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 1do0_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDKHIIGQD NAKRSVAIAL RNRWRRMQLN EELRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTEVGY VGKEVDSIIR DATA SEQUENCE DLTDAAVKMV RVQAIEKNRY RAEELAEERI LDVLIPPAKN NWGQTEQQQE DATA SEQUENCE PSAARQAFRK KLREGQLDDK EIEIDXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XARKLKIKDA MKLLIEEEAA KLVNPEELKQ DAIDAVEQHG DATA SEQUENCE IVFIDEIDKI CKRGESSGPD VSREGVQRDL LPLVEGCTVS TKHGMVKTDH DATA SEQUENCE ILFIASGAFQ IAKPSDLIPE LQGRLPIRVE LQALTTSDFE RILTEPNASI DATA SEQUENCE TVQYKALMAT EGVNIEFTDS GIKRIAEAAW QVNESTENIG ARRLHTVLER DATA SEQUENCE LMEEISYDAS DLSGQNITID ADYVSKHLDA LVADEDLSRF IL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.241 63.200 0.068 0.000 0.593 3 E N 1.042 121.108 120.200 -0.222 0.000 2.372 3 E HA 0.446 4.797 4.350 0.002 0.000 0.279 3 E C -0.184 176.194 176.600 -0.369 0.000 0.946 3 E CA -0.662 55.566 56.400 -0.286 0.000 0.769 3 E CB 1.427 30.933 29.700 -0.322 0.000 1.230 3 E HN 0.336 nan 8.360 nan 0.000 0.442 4 M N 0.592 120.057 119.600 -0.226 0.000 1.712 4 M HA 0.137 4.619 4.480 0.002 0.000 0.155 4 M C 1.014 177.160 176.300 -0.257 0.000 1.239 4 M CA 0.756 55.939 55.300 -0.195 0.000 0.705 4 M CB 0.070 32.603 32.600 -0.112 0.000 1.049 4 M HN 0.680 nan 8.290 nan 0.000 0.336 5 T N -4.219 110.231 114.554 -0.173 0.000 2.838 5 T HA 0.419 4.770 4.350 0.002 0.000 0.292 5 T C -2.511 172.145 174.700 -0.074 0.000 1.113 5 T CA -1.684 60.323 62.100 -0.156 0.000 1.008 5 T CB 1.353 70.128 68.868 -0.155 0.000 1.259 5 T HN 0.233 nan 8.240 nan 0.000 0.520 6 P HA -0.204 nan 4.420 nan 0.000 0.216 6 P C 1.648 178.938 177.300 -0.016 0.000 1.167 6 P CA 1.641 64.735 63.100 -0.010 0.000 0.933 6 P CB 0.030 31.732 31.700 0.003 0.000 0.793 7 R N -0.500 119.986 120.500 -0.023 0.000 2.070 7 R HA -0.153 4.188 4.340 0.002 0.000 0.233 7 R C 2.368 178.651 176.300 -0.030 0.000 1.137 7 R CA 1.598 57.684 56.100 -0.022 0.000 0.945 7 R CB -0.919 29.367 30.300 -0.023 0.000 0.845 7 R HN 0.295 nan 8.270 nan 0.000 0.430 8 E N 0.550 120.724 120.200 -0.044 0.000 2.187 8 E HA -0.208 4.143 4.350 0.002 0.000 0.199 8 E C 1.921 178.498 176.600 -0.039 0.000 1.004 8 E CA 1.184 57.555 56.400 -0.048 0.000 0.813 8 E CB -0.089 29.570 29.700 -0.068 0.000 0.736 8 E HN 0.355 nan 8.360 nan 0.000 0.468 9 I N -0.213 120.336 120.570 -0.034 0.000 2.233 9 I HA -0.226 3.945 4.170 0.002 0.000 0.243 9 I C 2.166 178.277 176.117 -0.011 0.000 1.093 9 I CA 0.633 61.921 61.300 -0.021 0.000 1.380 9 I CB -0.172 37.821 38.000 -0.012 0.000 1.067 9 I HN 0.011 nan 8.210 nan 0.000 0.413 10 V N 0.509 120.418 119.914 -0.009 0.000 2.469 10 V HA -0.288 3.833 4.120 0.002 0.000 0.251 10 V C 2.527 178.614 176.094 -0.012 0.000 1.064 10 V CA 2.034 64.331 62.300 -0.005 0.000 1.066 10 V CB -0.672 31.149 31.823 -0.004 0.000 0.667 10 V HN 0.383 nan 8.190 nan 0.000 0.461 11 S N -0.439 115.249 115.700 -0.020 0.000 2.348 11 S HA -0.192 4.279 4.470 0.002 0.000 0.221 11 S C 1.986 176.566 174.600 -0.033 0.000 1.033 11 S CA 1.393 59.576 58.200 -0.028 0.000 1.010 11 S CB -0.317 62.864 63.200 -0.032 0.000 0.891 11 S HN 0.618 nan 8.310 nan 0.000 0.442 12 E N 1.076 121.263 120.200 -0.021 0.000 2.085 12 E HA -0.092 4.259 4.350 0.002 0.000 0.194 12 E C 2.010 178.622 176.600 0.019 0.000 0.994 12 E CA 0.770 57.166 56.400 -0.007 0.000 0.801 12 E CB -0.527 29.179 29.700 0.009 0.000 0.743 12 E HN 0.308 nan 8.360 nan 0.000 0.453 13 L N 1.434 122.670 121.223 0.022 0.000 2.201 13 L HA -0.112 4.229 4.340 0.002 0.000 0.212 13 L C 1.633 178.513 176.870 0.017 0.000 1.105 13 L CA 1.352 56.217 54.840 0.041 0.000 0.775 13 L CB -0.469 41.604 42.059 0.023 0.000 0.913 13 L HN -0.047 nan 8.230 nan 0.000 0.440 14 D N -0.416 119.974 120.400 -0.017 0.000 2.312 14 D HA -0.104 4.537 4.640 0.002 0.000 0.211 14 D C 1.735 177.986 176.300 -0.082 0.000 0.964 14 D CA 0.720 54.698 54.000 -0.036 0.000 0.877 14 D CB 0.114 40.893 40.800 -0.036 0.000 0.924 14 D HN 0.288 nan 8.370 nan 0.000 0.515 15 K N -0.546 119.763 120.400 -0.151 0.000 2.444 15 K HA 0.036 4.357 4.320 0.002 0.000 0.193 15 K C 0.726 176.968 176.600 -0.597 0.000 1.024 15 K CA 0.447 56.529 56.287 -0.342 0.000 1.077 15 K CB 0.486 32.735 32.500 -0.418 0.000 0.833 15 K HN 0.255 nan 8.250 nan 0.000 0.517 16 H N -1.312 117.746 119.070 -0.021 0.000 3.412 16 H HA 0.188 4.745 4.556 0.002 0.000 0.233 16 H C 0.219 175.536 175.328 -0.018 0.000 0.953 16 H CA -0.128 55.908 56.048 -0.021 0.000 1.049 16 H CB 1.098 30.842 29.762 -0.031 0.000 1.406 16 H HN -0.081 nan 8.280 nan 0.000 0.557 17 I N 2.053 122.677 120.570 0.089 0.000 2.498 17 I HA 0.251 4.422 4.170 0.002 0.000 0.301 17 I C -0.105 176.025 176.117 0.021 0.000 0.984 17 I CA -0.819 60.510 61.300 0.048 0.000 1.204 17 I CB 1.887 39.908 38.000 0.036 0.000 1.362 17 I HN -0.096 nan 8.210 nan 0.000 0.471 18 I N 3.008 123.587 120.570 0.016 0.000 2.378 18 I HA 0.621 4.792 4.170 0.002 0.000 0.291 18 I C 0.667 176.781 176.117 -0.005 0.000 0.992 18 I CA 0.397 61.697 61.300 0.001 0.000 1.154 18 I CB 1.103 39.103 38.000 0.001 0.000 1.315 18 I HN 0.872 nan 8.210 nan 0.000 0.448 19 G N 4.963 113.757 108.800 -0.010 0.000 2.601 19 G HA2 -0.203 3.758 3.960 0.002 0.000 0.252 19 G HA3 -0.203 3.758 3.960 0.002 0.000 0.252 19 G C -0.233 174.668 174.900 0.002 0.000 1.294 19 G CA -0.222 44.873 45.100 -0.010 0.000 0.912 19 G HN 0.686 nan 8.290 nan 0.000 0.574 20 Q N -1.484 118.320 119.800 0.006 0.000 2.468 20 Q HA -0.222 4.119 4.340 0.002 0.000 0.289 20 Q C 0.874 176.886 176.000 0.020 0.000 1.299 20 Q CA 1.831 57.645 55.803 0.019 0.000 0.838 20 Q CB -1.835 26.919 28.738 0.027 0.000 1.195 20 Q HN 0.963 nan 8.270 nan 0.000 0.456 21 D N 0.550 120.958 120.400 0.013 0.000 2.106 21 D HA -0.160 4.481 4.640 0.002 0.000 0.191 21 D C 1.434 177.745 176.300 0.018 0.000 0.997 21 D CA 2.179 56.186 54.000 0.012 0.000 0.834 21 D CB -0.020 40.784 40.800 0.006 0.000 0.956 21 D HN 0.579 nan 8.370 nan 0.000 0.448 22 N N -0.359 118.354 118.700 0.021 0.000 2.005 22 N HA -0.281 4.460 4.740 0.002 0.000 0.199 22 N C 1.923 177.453 175.510 0.034 0.000 1.054 22 N CA 1.481 54.546 53.050 0.025 0.000 0.864 22 N CB -0.329 38.173 38.487 0.026 0.000 1.063 22 N HN 0.240 nan 8.380 nan 0.000 0.428 23 A N 1.628 124.474 122.820 0.042 0.000 1.940 23 A HA -0.285 4.036 4.320 0.002 0.000 0.221 23 A C 1.982 179.597 177.584 0.051 0.000 1.190 23 A CA 1.785 53.855 52.037 0.056 0.000 0.647 23 A CB -0.548 18.492 19.000 0.067 0.000 0.821 23 A HN 0.317 nan 8.150 nan 0.000 0.457 24 K N -0.595 119.828 120.400 0.039 0.000 2.002 24 K HA -0.219 4.102 4.320 0.002 0.000 0.209 24 K C 2.332 178.951 176.600 0.031 0.000 1.048 24 K CA 1.595 57.901 56.287 0.032 0.000 0.930 24 K CB -0.384 32.129 32.500 0.021 0.000 0.714 24 K HN 0.760 nan 8.250 nan 0.000 0.438 25 R N 1.158 121.674 120.500 0.028 0.000 2.117 25 R HA -0.116 4.225 4.340 0.002 0.000 0.243 25 R C 2.024 178.345 176.300 0.035 0.000 1.143 25 R CA 2.003 58.118 56.100 0.026 0.000 0.968 25 R CB -0.484 29.829 30.300 0.023 0.000 0.863 25 R HN -0.035 nan 8.270 nan 0.000 0.444 26 S N 1.148 116.874 115.700 0.043 0.000 2.345 26 S HA -0.083 4.388 4.470 0.002 0.000 0.219 26 S C 2.149 176.786 174.600 0.061 0.000 1.031 26 S CA 1.361 59.592 58.200 0.052 0.000 0.984 26 S CB -0.230 63.004 63.200 0.057 0.000 0.874 26 S HN 0.432 nan 8.310 nan 0.000 0.451 27 V N 0.845 120.798 119.914 0.065 0.000 2.594 27 V HA -0.032 4.089 4.120 0.002 0.000 0.253 27 V C 2.265 178.393 176.094 0.058 0.000 1.069 27 V CA 1.280 63.623 62.300 0.071 0.000 1.082 27 V CB -1.599 30.265 31.823 0.068 0.000 0.680 27 V HN 0.398 nan 8.190 nan 0.000 0.469 28 A N 1.589 124.436 122.820 0.045 0.000 1.835 28 A HA -0.099 4.222 4.320 0.002 0.000 0.215 28 A C 2.199 179.812 177.584 0.048 0.000 1.199 28 A CA 2.315 54.373 52.037 0.036 0.000 0.615 28 A CB -0.741 18.273 19.000 0.024 0.000 0.838 28 A HN 0.529 nan 8.150 nan 0.000 0.444 29 I N -0.085 120.515 120.570 0.051 0.000 2.087 29 I HA -0.382 3.789 4.170 0.002 0.000 0.240 29 I C 3.025 179.189 176.117 0.078 0.000 1.054 29 I CA 1.462 62.800 61.300 0.063 0.000 1.311 29 I CB -0.786 37.248 38.000 0.056 0.000 1.024 29 I HN 0.404 nan 8.210 nan 0.000 0.402 30 A N 0.952 123.819 122.820 0.077 0.000 1.896 30 A HA -0.300 4.021 4.320 0.002 0.000 0.220 30 A C 2.296 179.938 177.584 0.097 0.000 1.206 30 A CA 2.373 54.463 52.037 0.087 0.000 0.647 30 A CB -1.151 17.905 19.000 0.094 0.000 0.828 30 A HN 0.443 nan 8.150 nan 0.000 0.455 31 L N -0.692 120.586 121.223 0.093 0.000 2.127 31 L HA -0.134 4.207 4.340 0.002 0.000 0.211 31 L C 2.384 179.330 176.870 0.126 0.000 1.089 31 L CA 2.552 57.453 54.840 0.101 0.000 0.757 31 L CB -0.602 41.500 42.059 0.072 0.000 0.899 31 L HN 0.451 nan 8.230 nan 0.000 0.434 32 R N -0.090 120.483 120.500 0.122 0.000 2.090 32 R HA -0.078 4.263 4.340 0.002 0.000 0.228 32 R C 1.876 178.326 176.300 0.250 0.000 1.110 32 R CA 1.679 57.886 56.100 0.180 0.000 0.973 32 R CB -0.712 29.669 30.300 0.136 0.000 0.869 32 R HN 0.452 nan 8.270 nan 0.000 0.440 33 N N 0.017 118.814 118.700 0.162 0.000 2.519 33 N HA -0.138 4.603 4.740 0.002 0.000 0.186 33 N C 1.387 176.950 175.510 0.088 0.000 1.062 33 N CA 0.945 54.066 53.050 0.118 0.000 0.910 33 N CB -0.102 38.431 38.487 0.076 0.000 0.958 33 N HN 0.157 nan 8.380 nan 0.000 0.445 34 R N -0.130 120.445 120.500 0.125 0.000 2.064 34 R HA -0.114 4.227 4.340 0.002 0.000 0.228 34 R C 1.699 178.059 176.300 0.101 0.000 1.144 34 R CA 1.321 57.476 56.100 0.092 0.000 0.932 34 R CB -0.734 29.661 30.300 0.158 0.000 0.833 34 R HN 0.444 nan 8.270 nan 0.000 0.429 35 W N 1.320 122.635 121.300 0.025 0.000 2.538 35 W HA -0.098 4.563 4.660 0.002 0.000 0.254 35 W C 1.219 177.744 176.519 0.010 0.000 1.249 35 W CA 1.093 58.452 57.345 0.023 0.000 1.253 35 W CB 0.165 29.641 29.460 0.026 0.000 1.130 35 W HN 0.091 nan 8.180 nan 0.000 0.618 36 R N -0.383 120.035 120.500 -0.136 0.000 2.075 36 R HA 0.050 4.391 4.340 0.002 0.000 0.220 36 R C 2.318 178.435 176.300 -0.304 0.000 1.118 36 R CA 0.962 56.861 56.100 -0.336 0.000 0.986 36 R CB -0.612 29.665 30.300 -0.037 0.000 0.884 36 R HN 0.148 nan 8.270 nan 0.000 0.439 37 R N 1.232 121.627 120.500 -0.175 0.000 2.075 37 R HA -0.015 4.327 4.340 0.002 0.000 0.230 37 R C 1.287 177.474 176.300 -0.188 0.000 1.140 37 R CA 1.187 57.197 56.100 -0.150 0.000 0.928 37 R CB -0.185 30.041 30.300 -0.124 0.000 0.834 37 R HN 0.049 nan 8.270 nan 0.000 0.429 38 M N 1.927 121.407 119.600 -0.199 0.000 3.452 38 M HA -0.075 4.406 4.480 0.002 0.000 0.210 38 M C -0.580 175.556 176.300 -0.274 0.000 1.646 38 M CA 0.999 56.189 55.300 -0.182 0.000 1.720 38 M CB 0.094 32.616 32.600 -0.131 0.000 1.239 38 M HN 0.387 nan 8.290 nan 0.000 0.530 39 Q N 1.674 121.321 119.800 -0.254 0.000 1.300 39 Q HA 0.292 4.633 4.340 0.002 0.000 0.127 39 Q C -1.735 174.143 176.000 -0.203 0.000 0.744 39 Q CA 0.110 55.732 55.803 -0.302 0.000 0.613 39 Q CB 0.206 28.593 28.738 -0.585 0.000 1.105 39 Q HN 0.703 nan 8.270 nan 0.000 0.320 40 L N 0.899 122.036 121.223 -0.143 0.000 2.271 40 L HA 0.584 4.925 4.340 0.002 0.000 0.265 40 L C 0.529 177.365 176.870 -0.057 0.000 1.013 40 L CA -1.253 53.531 54.840 -0.093 0.000 0.820 40 L CB 0.918 42.930 42.059 -0.079 0.000 1.352 40 L HN 0.258 nan 8.230 nan 0.000 0.443 41 N N 0.799 119.474 118.700 -0.041 0.000 2.297 41 N HA -0.089 4.652 4.740 0.002 0.000 0.232 41 N C 0.550 176.051 175.510 -0.015 0.000 1.311 41 N CA 0.023 53.056 53.050 -0.029 0.000 0.897 41 N CB 0.709 39.179 38.487 -0.029 0.000 1.137 41 N HN 0.662 nan 8.380 nan 0.000 0.449 42 E N 0.331 120.521 120.200 -0.017 0.000 2.150 42 E HA -0.240 4.111 4.350 0.002 0.000 0.193 42 E C 1.168 177.736 176.600 -0.053 0.000 0.985 42 E CA 1.065 57.460 56.400 -0.007 0.000 0.814 42 E CB -0.544 29.140 29.700 -0.027 0.000 0.752 42 E HN 0.851 nan 8.360 nan 0.000 0.466 43 E N 0.900 121.054 120.200 -0.075 0.000 2.268 43 E HA -0.090 4.261 4.350 0.002 0.000 0.195 43 E C 2.095 178.676 176.600 -0.032 0.000 0.995 43 E CA 0.432 56.772 56.400 -0.100 0.000 0.836 43 E CB 0.107 29.764 29.700 -0.072 0.000 0.763 43 E HN 0.320 nan 8.360 nan 0.000 0.491 44 L N -0.281 120.945 121.223 0.005 0.000 2.200 44 L HA 0.048 4.389 4.340 0.002 0.000 0.200 44 L C 2.828 179.744 176.870 0.077 0.000 1.072 44 L CA 0.181 55.038 54.840 0.028 0.000 0.787 44 L CB -0.487 41.572 42.059 0.000 0.000 0.957 44 L HN 0.004 nan 8.230 nan 0.000 0.459 45 R N 0.050 120.606 120.500 0.092 0.000 2.178 45 R HA -0.276 4.065 4.340 0.002 0.000 0.257 45 R C 2.196 178.591 176.300 0.158 0.000 1.163 45 R CA 2.196 58.357 56.100 0.102 0.000 0.981 45 R CB -0.310 30.067 30.300 0.129 0.000 0.878 45 R HN 0.446 nan 8.270 nan 0.000 0.454 46 H N -0.376 118.708 119.070 0.024 0.000 2.343 46 H HA 0.027 4.584 4.556 0.002 0.000 0.303 46 H C 2.075 177.424 175.328 0.035 0.000 1.068 46 H CA 1.143 57.217 56.048 0.044 0.000 1.359 46 H CB -0.076 29.700 29.762 0.024 0.000 1.402 46 H HN 0.175 nan 8.280 nan 0.000 0.515 47 E N 0.831 121.125 120.200 0.156 0.000 2.077 47 E HA -0.067 4.284 4.350 0.002 0.000 0.193 47 E C 0.697 177.332 176.600 0.058 0.000 0.989 47 E CA 0.727 57.176 56.400 0.081 0.000 0.800 47 E CB -0.629 29.099 29.700 0.046 0.000 0.746 47 E HN 0.340 nan 8.360 nan 0.000 0.452 48 V N 1.258 121.202 119.914 0.051 0.000 2.455 48 V HA 0.322 4.443 4.120 0.002 0.000 0.273 48 V C 0.279 176.400 176.094 0.045 0.000 1.045 48 V CA -0.478 61.842 62.300 0.033 0.000 0.976 48 V CB 0.633 32.463 31.823 0.011 0.000 0.993 48 V HN 0.107 nan 8.190 nan 0.000 0.475 49 T N 3.310 117.891 114.554 0.045 0.000 2.943 49 T HA 0.692 5.043 4.350 0.002 0.000 0.284 49 T C -2.561 172.176 174.700 0.061 0.000 1.015 49 T CA -2.078 60.061 62.100 0.065 0.000 1.042 49 T CB 1.217 70.112 68.868 0.045 0.000 1.055 49 T HN 0.648 nan 8.240 nan 0.000 0.500 50 P HA 0.131 nan 4.420 nan 0.000 0.265 50 P C -0.469 176.878 177.300 0.079 0.000 1.187 50 P CA -0.280 62.877 63.100 0.096 0.000 0.766 50 P CB 0.291 32.086 31.700 0.158 0.000 0.820 51 K N 3.128 123.573 120.400 0.075 0.000 2.184 51 K HA 0.219 4.540 4.320 0.002 0.000 0.259 51 K C -0.092 176.558 176.600 0.082 0.000 1.119 51 K CA -0.246 56.079 56.287 0.063 0.000 0.991 51 K CB -0.481 32.053 32.500 0.055 0.000 1.522 51 K HN 0.364 nan 