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 2wkv_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EADEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.607 174.600 0.012 0.000 1.055 4 S CA 0.000 58.209 58.200 0.015 0.000 1.107 4 S CB 0.000 63.210 63.200 0.017 0.000 0.593 5 I N 3.411 123.988 120.570 0.012 0.000 2.336 5 I HA 0.524 4.707 4.170 0.021 0.000 0.292 5 I C -0.214 175.905 176.117 0.004 0.000 0.991 5 I CA -0.558 60.746 61.300 0.006 0.000 1.227 5 I CB 1.478 39.479 38.000 0.001 0.000 1.366 5 I HN 0.331 nan 8.210 nan 0.000 0.466 6 V N 4.533 124.447 119.914 -0.001 0.000 3.019 6 V HA 0.642 4.775 4.120 0.021 0.000 0.317 6 V C -0.185 175.899 176.094 -0.016 0.000 1.094 6 V CA -0.855 61.442 62.300 -0.005 0.000 1.000 6 V CB 1.954 33.776 31.823 -0.002 0.000 1.060 6 V HN 0.467 nan 8.190 nan 0.000 0.443 7 I N 2.811 123.366 120.570 -0.025 0.000 2.291 7 I HA 0.438 4.620 4.170 0.021 0.000 0.290 7 I C 1.444 177.535 176.117 -0.043 0.000 1.050 7 I CA -0.071 61.205 61.300 -0.039 0.000 1.245 7 I CB 1.406 39.373 38.000 -0.055 0.000 1.405 7 I HN 0.900 nan 8.210 nan 0.000 0.478 8 A N 4.847 127.649 122.820 -0.030 0.000 2.014 8 A HA 0.043 4.376 4.320 0.021 0.000 0.218 8 A C 0.890 178.459 177.584 -0.024 0.000 1.163 8 A CA 1.263 53.287 52.037 -0.022 0.000 0.652 8 A CB -0.155 18.839 19.000 -0.010 0.000 0.808 8 A HN 0.744 nan 8.150 nan 0.000 0.449 9 S N -4.060 111.622 115.700 -0.030 0.000 2.633 9 S HA 0.674 5.156 4.470 0.021 0.000 0.271 9 S C -0.790 173.808 174.600 -0.005 0.000 1.112 9 S CA -0.243 57.950 58.200 -0.012 0.000 0.828 9 S CB 0.682 63.901 63.200 0.031 0.000 1.086 9 S HN 1.752 nan 8.310 nan 0.000 0.461 10 A N 0.201 123.057 122.820 0.059 0.000 2.609 10 A HA 1.074 5.406 4.320 0.021 0.000 0.291 10 A C -0.738 177.002 177.584 0.260 0.000 1.096 10 A CA -0.504 51.596 52.037 0.105 0.000 0.684 10 A CB 0.941 19.950 19.000 0.016 0.000 1.282 10 A HN 2.543 nan 8.150 nan 0.000 0.412 11 A N 0.473 123.407 122.820 0.189 0.000 2.594 11 A HA 0.812 5.145 4.320 0.021 0.000 0.296 11 A C -0.783 176.853 177.584 0.088 0.000 1.056 11 A CA -0.110 52.017 52.037 0.150 0.000 0.693 11 A CB 1.125 20.182 19.000 0.095 0.000 1.278 11 A HN 1.979 nan 8.150 nan 0.000 0.408 12 R N -0.158 120.379 120.500 0.063 0.000 2.740 12 R HA 0.810 5.163 4.340 0.021 0.000 0.273 12 R C -0.278 176.034 176.300 0.020 0.000 0.998 12 R CA -0.046 56.070 56.100 0.026 0.000 0.900 12 R CB 1.290 31.603 30.300 0.022 0.000 1.223 12 R HN 0.937 nan 8.270 nan 0.000 0.466 13 T N -0.467 114.090 114.554 0.006 0.000 2.828 13 T HA 0.505 4.867 4.350 0.021 0.000 0.290 13 T C 0.855 175.595 174.700 0.067 0.000 1.019 13 T CA -0.322 61.803 62.100 0.041 0.000 1.031 13 T CB 0.950 69.795 68.868 -0.039 0.000 1.001 13 T HN 0.799 nan 8.240 nan 0.000 0.531 14 A N 1.358 124.254 122.820 0.127 0.000 2.587 14 A HA 0.377 4.710 4.320 0.021 0.000 0.233 14 A C 0.440 178.098 177.584 0.123 0.000 1.049 14 A CA -0.492 51.600 52.037 0.092 0.000 0.754 14 A CB -0.362 18.704 19.000 0.109 0.000 0.977 14 A HN 0.854 nan 8.150 nan 0.000 0.509 15 V N 3.010 122.931 119.914 0.012 0.000 2.432 15 V HA 0.460 4.593 4.120 0.021 0.000 0.271 15 V C 1.173 177.243 176.094 -0.040 0.000 1.046 15 V CA 0.417 62.720 62.300 0.006 0.000 0.945 15 V CB 0.822 32.608 31.823 -0.061 0.000 0.992 15 V HN 1.113 nan 8.190 nan 0.000 0.471 16 G N 3.561 112.329 108.800 -0.053 0.000 2.425 16 G HA2 0.452 4.425 3.960 0.021 0.000 0.302 16 G HA3 0.452 4.425 3.960 0.021 0.000 0.302 16 G C -0.047 174.783 174.900 -0.117 0.000 1.159 16 G CA -0.327 44.624 45.100 -0.249 0.000 0.865 16 G HN 0.637 nan 8.290 nan 0.000 0.515 17 S N -0.050 115.597 115.700 -0.088 0.000 2.592 17 S HA 0.248 4.730 4.470 0.021 0.000 0.271 17 S C -0.051 174.590 174.600 0.068 0.000 1.326 17 S CA -0.407 57.809 58.200 0.027 0.000 1.024 17 S CB 0.648 63.925 63.200 0.128 0.000 0.921 17 S HN 0.407 nan 8.310 nan 0.000 0.527 18 F N 3.713 123.628 119.950 -0.057 0.000 2.612 18 F HA -0.025 4.514 4.527 0.019 0.000 0.389 18 F C 1.168 176.961 175.800 -0.011 0.000 1.055 18 F CA -0.090 57.892 58.000 -0.031 0.000 1.232 18 F CB -0.605 38.387 39.000 -0.014 0.000 1.044 18 F HN 0.629 nan 8.300 nan 0.000 0.560 19 N N 2.710 121.155 118.700 -0.424 0.000 2.710 19 N HA -0.216 4.537 4.740 0.021 0.000 0.249 19 N C 0.462 175.881 175.510 -0.151 0.000 1.059 19 N CA 0.915 53.765 53.050 -0.333 0.000 0.720 19 N CB -1.306 36.929 