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 1xmo_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.891 174.900 -0.015 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 N N -0.112 118.580 118.700 -0.014 0.000 3.630 3 N HA 0.716 5.456 4.740 -0.000 0.000 0.345 3 N C -0.674 174.811 175.510 -0.041 0.000 1.621 3 N CA -1.119 51.912 53.050 -0.032 0.000 0.678 3 N CB 0.736 39.206 38.487 -0.028 0.000 2.628 3 N HN 0.171 nan 8.380 nan 0.000 0.616 4 K N -0.136 120.224 120.400 -0.066 0.000 7.179 4 K HA -0.135 4.185 4.320 -0.000 0.000 0.702 4 K C -1.318 175.213 176.600 -0.116 0.000 2.556 4 K CA 0.378 56.612 56.287 -0.089 0.000 1.884 4 K CB -0.929 31.562 32.500 -0.014 0.000 2.172 4 K HN 0.519 nan 8.250 nan 0.000 0.261 5 I N -0.062 120.398 120.570 -0.183 0.000 2.440 5 I HA 0.222 4.392 4.170 -0.000 0.000 0.294 5 I C 0.921 176.982 176.117 -0.094 0.000 0.995 5 I CA -0.444 60.761 61.300 -0.157 0.000 1.306 5 I CB 0.864 38.726 38.000 -0.230 0.000 1.407 5 I HN 0.508 nan 8.210 nan 0.000 0.501 6 H N 7.152 126.079 119.070 -0.238 0.000 3.237 6 H HA 0.001 4.557 4.556 -0.000 0.000 0.270 6 H C -1.357 173.810 175.328 -0.269 0.000 0.900 6 H CA -1.002 54.819 56.048 -0.378 0.000 1.415 6 H CB 0.798 30.347 29.762 -0.355 0.000 1.484 6 H HN 0.527 nan 8.280 nan 0.000 0.540 7 P HA -0.246 nan 4.420 nan 0.000 0.219 7 P C 1.280 178.528 177.300 -0.087 0.000 1.144 7 P CA 1.270 64.381 63.100 0.018 0.000 0.806 7 P CB 0.312 32.012 31.700 0.001 0.000 0.771 8 I N -0.314 120.044 120.570 -0.353 0.000 2.260 8 I HA -0.058 4.112 4.170 -0.000 0.000 0.237 8 I C 2.772 178.580 176.117 -0.516 0.000 1.075 8 I CA 1.419 62.417 61.300 -0.504 0.000 1.376 8 I CB -1.192 36.374 38.000 -0.723 0.000 1.107 8 I HN -0.028 nan 8.210 nan 0.000 0.420 9 G N 0.900 109.290 108.800 -0.683 0.000 2.503 9 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.221 9 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.221 9 G C 1.527 176.317 174.900 -0.184 0.000 1.131 9 G CA 0.614 45.478 45.100 -0.394 0.000 0.756 9 G HN 0.337 nan 8.290 nan 0.000 0.572 10 F N 0.898 120.684 119.950 -0.273 0.000 2.699 10 F HA 0.236 4.763 4.527 -0.000 0.000 0.298 10 F C 2.215 177.912 175.800 -0.171 0.000 1.154 10 F CA 0.267 58.154 58.000 -0.188 0.000 1.457 10 F CB 0.147 39.056 39.000 -0.152 0.000 1.106 10 F HN 0.037 nan 8.300 nan 0.000 0.585 11 R N -0.922 119.406 120.500 -0.285 0.000 2.509 11 R HA 0.224 4.564 4.340 -0.000 0.000 0.297 11 R C 1.941 178.055 176.300 -0.310 0.000 0.951 11 R CA -0.084 55.811 56.100 -0.343 0.000 1.103 11 R CB 0.195 30.346 30.300 -0.250 0.000 1.283 11 R HN 0.268 nan 8.270 nan 0.000 0.534 12 L N -0.285 120.703 121.223 -0.391 0.000 2.081 12 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 12 L C 2.255 178.923 176.870 -0.335 0.000 1.080 12 L CA 1.899 56.391 54.840 -0.580 0.000 0.754 12 L CB -0.688 40.813 42.059 -0.931 0.000 0.893 12 L HN 0.398 nan 8.230 nan 0.000 0.433 13 G N -0.125 108.567 108.800 -0.180 0.000 2.440 13 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 13 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 13 G C 1.119 176.012 174.900 -0.011 0.000 1.154 13 G CA 0.653 45.739 45.100 -0.023 0.000 0.767 13 G HN 0.129 nan 8.290 nan 0.000 0.552 14 I N -0.708 119.809 120.570 -0.088 0.000 4.235 14 I HA 0.172 4.342 4.170 -0.000 0.000 0.228 14 I C 1.621 177.697 176.117 -0.067 0.000 1.088 14 I CA 0.486 61.750 61.300 -0.060 0.000 1.466 14 I CB -0.626 37.324 38.000 -0.084 0.000 1.351 14 I HN 0.133 nan 8.210 nan 0.000 0.433 15 T N 1.151 115.672 114.554 -0.055 0.000 2.467 15 T HA -0.181 4.169 4.350 -0.000 0.000 0.412 15 T C 0.215 174.885 174.700 -0.050 0.000 0.874 15 T CA 0.781 62.859 62.100 -0.038 0.000 3.944 15 T CB -0.941 67.910 68.868 -0.029 0.000 0.544 15 T HN 0.688 nan 8.240 nan 0.000 0.197 16 R N -0.228 120.245 120.500 -0.045 0.000 5.589 16 R HA 0.214 4.554 4.340 -0.000 0.000 0.242 16 R C -2.397 173.876 176.300 -0.046 0.000 0.936 16 R CA -0.366 55.697 56.100 -0.062 0.000 1.469 16 R CB 0.485 30.702 30.300 -0.137 0.000 1.190 16 R HN 0.365 nan 8.270 nan 0.000 0.721 17 D N 2.647 123.077 120.400 0.050 0.000 2.340 17 D HA 0.352 4.992 4.640 -0.000 0.000 0.240 17 D C 0.267 176.722 176.300 0.260 0.000 1.001 17 D CA -0.294 53.876 54.000 0.282 0.000 0.888 17 D CB 1.020 41.988 40.800 0.281 0.000 1.310 17 D HN 0.240 nan 8.370 nan 0.000 0.474 18 W N 0.395 121.665 121.300 -0.049 0.000 2.026 18 W HA -0.053 4.607 4.660 0.000 0.000 0.349 18 W C 1.186 177.685 176.519 -0.034 0.000 1.329 18 W CA -0.112 57.202 57.345 -0.053 0.000 1.423 18 W CB 0.380 29.795 29.460 -0.076 0.000 1.324 18 W HN 0.376 nan 8.180 nan 0.000 0.671 19 E N -0.229 120.109 120.200 0.231 0.000 2.465 19 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 19 E C -0.660 176.046 176.600 0.175 0.000 1.028 19 E CA 0.151 56.633 56.400 0.137 0.000 0.899 19 E CB 0.470 30.226 29.700 0.092 0.000 1.032 19 E HN 0.126 nan 8.360 nan 0.000 0.468 20 S N 0.442 116.264 115.700 0.204 0.000 2.392 20 S HA 0.218 4.688 4.470 -0.000 0.000 0.246 20 S C -0.559 174.012 174.600 -0.049 0.000 0.999 20 S CA -0.722 57.605 58.200 0.212 0.000 1.059 20 S CB 0.686 64.096 63.200 0.351 0.000 1.194 20 S HN 0.104 nan 8.310 nan 0.000 0.421 21 R N 3.196 123.718 120.500 0.038 0.000 3.956 21 R HA 0.290 4.630 4.340 -0.000 0.000 0.237 21 R C -0.566 175.733 176.300 -0.000 0.000 1.552 21 R CA -0.305 55.720 56.100 -0.125 0.000 1.529 21 R CB 0.281 30.544 30.300 -0.062 0.000 1.376 21 R HN 0.639 nan 8.270 nan 0.000 0.733 22 W N 1.164 122.391 121.300 -0.120 0.000 2.998 22 W HA 0.286 4.946 4.660 -0.000 0.000 0.335 22 W C -1.444 175.013 176.519 -0.103 0.000 1.110 22 W CA -1.768 55.524 57.345 -0.088 0.000 1.230 22 W CB -0.019 29.385 29.460 -0.093 0.000 1.405 22 W HN 0.078 nan 8.180 nan 0.000 0.493 23 Y N 2.725 123.088 120.300 0.106 0.000 2.298 23 Y HA 0.607 5.157 4.550 -0.000 0.000 0.329 23 Y C -0.343 175.676 175.900 0.199 0.000 1.293 23 Y CA 0.394 58.514 58.100 0.033 0.000 1.388 23 Y CB 1.245 39.718 38.460 0.021 0.000 1.309 23 Y HN 0.716 nan 8.280 nan 0.000 0.544 24 A N 1.873 124.175 122.820 -0.863 0.000 2.597 24 A HA 0.585 4.905 4.320 -0.000 0.000 0.292 24 A C -0.996 176.255 177.584 -0.556 0.000 1.057 24 A CA -0.323 51.507 52.037 -0.346 0.000 0.674 24 A CB 0.381 19.396 19.000 0.025 0.000 1.278 24 A HN 1.186 nan 8.150 nan 0.000 0.416 25 G N 0.430 109.193 108.800 -0.062 0.000 2.412 25 G HA2 0.492 4.452 3.960 -0.000 0.000 0.318 25 G HA3 0.492 4.452 3.960 -0.000 0.000 0.318 25 G C 0.654 175.595 174.900 0.069 0.000 1.146 25 G CA -0.264 44.860 45.100 0.039 0.000 0.882 25 G HN 0.904 nan 8.290 nan 0.000 0.501 26 K N 1.153 121.581 120.400 0.047 0.000 2.304 26 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 26 K C 1.472 178.097 176.600 0.042 0.000 1.044 26 K CA 1.317 57.619 56.287 0.025 0.000 0.932 26 K CB -0.177 32.326 32.500 0.006 0.000 0.735 26 K HN 0.578 nan 8.250 nan 0.000 0.468 27 K N 0.491 120.939 120.400 0.080 0.000 2.243 27 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 27 K C 2.135 178.840 176.600 0.175 0.000 1.051 27 K CA 0.877 57.233 56.287 0.116 0.000 0.970 27 K CB 0.135 32.708 32.500 0.121 0.000 0.755 27 K HN 0.288 nan 8.250 nan 0.000 0.465 28 Q N -1.094 118.804 119.800 0.164 0.000 2.431 28 Q HA 0.054 4.394 4.340 -0.000 0.000 0.244 28 Q C 1.381 177.450 176.000 0.114 