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 3owe_1_L DATA FIRST_RESID 1 DATA SEQUENCE AQPDPKLDEL NKVSDYKSNK GTMGNVMNLY MSPPVEGRGV INSRQFLSHD DATA SEQUENCE LIFPIEYKSY NEVKTELENT ELANNYKGKK VDIFGVPYFY TcIIPKSEXX DATA SEQUENCE XXXFGGCcMY GGLTFNSSEN ERDKLITVQV TIDNRQSLGF TITTNKNMVT DATA SEQUENCE IQELDYKARH WLTKEKKLYE FDGSAFESGY IKFTEKNNTS FWFDLFPKKE DATA SEQUENCE LVPFVPYKFL NIYGDNKVVD SKSIKMEVFL NTH 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 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 Q N 0.817 120.670 119.800 0.089 0.000 2.616 2 Q HA 0.448 4.788 4.340 -0.000 0.000 0.250 2 Q C -2.677 173.476 176.000 0.255 0.000 0.991 2 Q CA -1.775 54.105 55.803 0.128 0.000 0.707 2 Q CB 1.322 30.067 28.738 0.011 0.000 1.247 2 Q HN 0.506 nan 8.270 nan 0.000 0.491 3 P HA -0.003 nan 4.420 nan 0.000 0.264 3 P C -0.824 176.556 177.300 0.133 0.000 1.193 3 P CA -0.007 63.169 63.100 0.128 0.000 0.763 3 P CB 0.491 32.234 31.700 0.071 0.000 0.810 4 D N 4.541 124.897 120.400 -0.073 0.000 2.601 4 D HA -0.025 4.615 4.640 -0.000 0.000 0.229 4 D C -1.832 174.129 176.300 -0.566 0.000 1.140 4 D CA -0.168 53.544 54.000 -0.480 0.000 0.862 4 D CB -0.418 40.140 40.800 -0.404 0.000 1.192 4 D HN 0.319 nan 8.370 nan 0.000 0.480 5 P HA 0.145 nan 4.420 nan 0.000 0.284 5 P C -0.391 176.586 177.300 -0.539 0.000 1.253 5 P CA -0.512 62.114 63.100 -0.789 0.000 0.800 5 P CB 1.160 32.038 31.700 -1.369 0.000 0.961 6 K N 1.479 121.703 120.400 -0.294 0.000 2.138 6 K HA 0.100 4.420 4.320 -0.000 0.000 0.251 6 K C 1.256 177.756 176.600 -0.166 0.000 1.015 6 K CA -0.719 55.453 56.287 -0.191 0.000 0.917 6 K CB 0.248 32.681 32.500 -0.112 0.000 1.021 6 K HN 0.241 nan 8.250 nan 0.000 0.485 7 L N 2.079 123.240 121.223 -0.103 0.000 2.187 7 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 7 L C 1.421 178.267 176.870 -0.040 0.000 1.100 7 L CA 2.003 56.807 54.840 -0.059 0.000 0.765 7 L CB -0.519 41.522 42.059 -0.029 0.000 0.904 7 L HN 0.787 nan 8.230 nan 0.000 0.437 8 D N -1.856 118.521 120.400 -0.039 0.000 2.350 8 D HA -0.119 4.521 4.640 -0.000 0.000 0.213 8 D C 1.360 177.659 176.300 -0.002 0.000 1.031 8 D CA 0.494 54.486 54.000 -0.014 0.000 0.861 8 D CB -0.390 40.404 40.800 -0.009 0.000 0.926 8 D HN 0.513 nan 8.370 nan 0.000 0.520 9 E N -0.044 120.141 120.200 -0.024 0.000 2.476 9 E HA 0.186 4.536 4.350 -0.000 0.000 0.191 9 E C 0.154 176.785 176.600 0.052 0.000 1.064 9 E CA -0.037 56.371 56.400 0.013 0.000 0.866 9 E CB 0.467 30.163 29.700 -0.005 0.000 0.952 9 E HN 0.325 nan 8.360 nan 0.000 0.492 10 L N 1.555 122.802 121.223 0.040 0.000 2.317 10 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 10 L C -0.102 176.852 176.870 0.139 0.000 1.024 10 L CA -0.800 54.103 54.840 0.105 0.000 0.810 10 L CB 1.449 43.561 42.059 0.089 0.000 1.240 10 L HN -0.019 nan 8.230 nan 0.000 0.427 11 N N 2.476 121.298 118.700 0.203 0.000 2.356 11 N HA 0.013 4.753 4.740 -0.000 0.000 0.252 11 N C -0.774 174.820 175.510 0.141 0.000 1.241 11 N CA 0.461 53.630 53.050 0.199 0.000 0.861 11 N CB 0.502 39.150 38.487 0.267 0.000 1.075 11 N HN 0.418 nan 8.380 nan 0.000 0.461 12 K N 1.547 121.995 120.400 0.080 0.000 2.235 12 K HA 0.204 4.524 4.320 -0.000 0.000 0.266 12 K C 0.618 177.188 176.600 -0.050 0.000 0.980 12 K CA -0.600 55.673 56.287 -0.023 0.000 0.849 12 K CB 1.673 34.154 32.500 -0.030 0.000 1.098 12 K HN 0.238 nan 8.250 nan 0.000 0.445 13 V N 1.709 121.477 119.914 -0.243 0.000 2.317 13 V HA -0.328 3.791 4.120 -0.000 0.000 0.251 13 V C 2.031 178.117 176.094 -0.013 0.000 1.065 13 V CA 2.551 64.728 62.300 -0.204 0.000 1.049 13 V CB -0.539 31.050 31.823 -0.390 0.000 0.651 13 V HN 0.926 nan 8.190 nan 0.000 0.450 14 S N -0.516 115.164 115.700 -0.034 0.000 2.423 14 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 14 S C 1.584 176.218 174.600 0.057 0.000 1.014 14 S CA 1.271 59.490 58.200 0.032 0.000 0.965 14 S CB -0.456 62.764 63.200 0.034 0.000 0.785 14 S HN 0.590 nan 8.310 nan 0.000 0.495 15 D N 0.581 121.017 120.400 0.060 0.000 2.178 15 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 15 D C 1.519 177.897 176.300 0.130 0.000 0.980 15 D CA 0.980 55.032 54.000 0.086 0.000 0.842 15 D CB -0.431 40.423 40.800 0.091 0.000 0.948 15 D HN 0.509 nan 8.370 nan 0.000 0.472 16 Y N 1.524 121.844 120.300 0.034 0.000 2.242 16 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 16 Y C 2.275 178.192 175.900 0.029 0.000 1.137 16 Y CA 1.445 59.575 58.100 0.050 0.000 1.181 16 Y CB 0.094 38.599 38.460 0.075 0.000 0.989 16 Y HN -0.147 nan 8.280 nan 0.000 0.527 17 K N -0.627 119.826 120.400 0.088 0.000 2.167 17 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 17 K C 2.119 178.705 176.600 -0.025 0.000 1.052 17 K CA 1.406 57.703 56.287 0.017 0.000 0.956 17 K CB -0.299 32.236 32.500 0.058 0.000 0.735 17 K HN 0.282 nan 8.250 nan 0.000 0.451 18 S N -0.212 115.487 115.700 -0.001 0.000 2.527 18 S HA -0.025 4.445 4.470 -0.000 0.000 0.222 18 S C 1.177 175.756 174.600 -0.035 0.000 0.985 18 S CA 0.452 58.648 58.200 -0.008 0.000 0.921 18 S CB -0.184 63.025 63.200 0.016 0.000 0.772 18 S HN 0.345 nan 8.310 nan 0.000 0.529 19 N N 1.508 120.163 118.700 -0.076 0.000 2.346 19 N HA 0.202 4.942 4.740 -0.000 0.000 0.225 19 N C -0.216 175.200 175.510 -0.156 0.000 1.144 19 N CA -0.077 52.914 53.050 -0.098 0.000 0.837 19 N CB -0.693 37.741 38.487 -0.089 0.000 1.069 19 N HN 0.326 nan 8.380 nan 0.000 0.487 20 K N -2.083 118.234 120.400 -0.138 0.000 3.209 20 K HA -0.146 4.174 4.320 -0.000 0.000 0.289 20 K C 0.390 176.863 176.600 -0.212 0.000 1.191 20 K CA 0.825 57.035 56.287 -0.128 0.000 0.851 20 K CB -1.725 30.731 32.500 -0.074 0.000 1.242 20 K HN 0.406 nan 8.250 nan 0.000 0.480 21 G N -0.576 107.973 108.800 -0.420 0.000 2.537 21 G HA2 0.472 4.432 3.960 -0.000 0.000 0.273 21 G HA3 0.472 4.432 3.960 -0.000 0.000 0.273 21 G C -0.498 174.253 174.900 -0.248 0.000 1.189 21 G CA -0.276 44.450 45.100 -0.624 0.000 0.881 21 G HN 0.052 nan 8.290 nan 0.000 0.535 22 T N 1.924 116.452 114.554 -0.043 0.000 2.912 22 T HA 0.131 4.481 4.350 -0.000 0.000 0.326 22 T C 1.187 175.850 174.700 -0.061 0.000 1.080 22 T CA -0.367 61.652 62.100 -0.135 0.000 1.000 22 T CB 1.270 69.960 68.868 -0.296 0.000 1.008 22 T HN 0.411 nan 8.240 nan 0.000 0.473 23 M N 2.962 122.556 119.600 -0.010 0.000 2.337 23 M HA 0.028 4.508 4.480 -0.000 0.000 0.261 23 M C 2.142 178.317 176.300 -0.208 0.000 1.067 23 M CA 1.534 56.797 55.300 -0.060 0.000 1.074 23 M CB -0.721 31.931 32.600 0.086 0.000 1.395 23 M HN 0.693 nan 8.290 nan 0.000 0.431 24 G N -0.099 108.521 108.800 -0.301 0.000 2.462 24 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 24 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 24 G C 1.434 176.210 174.900 -0.206 0.000 1.121 24 G CA 0.993 45.968 45.100 -0.209 0.000 0.758 24 G HN 0.514 nan 8.290 nan 0.000 0.559 25 N N 0.213 118.714 118.700 -0.330 0.000 2.309 25 N HA -0.080 4.660 4.740 -0.000 0.000 0.182 25 N C 2.207 177.285 175.510 -0.721 0.000 1.018 25 N CA 1.015 53.817 53.050 -0.414 0.000 0.876 25 N CB -0.025 38.171 38.487 -0.484 0.000 0.972 25 N HN 0.264 nan 8.380 nan 0.000 0.434 26 V N 1.312 120.691 119.914 -0.891 0.000 2.535 26 V HA -0.025 4.095 4.120 -0.000 0.000 0.246 26 V C 2.378 178.102 176.094 -0.618 0.000 1.045 26 V CA 0.677 62.373 62.300 -1.006 0.000 1.058 26 V CB -0.359 30.715 31.823 -1.249 0.000 0.689 26 V HN 0.223 nan 8.190 nan 0.000 0.461 27 M N 0.969 120.354 119.600 -0.359 0.000 2.106 27 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 27 M C 2.054 178.375 176.300 0.035 0.000 1.068 27 M CA 2.052 57.351 55.300 -0.003 0.000 1.100 27 M CB -0.314 32.353 32.600 0.110 0.000 1.351 27 M HN 0.381 nan 8.290 nan 0.000 0.404 28 N N 0.640 119.323 118.700 -0.027 0.000 2.244 28 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 28 N C 1.703 177.244 175.510 0.051 0.000 1.016 28 N CA 1.269 54.353 53.050 0.057 0.000 0.866 28 N CB -0.570 37.965 38.487 0.080 0.000 0.980 28 N HN 0.445 nan 8.380 nan 0.000 0.430 29 L N -0.629 