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 1zua_1_X DATA FIRST_RESID 1 DATA SEQUENCE MATFVELSTK AKMPIVGLGT WKSPLGKVKE AVKVAIDAGY RHIDCAYVYQ DATA SEQUENCE NEHEVGEAIQ EKIQEKAVKR EDLFIVSKLW PTFFERPLVR KAFEKTLKDL DATA SEQUENCE KLSYLDVYLI HWPQGFKSGD DLFPKDDKGN AIGGKATFLD AWEAMEELVD DATA SEQUENCE EGLVKALGVS NFSHFQIEKL LNKPGLKYKP VTNQVECHPY LTQEKLIQYC DATA SEQUENCE HSKGITVTAY SPLGSPDRPW AKPEDPSLLE DPKIKEIAAK HKKTAAQVLI DATA SEQUENCE RFHIQRNVIV IPKSVTPARI VENIQVFDFK LSDEEMATIL SFNRNWRACN DATA SEQUENCE VLQSSHLEDY PFNAEYXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.954 176.300 -0.577 0.000 1.140 1 M CA 0.000 55.145 55.300 -0.259 0.000 0.988 1 M CB 0.000 32.433 32.600 -0.278 0.000 1.302 2 A N 3.152 125.666 122.820 -0.509 0.000 2.462 2 A HA 0.561 4.880 4.320 -0.002 0.000 0.243 2 A C 0.583 177.766 177.584 -0.669 0.000 1.076 2 A CA 0.481 52.056 52.037 -0.770 0.000 0.773 2 A CB 0.122 19.036 19.000 -0.144 0.000 1.010 2 A HN 0.862 nan 8.150 nan 0.000 0.493 3 T N -0.153 113.983 114.554 -0.697 0.000 2.701 3 T HA 0.418 4.767 4.350 -0.002 0.000 0.303 3 T C -0.142 174.479 174.700 -0.131 0.000 1.030 3 T CA 0.101 61.960 62.100 -0.401 0.000 1.010 3 T CB 0.065 68.811 68.868 -0.202 0.000 1.007 3 T HN 0.316 nan 8.240 nan 0.000 0.532 4 F N 0.107 119.998 119.950 -0.099 0.000 2.415 4 F HA 0.493 5.018 4.527 -0.002 0.000 0.348 4 F C -0.020 175.733 175.800 -0.078 0.000 1.119 4 F CA -1.414 56.530 58.000 -0.093 0.000 1.069 4 F CB 1.771 40.723 39.000 -0.080 0.000 1.124 4 F HN 0.257 nan 8.300 nan 0.000 0.472 5 V N 3.365 123.328 119.914 0.081 0.000 2.407 5 V HA 0.107 4.226 4.120 -0.002 0.000 0.278 5 V C 0.059 176.122 176.094 -0.051 0.000 1.037 5 V CA -0.735 61.565 62.300 -0.001 0.000 0.900 5 V CB 1.400 33.209 31.823 -0.024 0.000 0.983 5 V HN 0.705 nan 8.190 nan 0.000 0.459 6 E N 4.517 124.693 120.200 -0.041 0.000 2.316 6 E HA 0.373 4.722 4.350 -0.002 0.000 0.275 6 E C -0.722 175.845 176.600 -0.055 0.000 1.029 6 E CA -0.421 55.946 56.400 -0.055 0.000 0.871 6 E CB 0.760 30.439 29.700 -0.036 0.000 1.022 6 E HN 0.556 nan 8.360 nan 0.000 0.418 7 L N 2.704 123.899 121.223 -0.047 0.000 2.454 7 L HA 0.131 4.469 4.340 -0.002 0.000 0.256 7 L C 1.797 178.662 176.870 -0.009 0.000 1.136 7 L CA -0.315 54.515 54.840 -0.017 0.000 0.804 7 L CB 1.078 43.146 42.059 0.015 0.000 1.181 7 L HN 0.703 nan 8.230 nan 0.000 0.469 8 S N -2.026 113.678 115.700 0.007 0.000 2.469 8 S HA -0.149 4.320 4.470 -0.002 0.000 0.238 8 S C 1.480 176.090 174.600 0.017 0.000 0.998 8 S CA 1.127 59.333 58.200 0.010 0.000 0.957 8 S CB -0.742 62.471 63.200 0.023 0.000 0.764 8 S HN 0.883 nan 8.310 nan 0.000 0.514 9 T N -1.505 113.062 114.554 0.022 0.000 3.113 9 T HA 0.245 4.594 4.350 -0.002 0.000 0.256 9 T C 0.720 175.420 174.700 0.000 0.000 1.131 9 T CA 0.315 62.426 62.100 0.019 0.000 1.074 9 T CB -0.315 68.566 68.868 0.021 0.000 0.944 9 T HN 0.305 nan 8.240 nan 0.000 0.516 10 K N -0.635 119.760 120.400 -0.009 0.000 3.553 10 K HA -0.108 4.210 4.320 -0.002 0.000 0.303 10 K C 0.558 177.133 176.600 -0.042 0.000 1.327 10 K CA 0.957 57.229 56.287 -0.024 0.000 0.983 10 K CB -2.663 29.825 32.500 -0.020 0.000 1.275 10 K HN 0.784 nan 8.250 nan 0.000 0.453 11 A N 1.777 124.579 122.820 -0.030 0.000 2.406 11 A HA 0.338 4.656 4.320 -0.002 0.000 0.243 11 A C 0.177 177.696 177.584 -0.107 0.000 1.082 11 A CA 0.243 52.257 52.037 -0.039 0.000 0.786 11 A CB 0.235 19.262 19.000 0.045 0.000 1.029 11 A HN 0.196 nan 8.150 nan 0.000 0.495 12 K N 1.131 121.383 120.400 -0.246 0.000 2.293 12 K HA 0.408 4.726 4.320 -0.002 0.000 0.267 12 K C -0.782 175.466 176.600 -0.586 0.000 1.010 12 K CA 0.061 56.032 56.287 -0.526 0.000 0.875 12 K CB 1.575 33.364 32.500 -1.185 0.000 1.106 12 K HN 0.745 nan 8.250 nan 0.000 0.450 13 M N 5.179 124.455 119.600 -0.539 0.000 2.088 13 M HA 0.303 4.782 4.480 -0.002 0.000 0.346 13 M C -2.495 173.548 176.300 -0.428 0.000 1.111 13 M CA -2.034 52.685 55.300 -0.969 0.000 1.017 13 M CB 1.174 33.253 32.600 -0.868 0.000 1.568 13 M HN 0.204 nan 8.290 nan 0.000 0.445 14 P HA 0.011 nan 4.420 nan 0.000 0.265 14 P C 0.324 177.716 177.300 0.153 0.000 1.193 14 P CA 0.312 63.488 63.100 0.128 0.000 0.765 14 P CB 0.488 32.313 31.700 0.209 0.000 0.823 15 I N 2.883 123.548 120.570 0.159 0.000 2.830 15 I HA -0.059 4.110 4.170 -0.002 0.000 0.263 15 I C -0.015 176.219 176.117 0.196 0.000 1.230 15 I CA 0.909 62.313 61.300 0.173 0.000 1.480 15 I CB 0.452 38.557 38.000 0.175 0.000 1.095 15 I HN 0.025 nan 8.210 nan 0.000 0.455 16 V N 0.682 120.717 119.914 0.201 0.000 2.495 16 V HA 0.699 4.818 4.120 -0.002 0.000 0.298 16 V C 0.306 176.437 176.094 0.062 0.000 1.031 16 V CA -0.474 61.893 62.300 0.112 0.000 0.871 16 V CB 1.264 33.139 31.823 0.086 0.000 0.988 16 V HN 0.223 nan 8.190 nan 0.000 0.432 17 G N 2.617 111.374 108.800 -0.072 0.000 2.730 17 G HA2 0.658 4.616 3.960 -0.002 0.000 0.289 17 G HA3 0.658 4.616 3.960 -0.002 0.000 0.289 17 G C -1.794 173.181 174.900 0.125 0.000 1.341 17 G CA -0.856 44.148 45.100 -0.160 0.000 0.932 17 G HN 0.598 nan 8.290 nan 0.000 0.481 18 L N 1.369 122.688 121.223 0.159 0.000 2.265 18 L HA 0.693 5.032 4.340 -0.002 0.000 0.288 18 L C 0.826 177.722 176.870 0.044 0.000 1.058 18 L CA -0.238 54.639 54.840 0.061 0.000 0.809 18 L CB 0.778 42.737 42.059 -0.166 0.000 1.179 18 L HN 0.632 nan 8.230 nan 0.000 0.429 19 G N 2.061 110.900 108.800 0.066 0.000 2.503 19 G HA2 0.421 4.380 3.960 -0.002 0.000 0.257 19 G HA3 0.421 4.380 3.960 -0.002 0.000 0.257 19 G C 0.405 175.348 174.900 0.072 0.000 1.214 19 G CA 0.296 45.457 45.100 0.100 0.000 0.839 19 G HN 0.820 nan 8.290 nan 0.000 0.559 20 T N -2.668 111.955 114.554 0.115 0.000 3.144 20 T HA 0.058 4.406 4.350 -0.002 0.000 0.290 20 T C 0.047 174.723 174.700 -0.041 0.000 0.966 20 T CA -0.528 61.619 62.100 0.079 0.000 0.907 20 T CB -0.098 68.871 68.868 0.168 0.000 1.152 20 T HN 0.441 nan 8.240 nan 0.000 0.532 21 W N 3.839 124.814 121.300 -0.542 0.000 2.308 21 W HA 0.456 5.114 4.660 -0.003 0.000 0.324 21 W C 0.537 176.828 176.519 -0.379 0.000 1.387 21 W CA -0.425 56.346 57.345 -0.957 0.000 1.250 21 W CB 0.016 28.865 29.460 -1.019 0.000 1.257 21 W HN 0.441 nan 8.180 nan 0.000 0.554 22 K N 2.052 122.164 120.400 -0.480 0.000 3.548 22 K HA -0.171 4.148 4.320 -0.002 0.000 0.296 22 K C 0.225 176.679 176.600 -0.244 0.000 1.324 22 K CA 0.990 56.989 56.287 -0.479 0.000 0.976 22 K CB -1.840 30.207 32.500 -0.756 0.000 1.294 22 K HN 0.351 nan 8.250 nan 0.000 0.464 23 S N 2.631 118.237 115.700 -0.156 0.000 2.455 23 S HA 0.235 4.704 4.470 -0.002 0.000 0.278 23 S C -2.170 172.393 174.600 -0.060 0.000 1.216 23 S CA -0.894 57.248 58.200 -0.096 0.000 1.055 23 S CB 0.610 63.771 63.200 -0.065 0.000 0.939 23 S HN -0.005 nan 8.310 nan 0.000 0.494 24 P HA 0.103 nan 4.420 nan 0.000 0.268 24 P C -0.469 176.809 177.300 -0.037 0.000 1.205 24 P CA -0.296 62.779 63.100 -0.042 0.000 0.771 24 P CB 0.340 32.012 31.700 -0.047 0.000 0.858 25 L N 2.315 123.526 121.223 -0.020 0.000 2.462 25 L HA 0.272 4.611 4.340 -0.002 0.000 0.272 25 L C 1.709 178.565 176.870 -0.023 0.000 1.166 25 L CA 1.002 55.823 54.840 -0.031 0.000 0.880 25 L CB -0.576 41.494 42.059 0.018 0.000 1.142 25 L HN 0.824 nan 8.230 nan 0.000 0.473 26 G N 2.499 111.279 108.800 -0.035 0.000 2.278 26 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.210 26 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.210 26 G C 0.892 175.771 174.900 -0.035 0.000 1.000 26 G CA 0.107 45.191 45.100 -0.027 0.000 0.635 26 G HN 0.625 nan 8.290 nan 0.000 0.495 27 K N -0.521 119.853 120.400 -0.044 0.000 2.474 27 K HA 0.444 4.762 4.320 -0.002 0.000 0.202 27 K C 2.008 178.574 176.600 -0.056 0.000 1.248 27 K CA 0.645 56.904 56.287 -0.048 0.000 0.946 27 K CB 0.772 33.242 32.500 -0.050 0.000 1.102 27 K HN 0.212 nan 8.250 nan 0.000 0.541 28 V N 2.529 122.406 119.914 -0.062 0.000 2.548 28 V HA -0.182 3.937 4.120 -0.002 0.000 0.249 28 V C 2.197 178.251 176.094 -0.067 0.000 1.055 28 V CA 1.803 64.065 62.300 -0.064 0.000 1.065 28 V CB -0.092 31.696 31.823 -0.059 0.000 0.681 28 V HN 0.214 nan 8.190 nan 0.000 0.462 29 K N -0.085 120.271 120.400 -0.072 0.000 2.026 29 K HA -0.271 4.048 4.320 -0.002 0.000 0.208 29 K C 2.122 178.691 176.600 -0.051 0.000 1.048 29 K CA 2.141 58.390 56.287 -0.064 0.000 0.929 29 K CB -0.196 32.266 32.500 -0.063 0.000 0.713 29 K HN 0.498 nan 8.250 nan 0.000 0.439 30 E N 0.453 120.625 120.200 -0.047 0.000 2.110 30 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 30 E C 1.608 178.177 176.600 -0.052 0.000 0.988 30 E CA 1.471 57.846 56.400 -0.042 0.000 0.804 30 E CB -0.231 29.448 29.700 -0.035 0.000 0.745 30 E HN 0.412 nan 8.360 nan 0.000 0.458 31 A N -0.044 122.737 122.820 -0.065 0.000 1.883 31 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 31 A C 2.488 180.004 177.584 -0.113 0.000 1.186 31 A CA 1.769 53.753 52.037 -0.089 0.000 0.624 31 A CB -0.819 18.127 19.000 -0.090 0.000 0.822 31 A HN 0.203 nan 8.150 nan 0.000 0.444 32 V N 0.096 119.956 119.914 -0.090 0.000 2.427 32 V HA -0.256 3.862 4.120 -0.002 0.000 0.248 32 V C 2.433 178.490 176.094 -0.061 0.000 1.051 32 V CA 2.277 64.526 62.300 -0.084 0.000 1.048 32 V CB -0.671 31.122 31.823 -0.050 0.000 0.666 32 V HN 0.537 nan 8.190 nan 0.000 0.456 33 K N -0.244 120.130 120.400 -0.044 0.000 2.026 33 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 33 K C 2.113 178.702 176.600 -0.018 0.000 1.048 33 K CA 1.409 57.683 56.287 -0.021 0.000 0.929 33 K CB -0.436 32.053 32.500 -0.017 0.000 0.713 33 K HN 0.319 nan 8.250 nan 0.000 0.439 34 V N 1.497 121.390 119.914 -0.036 0.000 2.295 34 V HA -0.282 3.836 4.120 -0.002 0.000 0.246 34 V C 2.382 178.460 176.094 -0.026 0.000 1.049 34 V CA 2.094 64.378 62.300 -0.026 0.000 1.024 34 V CB -0.696 31.105 31.823 -0.038 0.000 0.648 34 V HN 0.378 nan 8.190 nan 0.000 0.447 35 A N -0.131 122.615 122.820 -0.123 0.000 1.877 35 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 35 A C 2.179 179.808 177.584 0.075 0.000 1.186 35 A CA 2.045 53.944 52.037 -0.229 0.000 0.620 35 A CB -0.577 18.037 19.000 -0.643 0.000 0.822 35 A HN 0.502 nan 8.150 nan 0.000 0.443 36 I N -0.084 120.517 120.570 0.050 0.000 2.226 36 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 36 I C 1.807 177.992 176.117 0.114 0.000 1.100 36 I CA 1.536 62.901 61.300 0.109 0.000 1.374 36 I CB -0.465 37.576 38.000 0.069 0.000 1.057 36 I HN 0.248 nan 8.210 nan 0.000 0.413 37 D N 1.038 121.487 120.400 0.082 0.000 2.178 37 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 37 D C 2.068 178.434 176.300 0.109 0.000 0.980 37 D CA 1.454 55.502 54.000 0.079 0.000 0.842 37 D CB -0.100 40.732 40.800 0.054 0.000 0.948 37 D HN 0.359 nan 8.370 nan 0.000 0.472 38 A N -0.713 122.196 122.820 0.149 0.000 2.238 38 A HA 0.414 4.732 4.320 -0.002 0.000 0.208 38 A C 1.752 179.461 177.584 0.208 0.000 1.177 38 A CA 1.194 53.341 52.037 0.183 0.000 0.804 38 A CB -0.018 19.122 19.000 0.234 0.000 0.823 38 A HN 0.274 nan 8.150 nan 0.000 0.482 39 G N -2.631 106.295 108.800 0.210 0.000 2.184 39 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.206 39 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.206 39 G C -0.018 