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 2ddo_1_A DATA FIRST_RESID 10 DATA SEQUENCE KSRALQADIV AVQSQVVYGS VGNSIAVPAI KQNGLNVFAV PTVLLSNTPH DATA SEQUENCE YDTFYGGAIP DEWFSGYLRA LQERDALRQL RAVTTGYMGT ASQIKILAEW DATA SEQUENCE LTALRKDHPD LLIMVDPVIG DIDSGIYVKP DLPEAYRQYL LPLAQGITPN DATA SEQUENCE IFELEILTGK NCRDLDSAIA AAKSLLSDTL KWVVVTSXXX XXXXXEMQVV DATA SEQUENCE VVTADSVNVI SHSRVKTDLK GTGDLFCAQL ISGLLKGKAL TDAVHRAGLR DATA SEQUENCE VLEVMRYTQQ HESDELILPP L 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.610 176.600 0.017 0.000 0.988 10 K CA 0.000 56.295 56.287 0.014 0.000 0.838 10 K CB 0.000 32.508 32.500 0.013 0.000 1.064 11 S N 0.622 116.336 115.700 0.024 0.000 2.593 11 S HA 0.554 5.023 4.470 -0.002 0.000 0.297 11 S C 0.381 174.999 174.600 0.030 0.000 1.112 11 S CA -0.438 57.778 58.200 0.028 0.000 1.043 11 S CB 1.087 64.310 63.200 0.038 0.000 1.054 11 S HN 0.548 nan 8.310 nan 0.000 0.516 12 R N 1.222 121.739 120.500 0.028 0.000 2.365 12 R HA 0.361 4.700 4.340 -0.002 0.000 0.223 12 R C 0.620 176.942 176.300 0.037 0.000 0.899 12 R CA 0.050 56.167 56.100 0.028 0.000 1.059 12 R CB 0.249 30.561 30.300 0.021 0.000 1.086 12 R HN 0.601 nan 8.270 nan 0.000 0.522 13 A N 1.480 124.326 122.820 0.043 0.000 2.386 13 A HA 0.269 4.587 4.320 -0.002 0.000 0.248 13 A C 0.281 177.921 177.584 0.094 0.000 1.082 13 A CA -0.392 51.678 52.037 0.055 0.000 0.789 13 A CB 0.224 19.249 19.000 0.043 0.000 1.025 13 A HN 0.163 nan 8.150 nan 0.000 0.490 14 L N 1.291 122.593 121.223 0.132 0.000 2.499 14 L HA 0.109 4.448 4.340 -0.002 0.000 0.281 14 L C 0.420 177.470 176.870 0.300 0.000 1.234 14 L CA 0.039 55.004 54.840 0.208 0.000 0.839 14 L CB 0.028 42.266 42.059 0.299 0.000 1.104 14 L HN 0.658 nan 8.230 nan 0.000 0.500 15 Q N 1.298 121.228 119.800 0.217 0.000 2.413 15 Q HA 0.804 5.143 4.340 -0.002 0.000 0.276 15 Q C -1.094 174.904 176.000 -0.002 0.000 1.099 15 Q CA -0.731 55.190 55.803 0.197 0.000 0.814 15 Q CB 2.508 31.313 28.738 0.112 0.000 1.379 15 Q HN 0.705 nan 8.270 nan 0.000 0.436 16 A N 0.849 123.669 122.820 0.000 0.000 2.486 16 A HA 0.494 4.813 4.320 -0.002 0.000 0.300 16 A C -0.234 177.325 177.584 -0.042 0.000 1.048 16 A CA -0.548 51.358 52.037 -0.219 0.000 0.696 16 A CB 1.019 19.629 19.000 -0.650 0.000 1.278 16 A HN 0.682 nan 8.150 nan 0.000 0.405 17 D N 0.762 121.127 120.400 -0.058 0.000 2.213 17 D HA 0.090 4.729 4.640 -0.002 0.000 0.205 17 D C 0.395 176.701 176.300 0.009 0.000 0.961 17 D CA 1.433 55.428 54.000 -0.008 0.000 0.853 17 D CB 0.357 41.147 40.800 -0.016 0.000 0.967 17 D HN 0.552 nan 8.370 nan 0.000 0.496 18 I N 0.474 121.039 120.570 -0.009 0.000 2.892 18 I HA 0.279 4.448 4.170 -0.002 0.000 0.306 18 I C -0.762 175.396 176.117 0.067 0.000 1.078 18 I CA -0.983 60.336 61.300 0.031 0.000 1.032 18 I CB 3.191 41.202 38.000 0.018 0.000 1.229 18 I HN -0.387 nan 8.210 nan 0.000 0.435 19 V N 3.483 123.476 119.914 0.132 0.000 2.447 19 V HA 0.548 4.666 4.120 -0.002 0.000 0.292 19 V C -0.180 176.013 176.094 0.166 0.000 1.021 19 V CA -0.552 61.867 62.300 0.199 0.000 0.850 19 V CB 1.596 33.611 31.823 0.320 0.000 1.005 19 V HN 0.809 nan 8.190 nan 0.000 0.426 20 A N 5.044 127.945 122.820 0.134 0.000 2.253 20 A HA 0.760 5.079 4.320 -0.002 0.000 0.316 20 A C -0.516 177.151 177.584 0.137 0.000 1.327 20 A CA -0.410 51.704 52.037 0.128 0.000 0.917 20 A CB 0.918 19.978 19.000 0.101 0.000 1.162 20 A HN 0.683 nan 8.150 nan 0.000 0.535 21 V N 5.239 125.252 119.914 0.164 0.000 2.294 21 V HA 0.497 4.616 4.120 -0.002 0.000 0.272 21 V C 0.139 176.367 176.094 0.223 0.000 1.027 21 V CA -0.032 62.384 62.300 0.193 0.000 0.823 21 V CB -0.016 31.935 31.823 0.212 0.000 1.030 21 V HN 1.114 nan 8.190 nan 0.000 0.457 22 Q N 3.059 122.992 119.800 0.221 0.000 2.832 22 Q HA 0.488 4.826 4.340 -0.002 0.000 0.329 22 Q C -0.602 175.539 176.000 0.234 0.000 0.816 22 Q CA -0.915 55.025 55.803 0.229 0.000 0.804 22 Q CB 1.499 30.367 28.738 0.217 0.000 1.376 22 Q HN 0.498 nan 8.270 nan 0.000 0.503 23 S N -0.032 115.832 115.700 0.274 0.000 2.576 23 S HA 0.216 4.684 4.470 -0.002 0.000 0.272 23 S C -0.249 174.447 174.600 0.160 0.000 1.352 23 S CA -0.340 58.010 58.200 0.250 0.000 1.021 23 S CB 0.894 64.251 63.200 0.260 0.000 0.887 23 S HN 0.589 nan 8.310 nan 0.000 0.542 24 Q N 0.281 120.166 119.800 0.141 0.000 2.289 24 Q HA 0.573 4.912 4.340 -0.002 0.000 0.270 24 Q C -1.596 174.463 176.000 0.099 0.000 1.038 24 Q CA -0.912 54.956 55.803 0.107 0.000 0.812 24 Q CB 2.040 30.843 28.738 0.110 0.000 1.300 24 Q HN 0.872 nan 8.270 nan 0.000 0.427 25 V N 0.572 120.531 119.914 0.075 0.000 2.735 25 V HA 0.477 4.596 4.120 -0.002 0.000 0.310 25 V C 0.556 176.700 176.094 0.082 0.000 1.061 25 V CA -0.743 61.608 62.300 0.085 0.000 0.913 25 V CB 1.460 33.325 31.823 0.070 0.000 1.005 25 V HN 0.683 nan 8.190 nan 0.000 0.428 26 V N 2.315 122.297 119.914 0.113 0.000 2.358 26 V HA -0.083 4.036 4.120 -0.002 0.000 0.246 26 V C 0.671 176.848 176.094 0.139 0.000 1.047 26 V CA 2.157 64.526 62.300 0.114 0.000 1.035 26 V CB -0.613 31.285 31.823 0.124 0.000 0.658 26 V HN 0.930 nan 8.190 nan 0.000 0.452 27 Y N -0.329 119.981 120.300 0.016 0.000 2.350 27 Y HA 0.648 5.198 4.550 -0.001 0.000 0.338 27 Y C 0.019 175.917 175.900 -0.002 0.000 0.961 27 Y CA -0.038 58.058 58.100 -0.007 0.000 1.100 27 Y CB 1.381 39.815 38.460 -0.044 0.000 1.179 27 Y HN 0.241 nan 8.280 nan 0.000 0.454 28 G N 2.286 110.684 108.800 -0.671 0.000 2.357 28 G HA2 0.067 4.026 3.960 -0.002 0.000 0.643 28 G HA3 0.067 4.026 3.960 -0.002 0.000 0.643 28 G C -1.256 173.511 174.900 -0.221 0.000 1.358 28 G CA -0.595 44.248 45.100 -0.429 0.000 0.986 28 G HN 0.655 nan 8.290 nan 0.000 0.620 29 S N 0.315 115.928 115.700 -0.145 0.000 2.312 29 S HA 0.548 5.017 4.470 -0.002 0.000 0.211 29 S C 0.388 174.962 174.600 -0.043 0.000 1.315 29 S CA 0.169 58.317 58.200 -0.086 0.000 1.267 29 S CB 0.171 63.321 63.200 -0.083 0.000 1.072 29 S HN 1.777 nan 8.310 nan 0.000 0.490 30 V N -2.027 117.870 119.914 -0.028 0.000 3.126 30 V HA 1.047 5.166 4.120 -0.002 0.000 0.314 30 V C 0.711 176.818 176.094 0.021 0.000 1.138 30 V CA -0.123 62.171 62.300 -0.009 0.000 1.034 30 V CB 0.607 32.412 31.823 -0.031 0.000 1.075 30 V HN 0.658 nan 8.190 nan 0.000 0.442 31 G N 1.725 110.554 108.800 0.049 0.000 2.574 31 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.282 31 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.282 31 G C 0.542 175.489 174.900 0.078 0.000 1.257 31 G CA 0.780 45.933 45.100 0.088 0.000 0.956 31 G HN 1.098 nan 8.290 nan 0.000 0.560 32 N N 0.592 119.344 118.700 0.087 0.000 2.519 32 N HA -0.050 4.689 4.740 -0.002 0.000 0.186 32 N C 2.426 177.962 175.510 0.043 0.000 1.062 32 N CA 1.304 54.395 53.050 0.069 0.000 0.910 32 N CB -0.214 38.318 38.487 0.075 0.000 0.958 32 N HN 0.423 nan 8.380 nan 0.000 0.445 33 S N 0.629 116.351 115.700 0.036 0.000 2.402 33 S HA -0.059 4.410 4.470 -0.002 0.000 0.229 33 S C 1.765 176.365 174.600 -0.000 0.000 1.021 33 S CA 0.516 58.723 58.200 0.012 0.000 0.974 33 S CB 0.157 63.356 63.200 -0.001 0.000 0.800 33 S HN 0.287 nan 8.310 nan 0.000 0.484 34 I N 0.616 121.191 120.570 0.008 0.000 3.616 34 I HA 0.336 4.505 4.170 -0.002 0.000 0.296 34 I C 2.011 178.137 176.117 0.015 0.000 1.226 34 I CA 0.442 61.744 61.300 0.004 0.000 1.394 34 I CB -0.523 37.480 38.000 0.005 0.000 1.171 34 I HN 0.115 nan 8.210 nan 0.000 0.442 35 A N 0.085 122.923 122.820 0.031 0.000 1.898 35 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 35 A C 2.270 179.866 177.584 0.019 0.000 1.181 35 A CA 2.063 54.121 52.037 0.035 0.000 0.620 35 A CB -1.115 17.920 19.000 0.059 0.000 0.819 35 A HN 0.268 nan 8.150 nan 0.000 0.442 36 V N 1.290 121.213 119.914 0.017 0.000 2.261 36 V HA -0.157 3.962 4.120 -0.002 0.000 0.246 36 V C 0.048 176.136 176.094 -0.011 0.000 1.047 36 V CA 2.385 64.686 62.300 0.001 0.000 1.015 36 V CB -1.636 30.189 31.823 0.003 0.000 0.642 36 V HN 0.480 nan 8.190 nan 0.000 0.446 37 P HA -0.176 nan 4.420 nan 0.000 0.218 37 P C 1.570 178.860 177.300 -0.016 0.000 1.148 37 P CA 2.255 65.347 63.100 -0.014 0.000 0.822 37 P CB -0.015 31.678 31.700 -0.012 0.000 0.784 38 A N 0.205 123.018 122.820 -0.011 0.000 1.898 38 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 38 A C 2.389 179.960 177.584 -0.022 0.000 1.181 38 A CA 1.242 53.270 52.037 -0.014 0.000 0.620 38 A CB -1.483 17.515 19.000 -0.005 0.000 0.819 38 A HN 0.119 nan 8.150 nan 0.000 0.442 39 I N -0.561 119.998 120.570 -0.019 0.000 2.361 39 I HA -0.230 3.939 4.170 -0.002 0.000 0.251 39 I C 2.282 178.377 176.117 -0.036 0.000 1.133 39 I CA 1.043 62.326 61.300 -0.027 0.000 1.413 39 I CB -0.237 37.748 38.000 -0.025 0.000 1.073 39 I HN 0.187 nan 8.210 nan 0.000 0.424 40 K N 0.827 121.206 120.400 -0.036 0.000 2.026 40 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 40 K C 1.998 178.577 176.600 -0.036 0.000 1.048 40 K CA 1.423 57.687 56.287 -0.039 0.000 0.929 40 K CB -0.585 31.894 32.500 -0.035 0.000 0.713 40 K HN 0.446 nan 8.250 nan 0.000 0.439 41 Q N 0.631 120.411 119.800 -0.033 0.000 2.248 41 Q HA -0.113 4.226 4.340 -0.002 0.000 0.208 41 Q C 1.097 177.074 176.000 -0.037 0.000 0.984 41 Q CA 0.981 56.764 55.803 -0.035 0.000 0.875 41 Q CB -0.093 28.623 28.738 -0.036 0.000 0.910 41 Q HN 0.297 nan 