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 2izo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFKIVYPNAK DFFSFINSIT NVTDSIILNF TEDGIFSRHL TEDKVLMAIM DATA SEQUENCE RIPKDVLSEY SIDSPTSVKL DVSSVKKILS KASXXKATIE LTETDSGLKI DATA SEQUENCE IIRDXXXGAK STIYIKAEKG QVEQLTEPKV NLAVNFTTDE SVLNVIAADV DATA SEQUENCE TLVGEEMRIS TEEDKIKIEA GEEGKRYVAF LMKDKPLKEL SIDTSASSSY DATA SEQUENCE SAEMFKDAVK GLRGFSAPTM VSFGENLPMK IDVEAVSGGH MIFWIAPRL 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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 F N -0.629 119.265 119.950 -0.093 0.000 2.626 2 F HA 0.901 5.416 4.527 -0.018 0.000 0.311 2 F C -1.516 174.174 175.800 -0.183 0.000 1.088 2 F CA -0.825 57.062 58.000 -0.187 0.000 0.949 2 F CB 1.821 40.644 39.000 -0.296 0.000 1.322 2 F HN 0.855 nan 8.300 nan 0.000 0.461 3 K N 2.409 122.831 120.400 0.036 0.000 2.541 3 K HA 0.726 5.034 4.320 -0.019 0.000 0.250 3 K C -2.189 174.415 176.600 0.006 0.000 0.950 3 K CA -0.572 55.722 56.287 0.013 0.000 0.805 3 K CB 1.872 34.352 32.500 -0.033 0.000 1.166 3 K HN 0.771 nan 8.250 nan 0.000 0.430 4 I N 3.550 124.137 120.570 0.027 0.000 2.498 4 I HA 0.335 4.494 4.170 -0.019 0.000 0.290 4 I C -0.982 175.156 176.117 0.036 0.000 1.032 4 I CA -0.835 60.498 61.300 0.055 0.000 1.073 4 I CB 2.213 40.209 38.000 -0.008 0.000 1.251 4 I HN 0.185 nan 8.210 nan 0.000 0.426 5 V N 5.845 125.802 119.914 0.072 0.000 2.483 5 V HA 0.363 4.472 4.120 -0.019 0.000 0.297 5 V C -1.218 174.947 176.094 0.117 0.000 1.027 5 V CA -0.833 61.494 62.300 0.045 0.000 0.855 5 V CB 1.518 33.353 31.823 0.019 0.000 0.995 5 V HN 0.496 nan 8.190 nan 0.000 0.424 6 Y N 8.166 128.432 120.300 -0.057 0.000 2.341 6 Y HA 0.513 5.052 4.550 -0.019 0.000 0.337 6 Y C -1.557 174.338 175.900 -0.009 0.000 1.014 6 Y CA -2.211 55.892 58.100 0.005 0.000 1.111 6 Y CB 2.666 41.173 38.460 0.078 0.000 1.194 6 Y HN 0.445 nan 8.280 nan 0.000 0.462 7 P HA -0.133 nan 4.420 nan 0.000 0.223 7 P C -0.518 176.671 177.300 -0.184 0.000 1.151 7 P CA 1.167 64.126 63.100 -0.236 0.000 0.787 7 P CB 0.490 32.033 31.700 -0.262 0.000 0.788 8 N N -0.520 118.037 118.700 -0.238 0.000 2.573 8 N HA 0.347 5.076 4.740 -0.019 0.000 0.262 8 N C 0.708 176.365 175.510 0.245 0.000 1.029 8 N CA -0.169 52.882 53.050 0.002 0.000 0.882 8 N CB 1.350 39.830 38.487 -0.012 0.000 1.204 8 N HN -0.220 nan 8.380 nan 0.000 0.519 9 A N 3.297 126.199 122.820 0.136 0.000 1.969 9 A HA -0.124 4.184 4.320 -0.019 0.000 0.218 9 A C 2.307 179.977 177.584 0.144 0.000 1.169 9 A CA 1.904 53.980 52.037 0.065 0.000 0.635 9 A CB -0.433 18.567 19.000 0.000 0.000 0.810 9 A HN 0.720 nan 8.150 nan 0.000 0.445 10 K N 0.093 120.610 120.400 0.194 0.000 2.044 10 K HA -0.236 4.073 4.320 -0.019 0.000 0.210 10 K C 1.634 178.293 176.600 0.099 0.000 1.049 10 K CA 2.101 58.500 56.287 0.186 0.000 0.927 10 K CB -1.050 31.506 32.500 0.093 0.000 0.713 10 K HN 0.534 nan 8.250 nan 0.000 0.443 11 D N -1.205 119.256 120.400 0.102 0.000 2.194 11 D HA 0.028 4.657 4.640 -0.019 0.000 0.204 11 D C 1.677 177.885 176.300 -0.154 0.000 0.964 11 D CA 0.464 54.439 54.000 -0.042 0.000 0.846 11 D CB -0.279 40.620 40.800 0.164 0.000 0.962 11 D HN 0.433 nan 8.370 nan 0.000 0.490 12 F N 0.541 120.475 119.950 -0.025 0.000 2.069 12 F HA -0.202 4.314 4.527 -0.018 0.000 0.298 12 F C 2.003 177.748 175.800 -0.090 0.000 1.113 12 F CA 1.453 59.409 58.000 -0.073 0.000 1.214 12 F CB -0.395 38.479 39.000 -0.210 0.000 0.978 12 F HN -0.121 nan 8.300 nan 0.000 0.474 13 F N -0.259 119.807 119.950 0.193 0.000 2.126 13 F HA -0.255 4.261 4.527 -0.019 0.000 0.299 13 F C 2.607 178.358 175.800 -0.081 0.000 1.096 13 F CA 1.303 59.344 58.000 0.067 0.000 1.255 13 F CB -0.932 38.101 39.000 0.054 0.000 0.997 13 F HN -0.140 nan 8.300 nan 0.000 0.479 14 S N 0.225 115.890 115.700 -0.059 0.000 2.370 14 S HA -0.201 4.258 4.470 -0.019 0.000 0.226 14 S C 1.796 176.333 174.600 -0.105 0.000 1.033 14 S CA 1.419 59.424 58.200 -0.326 0.000 1.011 14 S CB -0.795 61.819 63.200 -0.976 0.000 0.852 14 S HN 0.279 nan 8.310 nan 0.000 0.457 15 F N 0.897 120.879 119.950 0.054 0.000 2.069 15 F HA -0.137 4.379 4.527 -0.019 0.000 0.298 15 F C 2.194 177.961 175.800 -0.055 0.000 1.113 15 F CA 0.620 58.629 58.000 0.015 0.000 1.214 15 F CB -0.503 38.370 39.000 -0.212 0.000 0.978 15 F HN 0.126 nan 8.300 nan 0.000 0.474 16 I N 0.718 121.328 120.570 0.067 0.000 2.118 16 I HA -0.352 3.807 4.170 -0.019 0.000 0.241 16 I C 2.086 178.248 176.117 0.076 0.000 1.070 16 I CA 1.612 62.935 61.300 0.040 0.000 1.327 16 I CB -0.998 37.045 38.000 0.072 0.000 1.034 16 I HN 0.085 nan 8.210 nan 0.000 0.405 17 N N -0.556 118.194 118.700 0.085 0.000 2.223 17 N HA -0.190 4.539 4.740 -0.019 0.000 0.185 17 N C 2.043 177.605 175.510 0.088 0.000 1.016 17 N CA 1.508 54.595 53.050 0.061 0.000 0.863 17 N CB -0.126 38.374 38.487 0.022 0.000 0.983 17 N HN 0.272 nan 8.380 nan 0.000 0.429 18 S N -0.543 115.244 115.700 0.145 0.000 2.368 18 S HA 0.045 4.503 4.470 -0.019 0.000 0.224 18 S C 1.792 176.549 174.600 0.260 0.000 1.029 18 S CA 0.823 59.174 58.200 0.252 0.000 0.988 18 S CB -0.250 63.184 63.200 0.390 0.000 0.838 18 S HN 0.364 nan 8.310 nan 0.000 0.462 19 I N 1.059 121.719 120.570 0.150 0.000 2.394 19 I HA -0.106 4.052 4.170 -0.019 0.000 0.251 19 I C 2.359 178.505 176.117 0.047 0.000 1.136 19 I CA 1.079 62.420 61.300 0.068 0.000 1.425 19 I CB -0.641 37.359 38.000 -0.001 0.000 1.079 19 I HN 0.246 nan 8.210 nan 0.000 0.425 20 T N 0.590 115.173 114.554 0.048 0.000 2.849 20 T HA -0.159 4.179 4.350 -0.019 0.000 0.270 20 T C 1.558 176.277 174.700 0.033 0.000 1.066 20 T CA 1.129 63.242 62.100 0.022 0.000 1.130 20 T CB -0.443 68.441 68.868 0.027 0.000 0.864 20 T HN 0.381 nan 8.240 nan 0.000 0.481 21 N N 0.724 119.474 118.700 0.083 0.000 2.635 21 N HA -0.026 4.703 4.740 -0.019 0.000 0.191 21 N C 1.084 176.655 175.510 0.101 0.000 1.155 21 N CA 0.550 53.652 53.050 0.087 0.000 0.927 21 N CB 0.232 38.784 38.487 0.107 0.000 0.976 21 N HN 0.306 nan 8.380 nan 0.000 0.448 22 V N -2.126 117.832 119.914 0.073 0.000 3.251 22 V HA 0.046 4.155 4.120 -0.019 0.000 0.239 22 V C 1.592 177.624 176.094 -0.103 0.000 1.332 22 V CA 0.679 63.012 62.300 0.054 0.000 1.224 22 V CB 1.240 33.132 31.823 0.115 0.000 1.004 22 V HN 0.145 nan 8.190 nan 0.000 0.464 23 T N -2.240 112.187 114.554 -0.211 0.000 3.051 23 T HA 0.127 4.466 4.350 -0.019 0.000 0.254 23 T C 0.516 175.108 174.700 -0.179 0.000 0.916 23 T CA 0.942 62.821 62.100 -0.369 0.000 0.894 23 T CB -0.000 68.313 68.868 -0.925 0.000 1.251 23 T HN 0.389 nan 8.240 nan 0.000 0.517 24 D N 0.914 121.250 120.400 -0.106 0.000 3.028 24 D HA -0.116 4.513 4.640 -0.019 0.000 0.211 24 D C -0.079 176.192 176.300 -0.049 0.000 1.136 24 D CA 1.476 55.444 54.000 -0.053 0.000 0.987 24 D CB -1.133 39.648 40.800 -0.032 0.000 1.128 24 D HN 0.385 nan 8.370 nan 0.000 0.406 25 S N -0.064 115.587 115.700 -0.082 0.000 2.524 25 S HA 0.490 4.949 4.470 -0.019 0.000 0.227 25 S C -0.240 174.321 174.600 -0.064 0.000 1.304 25 S CA -0.992 57.176 58.200 -0.053 0.000 1.185 25 S CB -0.131 63.047 63.200 -0.036 0.000 1.104 25 S HN 0.336 nan 8.310 nan 0.000 0.475 26 I N 2.703 123.243 120.570 -0.049 0.000 2.612 26 I HA 0.630 4.789 4.170 -0.019 0.000 0.295 26 I C -0.366 175.711 176.117 -0.066 0.000 1.011 26 I CA -0.786 60.479 61.300 -0.058 0.000 1.326 26 I CB 1.263 39.229 38.000 -0.058 0.000 1.427 26 I HN 0.639 nan 8.210 nan 0.000 0.537 27 I N 5.799 126.312 120.570 -0.095 0.000 2.517 27 I HA 0.363 4.522 4.170 -0.019 0.000 0.280 27 I C -1.254 174.704 176.117 -0.265 0.000 1.061 27 I CA -0.679 60.532 61.300 -0.148 0.000 1.091 27 I CB 1.149 39.087 38.000 -0.104 0.000 1.205 27 I HN 0.594 nan 8.210 nan 0.000 0.459 28 L N 7.372 128.383 121.223 -0.353 0.000 2.436 28 L HA 0.395 4.724 4.340 -0.019 0.000 0.265 28 L C 0.174 176.585 176.870 -0.766 0.000 1.168 28 L CA 0.004 54.518 54.840 -0.543 0.000 0.815 28 L CB 0.430 42.148 42.059 -0.569 0.000 1.109 28 L HN 0.552 nan 8.230 nan 0.000 0.462 29 N N 2.192 120.360 118.700 -0.887 0.000 2.448 29 N HA 0.339 5.068 4.740 -0.019 0.000 0.279 29 N C -1.396 173.783 175.510 -0.551 0.000 1.025 29 N CA -0.284 52.252 53.050 -0.857 0.000 0.898 29 N CB 1.389 39.121 38.487 -1.258 0.000 1.303 29 N HN 0.369 nan 8.380 nan 0.000 0.495 30 F N 1.569 121.394 119.950 -0.209 0.000 2.334 30 F HA 0.187 4.703 4.527 -0.019 0.000 0.365 30 F C 1.561 177.390 175.800 0.049 0.000 1.124 30 F CA -0.725 57.239 58.000 -0.060 0.000 1.166 30 F CB 0.759 39.654 39.000 -0.176 0.000 1.355 30 F HN 0.256 nan 8.300 nan 0.000 0.532 31 T N -1.683 113.064 114.554 0.321 0.000 2.910 31 T HA 0.275 4.614 4.350 -0.019 0.000 0.279 31 T C 1.002 175.896 174.700 0.323 0.000 0.989 31 T CA -0.745 61.514 62.100 0.267 0.000 0.968 31 T CB 1.428 70.456 68.868 0.266 0.000 1.135 31 T HN 0.402 nan 8.240 nan 0.000 0.562 32 E N 0.357 120.692 120.200 0.225 0.000 2.153 32 E HA -0.046 4.293 4.350 -0.019 0.000 0.194 32 E C 1.355 178.096 176.600 0.236 0.000 0.988 32 E CA 1.146 57.675 56.400 0.216 0.000 0.811 32 E CB -0.287 29.488 29.700 0.126 0.000 0.746 32 E HN 0.610 nan 8.360 nan 0.000 0.466 33 D N -0.395 120.106 120.400 0.167 0.000 2.249 33 D HA 0.178 4.807 4.640 -0.019 0.000 0.205 33 D C 1.061 177.366 176.300 0.008 0.000 0.962 33 D CA 1.270 55.321 54.000 0.086 0.000 0.860 33 D CB 0.491 41.324 40.800 0.054 0.000 0.955 33 D HN 0.247 nan 8.370 nan 0.000 0.505 34 G N -0.388 108.410 108.800 -0.005 0.000 2.373 34 G HA2 0.151 4.100 3.960 -0.019 0.000 0.250 34 G HA3 0.151 4.100 3.960 -0.019 0.000 0.250 34 G C -1.514 173.355 174.900 -0.051 0.000 1.304 34 G CA -0.839 44.091 45.100 -0.283 0.000 0.948 34 G HN 0.036 nan 8.290 nan 0.000 0.474 35 I N 1.087 121.616 120.570 -0.069 0.000 2.460 35 I HA 0.739 4.898 4.170 -0.019 0.000 0.298 35 I C -0.125 176.014 176.117 0.037 0.000 0.989 35 I CA -0.770 60.551 61.300 0.035 0.000 1.173 35 I CB 1.526 39.562 38.000 0.059 0.000 1.338 35 I HN 0.663 nan 8.210 nan 0.000 0.456 36 F N 2.549 122.425 119.950 -0.123 0.000 2.664 36 F HA 0.821 5.336 4.527 -0.020 0.000 0.317 36 F C -0.911 174.786 175.800 -0.173 0.000 1.108 36 F CA -0.801 57.103 58.000 -0.160 0.000 0.957 36 F CB 1.943 40.869 39.000 -0.123 0.000 1.365 36 F HN 0.304 nan 8.300 nan 0.000 0.475 37 S N 1.296 117.013 115.700 0.028 0.000 2.572 37 S HA 0.573 5.032 4.470 -0.019 0.000 0.274 37 S C -1.636 173.023 174.600 0.099 0.000 1.150 37 S CA -0.711 57.443 58.200 -0.075 0.000 0.944 37 S CB 1.402 64.510 63.200 -0.154 0.000 1.071 37 S HN 0.844 nan 8.310 nan 0.000 0.479 38 R N 2.992 123.562 120.500 0.117 0.000 2.539 38 R HA 0.294 4.623 4.340 -0.019 0.000 0.295 38 R C -1.882 174.465 176.300 0.077 0.000 1.138 38 R CA -0.430 55.734 56.100 0.108 0.000 0.936 38 R CB 0.857 31.249 30.300 0.154 0.000 1.182 38 R HN 0.823 nan 8.270 nan 0.000 0.459 39 H N 3.054 122.109 119.070 -0.026 0.000 2.466 39 H HA 0.423 4.967 4.556 -0.020 0.000 0.338 39 H C -1.308 174.014 175.328 -0.010 0.000 1.091 39 H CA -0.556 55.481 56.048 -0.018 0.000 1.207 39 H CB 1.431 31.182 29.762 -0.018 0.000 1.466 39 H HN 0.376 nan 8.280 nan 0.000 0.493 40 L N 5.385 126.385 121.223 -0.373 0.000 2.316 40 L HA 0.337 4.666 4.340 -0.019 0.000 0.280 40 L C -0.151 176.612 176.870 -0.177 0.000 1.006 40 L CA -0.445 54.290 54.840 -0.174 0.000 0.836 40 L CB 0.955 42.927 42.059 -0.145 0.000 1.221 40 L HN 0.879 nan 8.230 nan 0.000 0.418 41 T N 0.632 115.214 114.554 0.045 0.000 2.939 41 T HA 0.200 4.539 4.350 -0.019 0.000 0.319 41 T C 1.265 175.986 174.700 0.036 0.000 1.082 41 T CA 0.453 62.617 62.100 0.106 0.000 1.133 41 T CB 0.463 69.412 68.868 0.135 0.000 1.019 41 T HN 0.817 nan 8.240 nan 0.000 0.548 42 E N 1.294 121.526 120.200 0.054 0.000 2.333 42 E HA -0.121 4.218 4.350 -0.019 0.000 0.198 42 E C 1.460 178.075 176.600 0.024 0.000 1.007 42 E CA 1.382 57.798 56.400 0.027 0.000 0.845 42 E CB -0.872 28.852 29.700 0.040 0.000 0.766 42 E HN 0.993 nan 8.360 nan 0.000 0.507 43 D N -0.879 119.544 120.400 0.038 0.000 2.349 43 D HA 0.028 4.657 4.640 -0.019 0.000 0.215 43 D C 0.553 176.872 176.300 0.033 0.000 1.016 43 D CA 0.409 54.430 54.000 0.036 0.000 0.870 43 D CB 0.031 40.859 40.800 0.047 0.000 0.917 43 D HN 0.414 nan 8.370 nan 0.000 0.524 44 K N -1.015 119.402 120.400 0.028 0.000 3.209 44 K HA -0.154 4.155 4.320 -0.019 0.000 0.289 44 K C 0.629 177.256 176.600 0.046 0.000 1.191 44 K CA 0.501 56.799 56.287 0.018 0.000 0.851 44 K CB -1.743 30.756 32.500 -0.002 0.000 1.242 44 K HN 0.153 nan 8.250 nan 0.000 0.480 45 V N -0.291 119.668 119.914 0.074 0.000 2.685 45 V HA 0.075 4.184 4.120 -0.019 0.000 0.244 45 V C 0.877 177.059 176.094 0.146 0.000 1.054 45 V CA 1.219 63.584 62.300 0.108 0.000 1.076 45 V CB 0.100 31.988 31.823 0.109 0.000 0.725 45 V HN 0.373 nan 8.190 nan 0.000 0.467 46 L N 0.377 121.688 121.223 0.147 0.000 2.386 46 L HA 0.685 5.013 4.340 -0.019 0.000 0.271 46 L C -0.908 176.070 176.870 0.180 0.000 0.993 46 L CA -0.349 54.610 54.840 0.199 0.000 0.819 46 L CB 2.035 44.223 42.059 0.216 0.000 1.294 46 L HN 0.193 nan 8.230 nan 0.000 0.414 47 M N 4.628 124.350 119.600 0.203 0.000 2.267 47 M HA 0.719 5.188 4.480 -0.019 0.000 0.289 47 M C -1.621 174.672 176.300 -0.011 0.000 1.043 47 M CA -0.466 54.901 55.300 0.113 0.000 0.928 47 M CB 1.945 34.599 32.600 0.089 0.000 1.613 47 M HN 0.745 nan 8.290 nan 0.000 0.450 48 A N 6.082 128.803 122.820 -0.165 0.000 2.304 48 A HA 0.837 5.146 4.320 -0.019 0.000 0.323 48 A C -1.152 176.276 177.584 -0.260 0.000 1.195 48 A CA -0.599 51.105 52.037 -0.555 0.000 0.826 48 A CB 0.535 19.169 19.000 -0.611 0.000 1.184 48 A HN 0.879 nan 8.150 nan 0.000 0.496 49 I N 2.695 123.104 120.570 -0.268 0.000 2.478 49 I HA 0.339 4.498 4.170 -0.019 0.000 0.287 49 I C -0.287 175.758 176.117 -0.120 0.000 1.042 49 I CA -0.119 61.118 61.300 -0.106 0.000 1.067 49 I CB 2.020 40.009 38.000 -0.019 0.000 1.233 49 I HN 0.734 nan 8.210 nan 0.000 0.431 50 M N 7.562 127.096 119.600 -0.109 0.000 2.238 50 M HA 0.557 5.026 4.480 -0.019 0.000 0.350 50 M C -0.884 175.318 176.300 -0.164 0.000 1.138 50 M CA -0.428 54.746 55.300 -0.209 0.000 1.040 50 M CB 1.096 33.505 32.600 -0.318 0.000 1.639 50 M HN 0.695 nan 8.290 nan 0.000 0.451 51 R N 5.430 125.811 120.500 -0.198 0.000 2.514 51 R HA 0.600 4.929 4.340 -0.019 0.000 0.296 51 R C -2.222 173.983 176.300 -0.158 0.000 1.012 51 R CA -0.641 55.390 56.100 -0.115 0.000 0.897 51 R CB 0.923 31.191 30.300 -0.053 0.000 1.184 51 R HN 0.752 nan 8.270 nan 0.000 0.440 52 I N 4.919 125.389 120.570 -0.166 0.000 2.405 52 I HA 0.342 4.501 4.170 -0.019 0.000 0.280 52 I C -2.068 174.004 176.117 -0.073 0.000 1.027 52 I CA -2.512 58.717 61.300 -0.117 0.000 1.161 52 I CB 1.957 39.846 38.000 -0.185 0.000 1.300 52 I HN 0.456 nan 8.210 nan 0.000 0.463 53 P HA 0.075 nan 4.420 nan 0.000 0.269 53 P C 0.785 178.032 177.300 -0.088 0.000 1.209 53 P CA -0.081 62.991 63.100 -0.046 0.000 0.776 53 P CB 0.809 32.508 31.700 -0.000 0.000 0.876 54 K N 3.101 123.415 120.400 -0.143 0.000 2.074 54 K HA -0.212 4.097 4.320 -0.019 0.000 0.209 54 K C 1.353 177.921 176.600 -0.054 0.000 1.048 54 K CA 2.490 58.659 56.287 -0.196 0.000 0.926 54 K CB -1.785 30.661 32.500 -0.090 0.000 0.713 54 K HN 0.752 nan 8.250 nan 0.000 0.444 55 D N 0.061 120.456 120.400 -0.009 0.000 2.264 55 D HA -0.080 4.549 4.640 -0.019 0.000 0.208 55 D C 1.626 177.939 176.300 0.021 0.000 0.966 55 D CA 1.178 55.188 54.000 0.017 0.000 0.864 55 D CB -0.434 40.377 40.800 0.019 0.000 0.933 55 D HN 0.243 nan 8.370 nan 0.000 0.499 56 V N 0.311 120.243 119.914 0.029 0.000 2.970 56 V HA -0.024 4.085 4.120 -0.019 0.000 0.260 56 V C 1.361 177.488 176.094 0.055 0.000 1.100 56 V CA 0.499 62.831 62.300 0.054 0.000 1.122 56 V CB -0.368 31.520 31.823 0.110 0.000 0.721 56 V HN 0.157 nan 8.190 nan 0.000 0.483 57 L N -0.619 120.643 121.223 0.065 0.000 2.350 57 L HA 0.241 4.569 4.340 -0.019 0.000 0.275 57 L C 1.648 178.550 176.870 0.052 0.000 1.099 57 L CA 0.042 54.937 54.840 0.093 0.000 0.808 57 L CB 1.378 43.497 42.059 0.100 0.000 1.149 57 L HN -0.008 nan 8.230 nan 0.000 0.442 58 S N 0.892 116.611 115.700 0.032 0.000 2.359 58 S HA -0.183 4.275 4.470 -0.019 0.000 0.222 58 S C 0.544 175.173 174.600 0.048 0.000 1.038 58 S CA 1.430 59.642 58.200 0.019 0.000 1.051 58 S CB -0.079 63.121 63.200 -0.000 0.000 0.944 58 S HN 0.698 nan 8.310 nan 0.000 0.433 59 E N -1.099 119.145 120.200 0.075 0.000 2.272 59 E HA 0.419 4.758 4.350 -0.019 0.000 0.269 59 E C -1.995 174.713 176.600 0.180 0.000 0.877 59 E CA -0.628 55.827 56.400 0.093 0.000 0.755 59 E CB 1.304 31.033 29.700 0.049 0.000 1.192 59 E HN 0.211 nan 8.360 nan 0.000 0.422 60 Y N 2.561 122.861 120.300 0.000 0.000 2.373 60 Y HA 0.386 4.925 4.550 -0.018 0.000 0.327 60 Y C -1.558 174.338 175.900 -0.007 0.000 1.036 60 Y CA -0.733 57.360 58.100 -0.011 0.000 1.265 60 Y CB 1.563 40.025 38.460 0.004 0.000 1.108 60 Y HN 0.383 nan 8.280 nan 0.000 0.471 61 S N 7.519 123.067 