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 2il3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSNLVLYTLH LSPPCRAVEL TAKALGLELE QKTINLLTGD HLKPEFVKLN DATA SEQUENCE PQHTIPVLDD NGTIITESHA IMIYLVTKYG KDDSLYPKDP VKQARVNSAL DATA SEQUENCE HFESGVLFAR MRFIFERILF FGKSDIPEDR VEYVQKSYEL LEDTLVDDFV DATA SEQUENCE AGPTMTIADF SCISTISSIM GVVPLEQSKH PRIYAWIDRL KQLPYYEEAN DATA SEQUENCE GGGGTDLGKF VLAKKEEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 S N 0.691 116.405 115.700 0.022 0.000 2.593 2 S HA 0.301 4.772 4.470 0.001 0.000 0.269 2 S C -0.285 174.313 174.600 -0.004 0.000 1.334 2 S CA -0.357 57.849 58.200 0.010 0.000 1.015 2 S CB 0.204 63.415 63.200 0.017 0.000 0.912 2 S HN 0.514 nan 8.310 nan 0.000 0.541 3 N N 1.268 119.955 118.700 -0.022 0.000 2.354 3 N HA 0.168 4.909 4.740 0.001 0.000 0.246 3 N C -0.636 174.850 175.510 -0.040 0.000 1.285 3 N CA -0.230 52.792 53.050 -0.046 0.000 0.925 3 N CB 0.267 38.721 38.487 -0.055 0.000 1.174 3 N HN 0.498 nan 8.380 nan 0.000 0.478 4 L N 1.641 122.824 121.223 -0.066 0.000 2.360 4 L HA 0.204 4.545 4.340 0.001 0.000 0.276 4 L C -0.347 176.498 176.870 -0.042 0.000 1.121 4 L CA -0.464 54.353 54.840 -0.038 0.000 0.845 4 L CB 0.914 42.935 42.059 -0.063 0.000 1.143 4 L HN 0.180 nan 8.230 nan 0.000 0.452 5 V N 5.202 125.103 119.914 -0.022 0.000 2.370 5 V HA 0.349 4.470 4.120 0.001 0.000 0.283 5 V C -0.207 175.863 176.094 -0.041 0.000 1.023 5 V CA -0.512 61.742 62.300 -0.076 0.000 0.857 5 V CB 1.795 33.548 31.823 -0.117 0.000 0.985 5 V HN 0.410 nan 8.190 nan 0.000 0.443 6 L N 5.931 127.106 121.223 -0.080 0.000 2.313 6 L HA 0.580 4.921 4.340 0.001 0.000 0.283 6 L C -0.945 175.894 176.870 -0.052 0.000 1.013 6 L CA -0.180 54.664 54.840 0.006 0.000 0.816 6 L CB 1.252 43.316 42.059 0.007 0.000 1.236 6 L HN 0.526 nan 8.230 nan 0.000 0.419 7 Y N 3.690 124.037 120.300 0.078 0.000 2.365 7 Y HA 0.612 5.164 4.550 0.003 0.000 0.340 7 Y C 0.772 176.717 175.900 0.075 0.000 1.016 7 Y CA -0.013 58.155 58.100 0.114 0.000 1.196 7 Y CB 1.374 40.019 38.460 0.308 0.000 1.167 7 Y HN 0.637 nan 8.280 nan 0.000 0.509 8 T N 3.216 117.844 114.554 0.123 0.000 2.711 8 T HA 0.718 5.068 4.350 0.001 0.000 0.302 8 T C -2.318 172.397 174.700 0.024 0.000 1.373 8 T CA -0.649 61.488 62.100 0.062 0.000 1.000 8 T CB 1.057 69.945 68.868 0.032 0.000 1.483 8 T HN 0.442 nan 8.240 nan 0.000 0.499 9 L N 1.452 122.689 121.223 0.023 0.000 2.751 9 L HA 0.456 4.797 4.340 0.001 0.000 0.261 9 L C 0.362 177.256 176.870 0.040 0.000 0.927 9 L CA -0.331 54.520 54.840 0.019 0.000 0.968 9 L CB 1.716 43.775 42.059 0.000 0.000 1.432 9 L HN 0.902 nan 8.230 nan 0.000 0.439 10 H N 3.041 122.076 119.070 -0.057 0.000 2.353 10 H HA -0.040 4.517 4.556 0.001 0.000 0.300 10 H C 1.513 176.810 175.328 -0.052 0.000 1.090 10 H CA 2.471 58.482 56.048 -0.062 0.000 1.327 10 H CB 0.405 30.123 29.762 -0.073 0.000 1.383 10 H HN 0.591 nan 8.280 nan 0.000 0.508 11 L N 0.231 121.412 121.223 -0.070 0.000 2.089 11 L HA -0.159 4.182 4.340 0.001 0.000 0.213 11 L C 1.142 177.987 176.870 -0.043 0.000 1.079 11 L CA 1.577 56.358 54.840 -0.098 0.000 0.758 11 L CB -1.078 40.916 42.059 -0.108 0.000 0.891 11 L HN 0.184 nan 8.230 nan 0.000 0.433 12 S N -0.313 115.379 115.700 -0.014 0.000 2.509 12 S HA 0.059 4.530 4.470 0.001 0.000 0.287 12 S C -1.312 173.288 174.600 0.001 0.000 1.248 12 S CA -1.167 57.056 58.200 0.038 0.000 1.089 12 S CB 0.606 63.826 63.200 0.033 0.000 0.900 12 S HN 0.017 nan 8.310 nan 0.000 0.496 13 P HA -0.080 nan 4.420 nan 0.000 0.215 13 P C -1.466 175.781 177.300 -0.088 0.000 1.157 13 P CA 1.148 64.264 63.100 0.027 0.000 0.868 13 P CB -0.814 30.984 31.700 0.164 0.000 0.788 14 P HA -0.087 nan 4.420 nan 0.000 0.220 14 P C 1.092 178.287 177.300 -0.176 0.000 1.148 14 P CA 1.093 64.020 63.100 -0.288 0.000 0.803 14 P CB -0.576 30.852 31.700 -0.453 0.000 0.782 15 C N 0.073 119.309 119.300 -0.107 0.000 2.432 15 C HA -0.038 4.423 4.460 0.001 0.000 0.277 15 C C 2.902 177.846 174.990 -0.076 0.000 1.249 15 C CA 0.781 59.760 59.018 -0.065 0.000 1.725 15 C CB -1.657 26.067 27.740 -0.027 0.000 2.028 15 C HN 0.259 nan 8.230 nan 0.000 0.477 16 R N 0.565 121.002 120.500 -0.104 0.000 2.148 16 R HA -0.039 4.302 4.340 0.001 0.000 0.227 16 R C 2.295 178.521 176.300 -0.123 0.000 1.103 16 R CA 1.185 57.210 56.100 -0.125 0.000 0.983 16 R CB -0.302 29.879 30.300 -0.198 0.000 0.874 16 R HN 0.572 nan 8.270 nan 0.000 0.451 17 A N 0.474 123.232 122.820 -0.103 0.000 1.898 17 A HA -0.101 4.220 4.320 0.001 0.000 0.216 17 A C 2.238 179.781 177.584 -0.068 0.000 1.181 17 A CA 1.236 53.238 52.037 -0.059 0.000 0.620 17 A CB -0.376 18.563 19.000 -0.101 0.000 0.819 17 A HN 0.107 nan 8.150 nan 0.000 0.442 18 V N 0.070 119.931 119.914 -0.089 0.000 2.358 18 V HA -0.252 3.869 4.120 0.001 0.000 0.246 18 V C 2.355 178.389 176.094 -0.100 0.000 1.047 18 V CA 2.155 64.414 62.300 -0.068 0.000 1.035 18 V CB -0.910 30.882 31.823 -0.052 0.000 0.658 18 V HN 0.613 nan 8.190 nan 0.000 0.452 19 E N 0.096 120.229 120.200 -0.111 0.000 2.085 19 E HA -0.222 4.129 4.350 0.001 0.000 0.194 19 E C 2.219 178.671 176.600 -0.246 0.000 0.994 19 E CA 1.382 57.702 56.400 -0.134 0.000 0.801 19 E CB -0.217 29.444 29.700 -0.065 0.000 0.743 19 E HN 0.513 nan 8.360 nan 0.000 0.453 20 L N 0.425 121.436 121.223 -0.355 0.000 2.093 20 L HA -0.162 4.179 4.340 0.001 0.000 0.208 20 L C 2.545 178.917 176.870 -0.829 0.000 1.085 20 L CA 1.125 55.564 54.840 -0.668 0.000 0.755 20 L CB -0.470 40.958 42.059 -1.052 0.000 0.904 20 L HN 0.161 nan 8.230 nan 0.000 0.435 21 T N -0.070 114.196 114.554 -0.480 0.000 2.643 21 T HA -0.196 4.155 4.350 0.001 0.000 0.264 21 T C 2.059 176.702 174.700 -0.095 0.000 1.045 21 T CA 1.343 63.410 62.100 -0.054 0.000 1.155 21 T CB -0.399 68.546 68.868 0.128 0.000 0.863 21 T HN 0.430 nan 8.240 nan 0.000 0.420 22 A N 2.408 125.149 122.820 -0.133 0.000 1.869 22 A HA -0.256 4.065 4.320 0.001 0.000 0.218 22 A C 2.288 179.725 177.584 -0.244 0.000 1.203 22 A CA 1.889 53.836 52.037 -0.150 0.000 0.638 22 A CB -0.643 18.275 19.000 -0.137 0.000 0.831 22 A HN 0.308 nan 8.150 nan 0.000 0.450 23 K N -0.639 119.534 120.400 -0.378 0.000 2.034 23 K HA -0.227 4.094 4.320 0.001 0.000 0.214 23 K C 2.307 178.451 176.600 -0.760 0.000 1.051 23 K CA 1.608 57.526 56.287 -0.614 0.000 0.931 23 K CB -0.759 31.254 32.500 -0.811 0.000 0.715 23 K HN 0.516 nan 8.250 nan 0.000 0.446 24 A N 0.930 123.321 122.820 -0.715 0.000 1.972 24 A HA -0.114 4.206 4.320 0.001 0.000 0.219 24 A C 2.129 179.667 177.584 -0.076 0.000 1.169 24 A CA 1.257 53.146 52.037 -0.247 0.000 0.635 24 A CB -0.421 18.724 19.000 0.242 0.000 0.810 24 A HN 0.237 nan 8.150 nan 0.000 0.446 25 L N -1.241 119.933 121.223 -0.082 0.000 2.591 25 L HA 0.215 4.556 4.340 0.001 0.000 0.228 25 L C 1.526 178.360 176.870 -0.060 0.000 1.133 25 L CA 0.493 55.317 54.840 -0.027 0.000 0.880 25 L CB -0.071 41.990 42.059 0.004 0.000 1.033 25 L HN 0.561 nan 8.230 nan 0.000 0.450 26 G N 0.551 109.283 108.800 -0.113 0.000 2.176 26 G HA2 -0.259 3.702 3.960 0.001 0.000 0.252 26 G HA3 -0.259 3.702 3.960 0.001 0.000 0.252 26 G C 0.041 174.872 174.900 -0.114 0.000 1.024 26 G CA 0.062 45.101 45.100 -0.102 0.000 0.755 26 G HN 0.228 nan 8.290 nan 0.000 0.507 27 L N -1.316 119.823 121.223 -0.140 0.000 2.376 27 L HA 0.912 5.253 4.340 0.001 0.000 0.267 27 L C 0.275 177.057 176.870 -0.147 0.000 1.035 27 L CA -1.092 53.654 54.840 -0.158 0.000 0.800 27 L CB 1.620 43.573 42.059 -0.177 0.000 1.290 27 L HN 0.071 nan 8.230 nan 0.000 0.462 28 E N 1.111 121.225 120.200 -0.144 0.000 2.432 28 E HA 0.443 