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 1rw0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNALIVPQWP LPKGVAACSS TRIGGVSLSP YDSLNLGAHC GDNPEHVEEN DATA SEQUENCE RKRLFAAGNL PSKPVWLEQV HGKNVLRLTG EPYASKRADA SYSNTPGTVC DATA SEQUENCE AVMTADCLPV LFCNREGTEV AAAHAGWRGL CEGVLEETVT CFADKPENII DATA SEQUENCE AWLGPAIGPA AFEVGPEVRD AFLAKDAQAD SAFLPHGEKF LADIYQLARQ DATA SEQUENCE RLANTGVEHV YGGDRCTFSE SETFFSYRRD KTTGRMASFI WLI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 1.620 120.321 118.700 0.000 0.000 2.520 2 N HA 0.111 4.851 4.740 -0.000 0.000 0.185 2 N C 1.223 176.726 175.510 -0.012 0.000 1.068 2 N CA 1.286 54.326 53.050 -0.016 0.000 0.911 2 N CB -0.106 38.360 38.487 -0.035 0.000 0.961 2 N HN 0.514 nan 8.380 nan 0.000 0.446 3 A N -0.551 122.276 122.820 0.013 0.000 2.132 3 A HA 0.149 4.469 4.320 -0.000 0.000 0.213 3 A C 0.624 178.259 177.584 0.086 0.000 1.154 3 A CA 0.226 52.287 52.037 0.039 0.000 0.753 3 A CB 0.252 19.278 19.000 0.043 0.000 0.826 3 A HN 0.167 nan 8.150 nan 0.000 0.469 4 L N -0.214 121.057 121.223 0.079 0.000 2.381 4 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 4 L C -1.048 175.886 176.870 0.107 0.000 0.997 4 L CA -0.450 54.459 54.840 0.115 0.000 0.818 4 L CB 1.897 44.016 42.059 0.101 0.000 1.310 4 L HN 0.185 nan 8.230 nan 0.000 0.416 5 I N 4.427 125.084 120.570 0.145 0.000 2.406 5 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 5 I C -0.877 175.267 176.117 0.045 0.000 0.999 5 I CA -0.936 60.442 61.300 0.130 0.000 1.124 5 I CB 2.032 40.176 38.000 0.240 0.000 1.289 5 I HN 0.171 nan 8.210 nan 0.000 0.441 6 V N 8.047 127.950 119.914 -0.019 0.000 2.350 6 V HA 0.273 4.393 4.120 -0.000 0.000 0.276 6 V C -2.156 173.756 176.094 -0.303 0.000 1.028 6 V CA -1.792 60.436 62.300 -0.120 0.000 0.860 6 V CB 1.053 32.843 31.823 -0.056 0.000 0.990 6 V HN 0.569 nan 8.190 nan 0.000 0.453 7 P HA 0.065 nan 4.420 nan 0.000 0.264 7 P C -0.538 176.416 177.300 -0.576 0.000 1.193 7 P CA 0.029 62.223 63.100 -1.510 0.000 0.763 7 P CB 0.302 30.545 31.700 -2.429 0.000 0.810 8 Q N 3.926 123.588 119.800 -0.229 0.000 2.421 8 Q HA 0.310 4.650 4.340 -0.000 0.000 0.242 8 Q C -0.536 175.565 176.000 0.169 0.000 1.024 8 Q CA 0.042 55.879 55.803 0.056 0.000 0.891 8 Q CB 0.568 29.373 28.738 0.112 0.000 1.222 8 Q HN 0.549 nan 8.270 nan 0.000 0.483 9 W N 1.564 122.727 121.300 -0.229 0.000 3.146 9 W HA 0.433 5.093 4.660 -0.000 0.000 0.319 9 W C -3.025 173.233 176.519 -0.436 0.000 1.258 9 W CA -2.479 54.575 57.345 -0.486 0.000 1.189 9 W CB -0.640 28.550 29.460 -0.450 0.000 1.412 9 W HN 0.171 nan 8.180 nan 0.000 0.567 10 P HA 0.077 nan 4.420 nan 0.000 0.235 10 P C 0.195 177.182 177.300 -0.521 0.000 1.670 10 P CA 0.115 62.980 63.100 -0.392 0.000 1.017 10 P CB -0.503 31.000 31.700 -0.329 0.000 1.945 11 L N 3.908 124.749 121.223 -0.637 0.000 2.534 11 L HA 0.179 4.519 4.340 -0.000 0.000 0.271 11 L C -1.623 174.985 176.870 -0.438 0.000 1.178 11 L CA -1.449 52.929 54.840 -0.771 0.000 0.907 11 L CB -0.474 41.206 42.059 -0.630 0.000 1.164 11 L HN 0.157 nan 8.230 nan 0.000 0.482 12 P HA 0.056 nan 4.420 nan 0.000 0.272 12 P C 0.210 177.392 177.300 -0.197 0.000 1.230 12 P CA -0.343 62.614 63.100 -0.239 0.000 0.788 12 P CB 0.700 32.284 31.700 -0.193 0.000 0.949 13 K N 1.300 121.617 120.400 -0.138 0.000 2.030 13 K HA -0.189 4.131 4.320 -0.000 0.000 0.222 13 K C 1.787 178.324 176.600 -0.105 0.000 1.056 13 K CA 2.262 58.484 56.287 -0.108 0.000 0.957 13 K CB -1.049 31.406 32.500 -0.075 0.000 0.727 13 K HN 0.697 nan 8.250 nan 0.000 0.452 14 G N 0.872 109.615 108.800 -0.094 0.000 3.379 14 G HA2 0.284 4.244 3.960 -0.000 0.000 0.253 14 G HA3 0.284 4.244 3.960 -0.000 0.000 0.253 14 G C -0.331 174.499 174.900 -0.115 0.000 1.262 14 G CA -0.275 44.776 45.100 -0.081 0.000 0.959 14 G HN -0.016 nan 8.290 nan 0.000 0.524 15 V N -0.277 119.529 119.914 -0.180 0.000 2.864 15 V HA 0.879 4.999 4.120 -0.000 0.000 0.314 15 V C -0.125 175.747 176.094 -0.369 0.000 1.073 15 V CA -0.825 61.319 62.300 -0.259 0.000 0.956 15 V CB 1.757 33.432 31.823 -0.248 0.000 1.023 15 V HN 0.376 nan 8.190 nan 0.000 0.435 16 A N 2.228 124.668 122.820 -0.634 0.000 2.515 16 A HA 1.043 5.363 4.320 -0.000 0.000 0.298 16 A C -0.653 176.330 177.584 -1.002 0.000 1.059 16 A CA -0.095 51.455 52.037 -0.813 0.000 0.698 16 A CB 1.997 20.408 19.000 -0.982 0.000 1.289 16 A HN 1.800 nan 8.150 nan 0.000 0.404 17 A N -0.105 122.370 122.820 -0.574 0.000 2.606 17 A HA 0.903 5.223 4.320 -0.000 0.000 0.293 17 A C -0.458 177.044 177.584 -0.138 0.000 1.082 17 A CA -0.047 51.803 52.037 -0.311 0.000 0.685 17 A CB 0.809 19.777 19.000 -0.053 0.000 1.284 17 A HN 2.716 nan 8.150 nan 0.000 0.408 18 C N -0.935 118.402 119.300 0.062 0.000 3.312 18 C HA 0.926 5.385 4.460 -0.000 0.000 0.332 18 C C -0.574 174.598 174.990 0.302 0.000 1.340 18 C CA -0.427 58.674 59.018 0.138 0.000 1.265 18 C CB 0.969 28.845 27.740 0.227 0.000 1.563 18 C HN 1.681 nan 8.230 nan 0.000 0.471 19 S N 0.509 116.381 115.700 0.285 0.000 2.546 19 S HA 0.880 5.350 4.470 -0.000 0.000 0.274 19 S C -0.291 174.541 174.600 0.387 0.000 1.121 19 S CA 0.298 58.724 58.200 0.376 0.000 0.887 19 S CB 1.832 65.246 63.200 0.357 0.000 1.094 19 S HN 2.033 nan 8.310 nan 0.000 0.474 20 S N 1.982 117.946 115.700 0.439 0.000 2.687 20 S HA 0.838 5.308 4.470 -0.000 0.000 0.283 20 S C 0.204 175.017 174.600 0.355 0.000 1.170 20 S CA -0.262 58.167 58.200 0.380 0.000 1.008 20 S CB 1.208 64.666 63.200 0.430 0.000 1.026 20 S HN 0.985 nan 8.310 nan 0.000 0.541 21 T N -2.225 112.466 114.554 0.230 0.000 2.883 21 T HA 0.508 4.858 4.350 -0.000 0.000 0.284 21 T C 0.709 175.414 174.700 0.008 0.000 1.041 21 T CA -1.061 61.095 62.100 0.093 0.000 1.007 21 T CB 1.189 69.996 68.868 -0.101 0.000 1.220 21 T HN 0.843 nan 8.240 nan 0.000 0.552 22 R N -0.068 120.276 120.500 -0.260 0.000 2.310 22 R HA 0.323 4.663 4.340 -0.000 0.000 0.202 22 R C 0.115 176.293 176.300 -0.203 0.000 0.933 22 R CA -0.091 55.722 56.100 -0.478 0.000 1.054 22 R CB -0.639 28.902 30.300 -1.266 0.000 0.985 22 R HN 0.582 nan 8.270 nan 0.000 0.489 23 I N 0.969 121.460 120.570 -0.132 0.000 2.440 23 I HA 0.311 4.481 4.170 -0.000 0.000 0.294 23 I C 0.858 176.962 176.117 -0.021 0.000 0.995 23 I CA 0.378 61.631 61.300 -0.079 0.000 1.306 23 I CB 1.680 39.622 38.000 -0.096 0.000 1.407 23 I HN 0.410 nan 8.210 nan 0.000 0.501 24 G N 3.536 112.326 108.800 -0.017 0.000 2.157 24 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.239 24 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.239 24 G C 0.341 175.243 174.900 0.002 0.000 0.982 24 G CA -0.120 44.977 45.100 -0.005 0.000 0.650 24 G HN 1.038 nan 8.290 nan 0.000 0.527 25 G N -1.660 107.149 108.800 0.015 0.000 2.606 25 G HA2 0.607 4.567 3.960 -0.000 0.000 0.262 25 G HA3 0.607 4.567 3.960 -0.000 0.000 0.262 25 G C 0.788 175.672 174.900 -0.027 0.000 1.394 25 G CA 0.541 45.649 45.100 0.014 0.000 1.044 25 G HN 1.020 nan 8.290 nan 0.000 0.553 26 V N -0.697 119.177 119.914 -0.067 0.000 3.502 26 V HA 0.275 4.395 4.120 -0.000 0.000 0.288 26 V C 0.944 176.862 176.094 -0.294 0.000 1.461 26 V CA 0.230 62.423 62.300 -0.178 0.000 1.029 26 V CB 0.079 31.765 31.823 -0.228 0.000 0.843 26 V HN 0.522 nan 8.190 nan 0.000 0.438 27 S N 1.412 117.040 115.700 -0.120 0.000 2.579 27 S HA 0.463 4.933 4.470 -0.000 0.000 0.275 27 S C -0.168 174.481 174.600 0.081 0.000 1.345 27 S CA -0.086 58.116 58.200 0.003 0.000 1.031 27 S CB 0.819 64.117 63.200 0.164 0.000 0.892 27 S HN 0.366 nan 8.310 nan 0.000 0.529 28 L N 1.638 122.965 121.223 0.173 0.000 2.379 28 L HA 0.395 4.735 4.340 -0.000 0.000 0.269 28 L C 0.910 177.899 176.870 0.199 0.000 1.084 28 L CA -0.610 54.326 54.840 0.160 0.000 0.802 28 L CB 1.059 43.216 42.059 0.163 0.000 1.175 28 L HN 0.589 nan 8.230 nan 0.000 0.448 29 S N 1.415 117.182 115.700 0.111 0.000 2.561 29 S HA 0.053 4.523 4.470 -0.000 0.000 0.294 29 S C -1.570 173.027 174.600 -0.006 0.000 1.294 29 S CA -0.796 57.433 58.200 0.050 0.000 1.055 29 S CB 0.490 63.703 63.200 0.022 0.000 0.819 29 S HN 0.451 nan 8.310 nan 0.000 0.503 30 P HA 0.128 nan 4.420 nan 0.000 0.245 30 P C -0.498 176.632 177.300 -0.284 0.000 1.212 30 P CA 0.631 63.558 63.100 -0.289 0.000 0.774 30 P CB -0.107 31.340 31.700 -0.423 0.000 0.999 31 Y N -0.088 120.265 120.300 0.088 0.000 2.571 31 Y HA 0.085 4.635 4.550 -0.000 0.000 0.275 31 Y C 0.565 176.627 175.900 0.271 0.000 1.179 31 Y CA -1.373 56.766 58.100 0.066 0.000 1.242 31 Y CB -0.809 37.618 38.460 -0.054 0.000 1.126 31 Y HN -0.009 nan 8.280 nan 0.000 0.524 32 D N 0.512 121.113 120.400 0.334 0.000 2.793 32 D