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 3hiw_1_B DATA FIRST_RESID 1 DATA SEQUENCE VIIYELNLQG TTKAQYSTFL KQLRDDIKDP NLHYGGTNLP VIKRPVGPPK DATA SEQUENCE FLRVNLKAST GTVSLAVQRS NLYVAAYLAK NNNKQFRAYY FKGFQITTNQ DATA SEQUENCE LNNLFPEATG VSNQQELGYG ESYPQIQNAA GVTRQQAGLG IKKLAESMTK DATA SEQUENCE VNGVARVEKD EALFLLIVVQ MVGEAARFKY IENLVLNNFD TAKEVEPVPD DATA SEQUENCE RVIILENNWG LLSRAAKTAN NGVFQTPLVL TSYAVPGVEW RVTTVAEVEI DATA SEQUENCE GIFLNVD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.057 176.094 -0.062 0.000 1.182 1 V CA 0.000 62.273 62.300 -0.044 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 2 I N 6.297 126.825 120.570 -0.071 0.000 2.339 2 I HA 0.561 4.731 4.170 0.000 0.000 0.290 2 I C -0.506 175.483 176.117 -0.214 0.000 0.994 2 I CA -0.495 60.714 61.300 -0.151 0.000 1.191 2 I CB 1.600 39.544 38.000 -0.093 0.000 1.343 2 I HN 0.406 nan 8.210 nan 0.000 0.458 3 I N 6.476 126.832 120.570 -0.358 0.000 2.436 3 I HA 0.397 4.567 4.170 0.000 0.000 0.289 3 I C -1.174 174.653 176.117 -0.483 0.000 1.010 3 I CA -0.694 60.451 61.300 -0.258 0.000 1.098 3 I CB 1.697 39.639 38.000 -0.097 0.000 1.266 3 I HN 0.379 nan 8.210 nan 0.000 0.434 4 Y N 3.594 123.993 120.300 0.165 0.000 2.485 4 Y HA 0.529 5.079 4.550 0.000 0.000 0.345 4 Y C -0.197 175.891 175.900 0.314 0.000 0.998 4 Y CA -0.950 57.285 58.100 0.225 0.000 1.059 4 Y CB 1.887 40.467 38.460 0.201 0.000 1.234 4 Y HN 0.440 nan 8.280 nan 0.000 0.461 5 E N 2.366 122.843 120.200 0.462 0.000 2.248 5 E HA 0.534 4.884 4.350 0.000 0.000 0.267 5 E C -1.830 174.845 176.600 0.124 0.000 0.877 5 E CA -1.132 55.418 56.400 0.250 0.000 0.759 5 E CB 3.059 32.855 29.700 0.160 0.000 1.182 5 E HN 0.347 nan 8.360 nan 0.000 0.418 6 L N 2.926 124.055 121.223 -0.158 0.000 2.349 6 L HA 0.415 4.755 4.340 0.000 0.000 0.278 6 L C -1.046 175.759 176.870 -0.108 0.000 0.996 6 L CA -0.573 54.085 54.840 -0.304 0.000 0.825 6 L CB 1.397 42.944 42.059 -0.854 0.000 1.243 6 L HN 0.383 nan 8.230 nan 0.000 0.412 7 N N 4.665 123.352 118.700 -0.023 0.000 2.444 7 N HA 0.254 4.994 4.740 0.000 0.000 0.271 7 N C 0.288 175.797 175.510 -0.001 0.000 1.069 7 N CA -0.065 52.987 53.050 0.004 0.000 0.965 7 N CB 1.066 39.572 38.487 0.032 0.000 1.092 7 N HN 0.805 nan 8.380 nan 0.000 0.476 8 L N 2.096 123.313 121.223 -0.011 0.000 2.607 8 L HA 0.161 4.501 4.340 0.000 0.000 0.228 8 L C 0.195 177.055 176.870 -0.016 0.000 1.123 8 L CA 0.179 55.006 54.840 -0.021 0.000 0.890 8 L CB 0.046 42.088 42.059 -0.028 0.000 1.103 8 L HN 0.391 nan 8.230 nan 0.000 0.468 9 Q N 0.715 120.514 119.800 -0.001 0.000 2.406 9 Q HA 0.400 4.740 4.340 0.000 0.000 0.242 9 Q C 0.930 176.939 176.000 0.015 0.000 1.036 9 Q CA 0.172 55.976 55.803 0.001 0.000 0.904 9 Q CB 1.030 29.770 28.738 0.005 0.000 1.244 9 Q HN 0.297 nan 8.270 nan 0.000 0.478 10 G N 2.562 111.370 108.800 0.013 0.000 2.198 10 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 10 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 10 G C 0.145 175.088 174.900 0.073 0.000 1.025 10 G CA 0.076 45.196 45.100 0.034 0.000 0.769 10 G HN 0.566 nan 8.290 nan 0.000 0.507 11 T N 1.575 116.178 114.554 0.083 0.000 2.891 11 T HA 0.387 4.737 4.350 0.000 0.000 0.296 11 T C 1.144 176.031 174.700 0.312 0.000 1.025 11 T CA 0.977 63.179 62.100 0.169 0.000 1.149 11 T CB 0.807 69.774 68.868 0.164 0.000 1.007 11 T HN 1.135 nan 8.240 nan 0.000 0.528 12 T N 0.585 115.278 114.554 0.232 0.000 2.944 12 T HA 0.416 4.767 4.350 0.000 0.000 0.284 12 T C 1.298 175.923 174.700 -0.125 0.000 1.010 12 T CA -1.208 60.974 62.100 0.138 0.000 1.025 12 T CB 1.468 70.363 68.868 0.045 0.000 1.079 12 T HN 0.479 nan 8.240 nan 0.000 0.516 13 K N 0.774 120.820 120.400 -0.591 0.000 2.059 13 K HA -0.196 4.124 4.320 0.000 0.000 0.212 13 K C 2.569 179.022 176.600 -0.244 0.000 1.050 13 K CA 1.699 57.526 56.287 -0.766 0.000 0.927 13 K CB -0.784 31.369 32.500 -0.578 0.000 0.714 13 K HN 0.742 nan 8.250 nan 0.000 0.447 14 A N 1.339 124.083 122.820 -0.126 0.000 1.940 14 A HA -0.253 4.067 4.320 0.000 0.000 0.219 14 A C 2.079 179.676 177.584 0.021 0.000 1.176 14 A CA 1.552 53.564 52.037 -0.042 0.000 0.631 14 A CB -0.473 18.513 19.000 -0.023 0.000 0.814 14 A HN 0.350 nan 8.150 nan 0.000 0.446 15 Q N -2.203 117.634 119.800 0.062 0.000 2.079 15 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 15 Q C 2.040 178.174 176.000 0.224 0.000 0.974 15 Q CA 1.673 57.555 55.803 0.131 0.000 0.840 15 Q CB -0.325 28.495 28.738 0.136 0.000 0.898 15 Q HN 0.809 nan 8.270 nan 0.000 0.430 16 Y N 0.925 121.281 120.300 0.093 0.000 2.145 16 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 16 Y C 2.360 178.360 175.900 0.166 0.000 1.145 16 Y CA 1.506 59.711 58.100 0.175 0.000 1.148 16 Y CB -0.398 38.193 38.460 0.218 0.000 0.981 16 Y HN -0.036 nan 8.280 nan 0.000 0.507 17 S N -0.702 114.987 115.700 -0.018 0.000 2.368 17 S HA -0.191 4.279 4.470 0.000 0.000 0.225 17 S C 1.982 176.530 174.600 -0.087 0.000 1.030 17 S CA 1.709 59.829 58.200 -0.133 0.000 0.999 17 S CB -0.641 62.508 63.200 -0.085 0.000 0.844 17 S HN 0.571 nan 8.310 nan 0.000 0.459 18 T N 1.872 116.424 114.554 -0.003 0.000 2.684 18 T HA -0.118 4.232 4.350 0.000 0.000 0.267 18 T C 1.430 176.138 174.700 0.013 0.000 1.036 18 T CA 1.497 63.602 62.100 0.009 0.000 1.148 18 T CB -0.490 68.410 68.868 0.054 0.000 0.863 18 T HN 0.464 nan 8.240 nan 0.000 0.436 19 F N 1.849 121.766 119.950 -0.056 0.000 2.095 19 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 19 F C 1.897 177.611 175.800 -0.142 0.000 1.104 19 F CA 1.288 59.258 58.000 -0.050 0.000 1.232 19 F CB -0.571 38.457 39.000 0.048 0.000 0.987 19 F HN 0.072 nan 8.300 nan 0.000 0.475 20 L N 0.211 121.218 121.223 -0.360 0.000 2.083 20 L HA -0.208 4.132 4.340 0.000 0.000 0.209 20 L C 2.557 179.182 176.870 -0.408 0.000 1.083 20 L CA 1.780 56.323 54.840 -0.496 0.000 0.752 20 L CB -0.835 40.995 42.059 -0.383 0.000 0.899 20 L HN 0.147 nan 8.230 nan 0.000 0.433 21 K N -0.160 120.064 120.400 -0.292 0.000 2.147 21 K HA -0.183 4.137 4.320 0.000 0.000 0.205 21 K C 2.215 178.637 176.600 -0.297 0.000 1.049 21 K CA 1.088 57.234 56.287 -0.235 0.000 0.936 21 K CB 0.087 32.496 32.500 -0.152 0.000 0.722 21 K HN 0.317 nan 8.250 nan 0.000 0.446 22 Q N 0.363 119.929 119.800 -0.389 0.000 2.084 22 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 22 Q C 2.208 177.740 176.000 -0.780 0.000 0.978 22 Q CA 1.326 56.792 55.803 -0.561 0.000 0.844 22 Q CB -0.063 28.296 28.738 -0.633 0.000 0.898 22 Q HN 0.392 nan 8.270 nan 0.000 0.426 23 L N 0.068 120.842 121.223 -0.749 0.000 2.017 23 L HA -0.201 4.139 4.340 0.000 0.000 0.208 23 L C 2.574 179.250 176.870 -0.324 0.000 1.073 23 L CA 1.285 55.792 54.840 -0.555 0.000 0.745 23 L CB -0.462 41.289 42.059 -0.513 0.000 0.894 23 L HN 0.171 nan 8.230 nan 0.000 0.432 24 R N -0.002 120.326 120.500 -0.286 0.000 2.081 24 R HA -0.149 4.191 4.340 0.000 0.000 0.235 24 R C 1.855 178.067 176.300 -0.146 0.000 1.131 24 R CA 1.511 57.503 56.100 -0.180 0.000 0.960 24 R CB -0.393 29.807 30.300 -0.167 0.000 0.856 24 R HN 0.360 nan 8.270 nan 0.000 0.436 25 D N 0.311 120.606 120.400 -0.174 0.000 2.224 25 D HA -0.129 4.511 4.640 0.000 0.000 0.205 25 D C 1.327 177.575 176.300 -0.087 0.000 0.965 25 D CA 1.086 55.015 54.000 -0.118 0.000 0.852 25 D CB -0.287 40.445 40.800 -0.114 0.000 0.947 25 D HN 0.232 nan 8.370 nan 0.000 0.494 26 D N 0.352 120.680 120.400 -0.120 0.000 2.117 26 D HA -0.119 4.521 4.640 0.000 0.000 0.197 26 D C 2.052 178.355 176.300 0.006 0.000 0.987 26 D CA 1.080 55.077 54.000 -0.006 0.000 0.829 26 D CB 0.078 40.923 40.800 0.075 0.000 0.961 26 D HN 0.363 nan 8.370 nan 0.000 0.460 27 I N -1.928 118.629 120.570 -0.022 0.000 3.941 27 I HA 0.157 4.327 4.170 0.000 0.000 0.321 27 I C 0.391 176.496 176.117 -0.020 0.000 1.284 27 I CA -0.502 60.795 61.300 -0.006 0.000 1.226 27 I CB -0.249 37.757 38.000 0.009 0.000 1.045 27 I HN -0.135 nan 8.210 nan 0.000 0.420 28 K N 2.180 122.556 120.400 -0.040 0.000 2.258 28 K HA 0.071 4.391 4.320 0.000 0.000 0.264 28 K C -0.510 176.050 176.600 -0.066 0.000 1.007 28 K CA -0.372 55.880 56.287 -0.058 0.000 0.941 28 K CB 0.864 33.323 32.500 -0.070 0.000 0.966 28 K HN -0.007 nan 8.250 nan 0.000 0.480 29 D N 2.883 123.224 120.400 -0.098 0.000 2.347 29 D HA 0.138 4.778 4.640 0.000 0.000 0.235 29 D C -1.574 174.637 176.300 -0.149 0.000 1.149 29 D CA -2.636 51.298 54.000 -0.108 0.000 0.850 29 D CB 1.404 42.131 40.800 -0.121 0.000 1.061 29 D HN 0.364 nan 8.370 nan 0.000 0.487 30 P HA -0.017 nan 4.420 nan 0.000 0.233 30 P C 0.075 177.300 177.300 -0.124 0.000 1.167 30 P CA 0.587 63.629 63.100 -0.096 0.000 0.770 30 P CB 0.334 32.010 31.700 -0.039 0.000 0.837 31 N N -0.953 117.661 118.700 -0.142 0.000 2.236 31 N HA 0.104 4.844 4.740 0.000 0.000 0.196 31 N C 0.016 175.385 175.510 -0.235 0.000 1.114 31 N CA -0.321 52.661 53.050 -0.112 0.000 0.859 31 N CB 0.128 38.589 38.487 -0.044 0.000 0.982 31 N HN 0.054 nan 8.380 nan 0.000 0.493 32 L N 1.429 122.392 121.223 -0.433 0.000 2.307 32 L HA 0.387 4.727 4.340 