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 2vu0_1_A 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 0.020 0.000 1.109 2 T CA 0.000 62.111 62.100 0.018 0.000 1.349 2 T CB 0.000 68.878 68.868 0.016 0.000 0.612 3 P HA 0.451 nan 4.420 nan 0.000 0.264 3 P C -0.934 176.382 177.300 0.026 0.000 1.183 3 P CA 0.223 63.338 63.100 0.024 0.000 0.763 3 P CB 0.671 32.387 31.700 0.028 0.000 0.807 4 S N 2.220 117.935 115.700 0.023 0.000 2.605 4 S HA 0.574 5.041 4.470 -0.005 0.000 0.308 4 S C -0.775 173.838 174.600 0.021 0.000 1.113 4 S CA -0.720 57.495 58.200 0.025 0.000 1.049 4 S CB 0.066 63.281 63.200 0.025 0.000 1.001 4 S HN 0.196 nan 8.310 nan 0.000 0.480 5 I N 5.095 125.678 120.570 0.021 0.000 2.412 5 I HA 0.503 4.670 4.170 -0.005 0.000 0.296 5 I C 0.013 176.137 176.117 0.011 0.000 0.987 5 I CA -0.599 60.709 61.300 0.013 0.000 1.180 5 I CB 1.904 39.910 38.000 0.009 0.000 1.340 5 I HN 0.578 nan 8.210 nan 0.000 0.455 6 V N 4.243 124.160 119.914 0.005 0.000 2.881 6 V HA 0.641 4.758 4.120 -0.005 0.000 0.316 6 V C -0.158 175.930 176.094 -0.010 0.000 1.070 6 V CA -0.840 61.461 62.300 0.001 0.000 0.976 6 V CB 1.872 33.696 31.823 0.002 0.000 1.038 6 V HN 0.477 nan 8.190 nan 0.000 0.446 7 I N 2.947 123.506 120.570 -0.018 0.000 2.281 7 I HA 0.426 4.593 4.170 -0.005 0.000 0.293 7 I C 1.451 177.546 176.117 -0.037 0.000 1.085 7 I CA 0.014 61.295 61.300 -0.032 0.000 1.257 7 I CB 1.215 39.189 38.000 -0.044 0.000 1.430 7 I HN 0.896 nan 8.210 nan 0.000 0.489 8 A N 4.921 127.726 122.820 -0.025 0.000 1.930 8 A HA 0.004 4.322 4.320 -0.005 0.000 0.217 8 A C 1.024 178.595 177.584 -0.021 0.000 1.175 8 A CA 1.401 53.426 52.037 -0.019 0.000 0.627 8 A CB -0.088 18.908 19.000 -0.006 0.000 0.815 8 A HN 0.714 nan 8.150 nan 0.000 0.443 9 S N -3.617 112.074 115.700 -0.016 0.000 2.588 9 S HA 0.763 5.230 4.470 -0.005 0.000 0.269 9 S C -0.728 173.886 174.600 0.024 0.000 1.157 9 S CA -0.132 58.073 58.200 0.009 0.000 0.824 9 S CB 1.215 64.442 63.200 0.044 0.000 1.126 9 S HN 1.694 nan 8.310 nan 0.000 0.464 10 A N 0.225 123.110 122.820 0.107 0.000 2.609 10 A HA 1.053 5.370 4.320 -0.005 0.000 0.291 10 A C -0.799 176.973 177.584 0.313 0.000 1.096 10 A CA -0.511 51.624 52.037 0.163 0.000 0.684 10 A CB 0.976 20.040 19.000 0.108 0.000 1.282 10 A HN 2.411 nan 8.150 nan 0.000 0.412 11 A N 0.379 123.325 122.820 0.210 0.000 2.605 11 A HA 0.861 5.178 4.320 -0.005 0.000 0.294 11 A C -0.749 176.886 177.584 0.084 0.000 1.062 11 A CA -0.254 51.866 52.037 0.139 0.000 0.682 11 A CB 1.234 20.283 19.000 0.082 0.000 1.278 11 A HN 1.837 nan 8.150 nan 0.000 0.410 12 R N -0.297 120.231 120.500 0.047 0.000 2.808 12 R HA 0.802 5.139 4.340 -0.005 0.000 0.272 12 R C -0.180 176.130 176.300 0.016 0.000 0.995 12 R CA -0.074 56.040 56.100 0.022 0.000 0.917 12 R CB 1.244 31.557 30.300 0.021 0.000 1.217 12 R HN 0.887 nan 8.270 nan 0.000 0.471 13 T N -0.564 113.991 114.554 0.001 0.000 2.860 13 T HA 0.463 4.810 4.350 -0.005 0.000 0.299 13 T C 0.891 175.638 174.700 0.077 0.000 1.045 13 T CA -0.287 61.836 62.100 0.039 0.000 1.071 13 T CB 0.848 69.672 68.868 -0.072 0.000 0.985 13 T HN 0.803 nan 8.240 nan 0.000 0.537 14 A N 1.397 124.307 122.820 0.149 0.000 2.615 14 A HA 0.384 4.701 4.320 -0.005 0.000 0.230 14 A C 0.398 178.090 177.584 0.180 0.000 1.062 14 A CA -0.463 51.650 52.037 0.127 0.000 0.758 14 A CB -0.364 18.717 19.000 0.135 0.000 0.995 14 A HN 0.914 nan 8.150 nan 0.000 0.511 15 V N 2.568 122.517 119.914 0.060 0.000 2.364 15 V HA 0.494 4.611 4.120 -0.005 0.000 0.272 15 V C 1.148 177.244 176.094 0.003 0.000 1.036 15 V CA 0.120 62.457 62.300 0.062 0.000 0.880 15 V CB 0.759 32.579 31.823 -0.004 0.000 0.991 15 V HN 1.148 nan 8.190 nan 0.000 0.460 16 G N 3.452 112.243 108.800 -0.013 0.000 2.476 16 G HA2 0.406 4.364 3.960 -0.005 0.000 0.269 16 G HA3 0.406 4.364 3.960 -0.005 0.000 0.269 16 G C 0.086 174.939 174.900 -0.078 0.000 1.195 16 G CA -0.297 44.668 45.100 -0.225 0.000 0.843 16 G HN 0.642 nan 8.290 nan 0.000 0.545 17 S N -0.208 115.458 115.700 -0.056 0.000 2.585 17 S HA 0.205 4.673 4.470 -0.005 0.000 0.273 17 S C -0.046 174.599 174.600 0.075 0.000 1.339 17 S CA -0.394 57.831 58.200 0.041 0.000 1.028 17 S CB 0.688 63.963 63.200 0.125 0.000 0.906 17 S HN 0.412 nan 8.310 nan 0.000 0.528 18 F N 3.696 123.601 119.950 -0.075 0.000 2.593 18 F HA 0.000 4.525 4.527 -0.004 0.000 0.393 18 F C 1.104 176.899 175.800 -0.009 0.000 1.037 18 F CA -0.124 57.852 58.000 -0.040 0.000 1.195 18 F CB -0.664 38.317 39.000 -0.031 0.000 1.034 18 F HN 0.634 nan 8.300 nan 0.000 0.552 19 N N 2.654 121.128 118.700 -0.378 0.000 2.708 19 N HA -0.207 4.530 4.740 -0.005 0.000 0.249 19 N C 0.434 175.861 175.510 -0.138 0.000 1.097 19 N CA 0.929 53.785 53.050 -0.322 0.000 0.710 19 N CB -1.370 36.850 38.487 -0.446 0.000 1.032 19 N HN 0.804 nan 8.380 nan 0.000 0.551 20 G N -0.195 108.552 108.800 -0.088 0.000 3.365 20 G HA2 0.563 4.520 3.960 -0.005 0.000 0.185 20 G HA3 0.563 4.520 3.960 -0.005 0.000 0.185 20 G C 1.133 175.960 174.900 -0.120 0.000 1.565 20 G CA 0.496 45.545 45.100 -0.085 0.000 0.984 20 G HN 0.286 nan 8.290 nan 0.000 0.604 21 A N -0.708 121.968 122.820 -0.241 0.000 1.933 21 A HA 0.148 4.466 4.320 -0.005 0.000 0.218 21 A C 1.434 178.925 177.584 -0.157 0.000 1.175 21 A CA 1.323 53.172 52.037 -0.314 0.000 0.628 21 A CB -0.416 18.201 19.000 -0.638 0.000 0.814 21 A HN 0.335 nan 8.150 nan 0.000 0.444 22 F N -0.933 118.995 119.950 -0.036 0.000 2.772 22 F HA 0.504 5.029 4.527 -0.004 0.000 0.302 22 F C 1.887 177.645 175.800 -0.070 0.000 1.136 22 F CA -0.851 57.106 58.000 -0.071 0.000 1.322 22 F CB -0.849 38.058 39.000 -0.155 0.000 0.967 22 F HN 0.206 nan 8.300 nan 0.000 0.513 23 A N 0.333 123.193 122.820 0.066 0.000 1.986 23 A HA -0.185 4.132 4.320 -0.005 0.000 0.220 23 A C 1.758 179.342 177.584 0.000 0.000 1.171 23 A CA 1.778 53.807 52.037 -0.012 0.000 0.640 23 A CB -0.326 18.640 19.000 -0.057 0.000 0.811 23 A HN 0.362 nan 8.150 nan 0.000 0.451 24 N N -0.445 118.275 118.700 0.034 0.000 2.351 24 N HA 0.087 4.824 4.740 -0.005 0.000 0.254 24 N C -0.988 174.542 175.510 0.033 0.000 1.241 24 N CA 0.124 53.189 53.050 0.025 0.000 0.883 24 N CB 0.876 39.376 38.487 0.021 0.000 1.202 24 N HN 0.192 nan 8.380 nan 0.000 0.512 25 T N 2.444 117.016 114.554 0.030 0.000 2.753 25 T HA 0.328 4.675 4.350 -0.005 0.000 0.297 25 T C -2.533 172.109 174.700 -0.096 0.000 0.981 25 T CA -1.328 60.755 62.100 -0.028 0.000 0.956 25 T CB 1.932 70.746 68.868 -0.090 0.000 0.936 25 T HN -0.053 nan 8.240 nan 0.000 0.463 26 P HA 0.085 nan 4.420 nan 0.000 0.264 26 P C 0.735 177.925 177.300 -0.182 0.000 1.183 26 P CA -0.052 62.989 63.100 -0.100 0.000 0.763 26 P CB 0.455 32.086 31.700 -0.115 0.000 0.807 27 A N 4.331 127.098 122.820 -0.089 0.000 1.903 27 A HA -0.274 4.044 4.320 -0.005 0.000 0.219 27 A C 1.962 179.481 177.584 -0.108 0.000 1.191 27 A CA 2.103 54.075 52.037 -0.108 0.000 0.638 27 A CB -1.740 17.238 19.000 -0.036 0.000 0.823 27 A HN 0.810 nan 8.150 nan 0.000 0.451 28 H N -1.268 117.759 119.070 -0.072 0.000 2.489 28 H HA -0.036 4.517 4.556 -0.004 0.000 0.293 28 H C 1.303 176.609 175.328 -0.037 0.000 1.066 28 H CA 1.332 57.349 56.048 -0.052 0.000 1.305 28 H CB -0.252 29.493 29.762 -0.028 0.000 1.386 28 H HN 0.487 nan 8.280 nan 0.000 0.551 29 E N 1.303 121.190 120.200 -0.521 0.000 2.072 29 E HA -0.036 4.312 4.350 -0.005 0.000 0.190 29 E C 2.732 179.295 176.600 -0.062 0.000 0.982 29 E CA 0.475 56.726 56.400 -0.248 0.000 0.803 29 E CB -0.084 29.500 29.700 -0.194 0.000 0.755 29 E HN 0.509 nan 8.360 nan 0.000 0.453 30 L N 0.265 121.279 121.223 -0.349 0.000 2.083 30 L HA -0.084 4.253 4.340 -0.005 0.000 0.209 30 L C 2.534 179.292 176.870 -0.187 0.000 1.083 30 L CA 1.312 55.858 54.840 -0.489 0.000 0.752 30 L CB -0.774 40.869 42.059 -0.694 0.000 0.899 30 L HN 0.169 nan 8.230 nan 0.000 0.433 31 G N -0.338 108.388 108.800 -0.124 0.000 2.418 31 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.217 31 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.217 31 G C 1.800 176.694 174.900 -0.010 0.000 1.158 31 G CA 0.779 45.846 45.100 -0.055 0.000 0.771 31 G HN 0.450 nan 8.290 nan 0.000 0.545 32 A N 0.354 123.185 122.820 0.018 0.000 1.902 32 A HA -0.039 4.278 4.320 -0.005 0.000 0.217 32 A C 2.523 180.131 177.584 0.040 0.000 1.181 32 A CA 2.486 54.546 52.037 0.038 0.000 0.623 32 A CB -1.019 18.015 19.000 0.057 0.000 0.818 32 A HN 0.289 nan 8.150 nan 0.000 0.443 33 T N -0.011 114.587 114.554 0.074 0.000 2.746 33 T HA -0.141 4.206 4.350 -0.005 0.000 0.267 33 T C 1.992 176.722 174.700 0.050 0.000 1.039 33 T CA 2.054 64.203 62.100 0.082 0.000 1.142 33 T CB -0.695 68.302 68.868 0.214 0.000 0.866 33 T HN 0.633 nan 8.240 nan 0.000 0.444 34 V N 0.020 119.952 119.914 0.030 0.000 2.453 34 V HA -0.029 4.089 4.120 -0.005 0.000 0.247 34 V C 2.220 178.322 176.094 0.014 0.000 1.048 34 V CA 1.125 63.435 62.300 0.017 0.000 1.049 34 V CB -1.062 30.759 31.823 -0.003 0.000 0.672 34 V HN 0.454 nan 8.190 nan 0.000 0.457 35 I N 1.220 121.794 120.570 0.006 0.000 2.127 35 I HA -0.237 3.930 4.170 -0.005 0.000 0.241 35 I C 2.899 179.022 176.117 0.011 0.000 1.075 35 I CA 2.128 63.430 61.300 0.003 0.000 1.334 35 I CB -0.686 37.314 38.000 -0.001 0.000 1.040 35 I HN 0.294 nan 8.210 nan 0.000 0.405 36 S N 0.547 116.256 115.700 0.015 0.000 2.374 36 S HA -0.248 4.220 4.470 -0.005 0.000 0.227 36 S C 2.178 176.789 174.600 0.018 0.000 1.037 36 S CA 1.568 59.776 58.200 0.014 0.000 1.024 36 S CB -0.418 62.788 63.200 0.010 0.000 0.861 36 S HN 0.577 nan 8.310 nan 0.000 0.456 37 A N 1.172 124.007 122.820 0.025 0.000 1.898 37 A HA -0.034 4.283 4.320 -0.005 0.000 0.216 37 A C 2.431 180.041 177.584 0.042 0.000 1.181 37 A CA 1.579 53.636 52.037 0.033 0.000 0.620 37 A CB -0.974 18.049 19.000 0.038 0.000 0.819 37 A HN 0.565 nan 8.150 nan 0.000 0.442 38 V N -1.841 118.097 119.914 0.041 0.000 2.515 38 V HA -0.166 3.951 4.120 -0.005 0.000 0.250 38 V C 2.205 178.319 176.094 0.033 0.000 1.058 38 V CA 1.882 64.209 62.300 0.045 0.000 1.064 38 V CB -0.897 30.946 31.823 0.034 0.000 0.675 38 V HN 0.433 nan 8.190 nan 0.000 0.461 39 L N 0.107 121.344 121.223 0.023 0.000 2.044 39 L HA -0.091 4.246 4.340 -0.005 0.000 0.205 39 L C 2.918 179.800 176.870 0.021 0.000 1.075 39 L CA 2.274 57.125 54.840 0.018 0.000 0.747 39 L CB -0.584 41.482 42.059 0.013 0.000 0.903 39 L HN 0.420 nan 8.230 nan 0.000 0.435 40 E N 0.327 120.541 120.200 0.023 0.000 2.106 40 E HA -0.216 4.131 4.350 -0.005 0.000 0.192 40 E C 2.331 178.950 176.600 0.031 0.000 0.984 40 E CA 0.939 57.353 56.400 0.023 0.000 0.806 40 E CB 0.163 29.875 29.700 0.020 0.000 0.750 40 E HN 0.354 nan 8.360 nan 0.000 0.458 41 R N -0.226 120.300 120.500 0.043 0.000 2.092 41 R HA -0.050 4.287 4.340 -0.005 0.000 0.231 41 R C 2.197 178.527 176.300 0.049 0.000 1.119 41 R CA 1.145 57.281 56.100 0.060 0.000 0.970 41 R CB -0.115 30.242 30.300 0.095 0.000 0.864 41 R HN 0.102 nan 8.270 nan 0.000 0.440 42 A N -0.099 122.743 122.820 0.037 0.000 2.169 42 A HA 0.195 4.513 4.320 -0.005 0.000 0.212 42 A C 1.421 179.017 177.584 0.020 0.000 1.153 42 A CA 0.728 52.780 52.037 0.026 0.000 0.756 42 A CB -0.069 18.942 19.000 0.019 0.000 0.813 42 A HN 0.428 nan 8.150 nan 0.000 0.471 43 G N -1.070 107.742 108.800 0.020 0.000 2.176 43 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.252 43 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.252 43 G C 0.028 174.936 174.900 0.013 0.000 1.024 43 G CA 0.303 45.412 45.100 0.016 0.000 0.755 43 G HN 0.832 nan 8.290 nan 0.000 0.507 44 V N 0.240 120.162 119.914 0.013 0.000 2.483 44 V HA 0.813 4.930 4.120 -0.005 0.000 0.295 44 V C 0.793 176.892 176.094 0.009 0.000 1.035 44 V CA -0.355 61.951 62.300 0.010 0.000 0.896 44 V CB 1.693 33.522 31.823 0.009 0.000 0.986 44 V HN 1.054 nan 8.190 nan 0.000 0.447 45 A N 3.248 126.073 122.820 0.008 0.000 2.316 45 A HA 0.712 5.029 4.320 -0.005 0.000 0.284 45 A C 1.427 179.015 177.584 0.007 0.000 1.115 45 A CA 0.218 52.259 52.037 0.007 0.000 0.812 45 A CB 0.887 19.891 19.000 0.007 0.000 1.064 45 A HN 1.323 nan 8.150 nan 0.000 0.489 46 A N 2.157 124.981 122.820 0.007 0.000 1.958 46 A HA -0.045 4.272 4.320 -0.005 0.000 0.221 46 A C 2.200 179.788 177.584 0.007 0.000 1.178 46 A CA 2.466 54.507 52.037 0.006 0.000 0.642 46 A CB -1.297 17.707 19.000 0.007 0.000 0.816 46 A HN 1.586 nan 8.150 nan 0.000 0.453 47 G N -0.614 108.190 108.800 0.007 0.000 2.499 47 G HA2 -0.209 3.749 3.960 -0.005 0.000 0.221 47 G HA3 -0.209 3.749 3.960 -0.005 0.000 0.221 47 G C 1.259 176.164 174.900 0.008 0.000 1.109 47 G CA 1.007 46.111 45.100 0.007 0.000 0.749 47 G HN 0.736 nan 8.290 nan 0.000 0.568 48 E N -0.507 119.697 120.200 0.007 0.000 2.474 48 E HA 0.140 4.487 4.350 -0.005 0.000 0.194 48 E C 0.158 176.763 176.600 0.008 0.000 1.041 48 E CA -0.410 55.995 56.400 0.008 0.000 0.874 48 E CB 0.666 30.370 29.700 0.007 0.000 0.914 48 E HN 0.200 nan 8.360 nan 0.000 0.498 49 V N 2.240 122.159 119.914 0.008 0.000 2.555 49 V HA -0.011 4.106 4.120 -0.005 0.000 0.286 49 V C 0.742 176.843 176.094 0.012 0.000 1.044 49 V CA 0.236 62.540 62.300 0.006 0.000 1.026 49 V CB 1.199 33.023 31.823 0.002 0.000 0.981 49 V HN 0.186 nan 8.190 nan 0.000 0.480 50 N N 2.781 121.490 118.700 0.015 0.000 2.336 50 N HA 0.088 4.826 4.740 -0.005 0.000 0.177 50 N C 0.346 175.878 175.510 0.038 0.000 1.018 50 N CA 0.298 53.364 53.050 0.026 0.000 0.878 50 N CB 0.529 39.033 38.487 0.028 0.000 0.997 50 N HN 0.804 nan 8.380 nan 0.000 0.433 51 E N -0.048 120.171 120.200 0.032 0.000 2.372 51 E HA 0.376 4.724 4.350 -0.005 0.000 0.279 51 E C -1.895 174.694 176.600 -0.019 0.000 0.946 51 E CA -0.588 55.837 56.400 0.042 0.000 0.769 51 E CB 