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 2fb1_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKNYYSSNP TFYLGIDCII FGFNEGEISL LLLKRNFEPA XGEWSLXGGF DATA SEQUENCE VQKDESVDDA AKRVLAELTG LENVYXEQVG AFGAIDRDPG ERVVSIAYYA DATA SEQUENCE LININEYDRE LVQKHNAYWV NINELPALIF DHPEXVDKAR EXXKQKASVE DATA SEQUENCE PIGFNLLPKL FTLSQLQSLY EAIYGEPXDK RNFRKRVAEX DFIEKTDKID DATA SEQUENCE KLGSKRGAAL YKFNGKAYRK DPXFKL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.596 177.584 0.021 0.000 1.274 0 A CA 0.000 52.044 52.037 0.011 0.000 0.836 0 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 N N 1.265 120.025 118.700 0.100 0.000 2.644 3 N HA 0.084 4.826 4.740 0.003 0.000 0.313 3 N C -0.097 175.462 175.510 0.082 0.000 1.863 3 N CA -0.143 52.966 53.050 0.099 0.000 0.918 3 N CB 0.530 39.050 38.487 0.055 0.000 1.320 3 N HN 0.236 nan 8.380 nan 0.000 0.490 4 Y N 0.400 120.664 120.300 -0.060 0.000 2.293 4 Y HA -0.136 4.416 4.550 0.003 0.000 0.291 4 Y C 0.939 176.683 175.900 -0.259 0.000 1.137 4 Y CA 1.621 59.598 58.100 -0.204 0.000 1.202 4 Y CB 0.132 38.377 38.460 -0.359 0.000 0.990 4 Y HN 0.103 nan 8.280 nan 0.000 0.537 5 Y N -0.850 119.444 120.300 -0.009 0.000 2.301 5 Y HA -0.044 4.508 4.550 0.003 0.000 0.295 5 Y C 2.808 178.653 175.900 -0.092 0.000 1.126 5 Y CA 1.235 59.281 58.100 -0.090 0.000 1.154 5 Y CB -0.769 37.711 38.460 0.032 0.000 1.075 5 Y HN 0.147 nan 8.280 nan 0.000 0.534 6 S N -0.718 115.057 115.700 0.125 0.000 2.561 6 S HA -0.072 4.400 4.470 0.003 0.000 0.225 6 S C 1.581 176.178 174.600 -0.004 0.000 0.977 6 S CA 0.571 58.802 58.200 0.052 0.000 0.926 6 S CB -0.758 62.476 63.200 0.057 0.000 0.769 6 S HN 0.374 nan 8.310 nan 0.000 0.533 7 S N 1.506 117.189 115.700 -0.028 0.000 2.607 7 S HA 0.151 4.622 4.470 0.003 0.000 0.224 7 S C 0.436 174.999 174.600 -0.062 0.000 0.969 7 S CA -0.417 57.755 58.200 -0.046 0.000 0.927 7 S CB -0.419 62.750 63.200 -0.053 0.000 0.772 7 S HN 0.471 nan 8.310 nan 0.000 0.533 8 N N 2.914 121.575 118.700 -0.065 0.000 2.430 8 N HA 0.485 5.227 4.740 0.003 0.000 0.298 8 N C -2.704 172.758 175.510 -0.080 0.000 1.130 8 N CA -1.251 51.763 53.050 -0.060 0.000 0.894 8 N CB 1.220 39.673 38.487 -0.056 0.000 1.209 8 N HN 0.208 nan 8.380 nan 0.000 0.503 9 P HA 0.241 nan 4.420 nan 0.000 0.278 9 P C -0.518 176.552 177.300 -0.383 0.000 1.266 9 P CA -0.238 62.688 63.100 -0.291 0.000 0.807 9 P CB 0.648 32.099 31.700 -0.414 0.000 1.094 10 T N -2.335 111.910 114.554 -0.515 0.000 2.924 10 T HA 0.749 5.101 4.350 0.003 0.000 0.291 10 T C -0.766 173.534 174.700 -0.668 0.000 1.045 10 T CA -0.550 61.311 62.100 -0.398 0.000 1.015 10 T CB 0.796 69.544 68.868 -0.199 0.000 1.103 10 T HN 0.195 nan 8.240 nan 0.000 0.496 11 F N -0.318 119.559 119.950 -0.122 0.000 2.588 11 F HA 0.536 5.065 4.527 0.003 0.000 0.314 11 F C -0.633 175.093 175.800 -0.123 0.000 1.069 11 F CA -1.536 56.380 58.000 -0.140 0.000 0.931 11 F CB 1.212 40.203 39.000 -0.015 0.000 1.260 11 F HN 0.537 nan 8.300 nan 0.000 0.465 12 Y N 2.371 122.817 120.300 0.243 0.000 2.610 12 Y HA 0.236 4.788 4.550 0.003 0.000 0.332 12 Y C 0.195 176.288 175.900 0.323 0.000 1.201 12 Y CA -0.108 58.134 58.100 0.236 0.000 1.465 12 Y CB 0.099 38.683 38.460 0.208 0.000 1.283 12 Y HN 0.311 nan 8.280 nan 0.000 0.563 13 L N 3.851 125.375 121.223 0.502 0.000 2.295 13 L HA 0.484 4.826 4.340 0.003 0.000 0.281 13 L C 0.673 177.754 176.870 0.351 0.000 1.018 13 L CA -0.545 54.505 54.840 0.350 0.000 0.841 13 L CB 0.929 43.135 42.059 0.244 0.000 1.218 13 L HN 0.840 nan 8.230 nan 0.000 0.424 14 G N 4.503 113.431 108.800 0.213 0.000 2.448 14 G HA2 0.549 4.511 3.960 0.003 0.000 0.285 14 G HA3 0.549 4.511 3.960 0.003 0.000 0.285 14 G C -0.461 174.420 174.900 -0.031 0.000 1.176 14 G CA -0.455 44.597 45.100 -0.080 0.000 0.852 14 G HN 0.307 nan 8.290 nan 0.000 0.530 15 I N 1.107 121.595 120.570 -0.138 0.000 2.474 15 I HA 0.418 4.590 4.170 0.003 0.000 0.294 15 I C -0.892 175.178 176.117 -0.078 0.000 1.005 15 I CA -0.629 60.651 61.300 -0.035 0.000 1.113 15 I CB 1.936 39.902 38.000 -0.056 0.000 1.289 15 I HN 0.341 nan 8.210 nan 0.000 0.436 16 D N 4.756 125.144 120.400 -0.020 0.000 2.879 16 D HA 0.364 5.006 4.640 0.003 0.000 0.236 16 D C -1.314 174.951 176.300 -0.059 0.000 1.171 16 D CA -0.016 53.920 54.000 -0.107 0.000 0.868 16 D CB 2.724 43.379 40.800 -0.242 0.000 1.598 16 D HN 0.391 nan 8.370 nan 0.000 0.497 17 C N 2.424 121.666 119.300 -0.097 0.000 2.319 17 C HA 0.492 4.954 4.460 0.003 0.000 0.323 17 C C 0.168 175.089 174.990 -0.115 0.000 1.277 17 C CA -0.777 58.210 59.018 -0.052 0.000 1.517 17 C CB -0.277 27.426 27.740 -0.061 0.000 2.206 17 C HN 0.428 nan 8.230 nan 0.000 0.486 18 I N 4.363 124.884 120.570 -0.082 0.000 2.322 18 I HA 0.292 4.463 4.170 0.003 0.000 0.292 18 I C 0.106 176.070 176.117 -0.255 0.000 1.060 18 I CA 0.398 61.565 61.300 -0.222 0.000 1.309 18 I CB 0.053 37.920 38.000 -0.222 0.000 1.415 18 I HN 0.475 nan 8.210 nan 0.000 0.492 19 I N 7.013 127.398 120.570 -0.308 0.000 2.328 19 I HA 0.308 4.480 4.170 0.003 0.000 0.287 19 I C -0.570 175.482 176.117 -0.108 0.000 1.012 19 I CA -0.391 60.818 61.300 -0.152 0.000 1.195 19 I CB 0.334 38.233 38.000 -0.168 0.000 1.350 19 I HN 0.252 nan 8.210 nan 0.000 0.464 20 F N 4.091 124.164 119.950 0.204 0.000 2.404 20 F HA 0.655 5.184 4.527 0.003 0.000 0.345 20 F C 1.009 176.984 175.800 0.291 0.000 1.110 20 F CA -0.324 57.806 58.000 0.216 0.000 1.130 20 F CB 1.516 40.562 39.000 0.077 0.000 1.129 20 F HN 0.398 nan 8.300 nan 0.000 0.500 21 G N 2.227 111.299 108.800 0.454 0.000 2.574 21 G HA2 0.632 4.594 3.960 0.003 0.000 0.299 21 G HA3 0.632 4.594 3.960 0.003 0.000 0.299 21 G C -2.367 172.550 174.900 0.028 0.000 1.298 21 G CA -0.645 44.461 45.100 0.009 0.000 0.952 21 G HN 0.459 nan 8.290 nan 0.000 0.477 22 F N 1.836 121.661 119.950 -0.208 0.000 2.561 22 F HA 0.697 5.227 4.527 0.004 0.000 0.313 22 F C -0.895 174.790 175.800 -0.192 0.000 1.126 22 F CA -1.014 56.880 58.000 -0.177 0.000 0.918 22 F CB 2.140 41.040 39.000 -0.166 0.000 1.199 22 F HN 0.557 nan 8.300 nan 0.000 0.444 23 N N 4.457 122.464 118.700 -1.155 0.000 2.521 23 N HA 0.145 4.887 4.740 0.003 0.000 0.269 23 N C -1.491 173.544 175.510 -0.790 0.000 1.079 23 N CA -0.348 52.186 53.050 -0.860 0.000 0.980 23 N CB 1.602 39.798 38.487 -0.485 0.000 1.667 23 N HN 0.718 nan 8.380 nan 0.000 0.498 24 E N 2.243 122.081 120.200 -0.604 0.000 2.228 24 E HA -0.214 4.137 4.350 0.003 0.000 0.213 24 E C 0.949 177.366 176.600 -0.305 0.000 1.282 24 E CA 1.626 57.823 56.400 -0.338 0.000 0.707 24 E CB -1.769 27.806 29.700 -0.207 0.000 1.150 24 E HN 1.132 nan 8.360 nan 0.000 0.362 25 G N -0.459 108.124 108.800 -0.362 0.000 2.205 25 G HA2 -0.355 3.607 3.960 0.003 0.000 0.261 25 G HA3 -0.355 3.607 3.960 0.003 0.000 0.261 25 G C 0.129 175.055 174.900 0.043 0.000 0.980 25 G CA 0.714 45.803 45.100 -0.019 0.000 0.632 25 G HN 0.398 nan 8.290 nan 0.000 0.533 26 E N -0.445 119.652 120.200 -0.171 0.000 2.227 26 E HA 0.684 