HA -0.063 4.577 4.640 -0.000 0.000 0.230 32 D C 0.645 177.093 176.300 0.247 0.000 1.139 32 D CA 1.154 55.295 54.000 0.236 0.000 0.838 32 D CB 0.956 41.827 40.800 0.118 0.000 1.149 32 D HN 0.261 nan 8.370 nan 0.000 0.526 33 S N 0.775 116.575 115.700 0.167 0.000 3.702 33 S HA -0.278 4.192 4.470 -0.000 0.000 0.632 33 S C 0.040 174.777 174.600 0.228 0.000 2.310 33 S CA 0.140 58.415 58.200 0.124 0.000 2.959 33 S CB -1.054 62.180 63.200 0.057 0.000 0.308 33 S HN 0.669 nan 8.310 nan 0.000 1.426 34 L N 3.484 124.833 121.223 0.210 0.000 2.983 34 L HA 0.195 4.535 4.340 -0.000 0.000 0.244 34 L C 0.694 177.798 176.870 0.390 0.000 1.465 34 L CA 0.878 55.856 54.840 0.229 0.000 1.147 34 L CB -1.750 40.404 42.059 0.159 0.000 1.442 34 L HN 0.452 nan 8.230 nan 0.000 0.452 35 N N 1.463 120.341 118.700 0.296 0.000 2.430 35 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 35 N C 0.646 176.169 175.510 0.022 0.000 1.100 35 N CA -0.405 52.702 53.050 0.095 0.000 0.961 35 N CB 0.695 39.133 38.487 -0.082 0.000 1.075 35 N HN 0.518 nan 8.380 nan 0.000 0.478 36 L N 2.623 123.864 121.223 0.030 0.000 2.585 36 L HA 0.264 4.604 4.340 -0.000 0.000 0.226 36 L C 1.364 178.109 176.870 -0.210 0.000 1.113 36 L CA -0.291 54.536 54.840 -0.022 0.000 0.876 36 L CB 0.150 42.298 42.059 0.149 0.000 1.072 36 L HN 0.527 nan 8.230 nan 0.000 0.468 37 G N -0.218 108.447 108.800 -0.224 0.000 2.349 37 G HA2 0.390 4.350 3.960 -0.000 0.000 0.281 37 G HA3 0.390 4.350 3.960 -0.000 0.000 0.281 37 G C 0.697 175.385 174.900 -0.354 0.000 1.182 37 G CA 0.139 45.061 45.100 -0.297 0.000 0.899 37 G HN 0.208 nan 8.290 nan 0.000 0.455 38 A N 2.539 125.063 122.820 -0.493 0.000 2.251 38 A HA 0.185 4.505 4.320 -0.000 0.000 0.209 38 A C 0.929 178.038 177.584 -0.791 0.000 1.187 38 A CA 0.246 51.901 52.037 -0.637 0.000 0.823 38 A CB -0.009 18.552 19.000 -0.731 0.000 0.846 38 A HN 0.711 nan 8.150 nan 0.000 0.486 39 H N -1.058 117.908 119.070 -0.174 0.000 2.562 39 H HA 0.174 4.730 4.556 -0.000 0.000 0.249 39 H C 0.399 175.678 175.328 -0.083 0.000 1.195 39 H CA 0.290 56.265 56.048 -0.121 0.000 0.938 39 H CB -0.159 29.536 29.762 -0.111 0.000 1.891 39 H HN 0.598 nan 8.280 nan 0.000 0.595 40 C N -2.489 116.786 119.300 -0.043 0.000 3.255 40 C HA 0.658 5.118 4.460 -0.000 0.000 0.282 40 C C 1.675 176.724 174.990 0.098 0.000 1.441 40 C CA -0.019 59.034 59.018 0.059 0.000 1.785 40 C CB -0.398 27.404 27.740 0.103 0.000 2.583 40 C HN 0.627 nan 8.230 nan 0.000 0.615 41 G N 1.084 109.852 108.800 -0.054 0.000 2.159 41 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.227 41 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.227 41 G C -0.389 174.332 174.900 -0.297 0.000 0.986 41 G CA 0.392 45.474 45.100 -0.029 0.000 0.651 41 G HN 0.615 nan 8.290 nan 0.000 0.523 42 D N 0.221 120.164 120.400 -0.763 0.000 2.383 42 D HA 0.333 4.973 4.640 -0.000 0.000 0.248 42 D C 0.577 176.621 176.300 -0.426 0.000 1.170 42 D CA -0.665 52.760 54.000 -0.958 0.000 0.977 42 D CB 0.425 40.548 40.800 -1.128 0.000 1.120 42 D HN 0.063 nan 8.370 nan 0.000 0.481 43 N N 1.390 119.890 118.700 -0.333 0.000 2.438 43 N HA 0.023 4.762 4.740 -0.000 0.000 0.267 43 N C -1.733 173.604 175.510 -0.289 0.000 1.222 43 N CA -1.205 51.641 53.050 -0.341 0.000 0.930 43 N CB 1.201 39.293 38.487 -0.659 0.000 1.083 43 N HN 0.233 nan 8.380 nan 0.000 0.476 44 P HA -0.159 nan 4.420 nan 0.000 0.218 44 P C 0.428 177.643 177.300 -0.140 0.000 1.148 44 P CA 1.442 64.431 63.100 -0.185 0.000 0.822 44 P CB 0.429 32.039 31.700 -0.151 0.000 0.784 45 E N -0.884 119.227 120.200 -0.150 0.000 2.152 45 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 45 E C 2.148 178.761 176.600 0.022 0.000 0.983 45 E CA 0.733 57.089 56.400 -0.074 0.000 0.818 45 E CB -0.583 29.072 29.700 -0.075 0.000 0.758 45 E HN 0.574 nan 8.360 nan 0.000 0.467 46 H N 0.061 119.083 119.070 -0.080 0.000 2.357 46 H HA -0.078 4.477 4.556 -0.000 0.000 0.301 46 H C 2.342 177.617 175.328 -0.090 0.000 1.082 46 H CA 0.952 56.958 56.048 -0.071 0.000 1.342 46 H CB 0.229 29.951 29.762 -0.067 0.000 1.389 46 H HN -0.031 nan 8.280 nan 0.000 0.511 47 V N 1.269 121.181 119.914 -0.003 0.000 2.332 47 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 47 V C 2.051 178.096 176.094 -0.082 0.000 1.055 47 V CA 1.878 64.129 62.300 -0.082 0.000 1.038 47 V CB -0.448 31.273 31.823 -0.170 0.000 0.651 47 V HN 0.467 nan 8.190 nan 0.000 0.450 48 E N -0.172 119.988 120.200 -0.067 0.000 2.085 48 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 48 E C 2.256 178.813 176.600 -0.071 0.000 0.994 48 E CA 1.521 57.885 56.400 -0.060 0.000 0.801 48 E CB -0.117 29.562 29.700 -0.034 0.000 0.743 48 E HN 0.652 nan 8.360 nan 0.000 0.453 49 E N 1.276 121.453 120.200 -0.038 0.000 2.051 49 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 49 E C 1.667 178.220 176.600 -0.077 0.000 0.991 49 E CA 1.516 57.892 56.400 -0.041 0.000 0.799 49 E CB -0.102 29.595 29.700 -0.005 0.000 0.748 49 E HN 0.140 nan 8.360 nan 0.000 0.449 50 N N 0.395 119.053 118.700 -0.070 0.000 2.120 50 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 50 N C 1.839 177.244 175.510 -0.175 0.000 1.024 50 N CA 1.238 54.244 53.050 -0.072 0.000 0.852 50 N CB -0.316 38.162 38.487 -0.015 0.000 1.003 50 N HN 0.216 nan 8.380 nan 0.000 0.424 51 R N 1.120 121.450 120.500 -0.282 0.000 2.081 51 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 51 R C 2.055 177.764 176.300 -0.985 0.000 1.131 51 R CA 1.074 56.742 56.100 -0.720 0.000 0.960 51 R CB -0.068 29.869 30.300 -0.605 0.000 0.856 51 R HN 0.283 nan 8.270 nan 0.000 0.436 52 K N 0.154 120.283 120.400 -0.451 0.000 2.097 52 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 52 K C 2.191 178.700 176.600 -0.151 0.000 1.050 52 K CA 1.136 57.284 56.287 -0.232 0.000 0.938 52 K CB -0.039 32.409 32.500 -0.088 0.000 0.718 52 K HN 0.147 nan 8.250 nan 0.000 0.442 53 R N 0.566 120.981 120.500 -0.142 0.000 2.062 53 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 53 R C 2.374 178.644 176.300 -0.049 0.000 1.136 53 R CA 1.090 57.149 56.100 -0.068 0.000 0.948 53 R CB -0.500 29.772 30.300 -0.048 0.000 0.845 53 R HN 0.078 nan 8.270 nan 0.000 0.430 54 L N 0.594 121.766 121.223 -0.085 0.000 2.046 54 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 54 L C 1.916 178.831 176.870 0.076 0.000 1.077 54 L CA 1.654 56.496 54.840 0.003 0.000 0.747 54 L CB -0.433 41.657 42.059 0.052 0.000 0.896 54 L HN 0.135 nan 8.230 nan 0.000 0.432 55 F N -0.781 119.104 119.950 -0.108 0.000 2.134 55 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 55 F C 2.443 178.149 175.800 -0.158 0.000 1.097 55 F CA 0.413 58.292 58.000 -0.201 0.000 1.264 55 F CB -0.519 38.386 39.000 -0.158 0.000 1.001 55 F HN 0.270 nan 8.300 nan 0.000 0.479 56 A N 0.214 123.090 122.820 0.094 0.000 1.897 56 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 56 A C 2.328 179.928 177.584 0.027 0.000 1.181 56 A CA 1.311 53.370 52.037 0.036 0.000 0.620 56 A CB -0.988 18.025 19.000 0.023 0.000 0.821 56 A HN 0.301 nan 8.150 nan 0.000 0.443 57 A N -0.497 122.344 122.820 0.034 0.000 1.902 57 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 57 A C 2.210 179.828 177.584 0.058 0.000 1.181 57 A CA 1.774 53.836 52.037 0.041 0.000 0.623 57 A CB -1.107 17.919 19.000 0.043 0.000 0.818 57 A HN 0.787 nan 8.150 nan 0.000 0.443 58 G N -1.733 107.103 108.800 0.059 0.000 2.985 58 G HA2 0.120 4.080 3.960 -0.000 0.000 0.209 58 G HA3 0.120 4.080 3.960 -0.000 0.000 0.209 58 G C 0.482 175.459 174.900 0.128 0.000 1.165 58 G CA 0.376 45.541 45.100 0.109 0.000 0.776 58 G HN 0.455 nan 8.290 nan 0.000 0.541 59 N N -0.189 118.532 118.700 0.035 0.000 2.740 59 N HA -0.128 4.612 4.740 -0.000 0.000 0.248 59 N C 0.231 175.640 175.510 -0.169 0.000 1.062 59 N CA 0.423 53.475 53.050 0.002 0.000 0.704 59 N CB -1.206 37.340 38.487 0.099 0.000 0.968 59 N HN 0.314 nan 8.380 nan 0.000 0.547 60 L N 0.967 121.939 121.223 -0.418 0.000 2.490 60 L HA 0.046 4.386 4.340 -0.000 0.000 0.274 60 L C -0.213 176.268 176.870 -0.648 0.000 1.201 60 L CA -0.781 53.501 54.840 -0.930 0.000 0.869 60 L CB 0.029 41.530 42.059 -0.930 0.000 1.123 60 L HN 0.014 nan 8.230 nan 0.000 0.484 61 P HA -0.040 nan 4.420 nan 0.000 0.225 61 P C 0.190 177.284 177.300 -0.343 0.000 1.156 61 P CA 0.603 63.456 63.100 -0.411 0.000 0.787 61 P CB 0.525 32.011 31.700 -0.358 0.000 0.802 62 S N -2.114 113.317 115.700 -0.449 0.000 2.615 62 S HA 0.430 4.900 4.470 -0.000 0.000 0.269 62 S C -0.780 173.537 174.600 -0.472 0.000 1.161 62 S CA -1.075 56.918 58.200 -0.344 0.000 0.817 62 S CB 1.572 64.624 63.200 -0.247 