0.000 0.880 28 Q CA -0.027 55.914 55.803 0.230 0.000 0.954 28 Q CB 0.010 28.863 28.738 0.191 0.000 1.105 28 Q HN 0.220 nan 8.270 nan 0.000 0.558 29 Y N 2.501 122.812 120.300 0.019 0.000 2.073 29 Y HA -0.446 4.104 4.550 -0.000 0.000 0.270 29 Y C 2.532 178.460 175.900 0.047 0.000 1.226 29 Y CA 2.358 60.507 58.100 0.081 0.000 1.117 29 Y CB 0.044 38.475 38.460 -0.049 0.000 0.939 29 Y HN 0.022 nan 8.280 nan 0.000 0.504 30 R N -0.792 119.786 120.500 0.130 0.000 2.081 30 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 30 R C 1.944 178.200 176.300 -0.074 0.000 1.131 30 R CA 1.990 58.069 56.100 -0.036 0.000 0.960 30 R CB -0.518 29.619 30.300 -0.271 0.000 0.856 30 R HN 0.524 nan 8.270 nan 0.000 0.436 31 H N 0.225 119.361 119.070 0.110 0.000 2.470 31 H HA -0.018 4.538 4.556 -0.000 0.000 0.289 31 H C 1.885 177.207 175.328 -0.010 0.000 1.033 31 H CA 0.905 56.979 56.048 0.042 0.000 1.331 31 H CB 0.000 29.773 29.762 0.018 0.000 1.414 31 H HN 0.258 nan 8.280 nan 0.000 0.545 32 L N 0.604 121.854 121.223 0.045 0.000 2.599 32 L HA -0.016 4.324 4.340 -0.000 0.000 0.230 32 L C 1.842 178.634 176.870 -0.130 0.000 1.141 32 L CA -0.003 54.699 54.840 -0.230 0.000 0.877 32 L CB 0.117 41.828 42.059 -0.580 0.000 1.009 32 L HN 0.100 nan 8.230 nan 0.000 0.447 33 L N -0.742 120.569 121.223 0.145 0.000 2.347 33 L HA 0.034 4.374 4.340 -0.000 0.000 0.196 33 L C 1.978 178.929 176.870 0.135 0.000 1.072 33 L CA 1.085 56.075 54.840 0.250 0.000 0.817 33 L CB -0.160 42.081 42.059 0.303 0.000 1.029 33 L HN 0.032 nan 8.230 nan 0.000 0.478 34 L N -0.125 121.162 121.223 0.107 0.000 2.263 34 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 34 L C 2.312 179.210 176.870 0.046 0.000 1.111 34 L CA 1.544 56.430 54.840 0.078 0.000 0.773 34 L CB -0.079 42.028 42.059 0.081 0.000 0.906 34 L HN 0.525 nan 8.230 nan 0.000 0.439 35 E N -0.016 120.194 120.200 0.017 0.000 2.006 35 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 35 E C 1.598 178.190 176.600 -0.013 0.000 0.993 35 E CA 1.732 58.117 56.400 -0.025 0.000 0.808 35 E CB 0.074 29.715 29.700 -0.098 0.000 0.764 35 E HN 0.486 nan 8.360 nan 0.000 0.449 36 D N 0.173 120.570 120.400 -0.005 0.000 2.190 36 D HA -0.209 4.431 4.640 -0.000 0.000 0.200 36 D C 1.893 178.226 176.300 0.054 0.000 0.992 36 D CA 1.028 55.048 54.000 0.034 0.000 0.854 36 D CB -0.341 40.525 40.800 0.111 0.000 0.936 36 D HN 0.131 nan 8.370 nan 0.000 0.462 37 Q N 0.305 120.144 119.800 0.064 0.000 2.167 37 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 37 Q C 1.847 177.871 176.000 0.039 0.000 0.970 37 Q CA 1.198 57.036 55.803 0.059 0.000 0.855 37 Q CB 0.139 28.916 28.738 0.066 0.000 0.911 37 Q HN 0.078 nan 8.270 nan 0.000 0.438 38 R N -0.175 120.343 120.500 0.030 0.000 2.073 38 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 38 R C 2.321 178.630 176.300 0.015 0.000 1.120 38 R CA 1.102 57.214 56.100 0.020 0.000 0.967 38 R CB -0.662 29.645 30.300 0.012 0.000 0.862 38 R HN 0.383 nan 8.270 nan 0.000 0.436 39 I N 1.005 121.582 120.570 0.012 0.000 2.052 39 I HA -0.354 3.816 4.170 -0.000 0.000 0.235 39 I C 2.487 178.613 176.117 0.015 0.000 1.046 39 I CA 1.636 62.941 61.300 0.009 0.000 1.308 39 I CB -0.368 37.636 38.000 0.006 0.000 1.031 39 I HN 0.152 nan 8.210 nan 0.000 0.395 40 R N 0.656 121.170 120.500 0.023 0.000 2.211 40 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 40 R C 2.245 178.553 176.300 0.015 0.000 1.144 40 R CA 1.141 57.254 56.100 0.021 0.000 0.992 40 R CB -0.719 29.598 30.300 0.029 0.000 0.869 40 R HN 0.552 nan 8.270 nan 0.000 0.462 41 G N 0.797 109.608 108.800 0.018 0.000 2.448 41 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 41 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 41 G C 1.354 176.262 174.900 0.013 0.000 1.127 41 G CA 0.338 45.447 45.100 0.016 0.000 0.766 41 G HN 0.154 nan 8.290 nan 0.000 0.552 42 L N -0.696 120.534 121.223 0.013 0.000 2.185 42 L HA 0.229 4.569 4.340 -0.000 0.000 0.198 42 L C 2.847 179.726 176.870 0.015 0.000 1.079 42 L CA 0.203 55.051 54.840 0.014 0.000 0.780 42 L CB -0.352 41.714 42.059 0.011 0.000 0.955 42 L HN 0.169 nan 8.230 nan 0.000 0.462 43 L N 0.017 121.248 121.223 0.014 0.000 1.944 43 L HA -0.271 4.069 4.340 -0.000 0.000 0.218 43 L C 2.372 179.246 176.870 0.005 0.000 1.075 43 L CA 1.691 56.540 54.840 0.015 0.000 0.767 43 L CB -0.666 41.403 42.059 0.016 0.000 0.890 43 L HN 0.279 nan 8.230 nan 0.000 0.434 44 E N -0.198 119.997 120.200 -0.008 0.000 2.396 44 E HA -0.186 4.164 4.350 -0.000 0.000 0.200 44 E C 1.374 177.943 176.600 -0.051 0.000 1.023 44 E CA 0.643 57.018 56.400 -0.041 0.000 0.857 44 E CB 0.057 29.735 29.700 -0.038 0.000 0.775 44 E HN 0.312 nan 8.360 nan 0.000 0.525 45 K N -0.131 120.264 120.400 -0.009 0.000 2.374 45 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 45 K C 0.923 177.551 176.600 0.047 0.000 1.040 45 K CA 0.193 56.488 56.287 0.013 0.000 1.085 45 K CB 1.005 33.514 32.500 0.015 0.000 0.873 45 K HN 0.049 nan 8.250 nan 0.000 0.539 46 E N -0.162 120.066 120.200 0.048 0.000 3.100 46 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 46 E C 0.636 177.286 176.600 0.082 0.000 1.097 46 E CA 0.060 56.496 56.400 0.060 0.000 1.339 46 E CB 0.079 29.801 29.700 0.037 0.000 1.330 46 E HN -0.050 nan 8.360 nan 0.000 0.511 47 L N 2.905 124.166 121.223 0.064 0.000 2.949 47 L HA -0.040 4.300 4.340 -0.000 0.000 0.263 47 L C 1.466 178.408 176.870 0.120 0.000 1.190 47 L CA 0.446 55.329 54.840 0.072 0.000 1.022 47 L CB -1.470 40.617 42.059 0.048 0.000 1.313 47 L HN 0.155 nan 8.230 nan 0.000 0.413 48 Y N 1.426 121.720 120.300 -0.009 0.000 2.034 48 Y HA -0.349 4.201 4.550 -0.000 0.000 0.269 48 Y C 2.686 178.575 175.900 -0.018 0.000 1.125 48 Y CA 1.522 59.612 58.100 -0.017 0.000 1.097 48 Y CB -0.731 37.716 38.460 -0.022 0.000 0.978 48 Y HN 0.467 nan 8.280 nan 0.000 0.480 49 S N 0.295 116.130 115.700 0.226 0.000 2.461 49 S HA -0.256 4.214 4.470 -0.000 0.000 0.246 49 S C 2.041 176.683 174.600 0.071 0.000 1.007 49 S CA 1.108 59.343 58.200 0.059 0.000 0.976 49 S CB -1.102 62.084 63.200 -0.024 0.000 0.763 49 S HN 0.550 nan 8.310 nan 0.000 0.508 50 A N 1.363 124.236 122.820 0.088 0.000 1.975 50 A HA 0.519 4.839 4.320 -0.000 0.000 0.215 50 A C 1.619 179.239 177.584 0.060 0.000 1.170 50 A CA 0.637 52.708 52.037 0.058 0.000 0.656 50 A CB -0.812 18.219 19.000 0.050 0.000 0.821 50 A HN 1.651 nan 8.150 nan 0.000 0.449 51 G N 0.099 108.948 108.800 0.082 0.000 2.797 51 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.192 51 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.192 51 G C 0.229 175.155 174.900 0.043 0.000 1.101 51 G CA -0.168 44.969 45.100 0.061 0.000 0.930 51 G HN 1.293 nan 8.290 nan 0.000 0.512 52 L N -1.859 119.379 121.223 0.026 0.000 4.269 52 L HA 0.432 4.772 4.340 -0.000 0.000 0.276 52 L C 2.029 178.897 176.870 -0.002 0.000 1.307 52 L CA 0.688 55.533 54.840 0.008 0.000 0.933 52 L CB -1.198 40.842 42.059 -0.033 0.000 1.380 52 L HN 0.678 nan 8.230 nan 0.000 0.398 53 A N 1.456 124.288 122.820 0.020 0.000 2.067 53 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 53 A C 1.540 179.118 177.584 -0.010 0.000 1.395 53 A CA 1.880 53.926 52.037 0.014 0.000 0.821 53 A CB -0.333 18.701 19.000 0.058 0.000 0.822 53 A HN 0.704 nan 8.150 nan 0.000 0.502 54 R N -1.214 119.270 