4.794 4.350 0.001 0.000 0.272 28 E C -1.559 174.973 176.600 -0.112 0.000 0.937 28 E CA -0.147 56.181 56.400 -0.120 0.000 0.812 28 E CB 1.033 30.669 29.700 -0.107 0.000 1.377 28 E HN 0.317 nan 8.360 nan 0.000 0.399 29 L N 2.063 123.224 121.223 -0.104 0.000 2.360 29 L HA 0.572 4.913 4.340 0.001 0.000 0.271 29 L C 0.227 177.042 176.870 -0.091 0.000 1.057 29 L CA -0.982 53.803 54.840 -0.092 0.000 0.803 29 L CB 1.296 43.306 42.059 -0.081 0.000 1.207 29 L HN 0.381 nan 8.230 nan 0.000 0.445 30 E N 1.761 121.905 120.200 -0.093 0.000 2.070 30 E HA 0.135 4.486 4.350 0.001 0.000 0.261 30 E C -1.008 175.517 176.600 -0.125 0.000 0.926 30 E CA -0.377 55.962 56.400 -0.101 0.000 0.760 30 E CB 0.648 30.290 29.700 -0.097 0.000 1.133 30 E HN 0.294 nan 8.360 nan 0.000 0.420 31 Q N 2.963 122.696 119.800 -0.112 0.000 2.271 31 Q HA 0.090 4.431 4.340 0.001 0.000 0.273 31 Q C -0.372 175.544 176.000 -0.140 0.000 1.051 31 Q CA 0.561 56.297 55.803 -0.113 0.000 0.901 31 Q CB 0.813 29.498 28.738 -0.088 0.000 1.174 31 Q HN 0.198 nan 8.270 nan 0.000 0.385 32 K N 2.213 122.496 120.400 -0.194 0.000 2.307 32 K HA 0.278 4.599 4.320 0.001 0.000 0.263 32 K C -0.680 175.862 176.600 -0.096 0.000 0.973 32 K CA -0.304 55.868 56.287 -0.192 0.000 0.846 32 K CB 1.491 33.755 32.500 -0.394 0.000 1.100 32 K HN 0.405 nan 8.250 nan 0.000 0.438 33 T N 4.090 118.609 114.554 -0.058 0.000 2.794 33 T HA 0.288 4.639 4.350 0.001 0.000 0.296 33 T C 0.089 174.768 174.700 -0.035 0.000 0.949 33 T CA -0.173 61.905 62.100 -0.037 0.000 1.101 33 T CB 0.315 69.158 68.868 -0.041 0.000 0.905 33 T HN 0.293 nan 8.240 nan 0.000 0.516 34 I N 4.476 125.017 120.570 -0.048 0.000 2.464 34 I HA 0.244 4.415 4.170 0.001 0.000 0.277 34 I C 0.353 176.426 176.117 -0.072 0.000 1.040 34 I CA -0.487 60.741 61.300 -0.120 0.000 1.153 34 I CB 0.923 38.749 38.000 -0.289 0.000 1.274 34 I HN 0.671 nan 8.210 nan 0.000 0.469 35 N N 6.922 125.602 118.700 -0.035 0.000 2.462 35 N HA 0.254 4.994 4.740 0.001 0.000 0.242 35 N C 0.868 176.428 175.510 0.082 0.000 1.010 35 N CA -0.511 52.542 53.050 0.006 0.000 0.939 35 N CB 1.214 39.696 38.487 -0.008 0.000 1.127 35 N HN 0.507 nan 8.380 nan 0.000 0.509 36 L N 3.460 124.761 121.223 0.129 0.000 2.042 36 L HA -0.204 4.137 4.340 0.001 0.000 0.210 36 L C 1.940 179.034 176.870 0.374 0.000 1.076 36 L CA 1.191 56.198 54.840 0.279 0.000 0.749 36 L CB -0.348 41.831 42.059 0.199 0.000 0.893 36 L HN 0.616 nan 8.230 nan 0.000 0.432 37 L N -0.788 120.594 121.223 0.264 0.000 2.465 37 L HA -0.047 4.294 4.340 0.001 0.000 0.224 37 L C 1.970 178.941 176.870 0.169 0.000 1.145 37 L CA 1.184 56.166 54.840 0.236 0.000 0.834 37 L CB -0.958 41.174 42.059 0.121 0.000 0.944 37 L HN 0.370 nan 8.230 nan 0.000 0.451 38 T N -3.615 111.014 114.554 0.125 0.000 3.182 38 T HA 0.431 4.782 4.350 0.001 0.000 0.277 38 T C 1.205 175.936 174.700 0.051 0.000 1.013 38 T CA 0.210 62.355 62.100 0.076 0.000 0.900 38 T CB 0.591 69.482 68.868 0.038 0.000 1.098 38 T HN 0.406 nan 8.240 nan 0.000 0.543 39 G N 1.677 110.525 108.800 0.080 0.000 2.143 39 G HA2 -0.254 3.707 3.960 0.001 0.000 0.248 39 G HA3 -0.254 3.707 3.960 0.001 0.000 0.248 39 G C 0.436 175.228 174.900 -0.181 0.000 0.991 39 G CA 0.299 45.358 45.100 -0.069 0.000 0.689 39 G HN 0.545 nan 8.290 nan 0.000 0.522 40 D N 0.124 120.489 120.400 -0.059 0.000 2.218 40 D HA -0.052 4.589 4.640 0.001 0.000 0.204 40 D C 2.203 178.394 176.300 -0.182 0.000 0.976 40 D CA 1.393 55.337 54.000 -0.093 0.000 0.853 40 D CB -0.341 40.418 40.800 -0.070 0.000 0.939 40 D HN 0.829 nan 8.370 nan 0.000 0.481 41 H N -0.022 118.902 119.070 -0.244 0.000 2.524 41 H HA 0.050 4.606 4.556 0.001 0.000 0.282 41 H C 1.581 176.977 175.328 0.113 0.000 1.016 41 H CA 0.468 56.363 56.048 -0.256 0.000 1.270 41 H CB -0.407 29.275 29.762 -0.134 0.000 1.394 41 H HN 0.194 nan 8.280 nan 0.000 0.568 42 L N 0.580 121.510 121.223 -0.488 0.000 2.607 42 L HA 0.167 4.508 4.340 0.001 0.000 0.228 42 L C 0.459 177.255 176.870 -0.122 0.000 1.123 42 L CA -0.117 54.526 54.840 -0.329 0.000 0.890 42 L CB 0.096 41.880 42.059 -0.459 0.000 1.103 42 L HN -0.031 nan 8.230 nan 0.000 0.468 43 K N 1.161 121.529 120.400 -0.052 0.000 2.401 43 K HA 0.055 4.376 4.320 0.001 0.000 0.278 43 K C -1.409 175.230 176.600 0.065 0.000 1.018 43 K CA -1.372 54.920 56.287 0.008 0.000 0.981 43 K CB 0.818 33.331 32.500 0.022 0.000 0.933 43 K HN -0.223 nan 8.250 nan 0.000 0.477 44 P HA -0.215 nan 4.420 nan 0.000 0.217 44 P C 0.463 177.794 177.300 0.051 0.000 1.148 44 P CA 1.366 64.488 63.100 0.037 0.000 0.828 44 P CB 0.260 31.972 31.700 0.020 0.000 0.783 45 E N -1.810 118.433 120.200 0.072 0.000 2.047 45 E HA -0.166 4.185 4.350 0.001 0.000 0.191 45 E C 1.796 178.435 176.600 0.065 0.000 0.987 45 E CA 0.847 57.288 56.400 0.068 0.000 0.799 45 E CB -0.558 29.201 29.700 0.098 0.000 0.752 45 E HN 0.186 nan 8.360 nan 0.000 0.449 46 F N 0.677 120.610 119.950 -0.028 0.000 2.234 46 F HA -0.138 4.390 4.527 0.002 0.000 0.299 46 F C 1.970 177.753 175.800 -0.028 0.000 1.087 46 F CA 0.769 58.736 58.000 -0.055 0.000 1.340 46 F CB 0.119 39.112 39.000 -0.012 0.000 1.031 46 F HN -0.184 nan 8.300 nan 0.000 0.500 47 V N 0.509 120.483 119.914 0.101 0.000 2.759 47 V HA -0.228 3.893 4.120 0.001 0.000 0.256 47 V C 2.381 178.455 176.094 -0.034 0.000 1.080 47 V CA 1.809 64.149 62.300 0.067 0.000 1.101 47 V CB -0.609 31.282 31.823 0.113 0.000 0.698 47 V HN 0.290 nan 8.190 nan 0.000 0.477 48 K N -0.269 120.091 120.400 -0.067 0.000 2.242 48 K HA -0.013 4.308 4.320 0.001 0.000 0.200 48 K C 2.089 178.595 176.600 -0.156 0.000 1.050 48 K CA 0.607 56.846 56.287 -0.080 0.000 0.981 48 K CB 0.065 32.537 32.500 -0.045 0.000 0.795 48 K HN 0.337 nan 8.250 nan 0.000 0.477 49 L N 1.798 122.869 121.223 -0.253 0.000 1.994 49 L HA -0.058 4.283 4.340 0.001 0.000 0.208 49 L C 0.638 177.242 176.870 -0.443 0.000 1.071 49 L CA 1.736 56.345 54.840 -0.385 0.000 0.745 49 L CB -0.427 41.277 42.059 -0.593 0.000 0.892 49 L HN 0.184 nan 8.230 nan 0.000 0.431 50 N N -1.115 117.231 118.700 -0.590 0.000 2.626 50 N HA 0.191 4.932 4.740 0.001 0.000 0.249 50 N C -2.078 173.291 175.510 -0.235 0.000 1.021 50 N CA -1.441 51.338 53.050 -0.452 0.000 0.886 50 N CB 1.414 39.520 38.487 -0.634 0.000 1.149 50 N HN -0.085 nan 8.380 nan 0.000 0.517 51 P HA -0.200 nan 4.420 nan 0.000 0.217 51 P C 0.455 177.647 177.300 -0.179 0.000 1.151 51 P CA 1.474 64.516 63.100 -0.097 0.000 0.849 51 P CB 0.218 31.867 31.700 -0.086 0.000 0.787 52 Q N -2.103 117.557 119.800 -0.233 0.000 2.444 52 Q HA -0.032 4.309 4.340 0.001 0.000 0.206 52 Q C -0.123 175.577 176.000 -0.499 0.000 0.948 52 Q CA 0.024 55.602 55.803 -0.375 0.000 0.946 52 Q CB -0.926 27.699 28.738 -0.188 0.000 1.027 52 Q HN 0.561 nan 8.270 nan 0.000 0.513 53 H N -1.656 117.469 119.070 0.090 0.000 2.529 53 H HA -0.209 4.347 4.556 0.000 0.000 0.319 53 H C -0.362 175.138 175.328 0.287 0.000 1.072 53 H CA 0.794 57.006 56.048 0.273 0.000 1.126 53 H CB -2.675 27.300 29.762 0.356 0.000 1.474 53 H HN 0.257 nan 8.280 nan 0.000 0.406 54 T N -1.817 112.885 114.554 0.247 0.000 2.938 54 T HA 0.756 5.107 4.350 0.001 0.000 0.285 54 T C 0.454 175.307 174.700 0.255 0.000 1.028 54 T CA -0.553 61.644 62.100 0.161 0.000 1.005 54 T CB 2.691 71.592 68.868 0.055 0.000 1.157 54 T HN 0.673 nan 8.240 nan 0.000 0.550 55 I N -1.696 118.960 120.570 0.142 0.000 2.934 55 I HA 0.730 4.900 4.170 0.001 0.000 0.306 55 I C -3.158 172.986 176.117 0.045 0.000 1.110 55 I CA -2.895 58.500 61.300 0.159 0.000 1.019 55 I CB 1.660 39.753 38.000 0.156 0.000 1.227 55 I HN 0.498 nan 8.210 nan 0.000 0.434 