5.036 4.350 0.003 0.000 0.268 26 E C -0.151 176.470 176.600 0.036 0.000 0.907 26 E CA -0.940 55.438 56.400 -0.038 0.000 0.786 26 E CB 1.963 31.617 29.700 -0.077 0.000 1.191 26 E HN 0.282 nan 8.360 nan 0.000 0.411 27 I N 1.829 122.477 120.570 0.131 0.000 2.365 27 I HA 0.211 4.383 4.170 0.003 0.000 0.291 27 I C -0.257 175.941 176.117 0.135 0.000 1.004 27 I CA 0.055 61.455 61.300 0.166 0.000 1.311 27 I CB 1.183 39.274 38.000 0.151 0.000 1.401 27 I HN 0.383 nan 8.210 nan 0.000 0.491 28 S N 6.270 122.076 115.700 0.177 0.000 2.599 28 S HA 0.660 5.132 4.470 0.003 0.000 0.287 28 S C -0.622 174.218 174.600 0.400 0.000 1.105 28 S CA -0.764 57.587 58.200 0.251 0.000 0.899 28 S CB 1.954 65.316 63.200 0.270 0.000 1.100 28 S HN 0.328 nan 8.310 nan 0.000 0.482 29 L N 1.779 123.151 121.223 0.247 0.000 2.325 29 L HA 0.518 4.860 4.340 0.003 0.000 0.278 29 L C -0.668 176.114 176.870 -0.147 0.000 1.023 29 L CA -0.754 54.101 54.840 0.025 0.000 0.811 29 L CB 1.144 43.121 42.059 -0.136 0.000 1.249 29 L HN 0.429 nan 8.230 nan 0.000 0.431 30 L N 4.601 125.480 121.223 -0.574 0.000 2.295 30 L HA 0.419 4.761 4.340 0.003 0.000 0.288 30 L C -0.666 175.964 176.870 -0.399 0.000 1.079 30 L CA -0.227 54.064 54.840 -0.915 0.000 0.830 30 L CB 0.546 41.814 42.059 -1.318 0.000 1.200 30 L HN 0.503 nan 8.230 nan 0.000 0.438 31 L N 4.832 125.956 121.223 -0.164 0.000 2.330 31 L HA 0.525 4.867 4.340 0.003 0.000 0.271 31 L C -0.441 176.502 176.870 0.122 0.000 1.013 31 L CA -0.829 54.044 54.840 0.056 0.000 0.816 31 L CB 2.092 44.309 42.059 0.263 0.000 1.287 31 L HN 0.445 nan 8.230 nan 0.000 0.435 32 L N 1.963 123.233 121.223 0.079 0.000 2.292 32 L HA 0.385 4.727 4.340 0.003 0.000 0.284 32 L C 0.005 176.740 176.870 -0.224 0.000 1.065 32 L CA -0.387 54.441 54.840 -0.020 0.000 0.806 32 L CB 1.215 43.277 42.059 0.005 0.000 1.175 32 L HN 0.509 nan 8.230 nan 0.000 0.431 33 K N 4.586 124.686 120.400 -0.500 0.000 2.300 33 K HA 0.272 4.594 4.320 0.003 0.000 0.264 33 K C -0.307 175.987 176.600 -0.510 0.000 1.083 33 K CA -0.606 55.104 56.287 -0.963 0.000 0.958 33 K CB 0.431 32.113 32.500 -1.363 0.000 1.318 33 K HN 0.462 nan 8.250 nan 0.000 0.448 34 R N 2.891 123.088 120.500 -0.504 0.000 2.486 34 R HA -0.076 4.266 4.340 0.003 0.000 0.303 34 R C 0.593 176.655 176.300 -0.396 0.000 0.958 34 R CA 0.545 56.323 56.100 -0.536 0.000 1.077 34 R CB -0.027 29.770 30.300 -0.838 0.000 0.921 34 R HN 0.789 nan 8.270 nan 0.000 0.406 35 N N 3.142 121.722 118.700 -0.201 0.000 2.276 35 N HA 0.018 4.759 4.740 0.003 0.000 0.212 35 N C -0.620 174.909 175.510 0.033 0.000 1.127 35 N CA -0.299 52.706 53.050 -0.075 0.000 0.834 35 N CB 0.266 38.749 38.487 -0.006 0.000 1.014 35 N HN 0.348 nan 8.380 nan 0.000 0.491 36 F N -1.316 118.588 119.950 -0.077 0.000 2.629 36 F HA 0.682 5.210 4.527 0.003 0.000 0.316 36 F C -0.449 175.325 175.800 -0.044 0.000 1.081 36 F CA -1.684 56.283 58.000 -0.054 0.000 0.954 36 F CB 1.082 40.057 39.000 -0.042 0.000 1.337 36 F HN -0.297 nan 8.300 nan 0.000 0.474 37 E N 2.285 122.559 120.200 0.123 0.000 2.277 37 E HA 0.526 4.878 4.350 0.003 0.000 0.274 37 E C -2.521 174.216 176.600 0.228 0.000 1.022 37 E CA -2.241 54.190 56.400 0.050 0.000 0.853 37 E CB 0.898 30.631 29.700 0.054 0.000 1.086 37 E HN 0.532 nan 8.360 nan 0.000 0.397 38 P HA 0.395 nan 4.420 nan 0.000 0.276 38 P C -0.855 176.392 177.300 -0.089 0.000 1.244 38 P CA -0.167 62.974 63.100 0.068 0.000 0.801 38 P CB 0.940 32.752 31.700 0.186 0.000 1.006 42 E N -0.532 119.476 120.200 -0.321 0.000 2.232 42 E HA 0.542 4.894 4.350 0.003 0.000 0.264 42 E C -1.016 175.375 176.600 -0.349 0.000 0.973 42 E CA -1.062 55.184 56.400 -0.257 0.000 0.849 42 E CB 1.563 31.161 29.700 -0.169 0.000 1.198 42 E HN 0.222 nan 8.360 nan 0.000 0.407 43 W N 1.417 122.616 121.300 -0.168 0.000 2.315 43 W HA 0.362 5.024 4.660 0.002 0.000 0.316 43 W C 0.252 176.672 176.519 -0.165 0.000 1.211 43 W CA -0.011 57.250 57.345 -0.139 0.000 1.201 43 W CB 1.220 30.620 29.460 -0.101 0.000 1.184 43 W HN 0.430 nan 8.180 nan 0.000 0.544 44 S N 1.843 117.607 115.700 0.107 0.000 2.625 44 S HA 0.655 5.127 4.470 0.003 0.000 0.271 44 S C -0.783 173.909 174.600 0.153 0.000 1.161 44 S CA -1.093 57.181 58.200 0.124 0.000 0.820 44 S CB 0.648 63.831 63.200 -0.027 0.000 1.137 44 S HN 0.386 nan 8.310 nan 0.000 0.470 48 G N -1.910 106.732 108.800 -0.263 0.000 2.340 48 G HA2 0.646 4.608 3.960 0.003 0.000 0.299 48 G HA3 0.646 4.608 3.960 0.003 0.000 0.299 48 G C -2.200 172.441 174.900 -0.431 0.000 1.291 48 G CA -0.649 44.316 45.100 -0.224 0.000 0.841 48 G HN 0.845 nan 8.290 nan 0.000 0.500 49 F N -0.200 119.761 119.950 0.019 0.000 2.569 49 F HA 0.522 5.051 4.527 0.003 0.000 0.312 49 F C 0.538 176.366 175.800 0.045 0.000 1.109 49 F CA -0.845 57.184 58.000 0.050 0.000 0.919 49 F CB 2.468 41.498 39.000 0.050 0.000 1.211 49 F HN 0.295 nan 8.300 nan 0.000 0.446 50 V N 4.080 124.138 119.914 0.240 0.000 2.557 50 V HA -0.002 4.120 4.120 0.003 0.000 0.301 50 V C 0.137 176.325 176.094 0.156 0.000 1.026 50 V CA -0.078 62.315 62.300 0.156 0.000 1.137 50 V CB -0.027 31.883 31.823 0.145 0.000 0.917 50 V HN 0.574 nan 8.190 nan 0.000 0.484 51 Q N 3.607 123.467 119.800 0.100 0.000 2.195 51 Q HA 0.381 4.723 4.340 0.003 0.000 0.250 51 Q C 0.993 177.026 176.000 0.056 0.000 0.988 51 Q CA -0.712 55.138 55.803 0.078 0.000 0.911 51 Q CB 1.174 29.945 28.738 0.055 0.000 1.258 51 Q HN 0.541 nan 8.270 nan 0.000 0.475 52 K N 0.643 121.068 120.400 0.042 0.000 2.097 52 K HA -0.170 4.152 4.320 0.003 0.000 0.206 52 K C 0.857 177.469 176.600 0.020 0.000 1.049 52 K CA 1.685 57.989 56.287 0.027 0.000 0.933 52 K CB 0.138 32.648 32.500 0.016 0.000 0.717 52 K HN 0.584 nan 8.250 nan 0.000 0.442 53 D N 0.604 121.014 120.400 0.018 0.000 2.336 53 D HA -0.081 4.561 4.640 0.003 0.000 0.229 53 D C 0.020 176.327 176.300 0.011 0.000 1.061 53 D CA 0.226 54.232 54.000 0.011 0.000 0.875 53 D CB -0.216 40.589 40.800 0.008 0.000 0.904 53 D HN 0.410 nan 8.370 nan 0.000 0.525 54 E N -0.417 119.793 120.200 0.017 0.000 2.383 54 E HA 0.373 4.725 4.350 0.003 0.000 0.275 54 E C -0.806 175.804 176.600 0.017 0.000 0.918 54 E CA -0.961 55.446 56.400 0.012 0.000 0.764 54 E CB 1.621 31.325 29.700 0.007 0.000 1.252 54 E HN -0.021 nan 8.360 nan 0.000 0.449 55 S N 1.156 116.862 115.700 0.010 0.000 2.600 55 S HA 0.103 4.575 4.470 0.003 0.000 0.265 55 S C 1.270 175.880 174.600 0.017 0.000 1.325 55 S CA -0.359 57.852 58.200 0.017 0.000 1.002 55 S CB 1.228 64.436 63.200 0.012 0.000 0.921 55 S HN 0.451 nan 8.310 nan 0.000 0.554 56 V N 1.360 121.299 119.914 0.043 0.000 2.261 56 V HA -0.172 3.950 4.120 0.003 0.000 0.246 56 V C 2.314 178.405 176.094 -0.004 0.000 1.047 56 V CA 2.348 64.686 62.300 0.064 0.000 1.015 56 V CB -1.106 30.795 31.823 0.131 0.000 0.642 56 V HN 0.866 nan 8.190 nan 0.000 0.446 57 D N 0.147 120.554 120.400 0.013 0.000 2.116 57 D HA -0.189 4.452 4.640 0.003 0.000 0.193 57 D C 1.897 178.083 176.300 -0.190 0.000 0.998 57 D CA 1.644 