.060 0.000 1.039 201 T CA 2.062 64.196 62.100 0.056 0.000 1.153 201 T CB -0.275 68.634 68.868 0.069 0.000 0.863 201 T HN 0.642 nan 8.240 nan 0.000 0.428 202 T N -0.670 113.912 114.554 0.047 0.000 3.148 202 T HA 0.477 4.828 4.350 0.001 0.000 0.253 202 T C 1.421 176.186 174.700 0.108 0.000 1.134 202 T CA 0.509 62.653 62.100 0.074 0.000 1.051 202 T CB -0.102 68.805 68.868 0.065 0.000 0.959 202 T HN 0.333 nan 8.240 nan 0.000 0.525 203 A N 0.917 123.808 122.820 0.118 0.000 2.508 203 A HA 0.413 4.733 4.320 0.001 0.000 0.250 203 A C 0.722 178.410 177.584 0.172 0.000 1.208 203 A CA -0.385 51.736 52.037 0.140 0.000 0.960 203 A CB -0.024 19.055 19.000 0.132 0.000 1.099 203 A HN 0.338 nan 8.150 nan 0.000 0.542 204 N N 0.512 119.322 118.700 0.183 0.000 2.714 204 N HA -0.133 4.607 4.740 0.001 0.000 0.253 204 N C -0.624 175.093 175.510 0.344 0.000 1.024 204 N CA 1.008 54.223 53.050 0.275 0.000 0.726 204 N CB -0.816 37.835 38.487 0.274 0.000 0.908 204 N HN 0.710 nan 8.380 nan 0.000 0.542 205 R N -0.183 120.485 120.500 0.280 0.000 2.795 205 R HA 0.588 4.928 4.340 0.001 0.000 0.275 205 R C -0.584 175.833 176.300 0.195 0.000 0.981 205 R CA -0.993 55.122 56.100 0.025 0.000 0.917 205 R CB 1.683 31.810 30.300 -0.289 0.000 1.202 205 R HN 0.067 nan 8.270 nan 0.000 0.469 206 L N 2.029 123.211 121.223 -0.067 0.000 2.322 206 L HA 0.397 4.737 4.340 0.001 0.000 0.281 206 L C -0.870 175.910 176.870 -0.151 0.000 1.014 206 L CA -0.218 54.647 54.840 0.041 0.000 0.815 206 L CB 1.126 43.065 42.059 -0.201 0.000 1.247 206 L HN 0.527 nan 8.230 nan 0.000 0.421 207 H N 4.712 123.798 119.070 0.026 0.000 2.457 207 H HA 0.452 5.008 4.556 0.001 0.000 0.335 207 H C -0.808 174.496 175.328 -0.039 0.000 1.115 207 H CA -0.676 55.354 56.048 -0.031 0.000 1.219 207 H CB 2.043 31.781 29.762 -0.040 0.000 1.471 207 H HN 0.520 nan 8.280 nan 0.000 0.491 208 R N 3.794 124.253 120.500 -0.068 0.000 2.439 208 R HA 0.420 4.761 4.340 0.001 0.000 0.310 208 R C -1.340 174.783 176.300 -0.296 0.000 0.955 208 R CA -0.599 55.287 56.100 -0.356 0.000 0.853 208 R CB 0.632 30.667 30.300 -0.441 0.000 1.171 208 R HN 0.547 nan 8.270 nan 0.000 0.449 209 I N 3.939 124.291 120.570 -0.363 0.000 2.411 209 I HA 0.366 4.537 4.170 0.001 0.000 0.284 209 I C -0.057 175.880 176.117 -0.300 0.000 1.012 209 I CA -0.822 60.318 61.300 -0.267 0.000 1.119 209 I CB 1.994 39.861 38.000 -0.222 0.000 1.261 209 I HN 0.641 nan 8.210 nan 0.000 0.448 210 A N 7.998 130.678 122.820 -0.232 0.000 2.362 210 A HA 0.732 5.052 4.320 0.001 0.000 0.276 210 A C -0.414 177.067 177.584 -0.172 0.000 1.153 210 A CA -0.181 51.734 52.037 -0.203 0.000 0.813 210 A CB 0.290 19.200 19.000 -0.150 0.000 1.081 210 A HN 0.710 nan 8.150 nan 0.000 0.507 211 L N 2.126 123.247 121.223 -0.170 0.000 2.334 211 L HA 0.427 4.767 4.340 0.001 0.000 0.272 211 L C 0.510 177.312 176.870 -0.113 0.000 1.020 211 L CA -0.920 53.833 54.840 -0.146 0.000 0.812 211 L CB 1.199 43.163 42.059 -0.159 0.000 1.264 211 L HN 0.652 nan 8.230 nan 0.000 0.439 212 E N 0.671 120.809 120.200 -0.103 0.000 2.405 212 E HA 0.004 4.354 4.350 0.001 0.000 0.253 212 E C 0.036 176.590 176.600 -0.076 0.000 1.257 212 E CA -0.083 56.266 56.400 -0.084 0.000 0.960 212 E CB 0.616 30.267 29.700 -0.082 0.000 1.077 212 E HN 0.539 nan 8.360 nan 0.000 0.512 213 D N 0.369 120.733 120.400 -0.061 0.000 2.263 213 D HA -0.162 4.479 4.640 0.001 0.000 0.208 213 D C 1.047 177.311 176.300 -0.059 0.000 0.971 213 D CA 1.177 55.147 54.000 -0.050 0.000 0.867 213 D CB -0.019 40.760 40.800 -0.036 0.000 0.929 213 D HN 0.396 nan 8.370 nan 0.000 0.492 214 D N -0.742 119.615 120.400 -0.071 0.000 2.371 214 D HA -0.003 4.637 4.640 0.001 0.000 0.221 214 D C 1.782 177.996 176.300 -0.142 0.000 0.986 214 D CA 0.946 54.894 54.000 -0.086 0.000 0.899 214 D CB -0.531 40.223 40.800 -0.077 0.000 0.902 214 D HN 0.219 nan 8.370 nan 0.000 0.530 215 G N -0.132 108.585 108.800 -0.139 0.000 2.220 215 G HA2 -0.345 3.615 3.960 0.001 0.000 0.269 215 G HA3 -0.345 3.615 3.960 0.001 0.000 0.269 215 G C 1.022 175.789 174.900 -0.221 0.000 0.977 215 G CA 1.242 46.235 45.100 -0.179 0.000 0.634 215 G HN 0.998 nan 8.290 nan 0.000 0.539 216 V N -3.524 116.272 119.914 -0.197 0.000 3.502 216 V HA 0.495 4.616 4.120 0.001 0.000 0.288 216 V C 0.749 176.784 176.094 -0.099 0.000 1.461 216 V CA 0.939 63.150 62.300 -0.149 0.000 1.029 216 V CB 0.624 32.363 31.823 -0.139 0.000 0.843 216 V HN 0.266 nan 8.190 