56 P HA 0.416 nan 4.420 nan 0.000 0.278 56 P C -0.932 176.438 177.300 0.117 0.000 1.258 56 P CA -0.347 62.804 63.100 0.086 0.000 0.811 56 P CB 1.947 33.666 31.700 0.032 0.000 1.063 57 V N 1.916 121.955 119.914 0.209 0.000 2.540 57 V HA 0.259 4.380 4.120 0.001 0.000 0.302 57 V C 0.047 176.266 176.094 0.208 0.000 1.035 57 V CA -0.798 61.587 62.300 0.142 0.000 0.873 57 V CB 1.653 33.479 31.823 0.005 0.000 0.992 57 V HN 0.400 nan 8.190 nan 0.000 0.428 58 L N 3.846 125.119 121.223 0.084 0.000 2.264 58 L HA 0.568 4.909 4.340 0.001 0.000 0.289 58 L C -0.272 176.644 176.870 0.077 0.000 1.044 58 L CA 0.314 55.200 54.840 0.077 0.000 0.807 58 L CB 1.134 43.194 42.059 0.000 0.000 1.192 58 L HN 0.638 nan 8.230 nan 0.000 0.425 59 D N 3.332 123.824 120.400 0.153 0.000 2.412 59 D HA 0.166 4.807 4.640 0.001 0.000 0.224 59 D C -1.239 175.104 176.300 0.072 0.000 1.093 59 D CA -0.188 53.884 54.000 0.121 0.000 0.850 59 D CB 0.913 41.850 40.800 0.227 0.000 1.046 59 D HN 0.456 nan 8.370 nan 0.000 0.507 60 D N 3.269 123.697 120.400 0.046 0.000 2.472 60 D HA 0.169 4.810 4.640 0.001 0.000 0.234 60 D C 0.023 176.381 176.300 0.097 0.000 1.088 60 D CA -0.341 53.722 54.000 0.106 0.000 0.882 60 D CB -0.196 40.734 40.800 0.216 0.000 1.037 60 D HN 0.307 nan 8.370 nan 0.000 0.520 61 N N 3.216 121.966 118.700 0.082 0.000 2.716 61 N HA -0.251 4.490 4.740 0.001 0.000 0.250 61 N C 0.912 176.451 175.510 0.049 0.000 1.033 61 N CA 1.228 54.317 53.050 0.065 0.000 0.727 61 N CB -0.708 37.827 38.487 0.081 0.000 0.950 61 N HN 0.848 nan 8.380 nan 0.000 0.541 62 G N -1.986 106.839 108.800 0.040 0.000 2.241 62 G HA2 -0.313 3.648 3.960 0.001 0.000 0.244 62 G HA3 -0.313 3.648 3.960 0.001 0.000 0.244 62 G C 0.276 175.175 174.900 -0.001 0.000 0.998 62 G CA 0.577 45.690 45.100 0.022 0.000 0.621 62 G HN 0.442 nan 8.290 nan 0.000 0.519 63 T N 2.859 117.410 114.554 -0.006 0.000 2.817 63 T HA 0.481 4.832 4.350 0.001 0.000 0.295 63 T C 0.392 175.037 174.700 -0.091 0.000 0.958 63 T CA 0.311 62.377 62.100 -0.057 0.000 1.157 63 T CB 0.763 69.585 68.868 -0.077 0.000 0.898 63 T HN 0.241 nan 8.240 nan 0.000 0.536 64 I N 5.783 126.290 120.570 -0.104 0.000 2.354 64 I HA 0.396 4.567 4.170 0.001 0.000 0.286 64 I C 0.096 176.125 176.117 -0.148 0.000 1.007 64 I CA -0.577 60.656 61.300 -0.112 0.000 1.167 64 I CB 0.762 38.692 38.000 -0.116 0.000 1.320 64 I HN 0.545 nan 8.210 nan 0.000 0.458 65 I N 5.821 126.294 120.570 -0.161 0.000 2.404 65 I HA 0.391 4.562 4.170 0.001 0.000 0.293 65 I C 0.689 176.743 176.117 -0.104 0.000 0.992 65 I CA -0.485 60.721 61.300 -0.157 0.000 1.149 65 I CB 2.179 40.048 38.000 -0.219 0.000 1.315 65 I HN 0.538 nan 8.210 nan 0.000 0.446 66 T N 1.163 115.660 114.554 -0.095 0.000 2.937 66 T HA 0.500 4.851 4.350 0.001 0.000 0.283 66 T C -0.230 174.439 174.700 -0.051 0.000 1.012 66 T CA -0.584 61.470 62.100 -0.076 0.000 0.997 66 T CB 1.971 70.776 68.868 -0.106 0.000 1.136 66 T HN 0.669 nan 8.240 nan 0.000 0.551 67 E N 0.265 120.443 120.200 -0.038 0.000 7.393 67 E HA -0.174 4.177 4.350 0.001 0.000 0.240 67 E C 0.911 177.487 176.600 -0.041 0.000 0.908 67 E CA 0.656 57.039 56.400 -0.029 0.000 1.573 67 E CB -0.839 28.857 29.700 -0.007 0.000 0.911 67 E HN 1.002 nan 8.360 nan 0.000 0.268 68 S N 3.823 119.461 115.700 -0.104 0.000 2.370 68 S HA -0.236 4.235 4.470 0.001 0.000 0.226 68 S C 1.408 175.914 174.600 -0.157 0.000 1.033 68 S CA 1.986 60.082 58.200 -0.173 0.000 1.011 68 S CB -0.368 62.649 63.200 -0.305 0.000 0.852 68 S HN 0.682 nan 8.310 nan 0.000 0.457 69 H N 2.014 121.023 119.070 -0.102 0.000 2.389 69 H HA 0.345 4.902 4.556 0.001 0.000 0.299 69 H C 2.508 177.786 175.328 -0.083 0.000 1.081 69 H CA 1.206 57.197 56.048 -0.095 0.000 1.345 69 H CB -0.687 28.989 29.762 -0.143 0.000 1.393 69 H HN 0.600 nan 8.280 nan 0.000 0.520 70 A N 0.840 123.690 122.820 0.049 0.000 1.930 70 A HA -0.076 4.245 4.320 0.001 0.000 0.217 70 A C 2.309 179.904 177.584 0.017 0.000 1.175 70 A CA 1.172 53.216 52.037 0.012 0.000 0.627 70 A CB -0.650 18.350 19.000 0.000 0.000 0.815 70 A HN 0.334 nan 8.150 nan 0.000 0.443 71 I N -0.514 120.062 120.570 0.009 0.000 2.127 71 I HA -0.343 3.828 4.170 0.001 0.000 0.241 71 I C 2.732 178.901 176.117 0.087 0.000 1.075 71 I CA 1.855 63.181 61.300 0.044 0.000 1.334 71 I CB -0.366 37.642 38.000 0.013 0.000 1.040 71 I HN 0.341 nan 8.210 nan 0.000 0.405 72 M N -0.093 119.524 119.600 0.028 0.000 2.149 72 M HA -0.207 4.274 4.480 0.001 0.000 0.261 72 M C 2.214 178.498 176.300 -0.027 0.000 1.064 72 M CA 1.518 56.838 55.300 0.032 0.000 1.102 72 M CB -0.392 32.229 32.600 0.035 0.000 1.369 72 M HN 0.197 nan 8.290 nan 0.000 0.408 73 I N -0.484 120.018 120.570 -0.112 0.000 2.133 73 I HA -0.263 3.908 4.170 0.001 0.000 0.238 73 I C 2.422 178.445 176.117 -0.158 0.000 1.074 73 I CA 1.593 62.687 61.300 -0.344 0.000 1.342 73 I CB -1.769 35.962 38.000 -0.448 0.000 1.053 73 I HN 0.262 nan 8.210 nan 0.000 0.404 74 Y N 1.866 122.084 120.300 -0.137 0.000 2.030 74 Y HA -0.301 4.250 4.550 0.002 0.000 0.272 74 Y C 2.580 178.457 175.900 -0.039 0.000 1.185 74 Y CA 2.006 60.060 58.100 -0.077 0.000 1.120 74 Y CB -0.623 37.817 38.460 -0.035 0.000 0.955 74 Y HN 0.043 nan 8.280 nan 0.000 0.495 75 L N -1.180 120.094 121.223 0.084 0.000 2.017 75 L HA -0.240 4.101 4.340 0.001 0.000 0.208 75 L C 2.381 179.265 176.870 0.023 0.000 1.073 75 L CA 1.380 56.279 54.840 0.098 0.000 0.745 75 L CB -0.857 41.319 42.059 0.195 0.000 0.894 75 L HN 0.190 nan 8.230 nan 0.000 0.432 76 V N -0.619 119.295 119.914 -0.000 0.000 2.287 76 V HA -0.311 3.810 4.120 0.001 0.000 0.248 76 V C 2.555 178.627 176.094 -0.037 0.000 1.053 76 V CA 2.424 64.729 62.300 0.009 0.000 1.027 76 V CB -0.944 30.908 31.823 0.049 0.000 0.646 76 V HN 0.465 nan 8.190 nan 0.000 0.447 77 T N -0.505 113.987 114.554 -0.103 0.000 2.652 77 T HA -0.274 4.077 4.350 0.001 0.000 0.267 77 T C 1.972 176.529 174.700 -0.238 0.000 1.039 77 T CA 2.174 64.205 62.100 -0.116 0.000 1.153 77 T CB -0.205 68.597 68.868 -0.110 0.000 0.863 77 T HN 0.479 nan 8.240 nan 0.000 0.428 78 K N -0.695 119.419 120.400 -0.476 0.000 2.243 78 K HA 0.008 4.329 4.320 0.001 0.000 0.201 78 K C 0.949 177.111 176.600 -0.731 0.000 1.051 78 K CA 0.901 56.745 56.287 -0.739 0.000 0.970 78 K CB 0.157 31.891 32.500 -1.275 0.000 0.755 78 K HN 0.419 nan 8.250 nan 0.000 0.465 79 Y N -0.786 119.411 120.300 -0.171 0.000 2.471 79 Y HA 0.322 4.873 4.550 0.001 0.000 0.249 79 Y C 0.861 176.724 175.900 -0.061 0.000 1.116 79 Y CA -0.497 57.541 58.100 -0.104 0.000 1.240 79 Y CB 0.382 38.784 38.460 -0.097 0.000 1.251 79 Y HN -0.044 nan 8.280 nan 0.000 0.527 80 G N 1.266 110.102 108.800 0.059 0.000 2.414 80 G HA2 0.017 3.978 3.960 0.001 0.000 0.236 80 G HA3 0.017 3.978 3.960 0.001 0.000 0.236 80 G C 0.701 175.622 174.900 0.036 0.000 1.293 80 G CA -0.273 44.857 45.100 0.050 0.000 0.869 80 G HN 0.343 nan 8.290 nan 0.000 0.556 81 K N 0.443 120.866 120.400 0.037 0.000 2.400 81 K HA 0.093 4.414 4.320 0.001 0.000 0.194 81 K C -0.136 176.477 176.600 0.022 0.000 1.033 81 K CA 0.787 57.090 56.287 0.027 0.000 1.021 81 K CB 0.227 32.743 32.500 0.027 0.000 0.808 81 K HN 0.812 nan 8.250 nan 0.000 0.505 82 D N -1.121 119.294 120.400 0.025 0.000 2.665 82 D HA -0.041 4.599 4.640 0.001 0.000 0.287 82 D C -0.891 175.428 176.300 0.030 0.000 1.266 82 D CA -0.864 53.150 54.000 0.022 0.000 0.830 82 D CB 0.237 41.049 40.800 0.020 0.000 1.356 82 D HN -0.119 nan 8.370 nan 0.000 0.437 83 D N -0.874 119.541 120.400 0.025 0.000 2.690 83 D HA 0.073 4.713 4.640 0.001 0.000 0.236 83 D C 0.622 176.935 176.300 0.022 0.000 