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 2fl5_1_E DATA FIRST_RESID 1 DATA SEQUENCE SYELKQPPSX VSVSPGQTAR ITcSGDVLPK KYAYWYQERS GQAPVLVVYE DATA SEQUENCE DSGRPSEIPE RFSGSSSGTK ATLTISGAQV EDEADYYcYS DISNYPLFGG DATA SEQUENCE GTKLSVGQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPIKAGVE TTTPSKQSXN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE XXSTVEKTVA PT 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.699 174.600 0.165 0.000 1.055 1 S CA 0.000 58.240 58.200 0.067 0.000 1.107 1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 2 Y N 0.342 120.635 120.300 -0.012 0.000 2.624 2 Y HA 0.685 5.235 4.550 -0.000 0.000 0.334 2 Y C -2.036 173.863 175.900 -0.001 0.000 1.155 2 Y CA -0.510 57.584 58.100 -0.009 0.000 1.046 2 Y CB 1.588 40.037 38.460 -0.017 0.000 1.316 2 Y HN 0.910 nan 8.280 nan 0.000 0.457 3 E N 4.244 123.916 120.200 -0.880 0.000 2.293 3 E HA 0.423 4.773 4.350 -0.000 0.000 0.270 3 E C -1.576 174.570 176.600 -0.755 0.000 0.879 3 E CA -0.961 55.063 56.400 -0.627 0.000 0.756 3 E CB 2.793 32.321 29.700 -0.287 0.000 1.208 3 E HN 0.634 nan 8.360 nan 0.000 0.428 4 L N 3.044 124.050 121.223 -0.362 0.000 2.353 4 L HA 0.279 4.619 4.340 -0.000 0.000 0.269 4 L C -0.113 176.696 176.870 -0.102 0.000 1.085 4 L CA -0.388 54.332 54.840 -0.201 0.000 0.938 4 L CB 0.085 42.091 42.059 -0.088 0.000 1.312 4 L HN 0.203 nan 8.230 nan 0.000 0.429 5 K N 3.445 123.780 120.400 -0.108 0.000 2.382 5 K HA 0.118 4.438 4.320 -0.000 0.000 0.286 5 K C -0.237 176.368 176.600 0.009 0.000 1.062 5 K CA 0.221 56.481 56.287 -0.046 0.000 1.000 5 K CB 0.628 33.100 32.500 -0.047 0.000 0.954 5 K HN 0.445 nan 8.250 nan 0.000 0.470 6 Q N 4.308 124.126 119.800 0.030 0.000 2.337 6 Q HA 0.284 4.624 4.340 -0.000 0.000 0.270 6 Q C -2.461 173.571 176.000 0.053 0.000 1.043 6 Q CA -2.405 53.441 55.803 0.073 0.000 0.794 6 Q CB 1.867 30.662 28.738 0.096 0.000 1.281 6 Q HN 0.325 nan 8.270 nan 0.000 0.446 7 P HA 0.002 nan 4.420 nan 0.000 0.262 7 P C -2.240 175.072 177.300 0.019 0.000 1.199 7 P CA -0.726 62.390 63.100 0.028 0.000 0.763 7 P CB 0.837 32.550 31.700 0.023 0.000 0.790 8 P HA -0.162 nan 4.420 nan 0.000 0.216 8 P C 0.768 178.060 177.300 -0.014 0.000 1.153 8 P CA 1.388 64.484 63.100 -0.006 0.000 0.858 8 P CB 0.359 32.053 31.700 -0.009 0.000 0.789 12 S N 2.800 118.467 115.700 -0.055 0.000 2.570 12 S HA 1.013 5.483 4.470 -0.000 0.000 0.286 12 S C -0.750 173.831 174.600 -0.031 0.000 1.099 12 S CA -0.639 57.536 58.200 -0.041 0.000 0.913 12 S CB 2.323 65.498 63.200 -0.043 0.000 1.085 12 S HN 1.934 nan 8.310 nan 0.000 0.480 13 V N -1.811 118.094 119.914 -0.014 0.000 3.178 13 V HA 0.805 4.924 4.120 -0.000 0.000 0.302 13 V C -0.551 175.551 176.094 0.013 0.000 1.262 13 V CA -0.890 61.400 62.300 -0.016 0.000 1.030 13 V CB 1.387 33.181 31.823 -0.049 0.000 1.074 13 V HN 0.898 nan 8.190 nan 0.000 0.438 14 S N 2.553 118.259 115.700 0.009 0.000 2.562 14 S HA 0.589 5.059 4.470 -0.000 0.000 0.275 14 S C -2.627 171.982 174.600 0.014 0.000 1.281 14 S CA -0.909 57.305 58.200 0.024 0.000 1.045 14 S CB 0.984 64.195 63.200 0.018 0.000 0.962 14 S HN 0.817 nan 8.310 nan 0.000 0.503 15 P HA 0.094 nan 4.420 nan 0.000 0.258 15 P C 0.975 178.280 177.300 0.008 0.000 1.172 15 P CA 1.294 64.408 63.100 0.023 0.000 0.762 15 P CB -0.039 31.681 31.700 0.032 0.000 0.764 16 G N 1.939 110.738 108.800 -0.002 0.000 2.254 16 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.225 16 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.225 16 G C 0.194 175.078 174.900 -0.026 0.000 1.003 16 G CA 0.159 45.253 45.100 -0.010 0.000 0.622 16 G HN 0.689 nan 8.290 nan 0.000 0.507 17 Q N 0.542 120.323 119.800 -0.032 0.000 2.171 17 Q HA 0.719 5.059 4.340 -0.000 0.000 0.217 17 Q C -0.466 175.488 176.000 -0.075 0.000 0.995 17 Q CA -0.220 55.555 55.803 -0.047 0.000 0.979 17 Q CB 0.864 29.578 28.738 -0.038 0.000 1.152 17 Q HN 0.110 nan 8.270 nan 0.000 0.525 18 T N 0.560 115.062 114.554 -0.087 0.000 2.889 18 T HA 0.603 4.953 4.350 -0.000 0.000 0.291 18 T C -0.766 173.851 174.700 -0.137 0.000 0.995 18 T CA -0.293 61.732 62.100 -0.124 0.000 1.092 18 T CB 1.141 69.939 68.868 -0.117 0.000 0.954 18 T HN 0.648 nan 8.240 nan 0.000 0.506 19 A N 3.411 126.116 122.820 -0.192 0.000 2.365 19 A HA 0.792 5.112 4.320 -0.000 0.000 0.318 19 A C -0.430 177.005 177.584 -0.249 0.000 1.091 19 A CA -0.954 50.962 52.037 -0.202 0.000 0.763 19 A CB 1.071 19.934 19.000 -0.227 0.000 1.248 19 A HN 0.824 nan 8.150 nan 0.000 0.442 20 R N 1.586 121.959 120.500 -0.211 0.000 2.502 20 R HA 0.563 4.903 4.340 -0.000 0.000 0.300 20 R C -1.557 174.617 176.300 -0.211 0.000 0.984 20 R CA -0.318 55.645 56.100 -0.228 0.000 0.882 20 R CB 1.909 32.111 30.300 -0.163 0.000 1.180 20 R HN 0.642 nan 8.270 nan 0.000 0.444 21 I N 2.992 123.384 120.570 -0.296 0.000 2.382 21 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 21 I C 0.615 176.659 176.117 -0.122 0.000 1.007 21 I CA -0.616 60.560 61.300 -0.208 0.000 1.142 21 I CB 1.928 39.764 38.000 -0.275 0.000 1.289 21 I HN 0.653 nan 8.210 nan 0.000 0.453 22 T N 1.423 116.007 114.554 0.050 0.000 2.824 22 T HA 0.430 4.779 4.350 -0.000 0.000 0.277 22 T C -0.246 174.659 174.700 0.342 0.000 0.975 22 T CA -0.706 61.490 62.100 0.160 0.000 0.966 22 T CB 1.910 70.826 68.868 0.080 0.000 1.054 22 T HN 0.702 nan 8.240 nan 0.000 0.533 23 c N 2.210 120.991 118.600 0.301 0.000 3.226 23 c HA 0.606 5.176 4.570 -0.000 0.000 0.365 23 c C 0.063 174.228 174.090 0.125 0.000 1.027 23 c CA -0.583 55.878 56.329 0.221 0.000 1.319 23 c CB -0.515 42.124 42.510 0.216 0.000 1.718 23 c HN 1.131 nan 8.230 nan 0.000 0.554 24 S N 3.185 118.927 115.700 0.069 0.000 2.592 24 S HA 0.823 5.293 4.470 -0.000 0.000 0.271 24 S C 0.197 174.799 174.600 0.004 0.000 1.326 24 S CA 0.755 58.979 58.200 0.041 0.000 1.024 24 S CB 0.948 64.160 63.200 0.021 0.000 0.921 24 S HN 1.969 nan 8.310 nan 0.000 0.527 25 G N 2.795 111.620 108.800 0.042 0.000 2.716 25 G HA2 0.341 4.301 3.960 -0.000 0.000 0.299 25 G HA3 0.341 4.301 3.960 -0.000 0.000 0.299 25 G C -0.479 174.549 174.900 0.215 0.000 1.450 25 G CA -0.646 44.506 45.100 0.087 0.000 0.968 25 G HN 0.604 nan 8.290 nan 0.000 0.566 26 D N 0.348 120.966 120.400 0.364 0.000 2.144 26 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 26 D C 2.411 178.797 176.300 0.143 0.000 0.984 26 D CA 1.434 55.587 54.000 0.255 0.000 0.834 26 D CB 0.350 41.316 40.800 0.276 0.000 0.955 26 D HN 0.212 nan 8.370 nan 0.000 0.465 27 V N 0.463 120.439 119.914 0.104 0.000 3.647 27 V HA 0.048 4.168 4.120 -0.000 0.000 0.279 27 V C 1.754 177.846 176.094 -0.003 0.000 1.314 27 V CA 0.112 62.373 62.300 -0.065 0.000 1.125 27 V CB 0.165 31.805 31.823 -0.304 0.000 0.907 27 V HN 0.138 nan 8.190 nan 0.000 0.434 28 L N 1.749 123.027 121.223 0.091 0.000 2.127 28 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 28 L C 0.307 177.187 176.870 0.017 0.000 1.089 28 L CA 2.303 57.186 54.840 0.072 0.000 0.757 28 L CB -1.195 40.927 42.059 0.104 0.000 0.899 28 L HN 0.341 nan 8.230 nan 0.000 0.434 29 P