115.700 -0.253 0.000 2.667 61 S HA 0.727 5.186 4.470 -0.019 0.000 0.304 61 S C -0.601 173.825 174.600 -0.289 0.000 1.135 61 S CA -0.476 57.590 58.200 -0.222 0.000 1.125 61 S CB -0.058 63.084 63.200 -0.096 0.000 0.996 61 S HN 0.596 nan 8.310 nan 0.000 0.474 62 I N -0.065 120.306 120.570 -0.332 0.000 3.264 62 I HA 0.686 4.845 4.170 -0.019 0.000 0.315 62 I C -0.351 175.706 176.117 -0.100 0.000 1.154 62 I CA -1.144 60.041 61.300 -0.191 0.000 0.962 62 I CB 1.916 39.787 38.000 -0.215 0.000 1.265 62 I HN 0.327 nan 8.210 nan 0.000 0.463 63 D N -0.575 119.802 120.400 -0.038 0.000 2.399 63 D HA 0.156 4.785 4.640 -0.019 0.000 0.269 63 D C 0.323 176.630 176.300 0.011 0.000 1.105 63 D CA 0.074 54.067 54.000 -0.012 0.000 0.844 63 D CB 0.681 41.477 40.800 -0.006 0.000 1.372 63 D HN 0.387 nan 8.370 nan 0.000 0.517 64 S N 0.502 116.219 115.700 0.028 0.000 2.677 64 S HA 0.542 5.001 4.470 -0.019 0.000 0.283 64 S C -2.954 171.689 174.600 0.072 0.000 1.159 64 S CA -1.187 57.042 58.200 0.048 0.000 1.001 64 S CB 1.242 64.472 63.200 0.051 0.000 1.032 64 S HN -0.246 nan 8.310 nan 0.000 0.487 65 P HA 0.228 nan 4.420 nan 0.000 0.265 65 P C -0.415 176.934 177.300 0.082 0.000 1.222 65 P CA 0.074 63.233 63.100 0.097 0.000 0.767 65 P CB 0.532 32.289 31.700 0.096 0.000 0.801 66 T N -0.512 114.099 114.554 0.094 0.000 2.888 66 T HA 0.646 4.985 4.350 -0.019 0.000 0.288 66 T C -0.389 174.271 174.700 -0.067 0.000 1.063 66 T CA -0.903 61.228 62.100 0.051 0.000 1.010 66 T CB 1.524 70.465 68.868 0.121 0.000 1.214 66 T HN 0.145 nan 8.240 nan 0.000 0.533 67 S N -0.444 115.195 115.700 -0.101 0.000 2.537 67 S HA 0.664 5.123 4.470 -0.019 0.000 0.301 67 S C -1.058 173.423 174.600 -0.199 0.000 1.092 67 S CA -0.695 57.373 58.200 -0.220 0.000 1.048 67 S CB 1.223 64.330 63.200 -0.155 0.000 1.053 67 S HN 1.012 nan 8.310 nan 0.000 0.501 68 V N 5.988 125.709 119.914 -0.323 0.000 2.380 68 V HA 0.522 4.631 4.120 -0.019 0.000 0.286 68 V C -1.096 174.902 176.094 -0.161 0.000 1.015 68 V CA -0.656 61.529 62.300 -0.192 0.000 0.834 68 V CB 1.143 32.856 31.823 -0.182 0.000 1.009 68 V HN 0.933 nan 8.190 nan 0.000 0.428 69 K N 7.598 127.951 120.400 -0.079 0.000 2.273 69 K HA 0.439 4.748 4.320 -0.019 0.000 0.287 69 K C -0.446 176.143 176.600 -0.018 0.000 1.089 69 K CA -0.384 55.871 56.287 -0.055 0.000 0.909 69 K CB 1.139 33.620 32.500 -0.031 0.000 1.123 69 K HN 0.621 nan 8.250 nan 0.000 0.473 70 L N 3.065 124.277 121.223 -0.019 0.000 2.477 70 L HA -0.037 4.291 4.340 -0.019 0.000 0.272 70 L C 0.793 177.675 176.870 0.020 0.000 1.157 70 L CA -0.148 54.702 54.840 0.016 0.000 0.889 70 L CB 0.033 42.105 42.059 0.022 0.000 1.158 70 L HN 0.632 nan 8.230 nan 0.000 0.473 71 D N 4.540 124.960 120.400 0.034 0.000 2.763 71 D HA 0.060 4.689 4.640 -0.019 0.000 0.249 71 D C 0.843 177.158 176.300 0.024 0.000 1.242 71 D CA 0.207 54.226 54.000 0.031 0.000 1.494 71 D CB -0.171 40.653 40.800 0.040 0.000 1.153 71 D HN 0.334 nan 8.370 nan 0.000 0.511 72 V N 1.994 121.918 119.914 0.015 0.000 0.691 72 V HA -0.467 3.641 4.120 -0.019 0.000 0.092 72 V C 2.133 178.233 176.094 0.011 0.000 0.771 72 V CA 1.625 63.931 62.300 0.010 0.000 3.097 72 V CB -1.774 30.055 31.823 0.010 0.000 0.183 72 V HN 0.485 nan 8.190 nan 0.000 0.069 73 S N 0.992 116.698 115.700 0.010 0.000 2.343 73 S HA -0.210 4.249 4.470 -0.019 0.000 0.219 73 S C 2.100 176.712 174.600 0.020 0.000 1.033 73 S CA 2.515 60.721 58.200 0.010 0.000 1.014 73 S CB -0.685 62.519 63.200 0.007 0.000 0.915 73 S HN 1.480 nan 8.310 nan 0.000 0.435 74 S N 1.939 117.653 115.700 0.022 0.000 2.368 74 S HA -0.166 4.293 4.470 -0.019 0.000 0.226 74 S C 1.910 176.533 174.600 0.039 0.000 1.044 74 S CA 1.641 59.857 58.200 0.028 0.000 1.062 74 S CB -1.123 62.093 63.200 0.027 0.000 0.931 74 S HN 0.253 nan 8.310 nan 0.000 0.440 75 V N 2.751 122.691 119.914 0.045 0.000 2.295 75 V HA -0.102 4.006 4.120 -0.019 0.000 0.246 75 V C 3.267 179.402 176.094 0.069 0.000 1.049 75 V CA 2.482 64.819 62.300 0.061 0.000 1.024 75 V CB -1.394 30.467 31.823 0.063 0.000 0.648 75 V HN 0.839 nan 8.190 nan 0.000 0.447 76 K N -0.044 120.389 120.400 0.056 0.000 2.442 76 K HA -0.088 4.221 4.320 -0.019 0.000 0.198 76 K C 2.047 178.684 176.600 0.061 0.000 1.042 76 K CA 1.714 58.038 56.287 0.061 0.000 0.958 76 K CB -0.997 31.524 32.500 0.035 0.000 0.766 76 K HN 0.656 nan 8.250 nan 0.000 0.474 77 K N 0.402 120.830 120.400 0.047 0.000 2.323 77 K HA 0.352 4.661 4.320 -0.019 0.000 0.197 77 K C 2.027 178.651 176.600 0.041 0.000 1.043 77 K CA 0.823 57.131 56.287 0.036 0.000 0.997 77 K CB -0.309 32.205 32.500 0.023 0.000 0.807 77 K HN 0.481 nan 8.250 nan 0.000 0.497 78 I N 0.209 120.813 120.570 0.058 0.000 2.500 78 I HA -0.119 4.040 4.170 -0.019 0.000 0.252 78 I C 2.136 178.307 176.117 0.090 0.000 1.142 78 I CA 0.535 61.874 61.300 0.065 0.000 1.451 78 I CB -0.046 37.998 38.000 0.074 0.000 1.093 78 I HN 0.133 nan 8.210 nan 0.000 0.430 79 L N 0.214 121.515 121.223 0.131 0.000 1.961 79 L HA -0.189 4.140 4.340 -0.019 0.000 0.210 79 L C 2.524 179.510 176.870 0.193 0.000 1.072 79 L CA 1.765 56.743 54.840 0.230 0.000 0.749 79 L CB -0.713 41.509 42.059 0.272 0.000 0.889 79 L HN 0.068 nan 8.230 nan 0.000 0.432 80 S N -0.697 115.072 115.700 0.115 0.000 2.537 80 S HA -0.160 4.299 4.470 -0.019 0.000 0.240 80 S C 2.054 176.586 174.600 -0.113 0.000 0.981 80 S CA 1.106 59.300 58.200 -0.009 0.000 0.948 80 S CB -0.493 62.718 63.200 0.019 0.000 0.759 80 S HN 0.527 nan 8.310 nan 0.000 0.531 81 K N 0.873 121.236 120.400 -0.063 0.000 2.432 81 K HA 0.511 4.819 4.320 -0.019 0.000 0.196 81 K C 0.742 177.264 176.600 -0.130 0.000 1.038 81 K CA 0.931 57.174 56.287 -0.074 0.000 0.986 81 K CB -0.469 32.019 32.500 -0.020 0.000 0.782 81 K HN 0.495 nan 8.250 nan 0.000 0.485 82 A N 0.301 122.994 122.820 -0.211 0.000 2.295 82 A HA 0.591 4.899 4.320 -0.019 0.000 0.318 82 A C 0.738 177.914 177.584 -0.679 0.000 1.134 82 A CA 0.130 51.993 52.037 -0.290 0.000 0.827 82 A CB 0.783 19.751 19.000 -0.053 0.000 1.136 82 A HN 0.435 nan 8.150 nan 0.000 0.493 87 A N 0.757 123.602 122.820 0.042 0.000 2.602 87 A HA 0.961 5.270 4.320 -0.019 0.000 0.290 87 A C 0.132 177.725 177.584 0.016 0.000 1.114 87 A CA 0.048 52.104 52.037 0.032 0.000 0.683 87 A CB 0.987 20.019 19.000 0.052 0.000 1.281 87 A HN 1.848 nan 8.150 nan 0.000 0.416 88 T N -1.179 113.372 114.554 -0.006 0.000 2.944 88 T HA 0.735 5.074 4.350 -0.019 0.000 0.284 88 T C -0.249 174.417 174.700 -0.057 0.000 1.010 88 T CA -0.473 61.610 62.100 -0.028 0.000 1.025 88 T CB 1.194 70.040 68.868 -0.035 0.000 1.079 88 T HN 1.134 nan 8.240 nan 0.000 0.516 89 I N 0.206 120.715 120.570 -0.101 0.000 2.619 89 I HA 0.530 4.689 4.170 -0.019 0.000 0.292 89 I C -1.037 174.950 176.117 -0.217 0.000 1.100 89 I CA -0.724 60.443 61.300 -0.223 0.000 1.043 89 I CB 2.007 39.721 38.000 -0.476 0.000 1.239 89 I HN 0.899 nan 8.210 nan 0.000 0.420 90 E N 7.621 127.706 120.200 -0.192 0.000 2.210 90 E HA 0.498 4.837 4.350 -0.019 0.000 0.266 90 E C -1.870 174.656 176.600 -0.124 0.000 0.883 90 E CA -0.726 55.597 56.400 -0.128 0.000 0.761 90 E CB 1.853 31.505 29.700 -0.080 0.000 1.156 90 E HN 0.598 nan 8.360 nan 0.000 0.412 91 L N 3.334 124.519 121.223 -0.064 0.000 2.307 91 L HA 0.535 4.864 4.340 -0.019 0.000 0.284 91 L C -0.458 176.486 176.870 0.122 0.000 1.023 91 L CA -0.429 54.441 54.840 0.050 0.000 0.810 91 L CB 1.969 44.087 42.059 0.098 0.000 1.231 91 L HN 0.587 nan 8.230 nan 0.000 0.423 92 T N -0.107 114.497 114.554 0.084 0.000 2.900 92 T HA 0.522 4.860 4.350 -0.019 0.000 0.303 92 T C -0.251 174.221 174.700 -0.380 0.000 1.142 92 T CA -0.704 61.310 62.100 -0.143 0.000 1.007 92 T CB 1.800 70.585 68.868 -0.140 0.000 1.156 92 T HN 0.582 nan 8.240 nan 0.000 0.490 93 E N 0.888 120.569 120.200 -0.864 0.000 2.259 93 E HA 0.591 4.930 4.350 -0.019 0.000 0.281 93 E C -0.122 176.303 176.600 -0.291 0.000 1.027 93 E CA -0.656 55.254 56.400 -0.817 0.000 0.838 93 E CB 0.571 29.601 29.700 -1.116 0.000 1.066 93 E HN 0.623 nan 8.360 nan 0.000 0.401 94 T N 1.596 116.082 114.554 -0.114 0.000 2.950 94 T HA 0.276 4.615 4.350 -0.019 0.000 0.288 94 T C 0.706 175.405 174.700 -0.002 0.000 1.035 94 T CA -0.160 61.937 62.100 -0.005 0.000 1.028 94 T CB 1.411 70.344 68.868 0.108 0.000 1.109 94 T HN 0.684 nan 8.240 nan 0.000 0.514 95 D N 1.006 121.411 120.400 0.009 0.000 2.182 95 D HA -0.105 4.524 4.640 -0.019 0.000 0.201 95 D C 1.750 178.067 176.300 0.028 0.000 0.986 95 D CA 