1.218 83 D CA -0.245 53.776 54.000 0.034 0.000 0.829 83 D CB 0.221 41.029 40.800 0.013 0.000 1.009 83 D HN 0.198 nan 8.370 nan 0.000 0.482 84 S N -0.276 115.437 115.700 0.023 0.000 2.436 84 S HA 0.018 4.489 4.470 0.001 0.000 0.228 84 S C 1.641 176.238 174.600 -0.005 0.000 1.014 84 S CA 0.224 58.425 58.200 0.002 0.000 0.950 84 S CB -0.120 63.082 63.200 0.005 0.000 0.784 84 S HN 0.391 nan 8.310 nan 0.000 0.504 85 L N -0.662 120.584 121.223 0.038 0.000 2.477 85 L HA 0.327 4.668 4.340 0.001 0.000 0.220 85 L C -0.116 176.832 176.870 0.130 0.000 1.106 85 L CA 0.302 55.165 54.840 0.038 0.000 0.851 85 L CB 0.245 42.345 42.059 0.069 0.000 0.994 85 L HN 0.378 nan 8.230 nan 0.000 0.462 86 Y N 0.938 121.227 120.300 -0.019 0.000 2.379 86 Y HA 0.358 4.909 4.550 0.001 0.000 0.342 86 Y C -2.641 173.256 175.900 -0.004 0.000 1.126 86 Y CA -3.071 55.026 58.100 -0.005 0.000 1.310 86 Y CB 0.871 39.338 38.460 0.011 0.000 1.115 86 Y HN -0.162 nan 8.280 nan 0.000 0.505 87 P HA 0.115 nan 4.420 nan 0.000 0.267 87 P C 0.115 177.265 177.300 -0.249 0.000 1.200 87 P CA 0.200 63.187 63.100 -0.188 0.000 0.772 87 P CB 1.163 32.768 31.700 -0.159 0.000 0.855 88 K N 0.689 121.020 120.400 -0.116 0.000 2.211 88 K HA -0.033 4.288 4.320 0.001 0.000 0.201 88 K C 0.341 176.897 176.600 -0.073 0.000 1.052 88 K CA 0.283 56.524 56.287 -0.076 0.000 0.973 88 K CB -0.211 32.277 32.500 -0.020 0.000 0.766 88 K HN 0.558 nan 8.250 nan 0.000 0.466 89 D N 1.673 122.032 120.400 -0.068 0.000 2.662 89 D HA -0.068 4.573 4.640 0.001 0.000 0.233 89 D C -1.826 174.431 176.300 -0.073 0.000 1.129 89 D CA -0.902 53.063 54.000 -0.058 0.000 0.851 89 D CB 0.990 41.759 40.800 -0.052 0.000 1.152 89 D HN -0.118 nan 8.370 nan 0.000 0.507 90 P HA -0.245 nan 4.420 nan 0.000 0.216 90 P C 1.281 178.551 177.300 -0.049 0.000 1.157 90 P CA 0.988 64.061 63.100 -0.045 0.000 0.880 90 P CB 0.156 31.840 31.700 -0.026 0.000 0.791 91 V N -0.144 119.744 119.914 -0.042 0.000 2.307 91 V HA -0.229 3.892 4.120 0.001 0.000 0.245 91 V C 2.114 178.178 176.094 -0.050 0.000 1.045 91 V CA 1.908 64.185 62.300 -0.039 0.000 1.024 91 V CB -1.225 30.580 31.823 -0.030 0.000 0.651 91 V HN 0.152 nan 8.190 nan 0.000 0.449 92 K N 0.065 120.429 120.400 -0.061 0.000 2.155 92 K HA -0.170 4.151 4.320 0.001 0.000 0.203 92 K C 2.279 178.809 176.600 -0.116 0.000 1.052 92 K CA 1.171 57.414 56.287 -0.072 0.000 0.948 92 K CB -0.235 32.225 32.500 -0.068 0.000 0.728 92 K HN 0.451 nan 8.250 nan 0.000 0.448 93 Q N 0.912 120.613 119.800 -0.165 0.000 2.112 93 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 93 Q C 2.081 177.998 176.000 -0.139 0.000 0.987 93 Q CA 1.834 57.481 55.803 -0.260 0.000 0.858 93 Q CB -0.141 28.422 28.738 -0.292 0.000 0.905 93 Q HN 0.400 nan 8.270 nan 0.000 0.420 94 A N 0.663 123.441 122.820 -0.070 0.000 1.898 94 A HA -0.198 4.123 4.320 0.001 0.000 0.216 94 A C 2.021 179.603 177.584 -0.004 0.000 1.181 94 A CA 1.443 53.468 52.037 -0.019 0.000 0.620 94 A CB -0.577 18.412 19.000 -0.017 0.000 0.819 94 A HN 0.399 nan 8.150 nan 0.000 0.442 95 R N -0.355 120.132 120.500 -0.021 0.000 2.083 95 R HA -0.125 4.216 4.340 0.001 0.000 0.237 95 R C 1.830 178.138 176.300 0.013 0.000 1.137 95 R CA 1.980 58.073 56.100 -0.011 0.000 0.951 95 R CB -0.446 29.840 30.300 -0.023 0.000 0.851 95 R HN 0.288 nan 8.270 nan 0.000 0.434 96 V N 1.087 121.001 119.914 0.000 0.000 2.515 96 V HA -0.188 3.932 4.120 0.001 0.000 0.250 96 V C 1.508 177.675 176.094 0.121 0.000 1.058 96 V CA 2.126 64.454 62.300 0.047 0.000 1.064 96 V CB -0.602 31.214 31.823 -0.010 0.000 0.675 96 V HN 0.476 nan 8.190 nan 0.000 0.461 97 N N -0.269 118.505 118.700 0.122 0.000 2.354 97 N HA -0.096 4.645 4.740 0.001 0.000 0.179 97 N C 1.954 177.606 175.510 0.236 0.000 1.021 97 N CA 1.035 54.218 53.050 0.222 0.000 0.887 97 N CB -0.044 38.580 38.487 0.229 0.000 0.974 97 N HN 0.326 nan 8.380 nan 0.000 0.437 98 S N 0.696 116.485 115.700 0.147 0.000 2.368 98 S HA -0.091 4.380 4.470 0.001 0.000 0.224 98 S C 2.163 176.869 174.600 0.178 0.000 1.029 98 S CA 1.042 59.325 58.200 0.139 0.000 0.988 98 S CB -0.278 62.958 63.200 0.060 0.000 0.838 98 S HN 0.456 nan 8.310 nan 0.000 0.462 99 A N 1.521 124.431 122.820 0.150 0.000 1.933 99 A HA -0.010 4.311 4.320 0.001 0.000 0.218 99 A C 2.121 179.846 177.584 0.235 0.000 1.175 99 A CA 1.123 53.286 52.037 0.209 0.000 0.628 99 A CB -0.738 18.345 19.000 0.138 0.000 0.814 99 A HN 0.439 nan 8.150 nan 0.000 0.444 100 L N -1.474 119.842 121.223 0.155 0.000 1.994 100 L HA -0.195 4.146 4.340 0.001 0.000 0.208 100 L C 2.681 179.438 176.870 -0.188 0.000 1.071 100 L CA 1.449 56.309 54.840 0.034 0.000 0.745 100 L CB -0.851 41.211 42.059 0.004 0.000 0.892 100 L HN 0.461 nan 8.230 nan 0.000 0.431 101 H N -0.990 118.065 119.070 -0.025 0.000 2.387 101 H HA -0.202 4.355 4.556 0.001 0.000 0.299 101 H C 2.095 177.438 175.328 0.025 0.000 1.090 101 H CA 1.799 57.820 56.048 -0.045 0.000 1.332 101 H CB -0.275 29.483 29.762 -0.007 0.000 1.386 101 H HN 0.304 nan 8.280 nan 0.000 0.516 102 F N 2.269 122.261 119.950 0.070 0.000 2.161 102 F HA -0.174 4.354 4.527 0.002 0.000 0.300 102 F C 2.454 178.275 175.800 0.035 0.000 1.089 102 F CA 1.400 59.422 58.000 0.038 0.000 1.282 102 F CB -0.035 38.979 39.000 0.023 0.000 1.010 102 F HN 0.001 nan 8.300 nan 0.000 0.485 103 E N 0.418 120.565 120.200 -0.087 0.000 2.046 103 E HA -0.143 4.208 4.350 0.001 0.000 0.190 103 E C 2.289 178.837 176.600 -0.087 0.000 0.982 103 E CA 1.574 57.886 56.400 -0.147 0.000 0.800 103 E CB -0.213 29.544 29.700 0.095 0.000 0.756 103 E HN 0.535 nan 8.360 nan 0.000 0.449 104 S N -0.603 115.016 115.700 -0.134 0.000 2.387 104 S HA -0.010 4.461 4.470 0.001 0.000 0.226 104 S C 2.131 176.729 174.600 -0.004 0.000 1.026 104 S CA 0.856 59.030 58.200 -0.044 0.000 0.972 104 S CB -0.487 62.594 63.200 -0.200 0.000 0.814 104 S HN 0.304 nan 8.310 nan 0.000 0.477 105 G N 0.547 109.327 108.800 -0.032 0.000 2.572 105 G HA2 0.201 4.162 3.960 0.001 0.000 0.216 105 G HA3 0.201 4.162 3.960 0.001 0.000 0.216 105 G C 1.080 175.949 174.900 -0.053 0.000 1.133 105 G CA 0.846 45.948 45.100 0.003 0.000 0.791 105 G HN 0.464 nan 8.290 nan 0.000 0.538 106 V N -0.357 119.449 119.914 -0.181 0.000 3.449 106 V HA 0.219 4.340 4.120 0.001 0.000 0.208 106 V C 2.490 178.379 176.094 -0.342 0.000 1.269 106 V CA 0.055 62.183 62.300 -0.287 0.000 1.301 106 V CB -0.616 30.994 31.823 -0.355 0.000 1.306 106 V HN 0.147 nan 8.190 nan 0.000 0.531 107 L N -0.335 120.608 121.223 -0.467 0.000 1.970 107 L HA -0.195 4.145 4.340 0.001 0.000 0.212 107 L C 2.425 179.203 176.870 -0.153 0.000 1.071 107 L CA 2.470 57.133 54.840 -0.294 0.000 0.751 107 L CB -0.622 41.267 42.059 -0.283 0.000 0.889 107 L HN 0.406 nan 8.230 nan 0.000 0.432 108 F N 0.640 120.457 119.950 -0.222 0.000 2.146 108 F HA -0.169 4.358 4.527 0.001 0.000 0.298 108 F C 2.519 178.161 175.800 -0.264 0.000 1.096 108 F CA 1.248 59.134 58.000 -0.191 0.000 1.275 108 F CB -0.093 38.844 39.000 -0.106 0.000 1.008 108 F HN -0.004 nan 8.300 nan 0.000 0.480 109 A N 0.662 123.285 122.820 -0.329 0.000 1.940 109 A HA -0.211 4.110 4.320 0.001 0.000 0.219 109 A C 2.224 179.324 177.584 -0.807 0.000 1.176 109 A CA 1.909 53.599 52.037 -0.577 0.000 0.631 109 A CB -0.647 18.162 19.000 -0.319 0.000 0.814 109 A HN 0.491 nan 8.150 nan 0.000 0.446 110 R N -1.535 118.725 120.500 -0.400 0.000 2.161 110 R HA 0.155 4.496 4.340 0.001 0.000 0.213 110 R C 2.275 178.435 176.300 -0.233 0.000 1.055 110 R CA 0.931 56.968 56.100 -0.104 0.000 0.996 110 R CB -0.298 29.948 30.300 -0.089 0.000 0.901 110 R HN 0.661 nan 8.270 