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 2hgp_1_F 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 0.000 174.870 174.900 -0.051 0.000 0.946 2 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 3 N N -0.014 118.651 118.700 -0.059 0.000 2.505 3 N HA 0.136 4.876 4.740 0.000 0.000 0.240 3 N C -0.354 175.109 175.510 -0.079 0.000 1.677 3 N CA -0.203 52.808 53.050 -0.066 0.000 1.492 3 N CB -0.109 38.340 38.487 -0.063 0.000 0.839 3 N HN 0.165 nan 8.380 nan 0.000 1.028 4 K N 1.451 121.797 120.400 -0.089 0.000 5.705 4 K HA -0.157 4.163 4.320 0.000 0.000 0.638 4 K C -0.247 176.269 176.600 -0.141 0.000 1.874 4 K CA 0.611 56.830 56.287 -0.112 0.000 1.442 4 K CB -1.022 31.430 32.500 -0.079 0.000 1.832 4 K HN 0.503 nan 8.250 nan 0.000 0.290 5 I N 0.054 120.480 120.570 -0.239 0.000 3.003 5 I HA -0.051 4.119 4.170 0.000 0.000 0.294 5 I C 1.034 177.042 176.117 -0.183 0.000 1.237 5 I CA -0.034 61.104 61.300 -0.270 0.000 1.417 5 I CB -0.043 37.675 38.000 -0.469 0.000 1.340 5 I HN 0.448 nan 8.210 nan 0.000 0.594 6 H N 7.362 126.303 119.070 -0.216 0.000 3.226 6 H HA 0.118 4.674 4.556 0.000 0.000 0.260 6 H C -1.773 173.509 175.328 -0.076 0.000 0.967 6 H CA -1.698 54.255 56.048 -0.158 0.000 1.435 6 H CB 0.265 29.953 29.762 -0.124 0.000 1.533 6 H HN 0.413 nan 8.280 nan 0.000 0.525 7 P HA -0.230 nan 4.420 nan 0.000 0.223 7 P C 1.127 178.271 177.300 -0.261 0.000 1.138 7 P CA 1.270 64.281 63.100 -0.148 0.000 0.787 7 P CB 0.270 31.804 31.700 -0.277 0.000 0.752 8 I N -1.469 118.595 120.570 -0.844 0.000 2.947 8 I HA 0.060 4.230 4.170 0.000 0.000 0.263 8 I C 2.465 178.391 176.117 -0.318 0.000 1.130 8 I CA 0.893 61.878 61.300 -0.525 0.000 1.448 8 I CB -0.562 37.166 38.000 -0.454 0.000 1.222 8 I HN -0.089 nan 8.210 nan 0.000 0.453 9 G N 0.823 109.447 108.800 -0.293 0.000 2.503 9 G HA2 -0.330 3.630 3.960 0.000 0.000 0.221 9 G HA3 -0.330 3.630 3.960 0.000 0.000 0.221 9 G C 1.504 176.367 174.900 -0.062 0.000 1.131 9 G CA 0.653 45.703 45.100 -0.084 0.000 0.756 9 G HN 0.264 nan 8.290 nan 0.000 0.572 10 F N 1.245 121.094 119.950 -0.168 0.000 2.250 10 F HA -0.010 4.517 4.527 0.000 0.000 0.301 10 F C 2.670 178.411 175.800 -0.099 0.000 1.077 10 F CA 0.960 58.887 58.000 -0.121 0.000 1.348 10 F CB 0.131 39.055 39.000 -0.127 0.000 1.040 10 F HN 0.023 nan 8.300 nan 0.000 0.509 11 R N -0.793 119.751 120.500 0.074 0.000 2.064 11 R HA 0.050 4.390 4.340 0.000 0.000 0.221 11 R C 1.736 178.024 176.300 -0.020 0.000 1.136 11 R CA 0.269 56.369 56.100 0.001 0.000 0.980 11 R CB -1.444 28.825 30.300 -0.051 0.000 0.876 11 R HN 0.192 nan 8.270 nan 0.000 0.437 12 L N 0.367 121.528 121.223 -0.103 0.000 4.474 12 L HA -0.275 4.065 4.340 0.000 0.000 0.053 12 L C 0.970 177.883 176.870 0.071 0.000 2.806 12 L CA 2.413 57.164 54.840 -0.148 0.000 1.800 12 L CB -1.502 40.513 42.059 -0.073 0.000 2.643 12 L HN 0.494 nan 8.230 nan 0.000 0.744 13 G N -0.468 108.440 108.800 0.180 0.000 3.003 13 G HA2 0.390 4.350 3.960 0.000 0.000 0.266 13 G HA3 0.390 4.350 3.960 0.000 0.000 0.266 13 G C 0.392 175.355 174.900 0.105 0.000 0.755 13 G CA 0.397 45.612 45.100 0.192 0.000 2.061 13 G HN 0.397 nan 8.290 nan 0.000 0.599 14 I N -0.770 119.848 120.570 0.081 0.000 1.654 14 I HA 0.188 4.358 4.170 0.000 0.000 0.336 14 I C 0.264 176.398 176.117 0.028 0.000 0.435 14 I CA 0.098 61.426 61.300 0.047 0.000 3.263 14 I CB 0.496 38.518 38.000 0.037 0.000 1.570 14 I HN 0.126 nan 8.210 nan 0.000 0.543 15 T N 2.505 117.061 114.554 0.003 0.000 2.772 15 T HA 0.607 4.957 4.350 0.000 0.000 0.288 15 T C -0.332 174.356 174.700 -0.019 0.000 0.994 15 T CA -0.197 61.891 62.100 -0.019 0.000 0.951 15 T CB 0.350 69.183 68.868 -0.059 0.000 0.933 15 T HN 0.562 nan 8.240 nan 0.000 0.447 16 R N 3.488 123.987 120.500 -0.002 0.000 1.000 16 R HA -0.095 4.245 4.340 0.000 0.000 0.430 16 R C -2.292 174.010 176.300 0.003 0.000 1.348 16 R CA 0.138 56.236 56.100 -0.004 0.000 0.950 16 R CB -1.384 28.896 30.300 -0.032 0.000 3.022 16 R HN 0.744 nan 8.270 nan 0.000 0.515 17 D N 3.427 123.860 120.400 0.056 0.000 2.609 17 D HA 0.334 4.974 4.640 0.000 0.000 0.239 17 D C -0.631 175.794 176.300 0.208 0.000 1.229 17 D CA 0.029 54.100 54.000 0.118 0.000 0.808 17 D CB 0.434 41.501 40.800 0.446 0.000 1.448 17 D HN 0.422 nan 8.370 nan 0.000 0.433 18 W N 1.864 123.166 121.300 0.004 0.000 3.176 18 W HA -0.187 4.473 4.660 0.000 0.000 0.374 18 W C 0.620 177.155 176.519 0.026 0.000 0.692 18 W CA 0.489 57.831 57.345 -0.006 0.000 0.572 18 W CB -0.509 28.917 29.460 -0.057 0.000 2.267 18 W HN 0.621 nan 8.180 nan 0.000 0.585 19 E N 1.864 122.162 120.200 0.162 0.000 2.028 19 E HA -0.127 4.223 4.350 0.000 0.000 0.191 19 E C 1.427 178.152 176.600 0.209 0.000 0.988 19 E CA 1.058 57.556 56.400 0.163 0.000 0.799 19 E CB -0.354 29.416 29.700 0.117 0.000 0.755 19 E HN 0.147 nan 8.360 nan 0.000 0.447 20 S N 1.060 116.897 115.700 0.229 0.000 2.494 20 S HA 0.152 4.622 4.470 0.000 0.000 0.312 20 S C -0.463 174.302 174.600 0.274 0.000 1.121 20 S CA -0.352 58.053 58.200 0.343 0.000 1.068 20 S CB -0.281 63.180 63.200 0.434 0.000 1.141 20 S HN 0.038 nan 8.310 nan 0.000 0.527 21 R N 5.644 126.340 120.500 0.328 0.000 2.205 21 R HA 0.450 4.790 4.340 0.000 0.000 0.342 21 R C -0.396 176.097 176.300 0.322 0.000 1.058 21 R CA -0.393 55.827 56.100 0.199 0.000 0.904 21 R CB 0.520 30.916 30.300 0.159 0.000 1.089 21 R HN 0.664 nan 8.270 nan 0.000 0.471 22 W N 2.583 123.861 121.300 -0.037 0.000 2.929 22 W HA 0.269 4.929 4.660 0.000 0.000 0.363 22 W C -1.988 174.487 176.519 -0.074 0.000 1.168 22 W CA -1.088 56.231 57.345 -0.044 0.000 1.163 22 W CB 0.455 29.897 29.460 -0.030 0.000 1.455 22 W HN 0.399 nan 8.180 nan 0.000 0.568 23 Y N -0.001 120.340 120.300 0.068 0.000 2.773 23 Y HA 0.711 5.261 4.550 0.000 0.000 0.323 23 Y C 0.181 176.090 175.900 0.015 0.000 1.183 23 Y CA -0.058 57.960 58.100 -0.137 0.000 1.144 23 Y CB 2.048 40.445 38.460 -0.106 0.000 1.340 23 Y HN 0.759 nan 8.280 nan 0.000 0.531 24 A N 0.527 123.251 122.820 -0.161 0.000 2.757 24 A HA 0.607 4.927 4.320 0.000 0.000 0.124 24 A C 0.132 177.484 177.584 -0.387 0.000 1.463 24 A CA 0.550 52.491 52.037 -0.159 0.000 2.270 24 A CB -0.123 18.976 19.000 0.164 0.000 2.291 24 A HN 1.728 nan 8.150 nan 0.000 0.989 25 G N -0.372 108.410 108.800 -0.030 0.000 2.247 25 G HA2 0.355 4.315 3.960 0.000 0.000 0.229 25 G HA3 0.355 4.315 3.960 0.000 0.000 0.229 25 G C -1.258 173.727 174.900 0.142 0.000 1.345 25 G CA -0.037 45.072 45.100 0.016 0.000 1.100 25 G HN 0.819 nan 8.290 nan 0.000 0.473 26 K N 0.932 121.377 120.400 0.075 0.000 2.156 26 K HA 0.317 4.637 4.320 0.000 0.000 0.242 26 K C 0.584 177.228 176.600 0.074 0.000 1.033 26 K CA -0.090 56.241 56.287 0.073 0.000 0.878 26 K CB -0.128 32.397 32.500 0.042 0.000 1.057 26 K HN 0.758 nan 8.250 nan 0.000 0.505 27 K N 1.103 121.538 120.400 0.059 0.000 3.882 27 K HA -0.292 4.028 4.320 0.000 0.000 0.273 27 K C 0.207 176.852 176.600 0.074 0.000 0.791 27 K CA 1.261 57.580 56.287 0.053 0.000 0.620 27 K CB -0.943 31.574 32.500 0.029 0.000 1.788 27 K HN 0.753 nan 8.250 nan 0.000 0.431 28 Q N -3.639 116.237 119.800 0.127 0.000 1.617 28 Q HA -0.126 4.214 4.340 0.000 0.000 0.139 28 Q C 1.244 177.428 176.000 