0.000 0.000 0.284 32 L C -1.045 175.399 176.870 -0.709 0.000 1.023 32 L CA -0.524 54.075 54.840 -0.403 0.000 0.810 32 L CB 0.471 42.357 42.059 -0.287 0.000 1.231 32 L HN 0.099 nan 8.230 nan 0.000 0.423 33 H N 3.897 122.915 119.070 -0.086 0.000 2.930 33 H HA 0.404 4.960 4.556 0.000 0.000 0.371 33 H C -1.475 173.878 175.328 0.041 0.000 1.169 33 H CA -0.482 55.530 56.048 -0.061 0.000 1.157 33 H CB 1.731 31.500 29.762 0.012 0.000 1.789 33 H HN 0.377 nan 8.280 nan 0.000 0.547 34 Y N -0.450 119.892 120.300 0.070 0.000 2.409 34 Y HA 0.362 4.912 4.550 -0.000 0.000 0.339 34 Y C 1.427 177.277 175.900 -0.082 0.000 1.033 34 Y CA -0.299 57.733 58.100 -0.114 0.000 1.094 34 Y CB 1.689 39.889 38.460 -0.434 0.000 1.210 34 Y HN 1.008 nan 8.280 nan 0.000 0.456 35 G N 1.299 110.141 108.800 0.070 0.000 2.203 35 G HA2 -0.081 3.879 3.960 0.000 0.000 0.263 35 G HA3 -0.081 3.879 3.960 0.000 0.000 0.263 35 G C 1.035 175.947 174.900 0.021 0.000 1.012 35 G CA 0.796 45.901 45.100 0.008 0.000 0.749 35 G HN 1.866 nan 8.290 nan 0.000 0.512 36 G N -1.879 106.949 108.800 0.048 0.000 2.143 36 G HA2 0.086 4.046 3.960 0.000 0.000 0.248 36 G HA3 0.086 4.046 3.960 0.000 0.000 0.248 36 G C 0.802 175.709 174.900 0.012 0.000 0.991 36 G CA 1.606 46.720 45.100 0.023 0.000 0.689 36 G HN 2.508 nan 8.290 nan 0.000 0.522 37 T N -2.186 112.400 114.554 0.053 0.000 2.897 37 T HA 0.556 4.906 4.350 0.000 0.000 0.278 37 T C 1.046 175.734 174.700 -0.019 0.000 0.981 37 T CA 0.184 62.315 62.100 0.052 0.000 0.973 37 T CB 1.446 70.406 68.868 0.154 0.000 1.092 37 T HN 0.528 nan 8.240 nan 0.000 0.543 38 N N 0.006 118.674 118.700 -0.053 0.000 2.230 38 N HA 0.148 4.888 4.740 0.000 0.000 0.202 38 N C -0.040 175.483 175.510 0.022 0.000 1.119 38 N CA -0.310 52.614 53.050 -0.211 0.000 0.851 38 N CB -0.531 37.863 38.487 -0.155 0.000 0.990 38 N HN 0.602 nan 8.380 nan 0.000 0.497 39 L N 0.454 121.792 121.223 0.192 0.000 2.436 39 L HA 0.405 4.745 4.340 0.000 0.000 0.265 39 L C -1.954 175.068 176.870 0.254 0.000 1.168 39 L CA -2.013 52.936 54.840 0.181 0.000 0.815 39 L CB 0.360 42.500 42.059 0.135 0.000 1.109 39 L HN -0.060 nan 8.230 nan 0.000 0.462 40 P HA 0.138 nan 4.420 nan 0.000 0.272 40 P C -1.071 176.240 177.300 0.019 0.000 1.223 40 P CA -0.158 62.955 63.100 0.021 0.000 0.784 40 P CB 0.840 32.521 31.700 -0.031 0.000 0.923 41 V N 3.299 123.159 119.914 -0.090 0.000 2.709 41 V HA 0.307 4.427 4.120 0.000 0.000 0.308 41 V C 0.449 176.477 176.094 -0.110 0.000 1.062 41 V CA -0.825 61.393 62.300 -0.136 0.000 0.901 41 V CB 1.821 33.356 31.823 -0.480 0.000 1.003 41 V HN 0.417 nan 8.190 nan 0.000 0.425 42 I N 3.262 123.813 120.570 -0.032 0.000 2.815 42 I HA 0.066 4.236 4.170 0.000 0.000 0.291 42 I C 0.797 176.885 176.117 -0.048 0.000 1.209 42 I CA 0.312 61.606 61.300 -0.010 0.000 1.431 42 I CB 0.287 38.323 38.000 0.060 0.000 1.351 42 I HN 0.612 nan 8.210 nan 0.000 0.585 43 K N 6.639 127.015 120.400 -0.040 0.000 2.326 43 K HA 0.257 4.577 4.320 0.000 0.000 0.275 43 K C -0.284 176.299 176.600 -0.028 0.000 1.018 43 K CA -0.378 55.882 56.287 -0.044 0.000 0.962 43 K CB 0.679 33.157 32.500 -0.038 0.000 0.953 43 K HN 0.535 nan 8.250 nan 0.000 0.475 44 R N 4.859 125.343 120.500 -0.028 0.000 2.476 44 R HA 0.364 4.704 4.340 0.000 0.000 0.305 44 R C -2.321 173.967 176.300 -0.021 0.000 0.965 44 R CA -1.637 54.451 56.100 -0.021 0.000 0.867 44 R CB 1.153 31.444 30.300 -0.014 0.000 1.176 44 R HN 0.595 nan 8.270 nan 0.000 0.447 45 P HA 0.027 nan 4.420 nan 0.000 0.275 45 P C 0.370 177.656 177.300 -0.024 0.000 1.228 45 P CA -0.465 62.621 63.100 -0.024 0.000 0.786 45 P CB 1.648 33.334 31.700 -0.024 0.000 0.927 46 V N 1.532 121.430 119.914 -0.026 0.000 2.591 46 V HA 0.124 4.244 4.120 0.000 0.000 0.249 46 V C 1.056 177.136 176.094 -0.022 0.000 1.053 46 V CA 2.063 64.350 62.300 -0.022 0.000 1.068 46 V CB -0.389 31.422 31.823 -0.020 0.000 0.689 46 V HN 0.875 nan 8.190 nan 0.000 0.462 47 G N -0.761 108.021 108.800 -0.031 0.000 3.175 47 G HA2 0.631 4.591 3.960 0.000 0.000 0.255 47 G HA3 0.631 4.591 3.960 0.000 0.000 0.255 47 G C -2.799 172.087 174.900 -0.023 0.000 1.352 47 G CA -0.868 44.215 45.100 -0.028 0.000 1.037 47 G HN 0.263 nan 8.290 nan 0.000 0.556 48 P HA 0.356 nan 4.420 nan 0.000 0.272 48 P C -2.180 175.116 177.300 -0.007 0.000 1.240 48 P CA -0.863 62.228 63.100 -0.015 0.000 0.791 48 P CB 0.295 31.991 31.700 -0.007 0.000 0.978 49 P HA 0.243 nan 4.420 nan 0.000 0.279 49 P C 0.258 177.539 177.300 -0.033 0.000 1.276 49 P CA -0.513 62.589 63.100 0.003 0.000 0.801 49 P CB 1.491 33.208 31.700 0.029 0.000 1.127 50 K N -0.792 119.572 120.400 -0.060 0.000 2.243 50 K HA 0.077 4.397 4.320 0.000 0.000 0.201 50 K C -0.116 176.182 176.600 -0.503 0.000 1.051 50 K CA 0.667 56.781 56.287 -0.287 0.000 0.970 50 K CB 0.016 32.300 32.500 -0.360 0.000 0.755 50 K HN 0.347 nan 8.250 nan 0.000 0.465 51 F N 0.522 120.487 119.950 0.026 0.000 2.611 51 F HA 0.357 4.883 4.527 -0.001 0.000 0.324 51 F C -0.453 175.356 175.800 0.014 0.000 1.061 51 F CA -1.499 56.517 58.000 0.028 0.000 0.954 51 F CB 1.416 40.406 39.000 -0.016 0.000 1.301 51 F HN -0.202 nan 8.300 nan 0.000 0.482 52 L N -0.293 121.079 121.223 0.249 0.000 2.283 52 L HA 0.750 5.090 4.340 0.000 0.000 0.259 52 L C -0.919 176.046 176.870 0.157 0.000 1.027 52 L CA -1.190 53.748 54.840 0.162 0.000 0.828 52 L CB 1.691 43.862 42.059 0.187 0.000 1.380 52 L HN 0.647 nan 8.230 nan 0.000 0.425 53 R N 0.655 121.225 120.500 0.116 0.000 2.445 53 R HA 0.816 5.156 4.340 0.000 0.000 0.308 53 R C -1.768 174.670 176.300 0.229 0.000 0.961 53 R CA -0.650 55.542 56.100 0.155 0.000 0.862 53 R CB 1.853 32.213 30.300 0.100 0.000 1.144 53 R HN 0.663 nan 8.270 nan 0.000 0.447 54 V N 4.491 124.588 119.914 0.305 0.000 2.435 54 V HA 0.306 4.426 4.120 0.000 0.000 0.290 54 V C -0.491 175.773 176.094 0.283 0.000 1.030 54 V CA -0.915 61.601 62.300 0.360 0.000 0.881 54 V CB 1.661 33.748 31.823 0.439 0.000 0.983 54 V HN 0.762 nan 8.190 nan 0.000 0.445 55 N N 4.581 123.420 118.700 0.232 0.000 2.419 55 N HA 0.541 5.281 4.740 0.000 0.000 0.277 55 N C -0.907 174.665 175.510 0.104 0.000 1.006 55 N CA -0.303 52.842 53.050 0.159 0.000 0.923 55 N CB 1.833 40.395 38.487 0.125 0.000 1.140 55 N HN 0.521 nan 8.380 nan 0.000 0.488 56 L N 2.619 123.901 121.223 0.098 0.000 2.276 56 L HA 0.406 4.746 4.340 0.000 0.000 0.286 56 L C 0.276 177.171 176.870 0.042 0.000 1.024 56 L CA -0.618 54.252 54.840 0.050 0.000 0.826 56 L CB 0.852 42.976 42.059 0.108 0.000 1.211 56 L HN 0.174 nan 8.230 nan 0.000 0.422 57 K N 3.290 123.701 120.400 0.019 0.000 2.211 57 K HA 0.788 5.108 4.320 0.000 0.000 0.275 57 K C -0.423 176.183 176.600 0.009 0.000 1.024 57 K CA -0.385 55.917 56.287 0.024 0.000 0.887 57 K CB 2.294 34.811 32.500 0.030 0.000 1.084 57 K HN 0.620 nan 8.250 nan 0.000 0.463 58 A N 1.015 123.839 122.820 0.006 0.000 2.435 58 A HA 0.355 4.675 4.320 0.000 0.000 0.296 58 A C 1.070 178.651 177.584 -0.004 0.000 1.147 58 A CA -0.562 51.471 52.037 -0.007 0.000 0.775 58 A CB 1.171 20.157 19.000 -0.024 0.000 1.340 58 A HN 0.731 nan 8.150 nan 0.000 0.427 59 S N -0.463 115.232 115.700 -0.009 0.000 2.400 59 S HA -0.192 4.278 4.470 0.000 0.000 0.232 59 S C 1.361 175.955 174.600 -0.010 0.000 1.025 59 S CA 2.398 60.594 58.200 -0.007 0.000 0.993 59 S CB -0.930 62.264 63.200 -0.010 0.000 0.808 59 S HN 1.478 nan 8.310 nan 0.000 0.478 60 T N -2.454 112.089 114.554 -0.019 0.000 3.107 60 T HA 0.588 4.938 4.350 0.000 0.000 0.249 60 T C 0.835 175.518 174.700 -0.028 0.000 1.096 60 T CA 0.192 62.276 62.100 -0.027 0.000 1.012 60 T CB 0.154 68.998 68.868 -0.039 0.000 0.977 60 T HN 1.039 nan 8.240 nan 0.000 0.527 61 G N -0.254 108.538 108.800 -0.013 0.000 0.000 61 G HA2 0.397 4.357 3.960 0.000 0.000 0.000 61 G HA3 0.397 4.357 3.960 0.000 0.000 0.000 61 G C -1.445 173.471 174.900 0.026 0.000 0.000 61 G CA -0.756 44.348 45.100 0.006 0.000 0.000 61 G HN 0.180 nan 8.290 nan 0.000 0.000 62 T N -0.021 114.576 114.554 0.072 0.000 2.829 62 T HA 0.637 4.987 4.350 0.000 0.000 0.280 62 T C -0.326 174.436 174.700 0.105 0.000 0.999 62 T CA -0.378 61.771 62.100 0.083 0.000 0.983 62 T CB 1.767 70.694 68.868 0.099 0.000 0.968 62 T HN 0.704 nan 8.240 nan 0.000 0.446 63 V N 3.053 123.012 119.914 0.076 0.000 2.483 63 V HA 0.589 4.709 4.120 0.000 0.000 0.295 63 V C 0.033 176.219 176.094 0.154 0.000 1.035 63 V CA -0.555 61.803 62.300 0.098 0.000 0.896 63 V CB 1.945 33.764 31.823 -0.007 0.000 0.986 63 V HN 0.962 nan 8.190 nan 0.000 0.447 64 S N 4.845 120.629 115.700 0.139 0.000 2.607 64 S HA 0.829 5.299 4.470 0.000 0.000 0.303 64 S C -0.708 174.061 174.600 0.282 0.000 1.086 64 S CA -0.637 57.674 58.200 0.184 0.000 0.995 64 S CB 1.626 64.910 63.200 0.139 0.000 1.084 64 S HN 0.497 nan 8.310 nan 0.000 0.507 65 L N 1.118 122.574 121.223 0.387 0.000 2.370 65 L HA 0.811 5.151 4.340 0.000 0.000 0.266 65 L C -0.319 176.821 176.870 0.449 0.000 1.002 65 L CA -1.130 53.963 54.840 0.423 0.000 0.818 65 L CB 1.714 43.965 42.059 0.319 0.000 1.325 65 L HN 0.699 nan 8.230 nan 0.000 