nan 0.000 0.456 111 M N 0.925 120.260 119.600 -0.441 0.000 2.099 111 M HA -0.179 4.302 4.480 0.001 0.000 0.262 111 M C 2.335 178.230 176.300 -0.676 0.000 1.067 111 M CA 1.672 56.582 55.300 -0.650 0.000 1.124 111 M CB -0.079 32.077 32.600 -0.739 0.000 1.353 111 M HN -0.044 nan 8.290 nan 0.000 0.410 112 R N -0.171 119.858 120.500 -0.785 0.000 2.127 112 R HA -0.155 4.186 4.340 0.001 0.000 0.238 112 R C 1.794 177.959 176.300 -0.225 0.000 1.134 112 R CA 1.933 57.692 56.100 -0.568 0.000 0.975 112 R CB -0.639 29.222 30.300 -0.731 0.000 0.865 112 R HN 0.453 nan 8.270 nan 0.000 0.447 113 F N 0.056 119.949 119.950 -0.094 0.000 2.216 113 F HA -0.152 4.375 4.527 0.000 0.000 0.300 113 F C 1.973 177.797 175.800 0.040 0.000 1.085 113 F CA 0.682 58.688 58.000 0.010 0.000 1.326 113 F CB -0.033 38.998 39.000 0.052 0.000 1.027 113 F HN 0.030 nan 8.300 nan 0.000 0.497 114 I N -1.440 119.244 120.570 0.190 0.000 2.296 114 I HA -0.223 3.948 4.170 0.001 0.000 0.242 114 I C 2.018 178.318 176.117 0.305 0.000 1.087 114 I CA 0.809 62.236 61.300 0.213 0.000 1.393 114 I CB -0.434 37.674 38.000 0.179 0.000 1.093 114 I HN -0.055 nan 8.210 nan 0.000 0.421 115 F N 1.166 121.109 119.950 -0.012 0.000 2.098 115 F HA -0.130 4.398 4.527 0.001 0.000 0.294 115 F C 2.638 178.413 175.800 -0.041 0.000 1.107 115 F CA 1.327 59.309 58.000 -0.030 0.000 1.234 115 F CB -0.987 37.995 39.000 -0.030 0.000 1.002 115 F HN 0.127 nan 8.300 nan 0.000 0.472 116 E N 0.772 121.078 120.200 0.176 0.000 2.085 116 E HA -0.257 4.094 4.350 0.001 0.000 0.194 116 E C 2.401 178.863 176.600 -0.230 0.000 0.994 116 E CA 1.783 58.224 56.400 0.068 0.000 0.801 116 E CB -0.059 29.642 29.700 0.002 0.000 0.743 116 E HN 0.442 nan 8.360 nan 0.000 0.453 117 R N 0.508 120.943 120.500 -0.108 0.000 2.075 117 R HA -0.101 4.239 4.340 0.001 0.000 0.232 117 R C 2.412 178.690 176.300 -0.037 0.000 1.126 117 R CA 1.507 57.578 56.100 -0.049 0.000 0.963 117 R CB -0.832 29.622 30.300 0.258 0.000 0.858 117 R HN 0.224 nan 8.270 nan 0.000 0.435 118 I N 1.834 122.382 120.570 -0.037 0.000 2.091 118 I HA -0.308 3.863 4.170 0.001 0.000 0.239 118 I C 2.372 178.352 176.117 -0.228 0.000 1.061 118 I CA 1.698 62.934 61.300 -0.107 0.000 1.317 118 I CB -0.395 37.533 38.000 -0.120 0.000 1.031 118 I HN 0.156 nan 8.210 nan 0.000 0.401 119 L N -1.244 119.782 121.223 -0.329 0.000 2.395 119 L HA -0.053 4.288 4.340 0.001 0.000 0.218 119 L C 1.675 178.040 176.870 -0.842 0.000 1.130 119 L CA 0.823 55.287 54.840 -0.627 0.000 0.826 119 L CB -0.177 41.395 42.059 -0.811 0.000 0.941 119 L HN 0.174 nan 8.230 nan 0.000 0.451 120 F N -2.731 117.081 119.950 -0.230 0.000 2.784 120 F HA 0.203 4.732 4.527 0.003 0.000 0.316 120 F C 1.390 177.181 175.800 -0.015 0.000 1.026 120 F CA -0.225 57.648 58.000 -0.211 0.000 1.188 120 F CB 0.176 38.952 39.000 -0.374 0.000 0.999 120 F HN -0.176 nan 8.300 nan 0.000 0.605 121 F N -0.551 119.507 119.950 0.180 0.000 2.661 121 F HA 0.451 4.980 4.527 0.002 0.000 0.306 121 F C 1.678 177.513 175.800 0.057 0.000 1.094 121 F CA 0.179 58.249 58.000 0.116 0.000 1.254 121 F CB 0.525 39.592 39.000 0.112 0.000 1.040 121 F HN 0.068 nan 8.300 nan 0.000 0.562 122 G N 0.658 109.543 108.800 0.142 0.000 2.176 122 G HA2 -0.238 3.723 3.960 0.001 0.000 0.253 122 G HA3 -0.238 3.723 3.960 0.001 0.000 0.253 122 G C 0.338 175.267 174.900 0.048 0.000 0.979 122 G CA -0.319 44.824 45.100 0.071 0.000 0.641 122 G HN 0.121 nan 8.290 nan 0.000 0.530 123 K N 0.487 120.927 120.400 0.067 0.000 2.126 123 K HA 0.620 4.941 4.320 0.001 0.000 0.257 123 K C 1.216 177.817 176.600 0.003 0.000 1.007 123 K CA 0.402 56.719 56.287 0.051 0.000 0.928 123 K CB 1.365 33.923 32.500 0.097 0.000 1.013 123 K HN 0.641 nan 8.250 nan 0.000 0.473 124 S N -1.645 114.058 115.700 0.004 0.000 2.820 124 S HA 0.057 4.528 4.470 0.001 0.000 0.265 124 S C -0.322 174.275 174.600 -0.005 0.000 1.043 124 S CA -0.571 57.619 58.200 -0.016 0.000 1.245 124 S CB 0.069 63.258 63.200 -0.018 0.000 1.187 124 S HN 0.603 nan 8.310 nan 0.000 0.673 125 D N 1.381 121.788 120.400 0.011 0.000 2.414 125 D HA 0.547 5.188 4.640 0.001 0.000 0.241 125 D C -0.422 175.897 176.300 0.032 0.000 1.008 125 D CA -0.975 53.036 54.000 0.018 0.000 1.001 125 D CB 0.912 41.724 40.800 0.020 0.000 1.277 125 D HN 0.285 nan 8.370 nan 0.000 0.538 126 I N 0.409 121.002 120.570 0.038 0.000 2.502 126 I HA 0.212 4.383 4.170 0.001 0.000 0.276 126 I C -2.343 173.800 176.117 0.043 0.000 1.057 126 I CA -1.907 59.426 61.300 0.055 0.000 1.163 126 I CB 1.243 39.286 38.000 0.072 0.000 1.288 126 I HN 0.024 nan 8.210 nan 0.000 0.479 127 P HA 0.003 nan 4.420 nan 0.000 0.267 127 P C 0.616 177.928 177.300 0.021 0.000 1.200 127 P CA 0.003 63.115 63.100 0.020 0.000 0.772 127 P CB 1.082 32.785 31.700 0.005 0.000 0.855 128 E N 1.617 121.827 120.200 0.018 0.000 2.333 128 E HA -0.201 4.150 4.350 0.001 0.000 0.200 128 E C 1.378 177.987 176.600 0.015 0.000 1.010 128 E CA 1.150 57.563 56.400 0.022 0.000 0.841 128 E CB -0.404 29.309 29.700 0.021 0.000 0.757 128 E HN 0.610 nan 8.360 nan 0.000 0.508 129 D N 0.198 120.593 120.400 -0.008 0.000 2.144 129 D HA -0.192 4.449 4.640 0.001 0.000 0.199 129 D C 1.595 177.878 176.300 -0.028 0.000 0.984 129 D CA 0.945 54.920 54.000 -0.040 0.000 0.834 129 D CB -0.067 40.679 40.800 -0.091 0.000 0.955 129 D HN -0.030 nan 8.370 nan 0.000 0.465 130 R N 0.765 121.269 120.500 0.006 0.000 2.057 130 R HA 0.031 4.372 4.340 0.001 0.000 0.229 130 R C 2.753 179.110 176.300 0.096 0.000 1.136 130 R CA 0.693 56.835 56.100 0.070 0.000 0.952 130 R CB -1.432 28.918 30.300 0.083 0.000 0.848 130 R HN 0.217 nan 8.270 nan 0.000 0.430 131 V N 2.012 121.963 119.914 0.061 0.000 2.233 131 V HA -0.310 3.811 4.120 0.001 0.000 0.252 131 V C 2.277 178.386 176.094 0.024 0.000 1.063 131 V CA 2.253 64.577 62.300 0.040 0.000 1.032 131 V CB -0.583 31.270 31.823 0.050 0.000 0.645 131 V HN 0.394 nan 8.190 nan 0.000 0.446 132 E N -1.353 118.880 120.200 0.054 0.000 2.070 132 E HA -0.281 4.070 4.350 0.001 0.000 0.197 132 E C 2.109 178.767 176.600 0.096 0.000 1.004 132 E CA 2.001 58.441 56.400 0.066 0.000 0.805 132 E CB -0.339 29.403 29.700 0.070 0.000 0.744 132 E HN 0.743 nan 8.360 nan 0.000 0.451 133 Y N 0.653 120.931 120.300 -0.037 0.000 2.081 133 Y HA -0.331 4.220 4.550 0.001 0.000 0.280 133 Y C 2.375 178.220 175.900 -0.092 0.000 1.163 133 Y CA 1.177 59.257 58.100 -0.034 0.000 1.135 133 Y CB 0.011 38.471 38.460 -0.000 0.000 0.970 133 Y HN -0.100 nan 8.280 nan 0.000 0.498 134 V N 0.013 119.877 119.914 -0.083 0.000 2.343 134 V HA -0.352 3.769 4.120 0.001 0.000 0.247 134 V C 2.015 177.689 176.094 -0.699 0.000 1.051 134 V CA 2.151 64.225 62.300 -0.376 0.000 1.036 134 V CB -0.747 30.863 31.823 -0.356 0.000 0.654 134 V HN 0.459 nan 8.190 nan 0.000 0.451 135 Q N -0.239 119.271 119.800 -0.484 0.000 2.096 135 Q HA -0.279 4.062 4.340 0.001 0.000 0.204 135 Q C 2.331 178.273 176.000 -0.097 0.000 0.982 135 Q CA 1.867 57.481 55.803 -0.316 0.000 0.850 135 Q CB -0.228 28.491 28.738 -0.032 0.000 0.901 135 Q HN 0.437 nan 8.270 nan 0.000 0.422 136 K N 0.338 120.702 120.400 -0.061 0.000 2.147 136 K HA -0.130 4.191 4.320 0.001 0.000 0.205 136 K C 2.087 178.697 176.600 0.016 0.000 1.049 136 K CA 1.508 57.799 56.287 0.007 0.000 0.936 136 K CB -0.154 32.356 32.500 0.016 0.000 0.722 136 K HN 0.247 nan 8.250 nan 0.000 0.446 137 S N -0.923 114.731 115.700 -0.076 0.000 2.406 137 S HA -0.116 4.355 4.470 0.001 0.000 0.228 137 S C 1.768 176.497 174.600 0.215 0.000 1.020 137 S CA 0.454 58.669 58.200 0.025 0.000 0.965 137 S CB -0.590 62.529 63.200 -0.135 0.000 