0.307 0.000 0.662 28 Q CA 0.293 56.199 55.803 0.172 0.000 0.642 28 Q CB -1.002 27.811 28.738 0.124 0.000 1.060 28 Q HN 0.354 nan 8.270 nan 0.000 0.337 29 Y N 3.888 124.293 120.300 0.175 0.000 2.114 29 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 29 Y C 2.066 178.136 175.900 0.284 0.000 1.165 29 Y CA 2.174 60.436 58.100 0.269 0.000 1.148 29 Y CB -0.013 38.557 38.460 0.185 0.000 0.972 29 Y HN 0.293 nan 8.280 nan 0.000 0.504 30 R N 0.648 121.289 120.500 0.236 0.000 2.205 30 R HA -0.331 4.009 4.340 0.000 0.000 0.221 30 R C 1.915 178.371 176.300 0.260 0.000 1.101 30 R CA 2.369 58.531 56.100 0.104 0.000 0.869 30 R CB -1.986 28.347 30.300 0.054 0.000 0.815 30 R HN 0.492 nan 8.270 nan 0.000 0.434 31 H N 1.058 120.215 119.070 0.146 0.000 2.400 31 H HA -0.055 4.501 4.556 0.000 0.000 0.295 31 H C 2.216 177.649 175.328 0.176 0.000 1.118 31 H CA 2.315 58.440 56.048 0.129 0.000 1.256 31 H CB -0.256 29.558 29.762 0.086 0.000 1.365 31 H HN 0.219 nan 8.280 nan 0.000 0.502 32 L N -0.459 120.962 121.223 0.329 0.000 1.963 32 L HA -0.287 4.053 4.340 0.000 0.000 0.220 32 L C 2.601 179.633 176.870 0.270 0.000 1.076 32 L CA 1.824 56.809 54.840 0.241 0.000 0.772 32 L CB -0.678 41.663 42.059 0.469 0.000 0.892 32 L HN 0.361 nan 8.230 nan 0.000 0.435 33 L N -0.492 121.195 121.223 0.773 0.000 2.083 33 L HA -0.255 4.085 4.340 0.000 0.000 0.209 33 L C 2.582 179.612 176.870 0.267 0.000 1.083 33 L CA 0.893 56.158 54.840 0.709 0.000 0.752 33 L CB -0.182 42.274 42.059 0.661 0.000 0.899 33 L HN 0.332 nan 8.230 nan 0.000 0.433 34 L N 0.213 121.507 121.223 0.118 0.000 1.976 34 L HA -0.338 4.002 4.340 0.000 0.000 0.223 34 L C 2.462 179.280 176.870 -0.086 0.000 1.081 34 L CA 2.346 57.158 54.840 -0.047 0.000 0.784 34 L CB -0.458 41.450 42.059 -0.252 0.000 0.896 34 L HN 0.342 nan 8.230 nan 0.000 0.438 35 E N -0.517 119.581 120.200 -0.170 0.000 2.130 35 E HA -0.310 4.040 4.350 0.000 0.000 0.196 35 E C 1.841 178.415 176.600 -0.044 0.000 0.998 35 E CA 1.277 57.602 56.400 -0.125 0.000 0.806 35 E CB -0.617 29.002 29.700 -0.135 0.000 0.738 35 E HN 0.676 nan 8.360 nan 0.000 0.459 36 D N 1.212 121.619 120.400 0.011 0.000 2.116 36 D HA -0.218 4.422 4.640 0.000 0.000 0.193 36 D C 1.984 178.330 176.300 0.076 0.000 0.998 36 D CA 1.418 55.464 54.000 0.076 0.000 0.836 36 D CB -0.004 40.958 40.800 0.270 0.000 0.951 36 D HN 0.043 nan 8.370 nan 0.000 0.449 37 Q N -0.094 119.752 119.800 0.077 0.000 2.123 37 Q HA -0.041 4.299 4.340 0.000 0.000 0.199 37 Q C 2.338 178.355 176.000 0.028 0.000 0.966 37 Q CA 0.777 56.614 55.803 0.057 0.000 0.845 37 Q CB -0.348 28.424 28.738 0.056 0.000 0.907 37 Q HN 0.436 nan 8.270 nan 0.000 0.439 38 R N 0.670 121.174 120.500 0.007 0.000 2.119 38 R HA -0.136 4.204 4.340 0.000 0.000 0.246 38 R C 2.328 178.630 176.300 0.003 0.000 1.146 38 R CA 1.027 57.126 56.100 -0.002 0.000 0.962 38 R CB -1.331 28.957 30.300 -0.020 0.000 0.863 38 R HN 0.329 nan 8.270 nan 0.000 0.442 39 I N 1.136 121.707 120.570 0.002 0.000 2.071 39 I HA -0.303 3.867 4.170 0.000 0.000 0.214 39 I C 2.747 178.871 176.117 0.012 0.000 1.020 39 I CA 1.265 62.566 61.300 0.002 0.000 1.334 39 I CB -0.503 37.498 38.000 0.002 0.000 1.073 39 I HN 0.105 nan 8.210 nan 0.000 0.388 40 R N 0.676 121.191 120.500 0.024 0.000 2.178 40 R HA -0.239 4.101 4.340 0.000 0.000 0.257 40 R C 2.151 178.465 176.300 0.024 0.000 1.163 40 R CA 1.818 57.933 56.100 0.025 0.000 0.981 40 R CB -1.005 29.320 30.300 0.042 0.000 0.878 40 R HN 0.698 nan 8.270 nan 0.000 0.454 41 G N 0.926 109.742 108.800 0.027 0.000 2.505 41 G HA2 -0.222 3.738 3.960 0.000 0.000 0.214 41 G HA3 -0.222 3.738 3.960 0.000 0.000 0.214 41 G C 1.420 176.334 174.900 0.023 0.000 1.237 41 G CA 0.468 45.585 45.100 0.028 0.000 0.802 41 G HN 0.180 nan 8.290 nan 0.000 0.549 42 L N 0.435 121.666 121.223 0.014 0.000 2.187 42 L HA -0.032 4.308 4.340 0.000 0.000 0.213 42 L C 2.635 179.510 176.870 0.008 0.000 1.100 42 L CA 0.181 55.026 54.840 0.009 0.000 0.765 42 L CB -0.494 41.566 42.059 0.002 0.000 0.904 42 L HN 0.255 nan 8.230 nan 0.000 0.437 43 L N 0.285 121.513 121.223 0.009 0.000 1.899 43 L HA -0.267 4.073 4.340 0.000 0.000 0.223 43 L C 2.514 179.395 176.870 0.020 0.000 1.088 43 L CA 1.690 56.535 54.840 0.007 0.000 0.788 43 L CB -0.275 41.785 42.059 0.002 0.000 0.889 43 L HN 0.202 nan 8.230 nan 0.000 0.431 44 E N -0.187 120.030 120.200 0.029 0.000 2.187 44 E HA -0.334 4.016 4.350 0.000 0.000 0.199 44 E C 2.053 178.711 176.600 0.096 0.000 1.004 44 E CA 1.727 58.161 56.400 0.056 0.000 0.813 44 E CB -0.215 29.512 29.700 0.044 0.000 0.736 44 E HN 0.407 nan 8.360 nan 0.000 0.468 45 K N 0.810 121.249 120.400 0.064 0.000 1.977 45 K HA -0.250 4.071 4.320 0.000 0.000 0.218 45 K C 2.270 178.871 176.600 0.001 0.000 1.051 45 K CA 1.597 57.912 56.287 0.048 0.000 0.953 45 K CB -0.005 32.510 32.500 0.024 0.000 0.727 45 K HN -0.055 nan 8.250 nan 0.000 0.445 46 E N 0.036 120.231 120.200 -0.009 0.000 2.077 46 E HA -0.108 4.242 4.350 0.000 0.000 0.193 46 E C 0.116 176.697 176.600 -0.031 0.000 0.989 46 E CA 0.837 57.218 56.400 -0.033 0.000 0.800 46 E CB 0.176 29.863 29.700 -0.021 0.000 0.746 46 E HN 0.169 nan 8.360 nan 0.000 0.452 47 L N 1.668 122.895 121.223 0.008 0.000 2.502 47 L HA 0.139 4.479 4.340 0.000 0.000 0.247 47 L C 0.396 177.327 176.870 0.102 0.000 1.180 47 L CA -0.053 54.805 54.840 0.030 0.000 0.956 47 L CB -0.101 41.968 42.059 0.016 0.000 1.282 47 L HN 0.202 nan 8.230 nan 0.000 0.470 48 Y N -0.618 119.668 120.300 -0.024 0.000 2.430 48 Y HA 0.042 4.592 4.550 0.000 0.000 0.248 48 Y C 1.945 177.830 175.900 -0.025 0.000 1.108 48 Y CA 0.452 58.533 58.100 -0.031 0.000 1.264 48 Y CB 0.869 39.309 38.460 -0.033 0.000 1.172 48 Y HN 0.368 nan 8.280 nan 0.000 0.520 49 S N 2.249 118.027 115.700 0.129 0.000 2.460 49 S HA -0.334 4.136 4.470 0.000 0.000 0.241 49 S C 1.883 176.540 174.600 0.095 0.000 1.051 49 S CA 2.259 60.480 58.200 0.035 0.000 1.223 49 S CB -0.919 62.270 63.200 -0.018 0.000 1.160 49 S HN 0.643 nan 8.310 nan 0.000 0.424 50 A N 0.330 123.189 122.820 0.065 0.000 2.223 50 A HA 0.457 4.777 4.320 0.000 0.000 0.222 50 A C 1.203 178.824 177.584 0.061 0.000 1.317 50 A CA 0.753 52.821 52.037 0.052 0.000 0.985 50 A CB -1.745 17.274 19.000 0.032 0.000 0.858 50 A HN 1.636 nan 8.150 nan 0.000 0.496 51 G N 0.527 109.390 108.800 0.105 0.000 2.325 51 G HA2 -0.244 3.716 3.960 0.000 0.000 0.274 51 G HA3 -0.244 3.716 3.960 0.000 0.000 0.274 51 G C 0.430 175.343 174.900 0.021 0.000 0.921 51 G CA 0.421 45.555 45.100 0.058 0.000 1.340 51 G HN 1.335 nan 8.290 nan 0.000 0.447 52 L N -0.440 120.801 121.223 0.031 0.000 2.164 52 L HA 0.424 4.764 4.340 0.000 0.000 0.173 52 L C 1.861 178.724 176.870 -0.011 0.000 0.835 52 L CA 1.346 56.193 54.840 0.011 0.000 1.866 52 L CB -0.440 41.624 42.059 0.009 0.000 1.765 52 L HN 1.479 nan 8.230 nan 0.000 0.580 53 A N -1.306 121.502 122.820 -0.021 0.000 2.399 53 A HA 0.239 4.559 4.320 0.000 0.000 0.213 53 A C 0.536 178.112 177.584 -0.015 0.000 2.833 53 A CA 0.318 52.338 52.037 -0.029 0.000 1.515 53 A CB -0.110 18.889 19.000 -0.001 0.000 0.489 53 A HN 0.820 nan 8.150 nan 0.000 0.514 54 R N -0.775 119.722 120.500 -0.006 0.000 2.825 54 R HA 0.534 