8.250 nan 0.000 0.405 52 N N 2.439 121.190 118.700 0.084 0.000 2.492 52 N HA 0.131 4.872 4.740 0.002 0.000 0.260 52 N C 0.335 175.895 175.510 0.083 0.000 1.215 52 N CA 0.187 53.304 53.050 0.111 0.000 0.923 52 N CB 0.974 39.519 38.487 0.096 0.000 1.092 52 N HN 0.344 nan 8.380 nan 0.000 0.448 53 I N 1.314 121.944 120.570 0.101 0.000 2.460 53 I HA 0.311 4.482 4.170 0.002 0.000 0.298 53 I C -0.298 175.863 176.117 0.074 0.000 0.989 53 I CA -1.037 60.313 61.300 0.082 0.000 1.173 53 I CB 1.687 39.747 38.000 0.099 0.000 1.338 53 I HN 0.176 nan 8.210 nan 0.000 0.456 54 L N 6.595 127.852 121.223 0.057 0.000 2.342 54 L HA 0.530 4.871 4.340 0.002 0.000 0.276 54 L C -0.807 176.111 176.870 0.080 0.000 0.997 54 L CA -0.194 54.682 54.840 0.060 0.000 0.838 54 L CB 1.288 43.367 42.059 0.034 0.000 1.224 54 L HN 0.554 nan 8.230 nan 0.000 0.416 55 M N 5.785 125.451 119.600 0.110 0.000 2.216 55 M HA 0.448 4.929 4.480 0.002 0.000 0.356 55 M C -0.771 175.642 176.300 0.189 0.000 1.205 55 M CA 0.125 55.510 55.300 0.142 0.000 1.122 55 M CB 1.173 33.884 32.600 0.184 0.000 1.571 55 M HN 0.484 nan 8.290 nan 0.000 0.464 56 I N 2.725 123.395 120.570 0.167 0.000 2.411 56 I HA 0.714 4.885 4.170 0.002 0.000 0.284 56 I C 0.179 176.394 176.117 0.163 0.000 1.012 56 I CA -0.358 61.073 61.300 0.218 0.000 1.119 56 I CB 1.467 39.555 38.000 0.146 0.000 1.261 56 I HN 0.827 nan 8.210 nan 0.000 0.448 57 G N 6.316 115.214 108.800 0.163 0.000 2.550 57 G HA2 0.618 4.579 3.960 0.002 0.000 0.293 57 G HA3 0.618 4.579 3.960 0.002 0.000 0.293 57 G C -3.436 171.521 174.900 0.095 0.000 1.402 57 G CA -0.872 44.297 45.100 0.116 0.000 0.784 57 G HN 0.201 nan 8.290 nan 0.000 0.482 58 P HA 0.392 nan 4.420 nan 0.000 0.281 58 P C 0.495 177.830 177.300 0.058 0.000 1.281 58 P CA -0.348 62.783 63.100 0.052 0.000 0.811 58 P CB 0.776 32.498 31.700 0.036 0.000 1.154 59 T N -3.317 111.266 114.554 0.049 0.000 2.701 59 T HA 0.343 4.694 4.350 0.002 0.000 0.303 59 T C 1.242 175.981 174.700 0.065 0.000 1.030 59 T CA 0.276 62.410 62.100 0.057 0.000 1.010 59 T CB -0.771 68.124 68.868 0.045 0.000 1.007 59 T HN 0.834 nan 8.240 nan 0.000 0.532 60 G N -0.556 108.287 108.800 0.072 0.000 2.180 60 G HA2 -0.291 3.670 3.960 0.002 0.000 0.263 60 G HA3 -0.291 3.670 3.960 0.002 0.000 0.263 60 G C 0.649 175.606 174.900 0.095 0.000 0.989 60 G CA 0.846 46.002 45.100 0.092 0.000 0.692 60 G HN 1.900 nan 8.290 nan 0.000 0.526 61 V N -3.685 116.272 119.914 0.072 0.000 3.578 61 V HA 0.674 4.795 4.120 0.002 0.000 0.290 61 V C 1.698 177.820 176.094 0.047 0.000 1.376 61 V CA 1.325 63.657 62.300 0.054 0.000 1.083 61 V CB 0.161 32.011 31.823 0.045 0.000 0.911 61 V HN 2.051 nan 8.190 nan 0.000 0.433 62 G N 0.374 109.203 108.800 0.048 0.000 2.255 62 G HA2 -0.246 3.715 3.960 0.002 0.000 0.196 62 G HA3 -0.246 3.715 3.960 0.002 0.000 0.196 62 G C 0.808 175.723 174.900 0.025 0.000 0.998 62 G CA 0.264 45.383 45.100 0.032 0.000 0.656 62 G HN 0.444 nan 8.290 nan 0.000 0.490 63 K N 0.160 120.600 120.400 0.066 0.000 1.976 63 K HA -0.218 4.103 4.320 0.002 0.000 0.233 63 K C 2.415 179.000 176.600 -0.026 0.000 1.032 63 K CA 2.488 58.848 56.287 0.122 0.000 1.032 63 K CB -0.971 31.681 32.500 0.252 0.000 0.733 63 K HN 0.291 nan 8.250 nan 0.000 0.448 64 T N 1.617 116.012 114.554 -0.265 0.000 2.685 64 T HA -0.183 4.168 4.350 0.002 0.000 0.268 64 T C 1.767 176.257 174.700 -0.351 0.000 1.034 64 T CA 1.579 63.259 62.100 -0.700 0.000 1.149 64 T CB -0.255 68.273 68.868 -0.566 0.000 0.860 64 T HN 0.245 nan 8.240 nan 0.000 0.449 65 E N 0.811 120.902 120.200 -0.182 0.000 2.058 65 E HA -0.067 4.284 4.350 0.002 0.000 0.194 65 E C 2.278 178.791 176.600 -0.146 0.000 0.997 65 E CA 0.847 57.164 56.400 -0.140 0.000 0.801 65 E CB -0.462 29.198 29.700 -0.066 0.000 0.746 65 E HN 0.549 nan 8.360 nan 0.000 0.450 66 I N 0.744 121.262 120.570 -0.087 0.000 2.248 66 I HA -0.294 3.877 4.170 0.002 0.000 0.248 66 I C 2.393 178.455 176.117 -0.092 0.000 1.107 66 I CA 1.165 62.435 61.300 -0.050 0.000 1.373 66 I CB -0.479 37.531 38.000 0.016 0.000 1.055 66 I HN 0.002 nan 8.210 nan 0.000 0.418 67 A N 0.790 123.535 122.820 -0.125 0.000 1.872 67 A HA -0.134 4.187 4.320 0.002 0.000 0.214 67 A C 2.468 179.674 177.584 -0.630 0.000 1.187 67 A CA 0.959 52.896 52.037 -0.167 0.000 0.614 67 A CB -0.493 18.594 19.000 0.144 0.000 0.826 67 A HN 0.232 nan 8.150 nan 0.000 0.442 68 R N -0.945 119.117 120.500 -0.729 0.000 2.097 68 R HA -0.201 4.140 4.340 0.002 0.000 0.236 68 R C 2.437 178.434 176.300 -0.506 0.000 1.135 68 R CA 1.988 57.599 56.100 -0.816 0.000 0.934 68 R CB -0.384 29.677 30.300 -0.399 0.000 0.846 68 R HN 0.367 nan 8.270 nan 0.000 0.431 69 R N 0.992 121.301 120.500 -0.318 0.000 2.103 69 R HA -0.125 4.216 4.340 0.002 0.000 0.242 69 R C 2.195 178.391 176.300 -0.173 0.000 1.142 69 R CA 1.230 57.202 56.100 -0.213 0.000 0.960 69 R CB -0.881 29.345 30.300 -0.123 0.000 0.858 69 R HN 0.207 nan 8.270 nan 0.000 0.439 70 L N -0.373 120.743 121.223 -0.178 0.000 1.976 70 L HA -0.074 4.267 4.340 0.002 0.000 0.209 70 L C 1.968 178.761 176.870 -0.129 0.000 1.071 70 L CA 2.385 57.159 54.840 -0.110 0.000 0.746 70 L CB -1.374 40.647 42.059 -0.063 0.000 0.890 70 L HN 0.318 nan 8.230 nan 0.000 0.432 71 A N -0.187 122.494 122.820 -0.231 0.000 1.908 71 A HA -0.243 4.078 4.320 0.002 0.000 0.218 71 A C 2.342 179.848 177.584 -0.129 0.000 1.181 71 A CA 1.755 53.699 52.037 -0.155 0.000 0.627 71 A CB -0.542 18.313 19.000 -0.242 0.000 0.818 71 A HN 0.388 nan 8.150 nan 0.000 0.445 72 K N -0.623 119.664 120.400 -0.188 0.000 2.002 72 K HA -0.129 4.192 4.320 0.002 0.000 0.209 72 K C 1.841 178.387 176.600 -0.089 0.000 1.048 72 K CA 1.566 57.774 56.287 -0.133 0.000 0.930 72 K CB -0.723 31.676 32.500 -0.167 0.000 0.714 72 K HN 0.397 nan 8.250 nan 0.000 0.438 73 L N 0.481 121.654 121.223 -0.084 0.000 2.357 73 L HA -0.170 4.171 4.340 0.002 0.000 0.220 73 L C 1.242 178.085 176.870 -0.045 0.000 1.123 73 L CA 1.845 56.656 54.840 -0.048 0.000 0.782 73 L CB -0.269 41.770 42.059 -0.033 0.000 0.910 73 L HN 0.216 nan 8.230 nan 0.000 0.442 74 A N -0.599 122.189 122.820 -0.052 0.000 2.594 74 A HA 0.223 4.544 4.320 0.002 0.000 0.292 74 A C 0.407 177.943 177.584 -0.080 0.000 1.026 74 A CA 0.134 52.134 52.037 -0.061 0.000 0.983 74 A CB -0.620 18.358 19.000 -0.036 0.000 1.233 74 A HN 0.526 nan 8.150 nan 0.000 0.519 75 N N 0.197 118.859 118.700 -0.062 0.000 2.722 75 N HA -0.181 4.560 4.740 0.002 0.000 0.274 75 N C -0.157 175.328 175.510 -0.042 0.000 0.987 75 N CA 1.042 54.062 53.050 -0.050 0.000 0.817 75 N CB -1.427 37.030 38.487 -0.050 0.000 0.921 75 N HN 0.998 nan 8.380 nan 0.000 0.565 76 A N 0.611 123.427 122.820 -0.006 0.000 2.324 76 A HA 0.727 5.048 4.320 0.002 0.000 0.330 76 A C -2.348 175.295 177.584 0.098 0.000 1.165 76 A CA -1.797 50.273 52.037 0.053 0.000 0.813 76 A CB 0.985 20.040 19.000 0.092 0.000 1.197 76 A HN 0.319 nan 8.150 nan 0.000 0.484 77 P HA 0.242 nan 4.420 nan 0.000 0.264 77 P C -1.010 176.397 177.300 0.177 0.000 1.193 77 P CA 0.594 63.754 63.100 0.100 0.000 0.763 77 P CB 0.110 31.843 31.700 0.055 0.000 0.810 78 F N 4.548 124.492 119.950 -0.010 0.000 2.593 78 F HA 0.724 5.251 4.527 0.002 0.000 0.320 78 F C -1.215 174.584 175.800 -0.001 0.000 1.060 78 F CA -0.973 57.024 58.000 -0.006 0.000 0.940 78 F CB 1.356 40.353 39.000 -0.004 0.000 1.268 78 F HN 0.095 nan 8.300 nan 0.000 0.475 79 I N 3.574 123.555 120.570 -0.981 0.000 2.785 79 I HA 0.248 4.419 4.170 0.002 0.000 0.293 79 I C -1.542 174.103 176.117 -0.786 0.000 1.446 79 I CA -0.657 60.263 61.300 -0.634 0.000 1.028 79 I CB 2.397 40.225 38.000 -0.287 0.000 1.349 79 I HN 0.641 nan 8.210 nan 0.000 0.438 80 K N 5.677 125.843 120.400 -0.390 0.000 2.376 80 K HA 0.827 5.148 4.320 0.002 0.000 0.257 80 K C -1.791 174.815 176.600 0.009 0.000 0.939 80 K CA -0.394 55.823 56.287 -0.117 0.000 0.809 80 K CB 1.990 34.491 32.500 0.002 0.000 1.121 80 K HN 0.376 nan 8.250 nan 0.000 0.425 81 V N 2.034 122.000 119.914 0.086 0.000 3.102 81 V HA 0.396 4.517 4.120 0.002 0.000 0.312 81 V C -1.031 175.139 176.094 0.126 0.000 1.135 81 V CA -1.024 61.342 62.300 0.109 0.000 1.022 81 V CB 1.998 33.949 31.823 0.212 0.000 1.056 81 V HN 0.767 nan 8.190 nan 0.000 0.436 82 E N 0.727 120.973 120.200 0.077 0.000 2.133 82 E HA 0.670 5.021 4.350 0.002 0.000 0.274 82 E C 0.769 177.430 176.600 0.101 0.000 0.930 82 E CA 0.192 56.629 56.400 0.060 0.000 0.770 82 E CB 1.688 31.387 29.700 -0.000 0.000 1.104 82 E HN 0.768 nan 8.360 nan 0.000 0.403 83 A N 2.680 125.572 122.820 0.120 0.000 1.903 83 A HA -0.272 4.049 4.320 0.002 0.000 0.219 83 A C 2.006 179.695 177.584 0.175 0.000 1.191 83 A CA 2.595 54.738 52.037 0.177 0.000 0.638 83 A CB -1.177 17.870 19.000 0.078 0.000 0.823 83 A HN 0.733 nan 8.150 nan 0.000 0.451 84 T N -1.861 112.730 114.554 0.061 0.000 2.977 84 T HA -0.138 4.213 4.350 0.002 0.000 0.271 84 T C 1.699 176.373 174.700 -0.044 0.000 1.105 84 T CA 1.527 63.639 62.100 0.020 0.000 1.116 84 T CB -0.316 68.546 68.868 -0.009 0.000 0.878 84 T HN 0.613 nan 8.240 nan 0.000 0.509 85 K N 0.691 120.996 120.400 -0.158 0.000 2.152 85 K HA -0.087 4.234 4.320 0.002 0.000 0.206 85 K C 0.772 177.093 176.600 -0.465 0.000 1.048 85 K CA 1.225 57.276 56.287 -0.392 0.000 0.933 85 K CB -0.316 31.788 32.500 -0.660 0.000 0.721 85 K HN 0.504 nan 8.250 nan 0.000 0.447 86 F N -0.131 119.823 119.950 0.006 0.000 2.664 86 F HA 0.102 4.630 4.527 0.002 0.000 0.301 86 F C 1.945 177.750 175.800 0.007 0.000 1.126 86 F CA 0.147 58.151 58.000 0.007 0.000 1.373 86 F CB 0.297 39.302 39.000 0.007 0.000 1.042 86 F HN -0.038 nan 8.300 nan 0.000 0.535 87 T N -0.112 114.503 114.554 0.102 0.000 3.057 87 T HA -0.064 4.287 4.350 0.002 0.000 0.254 87 T C 1.591 176.321 174.700 0.050 0.000 1.094 87 T CA 0.420 62.565 62.100 0.074 0.000 1.088 87 T CB -0.210 68.685 68.868 0.046 0.000 0.934 87 T HN 0.505 nan 8.240 nan 0.000 0.497 88 E N 1.685 121.903 120.200 0.030 0.000 2.445 88 E HA -0.020 4.331 4.350 0.002 0.000 0.204 88 E C 1.548 178.182 176.600 0.057 0.000 1.194 88 E CA 0.418 56.837 56.400 0.031 0.000 0.950 88 E CB -0.586 29.117 29.700 0.005 0.000 0.976 88 E HN 0.512 nan 8.360 nan 0.000 0.519 89 V N -2.679 117.272 119.914 0.061 0.000 3.305 89 V HA 0.065 4.186 4.120 0.002 0.000 0.269 89 V C 2.008 178.133 176.094 0.052 0.000 1.157 89 V CA 0.984 63.317 62.300 0.056 0.000 1.157 89 V CB -0.506 31.350 31.823 0.054 0.000 0.772 89 V HN 0.300 nan 8.190 nan 0.000 0.498 90 G N -0.468 108.373 108.800 0.069 0.000 2.469 90 G HA2 -0.279 3.682 3.960 0.002 0.000 0.220 90 G HA3 -0.279 3.682 3.960 0.002 0.000 0.220 90 G C 1.340 176.322 174.900 0.137 0.000 1.136 90 G CA 1.754 46.905 45.100 0.085 0.000 0.759 90 G HN 0.681 nan 8.290 nan 0.000 0.562 91 Y N -1.697 118.607 120.300 0.006 0.000 2.476 91 Y HA 0.271 4.822 4.550 0.002 0.000 0.281 91 Y C 1.590 177.494 175.900 0.006 0.000 1.126 91 Y CA -0.181 57.922 58.100 0.005 0.000 1.084 91 Y CB 0.326 38.788 38.460 0.002 0.000 1.339 91 Y HN 0.020 nan 8.280 nan 0.000 0.556 92 V N 0.457 120.510 119.914 0.233 0.000 4.308 92 V HA 0.627 4.748 4.120 0.002 0.000 0.265 92 V C 0.485 176.620 176.094 0.067 0.000 0.981 92 V CA 0.427 62.818 62.300 0.151 0.000 0.740 92 V CB -0.162 31.722 31.823 0.100 0.000 1.144 92 V HN 0.382 nan 8.190 nan 0.000 0.363 93 G N 0.337 109.170 108.800 0.055 0.000 2.139 93 G HA2 0.521 4.482 3.960 0.002 0.000 0.315 93 G HA3 0.521 4.482 3.960 0.002 0.000 0.315 93 G C -1.659 173.275 174.900 0.056 0.000 1.599 93 G CA -0.529 44.601 45.100 0.049 0.000 0.960 93 G HN 0.616 nan 8.290 nan 0.000 0.615 94 K N 1.610 122.066 120.400 0.093 0.000 2.565 94 K HA 0.618 4.939 4.320 0.002 0.000 0.249 94 K C -0.849 175.938 176.600 0.311 0.000 0.958 94 K CA -0.628 55.740 56.287 0.135 0.000 0.806 94 K CB 1.619 34.121 32.500 0.004 0.000 1.194 94 K HN 0.334 nan 8.250 nan 0.000 0.434 95 E N 3.729 124.090 120.200 0.267 0.000 2.179 95 E HA 0.171 4.523 4.350 0.002 0.000 0.275 95 E C 0.765 177.429 176.600 0.106 0.000 0.945 95 E CA -0.630 55.883 56.400 0.188 0.000 0.792 95 E CB 1.808 31.555 29.700 0.078 0.000 1.125 95 E HN 0.360 nan 8.360 nan 0.000 0.397 96 V N 2.433 122.213 119.914 -0.224 0.000 2.363 96 V HA -0.338 3.783 4.120 0.002 0.000 0.254 96 V C 1.173 177.160 176.094 -0.178 0.000 1.074 96 V CA 2.219 64.220 62.300 -0.498 0.000 1.069 96 V CB -0.408 31.143 31.823 -0.454 0.000 0.659 96 V HN 0.585 nan 8.190 nan 0.000 0.455 97 D N 0.422 120.783 120.400 -0.064 0.000 2.203 97 D HA -0.187 4.454 4.640 0.002 0.000 0.199 97 D C 2.360 178.674 176.300 0.024 0.000 0.997 97 D CA 1.768 55.760 54.000 -0.013 0.000 0.863 97 D CB -0.478 40.325 40.800 0.006 0.000 0.928 97 D HN 0.676 nan 8.370 nan 0.000 0.458 98 S N 0.400 116.143 115.700 0.071 0.000 2.387 98 S HA -0.214 4.257 4.470 0.002 0.000 0.230 98 S C 2.180 176.841 174.600 0.101 0.000 1.035 98 S CA 0.794 59.063 58.200 0.115 0.000 1.014 98 S CB -0.755 62.570 63.200 0.208 0.000 0.836 98 S HN 0.330 nan 8.310 nan 0.000 0.466 99 I N 1.073 121.698 120.570 0.092 0.000 2.052 99 I HA -0.209 3.962 4.170 0.002 0.000 0.235 99 I C 2.406 178.531 176.117 0.013 0.000 1.046 99 I CA 1.590 62.927 61.300 0.061 0.000 1.308 99 I CB -0.569 37.438 38.000 0.011 0.000 1.031 99 I HN 0.255 nan 8.210 nan 0.000 0.395 100 I N 0.549 121.121 120.570 0.004 0.000 2.208 100 I HA -0.269 3.902 4.170 0.002 0.000 0.245 100 I C 2.594 178.718 176.117 0.011 0.000 1.097 100 I CA 1.397 62.695 61.300 -0.003 0.000 1.363 100 I CB -0.810 37.196 38.000 0.010 0.000 1.051 100 I HN 0.131 nan 8.210 nan 0.000 0.413 101 R N 0.994 121.512 120.500 0.030 0.000 2.112 101 R HA -0.229 4.112 4.340 0.002 0.000 0.242 101 R C 1.894 178.223 176.300 0.049 0.000 1.137 101 R CA 2.152 58.282 56.100 0.050 0.000 0.944 101 R CB -0.575 29.758 30.300 0.055 0.000 0.857 101 R HN 0.340 nan 8.270 nan 0.000 0.435 102 D N -0.020 120.403 120.400 0.038 0.000 2.117 102 D HA -0.166 4.476 4.640 0.002 0.000 0.197 102 D C 1.897 178.196 176.300 -0.001 0.000 0.987 102 D CA 0.993 55.008 54.000 0.026 0.000 0.829 102 D CB -0.326 40.488 40.800 0.023 0.000 0.961 102 D HN 0.208 nan 8.370 nan 0.000 0.460 103 L N 0.851 122.061 121.223 -0.021 0.000 1.997 103 L HA -0.254 4.087 4.340 0.002 0.000 0.216 103 L C 2.165 179.011 176.870 -0.040 0.000 1.074 103 L