120.530 121.223 -0.106 0.000 2.083 29 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 29 L C 1.441 178.176 176.870 -0.224 0.000 1.083 29 L CA 1.195 55.899 54.840 -0.227 0.000 0.752 29 L CB -0.361 41.383 42.059 -0.525 0.000 0.899 29 L HN 0.147 nan 8.230 nan 0.000 0.433 30 Y N -2.653 117.779 120.300 0.219 0.000 2.497 30 Y HA 0.111 4.661 4.550 -0.000 0.000 0.265 30 Y C 2.304 178.374 175.900 0.284 0.000 1.111 30 Y CA 0.070 58.320 58.100 0.250 0.000 1.288 30 Y CB 0.063 38.657 38.460 0.223 0.000 1.082 30 Y HN 0.034 nan 8.280 nan 0.000 0.536 31 M N -0.829 118.996 119.600 0.375 0.000 2.334 31 M HA 0.043 4.523 4.480 -0.000 0.000 0.266 31 M C 0.794 177.317 176.300 0.371 0.000 1.082 31 M CA 0.705 56.226 55.300 0.369 0.000 1.141 31 M CB -0.612 32.126 32.600 0.230 0.000 1.380 31 M HN -0.061 nan 8.290 nan 0.000 0.440 32 S N 1.091 116.983 115.700 0.319 0.000 2.600 32 S HA 0.251 4.721 4.470 -0.000 0.000 0.265 32 S C -2.189 172.616 174.600 0.342 0.000 1.325 32 S CA -0.932 57.443 58.200 0.292 0.000 1.002 32 S CB 0.241 63.613 63.200 0.286 0.000 0.921 32 S HN 0.101 nan 8.310 nan 0.000 0.554 33 P HA 0.305 nan 4.420 nan 0.000 0.274 33 P C -2.388 174.970 177.300 0.097 0.000 1.237 33 P CA -1.230 61.981 63.100 0.186 0.000 0.793 33 P CB -0.170 31.600 31.700 0.116 0.000 0.977 34 P HA 0.133 nan 4.420 nan 0.000 0.282 34 P C -0.902 176.143 177.300 -0.425 0.000 1.287 34 P CA -0.278 62.415 63.100 -0.679 0.000 0.792 34 P CB 0.592 31.410 31.700 -1.470 0.000 1.163 35 V N 0.818 120.365 119.914 -0.613 0.000 2.461 35 V HA 0.226 4.346 4.120 -0.000 0.000 0.275 35 V C 0.614 176.427 176.094 -0.468 0.000 1.047 35 V CA 0.068 62.093 62.300 -0.459 0.000 0.955 35 V CB 0.037 31.541 31.823 -0.531 0.000 0.988 35 V HN 0.497 nan 8.190 nan 0.000 0.471 36 E N 2.873 122.904 120.200 -0.281 0.000 2.336 36 E HA 0.802 5.152 4.350 -0.000 0.000 0.267 36 E C -0.230 176.296 176.600 -0.123 0.000 0.906 36 E CA -0.916 55.346 56.400 -0.230 0.000 0.781 36 E CB 2.730 32.328 29.700 -0.169 0.000 1.261 36 E HN 0.795 nan 8.360 nan 0.000 0.436 37 G N 1.230 109.968 108.800 -0.104 0.000 2.753 37 G HA2 0.387 4.347 3.960 -0.000 0.000 0.295 37 G HA3 0.387 4.347 3.960 -0.000 0.000 0.295 37 G C -1.033 173.840 174.900 -0.044 0.000 1.437 37 G CA -0.710 44.344 45.100 -0.077 0.000 1.094 37 G HN 0.178 nan 8.290 nan 0.000 0.540 38 R N 1.029 121.525 120.500 -0.006 0.000 2.295 38 R HA 0.508 4.848 4.340 -0.000 0.000 0.324 38 R C 0.741 177.058 176.300 0.029 0.000 0.968 38 R CA 0.186 56.297 56.100 0.018 0.000 0.837 38 R CB 1.552 31.869 30.300 0.029 0.000 1.133 38 R HN 1.375 nan 8.270 nan 0.000 0.450 39 G N 2.193 111.018 108.800 0.041 0.000 2.370 39 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.293 39 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.293 39 G C 0.005 174.951 174.900 0.077 0.000 0.992 39 G CA 0.554 45.693 45.100 0.065 0.000 1.247 39 G HN 0.483 nan 8.290 nan 0.000 0.505 40 V N -1.280 118.689 119.914 0.092 0.000 3.046 40 V HA 0.898 5.018 4.120 -0.000 0.000 0.316 40 V C 0.526 176.775 176.094 0.258 0.000 1.104 40 V CA -1.822 60.568 62.300 0.151 0.000 1.006 40 V CB 2.346 34.258 31.823 0.149 0.000 1.058 40 V HN 0.414 nan 8.190 nan 0.000 0.440 41 I N 1.891 122.626 120.570 0.274 0.000 2.569 41 I HA 0.419 4.589 4.170 -0.000 0.000 0.296 41 I C -0.301 175.885 176.117 0.116 0.000 1.028 41 I CA -0.662 60.780 61.300 0.238 0.000 1.082 41 I CB 2.110 40.177 38.000 0.112 0.000 1.264 41 I HN 1.025 nan 8.210 nan 0.000 0.429 42 N N 2.118 120.676 118.700 -0.237 0.000 2.518 42 N HA 0.049 4.789 4.740 -0.000 0.000 0.266 42 N C 0.659 175.969 175.510 -0.334 0.000 1.196 42 N CA -0.316 52.231 53.050 -0.839 0.000 0.947 42 N CB 1.042 38.876 38.487 -1.090 0.000 1.098 42 N HN 0.653 nan 8.380 nan 0.000 0.450 43 S N 1.095 116.628 115.700 -0.277 0.000 2.486 43 S HA 0.095 4.565 4.470 -0.000 0.000 0.220 43 S C 0.599 175.126 174.600 -0.122 0.000 1.011 43 S CA -0.244 57.874 58.200 -0.136 0.000 0.921 43 S CB -0.427 62.726 63.200 -0.078 0.000 0.785 43 S HN 0.901 nan 8.310 nan 0.000 0.517 44 R N -0.719 119.686 120.500 -0.159 0.000 2.944 44 R HA 0.479 4.819 4.340 -0.000 0.000 0.270 44 R C -1.997 174.231 176.300 -0.120 0.000 0.989 44 R CA -1.052 54.983 56.100 -0.107 0.000 0.853 44 R CB 0.377 30.637 30.300 -0.067 0.000 1.430 44 R HN 0.194 nan 8.270 nan 0.000 0.450 45 Q N -0.691 119.071 119.800 -0.064 0.000 2.501 45 Q HA 0.377 4.717 4.340 -0.000 0.000 0.288 45 Q C -1.034 174.995 176.000 0.048 0.000 1.051 45 Q CA -0.774 55.002 55.803 -0.044 0.000 0.788 45 Q CB 2.192 30.890 28.738 -0.067 0.000 1.469 45 Q HN 0.461 nan 8.270 nan 0.000 0.416 46 F N 0.710 120.567 119.950 -0.155 0.000 2.453 46 F HA 0.416 4.943 4.527 -0.000 0.000 0.239 46 F C -0.060 175.640 175.800 -0.167 0.000 1.013 46 F CA 0.223 58.135 58.000 -0.147 0.000 1.025 46 F CB -0.196 38.710 39.000 -0.158 0.000 1.214 46 F HN 0.474 nan 8.300 nan 0.000 0.681 47 L N 0.381 121.176 121.223 -0.714 0.000 2.642 47 L HA 0.269 4.609 4.340 -0.000 0.000 0.229 47 L C 1.513 178.115 176.870 -0.447 0.000 1.179 47 L CA 0.254 54.683 54.840 -0.685 0.000 0.834 47 L CB 0.445 41.992 42.059 -0.854 0.000 1.515 47 L HN 0.359 nan 8.230 nan 0.000 0.512 48 S N -1.659 113.848 115.700 -0.322 0.000 2.577 48 S HA -0.000 4.470 4.470 -0.000 0.000 0.219 48 S C 0.969 175.522 174.600 -0.079 0.000 0.962 48 S CA -0.225 57.885 58.200 -0.149 0.000 0.921 48 S CB -0.342 62.816 63.200 -0.071 0.000 0.789 48 S HN 0.787 nan 8.310 nan 0.000 0.497 49 H N 0.052 119.080 119.070 -0.071 0.000 2.674 49 H HA 0.360 4.915 4.556 -0.000 0.000 0.274 49 H C -0.673 174.638 175.328 -0.029 0.000 1.121 49 H CA -0.184 55.843 56.048 -0.035 0.000 1.132 49 H CB -0.249 29.491 29.762 -0.036 0.000 1.606 49 H HN 0.601 nan 8.280 nan 0.000 0.558 50 D N 0.806 121.071 120.400 -0.225 0.000 2.497 50 D HA 0.593 5.233 4.640 -0.000 0.000 0.243 50 D C -0.524 175.733 176.300 -0.072 0.000 1.039 50 D CA -0.856 53.070 54.000 -0.122 0.000 1.052 50 D CB 1.966 42.665 40.800 -0.169 0.000 1.344 50 D HN 0.134 nan 8.370 nan 0.000 0.553 51 L N -0.607 120.588 121.223 -0.046 0.000 2.434 51 L HA 0.522 4.862 4.340 -0.000 0.000 0.260 51 L C -0.942 175.835 176.870 -0.157 0.000 0.983 51 L CA -0.984 53.782 54.840 -0.124 0.000 0.820 51 L CB 2.235 44.239 42.059 -0.091 0.000 1.361 51 L HN 0.407 nan 8.230 nan 0.000 0.410 52 I N 1.502 121.885 120.570 -0.311 0.000 2.433 52 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 52 I C -1.175 174.715 176.117 -0.380 0.000 1.001 52 I CA -0.307 60.867 61.300 -0.210 0.000 1.119 52 I CB 1.730 39.653 38.000 -0.128 0.000 1.289 52 I HN 0.282 nan 8.210 nan 0.000 0.438 53 F N 6.316 126.233 119.950 -0.055 0.000 2.532 53 F HA 0.489 5.016 4.527 -0.000 0.000 0.321 53 F C -2.176 173.607 175.800 -0.029 0.000 1.089 53 F CA -2.568 55.410 58.000 -0.036 0.000 0.926 53 F CB 1.532 40.507 39.000 -0.042 0.000 1.168 53 F HN 0.203 nan 8.300 nan 0.000 0.459 54 P HA 0.164 nan 4.420 nan 0.000 0.267 54 P C -0.783 176.590 177.300 0.123 0.000 1.205 54 P CA 0.325 63.495 63.100 0.116 0.000 0.765 54 P CB 1.304 33.056 31.700 0.086 0.000 0.828 55 I N 1.582 122.208 120.570 0.092 0.000 2.842 55 I HA 0.213 4.383 4.170 -0.000 0.000 0.297 55 I C -0.588 175.584 176.117 0.093 0.000 1.380 55 I CA -0.901 60.446 61.300 0.077 0.000 1.018 55 I CB 2.686 40.720 38.000 0.057 0.000 1.311 55 I HN 0.326 nan 8.210 nan 0.000 0.439 56 E N 5.994 126.246 120.200 0.086 0.000 2.055 56 E HA 0.218 4.568 4.350 -0.000 0.000 0.274 56 E C -2.109 174.587 176.600 0.160 0.000 0.949 56 E CA -0.343 56.114 56.400 0.095 0.000 0.775 56 E CB 1.009 30.738 29.700 0.048 0.000 1.097 56 E HN 0.457 nan 8.360 nan 0.000 0.404 57 Y N 5.642 125.987 120.300 0.075 0.000 2.331 57 Y HA 0.185 4.735 4.550 -0.000 0.000 0.326 57 Y C 0.461 176.464 175.900 0.171 0.000 1.020 57 Y CA -0.502 57.651 58.100 0.088 0.000 1.136 57 Y CB 0.697 39.197 38.460 0.066 0.000 1.157 57 Y HN 0.645 nan 8.280 nan 0.000 0.444 58 K N 1.272 121.486 120.400 -0.310 0.000 1.754 58 K HA -0.340 3.980 4.320 -0.000 0.000 0.133 58 K C 0.845 177.411 