38.487 -0.421 0.000 0.983 19 N HN 0.809 nan 8.380 nan 0.000 0.544 20 G N -0.148 108.586 108.800 -0.111 0.000 3.434 20 G HA2 0.548 4.521 3.960 0.021 0.000 0.192 20 G HA3 0.548 4.521 3.960 0.021 0.000 0.192 20 G C 1.168 175.977 174.900 -0.152 0.000 1.704 20 G CA 0.510 45.544 45.100 -0.109 0.000 0.936 20 G HN 0.291 nan 8.290 nan 0.000 0.623 21 A N -0.492 122.159 122.820 -0.282 0.000 1.948 21 A HA 0.045 4.377 4.320 0.021 0.000 0.220 21 A C 1.453 178.892 177.584 -0.241 0.000 1.177 21 A CA 1.594 53.400 52.037 -0.386 0.000 0.636 21 A CB -0.516 18.036 19.000 -0.746 0.000 0.815 21 A HN 0.363 nan 8.150 nan 0.000 0.449 22 F N -1.035 118.876 119.950 -0.065 0.000 2.850 22 F HA 0.527 5.069 4.527 0.026 0.000 0.306 22 F C 1.818 177.562 175.800 -0.093 0.000 1.162 22 F CA -0.890 57.047 58.000 -0.104 0.000 1.327 22 F CB -0.879 38.007 39.000 -0.191 0.000 0.953 22 F HN 0.203 nan 8.300 nan 0.000 0.507 23 A N 0.406 123.249 122.820 0.039 0.000 2.076 23 A HA -0.169 4.164 4.320 0.021 0.000 0.220 23 A C 1.716 179.292 177.584 -0.014 0.000 1.160 23 A CA 1.724 53.740 52.037 -0.034 0.000 0.653 23 A CB -0.358 18.596 19.000 -0.077 0.000 0.801 23 A HN 0.407 nan 8.150 nan 0.000 0.455 24 N N -0.938 117.778 118.700 0.027 0.000 2.197 24 N HA 0.055 4.807 4.740 0.021 0.000 0.228 24 N C -0.763 174.760 175.510 0.022 0.000 1.212 24 N CA 0.127 53.190 53.050 0.021 0.000 0.883 24 N CB 0.799 39.301 38.487 0.026 0.000 1.107 24 N HN 0.163 nan 8.380 nan 0.000 0.519 25 T N 3.268 117.832 114.554 0.017 0.000 2.753 25 T HA 0.324 4.686 4.350 0.021 0.000 0.297 25 T C -2.511 172.110 174.700 -0.132 0.000 0.981 25 T CA -1.270 60.795 62.100 -0.059 0.000 0.956 25 T CB 1.851 70.629 68.868 -0.151 0.000 0.936 25 T HN -0.036 nan 8.240 nan 0.000 0.463 26 P HA 0.170 nan 4.420 nan 0.000 0.267 26 P C 0.680 177.840 177.300 -0.234 0.000 1.200 26 P CA -0.232 62.782 63.100 -0.145 0.000 0.772 26 P CB 0.508 32.115 31.700 -0.154 0.000 0.855 27 A N 3.307 126.052 122.820 -0.125 0.000 1.917 27 A HA -0.259 4.074 4.320 0.021 0.000 0.219 27 A C 1.981 179.480 177.584 -0.141 0.000 1.182 27 A CA 1.954 53.912 52.037 -0.131 0.000 0.633 27 A CB -1.792 17.179 19.000 -0.048 0.000 0.819 27 A HN 0.819 nan 8.150 nan 0.000 0.448 28 H N -0.942 118.090 119.070 -0.065 0.000 2.456 28 H HA -0.030 4.536 4.556 0.017 0.000 0.296 28 H C 1.544 176.853 175.328 -0.031 0.000 1.079 28 H CA 1.400 57.421 56.048 -0.045 0.000 1.322 28 H CB -0.376 29.371 29.762 -0.024 0.000 1.388 28 H HN 0.645 nan 8.280 nan 0.000 0.538 29 E N 0.960 120.829 120.200 -0.552 0.000 2.072 29 E HA -0.067 4.296 4.350 0.021 0.000 0.191 29 E C 2.637 179.219 176.600 -0.030 0.000 0.985 29 E CA 1.000 57.260 56.400 -0.234 0.000 0.801 29 E CB 0.103 29.693 29.700 -0.183 0.000 0.750 29 E HN 0.444 nan 8.360 nan 0.000 0.452 30 L N 0.280 121.314 121.223 -0.316 0.000 2.046 30 L HA -0.110 4.243 4.340 0.021 0.000 0.208 30 L C 2.623 179.405 176.870 -0.146 0.000 1.077 30 L CA 1.250 55.839 54.840 -0.418 0.000 0.747 30 L CB -0.822 40.856 42.059 -0.636 0.000 0.896 30 L HN 0.213 nan 8.230 nan 0.000 0.432 31 G N -0.144 108.591 108.800 -0.107 0.000 2.440 31 G HA2 -0.265 3.707 3.960 0.021 0.000 0.218 31 G HA3 -0.265 3.707 3.960 0.021 0.000 0.218 31 G C 1.802 176.701 174.900 -0.002 0.000 1.154 31 G CA 0.925 45.998 45.100 -0.044 0.000 0.767 31 G HN 0.464 nan 8.290 nan 0.000 0.552 32 A N 0.382 123.221 122.820 0.032 0.000 1.865 32 A HA -0.078 4.255 4.320 0.021 0.000 0.217 32 A C 2.535 180.143 177.584 0.041 0.000 1.191 32 A CA 2.625 54.690 52.037 0.047 0.000 0.623 32 A CB -1.182 17.861 19.000 0.072 0.000 0.826 32 A HN 0.304 nan 8.150 nan 0.000 0.444 33 T N -0.569 114.029 114.554 0.074 0.000 2.737 33 T HA -0.132 4.231 4.350 0.021 0.000 0.269 33 T C 1.778 176.506 174.700 0.047 0.000 1.040 33 T CA 1.638 63.783 62.100 0.075 0.000 1.142 33 T CB -0.363 68.620 68.868 0.192 0.000 0.861 33 T HN 0.146 nan 8.240 nan 0.000 0.456 34 V N 0.690 120.623 119.914 0.031 0.000 2.591 34 V HA -0.001 4.132 4.120 0.021 0.000 0.249 34 V C 2.241 178.342 176.094 0.011 0.000 1.053 34 V CA 0.941 63.251 62.300 0.018 0.000 1.068 34 V CB -0.428 31.392 31.823 -0.005 0.000 0.689 34 V HN 0.483 nan 8.190 nan 0.000 0.462 35 I N -0.476 120.097 120.570 0.005 0.000 2.202 35 I HA -0.209 3.974 4.170 0.021 0.000 0.242 35 I C 2.611 178.733 176.117 0.007 0.000 1.091 35 I CA 1.485 62.785 61.300 -0.000 0.000 1.368 35 I CB -0.456 