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 3ohd_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 IFLGEVI 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 0.000 174.889 174.900 -0.018 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 3 N N 0.262 118.950 118.700 -0.019 0.000 2.698 3 N HA 0.413 5.153 4.740 0.000 0.000 0.186 3 N C -0.353 175.139 175.510 -0.029 0.000 1.712 3 N CA -0.323 52.711 53.050 -0.026 0.000 1.153 3 N CB -0.054 38.417 38.487 -0.027 0.000 2.112 3 N HN 0.259 nan 8.380 nan 0.000 0.308 4 K N 1.006 121.386 120.400 -0.033 0.000 7.036 4 K HA -0.115 4.205 4.320 0.000 0.000 0.759 4 K C 0.130 176.687 176.600 -0.072 0.000 2.417 4 K CA 0.241 56.505 56.287 -0.039 0.000 1.750 4 K CB -1.079 31.414 32.500 -0.012 0.000 1.984 4 K HN 0.589 nan 8.250 nan 0.000 0.300 5 I N 0.763 121.258 120.570 -0.125 0.000 3.004 5 I HA 0.100 4.270 4.170 0.000 0.000 0.287 5 I C 0.540 176.609 176.117 -0.079 0.000 1.144 5 I CA -0.013 61.210 61.300 -0.129 0.000 1.353 5 I CB 0.543 38.393 38.000 -0.250 0.000 1.417 5 I HN 0.671 nan 8.210 nan 0.000 0.602 6 H N 6.250 125.234 119.070 -0.144 0.000 3.015 6 H HA 0.243 4.799 4.556 0.000 0.000 0.268 6 H C -1.617 173.613 175.328 -0.164 0.000 1.113 6 H CA -1.559 54.367 56.048 -0.203 0.000 1.479 6 H CB 0.763 30.439 29.762 -0.144 0.000 1.493 6 H HN 0.426 nan 8.280 nan 0.000 0.486 7 P HA -0.229 nan 4.420 nan 0.000 0.221 7 P C 1.271 178.648 177.300 0.128 0.000 1.145 7 P CA 0.847 64.019 63.100 0.120 0.000 0.795 7 P CB 0.375 32.093 31.700 0.031 0.000 0.775 8 I N 0.464 121.103 120.570 0.115 0.000 2.133 8 I HA -0.082 4.088 4.170 0.000 0.000 0.238 8 I C 2.650 178.683 176.117 -0.140 0.000 1.074 8 I CA 1.944 63.230 61.300 -0.023 0.000 1.342 8 I CB -2.170 35.780 38.000 -0.082 0.000 1.053 8 I HN 0.023 nan 8.210 nan 0.000 0.404 9 G N -0.433 108.238 108.800 -0.214 0.000 2.559 9 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 9 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 9 G C 1.545 176.436 174.900 -0.015 0.000 1.126 9 G CA 0.087 45.083 45.100 -0.173 0.000 0.778 9 G HN 0.270 nan 8.290 nan 0.000 0.543 10 F N 1.316 121.195 119.950 -0.119 0.000 2.317 10 F HA 0.245 4.772 4.527 0.000 0.000 0.293 10 F C 2.307 178.060 175.800 -0.078 0.000 1.085 10 F CA 0.318 58.274 58.000 -0.073 0.000 1.390 10 F CB 0.182 39.166 39.000 -0.027 0.000 1.077 10 F HN -0.062 nan 8.300 nan 0.000 0.517 11 R N 0.229 120.626 120.500 -0.170 0.000 2.240 11 R HA 0.042 4.382 4.340 0.000 0.000 0.203 11 R C 2.171 178.319 176.300 -0.254 0.000 1.011 11 R CA 0.071 56.013 56.100 -0.262 0.000 1.007 11 R CB -1.275 28.942 30.300 -0.138 0.000 0.911 11 R HN 0.277 nan 8.270 nan 0.000 0.468 12 L N 0.982 122.030 121.223 -0.291 0.000 2.198 12 L HA -0.215 4.125 4.340 0.000 0.000 0.218 12 L C 1.869 178.440 176.870 -0.498 0.000 1.084 12 L CA 2.299 56.839 54.840 -0.500 0.000 0.779 12 L CB -1.345 40.323 42.059 -0.651 0.000 0.890 12 L HN 0.282 nan 8.230 nan 0.000 0.439 13 G N -1.403 107.221 108.800 -0.293 0.000 2.394 13 G HA2 -0.078 3.882 3.960 0.000 0.000 0.215 13 G HA3 -0.078 3.882 3.960 0.000 0.000 0.215 13 G C 1.176 176.022 174.900 -0.089 0.000 1.165 13 G CA 0.568 45.584 45.100 -0.139 0.000 0.784 13 G HN 0.359 nan 8.290 nan 0.000 0.535 14 I N -1.826 118.668 120.570 -0.128 0.000 3.861 14 I HA 0.324 4.494 4.170 0.000 0.000 0.262 14 I C 1.858 177.919 176.117 -0.093 0.000 1.269 14 I CA 0.030 61.278 61.300 -0.087 0.000 1.140 14 I CB 1.197 39.144 38.000 -0.088 0.000 1.424 14 I HN 0.313 nan 8.210 nan 0.000 0.527 15 T N 0.553 115.069 114.554 -0.064 0.000 13.493 15 T HA -0.375 3.975 4.350 0.000 0.000 0.418 15 T C 0.419 175.090 174.700 -0.049 0.000 1.442 15 T CA 1.765 63.835 62.100 -0.051 0.000 2.346 15 T CB -1.084 67.751 68.868 -0.055 0.000 2.786 15 T HN 0.675 nan 8.240 nan 0.000 0.537 16 R N 3.992 124.449 120.500 -0.072 0.000 2.570 16 R HA 0.307 4.647 4.340 0.000 0.000 0.277 16 R C -0.962 175.281 176.300 -0.096 0.000 1.039 16 R CA 0.314 56.371 56.100 -0.073 0.000 1.065 16 R CB 0.091 30.335 30.300 -0.094 0.000 0.964 16 R HN 0.469 nan 8.270 nan 0.000 0.428 17 D N 2.901 123.286 120.400 -0.024 0.000 2.193 17 D HA 0.189 4.829 4.640 0.000 0.000 0.249 17 D C -0.218 176.118 176.300 0.061 0.000 1.034 17 D CA -0.157 53.873 54.000 0.050 0.000 0.902 17 D CB 0.475 41.345 40.800 0.117 0.000 1.182 17 D HN 0.356 nan 8.370 nan 0.000 0.436 18 W N 1.154 122.447 121.300 -0.011 0.000 2.364 18 W HA -0.080 4.580 4.660 0.000 0.000 0.343 18 W C 1.444 177.957 176.519 -0.010 0.000 1.237 18 W CA 0.581 57.910 57.345 -0.026 0.000 1.319 18 W CB 0.483 29.908 29.460 -0.057 0.000 1.179 18 W HN 0.573 nan 8.180 nan 0.000 0.578 19 E N 0.986 121.302 120.200 0.192 0.000 2.465 19 E HA -0.024 4.326 4.350 0.000 0.000 0.191 19 E C -0.083 176.598 176.600 0.135 0.000 1.053 19 E CA 0.286 56.757 56.400 0.119 0.000 0.869 19 E CB 0.315 30.052 29.700 0.062 0.000 0.977 19 E HN 0.169 nan 8.360 nan 0.000 0.483 20 S N 0.451 116.249 115.700 0.162 0.000 2.397 20 S HA 0.197 4.667 4.470 0.000 0.000 0.190 20 S C -1.177 173.375 174.600 -0.081 0.000 1.100 20 S CA -0.833 57.441 58.200 0.123 0.000 1.150 20 S CB 0.140 63.417 63.200 0.128 0.000 1.302 20 S HN 0.238 nan 8.310 nan 0.000 0.417 21 R N 4.328 124.857 120.500 0.049 0.000 2.369 21 R HA 0.544 4.884 4.340 0.000 0.000 0.310 21 R C 0.114 176.451 176.300 0.061 0.000 1.141 21 R CA -0.724 55.342 56.100 -0.057 0.000 1.116 21 R CB 0.160 30.496 30.300 0.059 0.000 1.135 21 R HN 0.622 nan 8.270 nan 0.000 0.529 22 W N 1.669 122.934 121.300 -0.058 0.000 3.892 22 W HA 0.478 5.138 4.660 0.000 0.000 0.394 22 W C -1.536 175.001 176.519 0.030 0.000 1.293 22 W CA -1.183 56.149 57.345 -0.022 0.000 1.172 22 W CB 0.294 29.731 29.460 -0.038 0.000 1.623 22 W HN 0.238 nan 8.180 nan 0.000 0.633 23 Y N 1.004 121.577 120.300 0.455 0.000 2.638 23 Y HA 0.662 5.212 4.550 0.000 0.000 0.335 23 Y C -1.580 174.621 175.900 0.501 0.000 1.155 23 Y CA -0.885 57.375 58.100 0.265 0.000 1.046 23 Y CB 1.609 40.139 38.460 0.117 0.000 1.303 23 Y HN 0.809 nan 8.280 nan 0.000 0.460 24 A N 2.062 124.200 122.820 -1.137 0.000 2.532 24 A HA 0.616 4.936 4.320 0.000 0.000 0.296 24 A C -0.648 176.414 177.584 -0.869 0.000 1.058 24 A CA -0.271 51.338 52.037 -0.714 0.000 0.729 24 A CB 0.570 19.584 19.000 0.023 0.000 1.285 24 A HN 1.485 nan 8.150 nan 0.000 0.396 25 G N 0.743 109.307 108.800 -0.393 0.000 2.594 25 G HA2 0.379 4.339 3.960 0.000 0.000 0.243 25 G HA3 0.379 4.339 3.960 0.000 0.000 0.243 25 G C 0.826 175.737 174.900 0.018 0.000 1.229 25 G CA 0.056 45.140 45.100 -0.026 0.000 0.843 25 G HN 1.100 nan 8.290 nan 0.000 0.578 26 K N 0.404 120.827 120.400 0.039 0.000 2.211 26 K HA -0.113 4.207 4.320 0.000 0.000 0.204 26 K C 1.856 178.482 176.600 0.042 0.000 1.047 26 K CA 1.056 57.353 56.287 0.017 0.000 0.935 26 K CB -0.033 32.468 32.500 0.001 0.000 0.728 26 K HN 0.303 nan 8.250 nan 0.000 0.452 27 K N 0.982 121.416 120.400 0.056 0.000 2.032 27 K HA -0.099 4.221 4.320 0.000 0.000 0.209 27 K C 0.499 177.160 176.600 0.102 0.000 1.048 27 K CA 1.404 57.731 56.287 0.068 0.000 0.927 27 K CB -0.043 32.493 32.500 0.061 0.000 0.712 27 K HN 0.429 nan 8.250 nan 0.000 0.441 28 Q N -1.350 118.514 119.800 0.107 0.000 2.337 28 Q HA 0.182 4.522 4.340 0.000 0.000 0.260 28 