1.985 31.749 29.700 0.108 0.000 1.230 51 E HN -0.268 nan 8.360 nan 0.000 0.442 52 V N 4.689 124.572 119.914 -0.051 0.000 2.417 52 V HA 0.501 4.618 4.120 -0.005 0.000 0.291 52 V C -0.323 175.593 176.094 -0.298 0.000 1.024 52 V CA -0.531 61.693 62.300 -0.127 0.000 0.861 52 V CB 1.363 33.137 31.823 -0.082 0.000 0.985 52 V HN 0.552 nan 8.190 nan 0.000 0.436 53 I N 6.312 126.636 120.570 -0.409 0.000 2.448 53 I HA 0.467 4.635 4.170 -0.005 0.000 0.281 53 I C -0.964 174.867 176.117 -0.477 0.000 1.027 53 I CA -0.233 60.620 61.300 -0.747 0.000 1.111 53 I CB 1.499 38.942 38.000 -0.929 0.000 1.236 53 I HN 0.339 nan 8.210 nan 0.000 0.452 54 L N 5.656 126.646 121.223 -0.389 0.000 2.343 54 L HA 0.588 4.926 4.340 -0.005 0.000 0.278 54 L C 0.681 177.444 176.870 -0.179 0.000 0.996 54 L CA -0.610 54.097 54.840 -0.223 0.000 0.831 54 L CB 1.863 43.838 42.059 -0.140 0.000 1.232 54 L HN 0.633 nan 8.230 nan 0.000 0.413 55 G N 2.258 110.968 108.800 -0.150 0.000 2.406 55 G HA2 0.389 4.346 3.960 -0.005 0.000 0.251 55 G HA3 0.389 4.346 3.960 -0.005 0.000 0.251 55 G C -0.743 174.114 174.900 -0.072 0.000 1.271 55 G CA 0.026 45.068 45.100 -0.096 0.000 0.859 55 G HN 0.639 nan 8.290 nan 0.000 0.540 56 Q N 1.593 121.365 119.800 -0.046 0.000 2.364 56 Q HA 0.231 4.569 4.340 -0.005 0.000 0.251 56 Q C -0.479 175.508 176.000 -0.023 0.000 0.927 56 Q CA -0.722 55.059 55.803 -0.038 0.000 0.924 56 Q CB 1.748 30.468 28.738 -0.031 0.000 1.419 56 Q HN 0.302 nan 8.270 nan 0.000 0.427 57 V N 3.971 123.867 119.914 -0.030 0.000 2.725 57 V HA 0.067 4.184 4.120 -0.005 0.000 0.247 57 V C 0.778 176.862 176.094 -0.017 0.000 1.058 57 V CA 0.776 63.063 62.300 -0.022 0.000 1.080 57 V CB 0.156 31.959 31.823 -0.034 0.000 0.713 57 V HN 0.685 nan 8.190 nan 0.000 0.465 58 L N 2.288 123.501 121.223 -0.017 0.000 2.784 58 L HA 0.312 4.649 4.340 -0.005 0.000 0.241 58 L C -1.657 175.215 176.870 0.004 0.000 1.352 58 L CA -0.672 54.164 54.840 -0.007 0.000 0.911 58 L CB 1.002 43.057 42.059 -0.006 0.000 1.227 58 L HN 0.175 nan 8.230 nan 0.000 0.501 59 P HA 0.045 nan 4.420 nan 0.000 0.255 59 P C 0.658 177.970 177.300 0.019 0.000 1.248 59 P CA 0.096 63.204 63.100 0.014 0.000 0.807 59 P CB 0.433 32.139 31.700 0.011 0.000 1.150 60 A N 0.723 123.554 122.820 0.019 0.000 2.548 60 A HA 0.401 4.718 4.320 -0.005 0.000 0.247 60 A C 1.578 179.180 177.584 0.031 0.000 1.067 60 A CA 0.817 52.867 52.037 0.023 0.000 0.757 60 A CB -1.167 17.846 19.000 0.022 0.000 0.996 60 A HN 0.371 nan 8.150 nan 0.000 0.504 61 G N 1.618 110.436 108.800 0.029 0.000 2.199 61 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.254 61 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.254 61 G C 0.727 175.647 174.900 0.033 0.000 0.982 61 G CA 0.832 45.952 45.100 0.033 0.000 0.632 61 G HN 0.920 nan 8.290 nan 0.000 0.529 62 E N 0.453 120.672 120.200 0.032 0.000 2.481 62 E HA 0.415 4.762 4.350 -0.005 0.000 0.195 62 E C 1.443 178.045 176.600 0.002 0.000 1.047 62 E CA 1.103 57.526 56.400 0.039 0.000 0.867 62 E CB -0.183 29.549 29.700 0.054 0.000 0.858 62 E HN 1.775 nan 8.360 nan 0.000 0.513 63 G N 0.749 109.547 108.800 -0.003 0.000 2.757 63 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.638 63 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.638 63 G C -0.847 174.034 174.900 -0.031 0.000 1.344 63 G CA -0.465 44.623 45.100 -0.021 0.000 0.855 63 G HN 0.268 nan 8.290 nan 0.000 0.537 64 Q N 0.331 120.113 119.800 -0.031 0.000 2.320 64 Q HA 0.094 4.431 4.340 -0.005 0.000 0.311 64 Q C 1.099 177.077 176.000 -0.038 0.000 1.083 64 Q CA 1.005 56.792 55.803 -0.026 0.000 1.001 64 Q CB 0.065 28.790 28.738 -0.022 0.000 1.074 64 Q HN 0.976 nan 8.270 nan 0.000 0.379 65 N N 3.669 122.360 118.700 -0.015 0.000 2.652 65 N HA -0.171 4.567 4.740 -0.005 0.000 0.281 65 N C -2.335 173.154 175.510 -0.035 0.000 1.084 65 N CA 0.075 53.123 53.050 -0.003 0.000 0.775 65 N CB -0.100 38.399 38.487 0.020 0.000 0.923 65 N HN 0.392 nan 8.380 nan 0.000 0.558 66 P HA -0.143 nan 4.420 nan 0.000 0.218 66 P C 1.164 178.439 177.300 -0.041 0.000 1.146 66 P CA 2.041 65.095 63.100 -0.077 0.000 0.813 66 P CB -0.033 31.657 31.700 -0.016 0.000 0.778 67 A N -0.167 122.641 122.820 -0.021 0.000 1.940 67 A HA -0.244 4.074 4.320 -0.005 0.000 0.219 67 A C 2.397 179.969 177.584 -0.020 0.000 1.176 67 A CA 2.020 54.040 52.037 -0.028 0.000 0.631 67 A CB -1.053 17.915 19.000 -0.053 0.000 0.814 67 A HN 0.031 nan 8.150 nan 0.000 0.446 68 R N 0.013 120.504 120.500 -0.014 0.000 2.092 68 R HA -0.086 4.252 4.340 -0.005 0.000 0.231 68 R C 2.188 178.469 176.300 -0.031 0.000 1.119 68 R CA 1.955 58.049 56.100 -0.010 0.000 0.970 68 R CB -0.609 29.691 30.300 -0.000 0.000 0.864 68 R HN 0.699 nan 8.270 nan 0.000 0.440 69 Q N -0.543 119.206 119.800 -0.085 0.000 2.084 69 Q HA -0.111 4.226 4.340 -0.005 0.000 0.202 69 Q C 2.115 178.122 176.000 0.010 0.000 0.978 69 Q CA 1.750 57.466 55.803 -0.146 0.000 0.844 69 Q CB -0.257 28.179 28.738 -0.503 0.000 0.898 69 Q HN 0.460 nan 8.270 nan 0.000 0.426 70 A N 1.288 124.144 122.820 0.060 0.000 1.883 70 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 70 A C 2.330 179.946 177.584 0.053 0.000 1.186 70 A CA 1.771 53.872 52.037 0.106 0.000 0.624 70 A CB -0.910 18.130 19.000 0.067 0.000 0.822 70 A HN 0.410 nan 8.150 nan 0.000 0.444 71 A N -0.803 122.029 122.820 0.021 0.000 1.858 71 A HA -0.142 4.176 4.320 -0.005 0.000 0.216 71 A C 2.226 179.821 177.584 0.018 0.000 1.190 71 A CA 2.041 54.085 52.037 0.011 0.000 0.617 71 A CB -0.534 18.467 19.000 0.002 0.000 0.827 71 A HN 0.442 nan 8.150 nan 0.000 0.443 72 M N -0.684 118.927 119.600 0.017 0.000 2.108 72 M HA -0.156 4.321 4.480 -0.005 0.000 0.261 72 M C 2.131 178.448 176.300 0.027 0.000 1.066 72 M CA 2.112 57.422 55.300 0.017 0.000 1.107 72 M CB -1.001 31.604 32.600 0.008 0.000 1.356 72 M HN 0.516 nan 8.290 nan 0.000 0.406 73 K N 0.727 121.156 120.400 0.048 0.000 2.057 73 K HA -0.044 4.273 4.320 -0.005 0.000 0.207 73 K C 1.742 178.363 176.600 0.035 0.000 1.049 73 K CA 1.636 57.957 56.287 0.056 0.000 0.931 73 K CB -0.236 32.327 32.500 0.105 0.000 0.714 73 K HN 0.239 nan 8.250 nan 0.000 0.440 74 A N -0.459 122.380 122.820 0.032 0.000 2.209 74 A HA 0.206 4.524 4.320 -0.005 0.000 0.212 74 A C 1.403 178.995 177.584 0.013 0.000 1.158 74 A CA 0.884 52.933 52.037 0.019 0.000 0.742 74 A CB -0.654 18.357 19.000 0.017 0.000 0.790 74 A HN 0.601 nan 8.150 nan 0.000 0.472 75 G N -1.665 107.143 108.800 0.014 0.000 2.141 75 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.242 75 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.242 75 G C 0.147 175.053 174.900 0.009 0.000 0.982 75 G CA 0.019 45.126 45.100 0.010 0.000 0.662 75 G HN 0.750 nan 8.290 nan 0.000 0.527 76 V N 3.138 123.058 119.914 0.010 0.000 2.585 76 V HA 0.304 4.422 4.120 -0.005 0.000 0.296 76 V C -0.583 175.518 176.094 0.010 0.000 1.035 76 V CA -0.567 61.738 62.300 0.009 0.000 1.084 76 V CB 0.888 32.715 31.823 0.007 0.000 0.953 76 V HN 0.338 nan 8.190 nan 0.000 0.483 77 P HA 0.040 nan 4.420 nan 0.000 0.272 77 P C 0.520 177.827 177.300 0.011 0.000 1.230 77 P CA -0.314 62.792 63.100 0.010 0.000 0.788 77 P CB 0.535 32.240 31.700 0.009 0.000 0.949 78 Q N 0.813 120.619 119.800 0.010 0.000 2.297 78 Q HA -0.201 4.136 4.340 -0.005 0.000 0.208 78 Q C 0.703 176.711 176.000 0.013 0.000 0.981 78 Q CA 1.700 57.509 55.803 0.011 0.000 0.876 78 Q CB -0.455 28.288 28.738 0.008 0.000 0.921 78 Q HN 0.391 nan 8.270 nan 0.000 0.446 79 E N 1.150 121.357 120.200 0.012 0.000 2.427 79 E HA 0.152 4.500 4.350 -0.005 0.000 0.196 79 E C 0.366 176.977 176.600 0.019 0.000 1.028 79 E CA 0.630 57.038 56.400 0.014 0.000 0.864 79 E CB 0.184 29.891 29.700 0.011 0.000 0.813 79 E HN 0.520 nan 8.360 nan 0.000 0.514 80 A N 0.649 123.482 122.820 0.022 0.000 2.259 80 A HA 0.540 4.858 4.320 -0.005 0.000 0.278 80 A C 0.616 178.225 177.584 0.041 0.000 1.107 80 A CA -0.131 51.924 52.037 0.029 0.000 0.828 80 A CB 0.344 19.359 19.000 0.024 0.000 1.111 80 A HN 0.180 nan 8.150 nan 0.000 0.498 81 T N -2.967 111.625 114.554 0.062 0.000 2.910 81 T HA 0.856 5.203 4.350 -0.005 0.000 0.287 81 T C -0.470 174.302 174.700 0.120 0.000 1.050 81 T CA -0.172 61.983 62.100 0.093 0.000 1.011 81 T CB 1.701 70.637 68.868 0.113 0.000 1.195 81 T HN 2.221 nan 8.240 nan 0.000 0.540 82 A N 0.714 123.643 122.820 0.181 0.000 2.594 82 A HA 0.708 5.025 4.320 -0.005 0.000 0.296 82 A C -1.856 175.907 177.584 0.299 0.000 1.056 82 A CA -1.091 51.035 52.037 0.150 0.000 0.693 82 A CB 1.143 20.168 19.000 0.042 0.000 1.278 82 A HN 1.257 nan 8.150 nan 0.000 0.408 83 W N 0.787 122.075 121.300 -0.021 0.000 3.066 83 W HA 0.734 5.393 4.660 -0.001 0.000 0.330 83 W C -0.313 176.192 176.519 -0.023 0.000 1.253 83 W CA -0.816 56.516 57.345 -0.022 0.000 1.187 83 W CB 0.917 30.365 29.460 -0.021 0.000 1.434 83 W HN 1.363 nan 8.180 nan 0.000 0.572 84 G N 1.102 110.036 108.800 0.223 0.000 2.489 84 G HA2 0.830 4.788 3.960 -0.005 0.000 0.327 84 G HA3 0.830 4.788 3.960 -0.005 0.000 0.327 84 G C -1.182 173.831 174.900 0.187 0.000 1.189 84 G CA -0.999 44.139 45.100 0.065 0.000 0.962 84 G HN 0.616 nan 8.290 nan 0.000 0.486 85 M N -0.565 119.076 119.600 0.069 0.000 2.622 85 M HA 0.677 5.155 4.480 -0.005 0.000 0.276 85 M C -1.481 174.849 176.300 0.049 0.000 1.265 85 M CA -1.239 54.134 55.300 0.122 0.000 0.850 85 M CB 2.239 34.955 32.600 0.192 0.000 1.720 85 M HN 0.350 nan 8.290 nan 0.000 0.465 86 N N 0.715 119.452 118.700 0.062 0.000 2.594 86 N HA 0.298 5.035 4.740 -0.005 0.000 0.280 86 N C -1.890 173.650 175.510 0.049 0.000 1.156 86 N CA -0.077 52.997 53.050 0.039 0.000 0.831 86 N CB 1.523 40.030 38.487 0.033 0.000 1.379 86 N HN 0.917 nan 8.380 nan 0.000 0.536 87 Q N 5.177 125.005 119.800 0.046 0.000 2.354 87 Q HA 0.375 4.713 4.340 -0.005 0.000 0.372 87 Q C -0.297 175.736 176.000 0.056 0.000 0.923 87 Q CA -0.374 55.465 55.803 0.060 0.000 1.123 87 Q CB -0.061 28.720 28.738 0.072 0.000 1.298 87 Q HN 0.734 nan 8.270 nan 0.000 0.419 91 S N 1.029 116.741 115.700 0.021 0.000 2.359 91 S HA -0.048 4.419 4.470 -0.005 0.000 0.224 91 S C 2.438 177.013 174.600 -0.042 0.000 1.035 91 S CA 1.885 60.079 58.200 -0.012 0.000 1.018 91 S CB -0.526 62.660 63.200 -0.024 0.000 0.876 91 S HN 0.669 nan 8.310 nan 0.000 0.448 92 G N 1.030 109.807 108.800 -0.037 0.000 2.422 92 G HA2 -0.110 3.848 3.960 -0.005 0.000 0.218 92 G HA3 -0.110 3.848 3.960 -0.005 0.000 0.218 92 G C 1.368 176.238 174.900 -0.051 0.000 1.140 92 G CA 0.587 45.655 45.100 -0.053 0.000 0.775 92 G HN 0.383 nan 8.290 nan 0.000 0.545 93 L N 0.356 121.566 121.223 -0.022 0.000 2.095 93 L HA 0.255 4.592 4.340 -0.005 0.000 0.204 93 L C 2.698 179.524 176.870 -0.074 0.000 1.080 93 L CA 1.491 56.319 54.840 -0.020 0.000 0.759 93 L CB -0.479 41.600 42.059 0.033 0.000 0.914 93 L HN 0.174 nan 8.230 nan 0.000 0.439 94 R N 0.245 120.703 120.500 -0.070 0.000 2.091 94 R HA -0.102 4.236 4.340 -0.005 0.000 0.238 94 R C 2.144 178.317 176.300 -0.213 0.000 1.136 94 R CA 1.720 57.734 56.100 -0.144 0.000 0.959 94 R CB -0.895 29.371 30.300 -0.057 0.000 0.856 94 R HN 0.433 nan 8.270 nan 0.000 0.437 95 A N -0.189 122.526 122.820 -0.175 0.000 1.908 95 A HA -0.141 4.177 4.320 -0.005 0.000 0.218 95 A C 2.331 179.778 177.584 -0.229 0.000 1.181 95 A CA 1.937 53.835 52.037 -0.231 0.000 0.627 95 A CB -0.815 18.039 19.000 -0.243 0.000 0.818 95 A HN 0.200 nan 8.150 nan 0.000 0.445 96 V N -0.199 119.603 119.914 -0.187 0.000 2.287 96 V HA -0.269 3.848 4.120 -0.005 0.000 0.248 96 V C 3.047 179.005 176.094 -0.226 0.000 1.053 96 V CA 2.029 64.230 62.300 -0.165 0.000 1.027 96 V CB -1.359 30.399 31.823 -0.108 0.000 0.646 96 V HN 0.637 nan 8.190 nan 0.000 0.447 97 A N -0.167 122.441 122.820 -0.355 0.000 1.877 97 A HA -0.160 4.157 4.320 -0.005 0.000 0.216 97 A C 2.218 179.506 177.584 -0.493 0.000 1.186 97 A CA 1.840 53.500 52.037 -0.628 0.000 0.620 97 A CB -0.601 17.503 19.000 -1.493 0.000 0.822 97 A HN 0.501 nan 8.150 nan 0.000 0.443 98 L N -0.562 120.439 121.223 -0.369 0.000 2.127 98 L HA -0.153 4.185 4.340 -0.005 0.000 0.211 98 L C 2.787 179.612 176.870 -0.074 0.000 1.089 98 L CA 1.026 55.774 54.840 -0.154 0.000 0.757 98 L CB -0.717 41.324 42.059 -0.029 0.000 0.899 98 L HN 0.505 nan 8.230 nan 0.000 0.434 99 G N -0.474 108.249 108.800 -0.128 0.000 2.421 99 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.216 99 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.216 99 G C 1.589 176.455 174.900 -0.057 0.000 1.171 99 G CA 0.710 45.760 45.100 -0.084 0.000 0.775 99 G HN 0.184 nan 8.290 nan 0.000 0.543 100 M N 0.668 120.215 119.600 -0.088 0.000 2.089 100 M HA -0.190 4.287 4.480 -0.005 0.000 0.257 100 M C 2.454 178.741 176.300 -0.022 0.000 1.071 100 M CA 1.985 57.251 55.300 -0.057 0.000 1.096 100 M CB -0.842 31.712 32.600 -0.078 0.000 1.330 100 M HN 0.374 nan 8.290 nan 0.000 0.403 101 Q N -0.502 119.281 119.800 -0.030 0.000 2.167 101 Q HA -0.182 4.155 4.340 -0.005 0.000 0.202 101 Q C 2.019 178.038 176.000 0.032 0.000 0.970 101 Q CA 1.320 57.133 55.803 0.016 0.000 0.855 101 Q CB -0.122 28.629 28.738 0.021 0.000 0.911 101 Q HN 0.603 nan 8.270 nan 0.000 0.438 102 Q N 0.380 120.202 119.800 0.038 0.000 2.124 102 Q HA -0.121 4.216 4.340 -0.005 0.000 0.202 102 Q C 2.068 178.089 176.000 0.034 0.000 0.977 102 Q CA 1.219 57.053 55.803 0.051 0.000 0.850 102 Q CB -0.190 28.594 28.738 0.077 0.000 0.901 102 Q HN 0.480 nan 8.270 nan 0.000 0.429 103 I N 0.665 121.249 120.570 0.023 0.000 2.233 103 I HA -0.181 3.987 4.170 -0.005 0.000 0.243 103 I C 2.371 178.501 176.117 0.022 0.000 1.093 103 I CA 0.913 62.224 61.300 0.019 0.000 1.380 103 I CB -0.463 37.544 38.000 0.011 0.000 1.067 103 I HN 0.045 nan 8.210 nan 0.000 0.413 