CA 1.777 56.591 54.840 -0.044 0.000 0.763 103 L CB -0.664 41.357 42.059 -0.063 0.000 0.890 103 L HN 0.147 nan 8.230 nan 0.000 0.434 104 T N -0.776 113.754 114.554 -0.039 0.000 2.607 104 T HA -0.225 4.126 4.350 0.002 0.000 0.267 104 T C 1.386 175.986 174.700 -0.168 0.000 1.049 104 T CA 1.589 63.632 62.100 -0.095 0.000 1.162 104 T CB -0.522 68.306 68.868 -0.066 0.000 0.863 104 T HN 0.362 nan 8.240 nan 0.000 0.424 105 D N 1.670 122.016 120.400 -0.089 0.000 2.160 105 D HA -0.183 4.458 4.640 0.002 0.000 0.189 105 D C 2.407 178.669 176.300 -0.062 0.000 1.003 105 D CA 1.708 55.679 54.000 -0.048 0.000 0.846 105 D CB -0.891 39.943 40.800 0.057 0.000 0.949 105 D HN 0.429 nan 8.370 nan 0.000 0.446 106 A N 0.867 123.668 122.820 -0.031 0.000 1.940 106 A HA -0.207 4.114 4.320 0.002 0.000 0.221 106 A C 2.333 179.902 177.584 -0.024 0.000 1.190 106 A CA 3.201 55.230 52.037 -0.013 0.000 0.647 106 A CB -0.958 18.041 19.000 -0.002 0.000 0.821 106 A HN 0.308 nan 8.150 nan 0.000 0.457 107 A N -0.912 121.877 122.820 -0.052 0.000 1.898 107 A HA 0.042 4.363 4.320 0.002 0.000 0.216 107 A C 2.184 179.723 177.584 -0.075 0.000 1.181 107 A CA 1.673 53.680 52.037 -0.051 0.000 0.620 107 A CB -0.899 18.067 19.000 -0.057 0.000 0.819 107 A HN 0.483 nan 8.150 nan 0.000 0.442 108 V N 1.144 120.967 119.914 -0.152 0.000 2.594 108 V HA -0.226 3.895 4.120 0.002 0.000 0.253 108 V C 2.589 178.658 176.094 -0.041 0.000 1.069 108 V CA 2.186 64.404 62.300 -0.136 0.000 1.082 108 V CB -0.641 31.020 31.823 -0.270 0.000 0.680 108 V HN 0.717 nan 8.190 nan 0.000 0.469 109 K N -0.322 120.062 120.400 -0.028 0.000 2.186 109 K HA -0.052 4.269 4.320 0.002 0.000 0.202 109 K C 2.057 178.658 176.600 0.000 0.000 1.052 109 K CA 1.117 57.404 56.287 -0.000 0.000 0.965 109 K CB -0.125 32.380 32.500 0.007 0.000 0.746 109 K HN 0.286 nan 8.250 nan 0.000 0.457 110 M N 1.709 121.306 119.600 -0.005 0.000 2.126 110 M HA -0.166 4.315 4.480 0.002 0.000 0.259 110 M C 2.519 178.819 176.300 0.000 0.000 1.073 110 M CA 1.938 57.238 55.300 0.001 0.000 1.103 110 M CB -1.037 31.565 32.600 0.003 0.000 1.284 110 M HN 0.147 nan 8.290 nan 0.000 0.420 111 V N -1.054 118.857 119.914 -0.003 0.000 2.324 111 V HA -0.291 3.830 4.120 0.002 0.000 0.250 111 V C 2.408 178.506 176.094 0.007 0.000 1.060 111 V CA 2.290 64.591 62.300 0.002 0.000 1.042 111 V CB -1.221 30.602 31.823 -0.000 0.000 0.650 111 V HN 0.456 nan 8.190 nan 0.000 0.450 112 R N 0.540 121.045 120.500 0.008 0.000 2.126 112 R HA -0.130 4.211 4.340 0.002 0.000 0.224 112 R C 2.302 178.610 176.300 0.014 0.000 1.128 112 R CA 2.683 58.792 56.100 0.015 0.000 0.895 112 R CB -0.784 29.527 30.300 0.019 0.000 0.817 112 R HN 0.416 nan 8.270 nan 0.000 0.435 113 V N 1.231 121.152 119.914 0.012 0.000 2.511 113 V HA -0.302 3.819 4.120 0.002 0.000 0.257 113 V C 2.421 178.521 176.094 0.010 0.000 1.088 113 V CA 2.225 64.531 62.300 0.011 0.000 1.098 113 V CB -0.764 31.064 31.823 0.008 0.000 0.674 113 V HN 0.491 nan 8.190 nan 0.000 0.470 114 Q N 0.121 119.926 119.800 0.009 0.000 2.124 114 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 114 Q C 2.159 178.166 176.000 0.012 0.000 0.977 114 Q CA 2.072 57.880 55.803 0.008 0.000 0.850 114 Q CB -0.404 28.337 28.738 0.005 0.000 0.901 114 Q HN 0.668 nan 8.270 nan 0.000 0.429 115 A N -0.258 122.571 122.820 0.014 0.000 1.878 115 A HA -0.021 4.300 4.320 0.002 0.000 0.213 115 A C 1.948 179.544 177.584 0.021 0.000 1.192 115 A CA 0.888 52.935 52.037 0.017 0.000 0.619 115 A CB -0.565 18.446 19.000 0.018 0.000 0.837 115 A HN 0.403 nan 8.150 nan 0.000 0.446 116 I N -0.025 120.557 120.570 0.020 0.000 2.043 116 I HA -0.289 3.882 4.170 0.002 0.000 0.231 116 I C 2.265 178.397 176.117 0.026 0.000 1.024 116 I CA 1.624 62.937 61.300 0.022 0.000 1.309 116 I CB -0.615 37.396 38.000 0.017 0.000 1.030 116 I HN 0.284 nan 8.210 nan 0.000 0.389 117 E N 0.796 121.010 120.200 0.022 0.000 2.394 117 E HA -0.285 4.066 4.350 0.002 0.000 0.202 117 E C 1.881 178.502 176.600 0.035 0.000 1.029 117 E CA 1.080 57.496 56.400 0.027 0.000 0.855 117 E CB -0.374 29.338 29.700 0.019 0.000 0.770 117 E HN 0.476 nan 8.360 nan 0.000 0.527 118 K N 1.210 121.629 120.400 0.031 0.000 2.007 118 K HA -0.090 4.231 4.320 0.002 0.000 0.206 118 K C 1.140 177.766 176.600 0.043 0.000 1.047 118 K CA 1.422 57.727 56.287 0.031 0.000 0.937 118 K CB 0.156 32.669 32.500 0.022 0.000 0.718 118 K HN 0.097 nan 8.250 nan 0.000 0.438 119 N N 0.050 118.779 118.700 0.049 0.000 2.416 119 N HA -0.009 4.732 4.740 0.002 0.000 0.267 119 N C 0.780 176.342 175.510 0.086 0.000 1.294 119 N CA -0.223 52.867 53.050 0.066 0.000 0.891 119 N CB 0.488 39.003 38.487 0.047 0.000 1.238 119 N HN 0.134 nan 8.380 nan 0.000 0.508 120 R N -0.058 120.492 120.500 0.082 0.000 2.127 120 R HA -0.180 4.161 4.340 0.002 0.000 0.238 120 R C 1.134 177.486 176.300 0.086 0.000 1.134 120 R CA 1.105 57.242 56.100 0.062 0.000 0.975 120 R CB -0.233 30.089 30.300 0.036 0.000 0.865 120 R HN 0.226 nan 8.270 nan 0.000 0.447 121 Y N 1.340 121.645 120.300 0.008 0.000 2.049 121 Y HA -0.241 4.310 4.550 0.002 0.000 0.277 121 Y C 2.450 178.357 175.900 0.011 0.000 1.143 121 Y CA 1.770 59.876 58.100 0.009 0.000 1.115 121 Y CB -0.288 38.177 38.460 0.009 0.000 0.975 121 Y HN -0.038 nan 8.280 nan 0.000 0.487 122 R N 0.075 120.744 120.500 0.281 0.000 2.159 122 R HA -0.307 4.034 4.340 0.002 0.000 0.252 122 R C 2.293 178.663 176.300 0.116 0.000 1.144 122 R CA 1.515 57.714 56.100 0.165 0.000 0.961 122 R CB -1.277 29.078 30.300 0.091 0.000 0.877 122 R HN 0.502 nan 8.270 nan 0.000 0.444 123 A N 0.977 123.847 122.820 0.084 0.000 1.835 123 A HA -0.235 4.086 4.320 0.002 0.000 0.215 123 A C 2.120 179.723 177.584 0.032 0.000 1.199 123 A CA 1.684 53.750 52.037 0.047 0.000 0.615 123 A CB -0.720 18.299 19.000 0.032 0.000 0.838 123 A HN 0.498 nan 8.150 nan 0.000 0.444 124 E N -0.264 119.939 120.200 0.005 0.000 2.114 124 E HA -0.307 4.044 4.350 0.002 0.000 0.199 124 E C 1.994 178.588 176.600 -0.011 0.000 1.008 124 E CA 1.736 58.113 56.400 -0.038 0.000 0.810 124 E CB -0.199 29.422 29.700 -0.131 0.000 0.739 124 E HN 0.754 nan 8.360 nan 0.000 0.456 125 E N 0.253 120.480 120.200 0.044 0.000 2.012 125 E HA -0.214 4.137 4.350 0.002 0.000 0.197 125 E C 2.380 179.020 176.600 0.067 0.000 1.007 125 E CA 1.533 57.991 56.400 0.096 0.000 0.816 125 E CB -0.174 29.646 29.700 0.201 0.000 0.762 125 E HN 0.341 nan 8.360 nan 0.000 0.451 126 L N 0.413 121.675 121.223 0.065 0.000 2.127 126 L HA -0.200 4.141 4.340 0.002 0.000 0.211 126 L C 2.670 179.559 176.870 0.033 0.000 1.089 126 L CA 0.967 55.837 54.840 0.050 0.000 0.757 126 L CB -0.582 41.505 42.059 0.046 0.000 0.899 126 L HN 0.252 nan 8.230 nan 0.000 0.434 127 A N 1.301 124.135 122.820 0.023 0.000 1.877 127 A HA -0.216 4.105 4.320 0.002 0.000 0.216 127 A C 2.092 179.680 177.584 0.006 0.000 1.186 127 A CA 1.879 53.922 52.037 0.010 0.000 0.620 127 A CB -0.422 18.578 19.000 0.000 0.000 0.822 127 A HN 0.579 nan 8.150 nan 0.000 0.443 128 E N -0.156 120.049 120.200 0.009 0.000 2.481 128 E HA -0.006 4.345 4.350 0.002 0.000 0.195 128 E C 1.346 177.958 176.600 0.020 0.000 1.047 128 E CA 1.113 57.519 56.400 0.009 0.000 0.867 128 E CB -0.102 29.603 29.700 0.008 0.000 0.858 128 E HN 0.574 nan 8.360 nan 0.000 0.513 129 E N 1.048 121.265 120.200 0.028 0.000 2.442 129 E HA 0.042 4.393 4.350 0.002 0.000 0.195 129 E C 1.696 178.310 176.600 0.022 0.000 1.030 129 E CA 0.456 56.878 56.400 0.036 0.000 0.869 129 E CB 0.097 29.828 29.700 0.051 0.000 0.857 129 E HN 0.277 nan 8.360 nan 0.000 0.505 130 R N -0.591 119.916 120.500 0.012 0.000 2.365 130 R HA 0.314 4.655 4.340 0.002 0.000 0.223 130 R C 1.335 177.625 176.300 -0.017 0.000 0.899 130 R CA 0.128 56.229 56.100 0.001 0.000 1.059 130 R CB 0.252 30.555 30.300 0.004 0.000 1.086 130 R HN 0.211 nan 8.270 nan 0.000 0.522 131 I N 0.513 121.071 120.570 -0.020 0.000 3.030 131 I HA -0.092 4.079 4.170 0.002 0.000 0.270 131 I C 1.322 177.397 176.117 -0.070 0.000 1.211 131 I CA 0.534 61.809 61.300 -0.041 0.000 1.479 131 I CB 0.267 38.248 38.000 -0.031 0.000 1.105 131 I HN 0.184 nan 8.210 nan 0.000 0.447 132 L N 0.024 121.219 121.223 -0.047 0.000 2.341 132 L HA -0.071 4.271 4.340 0.002 0.000 0.214 132 L C 1.786 178.609 176.870 -0.079 0.000 1.115 132 L CA 0.639 55.442 54.840 -0.062 0.000 0.820 132 L CB -0.449 41.613 42.059 0.006 0.000 0.944 132 L HN 0.215 nan 8.230 nan 0.000 0.452 133 D N -0.158 120.208 120.400 -0.056 0.000 2.178 133 D HA -0.156 4.485 4.640 0.002 0.000 0.202 133 D C 2.154 178.408 176.300 -0.077 0.000 0.974 133 D CA 1.150 55.117 54.000 -0.054 0.000 0.841 133 D CB 0.236 41.015 40.800 -0.034 0.000 0.953 133 D HN 0.188 nan 8.370 nan 0.000 0.478 134 V N 0.707 120.565 119.914 -0.093 0.000 2.788 134 V HA -0.074 4.048 4.120 0.002 0.000 0.251 134 V C 2.232 178.226 176.094 -0.167 0.000 1.068 134 V CA 0.703 62.939 62.300 -0.105 0.000 1.090 134 V CB -0.083 31.686 31.823 -0.090 0.000 0.710 134 V HN 0.087 nan 8.190 nan 0.000 0.467 135 L N -0.040 121.030 121.223 -0.255 0.000 2.072 135 L HA 0.084 4.425 4.340 0.002 0.000 0.205 135 L C 0.558 177.196 176.870 -0.385 0.000 1.079 135 L CA 1.202 55.749 54.840 -0.488 0.000 0.752 135 L CB -0.072 41.486 42.059 -0.835 0.000 0.906 135 L HN 0.277 nan 8.230 nan 0.000 0.436 136 I N -0.647 119.796 120.570 -0.212 0.000 2.668 136 I HA 0.265 4.436 4.170 0.002 0.000 0.276 136 I C -2.440 173.645 176.117 -0.053 0.000 1.139 136 I CA -1.883 59.374 61.300 -0.071 0.000 1.133 136 I CB 0.613 38.633 38.000 0.034 0.000 1.327 136 I HN -0.268 nan 8.210 nan 0.000 0.520 137 P HA 0.012 nan 4.420 nan 0.000 0.247 137 P C -2.186 175.088 177.300 -0.043 0.000 1.141 137 P CA -0.363 62.708 63.100 -0.048 0.000 0.858 137 P CB -0.488 31.187 31.700 -0.041 0.000 0.804 138 P HA 0.086 nan 4.420 nan 0.000 0.265 138 P C -0.360 176.898 177.300 -0.069 0.000 1.193 138 P CA 0.097 63.156 63.100 -0.067 0.000 0.765 138 P CB 0.608 32.258 31.700 -0.084 0.000 0.823 139 A N 3.317 126.091 122.820 -0.076 0.000 2.350 139 A HA 0.327 4.648 4.320 0.002 0.000 0.293 139 A C 0.134 177.664 177.584 -0.089 0.000 1.231 139 A CA -0.587 51.409 52.037 -0.068 0.000 0.883 139 A CB -0.452 18.512 19.000 -0.059 0.000 1.133 139 A HN 0.523 nan 8.150 nan 0.000 0.533 140 K N 2.709 123.066 120.400 -0.070 0.000 2.619 140 K HA -0.020 4.301 4.320 0.002 0.000 0.278 140 K C 0.201 176.753 176.600 -0.081 0.000 0.969 140 K CA 0.925 57.170 56.287 -0.069 0.000 1.042 140 K CB -0.250 32.229 32.500 -0.036 0.000 0.845 140 K HN 0.964 nan 8.250 nan 0.000 0.497 141 N N 1.020 119.667 118.700 -0.088 0.000 4.119 141 N HA -0.201 4.540 4.740 0.002 0.000 0.319 141 N C -1.095 174.327 175.510 -0.147 0.000 2.191 141 N CA 1.243 54.251 53.050 -0.071 0.000 2.993 141 N CB -0.139 38.335 38.487 -0.021 0.000 0.292 141 N HN 1.223 nan 8.380 nan 0.000 0.761 142 N N 1.214 119.812 118.700 -0.170 0.000 3.593 142 N HA 0.311 5.052 4.740 0.002 0.000 0.357 142 N C -0.680 174.816 175.510 -0.023 0.000 1.518 142 N CA 0.083 52.988 53.050 -0.242 0.000 0.823 142 N CB -0.128 38.022 38.487 -0.562 0.000 2.346 142 N HN 0.587 nan 8.380 nan 0.000 0.521 143 W N -0.995 120.309 121.300 0.007 0.000 3.025 143 W HA -0.045 4.616 4.660 0.002 0.000 0.178 143 W C 1.312 177.835 176.519 0.005 0.000 0.635 143 W CA 1.975 59.324 57.345 0.006 0.000 0.468 143 W CB -1.816 27.647 29.460 0.006 0.000 2.731 143 W HN 1.608 nan 8.180 nan 0.000 0.408 144 G N -1.347 107.621 108.800 0.279 0.000 2.481 144 G HA2 -0.125 3.836 3.960 0.002 0.000 0.200 144 G HA3 -0.125 3.836 3.960 0.002 0.000 0.200 144 G C -0.093 174.865 174.900 0.097 0.000 1.012 144 G CA 0.729 45.916 45.100 0.145 0.000 0.676 144 G HN 0.562 nan 8.290 nan 0.000 0.488 145 Q N -0.104 119.759 119.800 0.105 0.000 2.990 145 Q HA 0.699 5.040 4.340 0.002 0.000 0.255 145 Q C 1.170 177.214 176.000 0.073 0.000 1.040 145 Q CA 0.511 56.357 55.803 0.071 0.000 0.897 145 Q CB 1.225 29.997 28.738 0.057 0.000 1.429 145 Q HN 0.440 nan 8.270 nan 0.000 0.497 146 T N -2.346 112.239 114.554 0.053 0.000 3.251 146 T HA 0.193 4.544 4.350 0.002 0.000 0.259 146 T C -0.406 174.324 174.700 0.051 0.000 0.998 146 T CA -0.108 62.020 62.100 0.047 0.000 0.905 146 T CB -0.439 68.447 68.868 0.030 0.000 1.067 146 T HN 0.582 nan 8.240 nan 0.000 0.569 147 E N 0.488 120.726 120.200 0.064 0.000 2.364 147 E HA 0.205 4.556 4.350 0.002 0.000 0.270 147 E C 1.120 177.765 176.600 0.075 0.000 1.398 147 E CA -0.531 55.903 56.400 0.056 0.000 1.721 147 E CB 0.463 30.190 29.700 0.044 0.000 1.525 147 E HN 0.276 nan 8.360 nan 0.000 0.446 148 Q N 1.273 121.123 119.800 0.084 0.000 2.297 148 Q HA -0.199 4.142 4.340 0.002 0.000 0.204 148 Q C 1.996 178.042 176.000 0.077 0.000 0.962 148 Q CA 1.619 57.485 55.803 0.105 0.000 0.879 148 Q CB 0.139 28.933 28.738 0.093 0.000 0.947 148 Q HN 0.574 nan 8.270 nan 0.000 0.462 149 Q N -0.533 119.299 119.800 0.054 0.000 2.137 149 Q HA -0.090 4.251 4.340 0.002 0.000 0.198 149 Q C 1.576 177.597 176.000 0.036 0.000 0.960 149 Q CA 1.172 57.000 55.803 0.041 0.000 0.847 149 Q CB 0.066 28.823 28.738 0.031 0.000 0.915 149 Q HN 0.467 nan 8.270 nan 0.000 0.448 150 Q N -0.513 119.307 119.800 0.033 0.000 2.220 150 Q HA -0.015 4.326 4.340 0.002 0.000 0.205 150 Q C 0.893 176.906 176.000 0.022 0.000 0.865 150 Q CA 0.011 55.828 55.803 0.024 0.000 0.960 150 Q CB 0.506 29.255 28.738 0.018 0.000 1.097 150 Q HN 0.239 nan 8.270 nan 0.000 0.493 151 E N 0.891 121.111 120.200 0.033 0.000 2.051 151 E HA -0.038 4.313 4.350 0.002 0.000 0.189 151 E C -0.991 175.610 176.600 0.003 0.000 0.979 151 E CA 0.960 57.372 56.400 0.020 0.000 0.803 151 E CB -0.569 29.166 29.700 0.058 0.000 0.761 151 E HN 0.319 nan 8.360 nan 0.000 0.451 152 P HA -0.075 nan 4.420 nan 0.000 0.227 152 P C -0.683 176.628 177.300 0.018 0.000 1.145 152 P CA 1.305 64.419 63.100 0.024 0.000 0.769 152 P CB -0.387 31.339 31.700 0.043 0.000 0.769 153 S N -2.814 112.893 115.700 0.011 0.000 3.392 153 S HA -0.212 4.259 4.470 0.002 0.000 0.856 153 S C 1.118 175.727 174.600 0.016 0.000 1.165 153 S CA -0.218 57.987 58.200 0.009 0.000 0.983 153 S CB -1.275 61.928 63.200 0.005 0.000 0.672 153 S HN 0.292 nan 8.310 nan 0.000 0.271 154 A N 3.225 126.049 122.820 0.005 0.000 2.076 154 A HA 0.246 4.567 4.320 0.002 0.000 0.220 154 A