37.541 38.000 -0.004 0.000 1.058 35 I HN 0.212 nan 8.210 nan 0.000 0.410 36 S N 0.724 116.430 115.700 0.011 0.000 2.365 36 S HA -0.262 4.220 4.470 0.021 0.000 0.225 36 S C 2.261 176.870 174.600 0.015 0.000 1.039 36 S CA 1.610 59.816 58.200 0.010 0.000 1.033 36 S CB -0.473 62.731 63.200 0.006 0.000 0.887 36 S HN 0.557 nan 8.310 nan 0.000 0.447 37 A N 1.343 124.176 122.820 0.022 0.000 1.883 37 A HA -0.118 4.215 4.320 0.021 0.000 0.217 37 A C 2.472 180.079 177.584 0.038 0.000 1.186 37 A CA 2.056 54.111 52.037 0.031 0.000 0.624 37 A CB -1.198 17.825 19.000 0.038 0.000 0.822 37 A HN 0.593 nan 8.150 nan 0.000 0.444 38 V N -2.551 117.384 119.914 0.035 0.000 2.358 38 V HA -0.172 3.960 4.120 0.021 0.000 0.246 38 V C 2.210 178.319 176.094 0.026 0.000 1.047 38 V CA 1.725 64.046 62.300 0.036 0.000 1.035 38 V CB -1.084 30.753 31.823 0.022 0.000 0.658 38 V HN 0.256 nan 8.190 nan 0.000 0.452 39 L N 0.672 121.905 121.223 0.016 0.000 1.971 39 L HA -0.145 4.208 4.340 0.021 0.000 0.215 39 L C 2.831 179.711 176.870 0.016 0.000 1.072 39 L CA 2.394 57.242 54.840 0.012 0.000 0.758 39 L CB -1.602 40.461 42.059 0.008 0.000 0.889 39 L HN 0.529 nan 8.230 nan 0.000 0.433 40 E N -0.107 120.104 120.200 0.018 0.000 2.085 40 E HA -0.233 4.129 4.350 0.021 0.000 0.194 40 E C 2.374 178.990 176.600 0.026 0.000 0.994 40 E CA 1.261 57.672 56.400 0.019 0.000 0.801 40 E CB 0.055 29.765 29.700 0.016 0.000 0.743 40 E HN 0.399 nan 8.360 nan 0.000 0.453 41 R N -0.299 120.224 120.500 0.038 0.000 2.092 41 R HA -0.042 4.310 4.340 0.021 0.000 0.231 41 R C 2.271 178.597 176.300 0.043 0.000 1.119 41 R CA 1.258 57.389 56.100 0.052 0.000 0.970 41 R CB -0.185 30.166 30.300 0.084 0.000 0.864 41 R HN 0.116 nan 8.270 nan 0.000 0.440 42 A N -0.498 122.341 122.820 0.032 0.000 2.169 42 A HA 0.204 4.536 4.320 0.021 0.000 0.212 42 A C 1.489 179.083 177.584 0.017 0.000 1.153 42 A CA 0.819 52.869 52.037 0.022 0.000 0.756 42 A CB -0.034 18.974 19.000 0.014 0.000 0.813 42 A HN 0.442 nan 8.150 nan 0.000 0.471 43 G N -1.491 107.319 108.800 0.017 0.000 2.143 43 G HA2 -0.198 3.774 3.960 0.021 0.000 0.249 43 G HA3 -0.198 3.774 3.960 0.021 0.000 0.249 43 G C 0.177 175.083 174.900 0.010 0.000 0.981 43 G CA 0.232 45.340 45.100 0.013 0.000 0.665 43 G HN 0.776 nan 8.290 nan 0.000 0.528 44 V N 0.896 120.816 119.914 0.009 0.000 2.607 44 V HA 0.722 4.854 4.120 0.021 0.000 0.289 44 V C 0.959 177.056 176.094 0.006 0.000 1.053 44 V CA -0.139 62.165 62.300 0.007 0.000 0.996 44 V CB 1.543 33.369 31.823 0.005 0.000 0.995 44 V HN 1.041 nan 8.190 nan 0.000 0.476 45 A N 3.519 126.342 122.820 0.005 0.000 2.316 45 A HA 0.680 5.013 4.320 0.021 0.000 0.284 45 A C 1.439 179.025 177.584 0.003 0.000 1.115 45 A CA 0.195 52.235 52.037 0.004 0.000 0.812 45 A CB 0.780 19.782 19.000 0.004 0.000 1.064 45 A HN 1.303 nan 8.150 nan 0.000 0.489 46 A N 2.316 125.138 122.820 0.003 0.000 1.927 46 A HA -0.080 4.253 4.320 0.021 0.000 0.220 46 A C 2.173 179.759 177.584 0.003 0.000 1.185 46 A CA 2.495 54.533 52.037 0.003 0.000 0.639 46 A CB -1.307 17.695 19.000 0.003 0.000 0.820 46 A HN 1.618 nan 8.150 nan 0.000 0.451 47 G N -0.740 108.062 108.800 0.003 0.000 2.527 47 G HA2 -0.131 3.841 3.960 0.021 0.000 0.219 47 G HA3 -0.131 3.841 3.960 0.021 0.000 0.219 47 G C 1.133 176.036 174.900 0.005 0.000 1.117 47 G CA 0.908 46.010 45.100 0.004 0.000 0.759 47 G HN 0.756 nan 8.290 nan 0.000 0.556 48 E N -0.354 119.849 120.200 0.004 0.000 2.474 48 E HA 0.156 4.519 4.350 0.021 0.000 0.195 48 E C 0.069 176.672 176.600 0.004 0.000 1.039 48 E CA -0.409 55.993 56.400 0.004 0.000 0.881 48 E CB 0.849 30.552 29.700 0.004 0.000 0.970 48 E HN 0.189 nan 8.360 nan 0.000 0.486 49 V N 2.105 122.021 119.914 0.003 0.000 2.614 49 V HA -0.008 4.124 4.120 0.021 0.000 0.291 49 V C 0.810 176.909 176.094 0.008 0.000 1.049 49 V CA 0.317 62.618 62.300 0.002 0.000 1.038 49 V CB 1.120 32.941 31.823 -0.003 0.000 0.980 49 V HN 0.206 nan 8.190 nan 0.000 0.481 50 N N 2.558 121.265 118.700 0.011 0.000 2.439 50 N HA 0.136 4.888 4.740 0.021 0.000 0.176 50 N C 0.296 175.826 175.510 0.033 0.000 1.029 50 N CA 0.158 53.221 53.050 0.021 0.000 0.886 50 N CB 0.662 39.164 38.487 0.024 0.000 1.057 50 N HN 0.792 nan 8.380 nan 0.000 0.437 51 E N 0.128 120.342 120.200 0.024 0.000 2.375 51 E HA 0.311 4.674 4.350 0.021 0.000 0.280 51 E C -1.932 174.649 176.600 -0.033 0.000 0.972 51 E CA -0.472 55.948 56.400 0.033 0.000 0.782 51 E CB 2.132 31.893 29.700 0.102 0.000 1.229 51 E HN -0.264 nan 8.360 nan 0.000 0.439 52 V N 4.855 124.726 119.914 -0.072 0.000 2.409 52 V HA 0.474 4.607 4.120 0.021 0.000 0.291 52 V C -0.320 175.574 176.094 -0.332 0.000 1.020 52 V CA -0.522 61.689 62.300 -0.148 0.000 0.848 52 V CB 1.294 33.059 31.823 -0.096 0.000 0.990 52 V HN 0.516 nan 8.190 nan 0.000 0.430 53 I N 6.367 126.677 120.570 -0.433 0.000 2.382 53 I HA 0.490 4.673 4.170 0.021 0.000 0.285 53 I C -0.777 175.061 176.117 -0.465 0.000 1.007 53 I CA -0.315 60.536 61.300 -0.748 0.000 1.142 53 I CB 1.404 38.859 38.000 -0.909 0.000 1.289 53 I HN 0.326 nan 8.210 nan 0.000 0.453 54 L N 5.783 126.771 121.223 -0.392 0.000 2.343 54 L HA 0.539 4.891 4.340 0.021 0.000 0.278 54 L C 0.731 177.493 176.870 -0.180 0.000 0.996 54 L CA -0.645 54.059 54.840 -0.227 0.000 0.831 54 L CB 1.813 43.785 42.059 -0.145 0.000 1.232 54 L HN 0.690 nan 8.230 nan 0.000 0.413 55 G N 2.368 111.078 108.800 -0.151 0.000 2.353 55 G HA2 0.275 4.248 3.960 0.021 0.000 0.239 55 G HA3 0.275 4.248 3.960 0.021 0.000 0.239 55 G C -0.619 174.244 174.900 -0.062 0.000 1.295 55 G CA 0.133 45.178 45.100 -0.091 0.000 0.884 55 G HN 0.656 nan 8.290 nan 0.000 0.537 56 Q N 1.355 121.136 119.800 -0.032 0.000 2.429 56 Q HA 0.240 4.593 4.340 0.021 0.000 0.247 56 Q C -0.577 175.422 176.000 -0.002 0.000 0.915 56 Q CA -0.712 55.079 55.803 -0.019 0.000 0.971 56 Q CB 1.737 30.465 28.738 -0.016 0.000 1.468 56 Q HN 0.311 nan 8.270 nan 0.000 0.439 57 V N 4.094 124.008 119.914 -0.001 0.000 3.307 57 V HA 0.152 4.284 4.120 0.021 0.000 0.253 57 V C 0.453 176.551 176.094 0.007 0.000 1.149 57 V CA 0.663 62.966 62.300 0.006 0.000 1.112 57 V CB 0.395 32.221 31.823 0.006 0.000 0.777 57 V HN 0.665 nan 8.190 nan 0.000 0.464 58 L N 2.099 123.327 121.223 0.008 0.000 2.594 58 L HA 0.335 4.688 4.340 0.021 0.000 0.245 58 L C -1.882 174.998 176.870 0.018 0.000 1.460 58 L CA -0.657 54.190 54.840 0.012 0.000 0.865 58 L CB 1.468 43.536 42.059 0.015 0.000 1.131 58 L HN 0.114 nan 8.230 nan 0.000 0.506 59 P HA 0.059 nan 4.420 nan 0.000 0.257 59 P C 0.741 178.058 177.300 0.029 0.000 1.241 59 P CA 0.083 63.199 63.100 0.026 0.000 0.816 59 P CB 0.483 32.198 31.700 0.025 0.000 1.150 60 A N 0.917 123.752 122.820 0.025 0.000 2.592 60 A HA 0.299 4.632 4.320 0.021 0.000 0.250 60 A C 1.603 179.207 177.584 0.034 0.000 1.017 60 A CA 1.120 53.174 52.037 0.028 0.000 0.794 60 A CB -1.384 17.631 19.000 0.026 0.000 0.917 60 A HN 0.445 nan 8.150 nan 0.000 0.515 61 G N 1.627 110.448 108.800 0.035 0.000 2.217 61 G HA2 -0.290 3.682 3.960 0.021 0.000 0.246 61 G HA3 -0.290 3.682 3.960 0.021 0.000 0.246 61 G C 0.799 175.723 174.900 0.041 0.000 0.990 61 G CA 0.864 45.987 45.100 0.039 0.000 0.627 61 G HN 0.917 nan 8.290 nan 0.000 0.522 62 E N 0.375 120.601 120.200 0.044 0.000 2.371 62 E HA 0.417 4.779 4.350 0.021 0.000 0.194 62 E C 1.380 177.997 176.600 0.028 0.000 1.012 62 E CA 1.294 57.729 56.400 0.058 0.000 0.860 62 E CB -0.010 29.739 29.700 0.081 0.000 0.811 62 E HN 1.759 nan 8.360 nan 0.000 0.502 63 G N 0.428 109.236 108.800 0.013 0.000 2.525 63 G HA2 -0.222 3.750 3.960 0.021 0.000 0.685 63 G HA3 -0.222 3.750 3.960 0.021 0.000 0.685 63 G C -1.105 173.787 174.900 -0.014 0.000 1.290 63 G CA -0.603 44.494 45.100 -0.006 0.000 0.915 63 G HN 0.182 nan 8.290 nan 0.000 0.548 64 Q N 0.409 120.198 119.800 -0.018 0.000 2.262 64 Q HA 0.156 4.508 4.340 0.021 0.000 0.298 64 Q C 0.943 176.932 176.000 -0.019 0.000 1.083 64 Q CA 0.879 56.675 55.803 -0.012 0.000 0.962 64 Q CB 0.089 28.820 28.738 -0.012 0.000 1.104 64 Q HN 0.897 nan 8.270 nan 0.000 0.376 65 N N 3.691 122.392 118.700 0.002 0.000 2.607 65 N HA -0.165 4.588 4.740 0.021 0.000 0.285 65 N C -2.358 173.142 175.510 -0.016 0.000 1.151 65 N CA 0.007 53.064 53.050 0.013 0.000 0.749 65 N CB -0.065 38.441 38.487 0.031 0.000 0.923 65 N HN 0.387 nan 8.380 nan 0.000 0.552 66 P HA -0.128 nan 4.420 nan 0.000 0.219 66 P C 1.201 178.489 177.300 -0.021 0.000 1.146 66 P CA 1.956 65.034 63.100 -0.036 0.000 0.808 66 P CB -0.027 31.689 31.700 0.026 0.000 0.779 67 A N 0.239 123.052 122.820 -0.012 0.000 1.873 67 A HA -0.289 4.044 4.320 0.021 0.000 0.218 67 A C 2.436 180.005 177.584 -0.024 0.000 1.193 67 A CA 2.467 54.486 52.037 -0.030 0.000 0.629 67 A CB -1.297 17.672 19.000 -0.052 0.000 0.826 67 A HN 0.035 nan 8.150 