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 2ewv_1_A DATA FIRST_RESID 12 DATA SEQUENCE ELKILEIIKE AIELGASDIH LTAGAPPAVR IDGYIKFLKD FPRLTPEDTQ DATA SEQUENCE KLAYSVMSEK HRQKLEENGQ VDFSFGVRGV GRFRANVFYQ RGSVAAALRS DATA SEQUENCE LPAEIPEFKK LGLPDKVLEL CHRKMGLILV TGPTGSGKST TIASMIDYIN DATA SEQUENCE QTKSYHIITI EDPIEYVFKH KKSIVNQREV GEDTKSFADA LRAALREDPD DATA SEQUENCE VIFVGEMRDL ETVETALRAA ETGHLVFGTL HTNTAIDTIH RIVDIFPLNQ DATA SEQUENCE QEQVRIVLSF ILQGIISQRL LPKIGGGRVL AYELLIPNTA IRNLIRENKL DATA SEQUENCE QQVYSLMQXX XXXXXMQTMN QTLYKLYKQG LITLEDAMEA SPDPKELERM 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.726 176.600 0.209 0.000 1.382 12 E CA 0.000 56.534 56.400 0.224 0.000 0.976 12 E CB 0.000 29.717 29.700 0.028 0.000 0.812 13 L N 2.152 123.415 121.223 0.066 0.000 2.313 13 L HA 0.515 4.852 4.340 -0.006 0.000 0.282 13 L C -0.439 176.461 176.870 0.050 0.000 1.092 13 L CA 0.299 55.168 54.840 0.047 0.000 0.831 13 L CB 0.565 42.620 42.059 -0.008 0.000 1.159 13 L HN 0.265 nan 8.230 nan 0.000 0.442 14 K N 4.039 124.474 120.400 0.058 0.000 2.619 14 K HA 0.236 4.552 4.320 -0.006 0.000 0.251 14 K C 0.760 177.370 176.600 0.017 0.000 0.987 14 K CA -0.382 55.924 56.287 0.033 0.000 0.844 14 K CB 2.101 34.625 32.500 0.041 0.000 1.237 14 K HN 0.446 nan 8.250 nan 0.000 0.447 15 I N 2.420 122.985 120.570 -0.008 0.000 2.335 15 I HA -0.264 3.903 4.170 -0.006 0.000 0.251 15 I C 1.444 177.540 176.117 -0.036 0.000 1.129 15 I CA 1.224 62.506 61.300 -0.031 0.000 1.402 15 I CB 0.263 38.227 38.000 -0.059 0.000 1.069 15 I HN 0.474 nan 8.210 nan 0.000 0.424 16 L N 0.508 121.720 121.223 -0.019 0.000 2.549 16 L HA -0.153 4.183 4.340 -0.006 0.000 0.229 16 L C 1.959 178.833 176.870 0.006 0.000 1.158 16 L CA 1.672 56.511 54.840 -0.003 0.000 0.842 16 L CB -0.673 41.394 42.059 0.012 0.000 0.952 16 L HN 0.337 nan 8.230 nan 0.000 0.452 17 E N -1.749 118.457 120.200 0.009 0.000 2.421 17 E HA 0.064 4.411 4.350 -0.006 0.000 0.209 17 E C 2.169 178.782 176.600 0.022 0.000 0.871 17 E CA 0.031 56.443 56.400 0.020 0.000 1.064 17 E CB 0.218 29.938 29.700 0.033 0.000 1.075 17 E HN 0.459 nan 8.360 nan 0.000 0.513 18 I N 1.480 122.060 120.570 0.017 0.000 2.286 18 I HA -0.254 3.912 4.170 -0.006 0.000 0.248 18 I C 2.114 178.224 176.117 -0.013 0.000 1.115 18 I CA 1.056 62.366 61.300 0.016 0.000 1.392 18 I CB -0.146 37.857 38.000 0.004 0.000 1.065 18 I HN 0.204 nan 8.210 nan 0.000 0.418 19 I N 0.527 121.064 120.570 -0.055 0.000 2.454 19 I HA -0.258 3.909 4.170 -0.006 0.000 0.254 19 I C 2.409 178.517 176.117 -0.013 0.000 1.156 19 I CA 1.162 62.403 61.300 -0.099 0.000 1.433 19 I CB -0.407 37.455 38.000 -0.230 0.000 1.082 19 I HN 0.191 nan 8.210 nan 0.000 0.432 20 K N 1.000 121.404 120.400 0.008 0.000 1.965 20 K HA -0.233 4.084 4.320 -0.006 0.000 0.214 20 K C 2.059 178.678 176.600 0.031 0.000 1.046 20 K CA 1.683 57.988 56.287 0.029 0.000 0.944 20 K CB -0.322 32.191 32.500 0.022 0.000 0.726 20 K HN 0.207 nan 8.250 nan 0.000 0.441 21 E N 0.413 120.631 120.200 0.030 0.000 2.273 21 E HA -0.228 4.119 4.350 -0.006 0.000 0.198 21 E C 1.653 178.275 176.600 0.036 0.000 1.002 21 E CA 1.016 57.437 56.400 0.035 0.000 0.828 21 E CB 0.048 29.777 29.700 0.048 0.000 0.747 21 E HN 0.375 nan 8.360 nan 0.000 0.491 22 A N 0.526 123.365 122.820 0.031 0.000 1.878 22 A HA -0.030 4.287 4.320 -0.006 0.000 0.213 22 A C 2.052 179.663 177.584 0.045 0.000 1.192 22 A CA 0.722 52.779 52.037 0.032 0.000 0.619 22 A CB -0.314 18.696 19.000 0.016 0.000 0.837 22 A HN 0.281 nan 8.150 nan 0.000 0.446 23 I N 0.011 120.616 120.570 0.058 0.000 2.756 23 I HA -0.186 3.980 4.170 -0.006 0.000 0.262 23 I C 2.394 178.540 176.117 0.050 0.000 1.225 23 I CA 1.365 62.708 61.300 0.072 0.000 1.472 23 I CB -0.176 37.885 38.000 0.102 0.000 1.094 23 I HN 0.544 nan 8.210 nan 0.000 0.454 24 E N 1.348 121.573 120.200 0.041 0.000 2.216 24 E HA -0.136 4.211 4.350 -0.006 0.000 0.192 24 E C 2.084 178.703 176.600 0.031 0.000 0.988 24 E CA 0.809 57.228 56.400 0.033 0.000 0.834 24 E CB 0.225 29.942 29.700 0.029 0.000 0.772 24 E HN 0.489 nan 8.360 nan 0.000 0.479 25 L N -0.652 120.592 121.223 0.034 0.000 2.554 25 L HA 0.251 4.587 4.340 -0.006 0.000 0.225 25 L C 1.211 178.101 176.870 0.033 0.000 1.104 25 L CA 0.520 55.380 54.840 0.033 0.000 0.866 25 L CB 0.644 42.725 42.059 0.036 0.000 1.047 25 L HN 0.283 nan 8.230 nan 0.000 0.468 26 G N 0.622 109.443 108.800 0.035 0.000 2.204 26 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.244 26 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.244 26 G C 0.312 175.231 174.900 0.032 0.000 1.062 26 G CA -0.018 45.101 45.100 0.032 0.000 0.798 26 G HN 0.471 nan 8.290 nan 0.000 0.496 27 A N -0.280 122.562 122.820 0.037 0.000 2.366 27 A HA 0.780 5.096 4.320 -0.006 0.000 0.249 27 A C 1.625 179.226 177.584 0.028 0.000 1.084 27 A CA 1.019 53.076 52.037 0.033 0.000 0.794 27 A CB 0.450 19.469 19.000 0.032 0.000 1.034 27 A HN 1.592 nan 8.150 nan 0.000 0.491 28 S N 0.163 115.874 115.700 0.019 0.000 2.452 28 S HA 0.176 4.642 4.470 -0.006 0.000 0.225 28 S C -0.005 174.596 174.600 0.002 0.000 1.057 28 S CA 0.703 58.906 58.200 0.006 0.000 0.949 28 S CB -0.243 62.955 63.200 -0.003 0.000 0.836 28 S HN 0.714 nan 8.310 nan 0.000 0.518 29 D N 0.510 120.909 120.400 -0.002 0.000 2.601 29 D HA 0.672 5.309 4.640 -0.006 0.000 0.230 29 D C -0.960 175.295 176.300 -0.075 0.000 1.106 29 D CA -0.582 53.381 54.000 -0.061 0.000 0.873 29 D CB 2.302 43.069 40.800 -0.054 0.000 1.515 29 D HN 0.482 nan 8.370 nan 0.000 0.468 30 I N -1.672 118.786 120.570 -0.187 0.000 2.582 30 I HA 0.544 4.711 4.170 -0.006 0.000 0.292 30 I C -1.404 174.548 176.117 -0.274 0.000 1.066 30 I CA -0.559 60.665 61.300 -0.128 0.000 1.053 30 I CB 1.903 39.854 38.000 -0.081 0.000 1.241 30 I HN 0.234 nan 8.210 nan 0.000 0.421 31 H N 7.008 126.066 119.070 -0.019 0.000 2.529 31 H HA 0.531 5.084 4.556 -0.006 0.000 0.348 31 H C -1.217 174.113 175.328 0.003 0.000 1.079 31 H CA -0.639 55.411 56.048 0.002 0.000 1.198 31 H CB 2.581 32.343 29.762 -0.000 0.000 1.521 31 H HN 0.541 nan 8.280 nan 0.000 0.514 32 L N 2.823 124.110 121.223 0.106 0.000 2.318 32 L HA 0.292 4.629 4.340 -0.006 0.000 0.277 32 L C 0.805 177.705 176.870 0.049 0.000 1.008 32 L CA -0.279 54.595 54.840 0.058 0.000 0.846 32 L CB 1.735 43.800 42.059 0.010 0.000 1.220 32 L HN 0.498 nan 8.230 nan 0.000 0.423 33 T N 0.838 115.434 114.554 0.072 0.000 2.849 33 T HA 0.655 5.002 4.350 -0.006 0.000 0.272 33 T C 0.928 175.647 174.700 0.031 0.000 1.046 33 T CA 0.542 62.677 62.100 0.058 0.000 0.983 33 T CB 1.648 70.580 68.868 0.107 0.000 1.721 33 T HN 0.562 nan 8.240 nan 0.000 0.594 34 A N -0.790 122.050 122.820 0.032 0.000 2.013 34 A HA 0.447 4.763 4.320 -0.006 0.000 0.204 34 A C 2.066 179.659 177.584 0.015 0.000 1.262 34 A CA 1.081 53.125 52.037 0.012 0.000 0.800 34 A CB -0.788 18.213 19.000 0.001 0.000 0.909 34 A HN 0.804 nan 8.150 nan 0.000 0.472 35 G N -0.368 108.449 108.800 0.030 0.000 2.539 35 G HA2 0.410 4.367 3.960 -0.006 0.000 0.215 35 G HA3 0.410 4.367 3.960 -0.006 0.000 0.215 35 G C 0.765 175.675 174.900 0.017 0.000 1.141 35 G CA 0.904 46.013 45.100 0.015 0.000 0.806 35 G HN 0.758 nan 8.290 nan 0.000 0.533 36 A N 0.452 123.314 122.820 0.069 0.000 2.242 36 A HA 0.775 5.091 4.320 -0.006 0.000 0.304 36 A C -2.494 175.158 177.584 0.114 0.000 1.100 36 A CA -1.449 50.652 52.037 0.107 0.000 0.860 36 A CB 1.065 20.257 19.000 0.319 0.000 1.168 36 A HN 0.125 nan 8.150 nan 0.000 0.503 37 P HA 0.301 nan 4.420 nan 0.000 0.292 37 P C -2.835 174.557 177.300 0.153 0.000 1.283 37 P CA -1.785 61.377 63.100 0.104 0.000 0.835 37 P CB 0.576 32.326 31.700 0.083 0.000 1.017 38 P HA -0.105 nan 4.420 nan 0.000 0.257 38 P C -0.125 177.226 177.300 0.085 0.000 1.144 38 P CA 0.948 64.096 63.100 0.079 0.000 0.761 38 P CB 0.031 31.760 31.700 0.048 0.000 0.734 39 A N 3.647 126.494 122.820 0.045 0.000 2.248 39 A HA 0.735 5.052 4.320 -0.006 0.000 0.316 39 A C -0.480 177.085 177.584 -0.032 0.000 1.101 39 A CA -0.569 51.421 52.037 -0.078 0.000 0.875 39 A CB 1.276 20.104 19.000 -0.286 0.000 1.207 39 A HN 0.390 nan 8.150 nan 0.000 0.504 40 V N 0.353 120.227 119.914 -0.067 0.000 2.817 40 V HA 0.355 4.472 4.120 -0.006 0.000 0.303 40 V C -0.352 175.745 176.094 0.005 0.000 1.151 40 V CA -0.602 61.696 62.300 -0.004 0.000 0.929 40 V CB 1.906 33.734 31.823 0.008 0.000 1.030 40 V HN 0.955 nan 8.190 nan 0.000 0.427 41 R N 5.189 125.717 120.500 0.046 0.000 2.220 41 R HA 0.628 4.965 4.340 -0.006 0.000 0.340 41 R C -1.196 175.130 176.300 0.043 0.000 1.076 41 R CA -0.172 55.956 56.100 0.046 0.000 0.920 41 R CB 0.297 30.638 30.300 0.067 0.000 1.062 41 R HN 0.686 nan 8.270 nan 0.000 0.469 42 I N 4.103 124.714 120.570 0.067 0.000 2.433 42 I HA 0.158 4.325 4.170 -0.006 0.000 0.292 42 I C -0.108 176.081 176.117 0.120 0.000 1.001 42 I CA -0.763 60.585 61.300 0.080 0.000 1.119 42 I CB 1.937 39.987 38.000 0.084 0.000 1.289 42 I HN 0.664 nan 8.210 nan 0.000 0.438 43 D N 4.827 125.273 120.400 0.076 0.000 2.882 43 D HA -0.211 4.425 4.640 -0.006 0.000 0.229 43 D C 1.123 177.395 176.300 -0.046 0.000 1.167 43 D CA 1.915 55.956 54.000 0.070 0.000 0.759 43 D CB -0.741 40.159 40.800 0.166 0.000 1.088 43 D HN 1.167 nan 8.370 nan 0.000 0.425 44 G N -2.221 106.515 108.800 -0.106 0.000 2.194 44 G HA2 -0.330 3.627 3.960 -0.006 0.000 0.236 44 G HA3 -0.330 3.627 3.960 -0.006 0.000 0.236 44 G C 0.063 174.735 174.900 -0.381 0.000 0.987 44 G CA 0.189 45.123 45.100 -0.276 0.000 0.635 44 G HN 0.396 nan 8.290 nan 0.000 0.520 45 Y N -0.304 119.990 120.300 -0.009 0.000 2.419 45 Y HA 0.735 5.282 4.550 -0.005 0.000 0.328 45 Y C 0.515 176.391 175.900 -0.040 0.000 1.162 45 Y CA -1.340 56.750 58.100 -0.017 0.000 1.174 45 Y CB 1.134 39.592 38.460 -0.005 0.000 1.228 45 Y HN 0.018 nan 8.280 nan 0.000 0.473 46 I N 3.116 123.752 120.570 0.109 0.000 2.297 46 I HA 0.255 4.422 4.170 -0.006 0.000 0.291 46 I C -0.585 175.461 176.117 -0.118 0.000 1.033 46 I CA -0.527 60.728 61.300 -0.075 0.000 1.253 46 I CB 0.466 38.355 38.000 -0.185 0.000 1.396 46 I HN 0.357 nan 8.210 nan 0.000 0.476 47 K N 5.821 126.138 120.400 -0.140 0.000 2.376 47 K HA 0.539 4.856 4.320 -0.006 0.000 0.257 47 K C -1.218 175.304 176.600 -0.130 0.000 0.939 47 K CA -0.326 55.930 56.287 -0.052 0.000 0.809 47 K CB 0.955 33.477 32.500 0.038 0.000 1.121 47 K HN 0.145 nan 8.250 nan 0.000 0.425 48 F N 4.729 124.705 119.950 0.043 0.000 2.404 48 F HA 0.184 4.708 4.527 -0.006 0.000 0.359 48 F C 0.324 176.145 175.800 0.034 0.000 1.134 48 F CA -1.149 56.874 58.000 0.038 0.000 1.160 48 F CB -0.032 38.984 39.000 0.026 0.000 1.186 48 F HN 0.270 nan 8.300 nan 0.000 0.526 49 L N 3.246 124.559 121.223 0.150 0.000 2.462 49 L HA 0.255 4.592 4.340 -0.006 0.000 0.283 49 L C 0.989 177.928 176.870 0.116 0.000 1.166 49 L CA -0.082 54.828 54.840 0.115 0.000 0.964 49 L CB -0.223 41.886 42.059 0.082 0.000 1.294 49 L HN 0.606 nan 8.230 nan 0.000 0.449 50 K N 0.397 120.864 120.400 0.111 0.000 2.444 50 K HA 0.007 4.323 4.320 -0.006 0.000 0.193 50 K C 0.399 177.049 176.600 0.084 0.000 1.024 50 K CA 0.074 56.408 56.287 0.078 0.000 1.077 50 K CB -0.040 32.495 32.500 0.058 0.000 0.833 50 K HN 0.571 nan 8.250 nan 0.000 0.517 51 D N 0.851 121.314 120.400 0.105 0.000 2.248 51 D HA -0.227 4.410 4.640 -0.006 0.000 0.191 51 D C 1.085 177.514 176.300 0.214 0.000 1.013 51 D CA 1.775 55.852 54.000 0.129 0.000 0.883 51 D CB -0.013 40.858 40.800 0.118 0.000 0.915 51 D HN 0.375 nan 8.370 nan 0.000 0.448 52 F N -0.343 119.621 119.950 0.023 0.000 1.868 52 F HA 0.176 4.699 4.527 -0.006 0.000 0.245 52 F C -2.062 173.748 175.800 0.017 0.000 1.114 52 F CA -0.619 57.391 58.000 0.017 0.000 1.261 52 F CB -0.520 38.488 39.000 0.013 0.000 1.620 52 F HN -0.254 nan 8.300 nan 0.000 0.567 53 P HA 0.058 nan 4.420 nan 0.000 0.266 53 P C -0.798 176.404 177.300 -0.163 0.000 1.193 53 P CA 0.258 63.225 63.100 -0.222 0.000 0.770 53 P CB 0.944 32.621 31.700 -0.038 0.000 0.836 54 R N 1.542 121.935 120.500 -0.179 0.000 2.828 54 R HA 0.375 4.712 4.340 -0.006 0.000 0.264 54 R C -0.247 176.012 176.300 -0.068 0.000 1.022 54 R CA -1.238 54.793 56.100 -0.114 0.000 1.021 54 R CB 0.582 30.798 30.300 -0.140 0.000 1.163 54 R HN 0.212 nan 8.270 nan 0.000 0.494 55 L N 2.312 123.507 121.223 -0.047 0.000 2.906 55 L HA -0.119 4.218 4.340 -0.006 0.000 0.292 55 L C 0.114 176.965 176.870 -0.031 0.000 1.130 55 L CA 1.322 56.144 54.840 -0.029 0.000 0.940 55 L CB -0.645 41.391 42.059 -0.039 0.000 1.336 55 L HN 0.591 nan 8.230 nan 0.000 0.469 56 T N 6.252 120.798 114.554 -0.013 0.000 2.916 56 T HA 0.265 4.611 4.350 -0.006 0.000 0.303 56 T C -1.861 172.823 174.700 -0.025 0.000 1.025 56 T CA -0.722 61.365 62.100 -0.021 0.000 1.142 56 T CB 0.667 69.531 68.868 -0.007 0.000 0.947 56 T HN 0.471 nan 8.240 nan 0.000 0.544 57 P HA 0.265 nan 4.420 nan 0.000 0.279 57 P C 0.259 177.535 177.300 -0.040 0.000 1.276 57 P CA -0.547 62.531 63.100 -0.037 0.000 0.801 57 P CB 0.948 32.623 31.700 -0.042 0.000 1.127 58 E N -0.541 119.634 120.200 -0.043 0.000 2.526 58 E HA -0.107 4.240 4.350 -0.006 0.000 0.205 58 E C -0.368 176.192 176.600 -0.066 0.000 1.104 58 E CA 0.709 57.078 56.400 -0.050 0.000 0.899 58 E CB -0.364 29.305 29.700 -0.052 0.000 0.838 58 E HN 0.338 nan 8.360 nan 0.000 0.564 59 D N 0.352 120.713 120.400 -0.065 0.000 3.110 59 D HA 0.006 4.643 4.640 -0.006 0.000 0.254 59 D C 0.845 177.098 176.300 -0.078 0.000 1.283 59 D CA 0.178 54.129 54.000 -0.081 0.000 0.944 59 D CB 0.446 41.205 40.800 -0.068 0.000 1.066 59 D HN 0.093 nan 8.370 nan 0.000 0.496 60 T N -3.370 111.136 114.554 -0.080 0.000 3.040 60 T HA -0.061 4.285 4.350 -0.006 0.000 0.250 60 T C 1.451 176.093 174.700 -0.096 0.000 1.058 60 T CA -0.144 61.915 62.100 -0.069 0.000 0.988 60 T CB 0.496 69.329 68.868 -0.058 0.000 0.993 60 T HN 0.013 nan 8.240 nan 0.000 0.519 61 Q N 1.556 121.266 119.800 -0.150 0.000 2.269 61 Q HA 0.040 4.376 4.340 -0.006 0.000 0.201 61 Q C 1.697 177.449 176.000 -0.414 0.000 0.946 61 Q CA 0.851 56.479 55.803 -0.291 0.000 0.877 61 Q CB 0.004 28.558 28.738 -0.307 0.000 0.963 61 Q HN 0.411 nan 8.270 nan 0.000 0.472 62 K N 0.422 120.684 120.400 -0.229 0.000 2.031 62 K HA -0.008 4.309 4.320 -0.006 0.000 0.205 62 K C 2.372 178.939 176.600 -0.054 0.000 1.049 62 K CA 0.660 56.860 56.287 -0.145 0.000 0.939 62 K CB -0.217 32.230 32.500 -0.088 0.000 0.717 62 K HN 0.223 nan 8.250 nan 0.000 0.438 63 L N 0.937 122.131 121.223 -0.047 0.000 2.017 63 L HA -0.146 4.190 4.340 -0.006 0.000 0.208 63 L C 2.669 179.543 176.870 0.008 0.000 1.073 63 L CA 1.179 56.006 54.840 -0.021 0.000 0.745 63 L CB -0.667 41.376 42.059 -0.027 0.000 0.894 63 L HN 0.137 nan 8.230 nan 0.000 0.432 64 A N -0.717 122.119 122.820 0.027 0.000 1.940 64 A HA -0.251 4.065 4.320 -0.006 0.000 0.219 64 A C 2.113 179.863 177.584 0.277 0.000 1.176 64 A CA 1.558 53.670 52.037 0.126 0.000 0.631 64 A CB -0.928 18.148 19.000 0.125 0.000 0.814 64 A HN 0.485 nan 8.150 nan 0.000 0.446 65 Y N 0.510 120.797 120.300 -0.022 0.000 2.395 65 Y HA -0.102 4.445 4.550 -0.006 0.000 0.293 65 Y C 2.477 178.339 175.900 -0.062 0.000 1.123 65 Y CA 0.484 58.563 58.100 -0.035 0.000 1.227 65 Y CB 0.035 38.481 38.460 -0.024 0.000 1.012 65 Y HN 0.474 nan 8.280 nan 0.000 0.552 66 S N -0.652 115.105 115.700 0.095 0.000 2.981 66 S HA 0.029 4.496 4.470 -0.006 0.000 0.235 66 S C 0.676 175.220 174.600 -0.092 0.000 0.983 66 S CA 0.426 58.625 58.200 -0.001 0.000 1.051 66 S CB -0.485 62.707 63.200 -0.014 0.000 0.814 66 S HN 0.196 nan 8.310 nan 0.000 0.518 67 V N -0.867 118.984 119.914 -0.104 0.000 3.093 67 V HA 0.275 4.391 4.120 -0.006 0.000 0.251 67 V C 0.235 176.237 176.094 -0.152 0.000 1.719 67 V CA 0.008 62.165 62.300 -0.238 0.000 1.026 67 V CB 0.017 31.578 31.823 -0.436 0.000 0.926 67 V HN 0.497 nan 8.190 nan 0.000 0.396 68 M N 0.952 120.473 119.600 -0.132 0.000 2.146 68 M HA 0.348 4.825 4.480 -0.006 0.000 0.357 68 M C 1.068 177.200 176.300 -0.280 0.000 1.261 68 M CA 0.407 55.548 55.300 -0.266 0.000 1.106 68 M CB 1.586 34.022 32.600 -0.273 0.000 1.612 68 M HN 0.269 nan 8.290 nan 0.000 0.470 69 S N 1.949 117.463 115.700 -0.309 0.000 2.121 69 S HA 0.070 4.537 4.470 -0.006 0.000 0.153 69 S C 1.051 175.446 174.600 -0.341 0.000 1.392 69 S CA 0.824 58.815 58.200 -0.348 0.000 2.333 69 S CB 0.390 63.279 63.200 -0.519 0.000 0.305 69 S HN 0.781 nan 8.310 nan 0.000 0.351 70 E N -0.198 119.788 120.200 -0.357 0.000 2.502 70 E HA 0.125 4.471 4.350 -0.006 0.000 0.206 70 E C 1.653 178.121 176.600 -0.220 0.000 0.821 70 E CA 0.292 56.540 56.400 -0.253 0.000 1.354 70 E CB -0.311 29.279 29.700 -0.184 0.000 1.336 70 E HN 0.727 nan 8.360 nan 0.000 0.675 71 K N 0.231 120.463 120.400 -0.280 0.000 2.504 71 K HA 0.032 4.349 4.320 -0.006 0.000 0.195 71 K C 1.358 177.927 176.600 -0.051 0.000 1.036 71 K CA 1.199 57.386 56.287 -0.167 0.000 0.984 71 K CB -0.159 32.233 32.500 -0.180 0.000 0.788 71 K HN 0.237 nan 8.250 nan 0.000 0.488 72 H N 0.308 119.262 119.070 -0.193 0.000 2.393 72 H HA 0.232 4.784 4.556 -0.006 0.000 0.307 72 H C 1.832 177.036 175.328 -0.207 0.000 1.038 72 H CA -0.243 55.663 56.048 -0.237 0.000 1.351 72 H CB 0.370 29.839 29.762 -0.488 0.000 1.464 72 H HN 0.029 nan 8.280 nan 0.000 0.575 73 R N 1.055 121.465 120.500 -0.151 0.000 2.120 73 R HA -0.130 4.206 4.340 -0.006 0.000 0.234 73 R C 2.142 178.381 176.300 -0.102 0.000 1.123 73 R CA 1.088 57.047 56.100 -0.234 0.000 0.975 73 R CB -0.105 29.899 30.300 -0.493 0.000 0.866 73 R HN 0.426 nan 8.270 nan 0.000 0.446 74 Q N 0.805 120.559 119.800 -0.077 0.000 2.269 74 Q HA -0.056 4.280 4.340 -0.006 0.000 0.201 74 Q C 1.670 177.667 176.000 -0.006 0.000 0.946 74 Q CA 0.809 56.595 55.803 -0.028 0.000 0.877 74 Q CB 0.319 29.037 28.738 -0.032 0.000 0.963 74 Q HN 0.079 nan 8.270 nan 0.000 0.472 75 K N 0.696 121.095 120.400 -0.001 0.000 2.217 75 K HA -0.088 4.229 4.320 -0.006 0.000 0.202 75 K C 1.903 178.501 176.600 -0.003 0.000 1.051 75 K CA 0.356 56.653 56.287 0.017 0.000 0.952 75 K CB -0.107 32.421 32.500 0.048 0.000 0.736 75 K HN 0.201 nan 8.250 nan 0.000 0.453 76 L N 1.438 122.643 121.223 -0.030 0.000 2.551 76 L HA -0.077 4.259 4.340 -0.006 0.000 0.228 76 L C 1.477 178.237 176.870 -0.183 0.000 1.153 76 L CA 1.362 56.130 54.840 -0.120 0.000 0.851 76 L CB 0.036 42.020 42.059 -0.125 0.000 0.959 76 L HN 0.004 nan 8.230 nan 0.000 0.451 77 E N -0.847 119.332 120.200 -0.035 0.000 2.206 77 E HA -0.081 4.266 4.350 -0.006 0.000 0.195 77 E C 1.788 178.428 176.600 0.066 0.000 0.935 77 E CA 0.595 57.028 56.400 0.055 0.000 0.875 77 E CB 0.016 29.770 29.700 0.089 0.000 0.841 77 E HN 0.574 nan 8.360 nan 0.000 0.477 78 E N 1.402 121.626 120.200 0.040 0.000 2.017 78 E HA -0.112 4.235 4.350 -0.006 0.000 0.193 78 E C 0.111 176.741 176.600 0.049 0.000 0.997 78 E CA 0.983 57.410 56.400 0.044 0.000 0.804 78 E CB 0.206 29.925 29.700 0.032 0.000 0.757 78 E HN 0.152 nan 8.360 nan 0.000 0.448 79 N N -0.990 117.730 118.700 0.034 0.000 2.319 79 N HA 0.195 4.932 4.740 -0.006 0.000 0.305 79 N C -0.100 175.414 175.510 0.007 0.000 1.103 79 N CA -0.187 52.887 53.050 0.039 0.000 0.815 79 N CB 1.499 40.008 38.487 0.036 0.000 1.288 79 N HN 0.091 nan 8.380 nan 0.000 0.493 80 G N 0.684 109.506 108.800 0.037 0.000 3.325 80 G HA2 0.109 4.065 3.960 -0.006 0.000 0.242 80 G HA3 0.109 4.065 3.960 -0.006 0.000 0.242 80 G C 0.026 174.904 174.900 -0.037 0.000 1.120 80 G CA 0.037 45.106 45.100 -0.053 0.000 1.778 80 G HN 0.717 nan 8.290 nan 0.000 0.610 81 Q N -1.550 118.233 119.800 -0.029 0.000 2.721 81 Q HA 0.453 4.790 4.340 -0.006 0.000 0.282 81 Q C -1.769 174.273 176.000 0.070 0.000 0.932 81 Q CA -0.949 54.896 55.803 0.070 0.000 0.816 81 Q CB 1.280 30.089 28.738 0.120 0.000 1.506 81 Q HN 0.425 nan 8.270 nan 0.000 0.399 82 V N -1.881 118.110 119.914 0.129 0.000 2.851 82 V HA 0.668 4.785 4.120 -0.006 0.000 0.307 82 V C -1.582 174.620 176.094 0.180 0.000 1.129 82 V CA -0.693 61.703 62.300 0.160 0.000 0.932 82 V CB 1.966 33.920 31.823 0.218 0.000 1.024 82 V HN 0.886 nan 8.190 nan 0.000 0.426 83 D N 3.412 123.895 120.400 0.138 0.000 2.453 83 D HA 0.750 5.387 4.640 -0.006 0.000 0.238 83 D C -0.812 175.546 176.300 0.097 0.000 1.088 83 D CA -0.112 53.923 54.000 0.059 0.000 0.854 83 D CB 1.112 41.932 40.800 0.034 0.000 1.076 83 D HN 0.656 nan 8.370 nan 0.000 0.533 84 F N 0.157 120.062 119.950 -0.074 0.000 2.685 84 F HA 0.775 5.298 4.527 -0.006 0.000 0.315 84 F C -1.180 174.621 175.800 0.001 0.000 1.126 84 F CA -1.046 56.892 58.000 -0.104 0.000 0.950 84 F CB 1.154 39.930 39.000 -0.374 0.000 1.360 84 F HN 0.028 nan 8.300 nan 0.000 0.469 85 S N 1.173 117.020 115.700 0.246 0.000 2.513 85 S HA 0.820 5.286 4.470 -0.006 0.000 0.299 85 S C -1.337 173.475 174.600 0.353 0.000 1.087 85 S CA -0.615 57.646 58.200 0.101 0.000 1.012 85 S CB 1.538 64.741 63.200 0.004 0.000 1.044 85 S HN 0.766 nan 8.310 nan 0.000 0.485 86 F N -0.969 119.128 119.950 0.246 0.000 2.626 86 F HA 0.939 5.462 4.527 -0.006 0.000 0.311 86 F C -0.144 175.784 175.800 0.214 0.000 1.088 86 F CA -1.120 57.038 58.000 0.264 0.000 0.949 86 F CB 0.964 40.174 39.000 0.349 0.000 1.322 86 F HN 0.659 nan 8.300 nan 0.000 0.461 87 G N 1.138 110.164 108.800 0.376 0.000 2.461 87 G HA2 0.603 4.560 3.960 -0.006 0.000 0.323 87 G HA3 0.603 4.560 3.960 -0.006 0.000 0.323 87 G C -1.979 173.130 174.900 0.348 0.000 1.229 87 G CA -1.076 44.178 45.100 0.257 0.000 0.941 87 G HN 0.683 nan 8.290 nan 0.000 0.477 88 V N 2.455 122.576 119.914 0.345 0.000 2.435 88 V HA 0.315 4.432 4.120 -0.006 0.000 0.290 88 V C 1.507 177.713 176.094 0.188 0.000 1.030 88 V CA -0.723 61.754 62.300 0.294 0.000 0.881 88 V CB 1.559 33.594 31.823 0.355 0.000 0.983 88 V HN 0.945 nan 8.190 nan 0.000 0.445 89 R N 3.274 123.856 120.500 0.136 0.000 2.237 89 R HA -0.047 4.290 4.340 -0.006 0.000 0.219 89 R C 1.735 178.087 176.300 0.087 0.000 1.080 89 R CA 1.516 57.672 56.100 0.093 0.000 0.995 89 R CB -0.313 30.031 30.300 0.073 0.000 0.875 89 R HN 0.920 nan 8.270 nan 0.000 0.462 90 G N 0.374 109.239 108.800 0.109 0.000 2.813 90 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.208 90 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.208 90 G C 1.028 175.985 174.900 0.095 0.000 1.395 90 G CA 0.728 45.887 45.100 0.097 0.000 0.849 90 G HN 0.211 nan 8.290 nan 0.000 0.617 91 V N 0.173 120.168 119.914 0.135 0.000 2.442 91 V HA 0.573 4.690 4.120 -0.006 0.000 0.195 91 V C 1.745 177.862 176.094 0.039 0.000 1.094 91 V CA 1.965 64.326 62.300 0.102 0.000 1.202 91 V CB 0.227 32.150 31.823 0.165 0.000 0.756 91 V HN 0.687 nan 8.190 nan 0.000 0.479 92 G N -0.383 108.390 108.800 -0.045 0.000 3.356 92 G HA2 0.512 4.468 3.960 -0.006 0.000 0.178 92 G HA3 0.512 4.468 3.960 -0.006 0.000 0.178 92 G C -0.779 173.919 174.900 -0.336 0.000 1.130 92 G CA -0.899 44.076 45.100 -0.208 0.000 0.800 92 G HN 0.570 nan 8.290 nan 0.000 0.669 93 R N -0.785 119.370 120.500 -0.576 0.000 2.664 93 R HA 0.642 4.979 4.340 -0.006 0.000 0.286 93 R C -1.564 174.116 176.300 -1.033 0.000 0.967 93 R CA -0.353 55.412 56.100 -0.559 0.000 0.933 93 R CB 1.819 31.928 30.300 -0.317 0.000 1.146 93 R HN 0.310 nan 8.270 nan 0.000 0.468 94 F N 0.106 119.742 119.950 -0.523 0.000 2.593 94 F HA 0.531 5.054 4.527 -0.006 0.000 0.320 94 F C 0.302 175.728 175.800 -0.623 0.000 1.060 94 F CA -1.109 56.538 58.000 -0.588 0.000 0.940 94 F CB 1.370 39.950 39.000 -0.700 0.000 1.268 94 F HN 0.022 nan 8.300 nan 0.000 0.475 95 R N 1.506 121.864 120.500 -0.235 0.000 2.393 95 R HA 0.821 5.158 4.340 -0.006 0.000 0.315 95 R C -1.054 175.107 176.300 -0.231 0.000 0.952 95 R CA -0.581 55.373 56.100 -0.243 0.000 0.842 95 R CB 1.341 31.538 30.300 -0.172 0.000 1.163 95 R HN 0.864 nan 8.270 nan 0.000 0.450 96 A N 3.183 125.775 122.820 -0.380 0.000 2.322 96 A HA 0.591 4.907 4.320 -0.006 0.000 0.327 96 A C -0.542 176.815 177.584 -0.378 0.000 1.134 96 A CA -0.604 51.203 52.037 -0.383 0.000 0.831 96 A CB 1.231 19.906 19.000 -0.542 0.000 1.288 96 A HN 0.668 nan 8.150 nan 0.000 0.472 97 N N 0.976 119.586 118.700 -0.150 0.000 2.827 97 N HA 0.246 4.982 4.740 -0.006 0.000 0.240 97 