0.798 137 S HN 0.217 nan 8.310 nan 0.000 0.488 138 Y N 2.138 122.462 120.300 0.040 0.000 2.151 138 Y HA -0.048 4.503 4.550 0.002 0.000 0.284 138 Y C 2.674 178.642 175.900 0.114 0.000 1.166 138 Y CA 1.022 59.106 58.100 -0.028 0.000 1.163 138 Y CB -1.087 37.228 38.460 -0.242 0.000 0.974 138 Y HN 0.503 nan 8.280 nan 0.000 0.511 139 E N -0.178 120.235 120.200 0.354 0.000 2.076 139 E HA -0.109 4.242 4.350 0.001 0.000 0.190 139 E C 2.194 178.892 176.600 0.162 0.000 0.979 139 E CA 0.457 57.027 56.400 0.282 0.000 0.807 139 E CB -0.151 29.673 29.700 0.207 0.000 0.761 139 E HN 0.373 nan 8.360 nan 0.000 0.454 140 L N 0.649 121.971 121.223 0.165 0.000 2.056 140 L HA -0.172 4.169 4.340 0.001 0.000 0.207 140 L C 2.561 179.384 176.870 -0.077 0.000 1.078 140 L CA 0.445 55.319 54.840 0.057 0.000 0.749 140 L CB -0.311 41.860 42.059 0.186 0.000 0.901 140 L HN 0.252 nan 8.230 nan 0.000 0.433 141 L N 0.161 121.507 121.223 0.205 0.000 2.083 141 L HA -0.204 4.136 4.340 0.001 0.000 0.209 141 L C 2.378 179.213 176.870 -0.059 0.000 1.083 141 L CA 1.836 56.737 54.840 0.102 0.000 0.752 141 L CB -0.482 41.749 42.059 0.287 0.000 0.899 141 L HN 0.243 nan 8.230 nan 0.000 0.433 142 E N -0.360 119.867 120.200 0.045 0.000 2.072 142 E HA -0.227 4.124 4.350 0.001 0.000 0.191 142 E C 1.794 178.374 176.600 -0.034 0.000 0.985 142 E CA 1.610 58.032 56.400 0.038 0.000 0.801 142 E CB -0.218 29.593 29.700 0.184 0.000 0.750 142 E HN 0.532 nan 8.360 nan 0.000 0.452 143 D N -0.537 119.837 120.400 -0.044 0.000 2.149 143 D HA -0.126 4.515 4.640 0.001 0.000 0.198 143 D C 1.720 177.937 176.300 -0.137 0.000 0.990 143 D CA 1.700 55.653 54.000 -0.079 0.000 0.839 143 D CB -0.446 40.305 40.800 -0.082 0.000 0.948 143 D HN 0.243 nan 8.370 nan 0.000 0.460 144 T N 0.336 114.761 114.554 -0.215 0.000 2.951 144 T HA 0.030 4.381 4.350 0.001 0.000 0.268 144 T C 1.288 175.864 174.700 -0.207 0.000 1.073 144 T CA 0.217 62.159 62.100 -0.263 0.000 1.134 144 T CB 0.123 68.727 68.868 -0.441 0.000 0.884 144 T HN 0.085 nan 8.240 nan 0.000 0.479 145 L N 3.194 124.295 121.223 -0.202 0.000 2.536 145 L HA 0.210 4.550 4.340 0.001 0.000 0.242 145 L C 1.385 178.181 176.870 -0.124 0.000 1.280 145 L CA -0.380 54.337 54.840 -0.204 0.000 1.221 145 L CB 0.265 42.159 42.059 -0.275 0.000 1.449 145 L HN 0.133 nan 8.230 nan 0.000 0.405 146 V N -3.389 116.464 119.914 -0.101 0.000 3.541 146 V HA 0.196 4.317 4.120 0.001 0.000 0.267 146 V C 0.627 176.689 176.094 -0.052 0.000 1.213 146 V CA 0.410 62.670 62.300 -0.067 0.000 1.149 146 V CB -0.241 31.545 31.823 -0.062 0.000 0.822 146 V HN 0.424 nan 8.190 nan 0.000 0.462 147 D N -0.017 120.350 120.400 -0.055 0.000 2.553 147 D HA 0.255 4.896 4.640 0.001 0.000 0.249 147 D C -0.063 176.200 176.300 -0.062 0.000 1.062 147 D CA -0.357 53.623 54.000 -0.033 0.000 1.085 147 D CB 1.815 42.618 40.800 0.004 0.000 1.350 147 D HN -0.030 nan 8.370 nan 0.000 0.575 148 D N -0.382 119.973 120.400 -0.075 0.000 2.218 148 D HA -0.003 4.638 4.640 0.001 0.000 0.204 148 D C 0.136 176.204 176.300 -0.387 0.000 0.976 148 D CA 1.265 55.125 54.000 -0.233 0.000 0.853 148 D CB 0.180 40.797 40.800 -0.303 0.000 0.939 148 D HN 0.207 nan 8.370 nan 0.000 0.481 149 F N -1.457 118.554 119.950 0.101 0.000 2.611 149 F HA 0.220 4.747 4.527 0.001 0.000 0.324 149 F C 1.112 176.899 175.800 -0.023 0.000 1.061 149 F CA -0.950 57.141 58.000 0.152 0.000 0.954 149 F CB 1.826 40.915 39.000 0.148 0.000 1.301 149 F HN -0.451 nan 8.300 nan 0.000 0.482 150 V N 1.261 121.287 119.914 0.185 0.000 2.626 150 V HA -0.073 4.047 4.120 0.001 0.000 0.252 150 V C 1.239 177.324 176.094 -0.016 0.000 1.067 150 V CA 2.206 64.460 62.300 -0.076 0.000 1.081 150 V CB -0.023 31.731 31.823 -0.115 0.000 0.686 150 V HN 0.778 nan 8.190 nan 0.000 0.468 151 A N -1.805 121.052 122.820 0.063 0.000 2.589 151 A HA 0.716 5.037 4.320 0.001 0.000 0.283 151 A C 0.735 178.343 177.584 0.039 0.000 1.187 151 A CA 0.703 52.761 52.037 0.034 0.000 0.957 151 A CB 0.103 19.128 19.000 0.041 0.000 1.175 151 A HN 1.080 nan 8.150 nan 0.000 0.532 152 G N -0.525 108.321 108.800 0.076 0.000 2.260 152 G HA2 0.098 4.059 3.960 0.001 0.000 0.250 152 G HA3 0.098 4.059 3.960 0.001 0.000 0.250 152 G C -2.615 172.373 174.900 0.147 0.000 1.340 152 G CA 0.031 45.175 45.100 0.073 0.000 1.056 152 G HN -0.144 nan 8.290 nan 0.000 0.471 153 P HA 0.161 nan 4.420 nan 0.000 0.225 153 P C 0.572 178.049 177.300 0.294 0.000 1.148 153 P CA 1.563 64.755 63.100 0.154 0.000 0.779 153 P CB 0.151 31.902 31.700 0.086 0.000 0.780 154 T N -0.496 114.198 114.554 0.234 0.000 2.876 154 T HA 0.376 4.727 4.350 0.001 0.000 0.289 154 T C -0.373 174.195 174.700 -0.219 0.000 1.014 154 T CA -0.645 61.501 62.100 0.076 0.000 0.986 154 T CB 1.388 70.255 68.868 -0.000 0.000 1.021 154 T HN -0.136 nan 8.240 nan 0.000 0.458 155 M N 3.796 122.823 119.600 -0.954 0.000 2.246 155 M HA 0.231 4.712 4.480 0.001 0.000 0.350 155 M C 0.307 176.302 176.300 -0.509 0.000 1.406 155 M CA 0.288 54.916 55.300 -1.121 0.000 1.089 155 M CB 0.129 31.896 32.600 -1.388 0.000 1.782 155 M HN 0.909 nan 8.290 nan 0.000 0.457 156 T N 1.543 115.875 114.554 -0.370 0.000 2.905 156 T HA 0.435 4.786 4.350 0.001 0.000 0.283 156 T C 1.308 175.751 174.700 -0.428 0.000 1.031 156 T CA -0.788 61.157 62.100 -0.259 0.000 1.002 156 T CB 0.777 69.606 68.868 -0.065 0.000 1.200 156 T HN 0.746 nan 8.240 nan 0.000 0.560 157 I N -0.703 119.733 120.570 -0.223 0.000 2.423 157 I HA 0.008 4.178 4.170 0.001 0.000 0.254 157 I C 2.554 178.686 176.117 0.024 0.000 1.151 157 I CA 1.453 62.698 61.300 -0.092 0.000 1.421 157 I CB -1.038 37.029 38.000 0.113 0.000 1.079 157 I HN 0.674 nan 8.210 nan 0.000 0.431 158 A N 1.490 124.345 122.820 0.058 0.000 1.978 158 A HA -0.232 4.089 4.320 0.001 0.000 0.220 158 A C 2.026 179.722 177.584 0.186 0.000 1.170 158 A CA 2.199 54.320 52.037 0.140 0.000 0.636 158 A CB -0.699 18.383 19.000 0.137 0.000 0.810 158 A HN 0.585 nan 8.150 nan 0.000 0.448 159 D N -1.066 119.404 120.400 0.117 0.000 2.162 159 D HA -0.063 4.578 4.640 0.001 0.000 0.203 159 D C 1.565 178.093 176.300 0.380 0.000 0.967 159 D CA 0.870 55.078 54.000 0.346 0.000 0.840 159 D CB -0.245 40.719 40.800 0.274 0.000 0.972 159 D HN 0.419 nan 8.370 nan 0.000 0.482 160 F N 1.993 122.069 119.950 0.210 0.000 2.126 160 F HA -0.138 4.389 4.527 0.001 0.000 0.299 160 F C 2.759 178.624 175.800 0.108 0.000 1.096 160 F CA 0.443 58.527 58.000 0.140 0.000 1.255 160 F CB -1.227 37.826 39.000 0.089 0.000 0.997 160 F HN -0.134 nan 8.300 nan 0.000 0.479 161 S N -0.486 115.377 115.700 0.273 0.000 2.348 161 S HA -0.186 4.285 4.470 0.001 0.000 0.221 161 S C 2.365 177.086 174.600 0.201 0.000 1.033 161 S CA 1.488 59.770 58.200 0.137 0.000 1.010 161 S CB -0.913 62.368 63.200 0.136 0.000 0.891 161 S HN 0.423 nan 8.310 nan 0.000 0.442 162 C N 1.035 120.514 119.300 0.298 0.000 2.413 162 C HA -0.051 4.410 4.460 0.001 0.000 0.277 162 C C 2.497 177.741 174.990 0.424 0.000 1.228 162 C CA 0.465 59.698 59.018 0.357 0.000 1.731 162 C CB -1.220 26.772 27.740 0.421 0.000 2.042 162 C HN 0.578 nan 8.230 nan 0.000 0.468 163 I N 1.879 122.723 120.570 0.457 0.000 2.394 163 I HA -0.142 4.029 4.170 0.001 0.000 0.251 163 I C 2.640 178.867 176.117 0.183 0.000 1.136 163 I CA 1.916 63.369 61.300 0.255 0.000 1.425 163 I CB -0.263 37.759 38.000 0.038 0.000 1.079 163 I HN 0.413 nan 8.210 nan 0.000 0.425 164 S N -1.592 114.205 115.700 0.163 0.000 2.399 164 S HA -0.164 4.307 4.470 0.001 0.000 0.231 164 S C 1.913 176.569 174.600 0.094 0.000 1.022 164 S CA 1.796 60.042 58.200 0.077 0.000 0.983 164 S CB -0.893 