nan 0.000 0.447 68 R N -0.128 120.365 120.500 -0.012 0.000 2.091 68 R HA -0.159 4.193 4.340 0.021 0.000 0.238 68 R C 2.298 178.574 176.300 -0.039 0.000 1.136 68 R CA 2.219 58.312 56.100 -0.013 0.000 0.959 68 R CB -0.667 29.632 30.300 -0.000 0.000 0.856 68 R HN 0.728 nan 8.270 nan 0.000 0.437 69 Q N -0.768 118.978 119.800 -0.090 0.000 2.096 69 Q HA -0.139 4.213 4.340 0.021 0.000 0.204 69 Q C 2.105 178.076 176.000 -0.049 0.000 0.982 69 Q CA 1.828 57.528 55.803 -0.171 0.000 0.850 69 Q CB -0.251 28.194 28.738 -0.489 0.000 0.901 69 Q HN 0.496 nan 8.270 nan 0.000 0.422 70 A N 0.944 123.779 122.820 0.024 0.000 1.902 70 A HA -0.119 4.213 4.320 0.021 0.000 0.217 70 A C 2.263 179.872 177.584 0.041 0.000 1.181 70 A CA 1.610 53.701 52.037 0.090 0.000 0.623 70 A CB -0.701 18.338 19.000 0.065 0.000 0.818 70 A HN 0.407 nan 8.150 nan 0.000 0.443 71 A N -1.038 121.787 122.820 0.009 0.000 1.929 71 A HA -0.038 4.294 4.320 0.021 0.000 0.216 71 A C 2.173 179.761 177.584 0.007 0.000 1.176 71 A CA 1.755 53.793 52.037 0.002 0.000 0.628 71 A CB -0.417 18.578 19.000 -0.008 0.000 0.816 71 A HN 0.421 nan 8.150 nan 0.000 0.444 72 M N -0.477 119.126 119.600 0.005 0.000 2.156 72 M HA -0.072 4.420 4.480 0.021 0.000 0.264 72 M C 2.093 178.402 176.300 0.016 0.000 1.067 72 M CA 1.772 57.075 55.300 0.005 0.000 1.131 72 M CB -1.058 31.539 32.600 -0.006 0.000 1.368 72 M HN 0.537 nan 8.290 nan 0.000 0.416 73 K N 0.506 120.926 120.400 0.034 0.000 2.147 73 K HA -0.069 4.264 4.320 0.021 0.000 0.205 73 K C 1.583 178.202 176.600 0.032 0.000 1.049 73 K CA 1.451 57.768 56.287 0.049 0.000 0.936 73 K CB 0.014 32.578 32.500 0.106 0.000 0.722 73 K HN 0.250 nan 8.250 nan 0.000 0.446 74 A N -0.176 122.660 122.820 0.026 0.000 2.251 74 A HA 0.245 4.578 4.320 0.021 0.000 0.209 74 A C 1.213 178.802 177.584 0.008 0.000 1.187 74 A CA 0.612 52.658 52.037 0.015 0.000 0.823 74 A CB -0.316 18.692 19.000 0.014 0.000 0.846 74 A HN 0.527 nan 8.150 nan 0.000 0.486 75 G N -1.154 107.651 108.800 0.009 0.000 2.143 75 G HA2 -0.210 3.762 3.960 0.021 0.000 0.249 75 G HA3 -0.210 3.762 3.960 0.021 0.000 0.249 75 G C 0.222 175.124 174.900 0.004 0.000 0.981 75 G CA 0.125 45.228 45.100 0.005 0.000 0.665 75 G HN 0.764 nan 8.290 nan 0.000 0.528 76 V N 2.944 122.861 119.914 0.004 0.000 2.599 76 V HA 0.288 4.421 4.120 0.021 0.000 0.300 76 V C -0.538 175.559 176.094 0.005 0.000 1.034 76 V CA -0.471 61.831 62.300 0.003 0.000 1.115 76 V CB 0.861 32.685 31.823 0.001 0.000 0.934 76 V HN 0.334 nan 8.190 nan 0.000 0.485 77 P HA 0.082 nan 4.420 nan 0.000 0.272 77 P C 0.313 177.617 177.300 0.007 0.000 1.240 77 P CA -0.410 62.693 63.100 0.006 0.000 0.791 77 P CB 0.536 32.239 31.700 0.006 0.000 0.978 78 Q N 0.097 119.901 119.800 0.006 0.000 2.436 78 Q HA -0.139 4.214 4.340 0.021 0.000 0.209 78 Q C 0.754 176.760 176.000 0.010 0.000 0.965 78 Q CA 1.423 57.230 55.803 0.007 0.000 0.910 78 Q CB -0.324 28.417 28.738 0.005 0.000 0.980 78 Q HN 0.364 nan 8.270 nan 0.000 0.491 79 E N 1.249 121.454 120.200 0.010 0.000 2.299 79 E HA 0.147 4.510 4.350 0.021 0.000 0.193 79 E C 0.509 177.119 176.600 0.017 0.000 0.998 79 E CA 0.642 57.049 56.400 0.011 0.000 0.851 79 E CB 0.192 29.898 29.700 0.009 0.000 0.795 79 E HN 0.514 nan 8.360 nan 0.000 0.492 80 A N 0.588 123.419 122.820 0.018 0.000 2.267 80 A HA 0.487 4.820 4.320 0.021 0.000 0.271 80 A C 0.650 178.256 177.584 0.037 0.000 1.131 80 A CA 0.096 52.148 52.037 0.026 0.000 0.818 80 A CB 0.166 19.178 19.000 0.020 0.000 1.118 80 A HN 0.193 nan 8.150 nan 0.000 0.501 81 T N -3.533 111.056 114.554 0.057 0.000 2.888 81 T HA 0.827 5.190 4.350 0.021 0.000 0.288 81 T C -0.558 174.207 174.700 0.109 0.000 1.063 81 T CA -0.153 62.002 62.100 0.091 0.000 1.010 81 T CB 1.694 70.635 68.868 0.121 0.000 1.214 81 T HN 2.197 nan 8.240 nan 0.000 0.533 82 A N 0.935 123.856 122.820 0.167 0.000 2.577 82 A HA 0.722 5.055 4.320 0.021 0.000 0.297 82 A C -1.781 175.965 177.584 0.270 0.000 1.060 82 A CA -1.066 51.043 52.037 0.120 0.000 0.697 82 A CB 1.208 20.227 19.000 0.031 0.000 1.281 82 A HN 1.213 nan 8.150 nan 0.000 0.402 83 W N 1.046 122.334 121.300 -0.020 0.000 3.146 83 W HA 0.720 5.400 4.660 0.033 0.000 0.319 83 W C -0.246 176.262 176.519 -0.020 0.000 1.258 83 W CA -0.877 56.456 57.345 -0.019 0.000 1.189 83 W CB 0.886 30.334 29.460 -0.019 0.000 1.412 83 W HN 1.264 nan 8.180 nan 0.000 0.567 84 G N 