120.500 -0.027 0.000 2.451 54 R HA 0.505 4.845 4.340 -0.000 0.000 0.307 54 R C -1.929 174.263 176.300 -0.180 0.000 0.965 54 R CA -0.439 55.591 56.100 -0.117 0.000 0.865 54 R CB 1.678 31.871 30.300 -0.179 0.000 1.174 54 R HN 0.229 nan 8.270 nan 0.000 0.455 55 V N 5.373 125.240 119.914 -0.079 0.000 2.353 55 V HA 0.123 4.243 4.120 -0.000 0.000 0.264 55 V C -0.138 175.937 176.094 -0.032 0.000 1.049 55 V CA -0.300 61.977 62.300 -0.038 0.000 0.896 55 V CB 1.012 32.838 31.823 0.005 0.000 1.025 55 V HN 0.788 nan 8.190 nan 0.000 0.475 56 D N 4.246 124.619 120.400 -0.046 0.000 2.425 56 D HA 0.693 5.333 4.640 -0.000 0.000 0.274 56 D C -0.132 176.207 176.300 0.065 0.000 1.242 56 D CA -0.059 53.947 54.000 0.011 0.000 1.060 56 D CB 0.855 41.659 40.800 0.007 0.000 1.112 56 D HN 0.353 nan 8.370 nan 0.000 0.561 57 I N -0.977 119.655 120.570 0.104 0.000 2.714 57 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 57 I C -1.140 175.075 176.117 0.164 0.000 1.663 57 I CA -0.495 60.870 61.300 0.108 0.000 1.011 57 I CB 1.849 39.920 38.000 0.118 0.000 1.462 57 I HN 0.277 nan 8.210 nan 0.000 0.476 58 E N 4.053 124.310 120.200 0.095 0.000 2.450 58 E HA 0.793 5.143 4.350 -0.000 0.000 0.272 58 E C -1.303 175.304 176.600 0.013 0.000 0.967 58 E CA -1.065 55.408 56.400 0.120 0.000 0.818 58 E CB 3.267 33.017 29.700 0.084 0.000 1.401 58 E HN 0.399 nan 8.360 nan 0.000 0.450 59 R N -0.958 119.570 120.500 0.047 0.000 2.752 59 R HA 0.662 5.002 4.340 -0.000 0.000 0.277 59 R C -1.095 175.229 176.300 0.040 0.000 1.024 59 R CA -0.040 56.043 56.100 -0.027 0.000 0.866 59 R CB 1.516 31.710 30.300 -0.175 0.000 1.278 59 R HN 0.556 nan 8.270 nan 0.000 0.473 60 A N -0.243 122.586 122.820 0.015 0.000 2.431 60 A HA 0.543 4.863 4.320 -0.000 0.000 0.149 60 A C -1.028 176.566 177.584 0.017 0.000 1.903 60 A CA 0.590 52.647 52.037 0.033 0.000 1.329 60 A CB 0.674 19.688 19.000 0.023 0.000 1.467 60 A HN 1.129 nan 8.150 nan 0.000 0.352 61 A N 0.200 123.015 122.820 -0.008 0.000 1.546 61 A HA 0.466 4.786 4.320 -0.000 0.000 0.249 61 A C -0.195 177.370 177.584 -0.031 0.000 1.020 61 A CA 0.343 52.372 52.037 -0.013 0.000 0.846 61 A CB -0.573 18.425 19.000 -0.004 0.000 0.982 61 A HN 0.607 nan 8.150 nan 0.000 0.341 62 D N 0.242 120.612 120.400 -0.050 0.000 2.955 62 D HA -0.160 4.480 4.640 -0.000 0.000 0.226 62 D C -0.090 176.174 176.300 -0.061 0.000 1.178 62 D CA 1.726 55.691 54.000 -0.059 0.000 0.808 62 D CB -0.492 40.283 40.800 -0.040 0.000 1.099 62 D HN 0.696 nan 8.370 nan 0.000 0.421 63 N N -0.244 118.416 118.700 -0.067 0.000 2.370 63 N HA 0.536 5.276 4.740 -0.000 0.000 0.303 63 N C -0.338 175.120 175.510 -0.085 0.000 1.103 63 N CA -0.325 52.691 53.050 -0.057 0.000 0.848 63 N CB 2.563 41.030 38.487 -0.033 0.000 1.235 63 N HN -0.177 nan 8.380 nan 0.000 0.496 64 V N 0.980 120.852 119.914 -0.070 0.000 2.655 64 V HA 0.320 4.440 4.120 -0.000 0.000 0.301 64 V C 0.890 176.963 176.094 -0.034 0.000 1.082 64 V CA -0.739 61.513 62.300 -0.080 0.000 0.899 64 V CB 1.417 33.174 31.823 -0.109 0.000 1.014 64 V HN 0.824 nan 8.190 nan 0.000 0.429 65 A N 3.751 126.565 122.820 -0.010 0.000 1.855 65 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 65 A C 1.345 178.942 177.584 0.023 0.000 1.191 65 A CA 1.520 53.567 52.037 0.017 0.000 0.613 65 A CB -0.249 18.776 19.000 0.042 0.000 0.829 65 A HN 1.706 nan 8.150 nan 0.000 0.442 66 V N 0.563 120.491 119.914 0.023 0.000 5.479 66 V HA -0.205 3.915 4.120 -0.000 0.000 0.289 66 V C 0.442 176.567 176.094 0.051 0.000 0.595 66 V CA 1.148 63.465 62.300 0.029 0.000 0.649 66 V CB -2.974 28.856 31.823 0.012 0.000 0.390 66 V HN 0.579 nan 8.190 nan 0.000 0.974 67 T N 0.871 115.469 114.554 0.074 0.000 4.475 67 T HA 0.276 4.626 4.350 -0.000 0.000 0.254 67 T C 0.496 175.314 174.700 0.197 0.000 1.160 67 T CA -0.074 62.100 62.100 0.123 0.000 1.091 67 T CB -0.002 68.955 68.868 0.149 0.000 1.377 67 T HN 0.387 nan 8.240 nan 0.000 1.057 68 V N 3.850 123.851 119.914 0.144 0.000 2.540 68 V HA 0.010 4.130 4.120 -0.000 0.000 0.297 68 V C 0.844 177.094 176.094 0.259 0.000 1.024 68 V CA 0.020 62.414 62.300 0.156 0.000 1.105 68 V CB -0.336 31.537 31.823 0.085 0.000 0.938 68 V HN 0.731 nan 8.190 nan 0.000 0.482 69 H N 3.247 122.328 119.070 0.018 0.000 2.463 69 H HA 0.746 5.302 4.556 -0.000 0.000 0.332 69 H C -0.412 174.923 175.328 0.011 0.000 1.127 69 H CA -0.810 55.247 56.048 0.015 0.000 1.238 69 H CB 2.031 31.802 29.762 0.016 0.000 1.478 69 H HN 0.580 nan 8.280 nan 0.000 0.499 70 V N -1.097 118.877 119.914 0.100 0.000 3.242 70 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 70 V C 0.344 176.456 176.094 0.031 0.000 1.352 70 V CA -0.725 61.611 62.300 0.060 0.000 1.052 70 V CB 1.285 33.136 31.823 0.048 0.000 1.101 70 V HN 0.825 nan 8.190 nan 0.000 0.446 71 A N 0.149 122.986 122.820 0.028 0.000 1.984 71 A HA 0.278 4.598 4.320 -0.000 0.000 0.214 71 A C 1.076 178.665 177.584 0.009 0.000 1.173 71 A CA 0.701 52.747 52.037 0.015 0.000 0.673 71 A CB -0.086 18.924 19.000 0.016 0.000 0.830 71 A HN 0.792 nan 8.150 nan 0.000 0.453 72 K N 0.494 120.902 120.400 0.013 0.000 2.602 72 K HA 0.206 4.526 4.320 -0.000 0.000 0.201 72 K C -2.251 174.354 176.600 0.009 0.000 1.070 72 K CA -1.686 54.605 56.287 0.008 0.000 1.026 72 K CB 1.373 33.879 32.500 0.009 0.000 1.534 72 K HN 0.209 nan 8.250 nan 0.000 0.560 73 P HA -0.197 nan 4.420 nan 0.000 0.216 73 P C 1.004 178.306 177.300 0.003 0.000 1.150 73 P CA 1.171 64.272 63.100 0.002 0.000 0.843 73 P CB 0.096 31.791 31.700 -0.008 0.000 0.787 74 G N -0.363 108.437 108.800 -0.000 0.000 3.297 74 G HA2 0.164 4.124 3.960 -0.000 0.000 0.225 74 G HA3 0.164 4.124 3.960 -0.000 0.000 0.225 74 G C 0.888 175.789 174.900 0.001 0.000 1.171 74 G CA -0.005 45.095 45.100 -0.001 0.000 1.652 74 G HN 0.246 nan 8.290 nan 0.000 0.564 75 V N -1.325 118.592 119.914 0.005 0.000 3.151 75 V HA -0.013 4.107 4.120 -0.000 0.000 0.235 75 V C 2.212 178.313 176.094 0.011 0.000 1.501 75 V CA 0.259 62.564 62.300 0.008 0.000 1.211 75 V CB 0.435 32.266 31.823 0.012 0.000 1.049 75 V HN 0.159 nan 8.190 nan 0.000 0.455 76 V N 0.919 120.841 119.914 0.014 0.000 3.041 76 V HA -0.049 4.071 4.120 -0.000 0.000 0.260 76 V C 1.917 178.017 176.094 0.010 0.000 1.105 76 V CA 1.391 63.700 62.300 0.015 0.000 1.125 76 V CB -0.231 31.604 31.823 0.019 0.000 0.730 76 V HN 0.348 nan 8.190 nan 0.000 0.479 77 I N -0.652 119.922 120.570 0.006 0.000 4.169 77 I HA 0.491 4.661 4.170 -0.000 0.000 0.230 77 I C 1.571 177.689 176.117 0.002 0.000 1.009 77 I CA 1.647 62.949 61.300 0.003 0.000 1.554 77 I CB -1.158 36.842 38.000 0.001 0.000 1.437 77 I HN 0.369 nan 8.210 nan 0.000 0.458 78 G N 1.926 110.727 108.800 0.001 0.000 2.659 78 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 78 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 78 G C -0.209 174.690 174.900 -0.002 0.000 1.191 78 G CA -0.203 44.897 45.100 -0.001 0.000 1.141 78 G HN 0.543 nan 8.290 nan 0.000 0.581 79 R N 1.547 122.046 120.500 -0.002 0.000 2.235 79 R HA 0.532 4.872 4.340 -0.000 0.000 0.338 79 R C 1.210 177.509 176.300 -0.002 0.000 1.087 79 R CA 0.547 56.645 56.100 -0.002 0.000 0.948 79 R CB 0.749 31.048 30.300 -0.002 0.000 1.099 79 R HN 2.513 nan 8.270 nan 0.000 0.483 80 G N 2.397 111.196 108.800 -0.002 0.000 3.548 80 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.224 