N C -1.611 174.046 175.510 0.244 0.000 1.352 97 N CA -0.065 53.005 53.050 0.033 0.000 0.760 97 N CB 1.120 39.648 38.487 0.068 0.000 1.426 97 N HN 0.321 nan 8.380 nan 0.000 0.561 98 V N 3.221 123.249 119.914 0.191 0.000 2.732 98 V HA 0.646 4.762 4.120 -0.006 0.000 0.297 98 V C -0.018 176.204 176.094 0.213 0.000 1.060 98 V CA -0.097 62.275 62.300 0.121 0.000 1.038 98 V CB 0.346 32.245 31.823 0.126 0.000 1.003 98 V HN 0.428 nan 8.190 nan 0.000 0.481 99 F N 0.650 120.621 119.950 0.035 0.000 2.693 99 F HA 0.550 5.073 4.527 -0.005 0.000 0.309 99 F C -1.162 174.688 175.800 0.085 0.000 1.129 99 F CA -1.812 56.190 58.000 0.003 0.000 0.948 99 F CB 1.070 40.093 39.000 0.039 0.000 1.315 99 F HN 0.346 nan 8.300 nan 0.000 0.447 100 Y N 2.507 122.922 120.300 0.192 0.000 2.531 100 Y HA 0.117 4.663 4.550 -0.006 0.000 0.347 100 Y C 1.404 177.426 175.900 0.203 0.000 1.024 100 Y CA -0.192 57.971 58.100 0.104 0.000 1.306 100 Y CB 1.209 39.728 38.460 0.098 0.000 1.149 100 Y HN 0.829 nan 8.280 nan 0.000 0.527 101 Q N 3.820 123.795 119.800 0.293 0.000 1.994 101 Q HA -0.018 4.319 4.340 -0.006 0.000 0.197 101 Q C 0.888 177.009 176.000 0.200 0.000 0.981 101 Q CA 0.619 56.612 55.803 0.317 0.000 0.838 101 Q CB 0.263 29.121 28.738 0.199 0.000 0.904 101 Q HN 0.703 nan 8.270 nan 0.000 0.460 102 R N -0.986 119.581 120.500 0.112 0.000 2.782 102 R HA 0.278 4.614 4.340 -0.006 0.000 0.293 102 R C -0.551 175.760 176.300 0.018 0.000 1.333 102 R CA 0.627 56.768 56.100 0.068 0.000 1.479 102 R CB 0.307 30.644 30.300 0.061 0.000 1.306 102 R HN 0.583 nan 8.270 nan 0.000 0.654 103 G N -0.042 108.755 108.800 -0.005 0.000 2.132 103 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.228 103 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.228 103 G C -0.006 174.815 174.900 -0.131 0.000 1.000 103 G CA 0.347 45.391 45.100 -0.092 0.000 0.693 103 G HN 0.533 nan 8.290 nan 0.000 0.515 104 S N -1.880 113.773 115.700 -0.079 0.000 3.576 104 S HA 0.816 5.283 4.470 -0.006 0.000 0.179 104 S C -0.194 174.430 174.600 0.040 0.000 0.977 104 S CA 1.677 59.839 58.200 -0.063 0.000 1.189 104 S CB 1.056 64.237 63.200 -0.032 0.000 1.443 104 S HN 1.780 nan 8.310 nan 0.000 0.874 105 V N -0.069 119.871 119.914 0.042 0.000 2.859 105 V HA 0.779 4.895 4.120 -0.006 0.000 0.257 105 V C -1.054 174.931 176.094 -0.182 0.000 1.691 105 V CA -0.621 61.689 62.300 0.017 0.000 0.901 105 V CB 0.559 32.407 31.823 0.043 0.000 1.246 105 V HN 0.953 nan 8.190 nan 0.000 0.466 106 A N 2.635 125.154 122.820 -0.502 0.000 2.449 106 A HA 1.109 5.426 4.320 -0.006 0.000 0.302 106 A C -0.231 176.882 177.584 -0.786 0.000 1.048 106 A CA -0.211 51.445 52.037 -0.636 0.000 0.708 106 A CB 1.983 20.551 19.000 -0.720 0.000 1.274 106 A HN 2.642 nan 8.150 nan 0.000 0.410 107 A N 0.480 123.132 122.820 -0.281 0.000 2.413 107 A HA 0.906 5.223 4.320 -0.006 0.000 0.307 107 A C -0.262 177.371 177.584 0.083 0.000 1.087 107 A CA -0.076 51.916 52.037 -0.076 0.000 0.750 107 A CB 1.591 20.569 19.000 -0.036 0.000 1.296 107 A HN 2.421 nan 8.150 nan 0.000 0.423 108 A N 2.424 125.309 122.820 0.108 0.000 2.702 108 A HA 0.583 4.900 4.320 -0.006 0.000 0.305 108 A C -0.735 176.775 177.584 -0.124 0.000 1.213 108 A CA -0.310 51.702 52.037 -0.043 0.000 0.745 108 A CB -0.040 19.052 19.000 0.153 0.000 1.161 108 A HN 0.725 nan 8.150 nan 0.000 0.445 109 L N 2.352 123.481 121.223 -0.158 0.000 2.305 109 L HA 0.485 4.822 4.340 -0.006 0.000 0.281 109 L C 1.052 177.859 176.870 -0.105 0.000 1.085 109 L CA -0.423 54.361 54.840 -0.093 0.000 0.813 109 L CB 0.992 43.025 42.059 -0.043 0.000 1.157 109 L HN 0.838 nan 8.230 nan 0.000 0.436 110 R N 1.509 121.976 120.500 -0.056 0.000 2.722 110 R HA 0.556 4.892 4.340 -0.006 0.000 0.210 110 R C -0.488 175.844 176.300 0.053 0.000 1.453 110 R CA -0.377 55.699 56.100 -0.040 0.000 0.964 110 R CB 1.466 31.721 30.300 -0.074 0.000 2.311 110 R HN 0.623 nan 8.270 nan 0.000 0.517 111 S N -0.146 115.526 115.700 -0.047 0.000 2.536 111 S HA 0.469 4.936 4.470 -0.006 0.000 0.271 111 S C -1.468 172.973 174.600 -0.265 0.000 1.134 111 S CA -0.774 57.342 58.200 -0.140 0.000 0.897 111 S CB 1.095 64.249 63.200 -0.076 0.000 1.094 111 S HN 0.371 nan 8.310 nan 0.000 0.473 112 L N 4.101 125.074 121.223 -0.417 0.000 2.313 112 L HA 0.503 4.839 4.340 -0.006 0.000 0.283 112 L C -2.311 174.343 176.870 -0.361 0.000 1.013 112 L CA -2.341 52.271 54.840 -0.381 0.000 0.816 112 L CB 1.841 43.675 42.059 -0.374 0.000 1.236 112 L HN 0.520 nan 8.230 nan 0.000 0.419 113 P HA 0.001 nan 4.420 nan 0.000 0.258 113 P C 0.181 177.394 177.300 -0.144 0.000 1.187 113 P CA 0.126 63.074 63.100 -0.254 0.000 0.767 113 P CB 0.971 32.419 31.700 -0.421 0.000 0.770 114 A N 3.456 126.211 122.820 -0.108 0.000 2.072 114 A HA -0.043 4.273 4.320 -0.006 0.000 0.216 114 A C 0.885 178.451 177.584 -0.031 0.000 1.156 114 A CA 0.923 52.910 52.037 -0.084 0.000 0.701 114 A CB -0.217 18.729 19.000 -0.090 0.000 0.816 114 A HN 0.568 nan 8.150 nan 0.000 0.458 115 E N -0.457 119.749 120.200 0.011 0.000 2.266 115 E HA 0.566 4.913 4.350 -0.006 0.000 0.268 115 E C -1.552 175.053 176.600 0.008 0.000 0.879 115 E CA -0.708 55.693 56.400 0.001 0.000 0.762 115 E CB 1.382 31.075 29.700 -0.012 0.000 1.199 115 E HN 0.276 nan 8.360 nan 0.000 0.422 116 I N 4.971 125.465 120.570 -0.126 0.000 2.342 116 I HA 0.267 4.434 4.170 -0.006 0.000 0.291 116 I C -2.022 173.977 176.117 -0.197 0.000 1.010 116 I CA -2.088 59.017 61.300 -0.325 0.000 1.308 116 I CB 1.239 38.983 38.000 -0.425 0.000 1.400 116 I HN 0.396 nan 8.210 nan 0.000 0.488 117 P HA 0.059 nan 4.420 nan 0.000 0.268 117 P C -0.675 176.582 177.300 -0.071 0.000 1.205 117 P CA -0.282 62.754 63.100 -0.106 0.000 0.771 117 P CB 0.429 32.069 31.700 -0.101 0.000 0.858 118 E N 1.846 122.029 120.200 -0.029 0.000 2.265 118 E HA -0.029 4.317 4.350 -0.006 0.000 0.272 118 E C 0.630 177.253 176.600 0.037 0.000 1.067 118 E CA -0.058 56.356 56.400 0.023 0.000 0.900 118 E CB 0.055 29.771 29.700 0.027 0.000 1.017 118 E HN 0.457 nan 8.360 nan 0.000 0.431 119 F N 5.755 125.665 119.950 -0.065 0.000 2.158 119 F HA -0.377 4.147 4.527 -0.006 0.000 0.299 119 F C 1.965 177.723 175.800 -0.070 0.000 1.060 119 F CA 2.318 60.266 58.000 -0.086 0.000 1.284 119 F CB 0.024 38.944 39.000 -0.133 0.000 1.035 119 F HN 0.452 nan 8.300 nan 0.000 0.496 120 K N 0.462 120.884 120.400 0.036 0.000 2.026 120 K HA -0.197 4.120 4.320 -0.006 0.000 0.208 120 K C 1.849 178.368 176.600 -0.135 0.000 1.048 120 K CA 1.947 58.213 56.287 -0.034 0.000 0.929 120 K CB -0.693 31.832 32.500 0.043 0.000 0.713 120 K HN 0.234 nan 8.250 nan 0.000 0.439 121 K N 0.438 120.779 120.400 -0.098 0.000 2.211 121 K HA -0.112 4.204 4.320 -0.006 0.000 0.204 121 K C 1.930 178.452 176.600 -0.129 0.000 1.047 121 K CA 0.985 57.218 56.287 -0.090 0.000 0.935 121 K CB -0.284 32.180 32.500 -0.060 0.000 0.728 121 K HN 0.002 nan 8.250 nan 0.000 0.452 122 L N -0.396 120.698 121.223 -0.215 0.000 1.932 122 L HA -0.191 4.146 4.340 -0.006 0.000 0.217 122 L C 1.956 178.718 176.870 -0.180 0.000 1.077 122 L CA 2.674 57.376 54.840 -0.229 0.000 0.765 122 L CB -0.890 40.930 42.059 -0.398 0.000 0.888 122 L HN 0.519 nan 8.230 nan 0.000 0.433 123 G N -4.102 104.549 108.800 -0.248 0.000 3.302 123 G HA2 -0.086 3.871 3.960 -0.006 0.000 0.216 123 G HA3 -0.086 3.871 3.960 -0.006 0.000 0.216 123 G C 0.011 174.882 174.900 -0.049 0.000 1.008 123 G CA -0.227 44.813 45.100 -0.100 0.000 0.852 123 G HN 0.070 nan 8.290 nan 0.000 0.485 124 L N 2.847 123.951 121.223 -0.198 0.000 2.517 124 L HA 0.222 4.559 4.340 -0.006 0.000 0.294 124 L C -0.774 176.067 176.870 -0.049 0.000 1.264 124 L CA -0.295 54.440 54.840 -0.175 0.000 0.839 124 L CB -0.912 40.980 42.059 -0.277 0.000 1.098 124 L HN 0.209 nan 8.230 nan 0.000 0.525 125 P HA 0.078 nan 4.420 nan 0.000 0.282 125 P C -0.388 177.013 177.300 0.169 0.000 1.286 125 P CA -0.321 62.838 63.100 0.100 0.000 0.777 125 P CB 0.664 32.410 31.700 0.076 0.000 1.184 126 D N -1.039 119.427 120.400 0.110 0.000 2.336 126 D HA 0.031 4.668 4.640 -0.006 0.000 0.228 126 D C 1.321 177.615 176.300 -0.011 0.000 1.120 126 D CA 0.308 54.350 54.000 0.070 0.000 0.839 126 D CB -0.019 40.806 40.800 0.041 0.000 0.932 126 D HN 0.168 nan 8.370 nan 0.000 0.509 127 K N 0.149 120.553 120.400 0.007 0.000 2.168 127 K HA 0.060 4.376 4.320 -0.006 0.000 0.201 127 K C 1.922 178.481 176.600 -0.069 0.000 1.049 127 K CA 0.252 56.522 56.287 -0.028 0.000 0.974 127 K CB -0.108 32.386 32.500 -0.010 0.000 0.792 127 K HN 0.001 nan 8.250 nan 0.000 0.463 128 V N 2.273 122.167 119.914 -0.033 0.000 2.324 128 V HA -0.237 3.879 4.120 -0.006 0.000 0.250 128 V C 2.291 178.227 176.094 -0.264 0.000 1.060 128 V CA 1.483 63.752 62.300 -0.052 0.000 1.042 128 V CB -0.493 31.426 31.823 0.160 0.000 0.650 128 V HN 0.255 nan 8.190 nan 0.000 0.450 129 L N -0.155 120.720 121.223 -0.579 0.000 2.642 129 L HA -0.142 4.194 4.340 -0.006 0.000 0.236 129 L C 2.301 178.816 176.870 -0.591 0.000 1.169 129 L CA 1.095 55.369 54.840 -0.943 0.000 0.851 129 L CB -0.374 40.875 42.059 -1.350 0.000 0.968 129 L HN 0.503 nan 8.230 nan 0.000 0.453 130 E N -0.179 119.844 120.200 -0.296 0.000 2.307 130 E HA -0.043 4.303 4.350 -0.006 0.000 0.195 130 E C 2.279 178.853 176.600 -0.043 0.000 0.975 130 E CA -0.032 56.293 56.400 -0.125 0.000 0.878 130 E CB 0.305 29.975 29.700 -0.049 0.000 0.845 130 E HN 0.426 nan 8.360 nan 0.000 0.488 131 L N 0.527 121.707 121.223 -0.071 0.000 2.012 131 L HA -0.269 4.067 4.340 -0.006 0.000 0.210 131 L C 2.534 179.419 176.870 0.025 0.000 1.073 131 L CA 1.198 56.017 54.840 -0.034 0.000 0.748 131 L CB -0.605 41.419 42.059 -0.060 0.000 0.891 131 L HN 0.395 nan 8.230 nan 0.000 0.431 132 C N -1.267 118.065 119.300 0.052 0.000 2.403 132 C HA -0.212 4.245 4.460 -0.006 0.000 0.282 132 C C 2.393 177.534 174.990 0.252 0.000 1.297 132 C CA 0.612 59.750 59.018 0.201 0.000 1.785 132 C CB -1.651 26.206 27.740 0.194 0.000 1.963 132 C HN 0.497 nan 8.230 nan 0.000 0.507 133 H N -0.551 118.588 119.070 0.115 0.000 2.547 133 H HA 0.058 4.610 4.556 -0.006 0.000 0.266 133 H C 1.323 176.694 175.328 0.071 0.000 0.988 133 H CA -0.435 55.666 56.048 0.089 0.000 1.147 133 H CB 0.230 30.035 29.762 0.073 0.000 1.365 133 H HN 0.343 nan 8.280 nan 0.000 0.589 134 R N 1.222 121.823 120.500 0.168 0.000 3.064 134 R HA -0.015 4.321 4.340 -0.006 0.000 0.280 134 R C 1.501 177.862 176.300 0.102 0.000 1.182 134 R CA 0.267 56.420 56.100 0.089 0.000 1.155 134 R CB 0.322 30.639 30.300 0.028 0.000 1.112 134 R HN 0.342 nan 8.270 nan 0.000 0.564 135 K N -0.306 120.124 120.400 0.050 0.000 2.435 135 K HA 0.211 4.528 4.320 -0.006 0.000 0.199 135 K C 0.748 177.354 176.600 0.010 0.000 1.153 135 K CA 0.484 56.795 56.287 0.041 0.000 0.974 135 K CB 0.569 33.076 32.500 0.012 0.000 0.997 135 K HN 0.660 nan 8.250 nan 0.000 0.547 136 M N -1.863 117.734 119.600 -0.006 0.000 2.529 136 M HA 0.596 5.072 4.480 -0.006 0.000 0.291 136 M C -1.069 175.211 176.300 -0.034 0.000 1.093 136 M CA -0.487 54.801 55.300 -0.021 0.000 0.890 136 M CB 1.993 34.562 32.600 -0.051 0.000 1.794 136 M HN 0.070 nan 8.290 nan 0.000 0.524 137 G N 1.274 110.053 108.800 -0.035 0.000 2.345 137 G HA2 0.387 4.344 3.960 -0.006 0.000 0.285 137 G HA3 0.387 4.344 3.960 -0.006 0.000 0.285 137 G C -2.588 172.274 174.900 -0.063 0.000 1.297 137 G CA -0.932 44.139 45.100 -0.048 0.000 0.875 137 G HN 0.968 nan 8.290 nan 0.000 0.506 138 L N 1.367 122.547 121.223 -0.071 0.000 2.408 138 L HA 0.561 4.898 4.340 -0.006 0.000 0.257 138 L C -0.352 176.450 176.870 -0.115 0.000 1.053 138 L CA -0.741 54.056 54.840 -0.071 0.000 0.922 138 L CB 0.259 42.306 42.059 -0.019 0.000 1.261 138 L HN 0.436 nan 8.230 nan 0.000 0.458 139 I N 4.563 124.985 120.570 -0.246 0.000 2.436 139 I HA 0.139 4.306 4.170 -0.006 0.000 0.289 139 I C -0.241 175.818 176.117 -0.096 0.000 1.083 139 I CA 0.125 61.263 61.300 -0.269 0.000 1.372 139 I CB 0.733 38.342 38.000 -0.653 0.000 1.408 139 I HN 0.421 nan 8.210 nan 0.000 0.516 140 L N 7.346 128.560 121.223 -0.015 0.000 2.329 140 L HA 0.587 