0.000 1.131 62 S HN -0.179 nan 8.310 nan 0.000 0.467 63 K N 1.905 122.077 120.400 -0.379 0.000 2.382 63 K HA 0.317 4.637 4.320 -0.000 0.000 0.275 63 K C -2.275 174.011 176.600 -0.523 0.000 1.009 63 K CA -1.297 54.686 56.287 -0.508 0.000 0.970 63 K CB -0.032 32.348 32.500 -0.200 0.000 0.934 63 K HN 0.476 nan 8.250 nan 0.000 0.479 64 P HA -0.008 nan 4.420 nan 0.000 0.271 64 P C -0.368 176.584 177.300 -0.580 0.000 1.218 64 P CA -0.261 62.440 63.100 -0.664 0.000 0.780 64 P CB 0.623 31.794 31.700 -0.881 0.000 0.901 65 V N 3.437 123.125 119.914 -0.376 0.000 2.223 65 V HA 0.039 4.159 4.120 -0.000 0.000 0.249 65 V C 0.509 176.498 176.094 -0.176 0.000 1.233 65 V CA -0.427 61.743 62.300 -0.217 0.000 1.131 65 V CB -1.807 29.917 31.823 -0.165 0.000 1.298 65 V HN 0.525 nan 8.190 nan 0.000 0.498 66 W N 3.847 125.157 121.300 0.017 0.000 2.257 66 W HA 0.302 4.961 4.660 -0.000 0.000 0.337 66 W C 0.325 176.824 176.519 -0.033 0.000 1.321 66 W CA -0.351 57.003 57.345 0.015 0.000 1.267 66 W CB 0.294 29.790 29.460 0.059 0.000 1.187 66 W HN 0.331 nan 8.180 nan 0.000 0.565 67 L N 2.253 123.616 121.223 0.234 0.000 2.332 67 L HA 0.342 4.681 4.340 -0.000 0.000 0.269 67 L C 0.132 177.027 176.870 0.042 0.000 1.016 67 L CA -1.179 53.705 54.840 0.074 0.000 0.809 67 L CB 1.151 43.224 42.059 0.022 0.000 1.280 67 L HN 0.349 nan 8.230 nan 0.000 0.447 68 E N 1.823 122.017 120.200 -0.009 0.000 1.924 68 E HA 0.134 4.484 4.350 -0.000 0.000 0.261 68 E C -0.977 175.577 176.600 -0.075 0.000 1.088 68 E CA -0.276 56.094 56.400 -0.050 0.000 0.909 68 E CB 0.409 30.082 29.700 -0.045 0.000 1.112 68 E HN 0.404 nan 8.360 nan 0.000 0.425 69 Q N 1.262 120.988 119.800 -0.123 0.000 2.297 69 Q HA 0.109 4.449 4.340 -0.000 0.000 0.267 69 Q C 0.665 176.553 176.000 -0.187 0.000 1.006 69 Q CA -0.103 55.590 55.803 -0.182 0.000 0.896 69 Q CB 1.208 29.716 28.738 -0.383 0.000 1.186 69 Q HN 0.421 nan 8.270 nan 0.000 0.392 70 V N -0.988 118.854 119.914 -0.120 0.000 3.078 70 V HA 0.139 4.259 4.120 -0.000 0.000 0.344 70 V C 0.077 176.184 176.094 0.021 0.000 1.409 70 V CA -0.551 61.712 62.300 -0.062 0.000 1.146 70 V CB -0.434 31.373 31.823 -0.026 0.000 1.126 70 V HN 0.979 nan 8.190 nan 0.000 0.513 71 H N -0.100 119.004 119.070 0.056 0.000 2.820 71 H HA -0.157 4.399 4.556 -0.000 0.000 0.295 71 H C 0.956 176.242 175.328 -0.070 0.000 1.187 71 H CA 1.095 57.142 56.048 -0.001 0.000 1.144 71 H CB -1.278 28.432 29.762 -0.087 0.000 1.354 71 H HN 0.827 nan 8.280 nan 0.000 0.395 72 G N 0.105 108.926 108.800 0.036 0.000 2.857 72 G HA2 0.490 4.450 3.960 -0.000 0.000 0.217 72 G HA3 0.490 4.450 3.960 -0.000 0.000 0.217 72 G C 0.736 175.636 174.900 -0.001 0.000 1.357 72 G CA -0.131 44.969 45.100 -0.001 0.000 1.033 72 G HN 0.227 nan 8.290 nan 0.000 0.571 73 K N -0.756 119.640 120.400 -0.006 0.000 2.506 73 K HA 0.282 4.602 4.320 -0.000 0.000 0.204 73 K C -0.199 176.404 176.600 0.004 0.000 1.045 73 K CA -0.519 55.768 56.287 0.001 0.000 1.074 73 K CB 0.308 32.803 32.500 -0.008 0.000 0.842 73 K HN 0.133 nan 8.250 nan 0.000 0.514 74 N N 1.595 120.297 118.700 0.004 0.000 2.514 74 N HA 0.136 4.876 4.740 -0.000 0.000 0.277 74 N C -0.774 174.739 175.510 0.006 0.000 1.126 74 N CA -0.212 52.838 53.050 0.000 0.000 0.978 74 N CB 1.921 40.406 38.487 -0.003 0.000 1.106 74 N HN -0.061 nan 8.380 nan 0.000 0.461 75 V N 2.641 122.555 119.914 0.000 0.000 2.513 75 V HA 0.325 4.445 4.120 -0.000 0.000 0.299 75 V C -0.014 176.080 176.094 0.001 0.000 1.035 75 V CA -0.919 61.383 62.300 0.005 0.000 0.889 75 V CB 1.764 33.584 31.823 -0.006 0.000 0.988 75 V HN 0.422 nan 8.190 nan 0.000 0.440 76 L N 5.757 126.980 121.223 -0.000 0.000 2.265 76 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 76 L C 0.323 177.210 176.870 0.028 0.000 1.033 76 L CA -0.040 54.789 54.840 -0.017 0.000 0.814 76 L CB 0.922 42.919 42.059 -0.104 0.000 1.203 76 L HN 0.548 nan 8.230 nan 0.000 0.423 77 R N 6.150 126.696 120.500 0.076 0.000 2.242 77 R HA 0.289 4.629 4.340 -0.000 0.000 0.334 77 R C -0.690 175.713 176.300 0.172 0.000 1.071 77 R CA -0.390 55.807 56.100 0.161 0.000 0.922 77 R CB 0.302 30.691 30.300 0.149 0.000 1.023 77 R HN 0.645 nan 8.270 nan 0.000 0.458 78 L N 4.375 125.674 121.223 0.127 0.000 2.505 78 L HA 0.037 4.376 4.340 -0.000 0.000 0.279 78 L C 1.443 178.446 176.870 0.221 0.000 1.211 78 L CA 0.056 55.006 54.840 0.183 0.000 1.059 78 L CB -0.035 42.056 42.059 0.053 0.000 1.340 78 L HN 0.755 nan 8.230 nan 0.000 0.447 79 T N -2.431 112.301 114.554 0.298 0.000 3.044 79 T HA 0.340 4.690 4.350 -0.000 0.000 0.250 79 T C 0.770 175.454 174.700 -0.027 0.000 1.081 79 T CA 0.215 62.377 62.100 0.103 0.000 1.040 79 T CB 0.660 69.570 68.868 0.072 0.000 0.962 79 T HN 0.603 nan 8.240 nan 0.000 0.506 80 G N 0.569 109.286 108.800 -0.138 0.000 2.146 80 G HA2 0.222 4.182 3.960 -0.000 0.000 0.261 80 G HA3 0.222 4.182 3.960 -0.000 0.000 0.261 80 G C -0.042 174.431 174.900 -0.710 0.000 1.745 80 G CA -0.468 44.456 45.100 -0.293 0.000 0.905 80 G HN 0.002 nan 8.290 nan 0.000 0.746 81 E N 0.174 120.209 120.200 -0.275 0.000 2.276 81 E HA -0.227 4.122 4.350 -0.000 0.000 0.226 81 E C -1.196 175.221 176.600 -0.305 0.000 1.090 81 E CA 1.849 58.173 56.400 -0.127 0.000 0.930 81 E CB -0.600 29.082 29.700 -0.030 0.000 0.791 81 E HN 0.381 nan 8.360 nan 0.000 0.467 82 P HA 0.027 nan 4.420 nan 0.000 0.263 82 P C -1.184 175.894 177.300 -0.370 0.000 1.601 82 P CA 0.468 63.416 63.100 -0.253 0.000 1.161 82 P CB -0.345 31.252 31.700 -0.172 0.000 1.730 83 Y N 0.678 120.984 120.300 0.009 0.000 2.419 83 Y HA 0.478 5.028 4.550 -0.000 0.000 0.328 83 Y C 1.620 177.527 175.900 0.011 0.000 1.162 83 Y CA -0.831 57.275 58.100 0.011 0.000 1.174 83 Y CB 1.150 39.618 38.460 0.015 0.000 1.228 83 Y HN 0.240 nan 8.280 nan 0.000 0.473 84 A N 1.139 124.059 122.820 0.167 0.000 2.123 84 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 84 A C 0.509 178.147 177.584 0.089 0.000 1.152 84 A CA 1.094 53.187 52.037 0.094 0.000 0.728 84 A CB 0.009 19.049 19.000 0.065 0.000 0.814 84 A HN 0.467 nan 8.150 nan 0.000 0.464 85 S N -1.635 114.134 115.700 0.115 0.000 2.604 85 S HA 0.326 4.796 4.470 -0.000 0.000 0.296 85 S C -0.799 173.822 174.600 0.035 0.000 1.097 85 S CA -0.629 57.610 58.200 0.064 0.000 0.883 85 S CB 0.641 63.864 63.200 0.038 0.000 1.081 85 S HN 0.227 nan 8.310 nan 0.000 0.448 86 K N 2.062 122.465 120.400 0.005 0.000 2.498 86 K HA 0.212 4.532 4.320 -0.000 0.000 0.207 86 K C 0.499 177.078 176.600 -0.036 0.000 1.033 86 K CA -0.298 55.959 56.287 -0.051 0.000 1.138 86 K CB 0.375 32.850 32.500 -0.042 0.000 0.860 86 K HN 0.417 nan 8.250 nan 0.000 0.490 87 R N 1.934 122.421 120.500 -0.021 0.000 2.609 87 R HA 0.205 4.545 4.340 -0.000 0.000 0.271 87 R C -1.030 175.257 176.300 -0.021 0.000 1.403 87 R CA 0.032 56.119 56.100 -0.022 0.000 1.138 87 R CB 0.001 30.292 30.300 -0.015 0.000 1.142 87 R HN 0.139 nan 8.270 nan 0.000 0.559 88 A N 2.124 124.930 122.820 -0.024 0.000 2.602 88 A HA 0.319 4.638 4.320 -0.000 0.000 0.290 88 A C -0.824 176.761 177.584 0.002 0.000 1.114 88 A CA -0.797 51.233 52.037 -0.011 0.000 0.683 88 A CB 1.598 20.589 19.000 -0.016 0.000 1.281 88 A HN 0.625 nan 8.150 nan 0.000 0.416 89 D N -0.193 120.226 120.400 0.032 0.000 2.513 89 D HA 0.475 5.115 4.640 -0.000 0.000 0.222 89 D C 0.016 176.385 176.300 0.115 0.000 1.210 89 D CA 1.080 55.131 54.000 0.085 0.000 0.825 89 D CB 1.172 42.039 40.800 0.112 0.000 1.037 89 D HN 0.851 nan 8.370 nan 0.000 0.506 90 A N 0.550 123.417 122.820 0.078 0.000 2.612 90 A HA 0.611 4.931 4.320 -0.000 0.000 0.293 90 A C -0.898 176.722 177.584 0.060 0.000 1.075 90 A CA -0.540 51.555 52.037 0.096 0.000 0.680 90 A CB 1.649 20.707 19.000 0.097 0.000 1.279 90 A HN -0.004 nan 8.150 nan 0.000 0.411 91 S N -0.037 115.709 115.700 0.076 0.000 2.569 91 S HA 0.809 5.279 4.470 -0.000 0.000 0.280 91 S C -1.130 173.531 174.600 0.102 0.000 1.111 91 S CA -0.604 57.627 58.200 0.052 0.000 0.887 91 S CB 1.548 64.745 63.200 -0.004 0.000 1.095 91 S HN 1.803 nan 8.310 nan 0.000 0.476 92 Y N 0.919 121.179 120.300 -0.066 0.000 2.477 92 Y HA 0.749 5.299 4.550 -0.000 0.000 0.347 92 Y C -0.706 175.133 175.900 -0.102 0.000 0.981 92 Y CA -0.305 57.718 58.100 -0.127 0.000 1.033 92 Y CB 2.101 40.433 38.460 -0.213 0.000 1.245 92 Y HN 1.034 nan 8.280 nan 0.000 0.455 93 S N 3.050 118.145 115.700 -1.008 0.000 2.541 93 S HA 0.415 4.885 4.470 -0.000 0.000 0.271 93 S C -1.182 172.910 174.600 -0.847 0.000 1.133 93 S CA -0.521 57.253 58.200 -0.710 0.000 0.876 93 S CB 0.808 63.845 63.200 -0.272 0.000 1.105 93 S HN 0.878 nan 8.310 nan 0.000 0.470 94 N N 