80 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.224 80 G C 0.585 175.484 174.900 -0.002 0.000 1.351 80 G CA 0.352 45.451 45.100 -0.002 0.000 0.905 80 G HN 0.906 nan 8.290 nan 0.000 0.561 81 G N -1.299 107.501 108.800 -0.001 0.000 4.032 81 G HA2 0.463 4.423 3.960 -0.000 0.000 0.209 81 G HA3 0.463 4.423 3.960 -0.000 0.000 0.209 81 G C 0.555 175.455 174.900 0.000 0.000 1.510 81 G CA 1.445 46.545 45.100 -0.001 0.000 0.955 81 G HN 1.400 nan 8.290 nan 0.000 0.583 82 E N 0.243 120.443 120.200 -0.000 0.000 3.472 82 E HA -0.403 3.947 4.350 -0.000 0.000 0.466 82 E C 1.922 178.523 176.600 0.001 0.000 1.624 82 E CA 2.671 59.071 56.400 0.000 0.000 1.184 82 E CB -1.098 28.602 29.700 -0.000 0.000 1.266 82 E HN 0.377 nan 8.360 nan 0.000 0.416 83 R N 0.392 120.893 120.500 0.002 0.000 2.122 83 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 83 R C 2.792 179.095 176.300 0.005 0.000 1.129 83 R CA 2.421 58.523 56.100 0.004 0.000 0.925 83 R CB -0.877 29.426 30.300 0.006 0.000 0.850 83 R HN 0.640 nan 8.270 nan 0.000 0.431 84 I N 0.757 121.330 120.570 0.005 0.000 2.367 84 I HA -0.364 3.806 4.170 -0.000 0.000 0.256 84 I C 2.325 178.445 176.117 0.004 0.000 1.132 84 I CA 1.795 63.099 61.300 0.006 0.000 1.397 84 I CB -0.123 37.880 38.000 0.005 0.000 1.074 84 I HN 0.266 nan 8.210 nan 0.000 0.435 85 R N 0.500 121.002 120.500 0.002 0.000 2.073 85 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 85 R C 1.902 178.203 176.300 0.001 0.000 1.120 85 R CA 2.176 58.276 56.100 0.001 0.000 0.967 85 R CB -0.828 29.472 30.300 -0.000 0.000 0.862 85 R HN 0.313 nan 8.270 nan 0.000 0.436 86 V N 1.145 121.060 119.914 0.002 0.000 2.427 86 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 86 V C 2.362 178.458 176.094 0.002 0.000 1.051 86 V CA 1.640 63.941 62.300 0.002 0.000 1.048 86 V CB -0.571 31.253 31.823 0.002 0.000 0.666 86 V HN 0.250 nan 8.190 nan 0.000 0.456 87 L N -0.217 121.009 121.223 0.004 0.000 2.017 87 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 87 L C 2.675 179.547 176.870 0.002 0.000 1.073 87 L CA 1.661 56.504 54.840 0.005 0.000 0.745 87 L CB -0.627 41.438 42.059 0.009 0.000 0.894 87 L HN 0.193 nan 8.230 nan 0.000 0.432 88 R N -0.329 120.172 120.500 0.001 0.000 2.377 88 R HA -0.156 4.184 4.340 -0.000 0.000 0.207 88 R C 1.883 178.180 176.300 -0.004 0.000 1.075 88 R CA 0.639 56.738 56.100 -0.002 0.000 1.035 88 R CB -0.082 30.217 30.300 -0.002 0.000 0.857 88 R HN 0.513 nan 8.270 nan 0.000 0.475 89 E N 1.174 121.373 120.200 -0.003 0.000 2.083 89 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 89 E C 1.239 177.836 176.600 -0.004 0.000 0.950 89 E CA 0.151 56.549 56.400 -0.004 0.000 0.849 89 E CB 0.224 29.922 29.700 -0.002 0.000 0.827 89 E HN 0.223 nan 8.360 nan 0.000 0.465 90 E N 0.818 121.017 120.200 -0.001 0.000 2.273 90 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 90 E C 2.011 178.609 176.600 -0.003 0.000 1.002 90 E CA 0.486 56.886 56.400 -0.001 0.000 0.828 90 E CB -0.024 29.678 29.700 0.003 0.000 0.747 90 E HN 0.195 nan 8.360 nan 0.000 0.491 91 L N 1.031 122.251 121.223 -0.004 0.000 1.899 91 L HA -0.220 4.120 4.340 -0.000 0.000 0.223 91 L C 2.261 179.123 176.870 -0.013 0.000 1.088 91 L CA 2.320 57.155 54.840 -0.008 0.000 0.788 91 L CB -0.744 41.309 42.059 -0.009 0.000 0.889 91 L HN 0.049 nan 8.230 nan 0.000 0.431 92 A N -1.098 121.712 122.820 -0.015 0.000 2.076 92 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 92 A C 2.224 179.799 177.584 -0.015 0.000 1.160 92 A CA 1.519 53.545 52.037 -0.019 0.000 0.653 92 A CB -0.670 18.319 19.000 -0.019 0.000 0.801 92 A HN 0.485 nan 8.150 nan 0.000 0.455 93 K N -0.396 119.997 120.400 -0.011 0.000 2.049 93 K HA -0.210 4.110 4.320 -0.000 0.000 0.219 93 K C 1.339 177.933 176.600 -0.009 0.000 1.056 93 K CA 2.208 58.490 56.287 -0.009 0.000 0.946 93 K CB -0.481 32.016 32.500 -0.005 0.000 0.723 93 K HN 0.440 nan 8.250 nan 0.000 0.453 94 L N -0.772 120.445 121.223 -0.010 0.000 2.642 94 L HA 0.074 4.414 4.340 -0.000 0.000 0.233 94 L C 2.151 179.012 176.870 -0.014 0.000 1.077 94 L CA 1.006 55.840 54.840 -0.010 0.000 0.879 94 L CB -0.278 41.778 42.059 -0.005 0.000 1.151 94 L HN 0.293 nan 8.230 nan 0.000 0.495 95 T N -2.985 111.558 114.554 -0.019 0.000 2.978 95 T HA 0.103 4.453 4.350 -0.000 0.000 0.262 95 T C 1.361 176.041 174.700 -0.033 0.000 1.063 95 T CA 0.424 62.507 62.100 -0.028 0.000 1.140 95 T CB -0.632 68.215 68.868 -0.034 0.000 0.886 95 T HN 0.296 nan 8.240 nan 0.000 0.470 96 G N 2.156 110.939 108.800 -0.029 0.000 2.220 96 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 96 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 96 G C 0.401 175.279 174.900 -0.037 0.000 0.791 96 G CA 0.444 45.526 45.100 -0.029 0.000 1.197 96 G HN 0.523 nan 8.290 nan 0.000 0.336 97 K N 0.338 120.715 120.400 -0.039 0.000 2.706 97 K HA 0.037 4.357 4.320 -0.000 0.000 0.179 97 K C 0.677 177.253 176.600 -0.040 0.000 1.768 97 K CA 0.228 56.487 56.287 -0.047 0.000 1.281 97 K CB 0.195 32.655 32.500 -0.066 0.000 1.819 97 K HN 1.077 nan 8.250 nan 0.000 0.602 98 N N 1.418 120.097 118.700 -0.035 0.000 2.498 98 N HA -0.123 4.617 4.740 -0.000 0.000 0.275 98 N C -1.127 174.364 175.510 -0.032 0.000 1.306 98 N CA 0.824 53.857 53.050 -0.028 0.000 0.648 98 N CB -0.996 37.477 38.487 -0.024 0.000 0.918 98 N HN 0.033 nan 8.380 nan 0.000 0.520 99 V N 0.221 120.117 119.914 -0.030 0.000 2.932 99 V HA 0.961 5.081 4.120 -0.000 0.000 0.307 99 V C 0.918 177.000 176.094 -0.019 0.000 1.147 99 V CA -0.304 61.977 62.300 -0.030 0.000 0.951 99 V CB 1.331 33.126 31.823 -0.046 0.000 1.031 99 V HN 0.810 nan 8.190 nan 0.000 0.426 100 A N 3.092 125.904 122.820 -0.013 0.000 2.504 100 A HA 0.536 4.856 4.320 -0.000 0.000 0.257 100 A C 0.255 177.840 177.584 0.001 0.000 1.136 100 A CA 0.728 52.763 52.037 -0.004 0.000 0.823 100 A CB 0.024 19.024 19.000 0.001 0.000 1.085 100 A HN 1.856 nan 8.150 nan 0.000 0.521 101 L N 0.378 121.606 121.223 0.008 0.000 2.625 101 L HA 0.137 4.477 4.340 -0.000 0.000 0.295 101 L C -0.070 176.812 176.870 0.020 0.000 1.368 101 L CA -0.475 54.374 54.840 0.014 0.000 0.685 101 L CB -0.330 41.735 42.059 0.010 0.000 1.012 101 L HN 0.794 nan 8.230 nan 0.000 0.523 102 N N 0.057 118.772 118.700 0.025 0.000 2.178 102 N HA 0.175 4.915 4.740 -0.000 0.000 0.217 102 N C -0.550 174.980 175.510 0.032 0.000 1.342 102 N CA 0.458 53.523 53.050 0.026 0.000 0.884 102 N CB 1.062 39.569 38.487 0.033 0.000 1.105 102 N HN 0.058 nan 8.380 nan 0.000 0.444 103 V N 0.957 120.881 119.914 0.017 0.000 2.789 103 V HA 0.151 4.271 4.120 -0.000 0.000 0.300 103 V C -0.675 175.391 176.094 -0.045 0.000 1.184 103 V CA -0.765 61.541 62.300 0.009 0.000 0.930 103 V CB 2.037 33.864 31.823 0.007 0.000 1.041 103 V HN 0.500 nan 8.190 nan 0.000 0.430 104 Q N 2.102 121.835 119.800 -0.113 0.000 2.306 104 Q HA 0.615 4.955 4.340 -0.000 0.000 0.269 104 Q C -0.673 175.217 176.000 -0.182 0.000 1.053 104 Q CA -0.611 55.044 55.803 -0.247 0.000 0.879 104 Q CB 2.872 31.222 28.738 -0.646 0.000 1.344 104 Q HN 0.866 nan 8.270 nan 0.000 0.464 105 E N 0.247 120.353 120.200 -0.157 0.000 2.183 105 E HA 0.380 4.730 4.350 -0.000 0.000 0.271 105 E C -1.064 175.492 176.600 -0.072 0.000 0.919 105 E CA -0.639 55.712 56.400 -0.081 0.000 0.781 105 E CB 1.584 31.253 29.700 -0.051 0.000 1.140 105 E HN 0.241 nan 8.360 nan 0.000 0.402 106 V N 4.428 124.329 119.914 -0.022 0.000 2.415 106 V HA 0.019 4.139 4.120 -0.000 0.000 0.267 106 V C 0.007 176.100 176.094 -0.002 0.000 1.042 106 V CA -0.201 62.102 62.300 0.006 0.000 1.000 106 V CB 0.782 32.624 31.823 0.032 0.000 1.015 106 V HN 0.702 nan 8.190 nan 0.000 0.478 107 Q N 4.846 124.644 119.800 -0.003 0.000 2.381 107 Q HA 0.226 4.566 4.340 -0.000 0.000 0.243 107 Q C 0.328 176.329 176.000 0.001 0.000 1.154 107 Q CA 0.494 56.295 55.803 -0.005 0.000 0.899 107 Q CB -0.545 28.189 28.738 -0.007 0.000 1.396 107 Q HN 0.814 nan 8.270 nan 0.000 0.485 108 N N 2.545 121.246 118.700 0.000 0.000 2.438 108 N HA -0.118 4.622 4.740 -0.000 0.000 0.279 108 N C -2.290 173.224 175.510 0.005 0.000 1.343 108 N CA 0.429 53.480 53.050 0.002 0.000 0.632 108 N CB 0.130 38.618 38.487 0.001 0.000 0.902 108 N HN 0.323 nan 8.380 nan 0.000 0.518 109 P HA -0.092 nan 4.420 nan 0.000 0.225 109 P C 0.463 177.764 177.300 0.002 0.000 1.148 109 P CA 1.061 64.164 63.100 0.005 0.000 0.779 109 P CB 0.110 31.812 31.700 0.004 0.000 0.780 110 N N -0.166 118.535 118.700 0.002 0.000 2.453 110 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 110 N C 1.618 177.132 175.510 0.007 0.000 1.041 110 N CA 0.835 53.886 53.050 0.003 0.000 0.900 110 N CB -0.552 37.937 38.487 0.004 0.000 0.961 110 N HN 0.257 nan 8.380 nan 0.000 0.443 111 L N -1.475 119.753 121.223 0.008 0.000 2.590 111 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 111 L C 0.656 177.534 176.870 0.014 0.000 1.099 111 L CA 0.005 54.852 54.840 0.012 0.000 0.872 111 L CB 0.201 42.265 42.059 0.009 0.000 1.088 111 L HN -0.037 nan 8.230 nan 0.000 0.479 112 S N 0.736 116.442 115.700 0.011 0.000 3.036 112 S HA 0.377 4.847 4.470 -0.000 0.000 0.301 112 S C 1.373 175.967 174.600 -0.010 0.000 1.205 112 S CA 0.094 58.300 58.200 0.010 0.000 0.999 112 S CB 0.807 64.019 63.200 0.019 0.000 1.337 112 S HN 0.305 nan 8.310 nan 0.000 0.515 113 A N 7.526 130.337 122.820 -0.015 0.000 1.909 113 A HA -0.104 4.216 4.320 -0.000 0.000 0.221 113 A C -0.431 177.098 177.584 -0.091 0.000 1.223 113 A CA 2.035 54.042 52.037 -0.049 0.000 0.658 113 A CB -2.001 16.963 19.000 -0.061 0.000 0.831 113 A HN 0.645 nan 8.150 nan 0.000 0.462 114 P HA -0.181 nan 4.420 nan 0.000 0.218 114 P C 1.299 178.536 177.300 -0.104 0.000 1.150 114 P CA 1.246 64.281 63.100 -0.108 0.000 0.841 114 P CB -0.106 31.558 31.700 -0.061 0.000 0.784 115 L N -2.087 119.097 121.223 -0.066 0.000 2.130 115 L HA -0.060 4.280 4.340 -0.000 0.000 0.200 115 L C 2.361 179.199 176.870 -0.054 0.000 1.075 115 L CA 0.690 55.500 54.840 -0.050 0.000 0.768 115 L CB -1.281 40.767 42.059 -0.019 0.000 0.933 115 L HN -0.216 nan 8.230 nan 0.000 0.451 116 V N 0.968 120.854 119.914 -0.046 0.000 2.277 116 V HA -0.412 3.708 4.120 -0.000 0.000 0.255 116 V C 2.741 178.799 176.094 -0.059 0.000 1.074 116 V CA 2.318 64.594 62.300 -0.041 0.000 1.058 116 V CB -1.058 30.748 31.823 -0.028 0.000 0.656 116 V HN 0.541 nan 8.190 nan 0.000 0.449 117 A N -1.437 121.329 122.820 -0.091 0.000 1.898 117 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 117 A C 2.216 179.725 177.584 -0.125 0.000 1.183 117 A CA 1.493 53.462 52.037 -0.114 0.000 0.622 117 A CB -0.545 18.353 19.000 -0.170 0.000 0.824 117 A HN 0.566 nan 8.150 nan 0.000 0.444 118 Q N -0.672 119.049 119.800 -0.133 0.000 2.217 118 Q HA -0.307 4.033 4.340 -0.000 0.000 0.209 118 Q C 2.174 178.146 176.000 -0.048 0.000 0.988 118 Q CA 2.130 57.863 55.803 -0.117 0.000 0.878 118 Q CB -0.056 28.619 28.738 -0.105 0.000 0.909 118 Q HN 0.532 nan 8.270 nan 0.000 0.424 119 R N -0.504 119.967 120.500 -0.048 0.000 2.062 119 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 119 R C 1.987 178.245 176.300 -0.070 0.000 1.125 119 R CA 1.693 57.765 56.100 -0.047 0.000 0.966 119 R CB -0.743 29.525 30.300 -0.053 0.000 0.861 119 R HN 0.166 nan 8.270 nan 0.000 0.433 120 V N 1.570 121.444 119.914 -0.068 0.000 2.332 120 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 120 V C 2.450 178.515 176.094 -0.048 0.000 1.055 120 V CA 1.991 64.257 62.300 -0.057 0.000 1.038 120 V CB -1.259 30.542 31.823 -0.036 0.000 0.651 120 V HN 0.516 nan 8.190 nan 0.000 0.450 121 A N -0.334 122.449 122.820 -0.062 0.000 1.908 121 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 121 A C 2.191 179.756 177.584 -0.033 0.000 1.181 121 A CA 2.017 54.019 52.037 -0.058 0.000 0.627 121 A CB -0.486 18.450 19.000 -0.106 0.000 0.818 121 A HN 0.632 nan 8.150 nan 0.000 0.445 122 E N -0.327 119.855 120.200 -0.030 0.000 2.012 122 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 122 E C 2.349 178.910 176.600 -0.066 0.000 1.007 122 E CA 1.623 58.003 56.400 -0.034 0.000 0.816 122 E CB -0.334 29.339 29.700 -0.046 0.000 0.762 122 E HN 0.732 nan 8.360 nan 0.000 0.451 123 Q N 0.447 120.171 119.800 -0.126 0.000 2.047 123 Q HA -0.241 4.099 4.340 -0.000 0.000 0.211 123 Q C 2.406 178.414 176.000 0.014 0.000 1.005 123 Q CA 1.698 57.384 55.803 -0.195 0.000 0.866 123 Q CB -0.469 28.053 28.738 -0.361 0.000 0.938 123 Q HN 0.377 nan 8.270 nan 0.000 0.414 124 I N 0.966 121.565 120.570 0.048 0.000 2.185 124 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 124 I C 1.978 178.141 176.117 0.078 0.000 1.088 124 I CA 1.475 62.836 61.300 0.102 0.000 1.347 124 I CB -0.393 37.653 38.000 0.077 0.000 1.041 124 I HN 0.303 nan 8.210 nan 0.000 0.415 125 E N 0.381 120.594 120.200 0.023 0.000 2.409 125 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 125 E C 1.206 177.811 176.600 0.008 0.000 1.024 125 E CA 0.430 56.824 56.400 -0.011 0.000 0.861 125 E CB -0.000 29.684 29.700 -0.026 0.000 0.788 125 E HN 0.475 nan 8.360 nan 0.000 0.521 126 R N 0.658 121.189 120.500 0.051 0.000 2.702 126 R HA 0.216 4.556 4.340 -0.000 0.000 0.314 126 R C 0.073 176.463 176.300 0.150 0.000 1.152 126 R CA -0.197 55.952 56.100 0.082 0.000 1.097 126 R CB 0.031 30.375 30.300 0.073 0.000 1.343 126 R HN 0.014 nan 8.270 nan 0.000 0.575 127 R N 0.365 120.946 120.500 0.134 0.000 3.741 127 R HA -0.219 4.121 4.340 -0.000 0.000 0.292 127 R C -0.922 175.472 176.300 0.157 0.000 1.176 127 R CA 0.366 56.551 56.100 0.140 0.000 0.794 127 R CB -1.352 29.007 30.300 0.097 0.000 1.213 127 R HN 0.182 nan 8.270 nan 0.000 0.494 128 F N 0.271 120.243 119.950 0.037 0.000 2.389 128 F HA 0.441 4.968 4.527 0.000 0.000 0.337 128 F C 0.883 176.705 175.800 0.037 0.000 1.112 128 F CA 0.221 58.238 58.000 0.029 0.000 1.192 128 F CB 0.862 39.874 39.000 0.020 0.000 1.185 128 F HN 0.192 nan 8.300 nan 0.000 0.552 129 A N 5.003 127.741 122.820 -0.137 0.000 2.484 129 A HA 0.346 4.666 4.320 -0.000 0.000 0.268 129 A C 0.807 178.458 177.584 0.113 0.000 1.114 129 A CA -0.381 51.636 52.037 -0.034 0.000 0.780 129 A CB -0.236 18.683 19.000 -0.136 0.000 1.061 129 A HN 0.780 nan 8.150 nan 0.000 0.505 130 V N 4.325 124.307 119.914 0.113 0.000 2.214 130 V HA -0.275 3.845 4.120 -0.000 0.000 0.244 130 V C 2.604 178.759 176.094 0.103 0.000 1.045 130 V CA 2.352 64.724 62.300 0.122 0.000 0.993 130 V CB -0.984 30.896 31.823 0.097 0.000 0.633 130 V HN 1.039 nan 8.190 nan 0.000 0.449 131 R N -0.644 119.902 120.500 0.076 0.000 2.204 131 R HA -0.226 4.114 4.340 -0.000 0.000 0.253 131 R C 2.486 178.831 176.300 0.075 0.000 1.172 131 R CA 1.714 57.857 56.100 