1.572 55.577 54.000 0.010 0.000 0.847 95 D CB 0.132 40.935 40.800 0.005 0.000 0.942 95 D HN 0.489 nan 8.370 nan 0.000 0.467 96 S N -2.339 113.386 115.700 0.042 0.000 2.650 96 S HA 0.605 5.064 4.470 -0.019 0.000 0.240 96 S C 0.729 175.374 174.600 0.076 0.000 1.007 96 S CA 0.142 58.372 58.200 0.051 0.000 0.984 96 S CB 1.255 64.478 63.200 0.039 0.000 0.910 96 S HN 0.331 nan 8.310 nan 0.000 0.509 97 G N 1.207 110.065 108.800 0.096 0.000 2.600 97 G HA2 0.403 4.352 3.960 -0.019 0.000 0.072 97 G HA3 0.403 4.352 3.960 -0.019 0.000 0.072 97 G C -1.981 173.018 174.900 0.165 0.000 1.051 97 G CA -0.094 45.086 45.100 0.133 0.000 1.230 97 G HN 0.934 nan 8.290 nan 0.000 0.547 98 L N -2.849 118.478 121.223 0.174 0.000 2.540 98 L HA 1.020 5.348 4.340 -0.019 0.000 0.256 98 L C -0.295 176.619 176.870 0.074 0.000 1.001 98 L CA -0.794 54.144 54.840 0.163 0.000 0.843 98 L CB 0.881 43.151 42.059 0.351 0.000 1.436 98 L HN 1.081 nan 8.230 nan 0.000 0.410 99 K N 1.130 121.509 120.400 -0.036 0.000 2.207 99 K HA 0.940 5.249 4.320 -0.019 0.000 0.255 99 K C -0.930 175.577 176.600 -0.155 0.000 0.941 99 K CA -0.284 55.854 56.287 -0.249 0.000 0.825 99 K CB 1.501 33.752 32.500 -0.415 0.000 1.119 99 K HN 0.731 nan 8.250 nan 0.000 0.430 100 I N 2.277 122.732 120.570 -0.192 0.000 2.465 100 I HA 0.481 4.640 4.170 -0.019 0.000 0.291 100 I C -0.618 175.419 176.117 -0.134 0.000 1.014 100 I CA -0.950 60.278 61.300 -0.120 0.000 1.093 100 I CB 1.835 39.803 38.000 -0.052 0.000 1.267 100 I HN 0.564 nan 8.210 nan 0.000 0.431 101 I N 7.017 127.516 120.570 -0.117 0.000 2.389 101 I HA 0.427 4.585 4.170 -0.019 0.000 0.288 101 I C -0.560 175.514 176.117 -0.072 0.000 0.999 101 I CA -0.488 60.760 61.300 -0.087 0.000 1.129 101 I CB 1.753 39.706 38.000 -0.079 0.000 1.288 101 I HN 0.367 nan 8.210 nan 0.000 0.444 102 I N 6.132 126.684 120.570 -0.029 0.000 2.330 102 I HA 0.422 4.581 4.170 -0.019 0.000 0.286 102 I C 0.541 176.661 176.117 0.005 0.000 1.025 102 I CA -0.272 61.026 61.300 -0.003 0.000 1.197 102 I CB 1.044 39.087 38.000 0.070 0.000 1.358 102 I HN 0.679 nan 8.210 nan 0.000 0.467 103 R N 3.372 123.868 120.500 -0.007 0.000 2.215 103 R HA 0.706 5.035 4.340 -0.019 0.000 0.336 103 R C -0.581 175.723 176.300 0.006 0.000 0.996 103 R CA 0.085 56.183 56.100 -0.002 0.000 0.847 103 R CB 0.064 30.357 30.300 -0.012 0.000 1.127 103 R HN 0.797 nan 8.270 nan 0.000 0.465 109 A N 0.065 122.890 122.820 0.008 0.000 2.346 109 A HA 0.935 5.243 4.320 -0.019 0.000 0.252 109 A C 0.515 178.105 177.584 0.011 0.000 1.089 109 A CA 0.593 52.636 52.037 0.011 0.000 0.797 109 A CB 0.685 19.694 19.000 0.014 0.000 1.047 109 A HN 1.737 nan 8.150 nan 0.000 0.494 110 K N 0.164 120.571 120.400 0.013 0.000 2.550 110 K HA 0.683 4.992 4.320 -0.019 0.000 0.252 110 K C -0.726 175.883 176.600 0.016 0.000 0.943 110 K CA -0.060 56.233 56.287 0.010 0.000 0.806 110 K CB 1.324 33.827 32.500 0.005 0.000 1.289 110 K HN 2.067 nan 8.250 nan 0.000 0.435 111 S N -0.766 114.943 115.700 0.016 0.000 2.546 111 S HA 0.856 5.315 4.470 -0.019 0.000 0.274 111 S C -0.250 174.352 174.600 0.004 0.000 1.121 111 S CA -0.127 58.086 58.200 0.022 0.000 0.887 111 S CB 1.669 64.891 63.200 0.036 0.000 1.094 111 S HN 1.568 nan 8.310 nan 0.000 0.474 112 T N -0.331 114.224 114.554 0.002 0.000 2.928 112 T HA 0.678 5.017 4.350 -0.019 0.000 0.296 112 T C -0.357 174.326 174.700 -0.029 0.000 1.000 112 T CA -0.818 61.245 62.100 -0.062 0.000 0.989 112 T CB 0.436 69.235 68.868 -0.115 0.000 1.005 112 T HN 0.971 nan 8.240 nan 0.000 0.442 113 I N 0.452 120.987 120.570 -0.060 0.000 2.389 113 I HA 0.571 4.730 4.170 -0.019 0.000 0.288 113 I C -1.169 174.926 176.117 -0.037 0.000 0.999 113 I CA -1.463 59.852 61.300 0.026 0.000 1.129 113 I CB 0.900 38.945 38.000 0.075 0.000 1.288 113 I HN 0.507 nan 8.210 nan 0.000 0.444 114 Y N 5.947 126.275 120.300 0.048 0.000 2.319 114 Y HA 0.538 5.077 4.550 -0.019 0.000 0.328 114 Y C -0.044 175.890 175.900 0.057 0.000 1.133 114 Y CA -0.141 57.987 58.100 0.047 0.000 1.265 114 Y CB 1.228 39.707 38.460 0.032 0.000 1.218 114 Y HN 0.491 nan 8.280 nan 0.000 0.508 115 I N 3.585 124.270 120.570 0.193 0.000 2.436 115 I HA 0.269 4.428 4.170 -0.019 0.000 0.289 115 I C -0.714 175.488 176.117 0.141 0.000 1.010 115 I CA -0.914 60.475 61.300 0.148 0.000 1.098 115 I CB 1.572 39.650 38.000 0.129 0.000 1.266 115 I HN 0.416 nan 8.210 nan 0.000 0.434 116 K N 5.121 125.588 120.400 0.111 0.000 2.297 116 K HA 0.773 5.082 4.320 -0.019 0.000 0.286 116 K C -0.645 176.004 176.600 0.082 0.000 1.053 116 K CA -0.337 56.003 56.287 0.090 0.000 0.940 116 K CB 1.030 33.570 32.500 0.066 0.000 1.019 116 K HN 0.658 nan 8.250 nan 0.000 0.475 117 A N 2.159 125.029 122.820 0.085 0.000 2.465 117 A HA 0.484 4.793 4.320 -0.019 0.000 0.292 117 A C -0.656 176.967 177.584 0.066 0.000 1.041 117 A CA -0.837 51.245 52.037 0.074 0.000 0.718 117 A CB 1.129 20.184 19.000 0.092 0.000 1.266 117 A HN 0.712 nan 8.150 nan 0.000 0.403 118 E N 2.130 122.355 120.200 0.042 0.000 2.324 118 E HA 0.423 4.762 4.350 -0.019 0.000 0.271 118 E C -0.217 176.402 176.600 0.031 0.000 1.028 118 E CA 0.031 56.452 56.400 0.034 0.000 0.890 118 E CB 0.155 29.868 29.700 0.021 0.000 1.004 118 E HN 0.643 nan 8.360 nan 0.000 0.431 119 K N 0.670 121.097 120.400 0.045 0.000 2.098 119 K HA 0.752 5.060 4.320 -0.019 0.000 0.258 119 K C 0.368 176.982 176.600 0.023 0.000 0.973 119 K CA -0.122 56.193 56.287 0.046 0.000 0.898 119 K CB 2.033 34.592 32.500 0.097 0.000 1.057 119 K HN 0.690 nan 8.250 nan 0.000 0.447 120 G N 0.236 109.039 108.800 0.005 0.000 2.664 120 G HA2 0.105 4.054 3.960 -0.019 0.000 0.303 120 G HA3 0.105 4.054 3.960 -0.019 0.000 0.303 120 G C -1.645 173.252 174.900 -0.006 0.000 1.243 120 G CA -0.564 44.535 45.100 -0.001 0.000 0.826 120 G HN 0.489 nan 8.290 nan 0.000 0.498 121 Q N 0.377 120.172 119.800 -0.008 0.000 2.288 121 Q HA 0.454 4.782 4.340 -0.019 0.000 0.258 121 Q C 0.228 176.218 176.000 -0.016 0.000 0.957 121 Q CA -0.453 55.349 55.803 -0.002 0.000 0.919 121 Q CB 1.544 30.285 28.738 0.005 0.000 1.185 121 Q HN 0.548 nan 8.270 nan 0.000 0.408 122 V N 4.566 124.475 119.914 -0.009 0.000 2.720 122 V HA -0.066 4.043 4.120 -0.019 0.000 0.307 122 V C -0.206 175.905 176.094 0.029 0.000 1.071 122 V CA 0.816 63.107 62.300 -0.014 0.000 1.199 122 V CB 0.678 32.515 31.823 0.025 0.000 0.900 122 V HN 0.891 nan 8.190 nan 0.000 0.494 123 E N 4.310 124.539 120.200 0.049 0.000 2.284 123 E HA 0.434 4.773 4.350 -0.019 0.000 0.255 123 E C -0.870 175.879 176.600 0.248 0.000 1.052 123 E CA -0.884 55.584 56.400 0.114 0.000 0.904 123 E CB 0.753 30.499 29.700 0.076 0.000 1.217 123 E HN 0.666 nan 8.360 nan 0.000 0.438 124 Q N 0.918 120.806 119.800 0.146 0.000 2.230 124 Q HA 0.237 4.566 4.340 -0.019 0.000 0.248 124 Q C -0.398 175.587 176.000 -0.025 0.000 0.915 124 Q CA -0.195 55.637 55.803 0.048 0.000 0.900 124 Q CB 1.286 30.017 28.738 -0.013 0.000 1.229 124 Q HN 0.434 nan 8.270 nan 0.000 0.439 125 L N 2.950 123.989 121.223 -0.306 0.000 2.719 125 L HA 0.164 4.493 4.340 -0.019 0.000 0.236 125 L C -0.494 176.217 176.870 -0.265 0.000 1.285 125 L CA -0.039 54.507 54.840 -0.490 0.000 1.222 125 L CB 0.111 41.612 42.059 -0.930 0.000 1.493 125 L HN 0.498 nan 8.230 nan 0.000 0.415 126 T N 1.140 115.596 114.554 -0.164 0.000 2.784 126 T HA 0.096 4.434 4.350 -0.019 0.000 0.291 126 T C -0.013 174.579 174.700 -0.180 0.000 0.942 126 T CA 0.317 62.328 62.100 -0.149 0.000 1.161 126 T CB 0.771 69.571 68.868 -0.114 0.000 0.885 126 T HN 0.450 nan 8.240 nan 0.000 0.534 127 E N 3.229 123.304 120.200 -0.208 0.000 2.293 127 E HA 0.397 4.736 4.350 -0.019 0.000 0.270 127 E C -2.537 173.834 176.600 -0.381 0.000 0.879 127 E CA -2.536 53.691 56.400 -0.288 0.000 0.756 127 E CB 1.246 30.839 29.700 -0.179 0.000 1.208 127 E HN 0.270 nan 8.360 nan 0.000 0.428 128 P HA -0.014 nan 4.420 nan 0.000 0.259 128 P C -1.224 175.828 177.300 -0.413 0.000 1.163 128 P CA 0.511 63.206 63.100 -0.674 0.000 0.760 128 P CB 0.166 31.054 31.700 -1.354 0.000 0.762 129 K N 2.543 122.804 120.400 -0.233 0.000 2.290 129 K HA 0.545 4.854 4.320 -0.019 0.000 0.250 129 K C -0.706 175.856 176.600 -0.065 0.000 1.092 129 K CA -0.552 55.666 56.287 -0.115 0.000 1.006 129 K CB 0.752 33.197 32.500 -0.091 0.000 1.549 129 K HN 0.418 nan 8.250 nan 0.000 0.436 130 V N 0.998 120.905 119.914 -0.011 0.000 3.147 130 V HA 0.519 4.628 4.120 -0.019 0.000 0.306 130 V C -1.679 174.472 176.094 0.096 0.000 