55.583 54.000 -0.101 0.000 0.836 57 D CB -0.446 40.349 40.800 -0.009 0.000 0.951 57 D HN 0.420 nan 8.370 nan 0.000 0.449 58 D N -0.072 120.269 120.400 -0.099 0.000 2.219 58 D HA -0.031 4.611 4.640 0.003 0.000 0.205 58 D C 1.956 178.190 176.300 -0.110 0.000 0.970 58 D CA 0.925 54.870 54.000 -0.093 0.000 0.851 58 D CB -0.251 40.521 40.800 -0.046 0.000 0.943 58 D HN 0.150 nan 8.370 nan 0.000 0.488 59 A N 1.023 123.780 122.820 -0.106 0.000 1.877 59 A HA -0.083 4.239 4.320 0.003 0.000 0.216 59 A C 2.316 179.793 177.584 -0.178 0.000 1.186 59 A CA 2.160 54.139 52.037 -0.096 0.000 0.620 59 A CB -0.739 18.236 19.000 -0.040 0.000 0.822 59 A HN 0.235 nan 8.150 nan 0.000 0.443 60 A N -0.282 122.332 122.820 -0.343 0.000 1.933 60 A HA -0.152 4.170 4.320 0.003 0.000 0.218 60 A C 2.099 179.492 177.584 -0.318 0.000 1.175 60 A CA 1.792 53.536 52.037 -0.488 0.000 0.628 60 A CB -0.412 17.806 19.000 -1.302 0.000 0.814 60 A HN 0.564 nan 8.150 nan 0.000 0.444 61 K N -0.703 119.541 120.400 -0.260 0.000 2.026 61 K HA -0.174 4.148 4.320 0.003 0.000 0.208 61 K C 2.402 178.936 176.600 -0.110 0.000 1.048 61 K CA 1.588 57.781 56.287 -0.157 0.000 0.929 61 K CB -0.209 32.220 32.500 -0.117 0.000 0.713 61 K HN 0.534 nan 8.250 nan 0.000 0.439 62 R N 1.165 121.605 120.500 -0.100 0.000 2.066 62 R HA -0.113 4.229 4.340 0.003 0.000 0.232 62 R C 2.116 178.371 176.300 -0.075 0.000 1.131 62 R CA 1.201 57.261 56.100 -0.067 0.000 0.955 62 R CB -0.329 29.942 30.300 -0.048 0.000 0.851 62 R HN -0.041 nan 8.270 nan 0.000 0.432 63 V N 1.660 121.516 119.914 -0.096 0.000 2.255 63 V HA -0.281 3.841 4.120 0.003 0.000 0.247 63 V C 2.439 178.458 176.094 -0.125 0.000 1.051 63 V CA 1.930 64.168 62.300 -0.103 0.000 1.018 63 V CB -0.533 31.221 31.823 -0.115 0.000 0.641 63 V HN 0.336 nan 8.190 nan 0.000 0.445 64 L N 0.071 121.220 121.223 -0.123 0.000 2.043 64 L HA -0.221 4.121 4.340 0.003 0.000 0.212 64 L C 2.456 179.270 176.870 -0.094 0.000 1.075 64 L CA 2.337 57.110 54.840 -0.111 0.000 0.752 64 L CB -0.660 41.347 42.059 -0.086 0.000 0.891 64 L HN 0.312 nan 8.230 nan 0.000 0.432 65 A N -1.270 121.507 122.820 -0.072 0.000 1.929 65 A HA -0.196 4.126 4.320 0.003 0.000 0.216 65 A C 2.133 179.684 177.584 -0.054 0.000 1.176 65 A CA 1.504 53.515 52.037 -0.043 0.000 0.628 65 A CB -0.492 18.493 19.000 -0.026 0.000 0.816 65 A HN 0.538 nan 8.150 nan 0.000 0.444 66 E N -0.758 119.397 120.200 -0.075 0.000 2.085 66 E HA -0.218 4.134 4.350 0.003 0.000 0.194 66 E C 1.900 178.384 176.600 -0.193 0.000 0.994 66 E CA 1.381 57.741 56.400 -0.067 0.000 0.801 66 E CB -0.227 29.452 29.700 -0.036 0.000 0.743 66 E HN 0.503 nan 8.360 nan 0.000 0.453 67 L N 0.366 121.385 121.223 -0.340 0.000 2.095 67 L HA -0.076 4.266 4.340 0.003 0.000 0.204 67 L C 2.275 179.020 176.870 -0.209 0.000 1.080 67 L CA 2.230 56.777 54.840 -0.489 0.000 0.759 67 L CB -0.296 41.497 42.059 -0.444 0.000 0.914 67 L HN 0.206 nan 8.230 nan 0.000 0.439 68 T N -5.754 108.738 114.554 -0.103 0.000 2.959 68 T HA 0.346 4.698 4.350 0.003 0.000 0.254 68 T C 1.453 176.199 174.700 0.077 0.000 1.003 68 T CA 0.384 62.492 62.100 0.014 0.000 0.950 68 T CB 0.247 69.126 68.868 0.019 0.000 1.090 68 T HN 0.489 nan 8.240 nan 0.000 0.503 69 G N 1.696 110.515 108.800 0.032 0.000 2.168 69 G HA2 -0.221 3.740 3.960 0.003 0.000 0.263 69 G HA3 -0.221 3.740 3.960 0.003 0.000 0.263 69 G C -0.055 174.876 174.900 0.051 0.000 0.977 69 G CA 0.419 45.544 45.100 0.043 0.000 0.659 69 G HN 0.655 nan 8.290 nan 0.000 0.533 70 L N 0.075 121.332 121.223 0.057 0.000 2.375 70 L HA 0.683 5.025 4.340 0.003 0.000 0.271 70 L C 0.616 177.511 176.870 0.042 0.000 1.107 70 L CA -0.454 54.426 54.840 0.068 0.000 0.806 70 L CB 1.112 43.229 42.059 0.096 0.000 1.146 70 L HN 0.250 nan 8.230 nan 0.000 0.447 71 E N 0.647 120.874 120.200 0.046 0.000 2.378 71 E HA 0.319 4.671 4.350 0.003 0.000 0.265 71 E C -0.693 175.933 176.600 0.045 0.000 0.932 71 E CA -0.938 55.481 56.400 0.032 0.000 0.795 71 E CB 1.297 31.013 29.700 0.026 0.000 1.296 71 E HN 0.520 nan 8.360 nan 0.000 0.438 72 N N -0.520 118.200 118.700 0.033 0.000 2.714 72 N HA -0.177 4.565 4.740 0.003 0.000 0.252 72 N C -1.115 174.437 175.510 0.071 0.000 1.014 72 N CA 0.138 53.216 53.050 0.046 0.000 0.735 72 N CB -1.069 37.451 38.487 0.056 0.000 0.924 72 N HN 0.045 nan 8.380 nan 0.000 0.540 73 V N 0.806 120.756 119.914 0.059 0.000 2.607 73 V HA 0.174 4.296 4.120 0.003 0.000 0.289 73 V C 0.737 176.888 176.094 0.095 0.000 1.053 73 V CA -0.564 61.793 62.300 0.096 0.000 0.996 73 V CB 0.744 32.611 31.823 0.073 0.000 0.995 73 V HN 0.250 nan 8.190 nan 0.000 0.476 77 Q N 1.926 121.450 119.800 -0.462 0.000 2.296 77 Q HA 0.245 4.587 4.340 0.003 0.000 0.262 77 Q C 0.423 176.195 176.000 -0.381 0.000 0.981 77 Q CA -0.009 55.320 55.803 -0.790 0.000 0.905 77 Q CB 1.112 29.421 28.738 -0.716 0.000 1.186 77 Q HN 0.379 nan 8.270 nan 0.000 0.399 78 V N 2.962 122.713 119.914 -0.272 0.000 2.426 78 V HA 0.265 4.387 4.120 0.003 0.000 0.242 78 V C 0.844 176.911 176.094 -0.045 0.000 1.036 78 V CA 1.266 63.565 62.300 -0.003 0.000 1.044 78 V CB 0.274 32.212 31.823 0.191 0.000 0.688 78 V HN 0.933 nan 8.190 nan 0.000 0.462 79 G N -1.400 107.336 108.800 -0.106 0.000 2.328 79 G HA2 0.561 4.523 3.960 0.003 0.000 0.295 79 G HA3 0.561 4.523 3.960 0.003 0.000 0.295 79 G C -1.605 173.120 174.900 -0.293 0.000 1.413 79 G CA -0.140 44.791 45.100 -0.281 0.000 0.817 79 G HN 0.466 nan 8.290 nan 0.000 0.546 80 A N -0.122 122.483 122.820 -0.358 0.000 2.260 80 A HA 0.775 5.097 4.320 0.003 0.000 0.308 80 A C -1.110 176.235 177.584 -0.398 0.000 1.254 80 A CA -0.402 51.495 52.037 -0.233 0.000 0.874 80 A CB 0.067 18.983 19.000 -0.139 0.000 1.153 80 A HN 0.658 nan 8.150 nan 0.000 0.527 81 F N 2.058 122.003 119.950 -0.008 0.000 2.388 81 F HA 0.535 5.064 4.527 0.003 0.000 0.358 81 F C 1.186 176.985 175.800 -0.003 0.000 1.122 81 F CA 0.143 58.146 58.000 0.005 0.000 1.056 81 F CB 2.216 41.236 39.000 0.032 0.000 1.155 81 F HN 0.634 nan 8.300 nan 0.000 0.461 82 G N 2.132 110.984 108.800 0.086 0.000 4.165 82 G HA2 0.436 4.398 3.960 0.003 0.000 0.287 82 G HA3 0.436 4.398 3.960 0.003 0.000 0.287 82 G C 0.146 175.055 174.900 0.014 0.000 1.019 82 G CA -0.154 44.954 45.100 0.014 0.000 0.806 82 G HN 0.836 nan 8.290 nan 0.000 0.447 83 A N 0.389 123.247 122.820 0.063 0.000 2.531 83 A HA 0.402 4.724 4.320 0.003 0.000 0.236 83 A C 1.603 179.208 177.584 0.036 0.000 1.062 83 A CA -0.119 51.946 52.037 0.047 0.000 0.760 83 A CB 0.238 19.278 19.000 0.067 0.000 0.995 83 A HN 0.289 nan 8.150 nan 0.000 0.501 84 I N 0.492 121.079 120.570 0.028 0.000 2.151 84 I HA -0.210 3.962 4.170 0.003 0.000 0.243 84 I C 0.693 176.827 176.117 0.029 0.000 1.080 84 I CA 1.589 62.911 61.300 0.036 0.000 1.339 84 I CB -0.167 37.855 38.000 0.037 0.000 1.039 84 I HN 0.572 nan 8.210 nan 0.000 0.409 85 D N 0.110 120.518 120.400 0.013 0.000 2.463 85 D HA 0.051 4.693 4.640 0.003 0.000 0.224 85 D C 1.675 177.945 176.300 -0.050 0.000 1.174 