4.924 4.340 -0.006 0.000 0.279 140 L C -0.651 176.272 176.870 0.087 0.000 1.014 140 L CA -0.840 54.037 54.840 0.061 0.000 0.814 140 L CB 2.091 44.179 42.059 0.049 0.000 1.257 140 L HN 0.240 nan 8.230 nan 0.000 0.424 141 V N 1.473 121.471 119.914 0.140 0.000 2.443 141 V HA 0.506 4.623 4.120 -0.006 0.000 0.293 141 V C -0.081 176.100 176.094 0.144 0.000 1.021 141 V CA -0.431 61.953 62.300 0.140 0.000 0.848 141 V CB 1.912 33.845 31.823 0.184 0.000 0.998 141 V HN 0.901 nan 8.190 nan 0.000 0.424 142 T N 1.200 115.823 114.554 0.116 0.000 2.907 142 T HA 0.985 5.331 4.350 -0.006 0.000 0.292 142 T C -0.157 174.605 174.700 0.103 0.000 1.043 142 T CA -0.288 61.887 62.100 0.125 0.000 1.003 142 T CB 2.313 71.243 68.868 0.104 0.000 1.084 142 T HN 1.391 nan 8.240 nan 0.000 0.483 143 G N 1.220 110.080 108.800 0.100 0.000 2.316 143 G HA2 0.535 4.492 3.960 -0.006 0.000 0.296 143 G HA3 0.535 4.492 3.960 -0.006 0.000 0.296 143 G C -3.481 171.380 174.900 -0.065 0.000 1.399 143 G CA -0.977 44.145 45.100 0.036 0.000 0.833 143 G HN 0.712 nan 8.290 nan 0.000 0.565 144 P HA 0.239 nan 4.420 nan 0.000 0.271 144 P C 0.445 177.594 177.300 -0.251 0.000 1.216 144 P CA 0.207 63.179 63.100 -0.213 0.000 0.776 144 P CB 0.387 32.021 31.700 -0.110 0.000 0.881 145 T N 0.336 114.641 114.554 -0.415 0.000 2.778 145 T HA 0.314 4.660 4.350 -0.006 0.000 0.282 145 T C 1.181 175.824 174.700 -0.095 0.000 0.983 145 T CA 0.750 62.718 62.100 -0.221 0.000 1.193 145 T CB -0.994 67.787 68.868 -0.145 0.000 0.938 145 T HN 0.873 nan 8.240 nan 0.000 0.523 146 G N 2.175 110.951 108.800 -0.040 0.000 2.455 146 G HA2 -0.034 3.923 3.960 -0.006 0.000 0.169 146 G HA3 -0.034 3.923 3.960 -0.006 0.000 0.169 146 G C 0.274 175.166 174.900 -0.013 0.000 1.074 146 G CA -0.151 44.936 45.100 -0.022 0.000 0.796 146 G HN 1.389 nan 8.290 nan 0.000 0.489 147 S N -1.440 114.264 115.700 0.006 0.000 3.031 147 S HA 0.524 4.991 4.470 -0.006 0.000 0.253 147 S C 1.650 176.275 174.600 0.042 0.000 0.996 147 S CA 0.958 59.170 58.200 0.019 0.000 1.098 147 S CB 0.827 64.037 63.200 0.016 0.000 1.042 147 S HN 2.278 nan 8.310 nan 0.000 0.593 148 G N 2.318 111.148 108.800 0.050 0.000 2.176 148 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.253 148 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.253 148 G C 0.884 175.837 174.900 0.088 0.000 0.979 148 G CA 0.477 45.615 45.100 0.062 0.000 0.641 148 G HN 0.496 nan 8.290 nan 0.000 0.530 149 K N 0.626 121.089 120.400 0.106 0.000 2.000 149 K HA -0.148 4.168 4.320 -0.006 0.000 0.218 149 K C 2.681 179.382 176.600 0.169 0.000 1.053 149 K CA 1.925 58.298 56.287 0.144 0.000 0.946 149 K CB -0.500 32.104 32.500 0.174 0.000 0.723 149 K HN 0.348 nan 8.250 nan 0.000 0.446 150 S N 0.578 116.393 115.700 0.191 0.000 2.359 150 S HA -0.180 4.287 4.470 -0.006 0.000 0.222 150 S C 2.152 176.898 174.600 0.243 0.000 1.038 150 S CA 2.125 60.472 58.200 0.246 0.000 1.051 150 S CB -0.578 62.759 63.200 0.228 0.000 0.944 150 S HN 0.403 nan 8.310 nan 0.000 0.433 151 T N 1.692 116.391 114.554 0.242 0.000 2.652 151 T HA -0.121 4.226 4.350 -0.006 0.000 0.267 151 T C 2.064 176.753 174.700 -0.019 0.000 1.039 151 T CA 1.824 63.984 62.100 0.100 0.000 1.153 151 T CB -0.983 67.945 68.868 0.100 0.000 0.863 151 T HN 0.413 nan 8.240 nan 0.000 0.428 152 T N 2.345 116.916 114.554 0.028 0.000 2.737 152 T HA -0.077 4.269 4.350 -0.006 0.000 0.269 152 T C 1.902 176.626 174.700 0.040 0.000 1.040 152 T CA 0.881 62.998 62.100 0.028 0.000 1.142 152 T CB -0.324 68.576 68.868 0.053 0.000 0.861 152 T HN 0.201 nan 8.240 nan 0.000 0.456 153 I N 1.327 121.910 120.570 0.022 0.000 2.233 153 I HA -0.033 4.133 4.170 -0.006 0.000 0.243 153 I C 2.912 178.906 176.117 -0.204 0.000 1.093 153 I CA 1.054 62.298 61.300 -0.093 0.000 1.380 153 I CB -1.592 36.320 38.000 -0.146 0.000 1.067 153 I HN 0.183 nan 8.210 nan 0.000 0.413 154 A N 0.082 122.812 122.820 -0.149 0.000 2.070 154 A HA -0.127 4.190 4.320 -0.006 0.000 0.220 154 A C 2.538 180.042 177.584 -0.133 0.000 1.159 154 A CA 1.740 53.685 52.037 -0.153 0.000 0.656 154 A CB -0.522 18.200 19.000 -0.465 0.000 0.800 154 A HN 0.404 nan 8.150 nan 0.000 0.453 155 S N -0.802 114.831 115.700 -0.112 0.000 2.395 155 S HA -0.017 4.449 4.470 -0.006 0.000 0.225 155 S C 1.971 176.611 174.600 0.068 0.000 1.027 155 S CA 1.393 59.593 58.200 -0.001 0.000 0.965 155 S CB -0.266 62.982 63.200 0.079 0.000 0.812 155 S HN 0.603 nan 8.310 nan 0.000 0.482 156 M N 0.699 120.316 119.600 0.028 0.000 2.160 156 M HA 0.026 4.503 4.480 -0.006 0.000 0.264 156 M C 1.642 177.895 176.300 -0.079 0.000 1.073 156 M CA 1.083 56.387 55.300 0.008 0.000 1.142 156 M CB -0.323 32.325 32.600 0.081 0.000 1.358 156 M HN 0.224 nan 8.290 nan 0.000 0.422 157 I N 0.125 120.534 120.570 -0.268 0.000 2.394 157 I HA -0.245 3.921 4.170 -0.006 0.000 0.251 157 I C 1.711 177.739 176.117 -0.148 0.000 1.136 157 I CA 1.599 62.680 61.300 -0.365 0.000 1.425 157 I CB -1.307 36.350 38.000 -0.571 0.000 1.079 157 I HN 0.311 nan 8.210 nan 0.000 0.425 158 D N -0.094 120.322 120.400 0.027 0.000 2.234 158 D HA -0.212 4.425 4.640 -0.006 0.000 0.205 158 D C 2.153 178.473 176.300 0.035 0.000 0.962 158 D CA 0.531 54.580 54.000 0.082 0.000 0.855 158 D CB -0.043 40.822 40.800 0.108 0.000 0.951 158 D HN 0.311 nan 8.370 nan 0.000 0.500 159 Y N 0.786 121.034 120.300 -0.086 0.000 2.242 159 Y HA -0.059 4.487 4.550 -0.006 0.000 0.291 159 Y C 1.736 177.566 175.900 -0.115 0.000 1.137 159 Y CA 1.375 59.406 58.100 -0.114 0.000 1.181 159 Y CB -0.207 38.137 38.460 -0.194 0.000 0.989 159 Y HN 0.002 nan 8.280 nan 0.000 0.527 160 I N 0.354 120.836 120.570 -0.147 0.000 2.133 160 I HA -0.321 3.846 4.170 -0.006 0.000 0.238 160 I C 2.264 178.220 176.117 -0.268 0.000 1.074 160 I CA 1.793 62.952 61.300 -0.236 0.000 1.342 160 I CB -0.769 37.161 38.000 -0.117 0.000 1.053 160 I HN 0.209 nan 8.210 nan 0.000 0.404 161 N N 0.931 119.525 118.700 -0.177 0.000 2.322 161 N HA -0.241 4.496 4.740 -0.006 0.000 0.189 161 N C 1.744 177.180 175.510 -0.123 0.000 1.012 161 N CA 1.608 54.580 53.050 -0.129 0.000 0.880 161 N CB 0.000 38.440 38.487 -0.080 0.000 0.967 161 N HN 0.465 nan 8.380 nan 0.000 0.439 162 Q N -1.832 117.867 119.800 -0.168 0.000 2.226 162 Q HA 0.042 4.378 4.340 -0.006 0.000 0.199 162 Q C 1.621 177.496 176.000 -0.207 0.000 0.945 162 Q CA 1.512 57.219 55.803 -0.159 0.000 0.861 162 Q CB 0.148 28.799 28.738 -0.144 0.000 0.953 162 Q HN 0.581 nan 8.270 nan 0.000 0.490 163 T N -1.808 112.552 114.554 -0.322 0.000 3.044 163 T HA 0.173 4.520 4.350 -0.006 0.000 0.250 163 T C 0.532 175.065 174.700 -0.278 0.000 1.081 163 T CA -0.196 61.728 62.100 -0.293 0.000 1.040 163 T CB 0.380 69.028 68.868 -0.367 0.000 0.962 163 T HN -0.177 nan 8.240 nan 0.000 0.506 164 K N 1.193 121.380 120.400 -0.355 0.000 2.281 164 K HA 0.582 4.899 4.320 -0.006 0.000 0.242 164 K C -0.777 175.642 176.600 -0.302 0.000 0.971 164 K CA -0.729 55.284 56.287 -0.456 0.000 0.834 164 K CB 1.985 33.874 32.500 -1.018 0.000 1.181 164 K HN -0.087 nan 8.250 nan 0.000 0.435 165 S N 2.070 117.694 115.700 -0.125 0.000 3.315 165 S HA 0.312 4.778 4.470 -0.006 0.000 0.195 165 S C -0.914 173.859 174.600 0.288 0.000 1.394 165 S CA -0.463 57.769 58.200 0.053 0.000 0.983 165 S CB -0.439 62.794 63.200 0.055 0.000 1.370 165 S HN 0.252 nan 8.310 nan 0.000 0.491 166 Y N 0.810 121.122 120.300 0.019 0.000 2.621 166 Y HA 0.391 4.937 4.550 -0.006 0.000 0.334 166 Y C 0.522 176.476 175.900 0.090 0.000 1.074 166 Y CA -2.056 56.069 58.100 0.042 0.000 1.149 166 Y CB 0.596 39.065 38.460 0.015 0.000 1.302 166 Y HN 0.399 nan 8.280 nan 0.000 0.501 167 H N 2.451 121.605 119.070 0.141 0.000 2.661 167 H HA 0.516 5.068 4.556 -0.006 0.000 0.290 167 H C -1.285 174.068 175.328 0.041 0.000 1.082 167 H CA -0.330 55.757 56.048 0.064 0.000 1.234 167 H CB 0.066 29.840 29.762 0.020 0.000 1.387 167 H HN 0.507 nan 8.280 nan 0.000 0.476 168 I N 6.675 127.256 120.570 0.019 0.000 2.353 168 I HA 0.207 4.373 4.170 -0.006 0.000 0.293 168 I C -0.122 175.868 176.117 -0.211 0.000 0.992 168 I CA -0.636 60.578 61.300 -0.143 0.000 1.268 168 I CB 1.774 39.689 38.000 -0.141 0.000 1.387 168 I HN 0.553 nan 8.210 nan 0.000 0.478 169 I N 5.976 126.389 120.570 -0.261 0.000 2.389 169 I HA 0.354 4.520 4.170 -0.006 0.000 0.288 169 I C -0.222 175.863 176.117 -0.053 0.000 0.999 169 I CA -0.075 61.126 61.300 -0.164 0.000 1.129 169 I CB 1.514 39.370 38.000 -0.240 0.000 1.288 169 I HN 0.661 nan 8.210 nan 0.000 0.444 170 T N 5.392 119.946 114.554 0.000 0.000 2.807 170 T HA 0.607 4.954 4.350 -0.006 0.000 0.279 170 T C -0.469 174.235 174.700 0.006 0.000 0.993 170 T CA -0.622 61.554 62.100 0.127 0.000 0.970 170 T CB 1.292 70.338 68.868 0.297 0.000 0.950 170 T HN 0.369 nan 8.240 nan 0.000 0.441 171 I N 2.935 123.417 120.570 -0.146 0.000 2.337 171 I HA 0.382 4.548 4.170 -0.006 0.000 0.285 171 I C 0.336 176.145 176.117 -0.514 0.000 1.041 171 I CA -0.554 60.547 61.300 -0.331 0.000 1.199 171 I CB 0.708 38.456 38.000 -0.420 0.000 1.370 171 I HN 0.652 nan 8.210 nan 0.000 0.470 172 E N 4.086 124.096 120.200 -0.318 0.000 2.249 172 E HA 0.485 4.831 4.350 -0.006 0.000 0.263 172 E C -1.080 175.400 176.600 -0.199 0.000 0.950 172 E CA -0.805 55.451 56.400 -0.239 0.000 0.827 172 E CB 2.332 32.036 29.700 0.007 0.000 1.220 172 E HN 0.398 nan 8.360 nan 0.000 0.411 173 D N 1.795 122.167 120.400 -0.046 0.000 2.445 173 D HA 0.199 4.835 4.640 -0.006 0.000 0.236 173 D C -2.640 173.709 176.300 0.082 0.000 1.315 173 D CA -1.214 52.823 54.000 0.061 0.000 0.924 173 D CB 0.768 41.703 40.800 0.226 0.000 1.447 173 D HN 0.121 nan 8.370 nan 0.000 0.532 174 P HA 0.484 nan 4.420 nan 0.000 0.285 174 P C 0.085 177.393 177.300 0.014 0.000 1.280 174 P CA -0.752 62.359 63.100 0.018 0.000 0.862 174 P CB 1.394 33.093 31.700 -0.002 0.000 1.153 175 I N 1.610 122.188 120.570 0.013 0.000 2.691 175 I HA -0.102 4.065 4.170 -0.006 0.000 0.288 175 I C 1.832 177.937 176.117 -0.021 0.000 1.143 175 I CA 0.422 61.741 61.300 0.033 0.000 1.364 175 I CB -0.201 37.823 38.000 0.041 0.000 1.435 175 I HN 0.508 nan 8.210 nan 0.000 0.551 176 E N 5.804 125.993 120.200 -0.018 0.000 2.004 176 E HA -0.075 4.272 4.350 -0.006 0.000 0.193 176 E C -0.303 176.140 176.600 -0.261 0.000 0.985 176 E CA 1.396 57.699 56.400 -0.161 0.000 0.832 176 E CB 0.110 29.723 29.700 -0.145 0.000 0.787 176 E HN 0.430 nan 8.360 nan 0.000 0.466 177 Y N -0.475 119.739 120.300 -0.145 0.000 2.335 177 Y HA 0.402 4.949 4.550 -0.006 0.000 0.323 177 Y C -0.049 175.604 175.900 -0.412 0.000 1.224 177 Y CA -0.807 57.103 58.100 -0.316 0.000 1.241 177 Y CB 1.297 39.487 38.460 -0.450 0.000 1.235 177 Y HN -0.114 nan 8.280 nan 0.000 0.492 178 V N 2.996 122.746 119.914 -0.273 0.000 2.881 178 V HA 0.454 4.571 4.120 -0.006 0.000 0.316 178 V C -0.958 174.896 176.094 -0.400 0.000 1.070 178 V CA -1.103 61.065 62.300 -0.220 0.000 0.976 178 V CB 1.615 33.385 31.823 -0.089 0.000 1.038 178 V HN 0.469 nan 8.190 nan 0.000 0.446 179 F N 1.479 121.395 119.950 -0.057 0.000 2.529 179 F HA 0.537 5.060 4.527 -0.006 0.000 0.320 179 F C 0.251 175.959 175.800 -0.153 0.000 1.118 179 F CA -0.900 57.041 58.000 -0.097 0.000 0.915 179 F CB 1.599 40.532 39.000 -0.110 0.000 1.161 179 F HN 0.202 nan 8.300 nan 0.000 0.445 180 K N 2.634 123.074 120.400 0.067 0.000 2.276 180 K HA 0.204 4.521 4.320 -0.006 0.000 0.283 180 K C -0.411 176.192 176.600 0.005 0.000 1.044 180 K CA -0.653 55.638 56.287 0.008 0.000 0.944 180 K CB 0.455 32.973 32.500 0.031 0.000 1.012 180 K HN 0.583 nan 8.250 nan 0.000 0.472 181 H N 3.456 122.562 119.070 0.061 0.000 3.091 181 H HA -0.015 4.538 4.556 -0.006 0.000 0.289 181 H C 0.190 175.532 175.328 0.023 0.000 0.995 181 H CA 0.665 56.736 56.048 0.039 0.000 1.461 181 H CB 0.848 30.627 29.762 0.028 0.000 1.510 181 H HN 0.466 nan 8.280 nan 0.000 0.546 182 K N 2.143 122.612 120.400 0.116 0.000 4.501 182 K HA 0.139 4.456 4.320 -0.006 0.000 0.199 182 K C 1.522 178.143 176.600 0.035 0.000 1.152 182 K CA -0.381 55.940 56.287 0.056 0.000 1.896 182 K CB 0.310 32.821 32.500 