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 2vu1_1_C DATA FIRST_RESID 2 DATA SEQUENCE TPSIVIASAA RTAVGSFNGA FANTPAHELG ATVISAVLER AGVAAGEVNE DATA SEQUENCE VILGQVLPAG EGQNPARQAA MKAGVPQEAT AWGMNQLXGS GLRAVALGMQ DATA SEQUENCE QIATGDASII VAGGMESMSM APHCAHLRGG VKMGDFKMID TMIKDGLTDA DATA SEQUENCE FYGYHMGTTA ENVAKQWQLS RDEQDAFAVA SQNKAEAAQK DGRFKDEIVP DATA SEQUENCE FIVKGRKGDI TVDADEYIRH GATLDSMAKL RPAFDKEGTV TAGNASGLND DATA SEQUENCE GAAAALLMSE AEASRRGIQP LGRIVSWATV GVDPKVMGTG PIPASRKALE DATA SEQUENCE RAGWKIGDLD LVEANEAFAA QACAVNKDLG WDPSIVNVNG GAIAIGHPIG DATA SEQUENCE ASGARILNTL LFEMKRRGAR KGLATLCIGG GMGVAMCIES L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.712 174.700 0.019 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.877 68.868 0.015 0.000 0.612 3 P HA 0.087 nan 4.420 nan 0.000 0.213 3 P C 0.176 177.490 177.300 0.023 0.000 1.170 3 P CA 1.312 64.426 63.100 0.023 0.000 0.902 3 P CB -0.326 31.391 31.700 0.029 0.000 0.789 4 S N -1.162 114.552 115.700 0.025 0.000 3.388 4 S HA -0.135 4.335 4.470 0.001 0.000 0.569 4 S C -0.512 174.101 174.600 0.021 0.000 0.676 4 S CA -0.180 58.034 58.200 0.024 0.000 1.373 4 S CB -1.544 61.671 63.200 0.024 0.000 1.106 4 S HN 0.163 nan 8.310 nan 0.000 0.833 5 I N 5.810 126.392 120.570 0.021 0.000 2.498 5 I HA 0.687 4.857 4.170 0.001 0.000 0.290 5 I C 0.315 176.439 176.117 0.011 0.000 1.032 5 I CA -0.644 60.664 61.300 0.015 0.000 1.073 5 I CB 2.075 40.083 38.000 0.014 0.000 1.251 5 I HN 0.564 nan 8.210 nan 0.000 0.426 6 V N 3.887 123.804 119.914 0.005 0.000 2.994 6 V HA 0.634 4.754 4.120 0.001 0.000 0.318 6 V C -0.237 175.849 176.094 -0.012 0.000 1.085 6 V CA -0.766 61.533 62.300 -0.001 0.000 0.998 6 V CB 1.979 33.802 31.823 -0.000 0.000 1.063 6 V HN 0.548 nan 8.190 nan 0.000 0.447 7 I N 3.170 123.727 120.570 -0.022 0.000 2.281 7 I HA 0.398 4.569 4.170 0.001 0.000 0.293 7 I C 1.504 177.596 176.117 -0.041 0.000 1.085 7 I CA 0.066 61.344 61.300 -0.036 0.000 1.257 7 I CB 1.160 39.128 38.000 -0.052 0.000 1.430 7 I HN 0.927 nan 8.210 nan 0.000 0.489 8 A N 4.919 127.722 122.820 -0.028 0.000 1.877 8 A HA -0.055 4.266 4.320 0.001 0.000 0.216 8 A C 1.084 178.652 177.584 -0.028 0.000 1.186 8 A CA 1.651 53.675 52.037 -0.021 0.000 0.620 8 A CB -0.116 18.878 19.000 -0.009 0.000 0.822 8 A HN 0.694 nan 8.150 nan 0.000 0.443 9 S N -3.737 111.949 115.700 -0.024 0.000 2.625 9 S HA 0.777 5.247 4.470 0.001 0.000 0.271 9 S C -0.721 173.884 174.600 0.007 0.000 1.161 9 S CA -0.122 58.076 58.200 -0.005 0.000 0.820 9 S CB 1.269 64.491 63.200 0.037 0.000 1.137 9 S HN 1.749 nan 8.310 nan 0.000 0.470 10 A N -0.002 122.867 122.820 0.082 0.000 2.606 10 A HA 1.038 5.358 4.320 0.001 0.000 0.293 10 A C -0.771 176.987 177.584 0.290 0.000 1.082 10 A CA -0.461 51.658 52.037 0.137 0.000 0.685 10 A CB 0.951 19.988 19.000 0.062 0.000 1.284 10 A HN 2.430 nan 8.150 nan 0.000 0.408 11 A N 0.596 123.538 122.820 0.205 0.000 2.599 11 A HA 0.838 5.159 4.320 0.001 0.000 0.294 11 A C -0.806 176.833 177.584 0.092 0.000 1.055 11 A CA -0.187 51.945 52.037 0.157 0.000 0.683 11 A CB 1.151 20.211 19.000 0.099 0.000 1.278 11 A HN 1.958 nan 8.150 nan 0.000 0.412 12 R N -0.205 120.331 120.500 0.060 0.000 2.771 12 R HA 0.803 5.143 4.340 0.001 0.000 0.274 12 R C -0.018 176.295 176.300 0.021 0.000 0.987 12 R CA -0.005 56.112 56.100 0.029 0.000 0.908 12 R CB 1.263 31.579 30.300 0.028 0.000 1.213 12 R HN 1.009 nan 8.270 nan 0.000 0.468 13 T N -0.543 114.015 114.554 0.007 0.000 2.748 13 T HA 0.438 4.788 4.350 0.001 0.000 0.304 13 T C 0.824 175.566 174.700 0.070 0.000 1.041 13 T CA -0.251 61.873 62.100 0.040 0.000 1.033 13 T CB 0.676 69.513 68.868 -0.052 0.000 0.995 13 T HN 0.780 nan 8.240 nan 0.000 0.536 14 A N 0.923 123.826 122.820 0.139 0.000 2.466 14 A HA 0.482 4.802 4.320 0.001 0.000 0.238 14 A C 0.319 177.986 177.584 0.139 0.000 1.074 14 A CA -0.664 51.433 52.037 0.100 0.000 0.774 14 A CB -0.164 18.900 19.000 0.108 0.000 1.015 14 A HN 0.854 nan 8.150 nan 0.000 0.498 15 V N 2.043 121.969 119.914 0.020 0.000 2.406 15 V HA 0.492 4.612 4.120 0.001 0.000 0.272 15 V C 1.122 177.171 176.094 -0.074 0.000 1.043 15 V CA 0.216 62.525 62.300 0.015 0.000 0.915 15 V CB 0.925 32.736 31.823 -0.020 0.000 0.988 15 V HN 1.111 nan 8.190 nan 0.000 0.466 16 G N 3.400 112.116 108.800 -0.139 0.000 2.448 16 G HA2 0.467 4.428 3.960 0.001 0.000 0.285 16 G HA3 0.467 4.428 3.960 0.001 0.000 0.285 16 G C -0.092 174.712 174.900 -0.160 0.000 1.176 16 G CA -0.308 44.579 45.100 -0.355 0.000 0.852 16 G HN 0.642 nan 8.290 nan 0.000 0.530 17 S N -0.258 115.363 115.700 -0.131 0.000 2.632 17 S HA 0.323 4.793 4.470 0.001 0.000 0.271 17 S C -0.229 174.375 174.600 0.007 0.000 1.260 17 S CA -0.434 57.741 58.200 -0.042 0.000 1.010 17 S CB 0.935 64.169 63.200 0.057 0.000 0.965 17 S HN 0.436 nan 8.310 nan 0.000 0.534 18 F N 3.733 123.600 119.950 -0.138 0.000 2.590 18 F HA 0.026 4.553 4.527 0.001 0.000 0.389 18 F C 1.039 176.807 175.800 -0.054 0.000 1.049 18 F CA -0.254 57.689 58.000 -0.094 0.000 1.199 18 F CB -0.707 38.240 39.000 -0.089 0.000 1.058 18 F HN 0.631 nan 8.300 nan 0.000 0.556 19 N N 3.106 121.540 118.700 -0.444 0.000 2.727 19 N HA -0.205 4.536 4.740 0.001 0.000 0.249 19 N C 0.421 175.823 175.510 -0.180 0.000 1.048 19 N CA 0.867 53.690 53.050 -0.377 0.000 0.714 19 N CB -1.268 36.898 38.487 -0.535 0.000 0.959 19 N HN 0.827 nan 8.380 nan 0.000 0.544 20 G N -0.087 108.634 108.800 -0.131 0.000 3.441 20 G HA2 0.561 4.521 3.960 0.001 0.000 0.195 20 G HA3 0.561 4.521 3.960 0.001 0.000 0.195 20 G C 1.069 175.889 174.900 -0.133 0.000 1.633 20 G CA 0.488 45.517 45.100 -0.117 0.000 0.895 20 G HN 0.299 nan 8.290 nan 0.000 0.654 21 A N -0.642 122.034 122.820 -0.240 0.000 1.969 21 A HA 0.225 4.545 4.320 0.001 0.000 0.218 21 A C 1.375 178.914 177.584 -0.075 0.000 1.169 21 A CA 1.139 53.028 52.037 -0.246 0.000 0.635 21 A CB -0.368 18.352 19.000 -0.466 0.000 0.810 21 A HN 0.319 nan 8.150 nan 0.000 0.445 22 F N -0.595 119.326 119.950 -0.048 0.000 2.750 22 F HA 0.509 5.037 4.527 0.001 0.000 0.297 22 F C 1.912 177.662 175.800 -0.083 0.000 1.138 22 F CA -0.948 57.003 58.000 -0.081 0.000 1.346 22 F CB -1.104 37.799 39.000 -0.162 0.000 0.965 22 F HN 0.214 nan 8.300 nan 0.000 0.514 23 A N 0.673 123.520 122.820 0.045 0.000 1.927 23 A HA -0.236 4.084 4.320 0.001 0.000 0.220 23 A C 1.862 179.442 177.584 -0.006 0.000 1.185 23 A CA 2.042 54.060 52.037 -0.030 0.000 0.639 23 A CB -0.385 18.574 19.000 -0.068 0.000 0.820 23 A HN 0.404 nan 8.150 nan 0.000 0.451 24 N N -0.720 117.998 118.700 0.029 0.000 2.282 24 N HA 0.085 4.825 4.740 0.001 0.000 0.240 24 N C -0.932 174.591 175.510 0.022 0.000 1.182 24 N CA 0.129 53.190 53.050 0.018 0.000 0.874 24 N CB 0.818 39.316 38.487 0.018 0.000 1.126 24 N HN 0.241 nan 8.380 nan 0.000 0.516 25 T N 2.626 117.190 114.554 0.016 0.000 2.743 25 T HA 0.326 4.676 4.350 0.001 0.000 0.292 25 T C -2.494 172.128 174.700 -0.130 0.000 0.972 25 T CA -1.309 60.760 62.100 -0.051 0.000 0.967 25 T CB 1.942 70.735 68.868 -0.125 0.000 0.926 25 T HN -0.039 nan 8.240 nan 0.000 0.459 26 P HA 0.105 nan 4.420 nan 0.000 0.265 26 P C 0.687 177.828 177.300 -0.266 0.000 1.187 26 P CA -0.104 62.883 63.100 -0.188 0.000 0.766 26 P CB 0.476 32.005 31.700 -0.284 0.000 0.820 27 A N 3.821 126.553 122.820 -0.147 0.000 1.892 27 A HA -0.264 4.057 4.320 0.001 0.000 0.218 27 A C 1.970 179.457 177.584 -0.162 0.000 1.188 27 A CA 2.015 53.966 52.037 -0.144 0.000 0.631 27 A CB -1.775 17.194 19.000 -0.053 0.000 0.822 27 A HN 0.813 nan 8.150 nan 0.000 0.447 28 H N -0.872 118.157 119.070 -0.069 0.000 2.456 28 H HA -0.033 4.523 4.556 0.001 0.000 0.296 28 H C 1.523 176.830 175.328 -0.036 0.000 1.079 28 H CA 1.357 57.375 56.048 -0.049 0.000 1.322 28 H CB -0.422 29.325 29.762 -0.025 0.000 1.388 28 H HN 0.653 nan 8.280 nan 0.000 0.538 29 E N 1.077 120.972 120.200 -0.508 0.000 2.047 29 E HA -0.077 4.274 4.350 0.001 0.000 0.191 29 E C 2.643 179.212 176.600 -0.051 0.000 0.987 29 E CA 1.023 57.304 56.400 -0.198 0.000 0.799 29 E CB 0.069 29.684 29.700 -0.141 0.000 0.752 29 E HN 0.446 nan 8.360 nan 0.000 0.449 30 L N 0.509 121.502 121.223 -0.384 0.000 2.046 30 L HA -0.116 4.225 4.340 0.001 0.000 0.208 30 L C 2.622 179.383 176.870 -0.182 0.000 1.077 30 L CA 1.188 55.719 54.840 -0.515 0.000 0.747 30 L CB -0.925 40.738 42.059 -0.660 0.000 0.896 30 L HN 0.221 nan 8.230 nan 0.000 0.432 31 G N 0.064 108.785 108.800 -0.131 0.000 2.514 31 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 31 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 31 G C 1.793 176.690 174.900 -0.006 0.000 1.198 31 G CA 1.024 46.092 45.100 -0.053 0.000 0.780 31 G HN 0.465 nan 8.290 nan 0.000 0.565 32 A N -0.049 122.789 122.820 0.030 0.000 1.908 32 A HA -0.076 4.245 4.320 0.001 0.000 0.218 32 A C 2.527 180.139 177.584 0.047 0.000 1.181 32 A CA 2.637 54.703 52.037 0.048 0.000 0.627 32 A CB -1.104 17.939 19.000 0.072 0.000 0.818 32 A HN 0.333 nan 8.150 nan 0.000 0.445 33 T N -0.437 114.168 114.554 0.084 0.000 2.720 33 T HA -0.124 4.227 4.350 0.001 0.000 0.268 33 T C 1.802 176.536 174.700 0.057 0.000 1.037 33 T CA 1.709 63.866 62.100 0.095 0.000 1.144 33 T CB -0.370 68.649 68.868 0.252 0.000 0.864 33 T HN 0.177 nan 8.240 nan 0.000 0.444 34 V N 0.858 120.793 119.914 0.036 0.000 2.809 34 V HA -0.019 4.101 4.120 0.001 0.000 0.256 34 V C 2.202 178.306 176.094 0.017 0.000 1.080 34 V CA 0.994 63.307 62.300 0.022 0.000 1.102 34 V CB -0.572 31.251 31.823 0.000 0.000 0.705 34 V HN 0.476 nan 8.190 nan 0.000 0.475 35 I N -0.066 120.510 120.570 0.010 0.000 2.233 35 I HA -0.163 4.007 4.170 0.001 0.000 0.243 35 I C 2.538 178.662 176.117 0.011 0.000 1.093 35 I CA 1.415 62.717 61.300 0.004 0.000 1.380 35 I CB -0.341 37.658 38.000 -0.001 0.000 1.067 35 I HN 0.221 nan 8.210 nan 0.000 0.413 36 S N 0.947 116.656 115.700 0.015 0.000 2.382 36 S HA -0.174 4.296 4.470 0.001 0.000 0.228 36 S C 2.221 176.832 174.600 0.019 0.000 1.027 36 S CA 1.273 59.481 58.200 0.014 0.000 0.991 36 S CB -0.422 62.784 63.200 0.011 0.000 0.823 36 S HN 0.532 nan 8.310 nan 0.000 0.469 37 A N 1.822 124.658 122.820 0.026 0.000 1.858 37 A HA -0.067 4.253 4.320 0.001 0.000 0.216 37 A C 2.502 180.112 177.584 0.044 0.000 1.190 37 A CA 1.790 53.848 52.037 0.035 0.000 0.617 37 A CB -1.210 17.814 19.000 0.041 0.000 0.827 37 A HN 0.561 nan 8.150 nan 0.000 0.443 38 V N -1.666 118.274 119.914 0.043 0.000 2.407 38 V HA -0.226 3.895 4.120 0.001 0.000 0.248 38 V C 2.298 178.411 176.094 0.032 0.000 1.055 38 V CA 2.084 64.411 62.300 0.045 0.000 1.049 38 V CB -1.030 30.812 31.823 0.031 0.000 0.662 38 V HN 0.427 nan 8.190 nan 0.000 0.455 39 L N 0.094 121.330 121.223 0.022 0.000 2.027 39 L HA -0.119 4.221 4.340 0.001 0.000 0.206 39 L C 2.945 179.827 176.870 0.020 0.000 1.074 39 L CA 2.332 57.181 54.840 0.017 0.000 0.745 39 L CB -0.677 41.389 42.059 0.011 0.000 0.898 39 L HN 0.409 nan 8.230 nan 0.000 0.433 40 E N 0.261 120.474 120.200 0.022 0.000 2.110 40 E HA -0.228 4.122 4.350 0.001 0.000 0.193 40 E C 2.318 178.937 176.600 0.031 0.000 0.988 40 E CA 1.039 57.452 56.400 0.022 0.000 0.804 40 E CB 0.143 29.855 29.700 0.020 0.000 0.745 40 E HN 0.366 nan 8.360 nan 0.000 0.458 41 R N -0.575 119.951 120.500 0.043 0.000 2.148 41 R HA -0.008 4.332 4.340 0.001 0.000 0.223 41 R C 1.981 178.311 176.300 0.050 0.000 1.088 41 R CA 0.950 57.086 56.100 0.060 0.000 0.985 41 R CB 0.062 30.419 30.300 0.095 0.000 0.880 41 R HN 0.078 nan 8.270 nan 0.000 0.451 42 A N -0.374 122.468 122.820 0.036 0.000 2.220 42 A HA 0.269 4.589 4.320 0.001 0.000 0.211 42 A C 1.304 178.900 177.584 0.020 0.000 1.176 42 A CA 0.610 52.662 52.037 0.025 0.000 0.834 42 A CB 0.289 19.299 19.000 0.017 0.000 0.868 42 A HN 0.361 nan 8.150 nan 0.000 0.488 43 G N -0.898 107.914 108.800 0.020 0.000 2.160 43 G HA2 -0.151 3.810 3.960 0.001 0.000 0.244 43 G HA3 -0.151 3.810 3.960 0.001 0.000 0.244 43 G C -0.020 174.887 174.900 0.012 0.000 1.022 43 G CA 0.216 45.325 45.100 0.015 0.000 0.741 43 G HN 0.823 nan 8.290 nan 0.000 0.508 44 V N 0.454 120.375 119.914 0.012 0.000 2.483 44 V HA 0.796 4.917 4.120 0.001 0.000 0.295 44 V C 0.888 176.987 176.094 0.008 0.000 1.035 44 V CA -0.384 61.921 62.300 0.009 0.000 0.896 44 V CB 1.690 33.517 31.823 0.008 0.000 0.986 44 V HN 1.123 nan 8.190 nan 0.000 0.447 45 A N 3.474 126.298 122.820 0.007 0.000 2.440 45 A HA 0.606 4.926 4.320 0.001 0.000 0.251 45 A C 1.508 179.095 177.584 0.006 0.000 1.089 45 A CA 0.329 52.370 52.037 0.006 0.000 0.779 45 A CB 0.569 19.572 19.000 0.006 0.000 1.022 45 A HN 1.385 nan 8.150 nan 0.000 0.492 46 A N 2.630 125.454 122.820 0.006 0.000 1.986 46 A HA -0.016 4.305 4.320 0.001 0.000 0.220 46 A C 2.078 179.665 177.584 0.005 0.000 1.171 46 A CA 2.170 54.209 52.037 0.005 0.000 0.640 46 A CB -0.985 18.018 19.000 0.005 0.000 0.811 46 A HN 1.497 nan 8.150 nan 0.000 0.451 47 G N -0.813 107.990 108.800 0.006 0.000 2.625 47 G HA2 -0.052 3.908 3.960 0.001 0.000 0.214 47 G HA3 -0.052 3.908 3.960 0.001 0.000 0.214 47 G C 1.113 176.017 174.900 0.007 0.000 1.132 47 G CA 0.767 45.871 45.100 0.006 0.000 0.782 47 G HN 0.731 nan 8.290 nan 0.000 0.538 48 E N -0.430 119.774 120.200 0.006 0.000 2.476 48 E HA 0.130 4.481 4.350 0.001 0.000 0.199 48 E C 0.062 176.666 176.600 0.007 0.000 1.021 48 E CA -0.342 56.062 56.400 0.007 0.000 0.907 48 E CB 0.940 30.643 29.700 0.006 0.000 0.974 48 E HN 0.161 nan 8.360 nan 0.000 0.489 49 V N 2.704 122.621 119.914 0.005 0.000 2.521 49 V HA -0.035 4.085 4.120 0.001 0.000 0.286 49 V C 0.809 176.908 176.094 0.009 0.000 1.034 49 V CA 0.418 62.720 62.300 0.003 0.000 1.045 49 V CB 0.840 32.662 31.823 -0.001 0.000 0.974 