0.418 66 A N 2.217 125.260 122.820 0.372 0.000 2.260 66 A HA 0.727 5.047 4.320 0.000 0.000 0.314 66 A C -0.638 177.068 177.584 0.202 0.000 1.257 66 A CA -0.437 51.665 52.037 0.109 0.000 0.871 66 A CB 0.891 19.762 19.000 -0.216 0.000 1.166 66 A HN 0.398 nan 8.150 nan 0.000 0.522 67 V N 3.471 123.569 119.914 0.306 0.000 2.444 67 V HA 0.282 4.402 4.120 0.000 0.000 0.294 67 V C 0.180 176.539 176.094 0.442 0.000 1.022 67 V CA -0.566 61.938 62.300 0.341 0.000 0.850 67 V CB 1.527 33.500 31.823 0.250 0.000 0.992 67 V HN 1.008 nan 8.190 nan 0.000 0.426 68 Q N 3.902 123.975 119.800 0.455 0.000 2.286 68 Q HA 0.213 4.553 4.340 0.000 0.000 0.267 68 Q C 0.991 177.045 176.000 0.090 0.000 1.028 68 Q CA -0.120 55.781 55.803 0.163 0.000 0.901 68 Q CB 0.711 29.603 28.738 0.256 0.000 1.183 68 Q HN 0.608 nan 8.270 nan 0.000 0.392 69 R N 1.218 121.698 120.500 -0.033 0.000 2.148 69 R HA -0.087 4.253 4.340 0.000 0.000 0.223 69 R C 2.188 178.513 176.300 0.042 0.000 1.088 69 R CA 1.348 57.462 56.100 0.023 0.000 0.985 69 R CB 0.095 30.396 30.300 0.002 0.000 0.880 69 R HN 0.704 nan 8.270 nan 0.000 0.451 70 S N 0.740 116.448 115.700 0.015 0.000 2.461 70 S HA -0.085 4.385 4.470 0.000 0.000 0.228 70 S C 1.135 175.833 174.600 0.162 0.000 1.005 70 S CA 0.958 59.188 58.200 0.049 0.000 0.942 70 S CB -0.247 62.949 63.200 -0.006 0.000 0.776 70 S HN 0.615 nan 8.310 nan 0.000 0.514 71 N N -0.142 118.706 118.700 0.248 0.000 2.142 71 N HA 0.243 4.983 4.740 0.000 0.000 0.233 71 N C 0.067 175.850 175.510 0.455 0.000 1.335 71 N CA -0.032 53.303 53.050 0.475 0.000 0.837 71 N CB 0.160 38.920 38.487 0.455 0.000 1.238 71 N HN 0.213 nan 8.380 nan 0.000 0.501 72 L N 0.095 121.479 121.223 0.268 0.000 4.179 72 L HA -0.268 4.072 4.340 0.000 0.000 0.418 72 L C -0.813 176.156 176.870 0.165 0.000 1.168 72 L CA 0.618 55.537 54.840 0.132 0.000 0.972 72 L CB -1.941 40.073 42.059 -0.076 0.000 2.005 72 L HN 0.349 nan 8.230 nan 0.000 0.935 73 Y N -0.273 120.146 120.300 0.198 0.000 2.442 73 Y HA 0.289 4.839 4.550 0.001 0.000 0.330 73 Y C 0.796 176.840 175.900 0.241 0.000 1.129 73 Y CA -0.070 58.177 58.100 0.245 0.000 1.365 73 Y CB 0.840 39.553 38.460 0.422 0.000 1.233 73 Y HN -0.211 nan 8.280 nan 0.000 0.529 74 V N 5.453 125.510 119.914 0.239 0.000 2.479 74 V HA 0.096 4.216 4.120 0.000 0.000 0.281 74 V C 0.746 176.959 176.094 0.198 0.000 1.031 74 V CA 0.675 63.119 62.300 0.241 0.000 1.038 74 V CB 0.514 32.476 31.823 0.231 0.000 0.981 74 V HN 1.026 nan 8.190 nan 0.000 0.478 75 A N 4.179 126.941 122.820 -0.096 0.000 2.063 75 A HA 0.779 5.099 4.320 0.000 0.000 0.211 75 A C 0.909 178.335 177.584 -0.263 0.000 1.177 75 A CA 0.818 52.411 52.037 -0.740 0.000 0.759 75 A CB 0.236 18.623 19.000 -1.021 0.000 0.857 75 A HN 1.290 nan 8.150 nan 0.000 0.468 76 A N -1.640 121.138 122.820 -0.070 0.000 2.567 76 A HA 0.587 4.907 4.320 0.000 0.000 0.291 76 A C -1.153 176.583 177.584 0.253 0.000 1.048 76 A CA -0.260 51.794 52.037 0.029 0.000 0.661 76 A CB 0.159 19.224 19.000 0.109 0.000 1.288 76 A HN 1.282 nan 8.150 nan 0.000 0.424 77 Y N -0.853 119.505 120.300 0.096 0.000 2.605 77 Y HA 0.880 5.430 4.550 0.001 0.000 0.343 77 Y C -1.380 174.456 175.900 -0.106 0.000 1.036 77 Y CA -1.808 56.342 58.100 0.082 0.000 1.065 77 Y CB 1.511 40.069 38.460 0.163 0.000 1.288 77 Y HN 1.014 nan 8.280 nan 0.000 0.481 78 L N 2.633 123.686 121.223 -0.283 0.000 2.409 78 L HA 0.978 5.318 4.340 0.000 0.000 0.272 78 L C -1.371 175.493 176.870 -0.010 0.000 0.980 78 L CA -0.604 53.928 54.840 -0.513 0.000 0.826 78 L CB 1.490 42.833 42.059 -1.194 0.000 1.268 78 L HN 1.107 nan 8.230 nan 0.000 0.407 79 A N 4.167 127.059 122.820 0.120 0.000 2.549 79 A HA 0.653 4.973 4.320 0.000 0.000 0.297 79 A C -1.244 176.397 177.584 0.096 0.000 1.061 79 A CA -0.860 51.292 52.037 0.192 0.000 0.690 79 A CB 1.275 20.419 19.000 0.239 0.000 1.287 79 A HN 0.625 nan 8.150 nan 0.000 0.402 80 K N 1.569 121.883 120.400 -0.143 0.000 2.350 80 K HA 0.206 4.526 4.320 0.000 0.000 0.279 80 K C 0.281 176.789 176.600 -0.154 0.000 1.027 80 K CA -0.244 55.816 56.287 -0.378 0.000 0.969 80 K CB 0.553 32.691 32.500 -0.602 0.000 0.954 80 K HN 0.827 nan 8.250 nan 0.000 0.474 81 N N 0.896 119.525 118.700 -0.119 0.000 2.514 81 N HA -0.043 4.697 4.740 0.000 0.000 0.299 81 N C 0.513 175.976 175.510 -0.078 0.000 1.292 81 N CA -0.425 52.594 53.050 -0.052 0.000 0.963 81 N CB 0.000 38.487 38.487 -0.001 0.000 1.124 81 N HN 0.548 nan 8.380 nan 0.000 0.580 82 N N -0.692 117.978 118.700 -0.050 0.000 2.309 82 N HA -0.081 4.660 4.740 0.000 0.000 0.182 82 N C 0.025 175.503 175.510 -0.055 0.000 1.018 82 N CA 0.605 53.624 53.050 -0.051 0.000 0.876 82 N CB -0.250 38.217 38.487 -0.035 0.000 0.972 82 N HN 0.514 nan 8.380 nan 0.000 0.434 83 N N 0.719 119.388 118.700 -0.052 0.000 2.485 83 N HA -0.000 4.740 4.740 0.000 0.000 0.199 83 N C -0.198 175.269 175.510 -0.072 0.000 1.236 83 N CA -0.071 52.949 53.050 -0.050 0.000 0.852 83 N CB 0.260 38.725 38.487 -0.036 0.000 1.018 83 N HN 0.036 nan 8.380 nan 0.000 0.457 84 K N -0.189 120.149 120.400 -0.104 0.000 3.426 84 K HA -0.200 4.120 4.320 0.000 0.000 0.315 84 K C -0.475 176.005 176.600 -0.200 0.000 1.293 84 K CA 1.045 57.242 56.287 -0.150 0.000 0.955 84 K CB -1.628 30.808 32.500 -0.106 0.000 1.238 84 K HN 0.515 nan 8.250 nan 0.000 0.441 85 Q N -0.370 119.333 119.800 -0.160 0.000 2.230 85 Q HA 0.384 4.724 4.340 0.000 0.000 0.253 85 Q C 0.015 175.905 176.000 -0.183 0.000 0.919 85 Q CA -0.640 55.087 55.803 -0.128 0.000 0.908 85 Q CB 0.636 29.343 28.738 -0.051 0.000 1.245 85 Q HN -0.058 nan 8.270 nan 0.000 0.437 86 F N 1.444 121.360 119.950 -0.057 0.000 2.429 86 F HA 0.284 4.811 4.527 0.000 0.000 0.348 86 F C 0.707 176.425 175.800 -0.136 0.000 1.109 86 F CA 0.274 58.220 58.000 -0.089 0.000 1.232 86 F CB 0.696 39.642 39.000 -0.091 0.000 1.157 86 F HN 0.327 nan 8.300 nan 0.000 0.564 87 R N 1.586 122.091 120.500 0.009 0.000 2.604 87 R HA 0.762 5.102 4.340 0.000 0.000 0.281 87 R C -1.638 174.364 176.300 -0.497 0.000 1.020 87 R CA -0.763 55.172 56.100 -0.274 0.000 0.899 87 R CB 1.556 31.615 30.300 -0.401 0.000 1.205 87 R HN 0.741 nan 8.270 nan 0.000 0.450 88 A N 3.164 125.666 122.820 -0.529 0.000 2.312 88 A HA 0.633 4.953 4.320 0.000 0.000 0.326 88 A C -1.587 175.601 177.584 -0.660 0.000 1.172 88 A CA -0.367 51.375 52.037 -0.492 0.000 0.821 88 A CB 0.588 19.526 19.000 -0.104 0.000 1.166 88 A HN 0.634 nan 8.150 nan 0.000 0.493 89 Y N 0.835 120.897 120.300 -0.396 0.000 2.361 89 Y HA 0.506 5.057 4.550 0.001 0.000 0.337 89 Y C -0.508 175.261 175.900 -0.218 0.000 0.965 89 Y CA -0.623 57.262 58.100 -0.359 0.000 1.091 89 Y CB 1.485 39.601 38.460 -0.573 0.000 1.182 89 Y HN 0.710 nan 8.280 nan 0.000 0.450 90 Y N -0.250 119.988 120.300 -0.102 0.000 2.468 90 Y HA 0.751 5.301 4.550 0.000 0.000 0.342 90 Y C -0.916 174.920 175.900 -0.107 0.000 1.021 90 Y CA -2.675 55.343 58.100 -0.137 0.000 1.079 90 Y CB 0.617 39.041 38.460 -0.060 0.000 1.226 90 Y HN 0.394 nan 8.280 nan 0.000 0.460 91 F N 2.129 122.125 119.950 0.077 0.000 2.602 91 F HA 0.102 4.628 4.527 -0.000 0.000 0.367 91 F C 1.061 176.914 175.800 0.088 0.000 1.126 91 F CA -0.191 57.822 58.000 0.023 0.000 1.321 91 F CB 0.557 39.651 39.000 0.157 0.000 1.094 91 F HN 0.547 nan 8.300 nan 0.000 0.594 92 K N 1.825 122.353 120.400 0.214 0.000 2.453 92 K HA 0.234 4.554 4.320 0.000 0.000 0.280 92 K C 1.076 177.820 176.600 0.239 0.000 1.045 92 K CA 0.973 57.350 56.287 0.151 0.000 1.059 92 K CB -0.167 32.398 32.500 0.108 0.000 0.901 92 K HN 0.916 nan 8.250 nan 0.000 0.475 93 G N 3.941 112.887 108.800 0.244 0.000 2.179 93 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 93 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 93 G C -0.010 175.032 174.900 0.236 0.000 0.977 93 G CA 0.024 45.248 45.100 0.206 0.000 0.641 93 G HN 0.630 nan 8.290 nan 0.000 0.533 94 F N 2.168 122.265 119.950 0.244 0.000 2.529 94 F HA 0.423 4.950 4.527 -0.000 0.000 0.365 94 F C 1.070 176.974 175.800 0.172 0.000 1.102 94 F CA -0.183 57.954 58.000 0.228 0.000 1.271 94 F CB 0.719 39.922 39.000 0.339 0.000 1.120 94 F HN 0.081 nan 8.300 nan 0.000 0.579 95 Q N 7.432 127.163 119.800 -0.117 0.000 2.815 95 Q HA 0.213 4.554 4.340 0.000 0.000 0.235 95 Q C -0.471 175.736 176.000 0.345 0.000 1.354 95 Q CA 0.352 56.187 55.803 0.053 0.000 0.953 95 Q CB 0.091 28.774 28.738 -0.093 0.000 1.613 95 Q HN 0.620 nan 8.270 nan 0.000 0.572 96 I N 0.278 121.041 120.570 0.322 0.000 2.686 96 I HA 0.345 4.515 4.170 0.000 0.000 0.295 96 I C -0.172 175.905 176.117 -0.066 0.000 1.114 96 I CA -0.536 60.860 61.300 0.161 0.000 1.038 96 I CB 2.178 40.120 38.000 -0.096 0.000 1.238 96 I HN 0.277 nan 8.210 nan 0.000 0.420 97 T N 1.150 115.667 114.554 -0.063 0.000 2.927 97 T HA 0.288 4.638 4.350 0.000 0.000 0.281 97 T C 0.960 175.553 174.700 -0.177 0.000 0.998 97 T CA -0.279 61.760 62.100 -0.102 0.000 1.019 97 T CB 1.524 70.373 68.868 -0.032 0.000 1.061 97 T HN 0.655 nan 8.240 nan 0.000 0.518 98 T N 1.779 116.242 114.554 -0.152 0.000 2.720 98 T HA -0.139 4.211 