104 A N 0.703 123.538 122.820 0.025 0.000 1.940 104 A HA -0.218 4.099 4.320 -0.005 0.000 0.219 104 A C 2.270 179.872 177.584 0.030 0.000 1.176 104 A CA 2.356 54.412 52.037 0.030 0.000 0.631 104 A CB -1.159 17.867 19.000 0.043 0.000 0.814 104 A HN 0.527 nan 8.150 nan 0.000 0.446 105 T N -4.341 110.231 114.554 0.030 0.000 3.144 105 T HA 0.416 4.763 4.350 -0.005 0.000 0.249 105 T C 1.242 175.955 174.700 0.021 0.000 1.089 105 T CA 0.967 63.083 62.100 0.027 0.000 0.989 105 T CB -0.086 68.799 68.868 0.028 0.000 0.992 105 T HN 1.713 nan 8.240 nan 0.000 0.540 106 G N 1.589 110.402 108.800 0.021 0.000 2.143 106 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.248 106 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.248 106 G C 0.452 175.363 174.900 0.018 0.000 0.991 106 G CA 0.275 45.386 45.100 0.018 0.000 0.689 106 G HN 0.553 nan 8.290 nan 0.000 0.522 107 D N 0.119 120.532 120.400 0.022 0.000 2.348 107 D HA 0.439 5.076 4.640 -0.005 0.000 0.211 107 D C 1.298 177.615 176.300 0.028 0.000 0.998 107 D CA 1.359 55.373 54.000 0.023 0.000 0.873 107 D CB 0.536 41.351 40.800 0.025 0.000 0.925 107 D HN 0.970 nan 8.370 nan 0.000 0.524 108 A N -0.801 122.035 122.820 0.028 0.000 2.606 108 A HA 0.533 4.850 4.320 -0.005 0.000 0.293 108 A C 0.336 177.932 177.584 0.020 0.000 1.082 108 A CA -0.416 51.638 52.037 0.028 0.000 0.685 108 A CB 1.557 20.579 19.000 0.038 0.000 1.284 108 A HN -0.129 nan 8.150 nan 0.000 0.408 109 S N -0.448 115.262 115.700 0.017 0.000 2.566 109 S HA 0.399 4.867 4.470 -0.005 0.000 0.234 109 S C 0.305 174.910 174.600 0.009 0.000 1.075 109 S CA 0.564 58.772 58.200 0.012 0.000 0.926 109 S CB 0.024 63.230 63.200 0.011 0.000 0.811 109 S HN 0.531 nan 8.310 nan 0.000 0.518 110 I N 2.650 123.225 120.570 0.009 0.000 2.478 110 I HA 0.400 4.568 4.170 -0.005 0.000 0.287 110 I C -1.509 174.608 176.117 0.000 0.000 1.042 110 I CA -0.485 60.817 61.300 0.003 0.000 1.067 110 I CB 1.868 39.870 38.000 0.004 0.000 1.233 110 I HN 0.069 nan 8.210 nan 0.000 0.431 111 I N 6.709 127.273 120.570 -0.010 0.000 2.509 111 I HA 0.413 4.580 4.170 -0.005 0.000 0.293 111 I C -0.078 176.016 176.117 -0.039 0.000 1.020 111 I CA -0.925 60.361 61.300 -0.025 0.000 1.088 111 I CB 2.160 40.141 38.000 -0.032 0.000 1.267 111 I HN 0.098 nan 8.210 nan 0.000 0.430 112 V N 4.851 124.734 119.914 -0.052 0.000 2.394 112 V HA 0.811 4.928 4.120 -0.005 0.000 0.282 112 V C 0.290 176.321 176.094 -0.106 0.000 1.031 112 V CA -0.443 61.821 62.300 -0.061 0.000 0.881 112 V CB 1.310 33.105 31.823 -0.046 0.000 0.982 112 V HN 0.914 nan 8.190 nan 0.000 0.451 113 A N 3.444 126.200 122.820 -0.107 0.000 2.475 113 A HA 1.037 5.354 4.320 -0.005 0.000 0.301 113 A C 0.116 177.629 177.584 -0.119 0.000 1.059 113 A CA 0.152 52.099 52.037 -0.151 0.000 0.710 113 A CB 2.132 21.035 19.000 -0.162 0.000 1.288 113 A HN 1.361 nan 8.150 nan 0.000 0.408 114 G N -0.351 108.366 108.800 -0.138 0.000 2.593 114 G HA2 0.662 4.620 3.960 -0.005 0.000 0.103 114 G HA3 0.662 4.620 3.960 -0.005 0.000 0.103 114 G C -0.139 174.695 174.900 -0.111 0.000 1.103 114 G CA 0.537 45.575 45.100 -0.102 0.000 1.109 114 G HN 2.013 nan 8.290 nan 0.000 0.516 115 G N -0.584 108.165 108.800 -0.086 0.000 2.684 115 G HA2 0.768 4.725 3.960 -0.005 0.000 0.290 115 G HA3 0.768 4.725 3.960 -0.005 0.000 0.290 115 G C -0.757 174.094 174.900 -0.082 0.000 1.425 115 G CA 0.037 45.085 45.100 -0.087 0.000 0.822 115 G HN 1.504 nan 8.290 nan 0.000 0.482 116 M N -0.527 119.024 119.600 -0.082 0.000 2.470 116 M HA 0.914 5.391 4.480 -0.005 0.000 0.285 116 M C -1.792 174.459 176.300 -0.082 0.000 1.213 116 M CA -0.936 54.311 55.300 -0.089 0.000 0.901 116 M CB 2.808 35.357 32.600 -0.084 0.000 1.718 116 M HN 0.474 nan 8.290 nan 0.000 0.469 117 E N 0.814 120.960 120.200 -0.090 0.000 2.354 117 E HA 0.489 4.836 4.350 -0.005 0.000 0.283 117 E C -1.984 174.580 176.600 -0.060 0.000 0.938 117 E CA -0.184 56.172 56.400 -0.072 0.000 0.777 117 E CB 2.541 32.189 29.700 -0.088 0.000 1.222 117 E HN 0.724 nan 8.360 nan 0.000 0.423 118 S N 5.040 120.721 115.700 -0.032 0.000 2.577 118 S HA 0.300 4.768 4.470 -0.005 0.000 0.294 118 S C 0.684 175.311 174.600 0.046 0.000 1.161 118 S CA -0.386 57.816 58.200 0.002 0.000 1.143 118 S CB 0.165 63.358 63.200 -0.011 0.000 0.991 118 S HN 0.713 nan 8.310 nan 0.000 0.475 119 M N 2.258 121.907 119.600 0.083 0.000 2.229 119 M HA -0.045 4.432 4.480 -0.005 0.000 0.264 119 M C 2.228 178.712 176.300 0.307 0.000 1.063 119 M CA 1.141 56.533 55.300 0.152 0.000 1.114 119 M CB -0.388 32.270 32.600 0.095 0.000 1.387 119 M HN 0.566 nan 8.290 nan 0.000 0.420 120 S N 0.357 116.202 115.700 0.242 0.000 2.370 120 S HA -0.057 4.411 4.470 -0.005 0.000 0.226 120 S C 1.754 176.372 174.600 0.030 0.000 1.033 120 S CA 1.151 59.373 58.200 0.036 0.000 1.011 120 S CB -0.129 63.026 63.200 -0.075 0.000 0.852 120 S HN 0.417 nan 8.310 nan 0.000 0.457 121 M N 1.047 120.675 119.600 0.047 0.000 2.618 121 M HA 0.256 4.734 4.480 -0.005 0.000 0.240 121 M C 0.782 177.118 176.300 0.060 0.000 1.123 121 M CA -0.116 55.208 55.300 0.040 0.000 1.060 121 M CB -1.465 31.152 32.600 0.028 0.000 1.535 121 M HN 0.161 nan 8.290 nan 0.000 0.507 122 A N 3.463 126.331 122.820 0.080 0.000 2.524 122 A HA 0.317 4.635 4.320 -0.005 0.000 0.250 122 A C -1.928 175.706 177.584 0.084 0.000 1.078 122 A CA -0.709 51.370 52.037 0.070 0.000 0.761 122 A CB -0.720 18.318 19.000 0.064 0.000 1.012 122 A HN 0.169 nan 8.150 nan 0.000 0.500 123 P HA 0.398 nan 4.420 nan 0.000 0.281 123 P C -0.839 176.517 177.300 0.093 0.000 1.281 123 P CA -0.359 62.813 63.100 0.121 0.000 0.811 123 P CB 0.672 32.429 31.700 0.094 0.000 1.154 124 H N -1.252 117.853 119.070 0.058 0.000 2.472 124 H HA 0.491 5.044 4.556 -0.004 0.000 0.335 124 H C 0.234 175.602 175.328 0.067 0.000 1.136 124 H CA -0.007 56.080 56.048 0.065 0.000 1.264 124 H CB 0.518 30.318 29.762 0.064 0.000 1.486 124 H HN 0.634 nan 8.280 nan 0.000 0.517 125 C N 0.972 120.366 119.300 0.157 0.000 3.171 125 C HA 0.998 5.455 4.460 -0.005 0.000 0.308 125 C C -0.887 174.188 174.990 0.142 0.000 1.334 125 C CA -0.599 58.496 59.018 0.127 0.000 1.473 125 C CB 0.796 28.584 27.740 0.079 0.000 1.866 125 C HN 1.022 nan 8.230 nan 0.000 0.465 126 A N 0.518 123.410 122.820 0.121 0.000 2.589 126 A HA 0.658 4.975 4.320 -0.005 0.000 0.296 126 A C -1.191 176.416 177.584 0.038 0.000 1.062 126 A CA -0.242 51.857 52.037 0.102 0.000 0.686 126 A CB 0.785 19.875 19.000 0.151 0.000 1.282 126 A HN 1.355 nan 8.150 nan 0.000 0.404 127 H N 3.122 122.161 119.070 -0.051 0.000 2.864 127 H HA 0.440 4.994 4.556 -0.003 0.000 0.281 127 H C -0.608 174.637 175.328 -0.139 0.000 1.093 127 H CA 0.234 56.238 56.048 -0.072 0.000 1.453 127 H CB 0.557 30.288 29.762 -0.052 0.000 1.462 127 H HN 0.543 nan 8.280 nan 0.000 0.480 128 L N 4.880 125.776 121.223 -0.545 0.000 2.966 128 L HA 0.190 4.527 4.340 -0.005 0.000 0.262 128 L C 2.288 178.902 176.870 -0.426 0.000 1.165 128 L CA -0.124 54.439 54.840 -0.462 0.000 0.978 128 L CB 0.273 42.150 42.059 -0.305 0.000 1.337 128 L HN 0.512 nan 8.230 nan 0.000 0.563 129 R N 0.558 120.718 120.500 -0.566 0.000 2.081 129 R HA -0.067 4.270 4.340 -0.005 0.000 0.235 129 R C 2.295 178.466 176.300 -0.214 0.000 1.131 129 R CA 1.492 57.408 56.100 -0.307 0.000 0.960 129 R CB -0.522 29.663 30.300 -0.192 0.000 0.856 129 R HN 0.363 nan 8.270 nan 0.000 0.436 130 G N 0.525 109.183 108.800 -0.238 0.000 2.418 130 G HA2 0.053 4.011 3.960 -0.005 0.000 0.217 130 G HA3 0.053 4.011 3.960 -0.005 0.000 0.217 130 G C 0.557 175.392 174.900 -0.108 0.000 1.158 130 G CA 0.702 45.744 45.100 -0.097 0.000 0.771 130 G HN 0.648 nan 8.290 nan 0.000 0.545 131 G N -1.773 106.927 108.800 -0.167 0.000 2.788 131 G HA2 0.123 4.080 3.960 -0.005 0.000 0.686 131 G HA3 0.123 4.080 3.960 -0.005 0.000 0.686 131 G C -0.589 174.243 174.900 -0.112 0.000 1.147 131 G CA -0.492 44.523 45.100 -0.141 0.000 0.755 131 G HN 0.951 nan 8.290 nan 0.000 0.634 132 V N 4.074 123.921 119.914 -0.112 0.000 2.339 132 V HA 0.232 4.350 4.120 -0.005 0.000 0.261 132 V C 1.683 177.780 176.094 0.004 0.000 1.058 132 V CA -0.362 61.904 62.300 -0.057 0.000 0.897 132 V CB 1.024 32.825 31.823 -0.036 0.000 1.052 132 V HN 0.770 nan 8.190 nan 0.000 0.480 133 K N 3.954 124.357 120.400 0.005 0.000 2.044 133 K HA -0.051 4.266 4.320 -0.005 0.000 0.210 133 K C 0.531 177.148 176.600 0.029 0.000 1.049 133 K CA 1.771 58.066 56.287 0.013 0.000 0.927 133 K CB -0.070 32.436 32.500 0.011 0.000 0.713 133 K HN 0.879 nan 8.250 nan 0.000 0.443 134 M N -4.054 115.573 119.600 0.044 0.000 2.755 134 M HA 0.429 4.906 4.480 -0.005 0.000 0.276 134 M C -0.869 175.471 176.300 0.068 0.000 1.129 134 M CA 0.028 55.359 55.300 0.052 0.000 0.832 134 M CB 1.926 34.547 32.600 0.035 0.000 1.700 134 M HN 0.224 nan 8.290 nan 0.000 0.518 135 G N 1.471 110.311 108.800 0.067 0.000 2.707 135 G HA2 0.018 3.976 3.960 -0.005 0.000 0.686 135 G HA3 0.018 3.976 3.960 -0.005 0.000 0.686 135 G C -1.654 173.305 174.900 0.099 0.000 1.315 135 G CA -0.354 44.788 45.100 0.071 0.000 0.832 135 G HN 1.020 nan 8.290 nan 0.000 0.573 136 D N -0.244 120.188 120.400 0.054 0.000 2.357 136 D HA 0.658 5.295 4.640 -0.005 0.000 0.242 136 D C 0.582 176.936 176.300 0.089 0.000 1.153 136 D CA 0.966 54.961 54.000 -0.008 0.000 0.918 136 D CB 0.755 41.528 40.800 -0.045 0.000 1.181 136 D HN 0.718 nan 8.370 nan 0.000 0.435 137 F N -2.352 117.610 119.950 0.021 0.000 2.643 137 F HA 0.552 5.077 4.527 -0.004 0.000 0.314 137 F C -0.615 175.205 175.800 0.034 0.000 1.096 137 F CA -1.335 56.681 58.000 0.027 0.000 0.953 137 F CB 1.139 40.154 39.000 0.025 0.000 1.345 137 F HN -0.121 nan 8.300 nan 0.000 0.468 138 K N 2.238 122.801 120.400 0.271 0.000 2.172 138 K HA 0.449 4.766 4.320 -0.005 0.000 0.276 138 K C -0.715 176.050 176.600 0.275 0.000 1.013 138 K CA -0.768 55.618 56.287 0.164 0.000 0.913 138 K CB 1.166 33.750 32.500 0.141 0.000 1.055 138 K HN 0.518 nan 8.250 nan 0.000 0.461 139 M N 4.115 123.820 119.600 0.174 0.000 2.108 139 M HA 0.248 4.725 4.480 -0.005 0.000 0.354 139 M C -0.297 176.142 176.300 0.231 0.000 1.229 139 M CA -0.613 54.824 55.300 0.229 0.000 1.081 139 M CB 0.528 33.239 32.600 0.185 0.000 1.606 139 M HN 0.356 nan 8.290 nan 0.000 0.467 140 I N 2.842 123.517 120.570 0.176 0.000 2.371 140 I HA 0.089 4.256 4.170 -0.005 0.000 0.290 140 I C 0.557 176.634 176.117 -0.067 0.000 1.028 140 I CA -0.482 60.867 61.300 0.081 0.000 1.345 140 I CB 0.427 38.462 38.000 0.058 0.000 1.407 140 I HN 0.508 nan 8.210 nan 0.000 0.501 141 D N 5.236 125.506 120.400 -0.217 0.000 2.349 141 D HA -0.025 4.612 4.640 -0.005 0.000 0.266 141 D C 1.474 177.647 176.300 -0.211 0.000 1.293 141 D CA 0.137 53.838 54.000 -0.497 0.000 0.926 141 D CB 0.928 41.523 40.800 -0.341 0.000 1.090 141 D HN 0.704 nan 8.370 nan 0.000 0.502 142 T N 1.206 115.659 114.554 -0.167 0.000 2.915 142 T HA -0.219 4.128 4.350 -0.005 0.000 0.269 142 T C 1.985 176.653 174.700 -0.055 0.000 1.071 142 T CA 0.706 62.762 62.100 -0.072 0.000 1.132 142 T CB -0.162 68.686 68.868 -0.034 0.000 0.878 142 T HN 0.481 nan 8.240 nan 0.000 0.479 143 M N 0.370 119.939 119.600 -0.052 0.000 2.117 143 M HA -0.049 4.428 4.480 -0.005 0.000 0.262 143 M C 1.752 178.029 176.300 -0.040 0.000 1.065 143 M CA 1.721 57.004 55.300 -0.028 0.000 1.114 143 M CB -0.233 32.373 32.600 0.010 0.000 1.361 143 M HN 0.169 nan 8.290 nan 0.000 0.408 144 I N 0.691 121.241 120.570 -0.034 0.000 2.202 144 I HA -0.214 3.953 4.170 -0.005 0.000 0.242 144 I C 2.382 178.481 176.117 -0.032 0.000 1.091 144 I CA 1.445 62.738 61.300 -0.012 0.000 1.368 144 I CB -1.644 36.380 38.000 0.040 0.000 1.058 144 I HN 0.296 nan 8.210 nan 0.000 0.410 145 K N 1.321 121.701 120.400 -0.034 0.000 2.026 145 K HA -0.160 4.157 4.320 -0.005 0.000 0.208 145 K C 1.451 178.020 176.600 -0.051 0.000 1.048 145 K CA 1.767 58.032 56.287 -0.036 0.000 0.929 145 K CB -0.133 32.349 32.500 -0.031 0.000 0.713 145 K HN 0.217 nan 8.250 nan 0.000 0.439 146 D N -1.882 118.490 120.400 -0.047 0.000 2.366 146 D HA 0.121 4.758 4.640 -0.005 0.000 0.205 146 D C 1.428 177.701 176.300 -0.045 0.000 1.022 146 D CA 0.895 54.868 54.000 -0.045 0.000 0.868 146 D CB 0.651 41.431 40.800 -0.033 0.000 0.953 146 D HN 0.406 nan 8.370 nan 0.000 0.514 147 G N -0.199 108.571 108.800 -0.051 0.000 2.720 147 G HA2 0.122 4.079 3.960 -0.005 0.000 0.204 147 G HA3 0.122 4.079 3.960 -0.005 0.000 0.204 147 G C 1.358 176.216 174.900 -0.070 0.000 1.113 147 G CA -0.017 45.052 45.100 -0.053 0.000 0.805 147 G HN 0.173 nan 8.290 nan 0.000 0.536 148 L N 0.355 121.510 121.223 -0.114 0.000 2.840 148 L HA 0.274 4.612 4.340 -0.005 0.000 0.249 148 L C 0.214 176.902 176.870 -0.303 0.000 1.119 148 L CA 0.193 54.884 54.840 -0.249 0.000 0.930 148 L CB 1.096 42.960 42.059 -0.326 0.000 1.295 148 L HN -0.066 nan 8.230 nan 0.000 0.534 149 T N 0.140 114.608 114.554 -0.143 0.000 2.799 149 T HA 0.164 4.511 4.350 -0.005 0.000 0.286 149 T C -0.581 174.082 174.700 -0.062 0.000 0.973 149 T CA -0.284 61.774 62.100 -0.070 0.000 1.035 149 T CB 1.890 70.740 68.868 -0.031 0.000 0.932 149 T HN -0.036 nan 8.240 nan 0.000 0.469 150 D N 1.724 122.111 120.400 -0.021 0.000 2.390 150 D HA 0.384 5.021 4.640 -0.005 0.000 0.249 150 D C 0.988 177.169 176.300 -0.199 0.000 1.144 150 D CA -0.305 53.670 54.000 -0.042 0.000 0.880 150 D CB 0.788 41.617 40.800 0.048 0.000 1.182 150 D HN 0.516 nan 8.370 nan 0.000 0.451 151 A N 3.224 125.797 122.820 -0.412 0.000 2.119 151 A HA -0.012 4.305 4.320 -0.005 0.000 0.216 151 A C 1.342 178.443 177.584 -0.805 0.000 1.152 151 A CA 0.640 52.292 52.037 -0.642 0.000 0.708 151 A CB -0.442 18.065 19.000 -0.822 0.000 0.805 151 A HN 0.634 nan 8.150 nan 0.000 0.460 152 F N -2.705 117.132 119.950 -0.188 0.000 2.317 152 F HA 0.130 4.653 4.527 -0.007 0.000 0.290 152 F C 1.653 177.102 175.800 -0.586 0.000 1.075 152 F CA 0.699 58.470 58.000 -0.381 0.000 1.380 152 F CB -0.405 38.338 39.000 -0.430 0.000 1.093 152 F HN 0.220 nan 8.300 nan 0.000 0.524 153 Y N -0.583 119.598 120.300 -0.199 0.000 2.444 153 Y HA 0.407 4.955 4.550 -0.003 0.000 0.249 153 Y C 1.992 177.591 175.900 -0.502 0.000 1.134 153 Y CA 0.052 57.875 58.100 -0.460 0.000 1.261 153 Y CB 0.206 38.092 38.460 -0.956 0.000 1.143 153 Y HN 0.152 nan 8.280 nan 0.000 0.523 154 G N -0.013 108.644 108.800 -0.239 0.000 2.212 154 G HA2 -0.357 3.601 3.960 -0.005 0.000 0.266 154 G HA3 -0.357 3.601 3.960 -0.005 0.000 0.266 154 G C -0.015 174.894 174.900 0.016 0.000 0.978 154 G CA 0.669 45.706 45.100 -0.105 0.000 0.632 154 G HN 0.418 nan 8.290 nan 0.000 0.537 155 Y N -0.490 119.876 120.300 0.110 0.000 2.568 155 Y HA 0.817 5.365 4.550 -0.003 0.000 0.327 155 Y C 0.585 176.545 175.900 0.100 0.000 1.163 155 Y CA -2.809 55.356 58.100 0.108 0.000 1.219 155 Y CB 0.251 38.767 38.460 0.094 0.000 1.308 155 Y HN 0.260 nan 8.280 nan 0.000 0.503 156 H N 2.111 121.349 119.070 0.280 0.000 2.771 156 H HA 0.066 4.620 4.556 -0.004 0.000 0.364 156 H C 1.117 176.447 175.328 0.004 0.000 1.133 156 H CA 0.134 56.261 56.048 0.130 0.000 1.423 156 H CB 1.074 30.926 29.762 0.149 0.000 1.425 156 H HN 0.804 nan 8.280 nan 0.000 0.606 157 M N 3.096 122.653 119.600 -0.072 0.000 2.192 157 M HA -0.141 4.336 4.480 -0.005 0.000 0.259 157 M C 2.318 178.407 176.300 -0.352 0.000 1.071 157 M CA 1.596 56.885 55.300 -0.017 0.000 1.082 157 M CB -1.626 31.058 32.600 0.139 0.000 1.373 157 M HN 0.806 nan 8.290 nan 0.000 0.408 158 G N -1.082 107.442 108.800 -0.459 0.000 2.448 158 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.219 158 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.219 158 G C 1.554 175.771 174.900 -1.137 0.000 1.127 158 G CA 1.395 45.476 45.100 -1.699 0.000 0.766 158 G HN 0.432 nan 8.290 nan 0.000 0.552 159 T N 0.781 114.912 114.554 -0.705 0.000 2.857 159 T HA -0.117 4.230 4.350 -0.005 0.000 0.266 159 T C 2.842 177.189 174.700 -0.589 0.000 1.048 159 T CA 1.949 63.685 62.100 -0.607 0.000 1.139 159 T CB -0.421 67.958 68.868 -0.815 0.000 0.874 159 T HN 0.583 nan 8.240 nan 0.000 0.455 160 T N 1.073 115.351 114.554 -0.460 0.000 2.788 160 T HA -0.001 4.346 4.350 -0.005 0.000 0.268 160 T C 2.251 176.741 174.700 -0.350 0.000 1.044 160 T CA 1.211 63.138 62.100 -0.288 0.000 1.139 160 T CB -0.561 68.245 68.868 -0.104 0.000 0.867 160 T HN 0.288 nan 8.240 nan 0.000 0.454 161 A N 1.853 124.313 122.820 -0.599 0.000 1.908 161 A HA -0.115 4.203 4.320 -0.005 0.000 0.218 161 A C 2.463 179.845 177.584 -0.336 0.000 1.181 161 A CA 1.645 53.338 52.037 -0.573 0.000 0.627 161 A CB -0.639 17.692 19.000 -1.115 0.000 0.818 161 A HN 0.524 nan 8.150 nan 0.000 0.445 162 E N 0.362 120.360 120.200 -0.336 0.000 2.110 162 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 162 E C 1.684 178.193 176.600 -0.152 0.000 0.988 162 E CA 1.085 57.368 56.400 -0.194 0.000 0.804 162 E CB -0.409 29.182 29.700 -0.181 0.000 0.745 162 E HN 0.590 nan 8.360 nan 0.000 0.458 163 N N 0.447 119.032 118.700 -0.192 0.000 2.166 163 N HA -0.109 4.628 4.740 -0.005 0.000 0.186 163 N C 2.012 177.496 175.510 -0.043 0.000 1.019 163 N CA 0.695 53.669 53.050 -0.126 0.000 0.856 163 N CB -0.303 38.095 38.487 -0.148 0.000 0.993 163 N HN 0.013 nan 8.380 nan 0.000 0.426 164 V N 1.545 121.432 119.914 -0.045 0.000 2.323 164 V HA -0.138 3.980 4.120 -0.005 0.000 0.244 164 V C 2.444 178.596 176.094 0.096 0.000 1.041 164 V CA 1.579 63.914 62.300 0.058 0.000 1.025 164 V CB -0.999 30.804 31.823 -0.033 0.000 0.656 164 V HN 0.257 nan 8.190 nan 0.000 0.451 165 A N 0.179 122.998 122.820 -0.001 0.000 1.884 165 A HA -0.320 3.997 4.320 -0.005 0.000 0.219 165 A C 2.285 179.902 177.584 0.055 0.000 1.197 165 A CA 2.472 54.521 52.037 0.021 0.000 0.637 165 A CB -0.557 18.433 19.000 -0.017 0.000 0.827 165 A HN 0.553 nan 8.150 nan 0.000 0.450 166 K N -1.079 119.332 120.400 0.020 0.000 2.026 166 K HA -0.206 4.111 4.320 -0.005 0.000 0.208 166 K C 2.417 179.031 176.600 0.023 0.000 1.048 166 K CA 1.697 57.991 56.287 0.011 0.000 0.929 166 K CB -0.249 32.240 32.500 -0.018 0.000 0.713 166 K HN 0.625 nan 8.250 nan 0.000 0.439 167 Q N -0.611 119.213 119.800 0.040 0.000 2.096 167 Q HA -0.171 4.166 4.340 -0.005 0.000 0.204 167 Q C 1.061 177.018 176.000 -0.072 0.000 0.982 167 Q CA 1.566 57.360 55.803 -0.014 0.000 0.850 167 Q CB 0.017 28.765 28.738 0.017 0.000 0.901 167 Q HN 0.392 nan 8.270 nan 0.000 0.422 168 W N 0.621 121.893 121.300 -0.046 0.000 3.330 168 W HA 0.200 4.857 4.660 -0.006 0.000 0.348 168 W C -0.296 176.203 176.519 -0.033 0.000 1.205 168 W CA -0.207 57.114 57.345 -0.040 0.000 1.841 168 W CB 0.281 29.714 29.460 -0.046 0.000 1.084 168 W HN 0.091 nan 8.180 nan 0.000 0.665 169 Q N 0.713 120.586 119.800 0.122 0.000 2.431 169 Q HA -0.215 4.122 4.340 -0.005 0.000 0.344 169 Q C -0.532 175.520 176.000 0.085 0.000 1.384 169 Q CA 0.473 56.319 55.803 0.072 0.000 0.984 169 Q CB -1.912 26.848 28.738 0.037 0.000 1.204 169 Q HN 0.347 nan 8.270 nan 0.000 0.392 170 L N 1.266 122.541 121.223 0.086 0.000 2.265 170 L HA 0.314 4.651 4.340 -0.005 0.000 0.289 170 L C 0.995 177.888 176.870 0.039 0.000 1.033 170 L CA -0.517 54.359 54.840 0.060 0.000 0.814 170 L CB 1.260 43.340 42.059 0.035 0.000 1.203 170 L HN 0.273 nan 8.230 nan 0.000 0.423 171 S N 2.029 117.752 115.700 0.039 0.000 2.600 171 S HA 0.145 4.612 4.470 -0.005 0.000 0.265 171 S C 1.008 175.629 174.600 0.035 0.000 1.325 171 S CA -0.600 57.620 58.200 0.034 0.000 1.002 171 S CB 1.467 64.688 63.200 0.035 0.000 0.921 171 S HN 0.687 nan 8.310 nan 0.000 0.554 172 R N 0.991 121.511 120.500 0.034 0.000 2.091 172 R HA -0.116 4.221 4.340 -0.005 0.000 0.238 172 R C 1.254 177.582 176.300 0.046 0.000 1.136 172 R CA 2.294 58.418 56.100 0.040 0.000 0.959 172 R CB -1.271 29.050 30.300 0.034 0.000 0.856 172 R HN 0.793 nan 8.270 nan 0.000 0.437 173 D N 0.071 120.496 120.400 0.042 0.000 2.123 173 D HA -0.185 4.452 4.640 -0.005 0.000 0.196 173 D C 1.694 178.029 176.300 0.059 0.000 0.992 173 D CA 1.624 55.651 54.000 0.046 0.000 0.833 173 D CB -0.287 40.536 40.800 0.038 0.000 0.954 173 D HN 0.546 nan 8.370 nan 0.000 0.455 174 E N 0.465 120.701 120.200 0.059 0.000 2.051 174 E HA -0.222 4.126 4.350 -0.005 0.000 0.192 174 E C 1.943 178.603 176.600 0.100 0.000 0.991 174 E CA 1.012 57.457 56.400 0.075 0.000 0.799 174 E CB 0.051 29.786 29.700 0.058 0.000 0.748 174 E HN 0.300 nan 8.360 nan 0.000 0.449 175 Q N 0.087 119.932 119.800 0.075 0.000 2.135 175 Q HA -0.181 4.156 4.340 -0.005 0.000 0.204 175 Q C 1.792 177.884 176.000 0.153 0.000 0.981 175 Q CA 1.546 57.405 55.803 0.093 0.000 0.856 175 Q CB 0.017 28.793 28.738 0.063 0.000 0.902 175 Q HN 0.328 nan 8.270 nan 0.000 0.425 176 D N 0.231 120.699 120.400 0.113 0.000 2.149 176 D HA -0.068 4.570 4.640 -0.005 0.000 0.201 176 D C 1.779 178.140 176.300 0.102 0.000 0.972 176 D CA 1.184 55.244 54.000 0.100 0.000 0.835 176 D CB -0.179 40.661 40.800 0.067 0.000 0.966 176 D HN 0.242 nan 8.370 nan 0.000 0.476 177 A N 0.353 123.235 122.820 0.104 0.000 1.902 177 A HA -0.176 4.141 4.320 -0.005 0.000 0.217 177 A C 2.104 179.756 177.584 0.114 0.000 1.181 177 A CA 0.977 53.067 52.037 0.088 0.000 0.623 177 A CB -1.002 18.047 19.000 0.082 0.000 0.818 177 A HN 0.267 nan 8.150 nan 0.000 0.443 178 F N 0.856 120.819 119.950 0.022 0.000 2.134 178 F HA -0.045 4.480 4.527 -0.004 0.000 0.299 178 F C 2.502 178.314 175.800 0.019 0.000 1.097 178 F CA 1.198 59.211 58.000 0.021 0.000 1.264 178 F CB -0.306 38.709 39.000 0.026 0.000 1.001 178 F HN 0.255 nan 8.300 nan 0.000 0.479 179 A N -0.104 122.858 122.820 0.237 0.000 1.877 179 A HA -0.140 4.177 4.320 -0.005 0.000 0.216 179 A C 2.272 179.854 177.584 -0.004 0.000 1.186 179 A CA 2.064 54.177 52.037 0.127 0.000 0.620 179 A CB -1.392 17.695 19.000 0.146 0.000 0.822 179 A HN 0.258 nan 8.150 nan 0.000 0.443 180 V N 0.023 119.936 119.914 -0.000 0.000 2.343 180 V HA -0.269 3.848 4.120 -0.005 0.000 0.247 180 V C 3.061 179.111 176.094 -0.073 0.000 1.051 180 V CA 1.966 64.248 62.300 -0.030 0.000 1.036 180 V CB -1.430 30.387 31.823 -0.011 0.000 0.654 180 V HN 0.626 nan 8.190 nan 0.000 0.451 181 A N -0.474 122.282 122.820 -0.108 0.000 1.892 181 A HA -0.292 4.025 4.320 -0.005 0.000 0.218 181 A C 2.572 180.031 177.584 -0.210 0.000 1.188 181 A CA 2.486 54.423 52.037 -0.166 0.000 0.631 181 A CB -0.932 17.942 19.000 -0.210 0.000 0.822 181 A HN 0.490 nan 8.150 nan 0.000 0.447 182 S N -1.159 114.371 115.700 -0.283 0.000 2.370 182 S HA -0.209 4.258 4.470 -0.005 0.000 0.226 182 S C 2.212 176.749 174.600 -0.105 0.000 1.033 182 S CA 1.627 59.695 58.200 -0.220 0.000 1.011 182 S CB -0.390 62.682 63.200 -0.213 0.000 0.852 182 S HN 0.601 nan 8.310 nan 0.000 0.457 183 Q N 0.995 120.743 119.800 -0.087 0.000 2.084 183 Q HA -0.068 4.269 4.340 -0.005 0.000 0.202 183 Q C 1.934 177.886 176.000 -0.080 0.000 0.978 183 Q CA 1.580 57.340 55.803 -0.071 0.000 0.844 183 Q CB -0.775 27.922 28.738 -0.068 0.000 0.898 183 Q HN 0.713 nan 8.270 nan 0.000 0.426 184 N N 0.127 118.775 118.700 -0.085 0.000 2.300 184 N HA -0.066 4.671 4.740 -0.005 0.000 0.179 184 N C 1.722 177.181 175.510 -0.084 0.000 1.016 184 N CA 0.396 53.395 53.050 -0.086 0.000 0.876 184 N CB 0.128 38.571 38.487 -0.074 0.000 0.979 184 N HN 0.146 nan 8.380 nan 0.000 0.432 185 K N 0.913 121.264 120.400 -0.082 0.000 2.057 185 K HA -0.004 4.313 4.320 -0.005 0.000 0.206 185 K C 2.131 178.709 176.600 -0.036 0.000 1.050 185 K CA 1.010 57.255 56.287 -0.070 0.000 0.935 185 K CB -0.046 32.407 32.500 -0.078 0.000 0.715 185 K HN 0.117 nan 8.250 nan 0.000 0.439 186 A N 1.500 124.322 122.820 0.003 0.000 1.898 186 A HA -0.217 4.100 4.320 -0.005 0.000 0.216 186 A C 2.052 179.676 177.584 0.067 0.000 1.181 186 A CA 1.541 53.650 52.037 0.120 0.000 0.620 186 A CB -0.442 18.625 19.000 0.113 0.000 0.819 186 A HN 0.380 nan 8.150 nan 0.000 0.442 187 E N -0.066 120.089 120.200 -0.076 0.000 2.058 187 E HA -0.188 4.160 4.350 -0.005 0.000 0.194 187 E C 2.176 178.684 176.600 -0.154 0.000 0.997 187 E CA 1.230 57.501 56.400 -0.215 0.000 0.801 187 E CB -0.269 29.240 29.700 -0.317 0.000 0.746 187 E HN 0.533 nan 8.360 nan 0.000 0.450 188 A N 1.221 123.970 122.820 -0.120 0.000 1.877 188 A HA -0.132 4.185 4.320 -0.005 0.000 0.216 188 A C 2.429 179.931 177.584 -0.136 0.000 1.186 188 A CA 2.027 53.998 52.037 -0.110 0.000 0.620 188 A CB -0.917 18.027 19.000 -0.095 0.000 0.822 188 A HN 0.433 nan 8.150 nan 0.000 0.443 189 A N -0.777 121.937 122.820 -0.177 0.000 1.908 189 A HA -0.268 4.049 4.320 -0.005 0.000 0.218 189 A C 2.238 179.584 177.584 -0.398 0.000 1.181 189 A CA 2.014 53.831 52.037 -0.366 0.000 0.627 189 A CB -0.658 18.000 19.000 -0.570 0.000 0.818 189 A HN 0.696 nan 8.150 nan 0.000 0.445 190 Q N -0.347 119.363 119.800 -0.149 0.000 2.050 190 Q HA -0.196 4.141 4.340 -0.005 0.000 0.202 190 Q C 2.030 178.030 176.000 -0.001 0.000 0.980 190 Q CA 1.823 57.665 55.803 0.065 0.000 0.840 190 Q CB -0.150 28.729 28.738 0.236 0.000 0.898 190 Q HN 0.670 nan 8.270 nan 0.000 0.424 191 K N 0.126 120.507 120.400 -0.032 0.000 2.057 191 K HA -0.147 4.171 4.320 -0.005 0.000 0.207 191 K C 1.485 178.060 176.600 -0.043 0.000 1.049 191 K CA 1.416 57.690 56.287 -0.023 0.000 0.931 191 K CB 0.037 32.516 32.500 -0.035 0.000 0.714 191 K HN 0.251 nan 8.250 nan 0.000 0.440 192 D N -0.986 119.365 120.400 -0.083 0.000 2.363 192 D HA 0.007 4.645 4.640 -0.005 0.000 0.220 192 D C 0.965 177.211 176.300 -0.089 0.000 0.994 192 D CA 0.891 54.841 54.000 -0.084 0.000 0.890 192 D CB 0.579 41.315 40.800 -0.107 0.000 0.906 192 D HN 0.444 nan 8.370 nan 0.000 0.530 193 G N 0.914 109.654 108.800 -0.100 0.000 2.157 193 G HA2 -0.328 3.630 3.960 -0.005 0.000 0.239 193 G HA3 -0.328 3.630 3.960 -0.005 0.000 0.239 193 G C 1.160 175.979 174.900 -0.135 0.000 0.982 193 G CA 0.013 45.065 45.100 -0.080 0.000 0.650 193 G HN 0.318 nan 8.290 nan 0.000 0.527 194 R N -0.816 119.524 120.500 -0.267 0.000 2.280 194 R HA 0.151 4.488 4.340 -0.005 0.000 0.207 194 R C 1.415 177.512 176.300 -0.338 0.000 1.043 194 R CA 0.937 56.846 56.100 -0.318 0.000 1.006 194 R CB -0.221 29.843 30.300 -0.393 0.000 0.885 194 R HN 0.423 nan 8.270 nan 0.000 0.467 195 F N 0.604 120.532 119.950 -0.036 0.000 2.765 195 F HA 0.134 4.658 4.527 -0.004 0.000 0.302 195 F C 2.086 177.830 175.800 -0.093 0.000 1.111 195 F CA -0.058 57.910 58.000 -0.054 0.000 1.359 195 F CB -0.195 38.791 39.000 -0.023 0.000 1.097 195 F HN -0.133 nan 8.300 nan 0.000 0.577 196 K N 0.685 121.104 120.400 0.031 0.000 2.057 196 K HA -0.173 4.145 4.320 -0.005 0.000 0.207 196 K C 1.470 178.005 176.600 -0.107 0.000 1.049 196 K CA 1.897 58.174 56.287 -0.016 0.000 0.931 196 K CB -0.051 32.436 32.500 -0.021 0.000 0.714 196 K HN 0.032 nan 8.250 nan 0.000 0.440 197 D N 0.619 120.907 120.400 -0.186 0.000 2.117 197 D HA -0.178 4.460 4.640 -0.005 0.000 0.198 197 D C 1.889 177.740 176.300 -0.747 0.000 0.982 197 D CA 1.531 55.319 54.000 -0.354 0.000 0.828 197 D CB -0.111 40.508 40.800 -0.301 0.000 0.967 197 D HN 0.560 nan 8.370 nan 0.000 0.464 198 E N 0.622 120.337 120.200 -0.808 0.000 2.107 198 E HA -0.087 4.261 4.350 -0.005 0.000 0.191 198 E C 0.862 177.294 176.600 -0.280 0.000 0.982 198 E CA 0.272 56.181 56.400 -0.818 0.000 0.809 198 E CB -0.128 29.376 29.700 -0.326 0.000 0.756 198 E HN 0.213 nan 8.360 nan 0.000 0.459 199 I N 2.637 123.124 120.570 -0.138 0.000 2.618 199 I HA -0.006 4.161 4.170 -0.005 0.000 0.284 199 I C -0.106 175.994 176.117 -0.029 0.000 1.146 199 I CA -0.260 