0.072 0.000 0.994 131 R CB -0.155 30.179 30.300 0.056 0.000 0.874 131 R HN 0.515 nan 8.270 nan 0.000 0.462 132 R N -0.647 119.901 120.500 0.080 0.000 2.060 132 R HA -0.020 4.320 4.340 -0.000 0.000 0.225 132 R C 2.354 178.732 176.300 0.131 0.000 1.155 132 R CA 1.096 57.251 56.100 0.092 0.000 0.930 132 R CB -0.599 29.747 30.300 0.076 0.000 0.829 132 R HN 0.187 nan 8.270 nan 0.000 0.433 133 A N 1.918 124.858 122.820 0.201 0.000 1.863 133 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 133 A C 2.233 179.872 177.584 0.093 0.000 1.233 133 A CA 1.924 54.067 52.037 0.176 0.000 0.655 133 A CB -1.060 18.058 19.000 0.196 0.000 0.839 133 A HN 0.290 nan 8.150 nan 0.000 0.454 134 I N -0.672 119.947 120.570 0.082 0.000 2.074 134 I HA -0.372 3.798 4.170 -0.000 0.000 0.238 134 I C 2.657 178.806 176.117 0.053 0.000 1.037 134 I CA 2.372 63.703 61.300 0.053 0.000 1.301 134 I CB -0.357 37.675 38.000 0.053 0.000 1.016 134 I HN 0.456 nan 8.210 nan 0.000 0.400 135 K N 0.354 120.795 120.400 0.068 0.000 2.211 135 K HA -0.269 4.051 4.320 -0.000 0.000 0.204 135 K C 2.159 178.796 176.600 0.061 0.000 1.047 135 K CA 1.499 57.826 56.287 0.067 0.000 0.935 135 K CB -0.056 32.486 32.500 0.071 0.000 0.728 135 K HN 0.361 nan 8.250 nan 0.000 0.452 136 Q N -0.162 119.678 119.800 0.066 0.000 1.990 136 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 136 Q C 1.974 178.000 176.000 0.043 0.000 0.980 136 Q CA 1.485 57.325 55.803 0.063 0.000 0.832 136 Q CB -0.209 28.581 28.738 0.088 0.000 0.897 136 Q HN 0.386 nan 8.270 nan 0.000 0.427 137 A N 0.196 123.036 122.820 0.034 0.000 1.908 137 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 137 A C 2.204 179.801 177.584 0.021 0.000 1.181 137 A CA 1.720 53.767 52.037 0.016 0.000 0.627 137 A CB -0.895 18.107 19.000 0.003 0.000 0.818 137 A HN 0.342 nan 8.150 nan 0.000 0.445 138 V N -0.017 119.914 119.914 0.028 0.000 2.469 138 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 138 V C 2.693 178.810 176.094 0.039 0.000 1.064 138 V CA 2.023 64.343 62.300 0.034 0.000 1.066 138 V CB -0.816 31.030 31.823 0.039 0.000 0.667 138 V HN 0.542 nan 8.190 nan 0.000 0.461 139 Q N 0.354 120.177 119.800 0.038 0.000 1.942 139 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 139 Q C 2.472 178.490 176.000 0.030 0.000 0.987 139 Q CA 1.847 57.672 55.803 0.037 0.000 0.844 139 Q CB -0.420 28.340 28.738 0.037 0.000 0.911 139 Q HN 0.621 nan 8.270 nan 0.000 0.423 140 R N -0.158 120.356 120.500 0.024 0.000 2.191 140 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 140 R C 2.372 178.683 176.300 0.018 0.000 1.127 140 R CA 2.197 58.307 56.100 0.017 0.000 0.943 140 R CB -1.234 29.071 30.300 0.009 0.000 0.891 140 R HN 0.132 nan 8.270 nan 0.000 0.439 141 V N 0.742 120.669 119.914 0.022 0.000 2.324 141 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 141 V C 2.393 178.505 176.094 0.031 0.000 1.060 141 V CA 1.778 64.094 62.300 0.026 0.000 1.042 141 V CB -0.460 31.384 31.823 0.035 0.000 0.650 141 V HN 0.322 nan 8.190 nan 0.000 0.450 142 M N -0.676 118.946 119.600 0.037 0.000 2.288 142 M HA -0.046 4.434 4.480 -0.000 0.000 0.266 142 M C 2.166 178.483 176.300 0.029 0.000 1.072 142 M CA 1.325 56.648 55.300 0.040 0.000 1.132 142 M CB -0.879 31.750 32.600 0.048 0.000 1.386 142 M HN 0.488 nan 8.290 nan 0.000 0.432 143 E N 0.339 120.554 120.200 0.025 0.000 2.047 143 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 143 E C 1.032 177.640 176.600 0.014 0.000 0.987 143 E CA 1.290 57.701 56.400 0.020 0.000 0.799 143 E CB -0.134 29.577 29.700 0.019 0.000 0.752 143 E HN 0.436 nan 8.360 nan 0.000 0.449 144 S N 0.581 116.288 115.700 0.012 0.000 3.864 144 S HA 0.359 4.829 4.470 -0.000 0.000 0.202 144 S C 0.761 175.363 174.600 0.004 0.000 1.402 144 S CA -0.093 58.112 58.200 0.007 0.000 1.072 144 S CB -0.354 62.849 63.200 0.006 0.000 1.383 144 S HN 0.469 nan 8.310 nan 0.000 0.458 145 G N 1.410 110.212 108.800 0.004 0.000 2.527 145 G HA2 0.213 4.173 3.960 -0.000 0.000 0.262 145 G HA3 0.213 4.173 3.960 -0.000 0.000 0.262 145 G C 0.169 175.067 174.900 -0.003 0.000 1.153 145 G CA 0.061 45.159 45.100 -0.003 0.000 0.954 145 G HN 2.215 nan 8.290 nan 0.000 0.552 146 A N -1.879 120.930 122.820 -0.019 0.000 2.861 146 A HA 0.077 4.397 4.320 -0.000 0.000 0.672 146 A C 0.999 178.570 177.584 -0.020 0.000 0.374 146 A CA 2.148 54.171 52.037 -0.024 0.000 0.264 146 A CB -0.977 18.032 19.000 0.015 0.000 3.872 146 A HN 1.597 nan 8.150 nan 0.000 0.543 147 K N 0.178 120.555 120.400 -0.039 0.000 2.329 147 K HA 0.322 4.642 4.320 -0.000 0.000 0.198 147 K C 0.925 177.649 176.600 0.207 0.000 1.085 147 K CA 0.964 57.269 56.287 0.029 0.000 0.961 147 K CB 0.911 33.321 32.500 -0.150 0.000 0.971 147 K HN 1.470 nan 8.250 nan 0.000 0.502 148 G N 0.661 109.631 108.800 0.283 0.000 2.753 148 G HA2 0.617 4.577 3.960 -0.000 0.000 0.295 148 G HA3 0.617 4.577 3.960 -0.000 0.000 0.295 148 G C -1.461 173.574 174.900 0.226 0.000 1.437 148 G CA -0.393 44.881 45.100 0.290 0.000 1.094 148 G HN 0.161 nan 8.290 nan 0.000 0.540 149 A N 1.677 124.587 122.820 0.149 0.000 2.392 149 A HA 1.040 5.360 4.320 -0.000 0.000 0.283 149 A C -0.214 177.418 177.584 0.081 0.000 1.197 149 A CA -0.909 51.199 52.037 0.119 0.000 0.895 149 A CB 2.046 21.094 19.000 0.081 0.000 1.400 149 A HN 1.149 nan 8.150 nan 0.000 0.461 150 K N -0.431 119.998 120.400 0.049 0.000 2.661 150 K HA 0.407 4.727 4.320 -0.000 0.000 0.288 150 K C -2.146 174.420 176.600 -0.057 0.000 1.133 150 K CA -0.317 55.928 56.287 -0.070 0.000 1.061 150 K CB 0.798 33.186 32.500 -0.187 0.000 1.400 150 K HN 0.609 nan 8.250 nan 0.000 0.427 151 V N 4.749 124.592 119.914 -0.119 0.000 2.919 151 V HA 0.700 4.820 4.120 -0.000 0.000 0.316 151 V C -0.246 175.743 176.094 -0.175 0.000 1.077 151 V CA -0.831 61.421 62.300 -0.080 0.000 0.977 151 V CB 1.915 33.715 31.823 -0.038 0.000 1.039 151 V HN 0.680 nan 8.190 nan 0.000 0.441 152 I N 1.935 122.443 120.570 -0.104 0.000 2.637 152 I HA 0.338 4.508 4.170 -0.000 0.000 0.285 152 I C -0.769 175.343 176.117 -0.008 0.000 1.222 152 I CA -0.262 60.967 61.300 -0.119 0.000 1.067 152 I CB 1.998 39.889 38.000 -0.180 0.000 1.279 152 I HN 0.287 nan 8.210 nan 0.000 0.441 153 V N 4.359 124.282 119.914 0.016 0.000 3.109 153 V HA 0.484 4.604 4.120 -0.000 0.000 0.317 153 V C 0.724 176.861 176.094 0.072 0.000 1.074 153 V CA 0.037 62.369 62.300 0.054 0.000 1.033 153 V CB 2.058 33.917 31.823 0.060 0.000 1.111 153 V HN 0.926 nan 8.190 nan 0.000 0.458 154 S N 1.157 116.911 115.700 0.090 0.000 3.798 154 S HA 0.572 5.042 4.470 -0.000 0.000 0.185 154 S C 0.497 175.146 174.600 0.081 0.000 0.882 154 S CA 0.226 58.481 58.200 0.091 0.000 1.488 154 S CB 0.137 63.401 63.200 0.106 0.000 0.639 154 S HN 1.045 nan 8.310 nan 0.000 0.687 155 G N -1.501 107.349 108.800 0.082 0.000 2.820 155 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 155 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 155 G C -0.462 174.476 174.900 0.063 0.000 1.323 155 G CA -1.062 44.077 45.100 0.064 0.000 1.055 155 G HN 0.562 nan 8.290 nan 0.000 0.520 156 R N -1.556 118.954 120.500 0.016 0.000 3.946 156 R HA -0.164 4.176 4.340 -0.000 0.000 0.329 156 R C 0.417 176.661 176.300 -0.093 0.000 1.209 156 R CA 0.500 56.565 56.100 -0.058 0.000 0.909 156 R CB -1.797 28.503 30.300 -0.000 