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 1qq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDIPLANVK AHLTQLSTIA ANNGGNRAHG RPGYKASVDY VKAKLDAAGY DATA SEQUENCE TTTLQQFTSG GATGYNLIAN WPGGDPNKVL MAGAHLDSVS SGAGINDNGS DATA SEQUENCE GSAAVLETAL AVSRAGYQPD KHLRFAWWGA EELGLIGSKF YVNNLPSADR DATA SEQUENCE SKLAGYLNFD MIGSPNPGYF VYDDDPVIEK TFKNYFAGLN VPTEIETEGD DATA SEQUENCE GRSDHAPFKN VGVPVGGLFT GAGYTKSAAQ AQKWGGTAGQ AFDRcYHSSc DATA SEQUENCE DSLSNINDTA LDRNSDAAAH AIWTLSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.089 177.584 -0.825 0.000 1.274 1 A CA 0.000 51.316 52.037 -1.201 0.000 0.836 1 A CB 0.000 18.542 19.000 -0.763 0.000 0.831 2 P HA 0.466 nan 4.420 nan 0.000 0.276 2 P C -1.235 175.835 177.300 -0.383 0.000 1.244 2 P CA -0.123 62.653 63.100 -0.541 0.000 0.801 2 P CB 0.702 32.099 31.700 -0.506 0.000 1.006 3 D N 1.233 121.493 120.400 -0.234 0.000 2.312 3 D HA 0.114 4.753 4.640 -0.002 0.000 0.252 3 D C -0.219 175.994 176.300 -0.146 0.000 1.150 3 D CA -0.306 53.601 54.000 -0.155 0.000 0.870 3 D CB 0.268 41.007 40.800 -0.102 0.000 1.153 3 D HN 0.058 nan 8.370 nan 0.000 0.457 4 I N 5.648 126.138 120.570 -0.133 0.000 2.416 4 I HA 0.180 4.349 4.170 -0.002 0.000 0.288 4 I C -1.962 174.113 176.117 -0.069 0.000 1.051 4 I CA -2.322 58.917 61.300 -0.102 0.000 1.375 4 I CB 0.658 38.599 38.000 -0.099 0.000 1.407 4 I HN 0.222 nan 8.210 nan 0.000 0.516 5 P HA 0.102 nan 4.420 nan 0.000 0.276 5 P C 0.789 178.063 177.300 -0.042 0.000 1.253 5 P CA -0.402 62.669 63.100 -0.049 0.000 0.766 5 P CB 0.877 32.548 31.700 -0.049 0.000 0.845 6 L N 5.097 126.300 121.223 -0.034 0.000 2.043 6 L HA -0.231 4.107 4.340 -0.002 0.000 0.212 6 L C 2.076 178.923 176.870 -0.038 0.000 1.075 6 L CA 2.392 57.216 54.840 -0.026 0.000 0.752 6 L CB -1.300 40.750 42.059 -0.015 0.000 0.891 6 L HN 0.387 nan 8.230 nan 0.000 0.432 7 A N -0.602 122.191 122.820 -0.045 0.000 1.978 7 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 7 A C 2.034 179.561 177.584 -0.094 0.000 1.170 7 A CA 1.932 53.934 52.037 -0.058 0.000 0.636 7 A CB -0.777 18.193 19.000 -0.050 0.000 0.810 7 A HN 0.621 nan 8.150 nan 0.000 0.448 8 N N -0.170 118.467 118.700 -0.105 0.000 2.216 8 N HA -0.065 4.674 4.740 -0.002 0.000 0.183 8 N C 1.564 176.913 175.510 -0.268 0.000 1.017 8 N CA 1.371 54.310 53.050 -0.185 0.000 0.861 8 N CB -0.451 37.968 38.487 -0.115 0.000 0.986 8 N HN 0.257 nan 8.380 nan 0.000 0.428 9 V N 1.598 121.455 119.914 -0.093 0.000 2.358 9 V HA -0.149 3.970 4.120 -0.002 0.000 0.246 9 V C 2.176 178.255 176.094 -0.025 0.000 1.047 9 V CA 1.319 63.625 62.300 0.009 0.000 1.035 9 V CB -0.297 31.545 31.823 0.031 0.000 0.658 9 V HN 0.260 nan 8.190 nan 0.000 0.452 10 K N 0.433 120.802 120.400 -0.051 0.000 2.147 10 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 10 K C 2.285 178.840 176.600 -0.076 0.000 1.049 10 K CA 1.484 57.746 56.287 -0.042 0.000 0.936 10 K CB -0.564 31.914 32.500 -0.038 0.000 0.722 10 K HN 0.483 nan 8.250 nan 0.000 0.446 11 A N 1.612 124.341 122.820 -0.151 0.000 1.933 11 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 11 A C 1.871 179.367 177.584 -0.146 0.000 1.175 11 A CA 1.335 53.271 52.037 -0.169 0.000 0.628 11 A CB -0.628 18.242 19.000 -0.217 0.000 0.814 11 A HN 0.288 nan 8.150 nan 0.000 0.444 12 H N -0.057 119.020 119.070 0.012 0.000 2.357 12 H HA -0.022 4.534 4.556 -0.001 0.000 0.301 12 H C 2.078 177.355 175.328 -0.084 0.000 1.082 12 H CA 1.487 57.544 56.048 0.015 0.000 1.342 12 H CB -0.531 29.295 29.762 0.106 0.000 1.389 12 H HN 0.431 nan 8.280 nan 0.000 0.511 13 L N 0.182 121.440 121.223 0.059 0.000 2.046 13 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 13 L C 2.518 179.362 176.870 -0.045 0.000 1.077 13 L CA 1.439 56.285 54.840 0.011 0.000 0.747 13 L CB -0.657 41.414 42.059 0.020 0.000 0.896 13 L HN 0.225 nan 8.230 nan 0.000 0.432 14 T N -1.153 113.364 114.554 -0.061 0.000 2.746 14 T HA -0.192 4.156 4.350 -0.002 0.000 0.267 14 T C 1.948 176.572 174.700 -0.128 0.000 1.039 14 T CA 1.058 63.112 62.100 -0.077 0.000 1.142 14 T CB -0.117 68.709 68.868 -0.069 0.000 0.866 14 T HN 0.282 nan 8.240 nan 0.000 0.444 15 Q N 0.731 120.406 119.800 -0.210 0.000 2.084 15 Q HA 0.046 4.385 4.340 -0.002 0.000 0.202 15 Q C 2.510 178.304 176.000 -0.343 0.000 0.978 15 Q CA 1.104 56.686 55.803 -0.369 0.000 0.844 15 Q CB -0.666 27.593 28.738 -0.798 0.000 0.898 15 Q HN 0.502 nan 8.270 nan 0.000 0.426 16 L N 0.224 121.280 121.223 -0.278 0.000 2.083 16 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 16 L C 2.630 179.443 176.870 -0.095 0.000 1.083 16 L CA 1.102 55.840 54.840 -0.170 0.000 0.752 16 L CB -0.515 41.496 42.059 -0.081 0.000 0.899 16 L HN 0.186 nan 8.230 nan 0.000 0.433 17 S N -0.640 115.015 115.700 -0.076 0.000 2.356 17 S HA -0.195 4.274 4.470 -0.002 0.000 0.223 17 S C 1.998 176.567 174.600 -0.051 0.000 1.032 17 S CA 2.105 60.279 58.200 -0.043 0.000 1.005 17 S CB -0.188 62.991 63.200 -0.035 0.000 0.867 17 S HN 0.429 nan 8.310 nan 0.000 0.449 18 T N 2.274 116.782 114.554 -0.076 0.000 2.777 18 T HA 0.053 4.402 4.350 -0.002 0.000 0.266 18 T C 1.725 176.386 174.700 -0.065 0.000 1.040 18 T CA 1.427 63.486 62.100 -0.067 0.000 1.141 18 T CB -0.364 68.455 68.868 -0.083 0.000 0.868 18 T HN 0.393 nan 8.240 nan 0.000 0.444 19 I N 1.327 121.843 120.570 -0.091 0.000 2.208 19 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 19 I C 2.879 178.973 176.117 -0.038 0.000 1.097 19 I CA 1.154 62.411 61.300 -0.072 0.000 1.363 19 I CB -0.426 37.513 38.000 -0.101 0.000 1.051 19 I HN 0.202 nan 8.210 nan 0.000 0.413 20 A N 0.608 123.412 122.820 -0.027 0.000 1.902 20 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 20 A C 2.528 180.110 177.584 -0.004 0.000 1.181 20 A CA 1.842 53.877 52.037 -0.002 0.000 0.623 20 A CB -0.870 18.136 19.000 0.009 0.000 0.818 20 A HN 0.434 nan 8.150 nan 0.000 0.443 21 A N 0.092 122.905 122.820 -0.012 0.000 1.972 21 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 21 A C 1.787 179.365 177.584 -0.010 0.000 1.169 21 A CA 1.612 53.643 52.037 -0.009 0.000 0.635 21 A CB -0.788 18.203 19.000 -0.014 0.000 0.810 21 A HN 0.730 nan 8.150 nan 0.000 0.446 22 N N -0.685 118.006 118.700 -0.016 0.000 2.467 22 N HA -0.022 4.717 4.740 -0.002 0.000 0.184 22 N C -0.279 175.226 175.510 -0.009 0.000 1.106 22 N CA 0.446 53.488 53.050 -0.015 0.000 0.892 22 N CB 0.016 38.489 38.487 -0.022 0.000 0.969 22 N HN 0.522 nan 8.380 nan 0.000 0.454 23 N N -0.737 117.960 118.700 -0.005 0.000 2.599 23 N HA 0.224 4.963 4.740 -0.002 0.000 0.309 23 N C 0.172 175.687 175.510 0.009 0.000 1.743 23 N CA -0.058 52.993 53.050 0.002 0.000 0.918 23 N CB 1.488 39.978 38.487 0.004 0.000 1.339 23 N HN 0.077 nan 8.380 nan 0.000 0.493 24 G N -0.222 108.582 108.800 0.007 0.000 2.199 24 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.254 24 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.254 24 G C 0.883 175.791 174.900 0.012 0.000 0.982 24 G CA -0.040 45.066 45.100 0.010 0.000 0.632 24 G HN 0.908 nan 8.290 nan 0.000 0.529 25 G N -1.074 107.733 108.800 0.013 0.000 2.176 25 G HA2 0.110 4.069 3.960 -0.002 0.000 0.232 25 G HA3 0.110 4.069 3.960 -0.002 0.000 0.232 25 G C -0.046 174.869 174.900 0.024 0.000 0.986 25 G CA 0.969 46.078 45.100 0.015 0.000 0.643 25 G HN 2.355 nan 8.290 nan 0.000 0.522 26 N N -2.025 116.694 118.700 0.031 0.000 2.853 26 N HA 0.713 5.452 4.740 -0.002 0.000 0.258 26 N C -0.221 175.331 175.510 0.070 0.000 1.444 26 N CA -1.289 51.790 53.050 0.048 0.000 0.837 26 N CB 0.606 39.119 38.487 0.044 0.000 1.489 26 N HN 0.066 nan 8.380 nan 0.000 0.529 27 R N -0.406 120.158 120.500 0.106 0.000 2.881 27 R HA 0.595 4.934 4.340 -0.002 0.000 0.331 27 R C -0.819 175.630 176.300 0.248 0.000 1.207 27 R CA -0.583 55.618 56.100 0.169 0.000 1.265 27 R CB 0.923 31.322 30.300 0.165 0.000 1.351 27 R HN 0.639 nan 8.270 nan 0.000 0.613 28 A N 0.450 123.374 122.820 0.173 0.000 2.293 28 A HA 0.218 4.537 4.320 -0.002 0.000 0.302 28 A C -0.374 177.292 177.584 0.135 0.000 1.119 28 A CA -0.488 51.636 52.037 0.144 0.000 0.823 28 A CB 0.241 19.288 19.000 0.079 0.000 1.097 28 A HN 0.573 nan 8.150 nan 0.000 0.491 29 H N 0.043 119.086 119.070 -0.046 0.000 3.140 29 H HA 0.286 4.841 4.556 -0.002 0.000 0.316 29 H C 1.449 176.760 175.328 -0.029 0.000 0.986 29 H CA 1.853 57.825 56.048 -0.126 0.000 1.397 29 H CB 0.260 29.942 29.762 -0.133 0.000 1.377 29 H HN 1.566 nan 8.280 nan 0.000 0.585 30 G N 4.167 112.594 108.800 -0.623 0.000 2.179 30 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 30 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 30 G C 0.255 175.075 174.900 -0.133 0.000 0.977 30 G CA 0.339 45.173 45.100 -0.443 0.000 0.641 30 G HN 0.748 nan 8.290 nan 0.000 0.533 31 R N -0.252 120.232 120.500 -0.027 0.000 2.787 31 R HA 0.445 4.784 4.340 -0.002 0.000 0.271 31 R C -1.722 174.618 176.300 0.067 0.000 0.993 31 R CA -1.607 54.508 56.100 0.024 0.000 0.993 31 R CB 1.401 31.725 30.300 0.039 0.000 1.155 31 R HN -0.061 nan 8.270 nan 0.000 0.486 32 P HA -0.131 nan 4.420 nan 0.000 0.218 32 P C 1.253 178.577 177.300 0.039 0.000 1.148 32 P CA 1.233 64.356 63.100 0.038 0.000 0.822 32 P CB 0.066 31.775 31.700 0.015 0.000 0.784 33 G N -1.522 107.311 108.800 0.054 0.000 2.448 33 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.219 33 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.219 33 G C 1.524 176.464 174.900 0.067 0.000 1.127 33 G CA 0.419 45.548 45.100 0.047 0.000 0.766 33 G HN 0.243 nan 8.290 nan 0.000 0.552 34 Y N 1.363 121.689 120.300 0.043 0.000 2.153 34 Y HA 0.031 4.581 4.550 -0.001 0.000 0.289 34 Y C 2.698 178.630 175.900 0.054 0.000 1.127 34 Y CA 1.893 60.041 58.100 0.079 0.000 1.131 34 Y CB -0.136 38.397 38.460 0.122 0.000 0.995 34 Y HN 0.127 nan 8.280 nan 0.000 0.505 35 K N 0.945 121.303 120.400 -0.069 0.000 2.097 