61.018 61.300 -0.037 0.000 1.425 199 I CB 1.356 39.370 38.000 0.022 0.000 1.383 199 I HN -0.004 nan 8.210 nan 0.000 0.562 200 V N 9.479 129.400 119.914 0.011 0.000 2.427 200 V HA 0.444 4.562 4.120 -0.005 0.000 0.286 200 V C -2.166 173.976 176.094 0.080 0.000 1.034 200 V CA -2.029 60.291 62.300 0.034 0.000 0.893 200 V CB 1.728 33.573 31.823 0.037 0.000 0.982 200 V HN 0.522 nan 8.190 nan 0.000 0.452 201 P HA 0.220 nan 4.420 nan 0.000 0.271 201 P C -1.357 176.028 177.300 0.141 0.000 1.218 201 P CA 0.127 63.293 63.100 0.110 0.000 0.780 201 P CB 0.306 32.040 31.700 0.058 0.000 0.901 202 F N 3.231 123.221 119.950 0.067 0.000 2.467 202 F HA 0.477 5.002 4.527 -0.004 0.000 0.336 202 F C -0.443 175.399 175.800 0.070 0.000 1.123 202 F CA -0.951 57.068 58.000 0.032 0.000 0.964 202 F CB 0.775 39.754 39.000 -0.034 0.000 1.136 202 F HN 0.120 nan 8.300 nan 0.000 0.447 203 I N 7.424 127.566 120.570 -0.714 0.000 2.301 203 I HA 0.194 4.361 4.170 -0.005 0.000 0.292 203 I C -0.632 175.204 176.117 -0.468 0.000 1.046 203 I CA -0.782 60.268 61.300 -0.418 0.000 1.282 203 I CB 1.011 38.818 38.000 -0.322 0.000 1.409 203 I HN 0.233 nan 8.210 nan 0.000 0.484 204 V N 7.834 127.743 119.914 -0.008 0.000 2.389 204 V HA 0.121 4.239 4.120 -0.005 0.000 0.264 204 V C 0.603 176.723 176.094 0.045 0.000 1.049 204 V CA -0.695 61.703 62.300 0.163 0.000 0.932 204 V CB 0.412 32.419 31.823 0.308 0.000 1.011 204 V HN 0.604 nan 8.190 nan 0.000 0.475 205 K N 4.158 124.568 120.400 0.017 0.000 2.297 205 K HA 0.525 4.843 4.320 -0.005 0.000 0.286 205 K C 0.389 177.000 176.600 0.018 0.000 1.053 205 K CA 0.000 56.283 56.287 -0.007 0.000 0.940 205 K CB 1.552 34.039 32.500 -0.023 0.000 1.019 205 K HN 0.834 nan 8.250 nan 0.000 0.475 206 G N 1.737 110.543 108.800 0.010 0.000 2.533 206 G HA2 0.247 4.204 3.960 -0.005 0.000 0.304 206 G HA3 0.247 4.204 3.960 -0.005 0.000 0.304 206 G C 0.590 175.493 174.900 0.006 0.000 1.263 206 G CA -0.691 44.417 45.100 0.014 0.000 0.964 206 G HN 0.438 nan 8.290 nan 0.000 0.479 207 R N 0.769 121.273 120.500 0.007 0.000 2.055 207 R HA 0.053 4.390 4.340 -0.005 0.000 0.226 207 R C 0.646 176.947 176.300 0.001 0.000 1.135 207 R CA 0.774 56.876 56.100 0.004 0.000 0.959 207 R CB -0.351 29.951 30.300 0.004 0.000 0.854 207 R HN 0.433 nan 8.270 nan 0.000 0.431 208 K N 0.896 121.297 120.400 0.002 0.000 3.095 208 K HA 0.340 4.657 4.320 -0.005 0.000 0.220 208 K C -0.487 176.113 176.600 0.000 0.000 1.216 208 K CA 0.131 56.418 56.287 0.000 0.000 1.167 208 K CB 0.985 33.484 32.500 -0.000 0.000 1.199 208 K HN 0.451 nan 8.250 nan 0.000 0.458 209 G N 1.443 110.243 108.800 0.000 0.000 2.760 209 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.540 209 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.540 209 G C -1.553 173.348 174.900 0.002 0.000 1.476 209 G CA -1.159 43.940 45.100 -0.001 0.000 0.949 209 G HN 0.097 nan 8.290 nan 0.000 0.633 210 D N 0.373 120.770 120.400 -0.005 0.000 2.345 210 D HA 0.558 5.195 4.640 -0.005 0.000 0.247 210 D C 0.562 176.863 176.300 0.002 0.000 1.108 210 D CA 0.466 54.462 54.000 -0.007 0.000 0.894 210 D CB 1.476 42.260 40.800 -0.027 0.000 1.203 210 D HN 0.439 nan 8.370 nan 0.000 0.430 211 I N 1.168 121.749 120.570 0.018 0.000 2.436 211 I HA 0.138 4.305 4.170 -0.005 0.000 0.289 211 I C 0.014 176.160 176.117 0.049 0.000 1.010 211 I CA -0.486 60.834 61.300 0.033 0.000 1.098 211 I CB 1.976 40.004 38.000 0.046 0.000 1.266 211 I HN 0.042 nan 8.210 nan 0.000 0.434 212 T N 5.725 120.301 114.554 0.037 0.000 2.771 212 T HA 0.395 4.742 4.350 -0.005 0.000 0.291 212 T C -0.151 174.605 174.700 0.093 0.000 0.954 212 T CA -0.365 61.767 62.100 0.053 0.000 1.045 212 T CB 1.012 69.893 68.868 0.022 0.000 0.917 212 T HN 0.170 nan 8.240 nan 0.000 0.484 213 V N 4.734 124.756 119.914 0.180 0.000 2.357 213 V HA 0.366 4.483 4.120 -0.005 0.000 0.284 213 V C 0.171 176.382 176.094 0.196 0.000 1.018 213 V CA -0.674 61.736 62.300 0.184 0.000 0.841 213 V CB 1.355 33.334 31.823 0.259 0.000 0.991 213 V HN 1.032 nan 8.190 nan 0.000 0.437 214 D N 2.754 123.222 120.400 0.113 0.000 2.562 214 D HA 0.334 4.972 4.640 -0.005 0.000 0.246 214 D C 0.082 176.430 176.300 0.080 0.000 1.347 214 D CA 0.146 54.209 54.000 0.104 0.000 0.800 214 D CB 0.846 41.692 40.800 0.077 0.000 1.111 214 D HN 0.534 nan 8.370 nan 0.000 0.508 215 A N 0.245 123.101 122.820 0.060 0.000 2.355 215 A HA 0.482 4.799 4.320 -0.005 0.000 0.317 215 A C -0.626 176.973 177.584 0.025 0.000 1.094 215 A CA -0.733 51.339 52.037 0.059 0.000 0.764 215 A CB 1.045 20.081 19.000 0.058 0.000 1.230 215 A HN -0.001 nan 8.150 nan 0.000 0.448 216 D N 2.355 122.767 120.400 0.019 0.000 2.426 216 D HA 0.030 4.667 4.640 -0.005 0.000 0.261 216 D C 0.993 177.311 176.300 0.030 0.000 1.245 216 D CA 0.670 54.662 54.000 -0.014 0.000 0.917 216 D CB 0.779 41.520 40.800 -0.097 0.000 1.123 216 D HN 0.759 nan 8.370 nan 0.000 0.508 217 E N 1.689 121.894 120.200 0.008 0.000 2.479 217 E HA -0.135 4.212 4.350 -0.005 0.000 0.193 217 E C 1.153 177.805 176.600 0.087 0.000 1.049 217 E CA 0.048 56.457 56.400 0.014 0.000 0.870 217 E CB -0.004 29.661 29.700 -0.058 0.000 0.944 217 E HN 0.457 nan 8.360 nan 0.000 0.492 218 Y N 1.702 121.991 120.300 -0.018 0.000 2.490 218 Y HA 0.259 4.807 4.550 -0.004 0.000 0.285 218 Y C 0.538 176.459 175.900 0.035 0.000 1.117 218 Y CA -0.661 57.441 58.100 0.004 0.000 1.262 218 Y CB 0.359 38.818 38.460 -0.001 0.000 1.043 218 Y HN -0.116 nan 8.280 nan 0.000 0.553 219 I N 4.342 124.928 120.570 0.025 0.000 2.741 219 I HA -0.059 4.108 4.170 -0.005 0.000 0.288 219 I C 0.056 176.206 176.117 0.055 0.000 1.192 219 I CA 0.471 61.774 61.300 0.005 0.000 1.426 219 I CB 0.259 38.309 38.000 0.084 0.000 1.367 219 I HN 0.080 nan 8.210 nan 0.000 0.563 220 R N 5.383 125.862 120.500 -0.035 0.000 2.254 220 R HA 0.412 4.749 4.340 -0.005 0.000 0.318 220 R C -0.803 175.566 176.300 0.116 0.000 1.031 220 R CA -0.909 55.211 56.100 0.032 0.000 0.905 220 R CB 0.419 30.679 30.300 -0.067 0.000 1.050 220 R HN 0.457 nan 8.270 nan 0.000 0.456 221 H N 0.909 119.948 119.070 -0.052 0.000 2.610 221 H HA 0.210 4.763 4.556 -0.005 0.000 0.336 221 H C 1.277 176.586 175.328 -0.032 0.000 1.087 221 H CA 0.579 56.607 56.048 -0.033 0.000 1.405 221 H CB 1.195 30.944 29.762 -0.023 0.000 1.460 221 H HN 0.966 nan 8.280 nan 0.000 0.538 222 G N 1.651 110.472 108.800 0.035 0.000 2.305 222 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.287 222 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.287 222 G C 0.425 175.326 174.900 0.001 0.000 1.036 222 G CA 0.163 45.271 45.100 0.013 0.000 0.887 222 G HN 0.919 nan 8.290 nan 0.000 0.505 223 A N 0.247 123.059 122.820 -0.013 0.000 2.520 223 A HA 0.621 4.939 4.320 -0.005 0.000 0.245 223 A C 1.041 178.616 177.584 -0.015 0.000 1.072 223 A CA 1.228 53.254 52.037 -0.018 0.000 0.761 223 A CB 0.220 19.200 19.000 -0.033 0.000 1.004 223 A HN 1.897 nan 8.150 nan 0.000 0.499 224 T N 0.670 115.219 114.554 -0.009 0.000 2.925 224 T HA 0.444 4.792 4.350 -0.005 0.000 0.285 224 T C 0.857 175.557 174.700 -0.001 0.000 1.021 224 T CA -0.608 61.489 62.100 -0.005 0.000 1.042 224 T CB 1.063 69.930 68.868 -0.002 0.000 1.037 224 T HN 0.539 nan 8.240 nan 0.000 0.481 225 L N 1.228 122.452 121.223 0.002 0.000 2.083 225 L HA 0.053 4.390 4.340 -0.005 0.000 0.209 225 L C 2.111 178.987 176.870 0.011 0.000 1.083 225 L CA 2.085 56.930 54.840 0.009 0.000 0.752 225 L CB -0.990 41.075 42.059 0.011 0.000 0.899 225 L HN 0.964 nan 8.230 nan 0.000 0.433 226 D N -1.324 119.080 120.400 0.007 0.000 2.144 226 D HA -0.201 4.436 4.640 -0.005 0.000 0.199 226 D C 2.362 178.665 176.300 0.007 0.000 0.984 226 D CA 1.360 55.364 54.000 0.007 0.000 0.834 226 D CB -0.031 40.772 40.800 0.005 0.000 0.955 226 D HN 0.530 nan 8.370 nan 0.000 0.465 227 S N -0.726 114.976 115.700 0.004 0.000 2.370 227 S HA -0.246 4.221 4.470 -0.005 0.000 0.226 227 S C 2.013 176.617 174.600 0.007 0.000 1.033 227 S CA 1.329 59.531 58.200 0.003 0.000 1.011 227 S CB -0.468 62.731 63.200 -0.002 0.000 0.852 227 S HN 0.193 nan 8.310 nan 0.000 0.457 228 M N 2.298 121.904 119.600 0.011 0.000 2.132 228 M HA 0.268 4.746 4.480 -0.005 0.000 0.263 228 M C 2.376 178.689 176.300 0.023 0.000 1.065 228 M CA 1.425 56.738 55.300 0.021 0.000 1.122 228 M CB -1.158 31.459 32.600 0.028 0.000 1.365 228 M HN 0.476 nan 8.290 nan 0.000 0.411 229 A N 0.323 123.155 122.820 0.020 0.000 1.972 229 A HA -0.194 4.123 4.320 -0.005 0.000 0.219 229 A C 1.962 179.554 177.584 0.014 0.000 1.169 229 A CA 1.853 53.901 52.037 0.019 0.000 0.635 229 A CB -0.834 18.176 19.000 0.017 0.000 0.810 229 A HN 0.675 nan 8.150 nan 0.000 0.446 230 K N -0.214 120.192 120.400 0.010 0.000 2.459 230 K HA 0.224 4.541 4.320 -0.005 0.000 0.193 230 K C 0.081 176.683 176.600 0.003 0.000 1.030 230 K CA -0.107 56.184 56.287 0.006 0.000 1.026 230 K CB -0.416 32.086 32.500 0.003 0.000 0.809 230 K HN 0.406 nan 8.250 nan 0.000 0.504 231 L N 2.362 123.588 121.223 0.005 0.000 2.461 231 L HA 0.125 4.462 4.340 -0.005 0.000 0.272 231 L C 0.417 177.284 176.870 -0.006 0.000 1.197 231 L CA -0.413 54.427 54.840 -0.001 0.000 0.836 231 L CB 0.307 42.369 42.059 0.004 0.000 1.105 231 L HN 0.065 nan 8.230 nan 0.000 0.477 232 R N 2.181 122.669 120.500 -0.019 0.000 2.410 232 R HA 0.298 4.635 4.340 -0.005 0.000 0.288 232 R C -2.258 174.016 176.300 -0.043 0.000 1.051 232 R CA -1.598 54.485 56.100 -0.027 0.000 1.021 232 R CB 0.334 30.613 30.300 -0.035 0.000 1.032 232 R HN 0.336 nan 8.270 nan 0.000 0.481 233 P HA -0.064 nan 4.420 nan 0.000 0.264 233 P C -0.477 176.746 177.300 -0.129 0.000 1.183 233 P CA 0.392 63.469 63.100 -0.039 0.000 0.763 233 P CB 0.935 32.630 31.700 -0.008 0.000 0.807 234 A N 1.727 124.392 122.820 -0.259 0.000 2.169 234 A HA 0.154 4.471 4.320 -0.005 0.000 0.210 234 A C 0.918 177.979 177.584 -0.870 0.000 1.168 234 A CA 0.730 52.387 52.037 -0.634 0.000 0.813 234 A CB -0.558 17.875 19.000 -0.946 0.000 0.861 234 A HN 0.513 nan 8.150 nan 0.000 0.481 235 F N -1.076 118.835 119.950 -0.065 0.000 2.747 235 F HA 0.310 4.835 4.527 -0.004 0.000 0.305 235 F C 0.188 175.947 175.800 -0.068 0.000 1.065 235 F CA -0.504 57.447 58.000 -0.083 0.000 1.230 235 F CB 0.736 39.663 39.000 -0.121 0.000 1.027 235 F HN 0.043 nan 8.300 nan 0.000 0.607 236 D N -0.127 120.325 120.400 0.086 0.000 2.879 236 D HA 0.264 4.901 4.640 -0.005 0.000 0.236 236 D C 0.414 176.719 176.300 0.009 0.000 1.171 236 D CA -0.258 53.761 54.000 0.033 0.000 0.868 236 D CB 2.172 42.982 40.800 0.017 0.000 1.598 236 D HN -0.245 nan 8.370 nan 0.000 0.497 237 K N 1.292 121.694 120.400 0.002 0.000 2.148 237 K HA -0.048 4.269 4.320 -0.005 0.000 0.204 237 K C 0.662 177.262 176.600 -0.001 0.000 1.050 237 K CA 1.201 57.486 56.287 -0.004 0.000 0.942 237 K CB 0.099 32.598 32.500 -0.002 0.000 0.724 237 K HN 0.457 nan 8.250 nan 0.000 0.446 238 E N -0.380 119.821 120.200 0.001 0.000 2.496 238 E HA 0.224 4.571 4.350 -0.005 0.000 0.202 238 E C 0.473 177.075 176.600 0.003 0.000 1.021 238 E CA -0.303 56.098 56.400 0.002 0.000 1.015 238 E CB 0.821 30.521 29.700 0.000 0.000 1.102 238 E HN 0.197 nan 8.360 nan 0.000 0.452 239 G N -0.360 108.445 108.800 0.008 0.000 2.532 239 G HA2 0.239 4.197 3.960 -0.005 0.000 0.291 239 G HA3 0.239 4.197 3.960 -0.005 0.000 0.291 239 G C 0.300 175.214 174.900 0.024 0.000 1.349 239 G CA -0.170 44.940 45.100 0.015 0.000 1.038 239 G HN 0.096 nan 8.290 nan 0.000 0.518 240 T N -1.607 112.969 114.554 0.037 0.000 2.993 240 T HA 0.203 4.550 4.350 -0.005 0.000 0.260 240 T C 0.331 175.073 174.700 0.072 0.000 0.939 240 T CA -0.032 62.093 62.100 0.042 0.000 0.886 240 T CB 0.149 69.034 68.868 0.028 0.000 1.209 240 T HN 0.192 nan 8.240 nan 0.000 0.518 241 V N 3.746 123.725 119.914 0.109 0.000 2.498 241 V HA 0.578 4.696 4.120 -0.005 0.000 0.279 241 V C 0.637 176.857 176.094 0.210 0.000 1.048 241 V CA -0.266 62.152 62.300 0.196 0.000 0.967 241 V CB 1.020 32.988 31.823 0.241 0.000 0.988 241 V HN 0.611 nan 8.190 nan 0.000 0.473 242 T N 1.432 116.099 114.554 0.188 0.000 2.864 242 T HA 0.676 5.023 4.350 -0.005 0.000 0.289 242 T C 0.909 175.677 174.700 0.112 0.000 1.082 242 T CA -0.061 62.086 62.100 0.078 0.000 1.009 242 T CB 1.987 70.885 68.868 0.050 0.000 1.234 242 T HN 0.630 nan 8.240 nan 0.000 0.526 243 A N 0.050 122.887 122.820 0.029 0.000 2.067 243 A HA 0.278 4.595 4.320 -0.005 0.000 0.219 243 A C 2.198 179.838 177.584 0.092 0.000 1.158 243 A CA 1.614 53.687 52.037 0.059 0.000 0.661 243 A CB -1.414 17.593 19.000 0.012 0.000 0.801 243 A HN 1.127 nan 8.150 nan 0.000 0.452 244 G N 0.662 109.506 108.800 0.074 0.000 2.430 244 G HA2 -0.135 3.823 3.960 -0.005 0.000 0.216 244 G HA3 -0.135 3.823 3.960 -0.005 0.000 0.216 244 G C 1.007 175.964 174.900 0.095 0.000 1.146 244 G CA 0.971 46.111 45.100 0.066 0.000 0.793 244 G HN 0.755 nan 8.290 nan 0.000 0.537 245 N N 0.038 118.816 118.700 0.130 0.000 2.214 245 N HA 0.470 5.207 4.740 -0.005 0.000 0.214 245 N C 0.297 175.924 175.510 0.194 0.000 1.132 245 N CA 0.163 53.310 53.050 0.161 0.000 0.856 245 N CB 0.478 39.058 38.487 0.154 0.000 1.020 245 N HN 0.265 nan 8.380 nan 0.000 0.509 246 A N -0.631 122.297 122.820 0.181 0.000 2.299 246 A HA 0.705 5.023 4.320 -0.005 0.000 0.332 246 A C 0.220 177.793 177.584 -0.019 0.000 1.131 246 A CA -0.650 51.425 52.037 0.064 0.000 0.844 246 A CB 1.052 20.184 19.000 0.221 0.000 1.251 246 A HN 0.213 nan 8.150 nan 0.000 0.486 247 S N -0.758 114.818 115.700 -0.206 0.000 2.641 247 S HA 0.585 5.053 4.470 -0.005 0.000 0.261 247 S C 0.720 175.311 174.600 -0.016 0.000 1.257 247 S CA 0.195 58.356 58.200 -0.065 0.000 0.983 247 S CB 0.538 63.646 63.200 -0.153 0.000 0.990 247 S HN 1.314 nan 8.310 nan 0.000 0.572 248 