4.350 0.000 0.000 0.268 98 T C 1.900 176.535 174.700 -0.107 0.000 1.037 98 T CA 1.563 63.582 62.100 -0.135 0.000 1.144 98 T CB -0.500 68.319 68.868 -0.083 0.000 0.864 98 T HN 0.609 nan 8.240 nan 0.000 0.444 99 N N 1.155 119.809 118.700 -0.077 0.000 2.166 99 N HA -0.054 4.686 4.740 0.000 0.000 0.186 99 N C 2.058 177.522 175.510 -0.075 0.000 1.019 99 N CA 0.999 54.014 53.050 -0.059 0.000 0.856 99 N CB -0.321 38.147 38.487 -0.033 0.000 0.993 99 N HN 0.537 nan 8.380 nan 0.000 0.426 100 Q N 0.226 119.975 119.800 -0.085 0.000 2.079 100 Q HA 0.033 4.373 4.340 0.000 0.000 0.200 100 Q C 2.136 177.991 176.000 -0.242 0.000 0.974 100 Q CA 0.804 56.544 55.803 -0.105 0.000 0.840 100 Q CB -0.112 28.603 28.738 -0.038 0.000 0.898 100 Q HN 0.324 nan 8.270 nan 0.000 0.430 101 L N 0.831 121.886 121.223 -0.281 0.000 2.083 101 L HA -0.220 4.120 4.340 0.000 0.000 0.209 101 L C 1.901 178.651 176.870 -0.200 0.000 1.083 101 L CA 0.699 55.350 54.840 -0.314 0.000 0.752 101 L CB -0.427 41.504 42.059 -0.213 0.000 0.899 101 L HN 0.277 nan 8.230 nan 0.000 0.433 102 N N 0.225 118.850 118.700 -0.126 0.000 2.120 102 N HA -0.168 4.572 4.740 0.000 0.000 0.188 102 N C 1.631 177.090 175.510 -0.086 0.000 1.024 102 N CA 1.357 54.363 53.050 -0.074 0.000 0.852 102 N CB -0.484 37.969 38.487 -0.056 0.000 1.003 102 N HN 0.308 nan 8.380 nan 0.000 0.424 103 N N 0.358 118.993 118.700 -0.109 0.000 2.142 103 N HA 0.043 4.783 4.740 0.000 0.000 0.186 103 N C 1.725 177.150 175.510 -0.141 0.000 1.023 103 N CA 0.572 53.563 53.050 -0.098 0.000 0.852 103 N CB -0.108 38.335 38.487 -0.074 0.000 0.998 103 N HN 0.164 nan 8.380 nan 0.000 0.424 104 L N -1.149 119.908 121.223 -0.277 0.000 2.072 104 L HA 0.010 4.350 4.340 0.000 0.000 0.205 104 L C -0.171 176.519 176.870 -0.300 0.000 1.079 104 L CA 0.713 55.292 54.840 -0.435 0.000 0.752 104 L CB 0.002 41.512 42.059 -0.915 0.000 0.906 104 L HN 0.095 nan 8.230 nan 0.000 0.436 105 F N -0.312 119.576 119.950 -0.104 0.000 2.449 105 F HA 0.332 4.859 4.527 0.000 0.000 0.344 105 F C -1.700 174.012 175.800 -0.147 0.000 1.180 105 F CA -3.230 54.686 58.000 -0.140 0.000 1.209 105 F CB -0.111 38.803 39.000 -0.144 0.000 1.440 105 F HN -0.149 nan 8.300 nan 0.000 0.526 106 P HA -0.123 nan 4.420 nan 0.000 0.228 106 P C 0.874 178.138 177.300 -0.059 0.000 1.151 106 P CA 1.109 64.194 63.100 -0.025 0.000 0.770 106 P CB 0.395 32.074 31.700 -0.036 0.000 0.786 107 E N 0.379 120.491 120.200 -0.146 0.000 2.265 107 E HA -0.022 4.328 4.350 0.000 0.000 0.196 107 E C 1.182 177.728 176.600 -0.090 0.000 0.996 107 E CA 1.114 57.366 56.400 -0.247 0.000 0.832 107 E CB -0.445 28.749 29.700 -0.843 0.000 0.756 107 E HN 0.208 nan 8.360 nan 0.000 0.491 108 A N 0.767 123.557 122.820 -0.050 0.000 3.297 108 A HA 0.278 4.598 4.320 0.000 0.000 0.304 108 A C -0.310 177.274 177.584 -0.000 0.000 0.963 108 A CA -0.574 51.454 52.037 -0.014 0.000 0.935 108 A CB 0.139 19.111 19.000 -0.046 0.000 1.093 108 A HN -0.049 nan 8.150 nan 0.000 0.480 109 T N 0.898 115.449 114.554 -0.006 0.000 2.907 109 T HA 0.544 4.894 4.350 0.000 0.000 0.298 109 T C 0.687 175.379 174.700 -0.014 0.000 1.017 109 T CA 1.240 63.333 62.100 -0.010 0.000 1.118 109 T CB 0.943 69.803 68.868 -0.013 0.000 0.948 109 T HN 1.969 nan 8.240 nan 0.000 0.531 110 G N 0.859 109.647 108.800 -0.019 0.000 2.705 110 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 110 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 110 G C 0.748 175.639 174.900 -0.015 0.000 1.285 110 G CA -0.378 44.712 45.100 -0.017 0.000 0.800 110 G HN 1.267 nan 8.290 nan 0.000 0.611 111 V N -0.860 119.049 119.914 -0.009 0.000 2.594 111 V HA -0.049 4.071 4.120 0.000 0.000 0.253 111 V C 2.847 178.943 176.094 0.004 0.000 1.069 111 V CA 2.918 65.221 62.300 0.006 0.000 1.082 111 V CB -0.729 31.103 31.823 0.015 0.000 0.680 111 V HN 2.183 nan 8.190 nan 0.000 0.469 112 S N 0.481 116.177 115.700 -0.007 0.000 2.474 112 S HA -0.064 4.406 4.470 0.000 0.000 0.235 112 S C 1.461 176.041 174.600 -0.033 0.000 0.997 112 S CA 1.245 59.437 58.200 -0.014 0.000 0.949 112 S CB -0.698 62.495 63.200 -0.011 0.000 0.766 112 S HN 0.689 nan 8.310 nan 0.000 0.517 113 N N 1.145 119.822 118.700 -0.039 0.000 2.187 113 N HA 0.225 4.966 4.740 0.000 0.000 0.212 113 N C -0.718 174.724 175.510 -0.113 0.000 1.152 113 N CA 0.061 53.068 53.050 -0.072 0.000 0.872 113 N CB 0.639 39.099 38.487 -0.045 0.000 1.025 113 N HN 0.601 nan 8.380 nan 0.000 0.514 114 Q N 0.711 120.473 119.800 -0.064 0.000 2.327 114 Q HA 0.297 4.637 4.340 0.000 0.000 0.270 114 Q C -0.924 175.096 176.000 0.034 0.000 1.022 114 Q CA -0.327 55.471 55.803 -0.008 0.000 0.773 114 Q CB 2.502 31.280 28.738 0.066 0.000 1.251 114 Q HN 0.062 nan 8.270 nan 0.000 0.457 115 Q N 2.465 122.197 119.800 -0.112 0.000 2.333 115 Q HA 0.219 4.559 4.340 0.000 0.000 0.265 115 Q C -1.058 174.706 176.000 -0.393 0.000 0.989 115 Q CA -0.470 55.228 55.803 -0.175 0.000 0.842 115 Q CB 1.390 30.000 28.738 -0.213 0.000 1.262 115 Q HN 0.575 nan 8.270 nan 0.000 0.451 116 E N 4.352 124.216 120.200 -0.560 0.000 2.299 116 E HA 0.107 4.457 4.350 0.000 0.000 0.272 116 E C -0.612 175.747 176.600 -0.402 0.000 1.043 116 E CA -0.202 55.651 56.400 -0.912 0.000 0.895 116 E CB 0.573 29.946 29.700 -0.545 0.000 1.011 116 E HN 0.616 nan 8.360 nan 0.000 0.432 117 L N 3.150 124.139 121.223 -0.389 0.000 2.476 117 L HA 0.111 4.451 4.340 0.000 0.000 0.264 117 L C 1.640 178.438 176.870 -0.120 0.000 1.224 117 L CA 0.284 54.976 54.840 -0.247 0.000 0.821 117 L CB 0.462 42.225 42.059 -0.493 0.000 1.101 117 L HN 0.811 nan 8.230 nan 0.000 0.488 118 G N 0.286 109.099 108.800 0.022 0.000 2.920 118 G HA2 0.019 3.979 3.960 0.000 0.000 0.208 118 G HA3 0.019 3.979 3.960 0.000 0.000 0.208 118 G C -0.168 174.884 174.900 0.253 0.000 1.159 118 G CA 0.231 45.417 45.100 0.143 0.000 0.784 118 G HN 0.598 nan 8.290 nan 0.000 0.535 119 Y N -2.458 117.931 120.300 0.148 0.000 2.553 119 Y HA 0.773 5.324 4.550 0.001 0.000 0.347 119 Y C 0.413 176.489 175.900 0.293 0.000 1.019 119 Y CA -1.917 56.294 58.100 0.184 0.000 1.032 119 Y CB 0.742 39.307 38.460 0.176 0.000 1.284 119 Y HN 0.066 nan 8.280 nan 0.000 0.466 120 G N 0.467 109.458 108.800 0.318 0.000 2.532 120 G HA2 0.329 4.289 3.960 0.000 0.000 0.291 120 G HA3 0.329 4.289 3.960 0.000 0.000 0.291 120 G C 0.204 175.054 174.900 -0.082 0.000 1.349 120 G CA -0.414 44.807 45.100 0.202 0.000 1.038 120 G HN 0.849 nan 8.290 nan 0.000 0.518 121 E N -0.595 119.393 120.200 -0.354 0.000 2.481 121 E HA -0.026 4.324 4.350 0.000 0.000 0.195 121 E C 1.183 177.555 176.600 -0.379 0.000 1.047 121 E CA 0.442 56.283 56.400 -0.932 0.000 0.867 121 E CB -0.331 29.207 29.700 -0.270 0.000 0.858 121 E HN 0.297 nan 8.360 nan 0.000 0.513 122 S N -0.142 115.485 115.700 -0.122 0.000 2.585 122 S HA 0.085 4.555 4.470 0.000 0.000 0.273 122 S C 0.770 175.367 174.600 -0.005 0.000 1.339 122 S CA -0.658 57.518 58.200 -0.041 0.000 1.028 122 S CB 0.359 63.589 63.200 0.049 0.000 0.906 122 S HN 0.045 nan 8.310 nan 0.000 0.528 123 Y N 2.136 122.499 120.300 0.105 0.000 2.128 123 Y HA 0.049 4.600 4.550 0.001 0.000 0.284 123 Y C -0.650 175.317 175.900 0.111 0.000 1.154 123 Y CA 1.189 59.354 58.100 0.109 0.000 1.149 123 Y CB -2.299 36.246 38.460 0.143 0.000 0.976 123 Y HN 0.569 nan 8.280 nan 0.000 0.505 124 P HA -0.156 nan 4.420 nan 0.000 0.217 124 P C 1.603 178.977 177.300 0.124 0.000 1.150 124 P CA 1.631 64.831 63.100 0.166 0.000 0.832 124 P CB 0.014 31.761 31.700 0.078 0.000 0.787 125 Q N -0.582 119.297 119.800 0.132 0.000 2.020 125 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 125 Q C 2.272 178.353 176.000 0.135 0.000 0.982 125 Q CA 1.389 57.283 55.803 0.152 0.000 0.838 125 Q CB -0.888 27.975 28.738 0.209 0.000 0.899 125 Q HN 0.344 nan 8.270 nan 0.000 0.423 126 I N 0.875 121.564 120.570 0.199 0.000 2.226 126 I HA -0.306 3.864 4.170 0.000 0.000 0.245 126 I C 2.462 178.604 176.117 0.042 0.000 1.100 126 I CA 1.211 62.617 61.300 0.176 0.000 1.374 126 I CB -0.305 37.866 38.000 0.285 0.000 1.057 126 I HN 0.242 nan 8.210 nan 0.000 0.413 127 Q N 0.366 120.220 119.800 0.091 0.000 2.079 127 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 127 Q C 1.976 177.975 176.000 -0.001 0.000 0.974 127 Q CA 1.795 57.629 55.803 0.051 0.000 0.840 127 Q CB -0.314 28.472 28.738 0.081 0.000 0.898 127 Q HN 0.473 nan 8.270 nan 0.000 0.430 128 N N 0.745 119.442 118.700 -0.005 0.000 2.120 128 N HA -0.178 4.562 4.740 0.000 0.000 0.188 128 N C 1.627 177.077 175.510 -0.100 0.000 1.024 128 N CA 1.610 54.641 53.050 -0.033 0.000 0.852 128 N CB -0.170 38.311 38.487 -0.010 0.000 1.003 128 N HN 0.236 nan 8.380 nan 0.000 0.424 129 A N -0.030 122.657 122.820 -0.222 0.000 1.933 129 A HA 0.077 4.397 4.320 0.000 0.000 0.218 129 A C 2.246 179.704 177.584 -0.209 0.000 1.175 129 A CA 1.816 53.637 52.037 -0.360 0.000 0.628 129 A CB -1.080 17.302 19.000 -1.030 0.000 0.814 129 A HN 0.470 nan 8.150 nan 0.000 0.444 130 A N -2.065 120.670 122.820 -0.143 0.000 2.072 130 A HA 0.387 4.707 4.320 0.000 0.000 0.216 130 A