8.270 nan 0.000 0.433 42 N N -0.447 118.230 118.700 -0.038 0.000 2.314 42 N HA 0.046 4.784 4.740 -0.002 0.000 0.200 42 N C 0.219 175.707 175.510 -0.037 0.000 1.135 42 N CA 0.786 53.813 53.050 -0.039 0.000 0.835 42 N CB 0.939 39.402 38.487 -0.041 0.000 0.989 42 N HN 0.300 nan 8.380 nan 0.000 0.478 43 G N 1.252 110.031 108.800 -0.036 0.000 2.338 43 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.296 43 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.296 43 G C -0.334 174.543 174.900 -0.039 0.000 1.040 43 G CA 0.226 45.305 45.100 -0.035 0.000 1.004 43 G HN 0.280 nan 8.290 nan 0.000 0.509 44 L N -0.544 120.651 121.223 -0.046 0.000 2.388 44 L HA 0.533 4.872 4.340 -0.002 0.000 0.264 44 L C -0.120 176.702 176.870 -0.081 0.000 0.998 44 L CA -1.339 53.468 54.840 -0.054 0.000 0.817 44 L CB 1.811 43.843 42.059 -0.045 0.000 1.338 44 L HN 0.039 nan 8.230 nan 0.000 0.414 45 N N 0.949 119.584 118.700 -0.110 0.000 2.487 45 N HA 0.617 5.356 4.740 -0.002 0.000 0.292 45 N C -1.173 174.189 175.510 -0.247 0.000 1.108 45 N CA -0.254 52.682 53.050 -0.190 0.000 0.956 45 N CB 2.900 41.253 38.487 -0.224 0.000 1.176 45 N HN 0.289 nan 8.380 nan 0.000 0.484 46 V N 1.877 121.588 119.914 -0.339 0.000 3.012 46 V HA 0.553 4.672 4.120 -0.002 0.000 0.307 46 V C -1.786 174.067 176.094 -0.402 0.000 1.166 46 V CA -0.714 61.411 62.300 -0.293 0.000 0.974 46 V CB 1.677 33.435 31.823 -0.108 0.000 1.040 46 V HN 0.534 nan 8.190 nan 0.000 0.428 47 F N 4.573 124.536 119.950 0.023 0.000 2.444 47 F HA 0.807 5.332 4.527 -0.002 0.000 0.342 47 F C 0.600 176.398 175.800 -0.003 0.000 1.121 47 F CA -0.415 57.587 58.000 0.002 0.000 0.997 47 F CB 2.060 41.064 39.000 0.006 0.000 1.130 47 F HN 0.701 nan 8.300 nan 0.000 0.454 48 A N 3.724 126.638 122.820 0.155 0.000 2.260 48 A HA 0.674 4.993 4.320 -0.002 0.000 0.308 48 A C -0.894 176.710 177.584 0.034 0.000 1.254 48 A CA -0.552 51.536 52.037 0.085 0.000 0.874 48 A CB 0.575 19.611 19.000 0.060 0.000 1.153 48 A HN 0.542 nan 8.150 nan 0.000 0.527 49 V N 6.466 126.405 119.914 0.042 0.000 2.311 49 V HA 0.332 4.450 4.120 -0.002 0.000 0.275 49 V C -2.103 174.092 176.094 0.168 0.000 1.022 49 V CA -1.483 60.827 62.300 0.016 0.000 0.830 49 V CB 1.363 33.132 31.823 -0.090 0.000 1.012 49 V HN 0.835 nan 8.190 nan 0.000 0.452 50 P HA 0.181 nan 4.420 nan 0.000 0.280 50 P C 0.623 178.166 177.300 0.405 0.000 1.244 50 P CA -0.051 63.206 63.100 0.262 0.000 0.784 50 P CB 1.560 33.379 31.700 0.198 0.000 0.913 51 T N -0.119 114.614 114.554 0.299 0.000 3.039 51 T HA 0.179 4.528 4.350 -0.002 0.000 0.250 51 T C 0.858 175.614 174.700 0.092 0.000 1.052 51 T CA 0.398 62.575 62.100 0.130 0.000 1.125 51 T CB -0.310 68.554 68.868 -0.006 0.000 0.908 51 T HN 0.402 nan 8.240 nan 0.000 0.473 52 V N -1.144 118.876 119.914 0.177 0.000 2.971 52 V HA 0.827 4.946 4.120 -0.002 0.000 0.309 52 V C -1.503 174.705 176.094 0.190 0.000 1.130 52 V CA -1.516 60.889 62.300 0.176 0.000 0.964 52 V CB 2.106 34.069 31.823 0.233 0.000 1.029 52 V HN 0.165 nan 8.190 nan 0.000 0.427 53 L N 4.504 125.833 121.223 0.177 0.000 2.457 53 L HA 0.629 4.968 4.340 -0.002 0.000 0.252 53 L C -0.631 176.341 176.870 0.169 0.000 1.132 53 L CA 0.032 54.976 54.840 0.173 0.000 0.938 53 L CB 0.440 42.612 42.059 0.189 0.000 1.246 53 L HN 0.766 nan 8.230 nan 0.000 0.476 54 L N 1.069 122.390 121.223 0.163 0.000 2.431 54 L HA 0.486 4.824 4.340 -0.002 0.000 0.260 54 L C 1.563 178.545 176.870 0.187 0.000 1.098 54 L CA -0.080 54.871 54.840 0.186 0.000 0.800 54 L CB 1.362 43.514 42.059 0.154 0.000 1.210 54 L HN 0.636 nan 8.230 nan 0.000 0.465 55 S N -0.114 115.726 115.700 0.233 0.000 2.345 55 S HA -0.005 4.464 4.470 -0.002 0.000 0.219 55 S C 0.479 175.195 174.600 0.194 0.000 1.031 55 S CA 0.423 58.759 58.200 0.226 0.000 0.984 55 S CB -0.349 63.049 63.200 0.330 0.000 0.874 55 S HN 0.850 nan 8.310 nan 0.000 0.451 56 N N 0.518 119.328 118.700 0.184 0.000 3.204 56 N HA 0.232 4.971 4.740 -0.002 0.000 0.285 56 N C -1.340 174.278 175.510 0.179 0.000 1.536 56 N CA -0.421 52.728 53.050 0.165 0.000 0.832 56 N CB 0.836 39.323 38.487 -0.000 0.000 1.645 56 N HN 0.289 nan 8.380 nan 0.000 0.586 57 T N -2.200 112.520 114.554 0.278 0.000 2.919 57 T HA 0.236 4.585 4.350 -0.002 0.000 0.302 57 T C -1.972 172.830 174.700 0.170 0.000 1.031 57 T CA -1.037 61.185 62.100 0.203 0.000 1.127 57 T CB 1.012 70.032 68.868 0.255 0.000 0.952 57 T HN 0.237 nan 8.240 nan 0.000 0.540 58 P HA -0.049 nan 4.420 nan 0.000 0.234 58 P C 0.469 177.570 177.300 -0.332 0.000 1.162 58 P CA 0.783 63.536 63.100 -0.578 0.000 0.759 58 P CB -0.207 30.947 31.700 -0.910 0.000 0.813 59 H N -3.480 115.487 119.070 -0.171 0.000 2.556 59 H HA 0.074 4.629 4.556 -0.001 0.000 0.268 59 H C 0.238 175.411 175.328 -0.259 0.000 0.996 59 H CA 0.424 56.331 56.048 -0.235 0.000 1.157 59 H CB -0.682 28.887 29.762 -0.321 0.000 1.355 59 H HN 0.252 nan 8.280 nan 0.000 0.597 60 Y N -0.422 119.916 120.300 0.063 0.000 2.596 60 Y HA 0.115 4.664 4.550 -0.002 0.000 0.326 60 Y C 1.286 177.230 175.900 0.074 0.000 1.167 60 Y CA -1.072 57.073 58.100 0.075 0.000 1.246 60 Y CB 0.972 39.488 38.460 0.093 0.000 1.347 60 Y HN -0.072 nan 8.280 nan 0.000 0.515 61 D N -0.265 120.285 120.400 0.251 0.000 2.117 61 D HA -0.083 4.556 4.640 -0.002 0.000 0.197 61 D C 0.540 176.911 176.300 0.117 0.000 0.987 61 D CA 1.751 55.836 54.000 0.141 0.000 0.829 61 D CB -0.261 40.602 40.800 0.106 0.000 0.961 61 D HN 0.573 nan 8.370 nan 0.000 0.460 62 T N -1.903 112.719 114.554 0.114 0.000 2.924 62 T HA 0.638 4.987 4.350 -0.002 0.000 0.291 62 T C -0.497 174.164 174.700 -0.065 0.000 1.045 62 T CA -1.079 60.975 62.100 -0.075 0.000 1.015 62 T CB 2.086 70.937 68.868 -0.027 0.000 1.103 62 T HN 0.118 nan 8.240 nan 0.000 0.496 63 F N -0.914 118.629 119.950 -0.678 0.000 2.690 63 F HA 0.706 5.233 4.527 0.001 0.000 0.311 63 F C -2.568 172.688 175.800 -0.906 0.000 1.111 63 F CA -1.696 55.973 58.000 -0.551 0.000 1.003 63 F CB 0.674 39.559 39.000 -0.192 0.000 1.283 63 F HN 0.683 nan 8.300 nan 0.000 0.442 64 Y N 1.607 121.975 120.300 0.113 0.000 2.581 64 Y HA 0.920 5.468 4.550 -0.004 0.000 0.345 64 Y C 0.562 176.544 175.900 0.136 0.000 1.036 64 Y CA -1.024 57.092 58.100 0.026 0.000 1.042 64 Y CB 2.037 40.485 38.460 -0.019 0.000 1.289 64 Y HN 1.341 nan 8.280 nan 0.000 0.471 65 G N -0.561 108.389 108.800 0.250 0.000 2.422 65 G HA2 0.443 4.402 3.960 -0.002 0.000 0.607 65 G HA3 0.443 4.402 3.960 -0.002 0.000 0.607 65 G C -0.474 174.532 174.900 0.176 0.000 1.270 65 G CA -0.097 45.122 45.100 0.199 0.000 0.992 65 G HN 1.563 nan 8.290 nan 0.000 0.499 66 G N -1.638 107.249 108.800 0.145 0.000 2.500 66 G HA2 0.854 4.813 3.960 -0.002 0.000 0.299 66 G HA3 0.854 4.813 3.960 -0.002 0.000 0.299 66 G C -0.076 174.876 174.900 0.086 0.000 1.242 66 G CA 0.969 46.139 45.100 0.116 0.000 0.859 66 G HN 2.331 nan 8.290 nan 0.000 0.481 67 A N -0.186 122.652 122.820 0.030 0.000 2.388 67 A HA 0.582 4.901 4.320 -0.002 0.000 0.257 67 A C 0.316 177.867 177.584 -0.055 0.000 1.095 67 A CA -0.266 51.762 52.037 -0.016 0.000 0.791 67 A CB 0.020 18.975 19.000 -0.075 0.000 1.029 67 A HN 0.530 nan 8.150 nan 0.000 0.489 68 I N 2.767 123.326 120.570 -0.018 0.000 2.496 68 I HA 0.158 4.327 4.170 -0.002 0.000 0.285 68 I C -1.998 174.014 176.117 -0.175 0.000 1.080 68 I CA -2.029 59.270 61.300 -0.002 0.000 1.404 68 I CB 0.290 38.455 38.000 0.275 0.000 1.403 68 I HN 0.371 nan 8.210 nan 0.000 0.539 69 P HA -0.012 nan 4.420 nan 0.000 0.264 69 P C 0.314 177.464 177.300 -0.250 0.000 1.179 69 P CA 0.190 62.994 63.100 -0.493 0.000 0.763 69 P CB 0.630 31.711 31.700 -1.031 0.000 0.806 70 D N 1.410 121.706 120.400 -0.174 0.000 2.133 70 D HA -0.213 4.426 4.640 -0.002 0.000 0.195 70 D C 1.615 177.913 176.300 -0.003 0.000 0.997 70 D CA 1.397 55.357 54.000 -0.066 0.000 0.840 70 D CB -0.209 40.544 40.800 -0.079 0.000 0.947 70 D HN 0.601 nan 8.370 nan 0.000 0.452 71 E N -0.824 119.361 120.200 -0.024 0.000 2.106 71 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 71 E C 1.588 178.248 176.600 0.099 0.000 0.984 71 E CA 0.780 57.210 56.400 0.050 0.000 0.806 71 E CB -0.006 29.755 29.700 0.102 0.000 0.750 71 E HN 0.297 nan 8.360 nan 0.000 0.458 72 W N 0.143 121.299 121.300 -0.238 0.000 2.378 72 W HA -0.101 4.558 4.660 -0.002 0.000 0.313 72 W C 2.158 178.139 176.519 -0.897 0.000 1.197 72 W CA 0.466 57.484 57.345 -0.545 0.000 1.304 72 W CB -1.496 27.709 29.460 -0.426 0.000 1.148 72 W HN 0.146 nan 8.180 nan 0.000 0.494 73 F N 1.231 120.955 119.950 -0.377 0.000 2.091 73 F HA -0.305 4.221 4.527 -0.002 0.000 0.299 73 F C 2.785 178.436 175.800 -0.249 0.000 1.103 73 F CA 2.382 60.218 58.000 -0.275 0.000 1.228 73 F CB -1.020 37.908 39.000 -0.119 0.000 0.984 73 F HN -0.150 nan 8.300 nan 0.000 0.477 74 S N -0.126 115.513 115.700 -0.101 0.000 2.370 74 S HA -0.143 4.326 4.470 -0.002 0.000 0.226 74 S C 2.380 176.838 174.600 -0.236 0.000 1.033 74 S CA 1.621 59.727 58.200 -0.156 0.000 1.011 74 S CB -1.260 61.919 63.200 -0.035 0.000 0.852 74 S HN 0.559 nan 8.310 nan 0.000 0.457 75 G N -0.431 108.237 108.800 -0.220 0.000 2.421 75 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 75 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 75 G C 1.252 176.067 174.900 -0.142 0.000 1.171 75 G CA 