C 2.434 180.012 177.584 -0.010 0.000 1.160 154 A CA 2.461 54.495 52.037 -0.006 0.000 0.653 154 A CB -1.457 17.532 19.000 -0.017 0.000 0.801 154 A HN 2.175 nan 8.150 nan 0.000 0.455 155 A N 0.075 122.904 122.820 0.016 0.000 1.832 155 A HA -0.150 4.171 4.320 0.002 0.000 0.214 155 A C 2.240 179.906 177.584 0.137 0.000 1.200 155 A CA 1.699 53.769 52.037 0.055 0.000 0.610 155 A CB -0.593 18.465 19.000 0.096 0.000 0.842 155 A HN 0.548 nan 8.150 nan 0.000 0.444 156 R N -0.322 120.259 120.500 0.136 0.000 2.105 156 R HA -0.190 4.151 4.340 0.002 0.000 0.239 156 R C 2.273 178.648 176.300 0.125 0.000 1.135 156 R CA 1.882 58.075 56.100 0.156 0.000 0.967 156 R CB -0.339 30.012 30.300 0.084 0.000 0.861 156 R HN 0.715 nan 8.270 nan 0.000 0.442 157 Q N -0.324 119.516 119.800 0.067 0.000 2.167 157 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 157 Q C 2.121 178.132 176.000 0.018 0.000 0.970 157 Q CA 1.375 57.203 55.803 0.042 0.000 0.855 157 Q CB -0.053 28.698 28.738 0.022 0.000 0.911 157 Q HN 0.447 nan 8.270 nan 0.000 0.438 158 A N 0.806 123.610 122.820 -0.028 0.000 1.835 158 A HA -0.164 4.157 4.320 0.002 0.000 0.215 158 A C 1.724 179.235 177.584 -0.121 0.000 1.199 158 A CA 1.207 53.164 52.037 -0.133 0.000 0.615 158 A CB -0.911 17.919 19.000 -0.284 0.000 0.838 158 A HN 0.305 nan 8.150 nan 0.000 0.444 159 F N 0.009 119.958 119.950 -0.001 0.000 2.250 159 F HA -0.135 4.393 4.527 0.002 0.000 0.301 159 F C 2.321 178.122 175.800 0.001 0.000 1.077 159 F CA 1.561 59.560 58.000 -0.001 0.000 1.348 159 F CB -0.407 38.592 39.000 -0.003 0.000 1.040 159 F HN 0.200 nan 8.300 nan 0.000 0.509 160 R N 1.179 121.778 120.500 0.165 0.000 2.082 160 R HA -0.201 4.140 4.340 0.002 0.000 0.234 160 R C 2.220 178.560 176.300 0.068 0.000 1.136 160 R CA 1.962 58.123 56.100 0.101 0.000 0.935 160 R CB -0.589 29.756 30.300 0.076 0.000 0.842 160 R HN 0.079 nan 8.270 nan 0.000 0.430 161 K N 0.539 120.963 120.400 0.041 0.000 2.032 161 K HA -0.134 4.187 4.320 0.002 0.000 0.209 161 K C 1.785 178.400 176.600 0.024 0.000 1.048 161 K CA 2.066 58.366 56.287 0.022 0.000 0.927 161 K CB -0.084 32.415 32.500 -0.001 0.000 0.712 161 K HN 0.232 nan 8.250 nan 0.000 0.441 162 K N 0.096 120.513 120.400 0.028 0.000 2.009 162 K HA -0.172 4.149 4.320 0.002 0.000 0.210 162 K C 2.083 178.720 176.600 0.062 0.000 1.049 162 K CA 1.484 57.795 56.287 0.040 0.000 0.929 162 K CB -0.475 32.057 32.500 0.053 0.000 0.714 162 K HN 0.096 nan 8.250 nan 0.000 0.440 163 L N 1.875 123.153 121.223 0.091 0.000 1.933 163 L HA -0.236 4.105 4.340 0.002 0.000 0.220 163 L C 2.217 179.108 176.870 0.035 0.000 1.078 163 L CA 1.824 56.705 54.840 0.069 0.000 0.773 163 L CB -0.433 41.670 42.059 0.073 0.000 0.890 163 L HN 0.049 nan 8.230 nan 0.000 0.434 164 R N -0.519 119.997 120.500 0.028 0.000 2.120 164 R HA -0.054 4.288 4.340 0.002 0.000 0.234 164 R C 0.253 176.557 176.300 0.006 0.000 1.123 164 R CA 1.357 57.462 56.100 0.008 0.000 0.975 164 R CB -0.234 30.069 30.300 0.005 0.000 0.866 164 R HN 0.538 nan 8.270 nan 0.000 0.446 165 E N -0.117 120.091 120.200 0.014 0.000 3.651 165 E HA 0.337 4.688 4.350 0.002 0.000 0.220 165 E C -0.350 176.256 176.600 0.011 0.000 1.222 165 E CA -0.430 55.976 56.400 0.009 0.000 1.114 165 E CB 1.568 31.273 29.700 0.007 0.000 1.278 165 E HN 0.352 nan 8.360 nan 0.000 0.412 166 G N 0.693 109.501 108.800 0.013 0.000 2.367 166 G HA2 -0.051 3.910 3.960 0.002 0.000 0.272 166 G HA3 -0.051 3.910 3.960 0.002 0.000 0.272 166 G C -0.380 174.532 174.900 0.020 0.000 1.271 166 G CA -0.745 44.364 45.100 0.015 0.000 0.893 166 G HN 0.200 nan 8.290 nan 0.000 0.485 167 Q N -0.882 118.933 119.800 0.025 0.000 2.388 167 Q HA 0.497 4.838 4.340 0.002 0.000 0.607 167 Q C -0.260 175.765 176.000 0.042 0.000 1.050 167 Q CA 0.413 56.233 55.803 0.029 0.000 0.662 167 Q CB -0.136 28.620 28.738 0.030 0.000 4.101 167 Q HN 0.866 nan 8.270 nan 0.000 0.292 168 L N 1.300 122.555 121.223 0.054 0.000 2.932 168 L HA -0.178 4.163 4.340 0.002 0.000 0.604 168 L C -0.732 176.154 176.870 0.028 0.000 1.002 168 L CA 0.767 55.642 54.840 0.059 0.000 1.316 168 L CB -1.046 41.066 42.059 0.088 0.000 1.668 168 L HN 0.734 nan 8.230 nan 0.000 0.803 169 D N 1.234 121.645 120.400 0.018 0.000 2.783 169 D HA 0.244 4.885 4.640 0.002 0.000 0.306 169 D C -0.922 175.377 176.300 -0.000 0.000 1.633 169 D CA -0.013 53.990 54.000 0.006 0.000 0.796 169 D CB 0.575 41.379 40.800 0.007 0.000 1.230 169 D HN 0.506 nan 8.370 nan 0.000 0.441 170 D N 1.083 121.480 120.400 -0.004 0.000 2.966 170 D HA 0.336 4.977 4.640 0.002 0.000 0.222 170 D C -0.351 175.936 176.300 -0.022 0.000 1.292 170 D CA -0.266 53.728 54.000 -0.010 0.000 0.907 170 D CB 1.979 42.777 40.800 -0.004 0.000 1.621 170 D HN 0.232 nan 8.370 nan 0.000 0.557 171 K N 0.099 120.483 120.400 -0.026 0.000 3.552 171 K HA 0.309 4.630 4.320 0.002 0.000 0.382 171 K C -1.883 174.698 176.600 -0.032 0.000 1.059 171 K CA -1.005 55.260 56.287 -0.037 0.000 0.799 171 K CB 1.150 33.615 32.500 -0.058 0.000 1.495 171 K HN 0.259 nan 8.250 nan 0.000 0.491 172 E N 1.198 121.376 120.200 -0.036 0.000 2.246 172 E HA 0.574 4.925 4.350 0.002 0.000 0.266 172 E C -1.188 175.393 176.600 -0.032 0.000 0.880 172 E CA -1.020 55.362 56.400 -0.029 0.000 0.762 172 E CB 1.440 31.125 29.700 -0.024 0.000 1.180 172 E HN 0.397 nan 8.360 nan 0.000 0.416 173 I N 1.689 122.244 120.570 -0.027 0.000 2.648 173 I HA 0.228 4.399 4.170 0.002 0.000 0.304 173 I C 0.039 176.145 176.117 -0.019 0.000 1.009 173 I CA -0.908 60.376 61.300 -0.026 0.000 1.114 173 I CB 1.752 39.738 38.000 -0.024 0.000 1.293 173 I HN 0.609 nan 8.210 nan 0.000 0.449 174 E N 4.792 124.982 120.200 -0.017 0.000 2.216 174 E HA 0.733 5.084 4.350 0.002 0.000 0.279 174 E C -0.775 175.820 176.600 -0.008 0.000 0.997 174 E CA -0.489 55.903 56.400 -0.012 0.000 0.817 174 E CB 1.897 31.590 29.700 -0.012 0.000 1.096 174 E HN 0.552 nan 8.360 nan 0.000 0.393 175 I N 0.514 121.080 120.570 -0.006 0.000 2.674 175 I HA 0.330 4.501 4.170 0.002 0.000 0.198 175 I C -0.514 175.602 176.117 -0.002 0.000 0.416 175 I CA -0.712 60.586 61.300 -0.004 0.000 3.214 175 I CB 0.937 38.935 38.000 -0.004 0.000 1.506 175 I HN 0.791 nan 8.210 nan 0.000 0.537 214 R N 1.412 121.905 120.500 -0.012 0.000 2.633 214 R HA 0.529 4.870 4.340 0.002 0.000 0.255 214 R C -0.939 175.353 176.300 -0.013 0.000 1.106 214 R CA -0.893 55.201 56.100 -0.011 0.000 0.959 214 R CB 1.173 31.468 30.300 -0.009 0.000 1.259 214 R HN 0.545 nan 8.270 nan 0.000 0.453 215 K N 2.721 123.113 120.400 -0.013 0.000 2.414 215 K HA 0.164 4.485 4.320 0.002 0.000 0.272 215 K C -0.726 175.866 176.600 -0.013 0.000 0.993 215 K CA -0.289 55.989 56.287 -0.014 0.000 0.964 215 K CB 0.571 33.064 32.500 -0.012 0.000 0.925 215 K HN 0.513 nan 8.250 nan 0.000 0.487 216 L N 1.841 123.056 121.223 -0.015 0.000 3.360 216 L HA 0.471 4.812 4.340 0.002 0.000 0.224 216 L C -1.533 175.330 176.870 -0.013 0.000 1.813 216 L CA -0.161 54.671 54.840 -0.013 0.000 1.790 216 L CB 0.963 43.014 42.059 -0.014 0.000 1.808 216 L HN 0.922 nan 8.230 nan 0.000 0.542 217 K N -0.249 120.143 120.400 -0.014 0.000 2.578 217 K HA 0.296 4.617 4.320 0.002 0.000 0.263 217 K C 0.373 176.966 176.600 -0.012 0.000 0.973 217 K CA -0.535 55.744 56.287 -0.012 0.000 0.909 217 K CB 1.142 33.637 32.500 -0.008 0.000 1.326 217 K HN 0.366 nan 8.250 nan 0.000 0.440 218 I N 2.008 122.570 120.570 -0.014 0.000 2.151 218 I HA -0.434 3.737 4.170 0.002 0.000 0.236 218 I C 2.080 178.191 176.117 -0.010 0.000 1.000 218 I CA 1.837 63.129 61.300 -0.013 0.000 1.285 218 I CB -0.386 37.610 38.000 -0.008 0.000 0.994 218 I HN 0.741 nan 8.210 nan 0.000 0.396 219 K N 0.047 120.443 120.400 -0.007 0.000 2.242 219 K HA -0.250 4.071 4.320 0.002 0.000 0.206 219 K C 1.410 178.005 176.600 -0.009 0.000 1.045 219 K CA 1.786 58.068 56.287 -0.007 0.000 0.930 219 K CB -0.235 32.261 32.500 -0.006 0.000 0.726 219 K HN 0.546 nan 8.250 nan 0.000 0.462 220 D N -0.757 119.638 120.400 -0.009 0.000 2.525 220 D HA 0.053 4.694 4.640 0.002 0.000 0.248 220 D C 1.757 178.051 176.300 -0.010 0.000 1.000 220 D CA 0.550 54.544 54.000 -0.009 0.000 0.923 220 D CB 0.034 40.829 40.800 -0.008 0.000 1.101 220 D HN 0.069 nan 8.370 nan 0.000 0.493 221 A N 1.080 123.893 122.820 -0.011 0.000 2.076 221 A HA -0.171 4.150 4.320 0.002 0.000 0.220 221 A C 2.100 179.677 177.584 -0.012 0.000 1.160 221 A CA 1.237 53.266 52.037 -0.013 0.000 0.653 221 A CB -0.382 18.608 19.000 -0.016 0.000 0.801 221 A HN 0.107 nan 8.150 nan 0.000 0.455 222 M N -0.085 119.507 119.600 -0.013 0.000 2.099 222 M HA -0.037 4.444 4.480 0.002 0.000 0.262 222 M C 1.586 177.878 176.300 -0.013 0.000 1.067 222 M CA 1.742 57.034 55.300 -0.014 0.000 1.124 222 M CB -0.235 32.356 32.600 -0.015 0.000 1.353 222 M HN 0.284 nan 8.290 nan 0.000 0.410 223 K N -0.348 120.044 120.400 -0.012 0.000 2.525 223 K HA 0.016 4.337 4.320 0.002 0.000 0.192 223 K C 1.490 178.086 176.600 -0.008 0.000 1.029 223 K CA 0.134 56.415 56.287 -0.011 0.000 1.029 223 K CB -0.055 32.439 32.500 -0.010 0.000 0.814 223 K HN 0.332 nan 8.250 nan 0.000 0.503 224 L N 0.532 121.751 121.223 -0.008 0.000 2.221 224 L HA 0.047 4.388 4.340 0.002 0.000 0.202 224 L C 1.663 178.531 176.870 -0.004 0.000 1.074 224 L CA 1.261 56.097 54.840 -0.006 0.000 0.795 224 L CB -0.382 41.673 42.059 -0.007 0.000 0.960 224 L HN 0.149 nan 8.230 nan 0.000 0.458 225 L N -0.205 121.015 121.223 -0.005 0.000 2.044 225 L HA -0.201 4.140 4.340 0.002 0.000 0.205 225 L C 2.622 179.493 176.870 0.001 0.000 1.075 225 L CA 1.058 55.897 54.840 -0.002 0.000 0.747 225 L CB -0.470 41.587 42.059 -0.003 0.000 0.903 225 L HN 0.149 nan 8.230 nan 0.000 0.435 226 I N 0.148 120.717 120.570 -0.002 0.000 2.093 226 I HA -0.399 3.772 4.170 0.002 0.000 0.239 226 I C 2.589 178.708 176.117 0.003 0.000 1.026 226 I CA 1.636 62.935 61.300 -0.002 0.000 1.295 226 I CB -0.393 37.603 38.000 -0.008 0.000 1.007 226 I HN 0.274 nan 8.210 nan 0.000 0.401 227 E N 0.733 120.934 120.200 0.002 0.000 2.070 227 E HA -0.222 4.129 4.350 0.002 0.000 0.197 227 E C 2.036 178.640 176.600 0.007 0.000 1.004 227 E CA 1.401 57.804 56.400 0.005 0.000 0.805 227 E CB -0.237 29.465 29.700 0.004 0.000 0.744 227 E HN 0.504 nan 8.360 nan 0.000 0.451 228 E N 0.390 120.594 120.200 0.006 0.000 2.012 228 E HA -0.216 4.135 4.350 0.002 0.000 0.197 228 E C 2.089 178.695 176.600 0.011 0.000 1.007 228 E CA 1.129 57.533 56.400 0.008 0.000 0.816 228 E CB -0.168 29.535 29.700 0.006 0.000 0.762 228 E HN 0.238 nan 8.360 nan 0.000 0.451 229 E N 0.568 120.775 120.200 0.012 0.000 2.065 229 E HA -0.257 4.094 4.350 0.002 0.000 0.201 229 E C 2.161 178.772 176.600 0.018 0.000 1.016 229 E CA 1.206 57.616 56.400 0.017 0.000 0.818 229 E CB -0.425 29.286 29.700 0.019 0.000 0.749 229 E HN 0.262 nan 8.360 nan 0.000 0.453 230 A N 1.655 124.486 122.820 0.017 0.000 1.958 230 A HA -0.257 4.064 4.320 0.002 0.000 0.221 230 A C 2.430 180.025 177.584 0.018 0.000 1.178 230 A CA 2.603 54.652 52.037 0.019 0.000 0.642 230 A CB -0.747 18.263 19.000 0.016 0.000 0.816 230 A HN 0.325 nan 8.150 nan 0.000 0.453 231 A N -0.201 122.629 122.820 0.016 0.000 1.842 231 A HA -0.265 4.056 4.320 0.002 0.000 0.217 231 A C 2.040 179.634 177.584 0.017 0.000 1.206 231 A CA 2.165 54.212 52.037 0.016 0.000 0.630 231 A CB -0.760 18.248 19.000 0.013 0.000 0.839 231 A HN 0.557 nan 8.150 nan 0.000 0.447 232 K N -0.759 119.651 120.400 0.016 0.000 2.117 232 K HA -0.237 4.084 4.320 0.002 0.000 0.215 232 K C 1.829 178.440 176.600 0.018 0.000 1.053 232 K CA 1.837 58.134 56.287 0.017 0.000 0.935 232 K CB -0.564 31.947 32.500 0.018 0.000 0.719 232 K HN 0.393 nan 8.250 nan 0.000 0.460 233 L N 0.847 122.081 121.223 0.020 0.000 2.093 233 L HA -0.059 4.282 4.340 0.002 0.000 0.208 233 L C 1.335 178.217 176.870 0.019 0.000 1.085 233 L CA 1.034 55.886 54.840 0.020 0.000 0.755 233 L CB -1.111 40.962 42.059 0.024 0.000 0.904 233 L HN -0.036 nan 8.230 nan 0.000 0.435 234 V N 1.439 121.365 119.914 0.019 0.000 2.963 234 V HA 0.035 4.156 4.120 0.002 0.000 0.306 234 V C 0.519 176.625 176.094 0.019 0.000 1.077 234 V CA -0.253 62.059 62.300 0.020 0.000 1.124 234 V CB 0.685 32.520 31.823 0.020 0.000 0.987 234 V HN 0.396 nan 8.190 nan 0.000 0.487 235 N N 3.148 121.860 118.700 0.021 0.000 2.402 235 N HA 0.553 5.294 4.740 0.002 0.000 0.294 235 N C -1.866 173.659 175.510 0.024 0.000 1.203 235 N CA -0.992 52.071 53.050 0.021 0.000 0.838 235 N CB 2.279 40.778 38.487 0.020 0.000 1.306 235 N HN 0.456 nan 8.380 nan 0.000 0.510 236 P HA 0.118 nan 4.420 nan 0.000 0.250 236 P C 0.493 177.812 177.300 0.032 0.000 1.202 236 P CA 0.410 63.526 63.100 0.027 0.000 0.722 236 P CB 0.108 31.820 31.700 0.021 0.000 1.432 237 E N 0.324 120.541 120.200 0.029 0.000 2.501 237 E HA -0.160 4.191 4.350 0.002 0.000 0.203 237 E C 0.598 177.217 176.600 0.032 0.000 1.072 237 E CA 0.784 57.203 56.400 0.031 0.000 0.885 237 E CB -0.667 29.047 29.700 0.024 0.000 0.813 237 E HN 0.460 nan 8.360 nan 0.000 0.556 238 E N 0.363 120.581 120.200 0.029 0.000 2.320 238 E HA 0.045 4.396 4.350 0.002 0.000 0.189 238 E C 0.796 177.414 176.600 0.030 0.000 1.100 238 E CA -0.214 56.202 56.400 0.027 0.000 1.009 238 E CB 0.270 29.984 29.700 0.023 0.000 1.145 238 E HN 0.207 nan 8.360 nan 0.000 0.454 239 L N 0.447 121.692 121.223 0.038 0.000 2.642 239 L HA 0.091 4.432 4.340 0.002 0.000 0.233 239 L C 1.832 178.726 176.870 0.040 0.000 1.077 239 L CA 0.830 55.694 54.840 0.039 0.000 0.879 239 L CB 0.099 42.190 42.059 0.053 0.000 1.151 239 L HN -0.107 nan 8.230 nan 0.000 0.495 240 K N 0.444 120.873 120.400 0.048 0.000 1.969 240 K HA -0.203 4.118 4.320 0.002 0.000 0.216 240 K C 1.076 177.697 176.600 0.034 0.000 1.048 240 K CA 1.805 58.121 56.287 0.049 0.000 0.948 240 K CB -0.425 32.104 32.500 0.048 0.000 0.726 240 K HN 0.446 nan 8.250 nan 0.000 0.442 241 Q N 0.691 120.510 119.800 0.032 0.000 2.294 241 Q HA -0.064 4.277 4.340 0.002 0.000 0.207 241 Q C -0.333 175.686 176.000 0.033 0.000 0.887 241 Q CA 0.561 56.382 55.803 0.031 0.000 0.987 241 Q CB 0.116 28.872 28.738 0.029 0.000 1.101 241 Q HN 0.409 nan 8.270 nan 0.000 0.447 242 D N -1.395 119.023 120.400 0.030 0.000 2.829 242 D HA 0.069 4.710 4.640 0.002 0.000 0.250 242 D C 1.307 177.622 176.300 0.024 0.000 1.304 