Q C -0.764 175.325 176.000 0.148 0.000 0.982 28 Q CA -0.161 55.732 55.803 0.151 0.000 0.734 28 Q CB 1.625 30.445 28.738 0.137 0.000 1.272 28 Q HN 0.250 nan 8.270 nan 0.000 0.461 29 Y N 1.986 122.288 120.300 0.003 0.000 2.498 29 Y HA 0.196 4.746 4.550 0.000 0.000 0.278 29 Y C 1.789 177.705 175.900 0.027 0.000 1.148 29 Y CA 0.037 58.162 58.100 0.041 0.000 1.126 29 Y CB 0.751 39.195 38.460 -0.028 0.000 1.320 29 Y HN 0.453 nan 8.280 nan 0.000 0.538 30 R N -0.274 120.324 120.500 0.163 0.000 2.189 30 R HA -0.075 4.265 4.340 0.000 0.000 0.218 30 R C 0.832 177.002 176.300 -0.217 0.000 1.074 30 R CA 1.603 57.675 56.100 -0.048 0.000 0.991 30 R CB -0.169 29.983 30.300 -0.246 0.000 0.883 30 R HN 0.448 nan 8.270 nan 0.000 0.457 31 H N -0.615 118.495 119.070 0.066 0.000 2.595 31 H HA 0.077 4.633 4.556 0.000 0.000 0.265 31 H C 1.727 177.032 175.328 -0.038 0.000 0.953 31 H CA 0.461 56.516 56.048 0.012 0.000 1.197 31 H CB 0.527 30.288 29.762 -0.002 0.000 1.438 31 H HN 0.218 nan 8.280 nan 0.000 0.531 32 L N 0.106 121.335 121.223 0.011 0.000 2.249 32 L HA -0.045 4.295 4.340 0.000 0.000 0.207 32 L C 2.355 179.218 176.870 -0.011 0.000 1.090 32 L CA 0.224 54.974 54.840 -0.151 0.000 0.802 32 L CB -0.030 41.758 42.059 -0.452 0.000 0.947 32 L HN 0.100 nan 8.230 nan 0.000 0.453 33 L N 0.353 121.617 121.223 0.068 0.000 2.005 33 L HA -0.181 4.159 4.340 0.000 0.000 0.207 33 L C 2.278 179.199 176.870 0.085 0.000 1.072 33 L CA 1.649 56.552 54.840 0.105 0.000 0.744 33 L CB -0.428 41.706 42.059 0.125 0.000 0.895 33 L HN 0.115 nan 8.230 nan 0.000 0.433 34 L N -0.719 120.540 121.223 0.059 0.000 2.265 34 L HA -0.202 4.138 4.340 0.000 0.000 0.215 34 L C 2.386 179.286 176.870 0.049 0.000 1.117 34 L CA 1.437 56.310 54.840 0.055 0.000 0.782 34 L CB -0.233 41.861 42.059 0.058 0.000 0.914 34 L HN 0.555 nan 8.230 nan 0.000 0.441 35 E N -0.275 119.946 120.200 0.035 0.000 2.008 35 E HA -0.238 4.112 4.350 0.000 0.000 0.191 35 E C 1.646 178.254 176.600 0.013 0.000 0.986 35 E CA 1.372 57.775 56.400 0.005 0.000 0.807 35 E CB -0.007 29.663 29.700 -0.049 0.000 0.766 35 E HN 0.441 nan 8.360 nan 0.000 0.450 36 D N 0.205 120.626 120.400 0.034 0.000 2.170 36 D HA -0.225 4.415 4.640 0.000 0.000 0.193 36 D C 2.000 178.336 176.300 0.061 0.000 1.004 36 D CA 1.296 55.338 54.000 0.070 0.000 0.860 36 D CB -0.212 40.688 40.800 0.166 0.000 0.931 36 D HN 0.158 nan 8.370 nan 0.000 0.448 37 Q N 0.493 120.329 119.800 0.061 0.000 2.049 37 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 37 Q C 2.130 178.152 176.000 0.037 0.000 0.971 37 Q CA 1.442 57.276 55.803 0.052 0.000 0.833 37 Q CB -0.049 28.721 28.738 0.054 0.000 0.896 37 Q HN 0.414 nan 8.270 nan 0.000 0.434 38 R N -0.409 120.110 120.500 0.031 0.000 2.115 38 R HA -0.053 4.287 4.340 0.000 0.000 0.230 38 R C 2.135 178.444 176.300 0.016 0.000 1.111 38 R CA 1.487 57.600 56.100 0.022 0.000 0.976 38 R CB -0.708 29.604 30.300 0.019 0.000 0.870 38 R HN 0.252 nan 8.270 nan 0.000 0.445 39 I N 1.404 121.984 120.570 0.016 0.000 2.142 39 I HA -0.213 3.958 4.170 0.000 0.000 0.240 39 I C 2.342 178.468 176.117 0.015 0.000 1.078 39 I CA 1.430 62.736 61.300 0.011 0.000 1.343 39 I CB -0.255 37.749 38.000 0.006 0.000 1.046 39 I HN 0.149 nan 8.210 nan 0.000 0.405 40 R N 0.731 121.245 120.500 0.023 0.000 2.328 40 R HA -0.046 4.294 4.340 0.000 0.000 0.207 40 R C 2.116 178.428 176.300 0.019 0.000 1.056 40 R CA 0.798 56.911 56.100 0.023 0.000 1.016 40 R CB -0.364 29.955 30.300 0.032 0.000 0.872 40 R HN 0.451 nan 8.270 nan 0.000 0.471 41 G N 0.484 109.294 108.800 0.017 0.000 2.453 41 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 41 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 41 G C 1.165 176.070 174.900 0.008 0.000 1.147 41 G CA 0.009 45.117 45.100 0.012 0.000 0.802 41 G HN 0.161 nan 8.290 nan 0.000 0.535 42 L N -0.135 121.094 121.223 0.010 0.000 2.515 42 L HA 0.488 4.828 4.340 0.000 0.000 0.223 42 L C 2.233 179.112 176.870 0.015 0.000 1.079 42 L CA 0.672 55.518 54.840 0.010 0.000 0.857 42 L CB -0.108 41.956 42.059 0.008 0.000 1.050 42 L HN 0.087 nan 8.230 nan 0.000 0.476 43 L N -0.751 120.481 121.223 0.016 0.000 2.217 43 L HA -0.059 4.281 4.340 0.000 0.000 0.211 43 L C 1.947 178.835 176.870 0.030 0.000 1.107 43 L CA 0.881 55.733 54.840 0.021 0.000 0.783 43 L CB -0.152 41.916 42.059 0.015 0.000 0.919 43 L HN 0.320 nan 8.230 nan 0.000 0.442 44 E N -0.447 119.767 120.200 0.024 0.000 2.442 44 E HA -0.078 4.272 4.350 0.000 0.000 0.195 44 E C 1.519 178.130 176.600 0.019 0.000 1.030 44 E CA 0.219 56.635 56.400 0.026 0.000 0.869 44 E CB 0.414 30.117 29.700 0.005 0.000 0.857 44 E HN 0.466 nan 8.360 nan 0.000 0.505 45 K N 1.249 121.659 120.400 0.016 0.000 2.049 45 K HA 0.022 4.342 4.320 0.000 0.000 0.214 45 K C 0.534 177.174 176.600 0.066 0.000 1.026 45 K CA 0.484 56.782 56.287 0.018 0.000 0.954 45 K CB 0.027 32.530 32.500 0.006 0.000 0.838 45 K HN -0.059 nan 8.250 nan 0.000 0.450 46 E N 1.554 121.783 120.200 0.049 0.000 1.775 46 E HA 0.033 4.383 4.350 0.000 0.000 0.266 46 E C -0.317 176.314 176.600 0.052 0.000 1.191 46 E CA 0.128 56.559 56.400 0.052 0.000 1.048 46 E CB 0.234 29.953 29.700 0.032 0.000 1.081 46 E HN 0.154 nan 8.360 nan 0.000 0.434 47 L N 1.607 122.876 121.223 0.076 0.000 4.630 47 L HA -0.051 4.289 4.340 0.000 0.000 0.570 47 L C 0.203 177.124 176.870 0.086 0.000 0.652 47 L CA 0.224 55.099 54.840 0.058 0.000 2.305 47 L CB -0.990 41.096 42.059 0.045 0.000 1.688 47 L HN 0.417 nan 8.230 nan 0.000 0.484 48 Y N 0.699 120.992 120.300 -0.013 0.000 2.263 48 Y HA 0.013 4.563 4.550 0.000 0.000 0.292 48 Y C 2.106 177.995 175.900 -0.020 0.000 1.130 48 Y CA 2.047 60.136 58.100 -0.019 0.000 1.179 48 Y CB -0.207 38.240 38.460 -0.022 0.000 0.998 48 Y HN 0.207 nan 8.280 nan 0.000 0.532 49 S N 0.262 115.856 115.700 -0.176 0.000 2.440 49 S HA -0.163 4.307 4.470 0.000 0.000 0.238 49 S C 2.003 176.490 174.600 -0.187 0.000 1.010 49 S CA 1.036 59.094 58.200 -0.238 0.000 0.972 49 S CB -0.538 62.606 63.200 -0.094 0.000 0.774 49 S HN 0.634 nan 8.310 nan 0.000 0.501 50 A N 0.338 123.087 122.820 -0.118 0.000 2.169 50 A HA 0.544 4.864 4.320 0.000 0.000 0.210 50 A C 1.297 178.831 177.584 -0.084 0.000 1.168 50 A CA 0.475 52.465 52.037 -0.079 0.000 0.813 50 A CB -0.457 18.524 19.000 -0.031 0.000 0.861 50 A HN 0.902 nan 8.150 nan 0.000 0.481 51 G N 0.910 109.648 108.800 -0.104 0.000 2.462 51 G HA2 -0.127 3.833 3.960 0.000 0.000 0.283 51 G HA3 -0.127 3.833 3.960 0.000 0.000 0.283 51 G C -0.058 174.845 174.900 0.005 0.000 1.043 51 G CA 0.138 45.201 45.100 -0.062 0.000 1.300 51 G HN 1.420 nan 8.290 nan 0.000 0.518 52 L N -0.473 120.774 121.223 0.041 0.000 2.367 52 L HA 0.738 5.078 4.340 0.000 0.000 0.275 52 L C 1.057 177.946 176.870 0.031 0.000 1.129 52 L CA -0.116 54.745 54.840 0.035 0.000 0.839 52 L CB 1.348 43.425 42.059 0.030 0.000 1.133 52 L HN 0.521 nan 8.230 nan 0.000 0.453 53 A N 3.949 126.787 122.820 0.030 0.000 2.390 53 A HA 0.372 4.692 4.320 0.000 0.000 0.232 53 A C 0.625 178.216 177.584 0.012 0.000 1.233 53 A CA -0.228 51.825 52.037 0.027 0.000 0.907 53 A CB 0.133 19.156 19.000 0.038 0.000 0.967 53 A HN 0.894 nan 8.150 nan 0.000 0.512 54 R N -1.461 119.008 120.500 -0.052 0.000 2.725 54 R HA 0.420 4.760 