0.018 0.000 2.663 182 K HN 0.239 nan 8.250 nan 0.000 0.544 183 K N 0.837 121.236 120.400 -0.002 0.000 2.444 183 K HA 0.094 4.411 4.320 -0.006 0.000 0.193 183 K C -0.611 175.991 176.600 0.003 0.000 1.024 183 K CA 0.150 56.427 56.287 -0.016 0.000 1.077 183 K CB 0.285 32.751 32.500 -0.058 0.000 0.833 183 K HN 0.386 nan 8.250 nan 0.000 0.517 184 S N -0.894 114.826 115.700 0.033 0.000 2.618 184 S HA 0.368 4.834 4.470 -0.006 0.000 0.277 184 S C -0.796 173.894 174.600 0.150 0.000 1.138 184 S CA -1.120 57.127 58.200 0.078 0.000 0.844 184 S CB 1.335 64.573 63.200 0.064 0.000 1.127 184 S HN 0.173 nan 8.310 nan 0.000 0.474 185 I N 2.717 123.400 120.570 0.188 0.000 2.297 185 I HA 0.546 4.712 4.170 -0.006 0.000 0.291 185 I C -1.265 175.025 176.117 0.288 0.000 1.033 185 I CA -0.747 60.734 61.300 0.303 0.000 1.253 185 I CB 0.511 38.583 38.000 0.119 0.000 1.396 185 I HN 0.551 nan 8.210 nan 0.000 0.476 186 V N 7.326 127.358 119.914 0.197 0.000 2.481 186 V HA 0.350 4.467 4.120 -0.006 0.000 0.286 186 V C -0.042 176.093 176.094 0.068 0.000 1.042 186 V CA -0.540 61.766 62.300 0.009 0.000 0.928 186 V CB 1.514 33.222 31.823 -0.192 0.000 0.986 186 V HN 0.739 nan 8.190 nan 0.000 0.462 187 N N 3.532 122.282 118.700 0.084 0.000 2.448 187 N HA 0.439 5.175 4.740 -0.006 0.000 0.279 187 N C -1.229 174.316 175.510 0.058 0.000 1.025 187 N CA -0.585 52.531 53.050 0.111 0.000 0.898 187 N CB 1.895 40.506 38.487 0.206 0.000 1.303 187 N HN 0.665 nan 8.380 nan 0.000 0.495 188 Q N 2.490 122.329 119.800 0.065 0.000 2.413 188 Q HA 0.309 4.646 4.340 -0.006 0.000 0.258 188 Q C -0.866 175.164 176.000 0.049 0.000 1.037 188 Q CA -0.497 55.350 55.803 0.073 0.000 0.764 188 Q CB 1.780 30.598 28.738 0.133 0.000 1.217 188 Q HN 0.313 nan 8.270 nan 0.000 0.490 189 R N 1.746 122.255 120.500 0.015 0.000 2.207 189 R HA 0.204 4.541 4.340 -0.006 0.000 0.334 189 R C -0.377 175.896 176.300 -0.044 0.000 1.013 189 R CA -0.445 55.648 56.100 -0.011 0.000 0.858 189 R CB 1.280 31.563 30.300 -0.029 0.000 1.094 189 R HN 0.472 nan 8.270 nan 0.000 0.457 190 E N 3.337 123.528 120.200 -0.015 0.000 2.105 190 E HA 0.076 4.423 4.350 -0.006 0.000 0.285 190 E C -0.473 176.110 176.600 -0.028 0.000 1.055 190 E CA -0.487 55.899 56.400 -0.022 0.000 0.843 190 E CB 0.973 30.686 29.700 0.022 0.000 1.067 190 E HN 0.280 nan 8.360 nan 0.000 0.398 191 V N 5.175 125.039 119.914 -0.082 0.000 2.420 191 V HA 0.165 4.281 4.120 -0.006 0.000 0.274 191 V C 1.313 177.435 176.094 0.047 0.000 1.003 191 V CA 1.711 63.987 62.300 -0.039 0.000 1.092 191 V CB 0.230 32.004 31.823 -0.081 0.000 1.002 191 V HN 1.066 nan 8.190 nan 0.000 0.473 192 G N 4.449 113.281 108.800 0.053 0.000 2.229 192 G HA2 -0.149 3.807 3.960 -0.006 0.000 0.189 192 G HA3 -0.149 3.807 3.960 -0.006 0.000 0.189 192 G C 0.460 175.405 174.900 0.074 0.000 1.000 192 G CA 0.305 45.447 45.100 0.070 0.000 0.663 192 G HN 0.646 nan 8.290 nan 0.000 0.493 193 E N -0.574 119.664 120.200 0.064 0.000 2.502 193 E HA 0.218 4.565 4.350 -0.006 0.000 0.206 193 E C 1.403 178.033 176.600 0.051 0.000 0.821 193 E CA 0.640 57.087 56.400 0.077 0.000 1.354 193 E CB 0.499 30.259 29.700 0.100 0.000 1.336 193 E HN 0.195 nan 8.360 nan 0.000 0.675 194 D N -0.444 119.977 120.400 0.035 0.000 2.380 194 D HA 0.132 4.768 4.640 -0.006 0.000 0.212 194 D C 0.314 176.623 176.300 0.015 0.000 1.021 194 D CA 0.860 54.874 54.000 0.023 0.000 0.884 194 D CB 1.120 41.930 40.800 0.016 0.000 1.001 194 D HN 0.160 nan 8.370 nan 0.000 0.506 195 T N -1.234 113.328 114.554 0.013 0.000 2.618 195 T HA 0.444 4.790 4.350 -0.006 0.000 0.293 195 T C -0.033 174.684 174.700 0.027 0.000 1.093 195 T CA -0.617 61.491 62.100 0.013 0.000 1.061 195 T CB 1.770 70.636 68.868 -0.003 0.000 1.498 195 T HN -0.357 nan 8.240 nan 0.000 0.494 196 K N -0.142 120.280 120.400 0.037 0.000 2.520 196 K HA 0.625 4.941 4.320 -0.006 0.000 0.206 196 K C -0.244 176.406 176.600 0.084 0.000 1.122 196 K CA -0.150 56.170 56.287 0.054 0.000 1.045 196 K CB 1.125 33.651 32.500 0.043 0.000 0.932 196 K HN 0.627 nan 8.250 nan 0.000 0.571 197 S N -1.782 113.979 115.700 0.101 0.000 2.627 197 S HA 0.335 4.801 4.470 -0.006 0.000 0.268 197 S C -0.601 174.135 174.600 0.227 0.000 1.130 197 S CA -0.699 57.617 58.200 0.193 0.000 0.819 197 S CB -0.173 63.103 63.200 0.126 0.000 1.100 197 S HN 0.037 nan 8.310 nan 0.000 0.465 198 F N 1.217 121.151 119.950 -0.027 0.000 2.456 198 F HA 0.183 4.708 4.527 -0.004 0.000 0.298 198 F C 2.360 178.145 175.800 -0.026 0.000 1.104 198 F CA 0.670 58.648 58.000 -0.038 0.000 1.435 198 F CB 0.014 38.982 39.000 -0.054 0.000 1.078 198 F HN 0.673 nan 8.300 nan 0.000 0.546 199 A N 0.700 123.628 122.820 0.180 0.000 1.844 199 A HA -0.151 4.166 4.320 -0.006 0.000 0.212 199 A C 1.426 179.047 177.584 0.062 0.000 1.221 199 A CA 1.378 53.472 52.037 0.095 0.000 0.607 199 A CB -0.851 18.188 19.000 0.064 0.000 0.878 199 A HN 0.345 nan 8.150 nan 0.000 0.451 200 D N -0.181 120.252 120.400 0.055 0.000 2.355 200 D HA 0.348 4.984 4.640 -0.006 0.000 0.253 200 D C 0.706 177.021 176.300 0.025 0.000 1.187 200 D CA 0.879 54.900 54.000 0.035 0.000 0.900 200 D CB 0.104 40.923 40.800 0.032 0.000 0.915 200 D HN 0.332 nan 8.370 nan 0.000 0.516 201 A N -0.521 122.312 122.820 0.022 0.000 2.027 201 A HA 0.255 4.572 4.320 -0.006 0.000 0.196 201 A C 1.620 179.195 177.584 -0.015 0.000 1.573 201 A CA -0.248 51.784 52.037 -0.008 0.000 1.097 201 A CB -0.277 18.697 19.000 -0.043 0.000 1.196 201 A HN 0.247 nan 8.150 nan 0.000 0.462 202 L N -0.664 120.563 121.223 0.006 0.000 2.341 202 L HA 0.140 4.477 4.340 -0.006 0.000 0.214 202 L C 2.456 179.334 176.870 0.014 0.000 1.115 202 L CA 0.627 55.471 54.840 0.007 0.000 0.820 202 L CB -0.140 41.945 42.059 0.043 0.000 0.944 202 L HN 0.435 nan 8.230 nan 0.000 0.452 203 R N -0.378 120.136 120.500 0.024 0.000 2.075 203 R HA -0.119 4.218 4.340 -0.006 0.000 0.232 203 R C 2.145 178.455 176.300 0.017 0.000 1.126 203 R CA 1.362 57.478 56.100 0.026 0.000 0.963 203 R CB -0.110 30.207 30.300 0.028 0.000 0.858 203 R HN 0.415 nan 8.270 nan 0.000 0.435 204 A N 0.331 123.157 122.820 0.010 0.000 1.970 204 A HA 0.056 4.372 4.320 -0.006 0.000 0.216 204 A C 2.235 179.816 177.584 -0.004 0.000 1.170 204 A CA 1.099 53.140 52.037 0.008 0.000 0.645 204 A CB -0.437 18.569 19.000 0.009 0.000 0.816 204 A HN 0.440 nan 8.150 nan 0.000 0.447 205 A N 0.162 122.968 122.820 -0.022 0.000 1.986 205 A HA -0.144 4.172 4.320 -0.006 0.000 0.220 205 A C 2.099 179.628 177.584 -0.090 0.000 1.171 205 A CA 1.565 53.566 52.037 -0.060 0.000 0.640 205 A CB -0.652 18.299 19.000 -0.081 0.000 0.811 205 A HN 0.497 nan 8.150 nan 0.000 0.451 206 L N -1.824 119.370 121.223 -0.048 0.000 2.079 206 L HA -0.142 4.194 4.340 -0.006 0.000 0.210 206 L C 1.420 178.295 176.870 0.008 0.000 1.081 206 L CA 1.272 56.102 54.840 -0.016 0.000 0.752 206 L CB -0.208 41.876 42.059 0.041 0.000 0.896 206 L HN 0.259 nan 8.230 nan 0.000 0.433 207 R N -0.267 120.240 120.500 0.012 0.000 3.335 207 R HA 0.145 4.482 4.340 -0.006 0.000 0.337 207 R C 0.116 176.433 176.300 0.028 0.000 1.283 207 R CA 0.090 56.206 56.100 0.026 0.000 1.246 207 R CB 0.252 30.569 30.300 0.027 0.000 1.464 207 R HN 0.191 nan 8.270 nan 0.000 0.607 208 E N -0.306 119.912 120.200 0.030 0.000 2.759 208 E HA 0.013 4.359 4.350 -0.006 0.000 0.220 208 E C -0.654 176.028 176.600 0.137 0.000 0.974 208 E CA -0.055 56.391 56.400 0.077 0.000 1.148 208 E CB 0.627 30.387 29.700 0.101 0.000 1.059 208 E HN 0.225 nan 8.360 nan 0.000 0.493 209 D N 1.362 121.810 120.400 0.079 0.000 2.945 209 D HA -0.113 4.523 4.640 -0.006 0.000 0.225 209 D C -2.461 173.912 176.300 0.122 0.000 1.158 209 D CA 0.423 54.485 54.000 0.103 0.000 0.805 209 D CB -0.247 40.620 40.800 0.112 0.000 1.098 209 D HN 0.203 nan 8.370 nan 0.000 0.426 210 P HA 0.141 nan 4.420 nan 0.000 0.275 210 P C 0.214 177.341 177.300 -0.288 0.000 1.227 210 P CA -0.123 62.708 63.100 -0.449 0.000 0.781 210 P CB 1.089 32.449 31.700 -0.567 0.000 0.906 211 D N 0.630 120.871 120.400 -0.265 0.000 2.183 211 D HA 0.041 4.678 4.640 -0.006 0.000 0.205 211 D C 0.225 176.419 176.300 -0.176 0.000 0.962 211 D CA 1.269 55.100 54.000 -0.280 0.000 0.849 211 D CB 0.568 41.014 40.800 -0.591 0.000 0.978 211 D HN 0.138 nan 8.370 nan 0.000 0.488 212 V N 1.877 121.726 119.914 -0.108 0.000 2.638 212 V HA 0.360 4.477 4.120 -0.006 0.000 0.306 212 V C -0.099 175.994 176.094 -0.001 0.000 1.052 212 V CA -0.693 61.638 62.300 0.052 0.000 0.885 212 V CB 2.590 34.521 31.823 0.179 0.000 0.999 212 V HN -0.091 nan 8.190 nan 0.000 0.424 213 I N 4.219 124.839 120.570 0.083 0.000 2.607 213 I HA 0.567 4.734 4.170 -0.006 0.000 0.305 213 I C -1.146 175.128 176.117 0.262 0.000 0.995 213 I CA -0.642 60.699 61.300 0.069 0.000 1.148 213 I CB 1.957 39.964 38.000 0.011 0.000 1.323 213 I HN 0.586 nan 8.210 nan 0.000 0.461 214 F N 5.779 125.737 119.950 0.014 0.000 2.671 214 F HA 0.484 5.008 4.527 -0.004 0.000 0.332 214 F C -0.841 174.983 175.800 0.040 0.000 1.189 214 F CA -1.036 56.998 58.000 0.057 0.000 0.988 214 F CB 1.248 40.230 39.000 -0.031 0.000 1.258 214 F HN 0.107 nan 8.300 nan 0.000 0.471 215 V N 4.380 124.085 119.914 -0.348 0.000 2.348 215 V HA 0.539 4.655 4.120 -0.006 0.000 0.270 215 V C 1.107 176.859 176.094 -0.570 0.000 1.037 215 V CA 0.133 62.214 62.300 -0.366 0.000 0.872 215 V CB 0.504 32.353 31.823 0.043 0.000 1.002 215 V HN 0.922 nan 8.190 nan 0.000 0.464 216 G N 4.138 112.537 108.800 -0.668 0.000 2.450 216 G HA2 -0.074 3.883 3.960 -0.006 0.000 0.220 216 G HA3 -0.074 3.883 3.960 -0.006 0.000 0.220 216 G C 0.468 175.415 174.900 0.078 0.000 1.130 216 G CA 0.653 45.545 45.100 -0.346 0.000 0.760 216 G HN 0.811 nan 8.290 nan 0.000 0.557 217 E N -1.060 119.337 120.200 0.329 0.000 2.308 217 E HA 0.495 4.842 4.350 -0.006 0.000 0.275 217 E C -1.161 175.380 176.600 -0.098 0.000 0.890 217 E CA -0.479 55.938 56.400 0.029 0.000 0.754 217 E CB 1.930 31.551 29.700 -0.130 0.000 1.207 217 E HN 0.090 nan 8.360 nan 0.000 0.426 218 M N 2.418 121.958 119.600 -0.099 0.000 2.488 218 M HA 0.336 4.813 4.480 -0.006 0.000 0.204 218 M C 0.337 176.571 176.300 -0.110 0.000 0.969 218 M CA -0.389 54.861 55.300 -0.083 0.000 0.720 218 M CB 0.830 33.437 32.600 0.012 0.000 1.427 218 M HN 0.151 nan 8.290 nan 0.000 0.427 219 R N 0.814 121.202 120.500 -0.187 0.000 2.546 219 R HA 0.244 4.580 4.340 -0.006 0.000 0.320 219 R C -0.882 175.337 176.300 -0.135 0.000 1.021 219 R CA 0.087 56.097 56.100 -0.149 0.000 1.088 219 R CB 0.072 30.265 30.300 -0.178 0.000 1.278 219 R HN 0.474 nan 8.270 nan 0.000 0.557 220 D N -1.162 119.157 120.400 -0.136 0.000 2.481 220 D HA 0.080 4.716 4.640 -0.006 0.000 0.244 220 D C 0.850 177.094 176.300 -0.093 0.000 1.057 220 D CA -0.695 53.234 54.000 -0.119 0.000 0.848 220 D CB 1.284 42.005 40.800 -0.132 0.000 1.388 220 D HN -0.080 nan 8.370 nan 0.000 0.475 221 L N 3.306 124.453 121.223 -0.126 0.000 1.956 221 L HA -0.108 4.229 4.340 -0.006 0.000 0.216 221 L C 1.955 178.758 176.870 -0.111 0.000 1.073 221 L CA 2.181 56.906 54.840 -0.191 0.000 0.762 221 L CB -0.857 41.043 42.059 -0.266 0.000 0.889 221 L HN 0.806 nan 8.230 nan 0.000 0.433 222 E N -1.582 118.569 120.200 -0.083 0.000 2.097 222 E HA -0.260 4.087 4.350 -0.006 0.000 0.196 222 E C 1.867 178.474 176.600 0.012 0.000 1.000 222 E CA 1.959 58.343 56.400 -0.028 0.000 0.804 222 E CB -0.092 29.593 29.700 -0.024 0.000 0.740 222 E HN 0.661 nan 8.360 nan 0.000 0.454 223 T N 0.111 114.665 114.554 0.000 0.000 2.614 223 T HA -0.132 4.214 4.350 -0.006 0.000 0.263 223 T C 1.896 176.634 174.700 0.064 0.000 1.055 223 T CA 1.494 63.614 62.100 0.033 0.000 1.162 223 T CB -0.321 68.539 68.868 -0.013 0.000 0.863 223 T HN 0.033 nan 8.240 nan 0.000 0.414 224 V N 1.677 121.629 119.914 0.063 0.000 2.688 224 V HA -0.181 3.935 4.120 -0.006 0.000 0.256 224 V C 2.454 178.659 176.094 0.185 0.000 1.084 224 V CA 1.854 64.228 62.300 0.122 0.000 1.103 224 V CB -0.703 31.211 31.823 0.152 0.000 0.688 224 V HN 0.563 nan 8.190 nan 0.000 0.480 225 E N 0.275 120.580 120.200 0.174 0.000 2.031 225 E