G N -0.201 108.571 108.800 -0.046 0.000 2.642 248 G HA2 0.601 4.558 3.960 -0.005 0.000 0.291 248 G HA3 0.601 4.558 3.960 -0.005 0.000 0.291 248 G C -1.357 173.392 174.900 -0.251 0.000 1.345 248 G CA -0.870 44.102 45.100 -0.212 0.000 1.043 248 G HN 0.693 nan 8.290 nan 0.000 0.528 249 L N 0.603 121.621 121.223 -0.342 0.000 2.282 249 L HA 0.474 4.812 4.340 -0.005 0.000 0.288 249 L C -0.459 176.259 176.870 -0.255 0.000 1.033 249 L CA -0.549 54.067 54.840 -0.373 0.000 0.807 249 L CB 1.410 42.976 42.059 -0.821 0.000 1.209 249 L HN 0.484 nan 8.230 nan 0.000 0.423 250 N N 0.996 119.608 118.700 -0.147 0.000 2.610 250 N HA 0.499 5.236 4.740 -0.005 0.000 0.264 250 N C -1.882 173.626 175.510 -0.004 0.000 1.348 250 N CA -0.923 52.074 53.050 -0.088 0.000 0.819 250 N CB 1.995 40.374 38.487 -0.179 0.000 1.521 250 N HN 0.405 nan 8.380 nan 0.000 0.497 251 D N -0.314 120.117 120.400 0.052 0.000 2.481 251 D HA 0.747 5.384 4.640 -0.005 0.000 0.244 251 D C -0.166 176.193 176.300 0.098 0.000 1.057 251 D CA -0.311 53.739 54.000 0.084 0.000 0.848 251 D CB 1.968 42.877 40.800 0.181 0.000 1.388 251 D HN 0.647 nan 8.370 nan 0.000 0.475 252 G N -0.673 108.113 108.800 -0.023 0.000 2.322 252 G HA2 0.631 4.588 3.960 -0.005 0.000 0.295 252 G HA3 0.631 4.588 3.960 -0.005 0.000 0.295 252 G C -1.970 172.849 174.900 -0.136 0.000 1.369 252 G CA -0.262 44.794 45.100 -0.073 0.000 0.821 252 G HN 0.619 nan 8.290 nan 0.000 0.536 253 A N -1.331 121.405 122.820 -0.141 0.000 2.556 253 A HA 1.131 5.449 4.320 -0.005 0.000 0.294 253 A C -0.379 177.165 177.584 -0.067 0.000 1.091 253 A CA 0.158 52.127 52.037 -0.113 0.000 0.704 253 A CB 1.649 20.560 19.000 -0.147 0.000 1.300 253 A HN 2.603 nan 8.150 nan 0.000 0.406 254 A N -0.366 122.425 122.820 -0.050 0.000 2.566 254 A HA 0.964 5.282 4.320 -0.005 0.000 0.297 254 A C -0.542 177.030 177.584 -0.020 0.000 1.059 254 A CA 0.216 52.242 52.037 -0.018 0.000 0.691 254 A CB 0.977 19.974 19.000 -0.004 0.000 1.282 254 A HN 2.678 nan 8.150 nan 0.000 0.401 255 A N 0.213 123.034 122.820 0.002 0.000 2.602 255 A HA 1.058 5.375 4.320 -0.005 0.000 0.290 255 A C -0.583 177.007 177.584 0.010 0.000 1.114 255 A CA -0.093 51.937 52.037 -0.012 0.000 0.683 255 A CB 1.156 20.140 19.000 -0.026 0.000 1.281 255 A HN 2.652 nan 8.150 nan 0.000 0.416 256 A N -0.047 122.765 122.820 -0.013 0.000 2.422 256 A HA 0.691 5.009 4.320 -0.005 0.000 0.302 256 A C -1.297 176.274 177.584 -0.022 0.000 1.041 256 A CA -0.347 51.684 52.037 -0.010 0.000 0.708 256 A CB 1.140 20.126 19.000 -0.022 0.000 1.257 256 A HN 1.537 nan 8.150 nan 0.000 0.414 257 L N 3.021 124.238 121.223 -0.011 0.000 2.276 257 L HA 0.643 4.980 4.340 -0.005 0.000 0.286 257 L C -1.065 175.794 176.870 -0.018 0.000 1.061 257 L CA -0.360 54.471 54.840 -0.014 0.000 0.807 257 L CB 0.538 42.596 42.059 -0.002 0.000 1.177 257 L HN 0.657 nan 8.230 nan 0.000 0.429 258 L N 6.381 127.591 121.223 -0.022 0.000 2.342 258 L HA 0.715 5.053 4.340 -0.005 0.000 0.271 258 L C -0.191 176.672 176.870 -0.012 0.000 1.008 258 L CA -0.693 54.135 54.840 -0.020 0.000 0.818 258 L CB 1.827 43.868 42.059 -0.030 0.000 1.296 258 L HN 0.730 nan 8.230 nan 0.000 0.427 259 M N -0.068 119.528 119.600 -0.007 0.000 2.773 259 M HA 0.468 4.946 4.480 -0.005 0.000 0.270 259 M C -0.518 175.783 176.300 0.002 0.000 1.238 259 M CA -0.769 54.530 55.300 -0.001 0.000 0.832 259 M CB 2.038 34.639 32.600 0.001 0.000 1.672 259 M HN 0.477 nan 8.290 nan 0.000 0.480 260 S N -0.200 115.504 115.700 0.006 0.000 2.573 260 S HA 0.068 4.535 4.470 -0.005 0.000 0.277 260 S C 0.696 175.302 174.600 0.009 0.000 1.346 260 S CA 0.577 58.782 58.200 0.009 0.000 1.034 260 S CB 1.030 64.236 63.200 0.011 0.000 0.879 260 S HN 0.967 nan 8.310 nan 0.000 0.528 261 E N 2.327 122.534 120.200 0.012 0.000 2.085 261 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 261 E C 2.141 178.747 176.600 0.011 0.000 0.994 261 E CA 1.361 57.768 56.400 0.012 0.000 0.801 261 E CB -0.590 29.120 29.700 0.016 0.000 0.743 261 E HN 0.890 nan 8.360 nan 0.000 0.453 262 A N 0.824 123.651 122.820 0.012 0.000 1.930 262 A HA -0.228 4.089 4.320 -0.005 0.000 0.217 262 A C 2.019 179.608 177.584 0.009 0.000 1.175 262 A CA 1.664 53.708 52.037 0.011 0.000 0.627 262 A CB -0.556 18.451 19.000 0.011 0.000 0.815 262 A HN 0.425 nan 8.150 nan 0.000 0.443 263 E N 0.011 120.217 120.200 0.009 0.000 2.058 263 E HA -0.135 4.212 4.350 -0.005 0.000 0.194 263 E C 2.073 178.677 176.600 0.007 0.000 0.997 263 E CA 1.311 57.715 56.400 0.008 0.000 0.801 263 E CB -0.306 29.399 29.700 0.007 0.000 0.746 263 E HN 0.523 nan 8.360 nan 0.000 0.450 264 A N 0.209 123.033 122.820 0.006 0.000 1.933 264 A HA -0.191 4.127 4.320 -0.005 0.000 0.218 264 A C 2.339 179.927 177.584 0.006 0.000 1.175 264 A CA 1.820 53.860 52.037 0.005 0.000 0.628 264 A CB -0.872 18.130 19.000 0.004 0.000 0.814 264 A HN 0.339 nan 8.150 nan 0.000 0.444 265 S N -0.554 115.151 115.700 0.007 0.000 2.356 265 S HA -0.190 4.277 4.470 -0.005 0.000 0.223 265 S C 2.194 176.799 174.600 0.007 0.000 1.032 265 S CA 1.395 59.600 58.200 0.008 0.000 1.005 265 S CB -0.355 62.850 63.200 0.009 0.000 0.867 265 S HN 0.630 nan 8.310 nan 0.000 0.449 266 R N 0.415 120.920 120.500 0.008 0.000 2.103 266 R HA -0.046 4.292 4.340 -0.005 0.000 0.242 266 R C 2.415 178.719 176.300 0.007 0.000 1.142 266 R CA 1.631 57.736 56.100 0.007 0.000 0.960 266 R CB -0.318 29.986 30.300 0.007 0.000 0.858 266 R HN 0.428 nan 8.270 nan 0.000 0.439 267 R N -0.538 119.966 120.500 0.007 0.000 2.275 267 R HA 0.067 4.404 4.340 -0.005 0.000 0.199 267 R C 1.064 177.368 176.300 0.008 0.000 0.989 267 R CA 0.560 56.664 56.100 0.007 0.000 1.016 267 R CB 0.328 30.632 30.300 0.007 0.000 0.918 267 R HN 0.408 nan 8.270 nan 0.000 0.473 268 G N 1.558 110.363 108.800 0.007 0.000 2.160 268 G HA2 -0.272 3.686 3.960 -0.005 0.000 0.244 268 G HA3 -0.272 3.686 3.960 -0.005 0.000 0.244 268 G C 0.072 174.976 174.900 0.008 0.000 1.022 268 G CA -0.233 44.872 45.100 0.008 0.000 0.741 268 G HN 0.236 nan 8.290 nan 0.000 0.508 269 I N 0.311 120.886 120.570 0.007 0.000 2.395 269 I HA 0.232 4.400 4.170 -0.005 0.000 0.289 269 I C 0.653 176.772 176.117 0.004 0.000 1.023 269 I CA -0.623 60.681 61.300 0.007 0.000 1.350 269 I CB 1.395 39.398 38.000 0.005 0.000 1.409 269 I HN 0.002 nan 8.210 nan 0.000 0.507 270 Q N 8.797 128.599 119.800 0.004 0.000 2.423 270 Q HA 0.342 4.679 4.340 -0.005 0.000 0.235 270 Q C -2.373 173.621 176.000 -0.010 0.000 1.100 270 Q CA -2.053 53.750 55.803 -0.001 0.000 0.908 270 Q CB 0.395 29.134 28.738 0.002 0.000 1.312 270 Q HN 0.248 nan 8.270 nan 0.000 0.497 271 P HA 0.092 nan 4.420 nan 0.000 0.274 271 P C 0.367 177.637 177.300 -0.049 0.000 1.237 271 P CA -0.261 62.823 63.100 -0.026 0.000 0.793 271 P CB 0.817 32.508 31.700 -0.016 0.000 0.977 272 L N -0.115 121.057 121.223 -0.086 0.000 2.376 272 L HA 0.186 4.523 4.340 -0.005 0.000 0.219 272 L C 1.152 177.970 176.870 -0.087 0.000 1.133 272 L CA 1.041 55.798 54.840 -0.139 0.000 0.816 272 L CB -0.620 41.286 42.059 -0.254 0.000 0.933 272 L HN 0.660 nan 8.230 nan 0.000 0.449 273 G N -0.581 108.192 108.800 -0.045 0.000 2.358 273 G HA2 0.187 4.144 3.960 -0.005 0.000 0.301 273 G HA3 0.187 4.144 3.960 -0.005 0.000 0.301 273 G C -1.745 173.161 174.900 0.009 0.000 1.539 273 G CA -0.890 44.206 45.100 -0.008 0.000 0.893 273 G HN -0.079 nan 8.290 nan 0.000 0.636 274 R N 0.647 121.170 120.500 0.037 0.000 2.346 274 R HA 0.595 4.932 4.340 -0.005 0.000 0.311 274 R C -0.065 176.266 176.300 0.051 0.000 0.983 274 R CA -0.865 55.260 56.100 0.042 0.000 0.880 274 R CB 0.714 31.046 30.300 0.053 0.000 1.100 274 R HN 0.426 nan 8.270 nan 0.000 0.453 275 I N 5.857 126.448 120.570 0.036 0.000 2.406 275 I HA -0.035 4.132 4.170 -0.005 0.000 0.293 275 I C 1.121 177.256 176.117 0.030 0.000 1.101 275 I CA -0.217 61.107 61.300 0.039 0.000 1.334 275 I CB 1.202 39.223 38.000 0.034 0.000 1.421 275 I HN 0.568 nan 8.210 nan 0.000 0.513 276 V N 4.316 124.227 119.914 -0.006 0.000 2.446 276 V HA -0.032 4.085 4.120 -0.005 0.000 0.244 276 V C 0.879 176.898 176.094 -0.125 0.000 1.039 276 V CA 1.240 63.486 62.300 -0.090 0.000 1.045 276 V CB -0.275 31.399 31.823 -0.248 0.000 0.681 276 V HN 0.906 nan 8.190 nan 0.000 0.459 277 S N -0.813 114.829 115.700 -0.096 0.000 2.615 277 S HA 0.564 5.031 4.470 -0.005 0.000 0.268 277 S C -1.939 172.718 174.600 0.094 0.000 1.146 277 S CA -0.827 57.337 58.200 -0.061 0.000 0.818 277 S CB 2.023 65.087 63.200 -0.227 0.000 1.111 277 S HN 0.608 nan 8.310 nan 0.000 0.465 278 W N 0.406 121.665 121.300 -0.069 0.000 3.074 278 W HA 0.850 5.505 4.660 -0.008 0.000 0.332 278 W C -1.663 174.843 176.519 -0.022 0.000 1.253 278 W CA -0.828 56.496 57.345 -0.034 0.000 1.180 278 W CB 0.959 30.410 29.460 -0.015 0.000 1.445 278 W HN 1.477 nan 8.180 nan 0.000 0.573 279 A N 1.124 123.741 122.820 -0.339 0.000 2.606 279 A HA 0.736 5.053 4.320 -0.005 0.000 0.293 279 A C -1.551 175.940 177.584 -0.156 0.000 1.082 279 A CA -0.481 51.196 52.037 -0.601 0.000 0.685 279 A CB 1.730 20.540 19.000 -0.317 0.000 1.284 279 A HN 0.826 nan 8.150 nan 0.000 0.408 280 T N -0.010 114.447 114.554 -0.162 0.000 2.933 280 T HA 0.659 5.006 4.350 -0.005 0.000 0.305 280 T C -1.601 173.106 174.700 0.012 0.000 1.092 280 T CA -0.259 61.887 62.100 0.076 0.000 1.008 280 T CB 1.207 70.249 68.868 0.289 0.000 1.102 280 T HN 1.279 nan 8.240 nan 0.000 0.469 281 V N 2.388 122.322 119.914 0.033 0.000 3.049 281 V HA 0.848 4.965 4.120 -0.005 0.000 0.309 281 V C 0.658 176.772 176.094 0.032 0.000 1.148 281 V CA -0.838 61.470 62.300 0.014 0.000 0.990 281 V CB 2.292 34.111 31.823 -0.005 0.000 1.039 281 V HN 1.096 nan 8.190 nan 0.000 0.430 282 G N 0.705 109.518 108.800 0.021 0.000 2.412 282 G HA2 0.732 4.689 3.960 -0.005 0.000 0.318 282 G HA3 0.732 4.689 3.960 -0.005 0.000 0.318 282 G C -0.637 174.274 174.900 0.017 0.000 1.146 282 G CA -0.260 44.853 45.100 0.023 0.000 0.882 282 G HN 1.175 nan 8.290 nan 0.000 0.501 283 V N -1.367 118.561 119.914 0.023 0.000 3.158 283 V HA 0.602 4.720 4.120 -0.005 0.000 0.311 283 V C -0.320 175.785 176.094 0.019 0.000 1.181 283 V CA -1.343 60.971 62.300 0.023 0.000 1.054 283 V CB 1.851 33.697 31.823 0.038 0.000 1.085 283 V HN 0.588 nan 8.190 nan 0.000 0.446 284 D N 1.982 122.395 120.400 0.022 0.000 2.520 284 D HA 0.135 4.772 4.640 -0.005 0.000 0.243 284 D C -1.587 174.751 176.300 0.064 0.000 1.160 284 D CA -0.960 53.059 54.000 0.032 0.000 0.877 284 D CB 1.752 42.571 40.800 0.031 0.000 1.150 284 D HN 0.401 nan 8.370 nan 0.000 0.494 285 P HA -0.179 nan 4.420 nan 0.000 0.217 285 P C 1.142 178.545 177.300 0.172 0.000 1.151 285 P CA 1.429 64.642 63.100 0.188 0.000 0.849 285 P CB 0.211 32.110 31.700 0.331 0.000 0.787 286 K N -0.519 119.936 120.400 0.091 0.000 2.152 286 K HA -0.078 4.239 4.320 -0.005 0.000 0.206 286 K C 0.989 177.587 176.600 -0.004 0.000 1.048 286 K CA 1.560 57.824 56.287 -0.038 0.000 0.933 286 K CB -0.310 32.084 32.500 -0.177 0.000 0.721 286 K HN 0.176 nan 8.250 nan 0.000 0.447 287 V N -0.876 119.049 119.914 0.019 0.000 2.727 287 V HA 0.120 4.238 4.120 -0.005 0.000 0.336 287 V C 0.931 177.047 176.094 0.036 0.000 1.228 287 V CA -0.501 61.810 62.300 0.019 0.000 1.270 287 V CB 0.071 31.919 31.823 0.042 0.000 1.486 287 V HN 0.135 nan 8.190 nan 0.000 0.638 288 M N 0.757 120.385 119.600 0.048 0.000 2.195 288 M HA 0.116 4.594 4.480 -0.005 0.000 0.260 288 M C 1.773 178.103 176.300 0.050 0.000 1.066 288 M CA 2.610 57.948 55.300 0.064 0.000 1.089 288 M CB -1.395 31.260 32.600 0.093 0.000 1.377 288 M HN 0.325 nan 8.290 nan 0.000 0.411 289 G N -0.048 108.767 108.800 0.025 0.000 2.535 289 G HA2 -0.145 3.813 3.960 -0.005 0.000 0.218 289 G HA3 -0.145 3.813 3.960 -0.005 0.000 0.218 289 G C 1.508 176.401 174.900 -0.012 0.000 1.122 289 G CA 1.172 46.282 45.100 0.016 0.000 0.769 289 G HN 0.732 nan 8.290 nan 0.000 0.549 290 T N -2.417 112.140 114.554 0.004 0.000 3.113 290 T HA 0.215 4.562 4.350 -0.005 0.000 0.256 290 T C 2.312 177.026 174.700 0.022 0.000 1.131 290 T CA 0.967 63.072 62.100 0.007 0.000 1.074 290 T CB 0.253 69.164 68.868 0.073 0.000 0.944 290 T HN 0.137 nan 8.240 nan 0.000 0.516 291 G N 2.765 111.587 108.800 0.036 0.000 2.469 291 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.220 291 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.220 291 G C -0.589 174.339 174.900 0.047 0.000 1.136 291 G CA 0.614 45.742 45.100 0.047 0.000 0.759 291 G HN 0.468 nan 8.290 nan 0.000 0.562 292 P HA -0.031 nan 4.420 nan 0.000 0.221 292 P C 1.770 179.089 177.300 0.033 0.000 1.145 292 P CA 0.587 63.729 63.100 0.071 0.000 0.795 292 P CB 0.007 31.766 31.700 0.098 0.000 0.775 293 I N 0.824 121.389 120.570 -0.009 0.000 2.110 293 I HA -0.121 4.046 4.170 -0.005 0.000 0.236 293 I C -0.318 175.783 176.117 -0.027 0.000 1.068 293 I CA 1.766 63.037 61.300 -0.048 0.000 1.333 293 I CB -2.041 35.942 38.000 -0.029 0.000 1.054 293 I HN 0.035 nan 8.210 nan 0.000 0.402 294 P HA -0.153 nan 4.420 nan 0.000 0.218 294 P C 1.384 178.680 177.300 -0.008 0.000 1.149 294 P CA 1.952 65.047 63.100 -0.008 0.000 0.817 294 P CB 0.023 31.723 31.700 -0.001 0.000 0.785 295 A N 0.432 123.260 122.820 0.012 0.000 1.902 295 A HA -0.127 4.190 4.320 -0.005 0.000 0.217 295 A C 2.492 180.097 177.584 0.034 0.000 1.181 295 A CA 2.159 54.209 52.037 0.022 0.000 0.623 295 A CB -1.452 17.585 19.000 0.062 0.000 0.818 295 A HN 0.198 nan 8.150 nan 0.000 0.443 296 S N -0.595 115.141 115.700 0.060 0.000 2.387 296 S HA -0.087 4.381 4.470 -0.005 0.000 0.226 296 S C 2.040 176.674 174.600 0.056 0.000 1.026 296 S CA 1.126 59.389 58.200 0.105 0.000 0.972 296 S CB -0.262 63.040 63.200 0.170 0.000 0.814 296 S HN 0.596 nan 8.310 nan 0.000 0.477 297 