nan 0.000 0.438 217 T N 2.814 117.306 114.554 -0.102 0.000 2.794 217 T HA 0.665 5.015 4.350 0.001 0.000 0.280 217 T C -0.124 174.510 174.700 -0.110 0.000 0.987 217 T CA -0.094 61.947 62.100 -0.097 0.000 0.993 217 T CB 1.897 70.712 68.868 -0.089 0.000 0.939 217 T HN 0.212 nan 8.240 nan 0.000 0.449 218 I N 3.251 123.752 120.570 -0.116 0.000 2.441 218 I HA 0.139 4.309 4.170 0.001 0.000 0.287 218 I C 1.110 177.146 176.117 -0.135 0.000 1.049 218 I CA -0.573 60.651 61.300 -0.127 0.000 1.381 218 I CB 0.736 38.661 38.000 -0.124 0.000 1.409 218 I HN 0.514 nan 8.210 nan 0.000 0.523 219 Q N 6.523 126.244 119.800 -0.131 0.000 2.524 219 Q HA 0.129 4.469 4.340 0.001 0.000 0.246 219 Q C -2.185 173.703 176.000 -0.188 0.000 1.063 219 Q CA -1.431 54.291 55.803 -0.134 0.000 0.945 219 Q CB -0.089 28.588 28.738 -0.103 0.000 1.292 219 Q HN 0.350 nan 8.270 nan 0.000 0.518 220 P HA -0.088 nan 4.420 nan 0.000 0.263 220 P C -1.042 175.984 177.300 -0.457 0.000 1.195 220 P CA 0.394 63.159 63.100 -0.557 0.000 0.762 220 P CB 0.080 31.437 31.700 -0.571 0.000 0.799 221 F N 1.270 121.194 119.950 -0.043 0.000 3.100 221 F HA -0.202 4.326 4.527 0.001 0.000 0.283 221 F C 1.559 177.326 175.800 -0.055 0.000 0.900 221 F CA 1.019 58.994 58.000 -0.042 0.000 1.010 221 F CB -2.592 36.387 39.000 -0.034 0.000 1.029 221 F HN 0.472 nan 8.300 nan 0.000 0.637 222 G N -0.566 108.230 108.800 -0.008 0.000 2.777 222 G HA2 0.362 4.323 3.960 0.001 0.000 0.211 222 G HA3 0.362 4.323 3.960 0.001 0.000 0.211 222 G C 0.639 175.500 174.900 -0.066 0.000 1.149 222 G CA 0.452 45.525 45.100 -0.045 0.000 0.785 222 G HN 0.792 nan 8.290 nan 0.000 0.536 223 A N 1.053 123.848 122.820 -0.042 0.000 2.253 223 A HA 0.681 5.001 4.320 0.001 0.000 0.316 223 A C 0.369 177.945 177.584 -0.013 0.000 1.327 223 A CA 0.013 52.025 52.037 -0.041 0.000 0.917 223 A CB 0.394 19.377 19.000 -0.028 0.000 1.162 223 A HN 0.397 nan 8.150 nan 0.000 0.535 224 T N -0.871 113.655 114.554 -0.047 0.000 2.858 224 T HA 0.719 5.069 4.350 0.001 0.000 0.285 224 T C -0.564 174.054 174.700 -0.138 0.000 1.052 224 T CA -0.719 61.342 62.100 -0.064 0.000 1.009 224 T CB 1.137 69.968 68.868 -0.061 0.000 1.241 224 T HN 0.307 nan 8.240 nan 0.000 0.542 225 I N 2.870 123.333 120.570 -0.179 0.000 2.502 225 I HA 0.301 4.471 4.170 0.001 0.000 0.276 225 I C -1.595 174.387 176.117 -0.225 0.000 1.057 225 I CA -2.581 58.526 61.300 -0.322 0.000 1.163 225 I CB 0.839 38.578 38.000 -0.434 0.000 1.288 225 I HN 0.618 nan 8.210 nan 0.000 0.479 226 P HA -0.040 nan 4.420 nan 0.000 0.236 226 P C -0.307 176.929 177.300 -0.105 0.000 1.177 226 P CA 0.774 63.789 63.100 -0.142 0.000 0.773 226 P CB 0.591 32.225 31.700 -0.109 0.000 0.878 227 Y N -0.808 119.259 120.300 -0.388 0.000 2.482 227 Y HA 0.407 4.957 4.550 0.001 0.000 0.334 227 Y C -1.466 174.122 175.900 -0.520 0.000 1.091 227 Y CA -1.316 56.541 58.100 -0.406 0.000 1.027 227 Y CB 1.128 39.248 38.460 -0.568 0.000 1.306 227 Y HN -0.308 nan 8.280 nan 0.000 0.446 228 Y N 5.844 125.691 120.300 -0.755 0.000 2.342 228 Y HA 0.434 4.985 4.550 0.001 0.000 0.338 228 Y C -0.457 175.076 175.900 -0.611 0.000 0.965 228 Y CA -0.644 57.168 58.100 -0.480 0.000 1.159 228 Y CB 0.521 38.799 38.460 -0.304 0.000 1.157 228 Y HN 0.463 nan 8.280 nan 0.000 0.486 229 F N 0.924 120.870 119.950 -0.007 0.000 2.408 229 F HA 0.405 4.932 4.527 0.001 0.000 0.303 229 F C 0.971 176.824 175.800 0.088 0.000 1.268 229 F CA 0.151 58.234 58.000 0.138 0.000 1.218 229 F CB 0.651 39.781 39.000 0.217 0.000 1.283 229 F HN 0.240 nan 8.300 nan 0.000 0.545 230 T N -0.711 114.052 114.554 0.349 0.000 2.868 230 T HA 0.599 4.950 4.350 0.001 0.000 0.306 230 T C -0.724 174.093 174.700 0.196 0.000 1.224 230 T CA 0.083 62.307 62.100 0.208 0.000 1.012 230 T CB 1.140 70.089 68.868 0.135 0.000 1.221 230 T HN 1.297 nan 8.240 nan 0.000 0.499 231 G N 2.000 110.892 108.800 0.153 0.000 2.690 231 G HA2 0.031 3.991 3.960 0.001 0.000 0.686 231 G HA3 0.031 3.991 3.960 0.001 0.000 0.686 231 G C -1.130 173.869 174.900 0.165 0.000 1.277 231 G CA -0.289 44.897 45.100 0.143 0.000 0.799 231 G HN 1.179 nan 8.290 nan 0.000 0.613 232 H N 0.559 119.661 119.070 0.053 0.000 2.502 232 H HA 0.602 5.158 4.556 0.001 0.000 0.327 232 H C 1.449 176.797 175.328 0.033 0.000 1.099 232 H CA 0.368 56.445 56.048 0.049 0.000 1.323 232 H CB 1.014 30.795 29.762 0.030 0.000 1.450 232 H HN 0.561 nan 8.280 nan 0.000 0.502 233 E N 2.735 122.704 120.200 -0.385 0.000 2.127 233 E HA 0.243 4.594 4.350 0.001 0.000 0.191 233 E C 0.466 177.038 176.600 -0.047 0.000 0.964 233 E CA 0.472 56.599 56.400 -0.456 0.000 0.832 233 E CB 0.622 30.076 29.700 -0.409 0.000 0.790 233 E HN 0.776 nan 8.360 nan 0.000 0.465 234 G N 1.224 110.019 108.800 -0.008 0.000 2.313 234 G HA2 0.111 4.072 3.960 0.001 0.000 0.296 234 G HA3 0.111 4.072 3.960 0.001 0.000 0.296 234 G C -3.083 171.754 174.900 -0.106 0.000 1.356 234 G CA -1.045 44.046 45.100 -0.016 0.000 0.833 234 G HN -0.217 nan 8.290 nan 0.000 0.552 235 P HA 0.228 nan 4.420 nan 0.000 0.271 235 P C -0.830 176.383 177.300 -0.146 0.000 1.218 235 P CA 0.425 63.259 63.100 -0.445 0.000 0.780 235 P CB 2.093 33.238 31.700 -0.924 0.000 0.901 236 D N 0.680 121.022 120.400 -0.096 0.000 2.730 236 D HA 0.189 4.830 4.640 0.001 0.000 0.202 236 D C 0.022 176.277 176.300 -0.076 0.000 1.283 236 D CA -0.298 53.677 54.000 -0.042 0.000 1.159 236 D CB 0.506 41.306 40.800 0.001 0.000 1.167 236 D HN 0.244 nan 8.370 nan 0.000 0.557 237 S N -0.763 114.850 115.700 -0.145 0.000 2.584 237 S HA 0.411 4.882 4.470 0.001 0.000 0.270 237 S C 0.362 174.826 174.600 -0.227 0.000 1.346 237 S CA -0.425 57.596 58.200 -0.299 0.000 1.018 237 S CB 0.438 63.141 63.200 -0.828 0.000 0.899 237 S HN 0.581 nan 8.310 nan 0.000 0.542 238 C N -0.089 119.106 119.300 -0.175 0.000 3.241 238 C HA 0.961 5.421 4.460 0.001 0.000 0.312 238 C C -0.346 174.690 174.990 0.076 0.000 1.350 238 C CA -1.249 57.763 59.018 -0.010 0.000 1.415 238 C CB 0.264 28.032 27.740 0.047 0.000 1.770 238 C HN 1.199 nan 8.230 nan 0.000 0.466 239 C N 1.092 120.502 119.300 0.183 0.000 3.318 239 C HA 0.903 5.363 4.460 0.001 0.000 0.322 239 C C -0.524 174.674 174.990 0.347 0.000 1.398 239 C CA -0.639 58.539 59.018 0.266 0.000 1.339 239 C CB 0.558 28.473 27.740 0.292 0.000 1.668 239 C HN 1.425 nan 8.230 nan 0.000 0.462 240 I N -0.085 120.695 120.570 0.350 0.000 3.133 240 I HA 0.945 5.115 4.170 0.001 0.000 0.311 240 I C -0.852 175.487 176.117 0.369 0.000 1.072 240 I CA -0.404 61.106 61.300 0.351 0.000 1.015 240 I CB 1.933 40.039 38.000 0.177 0.000 1.233 240 I HN 0.896 nan 8.210 nan 0.000 0.473 241 D N 0.216 120.792 120.400 0.294 0.000 2.497 241 D HA 0.274 4.914 4.640 0.001 0.000 0.243 241 D C 0.682 177.004 176.300 0.037 0.000 1.039 241 D CA -0.315 53.677 54.000 -0.013 0.000 1.052 241 D CB 1.347 42.120 40.800 -0.046 0.000 1.344 241 D HN 0.624 nan 8.370 nan 0.000 0.553 242 S N -0.955 114.726 115.700 -0.031 0.000 2.465 242 S HA -0.172 4.299 4.470 0.001 0.000 0.241 242 S C 0.668 175.306 174.600 0.064 0.000 1.000 242 S CA 0.858 59.089 58.200 0.051 0.000 0.964 242 S CB -0.384 62.824 63.200 0.014 0.000 0.763 242 S HN 0.473 nan 8.310 nan 0.000 0.512 243 D N 1.192 121.643 120.400 0.085 0.000 2.328 243 D HA 0.138 4.779 4.640 0.001 0.000 0.221 243 D C -0.015 176.336 176.300 0.085 0.000 1.072 243 D CA 0.200 54.260 54.000 0.099 0.000 0.850 243 D CB -0.167 40.740 40.800 0.179 0.000 0.922 243 D HN 0.248 nan 8.370 nan 0.000 0.516 244 D N 0.429 120.879 120.400 0.083 0.000 3.068 244 D HA -0.146 4.495 4.640 0.001 0.000 0.218 244 D C -0.401 175.940 176.300 0.069 0.000 1.145 244 D CA 0.448 54.501 54.000 0.088 0.000 0.896 244 D CB -1.063 39.799 40.800 0.103 0.000 1.105 244 D HN 0.288 nan 8.370 nan 0.000 0.423 245 N N 0.649 119.392 118.700 0.071 0.000 2.529 245 N HA 0.348 5.089 4.740 0.001 0.000 0.278 245 N C 0.086 175.557 175.510 -0.065 0.000 1.146 245 N CA -0.244 52.774 53.050 -0.053 0.000 0.980 245 N CB 1.322 39.756 38.487 -0.088 0.000 1.124 245 N HN 0.185 nan 8.380 nan 0.000 0.458 246 L N 2.786 123.846 121.223 -0.273 0.000 2.295 246 L HA 0.391 4.731 4.340 0.001 0.000 0.285 246 L C -1.371 175.408 176.870 -0.153 0.000 1.035 246 L CA -0.512 54.185 54.840 -0.239 0.000 0.806 246 L CB 0.402 42.051 42.059 -0.684 0.000 1.214 246 L HN 0.388 nan 8.230 nan 0.000 0.426 247 Y N 4.322 124.661 120.300 0.065 0.000 2.328 247 Y HA 0.595 5.146 4.550 0.001 0.000 0.337 247 Y C -0.330 175.614 175.900 0.073 0.000 0.966 247 Y CA -0.837 57.315 58.100 0.086 0.000 1.136 247 Y CB 1.788 40.291 38.460 0.071 0.000 1.170 247 Y HN 0.248 nan 8.280 nan 0.000 0.470 248 V N 3.764 123.807 119.914 0.215 0.000 2.378 248 V HA 0.617 4.737 4.120 0.001 0.000 0.288 248 V C 0.036 176.182 176.094 0.087 0.000 1.016 248 V CA -1.073 61.320 62.300 0.155 0.000 0.840 248 V CB 1.249 33.232 31.823 0.268 0.000 0.994 248 V HN 0.893 nan 8.190 nan 0.000 