174.990 174.900 0.180 0.000 0.995 39 G CA -0.088 45.107 45.100 0.159 0.000 0.651 39 G HN 0.324 nan 8.290 nan 0.000 0.511 40 Y N 0.649 121.003 120.300 0.089 0.000 2.597 40 Y HA 0.488 5.038 4.550 -0.001 0.000 0.336 40 Y C 1.833 177.806 175.900 0.121 0.000 1.216 40 Y CA 0.339 58.502 58.100 0.105 0.000 1.463 40 Y CB 0.586 39.100 38.460 0.090 0.000 1.303 40 Y HN 0.040 nan 8.280 nan 0.000 0.576 41 R N 0.010 120.704 120.500 0.322 0.000 2.492 41 R HA 0.028 4.367 4.340 -0.002 0.000 0.219 41 R C -0.311 176.210 176.300 0.369 0.000 0.886 41 R CA -0.024 56.249 56.100 0.288 0.000 1.003 41 R CB -0.038 30.416 30.300 0.258 0.000 1.345 41 R HN 0.759 nan 8.270 nan 0.000 0.631 42 H N 1.761 120.997 119.070 0.276 0.000 2.620 42 H HA 0.321 4.876 4.556 -0.002 0.000 0.313 42 H C -0.668 174.824 175.328 0.273 0.000 1.075 42 H CA -0.321 55.905 56.048 0.298 0.000 1.397 42 H CB 0.666 30.558 29.762 0.216 0.000 1.446 42 H HN -0.169 nan 8.280 nan 0.000 0.493 43 I N 4.867 125.718 120.570 0.468 0.000 2.436 43 I HA 0.084 4.252 4.170 -0.002 0.000 0.289 43 I C -0.384 175.923 176.117 0.318 0.000 1.010 43 I CA -0.637 60.820 61.300 0.262 0.000 1.098 43 I CB 1.427 39.526 38.000 0.164 0.000 1.266 43 I HN 0.723 nan 8.210 nan 0.000 0.434 44 D N 5.188 125.719 120.400 0.217 0.000 2.274 44 D HA 0.534 5.173 4.640 -0.002 0.000 0.239 44 D C -0.831 175.619 176.300 0.250 0.000 1.104 44 D CA 0.139 54.288 54.000 0.249 0.000 0.840 44 D CB 1.033 41.962 40.800 0.215 0.000 1.100 44 D HN 0.514 nan 8.370 nan 0.000 0.477 45 C N 2.753 122.178 119.300 0.207 0.000 2.973 45 C HA 1.043 5.502 4.460 -0.002 0.000 0.329 45 C C -0.372 174.596 174.990 -0.036 0.000 1.327 45 C CA -0.559 58.566 59.018 0.178 0.000 1.632 45 C CB 1.029 28.838 27.740 0.115 0.000 2.098 45 C HN 0.801 nan 8.230 nan 0.000 0.469 46 A N -0.757 121.928 122.820 -0.224 0.000 2.589 46 A HA 0.590 4.909 4.320 -0.002 0.000 0.296 46 A C -0.394 177.112 177.584 -0.129 0.000 1.062 46 A CA -0.392 51.399 52.037 -0.409 0.000 0.686 46 A CB 0.193 18.534 19.000 -1.097 0.000 1.282 46 A HN 0.960 nan 8.150 nan 0.000 0.404 47 Y N 1.898 122.166 120.300 -0.053 0.000 2.114 47 Y HA -0.165 4.384 4.550 -0.002 0.000 0.282 47 Y C 2.068 177.951 175.900 -0.029 0.000 1.165 47 Y CA 3.174 61.283 58.100 0.016 0.000 1.148 47 Y CB 0.062 38.589 38.460 0.111 0.000 0.972 47 Y HN 0.497 nan 8.280 nan 0.000 0.504 48 V N -0.124 119.871 119.914 0.136 0.000 2.970 48 V HA -0.224 3.895 4.120 -0.002 0.000 0.260 48 V C 1.531 177.711 176.094 0.143 0.000 1.100 48 V CA 1.308 63.547 62.300 -0.102 0.000 1.122 48 V CB -0.837 30.524 31.823 -0.770 0.000 0.721 48 V HN 0.509 nan 8.190 nan 0.000 0.483 49 Y N 0.377 120.764 120.300 0.145 0.000 2.509 49 Y HA 0.051 4.599 4.550 -0.002 0.000 0.293 49 Y C 1.795 177.770 175.900 0.125 0.000 1.133 49 Y CA -0.049 58.173 58.100 0.204 0.000 1.283 49 Y CB -1.033 37.570 38.460 0.239 0.000 1.001 49 Y HN 0.456 nan 8.280 nan 0.000 0.555 50 Q N 0.386 120.292 119.800 0.177 0.000 2.481 50 Q HA -0.263 4.076 4.340 -0.002 0.000 0.272 50 Q C -0.063 176.027 176.000 0.150 0.000 1.157 50 Q CA 0.750 56.611 55.803 0.096 0.000 0.935 50 Q CB -1.762 27.031 28.738 0.093 0.000 1.338 50 Q HN 0.699 nan 8.270 nan 0.000 0.494 51 N N -2.402 116.381 118.700 0.138 0.000 2.167 51 N HA 0.073 4.811 4.740 -0.002 0.000 0.234 51 N C 0.465 175.944 175.510 -0.051 0.000 1.312 51 N CA 0.005 53.071 53.050 0.027 0.000 0.861 51 N CB 0.313 38.820 38.487 0.033 0.000 1.217 51 N HN 0.217 nan 8.380 nan 0.000 0.504 52 E N 0.503 120.733 120.200 0.051 0.000 2.204 52 E HA -0.207 4.142 4.350 -0.002 0.000 0.195 52 E C 1.292 177.888 176.600 -0.008 0.000 0.990 52 E CA 1.276 57.688 56.400 0.019 0.000 0.821 52 E CB -0.244 29.463 29.700 0.012 0.000 0.750 52 E HN 0.619 nan 8.360 nan 0.000 0.477 53 H N 0.479 119.521 119.070 -0.048 0.000 2.423 53 H HA 0.008 4.565 4.556 0.001 0.000 0.297 53 H C 1.407 176.717 175.328 -0.031 0.000 1.075 53 H CA 1.022 57.041 56.048 -0.048 0.000 1.342 53 H CB -0.225 29.505 29.762 -0.053 0.000 1.395 53 H HN 0.225 nan 8.280 nan 0.000 0.530 54 E N 0.767 120.623 120.200 -0.573 0.000 2.107 54 E HA -0.038 4.310 4.350 -0.002 0.000 0.191 54 E C 2.537 179.045 176.600 -0.154 0.000 0.982 54 E CA 0.837 57.044 56.400 -0.322 0.000 0.809 54 E CB 0.255 29.744 29.700 -0.351 0.000 0.756 54 E HN 0.233 nan 8.360 nan 0.000 0.459 55 V N 1.042 120.883 119.914 -0.122 0.000 2.332 55 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 55 V C 2.389 178.455 176.094 -0.046 0.000 1.055 55 V CA 2.075 64.341 62.300 -0.057 0.000 1.038 55 V CB -1.031 30.781 31.823 -0.019 0.000 0.651 55 V HN 0.392 nan 8.190 nan 0.000 0.450 56 G N -0.557 108.215 108.800 -0.047 0.000 2.440 56 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.218 56 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.218 56 G C 1.435 176.316 174.900 -0.031 0.000 1.154 56 G CA 0.965 46.042 45.100 -0.037 0.000 0.767 56 G HN 0.583 nan 8.290 nan 0.000 0.552 57 E N 0.614 120.795 120.200 -0.031 0.000 2.058 57 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 57 E C 2.964 179.549 176.600 -0.024 0.000 0.997 57 E CA 0.905 57.291 56.400 -0.023 0.000 0.801 57 E CB -0.258 29.428 29.700 -0.023 0.000 0.746 57 E HN 0.404 nan 8.360 nan 0.000 0.450 58 A N 1.270 124.070 122.820 -0.032 0.000 1.883 58 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 58 A C 2.228 179.804 177.584 -0.015 0.000 1.186 58 A CA 1.428 53.450 52.037 -0.025 0.000 0.624 58 A CB -0.729 18.252 19.000 -0.032 0.000 0.822 58 A HN 0.160 nan 8.150 nan 0.000 0.444 59 I N -0.722 119.838 120.570 -0.017 0.000 2.226 59 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 59 I C 2.833 178.943 176.117 -0.011 0.000 1.100 59 I CA 1.842 63.136 61.300 -0.011 0.000 1.374 59 I CB -0.365 37.623 38.000 -0.021 0.000 1.057 59 I HN 0.560 nan 8.210 nan 0.000 0.413 60 Q N 1.187 120.977 119.800 -0.017 0.000 2.084 60 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 60 Q C 2.030 178.027 176.000 -0.005 0.000 0.978 60 Q CA 1.762 57.557 55.803 -0.013 0.000 0.844 60 Q CB 0.015 28.744 28.738 -0.015 0.000 0.898 60 Q HN 0.518 nan 8.270 nan 0.000 0.426 61 E N 0.025 120.222 120.200 -0.005 0.000 2.077 61 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 61 E C 2.116 178.718 176.600 0.004 0.000 0.989 61 E CA 0.962 57.361 56.400 -0.001 0.000 0.800 61 E CB 0.094 29.792 29.700 -0.004 0.000 0.746 61 E HN 0.187 nan 8.360 nan 0.000 0.452 62 K N 0.605 121.008 120.400 0.006 0.000 2.097 62 K HA -0.101 4.218 4.320 -0.002 0.000 0.206 62 K C 2.133 178.743 176.600 0.017 0.000 1.049 62 K CA 0.856 57.152 56.287 0.014 0.000 0.933 62 K CB -0.247 32.265 32.500 0.019 0.000 0.717 62 K HN 0.226 nan 8.250 nan 0.000 0.442 63 I N 1.369 121.947 120.570 0.014 0.000 2.163 63 I HA -0.293 3.875 4.170 -0.002 0.000 0.240 63 I C 2.561 178.686 176.117 0.014 0.000 1.081 63 I CA 1.210 62.520 61.300 0.016 0.000 1.353 63 I CB -0.320 37.687 38.000 0.010 0.000 1.054 63 I HN 0.202 nan 8.210 nan 0.000 0.407 64 Q N 0.534 120.340 119.800 0.009 0.000 2.152 64 Q HA -0.279 4.060 4.340 -0.002 0.000 0.206 64 Q C 1.858 177.864 176.000 0.010 0.000 0.985 64 Q CA 1.984 57.792 55.803 0.008 0.000 0.863 64 Q CB -0.270 28.471 28.738 0.005 0.000 0.904 64 Q HN 0.661 nan 8.270 nan 0.000 0.422 65 E N 0.463 120.670 120.200 0.011 0.000 2.489 65 E HA -0.051 4.297 4.350 -0.002 0.000 0.193 65 E C -0.107 176.502 176.600 0.016 0.000 1.057 65 E CA 0.141 56.548 56.400 0.012 0.000 0.866 65 E CB 0.178 29.885 29.700 0.011 0.000 0.916 65 E HN 0.088 nan 8.360 nan 0.000 0.500 66 K N -1.169 119.242 120.400 0.018 0.000 3.379 66 K HA -0.208 4.111 4.320 -0.002 0.000 0.300 66 K C 0.856 177.471 176.600 0.026 0.000 1.302 66 K CA 0.458 56.758 56.287 0.021 0.000 0.877 66 K CB -1.944 30.567 32.500 0.019 0.000 1.343 66 K HN 0.300 nan 8.250 nan 0.000 0.488 67 A N 0.491 123.328 122.820 0.027 0.000 2.016 67 A HA 0.212 4.531 4.320 -0.002 0.000 0.217 67 A C 0.871 178.480 177.584 0.042 0.000 1.162 67 A CA 1.470 53.527 52.037 0.034 0.000 0.662 67 A CB 0.597 19.617 19.000 0.033 0.000 0.812 67 A HN 0.237 nan 8.150 nan 0.000 0.450 68 V N -0.819 119.120 119.914 0.042 0.000 3.204 68 V HA 0.407 4.526 4.120 -0.002 0.000 0.298 68 V C -1.754 174.369 176.094 0.048 0.000 1.328 68 V CA -1.082 61.250 62.300 0.053 0.000 1.035 68 V CB 2.318 34.179 31.823 0.064 0.000 1.095 68 V HN 0.372 nan 8.190 nan 0.000 0.442 69 K N 2.164 122.598 120.400 0.056 0.000 2.156 69 K HA 0.502 4.821 4.320 -0.002 0.000 0.254 69 K C 0.557 177.195 176.600 0.064 0.000 0.950 69 K CA -0.794 55.525 56.287 0.055 0.000 0.849 69 K CB 1.845 34.379 32.500 0.057 0.000 1.100 69 K HN 0.607 nan 8.250 nan 0.000 0.434 70 R N 2.418 122.952 120.500 0.058 0.000 2.117 70 R HA -0.206 4.132 4.340 -0.002 0.000 0.243 70 R C 1.600 177.964 176.300 0.106 0.000 1.143 70 R CA 2.324 58.458 56.100 0.057 0.000 0.968 70 R CB -0.204 30.130 30.300 0.057 0.000 0.863 70 R HN 0.829 nan 8.270 nan 0.000 0.444 71 E N -0.877 119.396 120.200 0.122 0.000 2.268 71 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 71 E C 0.514 177.189 176.600 0.126 0.000 0.995 71 E CA 1.374 57.854 56.400 0.134 0.000 0.836 71 E CB -0.123 29.629 29.700 0.087 0.000 0.763 71 E HN 0.397 nan 8.360 nan 0.000 0.491 72 D N 0.731 121.205 120.400 0.123 0.000 2.354 72 D HA 0.133 4.772 4.640 -0.002 0.000 0.209 72 D C 0.736 177.143 176.300 0.178 0.000 1.015 72 D CA 0.184 54.275 54.000 0.151 0.000 0.867 72 D CB 0.368 41.250 40.800 0.137 0.000 0.933 72 D HN 0.196 nan 8.370 nan 0.000 0.520 73 L N 0.104 121.415 121.223 0.146 0.000 2.439 73 L HA 0.267 4.606 4.340 -0.002 0.000 0.261 73 L C -0.383 176.599 176.870 0.186 0.000 1.153 73 L CA -0.468 54.467 54.840 0.159 0.000 0.808 73 L CB 0.772 42.879 42.059 0.080 0.000 1.126 73 L HN -0.180 nan 8.230 nan 0.000 0.460 74 F N 3.281 123.271 119.950 0.067 0.000 2.771 74 F HA 0.455 4.981 4.527 -0.001 0.000 0.365 74 F C -0.797 175.029 175.800 0.043 0.000 1.169 74 F CA -0.628 57.383 58.000 0.018 0.000 1.093 74 F CB 0.677 39.652 39.000 -0.042 0.000 1.363 74 F HN 0.042 nan 8.300 nan 0.000 0.496 75 I N 6.610 127.085 120.570 -0.158 0.000 2.339 75 I HA 0.425 4.593 4.170 -0.002 0.000 0.290 75 I C -0.488 175.593 176.117 -0.060 0.000 0.994 75 I CA -0.962 60.321 61.300 -0.029 0.000 1.191 75 I CB 1.263 39.208 38.000 -0.092 0.000 1.343 75 I HN 0.114 nan 8.210 nan 0.000 0.458 76 V N 5.304 125.286 119.914 0.114 0.000 2.513 76 V HA 0.638 4.757 4.120 -0.002 0.000 0.299 76 V C 0.206 176.382 176.094 0.137 0.000 1.035 76 V CA -0.288 62.093 62.300 0.134 0.000 0.889 76 V CB 1.897 33.868 31.823 0.247 0.000 0.988 76 V HN 0.907 nan 8.190 nan 0.000 0.440 77 S N 3.670 119.473 115.700 0.172 0.000 2.806 77 S HA 0.785 5.254 4.470 -0.002 0.000 0.306 77 S C -1.440 173.256 174.600 0.159 0.000 1.167 77 S CA -0.814 57.492 58.200 0.177 0.000 0.847 77 S CB 2.004 65.332 63.200 0.214 0.000 1.216 77 S HN 0.720 nan 8.310 nan 0.000 0.532 78 K N 0.946 121.386 120.400 0.066 0.000 2.498 78 K HA 0.452 4.770 4.320 -0.002 0.000 0.254 78 K C -1.834 174.737 176.600 -0.049 0.000 0.933 78 K CA -0.771 55.405 56.287 -0.185 0.000 0.806 78 K CB 1.912 34.179 32.500 -0.388 0.000 1.301 78 K HN 0.394 nan 8.250 nan 0.000 0.432 79 L N 3.418 124.492 