176.600 -0.056 0.000 0.942 58 K CA 2.568 58.738 56.287 -0.194 0.000 0.309 58 K CB -1.545 30.822 32.500 -0.221 0.000 0.695 58 K HN 0.714 nan 8.250 nan 0.000 0.828 59 S N -0.013 115.644 115.700 -0.072 0.000 2.568 59 S HA 0.213 4.683 4.470 -0.000 0.000 0.232 59 S C -0.206 174.232 174.600 -0.269 0.000 0.975 59 S CA -0.554 57.533 58.200 -0.188 0.000 0.949 59 S CB 0.054 63.083 63.200 -0.285 0.000 0.829 59 S HN 0.345 nan 8.310 nan 0.000 0.479 60 Y N 2.982 123.320 120.300 0.065 0.000 2.361 60 Y HA 0.460 5.010 4.550 -0.000 0.000 0.332 60 Y C 1.474 177.415 175.900 0.068 0.000 1.101 60 Y CA -0.863 57.289 58.100 0.087 0.000 1.137 60 Y CB 1.088 39.661 38.460 0.188 0.000 1.207 60 Y HN 0.299 nan 8.280 nan 0.000 0.463 61 N N 0.443 119.246 118.700 0.173 0.000 2.197 61 N HA 0.061 4.801 4.740 -0.000 0.000 0.201 61 N C -0.783 174.784 175.510 0.095 0.000 1.148 61 N CA 0.001 53.114 53.050 0.105 0.000 0.883 61 N CB 0.890 39.406 38.487 0.049 0.000 1.012 61 N HN 0.779 nan 8.380 nan 0.000 0.507 62 E N 0.476 120.737 120.200 0.102 0.000 2.408 62 E HA 0.566 4.916 4.350 -0.000 0.000 0.275 62 E C -1.221 175.390 176.600 0.017 0.000 0.935 62 E CA -1.147 55.290 56.400 0.062 0.000 0.775 62 E CB 2.575 32.292 29.700 0.028 0.000 1.277 62 E HN -0.096 nan 8.360 nan 0.000 0.455 63 V N 0.040 119.958 119.914 0.006 0.000 2.680 63 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 63 V C -0.380 175.686 176.094 -0.046 0.000 1.052 63 V CA -1.039 61.212 62.300 -0.082 0.000 0.908 63 V CB 1.565 33.324 31.823 -0.106 0.000 1.001 63 V HN 0.676 nan 8.190 nan 0.000 0.431 64 K N 1.914 122.228 120.400 -0.142 0.000 2.263 64 K HA 0.505 4.825 4.320 -0.000 0.000 0.272 64 K C -0.630 175.885 176.600 -0.141 0.000 1.033 64 K CA -0.108 56.110 56.287 -0.115 0.000 0.884 64 K CB 1.479 33.889 32.500 -0.152 0.000 1.107 64 K HN 0.873 nan 8.250 nan 0.000 0.460 65 T N 2.902 117.429 114.554 -0.045 0.000 2.794 65 T HA 0.172 4.522 4.350 -0.000 0.000 0.280 65 T C -0.946 173.697 174.700 -0.094 0.000 0.987 65 T CA -0.580 61.470 62.100 -0.082 0.000 0.993 65 T CB 0.993 69.845 68.868 -0.027 0.000 0.939 65 T HN 0.751 nan 8.240 nan 0.000 0.449 66 E N 4.304 124.373 120.200 -0.217 0.000 2.204 66 E HA 0.585 4.934 4.350 -0.000 0.000 0.276 66 E C -1.018 175.605 176.600 0.039 0.000 0.974 66 E CA -0.709 55.594 56.400 -0.163 0.000 0.815 66 E CB 0.885 30.319 29.700 -0.443 0.000 1.119 66 E HN 0.524 nan 8.360 nan 0.000 0.393 67 L N 2.680 123.987 121.223 0.141 0.000 2.298 67 L HA 0.319 4.659 4.340 -0.000 0.000 0.268 67 L C 1.291 178.268 176.870 0.177 0.000 1.010 67 L CA -0.436 54.503 54.840 0.165 0.000 0.812 67 L CB 1.244 43.387 42.059 0.140 0.000 1.331 67 L HN 0.721 nan 8.230 nan 0.000 0.450 68 E N 0.163 120.430 120.200 0.112 0.000 2.299 68 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 68 E C -0.401 176.178 176.600 -0.036 0.000 0.998 68 E CA 0.501 56.920 56.400 0.032 0.000 0.851 68 E CB 0.355 30.065 29.700 0.016 0.000 0.795 68 E HN 0.738 nan 8.360 nan 0.000 0.492 69 N N -2.764 115.949 118.700 0.022 0.000 3.020 69 N HA 0.078 4.818 4.740 -0.000 0.000 0.248 69 N C 0.040 175.599 175.510 0.082 0.000 1.480 69 N CA -0.329 52.728 53.050 0.012 0.000 0.874 69 N CB 0.887 39.370 38.487 -0.007 0.000 1.433 69 N HN -0.303 nan 8.380 nan 0.000 0.530 70 T N -0.627 113.968 114.554 0.069 0.000 2.777 70 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 70 T C 1.180 175.918 174.700 0.063 0.000 1.040 70 T CA 1.588 63.733 62.100 0.076 0.000 1.141 70 T CB -0.379 68.520 68.868 0.051 0.000 0.868 70 T HN 0.660 nan 8.240 nan 0.000 0.444 71 E N 0.368 120.596 120.200 0.046 0.000 2.070 71 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 71 E C 2.085 178.723 176.600 0.063 0.000 1.004 71 E CA 1.046 57.470 56.400 0.040 0.000 0.805 71 E CB -0.155 29.561 29.700 0.027 0.000 0.744 71 E HN 0.176 nan 8.360 nan 0.000 0.451 72 L N 0.550 121.825 121.223 0.086 0.000 2.083 72 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 72 L C 2.230 179.230 176.870 0.216 0.000 1.083 72 L CA 2.031 56.956 54.840 0.142 0.000 0.752 72 L CB -0.920 41.221 42.059 0.137 0.000 0.899 72 L HN 0.182 nan 8.230 nan 0.000 0.433 73 A N -0.879 122.042 122.820 0.168 0.000 1.930 73 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 73 A C 2.064 179.743 177.584 0.159 0.000 1.175 73 A CA 1.564 53.705 52.037 0.173 0.000 0.627 73 A CB -0.560 18.504 19.000 0.106 0.000 0.815 73 A HN 0.522 nan 8.150 nan 0.000 0.443 74 N N 0.605 119.367 118.700 0.102 0.000 2.142 74 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 74 N C 1.597 177.144 175.510 0.061 0.000 1.023 74 N CA 1.003 54.094 53.050 0.068 0.000 0.852 74 N CB -0.619 37.892 38.487 0.039 0.000 0.998 74 N HN 0.480 nan 8.380 nan 0.000 0.424 75 N N 0.266 118.983 118.700 0.029 0.000 2.133 75 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 75 N C 0.613 176.022 175.510 -0.168 0.000 1.012 75 N CA 1.365 54.354 53.050 -0.102 0.000 0.871 75 N CB -0.078 38.288 38.487 -0.201 0.000 1.011 75 N HN 0.397 nan 8.380 nan 0.000 0.435 76 Y N -0.209 120.191 120.300 0.166 0.000 2.445 76 Y HA 0.285 4.835 4.550 -0.000 0.000 0.247 76 Y C 0.702 176.707 175.900 0.175 0.000 1.129 76 Y CA -0.403 57.822 58.100 0.208 0.000 1.251 76 Y CB 0.320 38.856 38.460 0.125 0.000 1.176 76 Y HN -0.223 nan 8.280 nan 0.000 0.522 77 K N 1.134 121.660 120.400 0.211 0.000 2.436 77 K HA 0.169 4.489 4.320 -0.000 0.000 0.282 77 K C 1.111 177.770 176.600 0.099 0.000 1.044 77 K CA 1.145 57.502 56.287 0.116 0.000 1.028 77 K CB 0.086 32.621 32.500 0.057 0.000 0.919 77 K HN 0.578 nan 8.250 nan 0.000 0.474 78 G N 3.366 112.213 108.800 0.079 0.000 2.184 78 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 78 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 78 G C -0.124 174.842 174.900 0.111 0.000 0.975 78 G CA 0.578 45.719 45.100 0.068 0.000 0.642 78 G HN 0.594 nan 8.290 nan 0.000 0.536 79 K N 0.246 120.758 120.400 0.187 0.000 2.087 79 K HA 0.526 4.846 4.320 -0.000 0.000 0.255 79 K C 0.477 177.230 176.600 0.254 0.000 0.988 79 K CA -0.665 55.749 56.287 0.211 0.000 0.915 79 K CB 0.987 33.654 32.500 0.278 0.000 1.043 79 K HN 0.074 nan 8.250 nan 0.000 0.457 80 K N 2.182 122.705 120.400 0.205 0.000 2.349 80 K HA 0.171 4.491 4.320 -0.000 0.000 0.288 80 K C -0.696 176.056 176.600 0.252 0.000 1.058 80 K CA -0.291 56.110 56.287 0.189 0.000 0.953 80 K CB 0.378 32.954 32.500 0.126 0.000 0.997 80 K HN 0.455 nan 8.250 nan 0.000 0.477 81 V N -0.053 119.990 119.914 0.214 0.000 3.160 81 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 81 V C -1.028 175.095 176.094 0.047 0.000 1.181 81 V CA -1.188 61.223 62.300 0.185 0.000 1.047 81 V CB 2.114 34.044 31.823 0.179 0.000 1.068 81 V HN 0.580 nan 8.190 nan 0.000 0.441 82 D N 1.056 121.455 120.400 -0.002 0.000 2.198 82 D HA 0.701 5.341 4.640 -0.000 0.000 0.247 82 D C -0.753 175.453 176.300 -0.156 0.000 1.010 82 D CA -0.062 53.905 54.000 -0.056 0.000 0.880 82 D CB 2.643 43.445 40.800 0.003 0.000 1.209 82 D HN 0.592 nan 8.370 nan 0.000 0.451 83 I N 1.340 121.801 120.570 -0.182 0.000 2.433 83 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 83 I C -1.059 175.001 176.117 -0.094 0.000 1.001 83 I CA -0.823 60.335 61.300 -0.236 0.000 1.119 83 I CB 1.441 39.208 38.000 -0.389 0.000 1.289 83 I HN 0.138 nan 8.210 nan 0.000 0.438 84 F N 5.169 124.982 119.950 -0.228 0.000 2.653 84 F HA 0.758 5.285 4.527 -0.000 0.000 0.327 84 F C -0.158 175.491 175.800 -0.251 0.000 1.195 84 F CA -0.256 57.616 58.000 -0.213 0.000 0.993 84 F CB 1.598 40.503 39.000 -0.158 0.000 1.259 84 F HN 0.463 nan 8.300 nan 0.000 0.478 85 G N 2.848 111.476 108.800 -0.287 0.000 2.619 85 G HA2 0.525 4.485 3.960 -0.000 0.000 0.305 85 G HA3 0.525 4.485 3.960 -0.000 0.000 0.305 85 G C -2.273 172.423 174.900 -0.339 0.000 1.330 85 G CA -0.727 44.250 45.100 -0.204 0.000 0.789 85 G HN 0.381 nan 8.290 nan 0.000 0.487 86 V N 2.745 122.553 119.914 -0.177 0.000 2.347 86 V HA 0.480 4.600 4.120 -0.000 0.000 0.280 86 V C -1.947 174.061 176.094 -0.143 0.000 1.021 86 