0.878 45.874 45.100 -0.172 0.000 0.775 75 G HN 0.681 nan 8.290 nan 0.000 0.543 76 Y N -0.200 119.971 120.300 -0.215 0.000 2.139 76 Y HA -0.191 4.357 4.550 -0.002 0.000 0.282 76 Y C 2.781 178.438 175.900 -0.405 0.000 1.179 76 Y CA 0.193 58.128 58.100 -0.276 0.000 1.161 76 Y CB -0.172 38.122 38.460 -0.277 0.000 0.970 76 Y HN 0.100 nan 8.280 nan 0.000 0.511 77 L N -0.014 120.921 121.223 -0.480 0.000 2.044 77 L HA -0.160 4.178 4.340 -0.002 0.000 0.205 77 L C 2.463 179.141 176.870 -0.320 0.000 1.075 77 L CA 1.573 55.882 54.840 -0.885 0.000 0.747 77 L CB -1.090 39.960 42.059 -1.681 0.000 0.903 77 L HN 0.100 nan 8.230 nan 0.000 0.435 78 R N -0.302 120.103 120.500 -0.157 0.000 2.096 78 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 78 R C 2.184 178.510 176.300 0.043 0.000 1.127 78 R CA 1.338 57.471 56.100 0.056 0.000 0.968 78 R CB -0.192 30.120 30.300 0.020 0.000 0.861 78 R HN 0.324 nan 8.270 nan 0.000 0.440 79 A N 1.130 123.936 122.820 -0.023 0.000 1.902 79 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 79 A C 2.165 179.722 177.584 -0.044 0.000 1.181 79 A CA 1.322 53.340 52.037 -0.032 0.000 0.623 79 A CB -0.600 18.375 19.000 -0.041 0.000 0.818 79 A HN 0.373 nan 8.150 nan 0.000 0.443 80 L N -0.905 120.285 121.223 -0.056 0.000 2.187 80 L HA -0.278 4.061 4.340 -0.002 0.000 0.213 80 L C 2.820 179.718 176.870 0.047 0.000 1.100 80 L CA 1.537 56.335 54.840 -0.070 0.000 0.765 80 L CB -0.497 41.563 42.059 0.003 0.000 0.904 80 L HN 0.543 nan 8.230 nan 0.000 0.437 81 Q N -0.407 119.472 119.800 0.132 0.000 2.089 81 Q HA -0.128 4.211 4.340 -0.002 0.000 0.195 81 Q C 2.010 178.048 176.000 0.063 0.000 0.963 81 Q CA 0.945 56.824 55.803 0.125 0.000 0.834 81 Q CB 0.028 28.871 28.738 0.174 0.000 0.906 81 Q HN 0.506 nan 8.270 nan 0.000 0.452 82 E N 0.519 120.746 120.200 0.046 0.000 2.265 82 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 82 E C 1.798 178.402 176.600 0.006 0.000 0.996 82 E CA 0.603 57.017 56.400 0.023 0.000 0.832 82 E CB 0.043 29.751 29.700 0.014 0.000 0.756 82 E HN 0.029 nan 8.360 nan 0.000 0.491 83 R N 0.857 121.351 120.500 -0.010 0.000 2.246 83 R HA -0.026 4.313 4.340 -0.002 0.000 0.199 83 R C -0.208 176.088 176.300 -0.006 0.000 0.984 83 R CA 0.618 56.701 56.100 -0.028 0.000 1.015 83 R CB 0.031 30.281 30.300 -0.083 0.000 0.930 83 R HN 0.033 nan 8.270 nan 0.000 0.475 84 D N -1.765 118.644 120.400 0.016 0.000 2.705 84 D HA -0.199 4.440 4.640 -0.002 0.000 0.240 84 D C -0.449 175.884 176.300 0.056 0.000 1.137 84 D CA 0.825 54.850 54.000 0.041 0.000 0.677 84 D CB -1.005 39.815 40.800 0.034 0.000 1.049 84 D HN 0.303 nan 8.370 nan 0.000 0.427 85 A N 0.402 123.254 122.820 0.053 0.000 2.535 85 A HA 0.438 4.757 4.320 -0.002 0.000 0.273 85 A C 1.389 179.106 177.584 0.222 0.000 1.267 85 A CA -0.347 51.759 52.037 0.115 0.000 0.940 85 A CB 0.318 19.301 19.000 -0.028 0.000 1.101 85 A HN 0.373 nan 8.150 nan 0.000 0.521 86 L N -0.668 120.660 121.223 0.175 0.000 2.818 86 L HA 0.203 4.542 4.340 -0.002 0.000 0.243 86 L C 1.724 178.740 176.870 0.243 0.000 1.185 86 L CA -0.384 54.572 54.840 0.193 0.000 0.988 86 L CB -0.026 42.109 42.059 0.128 0.000 1.292 86 L HN 0.178 nan 8.230 nan 0.000 0.519 87 R N 0.743 121.354 120.500 0.185 0.000 2.152 87 R HA -0.067 4.271 4.340 -0.002 0.000 0.232 87 R C 1.159 177.546 176.300 0.145 0.000 1.117 87 R CA 1.009 57.197 56.100 0.146 0.000 0.981 87 R CB -0.024 30.332 30.300 0.093 0.000 0.870 87 R HN 0.544 nan 8.270 nan 0.000 0.451 88 Q N 0.336 120.222 119.800 0.143 0.000 2.179 88 Q HA 0.144 4.483 4.340 -0.002 0.000 0.213 88 Q C -0.107 175.957 176.000 0.107 0.000 0.833 88 Q CA -0.453 55.414 55.803 0.107 0.000 0.990 88 Q CB 0.375 29.156 28.738 0.072 0.000 1.132 88 Q HN 0.024 nan 8.270 nan 0.000 0.493 89 L N 1.893 123.196 121.223 0.133 0.000 2.559 89 L HA -0.049 4.290 4.340 -0.002 0.000 0.274 89 L C 0.787 177.693 176.870 0.060 0.000 1.205 89 L CA 1.100 55.968 54.840 0.048 0.000 0.907 89 L CB 0.269 42.240 42.059 -0.146 0.000 1.153 89 L HN 0.049 nan 8.230 nan 0.000 0.490 90 R N 3.341 123.866 120.500 0.041 0.000 2.517 90 R HA 0.598 4.937 4.340 -0.002 0.000 0.265 90 R C -0.492 175.835 176.300 0.045 0.000 0.921 90 R CA 0.289 56.420 56.100 0.052 0.000 1.054 90 R CB 0.690 31.019 30.300 0.048 0.000 1.340 90 R HN 0.688 nan 8.270 nan 0.000 0.551 91 A N 0.277 123.120 122.820 0.038 0.000 2.599 91 A HA 0.582 4.901 4.320 -0.002 0.000 0.294 91 A C -1.630 175.998 177.584 0.074 0.000 1.055 91 A CA -0.534 51.538 52.037 0.058 0.000 0.683 91 A CB 1.698 20.743 19.000 0.074 0.000 1.278 91 A HN -0.073 nan 8.150 nan 0.000 0.412 92 V N 1.770 121.743 119.914 0.098 0.000 2.569 92 V HA 0.687 4.806 4.120 -0.002 0.000 0.301 92 V C 0.054 176.238 176.094 0.150 0.000 1.044 92 V CA 0.042 62.430 62.300 0.147 0.000 0.874 92 V CB 1.891 33.828 31.823 0.190 0.000 1.002 92 V HN 1.295 nan 8.190 nan 0.000 0.424 93 T N 0.539 115.186 114.554 0.154 0.000 2.859 93 T HA 0.755 5.104 4.350 -0.002 0.000 0.281 93 T C -0.132 174.672 174.700 0.174 0.000 1.005 93 T CA -0.540 61.651 62.100 0.153 0.000 1.025 93 T CB 1.677 70.627 68.868 0.137 0.000 0.977 93 T HN 0.811 nan 8.240 nan 0.000 0.458 94 T N 0.160 114.822 114.554 0.180 0.000 2.824 94 T HA 0.783 5.132 4.350 -0.002 0.000 0.282 94 T C 0.453 175.277 174.700 0.207 0.000 0.993 94 T CA -0.464 61.759 62.100 0.206 0.000 0.967 94 T CB 1.549 70.555 68.868 0.230 0.000 0.960 94 T HN 0.979 nan 8.240 nan 0.000 0.441 95 G N 1.064 109.996 108.800 0.220 0.000 3.286 95 G HA2 0.431 4.390 3.960 -0.002 0.000 0.166 95 G HA3 0.431 4.390 3.960 -0.002 0.000 0.166 95 G C -1.015 174.052 174.900 0.277 0.000 1.155 95 G CA -1.063 44.179 45.100 0.237 0.000 0.871 95 G HN 0.785 nan 8.290 nan 0.000 0.637 96 Y N 2.230 122.631 120.300 0.169 0.000 2.852 96 Y HA 0.192 4.740 4.550 -0.002 0.000 0.343 96 Y C 0.582 176.563 175.900 0.135 0.000 1.280 96 Y CA 0.083 58.282 58.100 0.166 0.000 1.604 96 Y CB 0.047 38.592 38.460 0.141 0.000 1.216 96 Y HN 0.046 nan 8.280 nan 0.000 0.541 97 M N 4.543 123.965 119.600 -0.296 0.000 2.494 97 M HA 0.315 4.794 4.480 -0.002 0.000 0.300 97 M C 1.232 177.197 176.300 -0.558 0.000 1.189 97 M CA 0.030 55.141 55.300 -0.316 0.000 0.982 97 M CB 1.061 33.497 32.600 -0.273 0.000 1.534 97 M HN 0.760 nan 8.290 nan 0.000 0.488 98 G N 0.233 108.801 108.800 -0.386 0.000 2.641 98 G HA2 0.144 4.103 3.960 -0.002 0.000 0.207 98 G HA3 0.144 4.103 3.960 -0.002 0.000 0.207 98 G C 0.294 175.036 174.900 -0.262 0.000 1.137 98 G CA 0.511 45.432 45.100 -0.298 0.000 0.824 98 G HN 0.715 nan 8.290 nan 0.000 0.547 99 T N -3.923 110.450 114.554 -0.301 0.000 2.864 99 T HA 0.641 4.990 4.350 -0.002 0.000 0.299 99 T C 1.055 175.591 174.700 -0.274 0.000 1.166 99 T CA 0.320 62.273 62.100 -0.245 0.000 1.007 99 T CB 1.722 70.458 68.868 -0.220 0.000 1.219 99 T HN 0.315 nan 8.240 nan 0.000 0.506 100 A N 1.029 123.720 122.820 -0.216 0.000 2.014 100 A HA 0.085 4.404 4.320 -0.002 0.000 0.218 100 A C 2.416 179.861 177.584 -0.232 0.000 1.163 100 A CA 1.741 53.647 52.037 -0.218 0.000 0.652 100 A CB -1.294 17.623 19.000 -0.138 0.000 0.808 100 A HN 1.261 nan 8.150 nan 0.000 0.449 101 S N -0.579 114.995 115.700 -0.210 0.000 2.399 101 S HA -0.237 4.231 4.470 -0.002 0.000 0.231 101 S C 1.953 176.422 174.600 -0.218 0.000 1.022 101 S CA 1.392 59.473 58.200 -0.199 0.000 0.983 101 S CB -0.393 62.712 63.200 -0.158 0.000 0.803 101 S HN 0.658 nan 8.310 nan 0.000 0.480 102 Q N 0.596 120.208 119.800 -0.313 0.000 2.083 102 Q HA 0.111 4.450 4.340 -0.002 0.000 0.198 102 Q C 2.174 178.022 176.000 -0.254 0.000 0.969 102 Q CA 1.494 57.000 55.803 -0.495 0.000 0.838 102 Q CB -0.243 27.985 28.738 -0.850 0.000 0.900 102 Q HN 0.630 nan 8.270 nan 0.000 0.436 103 I N 0.532 120.945 120.570 -0.263 0.000 2.252 103 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 103 I C 2.450 178.484 176.117 -0.139 0.000 1.102 103 I CA 1.070 62.262 61.300 -0.181 0.000 1.385 103 I CB -0.360 37.450 38.000 -0.315 0.000 1.064 103 I HN 0.202 nan 8.210 nan 0.000 0.414 104 K N 1.835 122.063 120.400 -0.286 0.000 2.057 104 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 104 K C 2.118 178.598 176.600 -0.201 0.000 1.049 104 K CA 1.549 57.538 56.287 -0.496 0.000 0.931 104 K CB -0.077 32.040 32.500 -0.639 0.000 0.714 104 K HN 0.242 nan 8.250 nan 0.000 0.440 105 I N 1.149 121.683 120.570 -0.061 0.000 2.252 105 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 105 I C 2.386 178.604 176.117 0.169 0.000 1.102 105 I CA 0.554 61.898 61.300 0.074 0.000 1.385 105 I CB -0.289 37.815 38.000 0.173 0.000 1.064 105 I HN 0.240 nan 8.210 nan 0.000 0.414 106 L N 1.388 122.765 121.223 0.257 0.000 2.079 106 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 106 L C 2.514 179.551 176.870 0.278 0.000 1.081 106 L CA 2.118 57.133 54.840 0.292 0.000 0.752 106 L CB -0.821 41.437 42.059 0.331 0.000 0.896 106 L HN 0.181 nan 8.230 nan 0.000 0.433 107 A N -0.557 122.370 122.820 0.178 0.000 1.877 107 A HA -0.213 4.105 4.320 -0.002 0.000 0.216 107 A C 2.138 179.824 177.584 0.169 0.000 1.186 107 A CA 1.758 53.900 52.037 0.175 0.000 0.620 107 A CB -0.684 18.423 19.000 0.179 0.000 0.822 107 A HN 0.620 nan 8.150 nan 0.000 0.443 108 E N -1.692 118.593 120.200 0.141 0.000 2.085 108 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 