1.248 110.156 108.800 0.180 0.000 2.461 84 G HA2 0.798 4.771 3.960 0.021 0.000 0.329 84 G HA3 0.798 4.771 3.960 0.021 0.000 0.329 84 G C -1.070 173.939 174.900 0.181 0.000 1.170 84 G CA -0.931 44.202 45.100 0.055 0.000 0.935 84 G HN 0.590 nan 8.290 nan 0.000 0.492 85 M N -0.661 118.981 119.600 0.069 0.000 2.622 85 M HA 0.645 5.137 4.480 0.021 0.000 0.276 85 M C -1.387 174.947 176.300 0.057 0.000 1.265 85 M CA -1.241 54.139 55.300 0.132 0.000 0.850 85 M CB 2.206 34.930 32.600 0.208 0.000 1.720 85 M HN 0.376 nan 8.290 nan 0.000 0.465 86 N N 0.544 119.285 118.700 0.069 0.000 2.558 86 N HA 0.359 5.112 4.740 0.021 0.000 0.285 86 N C -1.796 173.745 175.510 0.052 0.000 1.112 86 N CA -0.139 52.938 53.050 0.045 0.000 0.857 86 N CB 1.733 40.243 38.487 0.039 0.000 1.376 86 N HN 0.908 nan 8.380 nan 0.000 0.526 87 Q N 4.951 124.779 119.800 0.047 0.000 2.233 87 Q HA 0.374 4.727 4.340 0.021 0.000 0.340 87 Q C 0.108 176.142 176.000 0.056 0.000 0.899 87 Q CA -0.352 55.487 55.803 0.060 0.000 1.139 87 Q CB -0.054 28.727 28.738 0.072 0.000 1.273 87 Q HN 0.809 nan 8.270 nan 0.000 0.431 88 L N -2.066 119.183 121.223 0.044 0.000 6.519 88 L HA -0.522 3.831 4.340 0.021 0.000 0.053 88 L C 1.312 178.211 176.870 0.049 0.000 1.992 88 L CA 1.264 56.131 54.840 0.044 0.000 1.661 88 L CB -1.453 40.637 42.059 0.052 0.000 2.744 88 L HN 0.407 nan 8.230 nan 0.000 1.041 89 C N 0.420 119.768 119.300 0.079 0.000 2.409 89 C HA -0.075 4.397 4.460 0.021 0.000 0.288 89 C C 2.297 177.323 174.990 0.059 0.000 1.395 89 C CA 0.919 59.996 59.018 0.099 0.000 1.792 89 C CB -1.766 26.103 27.740 0.216 0.000 1.847 89 C HN 0.833 nan 8.230 nan 0.000 0.534 90 G N -0.122 108.717 108.800 0.064 0.000 2.813 90 G HA2 -0.020 3.952 3.960 0.021 0.000 0.209 90 G HA3 -0.020 3.952 3.960 0.021 0.000 0.209 90 G C 1.588 176.504 174.900 0.027 0.000 1.150 90 G CA 0.695 45.831 45.100 0.059 0.000 0.785 90 G HN 0.528 nan 8.290 nan 0.000 0.535 91 S N 0.976 116.683 115.700 0.011 0.000 2.368 91 S HA -0.158 4.324 4.470 0.021 0.000 0.226 91 S C 2.547 177.118 174.600 -0.049 0.000 1.044 91 S CA 1.487 59.678 58.200 -0.015 0.000 1.062 91 S CB -0.653 62.536 63.200 -0.018 0.000 0.931 91 S HN 0.509 nan 8.310 nan 0.000 0.440 92 G N 1.051 109.819 108.800 -0.054 0.000 2.442 92 G HA2 -0.162 3.810 3.960 0.021 0.000 0.219 92 G HA3 -0.162 3.810 3.960 0.021 0.000 0.219 92 G C 1.382 176.242 174.900 -0.066 0.000 1.141 92 G CA 0.926 45.983 45.100 -0.071 0.000 0.763 92 G HN 0.406 nan 8.290 nan 0.000 0.554 93 L N 0.219 121.418 121.223 -0.040 0.000 2.095 93 L HA 0.286 4.638 4.340 0.021 0.000 0.204 93 L C 2.656 179.487 176.870 -0.065 0.000 1.080 93 L CA 1.455 56.277 54.840 -0.029 0.000 0.759 93 L CB -0.491 41.580 42.059 0.020 0.000 0.914 93 L HN 0.156 nan 8.230 nan 0.000 0.439 94 R N 0.368 120.833 120.500 -0.060 0.000 2.096 94 R HA -0.063 4.289 4.340 0.021 0.000 0.235 94 R C 2.129 178.313 176.300 -0.193 0.000 1.127 94 R CA 1.602 57.629 56.100 -0.122 0.000 0.968 94 R CB -0.899 29.374 30.300 -0.045 0.000 0.861 94 R HN 0.441 nan 8.270 nan 0.000 0.440 95 A N -0.422 122.303 122.820 -0.160 0.000 2.024 95 A HA -0.103 4.230 4.320 0.021 0.000 0.220 95 A C 2.230 179.683 177.584 -0.217 0.000 1.164 95 A CA 1.758 53.668 52.037 -0.211 0.000 0.643 95 A CB -0.492 18.376 19.000 -0.220 0.000 0.806 95 A HN 0.199 nan 8.150 nan 0.000 0.451 96 V N -0.579 119.222 119.914 -0.188 0.000 2.407 96 V HA -0.135 3.998 4.120 0.021 0.000 0.245 96 V C 3.013 178.972 176.094 -0.225 0.000 1.041 96 V CA 1.588 63.787 62.300 -0.168 0.000 1.040 96 V CB -1.132 30.622 31.823 -0.115 0.000 0.671 96 V HN 0.592 nan 8.190 nan 0.000 0.455 97 A N 0.032 122.644 122.820 -0.347 0.000 1.908 97 A HA -0.179 4.154 4.320 0.021 0.000 0.218 97 A C 2.229 179.500 177.584 -0.522 0.000 1.181 97 A CA 1.850 53.506 52.037 -0.635 0.000 0.627 97 A CB -0.584 17.648 19.000 -1.281 0.000 0.818 97 A HN 0.487 nan 8.150 nan 0.000 0.445 98 L N -0.796 120.198 121.223 -0.382 0.000 2.046 98 L HA -0.147 4.205 4.340 0.021 0.000 0.208 98 L C 2.856 179.672 176.870 -0.091 0.000 1.077 98 L CA 1.190 55.925 54.840 -0.174 0.000 0.747 98 L CB -0.808 41.222 42.059 -0.048 0.000 0.896 98 L HN 0.503 nan 8.230 nan 0.000 0.432 99 G N -0.516 108.205 108.800 -0.132 0.000 2.418 99 G HA2 -0.299 3.674 3.960 0.021 0.000 0.217 99 G HA3 -0.299 3.674 3.960 0.021 0.000 0.217 99 G C 1.609 176.470 174.900 -0.064 0.000 1.158 99 G CA 