121.223 -0.249 0.000 2.283 79 L HA 0.272 4.611 4.340 -0.002 0.000 0.287 79 L C -0.484 176.597 176.870 0.351 0.000 1.073 79 L CA -0.121 54.764 54.840 0.075 0.000 0.822 79 L CB 0.238 42.273 42.059 -0.041 0.000 1.186 79 L HN 0.649 nan 8.230 nan 0.000 0.436 80 W N 8.012 129.436 121.300 0.207 0.000 2.202 80 W HA 0.215 4.874 4.660 -0.001 0.000 0.332 80 W C -1.605 174.783 176.519 -0.218 0.000 1.263 80 W CA -1.707 55.674 57.345 0.060 0.000 1.223 80 W CB 1.615 31.116 29.460 0.069 0.000 1.128 80 W HN 0.561 nan 8.180 nan 0.000 0.573 81 P HA -0.139 nan 4.420 nan 0.000 0.239 81 P C 1.268 177.751 177.300 -1.362 0.000 1.184 81 P CA 1.468 63.512 63.100 -1.760 0.000 0.760 81 P CB -0.220 30.411 31.700 -1.781 0.000 0.884 82 T N -4.978 108.976 114.554 -0.999 0.000 3.148 82 T HA 0.077 4.425 4.350 -0.002 0.000 0.253 82 T C 0.636 174.913 174.700 -0.705 0.000 1.134 82 T CA 0.163 61.828 62.100 -0.726 0.000 1.051 82 T CB -1.010 67.457 68.868 -0.668 0.000 0.959 82 T HN 0.032 nan 8.240 nan 0.000 0.525 83 F N 0.217 120.072 119.950 -0.158 0.000 2.850 83 F HA 0.469 4.996 4.527 -0.001 0.000 0.329 83 F C 0.549 176.482 175.800 0.220 0.000 1.182 83 F CA -1.276 56.740 58.000 0.026 0.000 1.270 83 F CB 0.287 39.292 39.000 0.009 0.000 0.979 83 F HN 0.013 nan 8.300 nan 0.000 0.506 84 F N 0.695 120.708 119.950 0.104 0.000 2.615 84 F HA 0.087 4.612 4.527 -0.003 0.000 0.297 84 F C 1.254 177.109 175.800 0.091 0.000 1.124 84 F CA -0.258 57.798 58.000 0.094 0.000 1.451 84 F CB -0.695 38.336 39.000 0.052 0.000 1.103 84 F HN 0.036 nan 8.300 nan 0.000 0.569 85 E N 0.489 120.847 120.200 0.263 0.000 2.384 85 E HA 0.025 4.373 4.350 -0.002 0.000 0.266 85 E C 1.175 177.870 176.600 0.159 0.000 1.012 85 E CA -0.208 56.294 56.400 0.170 0.000 0.901 85 E CB 0.758 30.536 29.700 0.131 0.000 0.967 85 E HN 0.182 nan 8.360 nan 0.000 0.435 86 R N 2.992 123.560 120.500 0.114 0.000 2.096 86 R HA -0.166 4.173 4.340 -0.002 0.000 0.240 86 R C -0.715 175.641 176.300 0.094 0.000 1.139 86 R CA 1.601 57.758 56.100 0.095 0.000 0.952 86 R CB -1.189 29.149 30.300 0.064 0.000 0.854 86 R HN 0.463 nan 8.270 nan 0.000 0.436 87 P HA -0.112 nan 4.420 nan 0.000 0.218 87 P C 1.062 178.425 177.300 0.105 0.000 1.149 87 P CA 1.177 64.327 63.100 0.084 0.000 0.817 87 P CB -0.009 31.736 31.700 0.075 0.000 0.785 88 L N -1.537 119.774 121.223 0.146 0.000 2.240 88 L HA -0.076 4.263 4.340 -0.002 0.000 0.211 88 L C 2.308 179.284 176.870 0.176 0.000 1.106 88 L CA 0.786 55.740 54.840 0.190 0.000 0.793 88 L CB -0.964 41.281 42.059 0.309 0.000 0.927 88 L HN -0.145 nan 8.230 nan 0.000 0.446 89 V N 0.345 120.378 119.914 0.197 0.000 2.255 89 V HA -0.311 3.808 4.120 -0.002 0.000 0.247 89 V C 2.745 178.941 176.094 0.170 0.000 1.051 89 V CA 2.107 64.531 62.300 0.207 0.000 1.018 89 V CB -0.599 31.330 31.823 0.178 0.000 0.641 89 V HN 0.424 nan 8.190 nan 0.000 0.445 90 R N 0.647 121.219 120.500 0.119 0.000 2.081 90 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 90 R C 2.212 178.585 176.300 0.122 0.000 1.131 90 R CA 1.675 57.845 56.100 0.116 0.000 0.960 90 R CB -0.474 29.868 30.300 0.070 0.000 0.856 90 R HN 0.475 nan 8.270 nan 0.000 0.436 91 K N -0.350 120.091 120.400 0.068 0.000 2.057 91 K HA -0.048 4.271 4.320 -0.002 0.000 0.207 91 K C 2.053 178.631 176.600 -0.036 0.000 1.049 91 K CA 1.387 57.687 56.287 0.022 0.000 0.931 91 K CB -0.210 32.302 32.500 0.020 0.000 0.714 91 K HN 0.266 nan 8.250 nan 0.000 0.440 92 A N 1.278 124.016 122.820 -0.137 0.000 1.873 92 A HA -0.176 4.142 4.320 -0.002 0.000 0.215 92 A C 2.002 179.596 177.584 0.017 0.000 1.186 92 A CA 1.163 53.022 52.037 -0.297 0.000 0.616 92 A CB -0.722 17.813 19.000 -0.775 0.000 0.823 92 A HN 0.357 nan 8.150 nan 0.000 0.442 93 F N 1.110 121.049 119.950 -0.018 0.000 2.095 93 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 93 F C 2.143 177.878 175.800 -0.108 0.000 1.104 93 F CA 2.347 60.278 58.000 -0.116 0.000 1.232 93 F CB -0.387 38.457 39.000 -0.260 0.000 0.987 93 F HN 0.374 nan 8.300 nan 0.000 0.475 94 E N 0.071 120.190 120.200 -0.134 0.000 2.110 94 E HA -0.275 4.074 4.350 -0.002 0.000 0.193 94 E C 2.169 178.634 176.600 -0.226 0.000 0.988 94 E CA 1.422 57.699 56.400 -0.205 0.000 0.804 94 E CB -0.229 29.461 29.700 -0.017 0.000 0.745 94 E HN 0.450 nan 8.360 nan 0.000 0.458 95 K N 0.443 120.769 120.400 -0.123 0.000 2.025 95 K HA -0.119 4.199 4.320 -0.002 0.000 0.207 95 K C 2.151 178.668 176.600 -0.137 0.000 1.049 95 K CA 1.632 57.867 56.287 -0.086 0.000 0.933 95 K CB -0.048 32.465 32.500 0.022 0.000 0.714 95 K HN -0.051 nan 8.250 nan 0.000 0.438 96 T N 1.669 116.147 114.554 -0.127 0.000 2.684 96 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 96 T C 1.687 176.218 174.700 -0.283 0.000 1.036 96 T CA 1.532 63.542 62.100 -0.150 0.000 1.148 96 T CB -0.213 68.620 68.868 -0.058 0.000 0.863 96 T HN 0.171 nan 8.240 nan 0.000 0.436 97 L N 1.015 121.924 121.223 -0.523 0.000 2.056 97 L HA 0.010 4.348 4.340 -0.002 0.000 0.207 97 L C 2.309 179.019 176.870 -0.266 0.000 1.078 97 L CA 1.782 56.331 54.840 -0.485 0.000 0.749 97 L CB -0.440 41.171 42.059 -0.745 0.000 0.901 97 L HN 0.044 nan 8.230 nan 0.000 0.433 98 K N -0.164 120.102 120.400 -0.224 0.000 2.057 98 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 98 K C 1.749 178.289 176.600 -0.099 0.000 1.049 98 K CA 1.973 58.179 56.287 -0.134 0.000 0.931 98 K CB -0.480 31.953 32.500 -0.112 0.000 0.714 98 K HN 0.335 nan 8.250 nan 0.000 0.440 99 D N 0.184 120.524 120.400 -0.099 0.000 2.117 99 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 99 D C 1.759 178.039 176.300 -0.033 0.000 0.987 99 D CA 1.125 55.101 54.000 -0.040 0.000 0.829 99 D CB -0.066 40.713 40.800 -0.035 0.000 0.961 99 D HN 0.226 nan 8.370 nan 0.000 0.460 100 L N 0.012 121.189 121.223 -0.078 0.000 2.465 100 L HA -0.009 4.330 4.340 -0.002 0.000 0.224 100 L C 0.532 177.354 176.870 -0.081 0.000 1.145 100 L CA 0.405 55.199 54.840 -0.078 0.000 0.834 100 L CB -0.265 41.731 42.059 -0.104 0.000 0.944 100 L HN 0.018 nan 8.230 nan 0.000 0.451 101 K N 0.082 120.432 120.400 -0.083 0.000 3.117 101 K HA -0.179 4.140 4.320 -0.002 0.000 0.269 101 K C -0.453 176.096 176.600 -0.085 0.000 1.098 101 K CA 0.399 56.644 56.287 -0.070 0.000 0.785 101 K CB -1.909 30.565 32.500 -0.045 0.000 1.242 101 K HN 0.270 nan 8.250 nan 0.000 0.491 102 L N -0.434 120.716 121.223 -0.121 0.000 2.313 102 L HA 0.303 4.642 4.340 -0.002 0.000 0.268 102 L C 1.712 178.517 176.870 -0.108 0.000 1.010 102 L CA -0.246 54.503 54.840 -0.151 0.000 0.814 102 L CB 1.658 43.575 42.059 -0.237 0.000 1.304 102 L HN 0.174 nan 8.230 nan 0.000 0.441 103 S N -0.607 115.051 115.700 -0.069 0.000 2.503 103 S HA 0.098 4.567 4.470 -0.002 0.000 0.217 103 S C -0.135 174.552 174.600 0.146 0.000 0.999 103 S CA -0.015 58.215 58.200 0.049 0.000 0.914 103 S CB 0.021 63.291 63.200 0.118 0.000 0.782 103 S HN 0.583 nan 8.310 nan 0.000 0.520 104 Y N -1.059 119.220 120.300 -0.035 0.000 2.624 104 Y HA 0.726 5.274 4.550 -0.002 0.000 0.334 104 Y C -1.618 174.253 175.900 -0.049 0.000 1.155 104 Y CA -1.890 56.195 58.100 -0.025 0.000 1.046 104 Y CB 0.594 39.019 38.460 -0.058 0.000 1.316 104 Y HN -0.048 nan 8.280 nan 0.000 0.457 105 L N 2.771 123.995 121.223 0.001 0.000 2.334 105 L HA 0.396 4.735 4.340 -0.002 0.000 0.275 105 L C 0.344 177.194 176.870 -0.033 0.000 1.036 105 L CA -0.723 54.059 54.840 -0.097 0.000 0.807 105 L CB 1.431 43.494 42.059 0.007 0.000 1.231 105 L HN 0.827 nan 8.230 nan 0.000 0.438 106 D N 0.736 120.992 120.400 -0.240 0.000 2.123 106 D HA -0.002 4.637 4.640 -0.002 0.000 0.200 106 D C 0.077 176.185 176.300 -0.321 0.000 0.976 106 D CA 1.476 55.225 54.000 -0.419 0.000 0.831 106 D CB 0.620 40.703 40.800 -1.195 0.000 0.974 106 D HN 0.152 nan 8.370 nan 0.000 0.469 107 V N 0.331 120.120 119.914 -0.207 0.000 2.760 107 V HA 0.241 4.360 4.120 -0.002 0.000 0.309 107 V C -1.322 174.837 176.094 0.108 0.000 1.077 107 V CA -0.976 61.310 62.300 -0.023 0.000 0.910 107 V CB 2.465 34.328 31.823 0.066 0.000 1.008 107 V HN 0.003 nan 8.190 nan 0.000 0.424 108 Y N 4.652 124.914 120.300 -0.064 0.000 2.331 108 Y HA 0.745 5.294 4.550 -0.002 0.000 0.334 108 Y C -0.755 175.118 175.900 -0.045 0.000 0.960 108 Y CA -1.093 56.988 58.100 -0.032 0.000 1.130 108 Y CB 1.501 39.936 38.460 -0.041 0.000 1.164 108 Y HN 0.543 nan 8.280 nan 0.000 0.458 109 L N 6.673 127.758 121.223 -0.229 0.000 2.331 109 L HA 0.516 4.855 4.340 -0.002 0.000 0.275 109 L C -0.296 176.403 176.870 -0.284 0.000 1.022 109 L CA -1.066 53.651 54.840 -0.205 0.000 0.812 109 L CB 1.854 43.820 42.059 -0.155 0.000 1.257 109 L HN 0.531 nan 8.230 nan 0.000 0.435 110 I N 1.675 122.174 120.570 -0.120 0.000 2.517 110 I HA -0.064 4.104 4.170 -0.002 0.000 0.285 110 I C 1.289 177.437 176.117 0.051 0.000 1.106 110 I CA 0.281 61.592 61.300 0.017 0.000 1.402 110 I CB 0.611 38.682 38.000 0.117 0.000 1.399 110 I HN 0.700 nan 8.210 nan 0.000 0.535 111 H N 5.740 124.825 119.070 0.025 0.000 2.363 111 H HA -0.020 4.535 4.556 -0.003 0.000 0.301 111 H C -0.405 174.739 175.328 -0.307 0.000 1.074 111 H CA 0.916 56.930 56.048 -0.057 0.000 1.354 111 H CB 0.462 30.324 29.762 0.168 0.000 1.397 111 H HN 0.536 nan 8.280 nan 0.000 0.516 112 W N -0.977 120.387 121.300 0.107 0.000 3.138 112 W HA 0.245 4.903 4.660 -0.003 0.000 0.331 112 W C -1.898 174.636 176.519 0.024 0.000 1.166 112 W CA -1.987 55.327 57.345 -0.053 0.000 1.212 112 W CB 1.617 30.833 29.460 -0.407 0.000 1.399 112 W HN -0.107 nan 8.180 nan 0.000 0.514 113 P HA -0.123 nan 4.420 nan 0.000 0.222 113 P C 0.198 177.614 177.300 0.193 0.000 1.153 113 P CA 1.218 64.269 63.100 -0.083 0.000 0.798 113 P CB 0.289 31.506 31.700 -0.806 0.000 0.796 114 Q N 1.485 121.311 119.800 0.043 0.000 2.307 114 Q HA 0.346 4.685 4.340 -0.002 0.000 0.259 114 Q C 0.213 176.121 176.000 -0.152 0.000 0.998 114 Q CA -0.330 55.469 55.803 -0.006 0.000 0.923 114 Q CB 0.421 29.137 28.738 -0.037 0.000 1.196 114 Q HN -0.088 nan 8.270 nan 0.000 0.416 115 G N 3.288 112.078 108.800 -0.017 0.000 2.483 115 G HA2 0.390 4.349 3.960 -0.002 0.000 0.248 115 G HA3 0.390 4.349 3.960 -0.002 0.000 0.248 115 G C -0.965 173.880 174.900 -0.092 0.000 1.248 115 G CA -0.363 44.604 45.100 -0.221 0.000 0.838 115 G HN 0.534 nan 8.290 nan 0.000 0.566 116 F N -0.028 119.626 119.950 -0.493 0.000 2.507 116 F HA 0.455 4.981 4.527 -0.003 0.000 0.327 116 F C 0.738 176.359 175.800 -0.298 0.000 1.068 116 F CA -1.955 55.811 58.000 -0.389 0.000 0.965 116 F CB 2.006 40.713 39.000 -0.488 0.000 1.192 116 F HN 0.391 nan 8.300 nan 0.000 0.476 117 K N 1.405 121.785 120.400 -0.033 0.000 2.511 117 K HA 0.078 4.397 4.320 -0.002 0.000 0.280 117 K C -0.206 176.348 176.600 -0.076 0.000 1.008 117 K CA 0.236 56.490 56.287 -0.055 0.000 1.050 117 K CB 0.356 32.819 32.500 -0.062 0.000 0.889 117 K HN 0.636 nan 8.250 nan 0.000 0.484 118 S N 1.708 117.369 115.700 -0.065 0.000 2.565 118 S HA 0.623 5.092 4.470 -0.002 0.000 0.274 118 S C 0.199 174.786 174.600 -0.022 0.000 1.309 118 S CA -0.079 58.080 58.200 -0.069 0.000 1.043 118 S CB 1.480 64.672 63.200 -0.014 0.000 0.939 118 S HN 0.934 nan 8.310 nan 0.000 0.504 119 G N 1.802 110.598 108.800 -0.007 0.000 2.351 119 