4.340 0.000 0.000 0.254 54 R C -2.394 173.726 176.300 -0.300 0.000 1.076 54 R CA -0.305 55.690 56.100 -0.176 0.000 0.940 54 R CB 1.381 31.544 30.300 -0.227 0.000 1.260 54 R HN -0.011 nan 8.270 nan 0.000 0.466 55 V N 3.260 123.049 119.914 -0.209 0.000 2.383 55 V HA 0.183 4.303 4.120 0.000 0.000 0.264 55 V C -0.491 175.546 176.094 -0.095 0.000 1.001 55 V CA -0.729 61.480 62.300 -0.151 0.000 0.828 55 V CB 0.927 32.719 31.823 -0.052 0.000 1.069 55 V HN 0.711 nan 8.190 nan 0.000 0.451 56 D N 2.701 123.019 120.400 -0.136 0.000 2.400 56 D HA 0.435 5.075 4.640 0.000 0.000 0.238 56 D C -0.383 175.953 176.300 0.059 0.000 1.157 56 D CA 0.572 54.576 54.000 0.007 0.000 0.889 56 D CB 0.804 41.645 40.800 0.068 0.000 1.199 56 D HN 0.422 nan 8.370 nan 0.000 0.436 57 I N 1.981 122.627 120.570 0.126 0.000 2.611 57 I HA 0.172 4.342 4.170 0.000 0.000 0.287 57 I C -0.450 175.817 176.117 0.249 0.000 1.184 57 I CA -0.562 60.826 61.300 0.146 0.000 1.054 57 I CB 1.778 39.865 38.000 0.144 0.000 1.257 57 I HN 0.319 nan 8.210 nan 0.000 0.435 58 E N 5.704 125.999 120.200 0.159 0.000 2.249 58 E HA 0.764 5.114 4.350 0.000 0.000 0.263 58 E C -0.917 175.695 176.600 0.020 0.000 0.950 58 E CA -0.993 55.521 56.400 0.191 0.000 0.827 58 E CB 2.728 32.509 29.700 0.136 0.000 1.220 58 E HN 0.438 nan 8.360 nan 0.000 0.411 59 R N -0.500 120.021 120.500 0.034 0.000 2.810 59 R HA 0.720 5.060 4.340 0.000 0.000 0.266 59 R C -0.573 175.733 176.300 0.009 0.000 1.061 59 R CA -0.278 55.755 56.100 -0.111 0.000 0.943 59 R CB 1.693 31.715 30.300 -0.462 0.000 1.237 59 R HN 0.565 nan 8.270 nan 0.000 0.459 60 A N -0.215 122.588 122.820 -0.029 0.000 1.429 60 A HA 0.591 4.911 4.320 0.000 0.000 0.212 60 A C -1.075 176.509 177.584 -0.000 0.000 1.863 60 A CA 0.659 52.709 52.037 0.021 0.000 1.494 60 A CB 0.570 19.582 19.000 0.021 0.000 1.413 60 A HN 0.763 nan 8.150 nan 0.000 0.338 61 A N -0.225 122.574 122.820 -0.036 0.000 2.333 61 A HA 0.524 4.844 4.320 0.000 0.000 0.298 61 A C -0.327 177.224 177.584 -0.055 0.000 1.239 61 A CA 0.516 52.529 52.037 -0.040 0.000 0.896 61 A CB -0.408 18.585 19.000 -0.011 0.000 1.421 61 A HN 0.739 nan 8.150 nan 0.000 0.433 62 D N 0.036 120.385 120.400 -0.085 0.000 3.070 62 D HA -0.148 4.492 4.640 0.000 0.000 0.210 62 D C 0.139 176.394 176.300 -0.074 0.000 1.103 62 D CA 2.016 55.967 54.000 -0.081 0.000 0.980 62 D CB -0.941 39.826 40.800 -0.056 0.000 1.100 62 D HN 0.919 nan 8.370 nan 0.000 0.423 63 N N -0.420 118.232 118.700 -0.080 0.000 2.381 63 N HA 0.686 5.426 4.740 0.000 0.000 0.294 63 N C -0.753 174.700 175.510 -0.095 0.000 1.216 63 N CA -0.669 52.340 53.050 -0.068 0.000 0.803 63 N CB 1.845 40.307 38.487 -0.042 0.000 1.372 63 N HN -0.062 nan 8.380 nan 0.000 0.500 64 V N -0.569 119.300 119.914 -0.075 0.000 2.777 64 V HA 0.566 4.686 4.120 0.000 0.000 0.306 64 V C 0.944 177.017 176.094 -0.035 0.000 1.112 64 V CA -0.700 61.550 62.300 -0.082 0.000 0.917 64 V CB 1.042 32.804 31.823 -0.102 0.000 1.018 64 V HN 0.967 nan 8.190 nan 0.000 0.426 65 A N 3.069 125.881 122.820 -0.012 0.000 1.872 65 A HA 0.114 4.434 4.320 0.000 0.000 0.214 65 A C 1.492 179.089 177.584 0.022 0.000 1.187 65 A CA 1.463 53.511 52.037 0.019 0.000 0.614 65 A CB -0.283 18.747 19.000 0.049 0.000 0.826 65 A HN 1.787 nan 8.150 nan 0.000 0.442 66 V N 0.193 120.119 119.914 0.020 0.000 3.078 66 V HA -0.260 3.860 4.120 0.000 0.000 0.168 66 V C 0.652 176.761 176.094 0.025 0.000 0.466 66 V CA 1.051 63.361 62.300 0.016 0.000 1.138 66 V CB -3.285 28.540 31.823 0.003 0.000 1.308 66 V HN 0.584 nan 8.190 nan 0.000 1.101 67 T N 0.871 115.452 114.554 0.046 0.000 2.905 67 T HA 0.302 4.652 4.350 0.000 0.000 0.299 67 T C 0.112 174.832 174.700 0.033 0.000 1.024 67 T CA 0.331 62.478 62.100 0.078 0.000 1.151 67 T CB 1.251 70.206 68.868 0.146 0.000 0.987 67 T HN 0.389 nan 8.240 nan 0.000 0.535 68 V N 5.104 125.063 119.914 0.076 0.000 2.443 68 V HA 0.268 4.388 4.120 0.000 0.000 0.293 68 V C -0.167 176.026 176.094 0.166 0.000 1.021 68 V CA -0.959 61.357 62.300 0.026 0.000 0.848 68 V CB 1.105 32.942 31.823 0.023 0.000 0.998 68 V HN 0.943 nan 8.190 nan 0.000 0.424 69 H N 3.164 122.246 119.070 0.021 0.000 2.527 69 H HA 0.743 5.299 4.556 0.000 0.000 0.321 69 H C -0.691 174.642 175.328 0.009 0.000 1.087 69 H CA -0.887 55.169 56.048 0.014 0.000 1.337 69 H CB 1.822 31.592 29.762 0.015 0.000 1.440 69 H HN 0.427 nan 8.280 nan 0.000 0.490 70 V N 1.362 121.350 119.914 0.123 0.000 2.888 70 V HA 0.275 4.395 4.120 0.000 0.000 0.309 70 V C 0.492 176.604 176.094 0.031 0.000 1.114 70 V CA -0.687 61.648 62.300 0.058 0.000 0.940 70 V CB 1.868 33.712 31.823 0.036 0.000 1.021 70 V HN 0.957 nan 8.190 nan 0.000 0.426 71 A N 2.685 125.511 122.820 0.010 0.000 2.218 71 A HA 0.210 4.530 4.320 0.000 0.000 0.209 71 A C 0.964 178.538 177.584 -0.016 0.000 1.168 71 A CA 0.691 52.725 52.037 -0.006 0.000 0.804 71 A CB -0.009 18.982 19.000 -0.015 0.000 0.834 71 A HN 0.656 nan 8.150 nan 0.000 0.482 72 K N 0.448 120.838 120.400 -0.017 0.000 2.992 72 K HA 0.237 4.557 4.320 0.000 0.000 0.178 72 K C -2.483 174.108 176.600 -0.015 0.000 1.122 72 K CA -1.363 54.910 56.287 -0.023 0.000 0.926 72 K CB 1.423 33.898 32.500 -0.041 0.000 1.121 72 K HN 0.053 nan 8.250 nan 0.000 0.610 73 P HA 0.025 nan 4.420 nan 0.000 0.245 73 P C 0.970 178.268 177.300 -0.004 0.000 1.212 73 P CA 0.406 63.506 63.100 0.001 0.000 0.774 73 P CB 0.390 32.093 31.700 0.005 0.000 0.999 74 G N 0.142 108.936 108.800 -0.009 0.000 2.708 74 G HA2 -0.037 3.923 3.960 0.000 0.000 0.210 74 G HA3 -0.037 3.923 3.960 0.000 0.000 0.210 74 G C 1.178 176.072 174.900 -0.011 0.000 1.141 74 G CA 0.273 45.367 45.100 -0.010 0.000 0.788 74 G HN 0.242 nan 8.290 nan 0.000 0.531 75 V N 0.093 120.000 119.914 -0.012 0.000 3.635 75 V HA -0.008 4.112 4.120 0.000 0.000 0.266 75 V C 2.595 178.686 176.094 -0.005 0.000 1.316 75 V CA 0.843 63.136 62.300 -0.012 0.000 1.060 75 V CB 0.759 32.569 31.823 -0.022 0.000 0.820 75 V HN 0.293 nan 8.190 nan 0.000 0.447 76 V N -0.790 119.124 119.914 -0.001 0.000 2.407 76 V HA -0.065 4.055 4.120 0.000 0.000 0.245 76 V C 1.987 178.085 176.094 0.006 0.000 1.041 76 V CA 1.856 64.160 62.300 0.006 0.000 1.040 76 V CB -0.513 31.317 31.823 0.012 0.000 0.671 76 V HN 0.422 nan 8.190 nan 0.000 0.455 77 I N 0.796 121.368 120.570 0.004 0.000 2.585 77 I HA 0.469 4.639 4.170 0.000 0.000 0.254 77 I C 1.737 177.855 176.117 0.001 0.000 1.129 77 I CA 0.949 62.251 61.300 0.004 0.000 1.455 77 I CB -0.700 37.302 38.000 0.003 0.000 1.111 77 I HN 0.643 nan 8.210 nan 0.000 0.433 78 G N 2.368 111.168 108.800 -0.000 0.000 2.578 78 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 78 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 78 G C 0.148 175.047 174.900 -0.002 0.000 1.176 78 G CA -0.050 45.049 45.100 -0.002 0.000 0.968 78 G HN 0.475 nan 8.290 nan 0.000 0.583 79 R N 1.046 121.545 120.500 -0.002 0.000 3.752 79 R HA 0.566 4.906 4.340 0.000 0.000 0.291 79 R C 1.109 177.408 176.300 -0.002 0.000 1.433 79 R CA 0.518 56.616 56.100 -0.002 0.000 1.518 79 R CB 0.276 30.575 30.300 -0.002 0.000 1.413 79 R HN 2.489 nan 8.270 nan 0.000 0.676 80 G N -0.217 108.582 108.800 -0.001 0.000 2.284 80 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 80 