242 D CA 0.382 54.400 54.000 0.031 0.000 1.197 242 D CB -0.299 40.515 40.800 0.024 0.000 1.501 242 D HN 0.152 nan 8.370 nan 0.000 0.424 243 A N 1.431 124.252 122.820 0.002 0.000 1.832 243 A HA -0.038 4.283 4.320 0.002 0.000 0.214 243 A C 2.236 179.811 177.584 -0.015 0.000 1.200 243 A CA 1.540 53.558 52.037 -0.031 0.000 0.610 243 A CB -1.199 17.741 19.000 -0.100 0.000 0.842 243 A HN 0.385 nan 8.150 nan 0.000 0.444 244 I N -2.082 118.486 120.570 -0.004 0.000 2.423 244 I HA -0.226 3.945 4.170 0.002 0.000 0.254 244 I C 1.323 177.452 176.117 0.019 0.000 1.151 244 I CA 2.309 63.614 61.300 0.009 0.000 1.421 244 I CB -0.577 37.436 38.000 0.021 0.000 1.079 244 I HN 0.102 nan 8.210 nan 0.000 0.431 245 D N 1.954 122.372 120.400 0.030 0.000 2.110 245 D HA -0.005 4.636 4.640 0.002 0.000 0.202 245 D C 2.482 178.820 176.300 0.065 0.000 0.975 245 D CA 1.773 55.799 54.000 0.042 0.000 0.839 245 D CB -0.346 40.483 40.800 0.050 0.000 0.996 245 D HN 0.464 nan 8.370 nan 0.000 0.464 246 A N 1.009 123.880 122.820 0.086 0.000 1.859 246 A HA -0.226 4.096 4.320 0.002 0.000 0.218 246 A C 2.491 180.139 177.584 0.107 0.000 1.209 246 A CA 2.164 54.285 52.037 0.140 0.000 0.639 246 A CB -1.130 17.922 19.000 0.087 0.000 0.835 246 A HN 0.118 nan 8.150 nan 0.000 0.450 247 V N 0.205 120.150 119.914 0.051 0.000 2.220 247 V HA -0.376 3.745 4.120 0.002 0.000 0.250 247 V C 2.377 178.490 176.094 0.032 0.000 1.053 247 V CA 2.598 64.915 62.300 0.029 0.000 1.019 247 V CB -1.201 30.621 31.823 -0.000 0.000 0.646 247 V HN 0.710 nan 8.190 nan 0.000 0.455 248 E N -0.628 119.587 120.200 0.024 0.000 2.273 248 E HA -0.252 4.099 4.350 0.002 0.000 0.198 248 E C 2.109 178.760 176.600 0.086 0.000 1.002 248 E CA 1.147 57.566 56.400 0.032 0.000 0.828 248 E CB -0.081 29.624 29.700 0.008 0.000 0.747 248 E HN 0.586 nan 8.360 nan 0.000 0.491 249 Q N -1.494 118.300 119.800 -0.009 0.000 2.316 249 Q HA 0.084 4.425 4.340 0.002 0.000 0.235 249 Q C 1.104 176.803 176.000 -0.501 0.000 0.863 249 Q CA 0.581 56.254 55.803 -0.217 0.000 0.939 249 Q CB 0.920 29.467 28.738 -0.319 0.000 1.108 249 Q HN 0.436 nan 8.270 nan 0.000 0.522 250 H N -1.529 117.576 119.070 0.059 0.000 3.622 250 H HA 0.226 4.783 4.556 0.002 0.000 0.259 250 H C 0.650 176.008 175.328 0.050 0.000 1.145 250 H CA 0.402 56.480 56.048 0.050 0.000 1.178 250 H CB 0.654 30.441 29.762 0.041 0.000 1.542 250 H HN 0.081 nan 8.280 nan 0.000 0.586 251 G N 1.865 110.739 108.800 0.123 0.000 2.464 251 G HA2 0.256 4.217 3.960 0.002 0.000 0.231 251 G HA3 0.256 4.217 3.960 0.002 0.000 0.231 251 G C -0.062 174.864 174.900 0.044 0.000 1.267 251 G CA 0.099 45.239 45.100 0.067 0.000 0.863 251 G HN 0.181 nan 8.290 nan 0.000 0.559 252 I N 0.523 121.134 120.570 0.068 0.000 2.619 252 I HA 0.313 4.484 4.170 0.002 0.000 0.292 252 I C -0.607 175.482 176.117 -0.046 0.000 1.100 252 I CA -0.911 60.446 61.300 0.094 0.000 1.043 252 I CB 2.575 40.781 38.000 0.343 0.000 1.239 252 I HN 0.161 nan 8.210 nan 0.000 0.420 253 V N 5.523 125.305 119.914 -0.219 0.000 2.540 253 V HA 0.377 4.498 4.120 0.002 0.000 0.302 253 V C -0.969 175.071 176.094 -0.090 0.000 1.035 253 V CA -0.670 61.436 62.300 -0.324 0.000 0.873 253 V CB 2.084 33.563 31.823 -0.574 0.000 0.992 253 V HN 0.485 nan 8.190 nan 0.000 0.428 254 F N 5.750 125.555 119.950 -0.242 0.000 2.332 254 F HA 0.612 5.140 4.527 0.002 0.000 0.368 254 F C -0.086 175.713 175.800 -0.001 0.000 1.110 254 F CA -0.527 57.465 58.000 -0.015 0.000 1.087 254 F CB 0.777 39.833 39.000 0.093 0.000 1.235 254 F HN 0.361 nan 8.300 nan 0.000 0.470 255 I N 5.832 126.208 120.570 -0.323 0.000 2.287 255 I HA 0.127 4.298 4.170 0.002 0.000 0.290 255 I C 0.010 175.955 176.117 -0.287 0.000 1.069 255 I CA -0.376 60.832 61.300 -0.153 0.000 1.237 255 I CB 0.239 38.223 38.000 -0.027 0.000 1.418 255 I HN 0.478 nan 8.210 nan 0.000 0.481 256 D N 6.431 126.786 120.400 -0.076 0.000 2.339 256 D HA 0.006 4.648 4.640 0.002 0.000 0.245 256 D C 0.457 176.753 176.300 -0.006 0.000 1.115 256 D CA -0.008 54.008 54.000 0.027 0.000 0.917 256 D CB 0.780 41.726 40.800 0.244 0.000 1.192 256 D HN 0.655 nan 8.370 nan 0.000 0.428 257 E N 0.838 121.025 120.200 -0.021 0.000 2.103 257 E HA -0.278 4.073 4.350 0.002 0.000 0.186 257 E C 0.636 177.170 176.600 -0.110 0.000 1.392 257 E CA 0.112 56.459 56.400 -0.088 0.000 0.691 257 E CB -1.712 27.958 29.700 -0.051 0.000 1.068 257 E HN 0.536 nan 8.360 nan 0.000 0.328 258 I N 1.029 121.524 120.570 -0.125 0.000 3.444 258 I HA -0.164 4.007 4.170 0.002 0.000 0.287 258 I C 1.366 177.404 176.117 -0.132 0.000 1.302 258 I CA 1.193 62.454 61.300 -0.066 0.000 1.368 258 I CB 0.011 38.014 38.000 0.006 0.000 1.048 258 I HN 0.356 nan 8.210 nan 0.000 0.487 259 D N 0.044 120.217 120.400 -0.378 0.000 2.333 259 D HA -0.128 4.513 4.640 0.002 0.000 0.208 259 D C 1.503 177.672 176.300 -0.219 0.000 0.984 259 D CA 0.440 54.130 54.000 -0.517 0.000 0.873 259 D CB -0.264 39.822 40.800 -1.191 0.000 0.935 259 D HN 0.164 nan 8.370 nan 0.000 0.521 260 K N 0.799 121.108 120.400 -0.151 0.000 2.525 260 K HA 0.123 4.444 4.320 0.002 0.000 0.192 260 K C 1.448 178.029 176.600 -0.032 0.000 1.029 260 K CA 0.186 56.427 56.287 -0.076 0.000 1.029 260 K CB 0.184 32.651 32.500 -0.055 0.000 0.814 260 K HN 0.532 nan 8.250 nan 0.000 0.503 261 I N -2.909 117.648 120.570 -0.022 0.000 3.654 261 I HA 0.270 4.441 4.170 0.002 0.000 0.337 261 I C -0.404 175.727 176.117 0.023 0.000 1.568 261 I CA -0.664 60.642 61.300 0.011 0.000 1.115 261 I CB 0.063 38.080 38.000 0.029 0.000 1.300 261 I HN -0.265 nan 8.210 nan 0.000 0.471 262 C N 1.100 120.415 119.300 0.025 0.000 2.399 262 C HA 0.346 4.807 4.460 0.002 0.000 0.348 262 C C 1.897 176.911 174.990 0.040 0.000 1.183 262 C CA -0.377 58.672 59.018 0.051 0.000 2.023 262 C CB 1.974 29.774 27.740 0.100 0.000 2.361 262 C HN 0.802 nan 8.230 nan 0.000 0.521 263 K N 1.591 122.015 120.400 0.041 0.000 2.152 263 K HA -0.311 4.010 4.320 0.002 0.000 0.206 263 K C 0.590 177.204 176.600 0.024 0.000 0.754 263 K CA 2.707 59.012 56.287 0.030 0.000 1.053 263 K CB -0.351 32.169 32.500 0.032 0.000 0.869 263 K HN 0.878 nan 8.250 nan 0.000 0.660 264 R N -1.940 118.576 120.500 0.026 0.000 1.344 264 R HA -0.112 4.229 4.340 0.002 0.000 0.438 264 R C -0.524 175.786 176.300 0.017 0.000 1.330 264 R CA 0.633 56.745 56.100 0.020 0.000 1.237 264 R CB -1.483 28.826 30.300 0.015 0.000 3.375 264 R HN 0.625 nan 8.270 nan 0.000 0.516 265 G N 1.958 110.767 108.800 0.014 0.000 2.428 265 G HA2 0.324 4.286 3.960 0.002 0.000 0.293 265 G HA3 0.324 4.286 3.960 0.002 0.000 0.293 265 G C 0.203 175.109 174.900 0.010 0.000 1.059 265 G CA 0.687 45.794 45.100 0.012 0.000 1.194 265 G HN 0.779 nan 8.290 nan 0.000 0.435 266 E N 1.198 121.404 120.200 0.010 0.000 3.016 266 E HA 0.226 4.577 4.350 0.002 0.000 0.275 266 E C -0.167 176.438 176.600 0.008 0.000 1.124 266 E CA 0.321 56.726 56.400 0.009 0.000 1.928 266 E CB 0.157 29.863 29.700 0.010 0.000 2.292 266 E HN 0.432 nan 8.360 nan 0.000 1.055 267 S N -0.917 114.789 115.700 0.009 0.000 2.608 267 S HA 0.328 4.799 4.470 0.002 0.000 0.285 267 S C -1.418 173.187 174.600 0.007 0.000 1.108 267 S CA -0.114 58.090 58.200 0.007 0.000 0.858 267 S CB 1.325 64.529 63.200 0.006 0.000 1.077 267 S HN 0.287 nan 8.310 nan 0.000 0.450 268 S N 1.417 117.121 115.700 0.006 0.000 4.175 268 S HA 0.490 4.961 4.470 0.002 0.000 0.193 268 S C 0.933 175.535 174.600 0.004 0.000 1.373 268 S CA 0.680 58.884 58.200 0.006 0.000 0.908 268 S CB -1.157 62.046 63.200 0.004 0.000 1.547 268 S HN 0.979 nan 8.310 nan 0.000 0.440 269 G N 3.102 111.905 108.800 0.005 0.000 4.234 269 G HA2 0.125 4.086 3.960 0.002 0.000 0.206 269 G HA3 0.125 4.086 3.960 0.002 0.000 0.206 269 G C -1.390 173.513 174.900 0.005 0.000 1.204 269 G CA 0.108 45.210 45.100 0.004 0.000 0.998 269 G HN 0.522 nan 8.290 nan 0.000 0.417 270 P HA 0.120 nan 4.420 nan 0.000 0.215 270 P C 0.482 177.788 177.300 0.010 0.000 1.157 270 P CA 1.349 64.454 63.100 0.008 0.000 0.869 270 P CB 0.261 31.966 31.700 0.008 0.000 0.781 271 D N 0.693 121.100 120.400 0.011 0.000 2.355 271 D HA -0.040 4.601 4.640 0.002 0.000 0.253 271 D C 1.402 177.711 176.300 0.014 0.000 1.187 271 D CA 0.055 54.062 54.000 0.013 0.000 0.900 271 D CB -0.632 40.176 40.800 0.013 0.000 0.915 271 D HN -0.062 nan 8.370 nan 0.000 0.516 272 V N -3.301 116.620 119.914 0.012 0.000 3.510 272 V HA -0.025 4.096 4.120 0.002 0.000 0.270 272 V C 1.996 178.099 176.094 0.015 0.000 1.201 272 V CA 0.632 62.939 62.300 0.012 0.000 1.166 272 V CB -0.475 31.352 31.823 0.007 0.000 0.825 272 V HN 0.038 nan 8.190 nan 0.000 0.484 273 S N 1.584 117.295 115.700 0.018 0.000 2.462 273 S HA -0.208 4.263 4.470 0.002 0.000 0.243 273 S C 1.965 176.583 174.600 0.030 0.000 1.003 273 S CA 2.336 60.550 58.200 0.024 0.000 0.970 273 S CB -0.287 62.929 63.200 0.026 0.000 0.762 273 S HN 0.956 nan 8.310 nan 0.000 0.510 274 R N 0.669 121.184 120.500 0.026 0.000 2.167 274 R HA 0.335 4.676 4.340 0.002 0.000 0.195 274 R C 1.961 178.276 176.300 0.024 0.000 1.027 274 R CA 0.438 56.556 56.100 0.029 0.000 1.114 274 R CB -0.590 29.725 30.300 0.025 0.000 1.075 274 R HN 0.249 nan 8.270 nan 0.000 0.538 275 E N 1.268 121.479 120.200 0.019 0.000 2.130 275 E HA -0.147 4.204 4.350 0.002 0.000 0.196 275 E C 1.840 178.445 176.600 0.007 0.000 0.998 275 E CA 1.800 58.208 56.400 0.014 0.000 0.806 275 E CB -0.369 29.337 29.700 0.011 0.000 0.738 275 E HN 0.559 nan 8.360 nan 0.000 0.459 276 G N -0.336 108.469 108.800 0.008 0.000 2.509 276 G HA2 -0.177 3.784 3.960 0.002 0.000 0.218 276 G HA3 -0.177 3.784 3.960 0.002 0.000 0.218 276 G C 1.485 176.385 174.900 0.000 0.000 1.124 276 G CA 0.775 45.876 45.100 0.002 0.000 0.776 276 G HN 0.234 nan 8.290 nan 0.000 0.547 277 V N -0.015 119.907 119.914 0.013 0.000 2.719 277 V HA -0.144 3.977 4.120 0.002 0.000 0.252 277 V C 2.688 178.773 176.094 -0.015 0.000 1.065 277 V CA 1.544 63.853 62.300 0.015 0.000 1.086 277 V CB -0.323 31.536 31.823 0.060 0.000 0.700 277 V HN 0.400 nan 8.190 nan 0.000 0.467 278 Q N 0.179 119.973 119.800 -0.009 0.000 2.049 278 Q HA -0.078 4.263 4.340 0.002 0.000 0.198 278 Q C 2.343 178.319 176.000 -0.041 0.000 0.971 278 Q CA 1.074 56.864 55.803 -0.021 0.000 0.833 278 Q CB -0.182 28.552 28.738 -0.006 0.000 0.896 278 Q HN 0.529 nan 8.270 nan 0.000 0.434 279 R N 0.758 121.239 120.500 -0.032 0.000 2.397 279 R HA -0.121 4.220 4.340 0.002 0.000 0.213 279 R C 0.424 176.694 176.300 -0.051 0.000 1.102 279 R CA 0.771 56.848 56.100 -0.038 0.000 1.040 279 R CB 0.082 30.367 30.300 -0.026 0.000 0.844 279 R HN 0.241 nan 8.270 nan 0.000 0.478 280 D N -0.830 119.532 120.400 -0.063 0.000 2.417 280 D HA 0.077 4.718 4.640 0.002 0.000 0.207 280 D C 1.390 177.619 176.300 -0.119 0.000 1.075 280 D CA 0.343 54.291 54.000 -0.086 0.000 0.851 280 D CB 0.490 41.236 40.800 -0.090 0.000 0.976 280 D HN 0.148 nan 8.370 nan 0.000 0.505 281 L N -0.265 120.888 121.223 -0.116 0.000 2.357 281 L HA 0.042 4.384 4.340 0.002 0.000 0.211 281 L C 1.661 178.439 176.870 -0.152 0.000 1.075 281 L CA 0.046 54.806 54.840 -0.133 0.000 0.830 281 L CB 0.002 41.992 42.059 -0.116 0.000 0.996 281 L HN -0.033 nan 8.230 nan 0.000 0.467 282 L N 0.676 121.819 121.223 -0.134 0.000 1.991 282 L HA -0.208 4.133 4.340 0.002 0.000 0.221 282 L C -0.222 176.560 176.870 -0.147 0.000 1.079 282 L CA 2.549 57.303 54.840 -0.144 0.000 0.778 282 L CB -2.311 39.688 42.059 -0.099 0.000 0.893 282 L HN 0.111 nan 8.230 nan 0.000 0.437 283 P HA -0.236 nan 4.420 nan 0.000 0.219 283 P C 2.199 179.445 177.300 -0.089 0.000 1.161 283 P CA 1.566 64.615 63.100 -0.085 0.000 0.909 283 P CB -0.042 31.618 31.700 -0.067 0.000 0.793 284 L N -1.408 119.761 121.223 -0.090 0.000 2.017 284 L HA -0.152 4.189 4.340 0.002 0.000 0.208 284 L C 2.381 179.112 176.870 -0.233 0.000 1.073 284 L CA 1.583 56.407 54.840 -0.026 0.000 0.745 284 L CB -1.119 40.991 42.059 0.086 0.000 0.894 284 L HN -0.098 nan 8.230 nan 0.000 0.432 285 V N 0.422 120.021 119.914 -0.525 0.000 2.358 285 V HA -0.224 3.897 4.120 0.002 0.000 0.246 285 V C 1.690 177.545 176.094 -0.398 0.000 1.047 285 V CA 1.883 63.698 62.300 -0.808 0.000 1.035 285 V CB -0.686 30.766 31.823 -0.618 0.000 0.658 285 V HN 0.626 nan 8.190 nan 0.000 0.452 286 E N 0.941 121.002 120.200 -0.232 0.000 2.405 286 E HA 0.438 4.789 4.350 0.002 0.000 0.214 286 E C 0.680 177.223 176.600 -0.096 0.000 1.101 286 E CA 0.147 56.465 56.400 -0.137 0.000 1.254 286 E CB 0.011 29.647 29.700 -0.107 0.000 1.240 286 E HN 0.412 nan 8.360 nan 0.000 0.439 287 G N 0.891 109.636 108.800 -0.091 0.000 3.320 287 G HA2 -0.262 3.699 3.960 0.002 0.000 0.430 287 G HA3 -0.262 3.699 3.960 0.002 0.000 0.430 287 G C 0.058 174.922 174.900 -0.060 0.000 0.806 287 G CA -0.151 44.908 45.100 -0.068 0.000 0.746 287 G HN 0.777 nan 8.290 nan 0.000 0.414 288 C N 0.783 120.055 119.300 -0.048 0.000 3.276 288 C HA 1.013 5.474 4.460 0.002 0.000 0.361 288 C C 0.864 175.833 174.990 -0.035 0.000 3.667 288 C CA 0.636 59.630 59.018 -0.040 0.000 1.341 288 C CB 1.437 29.154 27.740 -0.037 0.000 4.126 288 C HN 1.394 nan 8.230 nan 0.000 0.474 289 T N -0.725 113.814 114.554 -0.025 0.000 2.565 289 T HA 0.827 5.178 4.350 0.002 0.000 0.266 289 T C -0.955 173.739 174.700 -0.010 0.000 0.905 289 T CA -0.077 62.011 62.100 -0.019 0.000 1.122 289 T CB 0.998 69.855 68.868 -0.019 0.000 1.437 289 T HN 2.159 nan 8.240 nan 0.000 0.506 290 V N 0.614 120.525 119.914 -0.004 0.000 2.644 290 V HA 0.388 4.509 4.120 0.002 0.000 0.244 290 V C -1.181 174.919 176.094 0.010 0.000 1.847 290 V CA -0.727 61.574 62.300 0.002 0.000 0.791 290 V CB 1.347 33.173 31.823 0.005 0.000 1.323 290 V HN 1.022 nan 8.190 nan 0.000 0.499 291 S N 4.154 119.861 115.700 0.011 0.000 2.562 291 S HA 0.913 5.384 4.470 0.002 0.000 0.275 291 S C -0.012 174.605 174.600 0.028 0.000 1.281 291 S CA 0.507 58.718 58.200 0.017 0.000 1.045 291 S CB 1.149 64.356 63.200 0.011 0.000 0.962 291 S HN 1.760 nan 8.310 nan 0.000 0.503 292 T N 0.438 115.017 114.554 0.042 0.000 2.883 292 T HA 0.460 4.811 4.350 0.002 0.000 0.296 292 T C -0.117 174.607 174.700 0.040 0.000 1.117 292 T CA -1.068 61.069 62.100 0.062 0.000 1.006 292 T CB 1.146 70.084 68.868 0.116 0.000 1.191 292 T HN 0.634 nan 8.240 nan 0.000 0.508 293 K N 0.496 120.894 