HA -0.225 4.121 4.350 -0.006 0.000 0.193 225 E C 2.149 178.838 176.600 0.148 0.000 0.994 225 E CA 2.090 58.620 56.400 0.218 0.000 0.800 225 E CB -0.113 29.655 29.700 0.113 0.000 0.752 225 E HN 0.650 nan 8.360 nan 0.000 0.447 226 T N 0.340 114.957 114.554 0.105 0.000 2.894 226 T HA 0.084 4.431 4.350 -0.006 0.000 0.258 226 T C 1.940 176.696 174.700 0.094 0.000 1.043 226 T CA 0.784 62.938 62.100 0.090 0.000 1.141 226 T CB -0.261 68.652 68.868 0.075 0.000 0.873 226 T HN 0.317 nan 8.240 nan 0.000 0.449 227 A N 1.457 124.335 122.820 0.097 0.000 1.958 227 A HA -0.068 4.249 4.320 -0.006 0.000 0.221 227 A C 2.243 179.881 177.584 0.089 0.000 1.178 227 A CA 1.380 53.475 52.037 0.097 0.000 0.642 227 A CB -0.904 18.155 19.000 0.099 0.000 0.816 227 A HN 0.484 nan 8.150 nan 0.000 0.453 228 L N -1.981 119.295 121.223 0.087 0.000 2.162 228 L HA -0.012 4.324 4.340 -0.006 0.000 0.205 228 L C 2.794 179.696 176.870 0.053 0.000 1.086 228 L CA 0.522 55.398 54.840 0.059 0.000 0.778 228 L CB -0.344 41.740 42.059 0.043 0.000 0.928 228 L HN 0.234 nan 8.230 nan 0.000 0.446 229 R N 0.200 120.742 120.500 0.070 0.000 2.115 229 R HA -0.023 4.314 4.340 -0.006 0.000 0.226 229 R C 2.141 178.483 176.300 0.070 0.000 1.100 229 R CA 1.326 57.463 56.100 0.061 0.000 0.980 229 R CB -0.324 30.017 30.300 0.068 0.000 0.875 229 R HN 0.323 nan 8.270 nan 0.000 0.445 230 A N 0.402 123.283 122.820 0.102 0.000 1.898 230 A HA 0.036 4.353 4.320 -0.006 0.000 0.214 230 A C 2.292 179.962 177.584 0.143 0.000 1.183 230 A CA 1.333 53.474 52.037 0.174 0.000 0.622 230 A CB -0.494 18.618 19.000 0.187 0.000 0.824 230 A HN 0.306 nan 8.150 nan 0.000 0.444 231 A N 0.813 123.689 122.820 0.094 0.000 1.978 231 A HA -0.166 4.151 4.320 -0.006 0.000 0.220 231 A C 1.704 179.296 177.584 0.013 0.000 1.170 231 A CA 1.634 53.704 52.037 0.055 0.000 0.636 231 A CB -0.543 18.480 19.000 0.038 0.000 0.810 231 A HN 0.772 nan 8.150 nan 0.000 0.448 232 E N -1.517 118.691 120.200 0.013 0.000 2.423 232 E HA 0.161 4.507 4.350 -0.006 0.000 0.198 232 E C 0.500 177.083 176.600 -0.029 0.000 1.038 232 E CA 0.550 56.950 56.400 0.001 0.000 1.011 232 E CB -0.176 29.535 29.700 0.018 0.000 1.118 232 E HN 0.179 nan 8.360 nan 0.000 0.451 233 T N -1.117 113.387 114.554 -0.084 0.000 3.144 233 T HA 0.364 4.710 4.350 -0.006 0.000 0.290 233 T C 0.896 175.393 174.700 -0.338 0.000 0.966 233 T CA 0.507 62.522 62.100 -0.143 0.000 0.907 233 T CB 0.538 69.363 68.868 -0.071 0.000 1.152 233 T HN 0.493 nan 8.240 nan 0.000 0.532 234 G N 0.888 109.475 108.800 -0.355 0.000 2.260 234 G HA2 -0.087 3.869 3.960 -0.006 0.000 0.179 234 G HA3 -0.087 3.869 3.960 -0.006 0.000 0.179 234 G C -0.293 174.354 174.900 -0.422 0.000 1.002 234 G CA -0.299 44.557 45.100 -0.406 0.000 0.677 234 G HN 0.655 nan 8.290 nan 0.000 0.486 235 H N -0.624 118.431 119.070 -0.024 0.000 2.573 235 H HA 0.714 5.266 4.556 -0.006 0.000 0.351 235 H C -0.238 175.085 175.328 -0.007 0.000 1.163 235 H CA -0.863 55.168 56.048 -0.028 0.000 1.205 235 H CB 2.289 32.039 29.762 -0.020 0.000 1.605 235 H HN 0.155 nan 8.280 nan 0.000 0.525 236 L N 3.116 124.424 121.223 0.141 0.000 2.255 236 L HA 0.375 4.711 4.340 -0.006 0.000 0.289 236 L C -1.114 175.841 176.870 0.143 0.000 1.046 236 L CA -0.687 54.199 54.840 0.077 0.000 0.816 236 L CB 0.188 42.305 42.059 0.097 0.000 1.197 236 L HN 0.401 nan 8.230 nan 0.000 0.427 237 V N 5.020 124.982 119.914 0.080 0.000 2.630 237 V HA 0.423 4.540 4.120 -0.006 0.000 0.305 237 V C -0.427 175.737 176.094 0.117 0.000 1.046 237 V CA -0.439 61.978 62.300 0.194 0.000 0.934 237 V CB 1.883 33.800 31.823 0.156 0.000 1.003 237 V HN 0.448 nan 8.190 nan 0.000 0.451 238 F N 1.895 121.972 119.950 0.212 0.000 2.426 238 F HA 0.732 5.256 4.527 -0.006 0.000 0.348 238 F C 0.786 176.775 175.800 0.314 0.000 1.124 238 F CA -0.374 57.783 58.000 0.262 0.000 1.008 238 F CB 1.913 41.083 39.000 0.283 0.000 1.139 238 F HN 0.609 nan 8.300 nan 0.000 0.452 239 G N 0.584 109.586 108.800 0.337 0.000 2.473 239 G HA2 0.618 4.575 3.960 -0.006 0.000 0.321 239 G HA3 0.618 4.575 3.960 -0.006 0.000 0.321 239 G C -1.179 173.865 174.900 0.241 0.000 1.200 239 G CA -0.894 44.352 45.100 0.243 0.000 0.963 239 G HN 0.547 nan 8.290 nan 0.000 0.483 240 T N -0.348 114.319 114.554 0.188 0.000 3.008 240 T HA 0.558 4.905 4.350 -0.006 0.000 0.328 240 T C -0.482 174.285 174.700 0.110 0.000 1.020 240 T CA -0.622 61.586 62.100 0.181 0.000 1.043 240 T CB 0.715 69.723 68.868 0.234 0.000 1.010 240 T HN 0.220 nan 8.240 nan 0.000 0.466 241 L N 1.899 123.188 121.223 0.111 0.000 2.431 241 L HA 0.476 4.812 4.340 -0.006 0.000 0.260 241 L C 1.496 178.480 176.870 0.189 0.000 1.098 241 L CA -0.481 54.409 54.840 0.083 0.000 0.800 241 L CB 0.298 42.404 42.059 0.079 0.000 1.210 241 L HN 0.729 nan 8.230 nan 0.000 0.465 242 H N -1.381 117.711 119.070 0.037 0.000 2.517 242 H HA 0.069 4.622 4.556 -0.005 0.000 0.282 242 H C 0.666 176.013 175.328 0.032 0.000 1.023 242 H CA 0.089 56.157 56.048 0.033 0.000 1.169 242 H CB 0.390 30.165 29.762 0.021 0.000 1.454 242 H HN 0.843 nan 8.280 nan 0.000 0.556 243 T N -1.151 113.488 114.554 0.142 0.000 3.871 243 T HA -0.152 4.195 4.350 -0.006 0.000 0.451 243 T C 1.071 175.809 174.700 0.063 0.000 1.085 243 T CA 0.947 63.099 62.100 0.086 0.000 1.121 243 T CB 0.508 69.420 68.868 0.072 0.000 1.364 243 T HN 0.407 nan 8.240 nan 0.000 0.491 244 N N -2.375 116.355 118.700 0.050 0.000 1.850 244 N HA 0.154 4.891 4.740 -0.006 0.000 0.230 244 N C -0.605 174.928 175.510 0.039 0.000 1.419 244 N CA 0.239 53.314 53.050 0.041 0.000 0.762 244 N CB 1.304 39.811 38.487 0.033 0.000 1.047 244 N HN 0.853 nan 8.380 nan 0.000 0.503 245 T N -1.644 112.925 114.554 0.026 0.000 2.841 245 T HA 0.676 5.022 4.350 -0.006 0.000 0.296 245 T C 0.451 175.133 174.700 -0.030 0.000 1.166 245 T CA 0.082 62.180 62.100 -0.003 0.000 1.007 245 T CB 1.137 69.993 68.868 -0.021 0.000 1.253 245 T HN 0.066 nan 8.240 nan 0.000 0.511 246 A N 2.213 124.984 122.820 -0.082 0.000 1.841 246 A HA 0.078 4.394 4.320 -0.006 0.000 0.214 246 A C 2.299 179.815 177.584 -0.113 0.000 1.195 246 A CA 2.005 53.986 52.037 -0.092 0.000 0.611 246 A CB -1.293 17.633 19.000 -0.123 0.000 0.835 246 A HN 0.977 nan 8.150 nan 0.000 0.443 247 I N -1.205 119.236 120.570 -0.214 0.000 2.145 247 I HA -0.306 3.860 4.170 -0.006 0.000 0.244 247 I C 2.002 178.085 176.117 -0.055 0.000 1.075 247 I CA 2.757 63.941 61.300 -0.194 0.000 1.332 247 I CB -0.771 37.060 38.000 -0.281 0.000 1.033 247 I HN 0.337 nan 8.210 nan 0.000 0.410 248 D N 0.938 121.341 120.400 0.005 0.000 2.178 248 D HA -0.129 4.508 4.640 -0.006 0.000 0.202 248 D C 1.973 178.335 176.300 0.103 0.000 0.974 248 D CA 1.809 55.871 54.000 0.102 0.000 0.841 248 D CB -0.034 40.809 40.800 0.073 0.000 0.953 248 D HN 0.418 nan 8.370 nan 0.000 0.478 249 T N 0.990 115.575 114.554 0.053 0.000 2.520 249 T HA -0.169 4.178 4.350 -0.006 0.000 0.258 249 T C 2.088 176.830 174.700 0.068 0.000 1.125 249 T CA 2.223 64.356 62.100 0.055 0.000 1.206 249 T CB -0.658 68.230 68.868 0.034 0.000 0.864 249 T HN 0.409 nan 8.240 nan 0.000 0.400 250 I N -0.304 120.291 120.570 0.041 0.000 2.300 250 I HA -0.291 3.876 4.170 -0.006 0.000 0.252 250 I C 2.383 178.558 176.117 0.096 0.000 1.119 250 I CA 2.005 63.328 61.300 0.038 0.000 1.384 250 I CB -0.826 37.172 38.000 -0.004 0.000 1.062 250 I HN 0.406 nan 8.210 nan 0.000 0.426 251 H N 1.055 120.123 119.070 -0.002 0.000 2.276 251 H HA -0.121 4.432 4.556 -0.005 0.000 0.301 251 H C 2.527 177.869 175.328 0.022 0.000 1.073 251 H CA 0.960 57.012 56.048 0.006 0.000 1.311 251 H CB 0.097 29.862 29.762 0.005 0.000 1.379 251 H HN 0.136 nan 8.280 nan 0.000 0.494 252 R N 1.408 121.989 120.500 0.134 0.000 2.113 252 R HA -0.174 4.162 4.340 -0.006 0.000 0.244 252 R C 2.403 178.750 176.300 0.078 0.000 1.142 252 R CA 2.023 58.159 56.100 0.059 0.000 0.953 252 R CB -0.815 29.521 30.300 0.059 0.000 0.860 252 R HN 0.624 nan 8.270 nan 0.000 0.438 253 I N -2.010 118.617 120.570 0.096 0.000 2.439 253 I HA -0.119 4.047 4.170 -0.006 0.000 0.251 253 I C 2.016 178.226 176.117 0.156 0.000 1.139 253 I CA 0.921 62.297 61.300 0.127 0.000 1.438 253 I CB -0.484 37.570 38.000 0.089 0.000 1.085 253 I HN -0.186 nan 8.210 nan 0.000 0.427 254 V N 2.198 122.164 119.914 0.087 0.000 2.488 254 V HA -0.173 3.944 4.120 -0.006 0.000 0.246 254 V C 2.152 178.325 176.094 0.132 0.000 1.046 254 V CA 1.978 64.305 62.300 0.044 0.000 1.053 254 V CB -0.819 31.026 31.823 0.036 0.000 0.679 254 V HN 0.359 nan 8.190 nan 0.000 0.458 255 D N 1.218 121.680 120.400 0.104 0.000 2.144 255 D HA -0.120 4.517 4.640 -0.006 0.000 0.199 255 D C 1.637 177.998 176.300 0.100 0.000 0.984 255 D CA 1.407 55.444 54.000 0.062 0.000 0.834 255 D CB -0.406 40.370 40.800 -0.040 0.000 0.955 255 D HN 0.616 nan 8.370 nan 0.000 0.465 256 I N -2.451 118.203 120.570 0.139 0.000 3.607 256 I HA 0.184 4.350 4.170 -0.006 0.000 0.303 256 I C -0.604 175.548 176.117 0.059 0.000 1.261 256 I CA 0.060 61.408 61.300 0.081 0.000 1.215 256 I CB -0.941 37.085 38.000 0.044 0.000 1.043 256 I HN -0.307 nan 8.210 nan 0.000 0.465 257 F N 1.384 121.327 119.950 -0.012 0.000 2.539 257 F HA 0.571 5.097 4.527 -0.002 0.000 0.318 257 F C -2.276 173.519 175.800 -0.009 0.000 1.135 257 F CA -2.559 55.436 58.000 -0.008 0.000 0.915 257 F CB 1.619 40.617 39.000 -0.004 0.000 1.176 257 F HN -0.116 nan 8.300 nan 0.000 0.440 258 P HA -0.050 nan 4.420 nan 0.000 0.263 258 P C 0.151 177.504 177.300 0.089 0.000 1.168 258 P CA 0.237 63.369 63.100 0.054 0.000 0.759 258 P CB 0.312 32.026 31.700 0.025 0.000 0.782 259 L N 0.255 121.511 121.223 0.055 0.000 2.821 259 L HA 0.273 4.610 4.340 -0.006 0.000 0.239 259 L C 0.766 177.658 176.870 0.037 0.000 1.391 259 L CA 0.377 55.246 54.840 0.049 0.000 1.231 259 L CB -0.715 41.364 42.059 0.034 0.000 1.598 259 L HN 0.295 nan 8.230 nan 0.000 0.428 260 N N 1.868 120.595 118.700 0.044 0.000 2.187 260 N HA 0.000 4.737 4.740 -0.006 0.000 0.212 260 N C 0.181 175.708 175.510 0.029 0.000 1.152 260 N CA 0.413 53.481 53.050 0.031 0.000 0.872 260 N CB 0.641 39.145 38.487 0.029 0.000 1.025 260 N HN 0.831 nan 8.380 nan 0.000 0.514 261 Q N -1.452 118.369 119.800 0.036 0.000 1.731 261 Q HA 0.086 4.423 4.340 -0.006 0.000 0.160 261 Q C 0.294 176.298 176.000 0.007 0.000 0.733 261 Q CA -0.136 55.676 55.803 0.016 0.000 0.820 261 Q CB -1.432 27.314 28.738 0.014 0.000 1.275 261 Q HN -0.048 nan 8.270 nan 0.000 0.347 262 Q N 0.635 120.452 119.800 0.028 0.000 2.368 262 Q HA -0.188 4.149 4.340 -0.006 0.000 0.210 262 Q C 1.327 177.317 176.000 -0.017 0.000 0.982 262 Q CA 1.666 57.482 55.803 0.022 0.000 0.884 262 Q CB 0.349 29.116 28.738 0.049 0.000 0.933 262 Q HN 0.595 nan 8.270 nan 0.000 0.460 263 E N 0.392 120.579 120.200 -0.021 0.000 2.075 263 E HA -0.154 4.193 4.350 -0.006 0.000 0.190 263 E C 1.601 178.161 176.600 -0.066 0.000 0.969 263 E CA 0.693 57.072 56.400 -0.034 0.000 0.815 263 E CB 0.108 29.793 29.700 -0.025 0.000 0.776 263 E HN 0.417 nan 8.360 nan 0.000 0.457 264 Q N 0.353 120.110 119.800 -0.072 0.000 2.152 264 Q HA -0.140 4.197 4.340 -0.006 0.000 0.206 264 Q C 2.345 178.264 176.000 -0.135 0.000 0.985 264 Q CA 1.792 57.535 55.803 -0.100 0.000 0.863 264 Q CB -0.074 28.615 28.738 -0.082 0.000 0.904 264 Q HN 0.148 nan 8.270 nan 0.000 0.422 265 V N 0.583 120.400 119.914 -0.160 0.000 2.343 265 V HA -0.274 3.842 4.120 -0.006 0.000 0.247 265 V C 2.151 178.139 176.094 -0.177 0.000 1.051 265 V CA 1.866 64.013 62.300 -0.255 0.000 1.036 265 V CB -0.420 31.152 31.823 -0.417 0.000 0.654 265 V HN 0.266 nan 8.190 nan 0.000 0.451 266 R N -0.451 119.979 120.500 -0.115 0.000 2.096 266 R HA -0.081 4.255 4.340 -0.006 0.000 0.235 266 R C 2.211 178.466 176.300 -0.076 0.000 1.127 266 R CA 1.525 57.582 56.100 -0.073 0.000 0.968 266 R CB -0.353 29.922 30.300 -0.042 0.000 0.861 266 R HN 0.462 nan 8.270 nan 0.000 0.440 267 I N -0.134 120.372 120.570 -0.106 0.000 2.163 267 I HA -0.298 3.869 4.170 -0.006 0.000 0.243 267 I C 2.101 178.128 176.117 -0.150 0.000 1.085 267 I CA 1.292 62.503 61.300 -0.148 