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 80 G C 0.604 175.504 174.900 -0.001 0.000 1.009 80 G CA -0.333 44.766 45.100 -0.001 0.000 0.625 80 G HN 1.136 nan 8.290 nan 0.000 0.501 81 G N -0.501 108.299 108.800 -0.000 0.000 3.034 81 G HA2 0.177 4.137 3.960 0.000 0.000 0.222 81 G HA3 0.177 4.137 3.960 0.000 0.000 0.222 81 G C 0.267 175.168 174.900 0.001 0.000 0.980 81 G CA 0.916 46.017 45.100 0.001 0.000 1.008 81 G HN 0.566 nan 8.290 nan 0.000 0.632 82 E N -0.556 119.644 120.200 0.000 0.000 2.340 82 E HA 0.128 4.478 4.350 0.000 0.000 0.198 82 E C 2.274 178.874 176.600 0.001 0.000 0.961 82 E CA 0.240 56.640 56.400 0.000 0.000 0.905 82 E CB 0.393 30.093 29.700 0.000 0.000 0.884 82 E HN 0.236 nan 8.360 nan 0.000 0.491 83 R N 1.974 122.475 120.500 0.001 0.000 2.055 83 R HA -0.012 4.328 4.340 0.000 0.000 0.228 83 R C 2.115 178.417 176.300 0.004 0.000 1.143 83 R CA 1.140 57.242 56.100 0.003 0.000 0.945 83 R CB -0.738 29.564 30.300 0.002 0.000 0.841 83 R HN 0.190 nan 8.270 nan 0.000 0.429 84 I N 0.384 120.957 120.570 0.004 0.000 2.423 84 I HA -0.275 3.895 4.170 0.000 0.000 0.254 84 I C 1.795 177.914 176.117 0.003 0.000 1.151 84 I CA 1.301 62.604 61.300 0.005 0.000 1.421 84 I CB -0.054 37.949 38.000 0.006 0.000 1.079 84 I HN 0.160 nan 8.210 nan 0.000 0.431 85 R N 0.441 120.942 120.500 0.002 0.000 2.092 85 R HA -0.108 4.232 4.340 0.000 0.000 0.231 85 R C 1.992 178.293 176.300 0.000 0.000 1.119 85 R CA 1.816 57.916 56.100 0.001 0.000 0.970 85 R CB -0.488 29.812 30.300 0.000 0.000 0.864 85 R HN 0.522 nan 8.270 nan 0.000 0.440 86 V N -1.967 117.947 119.914 0.001 0.000 3.649 86 V HA 0.186 4.306 4.120 0.000 0.000 0.275 86 V C 1.236 177.331 176.094 0.002 0.000 1.281 86 V CA 0.738 63.039 62.300 0.001 0.000 1.143 86 V CB -0.108 31.716 31.823 0.002 0.000 0.892 86 V HN 0.156 nan 8.190 nan 0.000 0.441 87 L N -0.795 120.430 121.223 0.003 0.000 2.515 87 L HA 0.344 4.684 4.340 0.000 0.000 0.223 87 L C 2.620 179.491 176.870 0.002 0.000 1.079 87 L CA 0.251 55.093 54.840 0.004 0.000 0.857 87 L CB -0.173 41.890 42.059 0.007 0.000 1.050 87 L HN 0.143 nan 8.230 nan 0.000 0.476 88 R N 0.098 120.598 120.500 0.000 0.000 2.299 88 R HA -0.090 4.250 4.340 0.000 0.000 0.197 88 R C 1.750 178.048 176.300 -0.005 0.000 0.971 88 R CA 0.444 56.543 56.100 -0.003 0.000 1.030 88 R CB 0.221 30.520 30.300 -0.002 0.000 0.932 88 R HN 0.207 nan 8.270 nan 0.000 0.477 89 E N 1.045 121.243 120.200 -0.003 0.000 2.140 89 E HA -0.079 4.271 4.350 0.000 0.000 0.191 89 E C 1.385 177.982 176.600 -0.004 0.000 0.973 89 E CA 0.942 57.340 56.400 -0.004 0.000 0.829 89 E CB 0.270 29.969 29.700 -0.003 0.000 0.781 89 E HN 0.045 nan 8.360 nan 0.000 0.466 90 E N 0.331 120.529 120.200 -0.002 0.000 2.274 90 E HA -0.047 4.303 4.350 0.000 0.000 0.194 90 E C 2.002 178.600 176.600 -0.004 0.000 0.996 90 E CA 0.389 56.788 56.400 -0.002 0.000 0.840 90 E CB 0.083 29.784 29.700 0.001 0.000 0.772 90 E HN 0.386 nan 8.360 nan 0.000 0.491 91 L N 0.258 121.478 121.223 -0.006 0.000 2.022 91 L HA -0.016 4.324 4.340 0.000 0.000 0.204 91 L C 2.257 179.117 176.870 -0.016 0.000 1.076 91 L CA 1.072 55.906 54.840 -0.011 0.000 0.749 91 L CB -0.483 41.569 42.059 -0.012 0.000 0.903 91 L HN -0.002 nan 8.230 nan 0.000 0.439 92 A N -0.599 122.212 122.820 -0.016 0.000 2.248 92 A HA -0.159 4.161 4.320 0.000 0.000 0.210 92 A C 2.199 179.773 177.584 -0.017 0.000 1.174 92 A CA 0.963 52.989 52.037 -0.020 0.000 0.750 92 A CB -0.480 18.509 19.000 -0.019 0.000 0.780 92 A HN 0.328 nan 8.150 nan 0.000 0.478 93 K N -0.204 120.188 120.400 -0.013 0.000 2.116 93 K HA -0.057 4.263 4.320 0.000 0.000 0.203 93 K C 1.587 178.179 176.600 -0.012 0.000 1.052 93 K CA 1.543 57.824 56.287 -0.011 0.000 0.952 93 K CB -0.141 32.355 32.500 -0.007 0.000 0.729 93 K HN 0.546 nan 8.250 nan 0.000 0.446 94 L N -2.111 119.105 121.223 -0.013 0.000 2.425 94 L HA 0.302 4.642 4.340 0.000 0.000 0.215 94 L C 0.605 177.463 176.870 -0.020 0.000 1.065 94 L CA 0.118 54.950 54.840 -0.013 0.000 0.842 94 L CB -0.282 41.772 42.059 -0.009 0.000 1.033 94 L HN -0.281 nan 8.230 nan 0.000 0.474 95 T N 1.612 116.151 114.554 -0.025 0.000 2.780 95 T HA 0.502 4.852 4.350 0.000 0.000 0.294 95 T C 0.924 175.601 174.700 -0.037 0.000 0.949 95 T CA 0.114 62.193 62.100 -0.036 0.000 1.074 95 T CB 1.185 70.026 68.868 -0.044 0.000 0.910 95 T HN 0.418 nan 8.240 nan 0.000 0.501 96 G N 3.673 112.448 108.800 -0.042 0.000 3.452 96 G HA2 0.266 4.226 3.960 0.000 0.000 0.258 96 G HA3 0.266 4.226 3.960 0.000 0.000 0.258 96 G C 0.104 174.976 174.900 -0.046 0.000 1.305 96 G CA -0.253 44.823 45.100 -0.041 0.000 1.514 96 G HN 0.527 nan 8.290 nan 0.000 0.593 97 K N -0.274 120.097 120.400 -0.049 0.000 2.466 97 K HA 0.250 4.570 4.320 0.000 0.000 0.260 97 K C -0.786 175.787 176.600 -0.044 0.000 1.011 97 K CA -1.046 55.209 56.287 -0.054 0.000 0.871 97 K CB 1.408 33.863 32.500 -0.076 0.000 1.404 97 K HN -0.061 nan 8.250 nan 0.000 0.450 98 N N 2.392 121.067 118.700 -0.042 0.000 2.605 98 N HA 0.059 4.799 4.740 0.000 0.000 0.258 98 N C -0.782 174.707 175.510 -0.035 0.000 1.156 98 N CA -0.098 52.932 53.050 -0.033 0.000 1.008 98 N CB 0.359 38.830 38.487 -0.027 0.000 1.354 98 N HN 0.377 nan 8.380 nan 0.000 0.509 99 V N 1.740 121.634 119.914 -0.033 0.000 2.372 99 V HA 0.494 4.614 4.120 0.000 0.000 0.261 99 V C 1.168 177.250 176.094 -0.020 0.000 1.055 99 V CA -1.178 61.102 62.300 -0.032 0.000 0.930 99 V CB -0.093 31.710 31.823 -0.033 0.000 1.031 99 V HN 0.443 nan 8.190 nan 0.000 0.479 100 A N 4.995 127.805 122.820 -0.016 0.000 2.262 100 A HA 0.758 5.078 4.320 0.000 0.000 0.275 100 A C 0.201 177.785 177.584 0.000 0.000 1.402 100 A CA -0.181 51.853 52.037 -0.006 0.000 0.817 100 A CB 0.249 19.248 19.000 -0.002 0.000 1.271 100 A HN 1.535 nan 8.150 nan 0.000 0.520 101 L N -0.182 121.046 121.223 0.008 0.000 2.511 101 L HA 0.131 4.471 4.340 0.000 0.000 0.247 101 L C -0.720 176.164 176.870 0.023 0.000 1.180 101 L CA -0.443 54.406 54.840 0.015 0.000 0.919 101 L CB -0.064 42.002 42.059 0.011 0.000 1.095 101 L HN 0.813 nan 8.230 nan 0.000 0.534 102 N N 0.748 119.468 118.700 0.033 0.000 2.263 102 N HA 0.489 5.229 4.740 0.000 0.000 0.239 102 N C -0.750 174.792 175.510 0.053 0.000 1.317 102 N CA -0.070 53.004 53.050 0.040 0.000 0.909 102 N CB 1.604 40.120 38.487 0.049 0.000 1.171 102 N HN 0.136 nan 8.380 nan 0.000 0.492 103 V N 0.488 120.435 119.914 0.055 0.000 2.924 103 V HA 0.149 4.269 4.120 0.000 0.000 0.300 103 V C -0.714 175.411 176.094 0.052 0.000 1.227 103 V CA -0.761 61.581 62.300 0.070 0.000 0.954 103 V CB 2.199 34.050 31.823 0.047 0.000 1.055 103 V HN 0.530 nan 8.190 nan 0.000 0.429 104 Q N 1.946 121.786 119.800 0.068 0.000 2.351 104 Q HA 0.603 4.943 4.340 0.000 0.000 0.273 104 Q C -0.471 175.529 176.000 0.001 0.000 1.077 104 Q CA -0.446 55.346 55.803 -0.017 0.000 0.843 104 Q CB 2.866 31.500 28.738 -0.172 0.000 1.367 104 Q HN 0.905 nan 8.270 nan 0.000 0.449 105 E N -0.221 119.963 120.200 -0.027 0.000 2.961 105 E HA 0.516 4.866 4.350 0.000 0.000 0.254 105 E C -1.038 175.552 176.600 -0.018 0.000 1.192 105 E CA -0.669 55.724 56.400 -0.011 0.000 1.069 105 E CB 1.277 30.968 29.700 -0.015 0.000 1.338 105 E HN 0.258 nan 8.360 nan 0.000 0.596 106 V N 2.541 122.448 119.914 -0.012 0.000 2.380 106 V HA 0.054 4.174 4.120 0.000 0.000 0.286 106 V C -0.151 175.932 176.094 -0.018 0.000 1.015 106 V CA -0.418 61.875 62.300 -0.011 0.000 0.834 106 V CB 1.194 33.017 31.823 0.001 0.000 1.009 106 V HN 0.609 nan 8.190 nan 0.000 0.428 107 Q N 2.532 122.317 119.800 -0.025 0.000 2.561 107 Q HA 0.043 4.383 4.340 0.000 0.000 0.217 107 Q C 0.580 176.568 176.000 -0.021 0.000 0.980 107 Q CA 0.840 56.629 55.803 -0.025 0.000 0.927 107 Q CB -0.173 28.548 28.738 -0.029 0.000 0.980 107 Q HN 0.665 nan 8.270 nan 0.000 0.525 108 N N -1.746 116.944 118.700 -0.018 0.000 4.647 108 N HA 0.006 4.746 4.740 0.000 0.000 0.168 108 N C -2.684 172.817 175.510 -0.015 0.000 1.199 108 N CA -0.572 52.468 53.050 -0.017 0.000 0.960 108 N CB 0.988 39.464 38.487 -0.018 0.000 1.638 108 N HN -0.217 nan 8.380 nan 0.000 0.911 109 P HA 0.009 nan 4.420 nan 0.000 0.226 109 P C 0.220 177.507 177.300 -0.022 0.000 1.153 109 P CA 0.806 63.894 63.100 -0.019 0.000 0.777 109 P CB 0.388 32.073 31.700 -0.026 0.000 0.794 110 N N -0.302 118.386 118.700 -0.021 0.000 2.362 110 N HA 0.133 4.873 4.740 0.000 0.000 0.204 110 N C 0.858 176.360 175.510 -0.014 0.000 1.166 110 N CA 0.261 53.299 53.050 -0.020 0.000 0.831 110 N CB 0.092 38.567 38.487 -0.019 0.000 1.008 110 N HN 0.284 nan 8.380 nan 0.000 0.472 111 L N -1.008 120.207 121.223 -0.013 0.000 3.519 111 L HA 0.207 4.547 4.340 0.000 0.000 0.323 111 L C -0.087 176.779 176.870 -0.007 0.000 1.289 111 L CA 0.012 54.846 54.840 -0.011 0.000 1.039 111 L CB 0.785 42.834 42.059 -0.017 0.000 1.438 111 L HN -0.135 nan 8.230 nan 0.000 0.619 112 S N -0.405 115.291 115.700 -0.007 0.000 2.707 112 S HA 0.595 5.065 4.470 0.000 0.000 0.312 112 S C 0.950 175.540 174.600 -0.017 0.000 1.116 112 S CA 0.137 58.336 58.200 -0.002 0.000 1.078 112 S CB 1.744 64.947 63.200 0.005 0.000 0.997 112 S HN 0.259 nan 8.310 nan 0.000 0.477 113 A N 7.190 129.997 122.820 -0.022 0.000 1.865 113 A HA 0.089 4.409 4.320 0.000 0.000 0.217 113 A C -0.728 176.802 177.584 -0.090 0.000 1.191 113 A CA 1.573 53.572 52.037 -0.063 0.000 0.623 113 A CB -1.862 17.081 19.000 -0.095 0.000 0.826 113 A HN 0.675 nan 8.150 nan 0.000 0.444 114 P HA -0.150 nan 4.420 nan 0.000 0.218 114 P C 1.327 178.594 177.300 -0.055 0.000 1.146 114 P CA 0.935 63.991 63.100 -0.073 0.000 0.813 114 P CB -0.108 31.574 31.700 -0.030 0.000 0.778 115 L N -1.578 119.621 121.223 -0.041 0.000 2.034 115 L HA -0.092 4.248 4.340 0.000 0.000 0.203 115 L C 2.345 179.183 176.870 -0.054 0.000 1.074 115 L CA 1.157 55.974 54.840 -0.039 0.000 0.748 115 L CB -1.271 40.772 42.059 -0.028 0.000 0.905 115 L HN -0.178 nan 8.230 nan 0.000 0.439 116 V N 0.501 120.383 119.914 -0.053 0.000 2.380 116 V HA -0.311 3.809 4.120 0.000 0.000 0.251 116 V C 2.741 178.791 176.094 -0.073 0.000 1.063 116 V CA 1.874 64.140 62.300 -0.057 0.000 1.055 116 V CB -1.202 30.596 31.823 -0.041 0.000 0.657 116 V HN 0.487 nan 8.190 nan 0.000 0.455 117 A N -0.800 121.965 122.820 -0.092 0.000 1.898 117 A HA -0.232 4.088 4.320 0.000 0.000 0.216 117 A C 2.225 179.731 177.584 -0.131 0.000 1.181 117 A CA 1.685 53.648 52.037 -0.124 0.000 0.620 117 A CB -0.419 18.475 19.000 -0.177 0.000 0.819 117 A HN 0.597 nan 8.150 nan 0.000 0.442 118 Q N -1.080 118.660 119.800 -0.100 0.000 2.172 118 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 118 Q C 2.291 178.256 176.000 -0.059 0.000 0.964 118 Q CA 1.255 57.022 55.803 -0.060 0.000 0.855 118 Q CB -0.142 28.605 28.738 0.014 0.000 0.918 118 Q HN 0.685 nan 8.270 nan 0.000 0.444 119 R N 0.249 120.704 120.500 -0.076 0.000 2.120 119 R HA -0.129 4.211 4.340 0.000 0.000 0.234 119 R C 1.854 178.081 176.300 -0.121 0.000 1.123 119 R CA 0.953 56.995 56.100 -0.097 0.000 0.975 119 R CB 0.047 30.292 30.300 -0.092 0.000 0.866 119 R HN 0.090 nan 8.270 nan 0.000 0.446 120 V N 0.779 120.630 119.914 -0.106 0.000 2.273 120 V HA -0.135 3.985 4.120 0.000 0.000 0.242 120 V C 2.470 178.507 176.094 -0.096 0.000 1.035 120 V CA 1.662 63.899 62.300 -0.105 0.000 1.013 120 V CB -0.716 31.061 31.823 -0.077 0.000 0.652 120 V HN 0.534 nan 8.190 nan 0.000 0.452 121 A N -0.032 122.731 122.820 -0.095 0.000 1.909 121 A HA -0.374 3.946 4.320 0.000 0.000 0.221 121 A C 2.103 179.658 177.584 -0.049 0.000 1.223 121 A CA 2.638 54.623 52.037 -0.086 0.000 0.658 121 A CB -0.728 18.202 19.000 -0.118 0.000 0.831 121 A HN 0.675 nan 8.150 nan 0.000 0.462 122 E N -0.779 119.394 120.200 -0.045 0.000 2.038 122 E HA -0.257 4.093 4.350 0.000 0.000 0.195 122 E C 2.327 178.905 176.600 -0.037 0.000 1.000 122 E CA 1.426 57.812 56.400 -0.024 0.000 0.803 122 E CB -0.305 29.372 29.700 -0.039 0.000 0.750 122 E HN 0.770 nan 8.360 nan 0.000 0.448 123 Q N 0.111 119.816 119.800 -0.157 0.000 2.152 123 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 123 Q C 2.195 178.256 176.000 0.101 0.000 0.985 123 Q CA 1.068 56.710 55.803 -0.268 0.000 0.863 123 Q CB -0.176 28.207 28.738 -0.592 0.000 0.904 123 Q HN 0.240 nan 8.270 nan 0.000 0.422 124 I N 0.944 121.552 120.570 0.063 0.000 2.315 124 I HA -0.211 3.959 4.170 0.000 0.000 0.248 124 I C 1.619 177.825 176.117 0.149 0.000 1.117 124 I CA 1.503 62.880 61.300 0.129 0.000 1.404 124 I CB -0.128 37.919 38.000 0.079 0.000 1.071 124 I HN 0.137 nan 8.210 nan 0.000 0.419 125 E N -0.367 119.887 120.200 0.090 0.000 2.435 125 E HA 0.008 4.358 4.350 0.000 0.000 0.195 125 E C 1.686 178.356 176.600 0.115 0.000 1.029 125 E CA 0.201 56.637 56.400 0.061 0.000 0.865 125 E CB 0.053 29.762 29.700 0.016 0.000 0.833 125 E HN 0.390 nan 8.360 nan 0.000 0.510 126 R N 0.415 121.035 120.500 0.199 0.000 2.359 126 R HA 0.212 4.552 4.340 0.000 0.000 0.231 126 R C -0.150 176.287 176.300 0.228 0.000 0.913 126 R CA -0.085 56.166 56.100 0.251 0.000 1.075 126 R CB 0.340 30.876 30.300 0.392 0.000 1.087 126 R HN -0.113 nan 8.270 nan 0.000 0.515 127 R N -0.946 119.689 120.500 0.226 0.000 3.624 127 R HA -0.125 4.215 4.340 0.000 0.000 0.315 127 R C -1.131 175.205 176.300 0.060 0.000 1.153 127 R CA 0.318 56.497 56.100 0.132 0.000 0.827 127 R CB -2.644 27.681 30.300 0.042 0.000 1.406 127 R HN 0.060 nan 8.270 nan 0.000 0.479 128 F N 0.436 120.416 119.950 0.050 0.000 2.371 128 F HA 0.544 5.071 4.527 0.000 0.000 0.329 128 F C 1.431 177.249 175.800 0.029 0.000 1.107 128 F CA -0.298 57.722 58.000 0.033 0.000 1.137 128 F CB 0.785 39.801 39.000 0.027 0.000 1.214 128 F HN 0.167 nan 8.300 nan 0.000 0.536 129 A N 2.836 125.764 122.820 0.180 0.000 2.496 129 A HA 0.272 4.592 4.320 0.000 0.000 0.278 129 A C 0.990 178.656 177.584 0.137 0.000 1.137 129 A CA -0.270 51.837 52.037 0.116 0.000 0.805 129 A CB -0.528 18.518 19.000 0.077 0.000 1.077 129 A HN 0.739 nan 8.150 nan 0.000 0.513 130 V N 4.067 124.047 119.914 0.109 0.000 2.287 130 V HA -0.301 3.819 4.120 0.000 0.000 0.248 130 V C 2.666 178.803 176.094 0.072 0.000 1.053 130 V CA 2.531 64.888 62.300 0.095 0.000 1.027 130 V CB -0.983 30.892 31.823 0.087 0.000 0.646 130 V HN 1.066 nan 8.190 nan 0.000 0.447 131 R N 0.494 121.032 120.500 0.063 0.000 2.112 131 R HA -0.251 4.089 4.340 0.000 0.000 0.242 131 R C 2.486 178.814 176.300 0.047 0.000 1.137 131 R CA 2.435 58.567 56.100 0.053 0.000 0.944 131 R CB -0.473 29.856 30.300 0.048 0.000 0.857 131 R HN 0.418 nan 8.270 nan 0.000 