V CA -1.235 60.978 62.300 -0.144 0.000 0.847 86 V CB 1.400 33.253 31.823 0.050 0.000 0.990 86 V HN 0.582 nan 8.190 nan 0.000 0.444 87 P HA 0.416 nan 4.420 nan 0.000 0.282 87 P C -1.495 175.551 177.300 -0.423 0.000 1.249 87 P CA -0.206 62.591 63.100 -0.505 0.000 0.806 87 P CB 1.065 32.234 31.700 -0.885 0.000 0.984 88 Y N -0.700 119.166 120.300 -0.724 0.000 2.665 88 Y HA 0.686 5.236 4.550 -0.000 0.000 0.336 88 Y C -0.163 175.125 175.900 -1.021 0.000 1.085 88 Y CA -1.018 56.685 58.100 -0.660 0.000 1.096 88 Y CB 0.425 38.782 38.460 -0.171 0.000 1.301 88 Y HN 0.198 nan 8.280 nan 0.000 0.493 89 F N -1.525 118.460 119.950 0.058 0.000 2.102 89 F HA 0.212 4.739 4.527 -0.000 0.000 0.254 89 F C 0.021 175.905 175.800 0.141 0.000 0.975 89 F CA -0.308 57.669 58.000 -0.039 0.000 1.176 89 F CB -0.456 38.551 39.000 0.011 0.000 1.358 89 F HN 0.457 nan 8.300 nan 0.000 0.728 90 Y N 4.067 124.575 120.300 0.346 0.000 2.802 90 Y HA 0.220 4.770 4.550 -0.000 0.000 0.333 90 Y C 1.213 177.307 175.900 0.323 0.000 1.244 90 Y CA 0.586 58.853 58.100 0.278 0.000 1.558 90 Y CB -0.120 38.492 38.460 0.252 0.000 1.233 90 Y HN 0.515 nan 8.280 nan 0.000 0.547 91 T N 0.577 115.108 114.554 -0.038 0.000 5.975 91 T HA -0.287 4.063 4.350 -0.000 0.000 0.273 91 T C 0.083 174.864 174.700 0.136 0.000 2.189 91 T CA 0.445 62.528 62.100 -0.029 0.000 3.660 91 T CB -2.557 66.258 68.868 -0.088 0.000 1.044 91 T HN 1.138 nan 8.240 nan 0.000 1.166 92 c N 1.969 120.597 118.600 0.048 0.000 2.499 92 c HA 0.730 5.300 4.570 -0.000 0.000 0.386 92 c C 0.606 174.609 174.090 -0.145 0.000 1.293 92 c CA -0.940 55.260 56.329 -0.214 0.000 1.884 92 c CB -1.092 41.089 42.510 -0.548 0.000 2.509 92 c HN 0.611 nan 8.230 nan 0.000 0.566 93 I N 7.246 127.718 120.570 -0.164 0.000 2.382 93 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 93 I C -0.094 175.838 176.117 -0.309 0.000 1.007 93 I CA -0.011 61.181 61.300 -0.179 0.000 1.142 93 I CB 1.089 39.026 38.000 -0.106 0.000 1.289 93 I HN 0.695 nan 8.210 nan 0.000 0.453 94 I N 9.453 129.817 120.570 -0.344 0.000 2.595 94 I HA 0.420 4.590 4.170 -0.000 0.000 0.276 94 I C -2.517 173.375 176.117 -0.375 0.000 1.109 94 I CA -1.724 59.344 61.300 -0.386 0.000 1.084 94 I CB 1.699 39.544 38.000 -0.260 0.000 1.206 94 I HN 0.277 nan 8.210 nan 0.000 0.486 95 P HA 0.195 nan 4.420 nan 0.000 0.275 95 P C -0.873 176.318 177.300 -0.182 0.000 1.227 95 P CA -0.248 62.658 63.100 -0.323 0.000 0.781 95 P CB 0.982 32.439 31.700 -0.404 0.000 0.906 96 K N 0.837 121.184 120.400 -0.088 0.000 2.440 96 K HA 0.030 4.350 4.320 -0.000 0.000 0.270 96 K C 1.647 178.221 176.600 -0.043 0.000 0.980 96 K CA 0.265 56.522 56.287 -0.050 0.000 0.953 96 K CB 0.137 32.631 32.500 -0.009 0.000 0.925 96 K HN 0.464 nan 8.250 nan 0.000 0.497 97 S N 1.817 117.498 115.700 -0.032 0.000 2.414 97 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 97 S C 0.057 174.652 174.600 -0.009 0.000 1.022 97 S CA 0.292 58.480 58.200 -0.019 0.000 0.958 97 S CB -0.182 63.006 63.200 -0.020 0.000 0.797 97 S HN 0.700 nan 8.310 nan 0.000 0.493 105 G N 0.985 109.610 108.800 -0.292 0.000 2.671 105 G HA2 0.561 4.521 3.960 -0.000 0.000 0.318 105 G HA3 0.561 4.521 3.960 -0.000 0.000 0.318 105 G C 0.021 174.786 174.900 -0.225 0.000 1.250 105 G CA -0.029 44.948 45.100 -0.205 0.000 1.028 105 G HN 0.896 nan 8.290 nan 0.000 0.501 106 G N 0.345 109.055 108.800 -0.148 0.000 3.311 106 G HA2 0.376 4.336 3.960 -0.000 0.000 0.169 106 G HA3 0.376 4.336 3.960 -0.000 0.000 0.169 106 G C 0.266 175.125 174.900 -0.068 0.000 1.852 106 G CA 0.585 45.719 45.100 0.058 0.000 1.010 106 G HN 1.258 nan 8.290 nan 0.000 0.530 107 C N -0.922 118.243 119.300 -0.225 0.000 2.507 107 C HA 0.821 5.281 4.460 -0.000 0.000 0.319 107 C C -0.039 174.587 174.990 -0.606 0.000 1.208 107 C CA -1.162 57.502 59.018 -0.590 0.000 1.619 107 C CB 0.233 27.477 27.740 -0.826 0.000 2.230 107 C HN 0.647 nan 8.230 nan 0.000 0.492 108 c N 5.582 123.646 118.600 -0.894 0.000 2.848 108 c HA 0.968 5.538 4.570 -0.000 0.000 0.317 108 c C -0.084 173.604 174.090 -0.671 0.000 1.260 108 c CA -0.326 55.508 56.329 -0.826 0.000 1.656 108 c CB 1.484 43.288 42.510 -1.177 0.000 2.174 108 c HN 1.171 nan 8.230 nan 0.000 0.479 109 M N 0.491 119.906 119.600 -0.308 0.000 3.147 109 M HA 0.614 5.094 4.480 -0.000 0.000 0.276 109 M C -2.327 173.975 176.300 0.003 0.000 1.211 109 M CA -0.654 54.653 55.300 0.011 0.000 0.820 109 M CB 1.541 34.065 32.600 -0.126 0.000 1.621 109 M HN 0.610 nan 8.290 nan 0.000 0.507 110 Y N 0.143 120.518 120.300 0.126 0.000 2.524 110 Y HA 0.704 5.254 4.550 -0.000 0.000 0.344 110 Y C 1.014 176.945 175.900 0.051 0.000 1.012 110 Y CA 0.553 58.718 58.100 0.107 0.000 1.068 110 Y CB 2.117 40.664 38.460 0.145 0.000 1.249 110 Y HN 1.151 nan 8.280 nan 0.000 0.468 111 G N 1.286 110.183 108.800 0.161 0.000 2.596 111 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.295 111 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.295 111 G C 0.985 175.830 174.900 -0.091 0.000 1.240 111 G CA 0.475 45.596 45.100 0.036 0.000 0.985 111 G HN 1.998 nan 8.290 nan 0.000 0.555 112 G N -2.152 106.577 108.800 -0.119 0.000 2.179 112 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.260 112 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.260 112 G C 0.337 175.095 174.900 -0.238 0.000 0.977 112 G CA 1.050 46.060 45.100 -0.150 0.000 0.641 112 G HN 1.456 nan 8.290 nan 0.000 0.533 113 L N 1.713 122.699 121.223 -0.395 0.000 2.295 113 L HA 0.715 5.055 4.340 -0.000 0.000 0.285 113 L C 0.664 177.268 176.870 -0.445 0.000 1.035 113 L CA -0.214 54.292 54.840 -0.558 0.000 0.806 113 L CB 1.791 43.216 42.059 -1.057 0.000 1.214 113 L HN 0.318 nan 8.230 nan 0.000 0.426 114 T N -1.655 112.754 114.554 -0.242 0.000 2.906 114 T HA 0.578 4.928 4.350 -0.000 0.000 0.295 114 T C -0.365 174.312 174.700 -0.038 0.000 1.061 114 T CA -0.764 61.257 62.100 -0.132 0.000 1.000 114 T CB 1.282 70.119 68.868 -0.052 0.000 1.103 114 T HN 0.036 nan 8.240 nan 0.000 0.486 115 F N 2.624 122.692 119.950 0.196 0.000 2.538 115 F HA 0.245 4.772 4.527 -0.000 0.000 0.371 115 F C 1.408 177.257 175.800 0.082 0.000 1.087 115 F CA -0.948 57.133 58.000 0.136 0.000 1.250 115 F CB 0.141 39.197 39.000 0.092 0.000 1.110 115 F HN 0.625 nan 8.300 nan 0.000 0.570 116 N N 1.656 120.530 118.700 0.289 0.000 2.497 116 N HA 0.016 4.756 4.740 -0.000 0.000 0.271 116 N C 0.225 175.815 175.510 0.134 0.000 1.142 116 N CA 0.419 53.568 53.050 0.164 0.000 0.965 116 N CB 1.276 39.841 38.487 0.129 0.000 1.077 116 N HN 0.716 nan 8.380 nan 0.000 0.462 117 S N 2.353 118.113 115.700 0.101 0.000 3.429 117 S HA 0.119 4.588 4.470 -0.000 0.000 0.237 117 S C 1.193 175.827 174.600 0.056 0.000 1.037 117 S CA 0.873 59.115 58.200 0.069 0.000 0.806 117 S CB -0.404 62.836 63.200 0.067 0.000 0.882 117 S HN 0.739 nan 8.310 nan 0.000 0.556 118 S N -0.002 115.731 115.700 0.055 0.000 3.600 118 S HA 0.489 4.959 4.470 -0.000 0.000 0.179 118 S C 0.765 175.400 174.600 0.059 0.000 0.816 118 S CA -0.295 57.938 58.200 0.054 0.000 0.916 118 S CB -0.036 63.191 63.200 0.044 0.000 1.164 118 S HN 0.321 nan 8.310 nan 0.000 0.709 119 E N 0.908 121.138 120.200 0.050 0.000 2.743 119 E HA 0.338 4.687 4.350 -0.000 0.000 0.222 119 E C -1.174 175.450 176.600 0.041 0.000 0.959 119 E CA -0.152 56.278 56.400 0.050 0.000 1.198 119 E CB 0.438 30.167 29.700 0.049 0.000 1.100 119 E HN 0.587 nan 8.360 nan 0.000 0.518 120 N N 1.333 120.054 118.700 0.036 0.000 3.226 120 N HA -0.090 4.650 4.740 -0.000 0.000 0.262 120 N C -0.182 175.343 175.510 0.026 0.000 1.083 120 N CA 0.350 53.419 53.050 0.032 0.000 0.671 120 N CB -0.204 38.303 38.487 0.033 0.000 1.091 120 N HN 0.113 nan 8.380 nan 0.000 0.582 121 E N -0.265 119.950 120.200 0.025 0.000 2.655 121 E HA 0.024 4.374 4.350 -0.000 0.000 0.212 121 E C -0.172 176.444 176.600 0.026 0.000 0.927 121 E CA 0.116 56.532 56.400 0.027 0.000 1.406 121 E CB 0.717 30.433 29.700 0.026 0.000 1.385 121 E HN 0.511 nan 8.360 nan 0.000 0.748 122 R N 1.699 122.212 120.500 