62.324 63.200 0.028 0.000 0.803 164 S HN 0.484 nan 8.310 nan 0.000 0.480 165 T N 2.104 116.740 114.554 0.136 0.000 2.901 165 T HA 0.264 4.615 4.350 0.001 0.000 0.252 165 T C 1.683 176.455 174.700 0.121 0.000 1.035 165 T CA 0.711 62.898 62.100 0.144 0.000 1.142 165 T CB -0.191 68.777 68.868 0.166 0.000 0.869 165 T HN 0.237 nan 8.240 nan 0.000 0.442 166 I N 2.611 123.272 120.570 0.151 0.000 2.315 166 I HA -0.096 4.075 4.170 0.001 0.000 0.248 166 I C 2.723 178.887 176.117 0.078 0.000 1.117 166 I CA 1.335 62.712 61.300 0.127 0.000 1.404 166 I CB -1.313 36.799 38.000 0.187 0.000 1.071 166 I HN 0.314 nan 8.210 nan 0.000 0.419 167 S N -0.237 115.517 115.700 0.091 0.000 2.447 167 S HA -0.073 4.398 4.470 0.001 0.000 0.233 167 S C 1.941 176.604 174.600 0.105 0.000 1.006 167 S CA 1.186 59.434 58.200 0.081 0.000 0.957 167 S CB -0.339 62.915 63.200 0.090 0.000 0.773 167 S HN 0.396 nan 8.310 nan 0.000 0.507 168 S N 0.983 116.771 115.700 0.146 0.000 2.439 168 S HA 0.300 4.770 4.470 0.001 0.000 0.224 168 S C 1.556 176.389 174.600 0.389 0.000 1.029 168 S CA 0.262 58.614 58.200 0.253 0.000 0.946 168 S CB -0.187 63.208 63.200 0.324 0.000 0.797 168 S HN 0.462 nan 8.310 nan 0.000 0.504 169 I N 1.293 122.018 120.570 0.259 0.000 3.645 169 I HA 0.267 4.438 4.170 0.001 0.000 0.300 169 I C 1.514 177.806 176.117 0.292 0.000 1.260 169 I CA 0.455 61.927 61.300 0.285 0.000 1.365 169 I CB -0.553 37.417 38.000 -0.049 0.000 1.077 169 I HN 0.261 nan 8.210 nan 0.000 0.439 170 M N 0.180 119.889 119.600 0.181 0.000 2.202 170 M HA -0.119 4.362 4.480 0.001 0.000 0.262 170 M C 1.829 178.219 176.300 0.149 0.000 1.063 170 M CA 1.899 57.262 55.300 0.105 0.000 1.097 170 M CB -0.573 32.030 32.600 0.004 0.000 1.382 170 M HN 0.298 nan 8.290 nan 0.000 0.413 171 G N -1.544 107.351 108.800 0.159 0.000 2.920 171 G HA2 0.163 4.124 3.960 0.001 0.000 0.208 171 G HA3 0.163 4.124 3.960 0.001 0.000 0.208 171 G C 1.081 176.059 174.900 0.131 0.000 1.159 171 G CA 0.133 45.309 45.100 0.128 0.000 0.784 171 G HN 0.327 nan 8.290 nan 0.000 0.535 172 V N -0.678 119.349 119.914 0.190 0.000 3.029 172 V HA 0.173 4.294 4.120 0.001 0.000 0.230 172 V C 0.468 176.678 176.094 0.194 0.000 1.254 172 V CA 0.330 62.740 62.300 0.182 0.000 1.276 172 V CB 1.040 33.024 31.823 0.269 0.000 1.080 172 V HN -0.038 nan 8.190 nan 0.000 0.495 173 V N 3.314 123.377 119.914 0.250 0.000 2.293 173 V HA 0.397 4.518 4.120 0.001 0.000 0.275 173 V C -2.623 173.673 176.094 0.336 0.000 1.021 173 V CA -1.843 60.603 62.300 0.243 0.000 0.815 173 V CB 0.870 32.803 31.823 0.183 0.000 1.025 173 V HN 0.327 nan 8.190 nan 0.000 0.448 174 P HA 0.109 nan 4.420 nan 0.000 0.265 174 P C -0.393 177.092 177.300 0.309 0.000 1.193 174 P CA -0.013 63.230 63.100 0.238 0.000 0.765 174 P CB 0.639 32.453 31.700 0.189 0.000 0.823 175 L N 3.599 124.900 121.223 0.130 0.000 2.270 175 L HA 0.234 4.575 4.340 0.001 0.000 0.286 175 L C 0.709 177.740 176.870 0.267 0.000 1.059 175 L CA -0.538 54.243 54.840 -0.097 0.000 0.839 175 L CB -0.009 41.645 42.059 -0.675 0.000 1.221 175 L HN 0.391 nan 8.230 nan 0.000 0.431 176 E N 3.572 124.016 120.200 0.406 0.000 2.338 176 E HA 0.027 4.378 4.350 0.001 0.000 0.272 176 E C 0.109 176.929 176.600 0.366 0.000 1.029 176 E CA -0.386 56.215 56.400 0.336 0.000 0.872 176 E CB 1.352 31.197 29.700 0.240 0.000 1.015 176 E HN 0.719 nan 8.360 nan 0.000 0.417 177 Q N 2.823 122.662 119.800 0.064 0.000 2.163 177 Q HA -0.087 4.254 4.340 0.001 0.000 0.198 177 Q C 1.559 177.502 176.000 -0.094 0.000 0.954 177 Q CA 1.199 56.843 55.803 -0.265 0.000 0.851 177 Q CB 0.112 28.392 28.738 -0.763 0.000 0.928 177 Q HN 0.740 nan 8.270 nan 0.000 0.459 178 S N 0.743 116.406 115.700 -0.062 0.000 2.419 178 S HA -0.149 4.322 4.470 0.001 0.000 0.235 178 S C 1.669 176.237 174.600 -0.052 0.000 1.019 178 S CA 1.361 59.532 58.200 -0.049 0.000 0.982 178 S CB -0.065 63.113 63.200 -0.037 0.000 0.789 178 S HN 0.267 nan 8.310 nan 0.000 0.490 179 K N 0.232 120.578 120.400 -0.089 0.000 2.186 179 K HA 0.044 4.364 4.320 0.001 0.000 0.202 179 K C 0.186 176.553 176.600 -0.388 0.000 1.052 179 K CA 0.688 56.800 56.287 -0.292 0.000 0.965 179 K CB 0.238 32.451 32.500 -0.477 0.000 0.746 179 K HN 0.428 nan 8.250 nan 0.000 0.457 180 H N -0.052 119.103 119.070 0.142 0.000 2.317 180 H HA 0.163 4.720 4.556 0.002 0.000 0.231 180 H C -2.205 173.260 175.328 0.230 0.000 1.442 180 H CA -1.768 54.381 56.048 0.169 0.000 1.336 180 H CB 0.971 30.837 29.762 0.174 0.000 1.533 180 H HN 0.165 nan 8.280 nan 0.000 0.522 181 P HA -0.138 nan 4.420 nan 0.000 0.217 181 P C 1.503 178.910 177.300 0.179 0.000 1.150 181 P CA 0.911 64.113 63.100 0.170 0.000 0.832 181 P CB 0.496 32.239 31.700 0.072 0.000 0.787 182 R N -0.541 120.039 120.500 0.133 0.000 2.075 182 R HA -0.003 4.338 4.340 0.001 0.000 0.232 182 R C 2.655 179.043 176.300 0.147 0.000 1.126 182 R CA 1.078 57.233 56.100 0.091 0.000 0.963 182 R CB -0.814 29.500 30.300 0.023 0.000 0.858 182 R HN 0.204 nan 8.270 nan 0.000 0.435 183 I N -0.676 119.997 120.570 0.172 0.000 2.179 183 I HA -0.300 3.871 4.170 0.001 0.000 0.242 183 I C 1.732 177.985 176.117 0.225 0.000 1.088 183 I CA 1.343 62.761 61.300 0.197 0.000 1.357 183 I CB -0.242 37.791 38.000 0.056 0.000 1.051 183 I HN 0.141 nan 8.210 nan 0.000 0.409 184 Y N 0.740 121.135 120.300 0.158 0.000 2.128 184 Y HA -0.295 4.256 4.550 0.002 0.000 0.284 184 Y C 2.635 178.572 175.900 0.061 0.000 1.154 184 Y CA 1.692 59.844 58.100 0.087 0.000 1.149 184 Y CB -0.709 37.788 38.460 0.060 0.000 0.976 184 Y HN 0.142 nan 8.280 nan 0.000 0.505 185 A N -0.993 121.957 122.820 0.216 0.000 1.933 185 A HA -0.255 4.066 4.320 0.001 0.000 0.218 185 A C 2.005 179.639 177.584 0.083 0.000 1.175 185 A CA 1.683 53.787 52.037 0.112 0.000 0.628 185 A CB -1.333 17.717 19.000 0.083 0.000 0.814 185 A HN 0.759 nan 8.150 nan 0.000 0.444 186 W N 0.550 121.797 121.300 -0.088 0.000 2.407 186 W HA -0.070 4.591 4.660 0.001 0.000 0.305 186 W C 1.666 178.117 176.519 -0.113 0.000 1.196 186 W CA 1.572 58.836 57.345 -0.136 0.000 1.311 186 W CB -0.339 29.056 29.460 -0.108 0.000 1.135 186 W HN 0.268 nan 8.180 nan 0.000 0.514 187 I N 1.264 121.693 120.570 -0.234 0.000 2.113 187 I HA -0.408 3.763 4.170 0.001 0.000 0.242 187 I C 2.233 178.108 176.117 -0.403 0.000 1.064 187 I CA 2.073 63.081 61.300 -0.487 0.000 1.320 187 I CB -0.821 36.989 38.000 -0.317 0.000 1.028 187 I HN -0.032 nan 8.210 nan 0.000 0.406 188 D N 0.702 120.983 120.400 -0.198 0.000 2.116 188 D HA -0.204 4.437 4.640 0.001 0.000 0.193 188 D C 2.325 178.503 176.300 -0.202 0.000 0.998 188 D CA 1.372 55.278 54.000 -0.156 0.000 0.836 188 D CB -0.347 40.423 40.800 -0.050 0.000 0.951 188 D HN 0.320 nan 8.370 nan 0.000 0.449 189 R N -0.039 120.340 120.500 -0.201 0.000 2.139 189 R HA -0.074 4.267 4.340 0.001 0.000 0.243 189 R C 2.473 178.666 176.300 -0.178 0.000 1.145 189 R CA 0.652 56.654 56.100 -0.163 0.000 0.976 189 R CB -0.214 29.967 30.300 -0.197 0.000 0.866 189 R HN 0.244 nan 8.270 nan 0.000 0.449 190 L N 0.220 121.209 121.223 -0.391 0.000 2.179 190 L HA -0.083 4.258 4.340 0.001 0.000 0.208 190 L C 1.862 178.282 176.870 -0.750 0.000 1.096 190 L CA 1.030 55.578 54.840 -0.488 0.000 0.779 190 L CB -0.104 41.570 42.059 -0.642 0.000 0.922 190 L HN 0.065 nan 8.230 nan 0.000 0.443 191 K N -0.081 119.849 120.400 -0.784 0.000 2.486 191 K HA -0.092 4.229 4.320 0.001 0.000 0.194 191 K C 1.404 177.842 176.600 -0.269 0.000 1.033 191 K CA 0.501 56.393 56.287 -0.659 0.000 1.004 191 K CB 0.093 32.336 32.500 -0.428 0.000 0.798 191 K HN 0.379 nan 8.250 nan 0.000 0.495 192 Q N 0.565 