108 E C 1.790 178.494 176.600 0.173 0.000 0.994 108 E CA 1.365 57.843 56.400 0.131 0.000 0.801 108 E CB -0.291 29.467 29.700 0.097 0.000 0.743 108 E HN 0.844 nan 8.360 nan 0.000 0.453 109 W N 1.760 123.071 121.300 0.019 0.000 2.335 109 W HA -0.173 4.487 4.660 -0.001 0.000 0.311 109 W C 1.809 178.340 176.519 0.019 0.000 1.213 109 W CA 1.412 58.761 57.345 0.007 0.000 1.274 109 W CB -0.304 29.146 29.460 -0.017 0.000 1.148 109 W HN -0.047 nan 8.180 nan 0.000 0.498 110 L N -0.509 120.802 121.223 0.146 0.000 2.046 110 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 110 L C 2.342 179.169 176.870 -0.071 0.000 1.077 110 L CA 1.801 56.614 54.840 -0.045 0.000 0.747 110 L CB -1.434 40.684 42.059 0.098 0.000 0.896 110 L HN -0.125 nan 8.230 nan 0.000 0.432 111 T N -0.079 114.479 114.554 0.007 0.000 2.881 111 T HA -0.138 4.211 4.350 -0.002 0.000 0.270 111 T C 1.939 176.620 174.700 -0.032 0.000 1.068 111 T CA 1.180 63.283 62.100 0.005 0.000 1.131 111 T CB -0.114 68.781 68.868 0.045 0.000 0.871 111 T HN 0.459 nan 8.240 nan 0.000 0.479 112 A N 1.149 123.927 122.820 -0.070 0.000 1.898 112 A HA 0.167 4.486 4.320 -0.002 0.000 0.214 112 A C 2.235 179.741 177.584 -0.131 0.000 1.183 112 A CA 0.743 52.727 52.037 -0.088 0.000 0.622 112 A CB -0.664 18.282 19.000 -0.091 0.000 0.824 112 A HN 0.449 nan 8.150 nan 0.000 0.444 113 L N -0.745 120.321 121.223 -0.261 0.000 2.131 113 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 113 L C 2.745 179.592 176.870 -0.037 0.000 1.092 113 L CA 0.786 55.492 54.840 -0.224 0.000 0.759 113 L CB -0.472 41.274 42.059 -0.522 0.000 0.903 113 L HN 0.297 nan 8.230 nan 0.000 0.435 114 R N 0.802 121.268 120.500 -0.055 0.000 2.105 114 R HA -0.168 4.171 4.340 -0.002 0.000 0.239 114 R C 2.107 178.410 176.300 0.005 0.000 1.135 114 R CA 1.255 57.352 56.100 -0.005 0.000 0.967 114 R CB -0.431 29.863 30.300 -0.010 0.000 0.861 114 R HN 0.473 nan 8.270 nan 0.000 0.442 115 K N 0.654 121.048 120.400 -0.010 0.000 2.147 115 K HA -0.127 4.192 4.320 -0.002 0.000 0.205 115 K C 1.069 177.649 176.600 -0.033 0.000 1.049 115 K CA 1.583 57.859 56.287 -0.017 0.000 0.936 115 K CB -0.013 32.475 32.500 -0.019 0.000 0.722 115 K HN 0.406 nan 8.250 nan 0.000 0.446 116 D N -1.460 118.918 120.400 -0.037 0.000 2.469 116 D HA 0.011 4.650 4.640 -0.002 0.000 0.213 116 D C -0.170 175.919 176.300 -0.352 0.000 1.135 116 D CA -0.002 53.905 54.000 -0.156 0.000 0.834 116 D CB 0.225 40.928 40.800 -0.161 0.000 1.009 116 D HN 0.232 nan 8.370 nan 0.000 0.507 117 H N 0.626 119.663 119.070 -0.055 0.000 2.823 117 H HA 0.189 4.744 4.556 -0.002 0.000 0.222 117 H C -1.877 173.430 175.328 -0.035 0.000 1.414 117 H CA -0.892 55.129 56.048 -0.045 0.000 1.289 117 H CB 1.389 31.112 29.762 -0.065 0.000 1.970 117 H HN -0.086 nan 8.280 nan 0.000 0.517 118 P HA -0.173 nan 4.420 nan 0.000 0.218 118 P C 0.486 177.811 177.300 0.042 0.000 1.148 118 P CA 1.254 64.373 63.100 0.031 0.000 0.822 118 P CB 0.636 32.342 31.700 0.009 0.000 0.784 119 D N -0.484 119.947 120.400 0.052 0.000 2.340 119 D HA 0.068 4.706 4.640 -0.002 0.000 0.220 119 D C 1.004 177.344 176.300 0.066 0.000 1.039 119 D CA -0.104 53.928 54.000 0.054 0.000 0.866 119 D CB -0.052 40.776 40.800 0.048 0.000 0.913 119 D HN 0.228 nan 8.370 nan 0.000 0.523 120 L N 1.748 123.016 121.223 0.074 0.000 2.615 120 L HA -0.125 4.214 4.340 -0.002 0.000 0.284 120 L C -0.034 176.869 176.870 0.056 0.000 1.237 120 L CA 0.105 54.979 54.840 0.057 0.000 0.905 120 L CB 0.472 42.544 42.059 0.022 0.000 1.149 120 L HN -0.016 nan 8.230 nan 0.000 0.499 121 L N 7.571 128.835 121.223 0.067 0.000 2.297 121 L HA 0.426 4.765 4.340 -0.002 0.000 0.277 121 L C -0.306 176.617 176.870 0.088 0.000 1.040 121 L CA 0.074 54.972 54.840 0.097 0.000 0.867 121 L CB 0.571 42.709 42.059 0.130 0.000 1.244 121 L HN 0.313 nan 8.230 nan 0.000 0.433 122 I N 5.749 126.357 120.570 0.063 0.000 2.312 122 I HA 0.309 4.478 4.170 -0.002 0.000 0.291 122 I C 0.031 176.172 176.117 0.040 0.000 1.031 122 I CA 0.034 61.369 61.300 0.059 0.000 1.293 122 I CB 1.144 39.170 38.000 0.043 0.000 1.403 122 I HN 0.654 nan 8.210 nan 0.000 0.484 123 M N 8.776 128.421 119.600 0.075 0.000 2.190 123 M HA 0.508 4.987 4.480 -0.002 0.000 0.312 123 M C -1.159 175.183 176.300 0.070 0.000 0.990 123 M CA -0.742 54.590 55.300 0.052 0.000 0.927 123 M CB 1.613 34.313 32.600 0.166 0.000 1.571 123 M HN 0.438 nan 8.290 nan 0.000 0.427 124 V N 1.570 121.495 119.914 0.018 0.000 2.628 124 V HA 0.653 4.771 4.120 -0.002 0.000 0.306 124 V C -1.171 174.943 176.094 0.033 0.000 1.045 124 V CA -0.512 61.826 62.300 0.063 0.000 0.905 124 V CB 1.864 33.733 31.823 0.076 0.000 0.997 124 V HN 0.825 nan 8.190 nan 0.000 0.436 125 D N 4.983 125.425 120.400 0.070 0.000 2.472 125 D HA 0.489 5.128 4.640 -0.002 0.000 0.234 125 D C -2.529 173.727 176.300 -0.073 0.000 1.088 125 D CA -2.236 51.792 54.000 0.046 0.000 0.882 125 D CB 1.670 42.550 40.800 0.133 0.000 1.037 125 D HN 0.475 nan 8.370 nan 0.000 0.520 126 P HA -0.027 nan 4.420 nan 0.000 0.229 126 P C -0.281 176.799 177.300 -0.367 0.000 1.597 126 P CA -0.040 62.646 63.100 -0.689 0.000 1.030 126 P CB -0.054 31.316 31.700 -0.550 0.000 1.897 127 V N 2.792 122.640 119.914 -0.110 0.000 2.393 127 V HA -0.004 4.115 4.120 -0.002 0.000 0.257 127 V C 1.526 177.658 176.094 0.064 0.000 1.040 127 V CA 1.061 63.416 62.300 0.092 0.000 1.097 127 V CB -0.664 31.351 31.823 0.319 0.000 1.101 127 V HN 0.411 nan 8.190 nan 0.000 0.479 128 I N 2.370 122.891 120.570 -0.083 0.000 3.873 128 I HA 0.506 4.675 4.170 -0.002 0.000 0.284 128 I C 1.175 177.070 176.117 -0.369 0.000 1.186 128 I CA 0.640 61.876 61.300 -0.107 0.000 1.362 128 I CB 0.876 38.843 38.000 -0.055 0.000 1.432 128 I HN 0.691 nan 8.210 nan 0.000 0.454 129 G N -0.255 108.323 108.800 -0.370 0.000 2.489 129 G HA2 0.385 4.344 3.960 -0.002 0.000 0.305 129 G HA3 0.385 4.344 3.960 -0.002 0.000 0.305 129 G C -2.421 172.360 174.900 -0.198 0.000 1.311 129 G CA -0.186 44.559 45.100 -0.592 0.000 0.813 129 G HN -0.079 nan 8.290 nan 0.000 0.480 130 D N -1.555 118.702 120.400 -0.239 0.000 2.523 130 D HA 0.516 5.155 4.640 -0.002 0.000 0.236 130 D C 1.374 177.401 176.300 -0.455 0.000 1.094 130 D CA -0.803 53.142 54.000 -0.093 0.000 0.942 130 D CB 2.176 43.054 40.800 0.131 0.000 1.447 130 D HN 0.170 nan 8.370 nan 0.000 0.479 131 I N 0.276 120.706 120.570 -0.234 0.000 2.676 131 I HA -0.086 4.083 4.170 -0.002 0.000 0.259 131 I C 0.526 176.513 176.117 -0.217 0.000 1.194 131 I CA 0.841 61.988 61.300 -0.254 0.000 1.473 131 I CB 0.076 38.055 38.000 -0.035 0.000 1.096 131 I HN 0.283 nan 8.210 nan 0.000 0.443 132 D N -0.225 120.090 120.400 -0.140 0.000 2.388 132 D HA 0.145 4.784 4.640 -0.002 0.000 0.221 132 D C 1.074 177.323 176.300 -0.086 0.000 1.133 132 D CA 0.320 54.265 54.000 -0.091 0.000 0.831 132 D CB 0.885 41.659 40.800 -0.044 0.000 0.962 132 D HN 0.174 nan 8.370 nan 0.000 0.502 133 S N -1.157 114.457 115.700 -0.143 0.000 2.590 133 S HA 0.360 4.829 4.470 -0.002 0.000 0.281 133 S C 0.918 175.423 174.600 -0.158 0.000 1.068 133 S CA 0.099 58.259 58.200 -0.066 0.000 1.193 133 S CB 2.021 65.290 63.200 0.115 0.000 1.040 133 S HN 0.464 nan 8.310 nan 0.000 0.544 134 G N 2.499 111.011 108.800 -0.480 0.000 2.642 134 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.231 134 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.231 134 G C -0.430 174.277 174.900 -0.321 0.000 1.338 134 G CA -0.428 44.283 45.100 -0.648 0.000 0.883 134 G HN 0.418 nan 8.290 nan 0.000 0.570 135 I N 1.671 122.264 120.570 0.038 0.000 2.581 135 I HA 0.186 4.355 4.170 -0.002 0.000 0.285 135 I C 1.043 177.181 176.117 0.036 0.000 1.129 135 I CA 0.361 61.705 61.300 0.074 0.000 1.397 135 I CB 0.125 38.204 38.000 0.131 0.000 1.399 135 I HN 0.618 nan 8.210 nan 0.000 0.537 136 Y N 6.190 126.545 120.300 0.092 0.000 2.696 136 Y HA 0.533 5.081 4.550 -0.002 0.000 0.260 136 Y C -0.102 175.859 175.900 0.100 0.000 1.165 136 Y CA -1.210 56.925 58.100 0.059 0.000 1.189 136 Y CB -1.011 37.463 38.460 0.023 0.000 1.180 136 Y HN 0.267 nan 8.280 nan 0.000 0.538 137 V N -2.221 117.835 119.914 0.236 0.000 3.182 137 V HA 0.602 4.721 4.120 -0.002 0.000 0.311 137 V C -0.087 176.068 176.094 0.101 0.000 1.221 137 V CA -1.923 60.515 62.300 0.230 0.000 1.060 137 V CB 1.231 33.153 31.823 0.164 0.000 1.164 137 V HN -0.080 nan 8.190 nan 0.000 0.466 138 K N 2.012 122.433 120.400 0.036 0.000 2.430 138 K HA 0.225 4.543 4.320 -0.002 0.000 0.280 138 K C -1.915 174.687 176.600 0.004 0.000 1.063 138 K CA -1.157 55.130 56.287 0.000 0.000 1.071 138 K CB 0.418 32.882 32.500 -0.060 0.000 0.899 138 K HN 0.515 nan 8.250 nan 0.000 0.473 139 P HA -0.237 nan 4.420 nan 0.000 0.218 139 P C 0.058 177.363 177.300 0.007 0.000 1.147 139 P CA 1.500 64.612 63.100 0.020 0.000 0.827 139 P CB 0.099 31.811 31.700 0.019 0.000 0.778 140 D N -1.256 119.136 120.400 -0.013 0.000 2.347 140 D HA -0.058 4.581 4.640 -0.002 0.000 0.213 140 D C 1.825 178.102 176.300 -0.038 0.000 0.985 140 D CA 0.484 54.470 54.000 -0.023 0.000 0.879 140 D CB -0.754 40.024 40.800 -0.038 0.000 0.919 140 D HN 0.232 nan 8.370 nan 0.000 0.526 141 L N 0.477 121.669 121.223 -0.052 0.000 2.042 141 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 141 L C -0.253 176.636 