0.023 0.000 2.349 122 R HA 0.370 4.710 4.340 -0.000 0.000 0.299 122 R C -0.397 175.915 176.300 0.020 0.000 1.027 122 R CA -0.652 55.460 56.100 0.021 0.000 0.958 122 R CB 0.673 30.984 30.300 0.018 0.000 1.047 122 R HN -0.340 nan 8.270 nan 0.000 0.468 123 D N 3.241 123.654 120.400 0.022 0.000 2.458 123 D HA 0.024 4.664 4.640 -0.000 0.000 0.243 123 D C -0.164 176.143 176.300 0.012 0.000 1.146 123 D CA 0.446 54.458 54.000 0.021 0.000 0.877 123 D CB 0.686 41.504 40.800 0.029 0.000 1.176 123 D HN 0.368 nan 8.370 nan 0.000 0.461 124 K N 2.071 122.475 120.400 0.006 0.000 2.156 124 K HA 0.525 4.845 4.320 -0.000 0.000 0.250 124 K C -0.231 176.364 176.600 -0.008 0.000 0.955 124 K CA -0.923 55.363 56.287 -0.003 0.000 0.855 124 K CB 1.535 34.032 32.500 -0.006 0.000 1.101 124 K HN 0.262 nan 8.250 nan 0.000 0.434 125 L N 2.217 123.429 121.223 -0.019 0.000 2.317 125 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 125 L C -0.565 176.271 176.870 -0.056 0.000 1.024 125 L CA -0.512 54.308 54.840 -0.032 0.000 0.810 125 L CB 1.056 43.095 42.059 -0.033 0.000 1.240 125 L HN 0.505 nan 8.230 nan 0.000 0.427 126 I N 1.716 122.236 120.570 -0.083 0.000 2.647 126 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 126 I C -0.553 175.447 176.117 -0.196 0.000 1.078 126 I CA -0.537 60.695 61.300 -0.113 0.000 1.048 126 I CB 2.443 40.392 38.000 -0.086 0.000 1.239 126 I HN 0.413 nan 8.210 nan 0.000 0.421 127 T N 4.637 119.052 114.554 -0.231 0.000 2.794 127 T HA 0.472 4.822 4.350 -0.000 0.000 0.280 127 T C -0.394 174.041 174.700 -0.443 0.000 0.987 127 T CA -0.393 61.513 62.100 -0.324 0.000 0.993 127 T CB 1.604 70.331 68.868 -0.235 0.000 0.939 127 T HN 0.197 nan 8.240 nan 0.000 0.449 128 V N 4.943 124.420 119.914 -0.728 0.000 2.370 128 V HA 0.367 4.487 4.120 -0.000 0.000 0.283 128 V C -0.151 175.536 176.094 -0.680 0.000 1.023 128 V CA -0.922 60.879 62.300 -0.831 0.000 0.857 128 V CB 1.478 32.446 31.823 -1.425 0.000 0.985 128 V HN 0.704 nan 8.190 nan 0.000 0.443 129 Q N 3.259 122.771 119.800 -0.480 0.000 2.256 129 Q HA 0.585 4.925 4.340 -0.000 0.000 0.254 129 Q C -0.688 175.061 176.000 -0.418 0.000 0.916 129 Q CA -0.300 55.271 55.803 -0.385 0.000 0.932 129 Q CB 2.280 30.818 28.738 -0.333 0.000 1.207 129 Q HN 0.563 nan 8.270 nan 0.000 0.426 130 V N 2.203 121.928 119.914 -0.315 0.000 2.540 130 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 130 V C -0.165 175.739 176.094 -0.317 0.000 1.035 130 V CA -0.567 61.539 62.300 -0.323 0.000 0.873 130 V CB 2.188 33.938 31.823 -0.123 0.000 0.992 130 V HN 0.717 nan 8.190 nan 0.000 0.428 131 T N 5.941 120.234 114.554 -0.435 0.000 2.841 131 T HA 0.713 5.063 4.350 -0.000 0.000 0.283 131 T C -0.547 174.040 174.700 -0.190 0.000 1.000 131 T CA -0.233 61.693 62.100 -0.289 0.000 0.977 131 T CB 1.253 69.901 68.868 -0.368 0.000 0.979 131 T HN 0.401 nan 8.240 nan 0.000 0.446 132 I N 2.122 122.648 120.570 -0.074 0.000 2.498 132 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 132 I C -0.519 175.620 176.117 0.036 0.000 1.032 132 I CA -0.825 60.464 61.300 -0.018 0.000 1.073 132 I CB 1.853 39.882 38.000 0.048 0.000 1.251 132 I HN 0.606 nan 8.210 nan 0.000 0.426 133 D N 5.042 125.478 120.400 0.060 0.000 2.704 133 D HA -0.235 4.405 4.640 -0.000 0.000 0.232 133 D C 0.279 176.613 176.300 0.057 0.000 1.183 133 D CA 1.094 55.133 54.000 0.067 0.000 0.647 133 D CB -0.986 39.857 40.800 0.071 0.000 1.013 133 D HN 0.875 nan 8.370 nan 0.000 0.415 134 N N -1.448 117.295 118.700 0.072 0.000 2.708 134 N HA -0.289 4.451 4.740 -0.000 0.000 0.251 134 N C -0.333 175.208 175.510 0.053 0.000 1.123 134 N CA 1.176 54.273 53.050 0.078 0.000 0.739 134 N CB -0.579 37.940 38.487 0.054 0.000 1.113 134 N HN 0.473 nan 8.380 nan 0.000 0.561 135 R N 0.635 121.155 120.500 0.034 0.000 2.451 135 R HA 0.266 4.606 4.340 -0.000 0.000 0.307 135 R C -0.398 175.894 176.300 -0.013 0.000 0.965 135 R CA -0.850 55.259 56.100 0.015 0.000 0.865 135 R CB 1.335 31.645 30.300 0.016 0.000 1.174 135 R HN 0.129 nan 8.270 nan 0.000 0.455 136 Q N 1.508 121.291 119.800 -0.027 0.000 2.431 136 Q HA -0.145 4.195 4.340 -0.000 0.000 0.349 136 Q C 0.158 176.129 176.000 -0.050 0.000 1.119 136 Q CA 1.138 56.901 55.803 -0.066 0.000 1.065 136 Q CB 0.711 29.415 28.738 -0.058 0.000 1.149 136 Q HN 0.674 nan 8.270 nan 0.000 0.403 137 S N 3.468 119.130 115.700 -0.064 0.000 2.917 137 S HA 0.329 4.799 4.470 -0.000 0.000 0.269 137 S C -0.700 173.891 174.600 -0.015 0.000 1.072 137 S CA 0.184 58.369 58.200 -0.025 0.000 0.967 137 S CB 0.139 63.334 63.200 -0.007 0.000 0.906 137 S HN 0.765 nan 8.310 nan 0.000 0.463 138 L N -0.465 120.737 121.223 -0.035 0.000 2.710 138 L HA 0.884 5.224 4.340 -0.000 0.000 0.260 138 L C -0.736 176.095 176.870 -0.064 0.000 0.993 138 L CA -0.319 54.512 54.840 -0.016 0.000 0.877 138 L CB 0.881 42.975 42.059 0.058 0.000 1.461 138 L HN 0.191 nan 8.230 nan 0.000 0.413 139 G N 0.883 109.633 108.800 -0.082 0.000 2.482 139 G HA2 0.799 4.759 3.960 -0.000 0.000 0.317 139 G HA3 0.799 4.759 3.960 -0.000 0.000 0.317 139 G C -1.487 173.308 174.900 -0.174 0.000 1.241 139 G CA -0.569 44.418 45.100 -0.187 0.000 0.967 139 G HN 0.943 nan 8.290 nan 0.000 0.482 140 F N -0.625 119.057 119.950 -0.447 0.000 2.664 140 F HA 0.868 5.395 4.527 -0.000 0.000 0.317 140 F C -0.180 175.337 175.800 -0.472 0.000 1.108 140 F CA -1.163 56.479 58.000 -0.597 0.000 0.957 140 F CB 1.591 39.793 39.000 -1.329 0.000 1.365 140 F HN 0.653 nan 8.300 nan 0.000 0.475 141 T N 0.281 114.696 114.554 -0.233 0.000 2.932 141 T HA 0.832 5.182 4.350 -0.000 0.000 0.289 141 T C -0.582 174.070 174.700 -0.080 0.000 1.039 141 T CA -0.653 61.307 62.100 -0.233 0.000 1.024 141 T CB 1.959 70.751 68.868 -0.127 0.000 1.090 141 T HN 1.065 nan 8.240 nan 0.000 0.496 142 I N -1.140 119.379 120.570 -0.086 0.000 2.934 142 I HA 0.877 5.047 4.170 -0.000 0.000 0.306 142 I C -0.605 175.522 176.117 0.017 0.000 1.110 142 I CA -1.088 60.236 61.300 0.040 0.000 1.019 142 I CB 2.665 40.709 38.000 0.073 0.000 1.227 142 I HN 0.908 nan 8.210 nan 0.000 0.434 143 T N -0.077 114.509 114.554 0.053 0.000 2.900 143 T HA 0.678 5.028 4.350 -0.000 0.000 0.295 143 T C -0.614 174.096 174.700 0.016 0.000 1.044 143 T CA -0.589 61.528 62.100 0.029 0.000 0.995 143 T CB 1.906 70.799 68.868 0.043 0.000 1.072 143 T HN 0.942 nan 8.240 nan 0.000 0.473 144 T N 0.536 115.085 114.554 -0.008 0.000 2.903 144 T HA 0.464 4.814 4.350 -0.000 0.000 0.299 144 T C 0.435 175.132 174.700 -0.005 0.000 1.093 144 T CA -0.624 61.459 62.100 -0.029 0.000 1.002 144 T CB 1.183 70.004 68.868 -0.079 0.000 1.127 144 T HN 0.850 nan 8.240 nan 0.000 0.488 145 N N 1.634 120.338 118.700 0.006 0.000 2.322 145 N HA 0.195 4.935 4.740 -0.000 0.000 0.194 145 N C -0.135 175.382 175.510 0.012 0.000 1.126 145 N CA -0.369 52.691 53.050 0.016 0.000 0.845 145 N CB 0.224 38.730 38.487 0.031 0.000 0.976 145 N HN 0.287 nan 8.380 nan 0.000 0.475 146 K N 0.383 120.781 120.400 -0.003 0.000 2.183 146 K HA 0.233 4.553 4.320 -0.000 0.000 0.274 146 K C -0.130 176.472 176.600 0.003 0.000 1.009 146 K CA -0.469 55.819 56.287 0.002 0.000 0.888 146 K CB 1.275 33.767 32.500 -0.014 0.000 1.078 146 K HN 0.133 nan 8.250 nan 0.000 0.459 147 N N 1.457 120.167 118.700 0.018 0.000 2.084 147 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 147 N C -0.057 175.465 175.510 0.020 0.000 1.030 147 N CA 0.960 54.022 53.050 0.019 0.000 0.849 147 N CB 0.099 38.602 38.487 0.028 0.000 1.012 147 N HN 0.276 nan 8.380 nan 0.000 0.423 148 M N 1.403 121.020 119.600 0.029 0.000 2.149 148 M HA 0.371 4.851 4.480 -0.000 0.000 0.342 148 M C -0.736 175.566 176.300 0.005 0.000 1.068 148 M CA -0.675 54.642 55.300 0.028 0.000 0.991 148 M CB 1.319 33.952 32.600 0.054 0.000 1.596 148 M HN -0.169 nan 8.290 nan 0.000 0.439 149 V N 3.440 123.344 119.914 -0.017 0.000 3.040 149 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 149 V C -0.288 175.768 176.094 -0.063 0.000 1.115 149 V CA -0.534 61.733 62.300 -0.056 0.000 0.998 149 V CB 2.606 