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 1fcu_1_A DATA FIRST_RESID 10 DATA SEQUENCE EFNVYWNVPT FMcHKYGLRF EEVSEKYGIL QNWMDKFRGE EIAILYDPGM DATA SEQUENCE FPALLKDPNG NVVARNGGVP QLGNLTKHLQ VFRDHLINQI PDKSFPGVGV DATA SEQUENCE IDFESWRPIF RQNWASLQPY KKLSVEVVRR EHPFWDDQRV EQEAKRRFEK DATA SEQUENCE YGQLFMEETL KAAKRMRPAA NWGYYAYPYc YNLTPNQPSA QcEATTMQEN DATA SEQUENCE DKMSWLFESE DVLLPSVYLR WNLTSGERVG LVGGRVKEAL RIARQMTTSR DATA SEQUENCE KKVLPYYWYK YQDRRDTDLS RADLEATLRK ITDLGADGFI IWGSSDDINT DATA SEQUENCE KAKcLQFREY LNNELGPAVK RIAL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.724 176.600 0.206 0.000 1.382 10 E CA 0.000 56.467 56.400 0.112 0.000 0.976 10 E CB 0.000 29.737 29.700 0.061 0.000 0.812 11 F N 2.456 122.407 119.950 0.002 0.000 2.617 11 F HA 0.493 5.019 4.527 -0.001 0.000 0.325 11 F C -1.366 174.406 175.800 -0.047 0.000 1.179 11 F CA -0.306 57.697 58.000 0.005 0.000 0.965 11 F CB 1.317 40.333 39.000 0.025 0.000 1.232 11 F HN 0.351 nan 8.300 nan 0.000 0.461 12 N N 4.207 122.707 118.700 -0.334 0.000 2.354 12 N HA 0.600 5.339 4.740 -0.001 0.000 0.287 12 N C -1.600 173.573 175.510 -0.562 0.000 1.016 12 N CA -0.763 52.065 53.050 -0.371 0.000 0.871 12 N CB 2.535 40.819 38.487 -0.339 0.000 1.299 12 N HN 0.193 nan 8.380 nan 0.000 0.482 13 V N 2.724 122.304 119.914 -0.557 0.000 2.439 13 V HA 0.329 4.448 4.120 -0.001 0.000 0.282 13 V C -0.734 175.072 176.094 -0.480 0.000 1.039 13 V CA -0.413 61.507 62.300 -0.633 0.000 0.913 13 V CB 0.049 31.506 31.823 -0.609 0.000 0.983 13 V HN 0.563 nan 8.190 nan 0.000 0.460 14 Y N 2.256 122.444 120.300 -0.186 0.000 2.387 14 Y HA 0.378 4.927 4.550 -0.001 0.000 0.336 14 Y C -0.023 175.978 175.900 0.169 0.000 1.067 14 Y CA -0.591 57.511 58.100 0.002 0.000 1.114 14 Y CB 1.674 40.114 38.460 -0.033 0.000 1.208 14 Y HN 0.673 nan 8.280 nan 0.000 0.458 15 W N 5.512 126.916 121.300 0.172 0.000 2.316 15 W HA 0.256 4.916 4.660 -0.000 0.000 0.308 15 W C -0.586 176.078 176.519 0.241 0.000 1.106 15 W CA -0.299 57.165 57.345 0.199 0.000 1.262 15 W CB 0.925 30.493 29.460 0.181 0.000 1.233 15 W HN 0.682 nan 8.180 nan 0.000 0.447 16 N N 5.322 123.997 118.700 -0.041 0.000 2.553 16 N HA 0.119 4.858 4.740 -0.001 0.000 0.298 16 N C -1.516 173.963 175.510 -0.052 0.000 1.596 16 N CA -0.050 53.050 53.050 0.084 0.000 0.910 16 N CB 0.641 39.265 38.487 0.229 0.000 1.336 16 N HN 0.030 nan 8.380 nan 0.000 0.497 17 V N 2.498 122.075 119.914 -0.563 0.000 2.472 17 V HA 0.396 4.515 4.120 -0.001 0.000 0.290 17 V C -1.875 174.052 176.094 -0.277 0.000 1.037 17 V CA -1.436 60.495 62.300 -0.617 0.000 0.908 17 V CB 1.617 32.815 31.823 -1.043 0.000 0.985 17 V HN 0.201 nan 8.190 nan 0.000 0.454 18 P HA 0.096 nan 4.420 nan 0.000 0.220 18 P C 0.840 177.879 177.300 -0.435 0.000 1.806 18 P CA -0.107 62.768 63.100 -0.376 0.000 0.976 18 P CB -0.252 31.016 31.700 -0.719 0.000 1.952 19 T N -2.873 111.580 114.554 -0.168 0.000 3.163 19 T HA -0.111 4.238 4.350 -0.001 0.000 0.260 19 T C 1.389 175.958 174.700 -0.218 0.000 1.156 19 T CA 0.098 62.076 62.100 -0.203 0.000 1.072 19 T CB -1.210 67.518 68.868 -0.234 0.000 0.937 19 T HN 0.194 nan 8.240 nan 0.000 0.528 20 F N 1.250 120.985 119.950 -0.358 0.000 2.250 20 F HA 0.152 4.678 4.527 -0.001 0.000 0.301 20 F C 1.980 177.443 175.800 -0.561 0.000 1.077 20 F CA 0.518 58.005 58.000 -0.855 0.000 1.348 20 F CB -0.872 37.889 39.000 -0.398 0.000 1.040 20 F HN 0.056 nan 8.300 nan 0.000 0.509 21 M N -0.211 118.641 119.600 -1.247 0.000 2.460 21 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 21 M C 1.476 177.576 176.300 -0.333 0.000 1.071 21 M CA 0.847 55.662 55.300 -0.809 0.000 1.096 21 M CB -0.539 31.587 32.600 -0.790 0.000 1.408 21 M HN 0.389 nan 8.290 nan 0.000 0.463 22 c N -1.416 117.109 118.600 -0.125 0.000 2.634 22 c HA 0.042 4.611 4.570 -0.001 0.000 0.268 22 c C 2.175 176.401 174.090 0.227 0.000 1.322 22 c CA -0.049 56.398 56.329 0.197 0.000 1.737 22 c CB -1.445 41.344 42.510 0.464 0.000 1.976 22 c HN 0.559 nan 8.230 nan 0.000 0.547 23 H N 2.292 121.384 119.070 0.035 0.000 2.422 23 H HA -0.152 4.404 4.556 -0.001 0.000 0.298 23 H C 1.983 177.275 175.328 -0.059 0.000 1.098 23 H CA 1.414 57.486 56.048 0.040 0.000 1.315 23 H CB 0.058 29.862 29.762 0.071 0.000 1.382 23 H HN 0.474 nan 8.280 nan 0.000 0.523 24 K N 0.782 121.123 120.400 -0.099 0.000 2.515 24 K HA -0.107 4.212 4.320 -0.001 0.000 0.196 24 K C 0.543 176.999 176.600 -0.240 0.000 1.038 24 K CA 1.128 57.293 56.287 -0.204 0.000 0.967 24 K CB -0.669 31.667 32.500 -0.274 0.000 0.780 24 K HN 0.510 nan 8.250 nan 0.000 0.483 25 Y N -0.046 120.306 120.300 0.086 0.000 2.457 25 Y HA 0.310 4.859 4.550 -0.001 0.000 0.263 25 Y C 1.271 177.203 175.900 0.054 0.000 1.164 25 Y CA -0.305 57.833 58.100 0.063 0.000 1.274 25 Y CB 0.672 39.170 38.460 0.065 0.000 1.097 25 Y HN 0.248 nan 8.280 nan 0.000 0.523 26 G N 0.820 109.704 108.800 0.140 0.000 2.157 26 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.239 26 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.239 26 G C -0.232 174.701 174.900 0.056 0.000 0.982 26 G CA -0.176 44.969 45.100 0.075 0.000 0.650 26 G HN 0.245 nan 8.290 nan 0.000 0.527 27 L N -0.143 121.161 121.223 0.135 0.000 2.262 27 L HA 0.600 4.939 4.340 -0.001 0.000 0.288 27 L C 1.295 178.290 176.870 0.209 0.000 1.035 27 L CA -0.765 54.128 54.840 0.087 0.000 0.820 27 L CB 1.316 43.454 42.059 0.130 0.000 1.204 27 L HN 0.053 nan 8.230 nan 0.000 0.424 28 R N 2.201 122.700 120.500 -0.002 0.000 2.397 28 R HA 0.227 4.566 4.340 -0.001 0.000 0.241 28 R C -0.239 176.155 176.300 0.157 0.000 0.914 28 R CA -0.315 55.709 56.100 -0.126 0.000 1.071 28 R CB 0.257 30.368 30.300 -0.316 0.000 1.116 28 R HN 0.523 nan 8.270 nan 0.000 0.524 29 F N 2.010 121.962 119.950 0.002 0.000 3.100 29 F HA -0.305 4.222 4.527 -0.001 0.000 0.283 29 F C 1.851 177.580 175.800 -0.119 0.000 0.900 29 F CA 1.165 59.152 58.000 -0.022 0.000 1.010 29 F CB -1.038 38.015 39.000 0.088 0.000 1.029 29 F HN 0.292 nan 8.300 nan 0.000 0.637 30 E N 1.456 121.622 120.200 -0.058 0.000 2.209 30 E HA -0.255 4.094 4.350 -0.001 0.000 0.196 30 E C 1.741 178.264 176.600 -0.128 0.000 0.993 30 E CA 1.784 58.129 56.400 -0.091 0.000 0.819 30 E CB -0.457 29.177 29.700 -0.109 0.000 0.745 30 E HN 0.759 nan 8.360 nan 0.000 0.477 31 E N 1.919 122.024 120.200 -0.158 0.000 2.333 31 E HA -0.105 4.245 4.350 -0.001 0.000 0.198 31 E C 2.177 178.662 176.600 -0.192 0.000 1.007 31 E CA 0.853 57.121 56.400 -0.220 0.000 0.845 31 E CB -0.683 28.875 29.700 -0.236 0.000 0.766 31 E HN 0.198 nan 8.360 nan 0.000 0.507 32 V N 2.299 122.110 119.914 -0.170 0.000 2.231 32 V HA -0.343 3.777 4.120 -0.001 0.000 0.250 32 V C 2.725 178.733 176.094 -0.143 0.000 1.058 32 V CA 2.708 64.853 62.300 -0.258 0.000 1.022 32 V CB -0.749 30.628 31.823 -0.743 0.000 0.640 32 V HN 0.522 nan 8.190 nan 0.000 0.445 33 S N -1.477 114.139 115.700 -0.141 0.000 2.441 33 S HA -0.028 4.441 4.470 -0.001 0.000 0.224 33 S C 1.780 176.315 174.600 -0.109 0.000 1.043 33 S CA 0.678 58.823 58.200 -0.092 0.000 0.948 33 S CB -0.209 62.957 63.200 -0.056 0.000 0.810 33 S HN 0.638 nan 8.310 nan 0.000 0.504 34 E N 1.602 121.719 120.200 -0.139 0.000 2.051 34 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 34 E C 2.001 178.467 176.600 -0.223 0.000 0.991 34 E CA 1.145 57.453 56.400 -0.153 0.000 0.799 34 E CB 0.019 29.629 29.700 -0.150 0.000 0.748 34 E HN 0.517 nan 8.360 nan 0.000 0.449 35 K N -0.717 119.453 120.400 -0.384 0.000 2.262 35 K HA 0.039 4.358 4.320 -0.001 0.000 0.200 35 K C 1.595 177.887 176.600 -0.513 0.000 1.058 35 K CA 0.503 56.454 56.287 -0.560 0.000 0.974 35 K CB 0.257 32.134 32.500 -1.038 0.000 0.910 35 K HN 0.201 nan 8.250 nan 0.000 0.484 36 Y N 0.214 120.467 120.300 -0.079 0.000 2.462 36 Y HA 0.162 4.712 4.550 -0.001 0.000 0.261 36 Y C 1.316 177.184 175.900 -0.052 0.000 1.146 36 Y CA 0.090 58.154 58.100 -0.062 0.000 1.283 36 Y CB 0.754 39.173 38.460 -0.068 0.000 1.090 36 Y HN 0.253 nan 8.280 nan 0.000 0.526 37 G N 1.398 110.213 108.800 0.024 0.000 2.148 37 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 37 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 37 G C 0.060 174.946 174.900 -0.023 0.000 0.981 37 G CA -0.001 45.096 45.100 -0.005 0.000 0.670 37 G HN 0.342 nan 8.290 nan 0.000 0.528 38 I N 1.128 121.693 120.570 -0.008 0.000 2.496 38 I HA 0.221 4.391 4.170 -0.001 0.000 0.285 38 I C 1.322 177.400 176.117 -0.066 0.000 1.080 38 I CA -0.560 60.718 61.300 -0.037 0.000 1.404 38 I CB 0.724 38.749 38.000 0.042 0.000 1.403 38 I HN 0.009 nan 8.210 nan 0.000 0.539 39 L N 7.077 128.206 121.223 -0.157 0.000 2.455 39 L HA 0.153 4.493 4.340 -0.001 0.000 0.272 39 L C 0.107 177.002 176.870 0.042 0.000 1.174 39 L CA 0.486 55.243 54.840 -0.137 0.000 0.869 39 L CB 0.082 41.913 42.059 -0.381 0.000 1.130 39 L HN 0.634 nan 8.230 nan 0.000 0.474 40 Q N 2.975 122.833 119.800 0.096 0.000 2.289 40 Q HA 0.279 4.618 4.340 -0.001 0.000 0.270 40 Q C -1.045 175.080 176.000 0.208 0.000 1.038 40 Q CA -0.945 54.970 55.803 0.186 0.000 0.812 40 Q CB 1.839 30.626 28.738 0.082 0.000 1.300 40 Q HN 0.555 nan 8.270 nan 0.000 0.427 41 N N 2.100 120.958 118.700 0.263 0.000 2.353 41 N HA -0.084 4.655 4.740 -0.001 0.000 0.248 41 N C -0.619 175.061 175.510 0.284 0.000 1.240 41 N CA 0.290 53.498 53.050 0.264 0.000 0.862 41 N CB 0.286 38.920 38.487 0.247 0.000 1.086 41 N HN 0.545 nan 8.380 nan 0.000 0.453 42 W N 4.014 125.374 121.300 0.100 0.000 2.409 42 W HA -0.073 4.587 4.660 -0.001 0.000 0.338 42 W C 0.805 177.385 176.519 0.102 0.000 1.273 42 W CA 0.354 57.747 57.345 0.080 0.000 1.299 42 W CB -0.077 29.419 29.460 0.061 0.000 1.192 42 W HN 0.616 nan 8.180 nan 0.000 0.565 43 M N 4.446 123.823 119.600 -0.371 0.000 2.818 43 M HA -0.370 4.109 4.480 -0.001 0.000 0.194 43 M C 0.644 176.930 176.300 -0.023 0.000 0.586 43 M CA 1.605 56.660 55.300 -0.409 0.000 0.664 43 M CB -1.732 30.408 32.600 -0.767 0.000 2.418 43 M HN 0.682 nan 8.290 nan 0.000 0.517 44 D N 0.992 121.471 120.400 0.132 0.000 2.751 44 D HA -0.150 4.490 4.640 -0.001 0.000 0.233 44 D C -0.020 176.524 176.300 0.407 0.000 1.149 44 D CA 1.562 55.767 54.000 0.341 0.000 0.682 44 D CB -0.027 41.054 40.800 0.468 0.000 1.068 44 D HN 0.594 nan 8.370 nan 0.000 0.429 45 K N -0.505 120.059 120.400 0.273 0.000 2.258 45 K HA 0.178 4.497 4.320 -0.001 0.000 0.264 45 K C 1.135 177.893 176.600 0.264 0.000 1.007 45 K CA -0.595 55.820 56.287 0.213 0.000 0.941 45 K CB 0.330 32.911 32.500 0.136 0.000 0.966 45 K HN 0.026 nan 8.250 nan 0.000 0.480 46 F N 1.968 121.902 119.950 -0.027 0.000 2.128 46 F HA -0.018 4.508 4.527 -0.001 0.000 0.295 46 F C 0.488 176.297 175.800 0.015 0.000 1.100 46 F CA 1.259 59.269 58.000 0.016 0.000 1.260 46 F CB 0.317 39.216 39.000 -0.168 0.000 1.009 46 F HN 0.301 nan 8.300 nan 0.000 0.476 47 R N -0.215 120.200 120.500 -0.142 0.000 2.393 47 R HA 0.553 4.892 4.340 -0.001 0.000 0.310 47 R C -0.113 176.135 176.300 -0.087 0.000 0.968 47 R CA 0.044 56.009 56.100 -0.226 0.000 0.867 47 R CB 1.276 31.421 30.300 -0.258 0.000 1.124 47 R HN 0.360 nan 8.270 nan 0.000 0.450 48 G N 0.852 109.621 108.800 -0.052 0.000 2.694 48 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.246 48 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.246 48 G C 0.034 175.033 174.900 0.164 0.000 1.205 48 G CA -0.446 44.697 45.100 0.071 0.000 0.891 48 G HN 0.500 nan 8.290 nan 0.000 0.515 49 E N 0.271 120.610 120.200 0.230 0.000 2.285 49 E HA -0.023 4.326 4.350 -0.001 0.000 0.194 49 E C 1.253 178.013 