HA -0.158 nan 4.420 nan 0.000 0.226 29 P C 0.849 178.114 177.300 -0.059 0.000 1.153 29 P CA 1.342 64.430 63.100 -0.020 0.000 0.777 29 P CB 0.096 31.791 31.700 -0.007 0.000 0.794 30 K N -1.319 119.043 120.400 -0.063 0.000 2.355 30 K HA 0.159 4.479 4.320 -0.000 0.000 0.198 30 K C 0.539 177.071 176.600 -0.113 0.000 1.039 30 K CA 0.076 56.310 56.287 -0.087 0.000 1.075 30 K CB 0.562 33.023 32.500 -0.065 0.000 0.870 30 K HN -0.009 nan 8.250 nan 0.000 0.540 31 K N 0.361 120.701 120.400 -0.100 0.000 2.385 31 K HA 0.305 4.625 4.320 -0.000 0.000 0.248 31 K C -0.562 176.007 176.600 -0.053 0.000 0.955 31 K CA -0.863 55.385 56.287 -0.065 0.000 0.816 31 K CB 1.066 33.557 32.500 -0.016 0.000 1.250 31 K HN -0.184 nan 8.250 nan 0.000 0.434 32 Y N 0.344 120.725 120.300 0.136 0.000 2.220 32 Y HA 0.346 4.896 4.550 -0.000 0.000 0.347 32 Y C 0.639 176.679 175.900 0.234 0.000 1.311 32 Y CA 0.241 58.445 58.100 0.172 0.000 1.593 32 Y CB 0.675 39.270 38.460 0.225 0.000 1.419 32 Y HN 0.622 nan 8.280 nan 0.000 0.614 33 A N 0.322 123.403 122.820 0.434 0.000 2.455 33 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 33 A C -2.031 175.767 177.584 0.357 0.000 1.040 33 A CA -0.585 51.666 52.037 0.357 0.000 0.697 33 A CB 0.678 19.791 19.000 0.187 0.000 1.265 33 A HN 0.537 nan 8.150 nan 0.000 0.407 34 Y N -0.811 119.511 120.300 0.036 0.000 2.650 34 Y HA 0.767 5.317 4.550 -0.000 0.000 0.331 34 Y C -0.734 174.954 175.900 -0.353 0.000 1.082 34 Y CA -1.462 56.616 58.100 -0.035 0.000 1.171 34 Y CB 1.559 39.991 38.460 -0.046 0.000 1.326 34 Y HN 0.741 nan 8.280 nan 0.000 0.513 35 W N 0.388 121.740 121.300 0.087 0.000 2.957 35 W HA 0.600 5.260 4.660 -0.000 0.000 0.336 35 W C -1.866 174.622 176.519 -0.052 0.000 1.087 35 W CA -0.736 56.703 57.345 0.157 0.000 1.235 35 W CB 1.260 30.837 29.460 0.195 0.000 1.399 35 W HN 0.229 nan 8.180 nan 0.000 0.480 36 Y N 1.553 122.211 120.300 0.597 0.000 2.425 36 Y HA 0.347 4.896 4.550 -0.000 0.000 0.344 36 Y C 0.020 176.168 175.900 0.413 0.000 0.969 36 Y CA -1.281 57.084 58.100 0.442 0.000 1.052 36 Y CB 2.183 40.849 38.460 0.343 0.000 1.215 36 Y HN 0.291 nan 8.280 nan 0.000 0.451 37 Q N 3.469 123.496 119.800 0.378 0.000 2.314 37 Q HA 0.283 4.623 4.340 -0.000 0.000 0.259 37 Q C -1.178 174.851 176.000 0.048 0.000 0.951 37 Q CA -0.539 55.285 55.803 0.036 0.000 0.909 37 Q CB 1.284 30.061 28.738 0.066 0.000 1.236 37 Q HN 0.838 nan 8.270 nan 0.000 0.444 38 E N 5.200 125.394 120.200 -0.009 0.000 2.235 38 E HA 0.271 4.621 4.350 -0.000 0.000 0.252 38 E C -0.916 175.684 176.600 0.001 0.000 0.886 38 E CA -0.495 55.934 56.400 0.047 0.000 0.767 38 E CB 0.975 30.758 29.700 0.139 0.000 1.205 38 E HN 0.589 nan 8.360 nan 0.000 0.421 39 R N 1.656 122.157 120.500 0.002 0.000 2.637 39 R HA 0.242 4.582 4.340 -0.000 0.000 0.269 39 R C 0.061 176.379 176.300 0.030 0.000 1.089 39 R CA -0.435 55.672 56.100 0.013 0.000 1.177 39 R CB 0.821 31.135 30.300 0.024 0.000 1.091 39 R HN 0.462 nan 8.270 nan 0.000 0.540 40 S N 0.846 116.570 115.700 0.040 0.000 2.593 40 S HA 0.032 4.502 4.470 -0.000 0.000 0.300 40 S C 0.658 175.278 174.600 0.034 0.000 1.267 40 S CA 0.827 59.055 58.200 0.045 0.000 1.065 40 S CB 0.336 63.570 63.200 0.056 0.000 0.807 40 S HN 0.868 nan 8.310 nan 0.000 0.499 41 G N 3.320 112.137 108.800 0.029 0.000 2.334 41 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.279 41 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.279 41 G C -0.307 174.599 174.900 0.011 0.000 0.918 41 G CA 0.045 45.155 45.100 0.017 0.000 1.314 41 G HN 0.636 nan 8.290 nan 0.000 0.463 42 Q N -1.339 118.465 119.800 0.006 0.000 2.527 42 Q HA 0.602 4.942 4.340 -0.000 0.000 0.280 42 Q C -0.001 175.994 176.000 -0.009 0.000 0.977 42 Q CA -0.266 55.538 55.803 0.002 0.000 0.837 42 Q CB 1.941 30.687 28.738 0.012 0.000 1.454 42 Q HN 1.137 nan 8.270 nan 0.000 0.387 43 A N 2.391 125.202 122.820 -0.014 0.000 2.445 43 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 43 A C -2.187 175.390 177.584 -0.012 0.000 1.075 43 A CA -0.630 51.390 52.037 -0.029 0.000 0.777 43 A CB -0.440 18.544 19.000 -0.026 0.000 1.013 43 A HN 0.274 nan 8.150 nan 0.000 0.493 44 P HA 0.347 nan 4.420 nan 0.000 0.269 44 P C -0.864 176.503 177.300 0.110 0.000 1.215 44 P CA -0.064 63.049 63.100 0.022 0.000 0.780 44 P CB 0.702 32.334 31.700 -0.114 0.000 0.898 45 V N 2.568 122.619 119.914 0.228 0.000 2.876 45 V HA 0.273 4.393 4.120 -0.000 0.000 0.312 45 V C -0.360 175.958 176.094 0.373 0.000 1.085 45 V CA -0.930 61.514 62.300 0.240 0.000 0.945 45 V CB 2.119 34.013 31.823 0.118 0.000 1.017 45 V HN 0.345 nan 8.190 nan 0.000 0.428 46 L N 5.037 126.432 121.223 0.287 0.000 2.313 46 L HA 0.438 4.778 4.340 -0.000 0.000 0.282 46 L C 0.681 177.589 176.870 0.064 0.000 1.092 46 L CA 0.661 55.547 54.840 0.077 0.000 0.831 46 L CB 1.336 43.450 42.059 0.092 0.000 1.159 46 L HN 0.620 nan 8.230 nan 0.000 0.442 47 V N 3.214 123.172 119.914 0.073 0.000 3.502 47 V HA 0.489 4.609 4.120 -0.000 0.000 0.288 47 V C 0.092 176.280 176.094 0.157 0.000 1.461 47 V CA 0.131 62.500 62.300 0.115 0.000 1.029 47 V CB 0.360 32.300 31.823 0.196 0.000 0.843 47 V HN 0.410 nan 8.190 nan 0.000 0.438 48 V N 1.522 121.534 119.914 0.164 0.000 3.000 48 V HA 0.634 4.754 4.120 -0.000 0.000 0.300 48 V C -1.242 174.889 176.094 0.062 0.000 1.251 48 V CA -0.627 61.753 62.300 0.134 0.000 0.972 48 V CB 2.091 34.094 31.823 0.301 0.000 1.065 48 V HN 0.591 nan 8.190 nan 0.000 0.431 49 Y N -0.326 119.817 120.300 -0.261 0.000 2.597 49 Y HA 0.715 5.265 4.550 -0.000 0.000 0.340 49 Y C 0.005 175.521 175.900 -0.641 0.000 1.097 49 Y CA -1.462 56.160 58.100 -0.797 0.000 1.037 49 Y CB 1.297 39.377 38.460 -0.633 0.000 1.305 49 Y HN 0.729 nan 8.280 nan 0.000 0.463 50 E N 2.912 122.640 120.200 -0.787 0.000 2.183 50 E HA -0.329 4.021 4.350 -0.000 0.000 0.196 50 E C -0.383 176.226 176.600 0.015 0.000 1.364 50 E CA 0.971 57.111 56.400 -0.434 0.000 0.700 50 E CB -1.213 28.012 29.700 -0.793 0.000 1.106 50 E HN 0.856 nan 8.360 nan 0.000 0.347 51 D N -1.982 118.474 120.400 0.093 0.000 3.877 51 D HA -0.310 4.330 4.640 -0.000 0.000 0.210 51 D C 1.242 177.562 176.300 0.034 0.000 1.449 51 D CA 2.777 56.859 54.000 0.136 0.000 2.322 51 D CB -1.541 39.360 40.800 0.168 0.000 1.269 51 D HN 0.576 nan 8.370 nan 0.000 0.404 52 S N 0.194 115.846 115.700 -0.080 0.000 2.559 52 S HA 0.426 4.896 4.470 -0.000 0.000 0.226 52 S C 1.180 175.597 174.600 -0.305 0.000 1.030 52 S CA 0.307 58.426 58.200 -0.135 0.000 0.956 52 S CB 0.946 64.099 63.200 -0.080 0.000 0.900 52 S HN 0.578 nan 8.310 nan 0.000 0.510 53 G N 1.542 109.965 108.800 -0.629 0.000 2.647 53 G HA2 0.366 4.326 3.960 -0.000 0.000 0.234 53 G HA3 0.366 4.326 3.960 -0.000 0.000 0.234 53 G C -0.388 174.048 174.900 -0.774 0.000 1.252 53 G CA -0.454 43.947 45.100 -1.165 0.000 0.846 53 G HN 0.469 nan 8.290 nan 0.000 0.589 54 R N 1.639 121.898 120.500 -0.402 0.000 2.510 54 R HA 0.308 4.648 4.340 -0.000 0.000 0.287 54 R C -2.809 173.594 176.300 0.172 0.000 1.084 54 R CA -1.335 54.747 56.100 -0.030 0.000 0.934 54 R CB 