35 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 35 K C 2.077 178.528 176.600 -0.248 0.000 1.049 35 K CA 1.490 57.643 56.287 -0.224 0.000 0.933 35 K CB -0.819 31.623 32.500 -0.097 0.000 0.717 35 K HN 0.373 nan 8.250 nan 0.000 0.442 36 A N -0.228 122.503 122.820 -0.148 0.000 1.972 36 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 36 A C 2.220 179.725 177.584 -0.131 0.000 1.169 36 A CA 2.011 53.979 52.037 -0.116 0.000 0.635 36 A CB -0.669 18.291 19.000 -0.067 0.000 0.810 36 A HN 0.360 nan 8.150 nan 0.000 0.446 37 S N -0.429 115.159 115.700 -0.187 0.000 2.355 37 S HA -0.119 4.350 4.470 -0.002 0.000 0.222 37 S C 1.892 176.353 174.600 -0.231 0.000 1.031 37 S CA 1.349 59.445 58.200 -0.173 0.000 0.993 37 S CB -0.469 62.623 63.200 -0.182 0.000 0.859 37 S HN 0.345 nan 8.310 nan 0.000 0.453 38 V N 2.625 122.304 119.914 -0.393 0.000 2.332 38 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 38 V C 2.047 177.970 176.094 -0.286 0.000 1.055 38 V CA 1.894 63.976 62.300 -0.363 0.000 1.038 38 V CB -0.728 30.842 31.823 -0.421 0.000 0.651 38 V HN 0.381 nan 8.190 nan 0.000 0.450 39 D N -1.245 119.014 120.400 -0.235 0.000 2.144 39 D HA -0.189 4.450 4.640 -0.002 0.000 0.199 39 D C 1.901 178.109 176.300 -0.154 0.000 0.984 39 D CA 1.443 55.334 54.000 -0.181 0.000 0.834 39 D CB -0.308 40.410 40.800 -0.137 0.000 0.955 39 D HN 0.599 nan 8.370 nan 0.000 0.465 40 Y N 1.542 121.711 120.300 -0.219 0.000 2.145 40 Y HA -0.215 4.334 4.550 -0.002 0.000 0.286 40 Y C 2.156 177.891 175.900 -0.275 0.000 1.145 40 Y CA 1.191 59.169 58.100 -0.202 0.000 1.148 40 Y CB -0.373 37.984 38.460 -0.172 0.000 0.981 40 Y HN -0.201 nan 8.280 nan 0.000 0.507 41 V N 0.966 120.597 119.914 -0.471 0.000 2.358 41 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 41 V C 2.437 178.130 176.094 -0.668 0.000 1.047 41 V CA 2.267 64.124 62.300 -0.738 0.000 1.035 41 V CB -0.700 30.593 31.823 -0.883 0.000 0.658 41 V HN 0.346 nan 8.190 nan 0.000 0.452 42 K N 0.324 120.441 120.400 -0.472 0.000 2.057 42 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 42 K C 2.201 178.635 176.600 -0.277 0.000 1.049 42 K CA 1.510 57.598 56.287 -0.332 0.000 0.931 42 K CB -0.322 32.044 32.500 -0.222 0.000 0.714 42 K HN 0.426 nan 8.250 nan 0.000 0.440 43 A N 1.583 124.230 122.820 -0.288 0.000 1.933 43 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 43 A C 1.882 179.320 177.584 -0.244 0.000 1.175 43 A CA 1.440 53.343 52.037 -0.225 0.000 0.628 43 A CB -0.299 18.581 19.000 -0.199 0.000 0.814 43 A HN 0.188 nan 8.150 nan 0.000 0.444 44 K N -0.224 119.946 120.400 -0.383 0.000 2.057 44 K HA 0.006 4.325 4.320 -0.002 0.000 0.206 44 K C 1.898 178.368 176.600 -0.216 0.000 1.050 44 K CA 1.077 57.165 56.287 -0.331 0.000 0.935 44 K CB -0.607 31.594 32.500 -0.499 0.000 0.715 44 K HN 0.555 nan 8.250 nan 0.000 0.439 45 L N 1.070 122.133 121.223 -0.267 0.000 2.056 45 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 45 L C 1.971 178.892 176.870 0.085 0.000 1.078 45 L CA 1.078 55.832 54.840 -0.143 0.000 0.749 45 L CB -0.408 41.466 42.059 -0.307 0.000 0.901 45 L HN 0.066 nan 8.230 nan 0.000 0.433 46 D N 0.370 120.775 120.400 0.008 0.000 2.117 46 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 46 D C 2.225 178.563 176.300 0.065 0.000 0.987 46 D CA 1.511 55.544 54.000 0.056 0.000 0.829 46 D CB -0.003 40.797 40.800 0.001 0.000 0.961 46 D HN 0.296 nan 8.370 nan 0.000 0.460 47 A N 0.594 123.428 122.820 0.023 0.000 2.067 47 A HA 0.050 4.369 4.320 -0.002 0.000 0.219 47 A C 2.120 179.751 177.584 0.079 0.000 1.158 47 A CA 1.656 53.711 52.037 0.030 0.000 0.661 47 A CB -0.275 18.721 19.000 -0.006 0.000 0.801 47 A HN 0.215 nan 8.150 nan 0.000 0.452 48 A N -2.146 120.757 122.820 0.138 0.000 2.251 48 A HA 0.438 4.756 4.320 -0.002 0.000 0.209 48 A C 1.663 179.427 177.584 0.298 0.000 1.187 48 A CA 1.164 53.327 52.037 0.211 0.000 0.823 48 A CB -0.555 18.595 19.000 0.249 0.000 0.846 48 A HN 1.753 nan 8.150 nan 0.000 0.486 49 G N -2.490 106.460 108.800 0.251 0.000 2.179 49 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.220 49 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.220 49 G C -0.017 174.960 174.900 0.130 0.000 0.990 49 G CA -0.019 45.180 45.100 0.165 0.000 0.646 49 G HN 0.345 nan 8.290 nan 0.000 0.517 50 Y N 1.393 121.859 120.300 0.277 0.000 2.379 50 Y HA 0.485 5.034 4.550 -0.002 0.000 0.337 50 Y C 1.410 177.400 175.900 0.150 0.000 1.238 50 Y CA 0.802 59.068 58.100 0.277 0.000 1.405 50 Y CB 0.871 39.487 38.460 0.259 0.000 1.310 50 Y HN 0.022 nan 8.280 nan 0.000 0.569 51 T N 2.475 117.205 114.554 0.294 0.000 2.728 51 T HA 0.297 4.646 4.350 -0.002 0.000 0.296 51 T C -0.158 174.693 174.700 0.251 0.000 0.940 51 T CA -0.711 61.513 62.100 0.206 0.000 1.013 51 T CB -0.145 68.819 68.868 0.160 0.000 0.912 51 T HN 0.666 nan 8.240 nan 0.000 0.484 52 T N 0.793 115.459 114.554 0.186 0.000 2.888 52 T HA 0.708 5.057 4.350 -0.002 0.000 0.284 52 T C -0.315 174.473 174.700 0.147 0.000 1.017 52 T CA -0.827 61.373 62.100 0.166 0.000 1.022 52 T CB 1.543 70.470 68.868 0.098 0.000 1.013 52 T HN 0.357 nan 8.240 nan 0.000 0.465 53 T N 2.898 117.554 114.554 0.170 0.000 2.881 53 T HA 0.509 4.858 4.350 -0.002 0.000 0.290 53 T C -0.568 174.247 174.700 0.192 0.000 1.000 53 T CA -0.697 61.509 62.100 0.178 0.000 0.978 53 T CB 1.066 70.064 68.868 0.217 0.000 0.997 53 T HN 0.576 nan 8.240 nan 0.000 0.443 54 L N 3.074 124.405 121.223 0.179 0.000 2.272 54 L HA 0.481 4.820 4.340 -0.002 0.000 0.289 54 L C 0.176 177.213 176.870 0.280 0.000 1.032 54 L CA -0.571 54.398 54.840 0.214 0.000 0.810 54 L CB 1.541 43.691 42.059 0.151 0.000 1.205 54 L HN 0.558 nan 8.230 nan 0.000 0.422 55 Q N 4.289 124.302 119.800 0.356 0.000 2.325 55 Q HA 0.278 4.616 4.340 -0.002 0.000 0.262 55 Q C -0.929 175.251 176.000 0.301 0.000 0.968 55 Q CA -0.494 55.535 55.803 0.377 0.000 0.877 55 Q CB 1.667 30.717 28.738 0.520 0.000 1.253 55 Q HN 0.544 nan 8.270 nan 0.000 0.448 56 Q N 3.843 123.731 119.800 0.146 0.000 2.230 56 Q HA 0.544 4.882 4.340 -0.002 0.000 0.253 56 Q C -1.409 174.412 176.000 -0.297 0.000 0.919 56 Q CA -0.563 55.151 55.803 -0.148 0.000 0.908 56 Q CB 0.790 29.474 28.738 -0.090 0.000 1.245 56 Q HN 0.603 nan 8.270 nan 0.000 0.437 57 F N -1.345 118.306 119.950 -0.499 0.000 2.662 57 F HA 0.644 5.170 4.527 -0.002 0.000 0.312 57 F C -1.218 174.395 175.800 -0.310 0.000 1.113 57 F CA -0.982 56.650 58.000 -0.614 0.000 0.951 57 F CB 1.570 39.894 39.000 -1.127 0.000 1.344 57 F HN 0.220 nan 8.300 nan 0.000 0.462 58 T N 1.194 115.764 114.554 0.028 0.000 2.807 58 T HA 0.626 4.975 4.350 -0.002 0.000 0.279 58 T C -1.164 173.634 174.700 0.164 0.000 0.993 58 T CA -0.670 61.448 62.100 0.030 0.000 0.970 58 T CB 1.379 70.252 68.868 0.009 0.000 0.950 58 T HN 0.789 nan 8.240 nan 0.000 0.441 59 S N 1.357 117.171 115.700 0.189 0.000 2.546 59 S HA 0.583 5.052 4.470 -0.002 0.000 0.272 59 S C 0.748 175.446 174.600 0.162 0.000 1.140 59 S CA 0.288 58.574 58.200 0.143 0.000 0.920 59 S CB 0.932 64.169 63.200 0.062 0.000 1.083 59 S HN 1.334 nan 8.310 nan 0.000 0.476 60 G N 2.432 111.282 108.800 0.084 0.000 2.249 60 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.273 60 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.273 60 G C 1.303 176.246 174.900 0.071 0.000 1.036 60 G CA 0.919 46.064 45.100 0.075 0.000 0.824 60 G HN 2.210 nan 8.290 nan 0.000 0.504 61 G N -2.438 106.395 108.800 0.056 0.000 2.184 61 G HA2 0.202 4.161 3.960 -0.002 0.000 0.264 61 G HA3 0.202 4.161 3.960 -0.002 0.000 0.264 61 G C 0.615 175.518 174.900 0.005 0.000 0.975 61 G CA 1.353 46.469 45.100 0.027 0.000 0.642 61 G HN 2.408 nan 8.290 nan 0.000 0.536 62 A N -0.761 122.070 122.820 0.019 0.000 2.413 62 A HA 0.859 5.178 4.320 -0.002 0.000 0.307 62 A C 0.145 177.639 177.584 -0.151 0.000 1.087 62 A CA 0.381 52.361 52.037 -0.094 0.000 0.750 62 A CB 1.217 20.093 19.000 -0.207 0.000 1.296 62 A HN 0.680 nan 8.150 nan 0.000 0.423 63 T N 1.398 115.793 114.554 -0.265 0.000 2.814 63 T HA 0.525 4.874 4.350 -0.002 0.000 0.297 63 T C 0.594 174.897 174.700 -0.662 0.000 0.956 63 T CA 0.634 62.473 62.100 -0.436 0.000 1.123 63 T CB 0.969 69.592 68.868 -0.409 0.000 0.902 63 T HN 1.014 nan 8.240 nan 0.000 0.528 64 G N 1.605 109.832 108.800 -0.955 0.000 2.644 64 G HA2 0.713 4.672 3.960 -0.002 0.000 0.307 64 G HA3 0.713 4.672 3.960 -0.002 0.000 0.307 64 G C -1.891 172.104 174.900 -1.509 0.000 1.250 64 G CA -0.731 43.742 45.100 -1.046 0.000 0.996 64 G HN 0.615 nan 8.290 nan 0.000 0.489 65 Y N -0.661 119.479 120.300 -0.268 0.000 2.504 65 Y HA 0.434 4.984 4.550 -0.001 0.000 0.344 65 Y C -0.117 176.077 175.900 0.489 0.000 1.023 65 Y CA -1.221 56.932 58.100 0.087 0.000 1.020 65 Y CB 2.290 40.864 38.460 0.189 0.000 1.282 65 Y HN 0.321 nan 8.280 nan 0.000 0.454 66 N N 1.837 120.944 118.700 0.678 0.000 2.417 66 N HA 0.517 5.256 4.740 -0.002 0.000 0.300 66 N C -1.762 174.010 175.510 0.437 0.000 1.102 66 N CA -0.701 52.725 53.050 0.628 0.000 0.886 66 N CB 2.462 41.367 38.487 0.697 0.000 1.203 66 N HN 0.575 nan 8.380 nan 0.000 0.496 67 L N 2.615 124.039 121.223 0.334 0.000 2.325 67 L HA 0.563 4.902 4.340 -0.002 0.000 0.281 67 L C -1.316 175.706 176.870 0.253 0.000 1.004 67 L CA -0.445 54.547 54.840 0.254 0.000 0.823 67 L CB 0.660 42.820 42.059 0.168 0.000 1.236 67 L HN 0.340 nan 8.230 nan 0.000 0.415 68 I N 4.857 125.563 120.570 0.228 0.000 2.404 68 I HA 0.692 4.860 4.170 -0.002 0.000 0.293 68 I C -0.013 176.261 176.117 0.262 0.000 0.992 68 I CA -0.692 60.728 61.300 0.200 0.000 1.149 68 I CB 1.356 39.499 38.000 0.238 0.000 1.315 68 I HN 0.772 nan 8.210 nan 0.000 0.446 69 A N 6.737 129.744 122.820 0.312 0.000 2.343 69 A HA 0.655 4.974 4.320 -0.002 0.000 0.308 69 A C -0.610 177.263 177.584 0.481 0.000 1.092 69 A CA -0.731 51.533 52.037 0.379 0.000 0.751 69 A CB 1.015 