G HA2 0.141 4.100 3.960 -0.002 0.000 0.279 119 G HA3 0.141 4.100 3.960 -0.002 0.000 0.279 119 G C -0.724 174.210 174.900 0.057 0.000 1.297 119 G CA -0.592 44.527 45.100 0.031 0.000 0.886 119 G HN 0.475 nan 8.290 nan 0.000 0.493 120 D N 0.571 121.012 120.400 0.069 0.000 2.234 120 D HA 0.083 4.722 4.640 -0.002 0.000 0.205 120 D C 0.300 176.664 176.300 0.106 0.000 0.962 120 D CA 0.839 54.898 54.000 0.099 0.000 0.855 120 D CB 0.063 40.913 40.800 0.084 0.000 0.951 120 D HN 0.343 nan 8.370 nan 0.000 0.500 121 D N 0.582 121.029 120.400 0.079 0.000 2.308 121 D HA 0.075 4.714 4.640 -0.002 0.000 0.251 121 D C 1.559 177.925 176.300 0.109 0.000 1.127 121 D CA -0.188 53.874 54.000 0.103 0.000 0.876 121 D CB 2.132 42.981 40.800 0.082 0.000 1.176 121 D HN 0.021 nan 8.370 nan 0.000 0.446 122 L N 0.958 122.285 121.223 0.172 0.000 2.156 122 L HA -0.044 4.294 4.340 -0.002 0.000 0.208 122 L C 0.756 177.700 176.870 0.124 0.000 1.095 122 L CA 1.015 55.937 54.840 0.136 0.000 0.770 122 L CB -0.080 42.000 42.059 0.036 0.000 0.914 122 L HN 0.286 nan 8.230 nan 0.000 0.439 123 F N 0.475 120.548 119.950 0.205 0.000 2.531 123 F HA 0.310 4.836 4.527 -0.003 0.000 0.333 123 F C -2.069 173.680 175.800 -0.084 0.000 1.292 123 F CA -2.220 55.841 58.000 0.102 0.000 1.184 123 F CB 0.342 39.413 39.000 0.117 0.000 1.426 123 F HN -0.158 nan 8.300 nan 0.000 0.559 124 P HA 0.057 nan 4.420 nan 0.000 0.267 124 P C -0.532 176.676 177.300 -0.153 0.000 1.205 124 P CA -0.214 62.832 63.100 -0.090 0.000 0.765 124 P CB 1.109 32.737 31.700 -0.121 0.000 0.828 125 K N 3.185 123.537 120.400 -0.080 0.000 2.159 125 K HA 0.136 4.455 4.320 -0.002 0.000 0.266 125 K C 1.131 177.685 176.600 -0.076 0.000 0.975 125 K CA -0.461 55.777 56.287 -0.081 0.000 0.865 125 K CB 1.029 33.500 32.500 -0.049 0.000 1.087 125 K HN 0.486 nan 8.250 nan 0.000 0.446 126 D N 1.238 121.586 120.400 -0.086 0.000 2.251 126 D HA -0.217 4.422 4.640 -0.002 0.000 0.215 126 D C -0.303 175.955 176.300 -0.070 0.000 1.047 126 D CA 1.359 55.307 54.000 -0.086 0.000 0.920 126 D CB 0.090 40.807 40.800 -0.138 0.000 1.186 126 D HN 0.496 nan 8.370 nan 0.000 0.482 127 D N -0.647 119.709 120.400 -0.074 0.000 2.414 127 D HA 0.272 4.910 4.640 -0.002 0.000 0.187 127 D C -0.916 175.348 176.300 -0.060 0.000 1.255 127 D CA -0.331 53.635 54.000 -0.057 0.000 0.825 127 D CB 0.932 41.706 40.800 -0.043 0.000 1.912 127 D HN 0.362 nan 8.370 nan 0.000 0.530 128 K N 1.390 121.756 120.400 -0.055 0.000 5.377 128 K HA 0.004 4.323 4.320 -0.002 0.000 0.932 128 K C -1.032 175.526 176.600 -0.070 0.000 2.100 128 K CA 0.959 57.207 56.287 -0.065 0.000 1.318 128 K CB -1.421 31.029 32.500 -0.084 0.000 2.488 128 K HN 0.535 nan 8.250 nan 0.000 0.253 129 G N 1.476 110.228 108.800 -0.080 0.000 4.613 129 G HA2 0.284 4.242 3.960 -0.002 0.000 0.232 129 G HA3 0.284 4.242 3.960 -0.002 0.000 0.232 129 G C -0.951 173.895 174.900 -0.090 0.000 0.947 129 G CA -0.367 44.686 45.100 -0.078 0.000 0.715 129 G HN 0.478 nan 8.290 nan 0.000 0.518 130 N N 1.134 119.759 118.700 -0.126 0.000 2.503 130 N HA 0.462 5.201 4.740 -0.002 0.000 0.267 130 N C 0.778 176.270 175.510 -0.030 0.000 1.214 130 N CA -0.056 52.934 53.050 -0.100 0.000 0.959 130 N CB 1.649 39.914 38.487 -0.369 0.000 1.142 130 N HN 0.439 nan 8.380 nan 0.000 0.455 131 A N 1.684 124.523 122.820 0.031 0.000 2.561 131 A HA 0.075 4.393 4.320 -0.002 0.000 0.234 131 A C 0.524 178.053 177.584 -0.092 0.000 1.055 131 A CA 0.167 52.055 52.037 -0.249 0.000 0.756 131 A CB -0.386 18.278 19.000 -0.560 0.000 0.986 131 A HN 0.633 nan 8.150 nan 0.000 0.505 132 I N 2.448 122.887 120.570 -0.218 0.000 2.371 132 I HA 0.331 4.500 4.170 -0.002 0.000 0.290 132 I C 1.289 177.319 176.117 -0.144 0.000 1.028 132 I CA -0.151 61.079 61.300 -0.117 0.000 1.345 132 I CB 1.027 38.967 38.000 -0.101 0.000 1.407 132 I HN 0.751 nan 8.210 nan 0.000 0.501 133 G N 3.978 112.737 108.800 -0.067 0.000 2.634 133 G HA2 0.488 4.447 3.960 -0.002 0.000 0.255 133 G HA3 0.488 4.447 3.960 -0.002 0.000 0.255 133 G C 0.120 175.008 174.900 -0.021 0.000 1.205 133 G CA -0.258 44.822 45.100 -0.034 0.000 0.884 133 G HN 0.768 nan 8.290 nan 0.000 0.549 134 G N -1.247 107.550 108.800 -0.006 0.000 2.601 134 G HA2 0.464 4.423 3.960 -0.002 0.000 0.317 134 G HA3 0.464 4.423 3.960 -0.002 0.000 0.317 134 G C 0.589 175.497 174.900 0.012 0.000 1.246 134 G CA -0.585 44.511 45.100 -0.007 0.000 1.012 134 G HN 0.508 nan 8.290 nan 0.000 0.494 135 K N -0.472 119.942 120.400 0.022 0.000 2.067 135 K HA 0.213 4.532 4.320 -0.002 0.000 0.203 135 K C 1.368 177.994 176.600 0.043 0.000 1.048 135 K CA 0.753 57.055 56.287 0.025 0.000 0.954 135 K CB 0.069 32.584 32.500 0.026 0.000 0.737 135 K HN 0.455 nan 8.250 nan 0.000 0.444 136 A N 1.711 124.581 122.820 0.083 0.000 2.322 136 A HA 0.284 4.603 4.320 -0.002 0.000 0.269 136 A C 0.273 177.966 177.584 0.182 0.000 1.094 136 A CA -0.370 51.738 52.037 0.119 0.000 0.807 136 A CB 0.459 19.561 19.000 0.171 0.000 1.047 136 A HN 0.321 nan 8.150 nan 0.000 0.487 137 T N -1.578 113.027 114.554 0.086 0.000 2.937 137 T HA 0.488 4.837 4.350 -0.002 0.000 0.283 137 T C 0.755 175.370 174.700 -0.141 0.000 1.012 137 T CA 0.152 62.267 62.100 0.025 0.000 0.997 137 T CB 0.518 69.271 68.868 -0.191 0.000 1.136 137 T HN 1.073 nan 8.240 nan 0.000 0.551 138 F N 0.017 119.827 119.950 -0.234 0.000 2.333 138 F HA 0.171 4.696 4.527 -0.003 0.000 0.300 138 F C 1.647 177.319 175.800 -0.213 0.000 1.083 138 F CA 0.572 58.254 58.000 -0.529 0.000 1.395 138 F CB -1.150 37.704 39.000 -0.244 0.000 1.056 138 F HN 0.359 nan 8.300 nan 0.000 0.529 139 L N 0.496 121.470 121.223 -0.415 0.000 2.093 139 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 139 L C 2.250 179.111 176.870 -0.016 0.000 1.085 139 L CA 1.213 55.952 54.840 -0.169 0.000 0.755 139 L CB -0.832 41.033 42.059 -0.324 0.000 0.904 139 L HN 0.099 nan 8.230 nan 0.000 0.435 140 D N 0.622 120.980 120.400 -0.070 0.000 2.104 140 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 140 D C 2.236 178.551 176.300 0.025 0.000 0.994 140 D CA 1.645 55.643 54.000 -0.004 0.000 0.830 140 D CB -0.004 40.800 40.800 0.008 0.000 0.959 140 D HN 0.319 nan 8.370 nan 0.000 0.452 141 A N 1.175 123.963 122.820 -0.053 0.000 1.902 141 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 141 A C 2.154 179.774 177.584 0.060 0.000 1.181 141 A CA 1.098 53.104 52.037 -0.051 0.000 0.623 141 A CB -1.193 17.564 19.000 -0.405 0.000 0.818 141 A HN 0.420 nan 8.150 nan 0.000 0.443 142 W N 1.021 122.283 121.300 -0.063 0.000 2.338 142 W HA -0.195 4.464 4.660 -0.001 0.000 0.304 142 W C 1.835 178.367 176.519 0.021 0.000 1.212 142 W CA 2.058 59.405 57.345 0.004 0.000 1.264 142 W CB -0.230 29.266 29.460 0.060 0.000 1.142 142 W HN 0.577 nan 8.180 nan 0.000 0.512 143 E N 0.104 120.416 120.200 0.188 0.000 2.110 143 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 143 E C 2.353 178.957 176.600 0.007 0.000 0.988 143 E CA 1.438 57.895 56.400 0.096 0.000 0.804 143 E CB -0.460 29.297 29.700 0.094 0.000 0.745 143 E HN 0.211 nan 8.360 nan 0.000 0.458 144 A N 0.870 123.692 122.820 0.003 0.000 1.930 144 A HA -0.155 4.163 4.320 -0.002 0.000 0.217 144 A C 2.118 179.647 177.584 -0.091 0.000 1.175 144 A CA 1.206 53.232 52.037 -0.019 0.000 0.627 144 A CB -0.385 18.630 19.000 0.026 0.000 0.815 144 A HN 0.134 nan 8.150 nan 0.000 0.443 145 M N -0.718 118.795 119.600 -0.146 0.000 2.229 145 M HA -0.147 4.332 4.480 -0.002 0.000 0.264 145 M C 1.853 177.942 176.300 -0.353 0.000 1.063 145 M CA 1.428 56.574 55.300 -0.257 0.000 1.114 145 M CB -0.385 32.004 32.600 -0.352 0.000 1.387 145 M HN 0.461 nan 8.290 nan 0.000 0.420 146 E N 0.447 120.460 120.200 -0.311 0.000 2.153 146 E HA -0.205 4.143 4.350 -0.002 0.000 0.194 146 E C 1.737 178.291 176.600 -0.078 0.000 0.988 146 E CA 1.078 57.397 56.400 -0.135 0.000 0.811 146 E CB -0.140 29.604 29.700 0.074 0.000 0.746 146 E HN 0.593 nan 8.360 nan 0.000 0.466 147 E N 0.598 120.738 120.200 -0.101 0.000 2.153 147 E HA -0.162 4.186 4.350 -0.002 0.000 0.194 147 E C 2.080 178.576 176.600 -0.173 0.000 0.988 147 E CA 0.658 57.004 56.400 -0.091 0.000 0.811 147 E CB -0.058 29.594 29.700 -0.080 0.000 0.746 147 E HN 0.283 nan 8.360 nan 0.000 0.466 148 L N 0.396 121.444 121.223 -0.292 0.000 2.093 148 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 148 L C 2.396 179.050 176.870 -0.361 0.000 1.085 148 L CA 0.657 55.245 54.840 -0.420 0.000 0.755 148 L CB -0.454 41.174 42.059 -0.719 0.000 0.904 148 L HN 0.047 nan 8.230 nan 0.000 0.435 149 V N -0.453 119.218 119.914 -0.405 0.000 2.307 149 V HA -0.242 3.876 4.120 -0.002 0.000 0.245 149 V C 2.093 178.011 176.094 -0.293 0.000 1.045 149 V CA 1.752 63.753 62.300 -0.497 0.000 1.024 149 V CB -0.516 30.672 31.823 -1.057 0.000 0.651 149 V HN 0.373 nan 8.190 nan 0.000 0.449 150 D N 0.316 120.635 120.400 -0.135 0.000 2.149 150 D HA -0.163 4.475 4.640 -0.002 0.000 0.198 150 D C 2.045 178.314 176.300 -0.052 0.000 0.990 150 D CA 1.269 55.266 54.000 -0.005 0.000 0.839 150 D CB -0.161 40.665 40.800 0.043 0.000 0.948 150 D HN 0.571 nan 8.370 nan 0.000 0.460 151 E N -0.704 119.442 120.200 -0.090 0.000 2.489 151 E HA 0.225 4.574 4.350 -0.002 0.000 0.193 151 E C 1.124 177.675 176.600 -0.082 0.000 1.057 151 E CA 0.284 56.639 56.400 -0.076 0.000 0.866 151 E CB 0.347 30.001 29.700 -0.077 0.000 0.916 151 E HN 0.254 nan 8.360 nan 0.000 0.500 152 G N 1.206 109.938 108.800 -0.113 0.000 2.148 152 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.254 152 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.254 152 G C 0.783 175.635 174.900 -0.080 0.000 0.981 152 G CA 0.357 45.390 45.100 -0.113 0.000 0.670 152 G HN 0.310 nan 8.290 nan 0.000 0.528 153 L N -1.004 120.165 121.223 -0.090 0.000 2.375 153 L HA 0.315 4.654 4.340 -0.002 0.000 0.215 153 L C 0.726 177.600 176.870 0.007 0.000 1.108 153 L CA 0.542 55.381 54.840 -0.002 0.000 0.830 153 L CB 0.293 42.315 42.059 -0.062 0.000 0.959 153 L HN 0.162 nan 8.230 nan 0.000 0.457 154 V N -0.665 119.162 119.914 -0.145 0.000 2.686 154 V HA 0.166 4.285 4.120 -0.002 0.000 0.306 154 V C 0.387 176.379 176.094 -0.170 0.000 1.065 154 V CA -0.865 61.352 62.300 -0.138 0.000 0.894 154 V CB 2.168 33.826 31.823 -0.275 0.000 1.004 154 V HN 0.048 nan 8.190 nan 0.000 0.424 155 K N 2.377 122.711 120.400 -0.111 0.000 2.167 155 K HA 0.401 4.720 4.320 -0.002 0.000 0.203 155 K C 0.545 177.039 176.600 -0.178 0.000 1.052 155 K CA 1.328 57.522 56.287 -0.154 0.000 0.956 155 K CB 0.346 32.773 32.500 -0.122 0.000 0.735 155 K HN 0.792 nan 8.250 nan 0.000 0.451 156 A N 0.619 123.345 122.820 -0.156 0.000 2.594 156 A HA 0.581 4.899 4.320 -0.002 0.000 0.295 156 A C -1.403 176.109 177.584 -0.119 0.000 1.071 156 A CA -0.833 51.127 52.037 -0.130 0.000 0.685 156 A CB 1.092 20.075 19.000 -0.029 0.000 1.285 156 A HN 0.037 nan 8.150 nan 0.000 0.405 157 L N 0.772 121.922 121.223 -0.122 0.000 2.334 157 L HA 0.863 5.202 4.340 -0.002 0.000 0.270 157 L C 0.780 177.697 176.870 0.079 0.000 1.018 157 L CA -0.481 54.275 54.840 -0.139 0.000 0.811 157 L CB 2.000 43.726 42.059 -0.555 0.000 1.271 157 L HN 0.991 nan 8.230 nan 0.000 0.443 158 G N 0.138 109.000 108.800 