34.383 31.823 -0.076 0.000 1.042 149 V HN 0.978 nan 8.190 nan 0.000 0.433 150 T N 3.349 117.846 114.554 -0.094 0.000 2.897 150 T HA 0.299 4.649 4.350 -0.000 0.000 0.294 150 T C 1.378 176.025 174.700 -0.090 0.000 1.004 150 T CA -0.530 61.521 62.100 -0.082 0.000 1.106 150 T CB 0.839 69.651 68.868 -0.093 0.000 0.949 150 T HN 0.476 nan 8.240 nan 0.000 0.520 151 I N 1.387 121.908 120.570 -0.082 0.000 2.236 151 I HA -0.257 3.913 4.170 -0.000 0.000 0.249 151 I C 2.661 178.757 176.117 -0.034 0.000 1.102 151 I CA 1.791 62.997 61.300 -0.157 0.000 1.365 151 I CB -1.244 36.672 38.000 -0.140 0.000 1.051 151 I HN 0.915 nan 8.210 nan 0.000 0.420 152 Q N 0.800 120.557 119.800 -0.071 0.000 2.096 152 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 152 Q C 2.213 178.151 176.000 -0.103 0.000 0.982 152 Q CA 2.225 57.819 55.803 -0.347 0.000 0.850 152 Q CB -0.082 28.297 28.738 -0.598 0.000 0.901 152 Q HN 0.579 nan 8.270 nan 0.000 0.422 153 E N -0.028 120.096 120.200 -0.127 0.000 2.031 153 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 153 E C 2.104 178.648 176.600 -0.093 0.000 0.994 153 E CA 1.337 57.533 56.400 -0.340 0.000 0.800 153 E CB -0.171 29.074 29.700 -0.757 0.000 0.752 153 E HN 0.468 nan 8.360 nan 0.000 0.447 154 L N 0.899 122.116 121.223 -0.011 0.000 2.042 154 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 154 L C 2.561 179.630 176.870 0.332 0.000 1.076 154 L CA 1.460 56.394 54.840 0.155 0.000 0.749 154 L CB -0.649 41.543 42.059 0.221 0.000 0.893 154 L HN 0.234 nan 8.230 nan 0.000 0.432 155 D N -0.514 120.147 120.400 0.435 0.000 2.117 155 D HA -0.263 4.377 4.640 -0.000 0.000 0.197 155 D C 2.062 178.634 176.300 0.453 0.000 0.987 155 D CA 1.311 55.653 54.000 0.569 0.000 0.829 155 D CB -0.095 41.145 40.800 0.734 0.000 0.961 155 D HN 0.352 nan 8.370 nan 0.000 0.460 156 Y N 1.566 122.084 120.300 0.363 0.000 2.114 156 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 156 Y C 2.071 178.236 175.900 0.442 0.000 1.143 156 Y CA 1.943 60.339 58.100 0.492 0.000 1.135 156 Y CB -0.054 38.712 38.460 0.509 0.000 0.980 156 Y HN -0.128 nan 8.280 nan 0.000 0.499 157 K N 0.379 121.052 120.400 0.455 0.000 2.057 157 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 157 K C 2.367 179.165 176.600 0.331 0.000 1.049 157 K CA 1.217 57.721 56.287 0.361 0.000 0.931 157 K CB -0.788 31.898 32.500 0.310 0.000 0.714 157 K HN 0.445 nan 8.250 nan 0.000 0.440 158 A N 2.367 125.374 122.820 0.312 0.000 1.877 158 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 158 A C 2.223 179.976 177.584 0.282 0.000 1.186 158 A CA 1.226 53.487 52.037 0.373 0.000 0.620 158 A CB -0.411 18.735 19.000 0.243 0.000 0.822 158 A HN 0.247 nan 8.150 nan 0.000 0.443 159 R N -1.552 119.022 120.500 0.123 0.000 2.115 159 R HA -0.147 4.193 4.340 -0.000 0.000 0.230 159 R C 2.164 178.494 176.300 0.049 0.000 1.111 159 R CA 1.518 57.600 56.100 -0.030 0.000 0.976 159 R CB -0.586 29.471 30.300 -0.406 0.000 0.870 159 R HN 0.814 nan 8.270 nan 0.000 0.445 160 H N -0.085 118.952 119.070 -0.054 0.000 2.326 160 H HA -0.184 4.372 4.556 -0.000 0.000 0.301 160 H C 1.871 177.201 175.328 0.003 0.000 1.081 160 H CA 1.875 57.877 56.048 -0.077 0.000 1.334 160 H CB -0.386 29.232 29.762 -0.240 0.000 1.385 160 H HN 0.276 nan 8.280 nan 0.000 0.504 161 W N 0.842 122.062 121.300 -0.134 0.000 2.335 161 W HA -0.206 4.454 4.660 -0.000 0.000 0.311 161 W C 1.863 178.142 176.519 -0.401 0.000 1.213 161 W CA 2.090 59.245 57.345 -0.316 0.000 1.274 161 W CB -0.345 28.874 29.460 -0.402 0.000 1.148 161 W HN 0.250 nan 8.180 nan 0.000 0.498 162 L N -0.362 120.855 121.223 -0.010 0.000 2.291 162 L HA -0.147 4.193 4.340 -0.000 0.000 0.214 162 L C 2.294 179.053 176.870 -0.185 0.000 1.120 162 L CA 1.375 56.167 54.840 -0.081 0.000 0.799 162 L CB -0.983 41.087 42.059 0.020 0.000 0.925 162 L HN -0.073 nan 8.230 nan 0.000 0.446 163 T N -0.835 113.615 114.554 -0.174 0.000 2.770 163 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 163 T C 1.961 176.533 174.700 -0.213 0.000 1.039 163 T CA 0.994 63.026 62.100 -0.114 0.000 1.142 163 T CB 0.008 68.913 68.868 0.062 0.000 0.868 163 T HN 0.186 nan 8.240 nan 0.000 0.435 164 K N 0.462 120.628 120.400 -0.390 0.000 2.057 164 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 164 K C 2.110 178.439 176.600 -0.451 0.000 1.049 164 K CA 1.129 57.160 56.287 -0.428 0.000 0.931 164 K CB 0.164 32.298 32.500 -0.610 0.000 0.714 164 K HN 0.197 nan 8.250 nan 0.000 0.440 165 E N -0.517 119.283 120.200 -0.667 0.000 2.340 165 E HA 0.017 4.367 4.350 -0.000 0.000 0.198 165 E C 1.026 177.369 176.600 -0.427 0.000 0.961 165 E CA 0.537 56.516 56.400 -0.702 0.000 0.905 165 E CB 0.627 29.474 29.700 -1.422 0.000 0.884 165 E HN 0.072 nan 8.360 nan 0.000 0.491 166 K N 0.483 120.699 120.400 -0.307 0.000 2.447 166 K HA 0.196 4.516 4.320 -0.000 0.000 0.205 166 K C -0.232 176.362 176.600 -0.010 0.000 1.059 166 K CA -0.219 56.023 56.287 -0.074 0.000 1.065 166 K CB 1.176 33.738 32.500 0.104 0.000 0.885 166 K HN -0.055 nan 8.250 nan 0.000 0.545 167 K N 0.963 121.319 120.400 -0.073 0.000 3.071 167 K HA -0.187 4.133 4.320 -0.000 0.000 0.265 167 K C 0.952 177.573 176.600 0.034 0.000 1.060 167 K CA 0.195 56.456 56.287 -0.044 0.000 0.767 167 K CB -1.379 31.058 32.500 -0.104 0.000 1.241 167 K HN 0.041 nan 8.250 nan 0.000 0.486 168 L N -0.029 121.222 121.223 0.046 0.000 2.013 168 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 168 L C 0.316 177.068 176.870 -0.196 0.000 1.073 168 L CA 1.901 56.710 54.840 -0.052 0.000 0.753 168 L CB -0.038 41.744 42.059 -0.461 0.000 0.890 168 L HN 0.269 nan 8.230 nan 0.000 0.432 169 Y N -0.505 119.908 120.300 0.188 0.000 2.391 169 Y HA 0.615 5.165 4.550 -0.000 0.000 0.341 169 Y C 0.199 176.164 175.900 0.109 0.000 0.965 169 Y CA -1.259 56.946 58.100 0.174 0.000 1.067 169 Y CB 1.273 39.801 38.460 0.113 0.000 1.199 169 Y HN 0.100 nan 8.280 nan 0.000 0.450 170 E N 1.128 121.481 120.200 0.254 0.000 2.412 170 E HA 0.265 4.615 4.350 -0.000 0.000 0.255 170 E C -0.002 176.706 176.600 0.179 0.000 0.933 170 E CA -0.886 55.624 56.400 0.183 0.000 0.823 170 E CB 1.435 31.213 29.700 0.131 0.000 1.352 170 E HN 0.528 nan 8.360 nan 0.000 0.406 171 F N 1.292 121.284 119.950 0.070 0.000 2.134 171 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 171 F C 1.231 177.073 175.800 0.069 0.000 1.097 171 F CA 1.859 59.893 58.000 0.057 0.000 1.264 171 F CB 0.346 39.368 39.000 0.038 0.000 1.001 171 F HN 0.358 nan 8.300 nan 0.000 0.479 172 D N 0.042 120.491 120.400 0.082 0.000 2.740 172 D HA 0.373 5.013 4.640 -0.000 0.000 0.301 172 D C 0.106 176.450 176.300 0.072 0.000 1.408 172 D CA 0.707 54.725 54.000 0.030 0.000 0.808 172 D CB 0.287 41.206 40.800 0.197 0.000 1.128 172 D HN 0.450 nan 8.370 nan 0.000 0.465 173 G N -0.737 108.114 108.800 0.085 0.000 2.441 173 G HA2 0.398 4.358 3.960 -0.000 0.000 0.222 173 G HA3 0.398 4.358 3.960 -0.000 0.000 0.222 173 G C -1.432 173.541 174.900 0.121 0.000 1.254 173 G CA 0.015 45.170 45.100 0.091 0.000 0.959 173 G HN 0.327 nan 8.290 nan 0.000 0.474 174 S N -1.974 113.765 115.700 0.065 0.000 2.588 174 S HA 0.661 5.131 4.470 -0.000 0.000 0.269 174 S C 0.934 175.483 174.600 -0.085 0.000 1.157 174 S CA 0.778 59.023 58.200 0.076 0.000 0.824 174 S CB 1.141 64.431 63.200 0.150 0.000 1.126 174 S HN 2.191 nan 8.310 nan 0.000 0.464 175 A N 1.358 124.024 122.820 -0.257 0.000 2.168 175 A HA 0.354 4.674 4.320 -0.000 0.000 0.215 175 A C 0.185 177.316 177.584 -0.754 0.000 1.152 175 A CA 0.776 52.466 52.037 -0.579 0.000 0.716 175 A CB -0.585 17.939 19.000 -0.794 0.000 0.794 175 A HN 0.578 nan 8.150 nan 0.000 0.465 176 F N -2.487 117.472 119.950 0.015 0.000 2.585 176 F HA 0.554 5.081 4.527 -0.000 0.000 0.350 176 F C 1.298 177.007 175.800 -0.152 0.000 1.074 176 F CA -0.410 57.582 58.000 -0.013 0.000 1.032 176 F CB 1.122 40.171 39.000 0.082 0.000 1.330 176 F HN 0.054 nan 8.300 nan 0.000 0.495 177 E N -0.025 120.178 120.200 0.005 0.000 2.421 177 E HA 0.184 4.534 4.350 -0.000 