0.435 132 R N -0.385 120.150 120.500 0.057 0.000 2.115 132 R HA 0.006 4.346 4.340 0.000 0.000 0.226 132 R C 1.836 178.167 176.300 0.052 0.000 1.100 132 R CA 1.153 57.287 56.100 0.056 0.000 0.980 132 R CB -0.228 30.116 30.300 0.073 0.000 0.875 132 R HN 0.381 nan 8.270 nan 0.000 0.445 133 A N 0.601 123.461 122.820 0.067 0.000 2.248 133 A HA -0.035 4.285 4.320 0.000 0.000 0.210 133 A C 1.478 179.057 177.584 -0.007 0.000 1.174 133 A CA 0.768 52.819 52.037 0.024 0.000 0.750 133 A CB -0.095 18.930 19.000 0.042 0.000 0.780 133 A HN 0.241 nan 8.150 nan 0.000 0.478 134 I N -1.957 118.617 120.570 0.006 0.000 3.518 134 I HA 0.088 4.258 4.170 0.000 0.000 0.260 134 I C 1.944 178.047 176.117 -0.023 0.000 1.148 134 I CA 0.538 61.832 61.300 -0.010 0.000 1.440 134 I CB -1.242 36.759 38.000 0.002 0.000 1.485 134 I HN 0.045 nan 8.210 nan 0.000 0.456 135 K N 1.399 121.791 120.400 -0.013 0.000 2.160 135 K HA -0.232 4.088 4.320 0.000 0.000 0.206 135 K C 1.976 178.566 176.600 -0.017 0.000 1.047 135 K CA 1.595 57.870 56.287 -0.019 0.000 0.930 135 K CB -0.134 32.365 32.500 -0.001 0.000 0.720 135 K HN 0.463 nan 8.250 nan 0.000 0.450 136 Q N -0.705 119.090 119.800 -0.009 0.000 2.089 136 Q HA 0.014 4.354 4.340 0.000 0.000 0.195 136 Q C 1.760 177.745 176.000 -0.024 0.000 0.963 136 Q CA 1.015 56.812 55.803 -0.010 0.000 0.834 136 Q CB -0.044 28.694 28.738 0.001 0.000 0.906 136 Q HN 0.223 nan 8.270 nan 0.000 0.452 137 A N 0.169 122.968 122.820 -0.035 0.000 2.178 137 A HA -0.070 4.250 4.320 0.000 0.000 0.218 137 A C 1.873 179.436 177.584 -0.035 0.000 1.157 137 A CA 1.182 53.193 52.037 -0.044 0.000 0.689 137 A CB -0.186 18.781 19.000 -0.056 0.000 0.787 137 A HN 0.308 nan 8.150 nan 0.000 0.465 138 V N -1.246 118.647 119.914 -0.034 0.000 2.575 138 V HA -0.112 4.008 4.120 0.000 0.000 0.242 138 V C 2.469 178.548 176.094 -0.025 0.000 1.045 138 V CA 1.613 63.892 62.300 -0.033 0.000 1.065 138 V CB -0.395 31.394 31.823 -0.056 0.000 0.717 138 V HN 0.599 nan 8.190 nan 0.000 0.467 139 Q N 0.998 120.784 119.800 -0.023 0.000 2.234 139 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 139 Q C 2.201 178.194 176.000 -0.013 0.000 0.980 139 Q CA 1.817 57.611 55.803 -0.016 0.000 0.869 139 Q CB -0.477 28.254 28.738 -0.012 0.000 0.912 139 Q HN 0.546 nan 8.270 nan 0.000 0.436 140 R N -1.153 119.337 120.500 -0.017 0.000 2.096 140 R HA -0.068 4.272 4.340 0.000 0.000 0.235 140 R C 1.773 178.065 176.300 -0.014 0.000 1.127 140 R CA 1.424 57.514 56.100 -0.017 0.000 0.968 140 R CB -0.038 30.246 30.300 -0.026 0.000 0.861 140 R HN 0.231 nan 8.270 nan 0.000 0.440 141 V N 0.563 120.470 119.914 -0.012 0.000 2.871 141 V HA -0.147 3.973 4.120 0.000 0.000 0.256 141 V C 2.024 178.119 176.094 0.002 0.000 1.082 141 V CA 1.096 63.393 62.300 -0.005 0.000 1.105 141 V CB -0.018 31.806 31.823 0.002 0.000 0.713 141 V HN 0.339 nan 8.190 nan 0.000 0.473 142 M N -0.985 118.616 119.600 0.002 0.000 2.486 142 M HA 0.080 4.560 4.480 0.000 0.000 0.264 142 M C 1.999 178.301 176.300 0.004 0.000 1.125 142 M CA 0.832 56.137 55.300 0.007 0.000 1.144 142 M CB -0.773 31.831 32.600 0.007 0.000 1.353 142 M HN 0.371 nan 8.290 nan 0.000 0.466 143 E N 1.073 121.273 120.200 -0.001 0.000 2.204 143 E HA -0.085 4.265 4.350 0.000 0.000 0.194 143 E C 0.459 177.057 176.600 -0.003 0.000 0.989 143 E CA 0.924 57.323 56.400 -0.002 0.000 0.824 143 E CB 0.294 29.991 29.700 -0.004 0.000 0.756 143 E HN 0.373 nan 8.360 nan 0.000 0.477 144 S N -0.129 115.568 115.700 -0.005 0.000 2.979 144 S HA 0.409 4.879 4.470 0.000 0.000 0.210 144 S C 0.223 174.819 174.600 -0.007 0.000 1.364 144 S CA -0.126 58.070 58.200 -0.007 0.000 1.208 144 S CB 0.407 63.601 63.200 -0.010 0.000 1.167 144 S HN 0.317 nan 8.310 nan 0.000 0.519 145 G N 0.614 109.411 108.800 -0.004 0.000 2.505 145 G HA2 0.324 4.284 3.960 0.000 0.000 0.191 145 G HA3 0.324 4.284 3.960 0.000 0.000 0.191 145 G C -0.016 174.880 174.900 -0.007 0.000 0.542 145 G CA -0.166 44.931 45.100 -0.005 0.000 0.917 145 G HN 1.833 nan 8.290 nan 0.000 0.336 146 A N 2.342 125.164 122.820 0.004 0.000 2.586 146 A HA 0.822 5.142 4.320 0.000 0.000 0.291 146 A C 0.547 178.159 177.584 0.047 0.000 1.062 146 A CA 0.073 52.114 52.037 0.007 0.000 0.666 146 A CB 0.811 19.821 19.000 0.018 0.000 1.281 146 A HN 0.601 nan 8.150 nan 0.000 0.421 147 K N -0.114 120.337 120.400 0.084 0.000 2.323 147 K HA 0.366 4.686 4.320 0.000 0.000 0.197 147 K C 0.658 177.440 176.600 0.303 0.000 1.043 147 K CA 0.913 57.330 56.287 0.216 0.000 0.997 147 K CB 0.761 33.455 32.500 0.322 0.000 0.807 147 K HN 1.068 nan 8.250 nan 0.000 0.497 148 G N 0.314 109.298 108.800 0.308 0.000 2.691 148 G HA2 0.562 4.522 3.960 0.000 0.000 0.298 148 G HA3 0.562 4.522 3.960 0.000 0.000 0.298 148 G C -1.960 173.047 174.900 0.178 0.000 1.471 148 G CA -0.513 44.718 45.100 0.218 0.000 0.912 148 G HN 0.094 nan 8.290 nan 0.000 0.553 149 A N 1.292 124.161 122.820 0.082 0.000 2.475 149 A HA 0.951 5.271 4.320 0.000 0.000 0.301 149 A C -0.719 176.863 177.584 -0.003 0.000 1.059 149 A CA -0.844 51.233 52.037 0.066 0.000 0.710 149 A CB 2.310 21.331 19.000 0.036 0.000 1.288 149 A HN 0.901 nan 8.150 nan 0.000 0.408 150 K N 1.632 122.053 120.400 0.035 0.000 2.615 150 K HA 0.577 4.897 4.320 0.000 0.000 0.249 150 K C -2.084 174.540 176.600 0.039 0.000 0.977 150 K CA -0.342 55.898 56.287 -0.077 0.000 0.833 150 K CB 1.953 34.356 32.500 -0.162 0.000 1.208 150 K HN 0.487 nan 8.250 nan 0.000 0.443 151 V N 6.062 125.931 119.914 -0.074 0.000 2.448 151 V HA 0.523 4.643 4.120 0.000 0.000 0.295 151 V C -0.375 175.719 176.094 0.000 0.000 1.025 151 V CA -0.711 61.596 62.300 0.012 0.000 0.859 151 V CB 1.533 33.346 31.823 -0.018 0.000 0.988 151 V HN 0.670 nan 8.190 nan 0.000 0.431 152 I N 5.171 125.812 120.570 0.118 0.000 2.436 152 I HA 0.561 4.731 4.170 0.000 0.000 0.289 152 I C -0.346 175.866 176.117 0.159 0.000 1.010 152 I CA -0.705 60.688 61.300 0.156 0.000 1.098 152 I CB 2.076 40.223 38.000 0.245 0.000 1.266 152 I HN 0.311 nan 8.210 nan 0.000 0.434 153 V N 3.991 123.991 119.914 0.143 0.000 3.193 153 V HA 0.508 4.628 4.120 0.000 0.000 0.320 153 V C 0.531 176.714 176.094 0.149 0.000 1.112 153 V CA -0.443 61.937 62.300 0.133 0.000 1.026 153 V CB 1.714 33.600 31.823 0.105 0.000 1.128 153 V HN 0.916 nan 8.190 nan 0.000 0.452 154 S N 0.803 116.589 115.700 0.143 0.000 2.389 154 S HA 0.672 5.142 4.470 0.000 0.000 0.230 154 S C 0.320 174.987 174.600 0.111 0.000 1.197 154 S CA 0.112 58.392 58.200 0.134 0.000 1.092 154 S CB 0.532 63.819 63.200 0.145 0.000 1.050 154 S HN 1.243 nan 8.310 nan 0.000 0.466 155 G N -1.875 106.986 108.800 0.103 0.000 2.511 155 G HA2 0.606 4.566 3.960 0.000 0.000 0.318 155 G HA3 0.606 4.566 3.960 0.000 0.000 0.318 155 G C -0.314 174.650 174.900 0.107 0.000 1.210 155 G CA -0.965 44.189 45.100 0.090 0.000 0.969 155 G HN 0.622 nan 8.290 nan 0.000 0.484 156 R N -1.013 119.543 120.500 0.094 0.000 3.309 156 R HA -0.140 4.200 4.340 0.000 0.000 0.492 156 R C 0.450 176.801 176.300 0.085 0.000 0.869 156 R CA 0.072 56.240 56.100 0.112 0.000 1.193 156 R CB -1.989 28.430 30.300 0.199 0.000 1.939 156 R HN 0.610 nan 8.270 nan 0.000 0.473 157 I N 1.598 122.209 120.570 0.069 0.000 2.989 157 I HA -0.174 3.996 4.170 0.000 0.000 0.311 