0.853 119.272 118.700 -0.468 0.000 2.240 94 N HA 0.197 4.937 4.740 -0.000 0.000 0.240 94 N C -0.876 174.566 175.510 -0.113 0.000 1.277 94 N CA -0.292 52.601 53.050 -0.262 0.000 0.873 94 N CB 0.773 39.184 38.487 -0.127 0.000 1.222 94 N HN 0.354 nan 8.380 nan 0.000 0.507 95 T N 2.068 116.562 114.554 -0.100 0.000 2.770 95 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 95 T C -2.796 171.893 174.700 -0.018 0.000 0.988 95 T CA -1.304 60.770 62.100 -0.043 0.000 0.957 95 T CB 1.940 70.791 68.868 -0.029 0.000 0.930 95 T HN -0.040 nan 8.240 nan 0.000 0.443 96 P HA 0.228 nan 4.420 nan 0.000 0.266 96 P C 1.144 178.462 177.300 0.031 0.000 1.195 96 P CA 0.943 64.061 63.100 0.031 0.000 0.768 96 P CB 0.368 32.082 31.700 0.022 0.000 0.838 97 G N 1.530 110.372 108.800 0.070 0.000 2.253 97 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.251 97 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.251 97 G C 0.315 175.178 174.900 -0.063 0.000 0.998 97 G CA 0.146 45.241 45.100 -0.008 0.000 0.621 97 G HN 0.606 nan 8.290 nan 0.000 0.524 98 T N 1.450 115.998 114.554 -0.009 0.000 2.794 98 T HA 0.507 4.857 4.350 -0.000 0.000 0.296 98 T C 0.272 174.978 174.700 0.010 0.000 0.949 98 T CA -0.052 62.030 62.100 -0.029 0.000 1.101 98 T CB 2.241 71.101 68.868 -0.015 0.000 0.905 98 T HN 0.460 nan 8.240 nan 0.000 0.516 99 V N 3.744 123.614 119.914 -0.073 0.000 2.370 99 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 99 V C 0.395 176.487 176.094 -0.003 0.000 1.029 99 V CA -0.908 61.385 62.300 -0.013 0.000 0.870 99 V CB 0.859 32.538 31.823 -0.240 0.000 0.984 99 V HN 1.029 nan 8.190 nan 0.000 0.451 100 C N 4.682 124.043 119.300 0.102 0.000 2.463 100 C HA 0.886 5.346 4.460 -0.000 0.000 0.380 100 C C 0.663 175.682 174.990 0.049 0.000 1.264 100 C CA -0.227 58.823 59.018 0.053 0.000 2.161 100 C CB 0.172 27.973 27.740 0.100 0.000 2.515 100 C HN 1.053 nan 8.230 nan 0.000 0.565 101 A N 2.225 125.002 122.820 -0.071 0.000 2.589 101 A HA 0.831 5.151 4.320 -0.000 0.000 0.296 101 A C -0.977 176.553 177.584 -0.091 0.000 1.062 101 A CA -0.400 51.504 52.037 -0.222 0.000 0.686 101 A CB 1.131 19.789 19.000 -0.569 0.000 1.282 101 A HN 1.564 nan 8.150 nan 0.000 0.404 102 V N -0.827 119.050 119.914 -0.062 0.000 2.841 102 V HA 0.857 4.977 4.120 -0.000 0.000 0.310 102 V C -0.389 175.765 176.094 0.100 0.000 1.090 102 V CA -0.737 61.608 62.300 0.075 0.000 0.930 102 V CB 1.701 33.598 31.823 0.123 0.000 1.014 102 V HN 1.188 nan 8.190 nan 0.000 0.425 103 M N 4.686 124.337 119.600 0.085 0.000 2.268 103 M HA 0.805 5.285 4.480 -0.000 0.000 0.344 103 M C -0.253 176.043 176.300 -0.006 0.000 1.106 103 M CA 0.169 55.497 55.300 0.047 0.000 1.010 103 M CB 1.671 34.241 32.600 -0.050 0.000 1.649 103 M HN 1.210 nan 8.290 nan 0.000 0.443 104 T N 1.412 116.010 114.554 0.074 0.000 2.816 104 T HA 0.888 5.238 4.350 -0.000 0.000 0.299 104 T C -0.751 174.029 174.700 0.133 0.000 1.230 104 T CA -0.407 61.758 62.100 0.109 0.000 1.007 104 T CB 1.900 70.850 68.868 0.137 0.000 1.289 104 T HN 0.837 nan 8.240 nan 0.000 0.508 105 A N 0.658 123.562 122.820 0.139 0.000 3.367 105 A HA 0.636 4.956 4.320 -0.000 0.000 0.208 105 A C 0.091 177.779 177.584 0.173 0.000 1.043 105 A CA -0.104 52.051 52.037 0.196 0.000 1.079 105 A CB -0.605 18.525 19.000 0.217 0.000 1.314 105 A HN 0.768 nan 8.150 nan 0.000 0.668 106 D N -1.784 118.664 120.400 0.079 0.000 2.663 106 D HA -0.119 4.521 4.640 -0.000 0.000 0.229 106 D C 0.284 176.517 176.300 -0.112 0.000 0.497 106 D CA 0.941 54.933 54.000 -0.013 0.000 0.890 106 D CB -1.273 39.555 40.800 0.047 0.000 1.523 106 D HN 0.493 nan 8.370 nan 0.000 0.688 107 C N 1.854 121.147 119.300 -0.011 0.000 2.703 107 C HA 0.410 4.870 4.460 -0.000 0.000 0.411 107 C C 0.863 175.810 174.990 -0.071 0.000 1.290 107 C CA -0.455 58.547 59.018 -0.027 0.000 2.054 107 C CB -0.379 27.441 27.740 0.133 0.000 2.732 107 C HN 0.375 nan 8.230 nan 0.000 0.650 108 L N 6.627 127.772 121.223 -0.129 0.000 2.369 108 L HA 0.380 4.719 4.340 -0.000 0.000 0.279 108 L C -2.013 174.832 176.870 -0.041 0.000 1.108 108 L CA -1.004 53.756 54.840 -0.133 0.000 0.852 108 L CB 0.383 42.333 42.059 -0.183 0.000 1.169 108 L HN 0.487 nan 8.230 nan 0.000 0.452 109 P HA 0.280 nan 4.420 nan 0.000 0.300 109 P C -1.490 175.825 177.300 0.024 0.000 1.326 109 P CA -0.404 62.735 63.100 0.063 0.000 0.844 109 P CB 1.872 33.629 31.700 0.094 0.000 0.992 110 V N 4.844 124.805 119.914 0.079 0.000 2.531 110 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 110 V C 0.308 176.459 176.094 0.095 0.000 1.034 110 V CA -0.671 61.620 62.300 -0.016 0.000 0.865 110 V CB 1.849 33.613 31.823 -0.098 0.000 0.995 110 V HN 0.397 nan 8.190 nan 0.000 0.424 111 L N 4.875 126.141 121.223 0.071 0.000 2.325 111 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 111 L C -0.961 176.047 176.870 0.229 0.000 1.023 111 L CA -0.269 54.732 54.840 0.268 0.000 0.811 111 L CB 1.644 43.851 42.059 0.247 0.000 1.249 111 L HN 0.480 nan 8.230 nan 0.000 0.431 112 F N 1.025 121.262 119.950 0.477 0.000 2.603 112 F HA 0.729 5.255 4.527 -0.000 0.000 0.317 112 F C -0.065 176.017 175.800 0.471 0.000 1.066 112 F CA -0.735 57.550 58.000 0.474 0.000 0.941 112 F CB 2.181 41.416 39.000 0.392 0.000 1.291 112 F HN 0.612 nan 8.300 nan 0.000 0.472 113 C N 0.440 120.052 119.300 0.520 0.000 3.289 113 C HA 0.555 5.015 4.460 -0.000 0.000 0.354 113 C C -1.618 173.496 174.990 0.207 0.000 1.201 113 C CA -1.236 57.995 59.018 0.355 0.000 1.199 113 C CB 0.874 28.660 27.740 0.076 0.000 1.511 113 C HN 0.902 nan 8.230 nan 0.000 0.506 114 N N 1.323 120.167 118.700 0.240 0.000 2.476 114 N HA 0.420 5.160 4.740 -0.000 0.000 0.275 114 N C 0.599 176.136 175.510 0.045 0.000 1.190 114 N CA -0.733 52.401 53.050 0.140 0.000 0.977 114 N CB 0.658 39.277 38.487 0.219 0.000 1.200 114 N HN 0.856 nan 8.380 nan 0.000 0.515 115 R N -0.296 120.223 120.500 0.032 0.000 2.120 115 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 115 R C 0.820 177.107 176.300 -0.021 0.000 1.123 115 R CA 1.105 57.197 56.100 -0.013 0.000 0.975 115 R CB -0.031 30.274 30.300 0.008 0.000 0.866 115 R HN 0.615 nan 8.270 nan 0.000 0.446 116 E N -0.249 119.959 120.200 0.013 0.000 2.482 116 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 116 E C 0.903 177.500 176.600 -0.005 0.000 1.047 116 E CA 0.755 57.159 56.400 0.007 0.000 0.869 116 E CB 0.071 29.789 29.700 0.031 0.000 0.836 116 E HN 0.483 nan 8.360 nan 0.000 0.520 117 G N 1.978 110.773 108.800 -0.009 0.000 2.314 117 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.292 117 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.292 117 G C 0.749 175.646 174.900 -0.005 0.000 1.059 117 G CA 0.983 46.066 45.100 -0.030 0.000 0.982 117 G HN 0.370 nan 8.290 nan 0.000 0.505 118 T N -3.980 110.593 114.554 0.033 0.000 3.016 118 T HA 0.489 4.839 4.350 -0.000 0.000 0.271 118 T C 0.305 175.015 174.700 0.017 0.000 0.968 118 T CA 0.636 62.751 62.100 0.025 0.000 0.891 118 T CB 0.827 69.719 68.868 0.040 0.000 1.149 118 T HN 0.547 nan 8.240 nan 0.000 0.524 119 E N 1.074 121.312 120.200 0.064 0.000 2.308 119 E HA 0.612 4.962 4.350 -0.000 0.000 0.275 119 E C -1.236 175.415 176.600 0.084 0.000 0.890 119 E CA -1.187 55.196 56.400 -0.028 0.000 0.754 119 E CB 3.181 32.925 29.700 0.075 0.000 1.207 119 E HN 0.262 nan 8.360 nan 0.000 0.426 120 V N -1.650 118.182 119.914 -0.137 0.000 3.130 120 V HA 1.036 5.156 4.120 -0.000 0.000 0.310 120 V C -1.042 175.091 176.094 0.065 0.000 1.158 120 V CA -0.745 61.629 62.300 0.124 0.000 1.029 120 V CB 1.689 33.565 31.823 0.089 0.000 1.057 120 V HN 0.911 nan 8.190 nan 0.000 0.436 121 A N 0.848 123.895 122.820 0.378 0.000 2.597 121 A HA 1.042 5.362 4.320 -0.000 0.000 0.292 121 A C -0.677 177.211 177.584 0.508 0.000 1.057 121 A CA -0.272 51.974 52.037 0.348 0.000 0.674 121 A CB 1.288 20.503 19.000 0.357 0.000 1.278 121 A HN 2.675 nan 8.150 nan 0.000 0.416 122 A N -0.021 123.024 122.820 0.374 0.000 2.422 122 A HA 0.963 5.283 4.320 -0.000 0.000 0.302 122 A C -0.330 177.454 177.584 0.335 0.000 1.041 122 A CA 0.096 52.361 52.037 0.380 0.000 0.708 122 A CB 1.349 20.486 19.000 0.227 0.000 1.257 122 A HN 2.553 nan 8.150 nan 0.000 0.414 123 A N 1.245 124.300 122.820 0.392 0.000 2.371 123 A HA 0.676 4.996 4.320 -0.000 0.000 0.311 123 A C -0.949 176.781 177.584 0.244 0.000 1.068 123 A CA -0.523 51.700 52.037 0.310 0.000 0.744 123 A CB 0.786 20.023 19.000 0.395 0.000 1.239 123 A HN 1.370 nan 8.150 nan 0.000 0.435 124 H N 1.632 120.761 119.070 0.099 0.000 2.640 124 H HA 0.636 5.192 4.556 -0.000 0.000 0.297 124 H C -0.196 175.167 175.328 