C 1.990 179.548 177.584 -0.044 0.000 1.156 130 A CA 1.332 53.328 52.037 -0.068 0.000 0.701 130 A CB -0.860 18.123 19.000 -0.028 0.000 0.816 130 A HN 1.895 nan 8.150 nan 0.000 0.458 131 G N -1.910 106.865 108.800 -0.042 0.000 2.155 131 G HA2 -0.101 3.859 3.960 0.000 0.000 0.257 131 G HA3 -0.101 3.859 3.960 0.000 0.000 0.257 131 G C 0.150 175.041 174.900 -0.016 0.000 0.983 131 G CA 0.576 45.661 45.100 -0.025 0.000 0.676 131 G HN 1.489 nan 8.290 nan 0.000 0.528 132 V N 0.153 120.059 119.914 -0.014 0.000 3.087 132 V HA 0.854 4.974 4.120 0.000 0.000 0.306 132 V C 0.561 176.650 176.094 -0.009 0.000 1.187 132 V CA 0.433 62.726 62.300 -0.012 0.000 0.999 132 V CB 2.300 34.114 31.823 -0.016 0.000 1.049 132 V HN 1.046 nan 8.190 nan 0.000 0.431 133 T N 2.102 116.646 114.554 -0.017 0.000 2.881 133 T HA 0.450 4.800 4.350 0.000 0.000 0.278 133 T C 1.097 175.760 174.700 -0.063 0.000 0.982 133 T CA -0.288 61.794 62.100 -0.030 0.000 0.989 133 T CB 1.119 69.966 68.868 -0.035 0.000 1.058 133 T HN 0.690 nan 8.240 nan 0.000 0.529 134 R N 0.120 120.549 120.500 -0.118 0.000 2.096 134 R HA -0.139 4.201 4.340 0.000 0.000 0.240 134 R C 2.818 179.047 176.300 -0.118 0.000 1.139 134 R CA 1.972 57.977 56.100 -0.160 0.000 0.952 134 R CB -0.377 29.735 30.300 -0.313 0.000 0.854 134 R HN 0.714 nan 8.270 nan 0.000 0.436 135 Q N 0.276 120.008 119.800 -0.114 0.000 2.096 135 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 135 Q C 2.173 178.135 176.000 -0.064 0.000 0.982 135 Q CA 1.599 57.348 55.803 -0.089 0.000 0.850 135 Q CB -0.015 28.672 28.738 -0.085 0.000 0.901 135 Q HN 0.478 nan 8.270 nan 0.000 0.422 136 Q N -0.370 119.397 119.800 -0.055 0.000 2.119 136 Q HA -0.079 4.262 4.340 0.000 0.000 0.201 136 Q C 1.957 177.933 176.000 -0.040 0.000 0.972 136 Q CA 1.197 56.975 55.803 -0.041 0.000 0.847 136 Q CB -0.051 28.668 28.738 -0.033 0.000 0.903 136 Q HN 0.348 nan 8.270 nan 0.000 0.433 137 A N 0.483 123.277 122.820 -0.043 0.000 2.014 137 A HA 0.234 4.554 4.320 0.000 0.000 0.218 137 A C 1.157 178.717 177.584 -0.040 0.000 1.163 137 A CA 1.031 53.046 52.037 -0.037 0.000 0.652 137 A CB -0.797 18.184 19.000 -0.033 0.000 0.808 137 A HN 0.430 nan 8.150 nan 0.000 0.449 138 G N -2.064 106.708 108.800 -0.046 0.000 2.828 138 G HA2 -0.064 3.896 3.960 0.000 0.000 0.463 138 G HA3 -0.064 3.896 3.960 0.000 0.000 0.463 138 G C -0.599 174.275 174.900 -0.044 0.000 1.394 138 G CA -0.108 44.965 45.100 -0.045 0.000 0.862 138 G HN 0.824 nan 8.290 nan 0.000 0.540 139 L N 0.106 121.304 121.223 -0.042 0.000 2.376 139 L HA 0.887 5.227 4.340 0.000 0.000 0.258 139 L C 0.636 177.464 176.870 -0.070 0.000 1.013 139 L CA -0.268 54.547 54.840 -0.041 0.000 0.822 139 L CB 2.383 44.435 42.059 -0.011 0.000 1.388 139 L HN 2.237 nan 8.230 nan 0.000 0.413 140 G N 0.522 109.258 108.800 -0.106 0.000 2.329 140 G HA2 0.129 4.089 3.960 0.000 0.000 0.308 140 G HA3 0.129 4.089 3.960 0.000 0.000 0.308 140 G C -0.103 174.644 174.900 -0.255 0.000 1.587 140 G CA -0.849 44.135 45.100 -0.194 0.000 0.978 140 G HN 0.326 nan 8.290 nan 0.000 0.685 141 I N 0.393 120.711 120.570 -0.421 0.000 2.315 141 I HA -0.097 4.074 4.170 0.000 0.000 0.248 141 I C 2.669 178.629 176.117 -0.263 0.000 1.117 141 I CA 1.501 62.561 61.300 -0.399 0.000 1.404 141 I CB -0.603 37.048 38.000 -0.581 0.000 1.071 141 I HN 0.643 nan 8.210 nan 0.000 0.419 142 K N 0.720 120.960 120.400 -0.267 0.000 2.097 142 K HA -0.135 4.185 4.320 0.000 0.000 0.205 142 K C 2.087 178.619 176.600 -0.115 0.000 1.050 142 K CA 0.978 57.162 56.287 -0.171 0.000 0.938 142 K CB -0.040 32.361 32.500 -0.164 0.000 0.718 142 K HN 0.295 nan 8.250 nan 0.000 0.442 143 K N 0.837 121.168 120.400 -0.114 0.000 2.026 143 K HA -0.164 4.156 4.320 0.000 0.000 0.208 143 K C 2.153 178.729 176.600 -0.041 0.000 1.048 143 K CA 1.071 57.315 56.287 -0.071 0.000 0.929 143 K CB -0.287 32.171 32.500 -0.070 0.000 0.713 143 K HN 0.013 nan 8.250 nan 0.000 0.439 144 L N 1.369 122.561 121.223 -0.053 0.000 1.989 144 L HA -0.190 4.150 4.340 0.000 0.000 0.211 144 L C 2.269 179.167 176.870 0.046 0.000 1.071 144 L CA 2.074 56.917 54.840 0.004 0.000 0.749 144 L CB -0.868 41.172 42.059 -0.032 0.000 0.890 144 L HN 0.162 nan 8.230 nan 0.000 0.431 145 A N -0.821 121.988 122.820 -0.018 0.000 1.883 145 A HA -0.281 4.039 4.320 0.000 0.000 0.217 145 A C 2.265 179.837 177.584 -0.020 0.000 1.186 145 A CA 1.913 53.938 52.037 -0.019 0.000 0.624 145 A CB -0.823 18.144 19.000 -0.055 0.000 0.822 145 A HN 0.594 nan 8.150 nan 0.000 0.444 146 E N 0.805 120.989 120.200 -0.027 0.000 2.051 146 E HA -0.161 4.189 4.350 0.000 0.000 0.192 146 E C 2.220 178.811 176.600 -0.014 0.000 0.991 146 E CA 2.062 58.444 56.400 -0.029 0.000 0.799 146 E CB -0.428 29.251 29.700 -0.034 0.000 0.748 146 E HN 0.659 nan 8.360 nan 0.000 0.449 147 S N -0.151 115.565 115.700 0.025 0.000 2.400 147 S HA -0.229 4.241 4.470 0.000 0.000 0.232 147 S C 2.166 176.781 174.600 0.025 0.000 1.025 147 S CA 1.465 59.704 58.200 0.065 0.000 0.993 147 S CB -0.460 62.825 63.200 0.141 0.000 0.808 147 S HN 0.400 nan 8.310 nan 0.000 0.478 148 M N 2.416 122.016 119.600 0.000 0.000 2.394 148 M HA -0.071 4.409 4.480 0.000 0.000 0.264 148 M C 2.153 178.297 176.300 -0.259 0.000 1.073 148 M CA 1.606 56.728 55.300 -0.297 0.000 1.111 148 M CB -0.633 31.844 32.600 -0.205 0.000 1.401 148 M HN 0.697 nan 8.290 nan 0.000 0.448 149 T N -1.802 112.671 114.554 -0.136 0.000 2.977 149 T HA -0.084 4.266 4.350 0.000 0.000 0.271 149 T C 1.341 175.968 174.700 -0.121 0.000 1.105 149 T CA 0.801 62.833 62.100 -0.113 0.000 1.116 149 T CB -0.266 68.558 68.868 -0.073 0.000 0.878 149 T HN 0.305 nan 8.240 nan 0.000 0.509 150 K N 1.333 121.653 120.400 -0.133 0.000 2.417 150 K HA 0.281 4.601 4.320 0.000 0.000 0.196 150 K C 1.797 178.304 176.600 -0.154 0.000 1.023 150 K CA 0.506 56.725 56.287 -0.114 0.000 1.122 150 K CB 0.694 33.148 32.500 -0.076 0.000 0.850 150 K HN 0.591 nan 8.250 nan 0.000 0.521 151 V N -3.406 116.361 119.914 -0.245 0.000 3.497 151 V HA 0.207 4.327 4.120 0.000 0.000 0.272 151 V C 0.438 176.420 176.094 -0.187 0.000 1.474 151 V CA -0.302 61.847 62.300 -0.252 0.000 1.025 151 V CB -0.237 31.301 31.823 -0.475 0.000 0.820 151 V HN 0.119 nan 8.190 nan 0.000 0.437 152 N N 1.659 120.237 118.700 -0.204 0.000 2.482 152 N HA 0.430 5.170 4.740 0.000 0.000 0.242 152 N C 1.064 176.506 175.510 -0.112 0.000 1.100 152 N CA 0.675 53.635 53.050 -0.149 0.000 0.946 152 N CB 0.213 38.608 38.487 -0.153 0.000 1.227 152 N HN 0.791 nan 8.380 nan 0.000 0.508 153 G N 1.878 110.612 108.800 -0.109 0.000 2.160 153 G HA2 -0.237 3.724 3.960 0.000 0.000 0.244 153 G HA3 -0.237 3.724 3.960 0.000 0.000 0.244 153 G C -0.080 174.767 174.900 -0.089 0.000 1.022 153 G CA 0.516 45.547 45.100 -0.116 0.000 0.741 153 G HN 0.732 nan 8.290 nan 0.000 0.508 154 V N -3.842 116.027 119.914 -0.075 0.000 3.141 154 V HA 0.978 5.099 4.120 0.000 0.000 0.312 154 V C 0.632 176.702 176.094 -0.039 0.000 1.157 154 V CA -0.706 61.559 62.300 -0.058 0.000 1.041 154 V CB 1.469 33.255 31.823 -0.061 0.000 1.071 154 V HN 1.866 nan 8.190 nan 0.000 0.441 155 A N 1.763 124.566 122.820 -0.029 0.000 2.531 155 A HA 0.398 4.718 4.320 0.000 0.000 0.236 155 A C 0.588 178.166 177.584 -0.011 0.000 1.062 155 A CA -0.061 51.969 52.037 -0.011 0.000 0.760 155 A CB -0.078 18.916 19.000 -0.009 0.000 0.995 155 A HN 1.056 nan 8.150 nan 0.000 0.501 156 R N 1.885 122.390 120.500 0.008 0.000 2.401 156 R HA 0.362 4.702 4.340 0.000 0.000 0.299 156 R C -1.378 174.916 176.300 -0.011 0.000 1.064 156 R CA 0.049 56.139 56.100 -0.017 0.000 1.000 156 R CB 0.166 30.456 30.300 -0.016 0.000 0.973 156 R HN 0.434 nan 8.270 nan 0.000 0.438 157 V N 5.379 125.280 119.914 -0.022 0.000 2.407 157 V HA 0.058 4.178 4.120 0.000 0.000 0.291 157 V C 1.194 177.290 176.094 0.004 0.000 1.018 157 V CA -0.557 61.739 62.300 -0.007 0.000 0.842 157 V CB 1.351 33.165 31.823 -0.015 0.000 0.996 157 V HN 0.969 nan 8.190 nan 0.000 0.426 158 E N 5.151 125.368 120.200 0.027 0.000 2.070 158 E HA -0.281 4.069 4.350 0.000 0.000 0.197 158 E C 1.931 178.539 176.600 0.014 0.000 1.004 158 E CA 2.292 58.727 56.400 0.059 0.000 0.805 158 E CB 0.174 29.920 29.700 0.077 0.000 0.744 158 E HN 0.805 nan 8.360 nan 0.000 0.451 159 K N -0.238 120.154 120.400 -0.013 0.000 2.155 159 K HA -0.133 4.187 4.320 0.000 0.000 0.203 159 K C 1.467 178.060 176.600 -0.013 0.000 1.052 159 K CA 1.467 57.734 56.287 -0.032 0.000 0.948 159 K CB -0.013 32.468 32.500 -0.030 0.000 0.728 159 K HN 0.061 nan 8.250 nan 0.000 0.448 160 D N 1.730 122.126 120.400 -0.007 0.000 2.097 160 D HA -0.181 4.459 4.640 0.000 0.000 0.197 160 D C 1.947 178.257 176.300 0.017 0.000 0.984 160 D CA 1.210 55.208 54.000 -0.004 0.000 0.826 160 D CB -0.180 40.605 40.800 -0.026 0.000 0.973 160 D HN 0.496 nan 8.370 nan 0.000 0.460 161 E N 0.930 121.135 120.200 0.008 0.000 2.085 161 E HA -0.200 4.150 4.350 0.000 0.000 0.194 161 E C 1.908 178.572 176.600 0.108 0.000 0.994 161 E CA 1.312 57.718 56.400 0.011 0.000 0.801 161 E CB -0.001 29.709 29.700 0.017 0.000 