20.189 19.000 0.291 0.000 1.203 69 A HN 0.732 nan 8.150 nan 0.000 0.452 70 N N 1.937 120.946 118.700 0.515 0.000 2.372 70 N HA 0.201 4.940 4.740 -0.002 0.000 0.291 70 N C -1.241 174.579 175.510 0.517 0.000 1.024 70 N CA -0.208 53.128 53.050 0.476 0.000 0.873 70 N CB 1.776 40.536 38.487 0.454 0.000 1.206 70 N HN 0.859 nan 8.380 nan 0.000 0.486 71 W N 4.870 126.224 121.300 0.091 0.000 2.358 71 W HA 0.281 4.939 4.660 -0.002 0.000 0.307 71 W C -2.503 173.987 176.519 -0.049 0.000 1.203 71 W CA -1.544 55.686 57.345 -0.192 0.000 1.279 71 W CB 0.831 30.170 29.460 -0.202 0.000 1.264 71 W HN 0.325 nan 8.180 nan 0.000 0.474 72 P HA 0.142 nan 4.420 nan 0.000 0.264 72 P C 0.240 177.340 177.300 -0.333 0.000 1.183 72 P CA 1.346 64.266 63.100 -0.301 0.000 0.763 72 P CB 0.644 32.109 31.700 -0.391 0.000 0.807 73 G N 0.977 109.724 108.800 -0.088 0.000 2.483 73 G HA2 0.448 4.407 3.960 -0.002 0.000 0.521 73 G HA3 0.448 4.407 3.960 -0.002 0.000 0.521 73 G C -0.157 174.783 174.900 0.067 0.000 1.278 73 G CA 0.120 45.175 45.100 -0.074 0.000 0.965 73 G HN 1.035 nan 8.290 nan 0.000 0.504 74 G N -0.958 107.840 108.800 -0.003 0.000 2.795 74 G HA2 0.355 4.314 3.960 -0.002 0.000 0.664 74 G HA3 0.355 4.314 3.960 -0.002 0.000 0.664 74 G C -0.319 174.595 174.900 0.024 0.000 1.381 74 G CA 0.918 46.029 45.100 0.019 0.000 0.853 74 G HN 2.068 nan 8.290 nan 0.000 0.545 75 D N 1.031 121.444 120.400 0.022 0.000 2.358 75 D HA 0.355 4.993 4.640 -0.002 0.000 0.258 75 D C -0.013 176.293 176.300 0.011 0.000 1.223 75 D CA -1.531 52.474 54.000 0.007 0.000 0.886 75 D CB 1.198 42.002 40.800 0.008 0.000 1.120 75 D HN 0.119 nan 8.370 nan 0.000 0.482 76 P HA -0.083 nan 4.420 nan 0.000 0.226 76 P C 0.432 177.717 177.300 -0.025 0.000 1.153 76 P CA 0.561 63.612 63.100 -0.081 0.000 0.777 76 P CB 0.454 32.091 31.700 -0.105 0.000 0.794 77 N N 0.038 118.735 118.700 -0.005 0.000 2.398 77 N HA 0.033 4.772 4.740 -0.002 0.000 0.188 77 N C 0.250 175.777 175.510 0.028 0.000 1.122 77 N CA 0.538 53.594 53.050 0.010 0.000 0.866 77 N CB 0.308 38.797 38.487 0.004 0.000 0.970 77 N HN 0.313 nan 8.380 nan 0.000 0.462 78 K N 0.924 121.347 120.400 0.039 0.000 2.664 78 K HA 0.358 4.677 4.320 -0.002 0.000 0.234 78 K C -1.243 175.400 176.600 0.071 0.000 0.980 78 K CA -0.275 56.040 56.287 0.046 0.000 0.996 78 K CB 2.432 34.950 32.500 0.029 0.000 1.190 78 K HN -0.260 nan 8.250 nan 0.000 0.479 79 V N 3.909 123.877 119.914 0.090 0.000 2.398 79 V HA 0.366 4.485 4.120 -0.002 0.000 0.286 79 V C -0.574 175.552 176.094 0.053 0.000 1.026 79 V CA -0.953 61.418 62.300 0.118 0.000 0.868 79 V CB 1.488 33.424 31.823 0.188 0.000 0.982 79 V HN 0.521 nan 8.190 nan 0.000 0.443 80 L N 6.450 127.660 121.223 -0.022 0.000 2.296 80 L HA 0.657 4.996 4.340 -0.002 0.000 0.286 80 L C -0.332 176.443 176.870 -0.160 0.000 1.023 80 L CA 0.205 54.999 54.840 -0.078 0.000 0.812 80 L CB 1.233 43.225 42.059 -0.112 0.000 1.223 80 L HN 0.621 nan 8.230 nan 0.000 0.421 81 M N 4.313 123.842 119.600 -0.119 0.000 2.528 81 M HA 0.791 5.270 4.480 -0.002 0.000 0.321 81 M C -0.704 175.460 176.300 -0.226 0.000 1.153 81 M CA -0.691 54.516 55.300 -0.154 0.000 0.951 81 M CB 2.159 34.799 32.600 0.067 0.000 1.705 81 M HN 0.740 nan 8.290 nan 0.000 0.451 82 A N 1.308 123.962 122.820 -0.278 0.000 2.449 82 A HA 0.984 5.303 4.320 -0.002 0.000 0.302 82 A C -0.676 176.832 177.584 -0.126 0.000 1.048 82 A CA -0.494 51.425 52.037 -0.198 0.000 0.708 82 A CB 1.896 20.927 19.000 0.052 0.000 1.274 82 A HN 0.929 nan 8.150 nan 0.000 0.410 83 G N -0.866 107.887 108.800 -0.078 0.000 2.649 83 G HA2 0.911 4.870 3.960 -0.002 0.000 0.290 83 G HA3 0.911 4.870 3.960 -0.002 0.000 0.290 83 G C -1.047 173.902 174.900 0.082 0.000 1.426 83 G CA 0.105 45.148 45.100 -0.095 0.000 0.794 83 G HN 2.115 nan 8.290 nan 0.000 0.483 84 A N -0.160 122.618 122.820 -0.069 0.000 2.577 84 A HA 0.709 5.028 4.320 -0.002 0.000 0.297 84 A C -0.747 177.015 177.584 0.296 0.000 1.060 84 A CA -0.625 51.516 52.037 0.174 0.000 0.697 84 A CB 0.677 19.714 19.000 0.062 0.000 1.281 84 A HN 1.934 nan 8.150 nan 0.000 0.402 85 H N 0.338 119.670 119.070 0.435 0.000 2.652 85 H HA 0.572 5.127 4.556 -0.002 0.000 0.349 85 H C 0.252 175.834 175.328 0.423 0.000 1.099 85 H CA -0.436 55.898 56.048 0.475 0.000 1.417 85 H CB 0.845 30.863 29.762 0.426 0.000 1.457 85 H HN 0.518 nan 8.280 nan 0.000 0.568 86 L N 1.550 123.103 121.223 0.550 0.000 2.616 86 L HA 0.143 4.482 4.340 -0.002 0.000 0.229 86 L C -0.159 177.062 176.870 0.586 0.000 1.110 86 L CA 0.080 55.218 54.840 0.498 0.000 0.884 86 L CB -0.284 42.090 42.059 0.526 0.000 1.115 86 L HN 0.925 nan 8.230 nan 0.000 0.481 87 D N -0.396 120.392 120.400 0.647 0.000 2.312 87 D HA 0.268 4.907 4.640 -0.002 0.000 0.248 87 D C -0.011 176.533 176.300 0.408 0.000 1.086 87 D CA -0.021 54.276 54.000 0.495 0.000 0.948 87 D CB 1.316 42.231 40.800 0.193 0.000 1.162 87 D HN 0.180 nan 8.370 nan 0.000 0.446 88 S N -0.546 115.322 115.700 0.279 0.000 2.726 88 S HA 0.609 5.078 4.470 -0.002 0.000 0.308 88 S C 0.426 175.076 174.600 0.084 0.000 1.115 88 S CA -0.704 57.612 58.200 0.192 0.000 0.965 88 S CB 0.991 64.278 63.200 0.145 0.000 1.145 88 S HN 0.628 nan 8.310 nan 0.000 0.532 89 V N -0.070 119.826 119.914 -0.030 0.000 3.319 89 V HA 0.445 4.564 4.120 -0.002 0.000 0.303 89 V C 1.286 177.355 176.094 -0.041 0.000 1.094 89 V CA 0.077 62.299 62.300 -0.131 0.000 1.106 89 V CB 0.513 32.116 31.823 -0.366 0.000 1.099 89 V HN 1.242 nan 8.190 nan 0.000 0.476 90 S N -0.578 115.098 115.700 -0.040 0.000 2.603 90 S HA -0.052 4.417 4.470 -0.002 0.000 0.220 90 S C 1.553 176.149 174.600 -0.006 0.000 0.967 90 S CA 0.460 58.657 58.200 -0.005 0.000 0.920 90 S CB -0.659 62.542 63.200 0.002 0.000 0.773 90 S HN 1.341 nan 8.310 nan 0.000 0.529 91 S N 0.095 115.781 115.700 -0.022 0.000 2.527 91 S HA 0.516 4.984 4.470 -0.002 0.000 0.222 91 S C 0.934 175.540 174.600 0.011 0.000 0.985 91 S CA 0.165 58.362 58.200 -0.005 0.000 0.921 91 S CB -0.098 63.096 63.200 -0.009 0.000 0.772 91 S HN 0.873 nan 8.310 nan 0.000 0.529 92 G N -0.534 108.277 108.800 0.018 0.000 2.490 92 G HA2 0.566 4.525 3.960 -0.002 0.000 0.308 92 G HA3 0.566 4.525 3.960 -0.002 0.000 0.308 92 G C 0.256 175.183 174.900 0.044 0.000 1.286 92 G CA -0.222 44.897 45.100 0.032 0.000 0.825 92 G HN 0.402 nan 8.290 nan 0.000 0.479 93 A N -1.135 121.714 122.820 0.048 0.000 2.119 93 A HA 0.471 4.790 4.320 -0.002 0.000 0.216 93 A C 1.958 179.586 177.584 0.073 0.000 1.152 93 A CA 1.650 53.718 52.037 0.052 0.000 0.708 93 A CB -0.812 18.209 19.000 0.036 0.000 0.805 93 A HN 2.760 nan 8.150 nan 0.000 0.460 94 G N -0.109 108.744 108.800 0.089 0.000 2.333 94 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.296 94 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.296 94 G C 0.508 175.473 174.900 0.108 0.000 1.059 94 G CA 0.342 45.515 45.100 0.122 0.000 1.050 94 G HN 0.244 nan 8.290 nan 0.000 0.508 95 I N 0.257 120.881 120.570 0.091 0.000 2.235 95 I HA -0.062 4.106 4.170 -0.002 0.000 0.241 95 I C 2.422 178.591 176.117 0.086 0.000 1.085 95 I CA 1.846 63.190 61.300 0.073 0.000 1.378 95 I CB -0.928 37.105 38.000 0.054 0.000 1.076 95 I HN 0.420 nan 8.210 nan 0.000 0.415 96 N N 0.681 119.443 118.700 0.103 0.000 2.171 96 N HA -0.148 4.591 4.740 -0.002 0.000 0.184 96 N C 0.363 175.963 175.510 0.151 0.000 1.021 96 N CA 0.980 54.097 53.050 0.111 0.000 0.854 96 N CB 0.036 38.589 38.487 0.110 0.000 0.994 96 N HN 0.132 nan 8.380 nan 0.000 0.426 97 D N -0.307 120.214 120.400 0.201 0.000 2.477 97 D HA 0.228 4.867 4.640 -0.002 0.000 0.239 97 D C -1.132 175.288 176.300 0.201 0.000 1.102 97 D CA -0.299 53.860 54.000 0.265 0.000 0.901 97 D CB -0.347 40.714 40.800 0.434 0.000 1.026 97 D HN 0.106 nan 8.370 nan 0.000 0.515 98 N N 1.874 120.599 118.700 0.042 0.000 2.588 98 N HA 0.228 4.967 4.740 -0.002 0.000 0.298 98 N C 1.321 176.837 175.510 0.011 0.000 1.718 98 N CA -0.156 52.861 53.050 -0.054 0.000 0.888 98 N CB 0.509 38.708 38.487 -0.480 0.000 1.389 98 N HN 0.356 nan 8.380 nan 0.000 0.491 99 G N -0.410 108.430 108.800 0.067 0.000 2.442 99 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.219 99 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.219 99 G C 1.553 176.507 174.900 0.090 0.000 1.141 99 G CA 1.339 46.488 45.100 0.082 0.000 0.763 99 G HN 0.492 nan 8.290 nan 0.000 0.554 100 S N 0.743 116.493 115.700 0.084 0.000 2.353 100 S HA -0.012 4.457 4.470 -0.002 0.000 0.222 100 S C 2.497 177.150 174.600 0.089 0.000 1.035 100 S CA 1.746 59.994 58.200 0.080 0.000 1.025 100 S CB -1.062 62.182 63.200 0.074 0.000 0.902 100 S HN 0.449 nan 8.310 nan 0.000 0.440 101 G N 0.926 109.793 108.800 0.112 0.000 2.402 101 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.216 101 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.216 101 G C 1.619 176.596 174.900 0.128 0.000 1.162 101 G CA 0.881 46.067 45.100 0.144 0.000 0.777 101 G HN 0.573 nan 8.290 nan 0.000 0.539 102 S N 1.016 116.816 115.700 0.166 0.000 2.368 102 S HA -0.042 4.427 4.470 -0.002 0.000 0.225 102 S C 2.744 177.525 174.600 0.301 0.000 1.030 102 S CA 1.259 59.654 58.200 0.325 0.000 0.999 102 S CB -0.315 63.090 63.200 0.342 0.000 0.844 102 S HN 0.569 nan 8.310 nan 0.000 0.459 103 A N 1.225 124.143 122.820 0.164 0.000 1.929 103 A HA 0.272 4.590 4.320 -0.002 0.000 0.216 103 A C 2.306 179.948 177.584 0.097 0.000 1.176 103 A CA 1.431 53.547 52.037 0.131 0.000 0.628 103 A CB -0.881 18.225 19.000 0.177 0.000 0.816 103 A HN 0.493 nan 8.150 nan 0.000 0.444 104 A N -0.480 122.362 122.820 0.037 0.000 1.898 104 A HA 0.028 4.347 4.320 -0.002 0.000 0.216 104 A C 2.192 179.696 177.584 -0.133 0.000 1.181 104 A CA 1.720 53.715 52.037 -0.069 0.000 0.620 104 A CB -0.813 18.092 19.000 -0.158 0.000 0.819 104 A HN 0.349 nan 8.150 nan 0.000 0.442 105 V N -0.219 119.630 119.914 -0.108 0.000 2.358 105 