176.870 0.033 0.000 1.076 141 L CA 1.442 56.221 54.840 -0.101 0.000 0.749 141 L CB -1.800 40.218 42.059 -0.069 0.000 0.893 141 L HN 0.043 nan 8.230 nan 0.000 0.432 142 P HA -0.215 nan 4.420 nan 0.000 0.216 142 P C 1.400 178.768 177.300 0.112 0.000 1.153 142 P CA 1.346 64.540 63.100 0.156 0.000 0.858 142 P CB 0.127 31.860 31.700 0.055 0.000 0.789 143 E N -0.086 120.146 120.200 0.054 0.000 2.072 143 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 143 E C 1.947 178.586 176.600 0.064 0.000 0.985 143 E CA 1.496 57.920 56.400 0.040 0.000 0.801 143 E CB -1.176 28.539 29.700 0.026 0.000 0.750 143 E HN 0.037 nan 8.360 nan 0.000 0.452 144 A N -0.473 122.385 122.820 0.063 0.000 1.933 144 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 144 A C 2.005 179.662 177.584 0.122 0.000 1.175 144 A CA 1.505 53.618 52.037 0.127 0.000 0.628 144 A CB -0.925 18.048 19.000 -0.045 0.000 0.814 144 A HN 0.396 nan 8.150 nan 0.000 0.444 145 Y N -0.077 120.263 120.300 0.067 0.000 2.070 145 Y HA -0.174 4.375 4.550 -0.002 0.000 0.279 145 Y C 2.668 178.575 175.900 0.011 0.000 1.134 145 Y CA 1.894 60.017 58.100 0.039 0.000 1.113 145 Y CB -0.546 37.913 38.460 -0.002 0.000 0.981 145 Y HN 0.227 nan 8.280 nan 0.000 0.487 146 R N -0.391 120.207 120.500 0.162 0.000 2.139 146 R HA -0.209 4.130 4.340 -0.002 0.000 0.243 146 R C 2.108 178.388 176.300 -0.032 0.000 1.145 146 R CA 1.420 57.544 56.100 0.040 0.000 0.976 146 R CB -0.234 30.069 30.300 0.004 0.000 0.866 146 R HN 0.413 nan 8.270 nan 0.000 0.449 147 Q N -0.812 118.940 119.800 -0.080 0.000 2.061 147 Q HA -0.055 4.284 4.340 -0.002 0.000 0.195 147 Q C 1.655 177.387 176.000 -0.446 0.000 0.967 147 Q CA 1.637 57.249 55.803 -0.318 0.000 0.829 147 Q CB 0.048 28.478 28.738 -0.513 0.000 0.900 147 Q HN 0.436 nan 8.270 nan 0.000 0.450 148 Y N -1.104 119.206 120.300 0.016 0.000 2.382 148 Y HA 0.025 4.574 4.550 -0.002 0.000 0.292 148 Y C 2.006 177.932 175.900 0.044 0.000 1.151 148 Y CA -0.102 58.011 58.100 0.022 0.000 1.198 148 Y CB -0.420 38.046 38.460 0.010 0.000 1.195 148 Y HN -0.047 nan 8.280 nan 0.000 0.530 149 L N 0.096 121.460 121.223 0.234 0.000 2.056 149 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 149 L C 2.228 179.183 176.870 0.141 0.000 1.078 149 L CA 1.371 56.334 54.840 0.204 0.000 0.749 149 L CB -0.839 41.395 42.059 0.292 0.000 0.901 149 L HN 0.267 nan 8.230 nan 0.000 0.433 150 L N -0.371 120.923 121.223 0.118 0.000 2.012 150 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 150 L C -0.181 176.693 176.870 0.007 0.000 1.073 150 L CA 1.653 56.516 54.840 0.038 0.000 0.748 150 L CB -1.431 40.636 42.059 0.013 0.000 0.891 150 L HN 0.234 nan 8.230 nan 0.000 0.431 151 P HA -0.191 nan 4.420 nan 0.000 0.218 151 P C 1.614 178.917 177.300 0.005 0.000 1.146 151 P CA 1.445 64.542 63.100 -0.005 0.000 0.813 151 P CB 0.106 31.799 31.700 -0.011 0.000 0.778 152 L N -2.288 118.951 121.223 0.027 0.000 2.253 152 L HA 0.159 4.498 4.340 -0.002 0.000 0.205 152 L C 1.241 178.114 176.870 0.004 0.000 1.078 152 L CA -0.174 54.683 54.840 0.027 0.000 0.805 152 L CB -1.001 41.094 42.059 0.059 0.000 0.963 152 L HN -0.183 nan 8.230 nan 0.000 0.459 153 A N 0.447 123.263 122.820 -0.007 0.000 2.584 153 A HA -0.134 4.185 4.320 -0.002 0.000 0.239 153 A C 1.163 178.674 177.584 -0.121 0.000 1.043 153 A CA 0.370 52.370 52.037 -0.062 0.000 0.756 153 A CB 0.273 19.221 19.000 -0.088 0.000 0.963 153 A HN 0.422 nan 8.150 nan 0.000 0.511 154 Q N 1.662 121.370 119.800 -0.153 0.000 2.339 154 Q HA 0.226 4.565 4.340 -0.002 0.000 0.205 154 Q C 0.705 176.381 176.000 -0.539 0.000 0.925 154 Q CA 0.873 56.568 55.803 -0.180 0.000 0.898 154 Q CB 0.334 29.056 28.738 -0.026 0.000 1.013 154 Q HN 0.959 nan 8.270 nan 0.000 0.504 155 G N 1.033 109.353 108.800 -0.800 0.000 2.706 155 G HA2 0.553 4.512 3.960 -0.002 0.000 0.297 155 G HA3 0.553 4.512 3.960 -0.002 0.000 0.297 155 G C -1.164 173.123 174.900 -1.022 0.000 1.403 155 G CA -0.671 43.319 45.100 -1.850 0.000 0.954 155 G HN 0.270 nan 8.290 nan 0.000 0.500 156 I N -1.439 118.665 120.570 -0.776 0.000 2.969 156 I HA 0.849 5.018 4.170 -0.002 0.000 0.307 156 I C -0.212 175.858 176.117 -0.079 0.000 1.149 156 I CA -1.144 59.977 61.300 -0.297 0.000 1.008 156 I CB 2.833 40.710 38.000 -0.205 0.000 1.232 156 I HN 0.488 nan 8.210 nan 0.000 0.435 157 T N 0.584 115.158 114.554 0.034 0.000 3.466 157 T HA 0.508 4.857 4.350 -0.002 0.000 0.297 157 T C -2.628 172.107 174.700 0.059 0.000 1.640 157 T CA -1.324 60.865 62.100 0.148 0.000 1.631 157 T CB 0.112 69.162 68.868 0.303 0.000 0.928 157 T HN 0.564 nan 8.240 nan 0.000 0.688 158 P HA 0.352 nan 4.420 nan 0.000 0.283 158 P C -0.581 176.713 177.300 -0.010 0.000 1.271 158 P CA -0.594 62.488 63.100 -0.030 0.000 0.841 158 P CB 1.494 33.148 31.700 -0.077 0.000 1.122 159 N N 0.801 119.501 118.700 -0.000 0.000 2.476 159 N HA 0.160 4.899 4.740 -0.002 0.000 0.276 159 N C 1.222 176.749 175.510 0.028 0.000 1.204 159 N CA -0.882 52.179 53.050 0.017 0.000 0.974 159 N CB 0.764 39.278 38.487 0.045 0.000 1.204 159 N HN 0.069 nan 8.380 nan 0.000 0.543 160 I N -0.065 120.530 120.570 0.040 0.000 2.143 160 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 160 I C 2.066 178.223 176.117 0.066 0.000 1.068 160 I CA 1.680 63.006 61.300 0.044 0.000 1.326 160 I CB -1.234 36.798 38.000 0.054 0.000 1.028 160 I HN 0.664 nan 8.210 nan 0.000 0.412 161 F N 1.816 121.744 119.950 -0.037 0.000 2.113 161 F HA -0.193 4.333 4.527 -0.002 0.000 0.297 161 F C 2.512 178.275 175.800 -0.062 0.000 1.103 161 F CA 1.581 59.554 58.000 -0.044 0.000 1.248 161 F CB -0.178 38.795 39.000 -0.045 0.000 0.999 161 F HN 0.109 nan 8.300 nan 0.000 0.475 162 E N 0.047 120.210 120.200 -0.061 0.000 2.265 162 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 162 E C 1.881 178.352 176.600 -0.215 0.000 0.996 162 E CA 0.941 57.229 56.400 -0.186 0.000 0.832 162 E CB -0.208 29.443 29.700 -0.082 0.000 0.756 162 E HN 0.378 nan 8.360 nan 0.000 0.491 163 L N 0.964 122.095 121.223 -0.154 0.000 2.270 163 L HA -0.042 4.297 4.340 -0.002 0.000 0.210 163 L C 1.698 178.473 176.870 -0.158 0.000 1.104 163 L CA 1.476 56.240 54.840 -0.128 0.000 0.804 163 L CB 0.093 42.109 42.059 -0.071 0.000 0.937 163 L HN -0.032 nan 8.230 nan 0.000 0.450 164 E N -0.494 119.575 120.200 -0.217 0.000 2.152 164 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 164 E C 2.181 178.618 176.600 -0.272 0.000 0.983 164 E CA 1.168 57.437 56.400 -0.218 0.000 0.818 164 E CB -0.027 29.538 29.700 -0.225 0.000 0.758 164 E HN 0.517 nan 8.360 nan 0.000 0.467 165 I N 0.809 121.138 120.570 -0.402 0.000 2.761 165 I HA -0.174 3.995 4.170 -0.002 0.000 0.261 165 I C 2.021 178.021 176.117 -0.195 0.000 1.198 165 I CA 0.631 61.729 61.300 -0.337 0.000 1.482 165 I CB 0.098 37.834 38.000 -0.440 0.000 1.100 165 I HN 0.111 nan 8.210 nan 0.000 0.445 166 L N -0.135 120.981 121.223 -0.178 0.000 2.168 166 L HA -0.073 4.266 4.340 -0.002 0.000 0.203 166 L C 2.543 179.356 176.870 -0.094 0.000 1.078 166 L CA 1.523 56.291 54.840 -0.119 0.000 0.780 166 L CB -0.456 41.529 42.059 -0.124 0.000 0.939 166 L HN 0.320 nan 8.230 nan 0.000 0.451 167 T N -4.381 110.114 114.554 -0.099 0.000 3.037 167 T HA 0.188 4.537 4.350 -0.002 0.000 0.251 167 T C 1.417 176.075 174.700 -0.070 0.000 1.079 167 T CA 0.468 62.524 62.100 -0.074 0.000 1.067 167 T CB 0.495 69.324 68.868 -0.065 0.000 0.948 167 T HN 0.365 nan 8.240 nan 0.000 0.496 168 G N 1.667 110.415 108.800 -0.087 0.000 2.221 168 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.265 168 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.265 168 G C -0.254 174.612 174.900 -0.058 0.000 1.041 168 G CA 0.262 45.318 45.100 -0.074 0.000 0.807 168 G HN 0.708 nan 8.290 nan 0.000 0.502 169 K N -0.302 120.061 120.400 -0.062 0.000 2.375 169 K HA 0.349 4.668 4.320 -0.002 0.000 0.249 169 K C -0.336 176.239 176.600 -0.041 0.000 0.942 169 K CA -1.099 55.162 56.287 -0.043 0.000 0.806 169 K CB 1.248 33.726 32.500 -0.037 0.000 1.227 169 K HN 0.071 nan 8.250 nan 0.000 0.430 170 N N 1.760 120.446 118.700 -0.025 0.000 2.427 170 N HA -0.008 4.731 4.740 -0.002 0.000 0.269 170 N C -0.539 174.964 175.510 -0.011 0.000 1.235 170 N CA 0.029 53.071 53.050 -0.013 0.000 0.934 170 N CB 0.397 38.882 38.487 -0.003 0.000 1.121 170 N HN 0.548 nan 8.380 nan 0.000 0.480 171 C N 3.980 123.275 119.300 -0.009 0.000 2.563 171 C HA 0.313 4.772 4.460 -0.002 0.000 0.307 171 C C 1.761 176.755 174.990 0.007 0.000 1.371 171 C CA -0.555 58.460 59.018 -0.006 0.000 1.772 171 C CB -1.120 26.611 27.740 -0.015 0.000 2.283 171 C HN 0.662 nan 8.230 nan 0.000 0.570 172 R N 1.324 121.831 120.500 0.012 0.000 2.148 172 R HA 0.039 4.378 4.340 -0.002 0.000 0.223 172 R C 0.004 176.309 176.300 0.008 0.000 1.088 172 R CA 0.897 57.007 56.100 0.016 0.000 0.985 172 R CB -0.351 29.960 30.300 0.018 0.000 0.880 172 R HN 0.460 nan 8.270 nan 0.000 0.451 173 D N 0.080 120.482 120.400 0.004 0.000 2.210 173 D HA -0.007 4.632 4.640 -0.002 0.000 0.249 173 D C 1.248 177.547 176.300 -0.001 0.000 1.078 173 D CA -0.334 53.666 54.000 0.001 0.000 0.875 173 D CB 1.144 41.944 40.800 -0.000 0.000 1.175 173 D HN -0.199 nan 8.370 nan 0.000 0.440 174 L N 3.112 124.333 121.223 -0.003 0.000 2.013 174 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 