0.103 0.000 2.749 158 G HA2 0.673 4.631 3.960 -0.002 0.000 0.300 158 G HA3 0.673 4.631 3.960 -0.002 0.000 0.300 158 G C -1.391 173.523 174.900 0.023 0.000 1.352 158 G CA -0.333 44.839 45.100 0.119 0.000 0.789 158 G HN 0.565 nan 8.290 nan 0.000 0.509 159 V N -2.958 116.825 119.914 -0.218 0.000 3.074 159 V HA 0.955 5.074 4.120 -0.002 0.000 0.314 159 V C -0.361 175.501 176.094 -0.387 0.000 1.117 159 V CA -0.742 61.199 62.300 -0.598 0.000 1.014 159 V CB 1.520 32.402 31.823 -1.567 0.000 1.057 159 V HN 1.286 nan 8.190 nan 0.000 0.438 160 S N 1.490 116.978 115.700 -0.352 0.000 2.536 160 S HA 0.537 5.006 4.470 -0.002 0.000 0.271 160 S C -0.196 174.357 174.600 -0.078 0.000 1.134 160 S CA -0.139 57.968 58.200 -0.155 0.000 0.897 160 S CB 0.938 64.037 63.200 -0.168 0.000 1.094 160 S HN 1.258 nan 8.310 nan 0.000 0.473 161 N N 1.310 119.982 118.700 -0.047 0.000 2.747 161 N HA -0.147 4.592 4.740 -0.002 0.000 0.249 161 N C -1.246 174.326 175.510 0.103 0.000 1.107 161 N CA 0.854 53.881 53.050 -0.040 0.000 0.707 161 N CB -1.338 36.783 38.487 -0.610 0.000 1.054 161 N HN 0.422 nan 8.380 nan 0.000 0.555 162 F N 1.218 121.075 119.950 -0.155 0.000 2.404 162 F HA 0.332 4.857 4.527 -0.002 0.000 0.339 162 F C 1.531 177.279 175.800 -0.085 0.000 1.105 162 F CA -1.269 56.620 58.000 -0.185 0.000 1.087 162 F CB 1.132 39.987 39.000 -0.241 0.000 1.143 162 F HN -0.019 nan 8.300 nan 0.000 0.491 163 S N 2.805 118.503 115.700 -0.004 0.000 2.634 163 S HA 0.076 4.545 4.470 -0.002 0.000 0.261 163 S C 1.427 175.964 174.600 -0.104 0.000 1.271 163 S CA -0.122 58.072 58.200 -0.011 0.000 0.985 163 S CB 0.420 63.613 63.200 -0.011 0.000 0.968 163 S HN 0.800 nan 8.310 nan 0.000 0.568 164 H N 0.534 119.328 119.070 -0.459 0.000 2.423 164 H HA -0.070 4.485 4.556 -0.002 0.000 0.297 164 H C 1.322 176.247 175.328 -0.673 0.000 1.075 164 H CA 1.459 56.989 56.048 -0.864 0.000 1.342 164 H CB -0.661 28.176 29.762 -1.542 0.000 1.395 164 H HN 0.611 nan 8.280 nan 0.000 0.530 165 F N 1.762 121.148 119.950 -0.940 0.000 2.171 165 F HA -0.098 4.427 4.527 -0.002 0.000 0.300 165 F C 2.933 178.544 175.800 -0.316 0.000 1.090 165 F CA 1.418 59.019 58.000 -0.666 0.000 1.293 165 F CB -0.358 38.334 39.000 -0.514 0.000 1.013 165 F HN 0.210 nan 8.300 nan 0.000 0.486 166 Q N -0.003 119.751 119.800 -0.078 0.000 2.123 166 Q HA -0.119 4.220 4.340 -0.002 0.000 0.199 166 Q C 2.352 178.404 176.000 0.087 0.000 0.966 166 Q CA 1.380 57.138 55.803 -0.076 0.000 0.845 166 Q CB -0.248 28.178 28.738 -0.519 0.000 0.907 166 Q HN 0.439 nan 8.270 nan 0.000 0.439 167 I N 0.928 121.571 120.570 0.121 0.000 2.226 167 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 167 I C 2.221 178.412 176.117 0.123 0.000 1.100 167 I CA 0.946 62.350 61.300 0.173 0.000 1.374 167 I CB -0.268 37.886 38.000 0.255 0.000 1.057 167 I HN 0.201 nan 8.210 nan 0.000 0.413 168 E N 1.000 121.243 120.200 0.072 0.000 2.085 168 E HA -0.275 4.073 4.350 -0.002 0.000 0.194 168 E C 2.081 178.714 176.600 0.055 0.000 0.994 168 E CA 1.219 57.663 56.400 0.075 0.000 0.801 168 E CB -0.261 29.445 29.700 0.010 0.000 0.743 168 E HN 0.448 nan 8.360 nan 0.000 0.453 169 K N 0.634 121.072 120.400 0.062 0.000 2.032 169 K HA -0.187 4.131 4.320 -0.002 0.000 0.209 169 K C 2.274 178.902 176.600 0.046 0.000 1.048 169 K CA 1.041 57.359 56.287 0.053 0.000 0.927 169 K CB -0.179 32.372 32.500 0.084 0.000 0.712 169 K HN -0.000 nan 8.250 nan 0.000 0.441 170 L N 1.560 122.842 121.223 0.099 0.000 1.994 170 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 170 L C 1.987 178.797 176.870 -0.099 0.000 1.071 170 L CA 1.594 56.412 54.840 -0.037 0.000 0.745 170 L CB -0.467 41.501 42.059 -0.151 0.000 0.892 170 L HN 0.244 nan 8.230 nan 0.000 0.431 171 L N -0.233 120.964 121.223 -0.043 0.000 2.265 171 L HA -0.162 4.177 4.340 -0.002 0.000 0.215 171 L C 1.503 178.369 176.870 -0.007 0.000 1.117 171 L CA 0.710 55.537 54.840 -0.022 0.000 0.782 171 L CB -0.613 41.458 42.059 0.021 0.000 0.914 171 L HN 0.385 nan 8.230 nan 0.000 0.441 172 N N -0.163 118.536 118.700 -0.002 0.000 2.336 172 N HA -0.012 4.727 4.740 -0.002 0.000 0.189 172 N C 0.480 175.982 175.510 -0.015 0.000 1.113 172 N CA 0.260 53.309 53.050 -0.002 0.000 0.858 172 N CB 0.146 38.636 38.487 0.005 0.000 0.970 172 N HN 0.238 nan 8.380 nan 0.000 0.471 173 K N 2.331 122.715 120.400 -0.026 0.000 2.447 173 K HA 0.100 4.419 4.320 -0.002 0.000 0.281 173 K C -2.405 174.189 176.600 -0.011 0.000 1.031 173 K CA -1.254 55.016 56.287 -0.028 0.000 1.019 173 K CB 0.490 32.969 32.500 -0.036 0.000 0.918 173 K HN -0.112 nan 8.250 nan 0.000 0.476 174 P HA 0.014 nan 4.420 nan 0.000 0.265 174 P C 0.128 177.431 177.300 0.005 0.000 1.193 174 P CA 0.513 63.610 63.100 -0.006 0.000 0.765 174 P CB 0.684 32.379 31.700 -0.010 0.000 0.823 175 G N 1.563 110.365 108.800 0.003 0.000 2.155 175 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.257 175 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.257 175 G C 0.023 174.934 174.900 0.018 0.000 0.983 175 G CA -0.207 44.896 45.100 0.005 0.000 0.676 175 G HN 0.603 nan 8.290 nan 0.000 0.528 176 L N -0.011 121.230 121.223 0.030 0.000 2.578 176 L HA 0.348 4.687 4.340 -0.002 0.000 0.279 176 L C 1.467 178.347 176.870 0.018 0.000 1.227 176 L CA 1.441 56.323 54.840 0.071 0.000 0.900 176 L CB 0.410 42.501 42.059 0.053 0.000 1.144 176 L HN 0.283 nan 8.230 nan 0.000 0.496 177 K N 3.980 124.388 120.400 0.012 0.000 2.287 177 K HA 0.149 4.468 4.320 -0.002 0.000 0.199 177 K C -0.675 175.617 176.600 -0.514 0.000 1.061 177 K CA 0.535 56.659 56.287 -0.272 0.000 0.976 177 K CB 0.316 32.629 32.500 -0.312 0.000 0.898 177 K HN 0.469 nan 8.250 nan 0.000 0.492 178 Y N 0.996 121.417 120.300 0.202 0.000 2.442 178 Y HA 0.317 4.866 4.550 -0.002 0.000 0.344 178 Y C -0.498 175.634 175.900 0.387 0.000 0.976 178 Y CA -1.186 57.037 58.100 0.204 0.000 1.040 178 Y CB 1.792 40.299 38.460 0.078 0.000 1.228 178 Y HN -0.321 nan 8.280 nan 0.000 0.451 179 K N 4.205 124.845 120.400 0.401 0.000 2.098 179 K HA 0.396 4.715 4.320 -0.002 0.000 0.261 179 K C -2.612 174.203 176.600 0.359 0.000 0.987 179 K CA -1.913 54.555 56.287 0.302 0.000 0.916 179 K CB 0.794 33.381 32.500 0.146 0.000 1.039 179 K HN 0.314 nan 8.250 nan 0.000 0.455 180 P HA -0.046 nan 4.420 nan 0.000 0.271 180 P C 0.588 177.965 177.300 0.128 0.000 1.216 180 P CA -0.117 63.124 63.100 0.235 0.000 0.776 180 P CB 0.840 32.548 31.700 0.014 0.000 0.881 181 V N -0.161 119.824 119.914 0.118 0.000 3.471 181 V HA 0.205 4.323 4.120 -0.002 0.000 0.258 181 V C 0.781 176.912 176.094 0.061 0.000 1.192 181 V CA 1.022 63.371 62.300 0.081 0.000 1.116 181 V CB -0.195 31.678 31.823 0.083 0.000 0.792 181 V HN 0.633 nan 8.190 nan 0.000 0.459 182 T N 0.898 115.483 114.554 0.052 0.000 2.853 182 T HA 0.475 4.824 4.350 -0.002 0.000 0.311 182 T C -1.835 172.863 174.700 -0.004 0.000 1.307 182 T CA -0.482 61.643 62.100 0.041 0.000 1.019 182 T CB 1.814 70.718 68.868 0.060 0.000 1.264 182 T HN 0.386 nan 8.240 nan 0.000 0.497 183 N N 2.584 121.285 118.700 0.002 0.000 2.483 183 N HA 0.288 5.027 4.740 -0.002 0.000 0.267 183 N C -0.981 174.533 175.510 0.007 0.000 0.998 183 N CA -0.440 52.590 53.050 -0.034 0.000 0.918 183 N CB 1.610 40.095 38.487 -0.003 0.000 1.215 183 N HN 0.640 nan 8.380 nan 0.000 0.500 184 Q N 3.458 123.264 119.800 0.010 0.000 2.349 184 Q HA 0.487 4.826 4.340 -0.002 0.000 0.254 184 Q C -0.819 175.253 176.000 0.120 0.000 0.980 184 Q CA -0.559 55.295 55.803 0.087 0.000 0.924 184 Q CB 0.531 29.338 28.738 0.114 0.000 1.209 184 Q HN 0.480 nan 8.270 nan 0.000 0.445 185 V N 0.380 120.298 119.914 0.005 0.000 3.130 185 V HA 0.522 4.641 4.120 -0.002 0.000 0.310 185 V C -0.544 175.090 176.094 -0.766 0.000 1.158 185 V CA -1.259 60.892 62.300 -0.247 0.000 1.029 185 V CB 1.753 33.501 31.823 -0.126 0.000 1.057 185 V HN 0.841 nan 8.190 nan 0.000 0.436 186 E N 0.396 119.817 120.200 -1.299 0.000 2.414 186 E HA 0.397 4.746 4.350 -0.002 0.000 0.263 186 E C -0.938 175.375 176.600 -0.478 0.000 1.000 186 E CA 0.035 55.803 56.400 -1.053 0.000 0.914 186 E CB 0.804 30.097 29.700 -0.679 0.000 0.948 186 E HN 0.980 nan 8.360 nan 0.000 0.444 187 C N 5.033 124.155 119.300 -0.297 0.000 3.113 187 C HA 0.616 5.075 4.460 -0.002 0.000 0.376 187 C C -1.801 173.249 174.990 0.101 0.000 1.077 187 C CA -0.328 58.586 59.018 -0.173 0.000 1.253 187 C CB 0.287 28.011 27.740 -0.027 0.000 1.637 187 C HN 1.085 nan 8.230 nan 0.000 0.535 188 H N 1.799 121.102 119.070 0.389 0.000 2.868 188 H HA 0.407 4.961 4.556 -0.002 0.000 0.278 188 H C -3.040 172.347 175.328 0.100 0.000 1.454 188 H CA -1.010 55.227 56.048 0.316 0.000 1.145 188 H CB -0.131 29.753 29.762 0.204 0.000 1.808 188 H HN 0.094 nan 8.280 nan 0.000 0.500 189 P HA -0.073 nan 4.420 nan 0.000 0.226 189 P C 0.236 177.705 177.300 0.282 0.000 1.153 189 P CA 1.240 64.255 63.100 -0.141 0.000 0.777 189 P CB 0.010 31.520 31.700 -0.316 0.000 0.794 190 Y N -1.787 118.817 120.300 0.507 0.000 2.466 190 Y HA 0.360 4.908 4.550 -0.002 0.000 0.272 190 Y C 0.938 177.073 175.900 0.391 0.000 1.169 190 Y CA -0.600 57.772 58.100 0.452 0.000 1.285 190 Y CB -0.188 38.553 38.460 0.469 0.000 1.078 190 Y HN -0.136 nan 8.280 nan 0.000 0.523 191 L N -0.415 120.975 121.223 0.278 0.000 2.490 191 L HA 0.342 4.681 4.340 -0.002 0.000 0.261 191 L C 0.472 177.317 176.870 -0.041 0.000 1.232 191 L CA 0.299 55.144 54.840 0.008 0.000 0.892 191 L CB 0.706 42.637 42.059 -0.213 0.000 1.085 191 L HN -0.122 nan 8.230 nan 0.000 0.491 192 T N 0.401 115.003 114.554 0.081 0.000 3.067 192 T HA 0.019 4.368 4.350 -0.002 0.000 0.261 192 T C 0.499 175.238 174.700 0.065 0.000 1.110 192 T CA 0.529 62.711 62.100 0.135 0.000 1.113 192 T CB -0.100 68.873 68.868 0.175 0.000 0.917 192 T HN 0.599 nan 8.240 nan 0.000 0.499 193 Q N 0.366 120.172 119.800 0.010 0.000 2.468 193 Q HA -0.226 4.113 4.340 -0.002 0.000 0.289 193 Q C 0.774 176.745 176.000 -0.049 0.000 1.299 193 Q CA 0.535 56.325 55.803 -0.022 0.000 0.838 193 Q CB -1.655 27.061 28.738 -0.038 0.000 1.195 193 Q HN 0.660 nan 8.270 nan 0.000 0.456 194 E N 0.664 120.834 120.200 -0.051 0.000 2.031 194 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 194 E C 1.584 178.089 176.600 -0.159 0.000 0.994 194 E CA 1.251 57.598 56.400 -0.088 0.000 0.800 194 E CB 0.044 29.703 29.700 -0.068 0.000 0.752 194 E HN 0.423 nan 8.360 nan 0.000 0.447 195 K N 0.441 120.696 120.400 -0.241 0.000 2.057 195 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 195 K C 2.235 178.629 176.600 -0.343 0.000 1.050 195 K CA 0.624 56.620 56.287 -0.485 0.000 0.935 195 K CB -0.160 31.745 32.500 -0.991 0.000 0.715 195 K HN 0.010 nan 8.250 nan 0.000 0.439 196 L N 1.604 122.769 121.223 -0.097 0.000 2.056 196 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 196 L C 1.917 178.806 176.870 0.032 0.000 1.078 196 L CA 1.471 56.381 54.840 0.115 0.000 0.749 196 L CB -0.228 41.911 42.059 0.133 0.000 0.901 196 L HN 0.118 nan 8.230 nan 0.000 0.433 197 I N -0.616 119.892 120.570 -0.104 0.000 2.226 197 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 197 I C 2.577 178.496 176.117 -0.330 0.000 1.100 197 I CA 1.444 62.569 61.300 -0.291 0.000 1.374 197 I