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 105 V C 2.482 178.548 176.094 -0.047 0.000 1.047 105 V CA 1.828 64.045 62.300 -0.139 0.000 1.035 105 V CB -0.747 30.955 31.823 -0.202 0.000 0.658 105 V HN 0.600 nan 8.190 nan 0.000 0.452 106 L N 0.600 121.922 121.223 0.165 0.000 2.017 106 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 106 L C 2.364 179.117 176.870 -0.195 0.000 1.073 106 L CA 2.313 57.132 54.840 -0.034 0.000 0.745 106 L CB -0.742 41.121 42.059 -0.327 0.000 0.894 106 L HN 0.355 nan 8.230 nan 0.000 0.432 107 E N -1.001 119.149 120.200 -0.083 0.000 2.150 107 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 107 E C 1.987 178.543 176.600 -0.074 0.000 0.985 107 E CA 1.634 58.037 56.400 0.004 0.000 0.814 107 E CB -0.303 29.460 29.700 0.104 0.000 0.752 107 E HN 0.547 nan 8.360 nan 0.000 0.466 108 T N -0.061 114.418 114.554 -0.126 0.000 2.746 108 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 108 T C 1.791 176.370 174.700 -0.201 0.000 1.039 108 T CA 1.370 63.416 62.100 -0.090 0.000 1.142 108 T CB -0.423 68.405 68.868 -0.066 0.000 0.866 108 T HN 0.337 nan 8.240 nan 0.000 0.444 109 A N 1.243 123.724 122.820 -0.565 0.000 1.933 109 A HA 0.029 4.348 4.320 -0.002 0.000 0.218 109 A C 2.273 179.694 177.584 -0.272 0.000 1.175 109 A CA 1.134 52.711 52.037 -0.767 0.000 0.628 109 A CB -0.787 17.474 19.000 -1.232 0.000 0.814 109 A HN 0.483 nan 8.150 nan 0.000 0.444 110 L N -0.929 120.175 121.223 -0.198 0.000 2.141 110 L HA -0.152 4.186 4.340 -0.002 0.000 0.209 110 L C 3.027 179.883 176.870 -0.022 0.000 1.094 110 L CA 0.907 55.707 54.840 -0.066 0.000 0.763 110 L CB -0.547 41.486 42.059 -0.042 0.000 0.908 110 L HN 0.435 nan 8.230 nan 0.000 0.437 111 A N -0.307 122.515 122.820 0.004 0.000 1.969 111 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 111 A C 2.360 180.064 177.584 0.201 0.000 1.169 111 A CA 1.358 53.446 52.037 0.086 0.000 0.635 111 A CB -0.658 18.394 19.000 0.085 0.000 0.810 111 A HN 0.180 nan 8.150 nan 0.000 0.445 112 V N -0.464 119.521 119.914 0.119 0.000 2.343 112 V HA -0.221 3.897 4.120 -0.002 0.000 0.247 112 V C 2.855 178.798 176.094 -0.251 0.000 1.051 112 V CA 2.385 64.630 62.300 -0.093 0.000 1.036 112 V CB -0.615 30.938 31.823 -0.451 0.000 0.654 112 V HN 0.680 nan 8.190 nan 0.000 0.451 113 S N -0.615 114.860 115.700 -0.374 0.000 2.368 113 S HA -0.176 4.293 4.470 -0.002 0.000 0.224 113 S C 2.173 176.809 174.600 0.061 0.000 1.029 113 S CA 1.316 59.392 58.200 -0.207 0.000 0.988 113 S CB -0.233 62.912 63.200 -0.092 0.000 0.838 113 S HN 0.534 nan 8.310 nan 0.000 0.462 114 R N 0.537 121.069 120.500 0.053 0.000 2.096 114 R HA 0.009 4.348 4.340 -0.002 0.000 0.235 114 R C 2.430 178.792 176.300 0.102 0.000 1.127 114 R CA 1.279 57.424 56.100 0.074 0.000 0.968 114 R CB -0.496 29.833 30.300 0.048 0.000 0.861 114 R HN 0.497 nan 8.270 nan 0.000 0.440 115 A N 0.159 123.065 122.820 0.144 0.000 2.167 115 A HA 0.128 4.447 4.320 -0.002 0.000 0.214 115 A C 1.379 179.098 177.584 0.225 0.000 1.151 115 A CA 0.839 52.990 52.037 0.190 0.000 0.735 115 A CB -0.185 18.998 19.000 0.305 0.000 0.802 115 A HN 0.453 nan 8.150 nan 0.000 0.467 116 G N -1.695 107.246 108.800 0.236 0.000 2.246 116 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.273 116 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.273 116 G C -0.070 175.029 174.900 0.331 0.000 1.055 116 G CA 0.323 45.585 45.100 0.269 0.000 0.851 116 G HN 0.834 nan 8.290 nan 0.000 0.500 117 Y N 0.388 120.797 120.300 0.182 0.000 2.442 117 Y HA 0.485 5.034 4.550 -0.002 0.000 0.330 117 Y C 0.498 176.508 175.900 0.183 0.000 1.129 117 Y CA -0.703 57.467 58.100 0.116 0.000 1.365 117 Y CB 0.982 39.388 38.460 -0.090 0.000 1.233 117 Y HN 0.368 nan 8.280 nan 0.000 0.529 118 Q N 9.378 129.080 119.800 -0.165 0.000 2.523 118 Q HA 0.402 4.741 4.340 -0.002 0.000 0.251 118 Q C -2.696 172.973 176.000 -0.552 0.000 1.033 118 Q CA -2.255 53.406 55.803 -0.237 0.000 0.746 118 Q CB 0.845 29.547 28.738 -0.060 0.000 1.189 118 Q HN 0.471 nan 8.270 nan 0.000 0.508 119 P HA 0.094 nan 4.420 nan 0.000 0.274 119 P C -0.401 176.740 177.300 -0.264 0.000 1.237 119 P CA -0.152 62.521 63.100 -0.711 0.000 0.793 119 P CB 1.269 32.559 31.700 -0.684 0.000 0.977 120 D N 0.333 120.645 120.400 -0.147 0.000 2.103 120 D HA -0.029 4.610 4.640 -0.002 0.000 0.199 120 D C 0.530 176.801 176.300 -0.048 0.000 0.978 120 D CA 1.390 55.350 54.000 -0.067 0.000 0.829 120 D CB 0.176 40.961 40.800 -0.026 0.000 0.981 120 D HN 0.413 nan 8.370 nan 0.000 0.464 121 K N 0.402 120.771 120.400 -0.052 0.000 2.118 121 K HA 0.169 4.488 4.320 -0.002 0.000 0.264 121 K C -0.070 176.527 176.600 -0.006 0.000 1.000 121 K CA -0.549 55.729 56.287 -0.015 0.000 0.929 121 K CB 1.111 33.598 32.500 -0.021 0.000 1.021 121 K HN 0.045 nan 8.250 nan 0.000 0.463 122 H N 2.025 121.069 119.070 -0.044 0.000 2.722 122 H HA 0.161 4.716 4.556 -0.002 0.000 0.328 122 H C -0.828 174.482 175.328 -0.030 0.000 1.067 122 H CA 0.016 56.049 56.048 -0.024 0.000 1.447 122 H CB 0.333 30.093 29.762 -0.004 0.000 1.469 122 H HN 0.301 nan 8.280 nan 0.000 0.544 123 L N 6.161 127.049 121.223 -0.559 0.000 2.307 123 L HA 0.492 4.831 4.340 -0.002 0.000 0.282 123 L C 0.183 176.715 176.870 -0.564 0.000 1.051 123 L CA -0.589 53.962 54.840 -0.483 0.000 0.804 123 L CB 1.226 43.105 42.059 -0.300 0.000 1.197 123 L HN 0.625 nan 8.230 nan 0.000 0.431 124 R N 2.632 122.835 120.500 -0.496 0.000 2.574 124 R HA 0.592 4.931 4.340 -0.002 0.000 0.288 124 R C -1.832 174.172 176.300 -0.494 0.000 1.004 124 R CA -0.506 55.448 56.100 -0.243 0.000 0.895 124 R CB 1.531 31.843 30.300 0.020 0.000 1.191 124 R HN 0.340 nan 8.270 nan 0.000 0.444 125 F N 1.832 121.752 119.950 -0.051 0.000 2.522 125 F HA 0.787 5.313 4.527 -0.001 0.000 0.324 125 F C 0.077 175.624 175.800 -0.422 0.000 1.077 125 F CA -0.637 57.185 58.000 -0.296 0.000 0.944 125 F CB 2.506 41.309 39.000 -0.328 0.000 1.175 125 F HN 0.610 nan 8.300 nan 0.000 0.468 126 A N 2.054 124.482 122.820 -0.653 0.000 2.486 126 A HA 0.694 5.013 4.320 -0.002 0.000 0.300 126 A C -2.047 174.803 177.584 -1.223 0.000 1.048 126 A CA -0.612 50.918 52.037 -0.844 0.000 0.696 126 A CB 1.362 19.567 19.000 -1.326 0.000 1.278 126 A HN 0.766 nan 8.150 nan 0.000 0.405 127 W N 1.952 122.930 121.300 -0.535 0.000 2.411 127 W HA 0.415 5.074 4.660 -0.002 0.000 0.317 127 W C -1.428 175.008 176.519 -0.138 0.000 1.030 127 W CA -0.627 56.548 57.345 -0.283 0.000 1.239 127 W CB 1.490 30.904 29.460 -0.076 0.000 1.304 127 W HN 0.750 nan 8.180 nan 0.000 0.437 128 W N 2.077 123.630 121.300 0.421 0.000 2.365 128 W HA 0.529 5.188 4.660 -0.001 0.000 0.316 128 W C 0.783 177.582 176.519 0.467 0.000 1.164 128 W CA -0.531 57.052 57.345 0.397 0.000 1.204 128 W CB 1.037 30.670 29.460 0.289 0.000 1.213 128 W HN 0.341 nan 8.180 nan 0.000 0.539 129 G N 0.802 110.043 108.800 0.735 0.000 2.477 129 G HA2 0.468 4.427 3.960 -0.002 0.000 0.304 129 G HA3 0.468 4.427 3.960 -0.002 0.000 0.304 129 G C 0.480 175.571 174.900 0.317 0.000 1.175 129 G CA -0.279 45.089 45.100 0.448 0.000 0.907 129 G HN 1.326 nan 8.290 nan 0.000 0.509 130 A N -0.600 122.259 122.820 0.063 0.000 2.799 130 A HA -0.183 4.135 4.320 -0.002 0.000 0.287 130 A C 1.648 179.187 177.584 -0.073 0.000 1.484 130 A CA 1.531 53.524 52.037 -0.073 0.000 0.813 130 A CB -1.547 17.332 19.000 -0.202 0.000 1.009 130 A HN 0.801 nan 8.150 nan 0.000 0.545 131 E N 0.128 120.319 120.200 -0.015 0.000 2.153 131 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 131 E C 1.381 177.872 176.600 -0.182 0.000 0.988 131 E CA 1.448 57.764 56.400 -0.140 0.000 0.811 131 E CB -0.068 29.451 29.700 -0.302 0.000 0.746 131 E HN 0.782 nan 8.360 nan 0.000 0.466 132 E N 0.091 120.207 120.200 -0.140 0.000 2.516 132 E HA -0.082 4.267 4.350 -0.002 0.000 0.199 132 E C 1.324 177.870 176.600 -0.091 0.000 1.069 132 E CA 0.189 56.525 56.400 -0.107 0.000 0.876 132 E CB 0.122 29.772 29.700 -0.083 0.000 0.843 132 E HN 0.207 nan 8.360 nan 0.000 0.530 133 L N -0.553 120.604 121.223 -0.110 0.000 2.607 133 L HA 0.230 4.569 4.340 -0.002 0.000 0.228 133 L C 1.014 177.822 176.870 -0.105 0.000 1.123 133 L CA 0.467 55.243 54.840 -0.106 0.000 0.890 133 L CB 0.609 42.576 42.059 -0.154 0.000 1.103 133 L HN 0.134 nan 8.230 nan 0.000 0.468 134 G N -0.362 108.372 108.800 -0.111 0.000 2.338 134 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.115 134 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.115 134 G C 0.418 175.230 174.900 -0.145 0.000 1.053 134 G CA -0.332 44.701 45.100 -0.112 0.000 0.733 134 G HN 0.130 nan 8.290 nan 0.000 0.482 135 L N -1.459 119.668 121.223 -0.161 0.000 3.843 135 L HA -0.255 4.084 4.340 -0.002 0.000 0.411 135 L C 1.957 178.683 176.870 -0.239 0.000 1.205 135 L CA 0.473 55.194 54.840 -0.198 0.000 0.945 135 L CB -1.919 40.014 42.059 -0.210 0.000 1.929 135 L HN 0.384 nan 8.230 nan 0.000 0.934 136 I N 0.473 120.902 120.570 -0.235 0.000 2.226 136 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 136 I C 2.587 178.408 176.117 -0.494 0.000 1.100 136 I CA 2.245 63.353 61.300 -0.319 0.000 1.374 136 I CB -1.226 36.596 38.000 -0.297 0.000 1.057 136 I HN 0.512 nan 8.210 nan 0.000 0.413 137 G N 0.794 109.328 108.800 -0.444 0.000 2.402 137 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.216 137 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.216 137 G C 1.783 176.556 174.900 -0.213 0.000 1.162 137 G CA 1.116 45.973 45.100 -0.406 0.000 0.777 137 G HN 0.525 nan 8.290 nan 0.000 0.539 138 S N 0.567 115.985 115.700 -0.471 0.000 2.387 138 S HA 0.027 4.496 4.470 -0.002 0.000 0.226 138 S C 2.059 176.308 174.600 -0.585 0.000 1.026 138 S CA 1.232 58.856 58.200 -0.961 0.000 0.972 138 S CB -0.171 62.264 63.200 -1.275 0.000 0.814 138 S HN 0.385 nan 8.310 nan 0.000 0.477 139 K N 0.408 120.553 120.400 -0.425 0.000 2.057 