49 V HN 0.220 nan 8.190 nan 0.000 0.480 50 N N 3.321 122.029 118.700 0.012 0.000 2.251 50 N HA 0.051 4.792 4.740 0.001 0.000 0.181 50 N C 0.432 175.962 175.510 0.033 0.000 1.019 50 N CA 0.436 53.500 53.050 0.023 0.000 0.862 50 N CB 0.452 38.956 38.487 0.027 0.000 0.992 50 N HN 0.802 nan 8.380 nan 0.000 0.429 51 E N -0.177 120.037 120.200 0.024 0.000 2.372 51 E HA 0.403 4.754 4.350 0.001 0.000 0.279 51 E C -1.930 174.650 176.600 -0.033 0.000 0.946 51 E CA -0.577 55.843 56.400 0.033 0.000 0.769 51 E CB 2.045 31.803 29.700 0.097 0.000 1.230 51 E HN -0.275 nan 8.360 nan 0.000 0.442 52 V N 4.686 124.557 119.914 -0.071 0.000 2.448 52 V HA 0.496 4.616 4.120 0.001 0.000 0.295 52 V C -0.434 175.456 176.094 -0.340 0.000 1.025 52 V CA -0.532 61.678 62.300 -0.150 0.000 0.859 52 V CB 1.495 33.262 31.823 -0.093 0.000 0.988 52 V HN 0.554 nan 8.190 nan 0.000 0.431 53 I N 6.234 126.541 120.570 -0.438 0.000 2.410 53 I HA 0.499 4.669 4.170 0.001 0.000 0.286 53 I C -0.894 174.932 176.117 -0.485 0.000 1.009 53 I CA -0.374 60.459 61.300 -0.778 0.000 1.111 53 I CB 1.635 39.039 38.000 -0.994 0.000 1.262 53 I HN 0.296 nan 8.210 nan 0.000 0.443 54 L N 5.461 126.442 121.223 -0.403 0.000 2.376 54 L HA 0.524 4.865 4.340 0.001 0.000 0.275 54 L C 0.584 177.353 176.870 -0.169 0.000 0.987 54 L CA -0.700 54.004 54.840 -0.227 0.000 0.828 54 L CB 2.006 43.979 42.059 -0.143 0.000 1.249 54 L HN 0.689 nan 8.230 nan 0.000 0.409 55 G N 2.484 111.200 108.800 -0.140 0.000 2.313 55 G HA2 0.280 4.240 3.960 0.001 0.000 0.250 55 G HA3 0.280 4.240 3.960 0.001 0.000 0.250 55 G C -0.613 174.250 174.900 -0.061 0.000 1.281 55 G CA 0.132 45.182 45.100 -0.085 0.000 0.917 55 G HN 0.648 nan 8.290 nan 0.000 0.501 56 Q N 1.866 121.645 119.800 -0.035 0.000 2.327 56 Q HA 0.329 4.670 4.340 0.001 0.000 0.265 56 Q C -0.570 175.424 176.000 -0.010 0.000 0.993 56 Q CA -0.789 54.998 55.803 -0.027 0.000 0.885 56 Q CB 2.035 30.762 28.738 -0.018 0.000 1.379 56 Q HN 0.282 nan 8.270 nan 0.000 0.408 57 V N 3.724 123.627 119.914 -0.018 0.000 3.085 57 V HA 0.137 4.258 4.120 0.001 0.000 0.245 57 V C 0.555 176.647 176.094 -0.004 0.000 1.114 57 V CA 0.602 62.897 62.300 -0.009 0.000 1.108 57 V CB 0.413 32.224 31.823 -0.019 0.000 0.798 57 V HN 0.680 nan 8.190 nan 0.000 0.471 58 L N 2.457 123.675 121.223 -0.007 0.000 2.679 58 L HA 0.337 4.678 4.340 0.001 0.000 0.238 58 L C -1.936 174.940 176.870 0.010 0.000 1.330 58 L CA -0.735 54.105 54.840 0.000 0.000 0.935 58 L CB 1.208 43.265 42.059 -0.003 0.000 1.243 58 L HN 0.185 nan 8.230 nan 0.000 0.484 59 P HA 0.107 nan 4.420 nan 0.000 0.262 59 P C 0.547 177.864 177.300 0.028 0.000 1.304 59 P CA 0.031 63.145 63.100 0.024 0.000 0.859 59 P CB 0.497 32.211 31.700 0.023 0.000 1.310 60 A N 0.696 123.531 122.820 0.025 0.000 2.524 60 A HA 0.453 4.773 4.320 0.001 0.000 0.250 60 A C 1.592 179.198 177.584 0.036 0.000 1.078 60 A CA 0.676 52.730 52.037 0.029 0.000 0.761 60 A CB -1.104 17.912 19.000 0.027 0.000 1.012 60 A HN 0.339 nan 8.150 nan 0.000 0.500 61 G N 1.617 110.438 108.800 0.036 0.000 2.189 61 G HA2 -0.325 3.636 3.960 0.001 0.000 0.267 61 G HA3 -0.325 3.636 3.960 0.001 0.000 0.267 61 G C 0.714 175.639 174.900 0.042 0.000 0.975 61 G CA 0.946 46.070 45.100 0.039 0.000 0.644 61 G HN 0.925 nan 8.290 nan 0.000 0.537 62 E N 0.178 120.405 120.200 0.045 0.000 2.481 62 E HA 0.411 4.762 4.350 0.001 0.000 0.195 62 E C 1.478 178.093 176.600 0.026 0.000 1.047 62 E CA 1.060 57.497 56.400 0.061 0.000 0.867 62 E CB -0.145 29.607 29.700 0.087 0.000 0.858 62 E HN 1.703 nan 8.360 nan 0.000 0.513 63 G N 0.552 109.359 108.800 0.011 0.000 2.566 63 G HA2 -0.248 3.712 3.960 0.001 0.000 0.599 63 G HA3 -0.248 3.712 3.960 0.001 0.000 0.599 63 G C -0.966 173.924 174.900 -0.018 0.000 1.292 63 G CA -0.605 44.489 45.100 -0.009 0.000 0.922 63 G HN 0.221 nan 8.290 nan 0.000 0.514 64 Q N 0.380 120.166 119.800 -0.023 0.000 2.263 64 Q HA 0.187 4.528 4.340 0.001 0.000 0.289 64 Q C 0.973 176.957 176.000 -0.026 0.000 1.061 64 Q CA 0.695 56.488 55.803 -0.017 0.000 0.927 64 Q CB 0.182 28.910 28.738 -0.016 0.000 1.154 64 Q HN 0.884 nan 8.270 nan 0.000 0.378 65 N N 3.508 122.207 118.700 -0.002 0.000 2.637 65 N HA -0.167 4.573 4.740 0.001 0.000 0.287 65 N C -2.299 173.200 175.510 -0.019 0.000 1.130 65 N CA -0.030 53.026 53.050 0.011 0.000 0.764 65 N CB -0.099 38.406 38.487 0.029 0.000 0.935 65 N HN 0.401 nan 8.380 nan 0.000 0.558 66 P HA -0.145 nan 4.420 nan 0.000 0.218 66 P C 1.092 178.386 177.300 -0.011 0.000 1.146 66 P CA 1.978 65.060 63.100 -0.031 0.000 0.813 66 P CB 0.017 31.736 31.700 0.032 0.000 0.778 67 A N -0.245 122.573 122.820 -0.003 0.000 1.902 67 A HA -0.207 4.114 4.320 0.001 0.000 0.217 67 A C 2.396 179.972 177.584 -0.014 0.000 1.181 67 A CA 1.818 53.845 52.037 -0.016 0.000 0.623 67 A CB -0.993 17.986 19.000 -0.035 0.000 0.818 67 A HN 0.027 nan 8.150 nan 0.000 0.443 68 R N 0.121 120.617 120.500 -0.007 0.000 2.115 68 R HA -0.083 4.257 4.340 0.001 0.000 0.230 68 R C 2.161 178.440 176.300 -0.036 0.000 1.111 68 R CA 1.939 58.033 56.100 -0.009 0.000 0.976 68 R CB -0.539 29.762 30.300 0.001 0.000 0.870 68 R HN 0.698 nan 8.270 nan 0.000 0.445 69 Q N -0.655 119.093 119.800 -0.087 0.000 2.079 69 Q HA -0.035 4.306 4.340 0.001 0.000 0.200 69 Q C 2.115 178.099 176.000 -0.027 0.000 0.974 69 Q CA 1.516 57.219 55.803 -0.165 0.000 0.840 69 Q CB -0.189 28.233 28.738 -0.527 0.000 0.898 69 Q HN 0.437 nan 8.270 nan 0.000 0.430 70 A N 1.366 124.215 122.820 0.049 0.000 1.902 70 A HA -0.102 4.218 4.320 0.001 0.000 0.217 70 A C 2.334 179.945 177.584 0.045 0.000 1.181 70 A CA 1.539 53.636 52.037 0.100 0.000 0.623 70 A CB -0.764 18.279 19.000 0.072 0.000 0.818 70 A HN 0.385 nan 8.150 nan 0.000 0.443 71 A N -0.721 122.108 122.820 0.014 0.000 1.877 71 A HA -0.131 4.189 4.320 0.001 0.000 0.216 71 A C 2.230 179.821 177.584 0.011 0.000 1.186 71 A CA 1.975 54.014 52.037 0.005 0.000 0.620 71 A CB -0.479 18.519 19.000 -0.003 0.000 0.822 71 A HN 0.438 nan 8.150 nan 0.000 0.443 72 M N -1.014 118.592 119.600 0.009 0.000 2.200 72 M HA -0.076 4.404 4.480 0.001 0.000 0.265 72 M C 2.117 178.428 176.300 0.019 0.000 1.066 72 M CA 1.750 57.055 55.300 0.009 0.000 1.127 72 M CB -0.841 31.758 32.600 -0.002 0.000 1.379 72 M HN 0.400 nan 8.290 nan 0.000 0.420 73 K N 1.173 121.595 120.400 0.037 0.000 2.147 73 K HA -0.012 4.308 4.320 0.001 0.000 0.205 73 K C 1.614 178.236 176.600 0.036 0.000 1.049 73 K CA 1.642 57.960 56.287 0.052 0.000 0.936 73 K CB -0.448 32.117 32.500 0.107 0.000 0.722 73 K HN 0.231 nan 8.250 nan 0.000 0.446 74 A N -0.641 122.198 122.820 0.032 0.000 2.235 74 A HA 0.289 4.610 4.320 0.001 0.000 0.208 74 A C 1.277 178.868 177.584 0.013 0.000 1.172 74 A CA 0.755 52.804 52.037 0.021 0.000 0.786 74 A CB -0.658 18.353 19.000 0.019 0.000 0.804 74 A HN 0.533 nan 8.150 nan 0.000 0.479 75 G N -1.240 107.568 108.800 0.012 0.000 2.137 75 G HA2 -0.188 3.772 3.960 0.001 0.000 0.237 75 G HA3 -0.188 3.772 3.960 0.001 0.000 0.237 75 G C 0.104 175.008 174.900 0.007 0.000 1.002 75 G CA 0.038 45.143 45.100 0.008 0.000 0.702 75 G HN 0.818 nan 8.290 nan 0.000 0.515 76 V N 2.350 122.269 119.914 0.007 0.000 2.572 76 V HA 0.348 4.469 4.120 0.001 0.000 0.291 76 V C -0.746 175.352 176.094 0.007 0.000 1.039 76 V CA -0.914 61.389 62.300 0.006 0.000 1.055 76 V CB 0.856 32.682 31.823 0.004 0.000 0.969 76 V HN 0.313 nan 8.190 nan 0.000 0.482 77 P HA 0.079 nan 4.420 nan 0.000 0.272 77 P C 0.665 177.970 177.300 0.009 0.000 1.223 77 P CA -0.370 62.734 63.100 0.008 0.000 0.784 77 P CB 0.539 32.244 31.700 0.008 0.000 0.923 78 Q N 0.905 120.709 119.800 0.008 0.000 2.308 78 Q HA -0.235 4.105 4.340 0.001 0.000 0.209 78 Q C 0.750 176.757 176.000 0.012 0.000 0.985 78 Q CA 1.758 57.566 55.803 0.009 0.000 0.881 78 Q CB -0.519 28.223 28.738 0.006 0.000 0.917 78 Q HN 0.365 nan 8.270 nan 0.000 0.443 79 E N 1.354 121.561 120.200 0.012 0.000 2.274 79 E HA 0.094 4.445 4.350 0.001 0.000 0.194 79 E C 0.625 177.237 176.600 0.019 0.000 0.996 79 E CA 0.824 57.232 56.400 0.013 0.000 0.840 79 E CB -0.065 29.642 29.700 0.011 0.000 0.772 79 E HN 0.543 nan 8.360 nan 0.000 0.491 80 A N 0.451 123.283 122.820 0.020 0.000 2.292 80 A HA 0.447 4.768 4.320 0.001 0.000 0.265 80 A C 0.684 178.292 177.584 0.040 0.000 1.133 80 A CA 0.134 52.188 52.037 0.028 0.000 0.807 80 A CB 0.146 19.159 19.000 0.022 0.000 1.102 80 A HN 0.209 nan 8.150 nan 0.000 0.502 81 T N -3.109 111.481 114.554 0.060 0.000 2.910 81 T HA 0.824 5.175 4.350 0.001 0.000 0.287 81 T C -0.480 174.286 174.700 0.111 0.000 1.050 81 T CA -0.153 62.003 62.100 0.093 0.000 1.011 81 T CB 1.725 70.668 68.868 0.124 0.000 1.195 81 T HN 2.124 nan 8.240 nan 0.000 0.540 82 A N 0.951 123.869 122.820 0.164 0.000 2.566 82 A HA 0.725 5.045 4.320 0.001 0.000 0.297 82 A C -1.632 176.111 177.584 0.265 0.000 1.059 82 A CA -1.082 51.030 52.037 0.125 0.000 0.691 82 A CB 1.225 20.248 19.000 0.038 0.000 1.282 82 A HN 1.144 nan 8.150 nan 0.000 0.401 83 W N 0.909 122.198 121.300 -0.018 0.000 3.074 83 W HA 0.763 5.423 4.660 0.001 0.000 0.332 83 W C -0.377 176.131 176.519 -0.019 0.000 1.253 83 W CA -0.891 56.443 57.345 -0.019 0.000 1.180 83 W CB 1.049 30.498 29.460 -0.018 0.000 1.445 83 W HN 1.322 nan 8.180 nan 0.000 0.573 84 G N 1.251 110.190 108.800 0.232 0.000 2.453 84 G HA2 0.785 4.746 3.960 0.001 0.000 0.323 84 G HA3 0.785 4.746 3.960 0.001 0.000 0.323 84 G C -1.237 173.792 174.900 0.215 0.000 1.198 84 G CA -1.004 44.150 45.100 0.090 0.000 0.959 84 G HN 0.560 nan 8.290 nan 0.000 0.482 85 M N -0.045 119.615 119.600 0.100 0.000 2.664 85 M HA 0.707 5.187 4.480 0.001 0.000 0.279 85 M C -1.288 175.051 176.300 0.064 0.000 1.275 85 M CA -1.425 53.964 55.300 0.148 0.000 0.829 85 M CB 2.212 34.955 32.600 0.239 0.000 1.727 85 M HN 0.361 nan 8.290 nan 0.000 0.459 86 N N 0.561 119.304 118.700 0.072 0.000 2.571 86 N HA 0.300 5.040 4.740 0.001 0.000 0.286 86 N C -1.898 173.646 175.510 0.057 0.000 1.138 86 N CA -0.088 52.990 53.050 0.047 0.000 0.859 86 N CB 1.687 40.199 38.487 0.041 0.000 1.414 86 N HN 0.926 nan 8.380 nan 0.000 0.529 87 Q N 4.982 124.813 119.800 0.051 0.000 2.354 87 Q HA 0.369 4.710 4.340 0.001 0.000 0.372 87 Q C -0.172 175.866 176.000 0.064 0.000 0.923 87 Q CA -0.414 55.428 55.803 0.066 0.000 1.123 87 Q CB -0.014 28.768 28.738 0.072 0.000 1.298 87 Q HN 0.758 nan 8.270 nan 0.000 0.419 91 S N 0.767 116.476 115.700 0.014 0.000 2.359 91 S HA -0.052 4.418 4.470 0.001 0.000 0.224 91 S C 2.464 177.038 174.600 -0.044 0.000 1.035 91 S CA 1.833 60.026 58.200 -0.013 0.000 1.018 91 S CB -0.403 62.786 63.200 -0.017 0.000 0.876 91 S HN 0.650 nan 8.310 nan 0.000 0.448 92 G N 0.937 109.711 108.800 -0.043 0.000 2.422 92 G HA2 -0.101 3.860 3.960 0.001 0.000 0.218 92 G HA3 -0.101 3.860 3.960 0.001 0.000 0.218 92 G C 1.365 176.231 174.900 -0.057 0.000 1.140 92 G CA 0.536 45.601 45.100 -0.059 0.000 0.775 92 G HN 0.380 nan 8.290 nan 0.000 0.545 93 L N 0.210 121.415 121.223 -0.031 0.000 2.095 93 L HA 0.279 4.619 4.340 0.001 0.000 0.204 93 L C 2.697 179.519 176.870 -0.080 0.000 1.080 93 L CA 1.363 56.185 54.840 -0.030 0.000 0.759 93 L CB -0.425 41.646 42.059 0.020 0.000 0.914 93 L HN 0.144 nan 8.230 nan 0.000 0.439 94 R N 0.209 120.661 120.500 -0.080 0.000 2.105 94 R HA -0.106 4.234 4.340 0.001 0.000 0.239 94 R C 2.131 178.300 176.300 -0.217 0.000 1.135 94 R CA 1.681 57.685 56.100 -0.160 0.000 0.967 94 R CB -0.850 29.400 30.300 -0.083 0.000 0.861 94 R HN 0.448 nan 8.270 nan 0.000 0.442 95 A N -0.429 122.284 122.820 -0.178 0.000 1.972 95 A HA -0.094 4.226 4.320 0.001 0.000 0.219 95 A C 2.288 179.733 177.584 -0.230 0.000 1.169 95 A CA 1.678 53.575 52.037 -0.234 0.000 0.635 95 A CB -0.589 18.261 19.000 -0.251 0.000 0.810 95 A HN 0.194 nan 8.150 nan 0.000 0.446 96 V N -0.326 119.475 119.914 -0.188 0.000 2.407 96 V HA -0.235 3.885 4.120 0.001 0.000 0.248 96 V C 2.999 178.967 176.094 -0.210 0.000 1.055 96 V CA 1.886 64.088 62.300 -0.163 0.000 1.049 96 V CB -1.091 30.667 31.823 -0.108 0.000 0.662 96 V HN 0.617 nan 8.190 nan 0.000 0.455 97 A N -0.370 122.252 122.820 -0.329 0.000 1.929 97 A HA -0.075 4.246 4.320 0.001 0.000 0.216 97 A C 2.186 179.495 177.584 -0.458 0.000 1.176 97 A CA 1.396 53.096 52.037 -0.561 0.000 0.628 97 A CB -0.439 17.831 19.000 -1.217 0.000 0.816 97 A HN 0.493 nan 8.150 nan 0.000 0.444 98 L N -0.613 120.402 121.223 -0.346 0.000 2.083 98 L HA -0.109 4.231 4.340 0.001 0.000 0.209 98 L C 2.809 179.645 176.870 -0.057 0.000 1.083 98 L CA 1.035 55.788 54.840 -0.145 0.000 0.752 98 L CB -0.722 41.319 42.059 -0.028 0.000 0.899 98 L HN 0.482 nan 8.230 nan 0.000 0.433 99 G N -0.355 108.378 108.800 -0.112 0.000 2.421 99 G HA2 -0.304 3.657 3.960 0.001 0.000 0.216 99 G HA3 -0.304 3.657 3.960 0.001 0.000 0.216 99 G C 1.604 176.475 174.900 -0.048 0.000 1.171 99 G CA 0.710 45.765 45.100 -0.075 0.000 0.775 99 G HN 0.183 nan 8.290 nan 0.000 0.543 100 M N 0.520 120.075 119.600 -0.075 0.000 2.106 100 M HA -0.145 4.335 4.480 0.001 0.000 0.259 100 M C 2.470 178.767 176.300 -0.005 0.000 1.068 100 M CA 1.840 57.117 55.300 -0.039 0.000 1.100 100 M CB -0.787 31.784 32.600 -0.048 0.000 1.351 100 M HN 0.351 nan 8.290 nan 0.000 0.404 101 Q N -0.298 119.495 119.800 -0.012 0.000 2.084 101 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 101 Q C 2.049 178.075 176.000 0.044 0.000 0.978 101 Q CA 1.649 57.472 55.803 0.033 0.000 0.844 101 Q CB -0.140 28.620 28.738 0.037 0.000 0.898 101 Q HN 0.567 nan 8.270 nan 0.000 0.426 102 Q N 0.355 120.184 119.800 0.048 0.000 2.077 102 Q HA -0.183 4.158 4.340 0.001 0.000 0.206 102 Q C 2.084 178.108 176.000 0.040 0.000 0.989 102 Q CA 1.494 57.333 55.803 0.059 