0.059 0.000 1.073 124 H CA 0.070 56.148 56.048 0.051 0.000 1.305 124 H CB 1.025 30.783 29.762 -0.007 0.000 1.404 124 H HN 0.686 nan 8.280 nan 0.000 0.459 125 A N 5.063 127.719 122.820 -0.273 0.000 2.938 125 A HA 0.520 4.839 4.320 -0.000 0.000 0.344 125 A C 0.817 178.270 177.584 -0.219 0.000 1.142 125 A CA -0.153 51.755 52.037 -0.214 0.000 0.841 125 A CB -0.338 18.648 19.000 -0.023 0.000 1.083 125 A HN 0.903 nan 8.150 nan 0.000 0.479 126 G N 0.446 109.040 108.800 -0.343 0.000 2.653 126 G HA2 0.281 4.241 3.960 -0.000 0.000 0.265 126 G HA3 0.281 4.241 3.960 -0.000 0.000 0.265 126 G C 1.037 175.986 174.900 0.082 0.000 1.237 126 G CA 0.017 45.079 45.100 -0.063 0.000 0.946 126 G HN 0.952 nan 8.290 nan 0.000 0.522 127 W N 0.049 121.446 121.300 0.161 0.000 2.338 127 W HA -0.136 4.524 4.660 -0.000 0.000 0.304 127 W C 1.880 178.526 176.519 0.213 0.000 1.212 127 W CA 0.849 58.397 57.345 0.338 0.000 1.264 127 W CB -0.507 29.235 29.460 0.471 0.000 1.142 127 W HN 0.524 nan 8.180 nan 0.000 0.512 128 R N 0.811 120.789 120.500 -0.870 0.000 2.070 128 R HA -0.079 4.261 4.340 -0.000 0.000 0.233 128 R C 2.943 179.031 176.300 -0.353 0.000 1.137 128 R CA 2.000 57.541 56.100 -0.931 0.000 0.945 128 R CB -1.211 28.450 30.300 -1.066 0.000 0.845 128 R HN 0.353 nan 8.270 nan 0.000 0.430 129 G N 1.181 109.863 108.800 -0.197 0.000 2.422 129 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 129 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 129 G C 1.339 176.220 174.900 -0.031 0.000 1.146 129 G CA 0.311 45.359 45.100 -0.087 0.000 0.769 129 G HN 0.149 nan 8.290 nan 0.000 0.547 130 L N 0.547 121.794 121.223 0.040 0.000 2.027 130 L HA 0.008 4.348 4.340 -0.000 0.000 0.206 130 L C 2.764 179.710 176.870 0.126 0.000 1.074 130 L CA 1.806 56.739 54.840 0.155 0.000 0.745 130 L CB -0.977 41.269 42.059 0.311 0.000 0.898 130 L HN 0.262 nan 8.230 nan 0.000 0.433 131 C N -0.160 119.104 119.300 -0.060 0.000 2.425 131 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 131 C C 2.692 177.553 174.990 -0.215 0.000 1.280 131 C CA 0.798 59.537 59.018 -0.465 0.000 1.744 131 C CB -0.890 26.302 27.740 -0.913 0.000 1.989 131 C HN 0.586 nan 8.230 nan 0.000 0.491 132 E N -0.392 119.717 120.200 -0.151 0.000 2.208 132 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 132 E C 1.661 178.235 176.600 -0.043 0.000 0.988 132 E CA 1.219 57.560 56.400 -0.098 0.000 0.828 132 E CB -0.314 29.328 29.700 -0.096 0.000 0.763 132 E HN 0.809 nan 8.360 nan 0.000 0.478 133 G N 0.658 109.451 108.800 -0.011 0.000 2.157 133 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.118 133 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.118 133 G C 0.788 175.707 174.900 0.031 0.000 1.032 133 G CA 0.282 45.393 45.100 0.019 0.000 0.697 133 G HN 0.220 nan 8.290 nan 0.000 0.495 134 V N 0.652 120.589 119.914 0.037 0.000 2.407 134 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 134 V C 2.645 178.790 176.094 0.084 0.000 1.055 134 V CA 2.738 65.068 62.300 0.050 0.000 1.049 134 V CB -0.269 31.583 31.823 0.050 0.000 0.662 134 V HN 0.528 nan 8.190 nan 0.000 0.455 135 L N -0.503 120.797 121.223 0.128 0.000 2.056 135 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 135 L C 2.592 179.535 176.870 0.121 0.000 1.078 135 L CA 1.913 56.877 54.840 0.206 0.000 0.749 135 L CB -0.715 41.494 42.059 0.250 0.000 0.901 135 L HN 0.323 nan 8.230 nan 0.000 0.433 136 E N 0.023 120.274 120.200 0.084 0.000 2.077 136 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 136 E C 2.196 178.807 176.600 0.017 0.000 0.989 136 E CA 0.990 57.420 56.400 0.050 0.000 0.800 136 E CB -0.057 29.668 29.700 0.040 0.000 0.746 136 E HN 0.305 nan 8.360 nan 0.000 0.452 137 E N -0.005 120.201 120.200 0.011 0.000 2.077 137 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 137 E C 2.192 178.773 176.600 -0.033 0.000 0.989 137 E CA 1.353 57.747 56.400 -0.010 0.000 0.800 137 E CB -0.472 29.225 29.700 -0.006 0.000 0.746 137 E HN 0.275 nan 8.360 nan 0.000 0.452 138 T N 1.236 115.759 114.554 -0.052 0.000 2.746 138 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 138 T C 2.170 176.818 174.700 -0.087 0.000 1.039 138 T CA 1.216 63.242 62.100 -0.124 0.000 1.142 138 T CB -0.277 68.413 68.868 -0.297 0.000 0.866 138 T HN -0.030 nan 8.240 nan 0.000 0.444 139 V N 2.368 122.208 119.914 -0.124 0.000 2.332 139 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 139 V C 3.034 179.169 176.094 0.068 0.000 1.055 139 V CA 2.213 64.478 62.300 -0.058 0.000 1.038 139 V CB -1.378 30.423 31.823 -0.037 0.000 0.651 139 V HN 0.759 nan 8.190 nan 0.000 0.450 140 T N -3.161 111.402 114.554 0.015 0.000 2.929 140 T HA -0.222 4.127 4.350 -0.000 0.000 0.271 140 T C 1.734 176.406 174.700 -0.046 0.000 1.085 140 T CA 1.643 63.742 62.100 -0.002 0.000 1.125 140 T CB -0.999 67.857 68.868 -0.021 0.000 0.874 140 T HN 0.495 nan 8.240 nan 0.000 0.494 141 C N 0.224 119.460 119.300 -0.107 0.000 2.448 141 C HA 0.344 4.804 4.460 -0.000 0.000 0.280 141 C C 0.933 175.576 174.990 -0.578 0.000 1.398 141 C CA -0.884 57.898 59.018 -0.393 0.000 1.774 141 C CB -1.701 25.692 27.740 -0.578 0.000 1.888 141 C HN 0.521 nan 8.230 nan 0.000 0.519 142 F N 0.328 120.078 119.950 -0.334 0.000 2.471 142 F HA 0.334 4.861 4.527 -0.000 0.000 0.353 142 F C 1.359 177.106 175.800 -0.090 0.000 1.113 142 F CA 0.135 58.047 58.000 -0.146 0.000 1.262 142 F CB 0.691 39.697 39.000 0.010 0.000 1.146 142 F HN 0.083 nan 8.300 nan 0.000 0.578 143 A N 1.424 124.322 122.820 0.130 0.000 2.021 143 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 143 A C 0.967 178.628 177.584 0.128 0.000 1.163 143 A CA 0.447 52.538 52.037 0.090 0.000 0.676 143 A CB -0.342 18.704 19.000 0.076 0.000 0.818 143 A HN 0.677 nan 8.150 nan 0.000 0.453 144 D N 0.575 121.099 120.400 0.207 0.000 2.360 144 D HA 0.189 4.829 4.640 -0.000 0.000 0.242 144 D C -0.194 176.175 176.300 0.114 0.000 1.184 144 D CA 0.117 54.214 54.000 0.161 0.000 0.930 144 D CB 0.535 41.456 40.800 0.201 0.000 1.161 144 D HN 0.205 nan 8.370 nan 0.000 0.447 145 K N 2.150 122.593 120.400 0.071 0.000 2.237 145 K HA 0.127 4.447 4.320 -0.000 0.000 0.270 145 K C -1.590 175.021 176.600 0.018 0.000 1.015 145 K CA -1.267 55.045 56.287 0.041 0.000 0.949 145 K CB 0.687 33.206 32.500 0.033 0.000 0.976 145 K HN 0.169 nan 8.250 nan 0.000 0.472 146 P HA -0.296 nan 4.420 nan 0.000 0.216 146 P C 0.884 178.168 177.300 -0.027 0.000 1.154 146 P CA 1.512 64.595 63.100 -0.029 0.000 0.865 146 P CB 0.092 31.782 31.700 -0.017 0.000 0.789 147 E N -1.101 119.089 120.200 -0.017 0.000 2.265 147 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 147 E C 1.044 177.662 176.600 0.029 0.000 0.996 147 E CA 0.992 57.377 56.400 -0.024 0.000 0.832 147 E CB -0.804 28.888 29.700 -0.013 0.000 0.756 147 E HN 0.226 nan 8.360 nan 0.000 0.491 148 N N 0.455 119.181 118.700 0.043 0.000 2.270 148 N HA 0.201 4.941 4.740 -0.000 0.000 0.198 148 N C -0.314 175.236 175.510 0.068 0.000 1.117 148 N CA 0.218 53.314 53.050 0.076 0.000 0.845 148 N CB 0.577 39.104 38.487 0.067 0.000 0.980 148 N HN 0.255 nan 8.380 nan 0.000 0.486 149 I N 2.128 122.714 120.570 0.026 0.000 2.336 149 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 149 I C 0.313 176.498 176.117 0.113 0.000 0.991 149 I CA -0.896 60.394 61.300 -0.017 0.000 1.227 149 I CB 1.302 39.166 38.000 -0.227 0.000 1.366 149 I HN -0.100 nan 8.210 nan 0.000 0.466 150 I N 3.415 124.094 120.570 0.183 0.000 2.607 150 I HA 0.946 5.116 4.170 -0.000 0.000 0.305 150 I C -0.442 175.928 176.117 0.422 0.000 0.995 150 I CA -0.461 61.040 61.300 0.335 0.000 1.148 150 I CB 1.972 40.199 38.000 0.378 0.000 1.323 150 I HN 0.572 nan 8.210 nan 0.000 0.461 151 A N 5.304 128.394 122.820 0.450 0.000 2.475 151 A HA 0.649 4.969 4.320 -0.000 0.000 0.301 151 A C -1.743 176.039 177.584 0.331 0.000 1.059 151 A CA -0.504 51.681 52.037 0.246 0.000 0.710 151 A CB 1.710 20.561 19.000 -0.248 0.000 1.288 151 A HN 0.958 nan 8.150 nan 0.000 0.408 152 W N 4.340 125.494 121.300 -0.243 0.000 2.600 152 W HA 0.587 5.247 4.660 -0.000 0.000 0.325 152 W C -2.339 173.986 176.519 -0.324 0.000 1.034 152 W CA -0.947 56.134 57.345 -0.440 0.000 1.226 152 W CB 0.854 29.564 29.460 -1.250 0.000 1.379 152 W HN 0.569 nan 8.180 nan 0.000 0.466 153 L N 6.858 127.641 121.223 -0.735 0.000 2.278 153 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 153 L C 1.176 177.313 176.870 -1.223 0.000 1.072 153 L CA -0.278 54.158 54.840 -0.673 0.000 0.819 153 L CB 0.453 42.318 42.059 -0.323 0.000 1.176 153 L HN 0.576 nan 8.230 nan 0.000 0.435 154 G N 3.699 112.004 108.800 -0.825 0.000 2.580 154 G HA2 0.413 4.373 3.960 -0.000 0.000 0.278 154 G HA3 0.413 4.373 3.960 -0.000 0.000 0.278 154 G C -2.620 172.103 174.900 -0.295 0.000 1.212 154 G CA -1.341 43.414 45.100 -0.575 0.000 0.939 154 G HN 0.361 nan 8.290 nan 0.000 0.513 155 P HA 0.334 nan 4.420 nan 0.000 0.262 155 P C -0.204 176.920 177.300 -0.294 0.000 1.199 155 P CA 0.515 63.395 63.100 -0.368 0.000 0.763 155 P CB 0.982 32.167 31.700 -0.859 0.000 0.790 156 A N 4.102 126.816 122.820 -0.177 0.000 2.552 156 A HA 0.607 4.927 4.320 -0.000 0.000 0.288 156 A C -0.781 176.671 177.584 -0.219 0.000 1.193 156 A CA -0.935 50.956 52.037 -0.245 0.000 0.713 156 A CB 0.809 19.569 19.000 -0.400 0.000 1.305 156 A HN 0.534 nan 8.150 nan 0.000 0.424 157 I N 1.628 122.020 120.570 -0.298 0.000 2.517 157 I HA 0.438 4.608 4.170 -0.000 0.000 0.285 157 I C 0.919 176.898 176.117 -0.229 0.000 1.106 157 I CA 0.123 61.291 61.300 -0.219 0.000 1.402 157 I CB 0.334 38.140 38.000 -0.324 0.000 1.399 157 I HN 0.739 nan 8.210 nan 0.000 0.535 158 G N 7.530 116.320 108.800 -0.017 0.000 2.634 158 G HA2 0.214 4.174 3.960 -0.000 0.000 0.255 158 G HA3 0.214 4.174 3.960 -0.000 0.000 0.255 158 G C -1.608 173.318 174.900 0.043 0.000 1.205 158 G CA -0.863 44.282 45.100 0.075 0.000 0.884 158 G HN 0.621 nan 8.290 nan 0.000 0.549 159 P HA -0.059 nan 4.420 nan 0.000 0.228 159 P C 1.309 178.594 177.300 -0.024 0.000 1.151 159 P CA 1.332 64.435 63.100 0.006 0.000 0.770 159 P CB 0.309 32.006 31.700 -0.004 0.000 0.786 160 A N -0.314 122.501 122.820 -0.007 0.000 2.132 160 A HA 0.405 4.725 4.320 -0.000 0.000 0.213 160 A C 2.070 179.600 177.584 -0.091 0.000 1.154 160 A CA 1.087 53.103 52.037 -0.035 0.000 0.753 160 A CB -0.464 18.542 19.000 0.010 0.000 0.826 160 A HN 0.248 nan 8.150 nan 0.000 0.469 161 A N -2.134 120.627 122.820 -0.097 0.000 2.498 161 A HA 0.422 4.742 4.320 -0.000 0.000 0.238 161 A C 0.223 177.671 177.584 -0.227 0.000 1.225 161 A CA -0.224 51.653 52.037 -0.267 0.000 0.978 161 A CB 0.049 18.838 19.000 -0.352 0.000 1.142 161 A HN 0.334 nan 8.150 nan 0.000 0.552 162 F N 2.853 122.644 119.950 -0.265 0.000 2.619 162 F HA 0.331 4.858 4.527 -0.000 0.000 0.350 162 F C 0.435 176.122 175.800 -0.188 0.000 1.259 162 F CA -1.377 56.494 58.000 -0.216 0.000 1.204 162 F CB -0.733 38.158 39.000 -0.180 0.000 1.556 162 F HN 0.365 nan 8.300 nan 0.000 0.650 163 E N 4.134 124.277 120.200 -0.096 0.000 2.289 163 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 163 E C -1.112 175.345 176.600 -0.239 0.000 1.032 163 E CA -0.429 55.859 56.400 -0.188 0.000 0.854 163 E CB 1.045 30.667 29.700 -0.131 0.000 1.046 163 E HN 0.400 nan 8.360 nan 0.000 0.409 164 V N 1.061 120.818 119.914 -0.262 0.000 3.078 164 V HA 0.817 4.937 4.120 -0.000 0.000 0.311 164 V C 0.306 176.331 176.094 -0.114 0.000 1.138 164 V CA -0.540 61.586 62.300 -0.291 0.000 1.007 164 V CB 1.408 32.907 31.823 -0.539 0.000 1.045 164 V HN 0.701 nan 8.190 nan 0.000 0.432 165 G N 0.887 109.604 108.800 -0.138 0.000 2.562 165 G HA2 0.544 4.504 3.960 -0.000 0.000 0.275 165 G HA3 0.544 4.504 3.960 -0.000 0.000 0.275 165 G C -1.190 173.700 174.900 -0.016 0.000 1.196 165 G CA -0.852 44.215 45.100 -0.055 0.000 0.908 165 G HN 0.721 nan 8.290 nan 0.000 0.524 166 P HA -0.145 nan 4.420 nan 0.000 0.219 166 P C 1.404 178.625 177.300 -0.132 0.000 1.146 166 P CA 1.291 64.442 63.100 0.084 0.000 0.808 166 P CB 0.192 31.983 31.700 0.151 0.000 0.779 167 E N 0.506 120.633 120.200 -0.121 0.000 2.204 167 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 167 E C 1.871 178.339 176.600 -0.220 0.000 0.989 167 E CA 1.003 57.324 56.400 -0.131 0.000 0.824 167 E CB -1.416 28.243 29.700 -0.068 0.000 0.756 167 E HN 0.121 nan 8.360 nan 0.000 0.477 168 V N 1.702 121.393 119.914 -0.372 0.000 2.323 168 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 168 V C 2.851 178.731 176.094 -0.356 0.000 1.041 168 V CA 1.989 63.984 62.300 -0.509 0.000 1.025 168 V CB -0.755 30.640 31.823 -0.714 0.000 0.656 168 V HN 0.257 nan 8.190 nan 0.000 0.451 169 R N 0.261 120.315 120.500 -0.743 0.000 2.081 169 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 169 R C 1.986 177.897 176.300 -0.648 0.000 1.131 169 R CA 2.098 57.366 56.100 -1.386 0.000 0.960 169 R CB -0.391 28.849 30.300 -1.767 0.000 0.856 169 R HN 0.491 nan 8.270 nan 0.000 0.436 170 D N 0.447 120.607 120.400 -0.401 0.000 2.117 170 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 170 D C 1.763 177.991 176.300 -0.120 0.000 0.987 170 D CA 1.543 55.413 54.000 -0.216 0.000 0.829 170 D CB -0.294 40.420 40.800 -0.145 0.000 0.961 170 D HN 0.427 nan 8.370 nan 0.000 0.460 171 A N 0.164 122.933 122.820 -0.085 0.000 1.902 171 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 171 A C 2.077 179.613 177.584 -0.080 0.000 1.181 171 A CA 1.040 53.050 52.037 -0.044 0.000 0.623 171 A CB -0.932 18.102 19.000 0.057 0.000 0.818 171 A HN 0.148 nan 8.150 nan 0.000 0.443 172 F N -1.132 118.817 119.950 -0.002 0.000 2.206 172 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 172 F C 2.020 177.829 175.800 0.014 0.000 1.090 172 F CA 1.051 59.093 58.000 0.071 0.000 1.323 172 F CB -0.305 38.828 39.000 0.222 0.000 1.028 172 F HN 0.179 nan 8.300 nan 0.000 0.492 173 L N 0.216 121.496 121.223 0.095 0.000 2.083 173 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 173 L C 2.407 179.283 176.870 0.009 0.000 1.083 173 L CA 1.711 56.563 54.840 0.020 0.000 0.752 173 L CB -1.178 40.826 42.059 -0.092 0.000 0.899 173 L HN 0.082 nan 8.230 nan 0.000 0.433 174 A N -1.421 121.392 122.820 -0.012 0.000 2.125 174 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 174 A C 2.183 179.765 177.584 -0.004 0.000 1.156 174 A CA 1.601 53.629 52.037 -0.016 0.000 0.671 174 A CB -0.353 18.629 19.000 -0.029 0.000 0.794 174 A HN 0.498 nan 8.150 nan 0.000 0.459 175 K N -1.534 118.873 120.400 0.011 0.000 2.360 175 K HA 0.136 4.455 4.320 -0.000 0.000 0.196 175 K C -0.855 175.771 176.600 0.044 0.000 1.049 175 K CA 0.251 56.548 56.287 0.017 0.000 1.049 175 K CB 0.627 33.126 32.500 -0.003 0.000 0.881 175 K HN 0.277 nan 8.250 nan 0.000 0.542 176 D N -0.792 119.648 120.400 0.066 0.000 2.484 176 D HA 0.222 4.862 4.640 -0.000 0.000 0.206 176 D C 0.027 176.369 176.300 0.069 0.000 1.322 176 D CA -0.204 53.838 54.000 0.071 0.000 0.913 176 D CB 1.395 42.256 40.800 0.102 0.000 1.559 176 D HN -0.009 nan 8.370 nan 0.000 0.565 177 A N 3.153 125.998 122.820 0.042 0.000 1.940 177 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 177 A C 1.718 179.326 177.584 0.040 0.000 1.176 177 A CA 1.324 53.380 52.037 0.032 0.000 0.631 177 A CB -0.229 18.782 19.000 0.019 0.000 0.814 177 A HN 0.585 nan 8.150 nan 0.000 0.446 178 Q N -0.668 119.157 119.800 0.042 0.000 2.364 178 Q HA -0.056 4.284 4.340 -0.000 0.000 0.209 178 Q C 2.168 178.198 176.000 0.050 0.000 0.977 178 Q CA 1.066 56.891 55.803 0.036 0.000 0.885 178 Q CB -0.600 28.153 28.738 0.026 0.000 0.941 178 Q HN 0.708 nan 8.270 nan 0.000 0.464 179 A N 0.943 123.819 122.820 0.093 0.000 2.125 179 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 179 A C 1.757 179.457 177.584 0.192 0.000 1.156 179 A CA 1.521 53.645 52.037 0.146 0.000 0.671 179 A CB -0.398 18.773 19.000 0.285 0.000 0.794 179 A HN 0.286 nan 8.150 nan 0.000 0.459 180 D N -0.155 120.318 120.400 0.121 0.000 2.149 180 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 180 D C 1.939 178.297 176.300 0.098 0.000 0.990 180 D CA 1.651 55.711 54.000 0.101 0.000 0.839 180 D CB -0.051 40.768 40.800 0.032 0.000 0.948 180 D HN 0.334 nan 8.370 nan 0.000 0.460 181 S N -0.725 114.999 115.700 0.041 0.000 2.474 181 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 181 S C 1.771 176.334 174.600 -0.062 0.000 0.997 181 S CA 0.751 58.951 58.200 -0.000 0.000 0.949 181 S CB -0.038 63.153 63.200 -0.014 0.000 0.766 181 S HN 0.442 nan 8.310 nan 0.000 0.517 182 A N 0.085 122.816 122.820 -0.147 0.000 2.251 182 A HA 0.383 4.703 4.320 -0.000 0.000 0.209 182 A C 0.038 177.225 177.584 -0.661 0.000 1.187 182 A CA 0.052 51.842 52.037 -0.412 0.000 0.823 182 A CB -0.131 18.514 19.000 -0.593 0.000 0.846 182 A HN 0.351 nan 8.150 nan 0.000 0.486 183 F N -0.707 119.157 119.950 -0.144 0.000 2.477 183 F HA 0.545 5.072 4.527 -0.000 0.000 0.335 183 F C -0.409 175.410 175.800 0.031 0.000 1.130 183 F CA -1.149 56.773 58.000 -0.130 0.000 0.948 183 F CB 1.827 40.614 39.000 -0.355 0.000 1.154 183 F HN -0.024 nan 8.300 nan 0.000 0.439 184 L N 6.647 128.016 121.223 0.244 0.000 2.296 184 L HA 0.674 5.014 4.340 -0.000 0.000 0.286 184 L C -2.605 174.454 176.870 0.314 0.000 1.023 184 L