139 K HA -0.008 4.311 4.320 -0.002 0.000 0.207 139 K C 1.817 178.253 176.600 -0.273 0.000 1.049 139 K CA 1.489 57.569 56.287 -0.345 0.000 0.931 139 K CB -0.389 31.949 32.500 -0.269 0.000 0.714 139 K HN 0.411 nan 8.250 nan 0.000 0.440 140 F N 0.577 120.317 119.950 -0.351 0.000 2.095 140 F HA -0.287 4.239 4.527 -0.002 0.000 0.298 140 F C 2.253 177.971 175.800 -0.136 0.000 1.104 140 F CA 1.438 59.283 58.000 -0.258 0.000 1.232 140 F CB -0.388 38.385 39.000 -0.379 0.000 0.987 140 F HN 0.042 nan 8.300 nan 0.000 0.475 141 Y N 0.240 120.507 120.300 -0.056 0.000 2.145 141 Y HA -0.229 4.320 4.550 -0.002 0.000 0.286 141 Y C 2.263 178.023 175.900 -0.232 0.000 1.145 141 Y CA 2.197 60.287 58.100 -0.017 0.000 1.148 141 Y CB -0.783 37.791 38.460 0.189 0.000 0.981 141 Y HN -0.078 nan 8.280 nan 0.000 0.507 142 V N 0.897 120.584 119.914 -0.378 0.000 2.427 142 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 142 V C 1.903 177.747 176.094 -0.415 0.000 1.051 142 V CA 2.022 64.025 62.300 -0.495 0.000 1.048 142 V CB -0.699 30.738 31.823 -0.644 0.000 0.666 142 V HN 0.453 nan 8.190 nan 0.000 0.456 143 N N 0.648 119.106 118.700 -0.404 0.000 2.381 143 N HA -0.078 4.661 4.740 -0.002 0.000 0.182 143 N C 1.399 176.675 175.510 -0.389 0.000 1.025 143 N CA 0.894 53.727 53.050 -0.361 0.000 0.888 143 N CB -0.318 37.956 38.487 -0.355 0.000 0.965 143 N HN 0.501 nan 8.380 nan 0.000 0.438 144 N N 0.102 118.510 118.700 -0.486 0.000 2.236 144 N HA 0.107 4.846 4.740 -0.002 0.000 0.196 144 N C -0.268 175.042 175.510 -0.334 0.000 1.114 144 N CA -0.020 52.773 53.050 -0.429 0.000 0.859 144 N CB 1.089 39.236 38.487 -0.567 0.000 0.982 144 N HN 0.194 nan 8.380 nan 0.000 0.493 145 L N 2.667 123.669 121.223 -0.367 0.000 2.290 145 L HA 0.323 4.662 4.340 -0.002 0.000 0.284 145 L C -2.024 174.735 176.870 -0.186 0.000 1.078 145 L CA -1.473 53.191 54.840 -0.293 0.000 0.815 145 L CB 0.952 42.819 42.059 -0.319 0.000 1.162 145 L HN -0.245 nan 8.230 nan 0.000 0.435 146 P HA 0.021 nan 4.420 nan 0.000 0.270 146 P C 0.597 177.853 177.300 -0.075 0.000 1.223 146 P CA -0.272 62.774 63.100 -0.091 0.000 0.785 146 P CB 0.691 32.353 31.700 -0.063 0.000 0.923 147 S N 1.069 116.732 115.700 -0.062 0.000 2.400 147 S HA -0.214 4.255 4.470 -0.002 0.000 0.232 147 S C 1.854 176.438 174.600 -0.027 0.000 1.025 147 S CA 1.148 59.320 58.200 -0.046 0.000 0.993 147 S CB -1.343 61.832 63.200 -0.041 0.000 0.808 147 S HN 0.482 nan 8.310 nan 0.000 0.478 148 A N 2.210 125.016 122.820 -0.024 0.000 1.933 148 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 148 A C 1.977 179.559 177.584 -0.003 0.000 1.175 148 A CA 1.643 53.672 52.037 -0.012 0.000 0.628 148 A CB -0.734 18.258 19.000 -0.014 0.000 0.814 148 A HN 0.513 nan 8.150 nan 0.000 0.444 149 D N -1.016 119.379 120.400 -0.008 0.000 2.183 149 D HA -0.071 4.568 4.640 -0.002 0.000 0.203 149 D C 2.071 178.392 176.300 0.034 0.000 0.969 149 D CA 0.901 54.908 54.000 0.012 0.000 0.842 149 D CB -0.250 40.549 40.800 -0.001 0.000 0.957 149 D HN 0.445 nan 8.370 nan 0.000 0.484 150 R N 0.846 121.353 120.500 0.012 0.000 2.096 150 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 150 R C 2.193 178.529 176.300 0.060 0.000 1.127 150 R CA 1.602 57.725 56.100 0.038 0.000 0.968 150 R CB -0.039 30.258 30.300 -0.006 0.000 0.861 150 R HN 0.141 nan 8.270 nan 0.000 0.440 151 S N -0.267 115.455 115.700 0.036 0.000 2.515 151 S HA -0.056 4.413 4.470 -0.002 0.000 0.231 151 S C 1.396 176.025 174.600 0.048 0.000 0.987 151 S CA 0.755 58.977 58.200 0.038 0.000 0.936 151 S CB 0.031 63.243 63.200 0.020 0.000 0.766 151 S HN 0.311 nan 8.310 nan 0.000 0.528 152 K N 0.506 120.940 120.400 0.056 0.000 2.426 152 K HA 0.289 4.608 4.320 -0.002 0.000 0.193 152 K C -0.134 176.518 176.600 0.087 0.000 1.028 152 K CA -0.001 56.322 56.287 0.061 0.000 1.047 152 K CB -0.093 32.440 32.500 0.055 0.000 0.821 152 K HN 0.412 nan 8.250 nan 0.000 0.513 153 L N 1.084 122.375 121.223 0.113 0.000 2.369 153 L HA 0.087 4.426 4.340 -0.002 0.000 0.279 153 L C 1.185 178.118 176.870 0.105 0.000 1.108 153 L CA -0.441 54.482 54.840 0.139 0.000 0.852 153 L CB 1.074 43.260 42.059 0.212 0.000 1.169 153 L HN 0.114 nan 8.230 nan 0.000 0.452 154 A N 3.244 126.111 122.820 0.078 0.000 2.072 154 A HA 0.453 4.772 4.320 -0.002 0.000 0.216 154 A C 0.953 178.567 177.584 0.049 0.000 1.156 154 A CA 0.867 52.936 52.037 0.054 0.000 0.701 154 A CB 0.076 19.095 19.000 0.032 0.000 0.816 154 A HN 0.807 nan 8.150 nan 0.000 0.458 155 G N -2.548 106.283 108.800 0.052 0.000 2.519 155 G HA2 0.420 4.379 3.960 -0.002 0.000 0.292 155 G HA3 0.420 4.379 3.960 -0.002 0.000 0.292 155 G C -1.912 173.002 174.900 0.025 0.000 1.507 155 G CA -0.411 44.712 45.100 0.039 0.000 0.806 155 G HN 0.494 nan 8.290 nan 0.000 0.523 156 Y N 1.068 121.289 120.300 -0.131 0.000 2.373 156 Y HA 0.746 5.295 4.550 -0.002 0.000 0.336 156 Y C -1.064 174.727 175.900 -0.181 0.000 0.979 156 Y CA -1.261 56.671 58.100 -0.279 0.000 1.080 156 Y CB 1.545 39.602 38.460 -0.672 0.000 1.190 156 Y HN 0.510 nan 8.280 nan 0.000 0.446 157 L N 6.036 126.686 121.223 -0.954 0.000 2.296 157 L HA 0.477 4.816 4.340 -0.002 0.000 0.286 157 L C -0.742 175.408 176.870 -1.201 0.000 1.023 157 L CA -0.806 53.571 54.840 -0.771 0.000 0.812 157 L CB 1.646 43.545 42.059 -0.268 0.000 1.223 157 L HN 0.645 nan 8.230 nan 0.000 0.421 158 N N 2.176 120.194 118.700 -1.136 0.000 2.362 158 N HA 0.602 5.341 4.740 -0.002 0.000 0.298 158 N C -1.598 173.293 175.510 -1.032 0.000 1.048 158 N CA -0.305 52.298 53.050 -0.744 0.000 0.858 158 N CB 1.177 39.560 38.487 -0.174 0.000 1.218 158 N HN 0.247 nan 8.380 nan 0.000 0.488 159 F N 1.376 121.297 119.950 -0.047 0.000 2.610 159 F HA 0.305 4.831 4.527 -0.001 0.000 0.355 159 F C -0.437 175.417 175.800 0.091 0.000 1.140 159 F CA -0.864 57.121 58.000 -0.026 0.000 1.037 159 F CB 1.435 40.408 39.000 -0.044 0.000 1.287 159 F HN 0.283 nan 8.300 nan 0.000 0.457 160 D N 5.445 125.994 120.400 0.248 0.000 2.476 160 D HA 0.502 5.141 4.640 -0.002 0.000 0.251 160 D C -0.450 176.059 176.300 0.347 0.000 1.291 160 D CA -0.219 53.962 54.000 0.301 0.000 0.939 160 D CB 0.899 41.913 40.800 0.356 0.000 1.221 160 D HN 0.578 nan 8.370 nan 0.000 0.567 161 M N 3.868 123.638 119.600 0.284 0.000 3.976 161 M HA -0.189 4.289 4.480 -0.002 0.000 0.158 161 M C 0.062 176.453 176.300 0.151 0.000 1.519 161 M CA 0.397 55.843 55.300 0.243 0.000 1.075 161 M CB -1.002 31.800 32.600 0.335 0.000 1.340 161 M HN 0.593 nan 8.290 nan 0.000 0.271 162 I N -2.210 118.413 120.570 0.088 0.000 4.102 162 I HA 0.540 4.709 4.170 -0.002 0.000 0.325 162 I C 0.942 177.042 176.117 -0.027 0.000 1.471 162 I CA 0.312 61.629 61.300 0.028 0.000 1.133 162 I CB 1.149 39.211 38.000 0.103 0.000 1.184 162 I HN 0.580 nan 8.210 nan 0.000 0.451 163 G N 0.820 109.606 108.800 -0.023 0.000 4.250 163 G HA2 0.291 4.250 3.960 -0.002 0.000 0.295 163 G HA3 0.291 4.250 3.960 -0.002 0.000 0.295 163 G C -0.063 174.810 174.900 -0.045 0.000 1.081 163 G CA -0.125 44.958 45.100 -0.029 0.000 0.854 163 G HN 0.213 nan 8.290 nan 0.000 0.524 164 S N 2.244 117.886 115.700 -0.098 0.000 2.558 164 S HA 0.117 4.586 4.470 -0.002 0.000 0.288 164 S C -0.739 173.837 174.600 -0.040 0.000 1.318 164 S CA -0.479 57.682 58.200 -0.066 0.000 1.056 164 S CB 1.756 64.883 63.200 -0.122 0.000 0.853 164 S HN 0.278 nan 8.310 nan 0.000 0.505 165 P HA -0.097 nan 4.420 nan 0.000 0.220 165 P C 0.228 177.536 177.300 0.013 0.000 1.148 165 P CA 1.150 64.257 63.100 0.011 0.000 0.803 165 P CB 0.042 31.758 31.700 0.026 0.000 0.782 166 N N 0.083 118.798 118.700 0.025 0.000 2.844 166 N HA 0.218 4.957 4.740 -0.002 0.000 0.268 166 N C -2.743 172.826 175.510 0.098 0.000 1.574 166 N CA -2.677 50.395 53.050 0.036 0.000 0.838 166 N CB 0.520 39.007 38.487 -0.001 0.000 1.177 166 N HN 0.019 nan 8.380 nan 0.000 0.495 167 P HA 0.291 nan 4.420 nan 0.000 0.274 167 P C 0.117 177.230 177.300 -0.312 0.000 1.231 167 P CA -0.034 62.952 63.100 -0.191 0.000 0.790 167 P CB 1.535 32.960 31.700 -0.459 0.000 0.951 168 G N 0.639 109.005 108.800 -0.722 0.000 2.644 168 G HA2 0.571 4.530 3.960 -0.002 0.000 0.307 168 G HA3 0.571 4.530 3.960 -0.002 0.000 0.307 168 G C -1.844 171.721 174.900 -2.225 0.000 1.250 168 G CA -0.606 43.473 45.100 -1.702 0.000 0.996 168 G HN 0.379 nan 8.290 nan 0.000 0.489 169 Y N 0.116 118.939 120.300 -2.461 0.000 2.555 169 Y HA 0.480 5.029 4.550 -0.002 0.000 0.326 169 Y C -0.795 174.435 175.900 -1.116 0.000 0.984 169 Y CA -0.552 56.701 58.100 -1.412 0.000 1.298 169 Y CB 1.135 38.874 38.460 -1.202 0.000 1.094 169 Y HN 0.259 nan 8.280 nan 0.000 0.500 170 F N 1.799 121.527 119.950 -0.370 0.000 2.469 170 F HA 0.675 5.201 4.527 -0.002 0.000 0.332 170 F C -0.257 175.508 175.800 -0.058 0.000 1.103 170 F CA -1.368 56.560 58.000 -0.121 0.000 0.979 170 F CB 1.412 40.389 39.000 -0.038 0.000 1.137 170 F HN -0.025 nan 8.300 nan 0.000 0.463 171 V N 3.419 123.442 119.914 0.181 0.000 2.495 171 V HA 0.318 4.436 4.120 -0.002 0.000 0.298 171 V C -0.526 175.726 176.094 0.262 0.000 1.031 171 V CA -1.108 61.265 62.300 0.122 0.000 0.871 171 V CB 1.165 33.062 31.823 0.122 0.000 0.988 171 V HN 0.417 nan 8.190 nan 0.000 0.432 172 Y N 1.863 122.148 120.300 -0.027 0.000 2.550 172 Y HA 0.176 4.725 4.550 -0.002 0.000 0.343 172 Y C 0.844 176.774 175.900 0.051 0.000 1.245 172 Y CA -0.694 57.390 58.100 -0.027 0.000 1.462 172 Y CB 0.198 38.589 38.460 -0.114 0.000 1.340 172 Y HN 0.708 nan 8.280 nan 0.000 0.604 173 D N 1.367 121.885 120.400 0.198 0.000 2.930 173 D HA 0.164 4.802 4.640 -0.002 0.000 0.304 173 D C -0.373 176.009 176.300 0.137 0.000 1.298 173 D CA -0.040 54.051 54.000 0.152 0.000 0.949 173 D CB -0.087 40.781 40.800 0.113 0.000 1.013 173 D HN 0.442 nan 8.370 nan 0.000 0.510 174 D N -0.489 120.013 120.400 0.169 0.000 3.132 174 D HA 0.039 4.678 4.640 -0.002 0.000 0.233 