176.600 0.268 0.000 0.997 49 E CA 1.206 57.776 56.400 0.282 0.000 0.845 49 E CB 0.043 29.831 29.700 0.148 0.000 0.782 49 E HN 0.421 nan 8.360 nan 0.000 0.491 50 E N 0.641 120.991 120.200 0.251 0.000 2.102 50 E HA 0.268 4.618 4.350 -0.001 0.000 0.190 50 E C 1.034 177.786 176.600 0.253 0.000 0.971 50 E CA 0.253 56.800 56.400 0.246 0.000 0.821 50 E CB 0.850 30.713 29.700 0.272 0.000 0.777 50 E HN 0.296 nan 8.360 nan 0.000 0.460 51 I N -1.050 119.664 120.570 0.240 0.000 2.842 51 I HA 0.487 4.656 4.170 -0.001 0.000 0.297 51 I C -2.127 173.989 176.117 -0.002 0.000 1.380 51 I CA -0.757 60.615 61.300 0.121 0.000 1.018 51 I CB 2.034 40.070 38.000 0.060 0.000 1.311 51 I HN -0.101 nan 8.210 nan 0.000 0.439 52 A N 7.301 130.064 122.820 -0.094 0.000 2.437 52 A HA 0.711 5.031 4.320 -0.001 0.000 0.293 52 A C -1.767 175.665 177.584 -0.254 0.000 1.038 52 A CA -0.395 51.464 52.037 -0.297 0.000 0.708 52 A CB 1.310 20.033 19.000 -0.461 0.000 1.251 52 A HN 0.775 nan 8.150 nan 0.000 0.409 53 I N 2.337 122.694 120.570 -0.356 0.000 2.460 53 I HA 0.700 4.869 4.170 -0.001 0.000 0.298 53 I C -1.417 174.507 176.117 -0.322 0.000 0.989 53 I CA -1.301 59.815 61.300 -0.306 0.000 1.173 53 I CB 1.360 39.159 38.000 -0.336 0.000 1.338 53 I HN 0.593 nan 8.210 nan 0.000 0.456 54 L N 7.874 128.976 121.223 -0.202 0.000 2.342 54 L HA 0.400 4.739 4.340 -0.001 0.000 0.276 54 L C -1.337 175.513 176.870 -0.034 0.000 0.997 54 L CA -0.530 54.279 54.840 -0.051 0.000 0.838 54 L CB 1.185 43.326 42.059 0.136 0.000 1.224 54 L HN 0.517 nan 8.230 nan 0.000 0.416 55 Y N 1.878 122.264 120.300 0.145 0.000 2.393 55 Y HA 0.082 4.632 4.550 -0.000 0.000 0.338 55 Y C 0.726 176.734 175.900 0.181 0.000 1.029 55 Y CA -0.285 57.894 58.100 0.132 0.000 1.239 55 Y CB 0.646 39.172 38.460 0.111 0.000 1.170 55 Y HN 0.623 nan 8.280 nan 0.000 0.515 56 D N 2.687 123.307 120.400 0.367 0.000 2.735 56 D HA -0.151 4.488 4.640 -0.001 0.000 0.235 56 D C -2.557 174.028 176.300 0.476 0.000 1.175 56 D CA -0.130 54.110 54.000 0.399 0.000 0.683 56 D CB -0.132 40.853 40.800 0.308 0.000 1.008 56 D HN 0.234 nan 8.370 nan 0.000 0.416 57 P HA 0.501 nan 4.420 nan 0.000 0.279 57 P C 1.158 178.845 177.300 0.645 0.000 1.252 57 P CA 0.667 64.157 63.100 0.649 0.000 0.811 57 P CB 1.102 33.169 31.700 0.611 0.000 1.035 58 G N 1.282 110.370 108.800 0.481 0.000 2.528 58 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.262 58 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.262 58 G C -0.287 174.781 174.900 0.281 0.000 1.200 58 G CA 0.314 45.502 45.100 0.146 0.000 0.951 58 G HN 0.688 nan 8.290 nan 0.000 0.566 59 M N 0.214 120.065 119.600 0.418 0.000 2.850 59 M HA 0.486 4.966 4.480 -0.001 0.000 0.288 59 M C -0.639 175.709 176.300 0.080 0.000 1.450 59 M CA -0.417 55.038 55.300 0.259 0.000 0.555 59 M CB 0.121 32.834 32.600 0.188 0.000 1.507 59 M HN 0.331 nan 8.290 nan 0.000 0.415 60 F N 2.579 122.511 119.950 -0.031 0.000 2.572 60 F HA 0.193 4.720 4.527 -0.001 0.000 0.370 60 F C -1.685 174.075 175.800 -0.066 0.000 1.103 60 F CA -0.829 56.996 58.000 -0.292 0.000 1.286 60 F CB 0.058 38.879 39.000 -0.299 0.000 1.105 60 F HN 0.293 nan 8.300 nan 0.000 0.583 61 P HA 0.219 nan 4.420 nan 0.000 0.264 61 P C -1.044 176.525 177.300 0.448 0.000 1.193 61 P CA 0.206 63.375 63.100 0.114 0.000 0.763 61 P CB 0.649 32.262 31.700 -0.145 0.000 0.810 62 A N 3.505 126.555 122.820 0.385 0.000 2.604 62 A HA 0.620 4.940 4.320 -0.001 0.000 0.295 62 A C -1.521 176.268 177.584 0.343 0.000 1.067 62 A CA -0.672 51.665 52.037 0.500 0.000 0.683 62 A CB 0.952 20.173 19.000 0.370 0.000 1.281 62 A HN 0.390 nan 8.150 nan 0.000 0.407 63 L N 1.836 123.244 121.223 0.310 0.000 2.265 63 L HA 0.541 4.880 4.340 -0.001 0.000 0.289 63 L C -0.833 176.072 176.870 0.058 0.000 1.033 63 L CA -0.213 54.646 54.840 0.032 0.000 0.814 63 L CB 0.948 42.829 42.059 -0.296 0.000 1.203 63 L HN 0.583 nan 8.230 nan 0.000 0.423 64 L N 3.839 125.092 121.223 0.050 0.000 2.342 64 L HA 0.548 4.888 4.340 -0.001 0.000 0.271 64 L C -0.356 176.527 176.870 0.021 0.000 1.008 64 L CA -0.833 54.036 54.840 0.050 0.000 0.818 64 L CB 2.073 44.172 42.059 0.068 0.000 1.296 64 L HN 0.495 nan 8.230 nan 0.000 0.427 65 K N 1.408 121.819 120.400 0.020 0.000 2.206 65 K HA 0.352 4.671 4.320 -0.001 0.000 0.264 65 K C -1.143 175.466 176.600 0.015 0.000 0.967 65 K CA -0.876 55.416 56.287 0.009 0.000 0.844 65 K CB 1.734 34.235 32.500 0.002 0.000 1.099 65 K HN 0.405 nan 8.250 nan 0.000 0.441 66 D N 2.274 122.681 120.400 0.012 0.000 2.354 66 D HA 0.090 4.729 4.640 -0.001 0.000 0.247 66 D C -1.483 174.824 176.300 0.011 0.000 1.138 66 D CA -1.898 52.110 54.000 0.014 0.000 0.958 66 D CB 1.102 41.909 40.800 0.011 0.000 1.144 66 D HN 0.217 nan 8.370 nan 0.000 0.458 67 P HA -0.041 nan 4.420 nan 0.000 0.219 67 P C 0.736 178.040 177.300 0.006 0.000 1.150 67 P CA 0.748 63.854 63.100 0.009 0.000 0.814 67 P CB 0.340 32.045 31.700 0.009 0.000 0.787 68 N N -0.947 117.757 118.700 0.006 0.000 2.443 68 N HA -0.066 4.673 4.740 -0.001 0.000 0.184 68 N C 1.592 177.104 175.510 0.002 0.000 1.037 68 N CA 1.687 54.740 53.050 0.004 0.000 0.896 68 N CB -0.437 38.053 38.487 0.005 0.000 0.959 68 N HN 0.266 nan 8.380 nan 0.000 0.442 69 G N -0.540 108.262 108.800 0.002 0.000 2.284 69 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 69 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 69 G C 0.110 175.008 174.900 -0.003 0.000 1.009 69 G CA -0.254 44.846 45.100 -0.001 0.000 0.625 69 G HN 0.304 nan 8.290 nan 0.000 0.501 70 N N 0.417 119.116 118.700 -0.002 0.000 2.444 70 N HA 0.435 5.175 4.740 -0.001 0.000 0.255 70 N C 0.180 175.687 175.510 -0.005 0.000 1.255 70 N CA 0.011 53.058 53.050 -0.004 0.000 0.933 70 N CB 1.354 39.840 38.487 -0.002 0.000 1.143 70 N HN 0.185 nan 8.380 nan 0.000 0.453 71 V N 1.595 121.502 119.914 -0.011 0.000 2.406 71 V HA 0.193 4.312 4.120 -0.001 0.000 0.272 71 V C -0.012 176.078 176.094 -0.006 0.000 1.043 71 V CA -0.670 61.620 62.300 -0.016 0.000 0.915 71 V CB 1.077 32.879 31.823 -0.035 0.000 0.988 71 V HN 0.312 nan 8.190 nan 0.000 0.466 72 V N 4.059 123.977 119.914 0.006 0.000 2.394 72 V HA 0.658 4.777 4.120 -0.001 0.000 0.282 72 V C 0.547 176.658 176.094 0.028 0.000 1.031 72 V CA -0.678 61.634 62.300 0.019 0.000 0.881 72 V CB 1.345 33.186 31.823 0.031 0.000 0.982 72 V HN 0.905 nan 8.190 nan 0.000 0.451 73 A N 5.104 127.940 122.820 0.027 0.000 2.621 73 A HA 0.463 4.782 4.320 -0.001 0.000 0.329 73 A C 0.443 178.062 177.584 0.058 0.000 1.458 73 A CA -0.501 51.559 52.037 0.039 0.000 1.052 73 A CB -0.117 18.894 19.000 0.019 0.000 1.142 73 A HN 0.869 nan 8.150 nan 0.000 0.523 74 R N 3.019 123.572 120.500 0.088 0.000 2.401 74 R HA 0.059 4.399 4.340 -0.001 0.000 0.299 74 R C 0.404 176.757 176.300 0.088 0.000 1.064 74 R CA 0.247 56.405 56.100 0.097 0.000 1.000 74 R CB -0.151 30.228 30.300 0.131 0.000 0.973 74 R HN 0.907 nan 8.270 nan 0.000 0.438 75 N N 3.073 121.814 118.700 0.069 0.000 2.699 75 N HA -0.272 4.467 4.740 -0.001 0.000 0.256 75 N C 0.410 175.932 175.510 0.019 0.000 0.993 75 N CA 0.670 53.750 53.050 0.050 0.000 0.759 75 N CB -0.641 37.880 38.487 0.057 0.000 0.906 75 N HN 1.063 nan 8.380 nan 0.000 0.541 76 G N -1.579 107.233 108.800 0.020 0.000 2.258 76 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.233 76 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.233 76 G C 1.102 176.011 174.900 0.014 0.000 1.006 76 G CA 0.851 45.950 45.100 -0.002 0.000 0.620 76 G HN 1.605 nan 8.290 nan 0.000 0.511 77 G N -1.365 107.471 108.800 0.061 0.000 4.890 77 G HA2 0.019 3.978 3.960 -0.001 0.000 0.221 77 G HA3 0.019 3.978 3.960 -0.001 0.000 0.221 77 G C 1.138 176.155 174.900 0.195 0.000 1.472 77 G CA 2.140 47.307 45.100 0.112 0.000 0.962 77 G HN 2.269 nan 8.290 nan 0.000 0.671 78 V N -0.757 119.203 119.914 0.077 0.000 2.630 78 V HA 0.760 4.879 4.120 -0.001 0.000 0.305 78 V C -0.526 175.412 176.094 -0.261 0.000 1.046 78 V CA -1.006 61.275 62.300 -0.032 0.000 0.934 78 V CB 1.750 33.639 31.823 0.111 0.000 1.003 78 V HN 0.336 nan 8.190 nan 0.000 0.451 79 P HA -0.192 nan 4.420 nan 0.000 0.220 79 P C 1.396 178.560 177.300 -0.228 0.000 1.148 79 P CA 1.550 64.325 63.100 -0.542 0.000 0.803 79 P CB 0.197 31.403 31.700 -0.822 0.000 0.782 80 Q N 0.047 119.688 119.800 -0.264 0.000 2.291 80 Q HA -0.077 4.263 4.340 -0.001 0.000 0.205 80 Q C 1.820 177.586 176.000 -0.389 0.000 0.970 80 Q CA 1.146 56.676 55.803 -0.455 0.000 0.876 80 Q CB -0.980 27.588 28.738 -0.284 0.000 0.935 80 Q HN 0.352 nan 8.270 nan 0.000 0.455 81 L N 0.860 121.958 121.223 -0.208 0.000 2.640 81 L HA 0.336 4.675 4.340 -0.001 0.000 0.230 81 L C 0.950 177.775 176.870 -0.074 0.000 1.123 81 L CA -0.070 54.690 54.840 -0.134 0.000 0.900 81 L CB 0.371 42.380 42.059 -0.085 0.000 1.146 81 L HN 0.118 nan 8.230 nan 0.000 0.484 82 G N -0.391 108.384 108.800 -0.043 0.000 2.477 82 G HA2 0.116 4.075 3.960 -0.001 0.000 0.304 82 G HA3 0.116 4.075 3.960 -0.001 0.000 0.304 82 G C -0.633 174.406 174.900 0.232 0.000 1.175 82 G CA -0.375 44.768 45.100 0.071 0.000 0.907 82 G HN -0.005 nan 8.290 nan 0.000 0.509 83 N N 1.648 120.493 118.700 0.242 0.000 2.462 83 N HA 0.111 4.850 4.740 -0.001 0.000 0.242 83 N C 1.262 176.922 175.510 0.249 0.000 1.010 83 N CA -0.504 52.657 53.050 0.185 0.000 0.939 83 N CB 1.324 39.871 38.487 0.100 0.000 1.127 83 N HN 0.383 nan 8.380 nan 0.000 0.509 84 L N 2.851 124.104 121.223 0.049 0.000 2.017 84 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 84 L C 2.238 179.050 176.870 -0.098 0.000 1.073 84 L CA 1.751 56.438 54.840 -0.255 0.000 0.745 84 L CB -0.387 41.410 42.059 -0.435 0.000 0.894 84 L HN 0.679 nan 8.230 nan 0.000 0.432 85 T N -2.274 112.243 114.554 -0.061 0.000 2.821 85 T HA -0.258 4.091 4.350 -0.001 0.000 0.267 85 T C 1.965 176.649 174.700 -0.026 0.000 1.046 85 T CA 1.315 63.381 62.100 -0.056 0.000 1.139 85 T CB -0.167 68.672 68.868 -0.047 0.000 0.871 85 T HN 0.213 nan 8.240 nan 0.000 0.454 86 K N -0.092 120.322 120.400 0.023 0.000 2.026 86 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 86 K C 2.329 178.958 176.600 0.049 0.000 1.048 86 K CA 1.543 57.851 56.287 0.035 0.000 0.929 86 K CB -0.561 31.975 32.500 0.060 0.000 0.713 86 K HN 0.693 nan 8.250 nan 0.000 0.439 87 H N 0.834 119.907 119.070 0.006 0.000 2.265 87 H HA -0.161 4.394 4.556 -0.001 0.000 0.295 87 H C 2.186 177.466 175.328 -0.081 0.000 1.084 87 H CA 1.890 57.921 56.048 -0.029 0.000 1.261 87 H CB -0.144 29.653 29.762 0.058 0.000 1.360 87 H HN 0.138 nan 8.280 nan 0.000 0.487 88 L N 0.516 121.555 121.223 -0.306 0.000 2.079 88 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 88 L C 2.942 179.710 176.870 -0.171 0.000 1.081 88 L CA 1.442 56.090 54.840 -0.320 0.000 0.752 88 L CB -0.401 41.527 42.059 -0.218 0.000 0.896 88 L HN 0.466 nan 8.230 nan 0.000 0.433 89 Q N -0.902 118.822 119.800 -0.127 0.000 2.083 89 Q HA -0.146 4.193 4.340 -0.001 0.000 0.198 89 Q C 2.352 178.266 176.000 -0.144 0.000 0.969 89 Q CA 1.269 57.008 55.803 -0.106 0.000 0.838 89 Q CB -0.068 28.626 28.738 -0.073 0.000 0.900 89 Q HN 0.357 nan 8.270 nan 0.000 0.436 90 V N 0.784 120.599 119.914 -0.165 0.000 2.343 90 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 90 V C 1.946 177.772 176.094 -0.447 0.000 1.051 90 V CA 1.751 63.883 62.300 -0.280 0.000 1.036 90 V CB -0.646 31.046 31.823 -0.219 0.000 0.654 90 V HN 0.334 nan 8.190 nan 0.000 0.451 91 F N 1.280 120.943 119.950 -0.477 0.000 2.126 91 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 91 F C 2.589 178.231 175.800 -0.264 0.000 1.096 91 F CA 2.086 59.840 58.000 -0.410 0.000 1.255 91 F CB -0.383 38.292 39.000 -0.541 0.000 0.997 91 F HN -0.066 nan 8.300 nan 0.000 0.479 92 R N 0.396 120.693 120.500 -0.338 0.000 2.083 92 R HA -0.187 4.152 4.340 -0.001 0.000 0.237 92 R C 1.883 178.021 176.300 -0.270 0.000 1.137 92 R CA 2.191 58.100 56.100 -0.318 0.000 0.951 92 R CB -0.714 29.490 30.300 -0.160 0.000 0.851 92 R HN 0.283 nan 8.270 nan 0.000 0.434 93 D N -0.546 119.727 120.400 -0.211 0.000 2.117 93 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 93 D C 1.927 178.217 176.300 -0.017 0.000 0.987 93 D CA 1.213 55.152 54.000 -0.102 0.000 0.829 93 D CB -0.412 40.349 40.800 -0.064 0.000 0.961 93 D HN 0.362 nan 8.370 nan 0.000 0.460 94 H N 0.327 119.303 119.070 -0.155 0.000 2.321 94 H HA -0.024 4.531 4.556 -0.001 0.000 0.300 94 H C 2.277 177.485 175.328 -0.199 0.000 1.087 94 H CA 0.437 56.407 56.048 -0.130 0.000 1.319 94 H CB -0.854 28.864 29.762 -0.073 0.000 1.379 94 H HN 0.134 nan 8.280 nan 0.000 0.501 95 L N 0.153 121.225 121.223 -0.251 0.000 1.989 95 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 95 L C 2.245 179.025 176.870 -0.151 0.000 1.071 95 L CA 1.253 55.921 54.840 -0.286 0.000 0.749 95 L CB -0.392 41.326 42.059 -0.567 0.000 0.890 95 L HN 0.140 nan 8.230 nan 0.000 0.431 96 I N 0.167 120.654 120.570 -0.139 0.000 2.151 96 I HA -0.367 3.803 4.170 -0.001 0.000 0.243 96 I C 2.018 178.101 176.117 -0.057 0.000 1.080 96 I CA 1.801 63.053 61.300 -0.081 0.000 1.339 96 I CB -0.489 37.469 38.000 -0.069 0.000 1.039 96 I HN 0.409 nan 8.210 nan 0.000 0.409 97 N N 0.004 118.678 118.700 -0.042 0.000 2.216 97 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 97 N C 1.808 177.289 175.510 -0.049 0.000 1.017 97 N CA 0.932 53.964 53.050 -0.030 0.000 0.861 97 N CB -0.051 38.434 38.487 -0.004 0.000 0.986 97 N HN 0.318 nan 8.380 nan 0.000 0.428 98 Q N -0.278 119.483 119.800 -0.064 0.000 2.269 98 Q HA 0.172 4.511 4.340 -0.001 0.000 0.201 98 Q C 0.186 176.095 176.000 -0.151 0.000 0.946 98 Q CA 0.665 56.413 55.803 -0.092 0.000 0.877 98 Q CB 0.815 29.506 28.738 -0.078 0.000 0.963 98 Q HN 0.420 nan 8.270 nan 0.000 0.472 99 I N 2.479 122.954 120.570 -0.157 0.000 2.833 99 I HA 0.127 4.296 4.170 -0.001 0.000 0.286 99 I C -1.792 174.250 176.117 -0.124 0.000 1.287 99 I CA -1.407 59.753 61.300 -0.234 0.000 1.046 99 I CB 1.471 39.270 38.000 -0.335 0.000 1.612 99 I HN -0.147 nan 8.210 nan 0.000 0.585 100 P HA -0.122 nan 4.420 nan 0.000 0.220 100 P C 0.407 177.699 177.300 -0.013 0.000 1.148 100 P CA 1.078 64.154 63.100 -0.040 0.000 0.803 100 P CB 0.134 31.817 31.700 -0.029 0.000 0.782 101 D N 0.367 120.764 120.400 -0.005 0.000 2.339 101 D HA 0.029 4.668 4.640 -0.001 0.000 0.256 101 D C 1.106 177.457 176.300 0.084 0.000 1.214 101 D CA -0.008 54.014 54.000 0.037 0.000 0.877 101 D CB 0.678 41.509 40.800 0.051 0.000 1.111 101 D HN -0.056 nan 8.370 nan 0.000 0.478 102 K N 1.311 121.754 120.400 0.070 0.000 2.283 102 K HA -0.082 4.238 4.320 -0.001 0.000 0.202 102 K C 1.396 178.063 176.600 0.111 0.000 1.048 102 K CA 0.817 57.157 56.287 0.089 0.000 0.948 102 K CB 0.064 32.596 32.500 0.053 0.000 0.742 102 K HN 0.369 nan 8.250 nan 0.000 0.458 103 S N 0.557 116.314 115.700 0.095 0.000 2.614 103 S HA 0.032 4.501 4.470 -0.001 0.000 0.230 103 S C 0.261 174.915 174.600 0.089 0.000 0.952 103 S CA -0.766 57.477 58.200 0.071 0.000 0.949 103 S CB -0.624 62.595 63.200 0.032 0.000 0.786 103 S HN 0.222 nan 8.310 nan 0.000 0.478 104 F N 4.748 124.691 119.950 -0.012 0.000 2.514 104 F HA 0.219 4.745 4.527 -0.001 0.000 0.399 104 F C -1.991 173.775 175.800 -0.057 0.000 1.011 104 F CA -1.975 56.002 58.000 -0.039 0.000 1.109 104 F CB 0.703 39.677 39.000 -0.043 0.000 0.980 104 F HN 0.148 nan 8.300 nan 0.000 0.538 105 P HA 0.216 nan 4.420 nan 0.000 0.272 105 P C 0.505 177.400 177.300 -0.675 0.000 1.408 105 P CA 0.206 63.020 63.100 -0.476 0.000 0.996 105 P CB 0.353 31.926 31.700 -0.212 0.000 1.481 106 G N 0.253 108.317 108.800 -1.226 0.000 2.510 106 G HA2 0.355 4.315 3.960 -0.001 0.000 0.280 106 G HA3 0.355 4.315 3.960 -0.001 0.000 0.280 106 G C -0.652 173.813 174.900 -0.724 0.000 1.386 106 G CA -0.368 44.282 45.100 -0.750 0.000 1.047 106 G HN -0.080 nan 8.290 nan 0.000 0.527 107 V N 0.373 120.056 119.914 -0.384 0.000 2.488 107 V HA 0.512 4.631 4.120 -0.001 0.000 0.277 107 V C 0.955 176.888 176.094 -0.268 0.000 1.046 107 V CA 0.102 62.169 62.300 -0.389 0.000 0.986 107 V CB 0.830 32.352 31.823 -0.501 0.000 0.989 107 V HN 0.838 nan 8.190 nan 0.000 0.475 108 G N 4.102 112.610 108.800 -0.486 0.000 2.384 108 G HA2 0.566 4.525 3.960 -0.001 0.000 0.316 108 G HA3 0.566 4.525 3.960 -0.001 0.000 0.316 108 G C -0.949 173.823 174.900 -0.213 0.000 1.160 108 G CA -0.317 44.366 45.100 -0.695 0.000 0.936 108 G HN 0.543 nan 8.290 nan 0.000 0.455 109 V N 4.210 124.114 119.914 -0.016 0.000 2.417 109 V HA 0.399 4.518 4.120 -0.001 0.000 0.291 109 V C -0.032 176.147 176.094 0.142 0.000 1.024 109 V CA -0.619 61.738 62.300 0.096 0.000 0.861 109 V CB 1.507 33.379 31.823 0.081 0.000 0.985 109 V HN 0.637 nan 8.190 nan 0.000 0.436 110 I N 3.983 124.632 120.570 0.131 0.000 2.312 110 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 110 I C -0.314 175.885 176.117 0.136 0.000 1.008 110 I CA -0.192 61.162 61.300 0.091 0.000 1.226 110 I CB 1.326 39.212 38.000 -0.189 0.000 1.371 110 I HN 0.519 nan 8.210 nan 0.000 0.468 111 D N 7.787 128.261 120.400 0.123 0.000 2.467 111 D HA 0.195 4.835 4.640 -0.001 0.000 0.220 111 D C -1.371 175.072 176.300 0.238 0.000 1.103 111 D CA -0.187 53.890 54.000 0.129 0.000 0.886 111 D CB 0.552 41.309 40.800 -0.071 0.000 1.025 111 D HN 0.238 nan 8.370 nan 0.000 0.514 112 F N 2.761 122.760 119.950 0.081 0.000 2.539 112 F HA 0.403 4.930 4.527 0.000 0.000 0.328 112 F C -0.166 175.540 175.800 -0.156 0.000 1.148 112 F CA -0.673 57.232 58.000 -0.158 0.000 0.940 112 F CB 1.613 40.321 39.000 -0.486 0.000 1.194 112 F HN 0.231 nan 8.300 nan 0.000 0.438 113 E N 2.537 122.278 120.200 -0.765 0.000 2.810 113 E HA 0.082 4.431 4.350 -0.001 0.000 0.214 113 E C 0.990 177.189 176.600 -0.668 0.000 0.980 113 E CA 0.068 56.093 56.400 -0.625 0.000 1.159 113 E CB 0.810 30.393 29.700 -0.194 0.000 1.047 113 E HN 0.641 nan 8.360 nan 0.000 0.484 114 S N 1.206 116.326 115.700 -0.966 0.000 2.368 114 S HA -0.048 4.421 4.470 -0.001 0.000 0.224 114 S C 0.568 174.920 174.600 -0.413 0.000 1.029 114 S CA 1.023 58.946 58.200 -0.461 0.000 0.988 114 S CB -0.099 62.964 63.200 -0.230 0.000 0.838 114 S HN 0.439 nan 8.310 nan 0.000 0.462 115 W N -0.128 120.805 121.300 -0.611 0.000 3.074 115 W HA 0.609 5.267 4.660 -0.003 0.000 0.332 115 W C -1.257 175.087 176.519 -0.293 0.000 1.253 115 W CA -1.080 55.960 57.345 -0.508 0.000 1.180 115 W CB 0.611 29.678 29.460 -0.654 0.000 1.445 115 W HN -0.306 nan 8.180 nan 0.000 0.573 116 R N 1.580 122.217 120.500 0.228 0.000 2.598 116 R HA 0.308 4.647 4.340 -0.001 0.000 0.279 116 R C -1.578 175.091 176.300 0.616 0.000 0.984 116 R CA -1.905 54.350 56.100 0.258 0.000 0.999 116 R CB 1.682 31.962 30.300 -0.033 0.000 1.114 116 R HN 0.188 nan 8.270 nan 0.000 0.493 117 P HA 0.026 nan 4.420 nan 0.000 0.231 117 P C 0.408 178.026 177.300 0.529 0.000 1.168 117 P CA 0.784 64.248 63.100 0.606 0.000 0.779 117 P CB 0.469 32.496 31.700 0.546 0.000 0.844 118 I N 0.500 121.296 120.570 0.377 0.000 2.352 118 I HA 0.059 4.229 4.170 -0.001 0.000 0.290 118 I C 1.674 177.882 176.117 0.151 0.000 1.036 118 I CA -0.761 60.698 61.300 0.266 0.000 1.336 118 I CB 0.131 38.234 38.000 0.172 0.000 1.407 118 I HN -0.150 nan 8.210 nan 0.000 0.497 119 F N 7.096 127.028 119.950 -0.031 0.000 2.095 119 F HA -0.224 4.303 4.527 0.001 0.000 0.298 119 F C 2.595 178.223 175.800 -0.288 0.000 1.104 119 F CA 1.846 59.652 58.000 -0.324 0.000 1.232 119 F CB -0.129 38.734 39.000 -0.229 0.000 0.987 119 F HN 0.537 nan 8.300 nan 0.000 0.475 120 R N 0.176 120.650 120.500 -0.044 0.000 2.105 120 R HA -0.209 4.130 4.340 -0.001 0.000 0.239 120 R C 2.140 178.169 176.300 -0.452 0.000 1.135 120 R CA 1.905 57.937 56.100 -0.113 0.000 0.967 120 R CB -0.415 29.932 30.300 0.077 0.000 0.861 120 R HN 0.435 nan 8.270 nan 0.000 0.442 121 Q N -0.021 119.422 119.800 -0.595 0.000 2.500 121 Q HA -0.025 4.314 4.340 -0.001 0.000 0.213 121 Q C -0.034 175.096 176.000 -1.449 0.000 0.974 121 Q CA 0.337 55.372 55.803 -1.280 0.000 0.918 121 Q CB 0.126 28.446 28.738 -0.696 0.000 0.980 121 Q HN 0.299 nan 8.270 nan 0.000 0.505 122 N N 1.152 119.325 118.700 -0.878 0.000 3.303 122 N HA -0.002 4.737 4.740 -0.001 0.000 0.304 122 N C -0.706 174.564 175.510 -0.400 0.000 1.302 122 N CA 0.227 52.933 53.050 -0.574 0.000 1.213 122 N CB 0.109 38.298 38.487 -0.497 0.000 1.481 122 N HN 0.251 nan 8.380 nan 0.000 0.546 123 W N -0.262 120.914 121.300 -0.206 0.000 2.365 123 W HA 0.542 5.201 4.660 -0.002 0.000 0.410 123 W C 1.154 177.598 176.519 -0.126 0.000 1.634 123 W CA -0.804 56.434 57.345 -0.178 0.000 1.761 123 W CB -0.592 28.750 29.460 -0.197 0.000 1.485 123 W HN 0.152 nan 8.180 nan 0.000 0.706 124 A N 1.216 124.165 122.820 0.215 0.000 5.264 124 A HA -0.451 3.869 4.320 -0.001 0.000 0.342 124 A C 1.818 179.442 177.584 0.068 0.000 1.706 124 A CA 3.743 55.840 52.037 0.100 0.000 0.706 124 A CB -2.363 16.695 19.000 0.096 0.000 1.455 124 A HN 1.142 nan 8.150 nan 0.000 0.402 125 S N -0.014 115.725 115.700 0.065 0.000 2.474 125 S HA 0.156 4.626 4.470 -0.001 0.000 0.235 125 S C 1.387 176.026 174.600 0.065 0.000 0.997 125 S CA 1.680 59.910 58.200 0.051 0.000 0.949 125 S CB -0.524 62.708 63.200 0.053 0.000 0.766 125 S HN 0.800 nan 8.310 nan 0.000 0.517 126 L N 0.430 121.699 121.223 0.076 0.000 2.611 126 L HA 0.265 4.605 4.340 -0.001 0.000 0.229 126 L C 2.532 179.462 176.870 0.101 0.000 1.137 126 L CA 0.014 54.944 54.840 0.151 0.000 0.901 126 L CB -0.376 41.724 42.059 0.069 0.000 1.098 126 L HN 0.333 nan 8.230 nan 0.000 0.456 127 Q N 0.816 120.623 119.800 0.011 0.000 2.135 127 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 127 Q C -0.545 175.412 176.000 -0.073 0.000 0.981 127 Q CA 1.718 57.492 55.803 -0.049 0.000 0.856 127 Q CB -0.521 28.201 28.738 -0.027 0.000 0.902 127 Q HN 0.339 nan 8.270 nan 0.000 0.425 128 P HA -0.202 nan 4.420 nan 0.000 0.218 128 P C 0.201 177.384 177.300 -0.194 0.000 1.146 128 P CA 1.348 64.352 63.100 -0.160 0.000 0.820 128 P CB -0.135 31.424 31.700 -0.236 0.000 0.778 129 Y N -0.172 120.090 120.300 -0.063 0.000 2.293 129 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 129 Y C 2.332 178.142 175.900 -0.151 0.000 1.137 129 Y CA 1.247 59.317 58.100 -0.050 0.000 1.202 129 Y CB -0.631 37.828 38.460 -0.001 0.000 0.990 129 Y HN -0.078 nan 8.280 nan 0.000 0.537 130 K N 0.105 120.392 120.400 -0.189 0.000 2.025 130 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 130 K C 2.080 178.703 176.600 0.037 0.000 1.049 130 K CA 1.100 57.225 56.287 -0.270 0.000 0.933 130 K CB -0.036 32.170 32.500 -0.489 0.000 0.714 130 K HN 0.005 nan 8.250 nan 0.000 0.438 131 K N 0.944 121.336 120.400 -0.013 0.000 2.020 131 K HA -0.188 4.132 4.320 -0.001 0.000 0.212 131 K C 2.163 178.781 176.600 0.029 0.000 1.050 131 K CA 1.235 57.528 56.287 0.010 0.000 0.929 131 K CB -0.624 31.861 32.500 -0.025 0.000 0.714 131 K HN 0.110 nan 8.250 nan 0.000 0.443 132 L N 1.429 122.660 121.223 0.013 0.000 2.141 132 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 132 L C 2.005 178.917 176.870 0.069 0.000 1.094 132 L CA 1.507 56.360 54.840 0.020 0.000 0.763 132 L CB -0.385 41.668 42.059 -0.011 0.000 0.908 132 L HN 0.013 nan 8.230 nan 0.000 0.437 133 S N -1.061 114.724 115.700 0.142 0.000 2.356 133 S HA -0.148 4.321 4.470 -0.001 0.000 0.223 133 S C 1.947 176.623 174.600 0.127 0.000 1.032 133 S CA 1.445 59.759 58.200 0.189 0.000 1.005 133 S CB -0.470 62.949 63.200 0.364 0.000 0.867 133 S HN 0.342 nan 8.310 nan 0.000 0.449 134 V N 1.921 121.919 119.914 0.139 0.000 2.358 134 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 134 V C 2.556 178.684 176.094 0.056 0.000 1.047 134 V CA 1.680 64.041 62.300 0.101 0.000 1.035 134 V CB -0.554 31.341 31.823 0.120 0.000 0.658 134 V HN 0.509 nan 8.190 nan 0.000 0.452 135 E N 0.097 120.319 120.200 0.037 0.000 2.085 135 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 135 E C 2.217 178.805 176.600 -0.020 0.000 0.994 135 E CA 1.856 58.258 56.400 0.003 0.000 0.801 135 E CB -0.031 29.666 29.700 -0.005 0.000 0.743 135 E HN 0.455 nan 8.360 nan 0.000 0.453 136 V N 0.612 120.517 119.914 -0.015 0.000 2.343 136 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 136 V C 2.492 178.541 176.094 -0.074 0.000 1.051 136 V CA 1.430 63.703 62.300 -0.045 0.000 1.036 136 V CB -0.323 31.481 31.823 -0.031 0.000 0.654 136 V HN 0.173 nan 8.190 nan 0.000 0.451 137 V N 0.031 119.927 119.914 -0.031 0.000 2.358 137 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 137 V C 2.577 178.622 176.094 -0.082 0.000 1.047 137 V CA 1.901 64.183 62.300 -0.031 0.000 1.035 137 V CB -0.835 31.037 31.823 0.082 0.000 0.658 137 V HN 0.488 nan 8.190 nan 0.000 0.452 138 R N 0.062 120.536 120.500 -0.043 0.000 2.103 138 R HA -0.203 4.136 4.340 -0.001 0.000 0.242 138 R C 2.517 178.730 176.300 -0.146 0.000 1.142 138 R CA 1.762 57.823 56.100 -0.066 0.000 0.960 138 R CB -0.460 29.818 30.300 -0.037 0.000 0.858 138 R HN 0.436 nan 8.270 nan 0.000 0.439 139 R N 0.797 121.209 120.500 -0.147 0.000 2.091 139 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 139 R C 2.159 178.303 176.300 -0.260 0.000 1.136 139 R CA 1.628 57.625 56.100 -0.172 0.000 0.959 139 R CB -0.077 30.142 30.300 -0.134 0.000 0.856 139 R HN 0.357 nan 8.270 nan 0.000 0.437 140 E N -1.026 118.957 120.200 -0.362 0.000 2.152 140 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 140 E C -0.052 176.038 176.600 -0.850 0.000 0.983 140 E CA 0.712 56.748 56.400 -0.607 0.000 0.818 140 E CB 0.270 29.495 29.700 -0.791 0.000 0.758 140 E HN 0.393 nan 8.360 nan 0.000 0.467 141 H N -0.831 117.970 119.070 -0.449 0.000 2.569 141 H HA 0.165 4.720 4.556 -0.001 0.000 0.247 141 H C -2.060 173.026 175.328 -0.403 0.000 1.346 141 H CA -1.909 53.776 56.048 -0.605 0.000 1.502 141 H CB 1.025 29.915 29.762 -1.453 0.000 1.512 141 H HN 0.070 nan 8.280 nan 0.000 0.502 142 P HA -0.104 nan 4.420 nan 0.000 0.219 142 P C 0.929 177.957 177.300 -0.454 0.000 1.146 142 P CA 1.174 63.981 63.100 -0.488 0.000 0.808 142 P CB 0.011 31.241 31.700 -0.783 0.000 0.779 143 F N -4.053 115.954 119.950 0.094 0.000 2.754 143 F HA 0.151 4.678 4.527 -0.000 0.000 0.297 143 F C 1.021 176.989 175.800 0.281 0.000 1.122 143 F CA -0.713 57.382 58.000 0.158 0.000 1.400 143 F CB -0.738 38.349 39.000 0.143 0.000 1.117 143 F HN -0.193 nan 8.300 nan 0.000 0.587 144 W N 4.018 125.409 121.300 0.152 0.000 2.193 144 W HA 0.049 4.708 4.660 -0.002 0.000 0.338 144 W C 0.823 177.374 176.519 0.054 0.000 1.310 144 W CA -1.198 56.194 57.345 0.078 0.000 1.243 144 W CB -0.005 29.477 29.460 0.037 0.000 1.165 144 W HN 0.146 nan 8.180 nan 0.000 0.566 145 D N 1.445 121.970 120.400 0.208 0.000 2.377 145 D HA -0.042 4.597 4.640 -0.001 0.000 0.245 145 D C 0.528 176.896 176.300 0.114 0.000 1.196 145 D CA -0.265 53.807 54.000 0.120 0.000 0.962 145 D CB 0.991 41.821 40.800 0.050 0.000 1.127 145 D HN 0.256 nan 8.370 nan 0.000 0.471 146 D N -0.086 120.361 120.400 0.079 0.000 2.103 146 D HA -0.241 4.398 4.640 -0.001 0.000 0.190 146 D C 1.782 178.117 176.300 0.058 0.000 0.997 146 D CA 1.375 55.417 54.000 0.069 0.000 0.833 146 D CB -0.364 40.466 40.800 0.050 0.000 0.961 146 D HN 0.570 nan 8.370 nan 0.000 0.447 147 Q N 0.464 120.282 119.800 0.030 0.000 2.077 147 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 147 Q C 2.326 178.322 176.000 -0.007 0.000 0.989 147 Q CA 1.435 57.242 55.803 0.008 0.000 0.853 147 Q CB 0.030 28.761 28.738 -0.012 0.000 0.907 147 Q HN 0.161 nan 8.270 nan 0.000 0.418 148 R N -0.538 119.946 120.500 -0.027 0.000 2.073 148 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 148 R C 2.262 178.601 176.300 0.065 0.000 1.134 148 R CA 1.549 57.595 56.100 -0.089 0.000 0.952 148 R CB -0.211 29.940 30.300 -0.247 0.000 0.850 148 R HN 0.173 nan 8.270 nan 0.000 0.433 149 V N 1.425 121.462 119.914 0.206 0.000 2.287 149 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 149 V C 2.372 178.549 176.094 0.138 0.000 1.053 149 V CA 1.880 64.345 62.300 0.275 0.000 1.027 149 V CB -0.466 31.487 31.823 0.216 0.000 0.646 149 V HN 0.405 nan 8.190 nan 0.000 0.447 150 E N -0.334 119.912 120.200 0.076 0.000 2.085 150 E HA -0.301 4.048 4.350 -0.001 0.000 0.194 150 E C 2.261 178.821 176.600 -0.067 0.000 0.994 150 E CA 1.888 58.301 56.400 0.021 0.000 0.801 150 E CB -0.121 29.604 29.700 0.040 0.000 0.743 150 E HN 0.728 nan 8.360 nan 0.000 0.453 151 Q N 0.573 120.348 119.800 -0.043 0.000 2.050 151 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 151 Q C 2.040 177.995 176.000 -0.075 0.000 0.980 151 Q CA 1.889 57.647 55.803 -0.075 0.000 0.840 151 Q CB -0.018 28.683 28.738 -0.062 0.000 0.898 151 Q HN 0.018 nan 8.270 nan 0.000 0.424 152 E N 0.161 120.365 120.200 0.006 0.000 2.106 152 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 152 E C 1.671 178.283 176.600 0.019 0.000 0.984 152 E CA 1.452 57.895 56.400 0.072 0.000 0.806 152 E CB -0.386 29.477 29.700 0.273 0.000 0.750 152 E HN 0.451 nan 8.360 nan 0.000 0.458 153 A N 1.251 124.054 122.820 -0.029 0.000 1.883 153 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 153 A C 2.224 179.630 177.584 -0.296 0.000 1.186 153 A CA 2.160 54.145 52.037 -0.086 0.000 0.624 153 A CB -0.743 18.218 19.000 -0.066 0.000 0.822 153 A HN 0.321 nan 8.150 nan 0.000 0.444 154 K N -0.433 119.583 120.400 -0.641 0.000 2.103 154 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 154 K C 2.294 178.732 176.600 -0.270 0.000 1.048 154 K CA 1.630 57.382 56.287 -0.892 0.000 0.930 154 K CB -0.205 31.820 32.500 -0.791 0.000 0.716 154 K HN 0.449 nan 8.250 nan 0.000 0.444 155 R N 0.493 120.917 120.500 -0.128 0.000 2.090 155 R HA -0.051 4.288 4.340 -0.001 0.000 0.228 155 R C 2.121 178.449 176.300 0.047 0.000 1.110 155 R CA 1.063 57.149 56.100 -0.023 0.000 0.973 155 R CB 0.026 30.319 30.300 -0.011 0.000 0.869 155 R HN 0.206 nan 8.270 nan 0.000 0.440 156 R N -0.540 120.011 120.500 0.085 0.000 2.066 156 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 156 R C 2.224 178.664 176.300 0.232 0.000 1.131 156 R CA 1.618 57.835 56.100 0.196 0.000 0.955 156 R CB -0.569 29.813 30.300 0.138 0.000 0.851 156 R HN 0.206 nan 8.270 nan 0.000 0.432 157 F N 2.364 122.326 119.950 0.020 0.000 2.126 157 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 157 F C 1.984 177.789 175.800 0.008 0.000 1.096 157 F CA 1.631 59.639 58.000 0.014 0.000 1.255 157 F CB 0.102 39.179 39.000 0.128 0.000 0.997 157 F HN -0.005 nan 8.300 nan 0.000 0.479 158 E N -0.041 120.337 120.200 0.297 0.000 2.208 158 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 158 E C 2.067 178.659 176.600 -0.013 0.000 0.988 158 E CA 0.883 57.402 56.400 0.199 0.000 0.828 158 E CB -0.144 29.680 29.700 0.207 0.000 0.763 158 E HN 0.440 nan 8.360 nan 0.000 0.478 159 K N 0.490 120.852 120.400 -0.064 0.000 2.007 159 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 159 K C 1.656 178.034 176.600 -0.370 0.000 1.047 159 K CA 1.197 57.331 56.287 -0.255 0.000 0.937 159 K CB -0.058 32.259 32.500 -0.306 0.000 0.718 159 K HN 0.083 nan 8.250 nan 0.000 0.438 160 Y N 0.314 120.532 120.300 -0.138 0.000 2.395 160 Y HA 0.073 4.623 4.550 -0.001 0.000 0.293 160 Y C 2.402 178.245 175.900 -0.094 0.000 1.123 160 Y CA 0.981 59.027 58.100 -0.089 0.000 1.227 160 Y CB -0.503 37.927 38.460 -0.050 0.000 1.012 160 Y HN 0.256 nan 8.280 nan 0.000 0.552 161 G N -0.144 108.524 108.800 -0.220 0.000 2.459 161 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.217 161 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.217 161 G C 1.539 176.504 174.900 0.108 0.000 1.183 161 G CA 1.141 46.075 45.100 -0.276 0.000 0.776 161 G HN 0.407 nan 8.290 nan 0.000 0.552 162 Q N -0.507 119.217 119.800 -0.125 0.000 2.014 162 Q HA -0.171 4.168 4.340 -0.001 0.000 0.207 162 Q C 2.493 178.260 176.000 -0.389 0.000 0.993 162 Q CA 1.796 57.281 55.803 -0.530 0.000 0.850 162 Q CB -0.350 27.823 28.738 -0.942 0.000 0.916 162 Q HN 0.356 nan 8.270 nan 0.000 0.417 163 L N 0.106 121.152 121.223 -0.294 0.000 2.013 163 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 163 L C 2.068 178.861 176.870 -0.127 0.000 1.073 163 L CA 1.876 56.570 54.840 -0.244 0.000 0.753 163 L CB -0.769 41.126 42.059 -0.274 0.000 0.890 163 L HN 0.328 nan 8.230 nan 0.000 0.432 164 F N -1.128 118.820 119.950 -0.003 0.000 2.134 164 F HA -0.243 4.284 4.527 0.000 0.000 0.299 164 F C 2.404 178.261 175.800 0.096 0.000 1.097 164 F CA 1.857 59.891 58.000 0.056 0.000 1.264 164 F CB -0.291 38.819 39.000 0.183 0.000 1.001 164 F HN 0.076 nan 8.300 nan 0.000 0.479 165 M N -0.878 118.895 119.600 0.289 0.000 2.156 165 M HA -0.180 4.299 4.480 -0.001 0.000 0.264 165 M C 2.208 178.641 176.300 0.222 0.000 1.067 165 M CA 1.541 56.962 55.300 0.202 0.000 1.131 165 M CB -0.424 32.204 32.600 0.045 0.000 1.368 165 M HN 0.090 nan 8.290 nan 0.000 0.416 166 E N 0.209 120.491 120.200 0.137 0.000 2.072 166 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 166 E C 1.872 178.473 176.600 0.002 0.000 0.985 166 E CA 0.918 57.386 56.400 0.113 0.000 0.801 166 E CB 0.244 29.941 29.700 -0.005 0.000 0.750 166 E HN 0.348 nan 8.360 nan 0.000 0.452 167 E N -0.168 119.983 120.200 -0.081 0.000 2.150 167 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 167 E C 2.087 178.569 176.600 -0.196 0.000 0.985 167 E CA 1.171 57.484 56.400 -0.145 0.000 0.814 167 E CB -0.190 29.384 29.700 -0.209 0.000 0.752 167 E HN 0.265 nan 8.360 nan 0.000 0.466 168 T N 1.817 116.245 114.554 -0.210 0.000 2.857 168 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 168 T C 1.894 176.326 174.700 -0.446 0.000 1.048 168 T CA 0.618 62.417 62.100 -0.500 0.000 1.139 168 T CB -0.160 68.431 68.868 -0.461 0.000 0.874 168 T HN 0.033 nan 8.240 nan 0.000 0.455 169 L N 1.393 122.506 121.223 -0.183 0.000 2.093 169 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 169 L C 2.090 178.837 176.870 -0.204 0.000 1.085 169 L CA 1.721 56.444 54.840 -0.195 0.000 0.755 169 L CB -0.474 41.603 42.059 0.029 0.000 0.904 169 L HN 0.055 nan 8.230 nan 0.000 0.435 170 K N -0.397 119.929 120.400 -0.124 0.000 2.148 170 K HA -0.022 4.297 4.320 -0.001 0.000 0.204 170 K C 2.038 178.569 176.600 -0.116 0.000 1.050 170 K CA 1.149 57.378 56.287 -0.096 0.000 0.942 170 K CB -0.330 32.132 32.500 -0.063 0.000 0.724 170 K HN 0.445 nan 8.250 nan 0.000 0.446 171 A N 1.842 124.580 122.820 -0.136 0.000 1.898 171 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 171 A C 2.435 179.991 177.584 -0.046 0.000 1.181 171 A CA 1.615 53.615 52.037 -0.061 0.000 0.620 171 A CB -0.552 18.442 19.000 -0.010 0.000 0.819 171 A HN 0.301 nan 8.150 nan 0.000 0.442 172 A N -0.125 122.596 122.820 -0.166 0.000 1.902 172 