4.874 4.340 0.000 0.000 0.274 54 R C -2.492 173.745 176.300 -0.105 0.000 1.026 54 R CA -0.034 56.068 56.100 0.003 0.000 0.867 54 R CB 1.098 31.471 30.300 0.123 0.000 1.268 54 R HN 0.377 nan 8.270 nan 0.000 0.491 55 V N 2.462 122.331 119.914 -0.075 0.000 2.569 55 V HA 0.345 4.465 4.120 0.000 0.000 0.301 55 V C -1.492 174.585 176.094 -0.027 0.000 1.044 55 V CA -0.738 61.485 62.300 -0.128 0.000 0.874 55 V CB 1.956 33.743 31.823 -0.059 0.000 1.002 55 V HN 0.749 nan 8.190 nan 0.000 0.424 56 D N 4.880 125.257 120.400 -0.039 0.000 2.460 56 D HA 0.523 5.163 4.640 0.000 0.000 0.232 56 D C -0.337 176.019 176.300 0.095 0.000 1.079 56 D CA -0.049 54.012 54.000 0.103 0.000 0.864 56 D CB 1.352 42.277 40.800 0.207 0.000 1.048 56 D HN 0.408 nan 8.370 nan 0.000 0.523 57 I N 2.272 122.924 120.570 0.137 0.000 2.291 57 I HA 0.180 4.350 4.170 0.000 0.000 0.290 57 I C 0.534 176.767 176.117 0.193 0.000 1.050 57 I CA -0.388 60.979 61.300 0.112 0.000 1.245 57 I CB 0.695 38.753 38.000 0.096 0.000 1.405 57 I HN 0.123 nan 8.210 nan 0.000 0.478 58 E N 5.595 125.874 120.200 0.131 0.000 2.214 58 E HA 0.535 4.885 4.350 0.000 0.000 0.274 58 E C -0.560 176.079 176.600 0.064 0.000 0.977 58 E CA -1.020 55.487 56.400 0.177 0.000 0.827 58 E CB 2.070 31.855 29.700 0.141 0.000 1.130 58 E HN 0.252 nan 8.360 nan 0.000 0.394 59 R N 1.012 121.596 120.500 0.140 0.000 2.521 59 R HA 0.335 4.675 4.340 0.000 0.000 0.295 59 R C -0.670 175.703 176.300 0.121 0.000 1.183 59 R CA -0.022 56.102 56.100 0.041 0.000 0.957 59 R CB 0.969 31.182 30.300 -0.145 0.000 1.171 59 R HN 0.548 nan 8.270 nan 0.000 0.494 60 A N 1.426 124.285 122.820 0.064 0.000 2.390 60 A HA 0.740 5.060 4.320 0.000 0.000 0.232 60 A C 0.121 177.725 177.584 0.033 0.000 1.233 60 A CA 0.686 52.760 52.037 0.061 0.000 0.907 60 A CB 0.356 19.384 19.000 0.046 0.000 0.967 60 A HN 0.705 nan 8.150 nan 0.000 0.512 61 A N -0.925 121.901 122.820 0.011 0.000 2.490 61 A HA 0.450 4.770 4.320 0.000 0.000 0.292 61 A C -1.539 176.022 177.584 -0.038 0.000 1.047 61 A CA -0.312 51.720 52.037 -0.009 0.000 0.632 61 A CB -0.110 18.887 19.000 -0.006 0.000 1.323 61 A HN 0.020 nan 8.150 nan 0.000 0.448 62 D N 1.119 121.496 120.400 -0.039 0.000 2.422 62 D HA 0.104 4.744 4.640 0.000 0.000 0.263 62 D C 0.102 176.368 176.300 -0.055 0.000 1.334 62 D CA 0.975 54.943 54.000 -0.054 0.000 1.105 62 D CB -0.279 40.498 40.800 -0.038 0.000 1.107 62 D HN 0.461 nan 8.370 nan 0.000 0.522 63 N N 1.378 120.032 118.700 -0.077 0.000 2.450 63 N HA -0.054 4.686 4.740 0.000 0.000 0.317 63 N C -0.318 175.139 175.510 -0.088 0.000 0.651 63 N CA 0.017 53.028 53.050 -0.065 0.000 1.030 63 N CB 1.184 39.645 38.487 -0.044 0.000 2.010 63 N HN 0.160 nan 8.380 nan 0.000 1.425 64 V N 1.949 121.795 119.914 -0.114 0.000 5.419 64 V HA -0.169 3.951 4.120 0.000 0.000 0.376 64 V C 1.392 177.440 176.094 -0.077 0.000 0.525 64 V CA 0.177 62.391 62.300 -0.142 0.000 1.427 64 V CB -2.231 29.498 31.823 -0.158 0.000 1.698 64 V HN 0.617 nan 8.190 nan 0.000 0.535 65 A N 1.833 124.627 122.820 -0.043 0.000 2.428 65 A HA -0.043 4.277 4.320 0.000 0.000 0.232 65 A C 1.407 178.988 177.584 -0.006 0.000 1.624 65 A CA 3.061 55.095 52.037 -0.004 0.000 0.985 65 A CB -0.303 18.716 19.000 0.032 0.000 0.733 65 A HN 2.218 nan 8.150 nan 0.000 0.525 66 V N -1.018 118.899 119.914 0.006 0.000 4.675 66 V HA -0.126 3.994 4.120 0.000 0.000 0.390 66 V C -0.230 175.856 176.094 -0.013 0.000 0.606 66 V CA 0.631 62.926 62.300 -0.010 0.000 1.617 66 V CB -2.715 29.094 31.823 -0.024 0.000 1.977 66 V HN 1.064 nan 8.190 nan 0.000 0.495 67 T N 3.002 117.549 114.554 -0.010 0.000 2.821 67 T HA 0.672 5.022 4.350 0.000 0.000 0.307 67 T C 0.019 174.530 174.700 -0.315 0.000 1.034 67 T CA -0.550 61.551 62.100 0.002 0.000 0.953 67 T CB 1.984 70.978 68.868 0.210 0.000 0.968 67 T HN 0.411 nan 8.240 nan 0.000 0.462 68 V N 3.862 123.569 119.914 -0.346 0.000 2.966 68 V HA 0.543 4.663 4.120 0.000 0.000 0.317 68 V C -0.345 175.397 176.094 -0.587 0.000 1.070 68 V CA -0.934 61.049 62.300 -0.528 0.000 1.008 68 V CB 1.554 33.257 31.823 -0.199 0.000 1.070 68 V HN 0.828 nan 8.190 nan 0.000 0.457 69 H N 0.690 119.765 119.070 0.009 0.000 2.821 69 H HA 0.882 5.438 4.556 0.000 0.000 0.373 69 H C -0.796 174.530 175.328 -0.003 0.000 1.165 69 H CA -0.522 55.527 56.048 0.003 0.000 1.154 69 H CB 2.017 31.779 29.762 -0.000 0.000 1.765 69 H HN 0.416 nan 8.280 nan 0.000 0.549 70 V N -0.723 119.261 119.914 0.116 0.000 3.098 70 V HA 0.616 4.736 4.120 0.000 0.000 0.310 70 V C 0.060 176.182 176.094 0.046 0.000 1.515 70 V CA -0.295 62.039 62.300 0.056 0.000 1.020 70 V CB 1.441 33.287 31.823 0.037 0.000 1.053 70 V HN 0.853 nan 8.190 nan 0.000 0.476 71 A N -0.633 122.203 122.820 0.026 0.000 2.671 71 A HA 0.401 4.721 4.320 0.000 0.000 0.265 71 A C 0.329 177.922 177.584 0.016 0.000 1.148 71 A CA -0.073 51.975 52.037 0.018 0.000 0.977 71 A CB 0.231 19.236 19.000 0.008 0.000 1.242 71 A HN 0.589 nan 8.150 nan 0.000 0.591 72 K N 1.676 122.087 120.400 0.019 0.000 2.360 72 K HA 0.233 4.553 4.320 0.000 0.000 0.235 72 K C -2.021 174.590 176.600 0.018 0.000 1.077 72 K CA -1.731 54.567 56.287 0.018 0.000 1.035 72 K CB 1.618 34.131 32.500 0.020 0.000 1.623 72 K HN 0.220 nan 8.250 nan 0.000 0.462 73 P HA -0.138 nan 4.420 nan 0.000 0.218 73 P C 1.275 178.583 177.300 0.012 0.000 1.152 73 P CA 0.872 63.981 63.100 0.016 0.000 0.826 73 P CB 0.360 32.069 31.700 0.014 0.000 0.790 74 G N 1.439 110.245 108.800 0.010 0.000 2.996 74 G HA2 -0.284 3.676 3.960 0.000 0.000 0.201 74 G HA3 -0.284 3.676 3.960 0.000 0.000 0.201 74 G C 1.656 176.560 174.900 0.008 0.000 1.415 74 G CA 1.775 46.880 45.100 0.008 0.000 0.789 74 G HN 0.130 nan 8.290 nan 0.000 0.722 75 V N 0.304 120.223 119.914 0.008 0.000 2.764 75 V HA -0.185 3.935 4.120 0.000 0.000 0.261 75 V C 2.868 178.966 176.094 0.007 0.000 1.108 75 V CA 1.356 63.659 62.300 0.006 0.000 1.129 75 V CB -0.526 31.301 31.823 0.007 0.000 0.701 75 V HN 0.266 nan 8.190 nan 0.000 0.495 76 V N -0.310 119.610 119.914 0.010 0.000 2.216 76 V HA -0.221 3.899 4.120 0.000 0.000 0.243 76 V C 2.100 178.199 176.094 0.008 0.000 1.044 76 V CA 2.217 64.524 62.300 0.011 0.000 0.995 76 V CB -0.248 31.585 31.823 0.016 0.000 0.633 76 V HN 0.395 nan 8.190 nan 0.000 0.446 77 I N -0.391 120.184 120.570 0.008 0.000 2.876 77 I HA 0.219 4.389 4.170 0.000 0.000 0.264 77 I C 1.084 177.203 176.117 0.003 0.000 1.204 77 I CA 1.434 62.738 61.300 0.006 0.000 1.485 77 I CB -1.164 36.841 38.000 0.007 0.000 1.103 77 I HN 0.567 nan 8.210 nan 0.000 0.446 78 G N 2.472 111.274 108.800 0.003 0.000 2.777 78 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 78 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 78 G C 0.257 175.158 174.900 0.002 0.000 1.177 78 G CA -0.535 44.566 45.100 0.001 0.000 0.775 78 G HN 0.530 nan 8.290 nan 0.000 0.613 79 R N 1.379 121.879 120.500 0.001 0.000 3.716 79 R HA 0.285 4.625 4.340 0.000 0.000 0.303 79 R C 1.440 177.741 176.300 0.001 0.000 0.831 79 R CA 1.052 57.153 56.100 0.001 0.000 0.969 79 R CB -0.805 29.495 30.300 0.000 0.000 0.957 79 R HN 2.577 nan 8.270 nan 0.000 0.374 80 G N 1.093 109.894 108.800 0.002 0.000 3.349 80 G HA2 -0.227 3.733 3.960 0.000 