1.982 32.266 30.300 -0.027 0.000 1.201 54 R HN 0.340 nan 8.270 nan 0.000 0.431 55 P HA -0.010 nan 4.420 nan 0.000 0.268 55 P C 0.123 177.467 177.300 0.073 0.000 1.208 55 P CA 0.042 63.234 63.100 0.152 0.000 0.777 55 P CB 0.814 32.573 31.700 0.098 0.000 0.875 56 S N 0.175 115.906 115.700 0.051 0.000 2.954 56 S HA 0.010 4.479 4.470 -0.000 0.000 0.234 56 S C 0.484 175.091 174.600 0.013 0.000 0.978 56 S CA 0.409 58.626 58.200 0.030 0.000 1.045 56 S CB -0.914 62.300 63.200 0.024 0.000 0.807 56 S HN 0.534 nan 8.310 nan 0.000 0.508 57 E N -0.064 120.138 120.200 0.003 0.000 2.702 57 E HA 0.242 4.592 4.350 -0.000 0.000 0.225 57 E C -0.690 175.881 176.600 -0.047 0.000 0.942 57 E CA -0.404 55.988 56.400 -0.014 0.000 1.210 57 E CB 0.510 30.203 29.700 -0.012 0.000 1.143 57 E HN 0.425 nan 8.360 nan 0.000 0.544 58 I N 3.573 124.112 120.570 -0.052 0.000 2.301 58 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 58 I C -2.308 173.771 176.117 -0.062 0.000 1.046 58 I CA -2.928 58.295 61.300 -0.128 0.000 1.282 58 I CB -0.153 37.790 38.000 -0.094 0.000 1.409 58 I HN -0.256 nan 8.210 nan 0.000 0.484 59 P HA -0.037 nan 4.420 nan 0.000 0.266 59 P C 0.962 178.346 177.300 0.139 0.000 1.186 59 P CA 0.129 63.269 63.100 0.068 0.000 0.767 59 P CB 0.815 32.595 31.700 0.133 0.000 0.820 60 E N 2.410 122.671 120.200 0.101 0.000 2.265 60 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 60 E C 1.627 178.289 176.600 0.103 0.000 0.996 60 E CA 0.650 57.100 56.400 0.084 0.000 0.832 60 E CB 0.005 29.733 29.700 0.045 0.000 0.756 60 E HN 0.344 nan 8.360 nan 0.000 0.491 61 R N -0.498 120.090 120.500 0.148 0.000 2.285 61 R HA -0.054 4.286 4.340 -0.000 0.000 0.213 61 R C -0.156 176.150 176.300 0.011 0.000 1.068 61 R CA 0.415 56.558 56.100 0.071 0.000 1.004 61 R CB -0.257 30.072 30.300 0.048 0.000 0.873 61 R HN -0.046 nan 8.270 nan 0.000 0.467 62 F N 1.786 121.707 119.950 -0.048 0.000 2.368 62 F HA 0.245 4.772 4.527 -0.000 0.000 0.362 62 F C 0.126 175.869 175.800 -0.096 0.000 1.137 62 F CA -0.730 57.224 58.000 -0.077 0.000 1.161 62 F CB 1.528 40.511 39.000 -0.028 0.000 1.265 62 F HN -0.080 nan 8.300 nan 0.000 0.530 63 S N 3.111 118.774 115.700 -0.062 0.000 2.448 63 S HA 0.682 5.152 4.470 -0.000 0.000 0.320 63 S C 0.141 174.658 174.600 -0.138 0.000 1.071 63 S CA -0.576 57.576 58.200 -0.080 0.000 1.113 63 S CB 0.235 63.379 63.200 -0.093 0.000 0.972 63 S HN 0.765 nan 8.310 nan 0.000 0.465 64 G N 3.011 111.753 108.800 -0.097 0.000 2.395 64 G HA2 0.585 4.545 3.960 -0.000 0.000 0.283 64 G HA3 0.585 4.545 3.960 -0.000 0.000 0.283 64 G C -0.459 174.412 174.900 -0.049 0.000 1.178 64 G CA -0.396 44.644 45.100 -0.099 0.000 0.837 64 G HN 1.048 nan 8.290 nan 0.000 0.518 65 S N -0.576 115.117 115.700 -0.012 0.000 2.625 65 S HA 0.849 5.318 4.470 -0.000 0.000 0.271 65 S C -0.699 173.951 174.600 0.083 0.000 1.161 65 S CA -0.648 57.561 58.200 0.015 0.000 0.820 65 S CB 2.012 65.197 63.200 -0.025 0.000 1.137 65 S HN 1.289 nan 8.310 nan 0.000 0.470 66 S N -0.248 115.494 115.700 0.069 0.000 2.588 66 S HA 0.846 5.316 4.470 -0.000 0.000 0.269 66 S C -1.776 172.854 174.600 0.050 0.000 1.157 66 S CA -0.120 58.133 58.200 0.089 0.000 0.824 66 S CB 1.495 64.763 63.200 0.114 0.000 1.126 66 S HN 1.697 nan 8.310 nan 0.000 0.464 67 S N 0.845 116.575 115.700 0.049 0.000 2.602 67 S HA 0.543 5.013 4.470 -0.000 0.000 0.301 67 S C 0.383 175.000 174.600 0.030 0.000 1.091 67 S CA 0.713 58.930 58.200 0.028 0.000 0.895 67 S CB 0.235 63.447 63.200 0.020 0.000 1.090 67 S HN 2.474 nan 8.310 nan 0.000 0.449 68 G N 3.690 112.502 108.800 0.018 0.000 2.646 68 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.324 68 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.324 68 G C 0.708 175.628 174.900 0.032 0.000 1.195 68 G CA 1.622 46.734 45.100 0.019 0.000 0.976 68 G HN 2.073 nan 8.290 nan 0.000 0.546 69 T N -2.202 112.377 114.554 0.042 0.000 3.266 69 T HA 0.654 5.003 4.350 -0.000 0.000 0.278 69 T C 0.091 174.832 174.700 0.069 0.000 1.010 69 T CA 0.688 62.823 62.100 0.058 0.000 0.909 69 T CB 0.450 69.351 68.868 0.056 0.000 1.122 69 T HN 0.584 nan 8.240 nan 0.000 0.536 70 K N 1.161 121.606 120.400 0.075 0.000 2.601 70 K HA 0.673 4.993 4.320 -0.000 0.000 0.249 70 K C -1.211 175.470 176.600 0.134 0.000 0.966 70 K CA -0.529 55.816 56.287 0.097 0.000 0.827 70 K CB 2.076 34.619 32.500 0.071 0.000 1.178 70 K HN 0.325 nan 8.250 nan 0.000 0.437 71 A N 2.252 125.199 122.820 0.212 0.000 2.309 71 A HA 0.591 4.911 4.320 -0.000 0.000 0.298 71 A C -0.559 177.263 177.584 0.395 0.000 1.165 71 A CA -0.228 52.006 52.037 0.329 0.000 0.821 71 A CB 0.895 20.147 19.000 0.419 0.000 1.102 71 A HN 0.545 nan 8.150 nan 0.000 0.500 72 T N 3.127 117.813 114.554 0.220 0.000 2.906 72 T HA 0.383 4.733 4.350 -0.000 0.000 0.302 72 T C -0.738 173.737 174.700 -0.375 0.000 1.002 72 T CA -0.283 61.792 62.100 -0.042 0.000 0.988 72 T CB 0.789 69.622 68.868 -0.059 0.000 0.972 72 T HN 0.611 nan 8.240 nan 0.000 0.447 73 L N 4.253 124.894 121.223 -0.971 0.000 2.278 73 L HA 0.535 4.875 4.340 -0.000 0.000 0.287 73 L C -0.204 176.266 176.870 -0.668 0.000 1.072 73 L CA 0.449 54.610 54.840 -1.130 0.000 0.819 73 L CB 0.320 41.253 42.059 -1.878 0.000 1.176 73 L HN 0.541 nan 8.230 nan 0.000 0.435 74 T N 7.119 121.397 114.554 -0.460 0.000 2.758 74 T HA 0.546 4.895 4.350 -0.000 0.000 0.285 74 T C 0.037 174.484 174.700 -0.421 0.000 0.981 74 T CA -0.046 61.832 62.100 -0.370 0.000 0.965 74 T CB 0.470 69.191 68.868 -0.245 0.000 0.927 74 T HN 0.457 nan 8.240 nan 0.000 0.448 75 I N 3.072 123.343 120.570 -0.498 0.000 2.354 75 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 75 I C 0.446 176.315 176.117 -0.414 0.000 1.007 75 I CA -0.496 60.413 61.300 -0.653 0.000 1.167 75 I CB 1.262 38.718 38.000 -0.907 0.000 1.320 75 I HN 0.534 nan 8.210 nan 0.000 0.458 76 S N 3.621 119.133 115.700 -0.313 0.000 2.652 76 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 76 S C 0.916 175.427 174.600 -0.148 0.000 1.243 76 S CA -0.157 57.931 58.200 -0.187 0.000 0.999 76 S CB 1.444 64.568 63.200 -0.125 0.000 0.973 76 S HN 1.011 nan 8.310 nan 0.000 0.544 77 G N 1.038 109.781 108.800 -0.094 0.000 2.395 77 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.292 77 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.292 77 G C 0.271 175.140 174.900 -0.052 0.000 0.953 77 G CA -0.001 45.066 45.100 -0.055 0.000 1.207 77 G HN 1.211 nan 8.290 nan 0.000 0.503 78 A N 0.170 122.944 122.820 -0.078 0.000 2.587 78 A HA 0.420 4.740 4.320 -0.000 0.000 0.235 78 A C 0.771 178.358 177.584 0.006 0.000 1.044 78 A CA 0.681 52.681 52.037 -0.062 0.000 0.754 78 A CB 0.313 19.273 19.000 -0.065 0.000 0.968 78 A HN 0.653 nan 8.150 nan 0.000 0.509 79 Q N 1.337 121.167 119.800 0.050 0.000 2.297 79 Q HA 0.356 4.695 4.340 -0.000 0.000 0.269 79 Q C 1.100 177.156 176.000 0.093 0.000 1.051 79 Q CA -0.824 55.026 55.803 0.079 0.000 0.869 79 Q CB 1.486 30.291 28.738 0.112 0.000 1.346 79 Q HN 0.460 nan 8.270 nan 0.000 0.457 80 V N 0.995 120.960 119.914 0.087 0.000 2.720 80 