157 I C 1.697 177.784 176.117 -0.051 0.000 1.221 157 I CA 2.101 63.427 61.300 0.044 0.000 1.449 157 I CB 0.095 38.124 38.000 0.048 0.000 1.325 157 I HN 0.550 nan 8.210 nan 0.000 0.557 158 G N 4.595 113.339 108.800 -0.094 0.000 2.187 158 G HA2 -0.211 3.749 3.960 0.000 0.000 0.261 158 G HA3 -0.211 3.749 3.960 0.000 0.000 0.261 158 G C 1.031 175.679 174.900 -0.420 0.000 1.000 158 G CA 0.563 45.546 45.100 -0.195 0.000 0.718 158 G HN 1.754 nan 8.290 nan 0.000 0.519 159 G N -1.598 106.772 108.800 -0.716 0.000 2.162 159 G HA2 0.134 4.094 3.960 0.000 0.000 0.260 159 G HA3 0.134 4.094 3.960 0.000 0.000 0.260 159 G C 0.889 175.621 174.900 -0.279 0.000 0.976 159 G CA 1.197 45.768 45.100 -0.881 0.000 0.655 159 G HN 2.344 nan 8.290 nan 0.000 0.533 160 A N 0.051 122.771 122.820 -0.166 0.000 2.520 160 A HA 0.534 4.854 4.320 0.000 0.000 0.245 160 A C 1.202 178.772 177.584 -0.023 0.000 1.072 160 A CA 1.339 53.333 52.037 -0.072 0.000 0.761 160 A CB 0.203 19.175 19.000 -0.046 0.000 1.004 160 A HN 0.627 nan 8.150 nan 0.000 0.499 161 E N 1.031 121.224 120.200 -0.011 0.000 2.118 161 E HA -0.206 4.144 4.350 0.000 0.000 0.195 161 E C 0.789 177.398 176.600 0.015 0.000 0.992 161 E CA 1.235 57.642 56.400 0.011 0.000 0.804 161 E CB 0.050 29.755 29.700 0.008 0.000 0.741 161 E HN 0.751 nan 8.360 nan 0.000 0.458 162 Q N 0.790 120.594 119.800 0.008 0.000 2.300 162 Q HA 0.163 4.503 4.340 0.000 0.000 0.262 162 Q C -1.330 174.681 176.000 0.019 0.000 1.109 162 Q CA 0.042 55.851 55.803 0.011 0.000 0.905 162 Q CB 0.809 29.550 28.738 0.005 0.000 1.280 162 Q HN 0.230 nan 8.270 nan 0.000 0.426 163 A N 5.925 128.762 122.820 0.027 0.000 2.438 163 A HA 0.303 4.623 4.320 0.000 0.000 0.280 163 A C -0.025 177.580 177.584 0.035 0.000 1.160 163 A CA -0.160 51.901 52.037 0.039 0.000 0.821 163 A CB 0.096 19.122 19.000 0.044 0.000 1.101 163 A HN 0.880 nan 8.150 nan 0.000 0.515 164 R N 0.699 121.223 120.500 0.041 0.000 2.583 164 R HA 0.772 5.112 4.340 0.000 0.000 0.212 164 R C -0.396 175.938 176.300 0.057 0.000 1.350 164 R CA -0.326 55.798 56.100 0.041 0.000 0.985 164 R CB 0.579 30.902 30.300 0.039 0.000 2.068 164 R HN 0.585 nan 8.270 nan 0.000 0.516 165 T N 0.630 115.224 114.554 0.067 0.000 4.096 165 T HA 0.105 4.455 4.350 0.000 0.000 0.336 165 T C -1.803 172.972 174.700 0.125 0.000 0.820 165 T CA -0.536 61.618 62.100 0.091 0.000 0.986 165 T CB 0.861 69.775 68.868 0.077 0.000 1.077 165 T HN 0.387 nan 8.240 nan 0.000 0.466 166 E N 3.148 123.432 120.200 0.140 0.000 2.259 166 E HA 0.585 4.935 4.350 0.000 0.000 0.281 166 E C -1.369 175.371 176.600 0.233 0.000 1.027 166 E CA -0.346 56.153 56.400 0.164 0.000 0.838 166 E CB 0.702 30.472 29.700 0.116 0.000 1.066 166 E HN 0.622 nan 8.360 nan 0.000 0.401 167 W N 4.067 125.380 121.300 0.022 0.000 2.900 167 W HA 0.675 5.335 4.660 0.000 0.000 0.336 167 W C -1.781 174.742 176.519 0.007 0.000 1.064 167 W CA -0.468 56.883 57.345 0.011 0.000 1.237 167 W CB 1.188 30.645 29.460 -0.006 0.000 1.391 167 W HN 0.594 nan 8.180 nan 0.000 0.468 168 A N 4.248 126.684 122.820 -0.640 0.000 2.465 168 A HA 0.924 5.244 4.320 0.000 0.000 0.292 168 A C -1.544 175.613 177.584 -0.712 0.000 1.041 168 A CA -0.073 51.588 52.037 -0.626 0.000 0.718 168 A CB 0.878 19.739 19.000 -0.231 0.000 1.266 168 A HN 1.527 nan 8.150 nan 0.000 0.403 169 A N 1.423 123.809 122.820 -0.723 0.000 2.588 169 A HA 0.963 5.283 4.320 0.000 0.000 0.290 169 A C -0.835 176.598 177.584 -0.251 0.000 1.136 169 A CA -0.372 51.387 52.037 -0.463 0.000 0.681 169 A CB 1.711 20.387 19.000 -0.540 0.000 1.282 169 A HN 1.294 nan 8.150 nan 0.000 0.421 170 Q N -0.874 118.840 119.800 -0.143 0.000 2.633 170 Q HA 0.497 4.837 4.340 0.000 0.000 0.289 170 Q C 0.265 176.246 176.000 -0.031 0.000 0.940 170 Q CA 0.204 55.965 55.803 -0.070 0.000 0.785 170 Q CB 1.686 30.394 28.738 -0.050 0.000 1.467 170 Q HN 2.763 nan 8.270 nan 0.000 0.401 171 G N 1.604 110.398 108.800 -0.010 0.000 2.566 171 G HA2 -0.288 3.672 3.960 0.000 0.000 0.280 171 G HA3 -0.288 3.672 3.960 0.000 0.000 0.280 171 G C -0.873 174.011 174.900 -0.027 0.000 1.225 171 G CA 0.172 45.278 45.100 0.010 0.000 0.966 171 G HN 0.617 nan 8.290 nan 0.000 0.560 172 R N -1.002 119.469 120.500 -0.047 0.000 2.664 172 R HA 0.618 4.958 4.340 0.000 0.000 0.286 172 R C -1.017 175.081 176.300 -0.335 0.000 0.967 172 R CA -0.662 55.312 56.100 -0.210 0.000 0.933 172 R CB 2.338 32.451 30.300 -0.312 0.000 1.146 172 R HN 0.532 nan 8.270 nan 0.000 0.468 173 V N 3.124 122.844 119.914 -0.323 0.000 2.658 173 V HA 0.189 4.309 4.120 0.000 0.000 0.259 173 V C -2.448 173.511 176.094 -0.224 0.000 0.933 173 V CA -1.444 60.701 62.300 -0.258 0.000 0.871 173 V CB 1.321 33.105 31.823 -0.066 0.000 1.062 173 V HN 0.686 nan 8.190 nan 0.000 0.479 174 P HA 0.346 nan 4.420 nan 0.000 0.273 174 P C 0.554 177.862 177.300 0.013 0.000 1.319 174 P CA 0.039 63.053 63.100 -0.144 0.000 0.885 174 P CB 0.814 32.419 31.700 -0.158 0.000 1.015 175 L N 1.452 122.678 121.223 0.005 0.000 2.554 175 L HA 0.107 4.447 4.340 0.000 0.000 0.225 175 L C 1.549 178.578 176.870 0.264 0.000 1.104 175 L CA 0.600 55.508 54.840 0.112 0.000 0.866 175 L CB -0.576 41.496 42.059 0.021 0.000 1.047 175 L HN 0.517 nan 8.230 nan 0.000 0.468 176 H N -1.185 117.956 119.070 0.119 0.000 2.529 176 H HA 0.191 4.747 4.556 0.000 0.000 0.277 176 H C -0.006 175.451 175.328 0.214 0.000 1.004 176 H CA -0.363 55.783 56.048 0.162 0.000 1.167 176 H CB 0.462 30.268 29.762 0.074 0.000 1.445 176 H HN 0.136 nan 8.280 nan 0.000 0.554 177 T N 1.197 115.922 114.554 0.285 0.000 2.859 177 T HA 0.122 4.472 4.350 0.000 0.000 0.281 177 T C 0.968 175.740 174.700 0.119 0.000 1.005 177 T CA -0.649 61.555 62.100 0.174 0.000 1.025 177 T CB 2.160 71.103 68.868 0.124 0.000 0.977 177 T HN 0.068 nan 8.240 nan 0.000 0.458 178 L N 1.732 122.964 121.223 0.016 0.000 2.221 178 L HA 0.146 4.486 4.340 0.000 0.000 0.202 178 L C 1.943 178.804 176.870 -0.016 0.000 1.074 178 L CA 1.220 56.004 54.840 -0.093 0.000 0.795 178 L CB -0.810 41.138 42.059 -0.185 0.000 0.960 178 L HN 0.693 nan 8.230 nan 0.000 0.458 179 R N 0.494 121.010 120.500 0.028 0.000 4.980 179 R HA 0.301 4.641 4.340 0.000 0.000 0.190 179 R C 0.880 177.261 176.300 0.135 0.000 2.095 179 R CA 0.603 56.736 56.100 0.055 0.000 1.717 179 R CB -0.389 29.942 30.300 0.051 0.000 1.337 179 R HN 0.122 nan 8.270 nan 0.000 0.820 180 A N 1.377 124.290 122.820 0.156 0.000 2.026 180 A HA 0.011 4.331 4.320 0.000 0.000 0.201 180 A C 0.921 178.584 177.584 0.132 0.000 1.318 180 A CA 0.164 52.398 52.037 0.328 0.000 0.857 180 A CB 0.063 19.272 19.000 0.348 0.000 0.939 180 A HN 0.601 nan 8.150 nan 0.000 0.476 181 N N -0.154 118.578 118.700 0.054 0.000 2.714 181 N HA -0.159 4.581 4.740 0.000 0.000 0.252 181 N C -0.679 174.828 175.510 -0.006 0.000 1.014 181 N CA 0.655 53.697 53.050 -0.012 0.000 0.735 181 N CB -1.824 36.617 38.487 -0.078 0.000 0.924 181 N HN 0.530 nan 8.380 nan 0.000 0.540 182 I N -0.046 120.593 120.570 0.115 0.000 2.371 182 I HA 0.128 4.298 4.170 0.000 0.000 0.290 182 I C 0.745 176.944 176.117 0.136 0.000 1.028 182 I CA -0.696 60.709 61.300 0.175 0.000 1.345 182 I CB 0.764 38.956 38.000 0.321 0.000 1.407 182 I HN 0.158 nan 8.210 nan 0.000 0.501 183 D N 5.766 126.231 120.400 