0.000 1.355 156 R HN 0.538 nan 8.270 nan 0.000 0.539 157 I N 1.869 122.433 120.570 -0.010 0.000 3.192 157 I HA -0.199 3.971 4.170 -0.000 0.000 0.314 157 I C 1.496 177.579 176.117 -0.056 0.000 1.243 157 I CA 1.949 63.257 61.300 0.013 0.000 1.404 157 I CB -0.262 37.756 38.000 0.030 0.000 1.374 157 I HN 0.579 nan 8.210 nan 0.000 0.522 158 G N 4.810 113.586 108.800 -0.040 0.000 2.289 158 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.280 158 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.280 158 G C 0.921 175.579 174.900 -0.402 0.000 1.089 158 G CA 0.263 45.304 45.100 -0.098 0.000 0.939 158 G HN 1.551 nan 8.290 nan 0.000 0.499 159 G N -1.196 106.884 108.800 -1.200 0.000 2.200 159 G HA2 0.088 4.048 3.960 -0.000 0.000 0.267 159 G HA3 0.088 4.048 3.960 -0.000 0.000 0.267 159 G C 1.093 175.659 174.900 -0.556 0.000 0.993 159 G CA 1.298 45.531 45.100 -1.446 0.000 0.701 159 G HN 2.469 nan 8.290 nan 0.000 0.524 160 A N 0.055 122.658 122.820 -0.361 0.000 2.573 160 A HA 0.384 4.704 4.320 -0.000 0.000 0.250 160 A C 1.291 178.790 177.584 -0.142 0.000 1.049 160 A CA 1.421 53.351 52.037 -0.179 0.000 0.767 160 A CB 0.057 18.990 19.000 -0.112 0.000 0.965 160 A HN 0.735 nan 8.150 nan 0.000 0.514 161 E N 0.953 121.096 120.200 -0.095 0.000 2.284 161 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 161 E C 0.549 177.126 176.600 -0.038 0.000 1.008 161 E CA 1.137 57.503 56.400 -0.057 0.000 0.829 161 E CB 0.144 29.822 29.700 -0.036 0.000 0.744 161 E HN 0.669 nan 8.360 nan 0.000 0.491 162 Q N -0.125 119.651 119.800 -0.040 0.000 2.304 162 Q HA 0.387 4.727 4.340 -0.000 0.000 0.270 162 Q C -1.408 174.582 176.000 -0.017 0.000 1.035 162 Q CA -0.346 55.445 55.803 -0.020 0.000 0.781 162 Q CB 1.893 30.623 28.738 -0.013 0.000 1.261 162 Q HN 0.182 nan 8.270 nan 0.000 0.444 163 A N 4.091 126.911 122.820 -0.001 0.000 2.586 163 A HA 0.236 4.556 4.320 -0.000 0.000 0.231 163 A C 0.094 177.688 177.584 0.017 0.000 1.055 163 A CA 0.643 52.688 52.037 0.013 0.000 0.756 163 A CB 0.322 19.339 19.000 0.027 0.000 0.988 163 A HN 0.868 nan 8.150 nan 0.000 0.509 164 R N -0.170 120.347 120.500 0.027 0.000 3.467 164 R HA 0.809 5.149 4.340 -0.000 0.000 0.202 164 R C -1.186 175.147 176.300 0.055 0.000 1.167 164 R CA -0.687 55.434 56.100 0.035 0.000 0.808 164 R CB 0.976 31.292 30.300 0.026 0.000 1.357 164 R HN 0.604 nan 8.270 nan 0.000 0.429 165 T N 0.933 115.529 114.554 0.069 0.000 4.045 165 T HA 0.110 4.460 4.350 -0.000 0.000 0.399 165 T C -2.014 172.759 174.700 0.123 0.000 1.270 165 T CA -0.577 61.580 62.100 0.095 0.000 1.126 165 T CB 1.653 70.587 68.868 0.110 0.000 1.272 165 T HN 0.348 nan 8.240 nan 0.000 0.472 166 E N 1.948 122.216 120.200 0.113 0.000 2.175 166 E HA 0.554 4.904 4.350 -0.000 0.000 0.278 166 E C -0.558 176.131 176.600 0.148 0.000 0.969 166 E CA -0.423 56.057 56.400 0.133 0.000 0.796 166 E CB 0.829 30.586 29.700 0.094 0.000 1.104 166 E HN 0.558 nan 8.360 nan 0.000 0.395 167 W N 3.603 124.909 121.300 0.011 0.000 2.445 167 W HA 0.541 5.201 4.660 -0.000 0.000 0.446 167 W C -0.018 176.504 176.519 0.004 0.000 1.544 167 W CA 1.222 58.567 57.345 -0.001 0.000 1.163 167 W CB -0.282 29.173 29.460 -0.009 0.000 2.094 167 W HN 0.625 nan 8.180 nan 0.000 0.574 168 A N 0.242 123.331 122.820 0.450 0.000 2.429 168 A HA 0.342 4.662 4.320 -0.000 0.000 0.684 168 A C -0.572 177.048 177.584 0.060 0.000 0.143 168 A CA 0.182 52.372 52.037 0.253 0.000 0.046 168 A CB -1.805 17.273 19.000 0.129 0.000 3.961 168 A HN 1.747 nan 8.150 nan 0.000 0.546 169 A N 3.263 126.179 122.820 0.160 0.000 2.582 169 A HA 0.750 5.070 4.320 -0.000 0.000 0.297 169 A C -0.726 176.938 177.584 0.133 0.000 1.059 169 A CA 0.001 52.066 52.037 0.047 0.000 0.705 169 A CB 1.049 19.974 19.000 -0.125 0.000 1.279 169 A HN 1.400 nan 8.150 nan 0.000 0.404 170 Q N 0.428 120.287 119.800 0.097 0.000 2.433 170 Q HA 0.688 5.028 4.340 -0.000 0.000 0.279 170 Q C 0.372 176.440 176.000 0.114 0.000 1.105 170 Q CA -0.323 55.543 55.803 0.105 0.000 0.815 170 Q CB 2.234 31.024 28.738 0.087 0.000 1.403 170 Q HN 2.425 nan 8.270 nan 0.000 0.435 171 G N 1.161 110.029 108.800 0.112 0.000 2.877 171 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.279 171 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.279 171 G C -0.759 174.227 174.900 0.144 0.000 1.431 171 G CA -0.701 44.478 45.100 0.132 0.000 0.883 171 G HN 0.534 nan 8.290 nan 0.000 0.547 172 R N -1.029 119.581 120.500 0.183 0.000 2.537 172 R HA 0.383 4.723 4.340 -0.000 0.000 0.280 172 R C -0.173 176.126 176.300 -0.002 0.000 1.058 172 R CA 0.246 56.404 56.100 0.097 0.000 1.057 172 R CB 0.720 31.094 30.300 0.123 0.000 0.973 172 R HN 0.589 nan 8.270 nan 0.000 0.438 173 V N 4.824 124.643 119.914 -0.158 0.000 2.670 173 V HA 0.140 4.260 4.120 -0.000 0.000 0.258 173 V C -2.152 173.824 176.094 -0.196 0.000 0.906 173 V CA -1.269 60.920 62.300 -0.185 0.000 0.887 173 V CB 1.251 33.091 31.823 0.028 0.000 1.059 173 V HN 0.769 nan 8.190 nan 0.000 0.484 174 P HA 0.350 nan 4.420 nan 0.000 0.280 174 P C 0.629 177.924 177.300 -0.008 0.000 1.386 174 P CA -0.085 62.912 63.100 -0.172 0.000 0.899 174 P CB 1.536 33.086 31.700 -0.249 0.000 1.098 175 L N 2.196 123.505 121.223 0.144 0.000 2.418 175 L HA -0.028 4.312 4.340 -0.000 0.000 0.218 175 L C 1.687 178.728 176.870 0.286 0.000 1.125 175 L CA 0.764 55.745 54.840 0.234 0.000 0.835 175 L CB -0.689 41.529 42.059 0.266 0.000 0.953 175 L HN 0.411 nan 8.230 nan 0.000 0.454 176 H N -0.955 118.179 119.070 0.106 0.000 2.535 176 H HA 0.043 4.599 4.556 -0.000 0.000 0.273 176 H C 0.598 176.038 175.328 0.187 0.000 0.983 176 H CA 0.232 56.369 56.048 0.147 0.000 1.238 176 H CB 0.027 29.826 29.762 0.063 0.000 1.412 176 H HN -0.002 nan 8.280 nan 0.000 0.562 177 T N 2.577 117.255 114.554 0.207 0.000 2.776 177 T HA 0.059 4.409 4.350 -0.000 0.000 0.292 177 T C 0.082 174.814 174.700 0.053 0.000 0.921 177 T CA -0.448 61.719 62.100 0.112 0.000 1.038 177 T CB -0.164 68.735 68.868 0.051 0.000 0.910 177 T HN 0.050 nan 8.240 nan 0.000 0.536 178 L N 6.657 127.872 121.223 -0.013 0.000 2.652 178 L HA 0.273 4.613 4.340 -0.000 0.000 0.284 178 L C 0.730 177.507 176.870 -0.154 0.000 1.204 178 L CA 0.933 55.608 54.840 -0.275 0.000 1.105 178 L CB -1.588 40.270 42.059 -0.335 0.000 1.393 178 L HN 0.735 nan 8.230 nan 0.000 0.452 179 R N 3.054 123.491 120.500 -0.106 0.000 4.230 179 R HA 0.253 4.593 4.340 -0.000 0.000 0.251 179 R C 0.524 176.858 176.300 0.057 0.000 0.876 179 R CA 0.239 56.324 56.100 -0.026 0.000 0.692 179 R CB -0.752 29.553 30.300 0.008 0.000 1.904 179 R HN 0.574 nan 8.270 nan 0.000 0.405 180 A N 0.596 123.500 122.820 0.141 0.000 2.617 180 A HA -0.369 3.951 4.320 -0.000 0.000 0.236 180 A C 0.334 178.078 177.584 0.266 0.000 0.514 180 A CA 3.077 55.314 52.037 0.334 0.000 1.126 180 A CB -2.256 16.994 19.000 0.416 0.000 1.393 180 A HN 2.170 nan 8.150 nan 0.000 0.693 181 N N -1.320 117.475 118.700 0.158 0.000 2.371 181 N HA -0.109 4.631 4.740 -0.000 0.000 0.286 181 N C -0.736 174.886 175.510 0.186 0.000 1.438 181 N CA 1.316 54.431 53.050 0.109 0.000 0.640 181 N CB -1.511 37.012 38.487 0.059 0.000 0.914 181 N HN 1.182 nan 8.380 nan 0.000 0.495 182 I N 1.807 122.478 120.570 0.168 0.000 2.437 182 I HA 0.183 4.353 4.170 -0.000 0.000 0.279 182 I C 0.224 176.415 176.117 0.123 0.000 