V HA -0.249 3.871 4.120 -0.000 0.000 0.256 80 V C 2.071 178.230 176.094 0.108 0.000 1.082 80 V CA 2.309 64.665 62.300 0.094 0.000 1.101 80 V CB -0.620 31.252 31.823 0.081 0.000 0.693 80 V HN 0.780 nan 8.190 nan 0.000 0.479 81 E N -0.349 119.921 120.200 0.117 0.000 2.371 81 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 81 E C 0.918 177.627 176.600 0.181 0.000 1.012 81 E CA 0.912 57.388 56.400 0.127 0.000 0.860 81 E CB -0.230 29.538 29.700 0.114 0.000 0.811 81 E HN 0.534 nan 8.360 nan 0.000 0.502 82 D N 1.765 122.302 120.400 0.228 0.000 2.363 82 D HA -0.065 4.575 4.640 -0.000 0.000 0.226 82 D C 0.057 176.554 176.300 0.329 0.000 1.020 82 D CA 0.403 54.617 54.000 0.356 0.000 0.892 82 D CB -0.093 40.891 40.800 0.307 0.000 0.900 82 D HN 0.385 nan 8.370 nan 0.000 0.531 83 E N 0.787 121.111 120.200 0.207 0.000 2.159 83 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 83 E C -0.541 176.135 176.600 0.126 0.000 1.138 83 E CA -0.323 56.176 56.400 0.166 0.000 0.915 83 E CB 0.236 30.009 29.700 0.121 0.000 1.028 83 E HN 0.124 nan 8.360 nan 0.000 0.423 84 A N 4.532 127.419 122.820 0.112 0.000 2.457 84 A HA 0.313 4.633 4.320 -0.000 0.000 0.305 84 A C -1.516 176.009 177.584 -0.098 0.000 1.110 84 A CA -0.909 51.103 52.037 -0.042 0.000 0.616 84 A CB 1.089 19.985 19.000 -0.173 0.000 1.371 84 A HN 0.590 nan 8.150 nan 0.000 0.525 85 D N 0.123 120.430 120.400 -0.155 0.000 2.177 85 D HA 0.567 5.207 4.640 -0.000 0.000 0.247 85 D C -1.584 174.574 176.300 -0.236 0.000 1.063 85 D CA 0.638 54.572 54.000 -0.112 0.000 0.867 85 D CB 1.155 41.946 40.800 -0.016 0.000 1.168 85 D HN 0.361 nan 8.370 nan 0.000 0.445 86 Y N 1.259 121.576 120.300 0.027 0.000 2.364 86 Y HA 0.320 4.870 4.550 -0.000 0.000 0.340 86 Y C -0.452 175.533 175.900 0.141 0.000 0.975 86 Y CA -0.801 57.448 58.100 0.249 0.000 1.089 86 Y CB 1.255 39.913 38.460 0.330 0.000 1.192 86 Y HN 0.256 nan 8.280 nan 0.000 0.454 87 Y N 1.474 122.096 120.300 0.537 0.000 2.468 87 Y HA 0.596 5.146 4.550 -0.000 0.000 0.342 87 Y C 0.052 176.081 175.900 0.215 0.000 1.021 87 Y CA -1.533 56.804 58.100 0.396 0.000 1.079 87 Y CB 1.432 40.134 38.460 0.404 0.000 1.226 87 Y HN 0.706 nan 8.280 nan 0.000 0.460 88 c N 0.998 119.619 118.600 0.036 0.000 2.391 88 c HA 0.814 5.384 4.570 -0.000 0.000 0.339 88 c C -0.908 173.169 174.090 -0.022 0.000 1.205 88 c CA -1.204 54.843 56.329 -0.470 0.000 1.937 88 c CB 0.249 42.166 42.510 -0.988 0.000 2.341 88 c HN 0.826 nan 8.230 nan 0.000 0.516 89 Y N 1.583 121.778 120.300 -0.176 0.000 2.536 89 Y HA 0.769 5.319 4.550 -0.000 0.000 0.347 89 Y C -0.046 175.776 175.900 -0.131 0.000 1.000 89 Y CA 0.376 58.318 58.100 -0.263 0.000 1.051 89 Y CB 1.919 40.212 38.460 -0.278 0.000 1.259 89 Y HN 1.231 nan 8.280 nan 0.000 0.468 90 S N 2.264 117.357 115.700 -1.011 0.000 2.682 90 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 90 S C -2.481 171.710 174.600 -0.682 0.000 1.207 90 S CA -0.143 57.727 58.200 -0.552 0.000 0.987 90 S CB 0.417 63.554 63.200 -0.105 0.000 1.263 90 S HN 0.982 nan 8.310 nan 0.000 0.494 91 D N 0.487 120.717 120.400 -0.285 0.000 2.736 91 D HA 0.533 5.172 4.640 -0.000 0.000 0.223 91 D C 0.360 176.537 176.300 -0.204 0.000 1.231 91 D CA -0.736 53.131 54.000 -0.222 0.000 0.818 91 D CB 0.411 41.105 40.800 -0.177 0.000 1.587 91 D HN 0.822 nan 8.370 nan 0.000 0.463 92 I N -0.849 119.599 120.570 -0.202 0.000 3.495 92 I HA 0.027 4.196 4.170 -0.000 0.000 0.273 92 I C 1.047 177.021 176.117 -0.237 0.000 1.313 92 I CA -0.279 60.820 61.300 -0.335 0.000 1.313 92 I CB 0.169 38.077 38.000 -0.153 0.000 1.355 92 I HN 0.542 nan 8.210 nan 0.000 0.623 93 S N 0.784 116.338 115.700 -0.243 0.000 2.881 93 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 93 S C 0.405 174.968 174.600 -0.062 0.000 0.965 93 S CA 0.374 58.489 58.200 -0.142 0.000 0.998 93 S CB -1.087 62.033 63.200 -0.132 0.000 0.795 93 S HN 0.908 nan 8.310 nan 0.000 0.518 94 N N -0.993 117.694 118.700 -0.022 0.000 2.065 94 N HA 0.143 4.883 4.740 -0.000 0.000 0.266 94 N C -0.780 174.779 175.510 0.082 0.000 1.109 94 N CA -0.158 52.918 53.050 0.044 0.000 0.763 94 N CB 0.207 38.744 38.487 0.083 0.000 1.660 94 N HN 0.338 nan 8.380 nan 0.000 0.603 95 Y N 0.134 120.398 120.300 -0.061 0.000 2.058 95 Y HA -0.014 4.536 4.550 -0.000 0.000 0.311 95 Y C -2.857 172.982 175.900 -0.102 0.000 1.379 95 Y CA -1.395 56.672 58.100 -0.055 0.000 1.864 95 Y CB -0.465 37.973 38.460 -0.035 0.000 1.185 95 Y HN -0.050 nan 8.280 nan 0.000 0.443 96 P HA 0.279 nan 4.420 nan 0.000 0.267 96 P C -0.544 176.627 177.300 -0.215 0.000 1.200 96 P CA 0.257 63.223 63.100 -0.223 0.000 0.772 96 P CB 1.453 33.114 31.700 -0.064 0.000 0.855 97 L N 2.480 123.407 121.223 -0.494 0.000 2.235 97 L HA 0.650 4.990 4.340 -0.000 0.000 0.260 97 L C -0.469 176.133 176.870 -0.447 0.000 1.025 97 L CA -0.708 53.976 54.840 -0.260 0.000 0.836 97 L CB 1.190 43.199 42.059 -0.083 0.000 1.395 97 L HN 0.244 nan 8.230 nan 0.000 0.443 98 F N -0.865 119.078 119.950 -0.013 0.000 2.628 98 F HA 0.564 5.090 4.527 -0.000 0.000 0.309 98 F C 0.444 176.287 175.800 0.073 0.000 1.108 98 F CA -0.768 57.266 58.000 0.057 0.000 0.971 98 F CB 1.774 40.812 39.000 0.064 0.000 1.279 98 F HN 0.372 nan 8.300 nan 0.000 0.441 99 G N 0.486 109.493 108.800 0.344 0.000 2.572 99 G HA2 0.407 4.367 3.960 -0.000 0.000 0.261 99 G HA3 0.407 4.367 3.960 -0.000 0.000 0.261 99 G C 0.972 176.024 174.900 0.253 0.000 1.197 99 G CA -0.126 45.093 45.100 0.199 0.000 0.870 99 G HN 0.988 nan 8.290 nan 0.000 0.548 100 G N -0.908 107.971 108.800 0.132 0.000 2.498 100 G HA2 0.417 4.377 3.960 -0.000 0.000 0.219 100 G HA3 0.417 4.377 3.960 -0.000 0.000 0.219 100 G C 1.059 175.997 174.900 0.063 0.000 1.119 100 G CA 1.043 46.211 45.100 0.114 0.000 0.766 100 G HN 2.039 nan 8.290 nan 0.000 0.552 101 G N -2.318 106.448 108.800 -0.056 0.000 2.675 101 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 101 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 101 G C -0.603 174.178 174.900 -0.198 0.000 1.215 101 G CA -0.362 44.452 45.100 -0.476 0.000 0.777 101 G HN 0.702 nan 8.290 nan 0.000 0.638 102 T N 1.070 115.532 114.554 -0.154 0.000 2.886 102 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 102 T C -0.178 174.542 174.700 0.034 0.000 1.012 102 T CA -0.640 61.463 62.100 0.004 0.000 0.982 102 T CB 1.940 70.875 68.868 0.111 0.000 1.018 102 T HN 0.748 nan 8.240 nan 0.000 0.451 103 K N 2.516 122.929 120.400 0.021 0.000 2.211 103 K HA 0.634 4.954 4.320 -0.000 0.000 0.275 103 K C -1.312 175.323 176.600 0.058 0.000 1.024 103 K CA -0.857 55.448 56.287 0.030 0.000 0.887 103 K CB 0.541 33.029 32.500 -0.020 0.000 1.084 103 K HN 0.400 nan 8.250 nan 0.000 0.463 104 L N 3.315 124.613 121.223 0.124 0.000 2.313 104 L HA 0.552 4.892 4.340 -0.000 0.000 0.283 104 L C -1.012 175.895 176.870 0.062 0.000 1.013 104 L CA 0.336 55.242 54.840 0.110 0.000 0.816 104 L CB 1.695 43.896 42.059 0.236 0.000 1.236 104 L HN 0.729 nan 8.230 nan 0.000 0.419 105 S N 2.873 118.573 115.700 0.000 0.000 2.726 105 S HA 0.773 5.243 4.470 -0.000 0.000 0.308 105 S C 0.252 174.869 174.600 0.029 0.000 1.115 105 S CA -0.158 58.029 58.200 -0.022 0.000 0.965 105 S CB 1.921 65.031 63.200 -0.150 0.000 1.145 105 S HN 0.597 nan 8.310 nan 0.000 0.532 106 V N -1.405 118.557 119.914 0.081 0.000 4.822 106 V HA 0.868 4.988 4.120 -0.000 0.000 0.163 106 V C 0.467 176.674 176.094 0.188 0.000 0.972 106 V CA 0.263 62.635 62.300 0.121 0.000 1.430 106 V CB -0.504 31.390 31.823 0.119 0.000 2.168 106 V HN 0.926 nan 8.190 nan 0.000 0.434 107 G N -0.240 108.696 108.800 0.227 0.000 2.662 107 G HA2 0.697 4.657 3.960 -0.000 0.000 0.302 107 G HA3 0.697 4.657 3.960 -0.000 0.000 0.302 107 G C -1.414 173.530 174.900 0.074 0.000 1.389 107 G CA -0.251 44.957 45.100 0.179 0.000 0.998 107 G HN 0.771 nan 8.290 nan 0.000 0.502 108 Q N 0.239 119.993 119.800 -0.076 0.000 3.044 108 Q HA 0.195 4.535 4.340 -0.000 0.000 0.299 108 Q C -2.926 172.926 176.000 -0.246 0.000 0.896 108 Q CA -0.971 54.629 55.803 -0.339 0.000 0.802 108 Q CB 2.017 30.184 28.738 -0.952 0.000 1.649 108 Q HN 0.531 nan 8.270 nan 0.000 0.483 109 P HA 0.097 nan 4.420 nan 0.000 0.276 109 P C -1.081 176.211 177.300 -0.013 0.000 1.264 109 P CA 0.033 63.086 63.100 -0.078 0.000 0.769 109 P CB 0.405 32.068 31.700 -0.062 0.000 0.840 110 K N 3.010 123.476 120.400 0.110 0.000 2.258 110 K HA 0.176 4.496 4.320 -0.000 0.000 0.266 110 K C -0.003 176.724 176.600 0.212 0.000 1.204 110 K CA -0.170 56.262 56.287 0.243 0.000 1.206 110 K CB -0.447 32.165 32.500 0.186 0.000 0.854 110 K HN 0.536 nan 8.250 nan 0.000 0.453 111 A N 3.374 126.345 122.820 0.253 0.000 2.304 111 A HA 0.642 4.962 4.320 -0.000 0.000 0.301 111 A C -0.376 177.305 177.584 0.161 0.000 1.132 111 A CA -0.508 51.631 52.037 0.171 0.000 0.819 111 A CB 1.185 20.257 19.000 0.120 0.000 1.094 111 A HN 0.804 nan 8.150 nan 0.000 0.492 112 A N 2.705 125.576 122.820 0.085 0.000 2.304 112 A HA 0.734 5.054 4.320 -0.000 0.000 0.301 112 A C -2.381 175.190 177.584 -0.022 0.000 1.132 112 A CA -1.723 50.323 52.037 0.015 0.000 0.819 112 A CB 0.056 19.081 19.000 0.042 0.000 1.094 112 A HN 0.663 nan 8.150 nan 0.000 0.492 113 P HA 0.166 nan 4.420 nan 0.000 0.276 113 P C -0.619 176.667 177.300 -0.023 0.000 1.230 113 P CA -0.017 63.059 63.100 -0.040 0.000 0.776 113 P CB 1.019 32.548 31.700 -0.285 0.000 0.888 114 S N 2.121 117.839 115.700 0.030 0.000 2.404 114 S HA 0.283 4.753 4.470 -0.000 0.000 0.309 114 S C 0.296 174.879 174.600 -0.028 0.000 1.076 114 S CA -0.567 57.633 58.200 0.000 0.000 1.095 114 S CB 0.157 63.370 63.200 0.023 0.000 0.972 114 S HN 0.215 nan 8.310 nan 0.000 0.484 115 V N 3.835 123.706 119.914 -0.073 0.000 2.472 115 V HA 0.558 4.677 4.120 -0.000 0.000 0.290 115 V C 0.279 176.295 176.094 -0.130 0.000 1.037 115 V CA -0.415 61.819 62.300 -0.111 0.000 0.908 115 V CB 1.737 33.472 31.823 -0.147 0.000 0.985 115 V HN 0.783 nan 8.190 nan 0.000 0.454 116 T N 5.696 120.152 114.554 -0.163 0.000 2.937 116 T HA 0.515 4.865 4.350 -0.000 0.000 0.297 116 T C -1.080 173.421 174.700 -0.332 0.000 0.991 116 T CA -0.314 61.627 62.100 -0.264 0.000 0.990 116 T CB 1.424 70.119 68.868 -0.288 0.000 0.991 116 T HN 0.398 nan 8.240 nan 0.000 0.440 117 L N 4.049 125.056 121.223 -0.360 0.000 2.322 117 L HA 0.780 5.120 4.340 -0.000 0.000 0.281 117 L C -1.719 174.958 176.870 -0.322 0.000 1.014 117 L CA -0.685 54.010 54.840 -0.242 0.000 0.815 117 L CB 0.471 42.464 42.059 -0.110 0.000 1.247 117 L HN 0.502 nan 8.230 nan 0.000 0.421 118 F N 6.176 126.140 119.950 0.024 0.000 2.495 118 F HA 0.681 5.208 4.527 -0.000 0.000 0.327 118 F C -2.010 173.759 175.800 -0.052 0.000 1.103 118 F CA -1.879 56.118 58.000 -0.004 0.000 0.949 118 F CB 1.600 40.590 39.000 -0.016 0.000 1.142 118 F HN 0.419 nan 8.300 nan 0.000 0.457 119 P HA 0.329 nan 4.420 nan 0.000 0.281 119 P C -2.843 174.272 177.300 -0.308 0.000 1.264 119 P CA -2.057 60.929 63.100 -0.190 0.000 0.824 119 P CB 0.828 32.509 31.700 -0.031 0.000 1.092 120 P HA 0.038 nan 4.420 nan 0.000 0.268 120 P C 0.049 177.173 177.300 -0.293 0.000 1.205 120 P CA 0.384 63.190 63.100 -0.491 0.000 0.771 120 P CB 0.091 31.351 31.700 -0.733 0.000 0.858 121 S N 0.765 116.360 115.700 -0.175 0.000 2.548 121 S HA 0.084 4.554 4.470 -0.000 0.000 0.277 121 S C 1.501 176.063 174.600 -0.063 0.000 1.315 121 S CA -0.002 58.140 58.200 -0.096 0.000 1.050 121 S CB 0.571 63.717 63.200 -0.090 0.000 0.918 121 S HN 0.522 nan 8.310 nan 0.000 0.497 122 S N 1.366 117.059 115.700 -0.012 0.000 2.407 122 S HA -0.291 4.179 4.470 -0.000 0.000 0.235 122 S C 1.511 176.111 174.600 0.000 0.000 1.036 122 S CA 1.463 59.675 58.200 0.020 0.000 1.013 122 S CB -0.716 62.508 63.200 0.040 0.000 0.820 122 S HN 0.861 nan 8.310 nan 0.000 0.476 123 E N 1.147 121.336 120.200 -0.017 0.000 2.077 123 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 123 E C 2.209 178.790 176.600 -0.032 0.000 0.989 123 E CA 1.231 57.618 56.400 -0.022 0.000 0.800 123 E CB -0.214 29.468 29.700 -0.030 0.000 0.746 123 E HN 0.817 nan 8.360 nan 0.000 0.452 124 E N 0.152 120.321 120.200 -0.052 0.000 2.274 124 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 124 E C 2.073 178.643 176.600 -0.050 0.000 0.996 124 E CA 0.272 56.636 56.400 -0.061 0.000 0.840 124 E CB 0.084 29.729 29.700 -0.090 0.000 0.772 124 E HN 0.312 nan 8.360 nan 0.000 0.491 125 L N 0.625 121.826 121.223 -0.037 0.000 2.056 125 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 125 L C 2.630 179.504 176.870 0.007 0.000 1.078 125 L CA 0.806 55.643 54.840 -0.005 0.000 0.749 125 L CB -0.351 41.729 42.059 0.036 0.000 0.901 125 L HN 0.136 nan 8.230 nan 0.000 0.433 126 Q N -0.104 119.699 119.800 0.005 0.000 2.368 126 Q HA -0.153 4.187 4.340 -0.000 0.000 0.210 126 Q C 1.910 177.909 176.000 -0.002 0.000 0.982 126 Q CA 1.411 57.218 55.803 0.006 0.000 0.884 126 Q CB -0.204 28.536 28.738 0.003 0.000 0.933 126 Q HN 0.513 nan 8.270 nan 0.000 0.460 127 A N 0.228 123.041 122.820 -0.012 0.000 2.307 127 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 127 A C 0.525 178.100 177.584 -0.015 0.000 1.228 127 A CA 0.312 52.339 52.037 -0.017 0.000 0.857 127 A CB -0.319 18.664 19.000 -0.028 0.000 0.897 127 A HN 0.482 nan 8.150 nan 0.000 0.495 128 N N -1.130 117.566 118.700 -0.006 0.000 2.740 128 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 128 N C -0.644 174.860 175.510 -0.011 0.000 1.062 128 N CA 1.429 54.479 53.050 0.000 0.000 0.704 128 N CB -1.079 37.409 38.487 0.002 0.000 0.968 128 N HN 0.653 nan 8.380 nan 0.000 0.547 129 K N -0.720 119.665 120.400 -0.025 0.000 2.532 129 K HA 0.822 5.142 4.320 -0.000 0.000 0.265 129 K C -1.494 175.062 176.600 -0.074 0.000 0.948 129 K CA -0.394 55.864 56.287 -0.047 0.000 0.842 129 K CB 1.975 34.441 32.500 -0.058 0.000 1.392 129 K HN 0.122 nan 8.250 nan 0.000 0.436 130 A N 1.204 123.961 122.820 -0.105 0.000 2.398 130 A HA 0.694 5.014 4.320 -0.000 0.000 0.301 130 A C -1.193 176.258 177.584 -0.221 0.000 1.041 130 A CA -0.545 51.380 52.037 -0.188 0.000 0.711 130 A CB 1.715 20.610 19.000 -0.175 0.000 1.240 130 A HN 0.457 nan 8.150 nan 0.000 