CA -2.372 52.601 54.840 0.222 0.000 0.812 184 L CB 1.141 43.256 42.059 0.092 0.000 1.223 184 L HN 0.230 nan 8.230 nan 0.000 0.421 185 P HA 0.055 nan 4.420 nan 0.000 0.262 185 P C -1.443 175.836 177.300 -0.035 0.000 1.182 185 P CA 0.506 63.586 63.100 -0.033 0.000 0.761 185 P CB 0.194 31.880 31.700 -0.024 0.000 0.795 186 H N 2.618 121.505 119.070 -0.306 0.000 2.651 186 H HA 0.451 5.007 4.556 -0.000 0.000 0.252 186 H C 0.882 176.069 175.328 -0.235 0.000 1.365 186 H CA 0.697 56.628 56.048 -0.195 0.000 1.539 186 H CB -0.242 29.437 29.762 -0.138 0.000 1.621 186 H HN 0.649 nan 8.280 nan 0.000 0.526 187 G N 2.899 111.496 108.800 -0.339 0.000 2.556 187 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.283 187 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.283 187 G C 0.935 175.660 174.900 -0.291 0.000 1.177 187 G CA 0.603 45.528 45.100 -0.293 0.000 0.978 187 G HN 0.546 nan 8.290 nan 0.000 0.554 188 E N 1.261 121.316 120.200 -0.243 0.000 2.502 188 E HA 0.210 4.560 4.350 -0.000 0.000 0.194 188 E C 1.238 177.645 176.600 -0.321 0.000 1.062 188 E CA 1.258 57.516 56.400 -0.236 0.000 0.867 188 E CB -0.065 29.551 29.700 -0.140 0.000 0.888 188 E HN 0.576 nan 8.360 nan 0.000 0.510 189 K N -1.227 118.960 120.400 -0.356 0.000 2.400 189 K HA 0.501 4.821 4.320 -0.000 0.000 0.249 189 K C -0.736 175.482 176.600 -0.636 0.000 1.069 189 K CA -0.853 55.233 56.287 -0.335 0.000 0.965 189 K CB 0.836 33.283 32.500 -0.089 0.000 1.365 189 K HN -0.142 nan 8.250 nan 0.000 0.539 190 F N 0.427 120.369 119.950 -0.013 0.000 2.613 190 F HA 0.407 4.934 4.527 -0.000 0.000 0.310 190 F C -0.725 175.033 175.800 -0.070 0.000 1.085 190 F CA -0.909 57.099 58.000 0.015 0.000 0.945 190 F CB 1.193 40.229 39.000 0.060 0.000 1.298 190 F HN 0.032 nan 8.300 nan 0.000 0.455 191 L N 2.534 123.816 121.223 0.099 0.000 2.282 191 L HA 0.770 5.110 4.340 -0.000 0.000 0.288 191 L C -0.218 176.585 176.870 -0.111 0.000 1.033 191 L CA -0.736 54.044 54.840 -0.100 0.000 0.807 191 L CB 1.381 43.342 42.059 -0.164 0.000 1.209 191 L HN 0.764 nan 8.230 nan 0.000 0.423 192 A N 2.215 124.870 122.820 -0.274 0.000 2.324 192 A HA 0.427 4.747 4.320 -0.000 0.000 0.330 192 A C -0.862 176.546 177.584 -0.293 0.000 1.165 192 A CA -0.537 51.197 52.037 -0.505 0.000 0.813 192 A CB 1.071 19.624 19.000 -0.745 0.000 1.197 192 A HN 0.644 nan 8.150 nan 0.000 0.484 193 D N 2.826 122.981 120.400 -0.409 0.000 2.467 193 D HA 0.188 4.827 4.640 -0.000 0.000 0.220 193 D C 0.734 176.862 176.300 -0.286 0.000 1.103 193 D CA -0.214 53.647 54.000 -0.232 0.000 0.886 193 D CB 0.726 41.417 40.800 -0.182 0.000 1.025 193 D HN 0.477 nan 8.370 nan 0.000 0.514 194 I N 3.629 124.048 120.570 -0.252 0.000 2.493 194 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 194 I C 0.959 176.884 176.117 -0.320 0.000 1.160 194 I CA 0.883 62.005 61.300 -0.298 0.000 1.445 194 I CB 0.182 37.986 38.000 -0.327 0.000 1.086 194 I HN 0.383 nan 8.210 nan 0.000 0.433 195 Y N 0.365 120.581 120.300 -0.141 0.000 2.163 195 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 195 Y C 2.651 178.466 175.900 -0.142 0.000 1.136 195 Y CA 1.478 59.487 58.100 -0.151 0.000 1.147 195 Y CB -0.945 37.420 38.460 -0.160 0.000 0.987 195 Y HN 0.221 nan 8.280 nan 0.000 0.509 196 Q N 0.356 120.156 119.800 -0.001 0.000 2.096 196 Q HA -0.185 4.154 4.340 -0.000 0.000 0.204 196 Q C 2.064 178.008 176.000 -0.094 0.000 0.982 196 Q CA 1.656 57.421 55.803 -0.064 0.000 0.850 196 Q CB -0.289 28.382 28.738 -0.111 0.000 0.901 196 Q HN 0.517 nan 8.270 nan 0.000 0.422 197 L N -0.064 121.060 121.223 -0.164 0.000 2.083 197 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 197 L C 2.558 179.414 176.870 -0.023 0.000 1.083 197 L CA 0.966 55.718 54.840 -0.145 0.000 0.752 197 L CB -0.580 41.278 42.059 -0.336 0.000 0.899 197 L HN 0.277 nan 8.230 nan 0.000 0.433 198 A N 0.126 122.931 122.820 -0.025 0.000 1.902 198 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 198 A C 2.388 179.979 177.584 0.012 0.000 1.181 198 A CA 1.380 53.426 52.037 0.015 0.000 0.623 198 A CB -0.449 18.546 19.000 -0.008 0.000 0.818 198 A HN 0.305 nan 8.150 nan 0.000 0.443 199 R N -0.685 119.808 120.500 -0.011 0.000 2.120 199 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 199 R C 2.455 178.749 176.300 -0.010 0.000 1.123 199 R CA 1.563 57.649 56.100 -0.023 0.000 0.975 199 R CB -0.281 29.994 30.300 -0.041 0.000 0.866 199 R HN 0.689 nan 8.270 nan 0.000 0.446 200 Q N -0.154 119.645 119.800 -0.001 0.000 2.016 200 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 200 Q C 2.130 178.153 176.000 0.037 0.000 0.978 200 Q CA 1.113 56.924 55.803 0.014 0.000 0.833 200 Q CB 0.068 28.819 28.738 0.020 0.000 0.895 200 Q HN 0.147 nan 8.270 nan 0.000 0.427 201 R N 0.520 121.058 120.500 0.062 0.000 2.092 201 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 201 R C 2.251 178.592 176.300 0.069 0.000 1.119 201 R CA 0.924 57.072 56.100 0.080 0.000 0.970 201 R CB -0.815 29.555 30.300 0.116 0.000 0.864 201 R HN 0.311 nan 8.270 nan 0.000 0.440 202 L N 0.305 121.567 121.223 0.064 0.000 2.056 202 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 202 L C 2.538 179.426 176.870 0.029 0.000 1.078 202 L CA 1.351 56.231 54.840 0.067 0.000 0.749 202 L CB -0.611 41.480 42.059 0.053 0.000 0.901 202 L HN 0.136 nan 8.230 nan 0.000 0.433 203 A N -0.035 122.789 122.820 0.007 0.000 1.969 203 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 203 A C 1.985 179.568 177.584 -0.001 0.000 1.169 203 A CA 1.588 53.618 52.037 -0.012 0.000 0.635 203 A CB -0.495 18.494 19.000 -0.020 0.000 0.810 203 A HN 0.423 nan 8.150 nan 0.000 0.445 204 N N 0.023 118.733 118.700 0.016 0.000 2.223 204 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 204 N C 1.783 177.302 175.510 0.016 0.000 1.016 204 N CA 1.966 55.028 53.050 0.019 0.000 0.863 204 N CB -0.577 37.929 38.487 0.032 0.000 0.983 204 N HN 0.704 nan 8.380 nan 0.000 0.429 205 T N -3.812 110.754 114.554 0.021 0.000 3.100 205 T HA 0.312 4.662 4.350 -0.000 0.000 0.253 205 T C 1.272 175.974 174.700 0.004 0.000 1.118 205 T CA 0.710 62.820 62.100 0.017 0.000 1.058 205 T CB 0.291 69.177 68.868 0.030 0.000 0.953 205 T HN 0.273 nan 8.240 nan 0.000 0.515 206 G N 0.445 109.241 108.800 -0.006 0.000 2.179 206 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.220 206 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.220 206 G C -0.050 174.824 174.900 -0.043 0.000 0.990 206 G CA -0.219 44.867 45.100 -0.023 0.000 0.646 206 G HN 0.644 nan 8.290 nan 0.000 0.517 207 V N 1.140 121.035 119.914 -0.031 0.000 2.488 207 V HA 0.342 4.461 4.120 -0.000 0.000 0.277 207 V C 1.225 177.251 176.094 -0.113 0.000 1.046 207 V CA 0.805 63.076 62.300 -0.048 0.000 0.986 207 V CB 1.334 33.168 31.823 0.018 0.000 0.989 207 V HN 0.494 nan 8.190 nan 0.000 0.475 208 E N 2.446 122.504 120.200 -0.236 0.000 2.244 208 E HA 0.097 4.447 4.350 -0.000 0.000 0.196 208 E C -0.068 176.291 176.600 -0.403 0.000 0.939 208 E CA 0.111 56.290 56.400 -0.368 0.000 0.884 208 E CB 0.337 29.704 29.700 -0.555 0.000 0.850 208 E HN 0.721 nan 8.360 nan 0.000 0.481 209 H N 1.332 120.363 119.070 -0.065 0.000 2.787 209 H HA 0.297 4.853 4.556 -0.000 0.000 0.275 209 H C -0.659 174.491 175.328 -0.297 0.000 1.183 209 H CA -0.183 55.755 56.048 -0.184 0.000 1.290 209 H CB 0.389 30.172 29.762 0.036 0.000 1.438 209 H HN -0.125 nan 8.280 nan 0.000 0.487 210 V N 5.223 124.906 119.914 -0.386 0.000 2.448 210 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 210 V C -0.546 175.249 176.094 -0.498 0.000 1.025 210 V CA -0.776 61.346 62.300 -0.296 0.000 0.859 210 V CB 0.783 32.504 31.823 -0.170 0.000 0.988 210 V HN 0.527 nan 8.190 nan 0.000 0.431 211 Y N 1.811 122.165 120.300 0.090 0.000 2.675 211 Y HA 0.864 5.414 4.550 -0.000 0.000 0.328 211 Y C 0.997 176.823 175.900 -0.124 0.000 1.092 211 Y CA 0.182 58.327 58.100 0.075 0.000 1.190 211 Y CB 1.424 40.047 38.460 0.271 0.000 1.350 211 Y HN 0.963 nan 8.280 nan 0.000 0.525 212 G N -0.182 108.633 108.800 0.025 0.000 2.698 212 G HA2 0.262 4.222 3.960 -0.000 0.000 0.233 212 G HA3 0.262 4.222 3.960 -0.000 0.000 0.233 212 G C 0.539 175.124 174.900 -0.524 0.000 1.352 212 G CA 0.062 44.891 45.100 -0.452 0.000 0.879 212 G HN 1.986 nan 8.290 nan 0.000 0.567 213 G N -1.381 106.952 108.800 -0.779 0.000 2.134 213 G HA2 0.002 3.962 3.960 -0.000 0.000 0.209 213 G HA3 0.002 3.962 3.960 -0.000 0.000 0.209 213 G C 0.649 174.934 174.900 -1.026 0.000 0.993 213 G CA 1.177 45.561 45.100 -1.194 0.000 0.669 213 G HN 2.064 nan 8.290 nan 0.000 0.519 214 D N -0.463 119.600 120.400 -0.562 0.000 