0.431 249 A N 7.050 129.887 122.820 0.028 0.000 2.401 249 A HA 0.697 5.018 4.320 0.001 0.000 0.259 249 A C -0.015 177.566 177.584 -0.005 0.000 1.103 249 A CA -0.236 51.814 52.037 0.022 0.000 0.789 249 A CB 0.207 19.222 19.000 0.025 0.000 1.035 249 A HN 0.687 nan 8.150 nan 0.000 0.491 250 M N 3.227 122.830 119.600 0.005 0.000 2.055 250 M HA 0.152 4.633 4.480 0.001 0.000 0.346 250 M C -0.809 175.507 176.300 0.027 0.000 1.074 250 M CA -0.600 54.689 55.300 -0.018 0.000 1.009 250 M CB 0.222 32.817 32.600 -0.009 0.000 1.423 250 M HN 0.686 nan 8.290 nan 0.000 0.410 251 Y N 2.303 122.559 120.300 -0.074 0.000 2.632 251 Y HA 0.334 4.884 4.550 0.001 0.000 0.329 251 Y C 1.365 177.218 175.900 -0.078 0.000 1.174 251 Y CA 1.964 60.031 58.100 -0.056 0.000 1.469 251 Y CB 0.469 38.903 38.460 -0.043 0.000 1.242 251 Y HN 0.999 nan 8.280 nan 0.000 0.540 252 G N 4.252 112.694 108.800 -0.597 0.000 2.179 252 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 252 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 252 G C 0.687 175.477 174.900 -0.183 0.000 0.977 252 G CA 0.600 45.435 45.100 -0.441 0.000 0.641 252 G HN 0.646 nan 8.290 nan 0.000 0.533 253 Q N -0.576 119.151 119.800 -0.123 0.000 2.246 253 Q HA 0.414 4.755 4.340 0.001 0.000 0.222 253 Q C 1.612 177.583 176.000 -0.049 0.000 0.851 253 Q CA 0.220 55.993 55.803 -0.050 0.000 0.945 253 Q CB 1.003 29.736 28.738 -0.007 0.000 1.122 253 Q HN 1.437 nan 8.270 nan 0.000 0.508 254 G N 3.080 111.836 108.800 -0.074 0.000 2.366 254 G HA2 -0.324 3.637 3.960 0.001 0.000 0.299 254 G HA3 -0.324 3.637 3.960 0.001 0.000 0.299 254 G C -0.082 174.774 174.900 -0.074 0.000 1.020 254 G CA 1.117 46.169 45.100 -0.080 0.000 1.026 254 G HN 0.425 nan 8.290 nan 0.000 0.512 255 R N -2.952 117.519 120.500 -0.048 0.000 2.728 255 R HA 0.749 5.089 4.340 0.001 0.000 0.274 255 R C -1.637 174.659 176.300 -0.006 0.000 1.030 255 R CA -1.133 54.947 56.100 -0.033 0.000 0.876 255 R CB 1.228 31.520 30.300 -0.012 0.000 1.259 255 R HN 0.408 nan 8.270 nan 0.000 0.468 256 V N 1.919 121.834 119.914 0.002 0.000 2.638 256 V HA 0.469 4.590 4.120 0.001 0.000 0.306 256 V C -0.565 175.540 176.094 0.018 0.000 1.052 256 V CA -0.783 61.536 62.300 0.032 0.000 0.885 256 V CB 1.826 33.678 31.823 0.048 0.000 0.999 256 V HN 0.536 nan 8.190 nan 0.000 0.424 257 L N 4.595 125.837 121.223 0.032 0.000 2.325 257 L HA 0.722 5.063 4.340 0.001 0.000 0.278 257 L C -0.761 175.961 176.870 -0.247 0.000 1.023 257 L CA -0.829 53.943 54.840 -0.113 0.000 0.811 257 L CB 2.106 44.137 42.059 -0.047 0.000 1.249 257 L HN 0.367 nan 8.230 nan 0.000 0.431 258 V N 2.477 122.097 119.914 -0.489 0.000 2.495 258 V HA 0.486 4.606 4.120 0.001 0.000 0.298 258 V C -0.601 175.024 176.094 -0.783 0.000 1.031 258 V CA -0.544 61.428 62.300 -0.546 0.000 0.871 258 V CB 1.544 33.142 31.823 -0.375 0.000 0.988 258 V HN 0.392 nan 8.190 nan 0.000 0.432 259 F N 2.632 122.333 119.950 -0.416 0.000 2.538 259 F HA 0.588 5.116 4.527 0.001 0.000 0.325 259 F C 0.532 176.112 175.800 -0.367 0.000 1.066 259 F CA -0.879 56.889 58.000 -0.387 0.000 0.946 259 F CB 1.580 40.299 39.000 -0.467 0.000 1.199 259 F HN 0.637 nan 8.300 nan 0.000 0.473 260 N N 0.550 119.216 118.700 -0.055 0.000 2.405 260 N HA 0.179 4.919 4.740 0.001 0.000 0.269 260 N C 0.547 176.079 175.510 0.037 0.000 1.249 260 N CA -0.743 52.276 53.050 -0.052 0.000 0.974 260 N CB 0.301 38.776 38.487 -0.019 0.000 1.204 260 N HN 0.679 nan 8.380 nan 0.000 0.565 261 K N -0.550 119.904 120.400 0.090 0.000 2.218 261 K HA -0.144 4.176 4.320 0.001 0.000 0.205 261 K C 1.053 177.867 176.600 0.357 0.000 1.046 261 K CA 1.253 57.672 56.287 0.219 0.000 0.933 261 K CB -0.179 32.414 32.500 0.155 0.000 0.728 261 K HN 0.414 nan 8.250 nan 0.000 0.454 262 R N 0.139 120.820 120.500 0.301 0.000 2.317 262 R HA 0.071 4.411 4.340 0.001 0.000 0.208 262 R C 0.511 177.035 176.300 0.374 0.000 0.914 262 R CA 0.451 56.767 56.100 0.360 0.000 1.060 262 R CB 0.434 30.965 30.300 0.384 0.000 1.015 262 R HN 0.581 nan 8.270 nan 0.000 0.498 263 G N 0.430 109.426 108.800 0.327 0.000 2.132 263 G HA2 -0.286 3.674 3.960 0.001 0.000 0.228 263 G HA3 -0.286 3.674 3.960 0.001 0.000 0.228 263 G C -0.454 174.426 174.900 -0.033 0.000 1.000 263 G CA -0.349 44.809 45.100 0.097 0.000 0.693 263 G HN 0.284 nan 8.290 nan 0.000 0.515 264 Y N 0.967 121.348 120.300 0.135 0.000 2.342 264 Y HA 0.519 5.070 4.550 0.001 0.000 0.334 264 Y C -1.663 174.232 