0.000 0.853 102 Q CB -0.416 28.368 28.738 0.078 0.000 0.907 102 Q HN 0.468 nan 8.270 nan 0.000 0.418 103 I N 0.539 121.126 120.570 0.028 0.000 2.286 103 I HA -0.182 3.988 4.170 0.001 0.000 0.245 103 I C 2.343 178.475 176.117 0.026 0.000 1.104 103 I CA 0.994 62.308 61.300 0.023 0.000 1.397 103 I CB -0.505 37.503 38.000 0.014 0.000 1.072 103 I HN 0.058 nan 8.210 nan 0.000 0.417 104 A N 0.673 123.512 122.820 0.031 0.000 1.978 104 A HA -0.214 4.107 4.320 0.001 0.000 0.220 104 A C 2.281 179.886 177.584 0.036 0.000 1.170 104 A CA 2.343 54.402 52.037 0.037 0.000 0.636 104 A CB -1.208 17.822 19.000 0.051 0.000 0.810 104 A HN 0.530 nan 8.150 nan 0.000 0.448 105 T N -3.997 110.579 114.554 0.037 0.000 3.144 105 T HA 0.408 4.758 4.350 0.001 0.000 0.249 105 T C 1.237 175.953 174.700 0.027 0.000 1.089 105 T CA 0.884 63.004 62.100 0.033 0.000 0.989 105 T CB -0.164 68.726 68.868 0.036 0.000 0.992 105 T HN 1.666 nan 8.240 nan 0.000 0.540 106 G N 1.909 110.725 108.800 0.025 0.000 2.249 106 G HA2 -0.233 3.727 3.960 0.001 0.000 0.273 106 G HA3 -0.233 3.727 3.960 0.001 0.000 0.273 106 G C 0.383 175.297 174.900 0.022 0.000 1.036 106 G CA 0.333 45.446 45.100 0.022 0.000 0.824 106 G HN 0.553 nan 8.290 nan 0.000 0.504 107 D N -0.186 120.230 120.400 0.027 0.000 2.346 107 D HA 0.433 5.074 4.640 0.001 0.000 0.206 107 D C 1.289 177.609 176.300 0.033 0.000 1.001 107 D CA 1.366 55.383 54.000 0.029 0.000 0.871 107 D CB 0.548 41.369 40.800 0.035 0.000 0.943 107 D HN 1.047 nan 8.370 nan 0.000 0.518 108 A N -0.097 122.742 122.820 0.032 0.000 2.589 108 A HA 0.438 4.759 4.320 0.001 0.000 0.296 108 A C 0.605 178.202 177.584 0.022 0.000 1.062 108 A CA -0.195 51.860 52.037 0.030 0.000 0.686 108 A CB 1.180 20.204 19.000 0.040 0.000 1.282 108 A HN -0.070 nan 8.150 nan 0.000 0.404 109 S N 0.706 116.417 115.700 0.018 0.000 2.441 109 S HA 0.402 4.873 4.470 0.001 0.000 0.224 109 S C 0.420 175.025 174.600 0.009 0.000 1.043 109 S CA 0.638 58.846 58.200 0.013 0.000 0.948 109 S CB -0.148 63.059 63.200 0.012 0.000 0.810 109 S HN 0.630 nan 8.310 nan 0.000 0.504 110 I N 2.147 122.722 120.570 0.008 0.000 2.512 110 I HA 0.459 4.629 4.170 0.001 0.000 0.287 110 I C -1.430 174.685 176.117 -0.003 0.000 1.069 110 I CA -0.664 60.637 61.300 0.002 0.000 1.056 110 I CB 2.133 40.135 38.000 0.002 0.000 1.229 110 I HN 0.163 nan 8.210 nan 0.000 0.429 111 I N 6.742 127.303 120.570 -0.014 0.000 2.498 111 I HA 0.384 4.555 4.170 0.001 0.000 0.290 111 I C -0.298 175.792 176.117 -0.046 0.000 1.032 111 I CA -0.810 60.472 61.300 -0.031 0.000 1.073 111 I CB 2.275 40.252 38.000 -0.038 0.000 1.251 111 I HN 0.101 nan 8.210 nan 0.000 0.426 112 V N 5.372 125.251 119.914 -0.058 0.000 2.383 112 V HA 0.752 4.872 4.120 0.001 0.000 0.275 112 V C 0.374 176.399 176.094 -0.116 0.000 1.036 112 V CA -0.405 61.854 62.300 -0.069 0.000 0.889 112 V CB 1.180 32.972 31.823 -0.051 0.000 0.985 112 V HN 0.880 nan 8.190 nan 0.000 0.459 113 A N 3.627 126.377 122.820 -0.116 0.000 2.454 113 A HA 1.061 5.382 4.320 0.001 0.000 0.302 113 A C 0.163 177.673 177.584 -0.124 0.000 1.079 113 A CA 0.090 52.031 52.037 -0.160 0.000 0.731 113 A CB 2.175 21.067 19.000 -0.180 0.000 1.299 113 A HN 1.380 nan 8.150 nan 0.000 0.413 114 G N -0.725 107.991 108.800 -0.140 0.000 2.512 114 G HA2 0.634 4.594 3.960 0.001 0.000 0.181 114 G HA3 0.634 4.594 3.960 0.001 0.000 0.181 114 G C -0.269 174.566 174.900 -0.108 0.000 1.173 114 G CA 0.472 45.511 45.100 -0.101 0.000 0.988 114 G HN 1.938 nan 8.290 nan 0.000 0.485 115 G N -0.517 108.232 108.800 -0.084 0.000 2.690 115 G HA2 0.768 4.728 3.960 0.001 0.000 0.293 115 G HA3 0.768 4.728 3.960 0.001 0.000 0.293 115 G C -0.607 174.245 174.900 -0.078 0.000 1.399 115 G CA -0.071 44.979 45.100 -0.084 0.000 0.890 115 G HN 1.373 nan 8.290 nan 0.000 0.485 116 M N -0.268 119.286 119.600 -0.077 0.000 2.501 116 M HA 0.925 5.406 4.480 0.001 0.000 0.293 116 M C -1.605 174.650 176.300 -0.076 0.000 1.192 116 M CA -0.991 54.259 55.300 -0.083 0.000 0.886 116 M CB 2.887 35.439 32.600 -0.079 0.000 1.710 116 M HN 0.415 nan 8.290 nan 0.000 0.457 117 E N 0.966 121.115 120.200 -0.085 0.000 2.343 117 E HA 0.410 4.760 4.350 0.001 0.000 0.286 117 E C -1.931 174.634 176.600 -0.058 0.000 0.915 117 E CA -0.104 56.255 56.400 -0.069 0.000 0.784 117 E CB 2.341 31.992 29.700 -0.083 0.000 1.251 117 E HN 0.724 nan 8.360 nan 0.000 0.407 118 S N 5.359 121.036 115.700 -0.038 0.000 2.516 118 S HA 0.289 4.759 4.470 0.001 0.000 0.268 118 S C 0.739 175.358 174.600 0.032 0.000 1.251 118 S CA -0.393 57.802 58.200 -0.009 0.000 1.153 118 S CB 0.122 63.303 63.200 -0.032 0.000 1.009 118 S HN 0.713 nan 8.310 nan 0.000 0.479 119 M N 2.163 121.801 119.600 0.063 0.000 2.229 119 M HA -0.048 4.432 4.480 0.001 0.000 0.264 119 M C 2.271 178.731 176.300 0.268 0.000 1.063 119 M CA 1.038 56.414 55.300 0.126 0.000 1.114 119 M CB -0.446 32.203 32.600 0.081 0.000 1.387 119 M HN 0.579 nan 8.290 nan 0.000 0.420 120 S N 0.527 116.351 115.700 0.207 0.000 2.365 120 S HA -0.116 4.354 4.470 0.001 0.000 0.225 120 S C 1.749 176.360 174.600 0.018 0.000 1.039 120 S CA 1.275 59.486 58.200 0.019 0.000 1.033 120 S CB -0.167 62.995 63.200 -0.064 0.000 0.887 120 S HN 0.438 nan 8.310 nan 0.000 0.447 121 M N 0.747 120.368 119.600 0.034 0.000 2.561 121 M HA 0.295 4.775 4.480 0.001 0.000 0.238 121 M C 0.718 177.045 176.300 0.044 0.000 1.131 121 M CA -0.165 55.151 55.300 0.026 0.000 1.046 121 M CB -1.281 31.326 32.600 0.013 0.000 1.532 121 M HN 0.171 nan 8.290 nan 0.000 0.497 122 A N 3.606 126.460 122.820 0.058 0.000 2.524 122 A HA 0.310 4.631 4.320 0.001 0.000 0.250 122 A C -1.926 175.687 177.584 0.049 0.000 1.078 122 A CA -0.751 51.313 52.037 0.045 0.000 0.761 122 A CB -0.797 18.227 19.000 0.039 0.000 1.012 122 A HN 0.167 nan 8.150 nan 0.000 0.500 123 P HA 0.270 nan 4.420 nan 0.000 0.276 123 P C -0.689 176.632 177.300 0.035 0.000 1.261 123 P CA -0.162 62.988 63.100 0.083 0.000 0.800 123 P CB 0.511 32.258 31.700 0.079 0.000 1.066 124 H N -1.173 117.929 119.070 0.054 0.000 2.481 124 H HA 0.461 5.017 4.556 0.001 0.000 0.339 124 H C 0.274 175.643 175.328 0.068 0.000 1.131 124 H CA 0.072 56.156 56.048 0.059 0.000 1.301 124 H CB 0.487 30.280 29.762 0.051 0.000 1.476 124 H HN 0.626 nan 8.280 nan 0.000 0.529 125 C N 0.970 120.372 119.300 0.170 0.000 3.171 125 C HA 0.986 5.447 4.460 0.001 0.000 0.308 125 C C -0.940 174.155 174.990 0.174 0.000 1.334 125 C CA -0.700 58.405 59.018 0.145 0.000 1.473 125 C CB 0.766 28.564 27.740 0.096 0.000 1.866 125 C HN 1.013 nan 8.230 nan 0.000 0.465 126 A N 0.663 123.588 122.820 0.176 0.000 2.513 126 A HA 0.604 4.925 4.320 0.001 0.000 0.296 126 A C -1.088 176.577 177.584 0.137 0.000 1.052 126 A CA -0.199 51.961 52.037 0.205 0.000 0.714 126 A CB 0.524 19.744 19.000 0.365 0.000 1.279 126 A HN 1.306 nan 8.150 nan 0.000 0.397 127 H N 3.363 122.444 119.070 0.017 0.000 2.878 127 H HA 0.443 5.000 4.556 0.001 0.000 0.290 127 H C -0.632 174.638 175.328 -0.096 0.000 1.065 127 H CA 0.365 56.397 56.048 -0.027 0.000 1.477 127 H CB 0.563 30.314 29.762 -0.019 0.000 1.484 127 H HN 0.573 nan 8.280 nan 0.000 0.504 128 L N 5.270 126.235 121.223 -0.429 0.000 3.298 128 L HA 0.183 4.524 4.340 0.001 0.000 0.296 128 L C 2.097 178.745 176.870 -0.369 0.000 1.237 128 L CA -0.130 54.464 54.840 -0.410 0.000 1.038 128 L CB 0.311 42.201 42.059 -0.282 0.000 1.423 128 L HN 0.563 nan 8.230 nan 0.000 0.605 129 R N 0.472 120.694 120.500 -0.462 0.000 2.062 129 R HA -0.053 4.287 4.340 0.001 0.000 0.231 129 R C 2.248 178.422 176.300 -0.210 0.000 1.136 129 R CA 1.586 57.527 56.100 -0.265 0.000 0.948 129 R CB -0.489 29.697 30.300 -0.191 0.000 0.845 129 R HN 0.370 nan 8.270 nan 0.000 0.430 130 G N 0.342 108.996 108.800 -0.245 0.000 2.450 130 G HA2 0.032 3.993 3.960 0.001 0.000 0.220 130 G HA3 0.032 3.993 3.960 0.001 0.000 0.220 130 G C 0.573 175.388 174.900 -0.141 0.000 1.130 130 G CA 0.737 45.751 45.100 -0.143 0.000 0.760 130 G HN 0.663 nan 8.290 nan 0.000 0.557 131 G N -2.112 106.568 108.800 -0.200 0.000 2.705 131 G HA2 0.068 4.029 3.960 0.001 0.000 0.686 131 G HA3 0.068 4.029 3.960 0.001 0.000 0.686 131 G C -0.692 174.106 174.900 -0.171 0.000 1.285 131 G CA -0.436 44.555 45.100 -0.181 0.000 0.800 131 G HN 0.875 nan 8.290 nan 0.000 0.611 132 V N 2.820 122.625 119.914 -0.181 0.000 2.277 132 V HA 0.291 4.411 4.120 0.001 0.000 0.269 132 V C 1.475 177.543 176.094 -0.044 0.000 1.036 132 V CA 0.015 62.235 62.300 -0.132 0.000 0.821 132 V CB 1.015 32.713 31.823 -0.209 0.000 1.052 132 V HN 0.868 nan 8.190 nan 0.000 0.462 133 K N 3.641 124.023 120.400 -0.029 0.000 2.097 133 K HA 0.084 4.405 4.320 0.001 0.000 0.205 133 K C 0.630 177.237 176.600 0.012 0.000 1.050 133 K CA 1.375 57.656 56.287 -0.009 0.000 0.938 133 K CB 0.160 32.654 32.500 -0.010 0.000 0.718 133 K HN 0.751 nan 8.250 nan 0.000 0.442 134 M N -2.346 117.268 119.600 0.024 0.000 2.562 134 M HA 0.438 4.919 4.480 0.001 0.000 0.281 134 M C -1.400 174.936 176.300 0.060 0.000 1.195 134 M CA -0.257 55.068 55.300 0.041 0.000 0.888 134 M CB 2.338 34.956 32.600 0.029 0.000 1.731 134 M HN 0.161 nan 8.290 nan 0.000 0.493 135 G N 1.829 110.673 108.800 0.074 0.000 2.629 135 G HA2 0.011 3.971 3.960 0.001 0.000 0.686 135 G HA3 0.011 3.971 3.960 0.001 0.000 0.686 135 G C -1.733 173.248 174.900 0.136 0.000 1.232 135 G CA -0.583 44.568 45.100 0.085 0.000 0.803 135 G HN 0.947 nan 8.290 nan 0.000 0.638 136 D N -0.134 120.324 120.400 0.098 0.000 2.382 136 D HA 0.581 5.222 4.640 0.001 0.000 0.240 136 D C 0.620 177.027 176.300 0.179 0.000 1.146 136 D CA 0.953 54.992 54.000 0.067 0.000 0.897 136 D CB 0.611 41.408 40.800 -0.004 0.000 1.197 136 D HN 0.656 nan 8.370 nan 0.000 0.432 137 F N -2.055 117.907 119.950 0.020 0.000 2.620 137 F HA 0.569 5.096 4.527 0.000 0.000 0.320 137 F C -0.306 175.515 175.800 0.035 0.000 1.069 137 F CA -1.367 56.649 58.000 0.027 0.000 0.953 137 F CB 1.156 40.171 39.000 0.025 0.000 1.322 137 F HN -0.122 nan 8.300 nan 0.000 0.479 138 K N 2.294 122.802 120.400 0.180 0.000 2.234 138 K HA 0.404 4.725 4.320 0.001 0.000 0.282 138 K C -0.671 176.020 176.600 0.151 0.000 1.039 138 K CA -0.721 55.614 56.287 0.080 0.000 0.928 138 K CB 1.032 33.595 32.500 0.104 0.000 1.039 138 K HN 0.521 nan 8.250 nan 0.000 0.470 139 M N 4.380 124.014 119.600 0.056 0.000 2.108 139 M HA 0.236 4.717 4.480 0.001 0.000 0.347 139 M C -0.428 176.003 176.300 0.218 0.000 1.326 139 M CA -0.580 54.809 55.300 0.149 0.000 1.126 139 M CB 0.331 32.975 32.600 0.074 0.000 1.606 139 M HN 0.367 nan 8.290 nan 0.000 0.462 140 I N 2.821 123.503 120.570 0.187 0.000 2.365 140 I HA 0.117 4.287 4.170 0.001 0.000 0.291 140 I C 0.550 176.667 176.117 -0.000 0.000 1.004 140 I CA -0.525 60.845 61.300 0.117 0.000 1.311 140 I CB 0.767 38.819 38.000 0.087 0.000 1.401 140 I HN 0.481 nan 8.210 nan 0.000 0.491 141 D N 5.034 125.356 120.400 -0.131 0.000 2.348 141 D HA -0.012 4.629 4.640 0.001 0.000 0.259 141 D C 1.476 177.655 176.300 -0.201 0.000 1.296 141 D CA 0.084 53.809 54.000 -0.459 0.000 0.931 141 D CB 0.966 41.566 40.800 -0.333 0.000 1.067 141 D HN 0.718 nan 8.370 nan 0.000 0.503 142 T N 1.472 115.922 114.554 -0.173 0.000 2.833 142 T HA -0.254 4.097 4.350 0.001 0.000 0.269 142 T C 2.046 176.713 174.700 -0.055 0.000 1.054 142 T CA 1.005 63.063 62.100 -0.070 0.000 1.135 142 T CB -0.237 68.610 68.868 -0.035 0.000 0.869 142 T HN 0.497 nan 8.240 nan 0.000 0.466 143 M N 0.693 120.252 119.600 -0.068 0.000 2.073 143 M HA -0.061 4.419 4.480 0.001 0.000 0.258 143 M C 2.183 178.458 176.300 -0.042 0.000 1.070 143 M CA 2.011 57.286 55.300 -0.042 0.000 1.103 143 M CB -0.342 32.243 32.600 -0.026 0.000 1.321 143 M HN 0.318 nan 8.290 nan 0.000 0.405 144 I N -0.114 120.426 120.570 -0.049 0.000 2.202 144 I HA -0.258 3.913 4.170 0.001 0.000 0.242 144 I C 2.460 178.600 176.117 0.038 0.000 1.091 144 I CA 1.202 62.492 61.300 -0.016 0.000 1.368 144 I CB -0.521 37.467 38.000 -0.019 0.000 1.058 144 I HN 0.313 nan 8.210 nan 0.000 0.410 145 K N 1.226 121.637 120.400 0.019 0.000 2.025 145 K HA -0.158 4.162 4.320 0.001 0.000 0.207 145 K C 1.439 178.049 176.600 0.017 0.000 1.049 145 K CA 1.732 58.037 56.287 0.030 0.000 0.933 145 K CB -0.109 32.399 32.500 0.014 0.000 0.714 145 K HN 0.186 nan 8.250 nan 0.000 0.438 146 D N -1.505 118.897 120.400 0.003 0.000 2.360 146 D HA 0.114 4.755 4.640 0.001 0.000 0.210 146 D C 1.282 177.587 176.300 0.009 0.000 1.047 146 D CA 0.797 54.796 54.000 -0.001 0.000 0.854 146 D CB 0.898 41.695 40.800 -0.005 0.000 0.936 146 D HN 0.438 nan 8.370 nan 0.000 0.514 147 G N -0.093 108.716 108.800 0.015 0.000 2.828 147 G HA2 0.113 4.073 3.960 0.001 0.000 0.201 147 G HA3 0.113 4.073 3.960 0.001 0.000 0.201 147 G C 1.288 176.222 174.900 0.056 0.000 1.102 147 G CA -0.065 45.047 45.100 0.020 0.000 0.815 147 G HN 0.160 nan 8.290 nan 0.000 0.590 148 L N 1.020 122.288 121.223 0.074 0.000 2.858 148 L HA 0.302 4.642 4.340 0.001 0.000 0.251 148 L C 0.025 177.027 176.870 0.220 0.000 1.149 148 L CA 0.158 55.074 54.840 0.126 0.000 0.955 148 L CB 1.218 43.320 42.059 0.072 0.000 1.289 148 L HN -0.042 nan 8.230 nan 0.000 0.542 149 T N -0.181 114.491 114.554 0.197 0.000 2.758 149 T HA 0.161 4.511 4.350 0.001 0.000 0.285 149 T C -0.509 174.247 174.700 0.093 0.000 0.981 149 T CA -0.399 61.827 62.100 0.210 0.000 0.965 149 T CB 1.798 70.768 68.868 0.170 0.000 0.927 149 T HN -0.056 nan 8.240 nan 0.000 0.448 150 D N 2.150 122.608 120.400 0.096 0.000 2.450 150 D HA 0.296 4.936 4.640 0.001 0.000 0.247 150 D C 1.046 177.284 176.300 -0.104 0.000 1.162 150 D CA -0.139 53.890 54.000 0.049 0.000 0.879 150 D CB 0.702 41.575 40.800 0.122 0.000 1.163 150 D HN 0.558 nan 