0.000 1.347 267 I CB -0.353 37.526 38.000 -0.201 0.000 1.044 267 I HN 0.013 nan 8.210 nan 0.000 0.408 268 V N 0.774 120.605 119.914 -0.138 0.000 2.237 268 V HA -0.280 3.836 4.120 -0.006 0.000 0.245 268 V C 2.367 178.447 176.094 -0.023 0.000 1.046 268 V CA 1.671 63.918 62.300 -0.089 0.000 1.007 268 V CB -0.681 31.073 31.823 -0.115 0.000 0.638 268 V HN 0.370 nan 8.190 nan 0.000 0.445 269 L N 1.132 122.321 121.223 -0.056 0.000 2.556 269 L HA -0.133 4.203 4.340 -0.006 0.000 0.230 269 L C 2.254 179.133 176.870 0.014 0.000 1.163 269 L CA 2.124 56.947 54.840 -0.028 0.000 0.819 269 L CB -0.595 41.434 42.059 -0.050 0.000 0.939 269 L HN 0.551 nan 8.230 nan 0.000 0.452 270 S N -3.208 112.519 115.700 0.046 0.000 2.497 270 S HA 0.049 4.516 4.470 -0.006 0.000 0.218 270 S C 1.640 176.374 174.600 0.222 0.000 1.023 270 S CA -0.106 58.153 58.200 0.099 0.000 0.913 270 S CB -0.524 62.729 63.200 0.089 0.000 0.800 270 S HN 0.264 nan 8.310 nan 0.000 0.505 271 F N 0.722 120.648 119.950 -0.040 0.000 2.530 271 F HA 0.513 5.037 4.527 -0.005 0.000 0.292 271 F C 1.608 177.385 175.800 -0.039 0.000 1.109 271 F CA -0.721 57.257 58.000 -0.036 0.000 1.450 271 F CB 0.043 39.021 39.000 -0.036 0.000 1.114 271 F HN 0.235 nan 8.300 nan 0.000 0.560 272 I N -0.851 119.801 120.570 0.136 0.000 3.526 272 I HA 0.101 4.267 4.170 -0.006 0.000 0.294 272 I C 0.422 176.542 176.117 0.006 0.000 1.229 272 I CA 0.401 61.730 61.300 0.048 0.000 1.408 272 I CB -0.081 37.943 38.000 0.039 0.000 1.127 272 I HN -0.318 nan 8.210 nan 0.000 0.439 273 L N 2.175 123.403 121.223 0.009 0.000 2.597 273 L HA -0.014 4.322 4.340 -0.006 0.000 0.271 273 L C 1.117 177.968 176.870 -0.030 0.000 1.157 273 L CA 0.820 55.652 54.840 -0.013 0.000 0.928 273 L CB 0.579 42.633 42.059 -0.007 0.000 1.216 273 L HN 0.355 nan 8.230 nan 0.000 0.481 274 Q N 3.549 123.317 119.800 -0.053 0.000 2.297 274 Q HA 0.252 4.589 4.340 -0.006 0.000 0.203 274 Q C 0.651 176.613 176.000 -0.064 0.000 0.931 274 Q CA 0.682 56.446 55.803 -0.066 0.000 0.885 274 Q CB 1.126 29.807 28.738 -0.095 0.000 0.991 274 Q HN 0.866 nan 8.270 nan 0.000 0.498 275 G N -0.371 108.390 108.800 -0.065 0.000 2.466 275 G HA2 0.568 4.524 3.960 -0.006 0.000 0.291 275 G HA3 0.568 4.524 3.960 -0.006 0.000 0.291 275 G C -1.647 173.228 174.900 -0.042 0.000 1.460 275 G CA -0.656 44.411 45.100 -0.054 0.000 0.791 275 G HN 0.010 nan 8.290 nan 0.000 0.505 276 I N 0.113 120.664 120.570 -0.032 0.000 2.722 276 I HA 0.439 4.606 4.170 -0.006 0.000 0.292 276 I C -1.154 174.950 176.117 -0.022 0.000 1.267 276 I CA -0.671 60.618 61.300 -0.017 0.000 1.036 276 I CB 2.526 40.517 38.000 -0.014 0.000 1.281 276 I HN 0.360 nan 8.210 nan 0.000 0.423 277 I N 4.099 124.664 120.570 -0.008 0.000 2.576 277 I HA 0.198 4.365 4.170 -0.006 0.000 0.279 277 I C -0.247 175.882 176.117 0.021 0.000 1.114 277 I CA -0.121 61.160 61.300 -0.032 0.000 1.076 277 I CB 1.746 39.695 38.000 -0.086 0.000 1.212 277 I HN 0.400 nan 8.210 nan 0.000 0.472 278 S N 4.781 120.511 115.700 0.049 0.000 2.584 278 S HA 0.509 4.975 4.470 -0.006 0.000 0.273 278 S C -0.276 174.395 174.600 0.118 0.000 1.311 278 S CA -0.431 57.815 58.200 0.076 0.000 1.034 278 S CB 1.216 64.456 63.200 0.065 0.000 0.939 278 S HN 0.505 nan 8.310 nan 0.000 0.513 279 Q N 1.162 121.024 119.800 0.104 0.000 2.456 279 Q HA 0.626 4.962 4.340 -0.006 0.000 0.283 279 Q C -1.018 175.024 176.000 0.070 0.000 1.084 279 Q CA -0.934 54.939 55.803 0.118 0.000 0.801 279 Q CB 2.252 31.056 28.738 0.110 0.000 1.434 279 Q HN 0.478 nan 8.270 nan 0.000 0.419 280 R N 1.190 121.724 120.500 0.057 0.000 2.515 280 R HA 0.388 4.725 4.340 -0.006 0.000 0.278 280 R C -1.292 175.014 176.300 0.009 0.000 1.107 280 R CA -0.584 55.528 56.100 0.021 0.000 0.945 280 R CB 1.503 31.811 30.300 0.013 0.000 1.219 280 R HN 0.514 nan 8.270 nan 0.000 0.434 281 L N 5.198 126.420 121.223 -0.002 0.000 2.302 281 L HA 0.266 4.603 4.340 -0.006 0.000 0.285 281 L C -0.299 176.557 176.870 -0.024 0.000 1.090 281 L CA -0.567 54.267 54.840 -0.011 0.000 0.866 281 L CB 0.252 42.306 42.059 -0.008 0.000 1.244 281 L HN 0.285 nan 8.230 nan 0.000 0.435 282 L N 5.773 126.976 121.223 -0.033 0.000 2.479 282 L HA 0.509 4.846 4.340 -0.006 0.000 0.249 282 L C -1.931 174.912 176.870 -0.045 0.000 1.178 282 L CA -1.368 53.446 54.840 -0.043 0.000 0.811 282 L CB 0.000 42.026 42.059 -0.054 0.000 1.187 282 L HN 0.326 nan 8.230 nan 0.000 0.480 283 P HA 0.310 nan 4.420 nan 0.000 0.290 283 P C -1.569 175.698 177.300 -0.056 0.000 1.283 283 P CA -0.803 62.269 63.100 -0.048 0.000 0.869 283 P CB 1.851 33.524 31.700 -0.045 0.000 1.100 284 K N 1.588 121.959 120.400 -0.047 0.000 2.208 284 K HA 0.447 4.763 4.320 -0.006 0.000 0.247 284 K C 0.655 177.231 176.600 -0.041 0.000 0.953 284 K CA -0.844 55.414 56.287 -0.048 0.000 0.837 284 K CB 1.093 33.569 32.500 -0.040 0.000 1.131 284 K HN 0.318 nan 8.250 nan 0.000 0.431 285 I N 3.023 123.568 120.570 -0.041 0.000 3.609 285 I HA 0.047 4.214 4.170 -0.006 0.000 0.305 285 I C 0.872 176.975 176.117 -0.022 0.000 1.239 285 I CA 0.089 61.370 61.300 -0.032 0.000 1.191 285 I CB -0.446 37.535 38.000 -0.033 0.000 1.020 285 I HN 0.776 nan 8.210 nan 0.000 0.471 286 G N 0.553 109.340 108.800 -0.022 0.000 2.727 286 G HA2 0.254 4.211 3.960 -0.006 0.000 0.212 286 G HA3 0.254 4.211 3.960 -0.006 0.000 0.212 286 G C 1.209 176.100 174.900 -0.014 0.000 2.076 286 G CA 0.625 45.716 45.100 -0.016 0.000 0.744 286 G HN 0.270 nan 8.290 nan 0.000 0.775 287 G N -1.163 107.629 108.800 -0.014 0.000 2.510 287 G HA2 0.396 4.353 3.960 -0.006 0.000 0.212 287 G HA3 0.396 4.353 3.960 -0.006 0.000 0.212 287 G C 1.082 175.973 174.900 -0.015 0.000 1.151 287 G CA 1.266 46.359 45.100 -0.011 0.000 0.817 287 G HN 1.797 nan 8.290 nan 0.000 0.534 288 G N -0.494 108.294 108.800 -0.021 0.000 3.211 288 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.202 288 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.202 288 G C 0.272 175.154 174.900 -0.030 0.000 1.035 288 G CA -0.259 44.825 45.100 -0.026 0.000 0.846 288 G HN 0.645 nan 8.290 nan 0.000 0.464 289 R N 0.744 121.228 120.500 -0.027 0.000 2.254 289 R HA 0.807 5.144 4.340 -0.006 0.000 0.318 289 R C -0.454 175.827 176.300 -0.033 0.000 1.031 289 R CA -0.614 55.469 56.100 -0.028 0.000 0.905 289 R CB 2.034 32.321 30.300 -0.022 0.000 1.050 289 R HN 0.227 nan 8.270 nan 0.000 0.456 290 V N 2.914 122.805 119.914 -0.038 0.000 3.188 290 V HA 0.491 4.608 4.120 -0.006 0.000 0.305 290 V C -1.450 174.615 176.094 -0.047 0.000 1.232 290 V CA -1.065 61.207 62.300 -0.047 0.000 1.043 290 V CB 2.502 34.289 31.823 -0.060 0.000 1.068 290 V HN 0.647 nan 8.190 nan 0.000 0.439 291 L N 2.123 123.312 121.223 -0.057 0.000 2.385 291 L HA 0.981 5.317 4.340 -0.006 0.000 0.273 291 L C -0.066 176.715 176.870 -0.148 0.000 0.990 291 L CA 0.001 54.815 54.840 -0.044 0.000 0.821 291 L CB 1.449 43.531 42.059 0.038 0.000 1.279 291 L HN 0.887 nan 8.230 nan 0.000 0.412 292 A N 3.772 126.522 122.820 -0.117 0.000 2.264 292 A HA 0.882 5.199 4.320 -0.006 0.000 0.304 292 A C -1.383 176.147 177.584 -0.089 0.000 1.100 292 A CA -0.021 51.896 52.037 -0.200 0.000 0.839 292 A CB 0.670 19.617 19.000 -0.089 0.000 1.121 292 A HN 1.191 nan 8.150 nan 0.000 0.496 293 Y N -2.591 117.720 120.300 0.019 0.000 2.810 293 Y HA 0.676 5.222 4.550 -0.006 0.000 0.355 293 Y C -1.209 174.709 175.900 0.030 0.000 1.211 293 Y CA -1.390 56.722 58.100 0.020 0.000 1.112 293 Y CB 0.482 38.950 38.460 0.013 0.000 1.383 293 Y HN 0.704 nan 8.280 nan 0.000 0.458 294 E N 1.423 121.820 120.200 0.329 0.000 2.241 294 E HA 0.647 4.993 4.350 -0.006 0.000 0.263 294 E C -2.214 174.451 176.600 0.108 0.000 0.882 294 E CA -0.844 55.677 56.400 0.202 0.000 0.769 294 E CB 1.945 31.703 29.700 0.098 0.000 1.185 294 E HN 0.760 nan 8.360 nan 0.000 0.415 295 L N 5.626 126.901 121.223 0.087 0.000 2.325 295 L HA 0.481 4.817 4.340 -0.006 0.000 0.281 295 L C -1.600 175.274 176.870 0.006 0.000 1.004 295 L CA -0.871 53.967 54.840 -0.004 0.000 0.823 295 L CB 1.209 43.230 42.059 -0.064 0.000 1.236 295 L HN 0.533 nan 8.230 nan 0.000 0.415 296 L N 7.029 128.244 121.223 -0.014 0.000 2.324 296 L HA 0.547 4.883 4.340 -0.006 0.000 0.274 296 L C -1.110 175.748 176.870 -0.019 0.000 1.012 296 L CA 0.082 54.913 54.840 -0.015 0.000 0.859 296 L CB 0.957 42.997 42.059 -0.031 0.000 1.224 296 L HN 0.478 nan 8.230 nan 0.000 0.429 297 I N 7.184 127.746 120.570 -0.013 0.000 2.347 297 I HA 0.322 4.488 4.170 -0.006 0.000 0.283 297 I C -1.773 174.336 176.117 -0.013 0.000 1.058 297 I CA -1.705 59.585 61.300 -0.018 0.000 1.202 297 I CB 0.833 38.822 38.000 -0.017 0.000 1.386 297 I HN 0.473 nan 8.210 nan 0.000 0.475 298 P HA -0.107 nan 4.420 nan 0.000 0.270 298 P C -0.518 176.774 177.300 -0.013 0.000 1.181 298 P CA 0.516 63.608 63.100 -0.012 0.000 0.767 298 P CB 0.444 32.135 31.700 -0.014 0.000 0.799 299 N N -0.463 118.232 118.700 -0.008 0.000 3.614 299 N HA 0.205 4.942 4.740 -0.006 0.000 0.341 299 N C 0.565 176.070 175.510 -0.009 0.000 1.567 299 N CA -0.279 52.766 53.050 -0.009 0.000 0.641 299 N CB -0.088 38.398 38.487 -0.001 0.000 2.734 299 N HN 0.116 nan 8.380 nan 0.000 0.604 300 T N 0.546 115.098 114.554 -0.004 0.000 2.852 300 T HA 0.179 4.526 4.350 -0.006 0.000 0.256 300 T C 1.853 176.558 174.700 0.009 0.000 1.038 300 T CA 1.663 63.762 62.100 -0.001 0.000 1.141 300 T CB -0.553 68.314 68.868 -0.001 0.000 0.869 300 T HN 0.627 nan 8.240 nan 0.000 0.439 301 A N 1.528 124.354 122.820 0.010 0.000 1.826 301 A HA 0.075 4.392 4.320 -0.006 0.000 0.214 301 A C 2.215 179.808 177.584 0.015 0.000 1.212 301 A CA 1.044 53.089 52.037 0.013 0.000 0.605 301 A CB -1.005 18.003 19.000 0.013 0.000 0.861 301 A HN 0.453 nan 8.150 nan 0.000 0.447 302 I N -0.506 120.071 120.570 0.013 0.000 2.290 302 I HA -0.359 3.807 4.170 -0.006 0.000 0.253 302 I C 2.776 178.901 176.117 0.014 0.000 1.112 302 I CA 1.329 62.635 61.300 0.010 0.000 1.377 302 I CB -0.427 37.576 38.000 0.005 0.000 1.060 302 I HN 0.290 nan 8.210 nan 0.000 0.428 303 R N 0.979 121.492 120.500 0.022 0.000 2.082 303 R HA -0.157 4.179 4.340 -0.006 0.000 0.234 303 R C 1.963 178.298 176.300 0.057 0.000 1.136 303 R CA 2.037 58.164 56.100 0.045 0.000 0.935 303 R CB -1.049 29.278 30.300 0.045 0.000 0.842 303 R HN 0.575 nan 8.270 nan 0.000 0.430 304 N N 0.480 119.209 118.700 0.048 0.000 2.166 304 N HA -0.123 4.613 4.740 -0.006 0.000 0.186 304 N C 1.839 177.361 175.510 0.021 0.000 1.019 304 N CA 0.460 53.534 53.050 0.041 0.000 0.856 304 N CB -0.028 38.479 38.487 0.034 0.000 0.993 304 N HN 0.025 nan 8.380 nan 0.000 0.426 305 L N 1.825 123.057 121.223 0.015 0.000 1.944 305 L HA -0.208 4.128 4.340 -0.006 0.000 0.218 305 L C 2.321 179.188 176.870 -0.004 0.000 1.075 305 L CA 1.653 56.496 54.840 0.005 0.000 0.767 305 L CB -1.248 40.814 42.059 0.004 0.000 0.890 305 L HN 0.244 nan 8.230 nan 0.000 0.434 306 I N -0.667 119.899 120.570 -0.007 0.000 2.121 306 I HA -0.453 3.713 4.170 -0.006 0.000 0.243 306 I C 2.805 178.912 176.117 -0.016 0.000 1.047 306 I CA 1.890 63.179 61.300 -0.018 0.000 1.308 306 I CB -0.475 37.519 38.000 -0.009 0.000 1.015 306 I HN 0.373 nan 8.210 nan 0.000 0.410 307 R N 1.096 121.591 120.500 -0.009 0.000 2.073 307 R HA -0.185 4.152 4.340 -0.006 0.000 0.234 307 R C 2.043 178.333 176.300 -0.017 0.000 1.134 307 R CA 1.761 57.849 56.100 -0.021 0.000 0.952 307 R CB -0.137 30.150 30.300 -0.021 0.000 0.850 307 R HN 0.411 nan 8.270 nan 0.000 0.433 308 E N -0.104 120.091 120.200 -0.009 0.000 2.478 308 E HA -0.120 4.227 4.350 -0.006 0.000 0.198 308 E C 0.120 176.717 176.600 -0.006 0.000 1.046 308 E CA 0.390 56.786 56.400 -0.006 0.000 0.870 308 E CB -0.049 29.650 29.700 -0.001 0.000 0.818 308 E HN 0.380 nan 8.360 nan 0.000 0.527 309 N N 0.903 119.597 118.700 -0.011 0.000 2.741 309 N HA -0.222 4.515 4.740 -0.006 0.000 0.251 309 N C 0.071 175.571 175.510 -0.016 0.000 1.112 309 N CA 0.770 53.811 53.050 -0.015 0.000 0.750 309 N CB -0.896 37.594 38.487 0.004 0.000 1.119 309 N HN 0.049 nan 8.380 nan 0.000 0.561 310 K N 1.052 121.445 120.400 -0.012 0.000 3.225 310 K HA 0.086 4.403 4.320 -0.006 0.000 0.282 310 K C 1.381 177.973 176.600 -0.014 0.000 1.060 310 K CA -0.135 56.149 56.287 -0.006 0.000 1.186 310 K CB -0.288 32.213 32.500 0.001 0.000 1.214 310 K HN 0.322 nan 8.250 nan 0.000 0.428 311 L N 0.163 121.360 121.223 -0.042 0.000 2.035 311 L HA -0.404 3.933 4.340 -0.006 0.000 0.243 311 L C 2.023 178.880 176.870 -0.023 0.000 1.100 311 L CA 1.521 56.313 54.840 -0.080 0.000 0.835 311 L CB -1.128 40.821 42.059 -0.184 0.000 0.927 311 L HN 0.341 nan 8.230 nan 0.000 0.442 312 Q N -0.375 119.423 119.800 -0.004 0.000 2.188 312 Q HA -0.333 4.004 4.340 -0.006 0.000 0.217 312 Q C 2.063 178.112 176.000 0.082 0.000 1.018 312 Q CA 2.321 58.161 55.803 0.063 0.000 0.910 312 Q CB -0.621 28.147 28.738 0.050 0.000 0.979 312 Q HN 0.465 nan 8.270 nan 0.000 0.413 313 Q N 0.071 119.898 119.800 0.044 0.000 2.291 313 Q HA -0.090 4.247 4.340 -0.006 0.000 0.205 313 Q C 1.825 177.858 176.000 0.055 0.000 0.970 313 Q CA 1.136 56.963 55.803 0.039 0.000 0.876 313 Q CB 0.231 28.982 28.738 0.021 0.000 0.935 313 Q HN 0.422 nan 8.270 nan 0.000 0.455 314 V N 0.022 119.969 119.914 0.055 0.000 2.548 314 V HA -0.237 3.880 4.120 -0.006 0.000 0.249 314 V C 2.064 178.231 176.094 0.121 0.000 1.055 314 V CA 1.503 63.837 62.300 0.055 0.000 1.065 314 V CB -1.009 30.823 31.823 0.015 0.000 0.681 314 V HN 0.410 nan 8.190 nan 0.000 0.462 315 Y N 0.864 121.155 120.300 -0.015 0.000 2.333 315 Y HA -0.251 4.295 4.550 -0.006 0.000 0.290 315 Y C 2.646 178.545 175.900 -0.001 0.000 1.144 315 Y CA 0.952 59.048 58.100 -0.006 0.000 1.228 315 Y CB 0.257 38.713 38.460 -0.007 0.000 0.985 315 Y HN 0.307 nan 8.280 nan 0.000 0.542 316 S N 0.118 115.902 115.700 0.139 0.000 2.414 316 S HA -0.089 4.377 4.470 -0.006 0.000 0.227 316 S C 1.609 176.236 174.600 0.045 0.000 1.022 316 S CA 0.549 58.768 58.200 0.032 0.000 0.958 316 S CB -0.093 63.110 63.200 0.005 0.000 0.797 316 S HN 0.313 nan 8.310 nan 0.000 0.493 317 L N 0.895 122.156 121.223 0.063 0.000 2.376 317 L HA 0.193 4.530 4.340 -0.006 0.000 0.219 317 L C 1.056 177.963 176.870 0.061 0.000 1.133 317 L CA 0.957 55.825 54.840 0.048 0.000 0.816 317 L CB -1.258 40.825 42.059 0.040 0.000 0.933 317 L HN 0.394 nan 8.230 nan 0.000 0.449 318 M N 0.889 120.550 119.600 0.101 0.000 3.445 318 M HA -0.002 4.474 4.480 -0.006 0.000 0.224 318 M C 0.676 177.033 176.300 0.096 0.000 1.551 318 M CA 0.379 55.750 55.300 0.118 0.000 1.671 318 M CB -0.276 32.448 32.600 0.207 0.000 1.159 318 M HN 0.258 nan 8.290 nan 0.000 0.547 328 Q N 1.865 121.725 119.800 0.100 0.000 2.597 328 Q HA 0.258 4.594 4.340 -0.006 0.000 0.227 328 Q C -0.503 175.591 176.000 0.155 0.000 0.803 328 Q CA -0.004 55.879 55.803 0.132 0.000 1.030 328 Q CB 1.286 30.122 28.738 0.164 0.000 1.559 328 Q HN 0.344 nan 8.270 nan 0.000 0.481 329 T N 0.291 114.946 114.554 0.170 0.000 2.788 329 T HA 0.010 4.357 4.350 -0.006 0.000 0.333 329 T C 1.290 176.099 174.700 0.181 0.000 1.090 329 T CA -0.427 61.809 62.100 0.227 0.000 1.094 329 T CB 0.467 69.491 68.868 0.261 0.000 0.999 329 T HN 0.688 nan 8.240 nan 0.000 0.549 330 M N 1.232 120.943 119.600 0.185 0.000 2.374 330 M HA -0.031 4.445 4.480 -0.006 0.000 0.264 330 M C 1.462 177.826 176.300 0.107 0.000 1.067 330 M CA 1.353 56.734 55.300 0.134 0.000 1.103 330 M CB -1.536 31.138 32.600 0.123 0.000 1.402 330 M HN 0.707 nan 8.290 nan 0.000 0.444 331 N N -0.562 118.209 118.700 0.119 0.000 2.336 331 N HA -0.100 4.637 4.740 -0.006 0.000 0.177 331 N C 1.443 177.030 175.510 0.129 0.000 1.018 331 N CA 0.591 53.702 53.050 0.102 0.000 0.878 331 N CB -0.224 38.304 38.487 0.068 0.000 0.997 331 N HN 0.386 nan 8.380 nan 0.000 0.433 332 Q N -0.095 119.778 119.800 0.121 0.000 2.508 332 Q HA -0.063 4.274 4.340 -0.006 0.000 0.214 332 Q C 0.542 176.659 176.000 0.196 0.000 0.979 332 Q CA 1.084 56.981 55.803 0.158 0.000 0.911 332 Q CB 0.108 28.917 28.738 0.118 0.000 0.969 332 Q HN 0.345 nan 8.270 nan 0.000 0.504 333 T N -0.463 114.162 114.554 0.119 0.000 3.045 333 T HA 0.097 4.443 4.350 -0.006 0.000 0.239 333 T C 1.517 176.219 174.700 0.003 0.000 1.008 333 T CA 0.046 62.154 62.100 0.013 0.000 1.143 333 T CB -0.016 68.801 68.868 -0.086 0.000 0.894 333 T HN 0.177 nan 8.240 nan 0.000 0.451 334 L N 0.761 122.010 121.223 0.044 0.000 2.349 334 L HA -0.097 4.239 4.340 -0.006 0.000 0.220 334 L C 2.158 179.104 176.870 0.126 0.000 1.130 334 L CA 1.369 56.239 54.840 0.051 0.000 0.791 334 L CB -0.411 41.688 42.059 0.066 0.000 0.918 334 L HN 0.405 nan 8.230 nan 0.000 0.444 335 Y N -0.048 120.271 120.300 0.032 0.000 2.353 335 Y HA -0.048 4.499 4.550 -0.006 0.000 0.294 335 Y C 2.500 178.428 175.900 0.047 0.000 1.135 335 Y CA 0.750 58.885 58.100 0.059 0.000 1.176 335 Y CB -0.026 38.451 38.460 0.028 0.000 1.124 335 Y HN -0.153 nan 8.280 nan 0.000 0.537 336 K N 0.249 120.491 120.400 -0.263 0.000 2.228 336 K HA -0.188 4.129 4.320 -0.006 0.000 0.205 336 K C 1.573 178.012 176.600 -0.269 0.000 1.045 336 K CA 1.785 57.846 56.287 -0.377 0.000 0.931 336 K CB -0.244 32.200 32.500 -0.094 0.000 0.727 336 K HN 0.363 nan 8.250 nan 0.000 0.458 337 L N -0.734 120.394 121.223 -0.158 0.000 2.179 337 L HA -0.098 4.239 4.340 -0.006 0.000 0.208 337 L C 1.984 178.840 176.870 -0.024 0.000 1.096 337 L CA 1.368 56.150 54.840 -0.096 0.000 0.779 337 L CB -0.423 41.584 42.059 -0.086 0.000 0.922 337 L HN 0.242 nan 8.230 nan 0.000 0.443 338 Y N 0.942 121.121 120.300 -0.202 0.000 2.448 338 Y HA -0.159 4.388 4.550 -0.006 0.000 0.289 338 Y C 2.195 177.973 175.900 -0.203 0.000 1.114 338 Y CA 0.168 58.175 58.100 -0.155 0.000 1.235 338 Y CB 0.284 38.695 38.460 -0.081 0.000 1.045 338 Y HN 0.218 nan 8.280 nan 0.000 0.554 339 K N 0.411 120.595 120.400 -0.359 0.000 2.585 339 K HA -0.218 4.098 4.320 -0.006 0.000 0.194 339 K C 1.409 177.886 176.600 -0.205 0.000 1.037 339 K CA 1.615 57.649 56.287 -0.421 0.000 0.964 339 K CB 0.018 32.115 32.500 -0.671 0.000 0.787 339 K HN 0.410 nan 8.250 nan 0.000 0.488 340 Q N 0.202 119.937 119.800 -0.107 0.000 2.580 340 Q HA 0.161 4.497 4.340 -0.006 0.000 0.239 340 Q C -0.052 175.956 176.000 0.014 0.000 0.873 340 Q CA 0.627 56.401 55.803 -0.049 0.000 0.951 340 Q CB 1.209 29.915 28.738 -0.053 0.000 1.172 340 Q HN 0.395 nan 8.270 nan 0.000 0.616 341 G N 0.390 109.242 108.800 0.087 0.000 2.720 341 G HA2 0.009 3.965 3.960 -0.006 0.000 0.207 341 G HA3 0.009 3.965 3.960 -0.006 0.000 0.207 341 G C -0.717 174.208 174.900 0.043 0.000 1.068 341 G CA 0.037 45.206 45.100 0.115 0.000 1.077 341 G HN 0.164 nan 8.290 nan 0.000 0.597 342 L N 0.338 121.572 121.223 0.017 0.000 3.099 342 L HA 0.528 4.865 4.340 -0.006 0.000 0.165 342 L C 1.408 178.214 176.870 -0.107 0.000 1.151 342 L CA 0.750 55.564 54.840 -0.043 0.000 0.878 342 L CB -0.556 41.477 42.059 -0.044 0.000 1.615 342 L HN 0.627 nan 8.230 nan 0.000 0.545 343 I N 0.121 120.604 120.570 -0.145 0.000 2.371 343 I HA 0.488 4.654 4.170 -0.006 0.000 0.290 343 I C 0.553 176.380 176.117 -0.484 0.000 1.028 343 I CA -0.502 60.666 61.300 -0.220 0.000 1.345 343 I CB 1.147 39.056 38.000 -0.153 0.000 1.407 343 I HN 0.318 nan 8.210 nan 0.000 0.501 344 T N 2.926 117.229 114.554 -0.419 0.000 2.748 344 T HA 0.084 4.431 4.350 -0.006 0.000 0.304 344 T C 0.896 175.281 174.700 -0.526 0.000 1.041 344 T CA -0.524 61.254 62.100 -0.538 0.000 1.033 344 T CB 1.286 69.999 68.868 -0.257 0.000 0.995 344 T HN 0.713 nan 8.240 nan 0.000 0.536 345 L N 0.340 121.310 121.223 -0.421 0.000 2.131 345 L HA 0.072 4.409 4.340 -0.006 0.000 0.210 345 L C 2.549 179.390 176.870 -0.049 0.000 1.092 345 L CA 1.954 56.727 54.840 -0.111 0.000 0.759 345 L CB -1.034 41.091 42.059 0.110 0.000 0.903 345 L HN 0.936 nan 8.230 nan 0.000 0.435 346 E N -0.558 119.602 120.200 -0.066 0.000 2.112 346 E HA -0.171 4.175 4.350 -0.006 0.000 0.190 346 E C 1.734 178.308 176.600 -0.043 0.000 0.979 346 E CA 1.401 57.779 56.400 -0.037 0.000 0.814 346 E CB -0.167 29.513 29.700 -0.033 0.000 0.762 346 E HN 0.504 nan 8.360 nan 0.000 0.460 347 D N -0.050 120.307 120.400 -0.071 0.000 2.269 347 D HA -0.045 4.592 4.640 -0.006 0.000 0.208 347 D C 1.193 177.462 176.300 -0.052 0.000 0.963 347 D CA 1.041 55.004 54.000 -0.063 0.000 0.864 347 D CB -0.001 40.751 40.800 -0.081 0.000 0.936 347 D HN 0.298 nan 8.370 nan 0.000 0.505 348 A N -0.108 122.677 122.820 -0.058 0.000 2.252 348 A HA 0.026 4.342 4.320 -0.006 0.000 0.207 348 A C 1.833 179.424 177.584 0.013 0.000 1.194 348 A CA 0.597 52.623 52.037 -0.018 0.000 0.809 348 A CB -0.027 18.977 19.000 0.007 0.000 0.814 348 A HN 0.051 nan 8.150 nan 0.000 0.482 349 M N -1.854 117.747 119.600 0.001 0.000 2.363 349 M HA 0.119 4.595 4.480 -0.006 0.000 0.243 349 M C 0.872 177.175 176.300 0.005 0.000 1.364 349 M CA 0.565 55.872 55.300 0.012 0.000 1.104 349 M CB -0.346 32.262 32.600 0.014 0.000 1.570 349 M HN 0.452 nan 8.290 nan 0.000 0.564 350 E N 0.605 120.801 120.200 -0.006 0.000 2.512 350 E HA 0.137 4.484 4.350 -0.006 0.000 0.195 350 E C 1.134 177.730 176.600 -0.007 0.000 1.083 350 E CA 0.432 56.827 56.400 -0.008 0.000 0.873 350 E CB 0.243 29.934 29.700 -0.016 0.000 0.897 350 E HN 0.390 nan 8.360 nan 0.000 0.514 351 A N 0.532 123.350 122.820 -0.003 0.000 2.425 351 A HA 0.083 4.400 4.320 -0.006 0.000 0.201 351 A C 0.908 178.500 177.584 0.014 0.000 1.431 351 A CA -0.321 51.716 52.037 -0.001 0.000 1.066 351 A CB 0.702 19.694 19.000 -0.012 0.000 1.318 351 A HN 0.088 nan 8.150 nan 0.000 0.534 352 S N 2.456 118.167 115.700 0.019 0.000 2.498 352 S HA 0.270 4.736 4.470 -0.006 0.000 0.281 352 S C -1.102 173.524 174.600 0.043 0.000 1.265 352 S CA -0.739 57.482 58.200 0.035 0.000 1.071 352 S CB 0.678 63.901 63.200 0.038 0.000 0.894 352 S HN 0.328 nan 8.310 nan 0.000 0.491 353 P HA 0.120 nan 4.420 nan 0.000 0.239 353 P C -0.453 176.893 177.300 0.076 0.000 1.184 353 P CA 0.585 63.727 63.100 0.070 0.000 0.760 353 P CB -0.202 31.552 31.700 0.090 0.000 0.884 354 D N -1.281 119.157 120.400 0.063 0.000 2.087 354 D HA 0.115 4.751 4.640 -0.006 0.000 0.161 354 D C -2.472 173.850 176.300 0.035 0.000 1.196 354 D CA -1.012 53.019 54.000 0.052 0.000 0.916 354 D CB 0.529 41.367 40.800 0.063 0.000 2.216 354 D HN -0.298 nan 8.370 nan 0.000 0.512 355 P HA -0.138 nan 4.420 nan 0.000 0.216 355 P C 1.241 178.548 177.300 0.012 0.000 1.153 355 P CA 0.976 64.089 63.100 0.022 0.000 0.848 355 P CB 0.292 32.003 31.700 0.018 0.000 0.787 356 K N 0.187 120.590 120.400 0.005 0.000 2.020 356 K HA -0.224 4.093 4.320 -0.006 0.000 0.212 356 K C 2.046 178.633 176.600 -0.022 0.000 1.050 356 K CA 1.594 57.876 56.287 -0.008 0.000 0.929 356 K CB -1.192 31.301 32.500 -0.011 0.000 0.714 356 K HN 0.305 nan 8.250 nan 0.000 0.443 357 E N 0.356 120.539 120.200 -0.028 0.000 2.114 357 E HA -0.196 4.151 4.350 -0.006 0.000 0.199 357 E C 1.000 177.577 176.600 -0.038 0.000 1.008 357 E CA 0.854 57.223 56.400 -0.050 0.000 0.810 357 E CB 0.048 29.717 29.700 -0.051 0.000 0.739 357 E HN 0.031 nan 8.360 nan 0.000 0.456 358 L N -0.181 121.035 121.223 -0.011 0.000 2.970 358 L HA 0.078 4.415 4.340 -0.006 0.000 0.214 358 L C 0.749 177.615 176.870 -0.006 0.000 1.317 358 L CA 1.115 55.952 54.840 -0.006 0.000 1.187 358 L CB 0.627 42.707 42.059 0.036 0.000 2.155 358 L HN 0.406 nan 8.230 nan 0.000 0.554 359 E N -1.039 119.168 120.200 0.011 0.000 3.916 359 E HA -0.349 3.997 4.350 -0.006 0.000 0.331 359 E C 0.757 177.349 176.600 -0.013 0.000 0.729 359 E CA 1.503 57.910 56.400 0.012 0.000 1.222 359 E CB -1.253 28.453 29.700 0.010 0.000 1.633 359 E HN 0.620 nan 8.360 nan 0.000 0.437 360 R N 0.083 120.560 120.500 -0.039 0.000 2.509 360 R HA 0.456 4.792 4.340 -0.006 0.000 0.300 360 R C 0.383 176.620 176.300 -0.104 0.000 0.985 360 R CA 0.170 56.233 56.100 -0.062 0.000 1.092 360 R CB 0.431 30.689 30.300 -0.069 0.000 1.237 360 R HN 0.216 nan 8.270 nan 0.000 0.546 361 M N 0.000 119.538 119.600 -0.103 0.000 2.572 361 M HA 0.000 4.477 4.480 -0.006 0.000 0.227 361 M CA 0.000 55.194 55.300 -0.176 0.000 0.988 361 M CB 0.000 32.357 32.600 -0.406 0.000 1.302 361 M HN 0.000 nan 8.290 nan 0.000 0.411