85 D CA -0.004 53.986 54.000 -0.016 0.000 0.829 85 D CB 0.111 40.906 40.800 -0.009 0.000 0.993 85 D HN 0.446 nan 8.370 nan 0.000 0.497 86 R N 0.059 120.539 120.500 -0.033 0.000 2.148 86 R HA -0.024 4.318 4.340 0.003 0.000 0.227 86 R C 0.505 176.660 176.300 -0.241 0.000 1.103 86 R CA 0.737 56.809 56.100 -0.047 0.000 0.983 86 R CB 0.047 30.372 30.300 0.042 0.000 0.874 86 R HN -0.126 nan 8.270 nan 0.000 0.451 87 D N 1.025 121.237 120.400 -0.314 0.000 2.381 87 D HA 0.167 4.809 4.640 0.003 0.000 0.235 87 D C -1.758 174.316 176.300 -0.375 0.000 1.068 87 D CA -2.639 50.971 54.000 -0.651 0.000 0.832 87 D CB 2.044 42.611 40.800 -0.389 0.000 1.101 87 D HN -0.049 nan 8.370 nan 0.000 0.515 88 P HA 0.085 nan 4.420 nan 0.000 0.231 88 P C 1.212 178.460 177.300 -0.086 0.000 1.168 88 P CA 0.181 63.188 63.100 -0.156 0.000 0.779 88 P CB 0.482 32.123 31.700 -0.098 0.000 0.844 89 G N -0.532 108.209 108.800 -0.098 0.000 2.403 89 G HA2 -0.070 3.892 3.960 0.003 0.000 0.216 89 G HA3 -0.070 3.892 3.960 0.003 0.000 0.216 89 G C 0.370 175.279 174.900 0.015 0.000 1.154 89 G CA 0.578 45.669 45.100 -0.014 0.000 0.784 89 G HN 0.381 nan 8.290 nan 0.000 0.538 90 E N -2.281 117.933 120.200 0.022 0.000 2.392 90 E HA 0.405 4.757 4.350 0.003 0.000 0.281 90 E C -1.113 175.569 176.600 0.137 0.000 1.088 90 E CA -0.867 55.592 56.400 0.099 0.000 0.850 90 E CB 0.678 30.461 29.700 0.138 0.000 1.267 90 E HN -0.002 nan 8.360 nan 0.000 0.438 91 R N 1.658 122.276 120.500 0.197 0.000 2.296 91 R HA 0.532 4.873 4.340 0.003 0.000 0.323 91 R C -1.329 175.174 176.300 0.339 0.000 1.067 91 R CA -0.002 56.232 56.100 0.224 0.000 0.946 91 R CB 0.224 30.673 30.300 0.248 0.000 0.991 91 R HN 0.247 nan 8.270 nan 0.000 0.448 92 V N 5.772 125.847 119.914 0.267 0.000 2.525 92 V HA 0.327 4.449 4.120 0.003 0.000 0.299 92 V C -0.674 175.547 176.094 0.212 0.000 1.034 92 V CA -0.983 61.514 62.300 0.328 0.000 0.863 92 V CB 2.061 34.098 31.823 0.357 0.000 0.999 92 V HN 0.487 nan 8.190 nan 0.000 0.423 93 V N 3.890 123.919 119.914 0.191 0.000 2.364 93 V HA 0.467 4.589 4.120 0.003 0.000 0.272 93 V C 0.434 176.622 176.094 0.156 0.000 1.036 93 V CA 0.082 62.445 62.300 0.104 0.000 0.880 93 V CB 1.556 33.361 31.823 -0.031 0.000 0.991 93 V HN 0.899 nan 8.190 nan 0.000 0.460 94 S N 5.750 121.557 115.700 0.179 0.000 2.509 94 S HA 0.731 5.202 4.470 0.003 0.000 0.297 94 S C -0.688 174.042 174.600 0.217 0.000 1.118 94 S CA -0.602 57.704 58.200 0.176 0.000 1.074 94 S CB 0.981 64.273 63.200 0.152 0.000 1.038 94 S HN 0.522 nan 8.310 nan 0.000 0.498 95 I N 3.821 124.498 120.570 0.179 0.000 2.328 95 I HA 0.470 4.642 4.170 0.003 0.000 0.287 95 I C 0.324 176.568 176.117 0.211 0.000 1.012 95 I CA -0.403 61.001 61.300 0.174 0.000 1.195 95 I CB 1.362 39.459 38.000 0.163 0.000 1.350 95 I HN 0.741 nan 8.210 nan 0.000 0.464 96 A N 6.491 129.430 122.820 0.199 0.000 2.310 96 A HA 0.715 5.037 4.320 0.003 0.000 0.299 96 A C -1.304 176.286 177.584 0.010 0.000 1.147 96 A CA -0.068 52.068 52.037 0.165 0.000 0.818 96 A CB 0.366 19.494 19.000 0.214 0.000 1.096 96 A HN 0.591 nan 8.150 nan 0.000 0.495 97 Y N 0.061 120.379 120.300 0.030 0.000 2.499 97 Y HA 0.506 5.058 4.550 0.003 0.000 0.347 97 Y C -0.293 175.648 175.900 0.068 0.000 0.987 97 Y CA -0.406 57.690 58.100 -0.006 0.000 1.044 97 Y CB 1.897 40.320 38.460 -0.061 0.000 1.245 97 Y HN 0.760 nan 8.280 nan 0.000 0.461 98 Y N 0.594 121.016 120.300 0.203 0.000 2.487 98 Y HA 0.964 5.516 4.550 0.003 0.000 0.337 98 Y C -1.097 174.949 175.900 0.244 0.000 1.076 98 Y CA -1.884 56.353 58.100 0.228 0.000 1.115 98 Y CB 1.218 39.911 38.460 0.388 0.000 1.235 98 Y HN 0.651 nan 8.280 nan 0.000 0.468 99 A N 3.768 126.920 122.820 0.553 0.000 2.475 99 A HA 0.780 5.102 4.320 0.003 0.000 0.301 99 A C -1.836 176.082 177.584 0.558 0.000 1.059 99 A CA -1.053 51.234 52.037 0.417 0.000 0.710 99 A CB 1.247 20.369 19.000 0.203 0.000 1.288 99 A HN 0.835 nan 8.150 nan 0.000 0.408 100 L N 3.038 124.554 121.223 0.490 0.000 2.325 100 L HA 0.672 5.014 4.340 0.003 0.000 0.281 100 L C -0.442 176.592 176.870 0.273 0.000 1.004 100 L CA -0.470 54.592 54.840 0.368 0.000 0.823 100 L CB 1.170 43.366 42.059 0.229 0.000 1.236 100 L HN 0.780 nan 8.230 nan 0.000 0.415 101 I N -0.670 120.058 120.570 0.262 0.000 2.892 101 I HA 0.546 4.718 4.170 0.003 0.000 0.306 101 I C -0.396 175.832 176.117 0.185 0.000 1.078 101 I CA -0.858 60.579 61.300 0.229 0.000 1.032 101 I CB 2.075 40.230 38.000 0.259 0.000 1.229 101 I HN 0.406 nan 8.210 nan 0.000 0.435 102 N N 4.368 123.172 118.700 0.172 0.000 2.399 102 N HA 0.090 4.832 4.740 0.003 0.000 0.259 102 N C 0.706 176.315 175.510 0.165 0.000 1.160 102 N CA -0.127 53.007 53.050 0.141 0.000 0.946 102 N CB 0.677 39.249 38.487 0.142 0.000 1.156 102 N HN 0.803 nan 8.380 nan 0.000 0.489 103 I N 2.990 123.588 120.570 0.045 0.000 2.623 103 I HA -0.197 3.975 4.170 0.003 0.000 0.261 103 I C 0.636 176.825 176.117 0.119 0.000 1.204 103 I CA 0.933 62.196 61.300 -0.062 0.000 1.444 103 I CB -0.395 37.320 38.000 -0.474 0.000 1.094 103 I HN 0.556 nan 8.210 nan 0.000 0.451 104 N N 0.812 119.561 118.700 0.081 0.000 2.270 104 N HA 0.055 4.797 4.740 0.003 0.000 0.198 104 N C -0.079 175.444 175.510 0.021 0.000 1.117 104 N CA 0.203 53.272 53.050 0.032 0.000 0.845 104 N CB 0.739 39.237 38.487 0.019 0.000 0.980 104 N HN 0.421 nan 8.380 nan 0.000 0.486 105 E N 0.491 120.752 120.200 0.102 0.000 2.649 105 E HA 0.139 4.491 4.350 0.003 0.000 0.310 105 E C -1.733 174.980 176.600 0.188 0.000 1.036 105 E CA -0.424 56.014 56.400 0.064 0.000 0.772 105 E CB 0.769 30.518 29.700 0.083 0.000 1.513 105 E HN 0.167 nan 8.360 nan 0.000 0.384 106 Y N -0.360 120.001 120.300 0.102 0.000 2.656 106 Y HA 0.412 4.965 4.550 0.004 0.000 0.334 106 Y C -1.008 174.940 175.900 0.079 0.000 1.179 106 Y CA -1.488 56.675 58.100 0.104 0.000 1.050 106 Y CB 0.785 39.341 38.460 0.161 0.000 1.308 106 Y HN 0.040 nan 8.280 nan 0.000 0.456 107 D N 1.915 122.455 120.400 0.234 0.000 2.348 107 D HA 0.169 4.810 4.640 0.003 0.000 0.259 107 D C 0.666 177.083 176.300 0.194 0.000 1.296 107 D CA 0.302 54.377 54.000 0.126 0.000 0.931 107 D CB 0.762 41.627 40.800 0.107 0.000 1.067 107 D HN 0.762 nan 8.370 nan 0.000 0.503 108 R N 2.198 122.726 120.500 0.047 0.000 2.115 108 R HA -0.112 4.230 4.340 0.003 0.000 0.230 108 R C 1.973 178.328 176.300 0.092 0.000 1.111 108 R CA 1.180 57.340 56.100 0.100 0.000 0.976 108 R CB 0.176 30.462 30.300 -0.024 0.000 0.870 108 R HN 0.605 nan 8.270 nan 0.000 0.445 109 E N 0.352 120.587 120.200 0.058 0.000 2.152 109 E HA -0.178 4.174 4.350 0.003 0.000 0.192 109 E C 1.714 178.354 176.600 0.067 0.000 0.983 109 E CA 0.764 57.193 56.400 0.048 0.000 0.818 109 E CB -0.203 29.516 29.700 0.031 0.000 0.758 109 E HN 0.138 nan 8.360 nan 0.000 0.467 110 L N 1.835 123.111 121.223 0.089 0.000 2.017 110 L HA -0.145 4.197 4.340 0.003 0.000 0.208 110 L C 2.715 179.669 176.870 0.140 0.000 1.073 110 L CA 1.593 56.505 54.840 0.119 0.000 0.745 110 L CB -0.506 41.609 42.059 0.093 0.000 0.894 110 L HN 0.278 nan 8.230 nan 0.000 0.432 111 V N -2.235 117.734 119.914 0.091 0.000 2.515 111 V HA -0.268 3.854 4.120 0.003 0.000 0.250 111 V C 2.187 178.269 176.094 -0.020 0.000 1.058 111 V CA 1.495 63.797 62.300 0.005 0.000 1.064 111 V CB -0.434 31.351 31.823 -0.064 0.000 0.675 111 V HN 0.592 nan 8.190 nan 0.000 0.461 112 Q N -0.022 119.779 119.800 0.000 0.000 2.050 112 Q HA -0.254 4.088 4.340 0.003 0.000 0.202 112 Q C 2.383 178.374 176.000 -0.015 0.000 0.980 112 Q CA 2.124 57.905 55.803 -0.037 0.000 0.840 112 Q CB -0.208 28.526 28.738 -0.007 0.000 0.898 112 Q HN 0.556 nan 8.270 nan 0.000 0.424 113 K N 0.138 120.552 120.400 0.024 0.000 2.103 113 K HA -0.170 4.152 4.320 0.003 0.000 0.207 113 K C 1.323 177.872 176.600 -0.085 0.000 1.048 113 K CA 1.497 57.771 56.287 -0.022 0.000 0.930 113 K CB -0.136 32.353 32.500 -0.018 0.000 0.716 113 K HN 0.286 nan 8.250 nan 0.000 0.444 114 H N -0.848 118.195 119.070 -0.046 0.000 2.539 114 H HA 0.163 4.720 4.556 0.003 0.000 0.267 114 H C -0.149 175.145 175.328 -0.056 0.000 0.982 114 H CA 0.392 56.420 56.048 -0.033 0.000 1.146 114 H CB -0.141 29.591 29.762 -0.049 0.000 1.382 114 H HN 0.213 nan 8.280 nan 0.000 0.577 115 N N 0.251 118.942 118.700 -0.014 0.000 2.688 115 N HA -0.204 4.538 4.740 0.003 0.000 0.258 115 N C -1.078 174.336 175.510 -0.160 0.000 1.016 115 N CA 0.592 53.589 53.050 -0.089 0.000 0.747 115 N CB -0.865 37.612 38.487 -0.018 0.000 0.895 115 N HN 0.517 nan 8.380 nan 0.000 0.543 116 A N 0.958 123.584 122.820 -0.325 0.000 2.337 116 A HA 0.807 5.129 4.320 0.003 0.000 0.331 116 A C -1.036 176.226 177.584 -0.537 0.000 1.137 116 A CA -0.400 51.470 52.037 -0.278 0.000 0.807 116 A CB 1.055 19.913 19.000 -0.237 0.000 1.250 116 A HN 0.318 nan 8.150 nan 0.000 0.468 117 Y N -1.283 118.993 120.300 -0.040 0.000 2.513 117 Y HA 0.406 4.957 4.550 0.002 0.000 0.340 117 Y C -0.997 174.862 175.900 -0.068 0.000 1.055 117 Y CA -0.401 57.724 58.100 0.040 0.000 1.020 117 Y CB 1.431 40.056 38.460 0.276 0.000 1.301 117 Y HN 0.798 nan 8.280 nan 0.000 0.453 118 W N 3.594 125.005 121.300 0.186 0.000 2.303 118 W HA 0.517 5.178 4.660 0.002 0.000 0.318 118 W C -0.301 176.255 176.519 0.062 0.000 1.362 118 W CA -0.322 57.069 57.345 0.077 0.000 1.234 118 W CB 1.025 30.512 29.460 0.045 0.000 1.248 118 W HN 0.296 nan 8.180 nan 0.000 0.546 119 V N 5.786 125.844 119.914 0.239 0.000 2.808 119 V HA 0.354 4.476 4.120 0.003 0.000 0.308 119 V C -0.313 175.819 176.094 0.063 0.000 1.099 119 V CA -1.224 61.120 62.300 0.074 0.000 0.920 119 V CB 1.631 33.379 31.823 -0.126 0.000 1.014 119 V HN 0.561 nan 8.190 nan 0.000 0.425 120 N N 4.070 122.787 118.700 0.027 0.000 2.301 120 N HA -0.013 4.729 4.740 0.003 0.000 0.267 120 N C 1.303 176.818 175.510 0.009 0.000 1.304 120 N CA 0.859 53.922 53.050 0.020 0.000 0.851 120 N CB 0.681 39.162 38.487 -0.010 0.000 1.070 120 N HN 0.791 nan 8.380 nan 0.000 0.483 121 I N 2.108 122.703 120.570 0.043 0.000 2.399 121 I HA -0.259 3.913 4.170 0.003 0.000 0.254 121 I C 1.447 177.568 176.117 0.007 0.000 1.146 121 I CA 1.224 62.545 61.300 0.035 0.000 1.412 121 I CB -0.339 37.715 38.000 0.090 0.000 1.076 121 I HN 0.394 nan 8.210 nan 0.000 0.432 122 N N 0.924 119.625 118.700 0.002 0.000 2.422 122 N HA 0.003 4.745 4.740 0.003 0.000 0.181 122 N C 0.382 175.873 175.510 -0.033 0.000 1.080 122 N CA 0.589 53.633 53.050 -0.011 0.000 0.893 122 N CB 0.101 38.585 38.487 -0.004 0.000 0.973 122 N HN 0.620 nan 8.380 nan 0.000 0.456 123 E N 0.676 120.846 120.200 -0.050 0.000 3.858 123 E HA 0.158 4.510 4.350 0.003 0.000 0.208 123 E C -0.778 175.745 176.600 -0.129 0.000 1.041 123 E CA -0.396 55.957 56.400 -0.079 0.000 1.368 123 E CB 0.638 30.295 29.700 -0.072 0.000 1.176 123 E HN -0.041 nan 8.360 nan 0.000 0.448 124 L N 3.051 124.198 121.223 -0.126 0.000 2.453 124 L HA 0.144 4.486 4.340 0.003 0.000 0.272 124 L C -1.399 175.325 176.870 -0.243 0.000 1.182 124 L CA -1.489 53.240 54.840 -0.183 0.000 0.858 124 L CB -0.511 41.475 42.059 -0.122 0.000 1.120 124 L HN 0.153 nan 8.230 nan 0.000 0.474 125 P HA 0.164 nan 4.420 nan 0.000 0.271 125 P C -0.999 176.168 177.300 -0.221 0.000 1.244 125 P CA -0.662 62.176 63.100 -0.436 0.000 0.793 125 P CB 0.403 31.483 31.700 -1.034 0.000 0.984 126 A N 1.563 124.310 122.820 -0.121 0.000 2.511 126 A HA 0.292 4.614 4.320 0.003 0.000 0.242 126 A C 0.276 177.855 177.584 -0.008 0.000 1.069 126 A CA -0.121 51.889 52.037 -0.046 0.000 0.763 126 A CB -0.657 18.331 19.000 -0.019 0.000 1.001 126 A HN 0.486 nan 8.150 nan 0.000 0.498 127 L N 3.264 124.479 121.223 -0.013 0.000 2.322 127 L HA 0.473 4.814 4.340 0.003 0.000 0.279 127 L C 0.518 177.331 176.870 -0.095 0.000 1.036 127 L CA -0.771 54.062 54.840 -0.011 0.000 0.807 127 L CB 1.451 43.531 42.059 0.035 0.000 1.226 127 L HN 0.795 nan 8.230 nan 0.000 0.433 128 I N -1.034 119.379 120.570 -0.262 0.000 3.004 128 I HA 0.318 4.490 4.170 0.003 0.000 0.287 128 I C 0.340 176.230 176.117 -0.378 0.000 1.144 128 I CA -0.407 60.640 61.300 -0.421 0.000 1.353 128 I CB 0.282 37.762 38.000 -0.866 0.000 1.417 128 I HN 0.556 nan 8.210 nan 0.000 0.602 129 F N 1.233 121.058 119.950 -0.209 0.000 2.183 129 F HA -0.330 4.199 4.527 0.004 0.000 0.318 129 F C 1.266 177.011 175.800 -0.091 0.000 0.302 129 F CA 1.050 58.953 58.000 -0.162 0.000 0.912 129 F CB -1.740 37.115 39.000 -0.241 0.000 4.134 129 F HN 0.888 nan 8.300 nan 0.000 0.138 130 D N -0.287 120.233 120.400 0.200 0.000 2.368 130 D HA 0.109 4.750 4.640 0.003 0.000 0.218 130 D C 1.304 177.648 176.300 0.073 0.000 1.112 130 D CA 0.607 54.664 54.000 0.095 0.000 0.834 130 D CB -1.120 39.712 40.800 0.053 0.000 0.953 130 D HN 0.773 nan 8.370 nan 0.000 0.505 131 H N 0.934 119.970 119.070 -0.058 0.000 2.353 131 H HA -0.071 4.487 4.556 0.003 0.000 0.298 131 H C -0.612 174.651 175.328 -0.108 0.000 1.103 131 H CA 1.330 57.308 56.048 -0.117 0.000 1.293 131 H CB -0.929 28.778 29.762 -0.091 0.000 1.372 131 H HN 0.272 nan 8.280 nan 0.000 0.501 132 P HA -0.147 nan 4.420 nan 0.000 0.217 132 P C 0.761 178.061 177.300 0.000 0.000 1.148 132 P CA 1.102 64.212 63.100 0.017 0.000 0.828 132 P CB 0.033 31.743 31.700 0.017 0.000 0.783 136 D N 1.186 121.618 120.400 0.053 0.000 2.104 136 D HA -0.214 4.428 4.640 0.003 0.000 0.194 136 D C 1.805 178.162 176.300 0.094 0.000 0.994 136 D CA 2.173 56.214 54.000 0.069 0.000 0.830 136 D CB 0.078 40.914 40.800 0.061 0.000 0.959 136 D HN 0.505 nan 8.370 nan 0.000 0.452 137 K N 0.591 121.067 120.400 0.126 0.000 2.025 137 K HA -0.043 4.279 4.320 0.003 0.000 0.207 137 K C 2.038 178.735 176.600 0.161 0.000 1.049 137 K CA 1.233 57.614 56.287 0.157 0.000 0.933 137 K CB -0.102 32.546 32.500 0.246 0.000 0.714 137 K HN 0.013 nan 8.250 nan 0.000 0.438 138 A N 1.340 124.275 122.820 0.192 0.000 1.908 138 A HA -0.210 4.112 4.320 0.003 0.000 0.218 138 A C 2.118 179.773 177.584 0.119 0.000 1.181 138 A CA 1.753 53.932 52.037 0.237 0.000 0.627 138 A CB -0.562 18.614 19.000 0.295 