0.107 0.000 2.256 183 D HA 0.225 4.865 4.640 0.000 0.000 0.250 183 D C -1.335 175.034 176.300 0.115 0.000 1.093 183 D CA 0.222 54.277 54.000 0.092 0.000 0.882 183 D CB 0.782 41.610 40.800 0.046 0.000 1.185 183 D HN 0.364 nan 8.370 nan 0.000 0.437 184 Y N 1.745 122.020 120.300 -0.042 0.000 2.492 184 Y HA 0.603 5.153 4.550 0.000 0.000 0.346 184 Y C -0.470 175.410 175.900 -0.034 0.000 0.997 184 Y CA -0.372 57.655 58.100 -0.121 0.000 1.025 184 Y CB 1.963 40.322 38.460 -0.168 0.000 1.263 184 Y HN 0.468 nan 8.280 nan 0.000 0.454 185 G N 3.389 111.786 108.800 -0.672 0.000 2.646 185 G HA2 0.459 4.420 3.960 0.000 0.000 0.291 185 G HA3 0.459 4.420 3.960 0.000 0.000 0.291 185 G C -2.701 171.904 174.900 -0.491 0.000 1.445 185 G CA -0.799 44.059 45.100 -0.402 0.000 0.814 185 G HN 0.581 nan 8.290 nan 0.000 0.495 186 F N 1.413 121.150 119.950 -0.354 0.000 2.539 186 F HA 0.776 5.303 4.527 0.000 0.000 0.328 186 F C 0.070 175.793 175.800 -0.128 0.000 1.148 186 F CA -0.777 57.065 58.000 -0.264 0.000 0.940 186 F CB 1.525 40.416 39.000 -0.182 0.000 1.194 186 F HN 0.785 nan 8.300 nan 0.000 0.438 187 A N 5.799 128.105 122.820 -0.857 0.000 2.281 187 A HA 0.734 5.054 4.320 0.000 0.000 0.329 187 A C -0.703 176.219 177.584 -1.102 0.000 1.122 187 A CA -0.592 51.002 52.037 -0.739 0.000 0.850 187 A CB 0.929 19.711 19.000 -0.364 0.000 1.207 187 A HN 0.805 nan 8.150 nan 0.000 0.495 188 L N 0.266 121.129 121.223 -0.600 0.000 2.675 188 L HA 0.828 5.168 4.340 0.000 0.000 0.190 188 L C 0.875 177.625 176.870 -0.200 0.000 1.372 188 L CA 1.192 55.803 54.840 -0.382 0.000 2.736 188 L CB -0.941 41.002 42.059 -0.193 0.000 2.582 188 L HN 1.537 nan 8.230 nan 0.000 1.043 189 A N -0.223 122.518 122.820 -0.132 0.000 2.405 189 A HA 0.171 4.491 4.320 0.000 0.000 0.665 189 A C -0.404 177.128 177.584 -0.086 0.000 0.185 189 A CA -0.501 51.483 52.037 -0.088 0.000 0.131 189 A CB -0.407 18.557 19.000 -0.060 0.000 3.838 189 A HN 0.519 nan 8.150 nan 0.000 0.535 190 R N 1.113 121.553 120.500 -0.100 0.000 2.583 190 R HA 0.280 4.620 4.340 0.000 0.000 0.329 190 R C 0.462 176.663 176.300 -0.164 0.000 1.166 190 R CA 0.282 56.315 56.100 -0.110 0.000 1.264 190 R CB 0.968 31.219 30.300 -0.081 0.000 1.324 190 R HN 1.166 nan 8.270 nan 0.000 0.684 191 T N -2.559 111.827 114.554 -0.279 0.000 2.663 191 T HA -0.018 4.332 4.350 0.000 0.000 0.325 191 T C 1.517 175.957 174.700 -0.433 0.000 1.059 191 T CA 0.149 61.974 62.100 -0.458 0.000 1.039 191 T CB 0.828 69.090 68.868 -1.010 0.000 0.996 191 T HN 0.067 nan 8.240 nan 0.000 0.539 192 T N 0.477 114.811 114.554 -0.366 0.000 2.821 192 T HA -0.075 4.275 4.350 0.000 0.000 0.267 192 T C 1.459 176.102 174.700 -0.094 0.000 1.046 192 T CA 1.820 63.835 62.100 -0.141 0.000 1.139 192 T CB -0.671 68.201 68.868 0.006 0.000 0.871 192 T HN 0.859 nan 8.240 nan 0.000 0.454 193 Y N 1.074 121.385 120.300 0.019 0.000 2.578 193 Y HA 0.522 5.072 4.550 0.000 0.000 0.297 193 Y C 1.259 177.172 175.900 0.021 0.000 1.176 193 Y CA -0.367 57.745 58.100 0.020 0.000 1.315 193 Y CB -0.463 38.009 38.460 0.021 0.000 1.031 193 Y HN 0.297 nan 8.280 nan 0.000 0.524 194 G N -0.460 108.294 108.800 -0.077 0.000 2.366 194 G HA2 0.236 4.196 3.960 0.000 0.000 0.190 194 G HA3 0.236 4.196 3.960 0.000 0.000 0.190 194 G C -1.897 172.959 174.900 -0.074 0.000 1.299 194 G CA -0.404 44.685 45.100 -0.019 0.000 1.056 194 G HN 0.066 nan 8.290 nan 0.000 0.468 195 V N 1.813 121.722 119.914 -0.009 0.000 2.524 195 V HA 0.570 4.690 4.120 0.000 0.000 0.297 195 V C 0.120 176.241 176.094 0.046 0.000 1.035 195 V CA -0.746 61.551 62.300 -0.006 0.000 0.867 195 V CB 1.336 33.166 31.823 0.012 0.000 1.004 195 V HN 0.701 nan 8.190 nan 0.000 0.426 196 L N 2.966 124.214 121.223 0.041 0.000 2.744 196 L HA 0.873 5.213 4.340 0.000 0.000 0.218 196 L C 0.801 177.741 176.870 0.116 0.000 1.190 196 L CA 0.107 54.999 54.840 0.087 0.000 0.869 196 L CB 1.273 43.383 42.059 0.085 0.000 1.652 196 L HN 0.790 nan 8.230 nan 0.000 0.519 197 G N -0.849 108.037 108.800 0.145 0.000 2.755 197 G HA2 0.553 4.513 3.960 0.000 0.000 0.297 197 G HA3 0.553 4.513 3.960 0.000 0.000 0.297 197 G C -2.015 173.018 174.900 0.221 0.000 1.441 197 G CA -0.243 45.020 45.100 0.273 0.000 0.964 197 G HN 0.246 nan 8.290 nan 0.000 0.540 198 V N 1.104 121.106 119.914 0.146 0.000 2.569 198 V HA 0.539 4.659 4.120 0.000 0.000 0.301 198 V C -0.450 175.760 176.094 0.193 0.000 1.044 198 V CA -1.055 61.291 62.300 0.077 0.000 0.874 198 V CB 1.877 33.640 31.823 -0.100 0.000 1.002 198 V HN 0.697 nan 8.190 nan 0.000 0.424 199 K N 3.311 123.846 120.400 0.226 0.000 2.425 199 K HA 0.788 5.108 4.320 0.000 0.000 0.259 199 K C -0.274 176.405 176.600 0.130 0.000 0.978 199 K CA -0.312 56.087 56.287 0.186 0.000 0.883 199 K CB 2.234 35.001 32.500 0.445 0.000 1.110 199 K HN 0.850 nan 8.250 nan 0.000 0.436 200 A N 3.125 125.864 122.820 -0.135 0.000 2.306 200 A HA 0.549 4.869 4.320 0.000 0.000 0.314 200 A C -1.269 176.243 177.584 -0.119 0.000 1.164 200 A CA -0.385 51.624 52.037 -0.047 0.000 0.822 200 A CB 0.221 19.160 19.000 -0.102 0.000 1.130 200 A HN 0.662 nan 8.150 nan 0.000 0.496 201 Y N 2.563 122.905 120.300 0.071 0.000 2.402 201 Y HA 0.342 4.892 4.550 0.000 0.000 0.325 201 Y C -0.228 175.736 175.900 0.107 0.000 1.009 201 Y CA -0.725 57.457 58.100 0.138 0.000 1.278 201 Y CB 1.462 40.005 38.460 0.139 0.000 1.105 201 Y HN 0.470 nan 8.280 nan 0.000 0.476 202 I N 4.647 125.338 120.570 0.201 0.000 2.377 202 I HA 0.085 4.255 4.170 0.000 0.000 0.282 202 I C -0.165 176.060 176.117 0.180 0.000 1.091 202 I CA -0.616 60.775 61.300 0.151 0.000 1.207 202 I CB -0.222 37.819 38.000 0.067 0.000 1.429 202 I HN 0.446 nan 8.210 nan 0.000 0.491 203 F N 6.169 126.176 119.950 0.095 0.000 2.557 203 F HA 0.133 4.660 4.527 0.000 0.000 0.384 203 F C 0.186 176.016 175.800 0.050 0.000 1.057 203 F CA 0.563 58.609 58.000 0.077 0.000 1.169 203 F CB 0.612 39.652 39.000 0.067 0.000 1.070 203 F HN 0.340 nan 8.300 nan 0.000 0.554 204 L N 4.074 124.943 121.223 -0.590 0.000 2.675 204 L HA 0.483 4.823 4.340 0.000 0.000 0.190 204 L C 1.090 177.501 176.870 -0.765 0.000 1.372 204 L CA -0.169 54.361 54.840 -0.517 0.000 2.736 204 L CB -0.528 41.390 42.059 -0.234 0.000 2.582 204 L HN 0.632 nan 8.230 nan 0.000 1.043 205 G N 0.456 108.985 108.800 -0.451 0.000 2.339 205 G HA2 0.250 4.210 3.960 0.000 0.000 0.287 205 G HA3 0.250 4.210 3.960 0.000 0.000 0.287 205 G C -0.607 174.132 174.900 -0.268 0.000 1.163 205 G CA -0.207 44.705 45.100 -0.313 0.000 0.872 205 G HN 0.292 nan 8.290 nan 0.000 0.464 206 E N 0.997 121.114 120.200 -0.138 0.000 2.397 206 E HA 0.260 4.610 4.350 0.000 0.000 0.254 206 E C 0.786 177.403 176.600 0.028 0.000 1.231 206 E CA -0.367 56.077 56.400 0.073 0.000 0.954 206 E CB 0.697 30.509 29.700 0.186 0.000 1.024 206 E HN 0.454 nan 8.360 nan 0.000 0.481 207 V N -1.126 118.818 119.914 0.051 0.000 4.935 207 V HA -0.308 3.812 4.120 0.000 0.000 0.273 207 V C 0.269 176.366 176.094 0.006 0.000 0.517 207 V CA 1.509 63.825 62.300 0.026 0.000 0.745 207 V CB -3.191 28.644 31.823 0.021 0.000 0.647 207 V HN 0.640 nan 8.190 nan 0.000 1.220 208 I N 0.000 120.571 120.570 0.002 0.000 2.984 208 I HA 0.000 4.170 4.170 0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494