1.209 130 V CA -1.110 61.215 62.300 0.043 0.000 1.023 130 V CB 2.565 34.421 31.823 0.055 0.000 1.059 130 V HN 0.833 nan 8.190 nan 0.000 0.435 131 N N 4.078 122.824 118.700 0.076 0.000 2.425 131 N HA 0.491 5.220 4.740 -0.019 0.000 0.268 131 N C -1.245 174.309 175.510 0.073 0.000 0.991 131 N CA -0.431 52.659 53.050 0.067 0.000 0.931 131 N CB 1.486 39.995 38.487 0.036 0.000 1.130 131 N HN 0.389 nan 8.380 nan 0.000 0.493 132 L N 1.963 123.224 121.223 0.063 0.000 2.257 132 L HA 0.367 4.696 4.340 -0.019 0.000 0.290 132 L C 1.465 178.311 176.870 -0.041 0.000 1.044 132 L CA -0.410 54.445 54.840 0.026 0.000 0.810 132 L CB 0.298 42.368 42.059 0.019 0.000 1.193 132 L HN 0.530 nan 8.230 nan 0.000 0.425 133 A N 3.973 126.758 122.820 -0.059 0.000 2.119 133 A HA 0.158 4.467 4.320 -0.019 0.000 0.217 133 A C 0.773 178.273 177.584 -0.141 0.000 1.153 133 A CA 0.591 52.583 52.037 -0.074 0.000 0.692 133 A CB 0.230 19.203 19.000 -0.045 0.000 0.799 133 A HN 0.422 nan 8.150 nan 0.000 0.458 134 V N 2.154 121.898 119.914 -0.282 0.000 2.540 134 V HA 0.444 4.553 4.120 -0.019 0.000 0.302 134 V C -0.920 174.969 176.094 -0.342 0.000 1.035 134 V CA -0.887 61.175 62.300 -0.397 0.000 0.873 134 V CB 1.568 32.884 31.823 -0.845 0.000 0.992 134 V HN 0.661 nan 8.190 nan 0.000 0.428 135 N N 3.568 122.193 118.700 -0.125 0.000 2.484 135 N HA 0.667 5.396 4.740 -0.019 0.000 0.269 135 N C -1.427 174.155 175.510 0.121 0.000 1.237 135 N CA -0.549 52.453 53.050 -0.080 0.000 0.838 135 N CB 3.147 41.561 38.487 -0.122 0.000 1.593 135 N HN 0.567 nan 8.380 nan 0.000 0.485 136 F N -2.186 117.771 119.950 0.011 0.000 2.654 136 F HA 0.675 5.189 4.527 -0.022 0.000 0.308 136 F C -1.272 174.549 175.800 0.036 0.000 1.108 136 F CA -0.753 57.267 58.000 0.033 0.000 0.957 136 F CB 1.554 40.594 39.000 0.067 0.000 1.309 136 F HN 0.309 nan 8.300 nan 0.000 0.446 137 T N 1.175 115.856 114.554 0.211 0.000 2.855 137 T HA 0.716 5.055 4.350 -0.019 0.000 0.281 137 T C -0.722 174.094 174.700 0.193 0.000 1.007 137 T CA -0.530 61.639 62.100 0.116 0.000 1.009 137 T CB 1.782 70.689 68.868 0.066 0.000 0.983 137 T HN 0.966 nan 8.240 nan 0.000 0.455 138 T N 0.892 115.534 114.554 0.146 0.000 2.718 138 T HA 0.293 4.631 4.350 -0.019 0.000 0.306 138 T C -1.390 173.365 174.700 0.090 0.000 1.485 138 T CA -0.711 61.473 62.100 0.141 0.000 0.997 138 T CB 1.239 70.231 68.868 0.207 0.000 1.504 138 T HN 0.508 nan 8.240 nan 0.000 0.497 139 D N 1.114 121.562 120.400 0.080 0.000 2.335 139 D HA 0.292 4.921 4.640 -0.019 0.000 0.236 139 D C 1.405 177.739 176.300 0.057 0.000 1.297 139 D CA 0.880 54.916 54.000 0.061 0.000 0.906 139 D CB 0.528 41.361 40.800 0.055 0.000 1.164 139 D HN 0.788 nan 8.370 nan 0.000 0.469 140 E N -0.315 119.911 120.200 0.044 0.000 2.122 140 E HA -0.120 4.219 4.350 -0.019 0.000 0.190 140 E C 1.924 178.540 176.600 0.027 0.000 0.977 140 E CA 1.297 57.715 56.400 0.030 0.000 0.820 140 E CB -0.792 28.928 29.700 0.033 0.000 0.770 140 E HN 0.460 nan 8.360 nan 0.000 0.462 141 S N 0.532 116.251 115.700 0.032 0.000 2.370 141 S HA -0.177 4.282 4.470 -0.019 0.000 0.226 141 S C 2.245 176.873 174.600 0.046 0.000 1.033 141 S CA 1.436 59.655 58.200 0.031 0.000 1.011 141 S CB -0.693 62.524 63.200 0.029 0.000 0.852 141 S HN 0.371 nan 8.310 nan 0.000 0.457 142 V N 1.740 121.693 119.914 0.065 0.000 2.287 142 V HA -0.139 3.969 4.120 -0.019 0.000 0.248 142 V C 2.598 178.760 176.094 0.114 0.000 1.053 142 V CA 1.726 64.081 62.300 0.091 0.000 1.027 142 V CB -0.920 30.968 31.823 0.108 0.000 0.646 142 V HN 0.352 nan 8.190 nan 0.000 0.447 143 L N 0.363 121.650 121.223 0.106 0.000 2.083 143 L HA -0.118 4.210 4.340 -0.019 0.000 0.209 143 L C 2.256 179.164 176.870 0.064 0.000 1.083 143 L CA 1.720 56.625 54.840 0.109 0.000 0.752 143 L CB -1.267 40.806 42.059 0.022 0.000 0.899 143 L HN 0.363 nan 8.230 nan 0.000 0.433 144 N N -0.772 117.940 118.700 0.020 0.000 2.142 144 N HA -0.124 4.605 4.740 -0.019 0.000 0.186 144 N C 1.951 177.475 175.510 0.024 0.000 1.023 144 N CA 1.335 54.384 53.050 -0.001 0.000 0.852 144 N CB -0.295 38.183 38.487 -0.014 0.000 0.998 144 N HN 0.141 nan 8.380 nan 0.000 0.424 145 V N 2.279 122.218 119.914 0.042 0.000 2.233 145 V HA -0.230 3.879 4.120 -0.019 0.000 0.247 145 V C 2.360 178.478 176.094 0.040 0.000 1.050 145 V CA 1.452 63.776 62.300 0.039 0.000 1.010 145 V CB -0.534 31.324 31.823 0.058 0.000 0.637 145 V HN 0.211 nan 8.190 nan 0.000 0.444 146 I N 0.450 121.081 120.570 0.102 0.000 2.151 146 I HA -0.308 3.851 4.170 -0.019 0.000 0.243 146 I C 2.671 178.836 176.117 0.081 0.000 1.080 146 I CA 1.701 63.072 61.300 0.118 0.000 1.339 146 I CB -0.693 37.438 38.000 0.219 0.000 1.039 146 I HN 0.321 nan 8.210 nan 0.000 0.409 147 A N 0.678 123.610 122.820 0.186 0.000 1.908 147 A HA -0.182 4.127 4.320 -0.019 0.000 0.218 147 A C 2.532 180.140 177.584 0.040 0.000 1.181 147 A CA 2.041 54.197 52.037 0.198 0.000 0.627 147 A CB -0.836 18.223 19.000 0.098 0.000 0.818 147 A HN 0.459 nan 8.150 nan 0.000 0.445 148 A N -0.259 122.553 122.820 -0.014 0.000 1.929 148 A HA -0.111 4.198 4.320 -0.019 0.000 0.216 148 A C 1.762 179.271 177.584 -0.125 0.000 1.176 148 A CA 1.711 53.715 52.037 -0.054 0.000 0.628 148 A CB -0.495 18.479 19.000 -0.043 0.000 0.816 148 A HN 0.443 nan 8.150 nan 0.000 0.444 149 D N 0.011 120.282 120.400 -0.214 0.000 2.117 149 D HA -0.139 4.490 4.640 -0.019 0.000 0.197 149 D C 2.281 178.259 176.300 -0.536 0.000 0.987 149 D CA 2.022 55.747 54.000 -0.458 0.000 0.829 149 D CB -0.555 39.763 40.800 -0.804 0.000 0.961 149 D HN 0.436 nan 8.370 nan 0.000 0.460 150 V N -0.201 119.466 119.914 -0.413 0.000 2.323 150 V HA -0.166 3.942 4.120 -0.019 0.000 0.244 150 V C 2.389 178.408 176.094 -0.126 0.000 1.041 150 V CA 2.225 64.371 62.300 -0.256 0.000 1.025 150 V CB -1.674 30.069 31.823 -0.134 0.000 0.656 150 V HN 0.197 nan 8.190 nan 0.000 0.451 151 T N -1.049 113.459 114.554 -0.078 0.000 2.962 151 T HA -0.091 4.247 4.350 -0.019 0.000 0.270 151 T C 1.833 176.503 174.700 -0.050 0.000 1.088 151 T CA 1.657 63.734 62.100 -0.038 0.000 1.127 151 T CB -0.487 68.373 68.868 -0.013 0.000 0.883 151 T HN 0.440 nan 8.240 nan 0.000 0.493 152 L N 0.625 121.799 121.223 -0.082 0.000 2.156 152 L HA 0.197 4.526 4.340 -0.019 0.000 0.208 152 L C 2.322 179.158 176.870 -0.056 0.000 1.095 152 L CA 1.067 55.865 54.840 -0.069 0.000 0.770 152 L CB -0.123 41.882 42.059 -0.090 0.000 0.914 152 L HN 0.146 nan 8.230 nan 0.000 0.439 153 V N -1.277 118.595 119.914 -0.069 0.000 2.672 153 V HA 0.431 4.540 4.120 -0.019 0.000 0.242 153 V C 1.163 177.248 176.094 -0.016 0.000 1.059 153 V CA 0.767 63.047 62.300 -0.033 0.000 1.081 153 V CB 0.150 31.962 31.823 -0.019 0.000 0.752 153 V HN 0.509 nan 8.190 nan 0.000 0.472 154 G N -1.460 107.327 108.800 -0.020 0.000 2.682 154 G HA2 0.511 4.460 3.960 -0.019 0.000 0.303 154 G HA3 0.511 4.460 3.960 -0.019 0.000 0.303 154 G C 0.094 174.990 174.900 -0.006 0.000 1.341 154 G CA 0.565 45.660 45.100 -0.008 0.000 0.784 154 G HN 0.024 nan 8.290 nan 0.000 0.497 155 E N -1.118 119.083 120.200 0.001 0.000 2.400 155 E HA 0.337 4.675 4.350 -0.019 0.000 0.195 155 E C 0.740 177.350 176.600 0.016 0.000 1.012 155 E CA 1.156 57.562 56.400 0.010 0.000 0.875 155 E CB 0.285 29.992 29.700 0.011 0.000 0.859 155 E HN 0.576 nan 8.360 nan 0.000 0.498 156 E N -0.664 119.540 120.200 0.006 0.000 2.222 156 E HA 0.583 4.922 4.350 -0.019 0.000 0.267 156 E C -0.911 175.682 176.600 -0.013 0.000 0.884 156 E CA -0.649 55.753 56.400 0.002 0.000 0.764 156 E CB 1.604 31.298 29.700 -0.010 0.000 1.169 156 E HN 0.329 nan 8.360 nan 0.000 0.413 157 M N 4.020 123.610 119.600 -0.017 0.000 2.436 157 M HA 0.452 4.920 4.480 -0.019 0.000 0.331 157 M C -1.223 175.034 176.300 -0.071 0.000 1.135 157 M CA -0.694 54.569 55.300 -0.061 0.000 0.987 157 M CB 1.400 33.920 32.600 -0.133 0.000 1.687 157 M HN 0.456 nan 8.290 nan 0.000 0.445 158 R N 5.229 125.668 120.500 -0.102 0.000 2.422 158 R HA 0.504 4.832 4.340 -0.019 0.000 0.307 158 R C -1.821 174.376 176.300 -0.171 0.000 1.004 158 R CA -0.410 55.615 56.100 -0.125 0.000 0.882 158 R CB 1.321 31.558 30.300 -0.106 0.000 1.164 158 R HN 0.900 nan 8.270 nan 0.000 0.489 159 I N 3.459 123.895 120.570 -0.223 0.000 2.428 159 I HA 0.397 4.555 4.170 -0.019 0.000 0.296 159 I C -0.803 175.093 176.117 -0.368 0.000 0.985 159 I CA 0.065 61.146 61.300 -0.364 0.000 1.260 159 I CB 1.379 39.036 38.000 -0.572 0.000 1.389 159 I HN 0.834 nan 8.210 nan 0.000 