174 D C -0.165 176.213 176.300 0.129 0.000 1.216 174 D CA -0.307 53.785 54.000 0.152 0.000 1.227 174 D CB -0.404 40.520 40.800 0.207 0.000 0.930 174 D HN 0.260 nan 8.370 nan 0.000 0.202 175 D N 1.704 122.181 120.400 0.129 0.000 2.493 175 D HA -0.030 4.609 4.640 -0.002 0.000 0.240 175 D C -1.401 174.955 176.300 0.094 0.000 1.142 175 D CA -0.862 53.198 54.000 0.099 0.000 0.872 175 D CB 1.382 42.234 40.800 0.087 0.000 1.173 175 D HN -0.079 nan 8.370 nan 0.000 0.467 176 P HA -0.146 nan 4.420 nan 0.000 0.219 176 P C 1.325 178.667 177.300 0.070 0.000 1.150 176 P CA 0.552 63.699 63.100 0.078 0.000 0.814 176 P CB 0.249 31.988 31.700 0.065 0.000 0.787 177 V N 0.422 120.367 119.914 0.052 0.000 2.379 177 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 177 V C 2.750 178.852 176.094 0.012 0.000 1.044 177 V CA 1.392 63.711 62.300 0.032 0.000 1.036 177 V CB -0.932 30.903 31.823 0.020 0.000 0.664 177 V HN -0.025 nan 8.190 nan 0.000 0.453 178 I N 0.102 120.677 120.570 0.008 0.000 2.226 178 I HA -0.254 3.914 4.170 -0.002 0.000 0.245 178 I C 2.611 178.744 176.117 0.028 0.000 1.100 178 I CA 1.915 63.183 61.300 -0.053 0.000 1.374 178 I CB -0.322 37.670 38.000 -0.014 0.000 1.057 178 I HN 0.429 nan 8.210 nan 0.000 0.413 179 E N 1.551 121.836 120.200 0.141 0.000 2.051 179 E HA -0.308 4.041 4.350 -0.002 0.000 0.192 179 E C 2.227 178.956 176.600 0.216 0.000 0.991 179 E CA 1.488 58.031 56.400 0.237 0.000 0.799 179 E CB 0.004 29.819 29.700 0.192 0.000 0.748 179 E HN 0.305 nan 8.360 nan 0.000 0.449 180 K N -0.311 120.171 120.400 0.137 0.000 2.097 180 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 180 K C 2.046 178.727 176.600 0.135 0.000 1.049 180 K CA 1.806 58.170 56.287 0.129 0.000 0.933 180 K CB -0.068 32.486 32.500 0.090 0.000 0.717 180 K HN 0.095 nan 8.250 nan 0.000 0.442 181 T N 0.620 115.212 114.554 0.063 0.000 2.684 181 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 181 T C 1.441 176.222 174.700 0.134 0.000 1.036 181 T CA 1.556 63.674 62.100 0.031 0.000 1.148 181 T CB -0.304 68.469 68.868 -0.157 0.000 0.863 181 T HN 0.134 nan 8.240 nan 0.000 0.436 182 F N 1.402 121.482 119.950 0.216 0.000 2.146 182 F HA 0.092 4.617 4.527 -0.002 0.000 0.298 182 F C 2.362 178.389 175.800 0.379 0.000 1.096 182 F CA 0.716 58.894 58.000 0.297 0.000 1.275 182 F CB -0.457 38.713 39.000 0.284 0.000 1.008 182 F HN 0.043 nan 8.300 nan 0.000 0.480 183 K N 0.263 120.948 120.400 0.476 0.000 2.063 183 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 183 K C 1.761 178.528 176.600 0.279 0.000 1.048 183 K CA 1.771 58.277 56.287 0.366 0.000 0.928 183 K CB -0.473 32.173 32.500 0.244 0.000 0.713 183 K HN 0.367 nan 8.250 nan 0.000 0.442 184 N N -0.360 118.467 118.700 0.212 0.000 2.166 184 N HA -0.212 4.527 4.740 -0.002 0.000 0.186 184 N C 1.745 177.278 175.510 0.038 0.000 1.019 184 N CA 0.916 54.039 53.050 0.121 0.000 0.856 184 N CB -0.128 38.432 38.487 0.122 0.000 0.993 184 N HN 0.193 nan 8.380 nan 0.000 0.426 185 Y N 0.736 120.990 120.300 -0.077 0.000 2.163 185 Y HA -0.159 4.390 4.550 -0.002 0.000 0.288 185 Y C 1.658 177.378 175.900 -0.300 0.000 1.136 185 Y CA 1.455 59.342 58.100 -0.355 0.000 1.147 185 Y CB -0.377 37.781 38.460 -0.504 0.000 0.987 185 Y HN -0.041 nan 8.280 nan 0.000 0.509 186 F N -0.182 119.741 119.950 -0.045 0.000 2.234 186 F HA -0.087 4.439 4.527 -0.002 0.000 0.299 186 F C 2.545 178.249 175.800 -0.160 0.000 1.087 186 F CA 1.094 59.021 58.000 -0.121 0.000 1.340 186 F CB -1.015 37.991 39.000 0.009 0.000 1.031 186 F HN 0.144 nan 8.300 nan 0.000 0.500 187 A N 0.188 123.037 122.820 0.048 0.000 1.940 187 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 187 A C 2.557 180.085 177.584 -0.093 0.000 1.176 187 A CA 1.772 53.808 52.037 -0.001 0.000 0.631 187 A CB -1.562 17.450 19.000 0.019 0.000 0.814 187 A HN 0.392 nan 8.150 nan 0.000 0.446 188 G N -0.691 107.989 108.800 -0.200 0.000 2.471 188 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.219 188 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.219 188 G C 1.321 176.060 174.900 -0.268 0.000 1.125 188 G CA 0.852 45.804 45.100 -0.246 0.000 0.775 188 G HN 0.459 nan 8.290 nan 0.000 0.548 189 L N -0.630 120.407 121.223 -0.311 0.000 2.567 189 L HA 0.214 4.553 4.340 -0.002 0.000 0.225 189 L C 1.132 177.927 176.870 -0.125 0.000 1.119 189 L CA 0.059 54.752 54.840 -0.245 0.000 0.871 189 L CB -0.090 41.789 42.059 -0.300 0.000 1.036 189 L HN 0.198 nan 8.230 nan 0.000 0.459 190 N N 0.418 119.066 118.700 -0.088 0.000 2.754 190 N HA -0.163 4.576 4.740 -0.002 0.000 0.248 190 N C -0.976 174.525 175.510 -0.016 0.000 1.093 190 N CA 0.298 53.324 53.050 -0.042 0.000 0.699 190 N CB -1.159 37.302 38.487 -0.043 0.000 1.016 190 N HN 0.026 nan 8.380 nan 0.000 0.552 191 V N 1.619 121.539 119.914 0.009 0.000 2.384 191 V HA 0.535 4.654 4.120 -0.002 0.000 0.287 191 V C -1.799 174.345 176.094 0.085 0.000 1.020 191 V CA -1.248 61.066 62.300 0.023 0.000 0.850 191 V CB 1.773 33.561 31.823 -0.059 0.000 0.987 191 V HN 0.108 nan 8.190 nan 0.000 0.436 192 P HA 0.353 nan 4.420 nan 0.000 0.274 192 P C -0.378 177.086 177.300 0.274 0.000 1.231 192 P CA -0.058 63.124 63.100 0.137 0.000 0.790 192 P CB 0.794 32.496 31.700 0.003 0.000 0.951 193 T N -1.737 112.917 114.554 0.166 0.000 2.924 193 T HA 0.620 4.969 4.350 -0.002 0.000 0.291 193 T C -0.502 174.319 174.700 0.202 0.000 1.045 193 T CA -0.808 61.377 62.100 0.141 0.000 1.015 193 T CB 1.916 70.764 68.868 -0.033 0.000 1.103 193 T HN 0.341 nan 8.240 nan 0.000 0.496 194 E N 0.470 120.809 120.200 0.232 0.000 2.359 194 E HA 0.516 4.865 4.350 -0.002 0.000 0.266 194 E C -0.473 176.323 176.600 0.327 0.000 0.920 194 E CA -1.053 55.521 56.400 0.291 0.000 0.788 194 E CB 2.395 32.365 29.700 0.450 0.000 1.279 194 E HN 0.571 nan 8.360 nan 0.000 0.438 195 I N 1.793 122.537 120.570 0.290 0.000 2.634 195 I HA -0.021 4.148 4.170 -0.002 0.000 0.284 195 I C 0.731 177.012 176.117 0.274 0.000 1.124 195 I CA 0.112 61.557 61.300 0.242 0.000 1.417 195 I CB 0.402 38.500 38.000 0.163 0.000 1.396 195 I HN 0.319 nan 8.210 nan 0.000 0.571 196 E N 4.881 125.199 120.200 0.197 0.000 2.257 196 E HA 0.049 4.398 4.350 -0.002 0.000 0.278 196 E C 0.447 176.994 176.600 -0.087 0.000 1.049 196 E CA 0.170 56.597 56.400 0.045 0.000 0.876 196 E CB 0.947 30.653 29.700 0.010 0.000 1.035 196 E HN 0.778 nan 8.360 nan 0.000 0.419 197 T N 0.058 114.519 114.554 -0.155 0.000 2.980 197 T HA 0.047 4.396 4.350 -0.002 0.000 0.252 197 T C 1.376 175.987 174.700 -0.148 0.000 0.962 197 T CA 0.204 62.245 62.100 -0.097 0.000 0.932 197 T CB -0.080 68.800 68.868 0.020 0.000 1.188 197 T HN 0.432 nan 8.240 nan 0.000 0.500 198 E N 1.741 121.770 120.200 -0.287 0.000 2.051 198 E HA -0.028 4.321 4.350 -0.002 0.000 0.192 198 E C 2.196 178.486 176.600 -0.517 0.000 0.991 198 E CA 1.633 57.706 56.400 -0.546 0.000 0.799 198 E CB -0.720 28.474 29.700 -0.843 0.000 0.748 198 E HN 0.593 nan 8.360 nan 0.000 0.449 199 G N -0.237 108.200 108.800 -0.605 0.000 2.539 199 G HA2 0.028 3.987 3.960 -0.002 0.000 0.215 199 G HA3 0.028 3.987 3.960 -0.002 0.000 0.215 199 G C 0.723 175.407 174.900 -0.360 0.000 1.141 199 G CA 1.074 45.839 45.100 -0.559 0.000 0.806 199 G HN 0.681 nan 8.290 nan 0.000 0.533 200 D N -0.908 119.294 120.400 -0.330 0.000 3.452 200 D HA -0.175 4.464 4.640 -0.002 0.000 0.164 200 D C 1.730 177.928 176.300 -0.170 0.000 1.074 200 D CA 1.683 55.556 54.000 -0.211 0.000 1.069 200 D CB -1.491 nan 40.800 nan 0.000 0.527 200 D HN 1.113 nan 8.370 nan 0.000 0.558 201 G N -0.536 108.175 108.800 -0.149 0.000 3.424 201 G HA2 0.381 4.340 3.960 -0.002 0.000 0.263 201 G HA3 0.381 4.340 3.960 -0.002 0.000 0.263 201 G C 0.750 175.531 174.900 -0.198 0.000 1.310 201 G CA 0.866 45.840 45.100 -0.209 0.000 1.089 201 G HN 0.678 nan 8.290 nan 0.000 0.534 202 R N 0.596 121.010 120.500 -0.144 0.000 3.534 202 R HA 0.389 4.728 4.340 -0.002 0.000 0.312 202 R C -0.056 176.208 176.300 -0.060 0.000 1.419 202 R CA -0.052 55.979 56.100 -0.114 0.000 1.262 202 R CB 0.375 30.610 30.300 -0.110 0.000 1.437 202 R HN 0.218 nan 8.270 nan 0.000 0.627 203 S N -0.889 114.810 115.700 -0.002 0.000 2.752 203 S HA 0.140 4.609 4.470 -0.002 0.000 0.284 203 S C -0.182 174.493 174.600 0.125 0.000 1.189 203 S CA -0.724 57.553 58.200 0.129 0.000 0.835 203 S CB 1.346 64.709 63.200 0.272 0.000 1.192 203 S HN 0.210 nan 8.310 nan 0.000 0.506 204 D N 0.932 121.474 120.400 0.237 0.000 2.371 204 D HA -0.058 4.581 4.640 -0.002 0.000 0.221 204 D C 1.388 177.822 176.300 0.222 0.000 0.986 204 D CA 0.722 54.766 54.000 0.075 0.000 0.899 204 D CB -0.224 40.591 40.800 0.025 0.000 0.902 204 D HN 0.667 nan 8.370 nan 0.000 0.530 205 H N 0.131 119.392 119.070 0.318 0.000 2.524 205 H HA 0.189 4.744 4.556 -0.002 0.000 0.282 205 H C 1.826 177.294 175.328 0.234 0.000 1.016 205 H CA 0.874 57.177 56.048 0.424 0.000 1.270 205 H CB -0.395 29.646 29.762 0.466 0.000 1.394 205 H HN 0.005 nan 8.280 nan 0.000 0.568 206 A N 2.601 125.142 122.820 -0.464 0.000 1.883 206 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 206 A C 0.126 177.585 177.584 -0.207 0.000 1.186 206 A CA 1.425 53.221 52.037 -0.402 0.000 0.624 206 A CB -1.294 17.466 19.000 -0.400 0.000 0.822 206 A HN 0.428 nan 8.150 nan 0.000 0.444 207 P HA -0.099 nan 4.420 nan 0.000 0.218 207 P C 0.963 178.070 177.300 -0.321 0.000 1.149 207 P CA 0.943 63.846 63.100 -0.328 0.000 0.817 207 P CB -0.154 31.248 31.700 -0.497 0.000 0.785 208 F N 0.267 120.113 119.950 -0.173 0.000 2.128 208 F HA -0.042 4.484 4.527 -0.002 0.000 0.295 208 F C 2.486 178.276 175.800 -0.018 0.000 1.100 208 F CA 1.316 59.267 58.000 -0.082 0.000 1.260 208 F CB -0.777 38.191 39.000 -0.053 0.000 1.009 208 F HN -0.196 nan 8.300 nan 0.000 0.476 209 K N 0.396 120.912 120.400 0.192 0.000 2.063 209 K HA -0.206 4.112 4.320 -0.002 0.000 0.208 209 K C 1.721 