0.000 0.209 177 E C -0.471 175.941 176.600 -0.313 0.000 0.871 177 E CA 0.405 56.679 56.400 -0.210 0.000 1.064 177 E CB 0.598 30.181 29.700 -0.196 0.000 1.075 177 E HN 0.524 nan 8.360 nan 0.000 0.513 178 S N -1.770 113.873 115.700 -0.095 0.000 2.588 178 S HA 0.864 5.334 4.470 -0.000 0.000 0.269 178 S C -0.092 174.719 174.600 0.352 0.000 1.157 178 S CA -0.481 57.763 58.200 0.073 0.000 0.824 178 S CB 1.447 64.693 63.200 0.078 0.000 1.126 178 S HN 0.470 nan 8.310 nan 0.000 0.464 179 G N 0.024 109.132 108.800 0.514 0.000 2.356 179 G HA2 0.600 4.560 3.960 -0.000 0.000 0.294 179 G HA3 0.600 4.560 3.960 -0.000 0.000 0.294 179 G C -1.923 173.221 174.900 0.407 0.000 1.423 179 G CA -0.144 45.173 45.100 0.361 0.000 0.806 179 G HN 1.851 nan 8.290 nan 0.000 0.527 180 Y N -1.565 118.810 120.300 0.124 0.000 2.655 180 Y HA 0.851 5.401 4.550 -0.000 0.000 0.336 180 Y C -1.111 174.877 175.900 0.146 0.000 1.154 180 Y CA -1.853 56.350 58.100 0.172 0.000 1.055 180 Y CB 1.637 40.173 38.460 0.127 0.000 1.295 180 Y HN 0.747 nan 8.280 nan 0.000 0.465 181 I N 2.098 122.839 120.570 0.285 0.000 2.509 181 I HA 0.535 4.705 4.170 -0.000 0.000 0.293 181 I C -1.377 174.781 176.117 0.068 0.000 1.020 181 I CA -0.946 60.371 61.300 0.028 0.000 1.088 181 I CB 1.603 39.603 38.000 -0.000 0.000 1.267 181 I HN 0.813 nan 8.210 nan 0.000 0.430 182 K N 7.071 127.375 120.400 -0.161 0.000 2.376 182 K HA 0.483 4.803 4.320 -0.000 0.000 0.257 182 K C -1.976 174.340 176.600 -0.474 0.000 0.939 182 K CA -0.470 55.763 56.287 -0.091 0.000 0.809 182 K CB 1.198 33.800 32.500 0.170 0.000 1.121 182 K HN 0.450 nan 8.250 nan 0.000 0.425 183 F N 1.679 121.352 119.950 -0.462 0.000 2.443 183 F HA 0.363 4.890 4.527 -0.000 0.000 0.335 183 F C 0.103 175.594 175.800 -0.514 0.000 1.104 183 F CA -0.480 57.193 58.000 -0.545 0.000 1.013 183 F CB 2.363 40.862 39.000 -0.833 0.000 1.136 183 F HN 0.312 nan 8.300 nan 0.000 0.470 184 T N 2.537 117.016 114.554 -0.125 0.000 2.812 184 T HA 0.317 4.667 4.350 -0.000 0.000 0.282 184 T C -0.378 174.310 174.700 -0.020 0.000 0.990 184 T CA -0.900 61.153 62.100 -0.078 0.000 0.960 184 T CB 1.377 70.216 68.868 -0.049 0.000 0.948 184 T HN 0.480 nan 8.240 nan 0.000 0.438 185 E N 1.242 121.452 120.200 0.016 0.000 2.322 185 E HA 0.248 4.598 4.350 -0.000 0.000 0.257 185 E C 0.931 177.550 176.600 0.031 0.000 1.155 185 E CA -0.740 55.688 56.400 0.047 0.000 0.936 185 E CB 0.934 30.688 29.700 0.091 0.000 1.130 185 E HN 0.357 nan 8.360 nan 0.000 0.465 186 K N 1.433 121.851 120.400 0.030 0.000 2.032 186 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 186 K C 1.454 178.066 176.600 0.020 0.000 1.048 186 K CA 2.090 58.389 56.287 0.019 0.000 0.927 186 K CB -0.431 32.080 32.500 0.019 0.000 0.712 186 K HN 0.463 nan 8.250 nan 0.000 0.441 187 N N 0.166 118.884 118.700 0.029 0.000 2.585 187 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 187 N C 0.075 175.602 175.510 0.028 0.000 1.102 187 N CA 1.274 54.341 53.050 0.028 0.000 0.920 187 N CB -0.301 38.206 38.487 0.034 0.000 0.963 187 N HN 0.395 nan 8.380 nan 0.000 0.447 188 N N -1.856 116.861 118.700 0.029 0.000 2.979 188 N HA -0.173 4.567 4.740 -0.000 0.000 0.234 188 N C -1.001 174.533 175.510 0.040 0.000 0.938 188 N CA 1.231 54.297 53.050 0.026 0.000 0.961 188 N CB -2.078 36.420 38.487 0.018 0.000 1.089 188 N HN 0.698 nan 8.380 nan 0.000 0.576 189 T N -1.637 112.953 114.554 0.060 0.000 2.899 189 T HA 0.619 4.969 4.350 -0.000 0.000 0.295 189 T C 0.417 175.178 174.700 0.103 0.000 1.033 189 T CA 0.277 62.432 62.100 0.091 0.000 1.084 189 T CB 1.678 70.615 68.868 0.115 0.000 0.979 189 T HN 0.664 nan 8.240 nan 0.000 0.532 190 S N 1.510 117.287 115.700 0.127 0.000 2.579 190 S HA 0.871 5.341 4.470 -0.000 0.000 0.272 190 S C -1.066 173.643 174.600 0.183 0.000 1.141 190 S CA -1.061 57.167 58.200 0.046 0.000 0.843 190 S CB 1.401 64.620 63.200 0.031 0.000 1.122 190 S HN 1.251 nan 8.310 nan 0.000 0.468 191 F N -1.917 118.091 119.950 0.096 0.000 2.877 191 F HA 0.924 5.451 4.527 -0.000 0.000 0.319 191 F C -1.685 174.161 175.800 0.076 0.000 1.174 191 F CA -1.238 56.768 58.000 0.009 0.000 0.903 191 F CB 0.711 39.622 39.000 -0.147 0.000 1.357 191 F HN 0.954 nan 8.300 nan 0.000 0.472 192 W N -0.295 121.061 121.300 0.093 0.000 3.146 192 W HA 0.742 5.402 4.660 -0.000 0.000 0.319 192 W C -2.948 173.575 176.519 0.007 0.000 1.258 192 W CA -1.816 55.516 57.345 -0.023 0.000 1.189 192 W CB 0.966 30.478 29.460 0.086 0.000 1.412 192 W HN 0.661 nan 8.180 nan 0.000 0.567 193 F N 1.566 121.860 119.950 0.573 0.000 2.565 193 F HA 0.180 4.707 4.527 -0.000 0.000 0.313 193 F C 0.409 176.528 175.800 0.532 0.000 1.091 193 F CA -1.010 57.169 58.000 0.299 0.000 0.915 193 F CB 1.944 41.068 39.000 0.207 0.000 1.208 193 F HN 0.127 nan 8.300 nan 0.000 0.453 194 D N 2.912 123.695 120.400 0.639 0.000 2.383 194 D HA 0.117 4.757 4.640 -0.000 0.000 0.252 194 D C 0.607 177.086 176.300 0.299 0.000 1.166 194 D CA 0.317 54.637 54.000 0.533 0.000 0.879 194 D CB 1.304 42.375 40.800 0.452 0.000 1.164 194 D HN 0.553 nan 8.370 nan 0.000 0.462 195 L N 3.104 124.466 121.223 0.231 0.000 2.492 195 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 195 L C 0.373 177.142 176.870 -0.168 0.000 1.132 195 L CA 0.309 55.133 54.840 -0.027 0.000 0.850 195 L CB -0.015 41.873 42.059 -0.285 0.000 0.966 195 L HN 0.292 nan 8.230 nan 0.000 0.454 196 F N -0.091 120.075 119.950 0.360 0.000 2.492 196 F HA 0.449 4.976 4.527 -0.000 0.000 0.327 196 F C -2.048 173.918 175.800 0.277 0.000 1.079 196 F CA -2.643 55.547 58.000 0.318 0.000 0.967 196 F CB 1.129 40.260 39.000 0.218 0.000 1.169 196 F HN -0.283 nan 8.300 nan 0.000 0.472 197 P HA 0.162 nan 4.420 nan 0.000 0.279 197 P C -1.173 176.269 177.300 0.236 0.000 1.252 197 P CA -0.673 62.625 63.100 0.331 0.000 0.811 197 P CB 0.897 32.630 31.700 0.055 0.000 1.035 198 K N 1.282 121.835 120.400 0.254 0.000 2.469 198 K HA -0.055 4.265 4.320 -0.000 0.000 0.274 198 K C 1.766 178.571 176.600 0.342 0.000 0.983 198 K CA 0.146 56.575 56.287 0.237 0.000 0.974 198 K CB 0.419 33.015 32.500 0.160 0.000 0.913 198 K HN 0.458 nan 8.250 nan 0.000 0.493 199 K N 1.410 121.982 120.400 0.286 0.000 2.209 199 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 199 K C 0.663 177.379 176.600 0.194 0.000 1.048 199 K CA 1.510 57.971 56.287 0.290 0.000 0.940 199 K CB 0.048 32.649 32.500 0.170 0.000 0.729 199 K HN 0.426 nan 8.250 nan 0.000 0.451 200 E N 0.952 121.246 120.200 0.157 0.000 2.418 200 E HA -0.040 4.310 4.350 -0.000 0.000 0.197 200 E C 0.352 177.026 176.600 0.123 0.000 1.026 200 E CA 0.262 56.724 56.400 0.103 0.000 0.862 200 E CB 0.035 29.780 29.700 0.074 0.000 0.799 200 E HN 0.141 nan 8.360 nan 0.000 0.518 201 L N 1.248 122.610 121.223 0.233 0.000 2.583 201 L HA 0.155 4.495 4.340 -0.000 0.000 0.239 201 L C -1.106 175.947 176.870 0.306 0.000 1.347 201 L CA -0.167 54.818 54.840 0.241 0.000 1.246 201 L CB 0.034 42.261 42.059 0.280 0.000 1.496 201 L HN -0.232 nan 8.230 nan 0.000 0.413 202 V N 2.449 122.447 119.914 0.139 0.000 2.524 202 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 202 V C -1.750 174.385 176.094 0.068 0.000 1.035 202 V CA -1.226 61.117 62.300 0.072 0.000 0.867 202 V CB 1.486 33.247 31.823 -0.103 0.000 1.004 202 V HN 0.398 nan 8.190 nan 0.000 0.426 203 P HA 0.167 nan 4.420 nan 0.000 0.271 203 P C -0.681 176.783 177.300 0.273 0.000 1.244 203 P CA -0.313 62.896 63.100 0.183 0.000 0.793 203 P CB 0.601 32.425 31.700 0.207 0.000 0.984 204 F N 1.323 121.394 119.950 0.202 0.000 2.405 204 F HA 0.210 4.737 4.527 -0.000 0.000 0.358 204 F C -0.196 175.703 175.800 0.166 0.000 1.151 204 F CA -0.672 57.437 58.000 0.182 0.000 1.161 204 F CB 0.067 39.155 39.000 0.147 0.000 1.245 204 F HN -0.082 nan 8.300 nan 0.000 0.545 205 V N 10.408 130.029 119.914 -0.489 0.000 2.370 205 V HA 0.091 4.211 4.120 -0.000 0.000 0.257 205 V C -1.432 174.057 176.094 -1.009 0.000 1.064 205 V CA -1.012 60.899 62.300 -0.648 0.000 0.975 205 V CB 0.611 32.075 31.823 -0.598 0.000 