0.484 160 S N 2.973 118.556 115.700 -0.194 0.000 2.588 160 S HA 0.490 4.948 4.470 -0.019 0.000 0.269 160 S C -0.603 174.113 174.600 0.193 0.000 1.157 160 S CA -0.808 57.422 58.200 0.050 0.000 0.824 160 S CB 1.383 64.596 63.200 0.022 0.000 1.126 160 S HN 0.699 nan 8.310 nan 0.000 0.464 161 T N -0.890 113.822 114.554 0.263 0.000 2.909 161 T HA 0.719 5.058 4.350 -0.019 0.000 0.289 161 T C -0.514 174.264 174.700 0.130 0.000 1.005 161 T CA -0.336 61.883 62.100 0.198 0.000 1.084 161 T CB 1.034 70.002 68.868 0.167 0.000 0.975 161 T HN 0.807 nan 8.240 nan 0.000 0.509 162 E N 1.293 121.565 120.200 0.120 0.000 2.432 162 E HA 0.303 4.641 4.350 -0.019 0.000 0.272 162 E C 0.070 176.715 176.600 0.075 0.000 0.937 162 E CA -0.351 56.117 56.400 0.114 0.000 0.812 162 E CB 0.480 30.299 29.700 0.198 0.000 1.377 162 E HN 0.906 nan 8.360 nan 0.000 0.399 163 E N 1.811 122.038 120.200 0.046 0.000 3.357 163 E HA -0.303 4.036 4.350 -0.019 0.000 0.416 163 E C -0.144 176.470 176.600 0.023 0.000 1.565 163 E CA 2.210 58.623 56.400 0.022 0.000 1.422 163 E CB -0.626 29.073 29.700 -0.002 0.000 1.536 163 E HN 0.734 nan 8.360 nan 0.000 0.459 164 D N 1.252 121.657 120.400 0.008 0.000 2.460 164 D HA 0.258 4.887 4.640 -0.019 0.000 0.229 164 D C -0.003 176.304 176.300 0.012 0.000 1.170 164 D CA 0.881 54.886 54.000 0.009 0.000 0.827 164 D CB -0.069 40.730 40.800 -0.002 0.000 0.973 164 D HN 0.355 nan 8.370 nan 0.000 0.496 165 K N 0.099 120.519 120.400 0.034 0.000 2.340 165 K HA 0.657 4.966 4.320 -0.019 0.000 0.244 165 K C -0.895 175.751 176.600 0.077 0.000 0.973 165 K CA -0.782 55.541 56.287 0.061 0.000 0.828 165 K CB 1.504 34.069 32.500 0.109 0.000 1.226 165 K HN 0.032 nan 8.250 nan 0.000 0.437 166 I N 1.815 122.399 120.570 0.022 0.000 2.354 166 I HA 0.380 4.538 4.170 -0.019 0.000 0.292 166 I C 0.134 176.226 176.117 -0.041 0.000 0.989 166 I CA -0.702 60.581 61.300 -0.028 0.000 1.188 166 I CB 1.842 39.672 38.000 -0.283 0.000 1.342 166 I HN 0.657 nan 8.210 nan 0.000 0.457 167 K N 7.280 127.635 120.400 -0.074 0.000 2.307 167 K HA 0.630 4.939 4.320 -0.019 0.000 0.263 167 K C -1.277 175.148 176.600 -0.292 0.000 0.973 167 K CA -0.480 55.630 56.287 -0.296 0.000 0.846 167 K CB 1.008 33.372 32.500 -0.228 0.000 1.100 167 K HN 0.526 nan 8.250 nan 0.000 0.438 168 I N 3.565 123.915 120.570 -0.367 0.000 2.404 168 I HA 0.275 4.433 4.170 -0.019 0.000 0.293 168 I C -0.483 175.471 176.117 -0.271 0.000 0.992 168 I CA -0.511 60.635 61.300 -0.258 0.000 1.149 168 I CB 1.866 39.769 38.000 -0.162 0.000 1.315 168 I HN 0.586 nan 8.210 nan 0.000 0.446 169 E N 4.693 124.791 120.200 -0.170 0.000 2.293 169 E HA 0.825 5.164 4.350 -0.019 0.000 0.270 169 E C -1.260 175.331 176.600 -0.014 0.000 0.879 169 E CA -0.849 55.480 56.400 -0.117 0.000 0.756 169 E CB 2.824 32.441 29.700 -0.138 0.000 1.208 169 E HN 0.651 nan 8.360 nan 0.000 0.428 170 A N 1.081 123.939 122.820 0.063 0.000 2.593 170 A HA 0.981 5.290 4.320 -0.019 0.000 0.290 170 A C -0.844 176.771 177.584 0.051 0.000 1.126 170 A CA -0.270 51.800 52.037 0.055 0.000 0.695 170 A CB 2.149 21.194 19.000 0.074 0.000 1.290 170 A HN 0.742 nan 8.150 nan 0.000 0.414 171 G N -0.347 108.469 108.800 0.026 0.000 2.350 171 G HA2 0.339 4.288 3.960 -0.019 0.000 0.274 171 G HA3 0.339 4.288 3.960 -0.019 0.000 0.274 171 G C -0.402 174.502 174.900 0.007 0.000 1.621 171 G CA 0.144 45.257 45.100 0.021 0.000 0.935 171 G HN 0.628 nan 8.290 nan 0.000 0.694 172 E N 0.615 120.819 120.200 0.006 0.000 2.052 172 E HA 0.074 4.413 4.350 -0.019 0.000 0.192 172 E C 0.591 177.192 176.600 0.001 0.000 0.958 172 E CA 0.362 56.763 56.400 0.002 0.000 0.835 172 E CB 0.558 30.259 29.700 0.002 0.000 0.811 172 E HN 0.460 nan 8.360 nan 0.000 0.462 173 E N -0.594 119.608 120.200 0.003 0.000 2.873 173 E HA 0.225 4.563 4.350 -0.019 0.000 0.232 173 E C -0.229 176.373 176.600 0.004 0.000 1.123 173 E CA 0.138 56.539 56.400 0.002 0.000 0.809 173 E CB 0.610 30.311 29.700 0.002 0.000 1.366 173 E HN 0.472 nan 8.360 nan 0.000 0.400 174 G N 4.203 113.005 108.800 0.004 0.000 2.284 174 G HA2 -0.357 3.592 3.960 -0.019 0.000 0.261 174 G HA3 -0.357 3.592 3.960 -0.019 0.000 0.261 174 G C 0.186 175.091 174.900 0.008 0.000 0.997 174 G CA 0.915 46.017 45.100 0.005 0.000 0.621 174 G HN 0.482 nan 8.290 nan 0.000 0.534 175 K N 0.739 121.146 120.400 0.011 0.000 2.292 175 K HA 0.723 5.032 4.320 -0.019 0.000 0.270 175 K C 0.252 176.869 176.600 0.028 0.000 1.062 175 K CA -0.990 55.308 56.287 0.018 0.000 0.916 175 K CB 1.226 33.736 32.500 0.017 0.000 1.166 175 K HN 0.152 nan 8.250 nan 0.000 0.458 176 R N 2.208 122.729 120.500 0.034 0.000 2.875 176 R HA 0.394 4.723 4.340 -0.019 0.000 0.251 176 R C -1.181 175.181 176.300 0.103 0.000 1.123 176 R CA -0.949 55.178 56.100 0.045 0.000 1.064 176 R CB 0.860 31.166 30.300 0.009 0.000 1.205 176 R HN 0.712 nan 8.270 nan 0.000 0.503 177 Y N -0.323 119.947 120.300 -0.050 0.000 2.442 177 Y HA 0.486 5.040 4.550 0.007 0.000 0.344 177 Y C -1.476 174.365 175.900 -0.098 0.000 0.976 177 Y CA -0.742 57.322 58.100 -0.060 0.000 1.040 177 Y CB 1.669 40.094 38.460 -0.057 0.000 1.228 177 Y HN 0.222 nan 8.280 nan 0.000 0.451 178 V N 4.620 124.034 119.914 -0.834 0.000 2.638 178 V HA 0.929 5.037 4.120 -0.019 0.000 0.306 178 V C -0.745 174.756 176.094 -0.987 0.000 1.052 178 V CA -0.585 61.246 62.300 -0.782 0.000 0.885 178 V CB 1.287 32.843 31.823 -0.444 0.000 0.999 178 V HN 0.993 nan 8.190 nan 0.000 0.424 179 A N 3.988 126.289 122.820 -0.864 0.000 2.393 179 A HA 0.929 5.238 4.320 -0.019 0.000 0.306 179 A C -1.404 175.845 177.584 -0.558 0.000 1.050 179 A CA -0.387 51.321 52.037 -0.549 0.000 0.724 179 A CB 1.215 20.043 19.000 -0.287 0.000 1.248 179 A HN 0.654 nan 8.150 nan 0.000 0.424 180 F N 1.674 121.547 119.950 -0.130 0.000 2.467 180 F HA 0.611 5.131 4.527 -0.013 0.000 0.336 180 F C -0.182 175.562 175.800 -0.093 0.000 1.123 180 F CA -0.417 57.520 58.000 -0.105 0.000 0.964 180 F CB 1.933 40.880 39.000 -0.088 0.000 1.136 180 F HN 0.361 nan 8.300 nan 0.000 0.447 181 L N 5.830 127.089 121.223 0.060 0.000 2.362 181 L HA 0.723 5.052 4.340 -0.019 0.000 0.275 181 L C -0.401 176.445 176.870 -0.040 0.000 0.998 181 L CA -0.725 54.093 54.840 -0.037 0.000 0.820 181 L CB 1.833 43.779 42.059 -0.187 0.000 1.270 181 L HN 0.681 nan 8.230 nan 0.000 0.415 182 M N -0.035 119.553 119.600 -0.019 0.000 2.683 182 M HA 0.641 5.110 4.480 -0.019 0.000 0.274 182 M C -0.460 175.838 176.300 -0.002 0.000 1.272 182 M CA -1.005 54.286 55.300 -0.014 0.000 0.833 182 M CB 1.713 34.309 32.600 -0.006 0.000 1.708 182 M HN 0.344 nan 8.290 nan 0.000 0.463 183 K N 0.960 121.363 120.400 0.005 0.000 2.504 183 K HA 0.115 4.424 4.320 -0.019 0.000 0.278 183 K C 0.228 176.837 176.600 0.015 0.000 1.025 183 K CA 1.219 57.516 56.287 0.017 0.000 1.093 183 K CB -1.184 31.325 32.500 0.016 0.000 0.873 183 K HN 0.868 nan 8.250 nan 0.000 0.483 184 D N -0.277 120.136 120.400 0.023 0.000 2.705 184 D HA -0.136 4.493 4.640 -0.019 0.000 0.187 184 D C -0.476 175.836 176.300 0.021 0.000 1.015 184 D CA 2.135 56.148 54.000 0.021 0.000 1.030 184 D CB -0.635 40.173 40.800 0.014 0.000 1.100 184 D HN 0.709 nan 8.370 nan 0.000 0.439 185 K N -0.271 120.141 120.400 0.019 0.000 2.865 185 K HA 0.272 4.581 4.320 -0.019 0.000 0.215 185 K C -2.252 174.362 176.600 0.023 0.000 1.120 185 K CA -0.791 55.509 56.287 0.021 0.000 1.037 185 K CB 2.232 34.740 32.500 0.014 0.000 1.233 185 K HN -0.089 nan 8.250 nan 0.000 0.577 186 P HA 0.098 nan 4.420 nan 0.000 0.275 186 P C -0.305 177.028 177.300 0.055 0.000 1.310 186 P CA -0.190 62.936 63.100 0.043 0.000 0.904 186 P CB 0.408 32.140 31.700 0.054 0.000 1.381 187 L N 0.512 121.766 121.223 0.052 0.000 2.540 187 L HA 0.043 4.372 4.340 -0.019 0.000 0.276 187 L C 1.783 178.700 176.870 0.077 0.000 1.212 187 L CA 0.139 55.030 54.840 0.084 0.000 0.893 187 L CB 0.140 42.237 42.059 0.064 0.000 1.138 187 L HN -0.118 nan 8.230 nan 0.000 0.491 188 K N 1.572 122.027 120.400 0.092 0.000 2.031 188 K HA -0.001 4.308 4.320 -0.019 0.000 0.205 188 K C 0.167 176.806 176.600 0.066 0.000 1.049 188 K CA 1.043 57.371 56.287 0.069 0.000 0.939 188 K CB 0.200 32.739 32.500 0.065 0.000 0.717 188 K HN 0.534 nan 8.250 nan 0.000 0.438 189 E N -0.136 120.116 120.200 0.087 0.000 2.367 189 E HA 0.369 4.707 4.350 -0.019 0.000 0.273 189 E C -1.554 175.115 176.600 0.116 0.000 0.903 189 E CA -0.849 55.598 56.400 0.079 0.000 0.764 189 E CB 2.242 31.977 29.700 0.060 0.000 