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 172 A C 2.113 179.415 177.584 -0.471 0.000 1.181 172 A CA 1.815 53.557 52.037 -0.493 0.000 0.623 172 A CB -0.406 17.833 19.000 -1.269 0.000 0.818 172 A HN 0.530 nan 8.150 nan 0.000 0.443 173 K N -0.703 119.479 120.400 -0.363 0.000 2.057 173 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 173 K C 2.337 178.964 176.600 0.044 0.000 1.050 173 K CA 1.436 57.692 56.287 -0.052 0.000 0.935 173 K CB -0.160 32.336 32.500 -0.008 0.000 0.715 173 K HN 0.391 nan 8.250 nan 0.000 0.439 174 R N 0.305 120.803 120.500 -0.003 0.000 2.075 174 R HA -0.012 4.327 4.340 -0.001 0.000 0.232 174 R C 2.292 178.614 176.300 0.036 0.000 1.126 174 R CA 1.567 57.676 56.100 0.015 0.000 0.963 174 R CB -0.117 30.178 30.300 -0.009 0.000 0.858 174 R HN 0.185 nan 8.270 nan 0.000 0.435 175 M N -0.245 119.374 119.600 0.032 0.000 2.349 175 M HA 0.010 4.489 4.480 -0.001 0.000 0.266 175 M C 0.296 176.674 176.300 0.128 0.000 1.076 175 M CA 1.102 56.433 55.300 0.051 0.000 1.126 175 M CB 0.441 33.047 32.600 0.009 0.000 1.392 175 M HN -0.163 nan 8.290 nan 0.000 0.440 176 R N 0.989 121.630 120.500 0.235 0.000 2.585 176 R HA 0.267 4.606 4.340 -0.001 0.000 0.278 176 R C -2.216 174.293 176.300 0.349 0.000 1.663 176 R CA -1.332 54.981 56.100 0.354 0.000 1.592 176 R CB 0.141 30.801 30.300 0.599 0.000 1.200 176 R HN 0.048 nan 8.270 nan 0.000 0.611 177 P HA -0.005 nan 4.420 nan 0.000 0.233 177 P C 0.744 178.103 177.300 0.099 0.000 1.167 177 P CA 0.618 63.806 63.100 0.147 0.000 0.770 177 P CB 0.543 32.296 31.700 0.089 0.000 0.837 178 A N -0.596 122.257 122.820 0.055 0.000 2.267 178 A HA 0.520 4.839 4.320 -0.001 0.000 0.213 178 A C 1.320 178.815 177.584 -0.149 0.000 1.192 178 A CA 0.084 52.101 52.037 -0.034 0.000 0.851 178 A CB -0.408 18.561 19.000 -0.052 0.000 0.881 178 A HN 0.253 nan 8.150 nan 0.000 0.494 179 A N 0.236 122.955 122.820 -0.168 0.000 2.322 179 A HA 0.508 4.827 4.320 -0.001 0.000 0.269 179 A C -0.178 177.174 177.584 -0.387 0.000 1.094 179 A CA -0.471 51.257 52.037 -0.515 0.000 0.807 179 A CB -0.090 18.491 19.000 -0.700 0.000 1.047 179 A HN 0.502 nan 8.150 nan 0.000 0.487 180 N N 0.715 119.130 118.700 -0.475 0.000 2.500 180 N HA 0.284 5.023 4.740 -0.001 0.000 0.236 180 N C -1.435 173.912 175.510 -0.272 0.000 1.022 180 N CA -0.015 52.882 53.050 -0.256 0.000 0.935 180 N CB 0.555 38.918 38.487 -0.205 0.000 1.147 180 N HN 0.702 nan 8.380 nan 0.000 0.512 181 W N 1.726 123.020 121.300 -0.011 0.000 2.376 181 W HA 0.605 5.264 4.660 -0.002 0.000 0.322 181 W C 0.745 177.262 176.519 -0.003 0.000 1.160 181 W CA -0.302 57.044 57.345 0.001 0.000 1.218 181 W CB 1.678 31.143 29.460 0.008 0.000 1.205 181 W HN 0.325 nan 8.180 nan 0.000 0.559 182 G N 1.421 110.390 108.800 0.282 0.000 2.673 182 G HA2 0.432 4.391 3.960 -0.001 0.000 0.292 182 G HA3 0.432 4.391 3.960 -0.001 0.000 0.292 182 G C -2.453 172.526 174.900 0.131 0.000 1.450 182 G CA -0.961 44.252 45.100 0.189 0.000 0.837 182 G HN 0.284 nan 8.290 nan 0.000 0.505 183 Y N 0.529 120.916 120.300 0.145 0.000 2.327 183 Y HA 0.360 4.909 4.550 -0.001 0.000 0.336 183 Y C 0.522 176.529 175.900 0.179 0.000 1.035 183 Y CA -0.242 57.950 58.100 0.154 0.000 1.165 183 Y CB 1.239 39.716 38.460 0.029 0.000 1.181 183 Y HN 0.612 nan 8.280 nan 0.000 0.494 184 Y N 3.429 123.815 120.300 0.143 0.000 2.810 184 Y HA 0.191 4.740 4.550 -0.002 0.000 0.332 184 Y C 0.927 176.757 175.900 -0.118 0.000 1.243 184 Y CA 0.447 58.483 58.100 -0.108 0.000 1.537 184 Y CB 0.216 38.489 38.460 -0.312 0.000 1.265 184 Y HN 0.866 nan 8.280 nan 0.000 0.572 185 A N 3.039 125.196 122.820 -1.105 0.000 3.384 185 A HA -0.301 4.018 4.320 -0.001 0.000 0.260 185 A C -0.487 176.375 177.584 -1.204 0.000 1.168 185 A CA 0.920 52.152 52.037 -1.342 0.000 1.253 185 A CB -2.810 15.246 19.000 -1.574 0.000 1.122 185 A HN 0.760 nan 8.150 nan 0.000 0.934 186 Y N 0.770 120.761 120.300 -0.515 0.000 2.323 186 Y HA 0.549 5.098 4.550 -0.001 0.000 0.331 186 Y C -1.968 173.879 175.900 -0.087 0.000 1.092 186 Y CA -1.688 56.269 58.100 -0.237 0.000 1.150 186 Y CB 1.093 39.565 38.460 0.019 0.000 1.200 186 Y HN 0.206 nan 8.280 nan 0.000 0.472 187 P HA 0.173 nan 4.420 nan 0.000 0.286 187 P C -1.216 175.909 177.300 -0.293 0.000 1.261 187 P CA -0.497 62.612 63.100 0.015 0.000 0.821 187 P CB 0.967 32.559 31.700 -0.180 0.000 1.013 188 Y N 0.494 120.613 120.300 -0.302 0.000 2.330 188 Y HA 0.151 4.701 4.550 -0.001 0.000 0.341 188 Y C 1.859 177.472 175.900 -0.478 0.000 1.278 188 Y CA 0.174 57.944 58.100 -0.550 0.000 1.453 188 Y CB 0.557 38.544 38.460 -0.789 0.000 1.342 188 Y HN 0.530 nan 8.280 nan 0.000 0.590 189 c N -0.971 117.374 118.600 -0.425 0.000 3.558 189 c HA 0.140 4.709 4.570 -0.001 0.000 0.564 189 c C 0.050 174.101 174.090 -0.064 0.000 1.255 189 c CA -0.241 55.971 56.329 -0.194 0.000 2.589 189 c CB -0.692 41.744 42.510 -0.123 0.000 3.649 189 c HN 0.980 nan 8.230 nan 0.000 0.478 190 Y N 2.671 123.048 120.300 0.128 0.000 4.272 190 Y HA -0.194 4.356 4.550 -0.000 0.000 0.232 190 Y C 0.213 176.146 175.900 0.055 0.000 1.149 190 Y CA 0.559 58.730 58.100 0.118 0.000 1.961 190 Y CB -2.579 35.990 38.460 0.181 0.000 1.611 190 Y HN 0.723 nan 8.280 nan 0.000 0.682 191 N N 1.284 120.057 118.700 0.122 0.000 2.508 191 N HA 0.315 5.054 4.740 -0.001 0.000 0.264 191 N C 0.526 176.077 175.510 0.068 0.000 1.216 191 N CA 0.101 53.196 53.050 0.075 0.000 0.943 191 N CB 0.934 39.446 38.487 0.042 0.000 1.113 191 N HN 0.460 nan 8.380 nan 0.000 0.447 192 L N -2.182 119.068 121.223 0.046 0.000 3.737 192 L HA -0.239 4.100 4.340 -0.001 0.000 0.418 192 L C -0.492 176.406 176.870 0.046 0.000 1.216 192 L CA 0.608 55.470 54.840 0.036 0.000 0.915 192 L CB -2.421 39.660 42.059 0.036 0.000 1.834 192 L HN 0.702 nan 8.230 nan 0.000 0.943 193 T N -2.120 112.461 114.554 0.045 0.000 2.916 193 T HA 0.416 4.765 4.350 -0.001 0.000 0.292 193 T C -1.545 173.133 174.700 -0.036 0.000 1.055 193 T CA -1.072 61.051 62.100 0.039 0.000 1.009 193 T CB 2.433 71.373 68.868 0.119 0.000 1.118 193 T HN -0.215 nan 8.240 nan 0.000 0.497 194 P HA -0.163 nan 4.420 nan 0.000 0.218 194 P C 1.243 178.417 177.300 -0.209 0.000 1.154 194 P CA 1.256 64.279 63.100 -0.128 0.000 0.872 194 P CB 0.159 31.777 31.700 -0.137 0.000 0.790 195 N N -1.164 117.332 118.700 -0.340 0.000 2.309 195 N HA -0.118 4.621 4.740 -0.001 0.000 0.182 195 N C 0.827 176.209 175.510 -0.213 0.000 1.018 195 N CA 0.912 53.702 53.050 -0.432 0.000 0.876 195 N CB -0.206 37.729 38.487 -0.920 0.000 0.972 195 N HN 0.280 nan 8.380 nan 0.000 0.434 196 Q N -0.537 119.205 119.800 -0.097 0.000 2.786 196 Q HA 0.315 4.654 4.340 -0.001 0.000 0.240 196 Q C -2.438 173.557 176.000 -0.008 0.000 0.928 196 Q CA -1.439 54.347 55.803 -0.027 0.000 0.721 196 Q CB 1.984 30.743 28.738 0.036 0.000 1.318 196 Q HN -0.130 nan 8.270 nan 0.000 0.474 197 P HA -0.147 nan 4.420 nan 0.000 0.216 197 P C -0.011 177.288 177.300 -0.002 0.000 1.150 197 P CA 1.198 64.288 63.100 -0.015 0.000 0.837 197 P CB 0.193 31.878 31.700 -0.024 0.000 0.786 198 S N -0.625 115.076 115.700 0.001 0.000 2.640 198 S HA 0.413 4.883 4.470 -0.001 0.000 0.262 198 S C 1.400 176.008 174.600 0.014 0.000 1.232 198 S CA -0.049 58.154 58.200 0.005 0.000 0.988 198 S CB -0.009 63.194 63.200 0.005 0.000 1.034 198 S HN 0.088 nan 8.310 nan 0.000 0.569 199 A N -0.719 122.109 122.820 0.013 0.000 2.251 199 A HA 0.216 4.535 4.320 -0.001 0.000 0.209 199 A C 0.737 178.332 177.584 0.018 0.000 1.187 199 A CA -0.027 52.019 52.037 0.016 0.000 0.823 199 A CB -0.538 18.469 19.000 0.011 0.000 0.846 199 A HN 0.771 nan 8.150 nan 0.000 0.486 200 Q N -0.687 119.125 119.800 0.020 0.000 2.230 200 Q HA 0.394 4.733 4.340 -0.001 0.000 0.248 200 Q C -0.367 175.653 176.000 0.034 0.000 0.915 200 Q CA -0.757 55.059 55.803 0.022 0.000 0.900 200 Q CB 1.223 29.973 28.738 0.020 0.000 1.229 200 Q HN 0.441 nan 8.270 nan 0.000 0.439 201 c N 1.743 120.364 118.600 0.034 0.000 2.703 201 c HA -0.015 4.554 4.570 -0.001 0.000 0.411 201 c C 0.897 175.036 174.090 0.083 0.000 1.290 201 c CA -0.306 56.057 56.329 0.057 0.000 2.054 201 c CB -0.395 42.136 42.510 0.035 0.000 2.732 201 c HN 0.723 nan 8.230 nan 0.000 0.650 202 E N 0.824 121.107 120.200 0.138 0.000 2.415 202 E HA 0.165 4.514 4.350 -0.001 0.000 0.263 202 E C 0.897 177.568 176.600 0.119 0.000 0.995 202 E CA 0.286 56.766 56.400 0.132 0.000 0.915 202 E CB 0.741 30.560 29.700 0.199 0.000 0.951 202 E HN 0.785 nan 8.360 nan 0.000 0.449 203 A N 3.962 126.832 122.820 0.084 0.000 1.908 203 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 203 A C 2.086 179.726 177.584 0.093 0.000 1.181 203 A CA 2.116 54.197 52.037 0.074 0.000 0.627 203 A CB -0.501 18.530 19.000 0.053 0.000 0.818 203 A HN 0.746 nan 8.150 nan 0.000 0.445 204 T N -0.499 114.120 114.554 0.110 0.000 2.867 204 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 204 T C 1.959 176.755 174.700 0.158 0.000 1.057 204 T CA 1.784 63.958 62.100 0.125 0.000 1.136 204 T CB -0.458 68.487 68.868 0.127 0.000 0.874 204 T HN 0.545 nan 8.240 nan 0.000 0.466 205 T N 2.311 116.989 114.554 0.206 0.000 2.746 205 T HA -0.015 4.334 4.350 -0.001 0.000 0.267 205 T C 2.036 176.837 174.700 0.168 0.000 1.039 205 T CA 1.121 63.367 62.100 0.243 0.000 1.142 205 T CB -0.353 68.736 68.868 0.368 0.000 0.866 205 T HN 0.364 nan 8.240 nan 0.000 0.444 206 M N 0.841 120.515 119.600 0.122 0.000 2.117 206 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 206 M C 2.509 178.860 176.300 0.086 0.000 1.065 206 M CA 1.702 57.049 55.300 0.079 0.000 1.114 206 M CB -0.528 32.103 32.600 0.052 0.000 1.361 206 M HN 0.250 nan 8.290 nan 0.000 0.408 207 Q N 0.270 120.126 119.800 0.094 0.000 2.084 207 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 207 Q C 1.849 177.917 176.000 0.115 0.000 0.978 207 Q CA 1.429 57.287 55.803 0.092 0.000 0.844 207 Q CB -0.215 28.575 28.738 0.086 0.000 0.898 207 Q HN 0.578 nan 8.270 nan 0.000 0.426 208 E N 0.387 120.670 120.200 0.138 0.000 2.150 208 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 208 E C 1.665 178.374 176.600 0.181 0.000 0.985 208 E CA 0.569 57.067 56.400 0.163 0.000 0.814 208 E CB 0.086 29.893 29.700 0.179 0.000 0.752 208 E HN 0.302 nan 8.360 nan 0.000 0.466 209 N N 1.055 119.864 118.700 0.181 0.000 2.244 209 N HA -0.124 4.615 4.740 -0.001 0.000 0.183 209 N C 1.131 176.762 175.510 0.202 0.000 1.016 209 N CA 0.942 54.131 53.050 0.231 0.000 0.866 209 N CB -0.120 38.439 38.487 0.120 0.000 0.980 209 N HN 0.152 nan 8.380 nan 0.000 0.430 210 D N 0.464 120.940 120.400 0.126 0.000 2.178 210 D HA -0.121 4.518 4.640 -0.001 0.000 0.202 210 D C 1.681 178.053 176.300 0.120 0.000 0.974 210 D CA 0.832 54.895 54.000 0.104 0.000 0.841 210 D CB 0.009 40.856 40.800 0.078 0.000 0.953 210 D HN 0.347 nan 8.370 nan 0.000 0.478 211 K N -0.079 120.402 120.400 0.134 0.000 2.432 211 K HA 0.081 4.400 4.320 -0.001 0.000 0.196 211 K C 1.167 177.865 176.600 0.164 0.000 1.038 211 K CA 0.221 56.601 56.287 0.155 0.000 0.986 211 K CB 0.128 32.726 32.500 0.163 0.000 0.782 211 K HN 0.026 nan 8.250 nan 0.000 0.485 212 M N 0.865 120.490 119.600 0.043 0.000 2.853 212 M HA 0.085 4.565 4.480 -0.001 0.000 0.274 212 M C 0.639 176.615 176.300 -0.541 0.000 1.289 212 M CA -0.144 54.910 55.300 -0.410 0.000 1.031 212 M CB 0.856 33.204 32.600 -0.421 0.000 1.352 212 M HN 0.011 nan 8.290 nan 0.000 0.485 213 S N 0.912 116.533 115.700 -0.131 0.000 2.442 213 S HA -0.108 4.361 4.470 -0.001 0.000 0.236 213 S C 1.603 176.155 174.600 -0.078 0.000 1.007 213 S CA 1.097 59.289 58.200 -0.013 0.000 0.965 213 S CB -0.122 63.133 63.200 0.092 0.000 0.773 213 S HN 0.799 nan 8.310 nan 0.000 0.504 214 W N 0.882 122.170 121.300 -0.020 0.000 2.374 214 W HA -0.022 4.637 4.660 -0.002 0.000 0.288 214 W C 1.618 178.075 176.519 -0.104 0.000 1.218 214 W CA 0.289 57.604 57.345 -0.049 0.000 1.245 214 W CB -1.078 28.348 29.460 -0.056 0.000 1.126 214 W HN 0.281 nan 8.180 nan 0.000 0.545 215 L N 0.788 121.419 121.223 -0.987 0.000 2.034 215 L HA 0.052 4.391 4.340 -0.001 0.000 0.203 215 L C 2.636 179.175 176.870 -0.552 0.000 1.074 215 L CA 1.880 56.154 54.840 -0.942 0.000 0.748 215 L CB -1.308 39.712 42.059 -1.731 0.000 0.905 215 L HN -0.163 nan 8.230 nan 0.000 0.439 216 F N -0.216 119.580 119.950 -0.257 0.000 2.216 216 F HA -0.135 4.391 4.527 -0.002 0.000 0.300 216 F C 2.490 178.264 175.800 -0.043 0.000 1.085 216 F CA 0.796 58.727 58.000 -0.114 0.000 1.326 216 F CB -0.391 38.545 39.000 -0.107 0.000 1.027 216 F HN 0.132 nan 8.300 nan 0.000 0.497 217 E N 0.364 120.623 120.200 0.098 0.000 2.110 217 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 217 E C 2.255 178.904 176.600 0.081 0.000 0.988 217 E CA 1.603 58.057 56.400 0.090 0.000 0.804 217 E CB -0.429 29.320 29.700 0.082 0.000 0.745 217 E HN 0.398 nan 8.360 nan 0.000 0.458 218 S N 0.233 115.975 115.700 0.069 0.000 2.501 218 S HA 0.047 4.516 4.470 -0.001 0.000 0.220 218 S C 0.837 175.494 174.600 0.096 0.000 0.997 218 S CA -0.031 58.218 58.200 0.080 0.000 0.919 218 S CB 0.089 63.341 63.200 0.086 0.000 0.778 218 S HN 0.129 nan 8.310 nan 0.000 0.523 219 E N 1.477 121.739 120.200 0.104 0.000 2.371 219 E HA 0.195 4.544 4.350 -0.001 0.000 0.257 219 E C -0.101 176.579 176.600 0.133 0.000 1.134 219 E CA -0.360 56.125 56.400 0.142 0.000 0.919 219 E CB 0.458 30.258 29.700 0.167 0.000 1.025 219 E HN 0.167 nan 8.360 nan 0.000 0.438 220 D N 0.055 120.536 120.400 0.135 0.000 2.394 220 D HA 0.036 4.675 4.640 -0.001 0.000 0.226 220 D C -0.010 176.334 176.300 0.073 0.000 0.990 220 D CA 0.569 54.623 54.000 0.091 0.000 0.902 220 D CB 0.833 41.675 40.800 0.069 0.000 1.038 220 D HN 0.079 nan 8.370 nan 0.000 0.499 221 V N 1.775 121.741 119.914 0.086 0.000 2.656 221 V HA 0.366 4.486 4.120 -0.001 0.000 0.307 221 V C -1.317 174.842 176.094 0.108 0.000 1.051 221 V CA -0.739 61.601 62.300 0.067 0.000 0.893 221 V CB 2.070 33.901 31.823 0.013 0.000 0.999 221 V HN -0.078 nan 8.190 nan 0.000 0.426 222 L N 6.935 128.210 121.223 0.087 0.000 2.309 222 L HA 0.579 4.918 4.340 -0.001 0.000 0.282 222 L C -0.699 176.217 176.870 0.076 0.000 1.036 222 L CA -0.589 54.309 54.840 0.098 0.000 0.806 222 L CB 1.473 43.551 42.059 0.032 0.000 1.220 222 L HN 0.533 nan 8.230 nan 0.000 0.429 223 L N 4.146 125.414 121.223 0.074 0.000 2.678 223 L HA 0.310 4.650 4.340 -0.001 0.000 0.250 223 L C -2.324 174.492 176.870 -0.091 0.000 1.455 223 L CA -1.487 53.401 54.840 0.081 0.000 0.823 223 L CB 0.936 43.107 42.059 0.186 0.000 1.107 223 L HN 0.366 nan 8.230 nan 0.000 0.514 224 P HA -0.021 nan 4.420 nan 0.000 0.268 224 P C -0.014 177.132 177.300 -0.257 0.000 1.205 224 P CA 0.293 63.223 63.100 -0.284 0.000 0.771 224 P CB 1.420 33.004 31.700 -0.193 0.000 0.858 225 S N 1.992 117.405 115.700 -0.479 0.000 2.465 225 S HA 0.300 4.770 4.470 -0.001 0.000 0.279 225 S C 0.512 174.889 174.600 -0.371 0.000 1.201 225 S CA -0.693 57.186 58.200 -0.535 0.000 1.053 225 S CB -0.481 62.178 63.200 -0.902 0.000 0.953 225 S HN 0.311 nan 8.310 nan 0.000 0.488 226 V N 4.260 124.084 119.914 -0.151 0.000 2.802 226 V HA 0.489 4.609 4.120 -0.001 0.000 0.350 226 V C -1.069 175.114 176.094 0.148 0.000 1.233 226 V CA -0.923 61.385 62.300 0.013 0.000 1.337 226 V CB -1.126 30.754 31.823 0.095 0.000 1.497 226 V HN 0.720 nan 8.190 nan 0.000 0.616 227 Y N 1.378 121.712 120.300 0.057 0.000 2.465 227 Y HA 0.531 5.080 4.550 -0.002 0.000 0.331 227 Y C 0.760 176.693 175.900 0.055 0.000 1.102 227 Y CA -1.456 56.694 58.100 0.084 0.000 1.358 227 Y CB 0.332 38.936 38.460 0.241 0.000 1.213 227 Y HN 0.335 nan 8.280 nan 0.000 0.525 228 L N 4.842 126.152 121.223 0.144 0.000 2.439 228 L HA 0.488 4.828 4.340 -0.001 0.000 0.261 228 L C 0.415 177.429 176.870 0.240 0.000 1.153 228 L CA -0.667 54.258 54.840 0.141 0.000 0.808 228 L CB 0.599 42.711 42.059 0.088 0.000 1.126 228 L HN 0.517 nan 8.230 nan 0.000 0.460 229 R N 0.169 120.820 120.500 0.253 0.000 2.670 229 R HA 0.102 4.442 4.340 -0.001 0.000 0.289 229 R C -0.099 176.316 176.300 0.192 0.000 0.965 229 R CA -0.635 55.614 56.100 0.248 0.000 0.899 229 R CB 1.837 32.229 30.300 0.154 0.000 1.173 229 R HN 0.668 nan 8.270 nan 0.000 0.456 230 W N 2.452 123.717 121.300 -0.059 0.000 2.409 230 W HA -0.029 4.629 4.660 -0.003 0.000 0.299 230 W C 1.168 177.584 176.519 -0.172 0.000 1.203 230 W CA 1.030 58.158 57.345 -0.361 0.000 1.298 230 W CB 0.182 29.322 29.460 -0.533 0.000 1.127 230 W HN 0.453 nan 8.180 nan 0.000 0.528 231 N N 1.607 120.347 118.700 0.068 0.000 3.105 231 N HA 0.078 4.818 4.740 -0.001 0.000 0.309 231 N C -1.203 174.238 175.510 -0.116 0.000 1.291 231 N CA 0.594 53.625 53.050 -0.031 0.000 1.153 231 N CB -1.023 37.519 38.487 0.090 0.000 1.447 231 N HN 0.080 nan 8.380 nan 0.000 0.555 232 L N -0.695 120.390 121.223 -0.231 0.000 2.415 232 L HA 0.417 4.756 4.340 -0.001 0.000 0.256 232 L C 0.586 177.296 176.870 -0.267 0.000 1.010 232 L CA -1.027 53.708 54.840 -0.175 0.000 0.826 232 L CB 2.075 44.078 42.059 -0.094 0.000 1.405 232 L HN 0.061 nan 8.230 nan 0.000 0.410 233 T N -2.728 111.719 114.554 -0.178 0.000 2.788 233 T HA 0.176 4.525 4.350 -0.001 0.000 0.280 233 T C 1.071 175.686 174.700 -0.141 0.000 0.984 233 T CA -0.298 61.695 62.100 -0.177 0.000 0.972 233 T CB 1.407 70.210 68.868 -0.109 0.000 1.039 233 T HN 0.490 nan 8.240 nan 0.000 0.530 234 S N 0.699 116.330 115.700 -0.115 0.000 2.359 234 S HA -0.038 4.432 4.470 -0.001 0.000 0.224 234 S C 2.309 176.892 174.600 -0.028 0.000 1.035 234 S CA 1.675 59.838 58.200 -0.061 0.000 1.018 234 S CB -1.223 61.953 63.200 -0.041 0.000 0.876 234 S HN 0.938 nan 8.310 nan 0.000 0.448 235 G N 0.717 109.500 108.800 -0.029 0.000 2.408 235 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 235 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 235 G C 1.214 176.109 174.900 -0.009 0.000 1.150 235 G CA 0.633 45.725 45.100 -0.013 0.000 0.776 235 G HN 0.555 nan 8.290 nan 0.000 0.542 236 E N 0.142 120.329 120.200 -0.022 0.000 2.204 236 E HA -0.030 4.319 4.350 -0.001 0.000 0.194 236 E C 2.679 179.281 176.600 0.003 0.000 0.989 236 E CA 0.248 56.641 56.400 -0.012 0.000 0.824 236 E CB -0.047 29.638 29.700 -0.024 0.000 0.756 236 E HN 0.357 nan 8.360 nan 0.000 0.477 237 R N 0.345 120.848 120.500 0.005 0.000 2.096 237 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 237 R C 2.331 178.660 176.300 0.049 0.000 1.127 237 R CA 1.126 57.248 56.100 0.037 0.000 0.968 237 R CB -0.245 30.088 30.300 0.055 0.000 0.861 237 R HN 0.058 nan 8.270 nan 0.000 0.440 238 V N -0.011 119.927 119.914 0.038 0.000 2.379 238 V HA -0.092 4.027 4.120 -0.001 0.000 0.245 238 V C 2.369 178.484 176.094 0.034 0.000 1.044 238 V CA 2.000 64.325 62.300 0.042 0.000 1.036 238 V CB -0.765 31.078 31.823 0.033 0.000 0.664 238 V HN 0.519 nan 8.190 nan 0.000 0.453 239 G N -0.291 108.523 108.800 0.023 0.000 2.422 239 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 239 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 239 G C 1.647 176.561 174.900 0.023 0.000 1.146 239 G CA 1.042 46.154 45.100 0.019 0.000 0.769 239 G HN 0.445 nan 8.290 nan 0.000 0.547 240 L N 0.385 121.626 121.223 0.029 0.000 1.971 240 L HA -0.152 4.188 4.340 -0.001 0.000 0.215 240 L C 2.930 179.819 176.870 0.032 0.000 1.072 240 L CA 1.530 56.390 54.840 0.033 0.000 0.758 240 L CB -0.303 41.783 42.059 0.046 0.000 0.889 240 L HN 0.150 nan 8.230 nan 0.000 0.433 241 V N 0.106 120.047 119.914 0.046 0.000 2.270 241 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 241 V C 2.683 178.801 176.094 0.041 0.000 1.043 241 V CA 1.860 64.194 62.300 0.056 0.000 1.014 241 V CB -1.519 30.357 31.823 0.089 0.000 0.645 241 V HN 0.678 nan 8.190 nan 0.000 0.447 242 G N 0.212 109.035 108.800 0.038 0.000 2.529 242 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 242 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 242 G C 1.648 176.557 174.900 0.016 0.000 1.177 242 G CA 1.234 46.352 45.100 0.028 0.000 0.773 242 G HN 0.603 nan 8.290 nan 0.000 0.573 243 G N 0.430 109.236 108.800 0.011 0.000 2.459 243 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 243 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 243 G C 1.978 176.868 174.900 -0.016 0.000 1.183 243 G CA 1.049 46.150 45.100 0.001 0.000 0.776 243 G HN 0.471 nan 8.290 nan 0.000 0.552 244 R N -0.449 120.036 120.500 -0.025 0.000 2.081 244 R HA 0.003 4.342 4.340 -0.001 0.000 0.235 244 R C 2.690 178.958 176.300 -0.053 0.000 1.131 244 R CA 1.151 57.216 56.100 -0.059 0.000 0.960 244 R CB -0.443 29.813 30.300 -0.073 0.000 0.856 244 R HN 0.317 nan 8.270 nan 0.000 0.436 245 V N 1.307 121.211 119.914 -0.016 0.000 2.453 245 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 245 V C 2.347 178.436 176.094 -0.009 0.000 1.048 245 V CA 1.509 63.809 62.300 0.001 0.000 1.049 245 V CB -0.427 31.422 31.823 0.042 0.000 0.672 245 V HN 0.299 nan 8.190 nan 0.000 0.457 246 K N 0.279 120.674 120.400 -0.008 0.000 2.097 246 K HA -0.266 4.053 4.320 -0.001 0.000 0.206 246 K C 2.167 178.745 176.600 -0.035 0.000 1.049 246 K CA 1.882 58.162 56.287 -0.012 0.000 0.933 246 K CB -0.036 32.462 32.500 -0.003 0.000 0.717 246 K HN 0.402 nan 8.250 nan 0.000 0.442 247 E N 0.775 120.944 120.200 -0.052 0.000 2.051 247 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 247 E C 1.645 178.167 176.600 -0.130 0.000 0.991 247 E CA 1.707 58.058 56.400 -0.082 0.000 0.799 247 E CB -0.322 29.326 29.700 -0.087 0.000 0.748 247 E HN 0.382 nan 8.360 nan 0.000 0.449 248 A N 0.439 123.182 122.820 -0.130 0.000 1.877 248 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 248 A C 2.379 179.893 177.584 -0.116 0.000 1.186 248 A CA 1.583 53.528 52.037 -0.153 0.000 0.620 248 A CB -0.841 18.099 19.000 -0.100 0.000 0.822 248 A HN 0.349 nan 8.150 nan 0.000 0.443 249 L N -1.127 120.059 121.223 -0.062 0.000 2.131 249 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 249 L C 2.769 179.611 176.870 -0.047 0.000 1.092 249 L CA 1.554 56.373 54.840 -0.035 0.000 0.759 249 L CB -0.421 41.635 42.059 -0.005 0.000 0.903 249 L HN 0.483 nan 8.230 nan 0.000 0.435 250 R N 0.398 120.861 120.500 -0.062 0.000 2.073 250 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 250 R C 2.282 178.534 176.300 -0.080 0.000 1.134 250 R CA 1.412 57.477 56.100 -0.058 0.000 0.952 250 R CB -0.000 30.266 30.300 -0.057 0.000 0.850 250 R HN 0.174 nan 8.270 nan 0.000 0.433 251 I N 1.180 121.662 120.570 -0.146 0.000 2.163 251 I HA -0.176 3.994 4.170 -0.001 0.000 0.240 251 I C 2.625 178.669 176.117 -0.122 0.000 1.081 251 I CA 1.523 62.703 61.300 -0.200 0.000 1.353 251 I CB -1.686 36.030 38.000 -0.474 0.000 1.054 251 I HN 0.276 nan 8.210 nan 0.000 0.407 252 A N 0.965 123.720 122.820 -0.109 0.000 1.917 252 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 252 A C 2.356 179.931 177.584 -0.015 0.000 1.182 252 A CA 1.821 53.831 52.037 -0.046 0.000 0.633 252 A CB -0.746 18.237 19.000 -0.028 0.000 0.819 252 A HN 0.403 nan 8.150 nan 0.000 0.448 253 R N -0.747 119.743 120.500 -0.016 0.000 2.323 253 R HA 0.052 4.391 4.340 -0.001 0.000 0.198 253 R C 1.771 178.072 176.300 0.002 0.000 