R N 1.190 121.691 120.500 0.002 0.000 2.096 297 R HA -0.028 4.309 4.340 -0.005 0.000 0.235 297 R C 2.318 178.607 176.300 -0.017 0.000 1.127 297 R CA 1.194 57.289 56.100 -0.008 0.000 0.968 297 R CB -0.202 30.081 30.300 -0.028 0.000 0.861 297 R HN 0.088 nan 8.270 nan 0.000 0.440 298 K N 1.103 121.480 120.400 -0.038 0.000 2.057 298 K HA -0.026 4.291 4.320 -0.005 0.000 0.206 298 K C 1.854 178.391 176.600 -0.106 0.000 1.050 298 K CA 1.720 57.961 56.287 -0.078 0.000 0.935 298 K CB -0.486 31.953 32.500 -0.101 0.000 0.715 298 K HN 0.134 nan 8.250 nan 0.000 0.439 299 A N 0.755 123.522 122.820 -0.087 0.000 1.908 299 A HA -0.130 4.188 4.320 -0.005 0.000 0.218 299 A C 2.311 179.823 177.584 -0.119 0.000 1.181 299 A CA 1.743 53.717 52.037 -0.106 0.000 0.627 299 A CB -0.732 18.254 19.000 -0.023 0.000 0.818 299 A HN 0.320 nan 8.150 nan 0.000 0.445 300 L N -0.953 120.251 121.223 -0.032 0.000 2.056 300 L HA -0.188 4.149 4.340 -0.005 0.000 0.207 300 L C 2.687 179.536 176.870 -0.035 0.000 1.078 300 L CA 1.728 56.575 54.840 0.011 0.000 0.749 300 L CB -0.520 41.625 42.059 0.143 0.000 0.901 300 L HN 0.610 nan 8.230 nan 0.000 0.433 301 E N 0.611 120.788 120.200 -0.038 0.000 2.085 301 E HA -0.255 4.092 4.350 -0.005 0.000 0.194 301 E C 2.338 178.886 176.600 -0.088 0.000 0.994 301 E CA 1.300 57.674 56.400 -0.043 0.000 0.801 301 E CB 0.086 29.758 29.700 -0.046 0.000 0.743 301 E HN 0.388 nan 8.360 nan 0.000 0.453 302 R N -0.309 120.110 120.500 -0.136 0.000 2.115 302 R HA -0.030 4.307 4.340 -0.005 0.000 0.230 302 R C 2.290 178.463 176.300 -0.211 0.000 1.111 302 R CA 0.925 56.926 56.100 -0.165 0.000 0.976 302 R CB -0.144 30.034 30.300 -0.203 0.000 0.870 302 R HN 0.151 nan 8.270 nan 0.000 0.445 303 A N 0.192 122.812 122.820 -0.334 0.000 2.119 303 A HA 0.105 4.423 4.320 -0.005 0.000 0.217 303 A C 1.447 178.793 177.584 -0.397 0.000 1.153 303 A CA 0.957 52.648 52.037 -0.577 0.000 0.692 303 A CB -0.263 17.963 19.000 -1.290 0.000 0.799 303 A HN 0.451 nan 8.150 nan 0.000 0.458 304 G N -2.734 105.971 108.800 -0.157 0.000 2.198 304 G HA2 -0.226 3.732 3.960 -0.005 0.000 0.257 304 G HA3 -0.226 3.732 3.960 -0.005 0.000 0.257 304 G C -0.357 174.705 174.900 0.270 0.000 1.042 304 G CA 0.299 45.425 45.100 0.042 0.000 0.791 304 G HN 0.375 nan 8.290 nan 0.000 0.502 305 W N 0.215 121.529 121.300 0.024 0.000 2.627 305 W HA 0.691 5.349 4.660 -0.003 0.000 0.339 305 W C 0.562 177.102 176.519 0.036 0.000 1.058 305 W CA -1.844 55.521 57.345 0.033 0.000 1.223 305 W CB 1.012 30.499 29.460 0.045 0.000 1.389 305 W HN 0.022 nan 8.180 nan 0.000 0.541 306 K N 1.976 122.528 120.400 0.254 0.000 2.118 306 K HA 0.311 4.628 4.320 -0.005 0.000 0.264 306 K C 1.271 177.978 176.600 0.179 0.000 1.000 306 K CA -0.679 55.705 56.287 0.161 0.000 0.929 306 K CB 1.497 34.054 32.500 0.095 0.000 1.021 306 K HN 0.327 nan 8.250 nan 0.000 0.463 307 I N 1.268 121.931 120.570 0.156 0.000 2.264 307 I HA -0.254 3.914 4.170 -0.005 0.000 0.248 307 I C 2.098 178.326 176.117 0.185 0.000 1.111 307 I CA 1.650 63.070 61.300 0.199 0.000 1.382 307 I CB -0.381 37.701 38.000 0.138 0.000 1.060 307 I HN 0.926 nan 8.210 nan 0.000 0.418 308 G N 0.032 108.900 108.800 0.114 0.000 2.509 308 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.218 308 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.218 308 G C 1.106 176.018 174.900 0.020 0.000 1.124 308 G CA 0.561 45.705 45.100 0.073 0.000 0.776 308 G HN 0.317 nan 8.290 nan 0.000 0.547 309 D N 0.256 120.651 120.400 -0.010 0.000 2.312 309 D HA 0.013 4.651 4.640 -0.005 0.000 0.211 309 D C 1.249 177.429 176.300 -0.200 0.000 0.964 309 D CA 0.114 54.026 54.000 -0.146 0.000 0.877 309 D CB 0.026 40.661 40.800 -0.274 0.000 0.924 309 D HN 0.255 nan 8.370 nan 0.000 0.515 310 L N 1.525 122.708 121.223 -0.067 0.000 2.453 310 L HA 0.048 4.386 4.340 -0.005 0.000 0.272 310 L C 1.215 178.042 176.870 -0.072 0.000 1.182 310 L CA -0.011 54.793 54.840 -0.059 0.000 0.858 310 L CB 0.808 42.914 42.059 0.079 0.000 1.120 310 L HN -0.187 nan 8.230 nan 0.000 0.474 311 D N 2.292 122.632 120.400 -0.100 0.000 2.355 311 D HA 0.193 4.831 4.640 -0.005 0.000 0.206 311 D C -0.131 176.123 176.300 -0.075 0.000 1.010 311 D CA 0.640 54.591 54.000 -0.082 0.000 0.875 311 D CB 0.982 41.730 40.800 -0.088 0.000 0.966 311 D HN 0.142 nan 8.370 nan 0.000 0.512 312 L N 0.504 121.678 121.223 -0.082 0.000 2.505 312 L HA 0.335 4.673 4.340 -0.005 0.000 0.259 312 L C -1.686 175.098 176.870 -0.143 0.000 0.952 312 L CA -0.721 54.059 54.840 -0.099 0.000 0.840 312 L CB 2.544 44.567 42.059 -0.060 0.000 1.358 312 L HN -0.344 nan 8.230 nan 0.000 0.409 313 V N 3.130 122.902 119.914 -0.236 0.000 2.638 313 V HA 0.593 4.710 4.120 -0.005 0.000 0.306 313 V C -0.885 175.068 176.094 -0.235 0.000 1.052 313 V CA -0.710 61.381 62.300 -0.347 0.000 0.885 313 V CB 2.039 33.357 31.823 -0.842 0.000 0.999 313 V HN 0.634 nan 8.190 nan 0.000 0.424 314 E N 3.244 123.361 120.200 -0.137 0.000 2.114 314 E HA 0.633 4.980 4.350 -0.005 0.000 0.266 314 E C -0.472 176.113 176.600 -0.026 0.000 0.896 314 E CA -0.295 56.072 56.400 -0.055 0.000 0.750 314 E CB 2.038 31.742 29.700 0.007 0.000 1.121 314 E HN 0.775 nan 8.360 nan 0.000 0.413 315 A N 4.204 127.021 122.820 -0.005 0.000 2.293 315 A HA 0.287 4.604 4.320 -0.005 0.000 0.312 315 A C 0.107 177.746 177.584 0.093 0.000 1.309 315 A CA -0.800 51.290 52.037 0.088 0.000 0.839 315 A CB 0.210 19.321 19.000 0.184 0.000 1.155 315 A HN 0.493 nan 8.150 nan 0.000 0.501 316 N N 1.825 120.570 118.700 0.076 0.000 2.356 316 N HA 0.009 4.746 4.740 -0.005 0.000 0.252 316 N C -0.142 175.377 175.510 0.016 0.000 1.241 316 N CA 0.772 53.846 53.050 0.040 0.000 0.861 316 N CB 0.421 38.921 38.487 0.021 0.000 1.075 316 N HN 0.623 nan 8.380 nan 0.000 0.461 317 E N 2.550 122.749 120.200 -0.002 0.000 2.206 317 E HA 0.245 4.592 4.350 -0.005 0.000 0.244 317 E C 0.349 176.861 176.600 -0.146 0.000 1.055 317 E CA -0.505 55.911 56.400 0.027 0.000 0.970 317 E CB 0.407 30.208 29.700 0.168 0.000 1.256 317 E HN 0.673 nan 8.360 nan 0.000 0.456 318 A N 2.608 125.293 122.820 -0.225 0.000 1.877 318 A HA -0.061 4.256 4.320 -0.005 0.000 0.216 318 A C 0.364 177.519 177.584 -0.714 0.000 1.186 318 A CA 1.223 52.983 52.037 -0.461 0.000 0.620 318 A CB 0.013 18.910 19.000 -0.171 0.000 0.822 318 A HN 0.419 nan 8.150 nan 0.000 0.443 319 F N -4.303 115.608 119.950 -0.065 0.000 2.601 319 F HA 0.577 5.101 4.527 -0.005 0.000 0.309 319 F C 1.064 176.810 175.800 -0.091 0.000 1.089 319 F CA -0.455 57.522 58.000 -0.038 0.000 0.940 319 F CB 1.613 40.577 39.000 -0.059 0.000 1.273 319 F HN 0.078 nan 8.300 nan 0.000 0.450 320 A N 1.717 124.597 122.820 0.100 0.000 1.917 320 A HA -0.116 4.201 4.320 -0.005 0.000 0.219 320 A C 2.248 179.672 177.584 -0.266 0.000 1.182 320 A CA 2.410 54.363 52.037 -0.141 0.000 0.633 320 A CB -1.131 17.904 19.000 0.059 0.000 0.819 320 A HN 0.953 nan 8.150 nan 0.000 0.448 321 A N 0.145 122.916 122.820 -0.083 0.000 1.873 321 A HA -0.268 4.049 4.320 -0.005 0.000 0.218 321 A C 2.163 179.624 177.584 -0.206 0.000 1.193 321 A CA 2.491 54.454 52.037 -0.123 0.000 0.629 321 A CB -0.702 18.253 19.000 -0.075 0.000 0.826 321 A HN 0.757 nan 8.150 nan 0.000 0.447 322 Q N -0.291 119.425 119.800 -0.139 0.000 2.123 322 Q HA 0.250 4.587 4.340 -0.005 0.000 0.199 322 Q C 1.885 177.741 176.000 -0.240 0.000 0.966 322 Q CA 1.990 57.687 55.803 -0.178 0.000 0.845 322 Q CB -1.061 27.639 28.738 -0.063 0.000 0.907 322 Q HN 0.478 nan 8.270 nan 0.000 0.439 323 A N 0.740 123.407 122.820 -0.254 0.000 1.892 323 A HA -0.221 4.097 4.320 -0.005 0.000 0.218 323 A C 2.384 179.734 177.584 -0.390 0.000 1.188 323 A CA 1.633 53.491 52.037 -0.299 0.000 0.631 323 A CB -1.316 17.444 19.000 -0.400 0.000 0.822 323 A HN 0.630 nan 8.150 nan 0.000 0.447 324 C N -1.138 117.827 119.300 -0.558 0.000 2.413 324 C HA 0.022 4.480 4.460 -0.005 0.000 0.276 324 C C 3.339 178.092 174.990 -0.395 0.000 1.236 324 C CA 0.827 59.601 59.018 -0.407 0.000 1.735 324 C CB -1.465 26.069 27.740 -0.343 0.000 2.031 324 C HN 0.717 nan 8.230 nan 0.000 0.474 325 A N 0.286 122.750 122.820 -0.593 0.000 1.883 325 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 325 A C 2.304 179.310 177.584 -0.963 0.000 1.186 325 A CA 2.263 53.586 52.037 -1.189 0.000 0.624 325 A CB -0.831 17.227 19.000 -1.570 0.000 0.822 325 A HN 0.369 nan 8.150 nan 0.000 0.444 326 V N 0.938 120.540 119.914 -0.519 0.000 2.287 326 V HA -0.284 3.833 4.120 -0.005 0.000 0.248 326 V C 2.341 178.286 176.094 -0.249 0.000 1.053 326 V CA 2.271 64.390 62.300 -0.301 0.000 1.027 326 V CB -1.019 30.749 31.823 -0.091 0.000 0.646 326 V HN 0.557 nan 8.190 nan 0.000 0.447 327 N N 0.025 118.669 118.700 -0.092 0.000 2.166 327 N HA -0.175 4.563 4.740 -0.005 0.000 0.186 327 N C 1.821 177.281 175.510 -0.083 0.000 1.019 327 N CA 1.442 54.536 53.050 0.073 0.000 0.856 327 N CB -0.329 38.285 38.487 0.212 0.000 0.993 327 N HN 0.489 nan 8.380 nan 0.000 0.426 328 K N 0.707 121.020 120.400 -0.146 0.000 2.025 328 K HA -0.101 4.217 4.320 -0.005 0.000 0.207 328 K C 1.661 178.253 176.600 -0.014 0.000 1.049 328 K CA 1.296 57.556 56.287 -0.045 0.000 0.933 328 K CB -0.057 32.450 32.500 0.011 0.000 0.714 328 K HN 0.125 nan 8.250 nan 0.000 0.438 329 D N 0.236 120.575 120.400 -0.102 0.000 2.123 329 D HA -0.134 4.503 4.640 -0.005 0.000 0.200 329 D C 1.934 178.152 176.300 -0.136 0.000 0.976 329 D CA 0.962 54.990 54.000 0.047 0.000 0.831 329 D CB 0.176 41.053 40.800 0.129 0.000 0.974 329 D HN 0.218 nan 8.370 nan 0.000 0.469 330 L N -0.054 120.945 121.223 -0.373 0.000 2.109 330 L HA 0.023 4.360 4.340 -0.005 0.000 0.207 330 L C 1.958 178.581 176.870 -0.412 0.000 1.086 330 L CA 0.990 55.473 54.840 -0.596 0.000 0.760 330 L CB -0.397 40.824 42.059 -1.397 0.000 0.910 330 L HN 0.278 nan 8.230 nan 0.000 0.437 331 G N -0.585 108.035 108.800 -0.299 0.000 2.148 331 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.254 331 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.254 331 G C -0.077 174.858 174.900 0.059 0.000 0.981 331 G CA 0.207 45.265 45.100 -0.070 0.000 0.670 331 G HN 0.366 nan 8.290 nan 0.000 0.528 332 W N 0.657 121.979 121.300 0.036 0.000 2.137 332 W HA 0.603 5.260 4.660 -0.005 0.000 0.344 332 W C 0.090 176.629 176.519 0.033 0.000 1.286 332 W CA -2.303 55.063 57.345 0.035 0.000 1.240 332 W CB 0.224 29.707 29.460 0.039 0.000 1.141 332 W HN 0.105 nan 8.180 nan 0.000 0.579 333 D N 3.923 124.494 120.400 0.285 0.000 2.412 333 D HA 0.009 4.646 4.640 -0.005 0.000 0.257 333 D C -0.994 175.383 176.300 0.128 0.000 1.217 333 D CA -1.726 52.368 54.000 0.157 0.000 0.897 333 D CB 1.186 42.036 40.800 0.083 0.000 1.132 333 D HN 0.140 nan 8.370 nan 0.000 0.493 334 P HA -0.156 nan 4.420 nan 0.000 0.222 334 P C 1.200 178.518 177.300 0.030 0.000 1.147 334 P CA 0.813 63.982 63.100 0.114 0.000 0.790 334 P CB -0.013 31.770 31.700 0.139 0.000 0.780 335 S N 0.288 115.999 115.700 0.020 0.000 2.474 335 S HA -0.113 4.355 4.470 -0.005 0.000 0.235 335 S C 1.797 176.374 174.600 -0.039 0.000 0.997 335 S CA 0.810 59.003 58.200 -0.011 0.000 0.949 335 S CB -1.488 61.709 63.200 -0.004 0.000 0.766 335 S HN 0.377 nan 8.310 nan 0.000 0.517 336 I N -1.126 119.409 120.570 -0.059 0.000 3.956 336 I HA 0.426 4.593 4.170 -0.005 0.000 0.333 336 I C -0.546 175.473 176.117 -0.164 0.000 1.302 336 I CA -0.492 60.749 61.300 -0.098 0.000 1.122 336 I CB 0.409 38.355 38.000 -0.090 0.000 1.013 336 I HN -0.011 nan 8.210 nan 0.000 0.405 337 V N 2.830 122.645 119.914 -0.167 0.000 2.394 337 V HA 0.337 4.455 4.120 -0.005 0.000 0.282 337 V C -0.035 175.999 176.094 -0.099 0.000 1.031 337 V CA -0.667 61.509 62.300 -0.207 0.000 0.881 337 V CB 0.683 32.364 31.823 -0.237 0.000 0.982 337 V HN 0.500 nan 8.190 nan 0.000 0.451 338 N N 2.665 121.317 118.700 -0.080 0.000 2.688 338 N HA -0.153 4.585 4.740 -0.005 0.000 0.258 338 N C 0.843 176.331 175.510 -0.036 0.000 1.016 338 N CA 0.779 53.812 53.050 -0.030 0.000 0.747 338 N CB -0.931 37.551 38.487 -0.009 0.000 0.895 338 N HN 0.501 nan 8.380 nan 0.000 0.543 339 V N -0.146 119.746 119.914 -0.038 0.000 2.469 339 V HA -0.203 3.915 4.120 -0.005 0.000 0.251 339 V C 1.481 177.552 176.094 -0.038 0.000 1.064 339 V CA 1.753 64.026 62.300 -0.045 0.000 1.066 339 V CB -0.084 31.712 31.823 -0.046 0.000 0.667 339 V HN 0.519 nan 8.190 nan 0.000 0.461 340 N N 0.061 118.761 118.700 0.001 0.000 2.279 340 N HA 0.333 5.070 4.740 -0.005 0.000 0.226 340 N C 0.519 176.111 175.510 0.137 0.000 1.126 340 N CA 0.914 53.975 53.050 0.018 0.000 0.846 340 N CB 0.796 39.283 38.487 0.001 0.000 1.050 340 N HN 0.527 nan 8.380 nan 0.000 0.502 341 G N -1.123 107.711 108.800 0.056 0.000 2.707 341 G HA2 0.139 4.097 3.960 -0.005 0.000 0.686 341 G HA3 0.139 4.097 3.960 -0.005 0.000 0.686 341 G C -0.235 174.697 174.900 0.054 0.000 1.315 341 G CA -0.596 44.529 45.100 0.042 0.000 0.832 341 G HN 0.468 nan 8.290 nan 0.000 0.573 342 G N -1.986 106.827 108.800 0.023 0.000 3.086 342 G HA2 0.832 4.789 3.960 -0.005 0.000 0.282 342 G HA3 0.832 4.789 3.960 -0.005 0.000 0.282 342 G C 1.165 176.095 174.900 0.049 0.000 1.343 342 G CA 1.024 46.150 45.100 0.043 0.000 0.895 342 G HN 2.055 nan 8.290 nan 0.000 0.557 343 A N -0.714 122.136 122.820 0.050 0.000 2.024 343 A HA -0.016 4.302 4.320 -0.005 0.000 0.220 343 A C 2.298 179.937 177.584 0.091 0.000 1.164 343 A CA 1.589 53.656 52.037 0.051 0.000 0.643 343 A CB -0.637 18.350 19.000 -0.022 0.000 0.806 343 A HN 0.534 nan 8.150 nan 0.000 0.451 344 I N -0.526 120.096 120.570 0.087 0.000 2.194 344 I HA -0.338 3.829 4.170 -0.005 0.000 0.246 344 I C 2.892 179.091 176.117 0.137 0.000 1.093 344 I CA 1.366 62.737 61.300 0.117 0.000 1.355 344 I CB -0.270 37.799 38.000 0.115 