0.420 131 T N 2.612 117.016 114.554 -0.250 0.000 2.928 131 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 131 T C -1.070 173.500 174.700 -0.217 0.000 1.000 131 T CA -0.243 61.736 62.100 -0.201 0.000 0.989 131 T CB 0.782 69.593 68.868 -0.095 0.000 1.005 131 T HN 0.403 nan 8.240 nan 0.000 0.442 132 L N 3.532 124.603 121.223 -0.253 0.000 2.282 132 L HA 0.580 4.920 4.340 -0.000 0.000 0.288 132 L C -0.223 176.661 176.870 0.023 0.000 1.033 132 L CA -0.521 54.228 54.840 -0.152 0.000 0.807 132 L CB 1.502 43.450 42.059 -0.185 0.000 1.209 132 L HN 0.393 nan 8.230 nan 0.000 0.423 133 V N 2.276 122.273 119.914 0.139 0.000 2.370 133 V HA 0.318 4.438 4.120 -0.000 0.000 0.283 133 V C -0.329 175.847 176.094 0.137 0.000 1.023 133 V CA -0.543 61.796 62.300 0.065 0.000 0.857 133 V CB 1.548 33.460 31.823 0.148 0.000 0.985 133 V HN 0.862 nan 8.190 nan 0.000 0.443 134 c N 7.560 126.184 118.600 0.040 0.000 2.293 134 c HA 0.625 5.195 4.570 -0.000 0.000 0.323 134 c C -0.207 173.829 174.090 -0.089 0.000 1.240 134 c CA -0.649 55.667 56.329 -0.021 0.000 1.497 134 c CB -0.722 41.733 42.510 -0.093 0.000 2.171 134 c HN 0.845 nan 8.230 nan 0.000 0.465 135 L N 7.338 128.526 121.223 -0.058 0.000 2.272 135 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 135 L C -0.268 176.587 176.870 -0.024 0.000 1.032 135 L CA -0.249 54.582 54.840 -0.015 0.000 0.810 135 L CB 1.047 43.138 42.059 0.053 0.000 1.205 135 L HN 0.528 nan 8.230 nan 0.000 0.422 136 I N 2.418 122.996 120.570 0.013 0.000 2.330 136 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 136 I C 0.153 176.403 176.117 0.221 0.000 1.001 136 I CA 0.076 61.386 61.300 0.016 0.000 1.193 136 I CB 1.709 39.623 38.000 -0.142 0.000 1.345 136 I HN 0.514 nan 8.210 nan 0.000 0.461 137 S N 3.379 119.200 115.700 0.201 0.000 2.638 137 S HA 0.339 4.809 4.470 -0.000 0.000 0.302 137 S C -0.273 174.474 174.600 0.244 0.000 1.096 137 S CA -0.449 57.885 58.200 0.224 0.000 0.953 137 S CB 0.997 64.260 63.200 0.105 0.000 1.107 137 S HN 0.767 nan 8.310 nan 0.000 0.503 138 D N 1.066 121.537 120.400 0.119 0.000 2.737 138 D HA -0.182 4.457 4.640 -0.000 0.000 0.233 138 D C -0.414 175.947 176.300 0.102 0.000 1.155 138 D CA 1.227 55.261 54.000 0.057 0.000 0.667 138 D CB -1.638 39.191 40.800 0.047 0.000 1.060 138 D HN 0.382 nan 8.370 nan 0.000 0.427 139 F N -0.999 118.964 119.950 0.020 0.000 2.432 139 F HA 0.727 5.254 4.527 -0.000 0.000 0.329 139 F C -0.439 175.469 175.800 0.180 0.000 1.076 139 F CA -1.457 56.495 58.000 -0.080 0.000 1.018 139 F CB 1.167 39.924 39.000 -0.404 0.000 1.201 139 F HN -0.098 nan 8.300 nan 0.000 0.489 140 Y N 2.625 123.031 120.300 0.177 0.000 2.480 140 Y HA 0.464 5.014 4.550 -0.000 0.000 0.329 140 Y C -2.913 173.212 175.900 0.376 0.000 1.127 140 Y CA -2.523 55.722 58.100 0.242 0.000 1.037 140 Y CB 2.328 40.884 38.460 0.161 0.000 1.320 140 Y HN 0.562 nan 8.280 nan 0.000 0.446 141 P HA 0.144 nan 4.420 nan 0.000 0.273 141 P C 0.003 177.051 177.300 -0.420 0.000 1.250 141 P CA -0.019 62.644 63.100 -0.727 0.000 0.793 141 P CB 0.790 32.175 31.700 -0.525 0.000 1.011 142 G N -0.056 108.065 108.800 -1.130 0.000 2.924 142 G HA2 0.398 4.358 3.960 -0.000 0.000 0.273 142 G HA3 0.398 4.358 3.960 -0.000 0.000 0.273 142 G C -0.065 174.630 174.900 -0.340 0.000 0.734 142 G CA 0.058 44.369 45.100 -1.315 0.000 2.065 142 G HN 0.702 nan 8.290 nan 0.000 0.580 143 A N 1.052 123.945 122.820 0.121 0.000 2.500 143 A HA 0.646 4.966 4.320 -0.000 0.000 0.288 143 A C -0.494 177.171 177.584 0.133 0.000 1.045 143 A CA -0.225 51.861 52.037 0.080 0.000 0.830 143 A CB 0.974 19.938 19.000 -0.060 0.000 1.337 143 A HN 1.517 nan 8.150 nan 0.000 0.400 144 V N -0.994 118.934 119.914 0.025 0.000 3.141 144 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 144 V C -0.329 175.718 176.094 -0.078 0.000 1.157 144 V CA -0.699 61.541 62.300 -0.100 0.000 1.041 144 V CB 1.621 33.195 31.823 -0.415 0.000 1.071 144 V HN 0.810 nan 8.190 nan 0.000 0.441 145 T N 1.107 115.606 114.554 -0.091 0.000 2.886 145 T HA 0.717 5.067 4.350 -0.000 0.000 0.292 145 T C -1.055 173.591 174.700 -0.091 0.000 1.012 145 T CA -0.326 61.737 62.100 -0.063 0.000 0.982 145 T CB 1.636 70.475 68.868 -0.048 0.000 1.018 145 T HN 0.814 nan 8.240 nan 0.000 0.451 146 V N 2.581 122.458 119.914 -0.062 0.000 2.487 146 V HA 0.852 4.972 4.120 -0.000 0.000 0.298 146 V C -0.196 175.858 176.094 -0.066 0.000 1.028 146 V CA -0.885 61.349 62.300 -0.111 0.000 0.860 146 V CB 1.438 33.211 31.823 -0.084 0.000 0.991 146 V HN 1.053 nan 8.190 nan 0.000 0.427 147 A N 4.285 127.013 122.820 -0.152 0.000 2.343 147 A HA 0.852 5.172 4.320 -0.000 0.000 0.316 147 A C -1.510 175.982 177.584 -0.154 0.000 1.104 147 A CA -0.507 51.496 52.037 -0.056 0.000 0.768 147 A CB 0.892 19.870 19.000 -0.036 0.000 1.213 147 A HN 0.769 nan 8.150 nan 0.000 0.456 148 W N 1.679 122.996 121.300 0.029 0.000 2.512 148 W HA 0.617 5.277 4.660 -0.000 0.000 0.335 148 W C 0.093 176.642 176.519 0.051 0.000 1.088 148 W CA -0.282 57.096 57.345 0.055 0.000 1.236 148 W CB 1.591 31.101 29.460 0.085 0.000 1.307 148 W HN 0.364 nan 8.180 nan 0.000 0.567 149 K N 2.060 122.631 120.400 0.284 0.000 2.471 149 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 149 K C -1.012 175.601 176.600 0.023 0.000 0.938 149 K CA -0.881 55.481 56.287 0.126 0.000 0.796 149 K CB 1.955 34.483 32.500 0.045 0.000 1.161 149 K HN 0.501 nan 8.250 nan 0.000 0.425 150 A N 3.135 125.875 122.820 -0.133 0.000 2.478 150 A HA 0.323 4.643 4.320 -0.000 0.000 0.327 150 A C -0.257 177.175 177.584 -0.253 0.000 1.431 150 A CA -0.132 51.561 52.037 -0.573 0.000 1.014 150 A CB -0.156 18.525 19.000 -0.532 0.000 1.143 150 A HN 0.822 nan 8.150 nan 0.000 0.532 151 D N 1.732 121.984 120.400 -0.248 0.000 2.772 151 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 151 D C 0.696 176.973 176.300 -0.038 0.000 1.143 151 D CA 1.676 55.627 54.000 -0.081 0.000 0.700 151 D CB -1.505 39.292 40.800 -0.006 0.000 1.076 151 D HN 0.928 nan 8.370 nan 0.000 0.430 152 S N -2.873 112.806 115.700 -0.034 0.000 2.659 152 S HA -0.207 4.263 4.470 -0.000 0.000 0.264 152 S C 0.343 174.941 174.600 -0.003 0.000 1.310 152 S CA 1.141 59.333 58.200 -0.014 0.000 1.262 152 S CB -0.850 62.343 63.200 -0.012 0.000 1.548 152 S HN 0.601 nan 8.310 nan 0.000 0.657 153 S N 2.606 118.306 115.700 -0.000 0.000 2.593 153 S HA 0.701 5.170 4.470 -0.000 0.000 0.297 153 S C -2.510 172.107 174.600 0.029 0.000 1.112 153 S CA -1.587 56.623 58.200 0.017 0.000 1.043 153 S CB 1.428 64.646 63.200 0.030 0.000 1.054 153 S HN 0.195 nan 8.310 nan 0.000 0.516 154 P HA 0.562 nan 4.420 nan 0.000 0.279 154 P C -1.039 176.310 177.300 0.081 0.000 1.276 154 P CA -0.605 62.536 63.100 0.067 0.000 0.801 154 P CB 0.565 32.300 31.700 0.057 0.000 1.127 155 I N -4.332 116.306 120.570 0.113 0.000 2.787 155 I HA 0.446 4.616 4.170 -0.000 0.000 0.294 155 I C -0.051 176.135 176.117 0.115 0.000 1.365 155 I CA -0.983 60.381 61.300 0.107 0.000 1.029 155 I CB 2.436 40.508 38.000 0.120 0.000 1.313 155 I HN 0.104 nan 8.210 nan 0.000 