0.743 161 E HN 0.153 nan 8.360 nan 0.000 0.453 162 A N 0.930 123.816 122.820 0.111 0.000 1.929 162 A HA -0.095 4.225 4.320 0.000 0.000 0.216 162 A C 2.116 179.749 177.584 0.082 0.000 1.176 162 A CA 1.052 53.160 52.037 0.118 0.000 0.628 162 A CB -0.532 18.413 19.000 -0.092 0.000 0.816 162 A HN 0.386 nan 8.150 nan 0.000 0.444 163 L N -1.176 120.080 121.223 0.055 0.000 2.017 163 L HA -0.092 4.249 4.340 0.000 0.000 0.208 163 L C 2.184 179.093 176.870 0.065 0.000 1.073 163 L CA 2.337 57.205 54.840 0.047 0.000 0.745 163 L CB -0.888 41.191 42.059 0.034 0.000 0.894 163 L HN 0.452 nan 8.230 nan 0.000 0.432 164 F N -0.134 119.782 119.950 -0.057 0.000 2.065 164 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 164 F C 2.070 177.841 175.800 -0.049 0.000 1.112 164 F CA 2.054 60.004 58.000 -0.084 0.000 1.212 164 F CB -0.606 38.293 39.000 -0.168 0.000 0.975 164 F HN 0.077 nan 8.300 nan 0.000 0.476 165 L N -0.387 120.691 121.223 -0.241 0.000 2.046 165 L HA -0.216 4.124 4.340 0.000 0.000 0.208 165 L C 2.495 179.322 176.870 -0.071 0.000 1.077 165 L CA 1.103 55.803 54.840 -0.232 0.000 0.747 165 L CB -0.887 41.248 42.059 0.127 0.000 0.896 165 L HN 0.312 nan 8.230 nan 0.000 0.432 166 L N 0.093 121.334 121.223 0.029 0.000 2.012 166 L HA -0.231 4.109 4.340 0.000 0.000 0.210 166 L C 2.278 179.163 176.870 0.025 0.000 1.073 166 L CA 1.897 56.788 54.840 0.086 0.000 0.748 166 L CB -0.302 41.802 42.059 0.075 0.000 0.891 166 L HN 0.096 nan 8.230 nan 0.000 0.431 167 I N -2.218 118.318 120.570 -0.056 0.000 2.286 167 I HA -0.202 3.968 4.170 0.000 0.000 0.245 167 I C 2.434 178.494 176.117 -0.095 0.000 1.104 167 I CA 0.912 62.175 61.300 -0.063 0.000 1.397 167 I CB -0.307 37.658 38.000 -0.058 0.000 1.072 167 I HN 0.110 nan 8.210 nan 0.000 0.417 168 V N 1.141 120.903 119.914 -0.254 0.000 2.427 168 V HA -0.185 3.935 4.120 0.000 0.000 0.248 168 V C 2.547 178.595 176.094 -0.078 0.000 1.051 168 V CA 1.983 64.134 62.300 -0.248 0.000 1.048 168 V CB 0.033 31.484 31.823 -0.620 0.000 0.666 168 V HN 0.417 nan 8.190 nan 0.000 0.456 169 V N -1.518 118.367 119.914 -0.049 0.000 2.490 169 V HA -0.293 3.828 4.120 0.000 0.000 0.250 169 V C 2.110 178.237 176.094 0.055 0.000 1.061 169 V CA 2.272 64.582 62.300 0.016 0.000 1.064 169 V CB -0.992 30.842 31.823 0.017 0.000 0.670 169 V HN 0.650 nan 8.190 nan 0.000 0.461 170 Q N -0.775 119.077 119.800 0.087 0.000 2.123 170 Q HA 0.088 4.428 4.340 0.000 0.000 0.196 170 Q C 2.317 178.387 176.000 0.116 0.000 0.958 170 Q CA 1.347 57.213 55.803 0.105 0.000 0.841 170 Q CB -0.199 28.586 28.738 0.079 0.000 0.915 170 Q HN 0.486 nan 8.270 nan 0.000 0.455 171 M N -0.054 119.613 119.600 0.111 0.000 2.296 171 M HA -0.070 4.410 4.480 0.000 0.000 0.265 171 M C 1.907 178.396 176.300 0.314 0.000 1.064 171 M CA 1.046 56.468 55.300 0.203 0.000 1.109 171 M CB -0.170 32.498 32.600 0.113 0.000 1.396 171 M HN 0.080 nan 8.290 nan 0.000 0.430 172 V N -1.214 118.834 119.914 0.224 0.000 2.602 172 V HA 0.141 4.261 4.120 0.000 0.000 0.235 172 V C 2.454 178.611 176.094 0.105 0.000 1.087 172 V CA 1.504 63.966 62.300 0.270 0.000 1.117 172 V CB -1.063 30.937 31.823 0.294 0.000 0.820 172 V HN 0.404 nan 8.190 nan 0.000 0.490 173 G N -0.120 108.703 108.800 0.039 0.000 2.424 173 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 173 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 173 G C 1.384 176.206 174.900 -0.131 0.000 1.202 173 G CA 0.625 45.681 45.100 -0.074 0.000 0.793 173 G HN 0.452 nan 8.290 nan 0.000 0.534 174 E N 1.038 121.216 120.200 -0.036 0.000 2.110 174 E HA -0.067 4.283 4.350 0.000 0.000 0.193 174 E C 2.859 179.508 176.600 0.082 0.000 0.988 174 E CA 1.009 57.429 56.400 0.033 0.000 0.804 174 E CB -0.433 29.352 29.700 0.141 0.000 0.745 174 E HN 0.370 nan 8.360 nan 0.000 0.458 175 A N 1.374 124.247 122.820 0.090 0.000 2.015 175 A HA 0.024 4.345 4.320 0.000 0.000 0.219 175 A C 2.369 179.934 177.584 -0.032 0.000 1.163 175 A CA 1.548 53.644 52.037 0.100 0.000 0.646 175 A CB -0.312 18.798 19.000 0.183 0.000 0.806 175 A HN 0.250 nan 8.150 nan 0.000 0.448 176 A N -0.022 122.730 122.820 -0.113 0.000 1.929 176 A HA -0.078 4.242 4.320 0.000 0.000 0.216 176 A C 2.225 179.645 177.584 -0.273 0.000 1.176 176 A CA 1.264 53.179 52.037 -0.204 0.000 0.628 176 A CB -0.358 18.508 19.000 -0.224 0.000 0.816 176 A HN 0.531 nan 8.150 nan 0.000 0.444 177 R N -1.937 118.309 120.500 -0.424 0.000 2.092 177 R HA 0.042 4.382 4.340 0.000 0.000 0.231 177 R C -0.581 175.262 176.300 -0.761 0.000 1.119 177 R CA 0.738 56.355 56.100 -0.805 0.000 0.970 177 R CB -0.111 29.292 30.300 -1.496 0.000 0.864 177 R HN 0.480 nan 8.270 nan 0.000 0.440 178 F N 0.112 119.976 119.950 -0.144 0.000 2.445 178 F HA 0.266 4.794 4.527 0.000 0.000 0.348 178 F C 0.917 176.738 175.800 0.036 0.000 1.125 178 F CA -0.894 57.099 58.000 -0.013 0.000 0.983 178 F CB 1.784 40.812 39.000 0.046 0.000 1.198 178 F HN -0.364 nan 8.300 nan 0.000 0.436 179 K N 1.852 122.357 120.400 0.174 0.000 2.218 179 K HA -0.239 4.081 4.320 0.000 0.000 0.205 179 K C 1.816 178.542 176.600 0.209 0.000 1.046 179 K CA 1.439 57.805 56.287 0.131 0.000 0.933 179 K CB -0.392 32.156 32.500 0.080 0.000 0.728 179 K HN 0.680 nan 8.250 nan 0.000 0.454 180 Y N 0.530 120.942 120.300 0.186 0.000 2.114 180 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 180 Y C 1.576 177.546 175.900 0.117 0.000 1.165 180 Y CA 1.921 60.114 58.100 0.155 0.000 1.148 180 Y CB -0.060 38.507 38.460 0.177 0.000 0.972 180 Y HN 0.018 nan 8.280 nan 0.000 0.504 181 I N -0.233 120.586 120.570 0.414 0.000 2.277 181 I HA -0.228 3.942 4.170 0.000 0.000 0.243 181 I C 2.490 178.739 176.117 0.219 0.000 1.094 181 I CA 1.542 63.019 61.300 0.295 0.000 1.393 181 I CB -0.576 37.579 38.000 0.259 0.000 1.078 181 I HN 0.266 nan 8.210 nan 0.000 0.417 182 E N 1.587 121.906 120.200 0.199 0.000 2.086 182 E HA -0.309 4.042 4.350 0.000 0.000 0.200 182 E C 1.875 178.576 176.600 0.168 0.000 1.012 182 E CA 1.975 58.487 56.400 0.185 0.000 0.812 182 E CB -0.021 29.702 29.700 0.038 0.000 0.743 182 E HN 0.410 nan 8.360 nan 0.000 0.453 183 N N 0.655 119.406 118.700 0.085 0.000 2.166 183 N HA -0.145 4.595 4.740 0.000 0.000 0.186 183 N C 1.904 177.424 175.510 0.018 0.000 1.019 183 N CA 0.771 53.836 53.050 0.025 0.000 0.856 183 N CB -0.373 38.089 38.487 -0.043 0.000 0.993 183 N HN 0.250 nan 8.380 nan 0.000 0.426 184 L N 0.329 121.555 121.223 0.005 0.000 2.046 184 L HA -0.118 4.222 4.340 0.000 0.000 0.208 184 L C 1.910 178.826 176.870 0.077 0.000 1.077 184 L CA 0.939 55.783 54.840 0.006 0.000 0.747 184 L CB -0.199 41.869 42.059 0.016 0.000 0.896 184 L HN -0.014 nan 8.230 nan 0.000 0.432 185 V N 0.265 120.268 119.914 0.147 0.000 2.295 185 V HA -0.330 3.790 4.120 0.000 0.000 0.246 185 V C 2.443 178.713 176.094 0.293 0.000 1.049 185 V CA 1.687 64.106 62.300 0.198 0.000 1.024 185 V CB -0.329 31.663 31.823 0.282 0.000 0.648 185 V HN 0.373 nan 8.190 nan 0.000 0.447 186 L N 0.128 121.518 121.223 0.279 0.000 2.017 186 L HA -0.188 4.152 4.340 0.000 0.000 0.208 186 L C 2.374 179.332 176.870 0.148 0.000 1.073 186 L CA 1.595 56.554 54.840 0.199 0.000 0.745 186 L CB -0.793 41.307 42.059 0.070 0.000 0.894 186 L HN 0.376 nan 8.230 nan 0.000 0.432 187 N N 0.189 118.944 118.700 0.091 0.000 2.364 187 N HA -0.140 4.600 4.740 0.000 0.000 0.183 187 N C 0.878 176.429 175.510 0.069 0.000 1.022 187 N CA 0.958 54.040 53.050 0.052 0.000 0.883 187 N CB -0.222 38.270 38.487 0.010 0.000 0.965 187 N HN 0.415 nan 8.380 nan 0.000 0.438 188 N N -0.762 117.998 118.700 0.100 0.000 2.291 188 N HA 0.071 4.811 4.740 0.000 0.000 0.244 188 N C 0.442 176.007 175.510 0.091 0.000 1.216 188 N CA -0.208 52.884 53.050 0.070 0.000 0.879 188 N CB 0.197 38.700 38.487 0.026 0.000 1.167 188 N HN 0.069 nan 8.380 nan 0.000 0.515 189 F N 1.992 121.932 119.950 -0.017 0.000 2.134 189 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 189 F C 1.442 177.224 175.800 -0.031 0.000 1.097 189 F CA 1.460 59.443 58.000 -0.029 0.000 1.264 189 F CB 0.401 39.396 39.000 -0.009 0.000 1.001 189 F HN -0.030 nan 8.300 nan 0.000 0.479 190 D N -0.626 119.861 120.400 0.146 0.000 2.402 190 D HA 0.061 4.701 4.640 0.000 0.000 0.216 190 D C 0.564 176.870 176.300 0.011 0.000 1.128 190 D CA 0.406 54.450 54.000 0.073 0.000 0.833 190 D CB -0.024 40.848 40.800 0.121 0.000 0.971 190 D HN 0.229 nan 8.370 nan 0.000 0.503 191 T N -2.806 111.743 114.554 -0.009 0.000 2.918 191 T HA 0.537 4.887 4.350 0.000 0.000 0.283 191 T C 1.507 176.180 174.700 -0.044 0.000 1.001 191 T CA -0.455 61.633 62.100 -0.020 0.000 1.041 191 T CB 2.319 71.179 68.868 -0.014 0.000 1.028 191 T HN -0.115 nan 8.240 nan 0.000 0.511 192 A N 1.337 124.135 122.820 -0.037 0.000 1.877 192 A HA -0.024 4.297 4.320 0.000 0.000 0.216 192 A C 2.280 179.832 177.584 -0.053 0.000 1.186 192 A CA 1.261 53.272 52.037 -0.044 0.000 0.620 192 A CB -0.680 18.300 19.000 -0.033 0.000 0.822 192 A HN 0.884 nan 8.150 nan 0.000 0.443 193 K N -1.115 119.258 120.400 -0.045 0.000 2.361 193 K HA 0.125 4.445 4.320 0.000 