0.000 0.202 80 G HA3 -0.227 3.733 3.960 0.000 0.000 0.202 80 G C 0.567 175.468 174.900 0.002 0.000 1.588 80 G CA -0.128 44.973 45.100 0.001 0.000 1.198 80 G HN 1.187 nan 8.290 nan 0.000 0.588 81 G N 0.192 108.993 108.800 0.001 0.000 4.755 81 G HA2 0.419 4.379 3.960 0.000 0.000 0.220 81 G HA3 0.419 4.379 3.960 0.000 0.000 0.220 81 G C 0.609 175.509 174.900 -0.000 0.000 0.675 81 G CA 1.120 46.220 45.100 0.001 0.000 1.040 81 G HN 1.045 nan 8.290 nan 0.000 0.727 82 E N 1.128 121.328 120.200 -0.001 0.000 2.021 82 E HA -0.129 4.221 4.350 0.000 0.000 0.200 82 E C 2.101 178.699 176.600 -0.003 0.000 1.015 82 E CA 1.288 57.687 56.400 -0.002 0.000 0.824 82 E CB -0.186 29.512 29.700 -0.003 0.000 0.762 82 E HN 0.277 nan 8.360 nan 0.000 0.454 83 R N 0.868 121.366 120.500 -0.002 0.000 2.358 83 R HA -0.218 4.122 4.340 0.000 0.000 0.215 83 R C 2.310 178.608 176.300 -0.003 0.000 1.059 83 R CA 2.051 58.149 56.100 -0.003 0.000 0.817 83 R CB -1.257 29.042 30.300 -0.001 0.000 0.823 83 R HN 0.465 nan 8.270 nan 0.000 0.424 84 I N 0.103 120.672 120.570 -0.001 0.000 2.677 84 I HA -0.396 3.774 4.170 0.000 0.000 0.268 84 I C 1.908 178.023 176.117 -0.003 0.000 1.183 84 I CA 1.543 62.842 61.300 -0.002 0.000 1.444 84 I CB -0.091 37.910 38.000 0.001 0.000 1.125 84 I HN 0.254 nan 8.210 nan 0.000 0.465 85 R N 0.192 120.690 120.500 -0.004 0.000 2.055 85 R HA 0.007 4.347 4.340 0.000 0.000 0.221 85 R C 1.950 178.247 176.300 -0.006 0.000 1.154 85 R CA 2.037 58.135 56.100 -0.005 0.000 0.975 85 R CB -0.921 29.377 30.300 -0.004 0.000 0.869 85 R HN 0.243 nan 8.270 nan 0.000 0.437 86 V N 1.984 121.894 119.914 -0.007 0.000 2.594 86 V HA -0.191 3.929 4.120 0.000 0.000 0.253 86 V C 2.171 178.260 176.094 -0.009 0.000 1.069 86 V CA 1.596 63.891 62.300 -0.008 0.000 1.082 86 V CB -0.561 31.257 31.823 -0.009 0.000 0.680 86 V HN 0.228 nan 8.190 nan 0.000 0.469 87 L N -0.210 121.008 121.223 -0.008 0.000 1.925 87 L HA -0.160 4.180 4.340 0.000 0.000 0.215 87 L C 2.643 179.507 176.870 -0.010 0.000 1.082 87 L CA 2.071 56.905 54.840 -0.009 0.000 0.764 87 L CB -1.023 41.031 42.059 -0.008 0.000 0.887 87 L HN 0.118 nan 8.230 nan 0.000 0.432 88 R N 0.216 120.710 120.500 -0.010 0.000 2.139 88 R HA -0.227 4.113 4.340 0.000 0.000 0.243 88 R C 2.269 178.562 176.300 -0.011 0.000 1.145 88 R CA 1.878 57.971 56.100 -0.011 0.000 0.976 88 R CB -0.201 30.094 30.300 -0.009 0.000 0.866 88 R HN 0.523 nan 8.270 nan 0.000 0.449 89 E N 0.500 120.694 120.200 -0.010 0.000 2.001 89 E HA -0.215 4.135 4.350 0.000 0.000 0.193 89 E C 1.515 178.109 176.600 -0.010 0.000 0.994 89 E CA 1.041 57.436 56.400 -0.009 0.000 0.815 89 E CB -0.166 29.529 29.700 -0.008 0.000 0.770 89 E HN 0.253 nan 8.360 nan 0.000 0.453 90 E N 1.489 121.683 120.200 -0.010 0.000 2.164 90 E HA -0.268 4.082 4.350 0.000 0.000 0.206 90 E C 2.245 178.839 176.600 -0.011 0.000 1.032 90 E CA 1.273 57.667 56.400 -0.010 0.000 0.832 90 E CB -0.857 28.837 29.700 -0.010 0.000 0.742 90 E HN 0.471 nan 8.360 nan 0.000 0.460 91 L N 0.488 121.703 121.223 -0.013 0.000 2.064 91 L HA -0.391 3.949 4.340 0.000 0.000 0.234 91 L C 2.338 179.197 176.870 -0.018 0.000 1.103 91 L CA 2.890 57.720 54.840 -0.017 0.000 0.824 91 L CB -0.625 41.422 42.059 -0.019 0.000 0.919 91 L HN 0.192 nan 8.230 nan 0.000 0.447 92 A N -0.298 122.512 122.820 -0.016 0.000 1.971 92 A HA -0.313 4.007 4.320 0.000 0.000 0.222 92 A C 2.084 179.660 177.584 -0.013 0.000 1.182 92 A CA 2.387 54.415 52.037 -0.016 0.000 0.649 92 A CB -0.701 18.291 19.000 -0.013 0.000 0.818 92 A HN 0.613 nan 8.150 nan 0.000 0.458 93 K N -0.934 119.459 120.400 -0.010 0.000 2.242 93 K HA -0.167 4.153 4.320 0.000 0.000 0.206 93 K C 1.597 178.193 176.600 -0.006 0.000 1.045 93 K CA 1.497 57.779 56.287 -0.007 0.000 0.930 93 K CB -0.598 31.898 32.500 -0.007 0.000 0.726 93 K HN 0.628 nan 8.250 nan 0.000 0.462 94 L N 0.363 121.579 121.223 -0.011 0.000 2.607 94 L HA -0.002 4.338 4.340 0.000 0.000 0.228 94 L C -0.209 176.652 176.870 -0.014 0.000 1.123 94 L CA 0.689 55.521 54.840 -0.012 0.000 0.890 94 L CB 0.373 42.421 42.059 -0.018 0.000 1.103 94 L HN 0.297 nan 8.230 nan 0.000 0.468 95 T N -5.042 109.504 114.554 -0.013 0.000 5.413 95 T HA 0.145 4.495 4.350 0.000 0.000 0.332 95 T C 0.748 175.438 174.700 -0.017 0.000 0.996 95 T CA -0.097 61.997 62.100 -0.010 0.000 0.374 95 T CB -1.367 67.488 68.868 -0.021 0.000 0.457 95 T HN 0.426 nan 8.240 nan 0.000 0.200 96 G N 3.575 112.366 108.800 -0.016 0.000 2.646 96 G HA2 -0.441 3.519 3.960 0.000 0.000 0.324 96 G HA3 -0.441 3.519 3.960 0.000 0.000 0.324 96 G C 0.342 175.226 174.900 -0.027 0.000 1.195 96 G CA 1.080 46.169 45.100 -0.018 0.000 0.976 96 G HN 1.667 nan 8.290 nan 0.000 0.546 97 K N 2.056 122.438 120.400 -0.030 0.000 4.314 97 K HA -0.288 4.032 4.320 0.000 0.000 0.270 97 K C 0.874 177.448 176.600 -0.042 0.000 0.728 97 K CA 1.327 57.591 56.287 -0.038 0.000 0.585 97 K CB -1.899 30.570 32.500 -0.052 0.000 2.031 97 K HN 1.200 nan 8.250 nan 0.000 0.404 98 N N 0.569 119.250 118.700 -0.031 0.000 2.119 98 N HA 0.015 4.755 4.740 0.000 0.000 0.211 98 N C 0.392 175.882 175.510 -0.032 0.000 1.334 98 N CA 0.450 53.483 53.050 -0.029 0.000 0.880 98 N CB 0.339 38.813 38.487 -0.021 0.000 1.067 98 N HN 0.512 nan 8.380 nan 0.000 0.436 99 V N -6.459 113.439 119.914 -0.027 0.000 3.178 99 V HA 0.758 4.878 4.120 0.000 0.000 0.302 99 V C -0.622 175.462 176.094 -0.016 0.000 1.262 99 V CA -0.969 61.316 62.300 -0.025 0.000 1.030 99 V CB 1.149 32.953 31.823 -0.032 0.000 1.074 99 V HN 1.046 nan 8.190 nan 0.000 0.438 100 A N 3.417 126.231 122.820 -0.010 0.000 2.444 100 A HA 0.550 4.870 4.320 0.000 0.000 0.273 100 A C 0.151 177.734 177.584 -0.002 0.000 1.136 100 A CA -0.200 51.835 52.037 -0.004 0.000 0.799 100 A CB -0.174 18.827 19.000 0.001 0.000 1.081 100 A HN 1.670 nan 8.150 nan 0.000 0.509 101 L N 4.201 125.422 121.223 -0.003 0.000 2.774 101 L HA -0.011 4.329 4.340 0.000 0.000 0.284 101 L C -0.280 176.593 176.870 0.005 0.000 1.149 101 L CA -0.128 54.710 54.840 -0.004 0.000 1.069 101 L CB -0.320 41.737 42.059 -0.004 0.000 1.407 101 L HN 0.619 nan 8.230 nan 0.000 0.460 102 N N 5.043 123.748 118.700 0.008 0.000 2.555 102 N HA 0.097 4.837 4.740 0.000 0.000 0.244 102 N C -0.627 174.905 175.510 0.038 0.000 1.114 102 N CA -0.229 52.837 53.050 0.027 0.000 0.963 102 N CB 1.089 39.600 38.487 0.040 0.000 1.276 102 N HN 0.277 nan 8.380 nan 0.000 0.510 103 V N 2.741 122.680 119.914 0.042 0.000 2.405 103 V HA 0.091 4.211 4.120 0.000 0.000 0.264 103 V C 0.288 176.442 176.094 0.099 0.000 1.048 103 V CA -0.327 62.006 62.300 0.055 0.000 0.966 103 V CB 0.569 32.413 31.823 0.036 0.000 1.015 103 V HN 0.395 nan 8.190 nan 0.000 0.477 104 Q N 3.761 123.674 119.800 0.189 0.000 2.341 104 Q HA 0.437 4.777 4.340 0.000 0.000 0.268 104 Q C -0.367 175.719 176.000 0.144 0.000 1.013 104 Q CA -0.214 55.710 55.803 0.202 0.000 0.798 104 Q CB 2.645 31.578 28.738 0.325 0.000 1.253 104 Q HN 0.871 nan 8.270 nan 0.000 0.457 105 E N 1.904 122.141 120.200 0.061 0.000 2.204 105 E HA 0.466 4.816 4.350 0.000 0.000 0.276 105 E C -0.328 176.276 176.600 0.007 0.000 0.974 105 E CA -0.698 55.725 56.400 0.039 0.000 0.815 105 E CB 1.400 31.116 29.700 0.027 