175.900 -0.007 0.000 1.067 264 Y CA -2.309 55.852 58.100 0.100 0.000 1.128 264 Y CB 1.926 40.412 38.460 0.042 0.000 1.200 264 Y HN -0.003 nan 8.280 nan 0.000 0.464 265 P HA 0.092 nan 4.420 nan 0.000 0.271 265 P C 0.152 177.307 177.300 -0.242 0.000 1.216 265 P CA 0.416 63.214 63.100 -0.504 0.000 0.771 265 P CB 1.035 32.408 31.700 -0.545 0.000 0.864 266 I N -0.269 120.119 120.570 -0.302 0.000 4.541 266 I HA 0.529 4.700 4.170 0.001 0.000 0.337 266 I C 0.332 176.449 176.117 -0.000 0.000 1.338 266 I CA -0.335 60.864 61.300 -0.168 0.000 1.244 266 I CB 0.937 38.745 38.000 -0.320 0.000 1.417 266 I HN 0.326 nan 8.210 nan 0.000 0.501 267 G N 1.064 109.830 108.800 -0.057 0.000 2.677 267 G HA2 0.597 4.557 3.960 0.001 0.000 0.291 267 G HA3 0.597 4.557 3.960 0.001 0.000 0.291 267 G C -2.189 172.666 174.900 -0.075 0.000 1.435 267 G CA -0.442 44.700 45.100 0.071 0.000 0.826 267 G HN 0.181 nan 8.290 nan 0.000 0.491 268 Q N -0.061 119.712 119.800 -0.046 0.000 2.284 268 Q HA 0.604 4.944 4.340 0.001 0.000 0.269 268 Q C -1.667 174.307 176.000 -0.043 0.000 1.026 268 Q CA -0.648 55.123 55.803 -0.053 0.000 0.831 268 Q CB 2.191 30.906 28.738 -0.038 0.000 1.322 268 Q HN 0.528 nan 8.270 nan 0.000 0.419 269 I N 4.830 125.378 120.570 -0.037 0.000 2.418 269 I HA 0.378 4.548 4.170 0.001 0.000 0.287 269 I C -0.716 175.370 176.117 -0.052 0.000 1.008 269 I CA -0.642 60.630 61.300 -0.046 0.000 1.104 269 I CB 1.396 39.372 38.000 -0.039 0.000 1.264 269 I HN 0.452 nan 8.210 nan 0.000 0.438 270 L N 5.968 127.154 121.223 -0.062 0.000 2.334 270 L HA 0.544 4.884 4.340 0.001 0.000 0.275 270 L C -0.366 176.422 176.870 -0.137 0.000 1.036 270 L CA -0.966 53.828 54.840 -0.077 0.000 0.807 270 L CB 1.485 43.513 42.059 -0.052 0.000 1.231 270 L HN 0.365 nan 8.230 nan 0.000 0.438 271 I N 2.751 123.209 120.570 -0.187 0.000 2.331 271 I HA 0.314 4.484 4.170 0.001 0.000 0.292 271 I C -2.092 173.872 176.117 -0.255 0.000 0.998 271 I CA -2.576 58.506 61.300 -0.363 0.000 1.267 271 I CB 1.067 38.813 38.000 -0.423 0.000 1.386 271 I HN 0.213 nan 8.210 nan 0.000 0.476 272 P HA 0.145 nan 4.420 nan 0.000 0.262 272 P C 0.856 178.136 177.300 -0.033 0.000 1.182 272 P CA 0.746 63.801 63.100 -0.076 0.000 0.761 272 P CB 0.550 32.261 31.700 0.019 0.000 0.795 273 G N 3.405 112.213 108.800 0.013 0.000 2.217 273 G HA2 -0.328 3.633 3.960 0.001 0.000 0.246 273 G HA3 -0.328 3.633 3.960 0.001 0.000 0.246 273 G C 1.287 176.237 174.900 0.084 0.000 0.990 273 G CA 0.397 45.544 45.100 0.078 0.000 0.627 273 G HN 0.644 nan 8.290 nan 0.000 0.522 274 R N 0.426 120.935 120.500 0.016 0.000 2.103 274 R HA -0.106 4.235 4.340 0.001 0.000 0.242 274 R C 1.617 177.919 176.300 0.004 0.000 1.142 274 R CA 1.991 58.090 56.100 -0.002 0.000 0.960 274 R CB -0.728 29.553 30.300 -0.032 0.000 0.858 274 R HN 0.276 nan 8.270 nan 0.000 0.439 275 D N 0.953 121.360 120.400 0.012 0.000 2.190 275 D HA -0.138 4.502 4.640 0.001 0.000 0.200 275 D C 1.100 177.407 176.300 0.012 0.000 0.992 275 D CA 1.344 55.351 54.000 0.012 0.000 0.854 275 D CB -0.097 40.713 40.800 0.016 0.000 0.936 275 D HN 0.422 nan 8.370 nan 0.000 0.462 276 E N -1.031 119.189 120.200 0.033 0.000 2.479 276 E HA 0.298 4.649 4.350 0.001 0.000 0.193 276 E C 1.256 177.793 176.600 -0.104 0.000 1.049 276 E CA 0.389 56.802 56.400 0.022 0.000 0.870 276 E CB 0.363 30.151 29.700 0.146 0.000 0.944 276 E HN 0.231 nan 8.360 nan 0.000 0.492 277 G N 0.705 109.448 108.800 -0.095 0.000 2.141 277 G HA2 -0.248 3.713 3.960 0.001 0.000 0.242 277 G HA3 -0.248 3.713 3.960 0.001 0.000 0.242 277 G C -0.090 174.673 174.900 -0.228 0.000 0.982 277 G CA -0.181 44.823 45.100 -0.161 0.000 0.662 277 G HN 0.339 nan 8.290 nan 0.000 0.527 278 H N -0.355 118.711 119.070 -0.005 0.000 2.483 278 H HA 0.455 5.011 4.556 0.001 0.000 0.338 278 H C 1.564 176.885 175.328 -0.011 0.000 1.152 278 H CA 0.072 56.122 56.048 0.002 0.000 1.264 278 H CB 0.910 30.681 29.762 0.016 0.000 1.510 278 H HN 0.169 nan 8.280 nan 0.000 0.530 279 M N 2.153 121.845 119.600 0.153 0.000 2.333 279 M HA -0.239 4.241 4.480 0.001 0.000 0.199 279 M C 0.690 176.987 176.300 -0.005 0.000 0.376 279 M CA 0.401 55.750 55.300 0.081 0.000 0.440 279 M CB -1.831 30.817 32.600 0.079 0.000 1.506 279 M HN 0.597 nan 8.290 nan 0.000 0.889 280 L N -0.987 120.215 121.223 -0.035 0.000 2.395 280 L HA -0.069 4.271 4.340 0.001 0.000 0.218 280 L C 1.543 178.307 176.870 -0.177 0.000 1.130 280 L CA 0.736 55.515 