0.988 253 R CA 0.738 56.837 56.100 -0.001 0.000 1.041 253 R CB -0.059 30.241 30.300 -0.000 0.000 0.926 253 R HN 0.672 nan 8.270 nan 0.000 0.476 254 Q N -0.715 119.084 119.800 -0.001 0.000 2.378 254 Q HA 0.167 4.507 4.340 -0.001 0.000 0.216 254 Q C 0.048 176.062 176.000 0.023 0.000 0.892 254 Q CA 0.054 55.863 55.803 0.009 0.000 0.931 254 Q CB 0.564 29.304 28.738 0.003 0.000 1.086 254 Q HN 0.163 nan 8.270 nan 0.000 0.528 255 M N -0.266 119.349 119.600 0.025 0.000 2.243 255 M HA 0.040 4.519 4.480 -0.001 0.000 0.341 255 M C 0.937 177.261 176.300 0.039 0.000 1.130 255 M CA 0.801 56.126 55.300 0.043 0.000 1.162 255 M CB 0.910 33.542 32.600 0.054 0.000 1.497 255 M HN -0.102 nan 8.290 nan 0.000 0.456 256 T N 0.131 114.712 114.554 0.045 0.000 2.978 256 T HA 0.001 4.350 4.350 -0.001 0.000 0.248 256 T C 1.551 176.274 174.700 0.039 0.000 1.018 256 T CA 1.015 63.139 62.100 0.040 0.000 1.026 256 T CB 0.256 69.149 68.868 0.042 0.000 1.032 256 T HN 0.870 nan 8.240 nan 0.000 0.485 257 T N 0.407 114.988 114.554 0.045 0.000 3.023 257 T HA 0.179 4.529 4.350 -0.001 0.000 0.266 257 T C 0.921 175.645 174.700 0.040 0.000 1.093 257 T CA 0.705 62.831 62.100 0.043 0.000 1.129 257 T CB -0.102 68.796 68.868 0.050 0.000 0.899 257 T HN 0.450 nan 8.240 nan 0.000 0.491 258 S N -0.540 115.185 115.700 0.041 0.000 2.688 258 S HA 0.337 4.806 4.470 -0.001 0.000 0.266 258 S C -1.064 173.558 174.600 0.036 0.000 1.061 258 S CA -1.318 56.904 58.200 0.036 0.000 0.844 258 S CB 1.178 64.401 63.200 0.038 0.000 1.103 258 S HN 0.479 nan 8.310 nan 0.000 0.471 259 R N 1.004 121.523 120.500 0.031 0.000 2.570 259 R HA 0.269 4.609 4.340 -0.001 0.000 0.277 259 R C -0.794 175.527 176.300 0.034 0.000 1.039 259 R CA 0.047 56.165 56.100 0.030 0.000 1.065 259 R CB 0.247 30.563 30.300 0.026 0.000 0.964 259 R HN 0.525 nan 8.270 nan 0.000 0.428 260 K N 3.870 124.291 120.400 0.035 0.000 2.207 260 K HA 0.313 4.632 4.320 -0.001 0.000 0.255 260 K C -0.598 176.021 176.600 0.032 0.000 0.941 260 K CA -0.722 55.589 56.287 0.040 0.000 0.825 260 K CB 1.926 34.453 32.500 0.046 0.000 1.119 260 K HN 0.496 nan 8.250 nan 0.000 0.430 261 K N 1.023 121.442 120.400 0.031 0.000 2.130 261 K HA 0.399 4.718 4.320 -0.001 0.000 0.268 261 K C -0.610 176.007 176.600 0.028 0.000 0.983 261 K CA -0.752 55.550 56.287 0.025 0.000 0.893 261 K CB 1.565 34.072 32.500 0.012 0.000 1.066 261 K HN 0.172 nan 8.250 nan 0.000 0.450 262 V N 5.412 125.344 119.914 0.031 0.000 2.328 262 V HA 0.297 4.417 4.120 -0.001 0.000 0.278 262 V C -0.477 175.644 176.094 0.045 0.000 1.021 262 V CA -0.649 61.672 62.300 0.035 0.000 0.838 262 V CB 0.623 32.467 31.823 0.035 0.000 0.999 262 V HN 0.580 nan 8.190 nan 0.000 0.447 263 L N 7.456 128.709 121.223 0.051 0.000 2.462 263 L HA 0.414 4.753 4.340 -0.001 0.000 0.255 263 L C -2.606 174.336 176.870 0.120 0.000 1.076 263 L CA -1.617 53.259 54.840 0.061 0.000 0.920 263 L CB 1.911 43.970 42.059 -0.000 0.000 1.214 263 L HN 0.414 nan 8.230 nan 0.000 0.472 264 P HA -0.017 nan 4.420 nan 0.000 0.268 264 P C -0.927 176.541 177.300 0.280 0.000 1.205 264 P CA 0.124 63.344 63.100 0.200 0.000 0.771 264 P CB 0.343 32.161 31.700 0.197 0.000 0.858 265 Y N 2.425 122.836 120.300 0.186 0.000 2.359 265 Y HA 0.258 4.807 4.550 -0.001 0.000 0.334 265 Y C 0.048 176.253 175.900 0.510 0.000 1.058 265 Y CA 0.527 58.821 58.100 0.324 0.000 1.244 265 Y CB 0.318 38.922 38.460 0.241 0.000 1.187 265 Y HN 0.336 nan 8.280 nan 0.000 0.510 266 Y N 4.693 125.312 120.300 0.533 0.000 2.376 266 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 266 Y C -1.497 174.790 175.900 0.644 0.000 0.965 266 Y CA -1.326 57.113 58.100 0.565 0.000 1.078 266 Y CB 0.848 39.535 38.460 0.377 0.000 1.193 266 Y HN 0.691 nan 8.280 nan 0.000 0.452 267 W N 7.547 128.841 121.300 -0.011 0.000 2.666 267 W HA 0.282 4.940 4.660 -0.003 0.000 0.334 267 W C -0.643 175.752 176.519 -0.207 0.000 1.051 267 W CA -2.071 55.166 57.345 -0.180 0.000 1.224 267 W CB 0.860 29.875 29.460 -0.741 0.000 1.405 267 W HN 0.658 nan 8.180 nan 0.000 0.513 268 Y N 2.056 122.411 120.300 0.092 0.000 2.471 268 Y HA 0.408 4.957 4.550 -0.000 0.000 0.286 268 Y C 0.291 175.890 175.900 -0.502 0.000 1.188 268 Y CA -0.091 57.983 58.100 -0.044 0.000 1.286 268 Y CB -0.283 38.390 38.460 0.356 0.000 1.072 268 Y HN -0.183 nan 8.280 nan 0.000 0.517 269 K N 0.755 120.274 120.400 -1.468 0.000 2.208 269 K HA 0.269 4.589 4.320 -0.001 0.000 0.247 269 K C -1.434 174.471 176.600 -1.158 0.000 0.953 269 K CA -1.027 54.439 56.287 -1.369 0.000 0.837 269 K CB 1.185 32.612 32.500 -1.789 0.000 1.131 269 K HN 0.138 nan 8.250 nan 0.000 0.431 270 Y N 1.688 121.674 120.300 -0.523 0.000 2.402 270 Y HA -0.038 4.511 4.550 -0.001 0.000 0.333 270 Y C 2.005 177.708 175.900 -0.328 0.000 1.076 270 Y CA 0.254 58.192 58.100 -0.270 0.000 1.299 270 Y CB 0.852 39.295 38.460 -0.028 0.000 1.197 270 Y HN 0.621 nan 8.280 nan 0.000 0.517 271 Q N 2.081 121.873 119.800 -0.014 0.000 2.167 271 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 271 Q C 0.847 176.946 176.000 0.165 0.000 0.970 271 Q CA 1.874 57.774 55.803 0.161 0.000 0.855 271 Q CB 0.071 29.045 28.738 0.393 0.000 0.911 271 Q HN 0.905 nan 8.270 nan 0.000 0.438 272 D N -0.854 119.642 120.400 0.160 0.000 2.340 272 D HA -0.047 4.592 4.640 -0.001 0.000 0.220 272 D C 0.455 176.807 176.300 0.085 0.000 1.039 272 D CA 0.164 54.242 54.000 0.131 0.000 0.866 272 D CB 0.166 41.051 40.800 0.142 0.000 0.913 272 D HN 0.036 nan 8.370 nan 0.000 0.523 273 R N 0.551 121.088 120.500 0.062 0.000 2.640 273 R HA 0.214 4.553 4.340 -0.001 0.000 0.240 273 R C 0.390 176.663 176.300 -0.045 0.000 1.519 273 R CA -0.226 55.868 56.100 -0.011 0.000 1.570 273 R CB 0.109 30.375 30.300 -0.057 0.000 1.446 273 R HN -0.048 nan 8.270 nan 0.000 0.738 274 R N -0.236 120.224 120.500 -0.067 0.000 2.249 274 R HA -0.113 4.226 4.340 -0.001 0.000 0.230 274 R C 0.201 176.415 176.300 -0.144 0.000 1.121 274 R CA 1.366 57.379 56.100 -0.145 0.000 0.997 274 R CB 0.203 30.489 30.300 -0.024 0.000 0.867 274 R HN 0.253 nan 8.270 nan 0.000 0.465 275 D N -0.484 119.858 120.400 -0.097 0.000 2.328 275 D HA 0.008 4.647 4.640 -0.001 0.000 0.226 275 D C -0.145 176.099 176.300 -0.094 0.000 1.066 275 D CA 0.618 54.566 54.000 -0.087 0.000 0.861 275 D CB 0.523 41.282 40.800 -0.068 0.000 0.912 275 D HN -0.002 nan 8.370 nan 0.000 0.521 276 T N 1.383 115.882 114.554 -0.091 0.000 2.792 276 T HA 0.220 4.569 4.350 -0.001 0.000 0.280 276 T C -0.184 174.483 174.700 -0.055 0.000 0.990 276 T CA -0.861 61.218 62.100 -0.035 0.000 0.960 276 T CB 2.152 71.023 68.868 0.004 0.000 0.939 276 T HN -0.122 nan 8.240 nan 0.000 0.439 277 D N 1.893 122.210 120.400 -0.139 0.000 2.329 277 D HA 0.252 4.892 4.640 -0.001 0.000 0.246 277 D C 0.247 176.472 176.300 -0.125 0.000 1.111 277 D CA -0.629 53.182 54.000 -0.315 0.000 0.941 277 D CB 0.999 41.284 40.800 -0.858 0.000 1.169 277 D HN 0.172 nan 8.370 nan 0.000 0.441 278 L N 1.300 122.415 121.223 -0.181 0.000 2.485 278 L HA -0.014 4.325 4.340 -0.001 0.000 0.275 278 L C 1.200 178.222 176.870 0.253 0.000 1.207 278 L CA 0.219 54.989 54.840 -0.117 0.000 0.855 278 L CB 0.166 42.176 42.059 -0.080 0.000 1.114 278 L HN 0.416 nan 8.230 nan 0.000 0.485 279 S N 3.909 119.815 115.700 0.343 0.000 2.600 279 S HA 0.179 4.649 4.470 -0.001 0.000 0.265 279 S C 1.296 176.037 174.600 0.236 0.000 1.325 279 S CA -0.170 58.208 58.200 0.297 0.000 1.002 279 S CB 0.570 63.942 63.200 0.286 0.000 0.921 279 S HN 0.667 nan 8.310 nan 0.000 0.554 280 R N 0.934 121.544 120.500 0.184 0.000 2.081 280 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 280 R C 2.355 178.723 176.300 0.113 0.000 1.131 280 R CA 1.526 57.702 56.100 0.127 0.000 0.960 280 R CB -1.102 29.252 30.300 0.089 0.000 0.856 280 R HN 0.854 nan 8.270 nan 0.000 0.436 281 A N 1.033 123.922 122.820 0.115 0.000 1.902 281 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 281 A C 1.641 179.290 177.584 0.108 0.000 1.181 281 A CA 1.882 53.976 52.037 0.095 0.000 0.623 281 A CB -0.478 18.574 19.000 0.086 0.000 0.818 281 A HN 0.392 nan 8.150 nan 0.000 0.443 282 D N -0.067 120.422 120.400 0.149 0.000 2.117 282 D HA -0.077 4.562 4.640 -0.001 0.000 0.198 282 D C 1.979 178.374 176.300 0.158 0.000 0.982 282 D CA 0.846 54.941 54.000 0.157 0.000 0.828 282 D CB -0.355 40.574 40.800 0.216 0.000 0.967 282 D HN 0.431 nan 8.370 nan 0.000 0.464 283 L N 0.932 122.257 121.223 0.171 0.000 1.990 283 L HA -0.215 4.125 4.340 -0.001 0.000 0.213 283 L C 2.413 179.339 176.870 0.093 0.000 1.072 283 L CA 1.432 56.375 54.840 0.171 0.000 0.755 283 L CB -0.342 41.804 42.059 0.146 0.000 0.889 283 L HN 0.036 nan 8.230 nan 0.000 0.432 284 E N -0.268 119.974 120.200 0.071 0.000 2.031 284 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 284 E C 2.265 178.887 176.600 0.037 0.000 0.994 284 E CA 1.248 57.673 56.400 0.041 0.000 0.800 284 E CB -0.239 29.483 29.700 0.037 0.000 0.752 284 E HN 0.515 nan 8.360 nan 0.000 0.447 285 A N 1.139 123.990 122.820 0.052 0.000 1.902 285 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 285 A C 2.474 180.088 177.584 0.050 0.000 1.181 285 A CA 2.403 54.467 52.037 0.045 0.000 0.623 285 A CB -1.134 17.895 19.000 0.048 0.000 0.818 285 A HN 0.443 nan 8.150 nan 0.000 0.443 286 T N -1.622 112.981 114.554 0.080 0.000 2.857 286 T HA 0.012 4.361 4.350 -0.001 0.000 0.266 286 T C 1.796 176.519 174.700 0.039 0.000 1.048 286 T CA 1.305 63.468 62.100 0.104 0.000 1.139 286 T CB -0.530 68.462 68.868 0.207 0.000 0.874 286 T HN 0.297 nan 8.240 nan 0.000 0.455 287 L N -0.110 121.086 121.223 -0.044 0.000 2.217 287 L HA 0.162 4.501 4.340 -0.001 0.000 0.211 287 L C 3.167 180.003 176.870 -0.056 0.000 1.107 287 L CA 0.900 55.639 54.840 -0.168 0.000 0.783 287 L CB -0.514 41.412 42.059 -0.222 0.000 0.919 287 L HN 0.185 nan 8.230 nan 0.000 0.442 288 R N 0.597 121.083 120.500 -0.024 0.000 2.092 288 R HA -0.185 4.155 4.340 -0.001 0.000 0.231 288 R C 2.322 178.617 176.300 -0.009 0.000 1.119 288 R CA 1.290 57.377 56.100 -0.022 0.000 0.970 288 R CB 0.031 30.326 30.300 -0.008 0.000 0.864 288 R HN 0.034 nan 8.270 nan 0.000 0.440 289 K N 0.681 121.088 120.400 0.011 0.000 2.057 289 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 289 K C 1.709 178.335 176.600 0.043 0.000 1.050 289 K CA 1.417 57.720 56.287 0.026 0.000 0.935 289 K CB -0.190 32.334 32.500 0.039 0.000 0.715 289 K HN 0.133 nan 8.250 nan 0.000 0.439 290 I N 0.014 120.620 120.570 0.059 0.000 2.208 290 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 290 I C 2.108 178.331 176.117 0.177 0.000 1.097 290 I CA 1.567 62.944 61.300 0.130 0.000 1.363 290 I CB -0.468 37.612 38.000 0.134 0.000 1.051 290 I HN 0.241 nan 8.210 nan 0.000 0.413 291 T N 0.023 114.627 114.554 0.083 0.000 2.708 291 T HA -0.184 4.166 4.350 -0.001 0.000 0.266 291 T C 1.539 176.204 174.700 -0.058 0.000 1.037 291 T CA 1.616 63.649 62.100 -0.112 0.000 1.146 291 T CB -0.219 68.475 68.868 -0.290 0.000 0.865 291 T HN 0.285 nan 8.240 nan 0.000 0.435 292 D N 0.853 121.238 120.400 -0.025 0.000 2.144 292 D HA 0.022 4.661 4.640 -0.001 0.000 0.200 292 D C 2.020 178.329 176.300 0.015 0.000 0.978 292 D CA 0.650 54.643 54.000 -0.012 0.000 0.833 292 D CB -0.242 40.554 40.800 -0.006 0.000 0.961 292 D HN 0.343 nan 8.370 nan 0.000 0.470 293 L N -0.638 120.608 121.223 0.038 0.000 2.291 293 L HA 0.044 4.383 4.340 -0.001 0.000 0.214 293 L C 1.523 178.430 176.870 0.062 0.000 1.120 293 L CA 0.841 55.709 54.840 0.047 0.000 0.799 293 L CB -0.112 41.980 42.059 0.055 0.000 0.925 