0.000 1.119 105 E HN 0.391 nan 8.360 nan 0.000 0.393 106 V N 1.755 121.672 119.914 0.004 0.000 3.336 106 V HA 0.229 4.349 4.120 0.000 0.000 0.314 106 V C 0.673 176.761 176.094 -0.011 0.000 1.088 106 V CA -0.295 61.996 62.300 -0.016 0.000 1.033 106 V CB 1.366 33.177 31.823 -0.019 0.000 1.181 106 V HN 0.835 nan 8.190 nan 0.000 0.449 107 Q N 0.598 120.389 119.800 -0.016 0.000 2.250 107 Q HA 0.202 4.542 4.340 0.000 0.000 0.200 107 Q C 0.571 176.566 176.000 -0.008 0.000 0.941 107 Q CA 1.346 57.142 55.803 -0.011 0.000 0.872 107 Q CB -0.316 28.414 28.738 -0.014 0.000 0.965 107 Q HN 0.937 nan 8.270 nan 0.000 0.480 108 N N 0.219 118.913 118.700 -0.010 0.000 2.752 108 N HA 0.172 4.912 4.740 0.000 0.000 0.268 108 N C -2.668 172.837 175.510 -0.008 0.000 1.190 108 N CA -1.341 51.705 53.050 -0.006 0.000 0.897 108 N CB 1.391 39.875 38.487 -0.004 0.000 1.515 108 N HN -0.194 nan 8.380 nan 0.000 0.567 109 P HA -0.021 nan 4.420 nan 0.000 0.261 109 P C -0.282 177.012 177.300 -0.010 0.000 1.288 109 P CA 0.669 63.762 63.100 -0.012 0.000 0.751 109 P CB 0.124 31.817 31.700 -0.011 0.000 1.103 110 N N -0.930 117.767 118.700 -0.004 0.000 2.388 110 N HA 0.053 4.793 4.740 0.000 0.000 0.176 110 N C 1.225 176.738 175.510 0.004 0.000 1.062 110 N CA 0.351 53.403 53.050 0.003 0.000 0.895 110 N CB -0.155 38.337 38.487 0.008 0.000 1.018 110 N HN 0.026 nan 8.380 nan 0.000 0.456 111 L N -0.704 120.516 121.223 -0.005 0.000 2.477 111 L HA 0.234 4.574 4.340 0.000 0.000 0.220 111 L C 0.739 177.597 176.870 -0.020 0.000 1.106 111 L CA 0.560 55.394 54.840 -0.009 0.000 0.851 111 L CB -0.289 41.761 42.059 -0.015 0.000 0.994 111 L HN -0.104 nan 8.230 nan 0.000 0.462 112 S N 0.129 115.814 115.700 -0.025 0.000 3.036 112 S HA 0.416 4.886 4.470 0.000 0.000 0.301 112 S C 1.469 176.037 174.600 -0.054 0.000 1.205 112 S CA 0.117 58.293 58.200 -0.041 0.000 0.999 112 S CB 0.269 63.446 63.200 -0.040 0.000 1.337 112 S HN 0.305 nan 8.310 nan 0.000 0.515 113 A N 7.483 130.266 122.820 -0.061 0.000 1.865 113 A HA 0.054 4.374 4.320 0.000 0.000 0.217 113 A C -0.462 177.039 177.584 -0.138 0.000 1.191 113 A CA 1.253 53.244 52.037 -0.077 0.000 0.623 113 A CB -1.672 17.285 19.000 -0.072 0.000 0.826 113 A HN 0.595 nan 8.150 nan 0.000 0.444 114 P HA -0.203 nan 4.420 nan 0.000 0.213 114 P C 1.578 178.760 177.300 -0.198 0.000 1.176 114 P CA 1.211 64.165 63.100 -0.243 0.000 0.919 114 P CB -0.250 31.314 31.700 -0.227 0.000 0.791 115 L N -0.947 120.189 121.223 -0.146 0.000 1.976 115 L HA -0.240 4.100 4.340 0.000 0.000 0.223 115 L C 2.399 179.204 176.870 -0.109 0.000 1.081 115 L CA 1.858 56.626 54.840 -0.120 0.000 0.784 115 L CB -1.684 40.330 42.059 -0.077 0.000 0.896 115 L HN -0.125 nan 8.230 nan 0.000 0.438 116 V N 0.015 119.881 119.914 -0.081 0.000 2.453 116 V HA -0.341 3.779 4.120 0.000 0.000 0.252 116 V C 2.698 178.748 176.094 -0.074 0.000 1.068 116 V CA 1.835 64.101 62.300 -0.057 0.000 1.070 116 V CB -1.204 30.601 31.823 -0.030 0.000 0.664 116 V HN 0.536 nan 8.190 nan 0.000 0.461 117 A N -0.455 122.297 122.820 -0.113 0.000 1.855 117 A HA -0.259 4.061 4.320 0.000 0.000 0.215 117 A C 2.202 179.684 177.584 -0.170 0.000 1.191 117 A CA 1.766 53.722 52.037 -0.136 0.000 0.613 117 A CB -0.544 18.341 19.000 -0.192 0.000 0.829 117 A HN 0.583 nan 8.150 nan 0.000 0.442 118 Q N -0.586 119.083 119.800 -0.220 0.000 2.133 118 Q HA -0.277 4.063 4.340 0.000 0.000 0.208 118 Q C 2.269 178.169 176.000 -0.167 0.000 0.991 118 Q CA 1.902 57.556 55.803 -0.248 0.000 0.867 118 Q CB -0.359 28.213 28.738 -0.276 0.000 0.911 118 Q HN 0.696 nan 8.270 nan 0.000 0.417 119 R N 0.620 121.050 120.500 -0.116 0.000 2.221 119 R HA -0.190 4.150 4.340 0.000 0.000 0.215 119 R C 2.133 178.408 176.300 -0.043 0.000 1.092 119 R CA 2.090 58.155 56.100 -0.059 0.000 0.858 119 R CB -0.627 29.652 30.300 -0.036 0.000 0.791 119 R HN 0.141 nan 8.270 nan 0.000 0.442 120 V N 1.620 121.515 119.914 -0.033 0.000 2.527 120 V HA -0.310 3.810 4.120 0.000 0.000 0.255 120 V C 2.536 178.573 176.094 -0.096 0.000 1.081 120 V CA 1.913 64.195 62.300 -0.030 0.000 1.092 120 V CB -1.287 30.527 31.823 -0.016 0.000 0.673 120 V HN 0.675 nan 8.190 nan 0.000 0.470 121 A N 0.417 123.174 122.820 -0.104 0.000 1.829 121 A HA -0.279 4.041 4.320 0.000 0.000 0.216 121 A C 2.161 179.661 177.584 -0.140 0.000 1.207 121 A CA 2.019 53.977 52.037 -0.132 0.000 0.622 121 A CB -0.748 18.163 19.000 -0.149 0.000 0.846 121 A HN 0.579 nan 8.150 nan 0.000 0.447 122 E N -0.511 119.626 120.200 -0.104 0.000 2.136 122 E HA -0.300 4.050 4.350 0.000 0.000 0.202 122 E C 2.282 178.845 176.600 -0.062 0.000 1.019 122 E CA 1.515 57.880 56.400 -0.059 0.000 0.819 122 E CB -0.264 29.426 29.700 -0.016 0.000 0.739 122 E HN 0.541 nan 8.360 nan 0.000 0.458 123 Q N 0.449 120.211 119.800 -0.063 0.000 1.998 123 Q HA -0.221 4.119 4.340 0.000 0.000 0.209 123 Q C 2.423 177.977 176.000 -0.743 0.000 1.002 123 Q CA 1.602 57.336 55.803 -0.115 0.000 0.858 123 Q CB -0.670 28.030 28.738 -0.064 0.000 0.932 123 Q HN 0.437 nan 8.270 nan 0.000 0.416 124 I N 1.363 121.545 120.570 -0.647 0.000 2.300 124 I HA -0.312 3.858 4.170 0.000 0.000 0.252 124 I C 2.121 178.011 176.117 -0.379 0.000 1.119 124 I CA 1.094 62.040 61.300 -0.591 0.000 1.384 124 I CB -0.426 37.359 38.000 -0.360 0.000 1.062 124 I HN 0.153 nan 8.210 nan 0.000 0.426 125 E N 0.898 120.962 120.200 -0.226 0.000 2.013 125 E HA -0.273 4.077 4.350 0.000 0.000 0.202 125 E C 2.108 178.687 176.600 -0.034 0.000 1.018 125 E CA 1.282 57.624 56.400 -0.095 0.000 0.834 125 E CB -0.695 28.992 29.700 -0.022 0.000 0.770 125 E HN 0.385 nan 8.360 nan 0.000 0.459 126 R N 0.631 121.169 120.500 0.062 0.000 2.204 126 R HA -0.169 4.171 4.340 0.000 0.000 0.253 126 R C -0.224 176.258 176.300 0.303 0.000 1.172 126 R CA 1.312 57.572 56.100 0.267 0.000 0.994 126 R CB -0.041 30.620 30.300 0.602 0.000 0.874 126 R HN 0.174 nan 8.270 nan 0.000 0.462 127 R N -1.816 118.744 120.500 0.099 0.000 1.623 127 R HA -0.124 4.216 4.340 0.000 0.000 0.404 127 R C -1.371 175.170 176.300 0.401 0.000 1.164 127 R CA 0.591 56.761 56.100 0.117 0.000 0.699 127 R CB -1.757 28.642 30.300 0.164 0.000 2.493 127 R HN 0.284 nan 8.270 nan 0.000 0.494 128 F N -1.909 118.050 119.950 0.016 0.000 2.978 128 F HA 0.627 5.154 4.527 0.000 0.000 0.324 128 F C -0.191 175.617 175.800 0.015 0.000 1.157 128 F CA -1.033 56.977 58.000 0.017 0.000 0.879 128 F CB 0.298 39.305 39.000 0.012 0.000 1.364 128 F HN 0.219 nan 8.300 nan 0.000 0.465 129 A N 1.203 124.181 122.820 0.264 0.000 2.858 129 A HA 0.322 4.642 4.320 0.000 0.000 0.290 129 A C 0.903 178.534 177.584 0.078 0.000 1.683 129 A CA 0.583 52.705 52.037 0.141 0.000 1.180 129 A CB -1.436 17.650 19.000 0.143 0.000 0.954 129 A HN 0.898 nan 8.150 nan 0.000 0.592 130 V N 3.282 123.193 119.914 -0.006 0.000 2.515 130 V HA -0.214 3.906 4.120 0.000 0.000 0.250 130 V C 2.633 178.728 176.094 0.002 0.000 1.058 130 V CA 2.108 64.381 62.300 -0.046 0.000 1.064 130 V CB -0.820 30.954 31.823 -0.083 0.000 0.675 130 V HN 0.960 nan 8.190 nan 0.000 0.461 131 R N 0.362 120.873 120.500 0.019 0.000 2.075 131 R HA -0.127 4.213 4.340 0.000 0.000 0.232 131 R C 2.535 178.850 176.300 0.025 0.000 1.126 131 R CA 1.464 