0.000 0.196 193 K C 0.287 176.854 176.600 -0.054 0.000 1.039 193 K CA 0.534 56.794 56.287 -0.046 0.000 1.001 193 K CB 0.086 32.565 32.500 -0.035 0.000 0.795 193 K HN 0.631 nan 8.250 nan 0.000 0.495 194 E N -0.659 119.507 120.200 -0.057 0.000 3.229 194 E HA -0.263 4.088 4.350 0.000 0.000 0.354 194 E C -0.505 176.070 176.600 -0.041 0.000 1.487 194 E CA 1.446 57.809 56.400 -0.062 0.000 1.617 194 E CB -0.714 28.922 29.700 -0.106 0.000 1.768 194 E HN -0.081 nan 8.360 nan 0.000 0.497 195 V N 1.913 121.802 119.914 -0.042 0.000 2.304 195 V HA 0.335 4.455 4.120 0.000 0.000 0.262 195 V C -0.089 175.985 176.094 -0.034 0.000 1.061 195 V CA 0.316 62.599 62.300 -0.028 0.000 0.872 195 V CB 0.460 32.276 31.823 -0.013 0.000 1.077 195 V HN 0.417 nan 8.190 nan 0.000 0.480 196 E N 6.440 126.620 120.200 -0.034 0.000 2.349 196 E HA 0.461 4.811 4.350 0.000 0.000 0.290 196 E C -2.685 173.895 176.600 -0.034 0.000 0.901 196 E CA -1.161 55.218 56.400 -0.036 0.000 0.800 196 E CB 2.676 32.354 29.700 -0.037 0.000 1.303 196 E HN 0.548 nan 8.360 nan 0.000 0.397 197 P HA 0.195 nan 4.420 nan 0.000 0.277 197 P C -0.333 176.941 177.300 -0.042 0.000 1.271 197 P CA -0.578 62.498 63.100 -0.041 0.000 0.795 197 P CB 0.622 32.296 31.700 -0.043 0.000 1.101 198 V N 1.865 121.748 119.914 -0.050 0.000 2.521 198 V HA 0.102 4.222 4.120 0.000 0.000 0.286 198 V C -1.911 174.150 176.094 -0.055 0.000 1.034 198 V CA -1.005 61.265 62.300 -0.050 0.000 1.045 198 V CB -0.090 31.693 31.823 -0.068 0.000 0.974 198 V HN 0.587 nan 8.190 nan 0.000 0.480 199 P HA 0.131 nan 4.420 nan 0.000 0.269 199 P C 0.379 177.630 177.300 -0.082 0.000 1.209 199 P CA -0.220 62.847 63.100 -0.055 0.000 0.776 199 P CB 0.587 32.267 31.700 -0.033 0.000 0.876 200 D N 1.607 121.947 120.400 -0.099 0.000 2.149 200 D HA -0.190 4.450 4.640 0.000 0.000 0.194 200 D C 1.787 178.002 176.300 -0.140 0.000 1.001 200 D CA 1.599 55.530 54.000 -0.114 0.000 0.849 200 D CB -0.214 40.521 40.800 -0.107 0.000 0.939 200 D HN 0.401 nan 8.370 nan 0.000 0.449 201 R N 0.110 120.490 120.500 -0.200 0.000 2.120 201 R HA -0.049 4.291 4.340 0.000 0.000 0.234 201 R C 2.350 178.499 176.300 -0.251 0.000 1.123 201 R CA 0.391 56.308 56.100 -0.305 0.000 0.975 201 R CB -0.181 29.715 30.300 -0.674 0.000 0.866 201 R HN 0.104 nan 8.270 nan 0.000 0.446 202 V N 1.318 121.128 119.914 -0.172 0.000 2.295 202 V HA -0.246 3.874 4.120 0.000 0.000 0.246 202 V C 2.249 178.226 176.094 -0.194 0.000 1.049 202 V CA 1.466 63.664 62.300 -0.170 0.000 1.024 202 V CB -0.339 31.467 31.823 -0.028 0.000 0.648 202 V HN 0.240 nan 8.190 nan 0.000 0.447 203 I N -0.253 120.219 120.570 -0.164 0.000 2.208 203 I HA -0.240 3.930 4.170 0.000 0.000 0.245 203 I C 2.351 178.370 176.117 -0.162 0.000 1.097 203 I CA 1.878 63.067 61.300 -0.185 0.000 1.363 203 I CB -0.997 36.888 38.000 -0.192 0.000 1.051 203 I HN 0.275 nan 8.210 nan 0.000 0.413 204 I N 0.295 120.794 120.570 -0.118 0.000 2.179 204 I HA -0.300 3.870 4.170 0.000 0.000 0.242 204 I C 2.624 178.696 176.117 -0.075 0.000 1.088 204 I CA 1.208 62.478 61.300 -0.051 0.000 1.357 204 I CB -0.278 37.763 38.000 0.069 0.000 1.051 204 I HN 0.150 nan 8.210 nan 0.000 0.409 205 L N 0.416 121.525 121.223 -0.189 0.000 2.012 205 L HA -0.251 4.089 4.340 0.000 0.000 0.210 205 L C 2.491 179.151 176.870 -0.351 0.000 1.073 205 L CA 1.606 56.175 54.840 -0.451 0.000 0.748 205 L CB -0.633 40.833 42.059 -0.988 0.000 0.891 205 L HN 0.283 nan 8.230 nan 0.000 0.431 206 E N 0.004 120.064 120.200 -0.232 0.000 2.209 206 E HA -0.221 4.129 4.350 0.000 0.000 0.196 206 E C 1.141 177.869 176.600 0.212 0.000 0.993 206 E CA 1.282 57.715 56.400 0.053 0.000 0.819 206 E CB -0.204 29.518 29.700 0.038 0.000 0.745 206 E HN 0.589 nan 8.360 nan 0.000 0.477 207 N N 0.155 118.930 118.700 0.125 0.000 2.268 207 N HA 0.075 4.815 4.740 0.000 0.000 0.204 207 N C 0.059 175.688 175.510 0.198 0.000 1.124 207 N CA -0.081 53.077 53.050 0.181 0.000 0.838 207 N CB 0.566 39.105 38.487 0.086 0.000 0.994 207 N HN 0.010 nan 8.380 nan 0.000 0.489 208 N N -0.878 117.966 118.700 0.239 0.000 2.390 208 N HA 0.004 4.744 4.740 0.000 0.000 0.259 208 N C 0.028 175.775 175.510 0.394 0.000 1.395 208 N CA -0.162 53.026 53.050 0.230 0.000 0.852 208 N CB 0.277 38.827 38.487 0.105 0.000 1.371 208 N HN 0.296 nan 8.380 nan 0.000 0.491 209 W N 2.013 123.506 121.300 0.322 0.000 2.379 209 W HA 0.079 4.739 4.660 -0.000 0.000 0.307 209 W C 2.009 178.647 176.519 0.198 0.000 1.200 209 W CA 1.891 59.433 57.345 0.328 0.000 1.297 209 W CB -0.619 28.987 29.460 0.243 0.000 1.140 209 W HN 0.073 nan 8.180 nan 0.000 0.507 210 G N 1.171 110.042 108.800 0.118 0.000 2.446 210 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 210 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 210 G C 1.648 176.512 174.900 -0.061 0.000 1.168 210 G CA 1.240 46.285 45.100 -0.092 0.000 0.771 210 G HN 0.401 nan 8.290 nan 0.000 0.551 211 L N -0.114 121.117 121.223 0.013 0.000 2.042 211 L HA 0.015 4.355 4.340 0.000 0.000 0.210 211 L C 2.788 179.621 176.870 -0.062 0.000 1.076 211 L CA 1.158 55.978 54.840 -0.033 0.000 0.749 211 L CB -0.161 41.888 42.059 -0.017 0.000 0.893 211 L HN 0.222 nan 8.230 nan 0.000 0.432 212 L N -0.957 120.284 121.223 0.030 0.000 2.093 212 L HA -0.162 4.178 4.340 0.000 0.000 0.208 212 L C 2.592 179.557 176.870 0.158 0.000 1.085 212 L CA 1.094 55.988 54.840 0.090 0.000 0.755 212 L CB -0.410 41.824 42.059 0.292 0.000 0.904 212 L HN 0.230 nan 8.230 nan 0.000 0.435 213 S N -0.346 115.413 115.700 0.098 0.000 2.368 213 S HA -0.143 4.327 4.470 0.000 0.000 0.225 213 S C 2.037 176.521 174.600 -0.194 0.000 1.030 213 S CA 1.104 59.320 58.200 0.026 0.000 0.999 213 S CB -0.188 62.955 63.200 -0.096 0.000 0.844 213 S HN 0.364 nan 8.310 nan 0.000 0.459 214 R N 1.105 121.498 120.500 -0.179 0.000 2.096 214 R HA 0.027 4.368 4.340 0.000 0.000 0.235 214 R C 2.526 178.697 176.300 -0.215 0.000 1.127 214 R CA 1.215 57.181 56.100 -0.224 0.000 0.968 214 R CB -0.428 29.773 30.300 -0.166 0.000 0.861 214 R HN 0.403 nan 8.270 nan 0.000 0.440 215 A N 1.122 123.843 122.820 -0.165 0.000 1.929 215 A HA -0.018 4.303 4.320 0.000 0.000 0.216 215 A C 2.338 179.966 177.584 0.074 0.000 1.176 215 A CA 1.376 53.334 52.037 -0.131 0.000 0.628 215 A CB -0.453 18.294 19.000 -0.422 0.000 0.816 215 A HN 0.368 nan 8.150 nan 0.000 0.444 216 A N 0.123 122.978 122.820 0.058 0.000 1.902 216 A HA -0.185 4.135 4.320 0.000 0.000 0.217 216 A C 2.098 179.535 177.584 -0.245 0.000 1.181 216 A CA 2.032 54.045 52.037 -0.041 0.000 0.623 216 A CB -0.463 18.229 19.000 -0.514 0.000 0.818 216 A HN 0.547 nan 8.150 nan 0.000 0.443 217 K N -0.270 119.834 120.400 -0.494 0.000 2.147 217 K HA -0.137 4.184 4.320 0.000 0.000 0.205 217 K C 1.515 177.929 176.600 -0.309 0.000 1.049 217 K CA 1.828 57.712 56.287 -0.671 0.000 0.936 217 K CB -0.199 31.716 32.500 -0.974 0.000 0.722 217 K HN 0.616 nan 8.250 nan 0.000 0.446 218 T N -2.401 112.041 114.554 -0.188 0.000 3.105 218 T HA 0.413 4.763 4.350 0.000 0.000 0.253 218 T C 0.423 175.108 174.700 -0.025 0.000 1.047 218 T CA -0.217 61.825 62.100 -0.098 0.000 0.944 218 T CB 0.408 69.225 68.868 -0.084 0.000 1.016 218 T HN 0.201 nan 8.240 nan 0.000 0.544 219 A N 1.784 124.604 122.820 0.001 0.000 2.406 219 A HA 0.530 4.850 4.320 0.000 0.000 0.243 219 A C -0.047 177.525 177.584 -0.019 0.000 1.082 219 A CA -0.617 51.432 52.037 0.020 0.000 0.786 219 A CB -0.110 18.880 19.000 -0.017 0.000 1.029 219 A HN 0.626 nan 8.150 nan 0.000 0.495 220 N N 1.951 120.636 118.700 -0.024 0.000 2.518 220 N HA 0.297 5.037 4.740 0.000 0.000 0.254 220 N C -0.911 174.578 175.510 -0.036 0.000 0.979 220 N CA -0.629 52.406 53.050 -0.024 0.000 0.930 220 N CB 0.790 39.268 38.487 -0.015 0.000 1.152 220 N HN 0.575 nan 8.380 nan 0.000 0.505 221 N N 2.173 120.856 118.700 -0.029 0.000 2.714 221 N HA -0.234 4.506 4.740 0.000 0.000 0.252 221 N C 0.932 176.410 175.510 -0.054 0.000 1.014 221 N CA 1.402 54.433 53.050 -0.031 0.000 0.735 221 N CB -0.985 37.487 38.487 -0.024 0.000 0.924 221 N HN 1.077 nan 8.380 nan 0.000 0.540 222 G N -2.794 105.959 108.800 -0.079 0.000 2.217 222 G HA2 -0.323 3.637 3.960 0.000 0.000 0.246 222 G HA3 -0.323 3.637 3.960 0.000 0.000 0.246 222 G C 0.001 174.736 174.900 -0.275 0.000 0.990 222 G CA 0.239 45.254 45.100 -0.143 0.000 0.627 222 G HN 0.461 nan 8.290 nan 0.000 0.522 223 V N 2.726 122.526 119.914 -0.190 0.000 2.364 223 V HA 0.589 4.709 4.120 0.000 0.000 0.272 223 V C 0.600 176.620 176.094 -0.123 0.000 1.036 223 V CA -1.006 61.182 62.300 -0.186 0.000 0.880 223 V CB 0.616 32.395 31.823 -0.074 0.000 0.991 223 V HN 0.205 nan 8.190 nan 0.000 0.460 224 F N 2.793 122.737 119.950 -0.010 0.000 2.607 224 F HA 0.023 4.550 4.527 0.000 0.000 0.374 224 F C 1.710 177.493 175.800 -0.028 0.000 1.104 224 F CA 0.262 58.246 58.000 -0.026 0.000 1.296 224 F CB 0.153 39.135 39.000 -0.030 0.000 1.085 224 F HN 0.605 nan 8.300 nan 0.000 0.584 225 Q N 0.776 120.677 119.800 0.169 0.000 2.077 225 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 225 Q C -0.047 