120.400 -0.003 0.000 3.077 293 K HA 0.104 4.425 4.320 0.002 0.000 0.269 293 K C 0.001 176.406 176.600 -0.325 0.000 0.973 293 K CA 0.086 56.291 56.287 -0.136 0.000 1.162 293 K CB -0.524 31.869 32.500 -0.178 0.000 1.079 293 K HN 0.681 nan 8.250 nan 0.000 0.456 294 H N -0.746 118.329 119.070 0.008 0.000 3.726 294 H HA 0.160 4.717 4.556 0.002 0.000 0.262 294 H C 0.658 175.991 175.328 0.008 0.000 1.181 294 H CA 0.343 56.397 56.048 0.009 0.000 1.143 294 H CB 1.530 31.299 29.762 0.011 0.000 1.627 294 H HN 0.556 nan 8.280 nan 0.000 0.750 295 G N 1.168 110.024 108.800 0.093 0.000 2.342 295 G HA2 -0.135 3.826 3.960 0.002 0.000 0.220 295 G HA3 -0.135 3.826 3.960 0.002 0.000 0.220 295 G C -0.831 174.098 174.900 0.048 0.000 1.243 295 G CA -0.628 44.507 45.100 0.058 0.000 1.083 295 G HN -0.017 nan 8.290 nan 0.000 0.500 296 M N 0.550 120.170 119.600 0.033 0.000 2.363 296 M HA 0.606 5.087 4.480 0.002 0.000 0.343 296 M C -0.167 176.143 176.300 0.017 0.000 1.165 296 M CA -0.637 54.675 55.300 0.020 0.000 1.046 296 M CB 1.383 33.989 32.600 0.009 0.000 1.648 296 M HN 0.511 nan 8.290 nan 0.000 0.452 297 V N 3.310 123.230 119.914 0.010 0.000 2.540 297 V HA 0.336 4.457 4.120 0.002 0.000 0.302 297 V C 0.781 176.865 176.094 -0.016 0.000 1.035 297 V CA -0.797 61.503 62.300 0.001 0.000 0.873 297 V CB 1.926 33.754 31.823 0.008 0.000 0.992 297 V HN 0.823 nan 8.190 nan 0.000 0.428 298 K N 1.279 121.656 120.400 -0.038 0.000 1.967 298 K HA 0.003 4.324 4.320 0.002 0.000 0.212 298 K C 1.108 177.672 176.600 -0.061 0.000 1.044 298 K CA 1.637 57.882 56.287 -0.071 0.000 0.942 298 K CB -0.161 32.257 32.500 -0.137 0.000 0.726 298 K HN 0.865 nan 8.250 nan 0.000 0.440 299 T N -0.245 114.275 114.554 -0.057 0.000 5.983 299 T HA -0.162 4.189 4.350 0.002 0.000 0.274 299 T C 0.613 175.308 174.700 -0.008 0.000 2.195 299 T CA 1.137 63.247 62.100 0.017 0.000 3.709 299 T CB -1.318 67.587 68.868 0.063 0.000 0.873 299 T HN 0.342 nan 8.240 nan 0.000 1.045 300 D N 1.136 121.441 120.400 -0.159 0.000 2.172 300 D HA -0.128 4.513 4.640 0.002 0.000 0.196 300 D C 0.747 176.966 176.300 -0.135 0.000 0.999 300 D CA 2.023 55.897 54.000 -0.210 0.000 0.856 300 D CB -0.031 40.557 40.800 -0.353 0.000 0.934 300 D HN 0.887 nan 8.370 nan 0.000 0.453 301 H N -1.583 117.505 119.070 0.031 0.000 2.651 301 H HA 0.511 5.068 4.556 0.002 0.000 0.252 301 H C -0.614 174.755 175.328 0.069 0.000 1.365 301 H CA -0.634 55.442 56.048 0.048 0.000 1.539 301 H CB -0.762 28.997 29.762 -0.004 0.000 1.621 301 H HN -0.131 nan 8.280 nan 0.000 0.526 302 I N 2.100 122.849 120.570 0.298 0.000 2.562 302 I HA 0.203 4.374 4.170 0.002 0.000 0.301 302 I C -0.530 175.730 176.117 0.239 0.000 1.003 302 I CA -1.472 59.940 61.300 0.188 0.000 1.127 302 I CB 2.325 40.355 38.000 0.050 0.000 1.304 302 I HN 0.316 nan 8.210 nan 0.000 0.446 303 L N 6.380 127.665 121.223 0.104 0.000 2.325 303 L HA 0.382 4.723 4.340 0.002 0.000 0.284 303 L C -1.124 175.788 176.870 0.071 0.000 1.089 303 L CA 0.440 55.375 54.840 0.158 0.000 0.836 303 L CB -0.324 41.815 42.059 0.133 0.000 1.184 303 L HN 0.184 nan 8.230 nan 0.000 0.444 304 F N 6.026 126.016 119.950 0.066 0.000 2.420 304 F HA 0.521 5.049 4.527 0.002 0.000 0.342 304 F C -0.044 175.782 175.800 0.043 0.000 1.113 304 F CA -0.497 57.529 58.000 0.043 0.000 1.059 304 F CB 1.196 40.200 39.000 0.006 0.000 1.128 304 F HN 0.210 nan 8.300 nan 0.000 0.475 305 I N 3.323 123.989 120.570 0.160 0.000 2.495 305 I HA 0.473 4.644 4.170 0.002 0.000 0.277 305 I C -0.022 175.978 176.117 -0.195 0.000 1.045 305 I CA -0.463 60.885 61.300 0.081 0.000 1.135 305 I CB 1.028 39.160 38.000 0.220 0.000 1.241 305 I HN 0.631 nan 8.210 nan 0.000 0.469 306 A N 4.236 126.982 122.820 -0.124 0.000 2.279 306 A HA 0.936 5.257 4.320 0.002 0.000 0.303 306 A C 0.124 177.583 177.584 -0.208 0.000 1.108 306 A CA -0.176 51.731 52.037 -0.216 0.000 0.830 306 A CB 0.948 19.929 19.000 -0.031 0.000 1.106 306 A HN 0.713 nan 8.150 nan 0.000 0.493 307 S N -0.442 115.130 115.700 -0.214 0.000 2.550 307 S HA 0.848 5.319 4.470 0.002 0.000 0.270 307 S C -0.473 174.122 174.600 -0.008 0.000 1.145 307 S CA 0.061 58.249 58.200 -0.020 0.000 0.852 307 S CB 1.352 64.578 63.200 0.043 0.000 1.119 307 S HN 2.304 nan 8.310 nan 0.000 0.465 308 G N -0.283 108.547 108.800 0.050 0.000 2.608 308 G HA2 0.725 4.686 3.960 0.002 0.000 0.291 308 G HA3 0.725 4.686 3.960 0.002 0.000 0.291 308 G C 0.192 175.068 174.900 -0.040 0.000 1.425 308 G CA -0.160 44.796 45.100 -0.239 0.000 0.787 308 G HN 1.381 nan 8.290 nan 0.000 0.484 309 A N -1.004 121.739 122.820 -0.129 0.000 1.997 309 A HA 0.540 4.861 4.320 0.002 0.000 0.212 309 A C 0.968 178.641 177.584 0.148 0.000 1.178 309 A CA 0.727 52.787 52.037 0.037 0.000 0.698 309 A CB -0.500 18.500 19.000 0.001 0.000 0.842 309 A HN 1.384 nan 8.150 nan 0.000 0.458 310 F N -0.656 119.306 119.950 0.020 0.000 3.067 310 F HA -0.247 4.281 4.527 0.002 0.000 0.279 310 F C 1.146 176.954 175.800 0.013 0.000 0.945 310 F CA 1.174 59.183 58.000 0.015 0.000 0.948 310 F CB -2.004 37.004 39.000 0.014 0.000 0.898 310 F HN 0.483 nan 8.300 nan 0.000 0.746 311 Q N -0.123 119.741 119.800 0.107 0.000 2.360 311 Q HA 0.133 4.474 4.340 0.002 0.000 0.202 311 Q C 1.839 177.876 176.000 0.062 0.000 0.915 311 Q CA 0.934 56.785 55.803 0.079 0.000 0.943 311 Q CB 0.361 29.125 28.738 0.043 0.000 1.064 311 Q HN 0.826 nan 8.270 nan 0.000 0.511 312 I N -4.125 116.484 120.570 0.066 0.000 3.632 312 I HA 0.480 4.651 4.170 0.002 0.000 0.246 312 I C 0.706 176.874 176.117 0.085 0.000 1.125 312 I CA -0.431 60.900 61.300 0.052 0.000 1.519 312 I CB -0.213 37.801 38.000 0.023 0.000 1.555 312 I HN -0.119 nan 8.210 nan 0.000 0.452 313 A N 1.624 124.518 122.820 0.122 0.000 2.279 313 A HA 0.649 4.970 4.320 0.002 0.000 0.303 313 A C -0.510 177.276 177.584 0.338 0.000 1.108 313 A CA -0.473 51.673 52.037 0.183 0.000 0.830 313 A CB 0.593 19.697 19.000 0.173 0.000 1.106 313 A HN 0.365 nan 8.150 nan 0.000 0.493 314 K N 1.231 121.756 120.400 0.208 0.000 2.203 314 K HA 0.389 4.710 4.320 0.002 0.000 0.251 314 K C -2.239 174.285 176.600 -0.127 0.000 0.944 314 K CA -1.822 54.490 56.287 0.043 0.000 0.829 314 K CB 1.673 34.164 32.500 -0.015 0.000 1.125 314 K HN 0.234 nan 8.250 nan 0.000 0.430 315 P HA -0.293 nan 4.420 nan 0.000 0.218 315 P C 0.955 178.142 177.300 -0.188 0.000 1.147 315 P CA 1.510 64.267 63.100 -0.571 0.000 0.827 315 P CB 0.114 31.435 31.700 -0.632 0.000 0.778 316 S N -1.913 113.708 115.700 -0.132 0.000 2.474 316 S HA -0.131 4.341 4.470 0.002 0.000 0.235 316 S C 1.387 175.976 174.600 -0.019 0.000 0.997 316 S CA 1.139 59.302 58.200 -0.063 0.000 0.949 316 S CB -0.834 62.336 63.200 -0.049 0.000 0.766 316 S HN 0.133 nan 8.310 nan 0.000 0.517 317 D N 1.073 121.480 120.400 0.012 0.000 2.340 317 D HA 0.271 4.912 4.640 0.002 0.000 0.220 317 D C 0.350 176.681 176.300 0.051 0.000 1.039 317 D CA 0.034 54.059 54.000 0.042 0.000 0.866 317 D CB -0.081 40.764 40.800 0.074 0.000 0.913 317 D HN 0.418 nan 8.370 nan 0.000 0.523 318 L N 1.586 122.838 121.223 0.048 0.000 2.439 318 L HA 0.182 4.523 4.340 0.002 0.000 0.269 318 L C 1.014 177.893 176.870 0.015 0.000 1.179 318 L CA -0.649 54.219 54.840 0.048 0.000 0.828 318 L CB 0.694 42.779 42.059 0.045 0.000 1.106 318 L HN -0.016 nan 8.230 nan 0.000 0.467 319 I N 0.000 120.576 120.570 0.009 0.000 2.752 319 I HA 0.065 4.236 4.170 0.002 0.000 0.287 319 I C -1.715 174.394 176.117 -0.015 0.000 1.188 319 I CA -1.403 59.895 61.300 -0.004 0.000 1.427 319 I CB -0.035 37.959 38.000 -0.010 0.000 1.365 319 I HN 0.448 nan 8.210 nan 0.000 0.585 320 P HA -0.225 nan 4.420 nan 0.000 0.218 320 P C 1.152 178.434 177.300 -0.030 0.000 1.154 320 P CA 1.734 64.820 63.100 -0.022 0.000 0.872 320 P CB 0.151 31.840 31.700 -0.019 0.000 0.790 321 E N -1.164 119.016 120.200 -0.033 0.000 2.058 321 E HA -0.175 4.176 4.350 0.002 0.000 0.194 321 E C 1.875 178.442 176.600 -0.055 0.000 0.997 321 E CA 1.039 57.412 56.400 -0.045 0.000 0.801 321 E CB -1.119 28.551 29.700 -0.051 0.000 0.746 321 E HN 0.084 nan 8.360 nan 0.000 0.450 322 L N 0.950 122.142 121.223 -0.052 0.000 2.046 322 L HA -0.192 4.149 4.340 0.002 0.000 0.208 322 L C 2.169 179.012 176.870 -0.046 0.000 1.077 322 L CA 1.725 56.532 54.840 -0.056 0.000 0.747 322 L CB -0.839 41.199 42.059 -0.035 0.000 0.896 322 L HN 0.196 nan 8.230 nan 0.000 0.432 323 Q N -1.084 118.695 119.800 -0.036 0.000 2.061 323 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 323 Q C 2.153 178.130 176.000 -0.038 0.000 0.984 323 Q CA 1.596 57.376 55.803 -0.038 0.000 0.846 323 Q CB -0.614 28.102 28.738 -0.036 0.000 0.902 323 Q HN 0.636 nan 8.270 nan 0.000 0.421 324 G N 1.136 109.913 108.800 -0.037 0.000 2.491 324 G HA2 -0.268 3.693 3.960 0.002 0.000 0.218 324 G HA3 -0.268 3.693 3.960 0.002 0.000 0.218 324 G C 1.373 176.249 174.900 -0.038 0.000 1.180 324 G CA 0.507 45.586 45.100 -0.035 0.000 0.774 324 G HN 0.150 nan 8.290 nan 0.000 0.562 325 R N -0.618 119.849 120.500 -0.055 0.000 2.323 325 R HA 0.140 4.481 4.340 0.002 0.000 0.198 325 R C -0.146 176.122 176.300 -0.054 0.000 0.988 325 R CA 0.084 56.143 56.100 -0.069 0.000 1.041 325 R CB -0.133 30.094 30.300 -0.121 0.000 0.926 325 R HN 0.244 nan 8.270 nan 0.000 0.476 326 L N 2.169 123.370 121.223 -0.036 0.000 2.581 326 L HA 0.263 4.604 4.340 0.002 0.000 0.241 326 L C -1.489 175.375 176.870 -0.010 0.000 1.265 326 L CA -1.936 52.895 54.840 -0.014 0.000 0.954 326 L CB 1.590 43.640 42.059 -0.014 0.000 1.269 326 L HN -0.137 nan 8.230 nan 0.000 0.475 327 P HA -0.097 nan 4.420 nan 0.000 0.217 327 P C 0.652 177.955 177.300 0.005 0.000 1.151 327 P CA 0.995 64.095 63.100 0.000 0.000 0.828 327 P CB 0.789 32.493 31.700 0.007 0.000 0.788 328 I N 1.558 122.139 120.570 0.019 0.000 2.322 328 I HA 0.138 4.309 4.170 0.002 0.000 0.292 328 I C 0.542 176.670 176.117 0.019 0.000 1.060 328 I CA -0.453 60.862 61.300 0.024 0.000 1.309 328 I CB 0.380 38.405 38.000 0.041 0.000 1.415 328 I HN -0.216 nan 8.210 nan 0.000 0.492 329 R N 5.928 126.431 120.500 0.006 0.000 2.338 329 R HA 0.642 4.983 4.340 0.002 0.000 0.317 329 R C -0.933 175.373 176.300 0.011 0.000 0.968 329 R CA -0.849 55.248 56.100 -0.004 0.000 0.849 329 R CB 1.966 32.246 30.300 -0.033 0.000 1.128 329 R HN 0.377 nan 8.270 nan 0.000 0.448 330 V N 2.132 122.062 119.914 0.027 0.000 2.760 330 V HA 0.379 4.500 4.120 0.002 0.000 0.309 330 V C -0.826 175.297 176.094 0.049 0.000 1.077 330 V CA -0.669 61.654 62.300 0.038 0.000 0.910 330 V CB 2.369 34.223 31.823 0.053 0.000 1.008 330 V HN 0.737 nan 8.190 nan 0.000 0.424 331 E N 4.880 125.105 120.200 0.043 0.000 2.166 331 E HA 0.533 4.884 4.350 0.002 0.000 0.275 331 E C -1.401 175.233 176.600 0.056 0.000 0.941 331 E CA -0.640 55.791 56.400 0.053 0.000 0.784 331 E CB 1.979 31.702 29.700 0.038 0.000 1.115 331 E HN 0.517 nan 8.360 nan 0.000 0.399 332 L N 2.668 123.933 121.223 0.070 0.000 2.343 332 L HA 0.230 4.571 4.340 0.002 0.000 0.275 332 L C 0.333 177.235 176.870 0.052 0.000 1.056 332 L CA -0.442 54.435 54.840 0.062 0.000 0.804 332 L CB 0.934 43.038 42.059 0.075 0.000 1.203 332 L HN 0.370 nan 8.230 nan 0.000 0.440 333 Q N 1.134 120.957 119.800 0.039 0.000 2.227 333 Q HA 0.588 4.929 4.340 0.002 0.000 0.245 333 Q C -0.524 175.493 176.000 0.029 0.000 0.926 333 Q CA -0.619 55.205 55.803 0.034 0.000 0.895 333 Q CB 1.889 30.642 28.738 0.026 0.000 1.230 333 Q HN 0.713 nan 8.270 nan 0.000 0.450 334 A N 3.088 125.929 122.820 0.035 0.000 2.409 334 A HA 0.285 4.606 4.320 0.002 0.000 0.262 334 A C 0.228 177.819 177.584 0.012 0.000 1.113 334 A CA -0.336 51.717 52.037 0.026 0.000 0.790 334 A CB -0.053 18.965 19.000 0.030 0.000 1.046 334 A HN 0.758 nan 8.150 nan 0.000 0.496 335 L N 1.746 122.933 121.223 -0.060 0.000 2.517 335 L HA 0.118 4.459 4.340 0.002 0.000 0.294 335 L C 1.223 177.997 176.870 -0.159 0.000 1.264 335 L CA 0.613 55.328 54.840 -0.208 0.000 0.839 335 L CB 0.160 41.953 42.059 -0.443 0.000 1.098 335 L HN 0.929 nan 8.230 nan 0.000 0.525 336 T N -3.952 110.438 114.554 -0.275 0.000 2.916 336 T HA 0.264 4.615 4.350 0.002 0.000 0.292 336 T C 0.992 175.535 174.700 -0.262 0.000 1.055 336 T CA -0.185 61.816 62.100 -0.166 0.000 1.009 336 T CB 1.598 70.371 68.868 -0.157 0.000 1.118 336 T HN 0.745 nan 8.240 nan 0.000 0.497 337 T N -0.043 114.445 114.554 -0.110 0.000 2.721 337 T HA -0.207 4.144 4.350 0.002 0.000 0.268 337 T C 1.997 176.734 174.700 0.061 0.000 1.038 337 T CA 1.909 64.073 62.100 0.106 0.000 1.145 337 T CB -1.173 67.686 68.868 -0.014 0.000 0.858 337 T HN 0.537 nan 8.240 nan 0.000 0.459 338 S N 1.763 117.437 115.700 -0.045 0.000 2.356 338 S HA -0.123 4.348 4.470 0.002 0.000 0.223 338 S C 1.883 176.479 174.600 -0.007 0.000 1.032 338 S CA 1.278 59.465 58.200 -0.022 0.000 1.005 338 S CB -0.603 62.567 63.200 -0.050 0.000 0.867 338 S HN 0.560 nan 8.310 nan 0.000 0.449 339 D N 1.100 121.456 120.400 -0.074 0.000 2.103 339 D HA -0.108 4.533 4.640 0.002 0.000 0.190 339 D C 1.688 178.012 176.300 0.039 0.000 0.997 339 D CA 1.088 55.042 54.000 -0.078 0.000 0.833 339 D CB -0.480 40.196 40.800 -0.208 0.000 0.961 339 D HN 0.266 nan 8.370 nan 0.000 0.447 340 F N 1.704 121.676 119.950 0.036 0.000 2.065 340 F HA -0.154 4.374 4.527 0.002 0.000 0.298 340 F C 2.454 178.253 175.800 -0.002 0.000 1.112 340 F CA 0.923 58.938 58.000 0.024 0.000 1.212 340 F CB -1.001 38.035 39.000 0.060 0.000 0.975 340 F HN 0.077 nan 8.300 nan 0.000 0.476 341 E N -0.230 120.093 120.200 0.204 0.000 2.085 341 E HA -0.227 4.124 4.350 0.002 0.000 0.194 341 E C 2.296 178.931 176.600 0.059 0.000 0.994 341 E CA 1.370 57.829 56.400 0.098 0.000 0.801 341 E CB -0.315 29.425 29.700 0.067 0.000 0.743 341 E HN 0.446 nan 8.360 nan 0.000 0.453 342 R N 0.361 120.893 120.500 0.053 0.000 2.115 342 R HA 0.006 4.347 4.340 0.002 0.000 0.226 342 R C 2.372 178.692 176.300 0.033 0.000 1.100 342 R CA 0.754 56.871 56.100 0.029 0.000 0.980 342 R CB -0.134 30.175 30.300 0.014 0.000 0.875 342 R HN 0.205 nan 8.270 nan 0.000 0.445 343 I N 0.442 121.049 120.570 0.062 0.000 2.546 343 I HA -0.200 3.971 4.170 0.002 0.000 0.255 343 I C 1.553 177.679 176.117 0.015 0.000 1.163 343 I CA 0.590 61.924 61.300 0.056 0.000 1.457 343 I CB -0.061 38.007 38.000 0.112 0.000 1.092 343 I HN 