8.370 nan 0.000 0.472 151 A N 3.288 125.930 122.820 -0.296 0.000 2.167 151 A HA -0.007 4.314 4.320 0.001 0.000 0.214 151 A C 1.232 178.415 177.584 -0.669 0.000 1.151 151 A CA 0.639 52.354 52.037 -0.537 0.000 0.735 151 A CB -0.362 18.193 19.000 -0.742 0.000 0.802 151 A HN 0.622 nan 8.150 nan 0.000 0.467 152 F N -3.281 116.602 119.950 -0.111 0.000 2.500 152 F HA 0.207 4.735 4.527 0.001 0.000 0.285 152 F C 1.633 177.135 175.800 -0.497 0.000 1.088 152 F CA 0.476 58.310 58.000 -0.276 0.000 1.432 152 F CB -0.182 38.653 39.000 -0.275 0.000 1.131 152 F HN 0.205 nan 8.300 nan 0.000 0.582 153 Y N -0.558 119.644 120.300 -0.164 0.000 2.442 153 Y HA 0.399 4.950 4.550 0.001 0.000 0.250 153 Y C 2.068 177.664 175.900 -0.506 0.000 1.113 153 Y CA 0.281 58.104 58.100 -0.462 0.000 1.273 153 Y CB 0.300 38.183 38.460 -0.962 0.000 1.138 153 Y HN 0.135 nan 8.280 nan 0.000 0.522 154 G N -0.096 108.561 108.800 -0.240 0.000 2.234 154 G HA2 -0.362 3.599 3.960 0.001 0.000 0.260 154 G HA3 -0.362 3.599 3.960 0.001 0.000 0.260 154 G C 0.106 174.927 174.900 -0.133 0.000 0.987 154 G CA 0.517 45.522 45.100 -0.158 0.000 0.625 154 G HN 0.391 nan 8.290 nan 0.000 0.532 155 Y N 1.093 121.372 120.300 -0.035 0.000 2.408 155 Y HA 0.824 5.374 4.550 0.001 0.000 0.324 155 Y C 0.813 176.618 175.900 -0.158 0.000 1.302 155 Y CA -2.346 55.648 58.100 -0.176 0.000 1.384 155 Y CB 0.119 38.527 38.460 -0.086 0.000 1.367 155 Y HN 0.267 nan 8.280 nan 0.000 0.525 156 H N 0.859 120.119 119.070 0.317 0.000 2.544 156 H HA 0.171 4.727 4.556 0.001 0.000 0.365 156 H C 1.222 176.581 175.328 0.052 0.000 1.268 156 H CA -0.496 55.657 56.048 0.175 0.000 1.400 156 H CB 0.804 30.691 29.762 0.208 0.000 1.538 156 H HN 0.664 nan 8.280 nan 0.000 0.597 157 M N 0.805 120.511 119.600 0.177 0.000 2.213 157 M HA -0.073 4.407 4.480 0.001 0.000 0.263 157 M C 2.169 178.222 176.300 -0.412 0.000 1.062 157 M CA 1.293 56.624 55.300 0.052 0.000 1.105 157 M CB -1.386 31.380 32.600 0.276 0.000 1.385 157 M HN 0.788 nan 8.290 nan 0.000 0.417 158 G N -0.720 107.625 108.800 -0.758 0.000 2.509 158 G HA2 -0.133 3.828 3.960 0.001 0.000 0.218 158 G HA3 -0.133 3.828 3.960 0.001 0.000 0.218 158 G C 1.503 175.590 174.900 -1.356 0.000 1.124 158 G CA 1.142 45.200 45.100 -1.737 0.000 0.776 158 G HN 0.415 nan 8.290 nan 0.000 0.547 159 T N 0.977 115.010 114.554 -0.868 0.000 2.857 159 T HA -0.138 4.212 4.350 0.001 0.000 0.266 159 T C 2.843 177.174 174.700 -0.616 0.000 1.048 159 T CA 1.927 63.640 62.100 -0.644 0.000 1.139 159 T CB -0.479 67.945 68.868 -0.739 0.000 0.874 159 T HN 0.565 nan 8.240 nan 0.000 0.455 160 T N 1.144 115.416 114.554 -0.469 0.000 2.788 160 T HA -0.000 4.350 4.350 0.001 0.000 0.268 160 T C 2.255 176.729 174.700 -0.377 0.000 1.044 160 T CA 1.182 63.098 62.100 -0.306 0.000 1.139 160 T CB -0.568 68.230 68.868 -0.116 0.000 0.867 160 T HN 0.309 nan 8.240 nan 0.000 0.454 161 A N 1.838 124.270 122.820 -0.647 0.000 1.902 161 A HA -0.103 4.217 4.320 0.001 0.000 0.217 161 A C 2.468 179.827 177.584 -0.375 0.000 1.181 161 A CA 1.591 53.242 52.037 -0.643 0.000 0.623 161 A CB -0.656 17.569 19.000 -1.292 0.000 0.818 161 A HN 0.519 nan 8.150 nan 0.000 0.443 162 E N 0.436 120.409 120.200 -0.378 0.000 2.085 162 E HA -0.183 4.167 4.350 0.001 0.000 0.194 162 E C 1.780 178.275 176.600 -0.174 0.000 0.994 162 E CA 1.239 57.505 56.400 -0.224 0.000 0.801 162 E CB -0.410 29.165 29.700 -0.208 0.000 0.743 162 E HN 0.612 nan 8.360 nan 0.000 0.453 163 N N 0.577 119.149 118.700 -0.213 0.000 2.069 163 N HA -0.134 4.607 4.740 0.001 0.000 0.191 163 N C 2.114 177.585 175.510 -0.065 0.000 1.031 163 N CA 1.017 53.981 53.050 -0.143 0.000 0.852 163 N CB -0.647 37.745 38.487 -0.159 0.000 1.018 163 N HN 0.019 nan 8.380 nan 0.000 0.423 164 V N 1.810 121.691 119.914 -0.054 0.000 2.343 164 V HA -0.201 3.920 4.120 0.001 0.000 0.247 164 V C 2.501 178.667 176.094 0.121 0.000 1.051 164 V CA 1.765 64.107 62.300 0.070 0.000 1.036 164 V CB -1.074 30.752 31.823 0.005 0.000 0.654 164 V HN 0.310 nan 8.190 nan 0.000 0.451 165 A N -0.273 122.551 122.820 0.008 0.000 1.892 165 A HA -0.284 4.036 4.320 0.001 0.000 0.218 165 A C 2.319 179.935 177.584 0.053 0.000 1.188 165 A CA 2.240 54.291 52.037 0.023 0.000 0.631 165 A CB -0.466 18.519 19.000 -0.026 0.000 0.822 165 A HN 0.550 nan 8.150 nan 0.000 0.447 166 K N -0.852 119.555 120.400 0.011 0.000 2.097 166 K HA -0.128 4.193 4.320 0.001 0.000 0.205 166 K C 2.402 178.998 176.600 -0.007 0.000 1.050 166 K CA 1.374 57.658 56.287 -0.005 0.000 0.938 166 K CB -0.190 32.289 32.500 -0.035 0.000 0.718 166 K HN 0.616 nan 8.250 nan 0.000 0.442 167 Q N -0.343 119.456 119.800 -0.001 0.000 1.975 167 Q HA -0.187 4.154 4.340 0.001 0.000 0.205 167 Q C 1.618 177.538 176.000 -0.133 0.000 0.990 167 Q CA 1.799 57.548 55.803 -0.089 0.000 0.845 167 Q CB -0.165 28.519 28.738 -0.091 0.000 0.913 167 Q HN 0.418 nan 8.270 nan 0.000 0.420 168 W N 0.801 122.068 121.300 -0.054 0.000 3.077 168 W HA 0.050 4.710 4.660 0.001 0.000 0.245 168 W C -0.098 176.397 176.519 -0.040 0.000 1.316 168 W CA 0.197 57.514 57.345 -0.048 0.000 1.537 168 W CB 0.118 29.545 29.460 -0.054 0.000 1.131 168 W HN 0.230 nan 8.180 nan 0.000 0.695 169 Q N 0.014 119.883 119.800 0.115 0.000 2.453 169 Q HA -0.212 4.129 4.340 0.001 0.000 0.330 169 Q C -0.740 175.309 176.000 0.082 0.000 1.417 169 Q CA 0.262 56.104 55.803 0.065 0.000 0.902 169 Q CB -2.174 26.583 28.738 0.032 0.000 1.154 169 Q HN 0.307 nan 8.270 nan 0.000 0.395 170 L N 1.262 122.534 121.223 0.081 0.000 2.264 170 L HA 0.340 4.681 4.340 0.001 0.000 0.289 170 L C 0.852 177.743 176.870 0.036 0.000 1.044 170 L CA -0.442 54.431 54.840 0.056 0.000 0.807 170 L CB 1.353 43.431 42.059 0.032 0.000 1.192 170 L HN 0.292 nan 8.230 nan 0.000 0.425 171 S N 1.800 117.521 115.700 0.036 0.000 2.585 171 S HA 0.142 4.612 4.470 0.001 0.000 0.273 171 S C 1.023 175.644 174.600 0.035 0.000 1.339 171 S CA -0.689 57.531 58.200 0.033 0.000 1.028 171 S CB 1.375 64.596 63.200 0.034 0.000 0.906 171 S HN 0.689 nan 8.310 nan 0.000 0.528 172 R N 1.455 121.977 120.500 0.036 0.000 2.117 172 R HA -0.159 4.182 4.340 0.001 0.000 0.243 172 R C 1.019 177.349 176.300 0.050 0.000 1.143 172 R CA 2.439 58.565 56.100 0.043 0.000 0.968 172 R CB -1.228 29.095 30.300 0.039 0.000 0.863 172 R HN 0.852 nan 8.270 nan 0.000 0.444 173 D N -0.377 120.050 120.400 0.045 0.000 2.144 173 D HA -0.137 4.503 4.640 0.001 0.000 0.200 173 D C 1.630 177.966 176.300 0.061 0.000 0.978 173 D CA 1.452 55.481 54.000 0.048 0.000 0.833 173 D CB -0.174 40.649 40.800 0.039 0.000 0.961 173 D HN 0.498 nan 8.370 nan 0.000 0.470 174 E N 0.400 120.635 120.200 0.058 0.000 2.150 174 E HA -0.200 4.150 4.350 0.001 0.000 0.193 174 E C 1.797 178.452 176.600 0.092 0.000 0.985 174 E CA 0.765 57.208 56.400 0.070 0.000 0.814 174 E CB 0.133 29.863 29.700 0.050 0.000 0.752 174 E HN 0.339 nan 8.360 nan 0.000 0.466 175 Q N 0.085 119.928 119.800 0.073 0.000 2.123 175 Q HA -0.129 4.212 4.340 0.001 0.000 0.199 175 Q C 1.602 177.692 176.000 0.151 0.000 0.966 175 Q CA 1.403 57.259 55.803 0.088 0.000 0.845 175 Q CB 0.127 28.901 28.738 0.060 0.000 0.907 175 Q HN 0.237 nan 8.270 nan 0.000 0.439 176 D N 0.677 121.146 120.400 0.114 0.000 2.117 176 D HA -0.087 4.553 4.640 0.001 0.000 0.198 176 D C 1.762 178.124 176.300 0.104 0.000 0.982 176 D CA 1.235 55.297 54.000 0.103 0.000 0.828 176 D CB -0.216 40.626 40.800 0.071 0.000 0.967 176 D HN 0.245 nan 8.370 nan 0.000 0.464 177 A N 0.121 123.004 122.820 0.104 0.000 1.940 177 A HA -0.188 4.132 4.320 0.001 0.000 0.219 177 A C 2.094 179.745 177.584 0.111 0.000 1.176 177 A CA 1.072 53.162 52.037 0.089 0.000 0.631 177 A CB -1.018 18.033 19.000 0.085 0.000 0.814 177 A HN 0.292 nan 8.150 nan 0.000 0.446 178 F N 0.732 120.694 119.950 0.019 0.000 2.075 178 F HA -0.036 4.492 4.527 0.001 0.000 0.297 178 F C 2.591 178.400 175.800 0.015 0.000 1.113 178 F CA 1.320 59.331 58.000 0.018 0.000 1.218 178 F CB -0.428 38.586 39.000 0.022 0.000 0.984 178 F HN 0.271 nan 8.300 nan 0.000 0.472 179 A N 0.047 122.992 122.820 0.207 0.000 1.884 179 A HA -0.235 4.085 4.320 0.001 0.000 0.219 179 A C 2.244 179.814 177.584 -0.023 0.000 1.197 179 A CA 2.578 54.674 52.037 0.098 0.000 0.637 179 A CB -1.500 17.574 19.000 0.122 0.000 0.827 179 A HN 0.293 nan 8.150 nan 0.000 0.450 180 V N -0.308 119.598 119.914 -0.013 0.000 2.515 180 V HA -0.186 3.934 4.120 0.001 0.000 0.250 180 V C 3.003 179.050 176.094 -0.080 0.000 1.058 180 V CA 1.733 64.011 62.300 -0.037 0.000 1.064 180 V CB -1.319 30.496 31.823 -0.014 0.000 0.675 180 V HN 0.654 nan 8.190 nan 0.000 0.461 181 A N -0.322 122.428 122.820 -0.116 0.000 1.883 181 A HA -0.265 4.056 4.320 0.001 0.000 0.217 181 A C 2.580 180.034 177.584 -0.216 0.000 1.186 181 A CA 2.384 54.319 52.037 -0.169 0.000 0.624 181 A CB -0.883 17.985 19.000 -0.220 0.000 0.822 181 A HN 0.482 nan 8.150 nan 0.000 0.444 182 S N -1.161 114.357 115.700 -0.303 0.000 2.356 182 S HA -0.206 4.265 4.470 0.001 0.000 0.223 182 S C 2.224 176.748 174.600 -0.125 0.000 1.032 182 S CA 1.628 59.674 58.200 -0.256 0.000 1.005 182 S CB -0.396 62.640 63.200 -0.273 0.000 0.867 182 S HN 0.586 nan 8.310 nan 0.000 0.449 183 Q N 1.137 120.874 119.800 -0.104 0.000 2.050 183 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 183 Q C 2.042 177.998 176.000 -0.074 0.000 0.980 183 Q CA 1.588 57.344 55.803 -0.078 0.000 0.840 183 Q CB -0.871 27.822 28.738 -0.075 0.000 0.898 183 Q HN 0.719 nan 8.270 nan 0.000 0.424 184 N N 0.476 119.126 118.700 -0.083 0.000 2.120 184 N HA -0.131 4.610 4.740 0.001 0.000 0.188 184 N C 1.784 177.245 175.510 -0.082 0.000 1.024 184 N CA 0.733 53.735 53.050 -0.081 0.000 0.852 184 N CB -0.000 38.442 38.487 -0.074 0.000 1.003 184 N HN 0.182 nan 8.380 nan 0.000 0.424 185 K N 0.773 121.123 120.400 -0.082 0.000 2.057 185 K HA -0.056 4.264 4.320 0.001 0.000 0.207 185 K C 2.147 178.723 176.600 -0.039 0.000 1.049 185 K CA 1.107 57.351 56.287 -0.072 0.000 0.931 185 K CB -0.064 32.388 32.500 -0.081 0.000 0.714 185 K HN 0.154 nan 8.250 nan 0.000 0.440 186 A N 1.305 124.129 122.820 0.006 0.000 1.897 186 A HA -0.162 4.158 4.320 0.001 0.000 0.215 186 A C 2.018 179.654 177.584 0.086 0.000 1.181 186 A CA 1.177 53.292 52.037 0.130 0.000 0.620 186 A CB -0.303 18.769 19.000 0.120 0.000 0.821 186 A HN 0.269 nan 8.150 nan 0.000 0.443 187 E N 0.012 120.185 120.200 -0.044 0.000 2.204 187 E HA -0.110 4.241 4.350 0.001 0.000 0.194 187 E C 2.121 178.625 176.600 -0.160 0.000 0.989 187 E CA 0.852 57.151 56.400 -0.169 0.000 0.824 187 E CB -0.146 29.373 29.700 -0.300 0.000 0.756 187 E HN 0.534 nan 8.360 nan 0.000 0.477 188 A N 1.496 124.241 122.820 -0.125 0.000 1.841 188 A HA -0.089 4.232 4.320 0.001 0.000 0.214 188 A C 2.464 179.946 177.584 -0.169 0.000 1.195 188 A CA 1.882 53.841 52.037 -0.130 0.000 0.611 188 A CB -0.961 17.973 19.000 -0.111 0.000 0.835 188 A HN 0.355 nan 8.150 nan 0.000 0.443 189 A N -0.670 122.015 122.820 -0.225 0.000 1.903 189 A HA -0.339 3.981 4.320 0.001 0.000 0.219 189 A C 2.250 179.547 177.584 -0.478 0.000 1.191 189 A CA 2.367 54.121 52.037 -0.471 0.000 0.638 189 A CB -0.855 17.665 19.000 -0.800 0.000 0.823 189 A HN 0.714 nan 8.150 nan 0.000 0.451 190 Q N -0.452 119.228 119.800 -0.200 0.000 2.030 190 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 190 Q C 2.100 178.081 176.000 -0.032 0.000 0.986 190 Q CA 2.126 57.955 55.803 0.044 0.000 0.843 190 Q CB -0.169 28.680 28.738 0.185 0.000 0.904 190 Q HN 0.691 nan 8.270 nan 0.000 0.420 191 K N 0.092 120.450 120.400 -0.071 0.000 2.057 191 K HA -0.132 4.188 4.320 0.001 0.000 0.207 191 K C 1.507 178.066 176.600 -0.069 0.000 1.049 191 K CA 1.352 57.605 56.287 -0.056 0.000 0.931 191 K CB -0.049 32.407 32.500 -0.073 0.000 0.714 191 K HN 0.283 nan 8.250 nan 0.000 0.440 192 D N -0.288 120.047 120.400 -0.109 0.000 2.392 192 D HA -0.030 4.610 4.640 0.001 0.000 0.228 192 D C 1.026 177.258 176.300 -0.114 0.000 1.003 192 D CA 0.991 54.924 54.000 -0.111 0.000 0.917 192 D CB 0.008 40.726 40.800 -0.136 0.000 0.890 192 D HN 0.470 nan 8.370 nan 0.000 0.532 193 G N 0.667 109.399 108.800 -0.114 0.000 2.159 193 G HA2 -0.394 3.567 3.960 0.001 0.000 0.256 193 G HA3 -0.394 3.567 3.960 0.001 0.000 0.256 193 G C 1.188 176.007 174.900 -0.135 0.000 0.977 193 G CA 0.156 45.204 45.100 -0.088 0.000 0.652 193 G HN 0.361 nan 8.290 nan 0.000 0.531 194 R N -0.997 119.341 120.500 -0.271 0.000 2.280 194 R HA 0.161 4.501 4.340 0.001 0.000 0.207 194 R C 1.437 177.557 176.300 -0.300 0.000 1.043 194 R CA 0.909 56.816 56.100 -0.321 0.000 1.006 194 R CB -0.191 29.858 30.300 -0.418 0.000 0.885 194 R HN 0.437 nan 8.270 nan 0.000 0.467 195 F N 0.396 120.318 119.950 -0.047 0.000 2.776 195 F HA 0.151 4.679 4.527 0.001 0.000 0.300 195 F C 2.084 177.819 175.800 -0.108 0.000 1.116 195 F CA -0.057 57.905 58.000 -0.064 0.000 1.375 195 F CB -0.127 38.854 39.000 -0.031 0.000 1.109 195 F HN -0.160 nan 8.300 nan 0.000 0.585 196 K N 0.672 121.095 120.400 0.038 0.000 2.057 196 K HA -0.171 4.149 4.320 0.001 0.000 0.207 196 K C 1.506 178.033 176.600 -0.122 0.000 1.049 196 K CA 1.788 58.063 56.287 -0.020 0.000 0.931 196 K CB -0.076 32.410 32.500 -0.023 0.000 0.714 196 K HN 0.021 nan 8.250 nan 0.000 0.440 197 D N 0.794 121.070 120.400 -0.206 0.000 2.106 197 D HA -0.225 4.416 4.640 0.001 0.000 0.191 197 D C 1.856 177.696 176.300 -0.766 0.000 0.997 197 D CA 1.866 55.617 54.000 -0.415 0.000 0.834 197 D CB -0.208 40.336 40.800 -0.428 0.000 0.956 197 D HN 0.569 nan 8.370 nan 0.000 0.448 198 E N 0.305 119.973 120.200 -0.887 0.000 2.158 198 E HA -0.071 4.279 4.350 0.001 0.000 0.191 198 E C 0.846 177.296 176.600 -0.250 0.000 0.982 198 E CA 