0.000 0.818 138 A HN 0.339 nan 8.150 nan 0.000 0.445 139 R N 0.132 120.721 120.500 0.148 0.000 2.073 139 R HA -0.074 4.268 4.340 0.003 0.000 0.234 139 R C 0.834 177.117 176.300 -0.027 0.000 1.134 139 R CA 1.151 57.281 56.100 0.050 0.000 0.952 139 R CB -0.347 30.006 30.300 0.089 0.000 0.850 139 R HN 0.693 nan 8.270 nan 0.000 0.433 144 Q N 1.448 121.265 119.800 0.029 0.000 2.079 144 Q HA -0.151 4.191 4.340 0.003 0.000 0.200 144 Q C 1.655 177.698 176.000 0.072 0.000 0.974 144 Q CA 1.833 57.667 55.803 0.052 0.000 0.840 144 Q CB 0.186 28.951 28.738 0.045 0.000 0.898 144 Q HN 0.037 nan 8.270 nan 0.000 0.430 145 K N 0.333 120.769 120.400 0.059 0.000 2.103 145 K HA 0.026 4.348 4.320 0.003 0.000 0.204 145 K C 1.695 178.308 176.600 0.022 0.000 1.052 145 K CA 1.249 57.576 56.287 0.066 0.000 0.945 145 K CB -0.361 32.213 32.500 0.124 0.000 0.722 145 K HN 0.245 nan 8.250 nan 0.000 0.443 146 A N 0.114 122.922 122.820 -0.019 0.000 2.121 146 A HA -0.077 4.245 4.320 0.003 0.000 0.218 146 A C 1.911 179.641 177.584 0.243 0.000 1.154 146 A CA 1.640 53.650 52.037 -0.046 0.000 0.679 146 A CB -0.652 18.209 19.000 -0.232 0.000 0.795 146 A HN 0.474 nan 8.150 nan 0.000 0.458 147 S N -1.968 113.914 115.700 0.303 0.000 2.528 147 S HA 0.146 4.617 4.470 0.003 0.000 0.219 147 S C 1.026 175.855 174.600 0.381 0.000 0.985 147 S CA 0.846 59.301 58.200 0.424 0.000 0.914 147 S CB 0.370 63.736 63.200 0.276 0.000 0.776 147 S HN 0.432 nan 8.310 nan 0.000 0.526 148 V N 0.606 120.695 119.914 0.291 0.000 3.330 148 V HA 0.438 4.560 4.120 0.003 0.000 0.309 148 V C -0.748 175.484 176.094 0.231 0.000 1.481 148 V CA -0.072 62.397 62.300 0.281 0.000 1.068 148 V CB 0.258 32.183 31.823 0.170 0.000 0.935 148 V HN 0.367 nan 8.190 nan 0.000 0.453 149 E N 1.420 121.627 120.200 0.012 0.000 2.372 149 E HA 0.343 4.695 4.350 0.003 0.000 0.279 149 E C -2.778 173.255 176.600 -0.945 0.000 0.946 149 E CA -1.468 54.746 56.400 -0.310 0.000 0.769 149 E CB 2.569 32.183 29.700 -0.143 0.000 1.230 149 E HN -0.087 nan 8.360 nan 0.000 0.442 150 P HA 0.165 nan 4.420 nan 0.000 0.226 150 P C 0.564 177.432 177.300 -0.720 0.000 1.758 150 P CA 0.083 62.430 63.100 -1.255 0.000 0.896 150 P CB -0.286 30.618 31.700 -1.326 0.000 1.784 151 I N 0.341 120.512 120.570 -0.664 0.000 2.617 151 I HA -0.002 4.170 4.170 0.003 0.000 0.256 151 I C 2.447 178.213 176.117 -0.585 0.000 1.167 151 I CA 1.137 62.042 61.300 -0.658 0.000 1.469 151 I CB -0.713 36.934 38.000 -0.588 0.000 1.098 151 I HN 0.089 nan 8.210 nan 0.000 0.436 152 G N 0.072 108.501 108.800 -0.620 0.000 2.450 152 G HA2 -0.274 3.687 3.960 0.003 0.000 0.220 152 G HA3 -0.274 3.687 3.960 0.003 0.000 0.220 152 G C 1.444 175.936 174.900 -0.680 0.000 1.130 152 G CA 0.567 45.235 45.100 -0.720 0.000 0.760 152 G HN 0.360 nan 8.290 nan 0.000 0.557 153 F N 1.322 120.980 119.950 -0.486 0.000 2.546 153 F HA 0.028 4.557 4.527 0.003 0.000 0.298 153 F C 2.288 177.936 175.800 -0.255 0.000 1.120 153 F CA 0.512 58.252 58.000 -0.432 0.000 1.456 153 F CB -0.107 38.555 39.000 -0.563 0.000 1.088 153 F HN 0.091 nan 8.300 nan 0.000 0.572 154 N N 0.258 118.883 118.700 -0.125 0.000 2.459 154 N HA -0.029 4.713 4.740 0.003 0.000 0.181 154 N C 1.674 177.186 175.510 0.003 0.000 1.046 154 N CA 0.792 53.826 53.050 -0.026 0.000 0.904 154 N CB -0.045 38.418 38.487 -0.041 0.000 0.964 154 N HN 0.367 nan 8.380 nan 0.000 0.444 155 L N 0.226 121.399 121.223 -0.084 0.000 2.529 155 L HA 0.211 4.553 4.340 0.003 0.000 0.223 155 L C 0.663 177.546 176.870 0.022 0.000 1.113 155 L CA 0.199 55.020 54.840 -0.033 0.000 0.861 155 L CB 0.164 42.145 42.059 -0.130 0.000 1.012 155 L HN -0.039 nan 8.230 nan 0.000 0.461 156 L N -0.675 120.541 121.223 -0.013 0.000 2.358 156 L HA 0.434 4.776 4.340 0.003 0.000 0.268 156 L C -2.127 174.836 176.870 0.154 0.000 1.032 156 L CA -2.041 52.840 54.840 0.068 0.000 0.805 156 L CB 0.918 42.943 42.059 -0.056 0.000 1.253 156 L HN -0.239 nan 8.230 nan 0.000 0.452 157 P HA 0.061 nan 4.420 nan 0.000 0.274 157 P C -0.104 177.379 177.300 0.305 0.000 1.260 157 P CA -0.577 62.651 63.100 0.213 0.000 0.793 157 P CB 0.504 32.316 31.700 0.187 0.000 1.048 158 K N 0.560 121.112 120.400 0.255 0.000 2.147 158 K HA -0.055 4.267 4.320 0.003 0.000 0.205 158 K C 0.044 176.847 176.600 0.339 0.000 1.049 158 K CA 1.321 57.781 56.287 0.288 0.000 0.936 158 K CB -0.425 32.190 32.500 0.191 0.000 0.722 158 K HN 0.272 nan 8.250 nan 0.000 0.446 159 L N 2.241 123.615 121.223 0.252 0.000 2.282 159 L HA 0.434 4.776 4.340 0.003 0.000 0.288 159 L C -0.776 176.253 176.870 0.265 0.000 1.033 159 L CA -1.315 53.615 54.840 0.151 0.000 0.807 159 L CB 1.061 43.162 42.059 0.070 0.000 1.209 159 L HN 0.161 nan 8.230 nan 0.000 0.423 160 F N -0.159 119.923 119.950 0.220 0.000 2.626 160 F HA 0.750 5.279 4.527 0.003 0.000 0.311 160 F C 0.026 175.977 175.800 0.252 0.000 1.088 160 F CA -1.008 57.122 58.000 0.216 0.000 0.949 160 F CB 1.272 40.407 39.000 0.225 0.000 1.322 160 F HN 0.381 nan 8.300 nan 0.000 0.461 161 T N -0.260 114.523 114.554 0.382 0.000 2.918 161 T HA 0.385 4.737 4.350 0.003 0.000 0.283 161 T C 0.803 175.687 174.700 0.307 0.000 1.001 161 T CA -0.853 61.426 62.100 0.298 0.000 1.041 161 T CB 1.356 70.349 68.868 0.208 0.000 1.028 161 T HN 0.837 nan 8.240 nan 0.000 0.511 162 L N 1.344 122.660 121.223 0.155 0.000 2.265 162 L HA -0.066 4.276 4.340 0.003 0.000 0.215 162 L C 2.937 179.893 176.870 0.143 0.000 1.117 162 L CA 1.168 56.070 54.840 0.104 0.000 0.782 162 L CB -0.667 41.390 42.059 -0.002 0.000 0.914 162 L HN 0.900 nan 8.230 nan 0.000 0.441 163 S N -0.426 115.344 115.700 0.118 0.000 2.368 163 S HA -0.197 4.275 4.470 0.003 0.000 0.224 163 S C 1.878 176.522 174.600 0.073 0.000 1.029 163 S CA 1.209 59.447 58.200 0.064 0.000 0.988 163 S CB 0.091 63.333 63.200 0.070 0.000 0.838 163 S HN 0.468 nan 8.310 nan 0.000 0.462 164 Q N 0.441 120.331 119.800 0.150 0.000 2.079 164 Q HA 0.044 4.386 4.340 0.003 0.000 0.200 164 Q C 2.233 178.274 176.000 0.069 0.000 0.974 164 Q CA 1.056 56.967 55.803 0.181 0.000 0.840 164 Q CB -0.257 28.638 28.738 0.263 0.000 0.898 164 Q HN 0.432 nan 8.270 nan 0.000 0.430 165 L N 0.820 122.108 121.223 0.108 0.000 1.989 165 L HA -0.307 4.035 4.340 0.003 0.000 0.211 165 L C 2.580 179.470 176.870 0.033 0.000 1.071 165 L CA 1.970 56.841 54.840 0.051 0.000 0.749 165 L CB -0.446 41.752 42.059 0.232 0.000 0.890 165 L HN 0.428 nan 8.230 nan 0.000 0.431 166 Q N -0.976 118.745 119.800 -0.133 0.000 2.050 166 Q HA -0.251 4.091 4.340 0.003 0.000 0.202 166 Q C 2.309 178.091 176.000 -0.363 0.000 0.980 166 Q CA 2.307 57.683 55.803 -0.712 0.000 0.840 166 Q CB -0.087 28.072 28.738 -0.965 0.000 0.898 166 Q HN 0.454 nan 8.270 nan 0.000 0.424 167 S N -0.009 115.580 115.700 -0.185 0.000 2.383 167 S HA -0.173 4.299 4.470 0.003 0.000 0.229 167 S C 1.891 176.396 174.600 -0.158 0.000 1.030 167 S CA 1.234 59.391 58.200 -0.072 0.000 1.002 167 S CB -0.380 62.880 63.200 0.100 0.000 0.829 167 S HN 0.497 nan 8.310 nan 0.000 