1.028 182 I CA -0.924 60.500 61.300 0.207 0.000 1.142 182 I CB 1.066 39.200 38.000 0.224 0.000 1.266 182 I HN 0.462 nan 8.210 nan 0.000 0.461 183 D N 5.579 126.040 120.400 0.103 0.000 2.458 183 D HA -0.025 4.615 4.640 -0.000 0.000 0.243 183 D C -1.076 175.260 176.300 0.061 0.000 1.146 183 D CA 0.721 54.764 54.000 0.072 0.000 0.877 183 D CB 0.590 41.419 40.800 0.048 0.000 1.176 183 D HN 0.358 nan 8.370 nan 0.000 0.461 184 Y N 1.791 122.042 120.300 -0.083 0.000 2.446 184 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 184 Y C -0.391 175.455 175.900 -0.090 0.000 0.984 184 Y CA -0.648 57.333 58.100 -0.197 0.000 1.058 184 Y CB 1.930 40.246 38.460 -0.241 0.000 1.220 184 Y HN 0.361 nan 8.280 nan 0.000 0.455 185 G N 5.370 113.620 108.800 -0.917 0.000 2.719 185 G HA2 0.427 4.387 3.960 -0.000 0.000 0.298 185 G HA3 0.427 4.387 3.960 -0.000 0.000 0.298 185 G C -2.296 172.145 174.900 -0.765 0.000 1.433 185 G CA -0.571 44.141 45.100 -0.646 0.000 1.034 185 G HN 0.625 nan 8.290 nan 0.000 0.517 186 F N 2.042 121.625 119.950 -0.612 0.000 2.450 186 F HA 0.884 5.411 4.527 -0.000 0.000 0.361 186 F C 0.136 175.817 175.800 -0.198 0.000 1.092 186 F CA -0.827 56.962 58.000 -0.352 0.000 1.105 186 F CB 1.983 40.901 39.000 -0.137 0.000 1.458 186 F HN 1.092 nan 8.300 nan 0.000 0.496 187 A N 2.640 124.328 122.820 -1.887 0.000 2.319 187 A HA 0.422 4.742 4.320 -0.000 0.000 0.298 187 A C -1.512 175.353 177.584 -1.198 0.000 1.003 187 A CA -0.796 50.535 52.037 -1.175 0.000 0.901 187 A CB -0.486 18.184 19.000 -0.550 0.000 1.042 187 A HN 0.679 nan 8.150 nan 0.000 0.352 188 L N 0.909 121.680 121.223 -0.754 0.000 2.341 188 L HA 0.670 5.010 4.340 -0.000 0.000 0.185 188 L C 1.261 178.020 176.870 -0.186 0.000 1.091 188 L CA 1.457 56.121 54.840 -0.293 0.000 0.899 188 L CB 0.348 42.354 42.059 -0.088 0.000 1.357 188 L HN 1.811 nan 8.230 nan 0.000 0.535 189 A N 0.116 122.893 122.820 -0.072 0.000 1.959 189 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 189 A C -0.349 177.215 177.584 -0.034 0.000 1.707 189 A CA -0.704 51.306 52.037 -0.046 0.000 1.784 189 A CB -0.166 18.814 19.000 -0.034 0.000 0.844 189 A HN 0.540 nan 8.150 nan 0.000 0.888 190 R N 0.420 120.899 120.500 -0.035 0.000 2.817 190 R HA 0.579 4.919 4.340 -0.000 0.000 0.264 190 R C 0.344 176.574 176.300 -0.117 0.000 1.009 190 R CA 1.183 57.253 56.100 -0.050 0.000 1.133 190 R CB 0.187 30.468 30.300 -0.033 0.000 1.013 190 R HN 0.505 nan 8.270 nan 0.000 0.453 191 T N -1.035 113.407 114.554 -0.186 0.000 2.853 191 T HA 0.131 4.481 4.350 -0.000 0.000 0.311 191 T C 0.803 175.290 174.700 -0.354 0.000 1.307 191 T CA -0.310 61.558 62.100 -0.387 0.000 1.019 191 T CB 1.619 69.990 68.868 -0.828 0.000 1.264 191 T HN 0.736 nan 8.240 nan 0.000 0.497 192 T N -0.662 113.677 114.554 -0.358 0.000 2.946 192 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 192 T C 1.505 176.156 174.700 -0.082 0.000 1.104 192 T CA 1.788 63.791 62.100 -0.162 0.000 1.114 192 T CB -0.544 68.278 68.868 -0.076 0.000 0.867 192 T HN 0.768 nan 8.240 nan 0.000 0.513 193 Y N 0.203 120.516 120.300 0.021 0.000 2.664 193 Y HA 0.735 5.285 4.550 -0.000 0.000 0.278 193 Y C 1.206 177.120 175.900 0.023 0.000 1.130 193 Y CA -0.897 57.215 58.100 0.020 0.000 1.260 193 Y CB -0.294 38.178 38.460 0.020 0.000 1.369 193 Y HN 0.292 nan 8.280 nan 0.000 0.499 194 G N 0.032 108.981 108.800 0.248 0.000 3.183 194 G HA2 0.540 4.500 3.960 -0.000 0.000 0.247 194 G HA3 0.540 4.500 3.960 -0.000 0.000 0.247 194 G C -1.490 173.454 174.900 0.074 0.000 1.211 194 G CA -0.300 44.952 45.100 0.253 0.000 0.835 194 G HN 0.048 nan 8.290 nan 0.000 0.604 195 V N 1.428 121.407 119.914 0.109 0.000 3.317 195 V HA 0.214 4.334 4.120 -0.000 0.000 0.363 195 V C -0.289 175.866 176.094 0.103 0.000 1.205 195 V CA -0.401 61.941 62.300 0.071 0.000 1.598 195 V CB 0.357 32.220 31.823 0.067 0.000 0.958 195 V HN 0.640 nan 8.190 nan 0.000 0.534 196 L N 0.412 121.704 121.223 0.114 0.000 2.367 196 L HA 0.850 5.190 4.340 -0.000 0.000 0.275 196 L C 0.823 177.756 176.870 0.105 0.000 1.129 196 L CA 0.097 55.009 54.840 0.122 0.000 0.839 196 L CB 0.303 42.441 42.059 0.132 0.000 1.133 196 L HN 0.438 nan 8.230 nan 0.000 0.453 197 G N 2.381 111.281 108.800 0.167 0.000 2.477 197 G HA2 0.590 4.550 3.960 -0.000 0.000 0.304 197 G HA3 0.590 4.550 3.960 -0.000 0.000 0.304 197 G C -0.754 174.234 174.900 0.146 0.000 1.175 197 G CA -0.573 44.669 45.100 0.237 0.000 0.907 197 G HN 0.496 nan 8.290 nan 0.000 0.509 198 V N 0.691 120.619 119.914 0.022 0.000 2.569 198 V HA 0.414 4.534 4.120 -0.000 0.000 0.301 198 V C -0.308 175.812 176.094 0.044 0.000 1.044 198 V CA -1.004 61.297 62.300 0.002 0.000 0.874 198 V CB 1.584 33.350 31.823 -0.096 0.000 1.002 198 V HN 0.706 nan 8.190 nan 0.000 0.424 199 K N 2.724 123.195 120.400 0.119 0.000 2.156 199 K HA 0.912 5.232 4.320 -0.000 0.000 0.254 199 K C -0.451 176.200 176.600 0.085 0.000 0.950 199 K CA -0.582 55.784 56.287 0.132 0.000 0.849 199 K CB 2.500 35.233 32.500 0.388 0.000 1.100 199 K HN 0.849 nan 8.250 nan 0.000 0.434 200 A N 2.318 125.130 122.820 -0.014 0.000 2.422 200 A HA 0.608 4.928 4.320 -0.000 0.000 0.302 200 A C -1.851 175.817 177.584 0.139 0.000 1.041 200 A CA -0.654 51.425 52.037 0.071 0.000 0.708 200 A CB 0.734 19.692 19.000 -0.071 0.000 1.257 200 A HN 0.597 nan 8.150 nan 0.000 0.414 201 Y N 1.640 121.929 120.300 -0.018 0.000 2.327 201 Y HA 0.557 5.107 4.550 -0.000 0.000 0.325 201 Y C -0.330 175.614 175.900 0.073 0.000 0.999 201 Y CA -1.026 57.112 58.100 0.064 0.000 1.195 201 Y CB 1.572 40.072 38.460 0.066 0.000 1.132 201 Y HN 0.524 nan 8.280 nan 0.000 0.455 202 I N 4.755 125.443 120.570 0.196 0.000 2.382 202 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 202 I C -0.736 175.528 176.117 0.246 0.000 1.002 202 I CA -0.816 60.592 61.300 0.180 0.000 1.135 202 I CB 1.159 39.218 38.000 0.099 0.000 1.288 202 I HN 0.355 nan 8.210 nan 0.000 0.448 203 F N 8.676 128.679 119.950 0.088 0.000 2.375 203 F HA 0.698 5.225 4.527 -0.000 0.000 0.333 203 F C -0.901 174.932 175.800 0.055 0.000 1.104 203 F CA -1.206 56.840 58.000 0.078 0.000 1.149 203 F CB 1.100 40.151 39.000 0.085 0.000 1.190 203 F HN 0.196 nan 8.300 nan 0.000 0.533 204 L N 4.550 125.471 121.223 -0.503 0.000 2.564 204 L HA 0.594 4.934 4.340 -0.000 0.000 0.259 204 L C -0.122 176.420 176.870 -0.547 0.000 1.101 204 L CA -0.444 54.102 54.840 -0.490 0.000 0.900 204 L CB 0.599 42.558 42.059 -0.166 0.000 1.110 204 L HN 0.996 nan 8.230 nan 0.000 0.468 205 G N 0.873 109.195 108.800 -0.797 0.000 2.881 205 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.681 205 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.681 205 G C -0.316 174.472 174.900 -0.185 0.000 1.567 205 G CA 0.044 44.901 45.100 -0.405 0.000 1.013 205 G HN 0.629 nan 8.290 nan 0.000 0.580 206 E N -0.781 119.415 120.200 -0.005 0.000 2.754 206 E HA 0.749 5.099 4.350 -0.000 0.000 0.224 206 E C 0.922 177.551 176.600 0.048 0.000 0.851 206 E CA -0.462 56.000 56.400 0.103 0.000 1.047 206 E CB 0.809 30.615 29.700 0.176 0.000 1.584 206 E HN 1.368 nan 8.360 nan 0.000 0.429 207 V N 0.000 119.946 119.914 0.053 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.318 62.300 0.030 0.000 1.235 207 V CB 0.000 31.837 31.823 0.023 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556