1.067 205 V HN 0.655 nan 8.190 nan 0.000 0.485 206 P HA -0.188 nan 4.420 nan 0.000 0.218 206 P C 1.444 178.278 177.300 -0.776 0.000 1.148 206 P CA 1.428 64.053 63.100 -0.791 0.000 0.822 206 P CB -0.007 31.497 31.700 -0.327 0.000 0.784 207 Y N -0.244 119.599 120.300 -0.761 0.000 2.439 207 Y HA 0.069 4.619 4.550 -0.000 0.000 0.292 207 Y C 1.550 177.230 175.900 -0.366 0.000 1.130 207 Y CA 0.883 58.643 58.100 -0.567 0.000 1.254 207 Y CB -1.265 37.079 38.460 -0.194 0.000 1.000 207 Y HN -0.171 nan 8.280 nan 0.000 0.554 208 K N -0.554 119.328 120.400 -0.864 0.000 2.486 208 K HA 0.006 4.326 4.320 -0.000 0.000 0.194 208 K C 1.099 177.473 176.600 -0.376 0.000 1.033 208 K CA 0.885 56.823 56.287 -0.582 0.000 1.004 208 K CB -0.160 31.986 32.500 -0.591 0.000 0.798 208 K HN 0.476 nan 8.250 nan 0.000 0.495 209 F N -0.262 119.370 119.950 -0.530 0.000 2.553 209 F HA 0.152 4.679 4.527 -0.000 0.000 0.282 209 F C 1.284 176.834 175.800 -0.417 0.000 1.089 209 F CA 0.125 57.905 58.000 -0.367 0.000 1.411 209 F CB 0.433 39.306 39.000 -0.211 0.000 1.125 209 F HN -0.193 nan 8.300 nan 0.000 0.610 210 L N 1.211 122.310 121.223 -0.208 0.000 2.492 210 L HA -0.074 4.266 4.340 -0.000 0.000 0.223 210 L C 1.654 178.064 176.870 -0.768 0.000 1.132 210 L CA 0.572 55.222 54.840 -0.316 0.000 0.850 210 L CB -0.712 41.351 42.059 0.005 0.000 0.966 210 L HN 0.274 nan 8.230 nan 0.000 0.454 211 N N 1.548 119.621 118.700 -1.045 0.000 2.453 211 N HA -0.230 4.510 4.740 -0.000 0.000 0.183 211 N C 1.704 176.757 175.510 -0.763 0.000 1.041 211 N CA 1.282 53.504 53.050 -1.380 0.000 0.900 211 N CB -0.803 37.155 38.487 -0.881 0.000 0.961 211 N HN 0.589 nan 8.380 nan 0.000 0.443 212 I N -3.152 116.959 120.570 -0.766 0.000 2.479 212 I HA -0.254 3.916 4.170 -0.000 0.000 0.258 212 I C 0.672 176.469 176.117 -0.533 0.000 1.165 212 I CA 1.398 62.256 61.300 -0.736 0.000 1.422 212 I CB -0.569 36.732 38.000 -1.166 0.000 1.087 212 I HN -0.110 nan 8.210 nan 0.000 0.441 213 Y N 1.962 122.092 120.300 -0.283 0.000 2.457 213 Y HA 0.373 4.923 4.550 -0.000 0.000 0.263 213 Y C 2.471 178.368 175.900 -0.004 0.000 1.164 213 Y CA -0.090 57.952 58.100 -0.096 0.000 1.274 213 Y CB -0.446 38.007 38.460 -0.011 0.000 1.097 213 Y HN 0.163 nan 8.280 nan 0.000 0.523 214 G N 0.314 109.172 108.800 0.096 0.000 2.471 214 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 214 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 214 G C 1.212 176.179 174.900 0.112 0.000 1.125 214 G CA 1.005 46.232 45.100 0.213 0.000 0.775 214 G HN 0.449 nan 8.290 nan 0.000 0.548 215 D N 0.166 120.590 120.400 0.040 0.000 2.350 215 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 215 D C 1.187 177.508 176.300 0.035 0.000 0.968 215 D CA 0.252 54.260 54.000 0.014 0.000 0.894 215 D CB -0.718 40.053 40.800 -0.048 0.000 0.909 215 D HN 0.227 nan 8.370 nan 0.000 0.520 216 N N 0.175 118.907 118.700 0.053 0.000 2.727 216 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 216 N C -0.657 174.860 175.510 0.012 0.000 1.048 216 N CA 0.558 53.618 53.050 0.017 0.000 0.714 216 N CB -0.846 37.632 38.487 -0.016 0.000 0.959 216 N HN 0.307 nan 8.380 nan 0.000 0.544 217 K N 0.409 120.811 120.400 0.003 0.000 2.447 217 K HA 0.274 4.594 4.320 -0.000 0.000 0.281 217 K C -0.567 176.028 176.600 -0.009 0.000 1.031 217 K CA 0.010 56.284 56.287 -0.022 0.000 1.019 217 K CB 0.772 33.219 32.500 -0.088 0.000 0.918 217 K HN 0.076 nan 8.250 nan 0.000 0.476 218 V N 5.650 125.567 119.914 0.004 0.000 2.680 218 V HA 0.631 4.751 4.120 -0.000 0.000 0.309 218 V C -0.620 175.487 176.094 0.022 0.000 1.052 218 V CA -0.618 61.686 62.300 0.006 0.000 0.908 218 V CB 1.710 33.542 31.823 0.015 0.000 1.001 218 V HN 0.709 nan 8.190 nan 0.000 0.431 219 V N 0.376 120.300 119.914 0.017 0.000 3.181 219 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 219 V C -1.020 175.089 176.094 0.025 0.000 1.214 219 V CA -1.014 61.306 62.300 0.033 0.000 1.053 219 V CB 2.170 34.022 31.823 0.047 0.000 1.069 219 V HN 0.783 nan 8.190 nan 0.000 0.441 220 D N 1.365 121.783 120.400 0.030 0.000 2.336 220 D HA 0.332 4.972 4.640 -0.000 0.000 0.249 220 D C 1.385 177.695 176.300 0.017 0.000 1.213 220 D CA 0.589 54.603 54.000 0.023 0.000 0.870 220 D CB 1.646 42.461 40.800 0.025 0.000 1.076 220 D HN 0.875 nan 8.370 nan 0.000 0.483 221 S N 3.479 119.184 115.700 0.008 0.000 2.469 221 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 221 S C 1.510 176.108 174.600 -0.003 0.000 0.998 221 S CA 0.647 58.848 58.200 0.001 0.000 0.957 221 S CB -0.155 63.040 63.200 -0.009 0.000 0.764 221 S HN 0.520 nan 8.310 nan 0.000 0.514 222 K N 1.044 121.445 120.400 0.001 0.000 2.418 222 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 222 K C 1.532 178.129 176.600 -0.006 0.000 1.035 222 K CA 0.932 57.217 56.287 -0.004 0.000 1.003 222 K CB 0.104 32.604 32.500 0.001 0.000 0.793 222 K HN 0.638 nan 8.250 nan 0.000 0.494 223 S N -0.875 114.824 115.700 -0.001 0.000 2.744 223 S HA 0.135 4.605 4.470 -0.000 0.000 0.265 223 S C 0.280 174.880 174.600 -0.000 0.000 1.065 223 S CA -0.630 57.568 58.200 -0.003 0.000 1.191 223 S CB -0.049 63.154 63.200 0.004 0.000 1.150 223 S HN 0.061 nan 8.310 nan 0.000 0.646 224 I N 3.316 123.893 120.570 0.011 0.000 2.815 224 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 224 I C 0.075 176.188 176.117 -0.007 0.000 1.209 224 I CA 0.433 61.750 61.300 0.028 0.000 1.431 224 I CB 0.605 38.650 38.000 0.075 0.000 1.351 224 I HN 0.225 nan 8.210 nan 0.000 0.585 225 K N 7.770 128.157 120.400 -0.021 0.000 2.182 225 K HA 0.606 4.926 4.320 -0.000 0.000 0.262 225 K C -1.341 175.168 176.600 -0.151 0.000 0.957 225 K CA -0.652 55.584 56.287 -0.084 0.000 0.842 225 K CB 0.979 33.431 32.500 -0.081 0.000 1.099 225 K HN 0.651 nan 8.250 nan 0.000 0.438 226 M N 3.167 122.616 119.600 -0.251 0.000 2.326 226 M HA 0.319 4.799 4.480 -0.000 0.000 0.306 226 M C -1.282 174.759 176.300 -0.431 0.000 1.054 226 M CA -0.497 54.539 55.300 -0.439 0.000 0.922 226 M CB 2.359 34.702 32.600 -0.427 0.000 1.632 226 M HN 0.536 nan 8.290 nan 0.000 0.436 227 E N 1.640 121.563 120.200 -0.461 0.000 2.340 227 E HA 0.696 5.046 4.350 -0.000 0.000 0.273 227 E C -1.500 174.768 176.600 -0.553 0.000 0.891 227 E CA -0.957 55.154 56.400 -0.482 0.000 0.757 227 E CB 3.454 32.940 29.700 -0.356 0.000 1.231 227 E HN 0.301 nan 8.360 nan 0.000 0.439 228 V N 2.614 122.107 119.914 -0.701 0.000 2.604 228 V HA 0.480 4.600 4.120 -0.000 0.000 0.305 228 V C -1.299 174.231 176.094 -0.940 0.000 1.043 228 V CA -0.690 61.240 62.300 -0.617 0.000 0.888 228 V CB 0.960 32.560 31.823 -0.372 0.000 0.995 228 V HN 0.516 nan 8.190 nan 0.000 0.429 229 F N 5.147 124.705 119.950 -0.654 0.000 2.493 229 F HA 0.738 5.265 4.527 -0.000 0.000 0.329 229 F C -0.166 175.385 175.800 -0.415 0.000 1.126 229 F CA -0.567 57.076 58.000 -0.595 0.000 0.937 229 F CB 1.573 40.050 39.000 -0.872 0.000 1.146 229 F HN 0.129 nan 8.300 nan 0.000 0.442 230 L N 3.551 124.674 121.223 -0.165 0.000 2.388 230 L HA 0.561 4.901 4.340 -0.000 0.000 0.264 230 L C -0.975 175.889 176.870 -0.009 0.000 0.998 230 L CA -0.932 53.803 54.840 -0.174 0.000 0.817 230 L CB 2.331 44.024 42.059 -0.611 0.000 1.338 230 L HN 0.523 nan 8.230 nan 0.000 0.414 231 N N 0.521 119.276 118.700 0.091 0.000 2.314 231 N HA 0.423 5.163 4.740 -0.000 0.000 0.294 231 N C -0.621 175.016 175.510 0.211 0.000 1.029 231 N CA -0.456 52.672 53.050 0.130 0.000 0.845 231 N CB 2.341 40.882 38.487 0.090 0.000 1.321 231 N HN 0.614 nan 8.380 nan 0.000 0.481 232 T N -1.918 112.764 114.554 0.214 0.000 2.874 232 T HA 0.221 4.571 4.350 -0.000 0.000 0.281 232 T C 0.578 175.352 174.700 0.124 0.000 0.994 232 T CA -0.355 61.856 62.100 0.184 0.000 1.015 232 T CB 1.063 70.019 68.868 0.147 0.000 1.028 232 T HN 0.482 nan 8.240 nan 0.000 0.523 233 H N 0.000 119.084 119.070 0.023 0.000 2.539 233 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 233 H CA 0.000 56.052 56.048 0.007 0.000 1.023 233 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496