1.252 189 E HN -0.115 nan 8.360 nan 0.000 0.446 190 L N 0.456 121.734 121.223 0.092 0.000 2.464 190 L HA 0.545 4.874 4.340 -0.019 0.000 0.266 190 L C -1.404 175.509 176.870 0.072 0.000 0.965 190 L CA -0.208 54.698 54.840 0.111 0.000 0.833 190 L CB 2.200 44.304 42.059 0.077 0.000 1.296 190 L HN 0.434 nan 8.230 nan 0.000 0.405 191 S N 5.538 121.282 115.700 0.073 0.000 2.733 191 S HA 0.713 5.172 4.470 -0.019 0.000 0.294 191 S C -1.055 173.550 174.600 0.010 0.000 1.149 191 S CA -0.418 57.800 58.200 0.031 0.000 1.034 191 S CB 0.504 63.714 63.200 0.015 0.000 1.015 191 S HN 0.524 nan 8.310 nan 0.000 0.486 192 I N 4.806 125.378 120.570 0.003 0.000 2.428 192 I HA 0.319 4.478 4.170 -0.019 0.000 0.279 192 I C 0.144 176.253 176.117 -0.014 0.000 1.040 192 I CA -0.555 60.737 61.300 -0.014 0.000 1.171 192 I CB 1.486 39.490 38.000 0.008 0.000 1.312 192 I HN 0.565 nan 8.210 nan 0.000 0.470 193 D N 3.327 123.710 120.400 -0.027 0.000 2.149 193 D HA 0.005 4.633 4.640 -0.019 0.000 0.201 193 D C 0.503 176.799 176.300 -0.008 0.000 0.972 193 D CA 1.377 55.367 54.000 -0.016 0.000 0.835 193 D CB 0.437 41.224 40.800 -0.020 0.000 0.966 193 D HN 0.461 nan 8.370 nan 0.000 0.476 194 T N -1.447 113.101 114.554 -0.011 0.000 2.821 194 T HA 0.302 4.641 4.350 -0.019 0.000 0.306 194 T C -0.476 174.233 174.700 0.016 0.000 1.313 194 T CA -0.998 61.105 62.100 0.006 0.000 1.012 194 T CB 1.996 70.870 68.868 0.010 0.000 1.298 194 T HN -0.027 nan 8.240 nan 0.000 0.502 195 S N 0.430 116.150 115.700 0.034 0.000 2.533 195 S HA 0.623 5.082 4.470 -0.019 0.000 0.282 195 S C -0.071 174.579 174.600 0.084 0.000 1.304 195 S CA -0.494 57.743 58.200 0.060 0.000 1.063 195 S CB 0.128 63.362 63.200 0.057 0.000 0.881 195 S HN 1.284 nan 8.310 nan 0.000 0.493 196 A N 2.308 125.217 122.820 0.148 0.000 2.455 196 A HA 0.766 5.075 4.320 -0.019 0.000 0.300 196 A C -0.384 177.404 177.584 0.341 0.000 1.040 196 A CA -0.680 51.493 52.037 0.226 0.000 0.697 196 A CB 1.913 21.038 19.000 0.210 0.000 1.265 196 A HN 1.115 nan 8.150 nan 0.000 0.407 197 S N 0.737 116.575 115.700 0.229 0.000 2.538 197 S HA 0.850 5.308 4.470 -0.019 0.000 0.288 197 S C -0.915 173.722 174.600 0.062 0.000 1.108 197 S CA -0.243 58.031 58.200 0.123 0.000 0.971 197 S CB 1.475 64.707 63.200 0.054 0.000 1.041 197 S HN 1.409 nan 8.310 nan 0.000 0.483 198 S N 2.038 117.704 115.700 -0.055 0.000 2.535 198 S HA 0.659 5.118 4.470 -0.019 0.000 0.272 198 S C -1.460 172.915 174.600 -0.375 0.000 1.149 198 S CA -0.516 57.569 58.200 -0.192 0.000 0.888 198 S CB 1.739 64.898 63.200 -0.068 0.000 1.110 198 S HN 0.697 nan 8.310 nan 0.000 0.463 199 S N 2.530 117.917 115.700 -0.522 0.000 2.472 199 S HA 0.798 5.257 4.470 -0.019 0.000 0.303 199 S C -1.617 172.578 174.600 -0.675 0.000 1.099 199 S CA -0.450 57.496 58.200 -0.423 0.000 1.077 199 S CB 0.751 63.819 63.200 -0.221 0.000 1.031 199 S HN 0.593 nan 8.310 nan 0.000 0.487 200 Y N 0.006 120.279 120.300 -0.044 0.000 2.581 200 Y HA 0.487 5.023 4.550 -0.024 0.000 0.345 200 Y C 0.411 176.316 175.900 0.008 0.000 1.036 200 Y CA -1.041 57.062 58.100 0.004 0.000 1.042 200 Y CB 1.398 39.876 38.460 0.030 0.000 1.289 200 Y HN 0.570 nan 8.280 nan 0.000 0.471 201 S N 1.130 116.954 115.700 0.208 0.000 2.498 201 S HA 0.282 4.741 4.470 -0.019 0.000 0.281 201 S C 1.103 175.792 174.600 0.149 0.000 1.265 201 S CA 0.175 58.456 58.200 0.135 0.000 1.071 201 S CB 0.439 63.712 63.200 0.121 0.000 0.894 201 S HN 0.874 nan 8.310 nan 0.000 0.491 202 A N 5.643 128.522 122.820 0.097 0.000 1.892 202 A HA -0.107 4.202 4.320 -0.019 0.000 0.218 202 A C 2.179 179.841 177.584 0.131 0.000 1.188 202 A CA 1.556 53.651 52.037 0.097 0.000 0.631 202 A CB -0.724 18.298 19.000 0.037 0.000 0.822 202 A HN 0.874 nan 8.150 nan 0.000 0.447 203 E N -0.643 119.609 120.200 0.087 0.000 2.058 203 E HA -0.197 4.141 4.350 -0.019 0.000 0.194 203 E C 2.099 178.745 176.600 0.077 0.000 0.997 203 E CA 1.367 57.807 56.400 0.067 0.000 0.801 203 E CB -0.397 29.331 29.700 0.048 0.000 0.746 203 E HN 0.523 nan 8.360 nan 0.000 0.450 204 M N -0.437 119.227 119.600 0.107 0.000 2.159 204 M HA -0.124 4.345 4.480 -0.019 0.000 0.263 204 M C 2.222 178.581 176.300 0.097 0.000 1.063 204 M CA 0.952 56.317 55.300 0.108 0.000 1.110 204 M CB -1.107 31.580 32.600 0.146 0.000 1.374 204 M HN 0.059 nan 8.290 nan 0.000 0.411 205 F N 1.224 121.168 119.950 -0.010 0.000 2.186 205 F HA -0.186 4.324 4.527 -0.029 0.000 0.299 205 F C 2.458 178.209 175.800 -0.082 0.000 1.090 205 F CA 1.679 59.646 58.000 -0.055 0.000 1.307 205 F CB -0.230 38.748 39.000 -0.037 0.000 1.019 205 F HN 0.106 nan 8.300 nan 0.000 0.489 206 K N 0.094 120.498 120.400 0.007 0.000 2.057 206 K HA -0.168 4.140 4.320 -0.019 0.000 0.206 206 K C 1.741 178.230 176.600 -0.185 0.000 1.050 206 K CA 1.801 58.033 56.287 -0.091 0.000 0.935 206 K CB -0.306 32.191 32.500 -0.006 0.000 0.715 206 K HN 0.186 nan 8.250 nan 0.000 0.439 207 D N 0.620 120.936 120.400 -0.140 0.000 2.097 207 D HA -0.157 4.471 4.640 -0.019 0.000 0.195 207 D C 1.823 177.900 176.300 -0.372 0.000 0.989 207 D CA 1.412 55.312 54.000 -0.166 0.000 0.827 207 D CB -0.217 40.547 40.800 -0.061 0.000 0.966 207 D HN 0.354 nan 8.370 nan 0.000 0.456 208 A N 0.842 123.386 122.820 -0.460 0.000 1.858 208 A HA -0.142 4.167 4.320 -0.019 0.000 0.216 208 A C 2.605 179.658 177.584 -0.886 0.000 1.190 208 A CA 1.353 52.869 52.037 -0.868 0.000 0.617 208 A CB -0.889 17.829 19.000 -0.469 0.000 0.827 208 A HN 0.134 nan 8.150 nan 0.000 0.443 209 V N 0.412 119.923 119.914 -0.671 0.000 2.287 209 V HA -0.267 3.842 4.120 -0.019 0.000 0.248 209 V C 3.206 179.088 176.094 -0.354 0.000 1.053 209 V CA 2.832 64.816 62.300 -0.526 0.000 1.027 209 V CB -1.170 30.309 31.823 -0.574 0.000 0.646 209 V HN 0.753 nan 8.190 nan 0.000 0.447 210 K N 0.254 120.466 120.400 -0.313 0.000 2.211 210 K HA -0.089 4.220 4.320 -0.019 0.000 0.204 210 K C 1.903 178.392 176.600 -0.185 0.000 1.047 210 K CA 1.551 57.718 56.287 -0.199 0.000 0.935 210 K CB -1.318 31.090 32.500 -0.153 0.000 0.728 210 K HN 0.651 nan 8.250 nan 0.000 0.452 211 G N -0.351 108.258 108.800 -0.319 0.000 3.327 211 G HA2 0.356 4.304 3.960 -0.019 0.000 0.240 211 G HA3 0.356 4.304 3.960 -0.019 0.000 0.240 211 G C 0.823 175.714 174.900 -0.014 0.000 1.222 211 G CA 0.041 45.024 45.100 -0.195 0.000 0.871 211 G HN 0.395 nan 8.290 nan 0.000 0.525 212 L N -0.773 120.431 121.223 -0.033 0.000 3.135 212 L HA 0.374 4.703 4.340 -0.019 0.000 0.279 212 L C 0.810 177.811 176.870 0.218 0.000 1.200 212 L CA -0.523 54.407 54.840 0.151 0.000 1.016 212 L CB 0.423 42.492 42.059 0.017 0.000 1.391 212 L HN -0.028 nan 8.230 nan 0.000 0.588 213 R N 0.170 120.714 120.500 0.075 0.000 2.615 213 R HA 0.495 4.824 4.340 -0.019 0.000 0.270 213 R C 1.164 177.396 176.300 -0.113 0.000 1.081 213 R CA 0.924 57.032 56.100 0.014 0.000 1.154 213 R CB 0.334 30.611 30.300 -0.038 0.000 1.063 213 R HN 0.172 nan 8.270 nan 0.000 0.519 214 G N 0.110 108.792 108.800 -0.196 0.000 2.159 214 G HA2 -0.219 3.730 3.960 -0.019 0.000 0.227 214 G HA3 -0.219 3.730 3.960 -0.019 0.000 0.227 214 G C -0.464 174.018 174.900 -0.697 0.000 0.986 214 G CA -0.550 44.285 45.100 -0.441 0.000 0.651 214 G HN 0.370 nan 8.290 nan 0.000 0.523 215 F N 0.975 120.890 119.950 -0.059 0.000 2.507 215 F HA 0.515 5.029 4.527 -0.021 0.000 0.328 215 F C 1.336 177.113 175.800 -0.038 0.000 1.136 215 F CA -0.311 57.652 58.000 -0.062 0.000 0.930 215 F CB 2.033 40.989 39.000 -0.073 0.000 1.166 215 F HN 0.081 nan 8.300 nan 0.000 0.436 216 S N 1.209 116.981 115.700 0.121 0.000 2.515 216 S HA 0.140 4.599 4.470 -0.019 0.000 0.231 216 S C 1.005 175.650 174.600 0.075 0.000 0.987 216 S CA 0.166 58.409 58.200 0.073 0.000 0.936 216 S CB -0.258 62.968 63.200 0.043 0.000 0.766 216 S HN 0.639 nan 8.310 nan 0.000 0.528 217 A N 3.478 126.356 122.820 0.098 0.000 2.406 217 A HA 0.553 4.862 4.320 -0.019 0.000 0.243 217 A C -1.576 176.027 177.584 0.032 0.000 1.082 217 A CA -1.323 50.741 52.037 0.046 0.000 0.786 217 A CB -0.289 18.717 19.000 0.010 0.000 1.029 217 A HN 0.387 nan 8.150 nan 0.000 0.495 218 P HA 0.352 nan 4.420 nan 0.000 0.277 218 P C -0.609 176.683 177.300 -0.013 0.000 1.276 218 P CA -0.072 63.036 63.100 0.013 0.000 0.788 218 P CB 0.523 32.235 31.700 0.019 0.000 1.114 219 T N 0.272 114.821 114.554 -0.009 0.000 2.881 219 T HA 0.419 4.757 4.350 -0.019 0.000 0.291 219 T C -0.124 174.535 174.700 -0.069 0.000 0.990 219 T CA -0.383 61.690 62.100 -0.044 