57.576 56.100 0.020 0.000 0.963 131 R CB -0.209 30.100 30.300 0.015 0.000 0.858 131 R HN 0.424 nan 8.270 nan 0.000 0.435 132 R N 0.133 120.655 120.500 0.038 0.000 2.103 132 R HA -0.177 4.163 4.340 0.000 0.000 0.234 132 R C 2.362 178.693 176.300 0.051 0.000 1.132 132 R CA 1.842 57.970 56.100 0.046 0.000 0.925 132 R CB -0.639 29.703 30.300 0.071 0.000 0.842 132 R HN 0.300 nan 8.270 nan 0.000 0.430 133 A N 1.238 124.098 122.820 0.067 0.000 1.893 133 A HA -0.289 4.031 4.320 0.000 0.000 0.222 133 A C 2.066 179.677 177.584 0.044 0.000 1.309 133 A CA 2.346 54.421 52.037 0.063 0.000 0.681 133 A CB -0.820 18.189 19.000 0.015 0.000 0.842 133 A HN 0.241 nan 8.150 nan 0.000 0.468 134 I N -0.460 120.132 120.570 0.037 0.000 2.252 134 I HA -0.177 3.993 4.170 0.000 0.000 0.245 134 I C 2.316 178.459 176.117 0.045 0.000 1.102 134 I CA 1.628 62.957 61.300 0.049 0.000 1.385 134 I CB -0.588 37.453 38.000 0.067 0.000 1.064 134 I HN 0.299 nan 8.210 nan 0.000 0.414 135 K N 0.344 120.762 120.400 0.030 0.000 2.001 135 K HA -0.319 4.001 4.320 0.000 0.000 0.223 135 K C 2.147 178.762 176.600 0.025 0.000 1.055 135 K CA 2.462 58.760 56.287 0.017 0.000 0.965 135 K CB -0.307 32.197 32.500 0.006 0.000 0.730 135 K HN 0.425 nan 8.250 nan 0.000 0.449 136 Q N -0.134 119.684 119.800 0.030 0.000 2.016 136 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 136 Q C 2.122 178.143 176.000 0.035 0.000 0.978 136 Q CA 1.376 57.197 55.803 0.030 0.000 0.833 136 Q CB -0.344 28.414 28.738 0.033 0.000 0.895 136 Q HN 0.357 nan 8.270 nan 0.000 0.427 137 A N 1.028 123.872 122.820 0.041 0.000 1.896 137 A HA -0.274 4.046 4.320 0.000 0.000 0.220 137 A C 2.409 180.017 177.584 0.041 0.000 1.206 137 A CA 2.247 54.308 52.037 0.039 0.000 0.647 137 A CB -1.340 17.683 19.000 0.038 0.000 0.828 137 A HN 0.225 nan 8.150 nan 0.000 0.455 138 V N -0.326 119.618 119.914 0.050 0.000 2.214 138 V HA -0.350 3.770 4.120 0.000 0.000 0.245 138 V C 2.585 178.708 176.094 0.047 0.000 1.047 138 V CA 2.206 64.543 62.300 0.060 0.000 0.998 138 V CB -1.068 30.797 31.823 0.070 0.000 0.633 138 V HN 0.624 nan 8.190 nan 0.000 0.446 139 Q N -0.194 119.629 119.800 0.038 0.000 2.032 139 Q HA -0.352 3.988 4.340 0.000 0.000 0.217 139 Q C 2.444 178.461 176.000 0.029 0.000 1.058 139 Q CA 2.825 58.645 55.803 0.028 0.000 0.911 139 Q CB -0.714 28.037 28.738 0.021 0.000 1.045 139 Q HN 0.568 nan 8.270 nan 0.000 0.429 140 R N 0.352 120.868 120.500 0.027 0.000 2.066 140 R HA -0.101 4.239 4.340 0.000 0.000 0.232 140 R C 2.319 178.635 176.300 0.026 0.000 1.131 140 R CA 1.492 57.606 56.100 0.023 0.000 0.955 140 R CB -0.469 29.843 30.300 0.020 0.000 0.851 140 R HN 0.215 nan 8.270 nan 0.000 0.432 141 V N 2.069 122.001 119.914 0.030 0.000 2.317 141 V HA -0.338 3.782 4.120 0.000 0.000 0.251 141 V C 2.511 178.628 176.094 0.038 0.000 1.065 141 V CA 2.327 64.645 62.300 0.031 0.000 1.049 141 V CB -0.610 31.234 31.823 0.036 0.000 0.651 141 V HN 0.503 nan 8.190 nan 0.000 0.450 142 M N 0.214 119.842 119.600 0.047 0.000 2.191 142 M HA 0.010 4.490 4.480 0.000 0.000 0.262 142 M C 1.858 178.183 176.300 0.041 0.000 1.083 142 M CA 1.688 57.020 55.300 0.054 0.000 1.154 142 M CB -1.075 31.564 32.600 0.064 0.000 1.344 142 M HN 0.290 nan 8.290 nan 0.000 0.431 143 E N 0.911 121.131 120.200 0.034 0.000 2.119 143 E HA -0.240 4.110 4.350 0.000 0.000 0.221 143 E C 0.799 177.412 176.600 0.022 0.000 1.062 143 E CA 2.149 58.564 56.400 0.025 0.000 0.894 143 E CB -0.618 29.095 29.700 0.021 0.000 0.785 143 E HN 0.738 nan 8.360 nan 0.000 0.472 144 S N 0.638 116.350 115.700 0.020 0.000 3.988 144 S HA 0.275 4.745 4.470 0.000 0.000 0.180 144 S C 0.305 174.915 174.600 0.017 0.000 1.242 144 S CA 0.059 58.268 58.200 0.015 0.000 0.947 144 S CB -0.598 62.609 63.200 0.012 0.000 1.519 144 S HN 0.530 nan 8.310 nan 0.000 0.439 145 G N 0.464 109.276 108.800 0.020 0.000 3.138 145 G HA2 0.419 4.379 3.960 0.000 0.000 0.685 145 G HA3 0.419 4.379 3.960 0.000 0.000 0.685 145 G C -0.195 174.724 174.900 0.031 0.000 0.995 145 G CA -0.500 44.614 45.100 0.023 0.000 0.849 145 G HN 2.166 nan 8.290 nan 0.000 0.537 146 A N 2.078 124.925 122.820 0.045 0.000 2.479 146 A HA 0.764 5.084 4.320 0.000 0.000 0.297 146 A C 0.044 177.686 177.584 0.098 0.000 0.967 146 A CA 0.179 52.255 52.037 0.066 0.000 0.606 146 A CB 0.446 19.487 19.000 0.068 0.000 1.382 146 A HN 1.065 nan 8.150 nan 0.000 0.457 147 K N 0.257 120.756 120.400 0.165 0.000 2.455 147 K HA 0.528 4.848 4.320 0.000 0.000 0.206 147 K C 0.310 177.029 176.600 0.198 0.000 1.027 147 K CA 0.681 57.101 56.287 0.221 0.000 1.113 147 K CB 0.571 33.317 32.500 0.410 0.000 0.850 147 K HN 2.087 nan 8.250 nan 0.000 0.503 148 G N -0.014 108.886 108.800 0.166 0.000 2.306 148 G HA2 0.377 4.337 3.960 0.000 0.000 0.340 148 G HA3 0.377 4.337 3.960 0.000 0.000 0.340 148 G C -1.702 173.291 174.900 0.154 0.000 1.630 148 G CA -0.499 44.678 45.100 0.128 0.000 0.937 148 G HN 0.136 nan 8.290 nan 0.000 0.693 149 A N 1.856 124.749 122.820 0.122 0.000 2.363 149 A HA 0.784 5.104 4.320 0.000 0.000 0.296 149 A C -0.223 177.450 177.584 0.149 0.000 1.237 149 A CA -0.662 51.457 52.037 0.136 0.000 0.773 149 A CB 1.484 20.545 19.000 0.101 0.000 1.153 149 A HN 0.561 nan 8.150 nan 0.000 0.473 150 K N 3.117 123.633 120.400 0.193 0.000 2.367 150 K HA 0.605 4.925 4.320 0.000 0.000 0.263 150 K C -1.367 175.399 176.600 0.275 0.000 1.000 150 K CA -0.117 56.288 56.287 0.197 0.000 0.891 150 K CB 1.168 33.743 32.500 0.125 0.000 1.117 150 K HN 0.443 nan 8.250 nan 0.000 0.443 151 V N 5.618 125.696 119.914 0.274 0.000 2.960 151 V HA 0.635 4.755 4.120 0.000 0.000 0.315 151 V C 0.003 176.294 176.094 0.329 0.000 1.087 151 V CA -1.008 61.476 62.300 0.306 0.000 0.982 151 V CB 2.128 34.081 31.823 0.217 0.000 1.039 151 V HN 0.726 nan 8.190 nan 0.000 0.437 152 I N 0.817 121.577 120.570 0.317 0.000 2.918 152 I HA 0.900 5.070 4.170 0.000 0.000 0.301 152 I C -1.187 175.064 176.117 0.224 0.000 1.312 152 I CA -1.118 60.358 61.300 0.293 0.000 1.007 152 I CB 2.349 40.479 38.000 0.217 0.000 1.281 152 I HN 0.431 nan 8.210 nan 0.000 0.440 153 V N 0.949 120.976 119.914 0.188 0.000 2.709 153 V HA 0.893 5.013 4.120 0.000 0.000 0.308 153 V C -0.220 175.941 176.094 0.113 0.000 1.062 153 V CA -0.479 61.898 62.300 0.129 0.000 0.901 153 V CB 1.239 33.115 31.823 0.089 0.000 1.003 153 V HN 0.999 nan 8.190 nan 0.000 0.425 154 S N 1.559 117.312 115.700 0.090 0.000 2.594 154 S HA 0.933 5.403 4.470 0.000 0.000 0.296 154 S C -0.024 174.608 174.600 0.052 0.000 1.124 154 S CA -0.135 58.107 58.200 0.070 0.000 1.011 154 S CB 1.058 64.296 63.200 0.062 0.000 1.016 154 S HN 2.855 nan 8.310 nan 0.000 0.485 155 G N 2.785 111.616 108.800 0.052 0.000 3.421 155 G HA2 0.150 4.110 3.960 0.000 0.000 0.686 155 G HA3 0.150 4.110 3.960 0.000 0.000 0.686 155 G C 0.066 175.004 174.900 0.063 0.000 1.056 155 G CA -0.574 44.558 45.100 0.053 0.000 0.891 155 G HN 1.247 nan 8.290 nan 0.000 0.514 156 R N 0.604 121.170 120.500 0.109 0.000 3.776 156 R HA -0.164 4.176 4.340 0.000 0.000 0.312 156 R C 1.332 177.752 176.300 0.200 0.000 1.181 156 R CA 0.795 57.024 56.100 0.215 0.000 0.836 156 R CB -2.286 28.223 30.300 0.347 0.000 1.324 156 R HN 1.554 nan 