178.344 176.600 0.039 0.000 1.048 209 K CA 1.715 58.075 56.287 0.122 0.000 0.928 209 K CB -0.155 32.398 32.500 0.090 0.000 0.713 209 K HN 0.112 nan 8.250 nan 0.000 0.442 210 N N 0.448 119.133 118.700 -0.025 0.000 2.381 210 N HA -0.110 4.629 4.740 -0.002 0.000 0.182 210 N C 1.232 176.714 175.510 -0.045 0.000 1.025 210 N CA 1.354 54.372 53.050 -0.053 0.000 0.888 210 N CB 0.174 38.602 38.487 -0.098 0.000 0.965 210 N HN 0.270 nan 8.380 nan 0.000 0.438 211 V N -4.058 115.833 119.914 -0.038 0.000 3.271 211 V HA 0.564 4.683 4.120 -0.002 0.000 0.327 211 V C 1.121 177.222 176.094 0.011 0.000 1.389 211 V CA 0.181 62.460 62.300 -0.034 0.000 1.156 211 V CB -0.097 31.680 31.823 -0.076 0.000 1.103 211 V HN 0.198 nan 8.190 nan 0.000 0.453 212 G N 0.053 108.875 108.800 0.037 0.000 2.143 212 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.249 212 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.249 212 G C 0.049 175.002 174.900 0.088 0.000 0.981 212 G CA 0.051 45.184 45.100 0.054 0.000 0.665 212 G HN 0.823 nan 8.290 nan 0.000 0.528 213 V N 1.798 121.793 119.914 0.135 0.000 2.530 213 V HA 0.408 4.527 4.120 -0.002 0.000 0.282 213 V C -1.423 174.773 176.094 0.172 0.000 1.048 213 V CA -1.352 61.055 62.300 0.179 0.000 0.997 213 V CB 1.404 33.408 31.823 0.301 0.000 0.987 213 V HN 0.118 nan 8.190 nan 0.000 0.477 214 P HA 0.235 nan 4.420 nan 0.000 0.267 214 P C -0.714 176.671 177.300 0.141 0.000 1.205 214 P CA 0.233 63.404 63.100 0.118 0.000 0.765 214 P CB 0.730 32.478 31.700 0.080 0.000 0.828 215 V N 0.799 120.811 119.914 0.164 0.000 3.102 215 V HA 1.043 5.162 4.120 -0.002 0.000 0.312 215 V C -0.203 175.976 176.094 0.142 0.000 1.135 215 V CA -0.577 61.832 62.300 0.182 0.000 1.022 215 V CB 2.005 34.037 31.823 0.350 0.000 1.056 215 V HN 0.725 nan 8.190 nan 0.000 0.436 216 G N -0.728 108.090 108.800 0.030 0.000 2.548 216 G HA2 0.950 4.909 3.960 -0.002 0.000 0.301 216 G HA3 0.950 4.909 3.960 -0.002 0.000 0.301 216 G C -0.424 174.145 174.900 -0.552 0.000 1.349 216 G CA 0.065 45.148 45.100 -0.028 0.000 0.792 216 G HN 2.086 nan 8.290 nan 0.000 0.481 217 G N -1.772 106.465 108.800 -0.937 0.000 2.315 217 G HA2 0.570 4.528 3.960 -0.002 0.000 0.294 217 G HA3 0.570 4.528 3.960 -0.002 0.000 0.294 217 G C -1.943 172.084 174.900 -1.457 0.000 1.300 217 G CA -0.690 43.435 45.100 -1.624 0.000 0.843 217 G HN 0.915 nan 8.290 nan 0.000 0.527 218 L N -0.449 120.153 121.223 -1.035 0.000 2.354 218 L HA 0.893 5.232 4.340 -0.002 0.000 0.264 218 L C -1.189 175.691 176.870 0.016 0.000 1.008 218 L CA -0.908 53.686 54.840 -0.410 0.000 0.819 218 L CB 2.448 44.359 42.059 -0.247 0.000 1.339 218 L HN 0.632 nan 8.230 nan 0.000 0.420 219 F N 0.012 119.926 119.950 -0.059 0.000 2.641 219 F HA 0.410 4.936 4.527 -0.002 0.000 0.308 219 F C 0.210 175.975 175.800 -0.058 0.000 1.105 219 F CA -0.545 57.450 58.000 -0.009 0.000 0.964 219 F CB 2.050 41.076 39.000 0.043 0.000 1.294 219 F HN 0.470 nan 8.300 nan 0.000 0.442 220 T N 0.887 115.050 114.554 -0.652 0.000 3.085 220 T HA 0.607 4.956 4.350 -0.002 0.000 0.264 220 T C 0.541 174.645 174.700 -0.994 0.000 1.019 220 T CA 0.021 61.668 62.100 -0.756 0.000 0.910 220 T CB -0.460 68.069 68.868 -0.565 0.000 1.059 220 T HN 1.816 nan 8.240 nan 0.000 0.542 221 G N 0.064 107.695 108.800 -1.949 0.000 2.650 221 G HA2 0.433 4.391 3.960 -0.002 0.000 0.686 221 G HA3 0.433 4.391 3.960 -0.002 0.000 0.686 221 G C -0.191 174.264 174.900 -0.742 0.000 1.205 221 G CA -0.545 43.589 45.100 -1.610 0.000 0.781 221 G HN 0.867 nan 8.290 nan 0.000 0.648 222 A N 0.422 123.029 122.820 -0.355 0.000 2.970 222 A HA 0.929 5.248 4.320 -0.002 0.000 0.197 222 A C 2.174 179.668 177.584 -0.151 0.000 1.411 222 A CA 0.929 52.767 52.037 -0.332 0.000 1.518 222 A CB -0.484 18.086 19.000 -0.718 0.000 1.658 222 A HN 2.358 nan 8.150 nan 0.000 0.539 223 G N -1.393 107.242 108.800 -0.274 0.000 2.650 223 G HA2 0.222 4.181 3.960 -0.002 0.000 0.214 223 G HA3 0.222 4.181 3.960 -0.002 0.000 0.214 223 G C 0.300 175.338 174.900 0.229 0.000 1.136 223 G CA 0.274 45.391 45.100 0.027 0.000 0.789 223 G HN 0.322 nan 8.290 nan 0.000 0.536 224 Y N 1.352 121.721 120.300 0.114 0.000 2.511 224 Y HA 0.226 4.775 4.550 -0.002 0.000 0.347 224 Y C 1.129 177.075 175.900 0.078 0.000 1.257 224 Y CA -0.825 57.366 58.100 0.152 0.000 1.469 224 Y CB 0.154 38.763 38.460 0.249 0.000 1.353 224 Y HN -0.192 nan 8.280 nan 0.000 0.617 225 T N 3.490 118.111 114.554 0.111 0.000 2.856 225 T HA 0.180 4.529 4.350 -0.002 0.000 0.292 225 T C 0.043 174.578 174.700 -0.275 0.000 0.980 225 T CA -0.894 61.131 62.100 -0.124 0.000 1.091 225 T CB 0.547 69.374 68.868 -0.069 0.000 0.936 225 T HN 0.362 nan 8.240 nan 0.000 0.503 226 K N 2.636 122.680 120.400 -0.594 0.000 2.368 226 K HA 0.254 4.573 4.320 -0.002 0.000 0.282 226 K C 0.668 177.201 176.600 -0.112 0.000 1.035 226 K CA -0.495 55.502 56.287 -0.483 0.000 0.973 226 K CB 0.429 32.611 32.500 -0.530 0.000 0.957 226 K HN 0.738 nan 8.250 nan 0.000 0.474 227 S N 3.060 118.778 115.700 0.031 0.000 2.681 227 S HA 0.303 4.772 4.470 -0.002 0.000 0.270 227 S C 1.216 175.821 174.600 0.008 0.000 1.209 227 S CA -0.211 58.002 58.200 0.022 0.000 0.988 227 S CB 1.490 64.723 63.200 0.055 0.000 1.006 227 S HN 0.684 nan 8.310 nan 0.000 0.558 228 A N 0.960 123.776 122.820 -0.006 0.000 1.930 228 A HA 0.218 4.537 4.320 -0.002 0.000 0.217 228 A C 2.367 179.935 177.584 -0.028 0.000 1.175 228 A CA 1.628 53.656 52.037 -0.015 0.000 0.627 228 A CB -1.679 nan 19.000 nan 0.000 0.815 228 A HN 1.331 nan 8.150 nan 0.000 0.443 229 A N -0.672 122.127 122.820 -0.035 0.000 1.933 229 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 229 A C 2.104 179.605 177.584 -0.139 0.000 1.175 229 A CA 1.651 53.642 52.037 -0.076 0.000 0.628 229 A CB -0.496 18.465 19.000 -0.066 0.000 0.814 229 A HN 0.649 nan 8.150 nan 0.000 0.444 230 Q N -0.837 118.911 119.800 -0.087 0.000 2.172 230 Q HA 0.016 4.355 4.340 -0.002 0.000 0.200 230 Q C 2.324 178.311 176.000 -0.023 0.000 0.964 230 Q CA 1.098 56.816 55.803 -0.142 0.000 0.855 230 Q CB -0.306 28.554 28.738 0.204 0.000 0.918 230 Q HN 0.679 nan 8.270 nan 0.000 0.444 231 A N 0.480 123.322 122.820 0.037 0.000 2.015 231 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 231 A C 1.980 179.574 177.584 0.017 0.000 1.163 231 A CA 1.317 53.395 52.037 0.067 0.000 0.646 231 A CB -0.285 18.737 19.000 0.036 0.000 0.806 231 A HN 0.203 nan 8.150 nan 0.000 0.448 232 Q N 0.834 120.606 119.800 -0.047 0.000 2.079 232 Q HA -0.162 4.177 4.340 -0.002 0.000 0.200 232 Q C 1.953 177.891 176.000 -0.104 0.000 0.974 232 Q CA 2.301 58.066 55.803 -0.064 0.000 0.840 232 Q CB -0.266 28.425 28.738 -0.078 0.000 0.898 232 Q HN 0.802 nan 8.270 nan 0.000 0.430 233 K N -2.295 117.962 120.400 -0.239 0.000 2.243 233 K HA -0.037 4.282 4.320 -0.002 0.000 0.201 233 K C 0.902 177.383 176.600 -0.199 0.000 1.051 233 K CA 0.818 56.896 56.287 -0.349 0.000 0.970 233 K CB 0.007 32.111 32.500 -0.660 0.000 0.755 233 K HN 0.179 nan 8.250 nan 0.000 0.465 234 W N 1.410 122.737 121.300 0.045 0.000 2.725 234 W HA 0.378 5.037 4.660 -0.002 0.000 0.336 234 W C 0.418 176.983 176.519 0.077 0.000 1.012 234 W CA 0.368 57.763 57.345 0.083 0.000 1.566 234 W CB 0.243 29.791 29.460 0.146 0.000 1.068 234 W HN 0.379 nan 8.180 nan 0.000 0.546 235 G N 0.871 109.812 108.800 0.234 0.000 2.698 235 G HA2 0.284 4.243 3.960 -0.002 0.000 0.225 235 G HA3 0.284 4.243 3.960 -0.002 0.000 0.225 235 G C 0.343 175.335 174.900 0.153 0.000 1.345 235 G CA 0.105 45.299 45.100 0.157 0.000 0.871 235 G HN 1.024 nan 8.290 nan 0.000 0.540 236 G N -2.631 106.229 108.800 0.100 0.000 2.484 236 G HA2 0.423 4.382 3.960 -0.002 0.000 0.225 236 G HA3 0.423 4.382 3.960 -0.002 0.000 0.225 236 G C -0.051 174.872 174.900 0.039 0.000 1.250 236 G CA 0.621 45.763 45.100 0.071 0.000 0.926 236 G HN 2.364 nan 8.290 nan 0.000 0.581 237 T N 1.152 115.714 114.554 0.014 0.000 2.847 237 T HA 0.749 5.098 4.350 -0.002 0.000 0.291 237 T C 0.438 175.117 174.700 -0.035 0.000 0.998 237 T CA 0.633 62.728 62.100 -0.008 0.000 0.967 237 T CB 1.384 70.243 68.868 -0.015 0.000 0.954 237 T HN 1.816 nan 8.240 nan 0.000 0.441 238 A N 1.766 124.571 122.820 -0.025 0.000 2.407 238 A HA 0.645 4.964 4.320 -0.002 0.000 0.248 238 A C 1.533 179.086 177.584 -0.052 0.000 1.082 238 A CA 0.441 52.453 52.037 -0.041 0.000 0.785 238 A CB -0.556 18.431 19.000 -0.022 0.000 1.020 238 A HN 1.764 nan 8.150 nan 0.000 0.489 239 G N 0.097 108.855 108.800 -0.071 0.000 2.176 239 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.253 239 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.253 239 G C 0.142 175.000 174.900 -0.069 0.000 0.979 239 G CA 0.506 45.570 45.100 -0.060 0.000 0.641 239 G HN 0.834 nan 8.290 nan 0.000 0.530 240 Q N 0.058 119.798 119.800 -0.100 0.000 2.301 240 Q HA 0.744 5.082 4.340 -0.002 0.000 0.267 240 Q C 0.549 176.449 176.000 -0.167 0.000 1.035 240 Q CA 0.045 55.792 55.803 -0.093 0.000 0.856 240 Q CB 1.808 30.505 28.738 -0.068 0.000 1.337 240 Q HN 0.826 nan 8.270 nan 0.000 0.450 241 A N 1.117 123.877 122.820 -0.100 0.000 2.492 241 A HA 0.119 4.438 4.320 -0.002 0.000 0.236 241 A C 0.450 177.939 177.584 -0.158 0.000 1.078 241 A CA 0.074 52.050 52.037 -0.103 0.000 0.773 241 A CB -0.050 18.964 19.000 0.024 0.000 1.023 241 A HN 0.693 nan 8.150 nan 0.000 0.504 242 F N -0.179 119.773 119.950 0.003 0.000 2.171 242 F HA -0.034 4.492 4.527 -0.002 0.000 0.300 242 F C 1.101 176.861 175.800 -0.065 0.000 1.090 242 F CA 2.043 60.014 58.000 -0.049 0.000 1.293 242 F CB 0.124 39.054 39.000 -0.117 0.000 1.013 242 F HN 0.509 nan 8.300 nan 0.000 0.486 243 D N -0.819 119.655 120.400 0.125 0.000 2.421 243 D HA 0.214 4.853 4.640 -0.002 0.000 0.254 243 D C 0.610 176.976 176.300 0.110 0.000 1.238 243 D CA -0.287 53.769 54.000 0.093 0.000 0.919 243 D CB 0.759 41.610 40.800 0.086 