175.991 176.000 0.064 0.000 0.989 225 Q CA 1.836 57.683 55.803 0.073 0.000 0.853 225 Q CB 0.124 28.881 28.738 0.032 0.000 0.907 225 Q HN 0.741 nan 8.270 nan 0.000 0.418 226 T N 1.601 116.193 114.554 0.063 0.000 2.848 226 T HA 0.419 4.769 4.350 0.000 0.000 0.285 226 T C -2.640 172.085 174.700 0.042 0.000 0.995 226 T CA -1.454 60.666 62.100 0.033 0.000 0.970 226 T CB 1.814 70.676 68.868 -0.010 0.000 0.976 226 T HN -0.001 nan 8.240 nan 0.000 0.441 227 P HA 0.178 nan 4.420 nan 0.000 0.265 227 P C -0.847 176.431 177.300 -0.038 0.000 1.187 227 P CA -0.132 62.999 63.100 0.052 0.000 0.766 227 P CB 0.368 32.097 31.700 0.048 0.000 0.820 228 L N 2.542 123.705 121.223 -0.101 0.000 2.317 228 L HA 0.449 4.790 4.340 0.000 0.000 0.281 228 L C -0.231 176.569 176.870 -0.116 0.000 1.024 228 L CA -1.073 53.659 54.840 -0.180 0.000 0.810 228 L CB 1.669 43.503 42.059 -0.375 0.000 1.240 228 L HN 0.044 nan 8.230 nan 0.000 0.427 229 V N 4.855 124.722 119.914 -0.078 0.000 2.294 229 V HA 0.337 4.457 4.120 0.000 0.000 0.272 229 V C 0.153 176.228 176.094 -0.033 0.000 1.027 229 V CA -0.371 61.910 62.300 -0.032 0.000 0.823 229 V CB 1.132 32.955 31.823 -0.001 0.000 1.030 229 V HN 0.503 nan 8.190 nan 0.000 0.457 230 L N 5.548 126.752 121.223 -0.031 0.000 2.292 230 L HA 0.753 5.094 4.340 0.000 0.000 0.284 230 L C 0.571 177.469 176.870 0.047 0.000 1.065 230 L CA 0.017 54.847 54.840 -0.017 0.000 0.806 230 L CB 1.547 43.568 42.059 -0.064 0.000 1.175 230 L HN 0.774 nan 8.230 nan 0.000 0.431 231 T N -0.850 113.724 114.554 0.033 0.000 2.841 231 T HA 0.669 5.019 4.350 0.000 0.000 0.296 231 T C -0.690 174.021 174.700 0.018 0.000 1.166 231 T CA -0.843 61.278 62.100 0.035 0.000 1.007 231 T CB 2.058 70.949 68.868 0.038 0.000 1.253 231 T HN 0.476 nan 8.240 nan 0.000 0.511 232 S N -0.370 115.320 115.700 -0.017 0.000 2.536 232 S HA 0.391 4.861 4.470 0.000 0.000 0.271 232 S C 0.409 174.942 174.600 -0.111 0.000 1.134 232 S CA -0.680 57.462 58.200 -0.097 0.000 0.897 232 S CB 0.863 63.927 63.200 -0.226 0.000 1.094 232 S HN 0.994 nan 8.310 nan 0.000 0.473 233 Y N 2.671 122.991 120.300 0.033 0.000 2.384 233 Y HA 0.093 4.643 4.550 0.000 0.000 0.289 233 Y C 1.880 177.791 175.900 0.017 0.000 1.152 233 Y CA 1.375 59.492 58.100 0.027 0.000 1.258 233 Y CB -0.782 37.699 38.460 0.035 0.000 0.979 233 Y HN 0.617 nan 8.280 nan 0.000 0.549 234 A N 1.061 123.476 122.820 -0.675 0.000 2.119 234 A HA 0.204 4.524 4.320 0.000 0.000 0.216 234 A C 0.932 178.404 177.584 -0.187 0.000 1.152 234 A CA 0.858 52.648 52.037 -0.411 0.000 0.708 234 A CB -0.688 17.951 19.000 -0.600 0.000 0.805 234 A HN 0.619 nan 8.150 nan 0.000 0.460 235 V N -2.044 117.777 119.914 -0.155 0.000 2.383 235 V HA 0.387 4.507 4.120 0.000 0.000 0.261 235 V C -3.133 172.937 176.094 -0.040 0.000 0.987 235 V CA -2.501 59.748 62.300 -0.086 0.000 0.853 235 V CB 0.720 32.487 31.823 -0.094 0.000 1.095 235 V HN 0.158 nan 8.190 nan 0.000 0.461 236 P HA 0.303 nan 4.420 nan 0.000 0.268 236 P C 1.116 178.421 177.300 0.008 0.000 1.204 236 P CA 1.670 64.778 63.100 0.013 0.000 0.768 236 P CB 1.283 33.000 31.700 0.028 0.000 0.842 237 G N 1.404 110.213 108.800 0.015 0.000 2.162 237 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 237 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 237 G C -0.061 174.846 174.900 0.011 0.000 0.976 237 G CA 0.008 45.117 45.100 0.014 0.000 0.655 237 G HN 0.553 nan 8.290 nan 0.000 0.533 238 V N 0.433 120.352 119.914 0.008 0.000 2.427 238 V HA 0.643 4.763 4.120 0.000 0.000 0.286 238 V C 0.136 176.253 176.094 0.037 0.000 1.034 238 V CA -0.496 61.811 62.300 0.011 0.000 0.893 238 V CB 1.735 33.552 31.823 -0.011 0.000 0.982 238 V HN 0.368 nan 8.190 nan 0.000 0.452 239 E N 3.197 123.433 120.200 0.060 0.000 2.256 239 E HA 0.301 4.651 4.350 0.000 0.000 0.268 239 E C -1.710 175.001 176.600 0.185 0.000 0.877 239 E CA -0.646 55.815 56.400 0.101 0.000 0.757 239 E CB 2.332 32.077 29.700 0.075 0.000 1.183 239 E HN 0.642 nan 8.360 nan 0.000 0.418 240 W N 4.897 126.186 121.300 -0.017 0.000 2.296 240 W HA 0.339 4.999 4.660 0.000 0.000 0.316 240 W C -0.758 175.766 176.519 0.008 0.000 1.022 240 W CA -1.284 56.057 57.345 -0.008 0.000 1.324 240 W CB 0.595 30.038 29.460 -0.029 0.000 1.227 240 W HN 0.405 nan 8.180 nan 0.000 0.409 241 R N 5.154 125.812 120.500 0.264 0.000 2.297 241 R HA 0.551 4.891 4.340 0.000 0.000 0.308 241 R C -0.852 175.448 176.300 -0.001 0.000 1.029 241 R CA -0.231 55.913 56.100 0.072 0.000 0.929 241 R CB 0.906 31.264 30.300 0.095 0.000 1.046 241 R HN 0.345 nan 8.270 nan 0.000 0.461 242 V N 0.850 120.708 119.914 -0.093 0.000 2.876 242 V HA 0.514 4.635 4.120 0.000 0.000 0.312 242 V C 0.247 176.430 176.094 0.147 0.000 1.085 242 V CA -0.381 61.893 62.300 -0.044 0.000 0.945 242 V CB 1.860 33.557 31.823 -0.210 0.000 1.017 242 V HN 0.940 nan 8.190 nan 0.000 0.428 243 T N -1.494 113.170 114.554 0.184 0.000 2.975 243 T HA 0.318 4.668 4.350 0.000 0.000 0.261 243 T C 0.658 175.395 174.700 0.060 0.000 0.984 243 T CA 0.685 62.914 62.100 0.214 0.000 0.911 243 T CB 0.082 69.011 68.868 0.101 0.000 1.127 243 T HN 1.364 nan 8.240 nan 0.000 0.514 244 T N -1.125 113.363 114.554 -0.108 0.000 2.906 244 T HA 0.620 4.970 4.350 0.000 0.000 0.295 244 T C 1.077 175.439 174.700 -0.563 0.000 1.061 244 T CA -0.512 61.316 62.100 -0.452 0.000 1.000 244 T CB 1.857 70.613 68.868 -0.187 0.000 1.103 244 T HN -0.192 nan 8.240 nan 0.000 0.486 245 V N 1.711 121.214 119.914 -0.685 0.000 2.392 245 V HA -0.120 4.000 4.120 0.000 0.000 0.249 245 V C 3.131 179.233 176.094 0.014 0.000 1.059 245 V CA 2.461 64.626 62.300 -0.224 0.000 1.051 245 V CB -1.499 30.298 31.823 -0.042 0.000 0.658 245 V HN 1.091 nan 8.190 nan 0.000 0.455 246 A N -0.249 122.563 122.820 -0.015 0.000 1.986 246 A HA -0.290 4.030 4.320 0.000 0.000 0.220 246 A C 2.144 179.801 177.584 0.122 0.000 1.171 246 A CA 2.082 54.153 52.037 0.057 0.000 0.640 246 A CB -0.478 18.542 19.000 0.034 0.000 0.811 246 A HN 0.667 nan 8.150 nan 0.000 0.451 247 E N -0.438 119.835 120.200 0.120 0.000 2.204 247 E HA -0.094 4.256 4.350 0.000 0.000 0.194 247 E C 1.749 178.529 176.600 0.301 0.000 0.989 247 E CA 1.324 57.853 56.400 0.215 0.000 0.824 247 E CB -0.205 29.602 29.700 0.178 0.000 0.756 247 E HN 0.685 nan 8.360 nan 0.000 0.477 248 V N -1.733 118.302 119.914 0.201 0.000 3.608 248 V HA 0.070 4.190 4.120 0.000 0.000 0.269 248 V C 0.054 176.383 176.094 0.391 0.000 1.245 248 V CA -0.018 62.413 62.300 0.220 0.000 1.138 248 V CB -0.499 31.381 31.823 0.096 0.000 0.841 248 V HN 0.147 nan 8.190 nan 0.000 0.451 249 E N 1.133 121.530 120.200 0.329 0.000 2.230 249 E HA -0.189 4.162 4.350 0.000 0.000 0.206 249 E C -0.087 176.680 176.600 0.278 0.000 1.309 249 E CA 0.210 56.785 56.400 0.292 0.000 0.697 249 E CB -1.224 28.685 29.700 0.348 0.000 1.146 249 E HN 0.544 nan 8.360 nan 0.000 0.363 250 I N 0.511 121.169 120.570 0.147 0.000 2.775 250 I HA -0.057 4.113 4.170 0.000 0.000 0.290 250 I C 1.889 177.921 176.117 -0.142 0.000 1.203 250 I CA 1.342 62.598 61.300 -0.074 0.000 1.433 250 I CB 0.683 38.388 38.000 -0.491 0.000 1.354 250 I HN 0.416 nan 8.210 nan 0.000 0.579 251 G N 6.852 115.535 108.800 -0.195 0.000 2.486 251 G HA2 0.179 4.139 3.960 0.000 0.000 0.210 251 G HA3 0.179 4.139 3.960 0.000 0.000 0.210 251 G C 0.406 175.185 174.900 -0.202 0.000 1.168 251 G CA 0.230 45.230 45.100 -0.167 0.000 0.820 251 G HN 0.530 nan 8.290 nan 0.000 0.544 252 I N -0.818 119.614 120.570 -0.231 0.000 2.775 252 I HA 0.520 4.690 4.170 0.000 0.000 0.295 252 I C -1.527 174.610 176.117 0.033 0.000 1.287 252 I CA -1.184 60.040 61.300 -0.126 0.000 1.029 252 I CB 2.120 40.098 38.000 -0.038 0.000 1.282 252 I HN -0.074 nan 8.210 nan 0.000 0.426 253 F N 6.157 126.182 119.950 0.126 0.000 2.389 253 F HA 0.388 4.915 4.527 -0.000 0.000 0.337 253 F C 0.154 175.919 175.800 -0.058 0.000 1.112 253 F CA -0.250 57.791 58.000 0.067 0.000 1.192 253 F CB 1.114 40.123 39.000 0.015 0.000 1.185 253 F HN 0.296 nan 8.300 nan 0.000 0.552 254 L N 2.817 123.853 121.223 -0.311 0.000 2.456 254 L HA 0.119 4.459 4.340 0.000 0.000 0.272 254 L C 0.065 176.881 176.870 -0.090 0.000 1.189 254 L CA 0.066 54.599 54.840 -0.510 0.000 0.846 254 L CB 0.149 41.559 42.059 -1.082 0.000 1.111 254 L HN 0.653 nan 8.230 nan 0.000 0.475 255 N N 2.425 121.101 118.700 -0.041 0.000 2.442 255 N HA 0.295 5.035 4.740 0.000 0.000 0.265 255 N C 0.261 175.792 175.510 0.035 0.000 1.138 255 N CA -0.010 53.072 53.050 0.054 0.000 0.956 255 N CB 0.719 39.215 38.487 0.015 0.000 1.067 255 N HN 0.529 nan 8.380 nan 0.000 0.474 256 V N -1.071 118.902 119.914 0.098 0.000 3.159 256 V HA 0.382 4.502 4.120 0.000 0.000 0.333 256 V C -0.071 175.988 176.094 -0.058 0.000 1.424 256 V CA -0.542 61.728 62.300 -0.049 0.000 1.125 256 V CB -0.330 31.399 31.823 -0.155 0.000 1.075 256 V HN 0.442 nan 8.190 nan 0.000 0.482 257 D N 0.000 120.409 120.400 0.015 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 257 D CB 0.000 40.828 40.800 0.046 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683