0.105 nan 8.210 nan 0.000 0.434 344 L N 0.432 121.656 121.223 0.002 0.000 2.179 344 L HA -0.077 4.264 4.340 0.002 0.000 0.208 344 L C 2.562 179.389 176.870 -0.072 0.000 1.096 344 L CA 2.041 56.842 54.840 -0.065 0.000 0.779 344 L CB -1.299 40.712 42.059 -0.081 0.000 0.922 344 L HN 0.417 nan 8.230 nan 0.000 0.443 345 T N -4.843 109.693 114.554 -0.031 0.000 3.252 345 T HA 0.021 4.372 4.350 0.002 0.000 0.233 345 T C 1.605 176.300 174.700 -0.009 0.000 0.975 345 T CA 0.196 62.283 62.100 -0.022 0.000 1.318 345 T CB -0.389 68.477 68.868 -0.003 0.000 1.014 345 T HN 0.090 nan 8.240 nan 0.000 0.418 346 E N 2.181 122.380 120.200 -0.002 0.000 2.170 346 E HA -0.136 4.215 4.350 0.002 0.000 0.229 346 E C -1.509 175.093 176.600 0.003 0.000 1.074 346 E CA 1.432 57.831 56.400 -0.002 0.000 0.930 346 E CB -1.867 27.830 29.700 -0.005 0.000 0.806 346 E HN 0.432 nan 8.360 nan 0.000 0.478 347 P HA -0.134 nan 4.420 nan 0.000 0.259 347 P C -0.137 177.181 177.300 0.030 0.000 1.155 347 P CA 0.833 63.953 63.100 0.034 0.000 0.759 347 P CB 0.230 31.951 31.700 0.034 0.000 0.753 348 N N 3.211 121.938 118.700 0.044 0.000 2.258 348 N HA -0.170 4.571 4.740 0.002 0.000 0.187 348 N C 0.584 176.112 175.510 0.029 0.000 1.012 348 N CA 1.515 54.586 53.050 0.035 0.000 0.870 348 N CB -0.271 38.245 38.487 0.048 0.000 0.977 348 N HN 0.338 nan 8.380 nan 0.000 0.434 349 A N 0.091 122.930 122.820 0.031 0.000 3.129 349 A HA 0.441 4.762 4.320 0.002 0.000 0.282 349 A C 0.131 177.728 177.584 0.023 0.000 0.948 349 A CA -0.630 51.422 52.037 0.025 0.000 1.027 349 A CB -0.336 18.679 19.000 0.025 0.000 1.123 349 A HN 0.363 nan 8.150 nan 0.000 0.485 350 S N 0.178 115.883 115.700 0.009 0.000 2.579 350 S HA 0.286 4.757 4.470 0.002 0.000 0.275 350 S C 1.436 176.025 174.600 -0.019 0.000 1.345 350 S CA 0.011 58.204 58.200 -0.011 0.000 1.031 350 S CB 0.138 63.316 63.200 -0.038 0.000 0.892 350 S HN 0.920 nan 8.310 nan 0.000 0.529 351 I N -1.204 119.349 120.570 -0.029 0.000 2.399 351 I HA -0.159 4.012 4.170 0.002 0.000 0.254 351 I C 2.004 178.084 176.117 -0.061 0.000 1.146 351 I CA 1.608 62.903 61.300 -0.008 0.000 1.412 351 I CB -1.481 36.503 38.000 -0.026 0.000 1.076 351 I HN 0.614 nan 8.210 nan 0.000 0.432 352 T N 1.709 116.146 114.554 -0.195 0.000 2.668 352 T HA -0.084 4.267 4.350 0.002 0.000 0.262 352 T C 2.089 176.724 174.700 -0.107 0.000 1.045 352 T CA 2.049 63.908 62.100 -0.401 0.000 1.152 352 T CB -0.273 68.300 68.868 -0.492 0.000 0.864 352 T HN 0.248 nan 8.240 nan 0.000 0.419 353 V N 1.871 121.763 119.914 -0.037 0.000 2.332 353 V HA -0.247 3.874 4.120 0.002 0.000 0.248 353 V C 2.636 178.767 176.094 0.061 0.000 1.055 353 V CA 1.741 64.062 62.300 0.036 0.000 1.038 353 V CB -0.798 31.039 31.823 0.023 0.000 0.651 353 V HN 0.540 nan 8.190 nan 0.000 0.450 354 Q N -1.153 118.677 119.800 0.050 0.000 2.030 354 Q HA -0.268 4.073 4.340 0.002 0.000 0.204 354 Q C 2.228 178.272 176.000 0.073 0.000 0.986 354 Q CA 2.435 58.270 55.803 0.055 0.000 0.843 354 Q CB -0.417 28.357 28.738 0.060 0.000 0.904 354 Q HN 0.742 nan 8.270 nan 0.000 0.420 355 Y N 1.656 121.976 120.300 0.033 0.000 2.070 355 Y HA -0.311 4.241 4.550 0.002 0.000 0.280 355 Y C 2.582 178.553 175.900 0.119 0.000 1.148 355 Y CA 2.072 60.222 58.100 0.084 0.000 1.125 355 Y CB -0.090 38.444 38.460 0.123 0.000 0.975 355 Y HN -0.036 nan 8.280 nan 0.000 0.492 356 K N -0.010 120.585 120.400 0.325 0.000 2.077 356 K HA -0.322 4.000 4.320 0.002 0.000 0.213 356 K C 2.193 178.820 176.600 0.046 0.000 1.051 356 K CA 1.662 58.081 56.287 0.221 0.000 0.929 356 K CB -0.547 32.100 32.500 0.244 0.000 0.715 356 K HN 0.428 nan 8.250 nan 0.000 0.451 357 A N 1.273 124.110 122.820 0.028 0.000 1.859 357 A HA -0.210 4.111 4.320 0.002 0.000 0.217 357 A C 2.197 179.741 177.584 -0.068 0.000 1.198 357 A CA 1.779 53.808 52.037 -0.013 0.000 0.629 357 A CB -0.890 18.107 19.000 -0.005 0.000 0.830 357 A HN 0.397 nan 8.150 nan 0.000 0.446 358 L N -1.033 120.112 121.223 -0.130 0.000 2.043 358 L HA -0.246 4.096 4.340 0.002 0.000 0.212 358 L C 2.654 179.398 176.870 -0.211 0.000 1.075 358 L CA 1.515 56.241 54.840 -0.191 0.000 0.752 358 L CB -0.333 41.549 42.059 -0.295 0.000 0.891 358 L HN 0.413 nan 8.230 nan 0.000 0.432 359 M N -1.421 118.019 119.600 -0.267 0.000 2.419 359 M HA -0.028 4.453 4.480 0.002 0.000 0.264 359 M C 2.355 178.603 176.300 -0.087 0.000 1.082 359 M CA 1.214 56.406 55.300 -0.181 0.000 1.119 359 M CB -1.307 31.199 32.600 -0.157 0.000 1.398 359 M HN 0.225 nan 8.290 nan 0.000 0.453 360 A N -0.325 122.455 122.820 -0.066 0.000 2.067 360 A HA -0.096 4.225 4.320 0.002 0.000 0.219 360 A C 2.330 179.889 177.584 -0.041 0.000 1.158 360 A CA 1.774 53.789 52.037 -0.038 0.000 0.661 360 A CB -0.977 18.009 19.000 -0.022 0.000 0.801 360 A HN 0.425 nan 8.150 nan 0.000 0.452 361 T N -0.434 114.087 114.554 -0.056 0.000 2.962 361 T HA -0.067 4.284 4.350 0.002 0.000 0.270 361 T C 1.298 175.970 174.700 -0.047 0.000 1.088 361 T CA 1.455 63.525 62.100 -0.050 0.000 1.127 361 T CB -0.203 68.628 68.868 -0.061 0.000 0.883 361 T HN 0.546 nan 8.240 nan 0.000 0.493 362 E N -0.568 119.601 120.200 -0.051 0.000 2.498 362 E HA 0.263 4.614 4.350 0.002 0.000 0.203 362 E C 1.355 177.935 176.600 -0.033 0.000 1.013 362 E CA 0.421 56.795 56.400 -0.043 0.000 0.927 362 E CB 0.763 30.434 29.700 -0.049 0.000 1.012 362 E HN 0.500 nan 8.360 nan 0.000 0.482 363 G N 1.264 110.046 108.800 -0.030 0.000 2.175 363 G HA2 -0.264 3.697 3.960 0.002 0.000 0.244 363 G HA3 -0.264 3.697 3.960 0.002 0.000 0.244 363 G C 0.415 175.303 174.900 -0.021 0.000 0.982 363 G CA 0.309 45.396 45.100 -0.023 0.000 0.641 363 G HN 0.154 nan 8.290 nan 0.000 0.527 364 V N 0.562 120.461 119.914 -0.024 0.000 2.567 364 V HA 0.585 4.706 4.120 0.002 0.000 0.289 364 V C 0.371 176.452 176.094 -0.022 0.000 1.049 364 V CA -0.455 61.832 62.300 -0.022 0.000 0.969 364 V CB 1.771 33.584 31.823 -0.017 0.000 0.995 364 V HN 0.365 nan 8.190 nan 0.000 0.471 365 N N 3.839 122.523 118.700 -0.027 0.000 2.558 365 N HA 0.431 5.172 4.740 0.002 0.000 0.242 365 N C -0.781 174.699 175.510 -0.050 0.000 0.979 365 N CA -0.283 52.751 53.050 -0.027 0.000 0.931 365 N CB 0.418 38.889 38.487 -0.025 0.000 1.122 365 N HN 0.612 nan 8.380 nan 0.000 0.508 366 I N 1.523 122.070 120.570 -0.038 0.000 2.577 366 I HA 0.336 4.507 4.170 0.002 0.000 0.300 366 I C 0.010 176.052 176.117 -0.125 0.000 0.990 366 I CA -0.460 60.772 61.300 -0.114 0.000 1.283 366 I CB 1.153 39.132 38.000 -0.034 0.000 1.411 366 I HN 0.332 nan 8.210 nan 0.000 0.515 367 E N 5.374 125.397 120.200 -0.295 0.000 2.317 367 E HA 0.295 4.646 4.350 0.002 0.000 0.270 367 E C -1.523 174.892 176.600 -0.309 0.000 0.899 367 E CA -0.453 55.844 56.400 -0.172 0.000 0.814 367 E CB 1.873 31.515 29.700 -0.097 0.000 1.296 367 E HN 0.242 nan 8.360 nan 0.000 0.404 368 F N 1.745 121.686 119.950 -0.016 0.000 2.420 368 F HA 0.211 4.739 4.527 0.002 0.000 0.352 368 F C 1.459 177.254 175.800 -0.009 0.000 1.108 368 F CA -0.413 57.576 58.000 -0.019 0.000 1.162 368 F CB 1.021 40.013 39.000 -0.012 0.000 1.118 368 F HN 0.107 nan 8.300 nan 0.000 0.510 369 T N -1.127 113.489 114.554 0.103 0.000 2.928 369 T HA 0.236 4.587 4.350 0.002 0.000 0.284 369 T C 0.801 175.554 174.700 0.089 0.000 1.008 369 T CA -0.852 61.291 62.100 0.071 0.000 1.057 369 T CB 1.333 70.218 68.868 0.028 0.000 1.018 369 T HN 0.451 nan 8.240 nan 0.000 0.493 370 D N 1.665 122.104 120.400 0.065 0.000 2.192 370 D HA -0.223 4.418 4.640 0.002 0.000 0.189 370 D C 2.376 178.711 176.300 0.058 0.000 1.007 370 D CA 2.382 56.415 54.000 0.056 0.000 0.859 370 D CB -0.738 40.085 40.800 0.037 0.000 0.936 370 D HN 0.769 nan 8.370 nan 0.000 0.447 371 S N -0.314 115.417 115.700 0.052 0.000 2.399 371 S HA -0.063 4.408 4.470 0.002 0.000 0.231 371 S C 2.219 176.862 174.600 0.072 0.000 1.022 371 S CA 1.273 59.504 58.200 0.053 0.000 0.983 371 S CB -0.901 62.325 63.200 0.045 0.000 0.803 371 S HN 0.332 nan 8.310 nan 0.000 0.480 372 G N 2.015 110.869 108.800 0.090 0.000 2.414 372 G HA2 -0.036 3.925 3.960 0.002 0.000 0.215 372 G HA3 -0.036 3.925 3.960 0.002 0.000 0.215 372 G C 1.410 176.393 174.900 0.138 0.000 1.188 372 G CA 0.903 46.078 45.100 0.124 0.000 0.783 372 G HN 0.538 nan 8.290 nan 0.000 0.537 373 I N 0.713 121.364 120.570 0.136 0.000 2.142 373 I HA -0.181 3.991 4.170 0.002 0.000 0.240 373 I C 2.702 178.861 176.117 0.070 0.000 1.078 373 I CA 1.654 63.010 61.300 0.094 0.000 1.343 373 I CB -0.196 37.848 38.000 0.073 0.000 1.046 373 I HN 0.163 nan 8.210 nan 0.000 0.405 374 K N 0.774 121.213 120.400 0.065 0.000 2.160 374 K HA -0.276 4.045 4.320 0.002 0.000 0.206 374 K C 2.302 178.939 176.600 0.062 0.000 1.047 374 K CA 1.560 57.881 56.287 0.057 0.000 0.930 374 K CB -0.011 32.514 32.500 0.041 0.000 0.720 374 K HN -0.002 nan 8.250 nan 0.000 0.450 375 R N 1.098 121.639 120.500 0.069 0.000 2.090 375 R HA 0.083 4.424 4.340 0.002 0.000 0.228 375 R C 1.958 178.298 176.300 0.066 0.000 1.110 375 R CA 1.221 57.363 56.100 0.070 0.000 0.973 375 R CB -0.311 30.037 30.300 0.080 0.000 0.869 375 R HN 0.319 nan 8.270 nan 0.000 0.440 376 I N -0.004 120.602 120.570 0.060 0.000 2.394 376 I HA -0.166 4.005 4.170 0.002 0.000 0.251 376 I C 2.177 178.291 176.117 -0.005 0.000 1.136 376 I CA 1.151 62.464 61.300 0.022 0.000 1.425 376 I CB -0.533 37.469 38.000 0.004 0.000 1.079 376 I HN 0.168 nan 8.210 nan 0.000 0.425 377 A N 1.166 124.008 122.820 0.036 0.000 1.877 377 A HA -0.204 4.117 4.320 0.002 0.000 0.216 377 A C 2.191 179.873 177.584 0.164 0.000 1.186 377 A CA 1.622 53.716 52.037 0.095 0.000 0.620 377 A CB -0.565 18.524 19.000 0.148 0.000 0.822 377 A HN 0.458 nan 8.150 nan 0.000 0.443 378 E N -0.208 120.073 120.200 0.135 0.000 2.274 378 E HA 0.020 4.371 4.350 0.002 0.000 0.194 378 E C 2.135 178.843 176.600 0.180 0.000 0.996 378 E CA 0.607 57.107 56.400 0.168 0.000 0.840 378 E CB -0.215 29.541 29.700 0.094 0.000 0.772 378 E HN 0.629 nan 8.360 nan 0.000 0.491 379 A N 1.655 124.533 122.820 0.097 0.000 1.872 379 A HA -0.009 4.312 4.320 0.002 0.000 0.214 379 A C 2.397 179.994 177.584 0.022 0.000 1.187 379 A CA 1.397 53.468 52.037 0.057 0.000 0.614 379 A CB -0.544 18.470 19.000 0.023 0.000 0.826 379 A HN 0.279 nan 8.150 nan 0.000 0.442 380 A N -0.824 121.959 122.820 -0.061 0.000 1.845 380 A HA -0.193 4.128 4.320 0.002 0.000 0.215 380 A C 2.120 179.672 177.584 -0.053 0.000 1.195 380 A CA 1.526 53.439 52.037 -0.206 0.000 0.616 380 A CB -1.142 17.484 19.000 -0.624 0.000 0.832 380 A HN 0.871 nan 8.150 nan 0.000 0.443 381 W N 0.657 121.960 121.300 0.005 0.000 2.304 381 W HA -0.250 4.410 4.660 0.001 0.000 0.315 381 W C 2.006 178.586 176.519 0.102 0.000 1.233 381 W CA 2.538 60.013 57.345 0.218 0.000 1.261 381 W CB -0.533 29.088 29.460 0.268 0.000 1.150 381 W HN 0.391 nan 8.180 nan 0.000 0.494 382 Q N 0.544 120.490 119.800 0.243 0.000 1.985 382 Q HA -0.195 4.146 4.340 0.002 0.000 0.207 382 Q C 2.364 178.348 176.000 -0.027 0.000 0.996 382 Q CA 2.552 58.436 55.803 0.135 0.000 0.851 382 Q CB -1.201 27.626 28.738 0.147 0.000 0.921 382 Q HN 0.268 nan 8.270 nan 0.000 0.418 383 V N 2.047 121.947 119.914 -0.024 0.000 2.324 383 V HA -0.294 3.827 4.120 0.002 0.000 0.250 383 V C 2.152 178.188 176.094 -0.096 0.000 1.060 383 V CA 1.975 64.245 62.300 -0.049 0.000 1.042 383 V CB -0.760 31.038 31.823 -0.042 0.000 0.650 383 V HN 0.347 nan 8.190 nan 0.000 0.450 384 N N 0.029 118.644 118.700 -0.141 0.000 2.043 384 N HA -0.210 4.532 4.740 0.002 0.000 0.193 384 N C 1.959 177.329 175.510 -0.234 0.000 1.037 384 N CA 1.877 54.824 53.050 -0.172 0.000 0.851 384 N CB -0.314 38.067 38.487 -0.176 0.000 1.027 384 N HN 0.618 nan 8.380 nan 0.000 0.422 385 E N 1.118 121.098 120.200 -0.367 0.000 2.023 385 E HA -0.077 4.274 4.350 0.002 0.000 0.196 385 E C 1.907 178.419 176.600 -0.147 0.000 1.003 385 E CA 1.506 57.708 56.400 -0.330 0.000 0.809 385 E CB -0.514 28.954 29.700 -0.387 0.000 0.755 385 E HN 0.122 nan 8.360 nan 0.000 0.449 386 S N -0.239 115.406 115.700 -0.093 0.000 2.414 386 S HA -0.199 4.272 4.470 0.002 0.000 0.225 386 S C 1.647 176.221 174.600 -0.043 0.000 1.041 386 S CA 2.245 60.421 58.200 -0.041 0.000 1.114 386 S CB -1.106 62.085 63.200 -0.016 0.000 1.064 386 S HN 0.725 nan 8.310 nan 0.000 0.420 387 T N 0.700 115.225 114.554 -0.048 0.000 5.323 387 T HA 0.252 4.603 4.350 0.002 0.000 0.341 387 T C 0.343 175.008 174.700 -0.058 0.000 0.998 387 T CA -0.294 61.779 62.100 -0.045 0.000 1.043 387 T CB -0.363 68.480 68.868 -0.042 0.000 1.660 387 T HN 0.105 nan 8.240 nan 0.000 0.395 388 E N 1.385 121.549 120.200 -0.059 0.000 2.345 388 E HA 0.386 4.737 4.350 0.002 0.000 0.259 388 E C -0.416 176.143 176.600 -0.070 0.000 1.117 388 E CA -0.384 55.981 56.400 -0.059 0.000 0.913 388 E CB 0.423 30.091 29.700 -0.054 0.000 1.057 388 E HN 0.664 nan 8.360 nan 0.000 0.432 389 N N 1.568 120.228 118.700 -0.066 0.000 2.573 389 N HA 0.245 4.986 4.740 0.002 0.000 0.262 389 N C -0.193 175.296 175.510 -0.034 0.000 1.029 389 N CA -0.138 52.868 53.050 -0.074 0.000 0.882 389 N CB 0.461 38.879 38.487 -0.114 0.000 1.204 389 N HN 0.349 nan 8.380 nan 0.000 0.519 390 I N 1.801 122.362 120.570 -0.014 0.000 4.191 390 I HA 0.397 4.568 4.170 0.002 0.000 0.216 390 I C 1.587 177.739 176.117 0.059 0.000 0.999 390 I CA 0.585 61.896 61.300 0.018 0.000 1.478 390 I CB -0.213 37.800 38.000 0.022 0.000 1.351 390 I HN 0.609 nan 8.210 nan 0.000 0.429 391 G N -1.186 107.680 108.800 0.110 0.000 2.725 391 G HA2 0.342 4.303 3.960 0.002 0.000 0.098 391 G HA3 0.342 4.303 3.960 0.002 0.000 0.098 391 G C 0.468 175.573 174.900 0.341 0.000 1.188 391 G CA 0.159 45.405 45.100 0.243 0.000 1.237 391 G HN 0.410 nan 8.290 nan 0.000 0.596 392 A N -0.014 123.040 122.820 0.390 0.000 2.076 392 A HA 0.018 4.339 4.320 0.002 0.000 0.220 392 A C 2.326 179.930 177.584 0.032 0.000 1.160 392 A CA 2.056 54.282 52.037 0.314 0.000 0.653 392 A CB -0.511 18.631 19.000 0.238 0.000 0.801 392 A HN 0.393 nan 8.150 nan 0.000 0.455 393 R N -0.408 120.136 120.500 0.073 0.000 2.113 393 R HA -0.227 4.114 4.340 0.002 0.000 0.244 393 R C 2.222 178.521 176.300 -0.000 0.000 1.142 393 R CA 1.915 58.066 56.100 0.085 0.000 0.953 393 R CB -0.688 29.667 30.300 0.091 0.000 0.860 393 R HN 0.656 nan 8.270 nan 0.000 0.438 394 