0.248 56.159 56.400 -0.815 0.000 0.823 198 E CB -0.033 29.459 29.700 -0.347 0.000 0.766 198 E HN 0.241 nan 8.360 nan 0.000 0.468 199 I N 2.582 123.070 120.570 -0.137 0.000 2.496 199 I HA 0.046 4.217 4.170 0.001 0.000 0.285 199 I C -0.208 175.893 176.117 -0.026 0.000 1.080 199 I CA -0.487 60.791 61.300 -0.035 0.000 1.404 199 I CB 1.636 39.644 38.000 0.013 0.000 1.403 199 I HN -0.013 nan 8.210 nan 0.000 0.539 200 V N 9.441 129.364 119.914 0.014 0.000 2.394 200 V HA 0.409 4.530 4.120 0.001 0.000 0.282 200 V C -2.148 173.992 176.094 0.076 0.000 1.031 200 V CA -2.089 60.231 62.300 0.033 0.000 0.881 200 V CB 1.653 33.500 31.823 0.041 0.000 0.982 200 V HN 0.527 nan 8.190 nan 0.000 0.451 201 P HA 0.103 nan 4.420 nan 0.000 0.264 201 P C -1.268 176.111 177.300 0.131 0.000 1.183 201 P CA 0.387 63.545 63.100 0.096 0.000 0.763 201 P CB 0.109 31.836 31.700 0.045 0.000 0.807 202 F N 4.234 124.207 119.950 0.037 0.000 2.458 202 F HA 0.448 4.976 4.527 0.001 0.000 0.336 202 F C -0.585 175.231 175.800 0.026 0.000 1.114 202 F CA -1.048 56.945 58.000 -0.011 0.000 0.987 202 F CB 0.839 39.777 39.000 -0.104 0.000 1.130 202 F HN 0.085 nan 8.300 nan 0.000 0.458 203 I N 7.332 127.472 120.570 -0.717 0.000 2.315 203 I HA 0.197 4.368 4.170 0.001 0.000 0.291 203 I C -0.438 175.386 176.117 -0.489 0.000 1.006 203 I CA -0.705 60.334 61.300 -0.434 0.000 1.265 203 I CB 1.042 38.852 38.000 -0.316 0.000 1.387 203 I HN 0.265 nan 8.210 nan 0.000 0.475 204 V N 7.427 127.322 119.914 -0.030 0.000 2.322 204 V HA 0.151 4.271 4.120 0.001 0.000 0.258 204 V C 0.816 176.930 176.094 0.033 0.000 1.074 204 V CA -0.863 61.516 62.300 0.133 0.000 0.909 204 V CB -0.222 31.770 31.823 0.280 0.000 1.090 204 V HN 0.579 nan 8.190 nan 0.000 0.486 205 K N 3.406 123.799 120.400 -0.012 0.000 2.382 205 K HA 0.504 4.824 4.320 0.001 0.000 0.275 205 K C 0.473 177.079 176.600 0.010 0.000 1.009 205 K CA 0.161 56.435 56.287 -0.020 0.000 0.970 205 K CB 1.494 33.972 32.500 -0.036 0.000 0.934 205 K HN 0.817 nan 8.250 nan 0.000 0.479 206 G N 1.027 109.829 108.800 0.003 0.000 2.690 206 G HA2 0.208 4.169 3.960 0.001 0.000 0.291 206 G HA3 0.208 4.169 3.960 0.001 0.000 0.291 206 G C 0.658 175.559 174.900 0.002 0.000 1.403 206 G CA -0.768 44.338 45.100 0.009 0.000 0.864 206 G HN 0.553 nan 8.290 nan 0.000 0.480 207 R N 0.358 120.859 120.500 0.003 0.000 2.073 207 R HA -0.031 4.310 4.340 0.001 0.000 0.234 207 R C 1.451 177.750 176.300 -0.000 0.000 1.134 207 R CA 0.925 57.026 56.100 0.001 0.000 0.952 207 R CB -0.408 29.893 30.300 0.002 0.000 0.850 207 R HN 0.373 nan 8.270 nan 0.000 0.433 208 K N 0.952 121.353 120.400 0.001 0.000 2.147 208 K HA 0.032 4.352 4.320 0.001 0.000 0.205 208 K C 0.887 177.486 176.600 -0.001 0.000 1.049 208 K CA 1.222 57.510 56.287 0.000 0.000 0.936 208 K CB -0.097 32.404 32.500 0.001 0.000 0.722 208 K HN 0.541 nan 8.250 nan 0.000 0.446 209 G N 1.252 110.052 108.800 -0.000 0.000 2.351 209 G HA2 0.013 3.974 3.960 0.001 0.000 0.296 209 G HA3 0.013 3.974 3.960 0.001 0.000 0.296 209 G C -1.924 172.975 174.900 -0.001 0.000 1.685 209 G CA -0.938 44.160 45.100 -0.002 0.000 0.936 209 G HN -0.128 nan 8.290 nan 0.000 0.714 210 D N 0.063 120.458 120.400 -0.008 0.000 2.382 210 D HA 0.502 5.143 4.640 0.001 0.000 0.245 210 D C 0.333 176.633 176.300 -0.001 0.000 1.120 210 D CA 0.505 54.498 54.000 -0.012 0.000 0.890 210 D CB 1.577 42.359 40.800 -0.031 0.000 1.201 210 D HN 0.363 nan 8.370 nan 0.000 0.433 211 I N 1.426 122.005 120.570 0.015 0.000 2.439 211 I HA 0.096 4.267 4.170 0.001 0.000 0.285 211 I C -0.073 176.074 176.117 0.050 0.000 1.021 211 I CA -0.471 60.849 61.300 0.033 0.000 1.091 211 I CB 1.820 39.851 38.000 0.051 0.000 1.242 211 I HN 0.043 nan 8.210 nan 0.000 0.439 212 T N 5.835 120.412 114.554 0.038 0.000 2.780 212 T HA 0.336 4.686 4.350 0.001 0.000 0.294 212 T C -0.074 174.685 174.700 0.098 0.000 0.949 212 T CA -0.306 61.825 62.100 0.052 0.000 1.074 212 T CB 1.054 69.936 68.868 0.023 0.000 0.910 212 T HN 0.156 nan 8.240 nan 0.000 0.501 213 V N 4.734 124.758 119.914 0.184 0.000 2.347 213 V HA 0.368 4.489 4.120 0.001 0.000 0.280 213 V C 0.235 176.446 176.094 0.196 0.000 1.021 213 V CA -0.645 61.778 62.300 0.204 0.000 0.847 213 V CB 1.405 33.434 31.823 0.344 0.000 0.990 213 V HN 1.036 nan 8.190 nan 0.000 0.444 214 D N 2.646 123.116 120.400 0.117 0.000 2.530 214 D HA 0.325 4.966 4.640 0.001 0.000 0.253 214 D C 0.094 176.440 176.300 0.076 0.000 1.338 214 D CA 0.181 54.241 54.000 0.099 0.000 0.806 214 D CB 0.802 41.645 40.800 0.072 0.000 1.160 214 D HN 0.546 nan 8.370 nan 0.000 0.514 215 A N 0.196 123.052 122.820 0.060 0.000 2.365 215 A HA 0.508 4.829 4.320 0.001 0.000 0.318 215 A C -0.791 176.804 177.584 0.019 0.000 1.091 215 A CA -0.733 51.337 52.037 0.056 0.000 0.763 215 A CB 1.165 20.201 19.000 0.061 0.000 1.248 215 A HN -0.005 nan 8.150 nan 0.000 0.442 216 D N 2.172 122.580 120.400 0.012 0.000 2.346 216 D HA 0.096 4.737 4.640 0.001 0.000 0.260 216 D C 0.952 177.260 176.300 0.014 0.000 1.252 216 D CA 0.368 54.351 54.000 -0.027 0.000 0.895 216 D CB 1.022 41.755 40.800 -0.112 0.000 1.097 216 D HN 0.770 nan 8.370 nan 0.000 0.489 217 E N 1.699 121.893 120.200 -0.010 0.000 2.478 217 E HA -0.161 4.190 4.350 0.001 0.000 0.194 217 E C 1.122 177.767 176.600 0.076 0.000 1.045 217 E CA 0.169 56.568 56.400 -0.001 0.000 0.868 217 E CB -0.022 29.638 29.700 -0.066 0.000 0.885 217 E HN 0.430 nan 8.360 nan 0.000 0.505 218 Y N 1.713 121.988 120.300 -0.043 0.000 2.517 218 Y HA 0.256 4.807 4.550 0.001 0.000 0.281 218 Y C 0.474 176.381 175.900 0.012 0.000 1.125 218 Y CA -0.810 57.278 58.100 -0.020 0.000 1.283 218 Y CB 0.301 38.747 38.460 -0.024 0.000 1.042 218 Y HN -0.099 nan 8.280 nan 0.000 0.547 219 I N 3.038 123.586 120.570 -0.036 0.000 2.662 219 I HA -0.051 4.119 4.170 0.001 0.000 0.285 219 I C 0.246 176.368 176.117 0.008 0.000 1.161 219 I CA 0.567 61.841 61.300 -0.044 0.000 1.415 219 I CB 0.257 38.302 38.000 0.075 0.000 1.385 219 I HN -0.029 nan 8.210 nan 0.000 0.552 220 R N 6.353 126.804 120.500 -0.081 0.000 2.248 220 R HA 0.224 4.564 4.340 0.001 0.000 0.328 220 R C -0.236 176.124 176.300 0.099 0.000 1.067 220 R CA -0.456 55.635 56.100 -0.015 0.000 0.924 220 R CB 0.189 30.434 30.300 -0.091 0.000 1.013 220 R HN 0.572 nan 8.270 nan 0.000 0.454 221 H N 1.332 120.369 119.070 -0.056 0.000 2.848 221 H HA 0.039 4.595 4.556 0.001 0.000 0.317 221 H C 1.201 176.508 175.328 -0.035 0.000 1.046 221 H CA 0.523 56.549 56.048 -0.036 0.000 1.470 221 H CB 1.054 30.801 29.762 -0.025 0.000 1.483 221 H HN 1.005 nan 8.280 nan 0.000 0.548 222 G N 2.466 111.289 108.800 0.038 0.000 2.160 222 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 222 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 222 G C 0.435 175.336 174.900 0.002 0.000 1.022 222 G CA -0.082 45.027 45.100 0.015 0.000 0.741 222 G HN 0.914 nan 8.290 nan 0.000 0.508 223 A N 0.470 123.284 122.820 -0.010 0.000 2.566 223 A HA 0.572 4.892 4.320 0.001 0.000 0.245 223 A C 1.056 178.631 177.584 -0.015 0.000 1.056 223 A CA 1.537 53.563 52.037 -0.018 0.000 0.757 223 A CB 0.063 19.043 19.000 -0.033 0.000 0.979 223 A HN 1.996 nan 8.150 nan 0.000 0.508 224 T N 0.670 115.219 114.554 -0.008 0.000 2.912 224 T HA 0.463 4.813 4.350 0.001 0.000 0.288 224 T C 0.861 175.562 174.700 0.001 0.000 1.030 224 T CA -0.652 61.446 62.100 -0.004 0.000 1.020 224 T CB 1.026 69.893 68.868 -0.001 0.000 1.056 224 T HN 0.450 nan 8.240 nan 0.000 0.480 225 L N 1.204 122.430 121.223 0.004 0.000 2.042 225 L HA -0.038 4.303 4.340 0.001 0.000 0.210 225 L C 2.163 179.041 176.870 0.014 0.000 1.076 225 L CA 1.956 56.804 54.840 0.012 0.000 0.749 225 L CB -0.911 41.156 42.059 0.014 0.000 0.893 225 L HN 0.799 nan 8.230 nan 0.000 0.432 226 D N -0.851 119.555 120.400 0.010 0.000 2.106 226 D HA -0.218 4.422 4.640 0.001 0.000 0.191 226 D C 2.225 178.532 176.300 0.011 0.000 0.997 226 D CA 2.001 56.007 54.000 0.010 0.000 0.834 226 D CB -0.131 40.674 40.800 0.007 0.000 0.956 226 D HN 0.559 nan 8.370 nan 0.000 0.448 227 S N 0.557 116.262 115.700 0.008 0.000 2.370 227 S HA -0.220 4.251 4.470 0.001 0.000 0.226 227 S C 2.004 176.612 174.600 0.013 0.000 1.033 227 S CA 1.068 59.273 58.200 0.008 0.000 1.011 227 S CB -0.304 62.898 63.200 0.004 0.000 0.852 227 S HN 0.021 nan 8.310 nan 0.000 0.457 228 M N 2.636 122.246 119.600 0.017 0.000 2.108 228 M HA 0.190 4.671 4.480 0.001 0.000 0.261 228 M C 2.304 178.622 176.300 0.029 0.000 1.066 228 M CA 1.266 56.582 55.300 0.026 0.000 1.107 228 M CB -1.514 31.106 32.600 0.032 0.000 1.356 228 M HN 0.510 nan 8.290 nan 0.000 0.406 229 A N -1.565 121.271 122.820 0.025 0.000 2.206 229 A HA -0.079 4.241 4.320 0.001 0.000 0.211 229 A C 2.066 179.662 177.584 0.021 0.000 1.158 229 A CA 0.960 53.012 52.037 0.025 0.000 0.761 229 A CB -0.595 18.418 19.000 0.022 0.000 0.801 229 A HN 0.515 nan 8.150 nan 0.000 0.473 230 K N -0.625 119.786 120.400 0.018 0.000 2.314 230 K HA 0.196 4.516 4.320 0.001 0.000 0.198 230 K C 0.007 176.616 176.600 0.014 0.000 1.045 230 K CA 0.009 56.305 56.287 0.014 0.000 0.988 230 K CB -0.090 32.417 32.500 0.011 0.000 0.783 230 K HN 0.442 nan 8.250 nan 0.000 0.484 231 L N 1.560 122.794 121.223 0.018 0.000 2.452 231 L HA 0.124 4.465 4.340 0.001 0.000 0.267 231 L C 0.493 177.372 176.870 0.015 0.000 1.188 231 L CA -0.263 54.587 54.840 0.017 0.000 0.821 231 L CB 0.390 42.464 42.059 0.025 0.000 1.102 231 L HN 0.002 nan 8.230 nan 0.000 0.470 232 R N 1.370 121.873 120.500 0.005 0.000 2.532 232 R HA 0.363 4.704 4.340 0.001 0.000 0.272 232 R C -2.326 173.973 176.300 -0.001 0.000 1.032 232 R CA -1.681 54.420 56.100 0.001 0.000 1.089 232 R CB 0.342 30.637 30.300 -0.009 0.000 1.098 232 R HN 0.333 nan 8.270 nan 0.000 0.526 233 P HA 0.022 nan 4.420 nan 0.000 0.271 233 P C -0.571 176.700 177.300 -0.049 0.000 1.216 233 P CA 0.238 63.345 63.100 0.013 0.000 0.771 233 P CB 1.065 32.781 31.700 0.028 0.000 0.864 234 A N 1.921 124.677 122.820 -0.106 0.000 2.081 234 A HA 0.108 4.428 4.320 0.001 0.000 0.214 234 A C 0.934 178.085 177.584 -0.722 0.000 1.158 234 A CA 0.945 52.718 52.037 -0.441 0.000 0.724 234 A CB -0.701 17.938 19.000 -0.602 0.000 0.826 234 A HN 0.525 nan 8.150 nan 0.000 0.463 235 F N -1.323 118.640 119.950 0.021 0.000 2.834 235 F HA 0.287 4.814 4.527 0.001 0.000 0.332 235 F C -0.029 175.759 175.800 -0.019 0.000 1.056 235 F CA -0.466 57.540 58.000 0.010 0.000 1.178 235 F CB 0.845 39.833 39.000 -0.020 0.000 1.037 235 F HN 0.077 nan 8.300 nan 0.000 0.580 236 D N 0.109 120.585 120.400 0.126 0.000 2.788 236 D HA 0.220 4.860 4.640 0.001 0.000 0.247 236 D C 0.759 177.079 176.300 0.033 0.000 1.236 236 D CA -0.273 53.762 54.000 0.059 0.000 0.898 236 D CB 1.464 42.285 40.800 0.034 0.000 1.401 236 D HN -0.307 nan 8.370 nan 0.000 0.549 237 K N 2.203 122.615 120.400 0.021 0.000 2.127 237 K HA -0.153 4.167 4.320 0.001 0.000 0.208 237 K C 0.540 177.148 176.600 0.013 0.000 1.047 237 K CA 1.296 57.591 56.287 0.013 0.000 0.927 237 K CB 0.011 32.517 32.500 0.011 0.000 0.716 237 K HN 0.641 nan 8.250 nan 0.000 0.450 238 E N 0.439 120.647 120.200 0.013 0.000 2.423 238 E HA 0.207 4.557 4.350 0.001 0.000 0.198 238 E C 0.681 177.289 176.600 0.013 0.000 1.038 238 E CA -0.325 56.081 56.400 0.011 0.000 1.011 238 E CB 0.464 30.168 29.700 0.007 0.000 1.118 238 E HN 0.139 nan 8.360 nan 0.000 0.451 239 G N 0.669 109.482 108.800 0.022 0.000 2.535 239 G HA2 0.239 4.200 3.960 0.001 0.000 0.303 239 G HA3 0.239 4.200 3.960 0.001 0.000 0.303 239 G C 0.801 175.723 174.900 0.037 0.000 1.237 239 G CA -0.190 44.926 45.100 0.027 0.000 0.986 239 G HN 0.119 nan 8.290 nan 0.000 0.494 240 T N -3.299 111.280 114.554 0.041 0.000 2.985 240 T HA 0.199 4.549 4.350 0.001 0.000 0.254 240 T C 0.673 175.419 174.700 0.077 0.000 1.021 240 T CA -0.074 62.055 62.100 0.048 0.000 0.957 240 T CB 0.142 69.032 68.868 0.036 0.000 1.047 240 T HN 0.224 nan 8.240 nan 0.000 0.511 241 V N 3.784 123.761 119.914 0.105 0.000 2.614 241 V HA 0.547 4.667 4.120 0.001 0.000 0.291 241 V C 0.832 177.058 176.094 0.220 0.000 1.049 241 V CA 0.095 62.501 62.300 0.178 0.000 1.038 241 V CB 0.764 32.700 31.823 0.188 0.000 0.980 241 V HN 0.796 nan 8.190 nan 0.000 0.481 242 T N 1.341 116.024 114.554 0.215 0.000 2.804 242 T HA 0.663 5.014 4.350 0.001 0.000 0.290 242 T C 0.890 175.702 174.700 0.185 0.000 1.099 242 T CA -0.054 62.137 62.100 0.152 0.000 1.011 242 T CB 1.824 70.744 68.868 0.086 0.000 1.291 242 T HN 0.628 nan 8.240 nan 0.000 0.523 243 A N 0.047 122.932 122.820 0.109 0.000 2.015 243 A HA 0.257 4.577 4.320 0.001 0.000 0.219 243 A C 2.253 179.905 177.584 0.114 0.000 1.163 243 A CA 1.874 53.979 52.037 0.113 0.000 0.646 243 A CB -1.551 17.487 19.000 0.064 0.000 0.806 243 A HN 1.158 nan 8.150 nan 0.000 0.448 244 G N 0.794 109.649 108.800 0.092 0.000 2.403 244 G HA2 -0.191 3.769 3.960 0.001 0.000 0.216 244 G HA3 -0.191 3.769 3.960 0.001 0.000 0.216 244 G C 1.036 175.994 174.900 0.097 0.000 1.154 244 G CA 1.101 46.245 45.100 0.073 0.000 0.784 244 G HN 0.772 nan 8.290 nan 0.000 0.538 245 N N -0.010 118.771 118.700 0.135 0.000 2.214 245 N HA 0.489 5.230 4.740 0.001 0.000 0.214 245 N C 0.206 175.838 175.510 0.203 0.000 1.132 245 N CA 0.223 53.372 53.050 0.165 0.000 0.856 245 N CB 0.555 39.138 38.487 0.161 0.000 1.020 245 N HN 0.309 nan 8.380 nan 0.000 0.509 246 A N -0.782 122.156 122.820 0.196 0.000 2.354 246 A HA 0.717 5.038 4.320 0.001 0.000 0.321 246 A C 0.266 177.849 177.584 -0.002 0.000 1.125 246 A CA -0.662 51.439 52.037 0.107 0.000 0.799 246 A CB 1.214 20.395 19.000 0.301 0.000 1.293 246 A HN 0.184 nan 8.150 nan 0.000 0.452 247 S N -0.667 114.910 115.700 -0.205 0.000 2.632 