0.431 156 K N 2.968 123.416 120.400 0.080 0.000 2.436 156 K HA 0.521 4.841 4.320 -0.000 0.000 0.198 156 K C 0.629 177.254 176.600 0.041 0.000 1.174 156 K CA 0.566 56.897 56.287 0.073 0.000 0.951 156 K CB 0.981 33.519 32.500 0.063 0.000 1.040 156 K HN 0.807 nan 8.250 nan 0.000 0.536 157 A N 0.618 123.457 122.820 0.031 0.000 2.484 157 A HA 0.474 4.794 4.320 -0.000 0.000 0.268 157 A C 0.839 178.410 177.584 -0.022 0.000 1.114 157 A CA 0.706 52.749 52.037 0.011 0.000 0.780 157 A CB -0.776 18.235 19.000 0.018 0.000 1.061 157 A HN 0.582 nan 8.150 nan 0.000 0.505 158 G N 1.291 110.065 108.800 -0.043 0.000 2.138 158 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.193 158 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.193 158 G C -0.121 174.684 174.900 -0.158 0.000 0.998 158 G CA -0.070 44.973 45.100 -0.096 0.000 0.668 158 G HN 1.415 nan 8.290 nan 0.000 0.516 159 V N 0.885 120.739 119.914 -0.100 0.000 2.417 159 V HA 0.708 4.827 4.120 -0.000 0.000 0.291 159 V C -0.482 175.626 176.094 0.024 0.000 1.024 159 V CA -0.904 61.338 62.300 -0.097 0.000 0.861 159 V CB 1.840 33.663 31.823 -0.001 0.000 0.985 159 V HN 0.231 nan 8.190 nan 0.000 0.436 160 E N 2.621 122.865 120.200 0.073 0.000 2.220 160 E HA 0.478 4.828 4.350 -0.000 0.000 0.256 160 E C -0.818 175.918 176.600 0.228 0.000 0.881 160 E CA -0.320 56.156 56.400 0.127 0.000 0.766 160 E CB 2.279 32.032 29.700 0.089 0.000 1.187 160 E HN 0.658 nan 8.360 nan 0.000 0.419 161 T N 1.693 116.363 114.554 0.194 0.000 2.829 161 T HA 0.397 4.747 4.350 -0.000 0.000 0.280 161 T C 0.525 175.326 174.700 0.168 0.000 0.999 161 T CA -0.670 61.551 62.100 0.200 0.000 0.983 161 T CB 1.402 70.372 68.868 0.169 0.000 0.968 161 T HN 0.466 nan 8.240 nan 0.000 0.446 162 T N 0.337 114.999 114.554 0.180 0.000 2.732 162 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 162 T C 0.360 175.146 174.700 0.143 0.000 0.993 162 T CA -0.549 61.647 62.100 0.160 0.000 0.966 162 T CB 0.452 69.426 68.868 0.177 0.000 1.047 162 T HN 0.395 nan 8.240 nan 0.000 0.527 163 T N 2.546 117.183 114.554 0.138 0.000 2.837 163 T HA 0.457 4.807 4.350 -0.000 0.000 0.285 163 T C -2.416 172.396 174.700 0.188 0.000 0.984 163 T CA -0.948 61.235 62.100 0.140 0.000 1.049 163 T CB 0.711 69.647 68.868 0.114 0.000 0.947 163 T HN 0.489 nan 8.240 nan 0.000 0.472 164 P HA 0.068 nan 4.420 nan 0.000 0.258 164 P C -0.888 176.618 177.300 0.344 0.000 1.172 164 P CA 0.243 63.551 63.100 0.348 0.000 0.762 164 P CB 0.362 32.225 31.700 0.272 0.000 0.764 165 S N 3.085 118.958 115.700 0.287 0.000 2.537 165 S HA 0.392 4.862 4.470 -0.000 0.000 0.301 165 S C -0.479 174.058 174.600 -0.107 0.000 1.092 165 S CA -0.920 57.354 58.200 0.123 0.000 1.048 165 S CB 0.671 63.917 63.200 0.077 0.000 1.053 165 S HN 0.276 nan 8.310 nan 0.000 0.501 166 K N 3.240 123.465 120.400 -0.291 0.000 2.262 166 K HA 0.260 4.580 4.320 -0.000 0.000 0.282 166 K C 0.036 176.445 176.600 -0.320 0.000 1.066 166 K CA -0.375 55.545 56.287 -0.611 0.000 0.901 166 K CB 0.428 32.618 32.500 -0.516 0.000 1.089 166 K HN 0.690 nan 8.250 nan 0.000 0.476 167 Q N 1.380 120.995 119.800 -0.309 0.000 2.396 167 Q HA 0.090 4.430 4.340 -0.000 0.000 0.221 167 Q C 0.473 176.390 176.000 -0.139 0.000 1.025 167 Q CA -0.522 55.183 55.803 -0.164 0.000 0.946 167 Q CB 0.749 29.410 28.738 -0.128 0.000 1.224 167 Q HN 0.799 nan 8.270 nan 0.000 0.539 171 N N 0.394 119.033 118.700 -0.101 0.000 2.678 171 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 171 N C -0.769 174.695 175.510 -0.077 0.000 1.136 171 N CA 1.282 54.270 53.050 -0.103 0.000 0.757 171 N CB -0.363 38.101 38.487 -0.039 0.000 1.135 171 N HN 0.586 nan 8.380 nan 0.000 0.565 172 K N -0.233 120.095 120.400 -0.120 0.000 2.168 172 K HA 0.426 4.746 4.320 -0.000 0.000 0.239 172 K C -0.598 175.812 176.600 -0.316 0.000 0.999 172 K CA -0.424 55.840 56.287 -0.039 0.000 0.900 172 K CB 0.719 33.201 32.500 -0.029 0.000 1.111 172 K HN -0.050 nan 8.250 nan 0.000 0.452 173 Y N -0.107 119.902 120.300 -0.486 0.000 2.387 173 Y HA 0.459 5.008 4.550 -0.000 0.000 0.330 173 Y C 0.062 175.427 175.900 -0.892 0.000 1.133 173 Y CA -0.696 56.931 58.100 -0.788 0.000 1.152 173 Y CB 1.907 39.705 38.460 -1.103 0.000 1.215 173 Y HN 0.561 nan 8.280 nan 0.000 0.466 174 A N 1.649 124.365 122.820 -0.174 0.000 2.350 174 A HA 0.959 5.279 4.320 -0.000 0.000 0.324 174 A C -1.048 176.764 177.584 0.379 0.000 1.118 174 A CA -0.279 51.855 52.037 0.161 0.000 0.783 174 A CB 0.930 19.978 19.000 0.081 0.000 1.236 174 A HN 0.873 nan 8.150 nan 0.000 0.457 175 A N 0.840 123.936 122.820 0.460 0.000 2.566 175 A HA 0.939 5.259 4.320 -0.000 0.000 0.292 175 A C -0.459 177.220 177.584 0.157 0.000 1.112 175 A CA -0.119 52.103 52.037 0.308 0.000 0.707 175 A CB 1.422 20.587 19.000 0.275 0.000 1.302 175 A HN 1.898 nan 8.150 nan 0.000 0.409 176 S N -0.258 115.513 115.700 0.118 0.000 2.536 176 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 176 S C -0.730 173.890 174.600 0.032 0.000 1.134 176 S CA -0.536 57.683 58.200 0.030 0.000 0.897 176 S CB 1.488 64.726 63.200 0.064 0.000 1.094 176 S HN 1.413 nan 8.310 nan 0.000 0.473 177 S N 0.976 116.639 115.700 -0.062 0.000 2.526 177 S HA 0.780 5.250 4.470 -0.000 0.000 0.293 177 S C -1.982 172.624 174.600 0.010 0.000 1.092 177 S CA -0.500 57.792 58.200 0.155 0.000 0.980 177 S CB 0.669 64.082 63.200 0.355 0.000 1.048 177 S HN 0.603 nan 8.310 nan 0.000 0.483 178 Y N 2.740 123.150 120.300 0.183 0.000 2.391 178 Y HA 0.613 5.163 4.550 -0.000 0.000 0.341 178 Y C -0.510 175.133 175.900 -0.429 0.000 0.965 178 Y CA -0.907 57.157 58.100 -0.059 0.000 1.067 178 Y CB 1.790 40.215 38.460 -0.058 0.000 1.199 178 Y HN 0.552 nan 8.280 nan 0.000 0.450 179 L N 2.946 123.747 121.223 -0.704 0.000 2.294 179 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 179 L C -0.630 175.941 176.870 -0.498 0.000 1.015 179 L CA -0.131 54.138 54.840 -0.952 0.000 0.831 179 L CB 1.142 42.157 42.059 -1.739 0.000 1.217 179 L HN 0.494 nan 8.230 nan 0.000 0.420 180 S N 5.929 121.441 115.700 -0.314 0.000 2.452 180 S HA 0.707 5.176 4.470 -0.000 0.000 0.284 180 S C -0.181 174.303 174.600 -0.194 0.000 1.171 180 S CA -0.382 57.690 58.200 -0.214 0.000 1.064 180 S CB 0.309 63.424 63.200 -0.142 0.000 0.967 180 S HN 0.567 nan 8.310 nan 0.000 0.484 181 L N 1.929 123.039 121.223 -0.189 0.000 2.235 181 L HA 0.667 5.007 4.340 -0.000 0.000 0.260 181 L C 0.425 177.262 176.870 -0.056 0.000 1.025 181 L CA -1.089 53.678 54.840 -0.122 0.000 0.836 181 L CB 1.837 43.792 42.059 -0.175 0.000 1.395 181 L HN 0.540 nan 8.230 nan 0.000 0.443 182 T N -3.853 110.708 114.554 0.012 0.000 2.867 182 T HA 0.359 4.709 4.350 -0.000 0.000 0.282 182 T C -2.243 172.511 174.700 0.091 0.000 1.000 182 T CA -2.002 60.120 62.100 0.037 0.000 1.042 182 T CB 1.709 70.607 68.868 0.050 0.000 0.973 182 T HN 0.248 nan 8.240 nan 0.000 0.465 183 P HA -0.125 nan 4.420 nan 0.000 0.219 183 P C 1.276 178.685 177.300 0.181 0.000 1.144 183 P CA 0.923 64.112 63.100 0.149 0.000 0.806 183 P CB 0.160 31.918 31.700 0.097 0.000 0.771 184 E