8.270 nan 0.000 0.501 157 I N 1.371 122.005 120.570 0.107 0.000 2.756 157 I HA -0.238 3.932 4.170 0.000 0.000 0.132 157 I C 1.664 177.846 176.117 0.109 0.000 0.888 157 I CA 1.971 63.318 61.300 0.079 0.000 2.769 157 I CB -1.677 36.371 38.000 0.081 0.000 0.579 157 I HN 0.584 nan 8.210 nan 0.000 0.358 158 G N 4.458 113.261 108.800 0.006 0.000 2.425 158 G HA2 -0.028 3.932 3.960 0.000 0.000 0.290 158 G HA3 -0.028 3.932 3.960 0.000 0.000 0.290 158 G C 0.880 175.956 174.900 0.293 0.000 0.863 158 G CA 0.958 46.065 45.100 0.012 0.000 1.047 158 G HN 1.497 nan 8.290 nan 0.000 0.495 159 G N -1.455 107.711 108.800 0.609 0.000 2.334 159 G HA2 0.629 4.589 3.960 0.000 0.000 0.249 159 G HA3 0.629 4.589 3.960 0.000 0.000 0.249 159 G C 0.267 175.254 174.900 0.146 0.000 1.327 159 G CA 1.165 46.445 45.100 0.300 0.000 0.979 159 G HN 2.464 nan 8.290 nan 0.000 0.471 160 A N -0.678 122.173 122.820 0.053 0.000 1.513 160 A HA -0.032 4.288 4.320 0.000 0.000 0.299 160 A C 1.148 178.729 177.584 -0.006 0.000 0.928 160 A CA 1.885 53.937 52.037 0.025 0.000 0.924 160 A CB -0.915 18.115 19.000 0.050 0.000 1.511 160 A HN 1.907 nan 8.150 nan 0.000 0.218 161 E N 0.632 120.815 120.200 -0.028 0.000 2.219 161 E HA -0.235 4.115 4.350 0.000 0.000 0.198 161 E C 0.957 177.553 176.600 -0.007 0.000 0.998 161 E CA 1.640 58.017 56.400 -0.038 0.000 0.818 161 E CB 0.104 29.786 29.700 -0.029 0.000 0.741 161 E HN 0.695 nan 8.360 nan 0.000 0.477 162 Q N 0.493 120.301 119.800 0.012 0.000 2.360 162 Q HA 0.365 4.705 4.340 0.000 0.000 0.254 162 Q C -1.138 174.890 176.000 0.048 0.000 0.975 162 Q CA -0.184 55.635 55.803 0.026 0.000 0.912 162 Q CB 1.335 30.087 28.738 0.023 0.000 1.212 162 Q HN 0.254 nan 8.270 nan 0.000 0.452 163 A N 4.432 127.286 122.820 0.056 0.000 2.386 163 A HA 0.626 4.946 4.320 0.000 0.000 0.246 163 A C -0.007 177.616 177.584 0.064 0.000 1.089 163 A CA 0.036 52.118 52.037 0.076 0.000 0.790 163 A CB 0.378 19.423 19.000 0.074 0.000 1.042 163 A HN 0.900 nan 8.150 nan 0.000 0.497 164 R N -0.965 119.578 120.500 0.071 0.000 2.826 164 R HA 0.556 4.896 4.340 0.000 0.000 0.269 164 R C -1.464 174.880 176.300 0.074 0.000 1.031 164 R CA -0.431 55.709 56.100 0.067 0.000 0.900 164 R CB 0.744 31.085 30.300 0.067 0.000 1.318 164 R HN 0.656 nan 8.270 nan 0.000 0.447 165 T N 0.349 114.956 114.554 0.088 0.000 2.924 165 T HA 0.520 4.870 4.350 0.000 0.000 0.291 165 T C -1.531 173.266 174.700 0.162 0.000 1.045 165 T CA -0.442 61.726 62.100 0.113 0.000 1.015 165 T CB 1.655 70.584 68.868 0.102 0.000 1.103 165 T HN 0.551 nan 8.240 nan 0.000 0.496 166 E N 1.065 121.389 120.200 0.207 0.000 2.412 166 E HA 0.651 5.001 4.350 0.000 0.000 0.279 166 E C -1.868 174.960 176.600 0.380 0.000 0.984 166 E CA -0.774 55.771 56.400 0.242 0.000 0.788 166 E CB 1.409 31.181 29.700 0.119 0.000 1.277 166 E HN 0.638 nan 8.360 nan 0.000 0.455 167 W N 1.410 122.728 121.300 0.029 0.000 2.982 167 W HA 0.863 5.523 4.660 0.000 0.000 0.344 167 W C -1.859 174.676 176.519 0.028 0.000 1.215 167 W CA -0.585 56.781 57.345 0.035 0.000 1.182 167 W CB 0.244 29.724 29.460 0.033 0.000 1.437 167 W HN 1.086 nan 8.180 nan 0.000 0.570 168 A N 0.766 123.671 122.820 0.142 0.000 2.590 168 A HA 0.880 5.200 4.320 0.000 0.000 0.294 168 A C -1.799 175.847 177.584 0.105 0.000 1.046 168 A CA -0.119 51.876 52.037 -0.069 0.000 0.684 168 A CB 0.695 19.639 19.000 -0.093 0.000 1.279 168 A HN 2.215 nan 8.150 nan 0.000 0.415 169 A N 0.675 123.526 122.820 0.052 0.000 2.612 169 A HA 0.815 5.135 4.320 0.000 0.000 0.293 169 A C -1.214 176.396 177.584 0.043 0.000 1.075 169 A CA -0.036 52.057 52.037 0.093 0.000 0.680 169 A CB 1.342 20.440 19.000 0.163 0.000 1.279 169 A HN 1.757 nan 8.150 nan 0.000 0.411 170 Q N 0.872 120.702 119.800 0.050 0.000 2.375 170 Q HA 0.653 4.993 4.340 0.000 0.000 0.271 170 Q C 0.389 176.407 176.000 0.030 0.000 1.074 170 Q CA -0.448 55.372 55.803 0.029 0.000 0.808 170 Q CB 1.963 30.718 28.738 0.029 0.000 1.327 170 Q HN 2.637 nan 8.270 nan 0.000 0.441 171 G N 2.203 111.008 108.800 0.009 0.000 2.509 171 G HA2 -0.282 3.678 3.960 0.000 0.000 0.259 171 G HA3 -0.282 3.678 3.960 0.000 0.000 0.259 171 G C -0.703 174.171 174.900 -0.044 0.000 1.169 171 G CA -0.090 45.005 45.100 -0.007 0.000 0.953 171 G HN 0.752 nan 8.290 nan 0.000 0.563 172 R N -1.242 119.202 120.500 -0.093 0.000 2.803 172 R HA 0.657 4.997 4.340 0.000 0.000 0.276 172 R C -0.657 175.477 176.300 -0.276 0.000 0.978 172 R CA -0.348 55.613 56.100 -0.231 0.000 0.939 172 R CB 2.358 32.423 30.300 -0.391 0.000 1.179 172 R HN 0.709 nan 8.270 nan 0.000 0.472 173 V N 1.597 121.342 119.914 -0.281 0.000 3.829 173 V HA 0.107 4.227 4.120 0.000 0.000 0.578 173 V C -2.292 173.755 176.094 -0.079 0.000 1.802 173 V CA -0.858 61.397 62.300 -0.075 0.000 2.505 173 V CB 0.999 32.868 31.823 0.077 0.000 1.157 173 V HN 0.769 nan 8.190 nan 0.000 0.649 174 P HA 0.051 nan 4.420 nan 0.000 0.254 174 P C 1.056 178.340 177.300 -0.028 0.000 1.467 174 P CA 0.225 63.265 63.100 -0.099 0.000 1.281 174 P CB 0.798 32.414 31.700 -0.141 0.000 1.754 175 L N 1.373 122.557 121.223 -0.066 0.000 2.187 175 L HA -0.203 4.137 4.340 0.000 0.000 0.213 175 L C 2.404 178.915 176.870 -0.598 0.000 1.100 175 L CA 1.725 56.424 54.840 -0.235 0.000 0.765 175 L CB -1.193 40.778 42.059 -0.147 0.000 0.904 175 L HN 0.351 nan 8.230 nan 0.000 0.437 176 H N -0.635 118.259 119.070 -0.293 0.000 3.759 176 H HA -0.164 4.392 4.556 0.000 0.000 0.303 176 H C 1.197 176.349 175.328 -0.293 0.000 0.968 176 H CA 1.807 57.768 56.048 -0.144 0.000 0.951 176 H CB -0.590 29.178 29.762 0.010 0.000 1.797 176 H HN 0.123 nan 8.280 nan 0.000 1.124 177 T N 1.980 116.599 114.554 0.107 0.000 2.476 177 T HA -0.193 4.157 4.350 0.000 0.000 0.446 177 T C 0.071 174.760 174.700 -0.019 0.000 0.783 177 T CA -0.274 61.859 62.100 0.056 0.000 3.918 177 T CB -1.550 67.347 68.868 0.047 0.000 0.584 177 T HN 0.297 nan 8.240 nan 0.000 0.206 178 L N 3.653 124.920 121.223 0.073 0.000 2.908 178 L HA -0.002 4.338 4.340 0.000 0.000 0.288 178 L C 1.201 178.110 176.870 0.064 0.000 1.067 178 L CA 2.111 57.044 54.840 0.154 0.000 1.021 178 L CB -1.168 41.087 42.059 0.327 0.000 1.453 178 L HN 0.974 nan 8.230 nan 0.000 0.448 179 R N 2.164 122.661 120.500 -0.006 0.000 1.812 179 R HA -0.070 4.270 4.340 0.000 0.000 0.325 179 R C 1.114 177.398 176.300 -0.027 0.000 0.315 179 R CA 0.692 56.794 56.100 0.003 0.000 1.365 179 R CB -1.341 28.978 30.300 0.031 0.000 1.658 179 R HN 0.570 nan 8.270 nan 0.000 0.354 180 A N 1.750 124.538 122.820 -0.053 0.000 2.245 180 A HA -0.075 4.245 4.320 0.000 0.000 0.217 180 A C 0.201 177.620 177.584 -0.275 0.000 1.171 180 A CA 1.232 53.264 52.037 -0.008 0.000 0.688 180 A CB -0.577 18.484 19.000 0.103 0.000 0.781 180 A HN 0.601 nan 8.150 nan 0.000 0.479 181 N N -0.762 117.809 118.700 -0.216 0.000 2.601 181 N HA -0.171 4.569 4.740 0.000 0.000 0.298 181 N C -0.554 174.728 175.510 -0.381 0.000 1.227 181 N CA 1.622 54.521 53.050 -0.252 0.000 0.732 181 N CB -1.134 37.212 38.487 -0.234 0.000 0.964 181 N HN 0.648 nan 8.380 nan 0.000 0.549 182 I N -0.535 119.897 120.570 -0.231 0.000 3.174 182 I HA 0.361 4.531 4.170 0.000 0.000 0.313 182 I C -0.237 175.847 176.117 -0.054 0.000 