120.233 119.800 -0.221 0.000 2.280 192 Q HA 0.152 4.492 4.340 0.001 0.000 0.202 192 Q C -0.377 175.555 176.000 -0.114 0.000 0.903 192 Q CA -0.062 55.670 55.803 -0.118 0.000 0.948 192 Q CB 0.257 28.947 28.738 -0.079 0.000 1.058 192 Q HN 0.194 nan 8.270 nan 0.000 0.493 193 L N 0.573 121.692 121.223 -0.175 0.000 2.325 193 L HA 0.264 4.605 4.340 0.001 0.000 0.279 193 L C -1.633 175.089 176.870 -0.246 0.000 1.054 193 L CA -1.887 52.776 54.840 -0.296 0.000 0.804 193 L CB 0.907 42.594 42.059 -0.620 0.000 1.200 193 L HN -0.067 nan 8.230 nan 0.000 0.436 194 P HA -0.123 nan 4.420 nan 0.000 0.222 194 P C 0.674 177.976 177.300 0.003 0.000 1.153 194 P CA 1.029 64.100 63.100 -0.048 0.000 0.798 194 P CB 0.001 31.716 31.700 0.025 0.000 0.796 195 Y N -3.946 116.379 120.300 0.043 0.000 2.466 195 Y HA 0.242 4.793 4.550 0.001 0.000 0.272 195 Y C 2.137 178.032 175.900 -0.007 0.000 1.169 195 Y CA -1.146 56.954 58.100 -0.001 0.000 1.285 195 Y CB -1.541 36.899 38.460 -0.033 0.000 1.078 195 Y HN -0.169 nan 8.280 nan 0.000 0.523 196 Y N 2.072 122.251 120.300 -0.203 0.000 2.097 196 Y HA -0.220 4.331 4.550 0.001 0.000 0.282 196 Y C 2.347 178.227 175.900 -0.032 0.000 1.152 196 Y CA 2.387 60.406 58.100 -0.134 0.000 1.136 196 Y CB -0.132 38.218 38.460 -0.184 0.000 0.975 196 Y HN 0.241 nan 8.280 nan 0.000 0.498 197 E N 0.498 120.655 120.200 -0.071 0.000 2.152 197 E HA -0.167 4.184 4.350 0.001 0.000 0.192 197 E C 2.087 178.622 176.600 -0.107 0.000 0.983 197 E CA 1.426 57.763 56.400 -0.106 0.000 0.818 197 E CB -0.293 29.437 29.700 0.050 0.000 0.758 197 E HN 0.734 nan 8.360 nan 0.000 0.467 198 E N -0.269 119.899 120.200 -0.052 0.000 2.006 198 E HA -0.129 4.222 4.350 0.001 0.000 0.192 198 E C 1.881 178.481 176.600 -0.001 0.000 0.993 198 E CA 1.483 57.865 56.400 -0.030 0.000 0.808 198 E CB -0.396 29.297 29.700 -0.012 0.000 0.764 198 E HN 0.189 nan 8.360 nan 0.000 0.449 199 A N -0.442 122.372 122.820 -0.009 0.000 2.016 199 A HA -0.010 4.311 4.320 0.001 0.000 0.217 199 A C 1.838 179.409 177.584 -0.021 0.000 1.162 199 A CA 1.573 53.624 52.037 0.024 0.000 0.662 199 A CB -0.422 18.556 19.000 -0.036 0.000 0.812 199 A HN 0.423 nan 8.150 nan 0.000 0.450 200 N N -2.278 116.271 118.700 -0.251 0.000 2.979 200 N HA 0.134 4.875 4.740 0.001 0.000 0.247 200 N C 1.772 177.018 175.510 -0.439 0.000 1.012 200 N CA 0.994 53.800 53.050 -0.407 0.000 1.061 200 N CB -0.486 37.675 38.487 -0.544 0.000 1.677 200 N HN 0.103 nan 8.380 nan 0.000 0.558 201 G N -0.152 108.220 108.800 -0.713 0.000 2.514 201 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 201 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 201 G C 1.440 176.259 174.900 -0.135 0.000 1.198 201 G CA 1.303 46.150 45.100 -0.422 0.000 0.780 201 G HN 0.459 nan 8.290 nan 0.000 0.565 202 G N 0.745 109.497 108.800 -0.080 0.000 2.505 202 G HA2 -0.034 3.927 3.960 0.001 0.000 0.220 202 G HA3 -0.034 3.927 3.960 0.001 0.000 0.220 202 G C 1.771 176.661 174.900 -0.016 0.000 1.145 202 G CA 1.520 46.616 45.100 -0.006 0.000 0.761 202 G HN 0.725 nan 8.290 nan 0.000 0.571 203 G N 0.343 109.088 108.800 -0.093 0.000 2.448 203 G HA2 0.174 4.135 3.960 0.001 0.000 0.218 203 G HA3 0.174 4.135 3.960 0.001 0.000 0.218 203 G C 1.666 176.481 174.900 -0.141 0.000 1.135 203 G CA 1.287 46.257 45.100 -0.217 0.000 0.784 203 G HN 0.607 nan 8.290 nan 0.000 0.543 204 G N 0.388 109.119 108.800 -0.114 0.000 2.404 204 G HA2 -0.117 3.844 3.960 0.001 0.000 0.214 204 G HA3 -0.117 3.844 3.960 0.001 0.000 0.214 204 G C 1.794 176.715 174.900 0.034 0.000 1.189 204 G CA 1.608 46.696 45.100 -0.019 0.000 0.789 204 G HN 0.311 nan 8.290 nan 0.000 0.533 205 T N 1.441 116.008 114.554 0.022 0.000 2.665 205 T HA -0.138 4.213 4.350 0.001 0.000 0.268 205 T C 1.959 176.680 174.700 0.035 0.000 1.035 205 T CA 1.771 63.894 62.100 0.039 0.000 1.151 205 T CB -0.323 68.567 68.868 0.036 0.000 0.862 205 T HN 0.261 nan 8.240 nan 0.000 0.438 206 D N 0.614 121.025 120.400 0.018 0.000 2.224 206 D HA 0.024 4.665 4.640 0.001 0.000 0.205 206 D C 1.984 178.301 176.300 0.029 0.000 0.965 206 D CA 0.228 54.240 54.000 0.020 0.000 0.852 206 D CB -0.445 40.357 40.800 0.003 0.000 0.947 206 D HN 0.208 nan 8.370 nan 0.000 0.494 207 L N 1.470 122.707 121.223 0.024 0.000 2.017 207 L HA -0.012 4.329 4.340 0.001 0.000 0.208 207 L C 2.241 179.108 176.870 -0.005 0.000 1.073 207 L CA 1.941 56.810 54.840 0.049 0.000 0.745 207 L CB -1.054 41.078 42.059 0.121 0.000 0.894 207 L HN 0.070 nan 8.230 nan 0.000 0.432 208 G N -0.717 108.107 108.800 0.039 0.000 2.491 208 G HA2 -0.345 3.616 3.960 0.001 0.000 0.218 208 G HA3 -0.345 3.616 3.960 0.001 0.000 0.218 208 G C 1.722 176.591 174.900 -0.051 0.000 1.180 208 G CA 1.163 46.264 45.100 0.001 0.000 0.774 208 G HN 0.414 nan 8.290 nan 0.000 0.562 209 K N -0.689 119.716 120.400 0.007 0.000 2.026 209 K HA -0.001 4.320 4.320 0.001 0.000 0.208 209 K C 2.147 178.756 176.600 0.016 0.000 1.048 209 K CA 1.083 57.379 56.287 0.015 0.000 0.929 209 K CB -0.366 32.160 32.500 0.044 0.000 0.713 209 K HN 0.264 nan 8.250 nan 0.000 0.439 210 F N 1.035 120.907 119.950 -0.130 0.000 2.269 210 F HA -0.194 4.333 4.527 0.001 0.000 0.301 210 F C 1.740 177.410 175.800 -0.218 0.000 1.082 210 F CA 0.896 58.803 58.000 -0.154 0.000 1.360 210 F CB -0.057 38.854 39.000 -0.149 0.000 1.041 210 F HN -0.238 nan 8.300 nan 0.000 0.512 211 V N 0.271 119.999 119.914 -0.310 0.000 2.255 211 V HA -0.279 3.842 4.120 0.001 0.000 0.243 211 V C 2.470 178.361 176.094 -0.338 0.000 1.038 211 V CA 1.854 63.876 62.300 -0.464 0.000 1.008 211 V CB -0.696 30.699 31.823 -0.713 0.000 0.645 211 V HN 0.280 nan 8.190 nan 0.000 0.449 212 L N 0.380 121.469 121.223 -0.223 0.000 2.051 212 L HA -0.254 4.087 4.340 0.001 0.000 0.214 212 L C 2.710 179.484 176.870 -0.160 0.000 1.076 212 L CA 1.884 56.638 54.840 -0.145 0.000 0.758 212 L CB -0.947 41.066 42.059 -0.078 0.000 0.890 212 L HN 0.398 nan 8.230 nan 0.000 0.433 213 A N 0.188 122.897 122.820 -0.186 0.000 1.930 213 A HA -0.239 4.082 4.320 0.001 0.000 0.217 213 A C 2.335 179.761 177.584 -0.264 0.000 1.175 213 A CA 2.016 53.943 52.037 -0.183 0.000 0.627 213 A CB -0.361 18.557 19.000 -0.136 0.000 0.815 213 A HN 0.304 nan 8.150 nan 0.000 0.443 214 K N 0.163 120.302 120.400 -0.434 0.000 2.296 214 K HA -0.001 4.320 4.320 0.001 0.000 0.200 214 K C 1.876 178.301 176.600 -0.291 0.000 1.048 214 K CA 1.418 57.425 56.287 -0.467 0.000 0.966 214 K CB -0.147 31.879 32.500 -0.790 0.000 0.754 214 K HN 0.429 nan 8.250 nan 0.000 0.466 215 K N 1.264 121.520 120.400 -0.240 0.000 1.985 215 K HA -0.115 4.206 4.320 0.001 0.000 0.210 215 K C 0.105 176.638 176.600 -0.111 0.000 1.047 215 K CA 1.491 57.688 56.287 -0.151 0.000 0.932 215 K CB -0.083 32.344 32.500 -0.121 0.000 0.716 215 K HN 0.180 nan 8.250 nan 0.000 0.439 216 E N 1.754 121.891 120.200 -0.105 0.000 3.619 216 E HA -0.134 4.217 4.350 0.001 0.000 0.269 216 E C -0.562 175.987 176.600 -0.085 0.000 1.087 216 E CA 0.185 56.537 56.400 -0.080 0.000 1.113 216 E CB -0.123 29.534 29.700 -0.072 0.000 1.004 216 E HN 0.220 nan 8.360 nan 0.000 0.431 217 E N 1.288 121.442 120.200 -0.077 0.000 3.385 217 E HA 0.132 4.483 4.350 0.001 0.000 0.206 217 E C -0.366 176.211 176.600 -0.037 0.000 0.997 217 E CA -0.276 56.088 56.400 -0.060 0.000 1.278 217 E CB 0.069 29.726 29.700 -0.071 0.000 1.165 217 E HN 0.298 nan 8.360 nan 0.000 0.452 218 N N 0.000 118.681 118.700 -0.032 0.000 1.763 218 N HA 0.000 4.741 4.740 0.001 0.000 0.220 218 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 218 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667