174 L C 1.476 178.345 176.870 -0.002 0.000 1.073 174 L CA 2.107 56.945 54.840 -0.004 0.000 0.753 174 L CB -0.504 41.552 42.059 -0.006 0.000 0.890 174 L HN 0.520 nan 8.230 nan 0.000 0.432 175 D N -1.304 119.095 120.400 -0.002 0.000 2.097 175 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 175 D C 1.882 178.180 176.300 -0.002 0.000 0.984 175 D CA 1.466 55.465 54.000 -0.002 0.000 0.826 175 D CB -0.366 40.433 40.800 -0.002 0.000 0.973 175 D HN 0.316 nan 8.370 nan 0.000 0.460 176 S N 0.910 116.608 115.700 -0.003 0.000 2.382 176 S HA -0.054 4.415 4.470 -0.002 0.000 0.228 176 S C 2.246 176.841 174.600 -0.007 0.000 1.027 176 S CA 1.204 59.401 58.200 -0.005 0.000 0.991 176 S CB -0.309 62.888 63.200 -0.005 0.000 0.823 176 S HN 0.563 nan 8.310 nan 0.000 0.469 177 A N 1.565 124.382 122.820 -0.005 0.000 1.873 177 A HA 0.023 4.342 4.320 -0.002 0.000 0.215 177 A C 2.051 179.633 177.584 -0.003 0.000 1.186 177 A CA 1.002 53.035 52.037 -0.006 0.000 0.616 177 A CB -0.677 18.322 19.000 -0.003 0.000 0.823 177 A HN 0.466 nan 8.150 nan 0.000 0.442 178 I N -0.084 120.486 120.570 0.001 0.000 2.208 178 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 178 I C 2.974 179.093 176.117 0.004 0.000 1.097 178 I CA 1.166 62.469 61.300 0.006 0.000 1.363 178 I CB -0.432 37.572 38.000 0.007 0.000 1.051 178 I HN 0.382 nan 8.210 nan 0.000 0.413 179 A N 0.818 123.637 122.820 -0.001 0.000 1.902 179 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 179 A C 2.563 180.143 177.584 -0.008 0.000 1.181 179 A CA 1.877 53.912 52.037 -0.003 0.000 0.623 179 A CB -0.814 18.183 19.000 -0.005 0.000 0.818 179 A HN 0.439 nan 8.150 nan 0.000 0.443 180 A N -0.288 122.525 122.820 -0.013 0.000 1.933 180 A HA 0.172 4.491 4.320 -0.002 0.000 0.218 180 A C 2.460 180.031 177.584 -0.021 0.000 1.175 180 A CA 2.049 54.073 52.037 -0.021 0.000 0.628 180 A CB -0.872 18.111 19.000 -0.028 0.000 0.814 180 A HN 1.016 nan 8.150 nan 0.000 0.444 181 A N -0.395 122.418 122.820 -0.012 0.000 1.897 181 A HA -0.076 4.243 4.320 -0.002 0.000 0.215 181 A C 2.107 179.690 177.584 -0.001 0.000 1.181 181 A CA 1.512 53.546 52.037 -0.006 0.000 0.620 181 A CB -0.315 18.692 19.000 0.011 0.000 0.821 181 A HN 0.354 nan 8.150 nan 0.000 0.443 182 K N 0.738 121.140 120.400 0.004 0.000 2.063 182 K HA -0.137 4.182 4.320 -0.002 0.000 0.208 182 K C 2.350 178.949 176.600 -0.002 0.000 1.048 182 K CA 1.695 57.986 56.287 0.007 0.000 0.928 182 K CB -0.664 31.841 32.500 0.007 0.000 0.713 182 K HN 0.670 nan 8.250 nan 0.000 0.442 183 S N 0.986 116.681 115.700 -0.009 0.000 2.442 183 S HA -0.121 4.348 4.470 -0.002 0.000 0.236 183 S C 1.936 176.524 174.600 -0.020 0.000 1.007 183 S CA 0.745 58.937 58.200 -0.014 0.000 0.965 183 S CB -0.196 62.993 63.200 -0.018 0.000 0.773 183 S HN 0.098 nan 8.310 nan 0.000 0.504 184 L N 0.983 122.192 121.223 -0.024 0.000 2.209 184 L HA 0.418 4.757 4.340 -0.002 0.000 0.207 184 L C 0.814 177.664 176.870 -0.033 0.000 1.094 184 L CA 0.598 55.417 54.840 -0.034 0.000 0.790 184 L CB -0.727 41.305 42.059 -0.044 0.000 0.932 184 L HN 0.346 nan 8.230 nan 0.000 0.447 185 L N -0.660 120.551 121.223 -0.020 0.000 2.503 185 L HA 0.142 4.480 4.340 -0.002 0.000 0.287 185 L C 0.719 177.581 176.870 -0.013 0.000 1.252 185 L CA 0.688 55.520 54.840 -0.013 0.000 0.835 185 L CB -0.018 42.047 42.059 0.011 0.000 1.099 185 L HN 0.401 nan 8.230 nan 0.000 0.516 186 S N -1.096 114.598 115.700 -0.010 0.000 2.680 186 S HA 0.188 4.657 4.470 -0.002 0.000 0.276 186 S C -0.061 174.539 174.600 0.000 0.000 1.189 186 S CA -0.730 57.466 58.200 -0.007 0.000 0.909 186 S CB 0.736 63.926 63.200 -0.016 0.000 1.227 186 S HN 0.512 nan 8.310 nan 0.000 0.501 187 D N 1.193 121.594 120.400 0.001 0.000 2.264 187 D HA 0.096 4.735 4.640 -0.002 0.000 0.208 187 D C 1.486 177.791 176.300 0.007 0.000 0.966 187 D CA 1.810 55.814 54.000 0.007 0.000 0.864 187 D CB -0.383 40.420 40.800 0.005 0.000 0.933 187 D HN 0.580 nan 8.370 nan 0.000 0.499 188 T N 0.112 114.664 114.554 -0.005 0.000 2.988 188 T HA 0.085 4.434 4.350 -0.002 0.000 0.240 188 T C 0.803 175.483 174.700 -0.033 0.000 1.014 188 T CA -0.371 61.723 62.100 -0.011 0.000 1.155 188 T CB 0.333 69.191 68.868 -0.016 0.000 0.872 188 T HN 0.003 nan 8.240 nan 0.000 0.440 189 L N 3.621 124.812 121.223 -0.052 0.000 2.454 189 L HA 0.200 4.539 4.340 -0.002 0.000 0.284 189 L C 0.810 177.642 176.870 -0.064 0.000 1.139 189 L CA 0.384 55.162 54.840 -0.104 0.000 0.911 189 L CB 0.226 42.224 42.059 -0.103 0.000 1.262 189 L HN 0.082 nan 8.230 nan 0.000 0.453 190 K N 5.037 125.405 120.400 -0.053 0.000 2.305 190 K HA 0.067 4.386 4.320 -0.002 0.000 0.199 190 K C 0.096 176.832 176.600 0.227 0.000 1.047 190 K CA 0.591 56.946 56.287 0.112 0.000 0.976 190 K CB 0.436 33.088 32.500 0.253 0.000 0.765 190 K HN 0.674 nan 8.250 nan 0.000 0.474 191 W N -1.182 120.131 121.300 0.022 0.000 3.074 191 W HA 0.527 5.186 4.660 -0.002 0.000 0.332 191 W C -1.440 175.095 176.519 0.028 0.000 1.253 191 W CA -0.985 56.374 57.345 0.024 0.000 1.180 191 W CB 0.682 30.159 29.460 0.029 0.000 1.445 191 W HN -0.420 nan 8.180 nan 0.000 0.573 192 V N 2.015 122.092 119.914 0.270 0.000 2.567 192 V HA 0.257 4.376 4.120 -0.002 0.000 0.298 192 V C -0.595 175.659 176.094 0.267 0.000 1.047 192 V CA -0.794 61.592 62.300 0.143 0.000 0.880 192 V CB 1.585 33.434 31.823 0.042 0.000 1.009 192 V HN 0.392 nan 8.190 nan 0.000 0.429 193 V N 5.964 126.078 119.914 0.334 0.000 2.304 193 V HA 0.277 4.396 4.120 -0.002 0.000 0.262 193 V C 0.313 176.509 176.094 0.169 0.000 1.061 193 V CA -0.355 62.130 62.300 0.309 0.000 0.872 193 V CB 1.259 33.364 31.823 0.470 0.000 1.077 193 V HN 0.638 nan 8.190 nan 0.000 0.480 194 V N 4.155 124.130 119.914 0.102 0.000 2.775 194 V HA 0.411 4.530 4.120 -0.002 0.000 0.299 194 V C 0.600 176.703 176.094 0.016 0.000 1.062 194 V CA 0.206 62.532 62.300 0.043 0.000 1.063 194 V CB 1.653 33.492 31.823 0.026 0.000 0.994 194 V HN 0.876 nan 8.190 nan 0.000 0.483 195 T N 2.352 116.898 114.554 -0.013 0.000 2.900 195 T HA 0.766 5.115 4.350 -0.002 0.000 0.295 195 T C -0.668 174.010 174.700 -0.037 0.000 1.044 195 T CA 0.320 62.389 62.100 -0.051 0.000 0.995 195 T CB 1.518 70.312 68.868 -0.123 0.000 1.072 195 T HN 1.349 nan 8.240 nan 0.000 0.473 206 M N 1.926 121.469 119.600 -0.095 0.000 2.213 206 M HA 0.423 4.902 4.480 -0.002 0.000 0.286 206 M C -1.531 174.607 176.300 -0.270 0.000 1.008 206 M CA -0.668 54.530 55.300 -0.169 0.000 0.937 206 M CB 1.795 34.289 32.600 -0.177 0.000 1.600 206 M HN 0.600 nan 8.290 nan 0.000 0.450 207 Q N 3.050 122.748 119.800 -0.169 0.000 2.290 207 Q HA 0.637 4.976 4.340 -0.002 0.000 0.259 207 Q C -0.875 175.050 176.000 -0.125 0.000 0.941 207 Q CA -0.423 55.294 55.803 -0.143 0.000 0.912 207 Q CB 2.498 31.187 28.738 -0.082 0.000 1.244 207 Q HN 0.502 nan 8.270 nan 0.000 0.441 208 V N 2.983 122.828 119.914 -0.115 0.000 2.443 208 V HA 0.368 4.487 4.120 -0.002 0.000 0.293 208 V C -0.216 175.870 176.094 -0.013 0.000 1.021 208 V CA -0.806 61.464 62.300 -0.050 0.000 0.848 208 V CB 2.009 33.828 31.823 -0.006 0.000 0.998 208 V HN 0.471 nan 8.190 nan 0.000 0.424 209 V N 5.606 125.526 119.914 0.010 0.000 2.394 209 V HA 0.454 4.572 4.120 -0.002 0.000 0.282 209 V C -0.044 176.089 176.094 0.066 0.000 1.031 209 V CA -0.596 61.718 62.300 0.023 0.000 0.881 209 V CB 1.852 33.684 31.823 0.016 0.000 0.982 209 V HN 0.601 nan 8.190 nan 0.000 0.451 210 V N 5.865 125.817 119.914 0.065 0.000 2.347 210 V HA 0.406 4.525 4.120 -0.002 0.000 0.280 210 V C -0.112 176.037 176.094 0.093 0.000 1.021 210 V CA -0.490 61.870 62.300 0.100 0.000 0.847 210 V CB 1.596 33.457 31.823 0.063 0.000 0.990 210 V HN 0.614 nan 8.190 nan 0.000 0.444 211 V N 4.993 124.985 119.914 0.129 0.000 2.384 211 V HA 0.654 4.772 4.120 -0.002 0.000 0.287 211 V C 0.337 176.516 176.094 0.142 0.000 1.020 211 V CA -0.270 62.093 62.300 0.106 0.000 0.850 211 V CB 1.893 33.763 31.823 0.078 0.000 0.987 211 V HN 1.022 nan 8.190 nan 0.000 0.436 212 T N 1.396 116.016 114.554 0.109 0.000 2.916 212 T HA 0.664 5.013 4.350 -0.002 0.000 0.292 212 T C 1.170 175.915 174.700 0.076 0.000 1.055 212 T CA -0.028 62.143 62.100 0.120 0.000 1.009 212 T CB 2.047 70.980 68.868 0.108 0.000 1.118 212 T HN 0.681 nan 8.240 nan 0.000 0.497 213 A N 1.009 123.872 122.820 0.072 0.000 2.042 213 A HA -0.108 4.211 4.320 -0.002 0.000 0.222 213 A C 1.376 178.982 177.584 0.036 0.000 1.167 213 A CA 2.188 54.253 52.037 0.047 0.000 0.649 213 A CB -1.049 17.977 19.000 0.043 0.000 0.809 213 A HN 1.011 nan 8.150 nan 0.000 0.457 214 D N -2.584 117.839 120.400 0.038 0.000 2.540 214 D HA 0.306 4.945 4.640 -0.002 0.000 0.229 214 D C 0.137 176.452 176.300 0.024 0.000 1.250 214 D CA 0.535 54.551 54.000 0.027 0.000 0.817 214 D CB -0.104 40.710 40.800 0.024 0.000 1.060 214 D HN 0.394 nan 8.370 nan 0.000 0.508 215 S N -1.496 114.222 115.700 0.030 0.000 2.595 215 S HA 0.647 5.116 4.470 -0.002 0.000 0.270 215 S C -1.570 173.047 174.600 0.028 0.000 1.145 215 S CA -0.882 57.332 58.200 0.023 0.000 0.825 215 S CB 1.689 64.900 63.200 0.018 0.000 1.107 215 S HN 0.099 nan 8.310 nan 0.000 0.461 216 V N 2.204 122.129 119.914 0.019 0.000 2.612 216 V HA 0.573 4.692 4.120 -0.002 0.000 0.301 216 V C -1.320 174.779 176.094 0.008 0.000 1.059 