N -0.706 119.573 120.200 0.133 0.000 2.122 184 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 184 E C 2.022 178.719 176.600 0.162 0.000 0.977 184 E CA 0.979 57.451 56.400 0.120 0.000 0.820 184 E CB -0.492 29.258 29.700 0.084 0.000 0.770 184 E HN 0.457 nan 8.360 nan 0.000 0.462 185 Q N -0.104 119.819 119.800 0.206 0.000 2.083 185 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 185 Q C 2.022 178.270 176.000 0.414 0.000 0.969 185 Q CA 0.799 56.791 55.803 0.316 0.000 0.838 185 Q CB -0.263 28.636 28.738 0.267 0.000 0.900 185 Q HN 0.416 nan 8.270 nan 0.000 0.436 186 W N 2.134 123.499 121.300 0.108 0.000 2.321 186 W HA -0.240 4.420 4.660 -0.000 0.000 0.306 186 W C 1.037 177.674 176.519 0.196 0.000 1.217 186 W CA 1.273 58.661 57.345 0.072 0.000 1.257 186 W CB 0.129 29.564 29.460 -0.041 0.000 1.145 186 W HN 0.042 nan 8.180 nan 0.000 0.509 187 K N -0.029 120.336 120.400 -0.060 0.000 2.356 187 K HA -0.070 4.250 4.320 -0.000 0.000 0.195 187 K C 2.295 178.861 176.600 -0.057 0.000 1.037 187 K CA 0.724 56.892 56.287 -0.198 0.000 1.014 187 K CB 0.034 32.491 32.500 -0.072 0.000 0.815 187 K HN -0.048 nan 8.250 nan 0.000 0.507 188 S N 0.718 116.469 115.700 0.085 0.000 2.378 188 S HA -0.144 4.326 4.470 -0.000 0.000 0.221 188 S C 0.896 175.487 174.600 -0.015 0.000 1.037 188 S CA 1.243 59.481 58.200 0.063 0.000 1.069 188 S CB -0.173 63.127 63.200 0.168 0.000 1.006 188 S HN 0.285 nan 8.310 nan 0.000 0.423 189 H N 0.564 119.630 119.070 -0.005 0.000 2.307 189 H HA 0.397 4.953 4.556 -0.000 0.000 0.349 189 H C 1.573 176.822 175.328 -0.133 0.000 1.754 189 H CA 0.550 56.548 56.048 -0.083 0.000 1.431 189 H CB 0.213 29.865 29.762 -0.183 0.000 1.666 189 H HN 0.459 nan 8.280 nan 0.000 0.582 190 R N -0.755 119.741 120.500 -0.006 0.000 2.509 190 R HA 0.288 4.628 4.340 -0.000 0.000 0.297 190 R C -0.818 175.449 176.300 -0.056 0.000 0.951 190 R CA 0.129 56.187 56.100 -0.070 0.000 1.103 190 R CB 0.517 30.781 30.300 -0.060 0.000 1.283 190 R HN 0.439 nan 8.270 nan 0.000 0.534 191 S N -0.412 115.268 115.700 -0.033 0.000 2.586 191 S HA 0.366 4.836 4.470 -0.000 0.000 0.296 191 S C -1.552 173.059 174.600 0.019 0.000 1.120 191 S CA -0.922 57.300 58.200 0.038 0.000 0.927 191 S CB 0.538 63.751 63.200 0.022 0.000 1.114 191 S HN 0.191 nan 8.310 nan 0.000 0.453 192 Y N 1.887 122.304 120.300 0.195 0.000 2.393 192 Y HA 0.735 5.285 4.550 -0.000 0.000 0.341 192 Y C 0.481 176.515 175.900 0.223 0.000 0.988 192 Y CA -0.095 58.155 58.100 0.251 0.000 1.078 192 Y CB 2.482 41.183 38.460 0.401 0.000 1.203 192 Y HN 0.988 nan 8.280 nan 0.000 0.453 193 S N 1.029 116.911 115.700 0.304 0.000 2.536 193 S HA 0.542 5.012 4.470 -0.000 0.000 0.287 193 S C -1.347 173.219 174.600 -0.055 0.000 1.101 193 S CA -0.916 57.353 58.200 0.115 0.000 0.950 193 S CB 1.380 64.598 63.200 0.031 0.000 1.056 193 S HN 0.777 nan 8.310 nan 0.000 0.481 194 c N 4.461 122.859 118.600 -0.337 0.000 2.293 194 c HA 0.624 5.194 4.570 -0.000 0.000 0.323 194 c C -0.309 173.489 174.090 -0.487 0.000 1.240 194 c CA -0.311 55.524 56.329 -0.824 0.000 1.497 194 c CB -0.443 41.286 42.510 -1.303 0.000 2.171 194 c HN 0.961 nan 8.230 nan 0.000 0.465 195 Q N 4.903 124.462 119.800 -0.402 0.000 2.347 195 Q HA 0.627 4.967 4.340 -0.000 0.000 0.262 195 Q C -1.261 174.588 176.000 -0.251 0.000 0.980 195 Q CA -0.658 54.992 55.803 -0.254 0.000 0.867 195 Q CB 1.470 30.111 28.738 -0.161 0.000 1.242 195 Q HN 0.543 nan 8.270 nan 0.000 0.453 196 V N 3.161 122.940 119.914 -0.224 0.000 2.318 196 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 196 V C 0.328 176.338 176.094 -0.140 0.000 1.030 196 V CA -0.526 61.649 62.300 -0.208 0.000 0.844 196 V CB 0.784 32.461 31.823 -0.245 0.000 1.015 196 V HN 0.920 nan 8.190 nan 0.000 0.460 197 T N 1.499 115.989 114.554 -0.108 0.000 2.744 197 T HA 0.447 4.796 4.350 -0.000 0.000 0.291 197 T C -0.486 174.204 174.700 -0.018 0.000 0.957 197 T CA -0.484 61.581 62.100 -0.058 0.000 1.002 197 T CB 0.790 69.624 68.868 -0.057 0.000 0.919 197 T HN 0.772 nan 8.240 nan 0.000 0.468 198 H N 3.271 122.276 119.070 -0.108 0.000 3.108 198 H HA 0.205 4.761 4.556 -0.000 0.000 0.329 198 H C -0.584 174.721 175.328 -0.038 0.000 0.978 198 H CA -0.277 55.715 56.048 -0.092 0.000 1.413 198 H CB 0.771 30.456 29.762 -0.128 0.000 1.670 198 H HN 0.878 nan 8.280 nan 0.000 0.512 199 E N 3.088 123.065 120.200 -0.372 0.000 2.358 199 E HA -0.159 4.191 4.350 -0.000 0.000 0.246 199 E C 0.619 177.161 176.600 -0.097 0.000 1.127 199 E CA 1.171 57.410 56.400 -0.268 0.000 0.726 199 E CB -1.733 27.792 29.700 -0.291 0.000 1.272 199 E HN 1.234 nan 8.360 nan 0.000 0.390 204 T N 2.207 116.754 114.554 -0.011 0.000 2.890 204 T HA 0.522 4.872 4.350 -0.000 0.000 0.295 204 T C -0.641 174.031 174.700 -0.047 0.000 0.993 204 T CA -0.507 61.572 62.100 -0.036 0.000 0.979 204 T CB 1.191 70.034 68.868 -0.042 0.000 0.967 204 T HN 0.391 nan 8.240 nan 0.000 0.441 205 V N 3.354 123.227 119.914 -0.069 0.000 2.394 205 V HA 0.514 4.634 4.120 -0.000 0.000 0.282 205 V C 0.207 176.237 176.094 -0.107 0.000 1.031 205 V CA -0.675 61.578 62.300 -0.079 0.000 0.881 205 V CB 1.503 33.274 31.823 -0.088 0.000 0.982 205 V HN 0.871 nan 8.190 nan 0.000 0.451 206 E N 4.601 124.744 120.200 -0.094 0.000 2.325 206 E HA 0.351 4.701 4.350 -0.000 0.000 0.248 206 E C -0.898 175.644 176.600 -0.096 0.000 0.912 206 E CA -0.614 55.719 56.400 -0.111 0.000 0.782 206 E CB 1.086 30.733 29.700 -0.090 0.000 1.264 206 E HN 0.610 nan 8.360 nan 0.000 0.417 207 K N 2.125 122.453 120.400 -0.121 0.000 2.143 207 K HA 0.411 4.731 4.320 -0.000 0.000 0.272 207 K C -0.520 176.043 176.600 -0.062 0.000 1.001 207 K CA -0.310 55.922 56.287 -0.092 0.000 0.915 207 K CB 1.855 34.285 32.500 -0.117 0.000 1.047 207 K HN 0.351 nan 8.250 nan 0.000 0.458 208 T N 0.832 115.379 114.554 -0.011 0.000 2.906 208 T HA 0.496 4.846 4.350 -0.000 0.000 0.295 208 T C -0.876 173.883 174.700 0.098 0.000 1.061 208 T CA -0.854 61.278 62.100 0.054 0.000 1.000 208 T CB 1.706 70.603 68.868 0.049 0.000 1.103 208 T HN 0.443 nan 8.240 nan 0.000 0.486 209 V N -1.255 118.776 119.914 0.196 0.000 3.007 209 V HA 1.060 5.179 4.120 -0.000 0.000 0.311 209 V C -1.059 175.244 176.094 0.349 0.000 1.120 209 V CA -1.231 61.226 62.300 0.262 0.000 0.980 209 V CB 1.433 33.443 31.823 0.312 0.000 1.033 209 V HN 1.265 nan 8.190 nan 0.000 0.429 210 A N 3.566 126.559 122.820 0.288 0.000 2.486 210 A HA 0.953 5.273 4.320 -0.000 0.000 0.300 210 A C -3.043 174.578 177.584 0.062 0.000 1.048 210 A CA -1.623 50.486 52.037 0.119 0.000 0.696 210 A CB 1.828 20.853 19.000 0.042 0.000 1.278 210 A HN 0.838 nan 8.150 nan 0.000 0.405 211 P HA 0.345 nan 4.420 nan 0.000 0.260 211 P C -0.170 177.117 177.300 -0.021 0.000 1.207 211 P CA 0.975 63.980 63.100 -0.159 0.000 0.780 211 P CB 0.362 31.691 31.700 -0.619 0.000 0.789 212 T N 0.000 114.607 114.554 0.089 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 212 T CA 0.000 62.141 62.100 0.068 0.000 1.349 212 T CB 0.000 68.886 68.868 0.030 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658