R N 1.290 121.749 120.500 -0.068 0.000 2.226 394 R HA -0.113 4.228 4.340 0.002 0.000 0.246 394 R C 2.232 178.406 176.300 -0.209 0.000 1.161 394 R CA 1.001 57.023 56.100 -0.131 0.000 0.997 394 R CB -0.413 29.779 30.300 -0.180 0.000 0.870 394 R HN 0.238 nan 8.270 nan 0.000 0.465 395 L N -0.526 120.504 121.223 -0.321 0.000 2.083 395 L HA -0.232 4.109 4.340 0.002 0.000 0.209 395 L C 2.263 178.954 176.870 -0.298 0.000 1.083 395 L CA 1.235 55.858 54.840 -0.362 0.000 0.752 395 L CB -0.771 41.040 42.059 -0.413 0.000 0.899 395 L HN 0.388 nan 8.230 nan 0.000 0.433 396 H N -0.013 119.015 119.070 -0.070 0.000 2.251 396 H HA -0.167 4.390 4.556 0.002 0.000 0.294 396 H C 2.475 177.782 175.328 -0.036 0.000 1.078 396 H CA 2.310 58.333 56.048 -0.041 0.000 1.246 396 H CB -0.835 28.914 29.762 -0.022 0.000 1.358 396 H HN 0.434 nan 8.280 nan 0.000 0.488 397 T N -0.409 114.197 114.554 0.086 0.000 2.746 397 T HA -0.095 4.256 4.350 0.002 0.000 0.267 397 T C 2.368 177.070 174.700 0.003 0.000 1.039 397 T CA 1.518 63.643 62.100 0.042 0.000 1.142 397 T CB -1.010 67.877 68.868 0.032 0.000 0.866 397 T HN 0.056 nan 8.240 nan 0.000 0.444 398 V N 1.919 121.813 119.914 -0.033 0.000 2.231 398 V HA -0.145 3.976 4.120 0.002 0.000 0.248 398 V C 2.634 178.700 176.094 -0.046 0.000 1.054 398 V CA 2.047 64.320 62.300 -0.045 0.000 1.015 398 V CB -1.005 30.770 31.823 -0.081 0.000 0.638 398 V HN 0.413 nan 8.190 nan 0.000 0.444 399 L N -0.021 121.157 121.223 -0.075 0.000 2.042 399 L HA -0.188 4.153 4.340 0.002 0.000 0.210 399 L C 2.359 179.164 176.870 -0.108 0.000 1.076 399 L CA 2.142 56.922 54.840 -0.099 0.000 0.749 399 L CB -0.580 41.394 42.059 -0.142 0.000 0.893 399 L HN 0.311 nan 8.230 nan 0.000 0.432 400 E N -0.855 119.320 120.200 -0.041 0.000 2.204 400 E HA -0.212 4.139 4.350 0.002 0.000 0.194 400 E C 2.229 178.829 176.600 -0.000 0.000 0.989 400 E CA 0.719 57.119 56.400 -0.001 0.000 0.824 400 E CB -0.036 29.706 29.700 0.070 0.000 0.756 400 E HN 0.355 nan 8.360 nan 0.000 0.477 401 R N 0.092 120.589 120.500 -0.005 0.000 2.062 401 R HA 0.016 4.357 4.340 0.002 0.000 0.226 401 R C 2.243 178.532 176.300 -0.018 0.000 1.125 401 R CA 1.216 57.319 56.100 0.004 0.000 0.966 401 R CB -0.641 29.665 30.300 0.010 0.000 0.861 401 R HN 0.334 nan 8.270 nan 0.000 0.433 402 L N -0.455 120.745 121.223 -0.039 0.000 2.141 402 L HA -0.008 4.333 4.340 0.002 0.000 0.209 402 L C 1.162 177.959 176.870 -0.121 0.000 1.094 402 L CA 1.331 56.129 54.840 -0.070 0.000 0.763 402 L CB -0.054 41.998 42.059 -0.012 0.000 0.908 402 L HN 0.238 nan 8.230 nan 0.000 0.437 403 M N -0.625 118.904 119.600 -0.118 0.000 2.495 403 M HA 0.019 4.500 4.480 0.002 0.000 0.237 403 M C 1.671 177.989 176.300 0.029 0.000 1.131 403 M CA 0.374 55.600 55.300 -0.123 0.000 1.032 403 M CB -0.649 31.650 32.600 -0.501 0.000 1.513 403 M HN 0.345 nan 8.290 nan 0.000 0.488 404 E N 1.910 122.128 120.200 0.029 0.000 2.055 404 E HA -0.244 4.107 4.350 0.002 0.000 0.209 404 E C 1.477 178.159 176.600 0.136 0.000 1.036 404 E CA 2.126 58.578 56.400 0.087 0.000 0.849 404 E CB 0.112 29.843 29.700 0.051 0.000 0.767 404 E HN 0.572 nan 8.360 nan 0.000 0.461 405 E N 0.246 120.512 120.200 0.109 0.000 2.077 405 E HA -0.181 4.170 4.350 0.002 0.000 0.193 405 E C 2.522 179.241 176.600 0.197 0.000 0.989 405 E CA 1.078 57.574 56.400 0.160 0.000 0.800 405 E CB -0.649 29.144 29.700 0.155 0.000 0.746 405 E HN 0.418 nan 8.360 nan 0.000 0.452 406 I N 1.536 122.208 120.570 0.169 0.000 2.286 406 I HA -0.231 3.940 4.170 0.002 0.000 0.248 406 I C 2.800 179.036 176.117 0.198 0.000 1.115 406 I CA 1.042 62.441 61.300 0.166 0.000 1.392 406 I CB -0.306 37.778 38.000 0.140 0.000 1.065 406 I HN 0.065 nan 8.210 nan 0.000 0.418 407 S N -0.040 115.816 115.700 0.261 0.000 2.370 407 S HA -0.261 4.210 4.470 0.002 0.000 0.226 407 S C 2.105 176.814 174.600 0.182 0.000 1.033 407 S CA 1.520 59.874 58.200 0.256 0.000 1.011 407 S CB -0.328 63.055 63.200 0.307 0.000 0.852 407 S HN 0.500 nan 8.310 nan 0.000 0.457 408 Y N 1.548 121.898 120.300 0.084 0.000 2.243 408 Y HA 0.017 4.568 4.550 0.002 0.000 0.293 408 Y C 1.944 177.872 175.900 0.047 0.000 1.124 408 Y CA 1.739 59.873 58.100 0.058 0.000 1.159 408 Y CB -0.115 38.378 38.460 0.054 0.000 1.008 408 Y HN 0.270 nan 8.280 nan 0.000 0.527 409 D N -0.142 120.364 120.400 0.178 0.000 2.333 409 D HA 0.017 4.658 4.640 0.002 0.000 0.208 409 D C 2.205 178.515 176.300 0.017 0.000 0.984 409 D CA 0.824 54.875 54.000 0.085 0.000 0.873 409 D CB -0.146 40.746 40.800 0.155 0.000 0.935 409 D HN 0.442 nan 8.370 nan 0.000 0.521 410 A N 1.581 124.415 122.820 0.024 0.000 1.942 410 A HA -0.376 3.945 4.320 0.002 0.000 0.227 410 A C 2.337 179.907 177.584 -0.023 0.000 1.445 410 A CA 3.116 55.154 52.037 0.002 0.000 0.704 410 A CB -1.222 17.770 19.000 -0.014 0.000 0.841 410 A HN 0.350 nan 8.150 nan 0.000 0.495 411 S N -0.161 115.509 115.700 -0.049 0.000 2.368 411 S HA -0.288 4.183 4.470 0.002 0.000 0.226 411 S C 1.537 176.119 174.600 -0.031 0.000 1.044 411 S CA 2.095 60.265 58.200 -0.050 0.000 1.062 411 S CB -0.727 62.428 63.200 -0.076 0.000 0.931 411 S HN 0.617 nan 8.310 nan 0.000 0.440 412 D N 1.203 121.589 120.400 -0.023 0.000 2.269 412 D HA 0.070 4.711 4.640 0.002 0.000 0.208 412 D C 1.594 177.896 176.300 0.003 0.000 0.963 412 D CA 0.619 54.616 54.000 -0.006 0.000 0.864 412 D CB -0.260 40.544 40.800 0.007 0.000 0.936 412 D HN 0.471 nan 8.370 nan 0.000 0.505 413 L N 0.701 121.928 121.223 0.005 0.000 2.627 413 L HA 0.048 4.389 4.340 0.002 0.000 0.233 413 L C 1.131 177.999 176.870 -0.004 0.000 1.144 413 L CA -0.258 54.586 54.840 0.007 0.000 0.892 413 L CB -0.297 41.770 42.059 0.014 0.000 1.039 413 L HN -0.163 nan 8.230 nan 0.000 0.442 414 S N 0.485 116.180 115.700 -0.008 0.000 2.571 414 S HA 0.109 4.580 4.470 0.002 0.000 0.298 414 S C 1.544 176.139 174.600 -0.010 0.000 1.280 414 S CA 0.797 58.990 58.200 -0.012 0.000 1.052 414 S CB 0.394 63.586 63.200 -0.014 0.000 0.799 414 S HN 0.712 nan 8.310 nan 0.000 0.501 415 G N 3.099 111.892 108.800 -0.012 0.000 2.196 415 G HA2 -0.255 3.706 3.960 0.002 0.000 0.268 415 G HA3 -0.255 3.706 3.960 0.002 0.000 0.268 415 G C 0.084 174.977 174.900 -0.011 0.000 0.975 415 G CA 0.895 45.989 45.100 -0.010 0.000 0.648 415 G HN 0.814 nan 8.290 nan 0.000 0.538 416 Q N -0.377 119.416 119.800 -0.012 0.000 2.180 416 Q HA 0.489 4.830 4.340 0.002 0.000 0.241 416 Q C -0.186 175.799 176.000 -0.024 0.000 0.970 416 Q CA -0.585 55.209 55.803 -0.014 0.000 0.919 416 Q CB 0.813 29.545 28.738 -0.010 0.000 1.222 416 Q HN 0.387 nan 8.270 nan 0.000 0.482 417 N N 1.313 119.995 118.700 -0.030 0.000 2.696 417 N HA 0.271 5.013 4.740 0.002 0.000 0.246 417 N C -1.053 174.416 175.510 -0.068 0.000 1.057 417 N CA -0.250 52.774 53.050 -0.045 0.000 0.867 417 N CB 0.849 39.314 38.487 -0.037 0.000 1.141 417 N HN 0.301 nan 8.380 nan 0.000 0.517 418 I N 2.123 122.635 120.570 -0.097 0.000 2.428 418 I HA 0.158 4.329 4.170 0.002 0.000 0.289 418 I C 1.057 177.035 176.117 -0.232 0.000 1.019 418 I CA -0.211 60.995 61.300 -0.158 0.000 1.351 418 I CB 0.884 38.778 38.000 -0.177 0.000 1.412 418 I HN 0.355 nan 8.210 nan 0.000 0.513 419 T N 4.504 118.903 114.554 -0.258 0.000 2.809 419 T HA 0.539 4.890 4.350 0.002 0.000 0.284 419 T C -0.368 174.103 174.700 -0.381 0.000 0.992 419 T CA -0.733 61.197 62.100 -0.282 0.000 0.957 419 T CB 1.235 70.010 68.868 -0.154 0.000 0.942 419 T HN 0.197 nan 8.240 nan 0.000 0.439 420 I N 5.535 125.805 120.570 -0.501 0.000 2.278 420 I HA 0.257 4.428 4.170 0.002 0.000 0.296 420 I C 0.499 176.537 176.117 -0.132 0.000 1.121 420 I CA -0.508 60.527 61.300 -0.443 0.000 1.267 420 I CB -0.767 36.894 38.000 -0.566 0.000 1.447 420 I HN 0.816 nan 8.210 nan 0.000 0.509 421 D N 5.252 125.646 120.400 -0.010 0.000 2.539 421 D HA 0.373 5.014 4.640 0.002 0.000 0.280 421 D C 1.015 177.380 176.300 0.109 0.000 1.208 421 D CA -0.584 53.445 54.000 0.048 0.000 1.088 421 D CB 0.773 41.597 40.800 0.040 0.000 1.149 421 D HN 0.253 nan 8.370 nan 0.000 0.596 422 A N -0.245 122.628 122.820 0.088 0.000 1.930 422 A HA -0.166 4.155 4.320 0.002 0.000 0.217 422 A C 1.529 179.173 177.584 0.099 0.000 1.175 422 A CA 1.825 53.916 52.037 0.089 0.000 0.627 422 A CB -0.781 18.256 19.000 0.061 0.000 0.815 422 A HN 0.555 nan 8.150 nan 0.000 0.443 423 D N -0.998 119.460 120.400 0.097 0.000 2.120 423 D HA -0.223 4.418 4.640 0.002 0.000 0.191 423 D C 1.676 178.048 176.300 0.121 0.000 0.994 423 D CA 1.749 55.801 54.000 0.087 0.000 0.838 423 D CB -0.950 39.900 40.800 0.083 0.000 0.976 423 D HN 0.504 nan 8.370 nan 0.000 0.447 424 Y N 1.788 122.124 120.300 0.059 0.000 1.967 424 Y HA -0.367 4.184 4.550 0.002 0.000 0.260 424 Y C 2.526 178.544 175.900 0.196 0.000 1.181 424 Y CA 1.879 60.058 58.100 0.131 0.000 1.097 424 Y CB -0.726 37.782 38.460 0.080 0.000 0.934 424 Y HN -0.165 nan 8.280 nan 0.000 0.492 425 V N -0.745 119.352 119.914 0.305 0.000 2.233 425 V HA -0.435 3.686 4.120 0.002 0.000 0.252 425 V C 2.419 178.578 176.094 0.107 0.000 1.063 425 V CA 2.410 64.829 62.300 0.199 0.000 1.032 425 V CB -1.248 30.675 31.823 0.166 0.000 0.645 425 V HN 0.462 nan 8.190 nan 0.000 0.446 426 S N -1.349 114.393 115.700 0.070 0.000 2.399 426 S HA -0.129 4.342 4.470 0.002 0.000 0.231 426 S C 1.403 175.990 174.600 -0.021 0.000 1.022 426 S CA 1.088 59.305 58.200 0.029 0.000 0.983 426 S CB -0.228 62.987 63.200 0.024 0.000 0.803 426 S HN 0.359 nan 8.310 nan 0.000 0.480 427 K N 1.011 121.363 120.400 -0.080 0.000 2.997 427 K HA 0.278 4.599 4.320 0.002 0.000 0.249 427 K C 0.076 176.432 176.600 -0.406 0.000 1.284 427 K CA -0.052 56.109 56.287 -0.211 0.000 1.245 427 K CB -0.294 32.060 32.500 -0.243 0.000 1.670 427 K HN 0.288 nan 8.250 nan 0.000 0.385 428 H N -1.664 117.317 119.070 -0.147 0.000 1.947 428 H HA 0.082 4.639 4.556 0.002 0.000 0.128 428 H C 0.682 175.967 175.328 -0.073 0.000 0.904 428 H CA 0.262 56.220 56.048 -0.149 0.000 0.522 428 H CB 0.484 30.110 29.762 -0.226 0.000 0.446 428 H HN 0.110 nan 8.280 nan 0.000 0.300 429 L N 0.404 121.676 121.223 0.082 0.000 2.575 429 L HA 0.104 4.445 4.340 0.002 0.000 0.228 429 L C 1.611 178.498 176.870 0.029 0.000 1.075 429 L CA 0.213 55.083 54.840 0.051 0.000 0.867 429 L CB 0.221 42.311 42.059 0.051 0.000 1.097 429 L HN -0.032 nan 8.230 nan 0.000 0.485 430 D N 1.545 121.955 120.400 0.017 0.000 2.108 430 D HA -0.214 4.427 4.640 0.002 0.000 0.190 430 D C 2.221 178.525 176.300 0.006 0.000 0.995 430 D CA 1.858 55.864 54.000 0.011 0.000 0.834 430 D CB -0.071 40.728 40.800 -0.002 0.000 0.967 430 D HN 0.240 nan 8.370 nan 0.000 0.446 431 A N 0.602 123.418 122.820 -0.007 0.000 1.896 431 A HA -0.241 4.080 4.320 0.002 0.000 0.220 431 A C 2.223 179.809 177.584 0.004 0.000 1.206 431 A CA 1.708 53.740 52.037 -0.008 0.000 0.647 431 A CB -0.918 18.070 19.000 -0.020 0.000 0.828 431 A HN 0.187 nan 8.150 nan 0.000 0.455 432 L N -0.627 120.602 121.223 0.010 0.000 1.994 432 L HA -0.140 4.201 4.340 0.002 0.000 0.208 432 L C 2.666 179.550 176.870 0.023 0.000 1.071 432 L CA 1.690 56.541 54.840 0.019 0.000 0.745 432 L CB -1.073 41.000 42.059 0.023 0.000 0.892 432 L HN 0.218 nan 8.230 nan 0.000 0.431 433 V N -0.120 119.808 119.914 0.024 0.000 2.332 433 V HA -0.326 3.796 4.120 0.002 0.000 0.248 433 V C 2.720 178.830 176.094 0.027 0.000 1.055 433 V CA 1.644 63.959 62.300 0.026 0.000 1.038 433 V CB -1.329 30.514 31.823 0.034 0.000 0.651 433 V HN 0.514 nan 8.190 nan 0.000 0.450 434 A N -0.444 122.390 122.820 0.024 0.000 1.940 434 A HA -0.214 4.107 4.320 0.002 0.000 0.219 434 A C 1.560 179.157 177.584 0.021 0.000 1.176 434 A CA 1.612 53.662 52.037 0.022 0.000 0.631 434 A CB -0.432 18.578 19.000 0.016 0.000 0.814 434 A HN 0.516 nan 8.150 nan 0.000 0.446 435 D N 0.033 120.446 120.400 0.021 0.000 2.517 435 D HA 0.214 4.855 4.640 0.002 0.000 0.220 435 D C 0.911 177.232 176.300 0.034 0.000 1.158 435 D CA -0.052 53.962 54.000 0.024 0.000 0.992 435 D CB 0.092 40.903 40.800 0.019 0.000 1.058 435 D HN 0.488 nan 8.370 nan 0.000 0.516 436 E N 1.370 121.589 120.200 0.032 0.000 2.065 436 E HA -0.234 4.117 4.350 0.002 0.000 0.201 436 E C 1.077 177.712 176.600 0.057 0.000 1.016 436 E CA 1.407 57.827 56.400 0.034 0.000 0.818 436 E CB 0.206 29.921 29.700 0.025 0.000 0.749 436 E HN 0.482 nan 8.360 nan 0.000 0.453 437 D N 0.690 121.132 120.400 0.070 0.000 2.127 437 D HA -0.200 4.441 4.640 0.002 0.000 0.190 437 D C 1.966 178.387 176.300 0.202 0.000 1.000 437 D CA 0.893 54.966 54.000 0.122 0.000 0.839 437 D CB -0.550 40.307 40.800 0.095 0.000 0.955 437 D HN 0.049 nan 8.370 nan 0.000 0.446 438 L N 0.816 122.117 121.223 0.131 0.000 2.127 438 L HA -0.134 4.207 4.340 0.002 0.000 0.211 438 L C 2.194 179.167 176.870 0.171 0.000 1.089 438 L CA 1.440 56.361 54.840 0.134 0.000 0.757 438 L CB -0.565 41.522 42.059 0.047 0.000 0.899 438 L HN -0.136 nan 8.230 nan 0.000 0.434 439 S N -0.593 115.174 115.700 0.112 0.000 2.382 439 S HA -0.152 4.319 4.470 0.002 0.000 0.228 439 S C 1.884 176.524 174.600 0.067 0.000 1.027 439 S CA 1.087 59.331 58.200 0.073 0.000 0.991 439 S CB -0.255 62.966 63.200 0.036 0.000 0.823 439 S HN 0.489 nan 8.310 nan 0.000 0.469 440 R N -0.723 119.818 120.500 0.068 0.000 2.341 440 R HA -0.005 4.336 4.340 0.002 0.000 0.213 440 R C 1.083 177.262 176.300 -0.201 0.000 1.082 440 R CA 0.911 56.968 56.100 -0.072 0.000 1.017 440 R CB -0.174 30.046 30.300 -0.133 0.000 0.860 440 R HN 0.418 nan 8.270 nan 0.000 0.473 441 F N -0.529 119.417 119.950 -0.007 0.000 2.539 441 F HA 0.089 4.617 4.527 0.002 0.000 0.277 441 F C 1.577 177.376 175.800 -0.003 0.000 0.925 441 F CA -0.179 57.818 58.000 -0.005 0.000 1.193 441 F CB 0.032 39.030 39.000 -0.004 0.000 1.128 441 F HN -0.127 nan 8.300 nan 0.000 0.740 442 I N -1.041 119.658 120.570 0.214 0.000 3.855 442 I HA 0.388 4.559 4.170 0.002 0.000 0.327 442 I C -0.440 175.716 176.117 0.066 0.000 1.359 442 I CA 0.372 61.740 61.300 0.114 0.000 1.142 442 I CB -0.354 37.697 38.000 0.086 0.000 1.041 442 I HN -0.035 nan 8.210 nan 0.000 0.403 443 L N 0.000 121.254 121.223 0.052 0.000 2.949 443 L HA 0.000 4.341 4.340 0.002 0.000 0.249 443 L CA 0.000 54.853 54.840 0.022 0.000 0.813 443 L CB 0.000 42.070 42.059 0.019 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502