293 L HN 0.184 nan 8.230 nan 0.000 0.446 294 G N -0.628 108.225 108.800 0.088 0.000 2.138 294 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.193 294 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.193 294 G C 0.355 175.352 174.900 0.161 0.000 0.998 294 G CA -0.135 45.029 45.100 0.107 0.000 0.668 294 G HN 0.476 nan 8.290 nan 0.000 0.516 295 A N -0.069 122.883 122.820 0.220 0.000 2.429 295 A HA 0.514 4.833 4.320 -0.001 0.000 0.242 295 A C 1.122 178.872 177.584 0.278 0.000 1.088 295 A CA 0.776 52.946 52.037 0.222 0.000 0.784 295 A CB 0.295 19.439 19.000 0.241 0.000 1.038 295 A HN 0.218 nan 8.150 nan 0.000 0.501 296 D N -0.025 120.447 120.400 0.120 0.000 2.340 296 D HA 0.335 4.975 4.640 -0.001 0.000 0.220 296 D C 0.856 176.965 176.300 -0.318 0.000 1.039 296 D CA 1.503 55.522 54.000 0.031 0.000 0.866 296 D CB 0.326 41.138 40.800 0.020 0.000 0.913 296 D HN 0.897 nan 8.370 nan 0.000 0.523 297 G N 0.708 109.125 108.800 -0.638 0.000 2.350 297 G HA2 0.280 4.239 3.960 -0.001 0.000 0.282 297 G HA3 0.280 4.239 3.960 -0.001 0.000 0.282 297 G C -1.663 173.056 174.900 -0.301 0.000 1.314 297 G CA -0.661 43.760 45.100 -1.131 0.000 0.915 297 G HN 0.133 nan 8.290 nan 0.000 0.499 298 F N -1.920 117.887 119.950 -0.239 0.000 2.713 298 F HA 0.847 5.373 4.527 -0.001 0.000 0.311 298 F C -1.199 174.626 175.800 0.042 0.000 1.141 298 F CA -1.604 56.371 58.000 -0.041 0.000 0.939 298 F CB 1.242 40.247 39.000 0.008 0.000 1.325 298 F HN 0.502 nan 8.300 nan 0.000 0.453 299 I N 2.918 123.587 120.570 0.164 0.000 2.382 299 I HA 0.394 4.564 4.170 -0.001 0.000 0.286 299 I C -0.730 175.486 176.117 0.165 0.000 1.002 299 I CA -0.635 60.662 61.300 -0.005 0.000 1.135 299 I CB 1.755 39.491 38.000 -0.440 0.000 1.288 299 I HN 0.485 nan 8.210 nan 0.000 0.448 300 I N 5.511 126.242 120.570 0.269 0.000 2.396 300 I HA 0.118 4.287 4.170 -0.001 0.000 0.289 300 I C -0.490 175.801 176.117 0.289 0.000 1.056 300 I CA 0.080 61.625 61.300 0.408 0.000 1.365 300 I CB 0.456 38.702 38.000 0.409 0.000 1.407 300 I HN 0.585 nan 8.210 nan 0.000 0.509 301 W N 6.386 127.815 121.300 0.215 0.000 2.655 301 W HA 0.757 5.416 4.660 -0.002 0.000 0.358 301 W C -0.213 176.354 176.519 0.080 0.000 1.100 301 W CA -0.375 57.047 57.345 0.128 0.000 1.195 301 W CB 1.867 31.486 29.460 0.266 0.000 1.403 301 W HN 0.443 nan 8.180 nan 0.000 0.589 302 G N 1.377 109.531 108.800 -1.076 0.000 2.704 302 G HA2 0.440 4.399 3.960 -0.001 0.000 0.293 302 G HA3 0.440 4.399 3.960 -0.001 0.000 0.293 302 G C -1.815 171.953 174.900 -1.886 0.000 1.421 302 G CA -0.770 43.656 45.100 -1.123 0.000 0.870 302 G HN 0.488 nan 8.290 nan 0.000 0.492 303 S N -0.274 114.650 115.700 -1.294 0.000 2.578 303 S HA 0.493 4.963 4.470 -0.001 0.000 0.283 303 S C 1.564 175.856 174.600 -0.513 0.000 1.195 303 S CA 0.015 57.681 58.200 -0.890 0.000 1.050 303 S CB 1.513 64.408 63.200 -0.509 0.000 1.012 303 S HN 0.537 nan 8.310 nan 0.000 0.511 304 S N 2.593 118.047 115.700 -0.410 0.000 2.383 304 S HA -0.109 4.361 4.470 -0.001 0.000 0.229 304 S C 1.120 175.579 174.600 -0.235 0.000 1.030 304 S CA 1.415 59.417 58.200 -0.331 0.000 1.002 304 S CB -0.388 62.653 63.200 -0.264 0.000 0.829 304 S HN 0.806 nan 8.310 nan 0.000 0.467 305 D N 1.120 121.412 120.400 -0.180 0.000 2.350 305 D HA -0.053 4.586 4.640 -0.001 0.000 0.216 305 D C 0.689 176.934 176.300 -0.092 0.000 0.968 305 D CA 0.733 54.668 54.000 -0.109 0.000 0.894 305 D CB -0.194 40.565 40.800 -0.068 0.000 0.909 305 D HN 0.378 nan 8.370 nan 0.000 0.520 306 D N 0.094 120.421 120.400 -0.122 0.000 2.360 306 D HA 0.098 4.738 4.640 -0.001 0.000 0.210 306 D C 1.245 177.488 176.300 -0.095 0.000 1.047 306 D CA 0.121 54.071 54.000 -0.084 0.000 0.854 306 D CB 0.952 41.714 40.800 -0.064 0.000 0.936 306 D HN 0.410 nan 8.370 nan 0.000 0.514 307 I N -1.075 119.410 120.570 -0.141 0.000 2.860 307 I HA 0.261 4.430 4.170 -0.001 0.000 0.331 307 I C -0.295 175.768 176.117 -0.091 0.000 1.447 307 I CA -0.577 60.659 61.300 -0.107 0.000 0.847 307 I CB 0.141 38.029 38.000 -0.186 0.000 1.938 307 I HN -0.308 nan 8.210 nan 0.000 0.564 308 N N 1.142 119.804 118.700 -0.063 0.000 2.328 308 N HA 0.152 4.891 4.740 -0.001 0.000 0.247 308 N C 0.081 175.613 175.510 0.036 0.000 1.165 308 N CA 0.072 53.097 53.050 -0.042 0.000 0.873 308 N CB 0.388 38.831 38.487 -0.073 0.000 1.125 308 N HN 0.580 nan 8.380 nan 0.000 0.513 309 T N -4.596 109.989 114.554 0.053 0.000 2.843 309 T HA 0.350 4.700 4.350 -0.001 0.000 0.302 309 T C 0.468 175.084 174.700 -0.139 0.000 1.232 309 T CA -0.870 61.233 62.100 0.005 0.000 1.009 309 T CB 2.462 71.304 68.868 -0.043 0.000 1.254 309 T HN -0.081 nan 8.240 nan 0.000 0.504 310 K N 0.305 120.378 120.400 -0.546 0.000 2.057 310 K HA 0.049 4.369 4.320 -0.001 0.000 0.206 310 K C 2.385 178.811 176.600 -0.290 0.000 1.050 310 K CA 1.392 57.164 56.287 -0.859 0.000 0.935 310 K CB -0.713 31.195 32.500 -0.987 0.000 0.715 310 K HN 0.695 nan 8.250 nan 0.000 0.439 311 A N 1.382 124.094 122.820 -0.180 0.000 1.933 311 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 311 A C 1.864 179.442 177.584 -0.009 0.000 1.175 311 A CA 1.581 53.573 52.037 -0.074 0.000 0.628 311 A CB -0.298 18.669 19.000 -0.055 0.000 0.814 311 A HN 0.274 nan 8.150 nan 0.000 0.444 312 K N -0.879 119.521 120.400 0.001 0.000 2.097 312 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 312 K C 2.035 178.720 176.600 0.143 0.000 1.050 312 K CA 1.283 57.605 56.287 0.058 0.000 0.938 312 K CB -0.422 32.093 32.500 0.025 0.000 0.718 312 K HN 0.565 nan 8.250 nan 0.000 0.442 313 c N 0.967 119.657 118.600 0.150 0.000 2.429 313 c HA -0.080 4.489 4.570 -0.001 0.000 0.277 313 c C 2.496 176.787 174.090 0.334 0.000 1.262 313 c CA 0.590 57.100 56.329 0.302 0.000 1.733 313 c CB -0.776 41.937 42.510 0.337 0.000 2.010 313 c HN 0.419 nan 8.230 nan 0.000 0.483 314 L N 0.293 121.620 121.223 0.172 0.000 2.056 314 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 314 L C 2.926 179.876 176.870 0.133 0.000 1.078 314 L CA 1.337 56.248 54.840 0.119 0.000 0.749 314 L CB -0.774 41.309 42.059 0.041 0.000 0.901 314 L HN 0.410 nan 8.230 nan 0.000 0.433 315 Q N -0.007 119.880 119.800 0.145 0.000 2.079 315 Q HA -0.243 4.096 4.340 -0.001 0.000 0.200 315 Q C 2.249 178.392 176.000 0.238 0.000 0.974 315 Q CA 1.787 57.680 55.803 0.150 0.000 0.840 315 Q CB -0.243 28.567 28.738 0.119 0.000 0.898 315 Q HN 0.403 nan 8.270 nan 0.000 0.430 316 F N 1.742 121.792 119.950 0.166 0.000 2.102 316 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 316 F C 2.521 178.506 175.800 0.307 0.000 1.105 316 F CA 1.843 59.969 58.000 0.211 0.000 1.239 316 F CB -0.438 38.668 39.000 0.177 0.000 0.991 316 F HN 0.039 nan 8.300 nan 0.000 0.474 317 R N 0.332 120.991 120.500 0.265 0.000 2.105 317 R HA -0.235 4.104 4.340 -0.001 0.000 0.239 317 R C 2.295 178.562 176.300 -0.054 0.000 1.135 317 R CA 1.957 58.101 56.100 0.072 0.000 0.967 317 R CB -0.476 29.780 30.300 -0.072 0.000 0.861 317 R HN 0.500 nan 8.270 nan 0.000 0.442 318 E N -0.793 119.414 120.200 0.011 0.000 2.047 318 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 318 E C 1.730 178.338 176.600 0.014 0.000 0.987 318 E CA 1.261 57.669 56.400 0.014 0.000 0.799 318 E CB -0.255 29.477 29.700 0.054 0.000 0.752 318 E HN 0.413 nan 8.360 nan 0.000 0.449 319 Y N 0.751 120.994 120.300 -0.093 0.000 2.181 319 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 319 Y C 1.969 177.748 175.900 -0.202 0.000 1.146 319 Y CA 1.463 59.499 58.100 -0.107 0.000 1.164 319 Y CB -0.390 38.041 38.460 -0.049 0.000 0.982 319 Y HN 0.182 nan 8.280 nan 0.000 0.515 320 L N 1.089 122.058 121.223 -0.423 0.000 1.989 320 L HA -0.255 4.085 4.340 -0.001 0.000 0.211 320 L C 1.913 178.563 176.870 -0.366 0.000 1.071 320 L CA 2.252 56.806 54.840 -0.477 0.000 0.749 320 L CB -1.107 40.719 42.059 -0.388 0.000 0.890 320 L HN 0.261 nan 8.230 nan 0.000 0.431 321 N N -0.383 118.202 118.700 -0.190 0.000 2.331 321 N HA -0.114 4.625 4.740 -0.001 0.000 0.180 321 N C 1.319 176.767 175.510 -0.103 0.000 1.019 321 N CA 1.203 54.214 53.050 -0.065 0.000 0.881 321 N CB -0.266 38.225 38.487 0.006 0.000 0.972 321 N HN 0.454 nan 8.380 nan 0.000 0.435 322 N N 0.298 118.915 118.700 -0.139 0.000 2.395 322 N HA 0.009 4.748 4.740 -0.001 0.000 0.175 322 N C 1.168 176.580 175.510 -0.164 0.000 1.029 322 N CA 0.762 53.750 53.050 -0.104 0.000 0.897 322 N CB 0.386 38.848 38.487 -0.042 0.000 0.991 322 N HN 0.233 nan 8.380 nan 0.000 0.441 323 E N -0.725 119.279 120.200 -0.326 0.000 3.441 323 E HA 0.100 4.449 4.350 -0.001 0.000 0.195 323 E C 1.547 177.904 176.600 -0.405 0.000 1.172 323 E CA -0.164 56.033 56.400 -0.338 0.000 1.457 323 E CB -0.650 28.831 29.700 -0.365 0.000 1.388 323 E HN 0.013 nan 8.360 nan 0.000 0.551 324 L N 2.087 122.911 121.223 -0.665 0.000 1.971 324 L HA -0.085 4.254 4.340 -0.001 0.000 0.215 324 L C 2.163 178.840 176.870 -0.323 0.000 1.072 324 L CA 2.815 57.421 54.840 -0.391 0.000 0.758 324 L CB -1.157 40.701 42.059 -0.335 0.000 0.889 324 L HN 0.267 nan 8.230 nan 0.000 0.433 325 G N -0.695 107.771 108.800 -0.557 0.000 2.553 325 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 325 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 325 G C -0.595 173.842 174.900 -0.773 0.000 1.195 325 G CA 1.104 45.579 45.100 -1.041 0.000 0.779 325 G HN 0.413 nan 8.290 nan 0.000 0.577 326 P HA -0.060 nan 4.420 nan 0.000 0.215 326 P C 2.192 179.432 177.300 -0.099 0.000 1.153 326 P CA 2.088 65.076 63.100 -0.187 0.000 0.853 326 P CB -0.201 31.432 31.700 -0.112 0.000 0.788 327 A N -0.698 122.056 122.820 -0.110 0.000 1.902 327 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 327 A C 2.342 179.932 177.584 0.009 0.000 1.181 327 A CA 1.893 53.908 52.037 -0.037 0.000 0.623 327 A CB -1.705 17.279 19.000 -0.028 0.000 0.818 327 A HN 0.047 nan 8.150 nan 0.000 0.443 328 V N -0.023 119.900 119.914 0.015 0.000 2.358 328 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 328 V C 2.513 178.671 176.094 0.106 0.000 1.047 328 V CA 2.252 64.627 62.300 0.125 0.000 1.035 328 V CB -0.573 31.348 31.823 0.164 0.000 0.658 328 V HN 0.607 nan 8.190 nan 0.000 0.452 329 K N -0.017 120.423 120.400 0.066 0.000 2.057 329 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 329 K C 2.343 178.981 176.600 0.064 0.000 1.050 329 K CA 1.264 57.609 56.287 0.097 0.000 0.935 329 K CB -0.006 32.592 32.500 0.163 0.000 0.715 329 K HN 0.410 nan 8.250 nan 0.000 0.439 330 R N -0.421 120.104 120.500 0.042 0.000 2.173 330 R HA 0.058 4.397 4.340 -0.001 0.000 0.208 330 R C 2.131 178.439 176.300 0.014 0.000 1.035 330 R CA 0.678 56.793 56.100 0.025 0.000 1.004 330 R CB 0.002 30.312 30.300 0.017 0.000 0.917 330 R HN 0.190 nan 8.270 nan 0.000 0.462 331 I N 0.209 120.792 120.570 0.021 0.000 2.556 331 I HA 0.005 4.175 4.170 -0.001 0.000 0.251 331 I C 2.308 178.414 176.117 -0.019 0.000 1.105 331 I CA 0.901 62.201 61.300 0.001 0.000 1.436 331 I CB -0.006 37.997 38.000 0.006 0.000 1.139 331 I HN 0.041 nan 8.210 nan 0.000 0.438 332 A N 0.155 123.005 122.820 0.051 0.000 1.973 332 A HA 0.369 4.688 4.320 -0.001 0.000 0.210 332 A C 1.162 178.783 177.584 0.062 0.000 1.200 332 A CA 0.436 52.510 52.037 0.062 0.000 0.707 332 A CB -0.088 19.180 19.000 0.445 0.000 0.862 332 A HN 0.154 nan 8.150 nan 0.000 0.461 333 L N 0.000 121.280 121.223 0.095 0.000 2.949 333 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 333 L CA 0.000 54.892 54.840 0.087 0.000 0.813 333 L CB 0.000 42.116 42.059 0.095 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502