54.840 -0.101 0.000 0.826 280 L CB -0.217 41.774 42.059 -0.113 0.000 0.941 280 L HN 0.333 nan 8.230 nan 0.000 0.451 281 R N 1.226 121.634 120.500 -0.154 0.000 4.556 281 R HA 0.066 4.407 4.340 0.001 0.000 0.197 281 R C 0.204 176.515 176.300 0.019 0.000 1.791 281 R CA -0.208 55.774 56.100 -0.197 0.000 1.526 281 R CB -0.349 29.913 30.300 -0.063 0.000 1.410 281 R HN 0.193 nan 8.270 nan 0.000 0.826 282 S N -0.302 115.399 115.700 0.003 0.000 2.455 282 S HA 0.062 4.533 4.470 0.001 0.000 0.278 282 S C 1.258 175.950 174.600 0.154 0.000 1.216 282 S CA -0.619 57.622 58.200 0.068 0.000 1.055 282 S CB 1.378 64.584 63.200 0.009 0.000 0.939 282 S HN 0.465 nan 8.310 nan 0.000 0.494 283 T N -1.008 113.656 114.554 0.182 0.000 2.955 283 T HA 0.276 4.626 4.350 0.001 0.000 0.251 283 T C 0.117 174.897 174.700 0.133 0.000 1.002 283 T CA 0.032 62.242 62.100 0.183 0.000 0.970 283 T CB -0.335 68.642 68.868 0.181 0.000 1.091 283 T HN 0.799 nan 8.240 nan 0.000 0.495 284 H N 1.460 120.567 119.070 0.062 0.000 3.086 284 H HA 0.521 5.077 4.556 0.001 0.000 0.353 284 H C -3.218 172.131 175.328 0.035 0.000 1.134 284 H CA -1.460 54.617 56.048 0.049 0.000 1.248 284 H CB 2.915 32.701 29.762 0.040 0.000 1.878 284 H HN 0.028 nan 8.280 nan 0.000 0.527 285 P HA 0.328 nan 4.420 nan 0.000 0.301 285 P C -1.602 175.791 177.300 0.155 0.000 1.361 285 P CA -0.891 62.268 63.100 0.098 0.000 0.994 285 P CB 3.049 34.757 31.700 0.013 0.000 1.234 286 Q N 1.181 120.968 119.800 -0.022 0.000 2.438 286 Q HA 0.503 4.843 4.340 0.001 0.000 0.272 286 Q C -1.950 173.999 176.000 -0.085 0.000 0.994 286 Q CA -0.319 55.538 55.803 0.090 0.000 0.887 286 Q CB 1.199 30.113 28.738 0.293 0.000 1.432 286 Q HN 0.244 nan 8.270 nan 0.000 0.392 287 F N 2.692 122.624 119.950 -0.030 0.000 2.385 287 F HA 0.484 5.011 4.527 0.000 0.000 0.336 287 F C 0.543 176.006 175.800 -0.561 0.000 1.100 287 F CA -0.552 57.306 58.000 -0.237 0.000 1.116 287 F CB 0.844 39.704 39.000 -0.233 0.000 1.166 287 F HN 0.421 nan 8.300 nan 0.000 0.511 288 I N 5.209 125.483 120.570 -0.493 0.000 2.517 288 I HA 0.088 4.259 4.170 0.001 0.000 0.285 288 I C -2.048 173.715 176.117 -0.591 0.000 1.106 288 I CA -1.705 59.032 61.300 -0.939 0.000 1.402 288 I CB 0.380 38.098 38.000 -0.470 0.000 1.399 288 I HN 0.263 nan 8.210 nan 0.000 0.535 289 P HA -0.081 nan 4.420 nan 0.000 0.259 289 P C 0.761 177.845 177.300 -0.360 0.000 1.163 289 P CA 0.862 63.653 63.100 -0.515 0.000 0.760 289 P CB 0.350 31.783 31.700 -0.444 0.000 0.762 290 G N 1.573 110.161 108.800 -0.353 0.000 2.162 290 G HA2 -0.211 3.749 3.960 0.001 0.000 0.260 290 G HA3 -0.211 3.749 3.960 0.001 0.000 0.260 290 G C 0.295 175.089 174.900 -0.177 0.000 0.976 290 G CA 0.494 45.452 45.100 -0.237 0.000 0.655 290 G HN 0.875 nan 8.290 nan 0.000 0.533 291 T N -3.101 111.342 114.554 -0.185 0.000 2.804 291 T HA 0.613 4.963 4.350 0.001 0.000 0.290 291 T C 0.500 175.132 174.700 -0.114 0.000 1.099 291 T CA 0.209 62.233 62.100 -0.127 0.000 1.011 291 T CB 1.592 70.397 68.868 -0.104 0.000 1.291 291 T HN 0.545 nan 8.240 nan 0.000 0.523 292 N N -0.355 118.314 118.700 -0.051 0.000 2.275 292 N HA 0.066 4.807 4.740 0.001 0.000 0.236 292 N C -0.032 175.577 175.510 0.164 0.000 1.154 292 N CA -0.470 52.597 53.050 0.028 0.000 0.866 292 N CB 0.249 38.716 38.487 -0.033 0.000 1.093 292 N HN 0.790 nan 8.380 nan 0.000 0.515 293 Q N 1.211 121.046 119.800 0.059 0.000 2.314 293 Q HA 0.269 4.609 4.340 0.001 0.000 0.257 293 Q C -1.207 174.663 176.000 -0.216 0.000 0.975 293 Q CA -0.669 55.075 55.803 -0.098 0.000 0.933 293 Q CB 0.736 29.374 28.738 -0.167 0.000 1.195 293 Q HN 0.292 nan 8.270 nan 0.000 0.426 294 L N 5.366 126.343 121.223 -0.410 0.000 2.307 294 L HA 0.447 4.787 4.340 0.001 0.000 0.282 294 L C -1.064 175.528 176.870 -0.463 0.000 1.051 294 L CA -0.342 54.078 54.840 -0.699 0.000 0.804 294 L CB 1.065 42.575 42.059 -0.914 0.000 1.197 294 L HN 0.605 nan 8.230 nan 0.000 0.431 295 I N 6.116 126.458 120.570 -0.380 0.000 2.493 295 I HA 0.438 4.608 4.170 0.001 0.000 0.298 295 I C -0.259 175.791 176.117 -0.111 0.000 0.998 295 I CA -0.418 60.726 61.300 -0.260 0.000 1.137 295 I CB 1.545 39.425 38.000 -0.200 0.000 1.310 295 I HN 0.530 nan 8.210 nan 0.000 0.445 296 I N 5.077 125.642 120.570 -0.007 0.000 2.569 296 I HA 0.339 4.510 4.170 0.001 0.000 0.290 296 I C -0.212 176.004 176.117 0.165 0.000 1.088 296 I CA -0.610 60.733 61.300 0.072 0.000 1.047 296 I CB 2.209 40.245 