247 S HA 0.575 5.045 4.470 0.001 0.000 0.254 247 S C 0.707 175.307 174.600 0.000 0.000 1.291 247 S CA 0.390 58.552 58.200 -0.064 0.000 0.974 247 S CB 0.377 63.459 63.200 -0.197 0.000 1.016 247 S HN 1.451 nan 8.310 nan 0.000 0.579 248 G N -0.721 108.044 108.800 -0.058 0.000 3.140 248 G HA2 0.617 4.578 3.960 0.001 0.000 0.271 248 G HA3 0.617 4.578 3.960 0.001 0.000 0.271 248 G C -1.591 173.126 174.900 -0.305 0.000 1.370 248 G CA -0.887 44.067 45.100 -0.243 0.000 1.014 248 G HN 0.688 nan 8.290 nan 0.000 0.541 249 L N 0.762 121.752 121.223 -0.389 0.000 2.275 249 L HA 0.485 4.825 4.340 0.001 0.000 0.288 249 L C -0.473 176.242 176.870 -0.258 0.000 1.046 249 L CA -0.542 54.065 54.840 -0.387 0.000 0.805 249 L CB 1.296 42.863 42.059 -0.820 0.000 1.193 249 L HN 0.493 nan 8.230 nan 0.000 0.426 250 N N 1.134 119.744 118.700 -0.150 0.000 2.610 250 N HA 0.480 5.220 4.740 0.001 0.000 0.264 250 N C -1.904 173.595 175.510 -0.019 0.000 1.348 250 N CA -0.911 52.078 53.050 -0.101 0.000 0.819 250 N CB 2.069 40.448 38.487 -0.180 0.000 1.521 250 N HN 0.410 nan 8.380 nan 0.000 0.497 251 D N -0.208 120.206 120.400 0.024 0.000 2.481 251 D HA 0.724 5.365 4.640 0.001 0.000 0.244 251 D C -0.283 176.089 176.300 0.120 0.000 1.057 251 D CA -0.415 53.633 54.000 0.079 0.000 0.848 251 D CB 2.032 42.935 40.800 0.171 0.000 1.388 251 D HN 0.634 nan 8.370 nan 0.000 0.475 252 G N -0.680 108.133 108.800 0.022 0.000 2.356 252 G HA2 0.622 4.582 3.960 0.001 0.000 0.294 252 G HA3 0.622 4.582 3.960 0.001 0.000 0.294 252 G C -1.965 172.872 174.900 -0.105 0.000 1.423 252 G CA -0.441 44.651 45.100 -0.014 0.000 0.806 252 G HN 0.600 nan 8.290 nan 0.000 0.527 253 A N -1.132 121.615 122.820 -0.121 0.000 2.469 253 A HA 1.111 5.432 4.320 0.001 0.000 0.299 253 A C -0.257 177.292 177.584 -0.058 0.000 1.098 253 A CA 0.050 52.026 52.037 -0.102 0.000 0.737 253 A CB 1.775 20.695 19.000 -0.133 0.000 1.312 253 A HN 2.545 nan 8.150 nan 0.000 0.414 254 A N -0.188 122.606 122.820 -0.044 0.000 2.547 254 A HA 0.938 5.258 4.320 0.001 0.000 0.297 254 A C -0.480 177.092 177.584 -0.020 0.000 1.056 254 A CA 0.173 52.201 52.037 -0.014 0.000 0.688 254 A CB 1.176 20.177 19.000 0.000 0.000 1.282 254 A HN 2.598 nan 8.150 nan 0.000 0.400 255 A N 0.294 123.113 122.820 -0.001 0.000 2.569 255 A HA 1.061 5.382 4.320 0.001 0.000 0.290 255 A C -0.444 177.143 177.584 0.004 0.000 1.136 255 A CA -0.137 51.891 52.037 -0.015 0.000 0.710 255 A CB 1.405 20.391 19.000 -0.024 0.000 1.303 255 A HN 2.650 nan 8.150 nan 0.000 0.413 256 A N 0.200 123.009 122.820 -0.018 0.000 2.515 256 A HA 0.668 4.988 4.320 0.001 0.000 0.298 256 A C -1.490 176.079 177.584 -0.026 0.000 1.059 256 A CA -0.416 51.613 52.037 -0.015 0.000 0.698 256 A CB 1.380 20.364 19.000 -0.027 0.000 1.289 256 A HN 1.470 nan 8.150 nan 0.000 0.404 257 L N 3.119 124.332 121.223 -0.017 0.000 2.264 257 L HA 0.675 5.015 4.340 0.001 0.000 0.289 257 L C -1.284 175.572 176.870 -0.023 0.000 1.044 257 L CA -0.259 54.570 54.840 -0.018 0.000 0.807 257 L CB 0.394 42.450 42.059 -0.005 0.000 1.192 257 L HN 0.705 nan 8.230 nan 0.000 0.425 258 L N 6.711 127.918 121.223 -0.026 0.000 2.342 258 L HA 0.719 5.060 4.340 0.001 0.000 0.271 258 L C 0.083 176.945 176.870 -0.014 0.000 1.008 258 L CA -0.549 54.277 54.840 -0.024 0.000 0.818 258 L CB 1.926 43.965 42.059 -0.033 0.000 1.296 258 L HN 0.774 nan 8.230 nan 0.000 0.427 259 M N -0.116 119.479 119.600 -0.008 0.000 3.196 259 M HA 0.445 4.926 4.480 0.001 0.000 0.279 259 M C -1.055 175.246 176.300 0.002 0.000 1.173 259 M CA -0.791 54.508 55.300 -0.001 0.000 0.820 259 M CB 1.947 34.547 32.600 -0.000 0.000 1.621 259 M HN 0.459 nan 8.290 nan 0.000 0.521 260 S N -0.294 115.410 115.700 0.006 0.000 2.580 260 S HA 0.204 4.674 4.470 0.001 0.000 0.274 260 S C 0.672 175.278 174.600 0.009 0.000 1.329 260 S CA 0.385 58.591 58.200 0.009 0.000 1.036 260 S CB 1.433 64.640 63.200 0.011 0.000 0.919 260 S HN 0.956 nan 8.310 nan 0.000 0.515 261 E N 2.350 122.556 120.200 0.011 0.000 2.136 261 E HA -0.268 4.083 4.350 0.001 0.000 0.202 261 E C 2.095 178.701 176.600 0.011 0.000 1.019 261 E CA 1.693 58.100 56.400 0.011 0.000 0.819 261 E CB -0.612 29.097 29.700 0.015 0.000 0.739 261 E HN 0.901 nan 8.360 nan 0.000 0.458 262 A N 0.332 123.158 122.820 0.011 0.000 1.972 262 A HA -0.218 4.102 4.320 0.001 0.000 0.219 262 A C 1.993 179.582 177.584 0.009 0.000 1.169 262 A CA 1.713 53.756 52.037 0.010 0.000 0.635 262 A CB -0.468 18.539 19.000 0.011 0.000 0.810 262 A HN 0.365 nan 8.150 nan 0.000 0.446 263 E N -0.139 120.066 120.200 0.008 0.000 2.046 263 E HA -0.006 4.345 4.350 0.001 0.000 0.190 263 E C 2.155 178.759 176.600 0.007 0.000 0.982 263 E CA 1.157 57.562 56.400 0.007 0.000 0.800 263 E CB -0.333 29.371 29.700 0.007 0.000 0.756 263 E HN 0.488 nan 8.360 nan 0.000 0.449 264 A N 0.261 123.085 122.820 0.006 0.000 1.917 264 A HA -0.264 4.056 4.320 0.001 0.000 0.219 264 A C 2.368 179.956 177.584 0.006 0.000 1.182 264 A CA 2.181 54.221 52.037 0.005 0.000 0.633 264 A CB -1.148 17.854 19.000 0.003 0.000 0.819 264 A HN 0.349 nan 8.150 nan 0.000 0.448 265 S N -0.913 114.791 115.700 0.007 0.000 2.399 265 S HA -0.183 4.287 4.470 0.001 0.000 0.231 265 S C 2.145 176.750 174.600 0.007 0.000 1.022 265 S CA 1.458 59.662 58.200 0.007 0.000 0.983 265 S CB -0.349 62.856 63.200 0.008 0.000 0.803 265 S HN 0.605 nan 8.310 nan 0.000 0.480 266 R N 0.264 120.769 120.500 0.007 0.000 2.081 266 R HA 0.091 4.432 4.340 0.001 0.000 0.235 266 R C 2.276 178.580 176.300 0.007 0.000 1.131 266 R CA 1.541 57.645 56.100 0.007 0.000 0.960 266 R CB -0.148 30.156 30.300 0.007 0.000 0.856 266 R HN 0.372 nan 8.270 nan 0.000 0.436 267 R N -0.582 119.923 120.500 0.007 0.000 2.310 267 R HA 0.115 4.455 4.340 0.001 0.000 0.202 267 R C 0.840 177.144 176.300 0.008 0.000 0.933 267 R CA 0.500 56.605 56.100 0.007 0.000 1.054 267 R CB 0.604 30.909 30.300 0.007 0.000 0.985 267 R HN 0.381 nan 8.270 nan 0.000 0.489 268 G N 1.738 110.542 108.800 0.008 0.000 2.168 268 G HA2 -0.300 3.660 3.960 0.001 0.000 0.257 268 G HA3 -0.300 3.660 3.960 0.001 0.000 0.257 268 G C 0.227 175.132 174.900 0.009 0.000 0.997 268 G CA 0.046 45.151 45.100 0.008 0.000 0.708 268 G HN 0.292 nan 8.290 nan 0.000 0.520 269 I N 0.626 121.200 120.570 0.008 0.000 2.556 269 I HA 0.160 4.330 4.170 0.001 0.000 0.284 269 I C 0.331 176.450 176.117 0.005 0.000 1.114 269 I CA -0.213 61.091 61.300 0.007 0.000 1.418 269 I CB 0.942 38.946 38.000 0.005 0.000 1.394 269 I HN -0.033 nan 8.210 nan 0.000 0.552 270 Q N 7.484 127.287 119.800 0.005 0.000 2.456 270 Q HA 0.356 4.697 4.340 0.001 0.000 0.234 270 Q C -2.222 173.772 176.000 -0.010 0.000 1.061 270 Q CA -1.925 53.879 55.803 0.000 0.000 0.896 270 Q CB 0.430 29.171 28.738 0.004 0.000 1.233 270 Q HN 0.322 nan 8.270 nan 0.000 0.506 271 P HA 0.110 nan 4.420 nan 0.000 0.272 271 P C 0.623 177.892 177.300 -0.052 0.000 1.230 271 P CA -0.308 62.774 63.100 -0.029 0.000 0.788 271 P CB 0.973 32.662 31.700 -0.018 0.000 0.949 272 L N -0.062 121.105 121.223 -0.093 0.000 2.395 272 L HA 0.229 4.570 4.340 0.001 0.000 0.218 272 L C 1.181 177.993 176.870 -0.096 0.000 1.130 272 L CA 0.891 55.641 54.840 -0.149 0.000 0.826 272 L CB -0.478 41.411 42.059 -0.284 0.000 0.941 272 L HN 0.628 nan 8.230 nan 0.000 0.451 273 G N -0.613 108.155 108.800 -0.053 0.000 2.338 273 G HA2 0.291 4.252 3.960 0.001 0.000 0.295 273 G HA3 0.291 4.252 3.960 0.001 0.000 0.295 273 G C -1.845 173.059 174.900 0.006 0.000 1.461 273 G CA -0.819 44.274 45.100 -0.012 0.000 0.817 273 G HN -0.094 nan 8.290 nan 0.000 0.556 274 R N 0.106 120.627 120.500 0.035 0.000 2.460 274 R HA 0.647 4.987 4.340 0.001 0.000 0.303 274 R C -0.416 175.910 176.300 0.045 0.000 0.968 274 R CA -0.862 55.261 56.100 0.038 0.000 0.889 274 R CB 0.974 31.303 30.300 0.049 0.000 1.123 274 R HN 0.406 nan 8.270 nan 0.000 0.455 275 I N 6.180 126.768 120.570 0.030 0.000 2.363 275 I HA 0.004 4.175 4.170 0.001 0.000 0.292 275 I C 1.493 177.620 176.117 0.017 0.000 1.075 275 I CA -0.228 61.091 61.300 0.031 0.000 1.333 275 I CB 1.452 39.473 38.000 0.034 0.000 1.415 275 I HN 0.603 nan 8.210 nan 0.000 0.502 276 V N 3.054 122.948 119.914 -0.034 0.000 2.825 276 V HA 0.182 4.303 4.120 0.001 0.000 0.246 276 V C 0.744 176.753 176.094 -0.140 0.000 1.068 276 V CA 1.230 63.464 62.300 -0.111 0.000 1.088 276 V CB 0.127 31.825 31.823 -0.208 0.000 0.733 276 V HN 0.783 nan 8.190 nan 0.000 0.468 277 S N -0.630 115.001 115.700 -0.116 0.000 2.587 277 S HA 0.664 5.135 4.470 0.001 0.000 0.269 277 S C -1.372 173.286 174.600 0.096 0.000 1.154 277 S CA -0.267 57.888 58.200 -0.074 0.000 0.824 277 S CB 1.561 64.618 63.200 -0.237 0.000 1.118 277 S HN 1.350 nan 8.310 nan 0.000 0.462 278 W N 0.046 121.303 121.300 -0.071 0.000 3.025 278 W HA 0.847 5.508 4.660 0.001 0.000 0.343 278 W C -1.680 174.826 176.519 -0.021 0.000 1.246 278 W CA -0.883 56.441 57.345 -0.035 0.000 1.178 278 W CB 0.978 30.429 29.460 -0.016 0.000 1.463 278 W HN 1.506 nan 8.180 nan 0.000 0.578 279 A N 1.084 123.870 122.820 -0.056 0.000 2.594 279 A HA 0.640 4.961 4.320 0.001 0.000 0.296 279 A C -1.682 175.950 177.584 0.080 0.000 1.061 279 A CA -0.411 51.412 52.037 -0.357 0.000 0.689 279 A CB 1.688 20.517 19.000 -0.285 0.000 1.280 279 A HN 0.710 nan 8.150 nan 0.000 0.406 280 T N 0.491 115.069 114.554 0.040 0.000 2.876 280 T HA 0.713 5.064 4.350 0.001 0.000 0.289 280 T C -1.251 173.489 174.700 0.067 0.000 1.014 280 T CA -0.250 61.954 62.100 0.172 0.000 0.986 280 T CB 1.128 70.196 68.868 0.332 0.000 1.021 280 T HN 1.261 nan 8.240 nan 0.000 0.458 281 V N 2.092 122.049 119.914 0.073 0.000 3.147 281 V HA 0.836 4.956 4.120 0.001 0.000 0.306 281 V C 0.530 176.658 176.094 0.055 0.000 1.209 281 V CA -1.045 61.281 62.300 0.043 0.000 1.023 281 V CB 2.232 34.067 31.823 0.021 0.000 1.059 281 V HN 1.045 nan 8.190 nan 0.000 0.435 282 G N 0.418 109.243 108.800 0.041 0.000 2.410 282 G HA2 0.800 4.760 3.960 0.001 0.000 0.330 282 G HA3 0.800 4.760 3.960 0.001 0.000 0.330 282 G C -0.700 174.218 174.900 0.031 0.000 1.142 282 G CA -0.209 44.916 45.100 0.041 0.000 0.902 282 G HN 1.385 nan 8.290 nan 0.000 0.491 283 V N -1.670 118.265 119.914 0.034 0.000 3.181 283 V HA 0.618 4.738 4.120 0.001 0.000 0.307 283 V C -0.874 175.234 176.094 0.023 0.000 1.310 283 V CA -1.267 61.050 62.300 0.028 0.000 1.067 283 V CB 1.714 33.562 31.823 0.041 0.000 1.081 283 V HN 0.577 nan 8.190 nan 0.000 0.453 284 D N 1.745 122.156 120.400 0.018 0.000 2.450 284 D HA 0.279 4.919 4.640 0.001 0.000 0.247 284 D C -1.663 174.659 176.300 0.037 0.000 1.162 284 D CA -1.302 52.707 54.000 0.015 0.000 0.879 284 D CB 1.934 42.737 40.800 0.005 0.000 1.163 284 D HN 0.421 nan 8.370 nan 0.000 0.472 285 P HA -0.144 nan 4.420 nan 0.000 0.218 285 P C 1.036 178.380 177.300 0.073 0.000 1.148 285 P CA 1.276 64.457 63.100 0.136 0.000 0.822 285 P CB 0.219 32.087 31.700 0.280 0.000 0.784 286 K N -0.353 120.010 120.400 -0.063 0.000 2.160 286 K HA -0.075 4.245 4.320 0.001 0.000 0.206 286 K C 1.010 177.572 176.600 -0.063 0.000 1.047 286 K CA 1.584 57.776 56.287 -0.159 0.000 0.930 286 K CB -0.392 31.939 32.500 -0.281 0.000 0.720 286 K HN 0.200 nan 8.250 nan 0.000 0.450 287 V N -1.122 118.779 119.914 -0.023 0.000 2.711 287 V HA 0.138 4.258 4.120 0.001 0.000 0.335 287 V C 0.856 176.968 176.094 0.031 0.000 1.235 287 V CA -0.567 61.732 62.300 -0.002 0.000 1.250 287 V CB 0.124 31.958 31.823 0.020 0.000 1.469 287 V HN 0.120 nan 8.190 nan 0.000 0.646 288 M N 0.473 120.098 119.600 0.042 0.000 2.346 288 M HA 0.187 4.668 4.480 0.001 0.000 0.263 288 M C 1.756 178.096 176.300 0.067 0.000 1.064 288 M CA 2.422 57.764 55.300 0.070 0.000 1.083 288 M CB -1.329 31.333 32.600 0.102 0.000 1.399 288 M HN 0.316 nan 8.290 nan 0.000 0.435 289 G N 0.375 109.202 108.800 0.045 0.000 2.479 289 G HA2 -0.187 3.773 3.960 0.001 0.000 0.220 289 G HA3 -0.187 3.773 3.960 0.001 0.000 0.220 289 G C 1.585 176.500 174.900 0.024 0.000 1.115 289 G CA 1.266 46.390 45.100 0.040 0.000 0.757 289 G HN 0.705 nan 8.290 nan 0.000 0.560 290 T N -1.698 112.882 114.554 0.043 0.000 3.118 290 T HA 0.188 4.539 4.350 0.001 0.000 0.260 290 T C 2.348 177.078 174.700 0.051 0.000 1.139 290 T CA 1.064 63.197 62.100 0.054 0.000 1.085 290 T CB -0.071 68.865 68.868 0.112 0.000 0.934 290 T HN 0.197 nan 8.240 nan 0.000 0.518 291 G N 3.012 111.848 108.800 0.059 0.000 2.574 291 G HA2 -0.214 3.747 3.960 0.001 0.000 0.220 291 G HA3 -0.214 3.747 3.960 0.001 0.000 0.220 291 G C -0.535 174.405 174.900 0.067 0.000 1.173 291 G CA 1.015 46.155 45.100 0.067 0.000 0.772 291 G HN 0.484 nan 8.290 nan 0.000 0.585 292 P HA 0.001 nan 4.420 nan 0.000 0.222 292 P C 1.803 179.135 177.300 0.054 0.000 1.147 292 P CA 0.564 63.719 63.100 0.093 0.000 0.790 292 P CB -0.030 31.744 31.700 0.123 0.000 0.780 293 I N 0.948 121.523 120.570 0.009 0.000 2.090 293 I HA -0.140 4.031 4.170 0.001 0.000 0.236 293 I C -0.308 175.801 176.117 -0.012 0.000 1.064 293 I CA 1.902 63.181 61.300 -0.035 0.000 1.324 293 I CB -2.050 35.939 38.000 -0.018 0.000 1.044 293 I HN 0.043 nan 8.210 nan 0.000 0.399 294 P HA -0.127 nan 4.420 nan 0.000 0.217 294 P C 1.387 178.695 177.300 0.014 0.000 1.151 294 P CA 1.886 64.992 63.100 0.009 0.000 0.828 294 P CB 0.002 31.710 31.700 0.014 0.000 0.788 295 A N 0.412 123.253 122.820 0.036 0.000 1.877 295 A HA -0.129 4.191 4.320 0.001 0.000 0.216 295 A C 2.495 180.114 177.584 0.059 0.000 1.186 295 A CA 2.142 54.208 52.037 0.049 0.000 0.620 295 A CB -1.519 17.533 19.000 0.087 0.000 0.822 295 A HN 0.178 nan 8.150 nan 0.000 0.443 296 S N -0.287 115.466 115.700 0.089 0.000 2.356 296 S HA -0.143 4.327 4.470 0.001 0.000 0.223 296 S C 2.125 176.774 