CB -0.512 37.300 38.000 -0.315 0.000 1.057 197 I HN 0.469 nan 8.210 nan 0.000 0.413 198 Q N 0.834 120.526 119.800 -0.180 0.000 2.084 198 Q HA -0.282 4.057 4.340 -0.002 0.000 0.202 198 Q C 2.219 178.199 176.000 -0.034 0.000 0.978 198 Q CA 1.950 57.691 55.803 -0.104 0.000 0.844 198 Q CB -0.603 28.075 28.738 -0.101 0.000 0.898 198 Q HN 0.604 nan 8.270 nan 0.000 0.426 199 Y N 0.778 121.024 120.300 -0.090 0.000 2.114 199 Y HA -0.249 4.299 4.550 -0.002 0.000 0.284 199 Y C 2.570 178.484 175.900 0.023 0.000 1.143 199 Y CA 2.067 60.165 58.100 -0.003 0.000 1.135 199 Y CB -0.715 37.799 38.460 0.090 0.000 0.980 199 Y HN 0.255 nan 8.280 nan 0.000 0.499 200 C N 0.363 119.686 119.300 0.038 0.000 2.413 200 C HA -0.221 4.237 4.460 -0.002 0.000 0.277 200 C C 2.563 177.552 174.990 -0.002 0.000 1.228 200 C CA 1.729 60.738 59.018 -0.015 0.000 1.731 200 C CB -1.635 26.149 27.740 0.073 0.000 2.042 200 C HN 0.675 nan 8.230 nan 0.000 0.468 201 H N 0.652 119.676 119.070 -0.076 0.000 2.387 201 H HA -0.154 4.400 4.556 -0.002 0.000 0.299 201 H C 2.473 177.736 175.328 -0.109 0.000 1.099 201 H CA 1.538 57.540 56.048 -0.076 0.000 1.315 201 H CB -0.113 29.616 29.762 -0.054 0.000 1.380 201 H HN 0.615 nan 8.280 nan 0.000 0.513 202 S N 0.626 116.311 115.700 -0.025 0.000 2.442 202 S HA -0.082 4.386 4.470 -0.002 0.000 0.236 202 S C 1.608 176.121 174.600 -0.146 0.000 1.007 202 S CA 0.865 59.009 58.200 -0.092 0.000 0.965 202 S CB 0.094 63.225 63.200 -0.115 0.000 0.773 202 S HN 0.219 nan 8.310 nan 0.000 0.504 203 K N 0.696 120.968 120.400 -0.213 0.000 2.372 203 K HA 0.300 4.619 4.320 -0.002 0.000 0.200 203 K C 1.228 177.775 176.600 -0.089 0.000 1.022 203 K CA 0.516 56.690 56.287 -0.189 0.000 1.125 203 K CB -0.138 32.174 32.500 -0.314 0.000 0.855 203 K HN 0.559 nan 8.250 nan 0.000 0.524 204 G N 2.063 110.829 108.800 -0.056 0.000 2.160 204 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.251 204 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.251 204 G C 0.013 174.910 174.900 -0.005 0.000 1.008 204 G CA 0.018 45.099 45.100 -0.031 0.000 0.724 204 G HN 0.310 nan 8.290 nan 0.000 0.514 205 I N 1.946 122.526 120.570 0.017 0.000 2.339 205 I HA 0.360 4.529 4.170 -0.002 0.000 0.290 205 I C 1.228 177.416 176.117 0.118 0.000 0.994 205 I CA -0.379 60.950 61.300 0.048 0.000 1.191 205 I CB 1.515 39.535 38.000 0.033 0.000 1.343 205 I HN 0.274 nan 8.210 nan 0.000 0.458 206 T N 3.488 118.097 114.554 0.092 0.000 2.766 206 T HA 0.461 4.810 4.350 -0.002 0.000 0.295 206 T C -0.096 174.686 174.700 0.137 0.000 1.024 206 T CA -0.562 61.617 62.100 0.131 0.000 1.018 206 T CB 1.364 70.266 68.868 0.056 0.000 1.002 206 T HN 0.239 nan 8.240 nan 0.000 0.532 207 V N 1.400 121.409 119.914 0.160 0.000 2.540 207 V HA 0.497 4.616 4.120 -0.002 0.000 0.302 207 V C 0.152 176.289 176.094 0.072 0.000 1.035 207 V CA -0.853 61.495 62.300 0.080 0.000 0.873 207 V CB 1.982 33.816 31.823 0.019 0.000 0.992 207 V HN 1.150 nan 8.190 nan 0.000 0.428 208 T N 3.995 118.585 114.554 0.060 0.000 2.770 208 T HA 0.614 4.963 4.350 -0.002 0.000 0.283 208 T C 0.114 174.829 174.700 0.026 0.000 0.988 208 T CA -0.240 61.904 62.100 0.072 0.000 0.957 208 T CB 1.424 70.375 68.868 0.138 0.000 0.930 208 T HN 0.899 nan 8.240 nan 0.000 0.443 209 A N 4.022 126.803 122.820 -0.065 0.000 2.302 209 A HA 0.601 4.920 4.320 -0.002 0.000 0.295 209 A C -0.270 177.311 177.584 -0.005 0.000 1.235 209 A CA -0.629 51.301 52.037 -0.179 0.000 0.876 209 A CB -0.352 18.256 19.000 -0.653 0.000 1.133 209 A HN 0.826 nan 8.150 nan 0.000 0.533 210 Y N 0.931 121.245 120.300 0.023 0.000 2.432 210 Y HA 0.562 5.112 4.550 -0.001 0.000 0.322 210 Y C 0.601 176.612 175.900 0.186 0.000 1.246 210 Y CA -1.336 56.832 58.100 0.113 0.000 1.268 210 Y CB 0.369 38.920 38.460 0.152 0.000 1.276 210 Y HN 0.744 nan 8.280 nan 0.000 0.499 211 S N 1.355 117.408 115.700 0.589 0.000 3.491 211 S HA -0.132 4.337 4.470 -0.002 0.000 0.371 211 S C -1.810 173.027 174.600 0.394 0.000 0.980 211 S CA 0.686 59.178 58.200 0.486 0.000 1.204 211 S CB -1.326 62.237 63.200 0.606 0.000 0.915 211 S HN 0.847 nan 8.310 nan 0.000 0.482 212 P HA 0.030 nan 4.420 nan 0.000 0.229 212 P C 0.854 178.307 177.300 0.256 0.000 1.160 212 P CA 0.670 63.968 63.100 0.331 0.000 0.777 212 P CB 0.007 31.854 31.700 0.246 0.000 0.814 213 L N -1.576 119.750 121.223 0.171 0.000 2.653 213 L HA 0.389 4.728 4.340 -0.002 0.000 0.231 213 L C 1.408 178.306 176.870 0.047 0.000 1.153 213 L CA 0.452 55.344 54.840 0.087 0.000 0.933 213 L CB -0.763 41.339 42.059 0.072 0.000 1.175 213 L HN 0.057 nan 8.230 nan 0.000 0.473 214 G N -0.252 108.589 108.800 0.068 0.000 2.143 214 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.249 214 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.249 214 G C 0.540 175.551 174.900 0.186 0.000 0.981 214 G CA 0.321 45.477 45.100 0.092 0.000 0.665 214 G HN 0.322 nan 8.290 nan 0.000 0.528 215 S N -0.160 115.634 115.700 0.157 0.000 3.524 215 S HA -0.159 4.310 4.470 -0.002 0.000 0.377 215 S C 0.120 174.724 174.600 0.006 0.000 0.949 215 S CA 1.208 59.468 58.200 0.099 0.000 1.264 215 S CB -0.346 62.979 63.200 0.208 0.000 0.918 215 S HN 0.704 nan 8.310 nan 0.000 0.517 216 P HA -0.082 nan 4.420 nan 0.000 0.222 216 P C 0.846 178.079 177.300 -0.111 0.000 1.147 216 P CA 1.425 64.503 63.100 -0.036 0.000 0.790 216 P CB -0.143 31.540 31.700 -0.029 0.000 0.780 217 D N -0.191 120.101 120.400 -0.180 0.000 2.339 217 D HA -0.055 4.584 4.640 -0.002 0.000 0.217 217 D C 0.810 176.860 176.300 -0.416 0.000 1.050 217 D CA -0.216 53.629 54.000 -0.260 0.000 0.856 217 D CB -0.718 39.924 40.800 -0.264 0.000 0.922 217 D HN 0.265 nan 8.370 nan 0.000 0.518 218 R N 0.756 120.965 120.500 -0.485 0.000 2.640 218 R HA 0.090 4.429 4.340 -0.002 0.000 0.270 218 R C -1.786 174.073 176.300 -0.736 0.000 1.024 218 R CA -0.753 54.861 56.100 -0.809 0.000 1.085 218 R CB -0.174 29.573 30.300 -0.920 0.000 0.963 218 R HN -0.176 nan 8.270 nan 0.000 0.426 219 P HA -0.125 nan 4.420 nan 0.000 0.218 219 P C 0.286 177.541 177.300 -0.074 0.000 1.149 219 P CA 1.241 64.194 63.100 -0.246 0.000 0.817 219 P CB -0.092 31.607 31.700 -0.002 0.000 0.785 220 W N -1.218 120.142 121.300 0.099 0.000 3.405 220 W HA 0.594 5.253 4.660 -0.003 0.000 0.300 220 W C 0.164 176.757 176.519 0.123 0.000 1.286 220 W CA -0.685 56.723 57.345 0.106 0.000 1.762 220 W CB -1.338 28.197 29.460 0.125 0.000 1.087 220 W HN -0.163 nan 8.180 nan 0.000 0.703 221 A N 2.255 125.075 122.820 -0.000 0.000 2.511 221 A HA 0.323 4.642 4.320 -0.002 0.000 0.242 221 A C 0.287 177.941 177.584 0.117 0.000 1.069 221 A CA 0.010 52.099 52.037 0.086 0.000 0.763 221 A CB 0.217 19.215 19.000 -0.005 0.000 1.001 221 A HN 0.385 nan 8.150 nan 0.000 0.498 222 K N 2.603 123.090 120.400 0.146 0.000 2.259 222 K HA 0.393 4.711 4.320 -0.002 0.000 0.249 222 K C -2.195 174.442 176.600 0.062 0.000 0.942 222 K CA -1.790 54.560 56.287 0.105 0.000 0.816 222 K CB 1.880 34.457 32.500 0.129 0.000 1.155 222 K HN 0.281 nan 8.250 nan 0.000 0.428 223 P HA -0.206 nan 4.420 nan 0.000 0.220 223 P C 0.841 178.136 177.300 -0.010 0.000 1.148 223 P CA 1.046 64.151 63.100 0.008 0.000 0.803 223 P CB 0.272 31.974 31.700 0.003 0.000 0.782 224 E N -0.535 119.664 120.200 -0.002 0.000 2.427 224 E HA -0.070 4.279 4.350 -0.002 0.000 0.196 224 E C -0.097 176.467 176.600 -0.061 0.000 1.028 224 E CA 0.558 56.941 56.400 -0.027 0.000 0.864 224 E CB -0.739 28.956 29.700 -0.009 0.000 0.813 224 E HN 0.193 nan 8.360 nan 0.000 0.514 225 D N 3.143 123.524 120.400 -0.033 0.000 2.400 225 D HA 0.146 4.785 4.640 -0.002 0.000 0.238 225 D C -2.232 173.885 176.300 -0.304 0.000 1.157 225 D CA -1.624 52.316 54.000 -0.100 0.000 0.889 225 D CB 0.428 41.284 40.800 0.094 0.000 1.199 225 D HN 0.048 nan 8.370 nan 0.000 0.436 226 P HA 0.025 nan 4.420 nan 0.000 0.264 226 P C -0.821 176.256 177.300 -0.371 0.000 1.183 226 P CA 0.266 62.964 63.100 -0.671 0.000 0.763 226 P CB 0.515 31.458 31.700 -1.262 0.000 0.807 227 S N 2.440 118.075 115.700 -0.109 0.000 2.652 227 S HA 0.217 4.686 4.470 -0.002 0.000 0.252 227 S C 1.233 175.831 174.600 -0.004 0.000 1.219 227 S CA -0.466 57.708 58.200 -0.042 0.000 1.151 227 S CB 0.099 63.269 63.200 -0.050 0.000 1.080 227 S HN 0.339 nan 8.310 nan 0.000 0.481 228 L N 2.108 123.295 121.223 -0.059 0.000 2.051 228 L HA -0.181 4.158 4.340 -0.002 0.000 0.214 228 L C 1.927 178.732 176.870 -0.108 0.000 1.076 228 L CA 1.616 56.332 54.840 -0.207 0.000 0.758 228 L CB -0.379 41.481 42.059 -0.331 0.000 0.890 228 L HN 0.621 nan 8.230 nan 0.000 0.433 229 L N -0.916 120.269 121.223 -0.062 0.000 2.275 229 L HA -0.160 4.179 4.340 -0.002 0.000 0.215 229 L C 2.051 178.901 176.870 -0.034 0.000 1.119 229 L CA 0.931 55.748 54.840 -0.039 0.000 0.790 229 L CB -0.282 41.763 42.059 -0.024 0.000 0.919 229 L HN 0.298 nan 8.230 nan 0.000 0.443 230 E N -1.182 118.996 120.200 -0.037 0.000 2.452 230 E HA -0.049 4.300 4.350 -0.002 0.000 0.197 230 E C 0.348 176.924 176.600 -0.039 0.000 1.022 230 E CA -0.269 56.110 56.400 -0.035 0.000 0.890 230 E CB 0.259 29.937 29.700 -0.037 0.000 0.918 230 E HN 0.225 nan 8.360 nan 0.000 0.496 231 D N 2.000 122.375 120.400 -0.041 0.000 2.412 231 D HA -0.039 4.599 4.640 -0.002 0.000 0.257 231 D C -1.492 174.774 176.300 -0.056 0.000 1.217 231 D CA -1.614 52.353 54.000 -0.055 0.000 0.897 231 D CB 1.178 41.941 40.800 -0.061 0.000 1.132 231 D HN -0.046 nan 8.370 nan 0.000 0.493 232 P HA -0.131 nan 4.420 nan 0.000 0.220 232 P C 0.961 178.249 177.300 -0.020 0.000 1.148 232 P CA 0.806 63.882 63.100 -0.040 0.000 0.803 232 P CB 0.431 32.104 31.700 -0.045 0.000 0.782 233 K N -0.456 119.920 120.400 -0.041 0.000 2.103 233 K HA 0.033 4.352 4.320 -0.002 0.000 0.204 233 K C 2.107 178.787 176.600 0.134 0.000 1.052 233 K CA 0.643 56.960 56.287 0.051 0.000 0.945 233 K CB -0.919 31.609 32.500 0.047 0.000 0.722 233 K HN 0.180 nan 8.250 nan 0.000 0.443 234 I N 1.524 122.152 120.570 0.097 0.000 2.226 234 I HA -0.224 3.944 4.170 -0.002 0.000 0.245 234 I C 1.953 178.108 176.117 0.063 0.000 1.100 234 I CA 1.277 62.640 61.300 0.104 0.000 1.374 234 I CB -0.676 37.349 38.000 0.040 0.000 1.057 234 I HN 0.185 nan 8.210 nan 0.000 0.413 235 K N 0.450 120.867 120.400 0.028 0.000 2.147 235 K HA -0.221 4.097 4.320 -0.002 0.000 0.205 235 K C 1.992 178.608 176.600 0.027 0.000 1.049 235 K CA 1.257 57.554 56.287 0.017 0.000 0.936 235 K CB -0.126 32.373 32.500 -0.002 0.000 0.722 235 K HN 0.388 nan 8.250 nan 0.000 0.446 236 E N 1.255 121.477 120.200 0.036 0.000 2.072 236 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 236 E C 1.946 178.577 176.600 0.051 0.000 0.985 236 E CA 0.952 57.374 56.400 0.036 0.000 0.801 236 E CB 0.004 29.730 29.700 0.042 0.000 0.750 236 E HN 0.245 nan 8.360 nan 0.000 0.452 237 I N 0.927 121.551 120.570 0.091 0.000 2.315 237 I HA -0.201 3.968 4.170 -0.002 0.000 0.248 237 I C 2.549 178.779 176.117 0.187 0.000 1.117 237 I CA 0.847 62.230 61.300 0.138 0.000 1.404 237 I CB -0.231 37.870 38.000 0.169 0.000 1.071 237 I HN 0.194 nan 8.210 nan 0.000 0.419 238 A N 0.771 123.662 122.820 0.119 0.000 1.873 238 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 238 A C 