216 V CA -0.663 61.648 62.300 0.019 0.000 0.886 216 V CB 1.789 33.621 31.823 0.015 0.000 1.007 216 V HN 0.911 nan 8.190 nan 0.000 0.426 217 N N 3.141 121.845 118.700 0.008 0.000 2.354 217 N HA 0.527 5.266 4.740 -0.002 0.000 0.287 217 N C -0.957 174.544 175.510 -0.016 0.000 1.016 217 N CA -0.359 52.686 53.050 -0.009 0.000 0.871 217 N CB 2.767 41.246 38.487 -0.013 0.000 1.299 217 N HN 0.371 nan 8.380 nan 0.000 0.482 218 V N 4.063 123.957 119.914 -0.032 0.000 2.294 218 V HA 0.387 4.506 4.120 -0.002 0.000 0.272 218 V C 0.528 176.574 176.094 -0.080 0.000 1.027 218 V CA -0.562 61.711 62.300 -0.045 0.000 0.823 218 V CB 0.274 32.073 31.823 -0.039 0.000 1.030 218 V HN 0.511 nan 8.190 nan 0.000 0.457 219 I N 4.576 125.088 120.570 -0.097 0.000 2.428 219 I HA 0.510 4.678 4.170 -0.002 0.000 0.289 219 I C 0.325 176.332 176.117 -0.182 0.000 1.019 219 I CA 0.214 61.414 61.300 -0.167 0.000 1.351 219 I CB 1.719 39.632 38.000 -0.144 0.000 1.412 219 I HN 0.696 nan 8.210 nan 0.000 0.513 220 S N 4.117 119.701 115.700 -0.192 0.000 2.614 220 S HA 0.689 5.158 4.470 -0.002 0.000 0.275 220 S C -0.874 173.662 174.600 -0.107 0.000 1.161 220 S CA -0.920 57.155 58.200 -0.209 0.000 0.969 220 S CB 1.402 64.529 63.200 -0.121 0.000 1.059 220 S HN 0.783 nan 8.310 nan 0.000 0.482 221 H N 0.005 119.098 119.070 0.039 0.000 3.043 221 H HA 0.804 5.359 4.556 -0.002 0.000 0.302 221 H C -0.273 175.083 175.328 0.046 0.000 1.506 221 H CA -1.129 54.961 56.048 0.069 0.000 1.282 221 H CB -0.118 29.718 29.762 0.123 0.000 1.914 221 H HN 0.504 nan 8.280 nan 0.000 0.625 222 S N -0.135 115.746 115.700 0.302 0.000 2.576 222 S HA 0.234 4.702 4.470 -0.002 0.000 0.272 222 S C 0.143 174.870 174.600 0.212 0.000 1.352 222 S CA -0.481 57.827 58.200 0.180 0.000 1.021 222 S CB 0.129 63.395 63.200 0.109 0.000 0.887 222 S HN 0.724 nan 8.310 nan 0.000 0.542 223 R N 0.240 120.808 120.500 0.114 0.000 2.628 223 R HA 0.689 5.028 4.340 -0.002 0.000 0.288 223 R C -1.987 174.345 176.300 0.053 0.000 0.980 223 R CA -0.659 55.494 56.100 0.089 0.000 0.891 223 R CB 1.034 31.368 30.300 0.056 0.000 1.188 223 R HN 0.402 nan 8.270 nan 0.000 0.450 224 V N 3.403 123.342 119.914 0.042 0.000 2.628 224 V HA 0.355 4.474 4.120 -0.002 0.000 0.306 224 V C -0.276 175.825 176.094 0.013 0.000 1.045 224 V CA -0.997 61.318 62.300 0.025 0.000 0.905 224 V CB 2.038 33.874 31.823 0.022 0.000 0.997 224 V HN 0.757 nan 8.190 nan 0.000 0.436 225 K N 2.607 123.012 120.400 0.007 0.000 2.184 225 K HA 0.488 4.807 4.320 -0.002 0.000 0.259 225 K C -0.295 176.300 176.600 -0.009 0.000 1.119 225 K CA 0.067 56.353 56.287 -0.002 0.000 0.991 225 K CB 0.798 33.297 32.500 -0.001 0.000 1.522 225 K HN 0.709 nan 8.250 nan 0.000 0.405 226 T N 0.666 115.211 114.554 -0.016 0.000 2.982 226 T HA 0.137 4.485 4.350 -0.002 0.000 0.321 226 T C -1.074 173.598 174.700 -0.046 0.000 1.229 226 T CA -0.816 61.268 62.100 -0.026 0.000 1.044 226 T CB 1.128 69.984 68.868 -0.020 0.000 1.184 226 T HN 0.300 nan 8.240 nan 0.000 0.477 227 D N 3.291 123.652 120.400 -0.065 0.000 2.690 227 D HA 0.249 4.888 4.640 -0.002 0.000 0.236 227 D C 0.334 176.549 176.300 -0.141 0.000 1.218 227 D CA 0.078 54.015 54.000 -0.105 0.000 0.829 227 D CB -0.192 40.541 40.800 -0.112 0.000 1.009 227 D HN 0.437 nan 8.370 nan 0.000 0.482 228 L N 0.704 121.866 121.223 -0.102 0.000 2.410 228 L HA 0.126 4.465 4.340 -0.002 0.000 0.273 228 L C 0.820 177.609 176.870 -0.134 0.000 1.144 228 L CA 0.000 54.780 54.840 -0.100 0.000 0.863 228 L CB 0.461 42.487 42.059 -0.055 0.000 1.140 228 L HN -0.319 nan 8.230 nan 0.000 0.463 229 K N 1.113 121.408 120.400 -0.175 0.000 2.098 229 K HA 0.613 4.932 4.320 -0.002 0.000 0.258 229 K C 0.722 177.258 176.600 -0.108 0.000 0.973 229 K CA 0.502 56.664 56.287 -0.209 0.000 0.898 229 K CB 1.515 33.806 32.500 -0.348 0.000 1.057 229 K HN 0.640 nan 8.250 nan 0.000 0.447 230 G N -0.087 108.667 108.800 -0.077 0.000 2.234 230 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.235 230 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.235 230 G C 1.073 175.985 174.900 0.021 0.000 0.997 230 G CA 0.764 45.852 45.100 -0.019 0.000 0.623 230 G HN 0.658 nan 8.290 nan 0.000 0.514 231 T N -0.800 113.760 114.554 0.011 0.000 2.778 231 T HA 0.028 4.377 4.350 -0.002 0.000 0.269 231 T C 2.491 177.249 174.700 0.097 0.000 1.050 231 T CA 2.127 64.255 62.100 0.046 0.000 1.137 231 T CB -0.817 68.064 68.868 0.022 0.000 0.860 231 T HN 1.370 nan 8.240 nan 0.000 0.468 232 G N 1.726 110.574 108.800 0.080 0.000 2.402 232 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.216 232 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.216 232 G C 1.344 176.364 174.900 0.200 0.000 1.162 232 G CA 0.875 46.048 45.100 0.122 0.000 0.777 232 G HN 0.496 nan 8.290 nan 0.000 0.539 233 D N 0.233 120.722 120.400 0.148 0.000 2.178 233 D HA -0.059 4.580 4.640 -0.002 0.000 0.202 233 D C 2.377 178.760 176.300 0.139 0.000 0.974 233 D CA 0.209 54.297 54.000 0.146 0.000 0.841 233 D CB -0.079 40.785 40.800 0.108 0.000 0.953 233 D HN 0.299 nan 8.370 nan 0.000 0.478 234 L N -0.136 121.165 121.223 0.130 0.000 2.027 234 L HA -0.145 4.194 4.340 -0.002 0.000 0.206 234 L C 2.328 179.284 176.870 0.143 0.000 1.074 234 L CA 0.908 55.812 54.840 0.106 0.000 0.745 234 L CB -0.241 41.871 42.059 0.089 0.000 0.898 234 L HN -0.107 nan 8.230 nan 0.000 0.433 235 F N 0.583 120.560 119.950 0.046 0.000 2.043 235 F HA -0.357 4.169 4.527 -0.002 0.000 0.297 235 F C 2.551 178.394 175.800 0.071 0.000 1.118 235 F CA 2.246 60.281 58.000 0.058 0.000 1.202 235 F CB -0.785 38.261 39.000 0.077 0.000 0.965 235 F HN 0.174 nan 8.300 nan 0.000 0.482 236 C N 0.458 119.883 119.300 0.209 0.000 2.425 236 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 236 C C 3.152 178.152 174.990 0.017 0.000 1.280 236 C CA 1.042 60.119 59.018 0.098 0.000 1.744 236 C CB -1.944 25.922 27.740 0.210 0.000 1.989 236 C HN 0.656 nan 8.230 nan 0.000 0.491 237 A N -0.223 122.620 122.820 0.039 0.000 1.969 237 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 237 A C 2.083 179.647 177.584 -0.033 0.000 1.169 237 A CA 2.004 54.052 52.037 0.017 0.000 0.635 237 A CB -0.521 18.498 19.000 0.031 0.000 0.810 237 A HN 0.571 nan 8.150 nan 0.000 0.445 238 Q N -0.784 118.971 119.800 -0.075 0.000 2.137 238 Q HA -0.007 4.331 4.340 -0.002 0.000 0.198 238 Q C 1.838 177.733 176.000 -0.174 0.000 0.960 238 Q CA 1.271 57.007 55.803 -0.112 0.000 0.847 238 Q CB -0.448 28.223 28.738 -0.113 0.000 0.915 238 Q HN 0.493 nan 8.270 nan 0.000 0.448 239 L N -0.017 121.034 121.223 -0.287 0.000 2.046 239 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 239 L C 2.041 178.819 176.870 -0.153 0.000 1.077 239 L CA 1.620 56.270 54.840 -0.316 0.000 0.747 239 L CB -0.825 40.951 42.059 -0.471 0.000 0.896 239 L HN 0.410 nan 8.230 nan 0.000 0.432 240 I N -1.036 119.493 120.570 -0.070 0.000 2.315 240 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 240 I C 2.367 178.469 176.117 -0.024 0.000 1.117 240 I CA 1.560 62.858 61.300 -0.003 0.000 1.404 240 I CB -0.476 37.552 38.000 0.047 0.000 1.071 240 I HN 0.281 nan 8.210 nan 0.000 0.419 241 S N 0.677 116.351 115.700 -0.043 0.000 2.353 241 S HA -0.130 4.339 4.470 -0.002 0.000 0.222 241 S C 2.089 176.656 174.600 -0.055 0.000 1.035 241 S CA 1.327 59.501 58.200 -0.043 0.000 1.025 241 S CB -1.290 61.881 63.200 -0.049 0.000 0.902 241 S HN 0.672 nan 8.310 nan 0.000 0.440 242 G N 1.896 110.649 108.800 -0.079 0.000 2.446 242 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.217 242 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.217 242 G C 1.363 176.215 174.900 -0.080 0.000 1.168 242 G CA 0.798 45.846 45.100 -0.085 0.000 0.771 242 G HN 0.419 nan 8.290 nan 0.000 0.551 243 L N 0.002 121.171 121.223 -0.091 0.000 2.013 243 L HA -0.080 4.259 4.340 -0.002 0.000 0.212 243 L C 2.879 179.726 176.870 -0.039 0.000 1.073 243 L CA 0.857 55.648 54.840 -0.080 0.000 0.753 243 L CB -0.417 41.598 42.059 -0.073 0.000 0.890 243 L HN 0.194 nan 8.230 nan 0.000 0.432 244 L N -0.600 120.609 121.223 -0.022 0.000 2.291 244 L HA -0.122 4.217 4.340 -0.002 0.000 0.214 244 L C 1.966 178.826 176.870 -0.018 0.000 1.120 244 L CA 0.727 55.562 54.840 -0.009 0.000 0.799 244 L CB -0.418 41.641 42.059 -0.000 0.000 0.925 244 L HN 0.228 nan 8.230 nan 0.000 0.446 245 K N 0.384 120.766 120.400 -0.030 0.000 2.417 245 K HA 0.179 4.498 4.320 -0.002 0.000 0.196 245 K C 1.178 177.759 176.600 -0.032 0.000 1.023 245 K CA 0.715 56.983 56.287 -0.031 0.000 1.122 245 K CB 0.608 33.085 32.500 -0.038 0.000 0.850 245 K HN 0.356 nan 8.250 nan 0.000 0.521 246 G N 1.735 110.516 108.800 -0.032 0.000 2.175 246 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.244 246 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.244 246 G C -0.035 174.839 174.900 -0.042 0.000 0.982 246 G CA -0.192 44.889 45.100 -0.032 0.000 0.641 246 G HN 0.125 nan 8.290 nan 0.000 0.527 247 K N 0.817 121.184 120.400 -0.056 0.000 2.237 247 K HA 0.661 4.980 4.320 -0.002 0.000 0.270 247 K C 0.824 177.375 176.600 -0.081 0.000 1.015 247 K CA 0.324 56.572 56.287 -0.064 0.000 0.949 247 K CB 1.311 33.767 32.500 -0.073 0.000 0.976 247 K HN 0.641 nan 8.250 nan 0.000 0.472 248 A N 2.974 125.749 122.820 -0.074 0.000 2.386 248 A HA 0.101 4.420 