0.000 0.976 219 T CB 0.789 69.632 68.868 -0.042 0.000 0.970 219 T HN 0.347 nan 8.240 nan 0.000 0.438 220 M N 4.272 123.812 119.600 -0.100 0.000 2.146 220 M HA 0.496 4.964 4.480 -0.019 0.000 0.357 220 M C -1.165 174.970 176.300 -0.274 0.000 1.261 220 M CA -0.272 54.929 55.300 -0.164 0.000 1.106 220 M CB 0.360 32.890 32.600 -0.116 0.000 1.612 220 M HN 0.349 nan 8.290 nan 0.000 0.470 221 V N 4.184 123.797 119.914 -0.502 0.000 2.513 221 V HA 0.621 4.730 4.120 -0.019 0.000 0.299 221 V C -0.594 175.171 176.094 -0.548 0.000 1.035 221 V CA -0.485 61.464 62.300 -0.586 0.000 0.889 221 V CB 2.032 33.346 31.823 -0.847 0.000 0.988 221 V HN 0.957 nan 8.190 nan 0.000 0.440 222 S N 4.607 120.148 115.700 -0.265 0.000 2.548 222 S HA 0.870 5.329 4.470 -0.019 0.000 0.276 222 S C -0.880 173.755 174.600 0.058 0.000 1.129 222 S CA -0.618 57.488 58.200 -0.156 0.000 0.931 222 S CB 1.748 64.830 63.200 -0.196 0.000 1.068 222 S HN 0.722 nan 8.310 nan 0.000 0.480 223 F N -0.535 119.433 119.950 0.030 0.000 2.754 223 F HA 1.027 5.546 4.527 -0.013 0.000 0.320 223 F C 0.012 175.900 175.800 0.146 0.000 1.156 223 F CA -0.848 57.230 58.000 0.130 0.000 0.950 223 F CB 0.821 39.948 39.000 0.212 0.000 1.388 223 F HN 0.813 nan 8.300 nan 0.000 0.485 224 G N -0.653 108.399 108.800 0.421 0.000 2.721 224 G HA2 0.414 4.363 3.960 -0.019 0.000 0.296 224 G HA3 0.414 4.363 3.960 -0.019 0.000 0.296 224 G C -1.948 173.145 174.900 0.322 0.000 1.383 224 G CA -0.831 44.419 45.100 0.250 0.000 0.788 224 G HN 0.672 nan 8.290 nan 0.000 0.500 225 E N 1.709 122.023 120.200 0.191 0.000 2.166 225 E HA 0.078 4.417 4.350 -0.019 0.000 0.279 225 E C -0.064 176.597 176.600 0.103 0.000 1.095 225 E CA -0.062 56.423 56.400 0.143 0.000 0.888 225 E CB 0.143 29.900 29.700 0.095 0.000 1.041 225 E HN 0.476 nan 8.360 nan 0.000 0.414 226 N N 2.631 121.372 118.700 0.068 0.000 2.721 226 N HA -0.237 4.491 4.740 -0.019 0.000 0.249 226 N C -0.510 175.038 175.510 0.065 0.000 1.072 226 N CA 0.810 53.871 53.050 0.019 0.000 0.710 226 N CB -1.313 37.179 38.487 0.008 0.000 0.993 226 N HN 0.430 nan 8.380 nan 0.000 0.547 227 L N -0.300 121.011 121.223 0.147 0.000 2.279 227 L HA 0.640 4.969 4.340 -0.019 0.000 0.262 227 L C -1.934 175.154 176.870 0.362 0.000 1.019 227 L CA -2.002 52.966 54.840 0.213 0.000 0.823 227 L CB 1.775 43.968 42.059 0.222 0.000 1.358 227 L HN -0.202 nan 8.230 nan 0.000 0.432 228 P HA 0.047 nan 4.420 nan 0.000 0.272 228 P C -1.122 176.512 177.300 0.556 0.000 1.223 228 P CA -0.252 63.178 63.100 0.550 0.000 0.784 228 P CB 0.857 32.856 31.700 0.499 0.000 0.923 229 M N 2.416 122.209 119.600 0.322 0.000 2.157 229 M HA 0.261 4.730 4.480 -0.019 0.000 0.354 229 M C -0.171 176.044 176.300 -0.142 0.000 1.170 229 M CA -0.459 54.842 55.300 0.002 0.000 1.060 229 M CB 0.732 33.056 32.600 -0.460 0.000 1.615 229 M HN 0.202 nan 8.290 nan 0.000 0.460 230 K N 6.577 126.705 120.400 -0.454 0.000 2.235 230 K HA 0.518 4.826 4.320 -0.019 0.000 0.266 230 K C -1.794 174.506 176.600 -0.499 0.000 0.980 230 K CA -0.568 55.161 56.287 -0.930 0.000 0.849 230 K CB 1.324 32.836 32.500 -1.648 0.000 1.098 230 K HN 0.916 nan 8.250 nan 0.000 0.445 231 I N 4.060 124.405 120.570 -0.376 0.000 2.447 231 I HA 0.339 4.498 4.170 -0.019 0.000 0.287 231 I C -1.869 174.154 176.117 -0.156 0.000 1.023 231 I CA -0.425 60.735 61.300 -0.234 0.000 1.083 231 I CB 1.361 39.252 38.000 -0.183 0.000 1.245 231 I HN 0.813 nan 8.210 nan 0.000 0.434 232 D N 6.461 126.777 120.400 -0.140 0.000 2.645 232 D HA 0.530 5.159 4.640 -0.019 0.000 0.228 232 D C -1.251 175.016 176.300 -0.055 0.000 1.148 232 D CA -0.659 53.306 54.000 -0.057 0.000 0.860 232 D CB 2.359 43.144 40.800 -0.024 0.000 1.548 232 D HN 0.347 nan 8.370 nan 0.000 0.460 233 V N -0.665 119.187 119.914 -0.103 0.000 2.540 233 V HA 0.636 4.745 4.120 -0.019 0.000 0.302 233 V C -0.646 175.230 176.094 -0.365 0.000 1.035 233 V CA -0.765 61.400 62.300 -0.224 0.000 0.873 233 V CB 1.459 33.085 31.823 -0.328 0.000 0.992 233 V HN 0.781 nan 8.190 nan 0.000 0.428 234 E N 4.856 124.801 120.200 -0.425 0.000 2.194 234 E HA 0.667 5.005 4.350 -0.019 0.000 0.284 234 E C 0.325 176.743 176.600 -0.304 0.000 1.035 234 E CA -0.252 55.769 56.400 -0.632 0.000 0.836 234 E CB 1.362 30.682 29.700 -0.633 0.000 1.070 234 E HN 1.224 nan 8.360 nan 0.000 0.401 235 A N 3.438 126.140 122.820 -0.197 0.000 2.425 235 A HA 0.100 4.409 4.320 -0.019 0.000 0.242 235 A C 1.425 179.037 177.584 0.046 0.000 1.077 235 A CA 0.049 52.085 52.037 -0.002 0.000 0.781 235 A CB 0.453 19.556 19.000 0.172 0.000 1.020 235 A HN 0.862 nan 8.150 nan 0.000 0.494 236 V N 0.153 120.111 119.914 0.074 0.000 2.660 236 V HA -0.170 3.939 4.120 -0.019 0.000 0.257 236 V C 1.712 177.828 176.094 0.035 0.000 1.088 236 V CA 2.618 64.944 62.300 0.044 0.000 1.106 236 V CB -1.023 30.825 31.823 0.043 0.000 0.686 236 V HN 0.679 nan 8.190 nan 0.000 0.481 237 S N -0.292 115.450 115.700 0.069 0.000 2.503 237 S HA 0.473 4.932 4.470 -0.019 0.000 0.217 237 S C 1.570 176.200 174.600 0.050 0.000 0.999 237 S CA 0.915 59.114 58.200 -0.001 0.000 0.914 237 S CB 0.716 63.828 63.200 -0.146 0.000 0.782 237 S HN 1.141 nan 8.310 nan 0.000 0.520 238 G N 0.515 109.403 108.800 0.146 0.000 2.813 238 G HA2 -0.043 3.906 3.960 -0.019 0.000 0.194 238 G HA3 -0.043 3.906 3.960 -0.019 0.000 0.194 238 G C 0.426 175.426 174.900 0.168 0.000 1.010 238 G CA -0.276 44.900 45.100 0.128 0.000 0.771 238 G HN 0.694 nan 8.290 nan 0.000 0.485 239 G N -0.597 108.408 108.800 0.342 0.000 2.712 239 G HA2 0.463 4.412 3.960 -0.019 0.000 0.258 239 G HA3 0.463 4.412 3.960 -0.019 0.000 0.258 239 G C -0.613 174.344 174.900 0.095 0.000 1.241 239 G CA 0.189 45.435 45.100 0.243 0.000 0.923 239 G HN 0.593 nan 8.290 nan 0.000 0.548 240 H N -1.275 117.780 119.070 -0.025 0.000 2.934 240 H HA 0.392 4.937 4.556 -0.019 0.000 0.340 240 H C -0.683 174.609 175.328 -0.060 0.000 1.008 240 H CA -0.658 55.370 56.048 -0.033 0.000 1.317 240 H CB 1.847 31.566 29.762 -0.072 0.000 1.670 240 H HN 0.422 nan 8.280 nan 0.000 0.516 241 M N 4.736 124.402 119.600 0.109 0.000 2.149 241 M HA 0.481 4.950 4.480 -0.019 0.000 0.342 241 M C -1.803 174.520 176.300 0.037 0.000 1.068 241 M CA -0.414 54.936 55.300 0.083 0.000 0.991 241 M CB 0.179 32.878 32.600 0.166 0.000 1.596 241 M HN 0.481 nan 8.290 nan 0.000 0.439 242 I N 4.902 125.447 120.570 -0.042 0.000 2.569 242 I HA 0.549 4.708 4.170 -0.019 0.000 0.296 242 I C -1.334 174.676 176.117 -0.178 0.000 1.028 242 I CA -0.137 61.114 61.300 -0.081 0.000 1.082 242 I CB 1.873 39.805 38.000 -0.114 0.000 1.264 242 I HN 0.524 nan 8.210 nan 0.000 0.429 243 F N 3.209 123.082 119.950 -0.127 0.000 2.518 243 F HA 0.458 4.977 4.527 -0.013 0.000 0.323 243 F C -0.986 174.736 175.800 -0.130 0.000 1.129 243 F CA -0.460 57.503 58.000 -0.063 0.000 0.920 243 F CB 1.498 40.457 39.000 -0.069 0.000 1.160 243 F HN 0.330 nan 8.300 nan 0.000 0.440 244 W N 5.278 126.641 121.300 0.105 0.000 2.469 244 W HA 0.746 5.394 4.660 -0.020 0.000 0.320 244 W C -0.836 175.743 176.519 0.101 0.000 1.086 244 W CA -0.471 56.916 57.345 0.071 0.000 1.211 244 W CB 1.399 30.877 29.460 0.029 0.000 1.298 244 W HN 0.170 nan 8.180 nan 0.000 0.525 245 I N 3.575 124.341 120.570 0.327 0.000 2.436 245 I HA 0.484 4.643 4.170 -0.019 0.000 0.289 245 I C 0.138 176.466 176.117 0.352 0.000 1.010 245 I CA -1.191 60.260 61.300 0.252 0.000 1.098 245 I CB 1.439 39.498 38.000 0.097 0.000 1.266 245 I HN 0.420 nan 8.210 nan 0.000 0.434 246 A N 8.450 131.467 122.820 0.327 0.000 2.366 246 A HA 0.635 4.944 4.320 -0.019 0.000 0.272 246 A C -2.283 175.520 177.584 0.365 0.000 1.135 246 A CA -1.205 51.017 52.037 0.307 0.000 0.804 246 A CB -0.231 18.873 19.000 0.174 0.000 1.064 246 A HN 0.455 nan 8.150 nan 0.000 0.499 247 P HA 0.261 nan 4.420 nan 0.000 0.274 247 P C -0.644 176.615 177.300 -0.069 0.000 1.256 247 P CA -0.256 62.788 63.100 -0.094 0.000 0.795 247 P CB 0.727 32.310 31.700 -0.196 0.000 1.038 248 R N 0.290 120.691 120.500 -0.165 0.000 2.604 248 R HA 0.662 4.990 4.340 -0.019 0.000 0.287 248 R C -0.052 176.191 176.300 -0.095 0.000 0.970 248 R CA -0.795 55.254 56.100 -0.086 0.000 0.946 248 R CB 1.024 31.286 30.300 -0.063 0.000 1.127 248 R HN 0.462 nan 8.270 nan 0.000 0.473 249 L N 0.000 121.191 121.223 -0.053 0.000 2.949 249 L HA 0.000 4.329 4.340 -0.019 0.000 0.249 249 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 249 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502