174.600 0.082 0.000 1.032 296 S CA 1.153 59.434 58.200 0.135 0.000 1.005 296 S CB -0.333 62.992 63.200 0.207 0.000 0.867 296 S HN 0.521 nan 8.310 nan 0.000 0.449 297 R N 1.250 121.768 120.500 0.030 0.000 2.081 297 R HA -0.017 4.324 4.340 0.001 0.000 0.235 297 R C 2.326 178.625 176.300 -0.001 0.000 1.131 297 R CA 1.188 57.296 56.100 0.012 0.000 0.960 297 R CB -0.485 29.809 30.300 -0.011 0.000 0.856 297 R HN 0.210 nan 8.270 nan 0.000 0.436 298 K N 1.111 121.499 120.400 -0.020 0.000 2.057 298 K HA -0.016 4.305 4.320 0.001 0.000 0.206 298 K C 1.881 178.426 176.600 -0.091 0.000 1.050 298 K CA 1.608 57.858 56.287 -0.061 0.000 0.935 298 K CB -0.428 32.024 32.500 -0.081 0.000 0.715 298 K HN 0.122 nan 8.250 nan 0.000 0.439 299 A N 0.616 123.399 122.820 -0.062 0.000 1.902 299 A HA -0.095 4.225 4.320 0.001 0.000 0.217 299 A C 2.260 179.780 177.584 -0.107 0.000 1.181 299 A CA 1.592 53.578 52.037 -0.086 0.000 0.623 299 A CB -0.692 18.307 19.000 -0.002 0.000 0.818 299 A HN 0.315 nan 8.150 nan 0.000 0.443 300 L N -0.853 120.359 121.223 -0.018 0.000 2.093 300 L HA -0.188 4.153 4.340 0.001 0.000 0.208 300 L C 2.674 179.533 176.870 -0.019 0.000 1.085 300 L CA 1.702 56.558 54.840 0.026 0.000 0.755 300 L CB -0.442 41.707 42.059 0.150 0.000 0.904 300 L HN 0.603 nan 8.230 nan 0.000 0.435 301 E N 0.435 120.617 120.200 -0.030 0.000 2.051 301 E HA -0.237 4.113 4.350 0.001 0.000 0.192 301 E C 2.362 178.910 176.600 -0.086 0.000 0.991 301 E CA 1.110 57.486 56.400 -0.039 0.000 0.799 301 E CB 0.091 29.766 29.700 -0.042 0.000 0.748 301 E HN 0.364 nan 8.360 nan 0.000 0.449 302 R N -0.208 120.211 120.500 -0.136 0.000 2.096 302 R HA -0.100 4.241 4.340 0.001 0.000 0.235 302 R C 2.261 178.431 176.300 -0.216 0.000 1.127 302 R CA 1.050 57.047 56.100 -0.172 0.000 0.968 302 R CB -0.257 29.911 30.300 -0.220 0.000 0.861 302 R HN 0.167 nan 8.270 nan 0.000 0.440 303 A N 0.095 122.718 122.820 -0.327 0.000 2.168 303 A HA 0.105 4.426 4.320 0.001 0.000 0.215 303 A C 1.488 178.824 177.584 -0.413 0.000 1.152 303 A CA 0.980 52.652 52.037 -0.608 0.000 0.716 303 A CB -0.230 18.020 19.000 -1.251 0.000 0.794 303 A HN 0.474 nan 8.150 nan 0.000 0.465 304 G N -2.839 105.880 108.800 -0.135 0.000 2.160 304 G HA2 -0.246 3.715 3.960 0.001 0.000 0.251 304 G HA3 -0.246 3.715 3.960 0.001 0.000 0.251 304 G C -0.247 174.813 174.900 0.266 0.000 1.008 304 G CA 0.424 45.555 45.100 0.051 0.000 0.724 304 G HN 0.374 nan 8.290 nan 0.000 0.514 305 W N 0.387 121.701 121.300 0.023 0.000 2.578 305 W HA 0.697 5.357 4.660 0.001 0.000 0.346 305 W C 0.687 177.227 176.519 0.035 0.000 1.075 305 W CA -1.640 55.724 57.345 0.031 0.000 1.233 305 W CB 0.905 30.391 29.460 0.042 0.000 1.358 305 W HN -0.005 nan 8.180 nan 0.000 0.574 306 K N 1.528 122.075 120.400 0.244 0.000 2.090 306 K HA 0.310 4.630 4.320 0.001 0.000 0.249 306 K C 1.003 177.705 176.600 0.170 0.000 0.995 306 K CA -0.749 55.632 56.287 0.157 0.000 0.914 306 K CB 1.407 33.961 32.500 0.089 0.000 1.057 306 K HN 0.173 nan 8.250 nan 0.000 0.462 307 I N 1.133 121.793 120.570 0.151 0.000 2.286 307 I HA -0.197 3.974 4.170 0.001 0.000 0.248 307 I C 2.241 178.456 176.117 0.164 0.000 1.115 307 I CA 1.646 63.061 61.300 0.191 0.000 1.392 307 I CB -0.588 37.500 38.000 0.146 0.000 1.065 307 I HN 0.932 nan 8.210 nan 0.000 0.418 308 G N 0.191 109.050 108.800 0.099 0.000 2.470 308 G HA2 -0.214 3.746 3.960 0.001 0.000 0.220 308 G HA3 -0.214 3.746 3.960 0.001 0.000 0.220 308 G C 1.244 176.147 174.900 0.004 0.000 1.121 308 G CA 0.755 45.890 45.100 0.059 0.000 0.766 308 G HN 0.318 nan 8.290 nan 0.000 0.553 309 D N 0.336 120.718 120.400 -0.030 0.000 2.218 309 D HA -0.028 4.613 4.640 0.001 0.000 0.204 309 D C 1.355 177.524 176.300 -0.219 0.000 0.976 309 D CA 0.231 54.124 54.000 -0.178 0.000 0.853 309 D CB -0.095 40.497 40.800 -0.346 0.000 0.939 309 D HN 0.257 nan 8.370 nan 0.000 0.481 310 L N 1.578 122.747 121.223 -0.089 0.000 2.455 310 L HA 0.025 4.366 4.340 0.001 0.000 0.272 310 L C 1.209 178.032 176.870 -0.077 0.000 1.174 310 L CA 0.039 54.834 54.840 -0.075 0.000 0.869 310 L CB 0.754 42.850 42.059 0.062 0.000 1.130 310 L HN -0.150 nan 8.230 nan 0.000 0.474 311 D N 2.413 122.752 120.400 -0.101 0.000 2.388 311 D HA 0.190 4.830 4.640 0.001 0.000 0.208 311 D C -0.167 176.088 176.300 -0.075 0.000 1.035 311 D CA 0.590 54.541 54.000 -0.081 0.000 0.875 311 D CB 1.092 41.840 40.800 -0.087 0.000 0.984 311 D HN 0.143 nan 8.370 nan 0.000 0.508 312 L N 0.811 121.985 121.223 -0.082 0.000 2.526 312 L HA 0.317 4.658 4.340 0.001 0.000 0.263 312 L C -1.541 175.250 176.870 -0.131 0.000 0.943 312 L CA -0.678 54.105 54.840 -0.094 0.000 0.859 312 L CB 2.501 44.528 42.059 -0.055 0.000 1.313 312 L HN -0.351 nan 8.230 nan 0.000 0.406 313 V N 3.177 122.956 119.914 -0.225 0.000 2.735 313 V HA 0.612 4.733 4.120 0.001 0.000 0.310 313 V C -0.786 175.172 176.094 -0.227 0.000 1.061 313 V CA -0.706 61.395 62.300 -0.330 0.000 0.913 313 V CB 2.126 33.465 31.823 -0.805 0.000 1.005 313 V HN 0.616 nan 8.190 nan 0.000 0.428 314 E N 3.123 123.238 120.200 -0.143 0.000 2.101 314 E HA 0.582 4.932 4.350 0.001 0.000 0.260 314 E C -0.512 176.066 176.600 -0.037 0.000 0.897 314 E CA -0.251 56.113 56.400 -0.061 0.000 0.744 314 E CB 1.807 31.509 29.700 0.003 0.000 1.140 314 E HN 0.758 nan 8.360 nan 0.000 0.419 315 A N 4.160 126.964 122.820 -0.028 0.000 2.316 315 A HA 0.279 4.599 4.320 0.001 0.000 0.324 315 A C 0.230 177.872 177.584 0.096 0.000 1.375 315 A CA -0.766 51.316 52.037 0.074 0.000 0.882 315 A CB 0.108 19.206 19.000 0.164 0.000 1.152 315 A HN 0.436 nan 8.150 nan 0.000 0.512 316 N N 1.911 120.662 118.700 0.085 0.000 2.293 316 N HA -0.042 4.698 4.740 0.001 0.000 0.253 316 N C -0.136 175.397 175.510 0.039 0.000 1.248 316 N CA 0.861 53.948 53.050 0.061 0.000 0.845 316 N CB 0.387 38.911 38.487 0.063 0.000 1.073 316 N HN 0.629 nan 8.380 nan 0.000 0.464 317 E N 2.497 122.708 120.200 0.019 0.000 2.206 317 E HA 0.251 4.602 4.350 0.001 0.000 0.244 317 E C 0.331 176.843 176.600 -0.148 0.000 1.055 317 E CA -0.513 55.909 56.400 0.036 0.000 0.970 317 E CB 0.372 30.173 29.700 0.169 0.000 1.256 317 E HN 0.671 nan 8.360 nan 0.000 0.456 318 A N 2.706 125.376 122.820 -0.250 0.000 1.858 318 A HA -0.050 4.271 4.320 0.001 0.000 0.216 318 A C 0.377 177.491 177.584 -0.783 0.000 1.190 318 A CA 1.198 52.889 52.037 -0.576 0.000 0.617 318 A CB 0.023 18.823 19.000 -0.332 0.000 0.827 318 A HN 0.409 nan 8.150 nan 0.000 0.443 319 F N -4.125 115.779 119.950 -0.076 0.000 2.588 319 F HA 0.596 5.124 4.527 0.001 0.000 0.310 319 F C 1.096 176.847 175.800 -0.082 0.000 1.082 319 F CA -0.440 57.533 58.000 -0.046 0.000 0.929 319 F CB 1.709 40.666 39.000 -0.073 0.000 1.254 319 F HN 0.101 nan 8.300 nan 0.000 0.455 320 A N 1.523 124.419 122.820 0.127 0.000 1.940 320 A HA -0.069 4.251 4.320 0.001 0.000 0.219 320 A C 2.192 179.621 177.584 -0.257 0.000 1.176 320 A CA 2.239 54.212 52.037 -0.107 0.000 0.631 320 A CB -1.063 17.993 19.000 0.094 0.000 0.814 320 A HN 0.914 nan 8.150 nan 0.000 0.446 321 A N 0.291 123.063 122.820 -0.079 0.000 1.858 321 A HA -0.212 4.108 4.320 0.001 0.000 0.216 321 A C 2.165 179.638 177.584 -0.187 0.000 1.190 321 A CA 2.192 54.159 52.037 -0.117 0.000 0.617 321 A CB -0.719 18.237 19.000 -0.074 0.000 0.827 321 A HN 0.719 nan 8.150 nan 0.000 0.443 322 Q N -0.005 119.724 119.800 -0.118 0.000 2.119 322 Q HA 0.136 4.476 4.340 0.001 0.000 0.201 322 Q C 1.872 177.737 176.000 -0.226 0.000 0.972 322 Q CA 2.121 57.838 55.803 -0.142 0.000 0.847 322 Q CB -0.940 27.791 28.738 -0.012 0.000 0.903 322 Q HN 0.478 nan 8.270 nan 0.000 0.433 323 A N 0.657 123.323 122.820 -0.257 0.000 1.873 323 A HA -0.150 4.171 4.320 0.001 0.000 0.215 323 A C 2.392 179.705 177.584 -0.452 0.000 1.186 323 A CA 1.358 53.202 52.037 -0.322 0.000 0.616 323 A CB -1.206 17.537 19.000 -0.429 0.000 0.823 323 A HN 0.621 nan 8.150 nan 0.000 0.442 324 C N -0.812 118.090 119.300 -0.663 0.000 2.401 324 C HA -0.023 4.438 4.460 0.001 0.000 0.276 324 C C 3.306 178.046 174.990 -0.416 0.000 1.233 324 C CA 0.865 59.603 59.018 -0.466 0.000 1.753 324 C CB -1.508 26.004 27.740 -0.381 0.000 2.029 324 C HN 0.699 nan 8.230 nan 0.000 0.478 325 A N 0.379 122.858 122.820 -0.569 0.000 1.858 325 A HA -0.114 4.206 4.320 0.001 0.000 0.216 325 A C 2.321 179.340 177.584 -0.941 0.000 1.190 325 A CA 2.314 53.703 52.037 -1.081 0.000 0.617 325 A CB -0.922 17.274 19.000 -1.341 0.000 0.827 325 A HN 0.352 nan 8.150 nan 0.000 0.443 326 V N 1.013 120.607 119.914 -0.532 0.000 2.231 326 V HA -0.330 3.790 4.120 0.001 0.000 0.248 326 V C 2.381 178.283 176.094 -0.319 0.000 1.054 326 V CA 2.407 64.507 62.300 -0.335 0.000 1.015 326 V CB -1.151 30.613 31.823 -0.099 0.000 0.638 326 V HN 0.575 nan 8.190 nan 0.000 0.444 327 N N 0.058 118.682 118.700 -0.127 0.000 2.094 327 N HA -0.189 4.552 4.740 0.001 0.000 0.191 327 N C 1.794 177.214 175.510 -0.149 0.000 1.023 327 N CA 1.489 54.551 53.050 0.020 0.000 0.857 327 N CB -0.394 38.214 38.487 0.202 0.000 1.013 327 N HN 0.499 nan 8.380 nan 0.000 0.426 328 K N 0.423 120.693 120.400 -0.217 0.000 2.044 328 K HA -0.148 4.173 4.320 0.001 0.000 0.210 328 K C 1.673 178.181 176.600 -0.153 0.000 1.049 328 K CA 1.454 57.637 56.287 -0.174 0.000 0.927 328 K CB -0.129 32.234 32.500 -0.229 0.000 0.713 328 K HN 0.260 nan 8.250 nan 0.000 0.443 329 D N 0.485 120.712 120.400 -0.289 0.000 2.103 329 D HA -0.110 4.530 4.640 0.001 0.000 0.199 329 D C 1.866 178.049 176.300 -0.195 0.000 0.978 329 D CA 0.999 54.937 54.000 -0.103 0.000 0.829 329 D CB 0.185 40.935 40.800 -0.083 0.000 0.981 329 D HN 0.129 nan 8.370 nan 0.000 0.464 330 L N -0.272 120.691 121.223 -0.433 0.000 2.179 330 L HA 0.088 4.429 4.340 0.001 0.000 0.208 330 L C 1.929 178.530 176.870 -0.447 0.000 1.096 330 L CA 0.877 55.351 54.840 -0.610 0.000 0.779 330 L CB -0.349 40.913 42.059 -1.328 0.000 0.922 330 L HN 0.281 nan 8.230 nan 0.000 0.443 331 G N -0.386 108.201 108.800 -0.356 0.000 2.143 331 G HA2 -0.255 3.706 3.960 0.001 0.000 0.249 331 G HA3 -0.255 3.706 3.960 0.001 0.000 0.249 331 G C -0.111 174.814 174.900 0.040 0.000 0.981 331 G CA 0.132 45.169 45.100 -0.104 0.000 0.665 331 G HN 0.378 nan 8.290 nan 0.000 0.528 332 W N 0.873 122.187 121.300 0.023 0.000 2.181 332 W HA 0.600 5.261 4.660 0.001 0.000 0.335 332 W C 0.066 176.600 176.519 0.024 0.000 1.310 332 W CA -2.377 54.984 57.345 0.025 0.000 1.226 332 W CB 0.324 29.803 29.460 0.032 0.000 1.155 332 W HN 0.108 nan 8.180 nan 0.000 0.565 333 D N 5.054 125.619 120.400 0.275 0.000 2.479 333 D HA -0.068 4.572 4.640 0.001 0.000 0.257 333 D C -0.895 175.486 176.300 0.135 0.000 1.230 333 D CA -0.912 53.181 54.000 0.155 0.000 0.912 333 D CB 1.088 41.938 40.800 0.084 0.000 1.130 333 D HN 0.187 nan 8.370 nan 0.000 0.515 334 P HA -0.171 nan 4.420 nan 0.000 0.221 334 P C 1.284 178.610 177.300 0.043 0.000 1.145 334 P CA 0.870 64.046 63.100 0.126 0.000 0.795 334 P CB 0.007 31.788 31.700 0.135 0.000 0.775 335 S N 0.325 116.041 115.700 0.027 0.000 2.447 335 S HA -0.114 4.356 4.470 0.001 0.000 0.233 335 S C 1.846 176.426 174.600 -0.033 0.000 1.006 335 S CA 0.874 59.071 58.200 -0.005 0.000 0.957 335 S CB -1.459 61.740 63.200 -0.001 0.000 0.773 335 S HN 0.382 nan 8.310 nan 0.000 0.507 336 I N -0.894 119.646 120.570 -0.050 0.000 3.883 336 I HA 0.419 4.589 4.170 0.001 0.000 0.326 336 I C -0.454 175.569 176.117 -0.157 0.000 1.283 336 I CA -0.442 60.803 61.300 -0.091 0.000 1.161 336 I CB 0.236 38.183 38.000 -0.088 0.000 1.012 336 I HN -0.011 nan 8.210 nan 0.000 0.421 337 V N 3.193 123.013 119.914 -0.156 0.000 2.439 337 V HA 0.267 4.387 4.120 0.001 0.000 0.282 337 V C 0.105 176.142 176.094 -0.094 0.000 1.039 337 V CA -0.512 61.669 62.300 -0.198 0.000 0.913 337 V CB 0.744 32.452 31.823 -0.192 0.000 0.983 337 V HN 0.526 nan 8.190 nan 0.000 0.460 338 N N 2.194 120.846 118.700 -0.081 0.000 2.689 338 N HA -0.155 4.585 4.740 0.001 0.000 0.263 338 N C 0.951 176.442 175.510 -0.032 0.000 0.987 338 N CA 1.036 54.068 53.050 -0.030 0.000 0.782 338 N CB -0.793 37.691 38.487 -0.006 0.000 0.903 338 N HN 0.861 nan 8.380 nan 0.000 0.547 339 V N -3.028 116.865 119.914 -0.034 0.000 2.913 339 V HA -0.072 4.048 4.120 0.001 0.000 0.260 339 V C 1.197 177.269 176.094 -0.037 0.000 1.098 339 V CA 1.427 63.701 62.300 -0.043 0.000 1.121 339 V CB 0.033 31.827 31.823 -0.047 0.000 0.714 339 V HN 0.304 nan 8.190 nan 0.000 0.487 340 N N 1.467 120.173 118.700 0.009 0.000 2.321 340 N HA 0.432 5.172 4.740 0.001 0.000 0.242 340 N C 0.798 176.404 175.510 0.160 0.000 1.141 340 N CA 0.911 53.980 53.050 0.032 0.000 0.864 340 N CB 0.762 39.266 38.487 0.028 0.000 1.100 340 N HN 0.816 nan 8.380 nan 0.000 0.510 341 G N -0.855 107.979 108.800 0.057 0.000 2.781 341 G HA2 0.074 4.035 3.960 0.001 0.000 0.683 341 G HA3 0.074 4.035 3.960 0.001 0.000 0.683 341 G C -0.163 174.766 174.900 0.048 0.000 1.390 341 G CA -0.556 44.566 45.100 0.036 0.000 0.850 341 G HN 0.492 nan 8.290 nan 0.000 0.557 342 G N -2.006 106.802 108.800 0.013 0.000 3.105 342 G HA2 0.834 4.795 3.960 0.001 0.000 0.277 342 G HA3 0.834 4.795 3.960 0.001 0.000 0.277 342 G C 1.155 176.081 174.900 0.043 0.000 1.375 342 G CA 0.986 46.108 45.100 0.037 0.000 0.962 342 G HN 2.043 nan 8.290 nan 0.000 0.541 343 A N -0.696 122.156 122.820 0.052 0.000 1.986 343 A HA -0.038 4.282 4.320 0.001 0.000 0.220 343 A C 2.302 179.942 177.584 0.093 0.000 1.171 343 A CA 1.671 53.745 52.037 0.061 0.000 0.640 343 A CB -0.631 18.377 19.000 0.014 0.000 0.811 343 A HN 0.536 nan 8.150 nan 0.000 0.451 344 I N -0.558 120.056 120.570 0.073 0.000 2.264 344 I HA -0.314 3.856 4.170 0.001 0.000 0.248 344 I C 2.863 179.031 176.117 0.085 0.000 1.111 344 