4.320 -0.002 0.000 0.248 248 A C 1.640 179.144 177.584 -0.133 0.000 1.082 248 A CA -0.393 51.590 52.037 -0.089 0.000 0.789 248 A CB 0.141 19.105 19.000 -0.060 0.000 1.025 248 A HN 0.869 nan 8.150 nan 0.000 0.490 249 L N 1.237 122.345 121.223 -0.191 0.000 1.965 249 L HA -0.256 4.082 4.340 -0.002 0.000 0.226 249 L C 2.619 179.370 176.870 -0.197 0.000 1.083 249 L CA 2.637 57.300 54.840 -0.296 0.000 0.790 249 L CB -0.564 41.273 42.059 -0.371 0.000 0.898 249 L HN 0.929 nan 8.230 nan 0.000 0.439 250 T N -1.266 113.220 114.554 -0.113 0.000 2.759 250 T HA -0.241 4.108 4.350 -0.002 0.000 0.269 250 T C 1.382 176.082 174.700 0.001 0.000 1.042 250 T CA 1.679 63.751 62.100 -0.047 0.000 1.140 250 T CB -0.344 68.509 68.868 -0.026 0.000 0.864 250 T HN 0.436 nan 8.240 nan 0.000 0.455 251 D N 0.964 121.356 120.400 -0.013 0.000 2.144 251 D HA 0.016 4.655 4.640 -0.002 0.000 0.200 251 D C 2.193 178.489 176.300 -0.008 0.000 0.978 251 D CA 1.089 55.100 54.000 0.020 0.000 0.833 251 D CB -0.281 40.514 40.800 -0.010 0.000 0.961 251 D HN 0.348 nan 8.370 nan 0.000 0.470 252 A N -0.200 122.575 122.820 -0.075 0.000 1.898 252 A HA -0.069 4.250 4.320 -0.002 0.000 0.216 252 A C 2.454 179.966 177.584 -0.120 0.000 1.181 252 A CA 1.443 53.408 52.037 -0.121 0.000 0.620 252 A CB -0.699 18.190 19.000 -0.186 0.000 0.819 252 A HN 0.201 nan 8.150 nan 0.000 0.442 253 V N -0.534 119.332 119.914 -0.080 0.000 2.427 253 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 253 V C 2.394 178.603 176.094 0.192 0.000 1.051 253 V CA 2.169 64.479 62.300 0.017 0.000 1.048 253 V CB -1.062 30.814 31.823 0.087 0.000 0.666 253 V HN 0.822 nan 8.190 nan 0.000 0.456 254 H N 0.055 119.156 119.070 0.052 0.000 2.395 254 H HA -0.059 4.496 4.556 -0.002 0.000 0.299 254 H C 2.630 177.996 175.328 0.063 0.000 1.070 254 H CA 1.130 57.237 56.048 0.098 0.000 1.356 254 H CB 0.289 30.087 29.762 0.060 0.000 1.401 254 H HN 0.301 nan 8.280 nan 0.000 0.524 255 R N 0.107 120.613 120.500 0.010 0.000 2.073 255 R HA -0.029 4.309 4.340 -0.002 0.000 0.229 255 R C 2.575 178.832 176.300 -0.073 0.000 1.120 255 R CA 0.844 56.883 56.100 -0.102 0.000 0.967 255 R CB -0.113 30.126 30.300 -0.103 0.000 0.862 255 R HN 0.254 nan 8.270 nan 0.000 0.436 256 A N 0.805 123.570 122.820 -0.092 0.000 1.902 256 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 256 A C 2.353 179.986 177.584 0.081 0.000 1.181 256 A CA 1.766 53.706 52.037 -0.162 0.000 0.623 256 A CB -1.039 17.600 19.000 -0.602 0.000 0.818 256 A HN 0.462 nan 8.150 nan 0.000 0.443 257 G N -0.454 108.514 108.800 0.281 0.000 2.408 257 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.217 257 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.217 257 G C 1.533 176.385 174.900 -0.080 0.000 1.150 257 G CA 0.908 46.215 45.100 0.346 0.000 0.776 257 G HN 0.418 nan 8.290 nan 0.000 0.542 258 L N -0.361 120.810 121.223 -0.088 0.000 2.156 258 L HA 0.041 4.380 4.340 -0.002 0.000 0.208 258 L C 3.028 179.832 176.870 -0.109 0.000 1.095 258 L CA 0.412 55.151 54.840 -0.167 0.000 0.770 258 L CB -0.291 41.664 42.059 -0.173 0.000 0.914 258 L HN 0.112 nan 8.230 nan 0.000 0.439 259 R N 0.289 120.750 120.500 -0.066 0.000 2.073 259 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 259 R C 2.120 178.408 176.300 -0.019 0.000 1.134 259 R CA 1.456 57.529 56.100 -0.046 0.000 0.952 259 R CB -0.539 29.736 30.300 -0.041 0.000 0.850 259 R HN 0.191 nan 8.270 nan 0.000 0.433 260 V N 1.832 121.754 119.914 0.014 0.000 2.343 260 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 260 V C 2.562 178.653 176.094 -0.004 0.000 1.051 260 V CA 1.665 63.987 62.300 0.037 0.000 1.036 260 V CB -0.589 31.299 31.823 0.108 0.000 0.654 260 V HN 0.322 nan 8.190 nan 0.000 0.451 261 L N -0.115 121.067 121.223 -0.068 0.000 2.017 261 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 261 L C 2.611 179.465 176.870 -0.028 0.000 1.073 261 L CA 2.183 56.977 54.840 -0.076 0.000 0.745 261 L CB -0.273 41.682 42.059 -0.173 0.000 0.894 261 L HN 0.461 nan 8.230 nan 0.000 0.432 262 E N -0.447 119.733 120.200 -0.034 0.000 2.021 262 E HA -0.256 4.093 4.350 -0.002 0.000 0.200 262 E C 2.103 178.724 176.600 0.036 0.000 1.015 262 E CA 2.422 58.816 56.400 -0.010 0.000 0.824 262 E CB -0.122 29.556 29.700 -0.036 0.000 0.762 262 E HN 0.382 nan 8.360 nan 0.000 0.454 263 V N 1.206 121.141 119.914 0.036 0.000 2.278 263 V HA -0.359 3.760 4.120 -0.002 0.000 0.251 263 V C 2.541 178.689 176.094 0.090 0.000 1.062 263 V CA 2.398 64.745 62.300 0.078 0.000 1.038 263 V CB -0.538 31.314 31.823 0.049 0.000 0.646 263 V HN 0.418 nan 8.190 nan 0.000 0.447 264 M N -1.167 118.463 119.600 0.050 0.000 2.159 264 M HA -0.166 4.313 4.480 -0.002 0.000 0.263 264 M C 2.439 178.769 176.300 0.049 0.000 1.063 264 M CA 1.737 57.058 55.300 0.035 0.000 1.110 264 M CB -0.433 32.178 32.600 0.019 0.000 1.374 264 M HN 0.217 nan 8.290 nan 0.000 0.411 265 R N -0.949 119.591 120.500 0.066 0.000 2.075 265 R HA -0.168 4.170 4.340 -0.002 0.000 0.232 265 R C 2.193 178.573 176.300 0.133 0.000 1.126 265 R CA 1.440 57.587 56.100 0.078 0.000 0.963 265 R CB -0.430 29.911 30.300 0.068 0.000 0.858 265 R HN 0.318 nan 8.270 nan 0.000 0.435 266 Y N 1.622 121.927 120.300 0.008 0.000 2.200 266 Y HA -0.172 4.377 4.550 -0.002 0.000 0.290 266 Y C 2.145 178.070 175.900 0.042 0.000 1.137 266 Y CA 1.507 59.619 58.100 0.020 0.000 1.163 266 Y CB -0.476 37.979 38.460 -0.008 0.000 0.988 266 Y HN -0.066 nan 8.280 nan 0.000 0.518 267 T N 0.506 115.032 114.554 -0.046 0.000 2.674 267 T HA -0.229 4.120 4.350 -0.002 0.000 0.265 267 T C 1.800 176.474 174.700 -0.043 0.000 1.039 267 T CA 1.926 63.960 62.100 -0.110 0.000 1.150 267 T CB -0.272 68.568 68.868 -0.046 0.000 0.864 267 T HN 0.433 nan 8.240 nan 0.000 0.427 268 Q N 0.613 120.410 119.800 -0.005 0.000 2.050 268 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 268 Q C 2.531 178.535 176.000 0.006 0.000 0.980 268 Q CA 1.339 57.145 55.803 0.005 0.000 0.840 268 Q CB -0.237 28.509 28.738 0.014 0.000 0.898 268 Q HN 0.576 nan 8.270 nan 0.000 0.424 269 Q N 0.181 119.991 119.800 0.017 0.000 2.135 269 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 269 Q C 1.353 177.343 176.000 -0.017 0.000 0.981 269 Q CA 1.525 57.342 55.803 0.022 0.000 0.856 269 Q CB -0.064 28.725 28.738 0.085 0.000 0.902 269 Q HN 0.467 nan 8.270 nan 0.000 0.425 270 H N 0.569 119.529 119.070 -0.182 0.000 2.556 270 H HA 0.038 4.593 4.556 -0.002 0.000 0.268 270 H C -0.417 174.841 175.328 -0.116 0.000 0.996 270 H CA 0.817 56.737 56.048 -0.213 0.000 1.157 270 H CB 0.296 29.826 29.762 -0.387 0.000 1.355 270 H HN 0.223 nan 8.280 nan 0.000 0.597 271 E N 0.252 120.442 120.200 -0.016 0.000 2.240 271 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 271 E C -0.665 175.947 176.600 0.020 0.000 1.385 271 E CA 0.848 57.239 56.400 -0.015 0.000 0.686 271 E CB -1.663 28.010 29.700 -0.046 0.000 1.125 271 E HN 0.370 nan 8.360 nan 0.000 0.359 272 S N -0.399 115.325 115.700 0.041 0.000 2.599 272 S HA 0.452 4.921 4.470 -0.002 0.000 0.287 272 S C 0.014 174.641 174.600 0.044 0.000 1.105 272 S CA -0.700 57.536 58.200 0.060 0.000 0.899 272 S CB 1.423 64.666 63.200 0.073 0.000 1.100 272 S HN 0.053 nan 8.310 nan 0.000 0.482 273 D N 1.166 121.611 120.400 0.075 0.000 2.395 273 D HA 0.296 4.935 4.640 -0.002 0.000 0.213 273 D C -0.437 175.906 176.300 0.071 0.000 1.110 273 D CA 0.293 54.337 54.000 0.074 0.000 0.835 273 D CB 0.494 41.367 40.800 0.123 0.000 0.965 273 D HN 0.400 nan 8.370 nan 0.000 0.505 274 E N 0.603 120.824 120.200 0.036 0.000 2.272 274 E HA 0.308 4.657 4.350 -0.002 0.000 0.269 274 E C 0.158 176.723 176.600 -0.059 0.000 0.877 274 E CA -0.679 55.706 56.400 -0.025 0.000 0.755 274 E CB 2.761 32.395 29.700 -0.109 0.000 1.192 274 E HN 0.020 nan 8.360 nan 0.000 0.422 275 L N 2.348 123.535 121.223 -0.060 0.000 2.516 275 L HA 0.119 4.458 4.340 -0.002 0.000 0.288 275 L C 0.363 177.188 176.870 -0.075 0.000 1.246 275 L CA 0.721 55.529 54.840 -0.053 0.000 0.844 275 L CB 0.031 42.072 42.059 -0.031 0.000 1.106 275 L HN 0.402 nan 8.230 nan 0.000 0.509 276 I N 3.030 123.562 120.570 -0.063 0.000 2.534 276 I HA 0.231 4.399 4.170 -0.002 0.000 0.286 276 I C -0.534 175.624 176.117 0.068 0.000 1.094 276 I CA -0.467 60.790 61.300 -0.072 0.000 1.055 276 I CB 1.894 39.734 38.000 -0.265 0.000 1.225 276 I HN 0.391 nan 8.210 nan 0.000 0.435 277 L N 8.031 129.283 121.223 0.048 0.000 2.433 277 L HA 0.280 4.619 4.340 -0.002 0.000 0.275 277 L C -1.888 175.025 176.870 0.073 0.000 1.128 277 L CA -1.269 53.605 54.840 0.057 0.000 0.875 277 L CB -0.006 42.059 42.059 0.010 0.000 1.171 277 L HN 0.301 nan 8.230 nan 0.000 0.463 278 P HA 0.396 nan 4.420 nan 0.000 0.280 278 P C -2.655 174.537 177.300 -0.180 0.000 1.272 278 P CA -2.110 60.821 63.100 -0.282 0.000 0.819 278 P CB 0.264 31.539 31.700 -0.708 0.000 1.122 279 P HA 0.048 nan 4.420 nan 0.000 0.266 279 P C -0.958 176.274 177.300 -0.113 0.000 1.195 279 P CA 0.090 63.119 63.100 -0.118 0.000 0.768 279 P CB 0.451 32.086 31.700 -0.108 0.000 0.838 280 L N 0.000 121.175 121.223 -0.080 0.000 2.949 280 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 280 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 280 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502