2.560 180.162 177.584 0.031 0.000 1.186 238 A CA 1.745 53.825 52.037 0.072 0.000 0.616 238 A CB -0.858 18.155 19.000 0.023 0.000 0.823 238 A HN 0.403 nan 8.150 nan 0.000 0.442 239 A N -0.261 122.567 122.820 0.013 0.000 1.908 239 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 239 A C 2.104 179.668 177.584 -0.032 0.000 1.181 239 A CA 2.200 54.229 52.037 -0.013 0.000 0.627 239 A CB -0.508 18.485 19.000 -0.012 0.000 0.818 239 A HN 0.538 nan 8.150 nan 0.000 0.445 240 K N -1.172 119.199 120.400 -0.048 0.000 2.074 240 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 240 K C 1.752 178.229 176.600 -0.204 0.000 1.048 240 K CA 1.727 57.931 56.287 -0.138 0.000 0.926 240 K CB -0.228 32.143 32.500 -0.214 0.000 0.713 240 K HN 0.668 nan 8.250 nan 0.000 0.444 241 H N 0.204 119.247 119.070 -0.046 0.000 2.551 241 H HA 0.089 4.644 4.556 -0.002 0.000 0.266 241 H C -0.053 175.185 175.328 -0.150 0.000 0.977 241 H CA 0.707 56.700 56.048 -0.093 0.000 1.163 241 H CB 0.375 30.040 29.762 -0.162 0.000 1.381 241 H HN 0.159 nan 8.280 nan 0.000 0.581 242 K N 0.911 121.288 120.400 -0.039 0.000 3.096 242 K HA -0.144 4.175 4.320 -0.002 0.000 0.266 242 K C -0.179 176.352 176.600 -0.115 0.000 1.043 242 K CA 0.496 56.746 56.287 -0.062 0.000 0.758 242 K CB -0.590 31.883 32.500 -0.046 0.000 1.260 242 K HN 0.163 nan 8.250 nan 0.000 0.481 243 K N 0.232 120.541 120.400 -0.151 0.000 2.346 243 K HA 0.394 4.713 4.320 -0.002 0.000 0.238 243 K C 0.614 177.138 176.600 -0.126 0.000 1.039 243 K CA -0.418 55.727 56.287 -0.236 0.000 0.861 243 K CB 1.448 33.617 32.500 -0.551 0.000 1.278 243 K HN 0.220 nan 8.250 nan 0.000 0.460 244 T N -2.579 111.911 114.554 -0.106 0.000 2.874 244 T HA 0.394 4.743 4.350 -0.002 0.000 0.281 244 T C 1.381 176.065 174.700 -0.027 0.000 0.994 244 T CA -0.103 61.966 62.100 -0.051 0.000 1.015 244 T CB 1.321 70.168 68.868 -0.035 0.000 1.028 244 T HN 0.476 nan 8.240 nan 0.000 0.523 245 A N 1.420 124.234 122.820 -0.009 0.000 1.892 245 A HA 0.076 4.395 4.320 -0.002 0.000 0.218 245 A C 2.687 180.282 177.584 0.019 0.000 1.188 245 A CA 2.284 54.325 52.037 0.006 0.000 0.631 245 A CB -1.672 17.325 19.000 -0.005 0.000 0.822 245 A HN 1.339 nan 8.150 nan 0.000 0.447 246 A N -0.795 122.036 122.820 0.017 0.000 1.892 246 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 246 A C 2.128 179.750 177.584 0.063 0.000 1.188 246 A CA 1.953 54.013 52.037 0.038 0.000 0.631 246 A CB -0.729 18.291 19.000 0.033 0.000 0.822 246 A HN 0.683 nan 8.150 nan 0.000 0.447 247 Q N -0.718 119.111 119.800 0.048 0.000 2.124 247 Q HA -0.111 4.227 4.340 -0.002 0.000 0.202 247 Q C 2.118 178.240 176.000 0.203 0.000 0.977 247 Q CA 1.586 57.444 55.803 0.092 0.000 0.850 247 Q CB -0.352 28.392 28.738 0.009 0.000 0.901 247 Q HN 0.511 nan 8.270 nan 0.000 0.429 248 V N 0.969 120.981 119.914 0.163 0.000 2.358 248 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 248 V C 2.104 178.276 176.094 0.131 0.000 1.047 248 V CA 1.428 63.848 62.300 0.200 0.000 1.035 248 V CB -0.422 31.482 31.823 0.135 0.000 0.658 248 V HN 0.356 nan 8.190 nan 0.000 0.452 249 L N -0.808 120.473 121.223 0.097 0.000 2.131 249 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 249 L C 2.244 179.245 176.870 0.217 0.000 1.092 249 L CA 1.500 56.402 54.840 0.103 0.000 0.759 249 L CB -0.419 41.690 42.059 0.082 0.000 0.903 249 L HN 0.294 nan 8.230 nan 0.000 0.435 250 I N -0.811 119.870 120.570 0.185 0.000 2.277 250 I HA -0.205 3.964 4.170 -0.002 0.000 0.243 250 I C 2.719 178.903 176.117 0.112 0.000 1.094 250 I CA 0.639 62.055 61.300 0.193 0.000 1.393 250 I CB -0.150 37.912 38.000 0.103 0.000 1.078 250 I HN 0.123 nan 8.210 nan 0.000 0.417 251 R N 1.117 121.629 120.500 0.021 0.000 2.120 251 R HA -0.228 4.110 4.340 -0.002 0.000 0.234 251 R C 2.175 178.419 176.300 -0.093 0.000 1.123 251 R CA 1.489 57.499 56.100 -0.151 0.000 0.975 251 R CB -0.878 29.220 30.300 -0.336 0.000 0.866 251 R HN 0.289 nan 8.270 nan 0.000 0.446 252 F N 0.669 120.512 119.950 -0.178 0.000 2.087 252 F HA -0.319 4.207 4.527 -0.002 0.000 0.299 252 F C 1.945 177.577 175.800 -0.280 0.000 1.100 252 F CA 2.186 60.034 58.000 -0.253 0.000 1.226 252 F CB -0.456 38.349 39.000 -0.325 0.000 0.983 252 F HN 0.197 nan 8.300 nan 0.000 0.479 253 H N 0.062 119.048 119.070 -0.140 0.000 2.389 253 H HA -0.067 4.488 4.556 -0.002 0.000 0.299 253 H C 2.595 177.818 175.328 -0.175 0.000 1.081 253 H CA 1.881 57.794 56.048 -0.226 0.000 1.345 253 H CB -0.631 29.112 29.762 -0.031 0.000 1.393 253 H HN 0.348 nan 8.280 nan 0.000 0.520 254 I N 1.186 121.745 120.570 -0.019 0.000 2.194 254 I HA -0.304 3.865 4.170 -0.002 0.000 0.246 254 I C 2.262 178.325 176.117 -0.089 0.000 1.093 254 I CA 1.409 62.684 61.300 -0.041 0.000 1.355 254 I CB -0.272 37.665 38.000 -0.105 0.000 1.046 254 I HN 0.250 nan 8.210 nan 0.000 0.413 255 Q N 0.252 119.954 119.800 -0.164 0.000 2.436 255 Q HA -0.075 4.264 4.340 -0.002 0.000 0.209 255 Q C 1.606 177.508 176.000 -0.164 0.000 0.965 255 Q CA 0.610 56.316 55.803 -0.161 0.000 0.910 255 Q CB 0.053 28.685 28.738 -0.178 0.000 0.980 255 Q HN 0.523 nan 8.270 nan 0.000 0.491 256 R N 0.412 120.792 120.500 -0.201 0.000 2.359 256 R HA 0.117 4.456 4.340 -0.002 0.000 0.231 256 R C 0.091 176.381 176.300 -0.016 0.000 0.913 256 R CA -0.101 55.910 56.100 -0.147 0.000 1.075 256 R CB -0.000 30.138 30.300 -0.269 0.000 1.087 256 R HN 0.264 nan 8.270 nan 0.000 0.515 257 N N 0.577 119.265 118.700 -0.020 0.000 2.735 257 N HA -0.163 4.576 4.740 -0.002 0.000 0.248 257 N C -1.232 174.320 175.510 0.069 0.000 1.083 257 N CA 0.051 53.106 53.050 0.008 0.000 0.703 257 N CB -0.257 38.203 38.487 -0.045 0.000 1.005 257 N HN -0.058 nan 8.380 nan 0.000 0.550 258 V N 2.206 122.167 119.914 0.078 0.000 2.417 258 V HA 0.423 4.542 4.120 -0.002 0.000 0.291 258 V C 0.777 176.924 176.094 0.088 0.000 1.024 258 V CA -0.616 61.747 62.300 0.105 0.000 0.861 258 V CB 1.574 33.462 31.823 0.108 0.000 0.985 258 V HN 0.120 nan 8.190 nan 0.000 0.436 259 I N 4.727 125.345 120.570 0.081 0.000 2.754 259 I HA 0.264 4.432 4.170 -0.002 0.000 0.285 259 I C 0.025 176.172 176.117 0.050 0.000 1.166 259 I CA 0.516 61.873 61.300 0.094 0.000 1.417 259 I CB 0.999 39.072 38.000 0.122 0.000 1.382 259 I HN 0.396 nan 8.210 nan 0.000 0.588 260 V N 7.261 127.211 119.914 0.059 0.000 2.851 260 V HA 0.533 4.652 4.120 -0.002 0.000 0.307 260 V C -0.613 175.499 176.094 0.030 0.000 1.129 260 V CA -0.560 61.739 62.300 -0.002 0.000 0.932 260 V CB 2.035 33.855 31.823 -0.004 0.000 1.024 260 V HN 0.599 nan 8.190 nan 0.000 0.426 261 I N 4.308 124.905 120.570 0.044 0.000 2.954 261 I HA 0.557 4.726 4.170 -0.002 0.000 0.312 261 I C -2.550 173.633 176.117 0.110 0.000 1.391 261 I CA -1.819 59.509 61.300 0.046 0.000 0.906 261 I CB 1.255 39.271 38.000 0.027 0.000 2.079 261 I HN 0.377 nan 8.210 nan 0.000 0.618 262 P HA 0.009 nan 4.420 nan 0.000 0.268 262 P C -0.622 176.745 177.300 0.112 0.000 1.205 262 P CA 0.103 63.282 63.100 0.132 0.000 0.771 262 P CB 1.158 32.940 31.700 0.137 0.000 0.858 263 K N 2.046 122.494 120.400 0.081 0.000 2.159 263 K HA 0.486 4.805 4.320 -0.002 0.000 0.266 263 K C -0.929 175.672 176.600 0.001 0.000 0.975 263 K CA -0.408 55.897 56.287 0.031 0.000 0.865 263 K CB 1.037 33.543 32.500 0.011 0.000 1.087 263 K HN 0.486 nan 8.250 nan 0.000 0.446 264 S N 2.037 117.720 115.700 -0.027 0.000 2.550 264 S HA 0.346 4.815 4.470 -0.002 0.000 0.270 264 S C -0.196 174.365 174.600 -0.066 0.000 1.145 264 S CA -0.494 57.680 58.200 -0.043 0.000 0.852 264 S CB 1.201 64.389 63.200 -0.020 0.000 1.119 264 S HN 0.423 nan 8.310 nan 0.000 0.465 265 V N 0.697 120.571 119.914 -0.066 0.000 3.427 265 V HA 0.454 4.573 4.120 -0.002 0.000 0.305 265 V C 0.289 176.350 176.094 -0.054 0.000 1.412 265 V CA 0.027 62.288 62.300 -0.066 0.000 1.086 265 V CB 0.005 31.787 31.823 -0.069 0.000 0.964 265 V HN 0.687 nan 8.190 nan 0.000 0.439 266 T N 3.450 117.977 114.554 -0.045 0.000 2.733 266 T HA 0.382 4.731 4.350 -0.002 0.000 0.294 266 T C -1.709 172.975 174.700 -0.027 0.000 0.956 266 T CA -0.689 61.391 62.100 -0.034 0.000 0.987 266 T CB 1.650 70.501 68.868 -0.028 0.000 0.920 266 T HN 0.181 nan 8.240 nan 0.000 0.470 267 P HA -0.168 nan 4.420 nan 0.000 0.216 267 P C 1.483 178.781 177.300 -0.003 0.000 1.157 267 P CA 0.962 64.052 63.100 -0.017 0.000 0.880 267 P CB 0.135 31.827 31.700 -0.014 0.000 0.791 268 A N -0.622 122.197 122.820 -0.003 0.000 1.969 268 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 268 A C 2.227 179.817 177.584 0.010 0.000 1.169 268 A CA 1.402 53.441 52.037 0.004 0.000 0.635 268 A CB -0.911 18.088 19.000 -0.002 0.000 0.810 268 A HN 0.088 nan 8.150 nan 0.000 0.445 269 R N -0.612 119.892 120.500 0.007 0.000 2.073 269 R HA 0.072 4.410 4.340 -0.002 0.000 0.229 269 R C 1.939 178.267 176.300 0.047 0.000 1.120 269 R CA 1.274 57.384 56.100 0.017 0.000 0.967 269 R CB -0.433 29.871 30.300 0.007 0.000 0.862 269 R HN 0.544 nan 8.270 nan 0.000 0.436 270 I N 0.317 120.909 120.570 0.036 0.000 2.151 270 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 270 I C 2.215 178.444 176.117 0.188 0.000 1.080 270 I CA 1.388 62.726 61.300 0.064 0.000 1.339 270 I CB -0.323 37.640 38.000 -0.062 0.000 1.039 270 I HN -0.011 nan 8.210 nan 0.000 0.409 271 V N 0.572 120.551 119.914 0.108 0.000 2.307 271 V HA -0.296 3.823 4.120 -0.002 0.000 0.245 271 V C 2.501 178.620 176.094 0.041 0.000 1.045 271 V CA 2.185 64.543 62.300 0.096 0.000 1.024 271 V CB -0.662 31.187 31.823 0.043 0.000 0.651 271 V HN 0.508 nan 8.190 nan 0.000 0.449 272 E N 0.456 120.672 120.200 0.027 0.000 2.118 272 E HA -0.271 4.078 4.350 -0.002 0.000 0.195 272 E C 1.861 178.466 176.600 0.008 0.000 0.992 272 E CA 1.572 57.971 56.400 -0.002 0.000 0.804 272 E CB -0.108 29.595 29.700 0.004 0.000 0.741 272 E HN 0.575 nan 8.360 nan 0.000 0.458 273 N N 0.402 119.142 118.700 0.066 0.000 2.453 273 N HA -0.088 4.651 4.740 -0.002 0.000 0.183 273 N C 1.472 176.991 175.510 0.015 0.000 1.041 273 N CA 0.625 53.721 53.050 0.077 0.000 0.900 273 N CB 0.034 38.615 38.487 0.157 0.000 0.961 273 N HN 0.337 nan 8.380 nan 0.000 0.443 274 I N 0.210 120.751 120.570 -0.048 0.000 3.956 274 I HA 0.032 4.201 4.170 -0.002 0.000 0.333 274 I C -0.186 175.885 176.117 -0.076 0.000 1.302 274 I CA 0.136 61.346 61.300 -0.150 0.000 1.122 274 I CB 0.270 38.002 38.000 -0.447 0.000 1.013 274 I HN -0.066 nan 8.210 nan 0.000 0.405 275 Q N 1.113 120.829 119.800 -0.141 0.000 3.150 275 Q HA 0.149 4.487 4.340 -0.002 0.000 0.297 275 Q C 0.489 176.519 176.000 0.051 0.000 1.382 275 Q CA -0.199 55.525 55.803 -0.131 0.000 1.059 275 Q CB 0.580 29.155 28.738 -0.271 0.000 1.559 275 Q HN 0.378 nan 8.270 nan 0.000 0.548 276 V N -3.006 116.887 119.914 -0.036 0.000 3.166 276 V HA 0.293 4.412 4.120 -0.002 0.000 0.332 276 V C 0.148 175.895 176.094 -0.578 0.000 1.434 276 V CA -0.137 62.051 62.300 -0.186 0.000 1.121 276 V CB -0.438 31.197 31.823 -0.313 0.000 1.062 276 V HN 0.375 nan 8.190 nan 0.000 0.489 277 F N 1.911 121.937 119.950 0.126 0.000 2.683 277 F HA 0.426 4.952 4.527 -0.002 0.000 0.306 277 F C 1.177 177.013 175.800 0.059 0.000 1.102 277 F CA -0.184 57.840 58.000 0.039 0.000 1.244 277 F