I CA 1.244 62.601 61.300 0.095 0.000 1.382 344 I CB -0.243 37.810 38.000 0.090 0.000 1.060 344 I HN 0.383 nan 8.210 nan 0.000 0.418 345 A N 0.499 123.334 122.820 0.025 0.000 1.878 345 A HA 0.031 4.351 4.320 0.001 0.000 0.213 345 A C 2.217 179.818 177.584 0.028 0.000 1.192 345 A CA 0.952 52.957 52.037 -0.053 0.000 0.619 345 A CB -0.489 18.488 19.000 -0.038 0.000 0.837 345 A HN 0.332 nan 8.150 nan 0.000 0.446 346 I N -1.137 119.494 120.570 0.102 0.000 2.584 346 I HA 0.241 4.412 4.170 0.001 0.000 0.255 346 I C 1.257 177.512 176.117 0.229 0.000 1.145 346 I CA 0.924 62.281 61.300 0.094 0.000 1.462 346 I CB -0.217 37.758 38.000 -0.042 0.000 1.102 346 I HN 0.503 nan 8.210 nan 0.000 0.433 347 G N 0.337 109.306 108.800 0.281 0.000 2.497 347 G HA2 -0.174 3.786 3.960 0.001 0.000 0.686 347 G HA3 -0.174 3.786 3.960 0.001 0.000 0.686 347 G C -1.009 173.931 174.900 0.067 0.000 1.288 347 G CA -0.783 44.365 45.100 0.080 0.000 0.899 347 G HN 0.328 nan 8.290 nan 0.000 0.608 348 H N 1.355 120.342 119.070 -0.138 0.000 2.448 348 H HA 0.554 5.110 4.556 0.001 0.000 0.237 348 H C -2.261 173.004 175.328 -0.104 0.000 1.391 348 H CA -1.815 54.169 56.048 -0.107 0.000 1.477 348 H CB 1.343 31.027 29.762 -0.130 0.000 1.520 348 H HN 0.392 nan 8.280 nan 0.000 0.502 349 P HA 0.071 nan 4.420 nan 0.000 0.260 349 P C 1.196 178.323 177.300 -0.289 0.000 1.651 349 P CA -0.009 62.973 63.100 -0.196 0.000 1.139 349 P CB 0.102 31.742 31.700 -0.100 0.000 1.756 350 I N 2.158 122.494 120.570 -0.390 0.000 2.151 350 I HA -0.356 3.814 4.170 0.001 0.000 0.236 350 I C 2.474 178.444 176.117 -0.245 0.000 1.000 350 I CA 2.393 63.428 61.300 -0.442 0.000 1.285 350 I CB -1.460 36.400 38.000 -0.234 0.000 0.994 350 I HN 0.298 nan 8.210 nan 0.000 0.396 351 G N -0.495 108.218 108.800 -0.145 0.000 2.471 351 G HA2 -0.008 3.953 3.960 0.001 0.000 0.219 351 G HA3 -0.008 3.953 3.960 0.001 0.000 0.219 351 G C 1.615 176.463 174.900 -0.087 0.000 1.125 351 G CA 0.763 45.809 45.100 -0.091 0.000 0.775 351 G HN 0.581 nan 8.290 nan 0.000 0.548 352 A N 0.073 122.832 122.820 -0.103 0.000 2.095 352 A HA 0.355 4.676 4.320 0.001 0.000 0.212 352 A C 2.497 180.043 177.584 -0.062 0.000 1.162 352 A CA 1.311 53.301 52.037 -0.079 0.000 0.753 352 A CB -0.158 18.795 19.000 -0.079 0.000 0.840 352 A HN 0.201 nan 8.150 nan 0.000 0.468 353 S N 0.270 115.918 115.700 -0.088 0.000 2.372 353 S HA -0.194 4.276 4.470 0.001 0.000 0.227 353 S C 2.033 176.652 174.600 0.031 0.000 1.044 353 S CA 1.706 59.896 58.200 -0.018 0.000 1.050 353 S CB -0.595 62.609 63.200 0.006 0.000 0.901 353 S HN 0.769 nan 8.310 nan 0.000 0.447 354 G N 0.560 109.373 108.800 0.022 0.000 2.408 354 G HA2 0.040 4.001 3.960 0.001 0.000 0.217 354 G HA3 0.040 4.001 3.960 0.001 0.000 0.217 354 G C 1.466 176.377 174.900 0.018 0.000 1.150 354 G CA 0.843 45.964 45.100 0.034 0.000 0.776 354 G HN 0.597 nan 8.290 nan 0.000 0.542 355 A N 0.189 123.007 122.820 -0.003 0.000 1.970 355 A HA 0.159 4.480 4.320 0.001 0.000 0.216 355 A C 2.355 179.951 177.584 0.020 0.000 1.170 355 A CA 1.270 53.306 52.037 -0.002 0.000 0.645 355 A CB -0.310 18.675 19.000 -0.024 0.000 0.816 355 A HN 0.210 nan 8.150 nan 0.000 0.447 356 R N 0.867 121.376 120.500 0.016 0.000 2.088 356 R HA -0.165 4.175 4.340 0.001 0.000 0.232 356 R C 2.154 178.482 176.300 0.046 0.000 1.136 356 R CA 2.191 58.306 56.100 0.024 0.000 0.926 356 R CB -0.934 29.369 30.300 0.006 0.000 0.837 356 R HN 0.735 nan 8.270 nan 0.000 0.429 357 I N -0.396 120.204 120.570 0.050 0.000 2.454 357 I HA -0.217 3.953 4.170 0.001 0.000 0.254 357 I C 2.254 178.410 176.117 0.066 0.000 1.156 357 I CA 1.292 62.629 61.300 0.061 0.000 1.433 357 I CB -0.392 37.645 38.000 0.062 0.000 1.082 357 I HN 0.092 nan 8.210 nan 0.000 0.432 358 L N 2.014 123.270 121.223 0.056 0.000 2.056 358 L HA -0.162 4.178 4.340 0.001 0.000 0.207 358 L C 2.301 179.210 176.870 0.065 0.000 1.078 358 L CA 1.818 56.687 54.840 0.048 0.000 0.749 358 L CB -1.201 40.875 42.059 0.029 0.000 0.901 358 L HN 0.282 nan 8.230 nan 0.000 0.433 359 N N -0.892 117.869 118.700 0.101 0.000 2.036 359 N HA -0.215 4.526 4.740 0.001 0.000 0.195 359 N C 1.593 177.271 175.510 0.281 0.000 1.037 359 N CA 2.340 55.514 53.050 0.207 0.000 0.855 359 N CB -0.262 38.363 38.487 0.230 0.000 1.033 359 N HN 0.460 nan 8.380 nan 0.000 0.423 360 T N 2.011 116.689 114.554 0.207 0.000 2.746 360 T HA -0.133 4.217 4.350 0.001 0.000 0.267 360 T C 1.994 176.800 174.700 0.177 0.000 1.039 360 T CA 0.642 62.878 62.100 0.227 0.000 1.142 360 T CB -0.329 68.650 68.868 0.185 0.000 0.866 360 T HN 0.114 nan 8.240 nan 0.000 0.444 361 L N 0.735 122.022 121.223 0.107 0.000 2.017 361 L HA 0.036 4.376 4.340 0.001 0.000 0.208 361 L C 2.191 179.083 176.870 0.037 0.000 1.073 361 L CA 1.587 56.462 54.840 0.058 0.000 0.745 361 L CB -0.620 41.459 42.059 0.035 0.000 0.894 361 L HN 0.231 nan 8.230 nan 0.000 0.432 362 L N -1.853 119.370 121.223 0.000 0.000 2.017 362 L HA -0.212 4.128 4.340 0.001 0.000 0.208 362 L C 2.373 179.147 176.870 -0.160 0.000 1.073 362 L CA 1.343 56.106 54.840 -0.129 0.000 0.745 362 L CB -0.530 41.373 42.059 -0.261 0.000 0.894 362 L HN 0.194 nan 8.230 nan 0.000 0.432 363 F N -0.003 119.969 119.950 0.036 0.000 2.206 363 F HA -0.170 4.357 4.527 0.001 0.000 0.298 363 F C 2.603 178.414 175.800 0.018 0.000 1.090 363 F CA 1.233 59.253 58.000 0.032 0.000 1.323 363 F CB -0.285 38.745 39.000 0.049 0.000 1.028 363 F HN 0.048 nan 8.300 nan 0.000 0.492 364 E N 0.315 120.623 120.200 0.179 0.000 2.150 364 E HA -0.186 4.164 4.350 0.001 0.000 0.193 364 E C 2.109 178.732 176.600 0.039 0.000 0.985 364 E CA 1.328 57.779 56.400 0.085 0.000 0.814 364 E CB -0.292 29.444 29.700 0.059 0.000 0.752 364 E HN 0.349 nan 8.360 nan 0.000 0.466 365 M N -0.092 119.522 119.600 0.022 0.000 2.086 365 M HA -0.164 4.316 4.480 0.001 0.000 0.261 365 M C 2.362 178.661 176.300 -0.003 0.000 1.067 365 M CA 1.739 57.038 55.300 -0.003 0.000 1.116 365 M CB -0.226 32.365 32.600 -0.014 0.000 1.348 365 M HN -0.015 nan 8.290 nan 0.000 0.407 366 K N 0.268 120.666 120.400 -0.003 0.000 2.032 366 K HA -0.222 4.098 4.320 0.001 0.000 0.209 366 K C 2.107 178.724 176.600 0.029 0.000 1.048 366 K CA 1.615 57.907 56.287 0.007 0.000 0.927 366 K CB -0.102 32.405 32.500 0.012 0.000 0.712 366 K HN 0.140 nan 8.250 nan 0.000 0.441 367 R N 0.437 120.967 120.500 0.050 0.000 2.083 367 R HA -0.105 4.235 4.340 0.001 0.000 0.237 367 R C 2.026 178.332 176.300 0.011 0.000 1.137 367 R CA 1.827 57.949 56.100 0.037 0.000 0.951 367 R CB 0.018 30.343 30.300 0.041 0.000 0.851 367 R HN 0.203 nan 8.270 nan 0.000 0.434 368 R N -1.209 119.292 120.500 0.003 0.000 2.276 368 R HA 0.147 4.487 4.340 0.001 0.000 0.196 368 R C 1.004 177.297 176.300 -0.012 0.000 0.961 368 R CA 0.596 56.690 56.100 -0.010 0.000 1.024 368 R CB 0.415 30.704 30.300 -0.018 0.000 0.940 368 R HN 0.468 nan 8.270 nan 0.000 0.480 369 G N 1.312 110.106 108.800 -0.008 0.000 2.176 369 G HA2 -0.321 3.639 3.960 0.001 0.000 0.252 369 G HA3 -0.321 3.639 3.960 0.001 0.000 0.252 369 G C 0.217 175.104 174.900 -0.021 0.000 1.024 369 G CA 0.122 45.214 45.100 -0.013 0.000 0.755 369 G HN 0.549 nan 8.290 nan 0.000 0.507 370 A N -0.510 122.296 122.820 -0.024 0.000 2.462 370 A HA 0.655 4.975 4.320 0.001 0.000 0.243 370 A C 1.404 178.965 177.584 -0.038 0.000 1.076 370 A CA 0.861 52.877 52.037 -0.036 0.000 0.773 370 A CB 0.298 19.277 19.000 -0.035 0.000 1.010 370 A HN 0.477 nan 8.150 nan 0.000 0.493 371 R N 1.057 121.520 120.500 -0.060 0.000 2.055 371 R HA 0.059 4.399 4.340 0.001 0.000 0.221 371 R C -0.044 176.217 176.300 -0.066 0.000 1.154 371 R CA 0.841 56.904 56.100 -0.061 0.000 0.975 371 R CB -0.049 30.200 30.300 -0.087 0.000 0.869 371 R HN 0.682 nan 8.270 nan 0.000 0.437 372 K N 0.366 120.672 120.400 -0.156 0.000 2.182 372 K HA 0.457 4.777 4.320 0.001 0.000 0.262 372 K C -0.488 176.077 176.600 -0.059 0.000 0.957 372 K CA -0.434 55.715 56.287 -0.229 0.000 0.842 372 K CB 2.179 34.169 32.500 -0.850 0.000 1.099 372 K HN 0.148 nan 8.250 nan 0.000 0.438 373 G N 1.730 110.623 108.800 0.155 0.000 2.690 373 G HA2 0.641 4.601 3.960 0.001 0.000 0.293 373 G HA3 0.641 4.601 3.960 0.001 0.000 0.293 373 G C -2.034 173.005 174.900 0.231 0.000 1.399 373 G CA -0.645 44.533 45.100 0.131 0.000 0.890 373 G HN 0.492 nan 8.290 nan 0.000 0.485 374 L N 0.689 121.988 121.223 0.126 0.000 2.431 374 L HA 0.862 5.202 4.340 0.001 0.000 0.266 374 L C -0.234 176.666 176.870 0.051 0.000 0.978 374 L CA -0.831 54.088 54.840 0.132 0.000 0.822 374 L CB 2.027 44.202 42.059 0.192 0.000 1.310 374 L HN 0.851 nan 8.230 nan 0.000 0.409 375 A N 2.706 125.574 122.820 0.079 0.000 2.337 375 A HA 0.825 5.145 4.320 0.001 0.000 0.329 375 A C -0.612 177.038 177.584 0.109 0.000 1.146 375 A CA -0.396 51.683 52.037 0.069 0.000 0.800 375 A CB 1.788 20.827 19.000 0.065 0.000 1.220 375 A HN 0.644 nan 8.150 nan 0.000 0.472 376 T N 1.200 115.824 114.554 0.117 0.000 2.932 376 T HA 0.623 4.973 4.350 0.001 0.000 0.318 376 T C -1.788 172.992 174.700 0.133 0.000 1.265 376 T CA -0.316 61.874 62.100 0.150 0.000 1.036 376 T CB 0.525 69.523 68.868 0.217 0.000 1.209 376 T HN 0.600 nan 8.240 nan 0.000 0.484 377 L N 3.050 124.351 121.223 0.129 0.000 2.409 377 L HA 0.691 5.031 4.340 0.001 0.000 0.262 377 L C 0.337 177.276 176.870 0.115 0.000 0.992 377 L CA -0.915 53.996 54.840 0.117 0.000 0.817 377 L CB 1.626 43.759 42.059 0.125 0.000 1.350 377 L HN 0.948 nan 8.230 nan 0.000 0.411 378 C N 0.812 120.173 119.300 0.101 0.000 2.534 378 C HA 0.824 5.285 4.460 0.001 0.000 0.385 378 C C 0.052 175.115 174.990 0.121 0.000 1.264 378 C CA -0.808 58.271 59.018 0.102 0.000 2.342 378 C CB -0.189 27.604 27.740 0.089 0.000 2.564 378 C HN 0.661 nan 8.230 nan 0.000 0.603 379 I N 2.442 123.086 120.570 0.124 0.000 2.512 379 I HA 0.424 4.595 4.170 0.001 0.000 0.287 379 I C 0.974 177.174 176.117 0.138 0.000 1.069 379 I CA -0.236 61.144 61.300 0.133 0.000 1.056 379 I CB 1.504 39.578 38.000 0.122 0.000 1.229 379 I HN 1.080 nan 8.210 nan 0.000 0.429 380 G N 3.099 111.988 108.800 0.149 0.000 2.391 380 G HA2 0.327 4.288 3.960 0.001 0.000 0.234 380 G HA3 0.327 4.288 3.960 0.001 0.000 0.234 380 G C 1.027 176.028 174.900 0.168 0.000 1.284 380 G CA 0.762 45.956 45.100 0.157 0.000 0.873 380 G HN 1.216 nan 8.290 nan 0.000 0.549 381 G N 0.229 109.155 108.800 0.210 0.000 2.225 381 G HA2 0.240 4.200 3.960 0.001 0.000 0.254 381 G HA3 0.240 4.200 3.960 0.001 0.000 0.254 381 G C 1.218 176.247 174.900 0.214 0.000 0.988 381 G CA 0.908 46.185 45.100 0.296 0.000 0.625 381 G HN 2.819 nan 8.290 nan 0.000 0.527 382 G N -0.875 108.016 108.800 0.152 0.000 2.842 382 G HA2 0.203 4.163 3.960 0.001 0.000 0.242 382 G HA3 0.203 4.163 3.960 0.001 0.000 0.242 382 G C -0.196 174.760 174.900 0.093 0.000 1.135 382 G CA 0.699 45.862 45.100 0.105 0.000 1.048 382 G HN 1.231 nan 8.290 nan 0.000 0.530 383 M N -0.735 118.927 119.600 0.102 0.000 2.716 383 M HA 0.790 5.271 4.480 0.001 0.000 0.278 383 M C 0.308 176.668 176.300 0.100 0.000 1.281 383 M CA -0.390 54.968 55.300 0.096 0.000 0.814 383 M CB 2.421 35.084 32.600 0.106 0.000 1.719 383 M HN 0.792 nan 8.290 nan 0.000 0.457 384 G N 0.006 108.867 108.800 0.101 0.000 2.696 384 G HA2 0.699 4.659 3.960 0.001 0.000 0.295 384 G HA3 0.699 4.659 3.960 0.001 0.000 0.295 384 G C -2.352 172.626 174.900 0.129 0.000 1.398 384 G CA -0.629 44.536 45.100 0.108 0.000 0.920 384 G HN 0.586 nan 8.290 nan 0.000 0.492 385 V N -0.008 119.992 119.914 0.144 0.000 2.841 385 V HA 0.927 5.047 4.120 0.001 0.000 0.310 385 V C -0.481 175.718 176.094 0.175 0.000 1.090 385 V CA 0.047 62.458 62.300 0.184 0.000 0.930 385 V CB 1.675 33.610 31.823 0.187 0.000 1.014 385 V HN 1.765 nan 8.190 nan 0.000 0.425 386 A N 6.363 129.304 122.820 0.201 0.000 2.527 386 A HA 0.999 5.319 4.320 0.001 0.000 0.293 386 A C -1.065 176.644 177.584 0.208 0.000 1.117 386 A CA -0.692 51.453 52.037 0.179 0.000 0.723 386 A CB 2.177 21.272 19.000 0.159 0.000 1.313 386 A HN 1.318 nan 8.150 nan 0.000 0.411 387 M N 0.760 120.459 119.600 0.164 0.000 2.322 387 M HA 0.501 4.982 4.480 0.001 0.000 0.285 387 M C -2.019 174.339 176.300 0.096 0.000 1.119 387 M CA -0.204 55.189 55.300 0.155 0.000 0.953 387 M CB 1.600 34.282 32.600 0.137 0.000 1.701 387 M HN 0.711 nan 8.290 nan 0.000 0.479 388 C N 5.082 124.395 119.300 0.020 0.000 2.341 388 C HA 0.730 5.190 4.460 0.001 0.000 0.338 388 C C -0.386 174.615 174.990 0.018 0.000 1.257 388 C CA -0.744 58.254 59.018 -0.033 0.000 1.883 388 C CB 0.485 27.954 27.740 -0.451 0.000 2.334 388 C HN 0.615 nan 8.230 nan 0.000 0.524 389 I N 2.801 123.481 120.570 0.183 0.000 2.465 389 I HA 0.475 4.646 4.170 0.001 0.000 0.291 389 I C -0.097 176.210 176.117 0.318 0.000 1.014 389 I CA -0.223 61.183 61.300 0.178 0.000 1.093 389 I CB 1.540 39.604 38.000 0.107 0.000 1.267 389 I HN 0.743 nan 8.210 nan 0.000 0.431 390 E N 3.467 123.820 120.200 0.256 0.000 2.222 390 E HA 0.432 4.782 4.350 0.001 0.000 0.267 390 E C -0.377 176.289 176.600 0.110 0.000 0.884 390 E CA -0.501 56.042 56.400 0.237 0.000 0.764 390 E CB 1.788 31.684 29.700 0.327 0.000 1.169 390 E HN 0.674 nan 8.360 nan 0.000 0.413 391 S N 4.249 119.987 115.700 0.064 0.000 2.572 391 S HA 0.179 4.649 4.470 0.001 0.000 0.279 391 S C 0.381 174.999 174.600 0.031 0.000 1.341 391 S CA -0.673 57.544 58.200 0.027 0.000 1.043 391 S CB 0.458 63.662 63.200 0.006 0.000 0.887 391 S HN 0.401 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.233 121.223 0.017 0.000 2.949 392 L HA 0.000 4.340 4.340 0.001 0.000 0.249 392 L CA 0.000 54.850 54.840 0.017 0.000 0.813 392 L CB 0.000 42.066 42.059 0.012 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502