0.467 168 L N 0.277 121.224 121.223 -0.461 0.000 2.046 168 L HA 0.031 4.372 4.340 0.003 0.000 0.208 168 L C 1.902 178.342 176.870 -0.717 0.000 1.077 168 L CA 1.905 56.120 54.840 -1.040 0.000 0.747 168 L CB -0.846 40.424 42.059 -1.315 0.000 0.896 168 L HN 0.381 nan 8.230 nan 0.000 0.432 169 Y N 0.161 120.150 120.300 -0.520 0.000 2.373 169 Y HA -0.085 4.466 4.550 0.003 0.000 0.293 169 Y C 2.510 178.117 175.900 -0.489 0.000 1.129 169 Y CA 1.406 59.174 58.100 -0.554 0.000 1.226 169 Y CB -0.163 38.077 38.460 -0.367 0.000 1.000 169 Y HN 0.333 nan 8.280 nan 0.000 0.549 170 E N -0.454 119.630 120.200 -0.195 0.000 2.150 170 E HA -0.159 4.193 4.350 0.003 0.000 0.193 170 E C 2.297 178.835 176.600 -0.102 0.000 0.985 170 E CA 0.807 57.142 56.400 -0.108 0.000 0.814 170 E CB -0.129 29.517 29.700 -0.089 0.000 0.752 170 E HN 0.452 nan 8.360 nan 0.000 0.466 171 A N 1.229 123.959 122.820 -0.151 0.000 1.929 171 A HA -0.117 4.205 4.320 0.003 0.000 0.216 171 A C 2.085 179.559 177.584 -0.183 0.000 1.176 171 A CA 0.694 52.668 52.037 -0.104 0.000 0.628 171 A CB -0.244 18.756 19.000 -0.001 0.000 0.816 171 A HN 0.083 nan 8.150 nan 0.000 0.444 172 I N -1.029 119.308 120.570 -0.388 0.000 2.142 172 I HA -0.218 3.954 4.170 0.003 0.000 0.240 172 I C 2.057 178.077 176.117 -0.161 0.000 1.078 172 I CA 1.624 62.667 61.300 -0.428 0.000 1.343 172 I CB -1.674 35.849 38.000 -0.795 0.000 1.046 172 I HN 0.410 nan 8.210 nan 0.000 0.405 173 Y N 0.977 121.216 120.300 -0.102 0.000 2.511 173 Y HA 0.347 4.899 4.550 0.004 0.000 0.279 173 Y C 1.871 177.749 175.900 -0.037 0.000 1.157 173 Y CA -0.253 57.817 58.100 -0.050 0.000 1.300 173 Y CB -1.044 37.410 38.460 -0.009 0.000 1.052 173 Y HN 0.373 nan 8.280 nan 0.000 0.529 174 G N 1.468 110.315 108.800 0.078 0.000 2.295 174 G HA2 -0.236 3.726 3.960 0.003 0.000 0.287 174 G HA3 -0.236 3.726 3.960 0.003 0.000 0.287 174 G C -0.212 174.718 174.900 0.051 0.000 1.055 174 G CA 0.603 45.730 45.100 0.044 0.000 0.922 174 G HN 0.559 nan 8.290 nan 0.000 0.503 175 E N -1.590 118.647 120.200 0.062 0.000 2.388 175 E HA 0.623 4.975 4.350 0.003 0.000 0.281 175 E C -2.925 173.700 176.600 0.042 0.000 1.046 175 E CA -1.895 54.535 56.400 0.050 0.000 0.825 175 E CB 1.096 30.831 29.700 0.059 0.000 1.243 175 E HN 0.124 nan 8.360 nan 0.000 0.438 179 K N 2.690 123.098 120.400 0.013 0.000 2.032 179 K HA -0.109 4.213 4.320 0.003 0.000 0.209 179 K C 1.981 178.635 176.600 0.090 0.000 1.048 179 K CA 1.166 57.467 56.287 0.023 0.000 0.927 179 K CB 0.187 32.687 32.500 -0.001 0.000 0.712 179 K HN 0.286 nan 8.250 nan 0.000 0.441 180 R N 0.546 121.084 120.500 0.062 0.000 2.073 180 R HA -0.088 4.254 4.340 0.003 0.000 0.234 180 R C 1.931 178.267 176.300 0.060 0.000 1.134 180 R CA 2.072 58.205 56.100 0.055 0.000 0.952 180 R CB -0.223 30.096 30.300 0.032 0.000 0.850 180 R HN 0.544 nan 8.270 nan 0.000 0.433 181 N N -0.679 118.058 118.700 0.062 0.000 2.416 181 N HA -0.145 4.597 4.740 0.003 0.000 0.177 181 N C 1.724 177.256 175.510 0.037 0.000 1.036 181 N CA 0.462 53.533 53.050 0.035 0.000 0.901 181 N CB -0.265 38.234 38.487 0.020 0.000 0.976 181 N HN 0.158 nan 8.380 nan 0.000 0.444 182 F N 2.547 122.464 119.950 -0.056 0.000 2.102 182 F HA -0.025 4.504 4.527 0.003 0.000 0.298 182 F C 2.515 178.260 175.800 -0.091 0.000 1.105 182 F CA 1.183 59.133 58.000 -0.084 0.000 1.239 182 F CB -0.012 38.943 39.000 -0.076 0.000 0.991 182 F HN -0.183 nan 8.300 nan 0.000 0.474 183 R N 0.900 121.486 120.500 0.144 0.000 2.096 183 R HA -0.170 4.172 4.340 0.003 0.000 0.235 183 R C 2.337 178.595 176.300 -0.070 0.000 1.127 183 R CA 1.735 57.852 56.100 0.029 0.000 0.968 183 R CB -0.569 29.783 30.300 0.086 0.000 0.861 183 R HN 0.415 nan 8.270 nan 0.000 0.440 184 K N 0.284 120.650 120.400 -0.055 0.000 2.057 184 K HA -0.161 4.161 4.320 0.003 0.000 0.206 184 K C 1.967 178.485 176.600 -0.136 0.000 1.050 184 K CA 1.482 57.725 56.287 -0.073 0.000 0.935 184 K CB -0.054 32.421 32.500 -0.041 0.000 0.715 184 K HN -0.017 nan 8.250 nan 0.000 0.439 185 R N 0.409 120.788 120.500 -0.202 0.000 2.096 185 R HA -0.056 4.286 4.340 0.003 0.000 0.235 185 R C 2.221 178.315 176.300 -0.343 0.000 1.127 185 R CA 1.378 57.311 56.100 -0.278 0.000 0.968 185 R CB -0.158 29.936 30.300 -0.344 0.000 0.861 185 R HN 0.065 nan 8.270 nan 0.000 0.440 186 V N 0.202 119.870 119.914 -0.410 0.000 2.719 186 V HA -0.105 4.017 4.120 0.003 0.000 0.252 186 V C 2.149 178.120 176.094 -0.205 0.000 1.065 186 V CA 1.570 63.659 62.300 -0.352 0.000 1.086 186 V CB -0.263 31.319 31.823 -0.402 0.000 0.700 186 V HN 0.404 nan 8.190 nan 0.000 0.467 187 A N 0.771 123.502 122.820 -0.149 0.000 1.898 187 A HA -0.132 4.190 4.320 0.003 0.000 0.216 187 A C 1.426 178.957 177.584 -0.088 0.000 1.181 187 A CA 1.297 53.290 52.037 -0.073 0.000 0.620 187 A CB -0.257 18.716 19.000 -0.044 0.000 0.819 187 A HN 0.746 nan 8.150 nan 0.000 0.442 191 F N 1.268 121.268 119.950 0.083 0.000 2.811 191 F HA 0.435 4.964 4.527 0.003 0.000 0.301 191 F C 0.579 176.405 175.800 0.045 0.000 1.151 191 F CA -0.086 57.929 58.000 0.024 0.000 1.412 191 F CB -0.480 38.568 39.000 0.079 0.000 1.113 191 F HN -0.177 nan 8.300 nan 0.000 0.579 192 I N 1.809 122.362 120.570 -0.028 0.000 2.347 192 I HA 0.232 4.403 4.170 0.003 0.000 0.283 192 I C -0.421 175.783 176.117 0.145 0.000 1.058 192 I CA -0.306 61.090 61.300 0.160 0.000 1.202 192 I CB 0.672 38.770 38.000 0.164 0.000 1.386 192 I HN 0.058 nan 8.210 nan 0.000 0.475 193 E N 5.581 125.851 120.200 0.117 0.000 2.216 193 E HA 0.277 4.629 4.350 0.003 0.000 0.279 193 E C -0.370 176.186 176.600 -0.073 0.000 0.997 193 E CA -0.781 55.635 56.400 0.026 0.000 0.817 193 E CB 1.716 31.401 29.700 -0.025 0.000 1.096 193 E HN 0.333 nan 8.360 nan 0.000 0.393 194 K N 1.760 122.021 120.400 -0.231 0.000 2.298 194 K HA 0.174 4.496 4.320 0.003 0.000 0.280 194 K C -0.549 175.810 176.600 -0.403 0.000 1.032 194 K CA -0.031 55.863 56.287 -0.655 0.000 0.958 194 K CB 0.807 32.987 32.500 -0.533 0.000 0.978 194 K HN 0.411 nan 8.250 nan 0.000 0.472 195 T N 2.021 116.314 114.554 -0.436 0.000 2.897 195 T HA 0.122 4.474 4.350 0.003 0.000 0.278 195 T C 0.129 174.713 174.700 -0.193 0.000 0.981 195 T CA -0.708 61.247 62.100 -0.241 0.000 0.973 195 T CB 0.846 69.602 68.868 -0.188 0.000 1.092 195 T HN 0.526 nan 8.240 nan 0.000 0.543 196 D N 0.714 121.040 120.400 -0.123 0.000 2.325 196 D HA 0.149 4.791 4.640 0.003 0.000 0.225 196 D C 0.156 176.413 176.300 -0.071 0.000 1.096 196 D CA 0.315 54.260 54.000 -0.091 0.000 0.844 196 D CB 0.321 41.081 40.800 -0.066 0.000 0.925 196 D HN 0.336 nan 8.370 nan 0.000 0.513 197 K N 0.420 120.773 120.400 -0.079 0.000 2.123 197 K HA 0.609 4.931 4.320 0.003 0.000 0.248 197 K C 0.267 176.840 176.600 -0.045 0.000 0.969 197 K CA -0.766 55.491 56.287 -0.050 0.000 0.882 197 K CB 2.299 34.775 32.500 -0.040 0.000 1.080 197 K HN -0.046 nan 8.250 nan 0.000 0.441 198 I N -2.184 118.376 120.570 -0.018 0.000 2.689 198 I HA 0.398 4.570 4.170 0.003 0.000 0.299 198 