2.339 214 D HA 0.128 4.768 4.640 -0.000 0.000 0.217 214 D C 1.070 177.266 176.300 -0.173 0.000 1.050 214 D CA 0.134 53.956 54.000 -0.298 0.000 0.856 214 D CB 0.447 41.163 40.800 -0.141 0.000 0.922 214 D HN 0.385 nan 8.370 nan 0.000 0.518 215 R N -0.209 120.176 120.500 -0.192 0.000 2.923 215 R HA 0.565 4.905 4.340 -0.000 0.000 0.252 215 R C -0.791 175.553 176.300 0.073 0.000 1.130 215 R CA -0.797 55.302 56.100 -0.002 0.000 1.043 215 R CB 1.312 31.611 30.300 -0.001 0.000 1.205 215 R HN 0.075 nan 8.270 nan 0.000 0.495 216 C N 1.254 120.622 119.300 0.114 0.000 2.781 216 C HA 0.202 4.662 4.460 -0.000 0.000 0.348 216 C C 1.654 176.742 174.990 0.164 0.000 1.051 216 C CA -0.187 58.909 59.018 0.131 0.000 1.347 216 C CB -0.127 27.710 27.740 0.161 0.000 1.846 216 C HN 0.995 nan 8.230 nan 0.000 0.473 217 T N 1.297 115.878 114.554 0.046 0.000 2.803 217 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 217 T C 1.429 176.269 174.700 0.234 0.000 1.052 217 T CA 1.776 63.949 62.100 0.122 0.000 1.136 217 T CB -0.362 68.502 68.868 -0.006 0.000 0.864 217 T HN 0.768 nan 8.240 nan 0.000 0.467 218 F N 2.099 122.095 119.950 0.077 0.000 2.128 218 F HA 0.037 4.564 4.527 0.000 0.000 0.295 218 F C 2.520 178.370 175.800 0.083 0.000 1.100 218 F CA 1.318 59.363 58.000 0.076 0.000 1.260 218 F CB -0.228 38.800 39.000 0.048 0.000 1.009 218 F HN 0.122 nan 8.300 nan 0.000 0.476 219 S N -0.537 115.310 115.700 0.244 0.000 2.377 219 S HA -0.076 4.394 4.470 -0.000 0.000 0.223 219 S C 0.766 175.403 174.600 0.063 0.000 1.030 219 S CA 0.659 58.944 58.200 0.140 0.000 0.970 219 S CB -0.371 62.944 63.200 0.191 0.000 0.830 219 S HN 0.375 nan 8.310 nan 0.000 0.473 220 E N 2.494 122.772 120.200 0.131 0.000 2.110 220 E HA 0.134 4.484 4.350 -0.000 0.000 0.300 220 E C 0.872 177.486 176.600 0.022 0.000 1.278 220 E CA -0.188 56.266 56.400 0.090 0.000 1.365 220 E CB 0.025 29.837 29.700 0.187 0.000 1.283 220 E HN 0.479 nan 8.360 nan 0.000 0.490 221 S N 1.499 117.173 115.700 -0.043 0.000 2.419 221 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 221 S C 1.752 176.276 174.600 -0.126 0.000 1.016 221 S CA 0.998 59.147 58.200 -0.085 0.000 0.974 221 S CB -0.029 63.101 63.200 -0.116 0.000 0.786 221 S HN 0.469 nan 8.310 nan 0.000 0.492 222 E N 1.338 121.457 120.200 -0.135 0.000 2.427 222 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 222 E C 1.059 177.507 176.600 -0.255 0.000 1.028 222 E CA 1.155 57.457 56.400 -0.163 0.000 0.864 222 E CB -0.924 28.702 29.700 -0.123 0.000 0.813 222 E HN 0.585 nan 8.360 nan 0.000 0.514 223 T N -0.639 113.701 114.554 -0.357 0.000 3.026 223 T HA 0.244 4.594 4.350 -0.000 0.000 0.245 223 T C -0.143 174.078 174.700 -0.800 0.000 1.004 223 T CA 0.139 61.847 62.100 -0.653 0.000 1.069 223 T CB 0.098 68.393 68.868 -0.955 0.000 1.005 223 T HN 0.015 nan 8.240 nan 0.000 0.472 224 F N 0.288 120.153 119.950 -0.141 0.000 2.561 224 F HA 0.657 5.184 4.527 0.000 0.000 0.321 224 F C -0.538 175.175 175.800 -0.144 0.000 1.065 224 F CA -2.331 55.591 58.000 -0.131 0.000 0.934 224 F CB 0.842 39.849 39.000 0.012 0.000 1.215 224 F HN -0.089 nan 8.300 nan 0.000 0.471 225 F N 0.738 120.852 119.950 0.273 0.000 2.382 225 F HA 0.495 5.022 4.527 -0.000 0.000 0.331 225 F C 0.558 176.462 175.800 0.174 0.000 1.121 225 F CA -0.346 57.757 58.000 0.171 0.000 1.183 225 F CB 1.322 40.422 39.000 0.168 0.000 1.207 225 F HN 0.304 nan 8.300 nan 0.000 0.555 226 S N 1.953 117.857 115.700 0.341 0.000 2.720 226 S HA 0.198 4.667 4.470 -0.000 0.000 0.278 226 S C 0.175 174.935 174.600 0.266 0.000 1.172 226 S CA -0.594 57.768 58.200 0.270 0.000 1.019 226 S CB 0.139 63.460 63.200 0.202 0.000 1.049 226 S HN 0.593 nan 8.310 nan 0.000 0.483 227 Y N 5.174 125.570 120.300 0.160 0.000 2.224 227 Y HA -0.040 4.510 4.550 -0.000 0.000 0.289 227 Y C 2.201 178.195 175.900 0.157 0.000 1.146 227 Y CA 2.219 60.401 58.100 0.137 0.000 1.182 227 Y CB -0.003 38.535 38.460 0.130 0.000 0.983 227 Y HN 0.738 nan 8.280 nan 0.000 0.524 228 R N 0.693 121.339 120.500 0.243 0.000 2.090 228 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 228 R C 2.446 178.907 176.300 0.268 0.000 1.110 228 R CA 1.768 57.998 56.100 0.217 0.000 0.973 228 R CB -0.520 29.954 30.300 0.290 0.000 0.869 228 R HN 0.378 nan 8.270 nan 0.000 0.440 229 R N -0.301 120.374 120.500 0.292 0.000 2.062 229 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 229 R C -0.401 175.903 176.300 0.007 0.000 1.125 229 R CA 1.496 57.653 56.100 0.095 0.000 0.966 229 R CB 0.259 30.392 30.300 -0.280 0.000 0.861 229 R HN 0.168 nan 8.270 nan 0.000 0.433 230 D N 0.527 120.921 120.400 -0.009 0.000 2.440 230 D HA 0.056 4.696 4.640 -0.000 0.000 0.252 230 D C -0.319 175.911 176.300 -0.115 0.000 1.180 230 D CA -0.202 53.768 54.000 -0.049 0.000 0.894 230 D CB 1.977 42.764 40.800 -0.023 0.000 1.111 230 D HN 0.088 nan 8.370 nan 0.000 0.544 231 K N 1.143 121.414 120.400 -0.215 0.000 2.059 231 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 231 K C 0.427 176.926 176.600 -0.169 0.000 1.050 231 K CA 1.181 57.218 56.287 -0.416 0.000 0.927 231 K CB 0.195 32.523 32.500 -0.286 0.000 0.714 231 K HN 0.178 nan 8.250 nan 0.000 0.447 232 T N 0.745 115.250 114.554 -0.081 0.000 2.738 232 T HA 0.231 4.581 4.350 -0.000 0.000 0.298 232 T C -0.434 174.173 174.700 -0.155 0.000 0.962 232 T CA -0.331 61.744 62.100 -0.042 0.000 0.972 232 T CB 1.464 70.290 68.868 -0.071 0.000 0.928 232 T HN 0.273 nan 8.240 nan 0.000 0.474 233 T N 1.682 116.187 114.554 -0.081 0.000 2.653 233 T HA 0.651 5.000 4.350 -0.000 0.000 0.306 233 T C 0.252 174.886 174.700 -0.111 0.000 1.426 233 T CA -0.149 61.842 62.100 -0.181 0.000 1.008 233 T CB 0.792 69.673 68.868 0.022 0.000 1.692 233 T HN 0.625 nan 8.240 nan 0.000 0.483 234 G N 0.514 108.939 108.800 -0.626 0.000 2.535 234 G HA2 0.671 4.631 3.960 -0.000 0.000 0.282 234 G HA3 0.671 4.631 3.960 -0.000 0.000 0.282 234 G C -0.951 173.490 174.900 -0.765 0.000 1.350 234 G CA -0.346 44.074 45.100 -1.132 0.000 1.039 234 G HN 0.651 nan 8.290 nan 0.000 0.509 235 R N -1.257 118.949 120.500 -0.490 0.000 2.698 235 R HA 0.473 4.813 4.340 -0.000 0.000 0.275 235 R C -0.892 175.558 176.300 0.251 0.000 1.001 235 R CA -0.727 55.370 56.100 -0.004 0.000 0.896 235 R CB 1.989 32.260 30.300 -0.049 0.000 1.218 235 R HN 0.448 nan 8.270 nan 0.000 0.462 236 M N 0.772 120.577 119.600 0.341 0.000 2.792 236 M HA 0.767 5.247 4.480 -0.000 0.000 0.294 236 M C -0.223 176.237 176.300 0.267 0.000 1.215 236 M CA -0.500 55.023 55.300 0.372 0.000 0.883 236 M CB 1.790 34.626 32.600 0.393 0.000 1.620 236 M HN 0.742 nan 8.290 nan 0.000 0.511 237 A N -0.262 122.731 122.820 0.289 0.000 2.594 237 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 237 A C -1.367 176.194 177.584 -0.039 0.000 1.071 237 A CA -0.696 51.401 52.037 0.100 0.000 0.685 237 A CB 1.431 20.532 19.000 0.169 0.000 1.285 237 A HN 0.606 nan 8.150 nan 0.000 0.405 238 S N 0.195 115.739 115.700 -0.259 0.000 2.500 238 S HA 0.852 5.322 4.470 -0.000 0.000 0.301 238 S C -1.164 173.238 174.600 -0.329 0.000 1.092 238 S CA -0.184 57.974 58.200 -0.070 0.000 1.030 238 S CB 0.574 63.852 63.200 0.130 0.000 1.031 238 S HN 0.464 nan 8.310 nan 0.000 0.483 239 F N 1.722 121.803 119.950 0.218 0.000 2.588 239 F HA 0.741 5.268 4.527 -0.000 0.000 0.314 239 F C -0.190 175.762 175.800 0.252 0.000 1.069 239 F CA -0.976 57.169 58.000 0.241 0.000 0.931 239 F CB 1.451 40.637 39.000 0.311 0.000 1.260 239 F HN 0.390 nan 8.300 nan 0.000 0.465 240 I N 1.759 122.623 120.570 0.489 0.000 2.743 240 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 240 I C -2.191 174.147 176.117 0.368 0.000 1.343 240 I CA -0.383 61.075 61.300 0.264 0.000 1.038 240 I CB 1.913 40.046 38.000 0.223 0.000 1.311 240 I HN 0.838 nan 8.210 nan 0.000 0.426 241 W N 6.001 127.338 121.300 0.061 0.000 3.146 241 W HA 0.646 5.306 4.660 -0.000 0.000 0.319 241 W C -2.480 174.033 176.519 -0.010 0.000 1.258 241 W CA -1.071 56.275 57.345 0.002 0.000 1.189 241 W CB 0.469 29.912 29.460 -0.029 0.000 1.412 241 W HN 0.269 nan 8.180 nan 0.000 0.567 242 L N 3.635 124.949 121.223 0.151 0.000 2.290 242 L HA 0.348 4.688 4.340 -0.000 0.000 0.284 242 L C 0.793 177.767 176.870 0.173 0.000 1.078 242 L CA -0.700 54.172 54.840 0.053 0.000 0.815 242 L CB 0.377 42.450 42.059 0.023 0.000 1.162 242 L HN 0.427 nan 8.230 nan 0.000 0.435 243 I N 0.000 120.623 120.570 0.089 0.000 2.984 243 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 243 I CA 0.000 61.394 61.300 0.156 0.000 1.566 243 I CB 0.000 38.041 38.000 0.068 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494