38.000 0.060 0.000 1.237 296 I HN 0.629 nan 8.210 nan 0.000 0.421 297 C N 2.764 122.157 119.300 0.154 0.000 2.365 297 C HA 0.934 5.394 4.460 0.001 0.000 0.349 297 C C 0.239 175.339 174.990 0.183 0.000 1.191 297 C CA -0.512 58.606 59.018 0.166 0.000 2.114 297 C CB 1.082 28.890 27.740 0.112 0.000 2.367 297 C HN 0.850 nan 8.230 nan 0.000 0.530 298 S N 0.905 116.727 115.700 0.203 0.000 2.611 298 S HA 0.783 5.253 4.470 0.001 0.000 0.268 298 S C -1.586 173.112 174.600 0.164 0.000 1.156 298 S CA -0.518 57.788 58.200 0.176 0.000 0.817 298 S CB 1.561 64.861 63.200 0.166 0.000 1.122 298 S HN 1.297 nan 8.310 nan 0.000 0.466 299 N N 0.196 118.974 118.700 0.130 0.000 2.494 299 N HA 0.476 5.217 4.740 0.001 0.000 0.270 299 N C -1.720 173.857 175.510 0.111 0.000 1.285 299 N CA -0.645 52.476 53.050 0.117 0.000 0.812 299 N CB 1.519 40.068 38.487 0.104 0.000 1.557 299 N HN 0.336 nan 8.380 nan 0.000 0.487 300 D N 0.583 121.053 120.400 0.116 0.000 2.738 300 D HA 0.359 5.000 4.640 0.001 0.000 0.246 300 D C 0.734 177.103 176.300 0.116 0.000 1.270 300 D CA -0.358 53.721 54.000 0.130 0.000 0.833 300 D CB -0.272 40.629 40.800 0.169 0.000 1.040 300 D HN 0.636 nan 8.370 nan 0.000 0.487 301 I N 0.185 120.821 120.570 0.111 0.000 2.208 301 I HA -0.264 3.907 4.170 0.001 0.000 0.245 301 I C 1.861 178.034 176.117 0.094 0.000 1.097 301 I CA 1.155 62.526 61.300 0.118 0.000 1.363 301 I CB 0.034 38.132 38.000 0.165 0.000 1.051 301 I HN 0.164 nan 8.210 nan 0.000 0.413 302 E N 0.058 120.301 120.200 0.073 0.000 2.333 302 E HA -0.177 4.174 4.350 0.001 0.000 0.198 302 E C 1.393 178.008 176.600 0.025 0.000 1.007 302 E CA 0.891 57.315 56.400 0.041 0.000 0.845 302 E CB 0.057 29.763 29.700 0.010 0.000 0.766 302 E HN 0.431 nan 8.360 nan 0.000 0.507 303 M N -1.005 118.625 119.600 0.050 0.000 2.412 303 M HA 0.216 4.697 4.480 0.001 0.000 0.315 303 M C 0.859 177.222 176.300 0.104 0.000 1.092 303 M CA 0.241 55.576 55.300 0.060 0.000 0.974 303 M CB 0.792 33.436 32.600 0.074 0.000 1.437 303 M HN 0.157 nan 8.290 nan 0.000 0.524 304 G N 1.035 109.887 108.800 0.087 0.000 2.176 304 G HA2 -0.197 3.763 3.960 0.001 0.000 0.252 304 G HA3 -0.197 3.763 3.960 0.001 0.000 0.252 304 G C 0.451 175.401 174.900 0.084 0.000 1.024 304 G CA 0.186 45.334 45.100 0.079 0.000 0.755 304 G HN 0.639 nan 8.290 nan 0.000 0.507 305 G N -0.962 107.900 108.800 0.102 0.000 2.583 305 G HA2 0.822 4.783 3.960 0.001 0.000 0.280 305 G HA3 0.822 4.783 3.960 0.001 0.000 0.280 305 G C 0.816 175.756 174.900 0.067 0.000 1.376 305 G CA 0.039 45.189 45.100 0.084 0.000 1.043 305 G HN 1.090 nan 8.290 nan 0.000 0.538 306 G N -1.274 107.554 108.800 0.048 0.000 2.641 306 G HA2 0.487 4.448 3.960 0.001 0.000 0.239 306 G HA3 0.487 4.448 3.960 0.001 0.000 0.239 306 G C -0.556 174.368 174.900 0.041 0.000 1.402 306 G CA -0.207 44.912 45.100 0.032 0.000 1.046 306 G HN 0.724 nan 8.290 nan 0.000 0.565 307 S N -0.497 115.207 115.700 0.007 0.000 2.502 307 S HA 0.627 5.098 4.470 0.001 0.000 0.304 307 S C -0.607 173.969 174.600 -0.040 0.000 1.097 307 S CA -0.351 57.853 58.200 0.007 0.000 1.045 307 S CB 1.631 64.823 63.200 -0.014 0.000 1.019 307 S HN 0.603 nan 8.310 nan 0.000 0.481 308 M N 3.274 122.867 119.600 -0.011 0.000 2.550 308 M HA 0.604 5.085 4.480 0.001 0.000 0.292 308 M C -2.307 173.930 176.300 -0.106 0.000 1.221 308 M CA -0.548 54.670 55.300 -0.138 0.000 0.873 308 M CB 1.439 33.869 32.600 -0.285 0.000 1.727 308 M HN 0.604 nan 8.290 nan 0.000 0.459 309 L N 4.185 125.308 121.223 -0.166 0.000 2.307 309 L HA 0.556 4.896 4.340 0.001 0.000 0.284 309 L C -1.464 175.346 176.870 -0.099 0.000 1.023 309 L CA -0.682 54.172 54.840 0.025 0.000 0.810 309 L CB 1.264 43.455 42.059 0.219 0.000 1.231 309 L HN 0.691 nan 8.230 nan 0.000 0.423 310 Y N 0.677 121.041 120.300 0.106 0.000 2.587 310 Y HA 0.653 5.204 4.550 0.001 0.000 0.337 310 Y C 0.413 176.296 175.900 -0.028 0.000 1.065 310 Y CA -0.627 57.516 58.100 0.073 0.000 1.126 310 Y CB 2.362 40.838 38.460 0.027 0.000 1.279 310 Y HN 0.421 nan 8.280 nan 0.000 0.489 311 T N 1.075 115.692 114.554 0.104 0.000 2.868 311 T HA 0.766 5.116 4.350 0.001 0.000 0.306 311 T C -1.622 173.027 174.700 -0.084 0.000 1.224 311 T CA -0.434 61.598 62.100 -0.113 0.000 1.012 311 T CB 0.940 69.603 68.868 -0.341 0.000 1.221 311 T HN 0.899 nan 8.240 nan 0.000 0.499 312 V N 0.957 120.775 119.914 -0.159 0.000 3.230 312 V HA 0.733 4.854 4.120 0.001 0.000 0.302 312 V C -1.669 174.313 176.094 -0.186 0.000 1.421 312 V CA -1.260 60.953 62.300 -0.145 0.000 1.065 312 V CB 2.066 33.806 31.823 -0.138 0.000 1.097 312 V HN 0.822 nan 8.190 nan 0.000 0.460 313 N N 1.192 119.778 118.700 -0.189 0.000 2.408 313 N HA 0.666 5.407 4.740 0.001 0.000 0.280 313 N C 0.165 175.545 175.510 -0.216 0.000 1.002 313 N CA 0.434 53.376 53.050 -0.180 0.000 0.907 313 N CB 1.980 40.349 38.487 -0.196 0.000 1.161 313 N HN 1.219 nan 8.380 nan 0.000 0.488 314 G N 0.319 109.090 108.800 -0.049 0.000 2.525 314 G HA2 0.289 4.250 3.960 0.001 0.000 0.287 314 G HA3 0.289 4.250 3.960 0.001 0.000 0.287 314 G C 0.575 175.407 174.900 -0.113 0.000 1.350 314 G CA -0.383 44.741 45.100 0.040 0.000 1.039 314 G HN 0.446 nan 8.290 nan 0.000 0.513 315 F N 0.578 120.564 119.950 0.060 0.000 2.234 315 F HA 0.283 4.811 4.527 0.001 0.000 0.299 315 F C 1.701 177.454 175.800 -0.079 0.000 1.087 315 F CA 1.549 59.417 58.000 -0.221 0.000 1.340 315 F CB 0.028 38.780 39.000 -0.414 0.000 1.031 315 F HN 0.501 nan 8.300 nan 0.000 0.500 316 A N -0.905 122.022 122.820 0.177 0.000 2.567 316 A HA 0.525 4.845 4.320 0.001 0.000 0.289 316 A C -0.635 176.822 177.584 -0.211 0.000 1.177 316 A CA -0.989 51.075 52.037 0.046 0.000 0.694 316 A CB 0.877 19.947 19.000 0.117 0.000 1.292 316 A HN -0.064 nan 8.150 nan 0.000 0.425 317 K N 0.358 120.627 120.400 -0.218 0.000 2.258 317 K HA 0.391 4.711 4.320 0.001 0.000 0.264 317 K C 0.786 177.023 176.600 -0.605 0.000 1.007 317 K CA 0.388 56.462 56.287 -0.355 0.000 0.941 317 K CB 0.577 32.955 32.500 -0.202 0.000 0.966 317 K HN 0.864 nan 8.250 nan 0.000 0.480 318 G N 0.875 109.211 108.800 -0.773 0.000 2.630 318 G HA2 -0.091 3.869 3.960 0.001 0.000 0.236 318 G HA3 -0.091 3.869 3.960 0.001 0.000 0.236 318 G C -0.466 174.281 174.900 -0.255 0.000 1.248 318 G CA -0.039 44.646 45.100 -0.692 0.000 0.844 318 G HN 0.708 nan 8.290 nan 0.000 0.588 319 H N -0.710 118.270 119.070 -0.151 0.000 2.511 319 H HA 0.277 4.834 4.556 0.001 0.000 0.346 319 H C 0.547 175.902 175.328 0.045 0.000 1.128 319 H CA -0.366 55.671 56.048 -0.019 0.000 1.342 319 H CB 1.015 30.824 29.762 0.078 0.000 1.470 319 H HN 0.444 nan 8.280 nan 0.000 0.546 320 Q N 4.057 123.469 119.800 -0.646 0.000 2.534 320 Q HA 0.157 4.497 4.340 0.001 0.000 0.223 320 Q C -0.562 175.168 176.000 -0.451 0.000 1.239 320 Q CA -0.567 55.000 55.803 -0.394 0.000 0.936 320 Q CB -0.037 28.579 28.738 -0.203 0.000 1.457 320 Q HN 0.789 nan 8.270 nan 0.000 0.547 321 S N 2.036 117.745 115.700 0.016 0.000 2.617 321 S HA 0.070 4.541 4.470 0.001 0.000 0.259 321 S C 0.764 175.498 174.600 0.223 0.000 1.301 321 S CA -0.761 57.559 58.200 0.199 0.000 0.984 321 S CB 0.287 63.703 63.200 0.359 0.000 0.954 321 S HN 0.648 nan 8.310 nan 0.000 0.572 322 F N 2.439 122.426 119.950 0.062 0.000 2.111 322 F HA -0.234 4.294 4.527 0.001 0.000 0.300 322 F C 2.752 178.423 175.800 -0.216 0.000 1.088 322 F CA 2.463 60.419 58.000 -0.073 0.000 1.243 322 F CB -0.633 38.298 39.000 -0.116 0.000 0.996 322 F HN 0.779 nan 8.300 nan 0.000 0.483 323 Q N -0.864 118.714 119.800 -0.369 0.000 2.437 323 Q HA -0.188 4.153 4.340 0.001 0.000 0.210 323 Q C 1.407 177.014 176.000 -0.655 0.000 0.972 323 Q CA 1.561 56.991 55.803 -0.622 0.000 0.903 323 Q CB -1.135 27.222 28.738 -0.635 0.000 0.967 323 Q HN 0.544 nan 8.270 nan 0.000 0.486 324 F N 0.720 120.602 119.950 -0.114 0.000 2.706 324 F HA 0.286 4.813 4.527 0.000 0.000 0.308 324 F C 0.830 176.564 175.800 -0.110 0.000 1.095 324 F CA -0.740 57.206 58.000 -0.089 0.000 1.244 324 F CB 0.502 39.465 39.000 -0.063 0.000 1.063 324 F HN -0.064 nan 8.300 nan 0.000 0.582 325 Q N 1.495 121.282 119.800 -0.022 0.000 2.392 325 Q HA 0.221 4.562 4.340 0.001 0.000 0.262 325 Q C -0.160 175.805 176.000 -0.058 0.000 1.003 325 Q CA -0.378 55.409 55.803 -0.027 0.000 0.888 325 Q CB 0.953 29.681 28.738 -0.018 0.000 1.260 325 Q HN 0.130 nan 8.270 nan 0.000 0.435 326 L N 1.378 122.594 121.223 -0.012 0.000 2.540 326 L HA 0.189 4.529 4.340 0.001 0.000 0.215 326 L C 0.333 177.192 176.870 -0.018 0.000 1.204 326 L CA -0.100 54.734 54.840 -0.011 0.000 0.841 326 L CB -0.267 41.797 42.059 0.009 0.000 1.420 326 L HN 0.651 nan 8.230 nan 0.000 0.519 327 E N 0.000 120.196 120.200 -0.006 0.000 2.725 327 E HA 0.000 4.350 4.350 0.001 0.000 0.291 327 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 327 E CB 0.000 29.708 29.700 0.013 0.000 0.812 327 E HN 0.000 nan 8.360 nan 0.000 0.440