I C -0.927 175.200 176.117 0.017 0.000 1.059 198 I CA -1.055 60.245 61.300 0.001 0.000 1.055 198 I CB 1.974 39.976 38.000 0.004 0.000 1.243 198 I HN 0.357 nan 8.210 nan 0.000 0.425 199 D N 3.900 124.321 120.400 0.035 0.000 2.339 199 D HA 0.240 4.882 4.640 0.003 0.000 0.256 199 D C -0.842 175.478 176.300 0.033 0.000 1.214 199 D CA 0.067 54.092 54.000 0.043 0.000 0.877 199 D CB 0.818 41.657 40.800 0.065 0.000 1.111 199 D HN 0.399 nan 8.370 nan 0.000 0.478 200 K N 3.755 124.170 120.400 0.025 0.000 2.253 200 K HA 0.244 4.566 4.320 0.003 0.000 0.277 200 K C 0.348 176.959 176.600 0.019 0.000 1.053 200 K CA -0.520 55.779 56.287 0.020 0.000 0.892 200 K CB 1.555 34.064 32.500 0.014 0.000 1.102 200 K HN 0.283 nan 8.250 nan 0.000 0.469 201 L N 1.049 122.283 121.223 0.018 0.000 2.253 201 L HA 0.309 4.651 4.340 0.003 0.000 0.205 201 L C 0.979 177.856 176.870 0.010 0.000 1.078 201 L CA 1.061 55.910 54.840 0.015 0.000 0.805 201 L CB -0.075 41.993 42.059 0.015 0.000 0.963 201 L HN 0.831 nan 8.230 nan 0.000 0.459 202 G N -2.515 106.291 108.800 0.010 0.000 2.911 202 G HA2 0.340 4.302 3.960 0.003 0.000 0.299 202 G HA3 0.340 4.302 3.960 0.003 0.000 0.299 202 G C 0.358 175.263 174.900 0.008 0.000 1.283 202 G CA 0.425 45.529 45.100 0.008 0.000 0.805 202 G HN -0.051 nan 8.290 nan 0.000 0.548 203 S N -0.994 114.710 115.700 0.006 0.000 2.474 203 S HA 0.005 4.476 4.470 0.003 0.000 0.235 203 S C 1.441 176.045 174.600 0.007 0.000 0.997 203 S CA 1.334 59.537 58.200 0.006 0.000 0.949 203 S CB -0.046 63.157 63.200 0.005 0.000 0.766 203 S HN 0.451 nan 8.310 nan 0.000 0.517 204 K N 0.201 120.606 120.400 0.007 0.000 2.358 204 K HA 0.289 4.611 4.320 0.003 0.000 0.200 204 K C 0.010 176.616 176.600 0.010 0.000 1.030 204 K CA -0.077 56.215 56.287 0.008 0.000 1.097 204 K CB 0.550 33.054 32.500 0.007 0.000 0.862 204 K HN 0.195 nan 8.250 nan 0.000 0.534 205 R N 0.517 121.024 120.500 0.012 0.000 2.476 205 R HA 0.414 4.756 4.340 0.003 0.000 0.305 205 R C -0.645 175.666 176.300 0.019 0.000 0.965 205 R CA -0.575 55.535 56.100 0.016 0.000 0.867 205 R CB 2.028 32.337 30.300 0.016 0.000 1.176 205 R HN 0.068 nan 8.270 nan 0.000 0.447 206 G N 0.723 109.537 108.800 0.022 0.000 2.659 206 G HA2 0.753 4.715 3.960 0.003 0.000 0.296 206 G HA3 0.753 4.715 3.960 0.003 0.000 0.296 206 G C -1.688 173.233 174.900 0.035 0.000 1.369 206 G CA -0.522 44.593 45.100 0.026 0.000 0.937 206 G HN 0.615 nan 8.290 nan 0.000 0.485 207 A N -0.079 122.768 122.820 0.044 0.000 2.517 207 A HA 0.874 5.196 4.320 0.003 0.000 0.297 207 A C 0.101 177.726 177.584 0.068 0.000 1.050 207 A CA 0.033 52.109 52.037 0.065 0.000 0.694 207 A CB 1.200 20.250 19.000 0.083 0.000 1.277 207 A HN 2.359 nan 8.150 nan 0.000 0.400 208 A N 1.874 124.739 122.820 0.075 0.000 2.540 208 A HA 0.509 4.831 4.320 0.003 0.000 0.239 208 A C -0.005 177.633 177.584 0.090 0.000 1.061 208 A CA 0.422 52.480 52.037 0.036 0.000 0.758 208 A CB -0.284 18.723 19.000 0.011 0.000 0.991 208 A HN 0.899 nan 8.150 nan 0.000 0.502 209 L N 1.751 122.950 121.223 -0.040 0.000 2.334 209 L HA 0.584 4.926 4.340 0.003 0.000 0.275 209 L C -0.695 176.033 176.870 -0.238 0.000 1.036 209 L CA -0.500 54.323 54.840 -0.028 0.000 0.807 209 L CB 1.188 43.221 42.059 -0.043 0.000 1.231 209 L HN 0.763 nan 8.230 nan 0.000 0.438 210 Y N 0.807 120.847 120.300 -0.434 0.000 2.662 210 Y HA 0.570 5.122 4.550 0.003 0.000 0.335 210 Y C -0.323 175.108 175.900 -0.781 0.000 1.066 210 Y CA -1.052 56.694 58.100 -0.590 0.000 1.116 210 Y CB 1.826 39.891 38.460 -0.659 0.000 1.308 210 Y HN 0.327 nan 8.280 nan 0.000 0.502 211 K N 0.958 121.209 120.400 -0.248 0.000 2.468 211 K HA 0.388 4.710 4.320 0.003 0.000 0.252 211 K C -1.970 174.767 176.600 0.229 0.000 0.932 211 K CA -0.755 55.533 56.287 0.002 0.000 0.794 211 K CB 1.632 34.129 32.500 -0.005 0.000 1.241 211 K HN 0.516 nan 8.250 nan 0.000 0.428 212 F N 4.843 124.926 119.950 0.223 0.000 2.421 212 F HA 0.206 4.735 4.527 0.003 0.000 0.358 212 F C 1.117 176.934 175.800 0.027 0.000 1.115 212 F CA -0.413 57.586 58.000 -0.001 0.000 1.160 212 F CB 0.586 39.338 39.000 -0.413 0.000 1.123 212 F HN 0.635 nan 8.300 nan 0.000 0.508 213 N N 3.965 122.328 118.700 -0.562 0.000 2.051 213 N HA -0.046 4.695 4.740 0.003 0.000 0.192 213 N C 1.738 176.830 175.510 -0.696 0.000 1.049 213 N CA 2.169 54.953 53.050 -0.444 0.000 0.845 213 N CB -0.274 38.104 38.487 -0.181 0.000 1.031 213 N HN 0.988 nan 8.380 nan 0.000 0.425 214 G N 0.932 109.073 108.800 -1.098 0.000 3.206 214 G HA2 -0.399 3.562 3.960 0.003 0.000 0.217 214 G HA3 -0.399 3.562 3.960 0.003 0.000 0.217 214 G C 1.235 176.035 174.900 -0.166 0.000 1.350 214 G CA 1.029 45.705 45.100 -0.706 0.000 0.836 214 G HN 0.595 nan 8.290 nan 0.000 0.548 215 K N 1.587 121.905 120.400 -0.136 0.000 2.057 215 K HA 0.431 4.752 4.320 0.003 0.000 0.206 215 K C 2.792 179.364 176.600 -0.047 0.000 1.050 215 K CA 2.406 58.659 56.287 -0.058 0.000 0.935 215 K CB -0.552 31.921 32.500 -0.045 0.000 0.715 215 K HN 0.913 nan 8.250 nan 0.000 0.439 216 A N -0.108 122.685 122.820 -0.046 0.000 1.929 216 A HA -0.063 4.259 4.320 0.003 0.000 0.216 216 A C 0.763 178.376 177.584 0.049 0.000 1.176 216 A CA 0.545 52.593 52.037 0.018 0.000 0.628 216 A CB -0.725 18.311 19.000 0.060 0.000 0.816 216 A HN 0.488 nan 8.150 nan 0.000 0.444 217 Y N 0.857 121.076 120.300 -0.135 0.000 2.550 217 Y HA 0.154 4.706 4.550 0.003 0.000 0.343 217 Y C 1.627 177.444 175.900 -0.139 0.000 1.245 217 Y CA 1.026 58.958 58.100 -0.280 0.000 1.462 217 Y CB 0.424 38.584 38.460 -0.500 0.000 1.340 217 Y HN 0.638 nan 8.280 nan 0.000 0.604 218 R N 0.874 120.786 120.500 -0.980 0.000 3.928 218 R HA -0.374 3.968 4.340 0.003 0.000 0.417 218 R C 1.104 177.256 176.300 -0.247 0.000 0.647 218 R CA 1.918 57.698 56.100 -0.532 0.000 1.610 218 R CB -1.626 28.528 30.300 -0.243 0.000 2.164 218 R HN 0.583 nan 8.270 nan 0.000 0.406 219 K N 1.645 121.946 120.400 -0.164 0.000 2.097 219 K HA 0.041 4.363 4.320 0.003 0.000 0.206 219 K C 0.089 176.638 176.600 -0.085 0.000 1.049 219 K CA 2.019 58.256 56.287 -0.084 0.000 0.933 219 K CB 0.069 32.547 32.500 -0.036 0.000 0.717 219 K HN 0.502 nan 8.250 nan 0.000 0.442 220 D N -0.841 119.490 120.400 -0.115 0.000 2.970 220 D HA 0.209 4.851 4.640 0.003 0.000 0.230 220 D C -2.778 173.368 176.300 -0.257 0.000 1.276 220 D CA -1.932 52.002 54.000 -0.110 0.000 0.910 220 D CB 1.834 42.640 40.800 0.011 0.000 1.590 220 D HN -0.183 nan 8.370 nan 0.000 0.551 224 K N 5.173 125.331 120.400 -0.403 0.000 2.474 224 K HA 0.540 4.861 4.320 0.003 0.000 0.313 224 K C -2.598 173.699 176.600 -0.504 0.000 1.204 224 K CA -0.594 55.549 56.287 -0.239 0.000 1.122 224 K CB 0.390 32.882 32.500 -0.015 0.000 1.407 224 K HN 1.077 nan 8.250 nan 0.000 0.450 225 L N 0.000 120.930 121.223 -0.488 0.000 2.949 225 L HA 0.000 4.342 4.340 0.003 0.000 0.249 225 L CA 0.000 54.585 54.840 -0.425 0.000 0.813 225 L CB 0.000 41.590 42.059 -0.782 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502