CB 0.726 39.741 39.000 0.026 0.000 1.029 277 F HN 0.384 nan 8.300 nan 0.000 0.545 278 D N -0.168 120.371 120.400 0.233 0.000 2.563 278 D HA 0.116 4.754 4.640 -0.002 0.000 0.237 278 D C -0.098 176.363 176.300 0.267 0.000 1.282 278 D CA -0.074 54.052 54.000 0.210 0.000 0.816 278 D CB -0.493 40.426 40.800 0.197 0.000 1.066 278 D HN 0.171 nan 8.370 nan 0.000 0.501 279 F N -0.907 119.033 119.950 -0.017 0.000 2.685 279 F HA 0.762 5.288 4.527 -0.002 0.000 0.315 279 F C -1.582 174.159 175.800 -0.098 0.000 1.126 279 F CA -1.329 56.644 58.000 -0.045 0.000 0.950 279 F CB 1.647 40.602 39.000 -0.075 0.000 1.360 279 F HN -0.195 nan 8.300 nan 0.000 0.469 280 K N 2.257 122.519 120.400 -0.230 0.000 2.501 280 K HA 0.618 4.937 4.320 -0.002 0.000 0.252 280 K C -1.877 174.588 176.600 -0.225 0.000 0.934 280 K CA -0.718 55.369 56.287 -0.332 0.000 0.797 280 K CB 2.081 34.501 32.500 -0.132 0.000 1.270 280 K HN 0.892 nan 8.250 nan 0.000 0.431 281 L N 3.329 124.393 121.223 -0.264 0.000 2.380 281 L HA 0.219 4.557 4.340 -0.002 0.000 0.273 281 L C 0.660 177.540 176.870 0.015 0.000 1.138 281 L CA -0.387 54.417 54.840 -0.061 0.000 0.832 281 L CB 1.300 43.327 42.059 -0.055 0.000 1.124 281 L HN 0.782 nan 8.230 nan 0.000 0.454 282 S N 0.504 116.261 115.700 0.096 0.000 2.608 282 S HA 0.057 4.526 4.470 -0.002 0.000 0.261 282 S C 0.659 175.274 174.600 0.026 0.000 1.314 282 S CA -0.721 57.515 58.200 0.059 0.000 0.992 282 S CB 0.953 64.197 63.200 0.073 0.000 0.935 282 S HN 0.607 nan 8.310 nan 0.000 0.564 283 D N 0.730 121.137 120.400 0.012 0.000 2.133 283 D HA -0.143 4.496 4.640 -0.002 0.000 0.195 283 D C 1.751 178.053 176.300 0.003 0.000 0.997 283 D CA 1.753 55.753 54.000 0.000 0.000 0.840 283 D CB -0.396 40.402 40.800 -0.002 0.000 0.947 283 D HN 0.846 nan 8.370 nan 0.000 0.452 284 E N 0.411 120.617 120.200 0.010 0.000 2.077 284 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 284 E C 1.851 178.450 176.600 -0.001 0.000 0.989 284 E CA 0.857 57.260 56.400 0.005 0.000 0.800 284 E CB 0.138 29.845 29.700 0.013 0.000 0.746 284 E HN 0.320 nan 8.360 nan 0.000 0.452 285 E N -0.310 119.903 120.200 0.022 0.000 2.077 285 E HA -0.194 4.154 4.350 -0.002 0.000 0.193 285 E C 2.095 178.686 176.600 -0.015 0.000 0.989 285 E CA 1.032 57.446 56.400 0.022 0.000 0.800 285 E CB 0.015 29.771 29.700 0.095 0.000 0.746 285 E HN 0.279 nan 8.360 nan 0.000 0.452 286 M N 0.168 119.773 119.600 0.008 0.000 2.117 286 M HA -0.112 4.366 4.480 -0.002 0.000 0.262 286 M C 2.438 178.734 176.300 -0.006 0.000 1.065 286 M CA 1.264 56.584 55.300 0.033 0.000 1.114 286 M CB -0.952 31.659 32.600 0.018 0.000 1.361 286 M HN 0.126 nan 8.290 nan 0.000 0.408 287 A N -0.345 122.455 122.820 -0.034 0.000 1.930 287 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 287 A C 2.322 179.831 177.584 -0.126 0.000 1.175 287 A CA 2.112 54.119 52.037 -0.050 0.000 0.627 287 A CB -1.047 17.934 19.000 -0.031 0.000 0.815 287 A HN 0.466 nan 8.150 nan 0.000 0.443 288 T N 0.482 114.936 114.554 -0.167 0.000 2.674 288 T HA -0.117 4.232 4.350 -0.002 0.000 0.265 288 T C 1.796 176.016 174.700 -0.800 0.000 1.039 288 T CA 1.672 63.583 62.100 -0.314 0.000 1.150 288 T CB -0.425 68.328 68.868 -0.191 0.000 0.864 288 T HN 0.431 nan 8.240 nan 0.000 0.427 289 I N 0.656 120.813 120.570 -0.688 0.000 2.226 289 I HA -0.112 4.056 4.170 -0.002 0.000 0.245 289 I C 2.295 178.032 176.117 -0.633 0.000 1.100 289 I CA 1.009 61.740 61.300 -0.948 0.000 1.374 289 I CB -0.421 37.256 38.000 -0.538 0.000 1.057 289 I HN 0.184 nan 8.210 nan 0.000 0.413 290 L N 0.572 121.658 121.223 -0.227 0.000 2.079 290 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 290 L C 2.693 179.532 176.870 -0.051 0.000 1.081 290 L CA 1.809 56.637 54.840 -0.021 0.000 0.752 290 L CB -0.571 41.531 42.059 0.071 0.000 0.896 290 L HN 0.409 nan 8.230 nan 0.000 0.433 291 S N -0.835 114.776 115.700 -0.148 0.000 2.547 291 S HA -0.096 4.373 4.470 -0.002 0.000 0.235 291 S C 1.474 176.177 174.600 0.171 0.000 0.980 291 S CA 0.383 58.576 58.200 -0.013 0.000 0.941 291 S CB -0.476 62.714 63.200 -0.017 0.000 0.763 291 S HN 0.282 nan 8.310 nan 0.000 0.532 292 F N 2.147 122.136 119.950 0.064 0.000 2.802 292 F HA 0.351 4.876 4.527 -0.002 0.000 0.300 292 F C 1.082 176.997 175.800 0.191 0.000 1.168 292 F CA -1.571 56.503 58.000 0.123 0.000 1.433 292 F CB -1.822 37.267 39.000 0.148 0.000 1.115 292 F HN 0.242 nan 8.300 nan 0.000 0.582 293 N N 1.508 120.393 118.700 0.308 0.000 2.357 293 N HA -0.091 4.648 4.740 -0.002 0.000 0.257 293 N C 0.905 176.551 175.510 0.227 0.000 1.250 293 N CA 0.522 53.732 53.050 0.266 0.000 0.862 293 N CB 0.423 39.014 38.487 0.172 0.000 1.066 293 N HN 0.183 nan 8.380 nan 0.000 0.468 294 R N 2.296 122.946 120.500 0.251 0.000 2.509 294 R HA 0.177 4.515 4.340 -0.002 0.000 0.297 294 R C -0.024 176.402 176.300 0.210 0.000 0.951 294 R CA -0.181 56.020 56.100 0.169 0.000 1.103 294 R CB -0.257 30.080 30.300 0.062 0.000 1.283 294 R HN 0.804 nan 8.270 nan 0.000 0.534 295 N N 0.260 119.092 118.700 0.220 0.000 2.735 295 N HA -0.206 4.533 4.740 -0.002 0.000 0.248 295 N C -1.146 174.507 175.510 0.237 0.000 1.083 295 N CA 0.194 53.351 53.050 0.179 0.000 0.703 295 N CB -0.420 38.143 38.487 0.127 0.000 1.005 295 N HN 0.281 nan 8.380 nan 0.000 0.550 296 W N 1.570 122.962 121.300 0.153 0.000 2.391 296 W HA 0.452 5.111 4.660 -0.002 0.000 0.311 296 W C -0.315 176.351 176.519 0.246 0.000 1.087 296 W CA -0.646 56.808 57.345 0.182 0.000 1.209 296 W CB 0.636 30.205 29.460 0.181 0.000 1.273 296 W HN -0.013 nan 8.180 nan 0.000 0.482 297 R N 4.998 125.092 120.500 -0.676 0.000 2.387 297 R HA 0.497 4.835 4.340 -0.002 0.000 0.314 297 R C 0.828 176.492 176.300 -1.059 0.000 0.958 297 R CA -0.134 55.593 56.100 -0.622 0.000 0.846 297 R CB 1.658 31.742 30.300 -0.359 0.000 1.147 297 R HN 0.682 nan 8.270 nan 0.000 0.447 298 A N 2.041 124.374 122.820 -0.812 0.000 1.969 298 A HA -0.072 4.246 4.320 -0.002 0.000 0.218 298 A C 0.538 178.309 177.584 0.312 0.000 1.169 298 A CA 0.820 52.699 52.037 -0.265 0.000 0.635 298 A CB 0.175 19.239 19.000 0.106 0.000 0.810 298 A HN 0.659 nan 8.150 nan 0.000 0.445 299 C N 1.040 120.530 119.300 0.317 0.000 2.566 299 C HA 0.298 4.757 4.460 -0.002 0.000 0.300 299 C C 1.222 176.442 174.990 0.384 0.000 1.147 299 C CA -0.487 58.838 59.018 0.513 0.000 1.644 299 C CB -0.745 27.446 27.740 0.752 0.000 1.691 299 C HN 0.752 nan 8.230 nan 0.000 0.440 300 N N 0.582 119.417 118.700 0.225 0.000 2.373 300 N HA -0.076 4.663 4.740 -0.002 0.000 0.181 300 N C 0.902 176.662 175.510 0.417 0.000 1.082 300 N CA 0.760 53.991 53.050 0.303 0.000 0.885 300 N CB -0.504 38.078 38.487 0.159 0.000 0.977 300 N HN 0.847 nan 8.380 nan 0.000 0.462 301 V N -1.646 118.364 119.914 0.160 0.000 5.482 301 V HA -0.261 3.858 4.120 -0.002 0.000 0.262 301 V C 0.834 176.974 176.094 0.077 0.000 0.664 301 V CA 0.875 63.184 62.300 0.014 0.000 0.609 301 V CB -2.697 29.020 31.823 -0.177 0.000 0.306 301 V HN 0.334 nan 8.190 nan 0.000 0.731 302 L N 0.068 121.301 121.223 0.018 0.000 2.265 302 L HA -0.157 4.182 4.340 -0.002 0.000 0.215 302 L C 2.831 179.637 176.870 -0.107 0.000 1.117 302 L CA 2.024 56.830 54.840 -0.056 0.000 0.782 302 L CB -0.379 41.657 42.059 -0.039 0.000 0.914 302 L HN 0.866 nan 8.230 nan 0.000 0.441 303 Q N -0.343 119.410 119.800 -0.079 0.000 2.443 303 Q HA -0.166 4.173 4.340 -0.002 0.000 0.213 303 Q C 1.734 177.750 176.000 0.025 0.000 0.982 303 Q CA 1.656 57.433 55.803 -0.043 0.000 0.894 303 Q CB -0.624 28.081 28.738 -0.055 0.000 0.947 303 Q HN 0.597 nan 8.270 nan 0.000 0.480 304 S N -0.234 115.442 115.700 -0.040 0.000 2.554 304 S HA 0.107 4.576 4.470 -0.002 0.000 0.226 304 S C 1.583 176.013 174.600 -0.284 0.000 0.980 304 S CA 0.126 58.274 58.200 -0.087 0.000 0.939 304 S CB 0.258 63.480 63.200 0.035 0.000 0.832 304 S HN 0.389 nan 8.310 nan 0.000 0.486 305 S N 2.264 117.685 115.700 -0.466 0.000 2.481 305 S HA -0.156 4.313 4.470 -0.002 0.000 0.231 305 S C 1.772 176.107 174.600 -0.441 0.000 0.996 305 S CA 0.726 58.296 58.200 -1.050 0.000 0.942 305 S CB -0.997 61.668 63.200 -0.891 0.000 0.768 305 S HN 0.896 nan 8.310 nan 0.000 0.520 306 H N 0.614 119.525 119.070 -0.266 0.000 2.548 306 H HA 0.386 4.941 4.556 -0.002 0.000 0.265 306 H C 0.567 175.847 175.328 -0.081 0.000 0.969 306 H CA -0.372 55.589 56.048 -0.146 0.000 1.155 306 H CB -0.571 29.120 29.762 -0.119 0.000 1.394 306 H HN 0.367 nan 8.280 nan 0.000 0.570 307 L N 1.492 122.412 121.223 -0.506 0.000 2.436 307 L HA 0.050 4.389 4.340 -0.002 0.000 0.265 307 L C 2.063 178.871 176.870 -0.104 0.000 1.168 307 L CA -0.027 54.623 54.840 -0.316 0.000 0.815 307 L CB 1.258 43.151 42.059 -0.276 0.000 1.109 307 L HN 0.200 nan 8.230 nan 0.000 0.462 308 E N 0.935 121.094 120.200 -0.069 0.000 2.070 308 E HA -0.247 4.102 4.350 -0.002 0.000 0.197 308 E C 0.539 177.125 176.600 -0.025 0.000 1.004 308 E CA 1.653 58.028 56.400 -0.041 0.000 0.805 308 E CB 0.225 29.898 29.700 -0.045 0.000 0.744 308 E HN 0.626 nan 8.360 nan 0.000 0.451 309 D N -0.258 120.135 120.400 -0.012 0.000 2.460 309 D HA -0.030 4.608 4.640 -0.002 0.000 0.229 309 D C -0.732 175.538 176.300 -0.051 0.000 1.170 309 D CA -0.155 53.834 54.000 -0.018 0.000 0.827 309 D CB -0.248 40.585 40.800 0.054 0.000 0.973 309 D HN 0.223 nan 8.370 nan 0.000 0.496 310 Y N 2.810 123.024 120.300 -0.144 0.000 2.721 310 Y HA -0.004 4.544 4.550 -0.002 0.000 0.329 310 Y C -1.362 174.406 175.900 -0.221 0.000 1.211 310 Y CA -1.114 56.876 58.100 -0.184 0.000 1.512 310 Y CB 0.971 39.347 38.460 -0.140 0.000 1.249 310 Y HN 0.008 nan 8.280 nan 0.000 0.549 311 P HA -0.016 nan 4.420 nan 0.000 0.239 311 P C 0.334 177.339 177.300 -0.492 0.000 1.188 311 P CA 1.066 63.732 63.100 -0.723 0.000 0.794 311 P CB 0.114 31.332 31.700 -0.803 0.000 0.937 312 F N -0.401 119.177 119.950 -0.619 0.000 2.641 312 F HA 0.247 4.773 4.527 -0.002 0.000 0.302 312 F C 1.632 177.459 175.800 0.045 0.000 1.098 312 F CA -0.579 57.281 58.000 -0.234 0.000 1.318 312 F CB -0.259 38.625 39.000 -0.194 0.000 1.035 312 F HN -0.164 nan 8.300 nan 0.000 0.551 313 N N 1.211 120.050 118.700 0.232 0.000 2.416 313 N HA 0.051 4.790 4.740 -0.002 0.000 0.177 313 N C 0.941 176.548 175.510 0.162 0.000 1.036 313 N CA 0.254 53.441 53.050 0.228 0.000 0.901 313 N CB 0.023 38.631 38.487 0.202 0.000 0.976 313 N HN 0.139 nan 8.380 nan 0.000 0.444 314 A N 0.970 123.883 122.820 0.154 0.000 2.386 314 A HA 0.046 4.365 4.320 -0.002 0.000 0.248 314 A C 1.436 179.146 177.584 0.210 0.000 1.082 314 A CA -0.315 51.845 52.037 0.205 0.000 0.789 314 A CB 0.535 19.707 19.000 0.286 0.000 1.025 314 A HN 0.278 nan 8.150 nan 0.000 0.490 315 E N 0.021 120.359 120.200 0.230 0.000 2.070 315 E HA -0.158 4.190 4.350 -0.002 0.000 0.197 315 E C 0.018 176.801 176.600 0.304 0.000 1.004 315 E CA 2.007 58.556 56.400 0.248 0.000 0.805 315 E CB -0.083 29.797 29.700 0.299 0.000 0.744 315 E HN 0.768 nan 8.360 nan 0.000 0.451 902 H N 0.000 119.083 119.070 0.022 0.000 2.539 902 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 902 H CA 0.000 56.039 56.048 -0.014 0.000 1.023 902 H CB 0.000 29.812 29.762 0.084 0.000 1.292 902 H HN 0.000 nan 8.280 nan 0.000 0.496