0.000 1.046 344 I HN 0.389 nan 8.210 nan 0.000 0.413 345 A N 0.385 123.252 122.820 0.078 0.000 1.878 345 A HA 0.025 4.343 4.320 -0.005 0.000 0.213 345 A C 2.209 179.877 177.584 0.140 0.000 1.192 345 A CA 1.009 53.065 52.037 0.032 0.000 0.619 345 A CB -0.497 18.505 19.000 0.003 0.000 0.837 345 A HN 0.336 nan 8.150 nan 0.000 0.446 346 I N -1.293 119.360 120.570 0.138 0.000 2.703 346 I HA 0.258 4.425 4.170 -0.005 0.000 0.259 346 I C 1.270 177.491 176.117 0.173 0.000 1.151 346 I CA 0.955 62.308 61.300 0.089 0.000 1.470 346 I CB -0.085 37.881 38.000 -0.058 0.000 1.112 346 I HN 0.524 nan 8.210 nan 0.000 0.437 347 G N 0.318 109.231 108.800 0.188 0.000 2.541 347 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.686 347 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.686 347 G C -0.969 173.954 174.900 0.038 0.000 1.286 347 G CA -0.725 44.369 45.100 -0.011 0.000 0.894 347 G HN 0.342 nan 8.290 nan 0.000 0.575 348 H N 1.125 120.098 119.070 -0.162 0.000 2.488 348 H HA 0.546 5.099 4.556 -0.005 0.000 0.237 348 H C -2.355 172.912 175.328 -0.102 0.000 1.395 348 H CA -1.665 54.316 56.048 -0.112 0.000 1.491 348 H CB 1.430 31.120 29.762 -0.121 0.000 1.567 348 H HN 0.413 nan 8.280 nan 0.000 0.508 349 P HA 0.076 nan 4.420 nan 0.000 0.268 349 P C 1.206 178.309 177.300 -0.328 0.000 1.541 349 P CA -0.011 62.958 63.100 -0.218 0.000 1.093 349 P CB 0.279 31.915 31.700 -0.106 0.000 1.551 350 I N 2.428 122.729 120.570 -0.449 0.000 2.093 350 I HA -0.330 3.837 4.170 -0.005 0.000 0.239 350 I C 2.496 178.463 176.117 -0.251 0.000 1.026 350 I CA 2.389 63.388 61.300 -0.501 0.000 1.295 350 I CB -1.289 36.544 38.000 -0.278 0.000 1.007 350 I HN 0.311 nan 8.210 nan 0.000 0.401 351 G N -0.382 108.326 108.800 -0.152 0.000 2.509 351 G HA2 -0.031 3.926 3.960 -0.005 0.000 0.218 351 G HA3 -0.031 3.926 3.960 -0.005 0.000 0.218 351 G C 1.661 176.509 174.900 -0.086 0.000 1.124 351 G CA 0.725 45.769 45.100 -0.094 0.000 0.776 351 G HN 0.558 nan 8.290 nan 0.000 0.547 352 A N 0.178 122.938 122.820 -0.100 0.000 2.081 352 A HA 0.300 4.617 4.320 -0.005 0.000 0.214 352 A C 2.536 180.091 177.584 -0.048 0.000 1.158 352 A CA 1.454 53.445 52.037 -0.075 0.000 0.724 352 A CB -0.208 18.743 19.000 -0.080 0.000 0.826 352 A HN 0.225 nan 8.150 nan 0.000 0.463 353 S N 0.051 115.717 115.700 -0.056 0.000 2.370 353 S HA -0.120 4.347 4.470 -0.005 0.000 0.226 353 S C 2.054 176.689 174.600 0.058 0.000 1.033 353 S CA 1.366 59.582 58.200 0.027 0.000 1.011 353 S CB -0.508 62.767 63.200 0.125 0.000 0.852 353 S HN 0.757 nan 8.310 nan 0.000 0.457 354 G N 0.822 109.650 108.800 0.046 0.000 2.422 354 G HA2 -0.054 3.904 3.960 -0.005 0.000 0.218 354 G HA3 -0.054 3.904 3.960 -0.005 0.000 0.218 354 G C 1.465 176.383 174.900 0.030 0.000 1.146 354 G CA 0.933 46.062 45.100 0.047 0.000 0.769 354 G HN 0.585 nan 8.290 nan 0.000 0.547 355 A N 0.134 122.959 122.820 0.009 0.000 1.970 355 A HA 0.162 4.480 4.320 -0.005 0.000 0.216 355 A C 2.357 179.958 177.584 0.028 0.000 1.170 355 A CA 1.339 53.380 52.037 0.007 0.000 0.645 355 A CB -0.328 18.661 19.000 -0.018 0.000 0.816 355 A HN 0.216 nan 8.150 nan 0.000 0.447 356 R N 0.859 121.374 120.500 0.024 0.000 2.080 356 R HA -0.159 4.179 4.340 -0.005 0.000 0.236 356 R C 2.079 178.411 176.300 0.053 0.000 1.137 356 R CA 2.129 58.247 56.100 0.031 0.000 0.943 356 R CB -0.766 29.542 30.300 0.013 0.000 0.846 356 R HN 0.744 nan 8.270 nan 0.000 0.431 357 I N -0.950 119.654 120.570 0.057 0.000 2.394 357 I HA -0.181 3.986 4.170 -0.005 0.000 0.251 357 I C 2.248 178.408 176.117 0.072 0.000 1.136 357 I CA 1.016 62.356 61.300 0.067 0.000 1.425 357 I CB -0.440 37.599 38.000 0.065 0.000 1.079 357 I HN 0.033 nan 8.210 nan 0.000 0.425 358 L N 2.150 123.411 121.223 0.063 0.000 2.042 358 L HA -0.213 4.125 4.340 -0.005 0.000 0.210 358 L C 2.304 179.223 176.870 0.081 0.000 1.076 358 L CA 1.911 56.785 54.840 0.057 0.000 0.749 358 L CB -1.245 40.836 42.059 0.037 0.000 0.893 358 L HN 0.319 nan 8.230 nan 0.000 0.432 359 N N -1.213 117.559 118.700 0.121 0.000 2.069 359 N HA -0.188 4.549 4.740 -0.005 0.000 0.191 359 N C 1.578 177.272 175.510 0.306 0.000 1.031 359 N CA 2.160 55.353 53.050 0.238 0.000 0.852 359 N CB -0.168 38.463 38.487 0.240 0.000 1.018 359 N HN 0.455 nan 8.380 nan 0.000 0.423 360 T N 2.157 116.842 114.554 0.218 0.000 2.746 360 T HA -0.138 4.209 4.350 -0.005 0.000 0.267 360 T C 2.020 176.831 174.700 0.184 0.000 1.039 360 T CA 0.681 62.923 62.100 0.237 0.000 1.142 360 T CB -0.373 68.615 68.868 0.200 0.000 0.866 360 T HN 0.125 nan 8.240 nan 0.000 0.444 361 L N 0.808 122.100 121.223 0.116 0.000 2.012 361 L HA -0.014 4.323 4.340 -0.005 0.000 0.210 361 L C 2.204 179.098 176.870 0.041 0.000 1.073 361 L CA 1.643 56.521 54.840 0.063 0.000 0.748 361 L CB -0.604 41.479 42.059 0.041 0.000 0.891 361 L HN 0.239 nan 8.230 nan 0.000 0.431 362 L N -1.810 119.418 121.223 0.009 0.000 2.027 362 L HA -0.202 4.135 4.340 -0.005 0.000 0.206 362 L C 2.365 179.139 176.870 -0.161 0.000 1.074 362 L CA 1.321 56.089 54.840 -0.121 0.000 0.745 362 L CB -0.530 41.376 42.059 -0.255 0.000 0.898 362 L HN 0.210 nan 8.230 nan 0.000 0.433 363 F N -0.090 119.881 119.950 0.036 0.000 2.367 363 F HA -0.133 4.391 4.527 -0.005 0.000 0.298 363 F C 2.565 178.374 175.800 0.016 0.000 1.094 363 F CA 1.006 59.024 58.000 0.031 0.000 1.409 363 F CB -0.180 38.848 39.000 0.047 0.000 1.064 363 F HN 0.054 nan 8.300 nan 0.000 0.528 364 E N 0.448 120.746 120.200 0.163 0.000 2.072 364 E HA -0.159 4.188 4.350 -0.005 0.000 0.190 364 E C 2.158 178.778 176.600 0.033 0.000 0.982 364 E CA 1.331 57.778 56.400 0.077 0.000 0.803 364 E CB -0.283 29.448 29.700 0.052 0.000 0.755 364 E HN 0.310 nan 8.360 nan 0.000 0.453 365 M N 0.350 119.960 119.600 0.016 0.000 2.073 365 M HA -0.241 4.236 4.480 -0.005 0.000 0.258 365 M C 2.422 178.717 176.300 -0.009 0.000 1.070 365 M CA 2.160 57.455 55.300 -0.008 0.000 1.103 365 M CB -0.374 32.215 32.600 -0.019 0.000 1.321 365 M HN 0.036 nan 8.290 nan 0.000 0.405 366 K N 0.306 120.698 120.400 -0.014 0.000 2.032 366 K HA -0.238 4.080 4.320 -0.005 0.000 0.209 366 K C 2.121 178.733 176.600 0.019 0.000 1.048 366 K CA 1.749 58.033 56.287 -0.005 0.000 0.927 366 K CB -0.198 32.293 32.500 -0.016 0.000 0.712 366 K HN 0.186 nan 8.250 nan 0.000 0.441 367 R N 0.816 121.340 120.500 0.040 0.000 2.083 367 R HA -0.164 4.173 4.340 -0.005 0.000 0.237 367 R C 2.255 178.560 176.300 0.007 0.000 1.137 367 R CA 2.177 58.296 56.100 0.031 0.000 0.951 367 R CB -0.123 30.197 30.300 0.034 0.000 0.851 367 R HN 0.342 nan 8.270 nan 0.000 0.434 368 R N -1.442 119.058 120.500 -0.000 0.000 2.312 368 R HA 0.199 4.536 4.340 -0.005 0.000 0.205 368 R C 0.696 176.988 176.300 -0.014 0.000 0.904 368 R CA 0.660 56.754 56.100 -0.011 0.000 1.052 368 R CB 0.368 30.657 30.300 -0.018 0.000 1.014 368 R HN 0.260 nan 8.270 nan 0.000 0.503 369 G N 0.724 109.517 108.800 -0.012 0.000 2.212 369 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.255 369 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.255 369 G C 0.090 174.975 174.900 -0.025 0.000 1.062 369 G CA -0.001 45.089 45.100 -0.016 0.000 0.815 369 G HN 0.666 nan 8.290 nan 0.000 0.497 370 A N -0.493 122.311 122.820 -0.027 0.000 2.363 370 A HA 0.743 5.061 4.320 -0.005 0.000 0.270 370 A C 1.311 178.871 177.584 -0.040 0.000 1.121 370 A CA 0.399 52.413 52.037 -0.038 0.000 0.800 370 A CB 0.393 19.370 19.000 -0.038 0.000 1.052 370 A HN 0.504 nan 8.150 nan 0.000 0.493 371 R N 1.010 121.473 120.500 -0.061 0.000 2.090 371 R HA 0.062 4.399 4.340 -0.005 0.000 0.219 371 R C -0.121 176.132 176.300 -0.078 0.000 1.100 371 R CA 0.859 56.921 56.100 -0.064 0.000 0.991 371 R CB 0.050 30.297 30.300 -0.088 0.000 0.893 371 R HN 0.615 nan 8.270 nan 0.000 0.443 372 K N 0.675 120.986 120.400 -0.147 0.000 2.413 372 K HA 0.403 4.721 4.320 -0.005 0.000 0.257 372 K C -0.711 175.855 176.600 -0.057 0.000 0.946 372 K CA -0.422 55.733 56.287 -0.221 0.000 0.823 372 K CB 2.274 34.353 32.500 -0.702 0.000 1.109 372 K HN 0.095 nan 8.250 nan 0.000 0.427 373 G N 2.149 111.023 108.800 0.122 0.000 2.533 373 G HA2 0.713 4.670 3.960 -0.005 0.000 0.304 373 G HA3 0.713 4.670 3.960 -0.005 0.000 0.304 373 G C -1.791 173.237 174.900 0.213 0.000 1.263 373 G CA -0.664 44.503 45.100 0.112 0.000 0.964 373 G HN 0.499 nan 8.290 nan 0.000 0.479 374 L N 0.732 122.027 121.223 0.121 0.000 2.436 374 L HA 0.841 5.179 4.340 -0.005 0.000 0.268 374 L C -0.292 176.615 176.870 0.061 0.000 0.974 374 L CA -0.885 54.037 54.840 0.136 0.000 0.826 374 L CB 1.994 44.177 42.059 0.207 0.000 1.291 374 L HN 0.763 nan 8.230 nan 0.000 0.406 375 A N 2.899 125.773 122.820 0.090 0.000 2.330 375 A HA 0.812 5.129 4.320 -0.005 0.000 0.327 375 A C -0.553 177.102 177.584 0.118 0.000 1.155 375 A CA -0.384 51.700 52.037 0.079 0.000 0.803 375 A CB 1.749 20.794 19.000 0.074 0.000 1.208 375 A HN 0.667 nan 8.150 nan 0.000 0.477 376 T N 1.234 115.862 114.554 0.123 0.000 2.889 376 T HA 0.642 4.989 4.350 -0.005 0.000 0.315 376 T C -1.749 173.028 174.700 0.127 0.000 1.291 376 T CA -0.302 61.888 62.100 0.150 0.000 1.028 376 T CB 0.579 69.574 68.868 0.212 0.000 1.235 376 T HN 0.592 nan 8.240 nan 0.000 0.491 377 L N 2.882 124.177 121.223 0.119 0.000 2.434 377 L HA 0.651 4.988 4.340 -0.005 0.000 0.260 377 L C 0.456 177.384 176.870 0.098 0.000 0.983 377 L CA -0.930 53.971 54.840 0.102 0.000 0.820 377 L CB 1.778 43.902 42.059 0.108 0.000 1.361 377 L HN 0.987 nan 8.230 nan 0.000 0.410 378 C N 0.809 120.158 119.300 0.081 0.000 2.563 378 C HA 0.804 5.261 4.460 -0.005 0.000 0.358 378 C C 0.067 175.118 174.990 0.101 0.000 1.336 378 C CA -0.801 58.267 59.018 0.083 0.000 2.454 378 C CB -0.083 27.700 27.740 0.071 0.000 2.448 378 C HN 0.658 nan 8.230 nan 0.000 0.670 379 I N 1.379 122.011 120.570 0.104 0.000 2.627 379 I HA 0.414 4.581 4.170 -0.005 0.000 0.288 379 I C 0.820 177.005 176.117 0.113 0.000 1.202 379 I CA -0.229 61.138 61.300 0.111 0.000 1.050 379 I CB 1.322 39.385 38.000 0.105 0.000 1.264 379 I HN 1.103 nan 8.210 nan 0.000 0.429 380 G N 3.016 111.886 108.800 0.117 0.000 2.368 380 G HA2 0.320 4.277 3.960 -0.005 0.000 0.233 380 G HA3 0.320 4.277 3.960 -0.005 0.000 0.233 380 G C 1.050 176.035 174.900 0.141 0.000 1.267 380 G CA 0.796 45.967 45.100 0.118 0.000 0.873 380 G HN 1.320 nan 8.290 nan 0.000 0.539 381 G N 0.120 109.035 108.800 0.192 0.000 2.179 381 G HA2 0.251 4.208 3.960 -0.005 0.000 0.260 381 G HA3 0.251 4.208 3.960 -0.005 0.000 0.260 381 G C 1.211 176.224 174.900 0.187 0.000 0.977 381 G CA 0.888 46.162 45.100 0.290 0.000 0.641 381 G HN 2.844 nan 8.290 nan 0.000 0.533 382 G N -1.004 107.877 108.800 0.135 0.000 2.956 382 G HA2 0.185 4.142 3.960 -0.005 0.000 0.263 382 G HA3 0.185 4.142 3.960 -0.005 0.000 0.263 382 G C -0.212 174.731 174.900 0.072 0.000 1.090 382 G CA 0.749 45.902 45.100 0.089 0.000 1.185 382 G HN 1.253 nan 8.290 nan 0.000 0.566 383 M N -0.740 118.908 119.600 0.080 0.000 2.813 383 M HA 0.729 5.207 4.480 -0.005 0.000 0.270 383 M C 0.303 176.651 176.300 0.080 0.000 1.267 383 M CA -0.334 55.011 55.300 0.076 0.000 0.822 383 M CB 2.390 35.043 32.600 0.088 0.000 1.671 383 M HN 0.826 nan 8.290 nan 0.000 0.468 384 G N 0.097 108.946 108.800 0.081 0.000 2.642 384 G HA2 0.733 4.691 3.960 -0.005 0.000 0.293 384 G HA3 0.733 4.691 3.960 -0.005 0.000 0.293 384 G C -2.289 172.679 174.900 0.115 0.000 1.341 384 G CA -0.641 44.514 45.100 0.091 0.000 0.916 384 G HN 0.574 nan 8.290 nan 0.000 0.474 385 V N -0.372 119.622 119.914 0.133 0.000 2.841 385 V HA 0.914 5.031 4.120 -0.005 0.000 0.310 385 V C -0.690 175.507 176.094 0.172 0.000 1.090 385 V CA -0.049 62.359 62.300 0.180 0.000 0.930 385 V CB 1.689 33.630 31.823 0.196 0.000 1.014 385 V HN 1.792 nan 8.190 nan 0.000 0.425 386 A N 6.701 129.639 122.820 0.197 0.000 2.539 386 A HA 0.941 5.258 4.320 -0.005 0.000 0.296 386 A C -1.121 176.589 177.584 0.209 0.000 1.073 386 A CA -0.631 51.513 52.037 0.178 0.000 0.700 386 A CB 2.100 21.193 19.000 0.155 0.000 1.296 386 A HN 1.259 nan 8.150 nan 0.000 0.405 387 M N 1.484 121.189 119.600 0.175 0.000 2.386 387 M HA 0.546 5.023 4.480 -0.005 0.000 0.293 387 M C -1.773 174.598 176.300 0.119 0.000 1.120 387 M CA -0.276 55.126 55.300 0.170 0.000 0.909 387 M CB 1.600 34.291 32.600 0.152 0.000 1.661 387 M HN 0.722 nan 8.290 nan 0.000 0.452 388 C N 4.966 124.300 119.300 0.057 0.000 2.341 388 C HA 0.748 5.206 4.460 -0.005 0.000 0.338 388 C C -0.482 174.544 174.990 0.061 0.000 1.257 388 C CA -0.804 58.228 59.018 0.023 0.000 1.883 388 C CB 0.606 28.150 27.740 -0.328 0.000 2.334 388 C HN 0.627 nan 8.230 nan 0.000 0.524 389 I N 2.526 123.220 120.570 0.207 0.000 2.533 389 I HA 0.470 4.637 4.170 -0.005 0.000 0.290 389 I C -0.145 176.159 176.117 0.311 0.000 1.056 389 I CA -0.333 61.077 61.300 0.183 0.000 1.057 389 I CB 1.499 39.566 38.000 0.112 0.000 1.240 389 I HN 0.756 nan 8.210 nan 0.000 0.423 390 E N 3.140 123.495 120.200 0.259 0.000 2.227 390 E HA 0.506 4.853 4.350 -0.005 0.000 0.268 390 E C -0.389 176.277 176.600 0.109 0.000 0.907 390 E CA -0.509 56.031 56.400 0.233 0.000 0.786 390 E CB 1.802 31.689 29.700 0.312 0.000 1.191 390 E HN 0.661 nan 8.360 nan 0.000 0.411 391 S N 3.991 119.727 115.700 0.060 0.000 2.580 391 S HA 0.256 4.723 4.470 -0.005 0.000 0.274 391 S C 0.406 175.023 174.600 0.028 0.000 1.329 391 S CA -0.845 57.370 58.200 0.025 0.000 1.036 391 S CB 0.491 63.693 63.200 0.002 0.000 0.919 391 S HN 0.394 nan 8.310 nan 0.000 0.515 392 L N 0.000 121.233 121.223 0.016 0.000 2.949 392 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 392 L CA 0.000 54.850 54.840 0.016 0.000 0.813 392 L CB 0.000 42.066 42.059 0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502