1.155 182 I CA -0.994 60.198 61.300 -0.181 0.000 0.977 182 I CB 2.153 40.109 38.000 -0.073 0.000 1.248 182 I HN 0.039 nan 8.210 nan 0.000 0.453 183 D N 1.774 122.170 120.400 -0.006 0.000 2.344 183 D HA 0.307 4.947 4.640 0.000 0.000 0.239 183 D C -1.588 174.739 176.300 0.045 0.000 1.064 183 D CA -0.140 53.862 54.000 0.002 0.000 0.829 183 D CB 1.102 41.882 40.800 -0.032 0.000 1.129 183 D HN 0.345 nan 8.370 nan 0.000 0.506 184 Y N 2.798 123.037 120.300 -0.102 0.000 2.393 184 Y HA 0.722 5.272 4.550 0.000 0.000 0.341 184 Y C -0.599 175.154 175.900 -0.244 0.000 0.988 184 Y CA -0.699 57.248 58.100 -0.255 0.000 1.078 184 Y CB 1.815 40.150 38.460 -0.209 0.000 1.203 184 Y HN 0.416 nan 8.280 nan 0.000 0.453 185 G N 4.396 112.572 108.800 -1.040 0.000 2.690 185 G HA2 0.565 4.525 3.960 0.000 0.000 0.293 185 G HA3 0.565 4.525 3.960 0.000 0.000 0.293 185 G C -2.379 172.185 174.900 -0.560 0.000 1.399 185 G CA -0.840 43.686 45.100 -0.956 0.000 0.890 185 G HN 0.904 nan 8.290 nan 0.000 0.485 186 F N 0.357 120.041 119.950 -0.443 0.000 2.613 186 F HA 0.899 5.426 4.527 0.000 0.000 0.310 186 F C -0.542 175.171 175.800 -0.144 0.000 1.085 186 F CA -1.394 56.509 58.000 -0.161 0.000 0.945 186 F CB 1.823 40.819 39.000 -0.006 0.000 1.298 186 F HN 0.864 nan 8.300 nan 0.000 0.455 187 A N 5.145 127.551 122.820 -0.690 0.000 2.401 187 A HA 0.652 4.972 4.320 0.000 0.000 0.310 187 A C -1.076 176.338 177.584 -0.283 0.000 1.075 187 A CA -0.916 50.680 52.037 -0.736 0.000 0.746 187 A CB 1.400 20.191 19.000 -0.348 0.000 1.277 187 A HN 1.133 nan 8.150 nan 0.000 0.425 188 L N 1.109 122.199 121.223 -0.222 0.000 2.444 188 L HA 0.512 4.852 4.340 0.000 0.000 0.251 188 L C 0.356 177.249 176.870 0.038 0.000 1.247 188 L CA 0.829 55.732 54.840 0.105 0.000 0.825 188 L CB 1.113 43.190 42.059 0.030 0.000 1.129 188 L HN 1.028 nan 8.230 nan 0.000 0.527 189 A N 2.092 124.940 122.820 0.046 0.000 3.317 189 A HA 0.316 4.636 4.320 0.000 0.000 0.307 189 A C 1.062 178.631 177.584 -0.024 0.000 1.003 189 A CA -0.621 51.408 52.037 -0.014 0.000 0.882 189 A CB 0.228 19.220 19.000 -0.013 0.000 1.136 189 A HN 0.819 nan 8.150 nan 0.000 0.488 190 R N 1.153 121.642 120.500 -0.019 0.000 2.196 190 R HA -0.168 4.172 4.340 0.000 0.000 0.244 190 R C 1.226 177.532 176.300 0.010 0.000 1.121 190 R CA 2.164 58.266 56.100 0.004 0.000 0.930 190 R CB -1.647 28.658 30.300 0.007 0.000 0.890 190 R HN 0.989 nan 8.270 nan 0.000 0.435 191 T N -0.361 114.169 114.554 -0.039 0.000 2.481 191 T HA -0.168 4.182 4.350 0.000 0.000 0.199 191 T C 0.711 175.531 174.700 0.201 0.000 1.014 191 T CA 0.830 62.935 62.100 0.007 0.000 1.179 191 T CB -0.088 68.564 68.868 -0.359 0.000 0.990 191 T HN 0.359 nan 8.240 nan 0.000 0.431 192 T N 3.210 117.928 114.554 0.273 0.000 3.423 192 T HA -0.040 4.310 4.350 0.000 0.000 0.266 192 T C 0.883 175.743 174.700 0.266 0.000 1.208 192 T CA 0.952 63.179 62.100 0.212 0.000 1.017 192 T CB -0.882 68.058 68.868 0.121 0.000 0.916 192 T HN 0.824 nan 8.240 nan 0.000 0.572 193 Y N 0.688 120.996 120.300 0.014 0.000 2.490 193 Y HA 0.318 4.868 4.550 0.000 0.000 0.285 193 Y C 2.048 177.957 175.900 0.015 0.000 1.117 193 Y CA -0.386 57.722 58.100 0.014 0.000 1.262 193 Y CB 0.266 38.734 38.460 0.013 0.000 1.043 193 Y HN 0.469 nan 8.280 nan 0.000 0.553 194 G N 0.246 109.165 108.800 0.199 0.000 2.456 194 G HA2 -0.201 3.759 3.960 0.000 0.000 0.204 194 G HA3 -0.201 3.759 3.960 0.000 0.000 0.204 194 G C -1.007 173.943 174.900 0.083 0.000 1.193 194 G CA -0.531 44.635 45.100 0.111 0.000 1.220 194 G HN 0.236 nan 8.290 nan 0.000 0.565 195 V N 0.199 120.154 119.914 0.068 0.000 2.348 195 V HA 0.716 4.836 4.120 0.000 0.000 0.270 195 V C 0.601 176.725 176.094 0.050 0.000 1.037 195 V CA -0.030 62.303 62.300 0.054 0.000 0.872 195 V CB 0.413 32.263 31.823 0.044 0.000 1.002 195 V HN 1.345 nan 8.190 nan 0.000 0.464 196 L N 2.874 124.118 121.223 0.035 0.000 2.678 196 L HA 0.756 5.096 4.340 0.000 0.000 0.250 196 L C 0.744 177.635 176.870 0.035 0.000 1.455 196 L CA -0.556 54.297 54.840 0.021 0.000 0.823 196 L CB 0.319 42.358 42.059 -0.033 0.000 1.107 196 L HN 0.669 nan 8.230 nan 0.000 0.514 197 G N 1.006 109.853 108.800 0.078 0.000 2.583 197 G HA2 0.286 4.247 3.960 0.000 0.000 0.230 197 G HA3 0.286 4.247 3.960 0.000 0.000 0.230 197 G C 0.044 175.039 174.900 0.159 0.000 1.249 197 G CA 0.554 45.749 45.100 0.158 0.000 0.857 197 G HN 0.659 nan 8.290 nan 0.000 0.569 198 V N -0.856 119.201 119.914 0.238 0.000 2.914 198 V HA 0.969 5.089 4.120 0.000 0.000 0.314 198 V C -0.505 175.730 176.094 0.236 0.000 1.084 198 V CA -1.295 61.108 62.300 0.171 0.000 0.963 198 V CB 2.144 34.004 31.823 0.062 0.000 1.025 198 V HN 0.857 nan 8.190 nan 0.000 0.432 199 K N 2.241 122.771 120.400 0.217 0.000 2.527 199 K HA 0.905 5.225 4.320 0.000 0.000 0.260 199 K C -1.170 175.572 176.600 0.237 0.000 0.937 199 K CA -0.304 56.120 56.287 0.228 0.000 0.826 199 K CB 2.491 35.233 32.500 0.404 0.000 1.359 199 K HN 1.343 nan 8.250 nan 0.000 0.434 200 A N 1.756 124.581 122.820 0.008 0.000 2.547 200 A HA 0.702 5.022 4.320 0.000 0.000 0.297 200 A C -2.105 175.467 177.584 -0.020 0.000 1.056 200 A CA -0.726 51.426 52.037 0.192 0.000 0.688 200 A CB 0.912 19.974 19.000 0.103 0.000 1.282 200 A HN 0.547 nan 8.150 nan 0.000 0.400 201 Y N 1.087 121.479 120.300 0.154 0.000 2.346 201 Y HA 0.604 5.154 4.550 0.000 0.000 0.332 201 Y C -0.240 175.734 175.900 0.124 0.000 0.985 201 Y CA -1.410 56.784 58.100 0.156 0.000 1.112 201 Y CB 1.250 39.812 38.460 0.171 0.000 1.170 201 Y HN 0.530 nan 8.280 nan 0.000 0.447 202 I N 4.036 124.732 120.570 0.209 0.000 2.336 202 I HA 0.235 4.405 4.170 0.000 0.000 0.292 202 I C -0.545 175.665 176.117 0.155 0.000 0.991 202 I CA -0.776 60.621 61.300 0.162 0.000 1.227 202 I CB 1.046 39.095 38.000 0.082 0.000 1.366 202 I HN 0.468 nan 8.210 nan 0.000 0.466 203 F N 7.353 127.340 119.950 0.061 0.000 2.467 203 F HA 0.295 4.822 4.527 0.000 0.000 0.362 203 F C 0.182 175.994 175.800 0.020 0.000 1.090 203 F CA -0.364 57.656 58.000 0.033 0.000 1.202 203 F CB 0.540 39.552 39.000 0.020 0.000 1.113 203 F HN 0.280 nan 8.300 nan 0.000 0.541 204 L N 7.705 128.538 121.223 -0.652 0.000 2.783 204 L HA 0.389 4.729 4.340 0.000 0.000 0.235 204 L C 1.102 177.671 176.870 -0.501 0.000 1.260 204 L CA -0.306 54.291 54.840 -0.405 0.000 1.184 204 L CB -0.889 41.002 42.059 -0.279 0.000 1.472 204 L HN 0.962 nan 8.230 nan 0.000 0.426 205 G N 1.143 109.760 108.800 -0.304 0.000 2.578 205 G HA2 -0.338 3.622 3.960 0.000 0.000 0.313 205 G HA3 -0.338 3.622 3.960 0.000 0.000 0.313 205 G C 0.565 175.378 174.900 -0.145 0.000 1.324 205 G CA 0.890 46.005 45.100 0.025 0.000 0.955 205 G HN 0.676 nan 8.290 nan 0.000 0.541 206 E N -4.054 116.150 120.200 0.006 0.000 1.129 206 E HA -0.124 4.226 4.350 0.000 0.000 0.207 206 E C 1.274 177.901 176.600 0.044 0.000 1.044 206 E CA 0.837 57.236 56.400 -0.001 0.000 0.923 206 E CB -1.029 28.696 29.700 0.042 0.000 4.876 206 E HN 0.968 nan 8.360 nan 0.000 0.599 207 V N 0.000 119.962 119.914 0.081 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.335 62.300 0.058 0.000 1.235 207 V CB 0.000 31.858 31.823 0.059 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556