0.000 1.152 243 D HN -0.003 nan 8.370 nan 0.000 0.552 244 R N 1.656 122.208 120.500 0.086 0.000 2.316 244 R HA 0.075 4.414 4.340 -0.002 0.000 0.202 244 R C 0.769 177.134 176.300 0.108 0.000 1.029 244 R CA 0.501 56.651 56.100 0.084 0.000 1.018 244 R CB 0.166 30.498 30.300 0.052 0.000 0.888 244 R HN 0.348 nan 8.270 nan 0.000 0.471 245 c N -0.051 118.628 118.600 0.131 0.000 2.863 245 c HA 0.187 4.756 4.570 -0.002 0.000 0.284 245 c C -0.171 174.036 174.090 0.195 0.000 1.426 245 c CA -1.128 55.282 56.329 0.135 0.000 1.782 245 c CB -1.322 41.250 42.510 0.104 0.000 2.554 245 c HN 0.349 nan 8.230 nan 0.000 0.566 246 Y N 2.000 122.344 120.300 0.073 0.000 2.805 246 Y HA 0.027 4.576 4.550 -0.002 0.000 0.331 246 Y C 1.261 177.247 175.900 0.143 0.000 1.241 246 Y CA 0.835 58.973 58.100 0.062 0.000 1.546 246 Y CB -0.650 37.800 38.460 -0.017 0.000 1.248 246 Y HN 0.638 nan 8.280 nan 0.000 0.559 247 H N 2.316 121.211 119.070 -0.291 0.000 2.822 247 H HA -0.205 4.350 4.556 -0.002 0.000 0.295 247 H C -0.039 175.224 175.328 -0.108 0.000 1.151 247 H CA 0.454 56.323 56.048 -0.298 0.000 1.151 247 H CB -1.021 28.416 29.762 -0.540 0.000 1.343 247 H HN 0.512 nan 8.280 nan 0.000 0.382 248 S N -0.793 114.958 115.700 0.086 0.000 2.704 248 S HA 0.241 4.710 4.470 -0.002 0.000 0.305 248 S C 1.262 175.896 174.600 0.057 0.000 1.107 248 S CA -0.268 57.972 58.200 0.066 0.000 0.993 248 S CB 1.800 65.046 63.200 0.078 0.000 1.110 248 S HN 0.388 nan 8.310 nan 0.000 0.534 249 S N -0.330 115.396 115.700 0.044 0.000 2.474 249 S HA -0.117 4.352 4.470 -0.002 0.000 0.235 249 S C 1.702 176.328 174.600 0.043 0.000 0.997 249 S CA 0.965 59.188 58.200 0.038 0.000 0.949 249 S CB -1.181 62.037 63.200 0.029 0.000 0.766 249 S HN 0.855 nan 8.310 nan 0.000 0.517 250 c N 0.481 119.111 118.600 0.051 0.000 2.613 250 c HA 0.364 4.933 4.570 -0.002 0.000 0.273 250 c C 0.747 174.874 174.090 0.061 0.000 1.304 250 c CA -0.813 55.546 56.329 0.050 0.000 1.702 250 c CB -1.871 40.668 42.510 0.048 0.000 1.792 250 c HN 0.374 nan 8.230 nan 0.000 0.588 251 D N 2.659 123.103 120.400 0.074 0.000 2.551 251 D HA 0.264 4.903 4.640 -0.002 0.000 0.223 251 D C 0.656 176.997 176.300 0.069 0.000 1.144 251 D CA 0.509 54.562 54.000 0.088 0.000 1.025 251 D CB 0.174 41.046 40.800 0.121 0.000 1.085 251 D HN 0.774 nan 8.370 nan 0.000 0.506 252 S N 1.082 116.814 115.700 0.054 0.000 2.837 252 S HA 0.371 4.840 4.470 -0.002 0.000 0.314 252 S C 1.467 176.087 174.600 0.033 0.000 1.098 252 S CA -0.835 57.388 58.200 0.038 0.000 0.903 252 S CB 0.541 63.758 63.200 0.030 0.000 1.310 252 S HN 0.216 nan 8.310 nan 0.000 0.581 253 L N 1.457 122.692 121.223 0.020 0.000 2.187 253 L HA -0.073 4.266 4.340 -0.002 0.000 0.213 253 L C 2.535 179.415 176.870 0.017 0.000 1.100 253 L CA 1.460 56.309 54.840 0.015 0.000 0.765 253 L CB -0.666 41.395 42.059 0.003 0.000 0.904 253 L HN 0.904 nan 8.230 nan 0.000 0.437 254 S N -2.005 113.707 115.700 0.020 0.000 2.603 254 S HA -0.060 4.409 4.470 -0.002 0.000 0.220 254 S C 1.135 175.751 174.600 0.027 0.000 0.967 254 S CA 0.179 58.391 58.200 0.020 0.000 0.920 254 S CB -0.398 62.813 63.200 0.018 0.000 0.773 254 S HN 0.335 nan 8.310 nan 0.000 0.529 255 N N 1.348 120.069 118.700 0.034 0.000 2.575 255 N HA 0.298 5.037 4.740 -0.002 0.000 0.275 255 N C -1.138 174.395 175.510 0.039 0.000 1.202 255 N CA -0.220 52.855 53.050 0.043 0.000 0.945 255 N CB -0.100 38.423 38.487 0.060 0.000 1.247 255 N HN 0.306 nan 8.380 nan 0.000 0.510 256 I N 0.385 120.972 120.570 0.029 0.000 2.533 256 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 256 I C -0.464 175.663 176.117 0.016 0.000 1.056 256 I CA -0.756 60.557 61.300 0.022 0.000 1.057 256 I CB 1.755 39.769 38.000 0.023 0.000 1.240 256 I HN 0.146 nan 8.210 nan 0.000 0.423 257 N N 4.853 123.558 118.700 0.008 0.000 2.426 257 N HA 0.104 4.843 4.740 -0.002 0.000 0.257 257 N C 0.265 175.787 175.510 0.019 0.000 1.002 257 N CA -0.158 52.899 53.050 0.011 0.000 0.942 257 N CB 1.482 39.968 38.487 -0.002 0.000 1.112 257 N HN 0.403 nan 8.380 nan 0.000 0.499 258 D N 2.303 122.718 120.400 0.025 0.000 2.144 258 D HA -0.099 4.539 4.640 -0.002 0.000 0.199 258 D C 1.286 177.611 176.300 0.043 0.000 0.984 258 D CA 1.514 55.531 54.000 0.027 0.000 0.834 258 D CB 0.113 40.925 40.800 0.020 0.000 0.955 258 D HN 0.565 nan 8.370 nan 0.000 0.465 259 T N 0.349 114.937 114.554 0.057 0.000 2.708 259 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 259 T C 1.988 176.772 174.700 0.141 0.000 1.037 259 T CA 1.558 63.710 62.100 0.088 0.000 1.146 259 T CB -0.302 68.626 68.868 0.100 0.000 0.865 259 T HN 0.189 nan 8.240 nan 0.000 0.435 260 A N 1.132 124.032 122.820 0.133 0.000 1.898 260 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 260 A C 2.241 179.892 177.584 0.111 0.000 1.181 260 A CA 1.199 53.325 52.037 0.148 0.000 0.620 260 A CB -0.786 18.151 19.000 -0.105 0.000 0.819 260 A HN 0.403 nan 8.150 nan 0.000 0.442 261 L N 0.197 121.454 121.223 0.056 0.000 2.046 261 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 261 L C 1.956 178.856 176.870 0.051 0.000 1.077 261 L CA 2.747 57.614 54.840 0.044 0.000 0.747 261 L CB -0.572 41.504 42.059 0.028 0.000 0.896 261 L HN 0.460 nan 8.230 nan 0.000 0.432 262 D N -0.680 119.753 120.400 0.056 0.000 2.097 262 D HA -0.183 4.456 4.640 -0.002 0.000 0.197 262 D C 2.307 178.643 176.300 0.060 0.000 0.984 262 D CA 1.395 55.418 54.000 0.039 0.000 0.826 262 D CB 0.012 40.832 40.800 0.034 0.000 0.973 262 D HN 0.265 nan 8.370 nan 0.000 0.460 263 R N -0.157 120.419 120.500 0.126 0.000 2.091 263 R HA -0.063 4.276 4.340 -0.002 0.000 0.238 263 R C 2.075 178.475 176.300 0.167 0.000 1.136 263 R CA 1.348 57.552 56.100 0.173 0.000 0.959 263 R CB -0.254 30.224 30.300 0.297 0.000 0.856 263 R HN 0.261 nan 8.270 nan 0.000 0.437 264 N N -0.078 118.753 118.700 0.218 0.000 2.270 264 N HA -0.050 4.689 4.740 -0.002 0.000 0.181 264 N C 1.637 177.153 175.510 0.010 0.000 1.016 264 N CA 1.053 54.220 53.050 0.194 0.000 0.870 264 N CB 0.015 38.615 38.487 0.189 0.000 0.979 264 N HN 0.093 nan 8.380 nan 0.000 0.431 265 S N 1.113 116.792 115.700 -0.035 0.000 2.368 265 S HA -0.076 4.392 4.470 -0.002 0.000 0.224 265 S C 1.222 175.728 174.600 -0.158 0.000 1.029 265 S CA 0.933 59.062 58.200 -0.117 0.000 0.988 265 S CB -0.108 63.048 63.200 -0.073 0.000 0.838 265 S HN 0.292 nan 8.310 nan 0.000 0.462 266 D N 1.748 122.059 120.400 -0.148 0.000 2.144 266 D HA 0.042 4.681 4.640 -0.002 0.000 0.200 266 D C 2.075 178.050 176.300 -0.542 0.000 0.978 266 D CA 1.087 54.936 54.000 -0.252 0.000 0.833 266 D CB -0.406 40.318 40.800 -0.128 0.000 0.961 266 D HN 0.380 nan 8.370 nan 0.000 0.470 267 A N 1.039 123.516 122.820 -0.571 0.000 1.930 267 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 267 A C 2.312 179.856 177.584 -0.068 0.000 1.175 267 A CA 1.927 53.581 52.037 -0.638 0.000 0.627 267 A CB -0.619 18.247 19.000 -0.224 0.000 0.815 267 A HN 0.220 nan 8.150 nan 0.000 0.443 268 A N 0.043 122.846 122.820 -0.029 0.000 1.883 268 A HA 0.110 4.429 4.320 -0.002 0.000 0.217 268 A C 2.516 180.103 177.584 0.005 0.000 1.186 268 A CA 2.251 54.275 52.037 -0.021 0.000 0.624 268 A CB -1.057 17.567 19.000 -0.626 0.000 0.822 268 A HN 1.058 nan 8.150 nan 0.000 0.444 269 A N -1.111 121.666 122.820 -0.072 0.000 1.898 269 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 269 A C 2.012 179.619 177.584 0.037 0.000 1.181 269 A CA 2.074 54.129 52.037 0.030 0.000 0.620 269 A CB -0.895 18.021 19.000 -0.141 0.000 0.819 269 A HN 0.790 nan 8.150 nan 0.000 0.442 270 H N -0.007 118.927 119.070 -0.227 0.000 2.352 270 H HA 0.006 4.560 4.556 -0.002 0.000 0.299 270 H C 2.119 177.406 175.328 -0.068 0.000 1.097 270 H CA 2.029 57.952 56.048 -0.207 0.000 1.311 270 H CB -0.197 29.298 29.762 -0.445 0.000 1.377 270 H HN 0.388 nan 8.280 nan 0.000 0.504 271 A N 0.511 123.281 122.820 -0.083 0.000 1.898 271 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 271 A C 2.556 180.077 177.584 -0.106 0.000 1.181 271 A CA 1.462 53.375 52.037 -0.207 0.000 0.620 271 A CB -0.715 18.033 19.000 -0.419 0.000 0.819 271 A HN 0.515 nan 8.150 nan 0.000 0.442 272 I N -2.002 118.592 120.570 0.040 0.000 2.226 272 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 272 I C 2.599 178.761 176.117 0.076 0.000 1.100 272 I CA 1.157 62.501 61.300 0.072 0.000 1.374 272 I CB -0.290 37.812 38.000 0.170 0.000 1.057 272 I HN 0.553 nan 8.210 nan 0.000 0.413 273 W N 1.074 122.290 121.300 -0.141 0.000 2.381 273 W HA -0.164 4.495 4.660 -0.002 0.000 0.301 273 W C 2.692 179.129 176.519 -0.137 0.000 1.205 273 W CA 1.467 58.710 57.345 -0.171 0.000 1.285 273 W CB -0.507 28.745 29.460 -0.346 0.000 1.133 273 W HN 0.137 nan 8.180 nan 0.000 0.521 274 T N 1.301 115.836 114.554 -0.032 0.000 2.746 274 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 274 T C 1.824 176.492 174.700 -0.053 0.000 1.039 274 T CA 1.138 63.175 62.100 -0.106 0.000 1.142 274 T CB -0.512 68.190 68.868 -0.277 0.000 0.866 274 T HN 0.036 nan 8.240 nan 0.000 0.444 275 L N 1.443 122.624 121.223 -0.069 0.000 2.554 275 L HA 0.090 4.429 4.340 -0.002 0.000 0.226 275 L C 2.226 179.076 176.870 -0.033 0.000 1.137 275 L CA 0.545 55.350 54.840 -0.059 0.000 0.863 275 L CB -0.255 41.749 42.059 -0.093 0.000 0.985 275 L HN 0.299 nan 8.230 nan 0.000 0.451 276 S N -3.153 112.539 115.700 -0.013 0.000 2.556 276 S HA 0.192 4.661 4.470 -0.002 0.000 0.216 276 S C 0.805 175.412 174.600 0.010 0.000 0.970 276 S CA -0.535 57.654 58.200 -0.018 0.000 0.912 276 S CB 0.291 63.461 63.200 -0.050 0.000 0.790 276 S HN 0.136 nan 8.310 nan 0.000 0.504 277 S N 0.000 115.727 115.700 0.046 0.000 2.498 277 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 277 S CA 0.000 58.238 58.200 0.063 0.000 1.107 277 S CB 0.000 63.263 63.200 0.104 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517