0.727 45.773 45.100 -0.089 0.000 0.771 99 G HN 0.237 nan 8.290 nan 0.000 0.545 100 M N 0.207 119.749 119.600 -0.098 0.000 2.159 100 M HA -0.074 4.419 4.480 0.021 0.000 0.263 100 M C 2.445 178.723 176.300 -0.036 0.000 1.063 100 M CA 1.598 56.858 55.300 -0.066 0.000 1.110 100 M CB -0.468 32.082 32.600 -0.083 0.000 1.374 100 M HN 0.308 nan 8.290 nan 0.000 0.411 101 Q N -0.125 119.644 119.800 -0.051 0.000 2.084 101 Q HA -0.202 4.150 4.340 0.021 0.000 0.202 101 Q C 2.097 178.109 176.000 0.021 0.000 0.978 101 Q CA 1.545 57.347 55.803 -0.003 0.000 0.844 101 Q CB -0.069 28.665 28.738 -0.007 0.000 0.898 101 Q HN 0.557 nan 8.270 nan 0.000 0.426 102 Q N 0.357 120.174 119.800 0.029 0.000 2.077 102 Q HA -0.183 4.169 4.340 0.021 0.000 0.206 102 Q C 2.079 178.096 176.000 0.028 0.000 0.989 102 Q CA 1.442 57.273 55.803 0.045 0.000 0.853 102 Q CB -0.377 28.403 28.738 0.069 0.000 0.907 102 Q HN 0.485 nan 8.270 nan 0.000 0.418 103 I N 0.447 121.027 120.570 0.017 0.000 2.202 103 I HA -0.215 3.968 4.170 0.021 0.000 0.242 103 I C 2.373 178.499 176.117 0.016 0.000 1.091 103 I CA 0.937 62.245 61.300 0.013 0.000 1.368 103 I CB -0.511 37.492 38.000 0.005 0.000 1.058 103 I HN 0.063 nan 8.210 nan 0.000 0.410 104 A N 0.841 123.672 122.820 0.018 0.000 1.908 104 A HA -0.245 4.088 4.320 0.021 0.000 0.218 104 A C 2.319 179.919 177.584 0.026 0.000 1.181 104 A CA 2.493 54.545 52.037 0.025 0.000 0.627 104 A CB -1.258 17.764 19.000 0.036 0.000 0.818 104 A HN 0.535 nan 8.150 nan 0.000 0.445 105 T N -4.133 110.437 114.554 0.027 0.000 3.194 105 T HA 0.393 4.755 4.350 0.021 0.000 0.251 105 T C 1.326 176.037 174.700 0.019 0.000 1.132 105 T CA 1.025 63.139 62.100 0.024 0.000 1.028 105 T CB -0.203 68.680 68.868 0.026 0.000 0.976 105 T HN 1.769 nan 8.240 nan 0.000 0.535 106 G N 1.440 110.251 108.800 0.018 0.000 2.162 106 G HA2 -0.246 3.726 3.960 0.021 0.000 0.260 106 G HA3 -0.246 3.726 3.960 0.021 0.000 0.260 106 G C 0.522 175.431 174.900 0.015 0.000 0.976 106 G CA 0.312 45.421 45.100 0.015 0.000 0.655 106 G HN 0.562 nan 8.290 nan 0.000 0.533 107 D N 0.389 120.800 120.400 0.018 0.000 2.348 107 D HA 0.435 5.088 4.640 0.021 0.000 0.211 107 D C 1.262 177.576 176.300 0.024 0.000 0.998 107 D CA 1.373 55.385 54.000 0.019 0.000 0.873 107 D CB 0.473 41.286 40.800 0.020 0.000 0.925 107 D HN 0.959 nan 8.370 nan 0.000 0.524 108 A N -0.829 122.006 122.820 0.024 0.000 2.609 108 A HA 0.528 4.861 4.320 0.021 0.000 0.291 108 A C 0.296 177.890 177.584 0.017 0.000 1.096 108 A CA -0.430 51.621 52.037 0.024 0.000 0.684 108 A CB 1.522 20.543 19.000 0.035 0.000 1.282 108 A HN -0.117 nan 8.150 nan 0.000 0.412 109 S N -0.387 115.322 115.700 0.014 0.000 2.566 109 S HA 0.348 4.831 4.470 0.021 0.000 0.234 109 S C 0.275 174.878 174.600 0.005 0.000 1.075 109 S CA 0.506 58.711 58.200 0.009 0.000 0.926 109 S CB 0.145 63.350 63.200 0.008 0.000 0.811 109 S HN 0.556 nan 8.310 nan 0.000 0.518 110 I N 2.912 123.485 120.570 0.005 0.000 2.418 110 I HA 0.470 4.653 4.170 0.021 0.000 0.287 110 I C -1.107 175.007 176.117 -0.004 0.000 1.008 110 I CA -0.323 60.977 61.300 -0.001 0.000 1.104 110 I CB 1.548 39.548 38.000 0.000 0.000 1.264 110 I HN 0.111 nan 8.210 nan 0.000 0.438 111 I N 6.385 126.946 120.570 -0.015 0.000 2.608 111 I HA 0.434 4.617 4.170 0.021 0.000 0.295 111 I C -0.261 175.830 176.117 -0.044 0.000 1.049 111 I CA -0.877 60.406 61.300 -0.029 0.000 1.063 111 I CB 2.564 40.542 38.000 -0.036 0.000 1.248 111 I HN 0.074 nan 8.210 nan 0.000 0.424 112 V N 4.845 124.724 119.914 -0.059 0.000 2.357 112 V HA 0.754 4.887 4.120 0.021 0.000 0.284 112 V C 0.182 176.210 176.094 -0.110 0.000 1.018 112 V CA -0.372 61.887 62.300 -0.068 0.000 0.841 112 V CB 1.445 33.237 31.823 -0.053 0.000 0.991 112 V HN 0.902 nan 8.190 nan 0.000 0.437 113 A N 3.708 126.460 122.820 -0.113 0.000 2.454 113 A HA 1.060 5.393 4.320 0.021 0.000 0.302 113 A C 0.210 177.719 177.584 -0.126 0.000 1.079 113 A CA 0.135 52.079 52.037 -0.156 0.000 0.731 113 A CB 2.170 21.064 19.000 -0.176 0.000 1.299 113 A HN 1.315 nan 8.150 nan 0.000 0.413 114 G N -0.650 108.064 108.800 -0.144 0.000 2.593 114 G HA2 0.642 4.615 3.960 0.021 0.000 0.103 114 G HA3 0.642 4.615 3.960 0.021 0.000 0.103 114 G C -0.201 174.629 174.900 -0.117 0.000 1.103 114 G CA 0.508 45.541 45.100 -0.110 0.000 1.109 114 G HN 2.054 nan 8.290 nan 0.000 0.516 115 G N -0.488 108.255 108.800 -0.096 0.000 2.698 115 G HA2 0.739 4.711 3.960 0.021 0.000 0.293 115 G HA3 0.739 4.711 3.960 0.021 0.000 0.293 115 G C -0.746 174.104 174.900 -0.083 0.000 1.437 115 G CA 0.057 45.102 45.100 -0.091 0.000 0.852 115 G HN 1.439 nan 8.290 nan 0.000 0.499 116 M N -0.307 119.247 119.600 -0.077 0.000 2.484 116 M HA 0.929 5.422 4.480 0.021 0.000 0.289 116 M C -1.619 174.641 176.300 -0.066 0.000 1.206 116 M CA -1.007 54.244 55.300 -0.081 0.000 0.892 116 M CB 2.857 35.409 32.600 -0.079 0.000 1.712 116 M HN 0.455 nan 8.290 nan 0.000 0.462 117 E N 0.819 120.977 120.200 -0.070 0.000 2.347 117 E HA 0.437 4.800 4.350 0.021 0.000 0.285 117 E C -1.927 174.653 176.600 -0.033 0.000 0.925 117 E CA -0.157 56.218 56.400 -0.042 0.000 0.779 117 E CB 2.418 32.097 29.700 -0.035 0.000 1.233 117 E HN 0.725 nan 8.360 nan 0.000 0.414 118 S N 5.374 121.067 115.700 -0.013 0.000 2.426 118 S HA 0.277 4.760 4.470 0.021 0.000 0.236 118 S C 0.737 175.373 174.600 0.061 0.000 1.368 118 S CA -0.401 57.807 58.200 0.013 0.000 1.154 118 S CB 0.067 63.258 63.200 -0.016 0.000 1.037 118 S HN 0.706 nan 8.310 nan 0.000 0.481 119 M N 1.967 121.632 119.600 0.110 0.000 2.229 119 M HA -0.040 4.452 4.480 0.021 0.000 0.264 119 M C 2.244 178.728 176.300 0.306 0.000 1.063 119 M CA 1.049 56.461 55.300 0.186 0.000 1.114 119 M CB -0.456 32.246 32.600 0.170 0.000 1.387 119 M HN 0.536 nan 8.290 nan 0.000 0.420 120 S N 0.343 116.172 115.700 0.214 0.000 2.383 120 S HA -0.031 4.451 4.470 0.021 0.000 0.229 120 S C 1.775 176.359 174.600 -0.027 0.000 1.030 120 S CA 1.115 59.292 58.200 -0.037 0.000 1.002 120 S CB -0.094 63.031 63.200 -0.126 0.000 0.829 120 S HN 0.430 nan 8.310 nan 0.000 0.467 121 M N 0.809 120.421 119.600 0.020 0.000 2.561 121 M HA 0.272 4.765 4.480 0.021 0.000 0.238 121 M C 0.731 177.052 176.300 0.035 0.000 1.131 121 M CA -0.082 55.228 55.300 0.017 0.000 1.046 121 M CB -1.120 31.488 32.600 0.012 0.000 1.532 121 M HN 0.149 nan 8.290 nan 0.000 0.497 122 A N 3.498 126.348 122.820 0.051 0.000 2.520 122 A HA 0.338 4.670 4.320 0.021 0.000 0.245 122 A C -2.032 175.561 177.584 0.015 0.000 1.072 122 A CA -0.616 51.442 52.037 0.035 0.000 0.761 122 A CB -0.658 18.366 19.000 0.039 0.000 1.004 122 A HN 0.156 nan 8.150 nan 0.000 0.499 123 P HA 0.448 nan 4.420 nan 0.000 0.285 123 P C -0.911 176.376 177.300 -0.022 0.000 1.285 123 P CA -0.484 62.641 63.100 0.042 0.000 0.854 123 P CB 0.813 32.553 31.700 0.067 0.000 1.180 124 H N -1.058 118.049 119.070 0.061 0.000 2.505 124 H HA 0.477 5.045 4.556 0.021 0.000 0.351 124 H C 0.416 175.787 175.328 0.071 0.000 1.151 124 H CA 0.229 56.316 56.048 0.066 0.000 1.339 124 H CB 0.425 30.223 29.762 0.060 0.000 1.483 124 H HN 0.651 nan 8.280 nan 0.000 0.558 125 C N 0.533 119.946 119.300 0.190 0.000 3.291 125 C HA 0.985 5.458 4.460 0.021 0.000 0.316 125 C C -1.012 174.081 174.990 0.173 0.000 1.391 125 C CA -0.504 58.604 59.018 0.150 0.000 1.394 125 C CB 0.789 28.589 27.740 0.101 0.000 1.744 125 C HN 1.060 nan 8.230 nan 0.000 0.461 126 A N 0.371 123.288 122.820 0.161 0.000 2.577 126 A HA 0.621 4.954 4.320 0.021 0.000 0.297 126 A C -1.255 176.390 177.584 0.102 0.000 1.060 126 A CA -0.230 51.909 52.037 0.170 0.000 0.697 126 A CB 0.598 19.774 19.000 0.295 0.000 1.281 126 A HN 1.427 nan 8.150 nan 0.000 0.402 127 H N 3.275 122.338 119.070 -0.011 0.000 2.934 127 H HA 0.448 5.016 4.556 0.021 0.000 0.273 127 H C -0.614 174.642 175.328 -0.119 0.000 1.121 127 H CA 0.168 56.188 56.048 -0.048 0.000 1.451 127 H CB 0.527 30.268 29.762 -0.035 0.000 1.469 127 H HN 0.536 nan 8.280 nan 0.000 0.476 128 L N 4.897 125.831 121.223 -0.482 0.000 2.906 128 L HA 0.206 4.558 4.340 0.021 0.000 0.255 128 L C 2.311 178.921 176.870 -0.434 0.000 1.166 128 L CA -0.123 54.447 54.840 -0.449 0.000 0.977 128 L CB 0.221 42.110 42.059 -0.282 0.000 1.313 128 L HN 0.521 nan 8.230 nan 0.000 0.549 129 R N 0.519 120.657 120.500 -0.603 0.000 2.081 129 R HA -0.068 4.285 4.340 0.021 0.000 0.235 129 R C 2.174 178.332 176.300 -0.236 0.000 1.131 129 R CA 1.495 57.400 56.100 -0.324 0.000 0.960 129 R CB -0.380 29.812 30.300 -0.180 0.000 0.856 129 R HN 0.374 nan 8.270 nan 0.000 0.436 130 G N 0.081 108.711 108.800 -0.282 0.000 2.598 130 G HA2 0.182 4.155 3.960 0.021 0.000 0.215 130 G HA3 0.182 4.155 3.960 0.021 0.000 0.215 130 G C 0.452 175.276 174.900 -0.126 0.000 1.131 130 G CA 0.430 45.455 45.100 -0.125 0.000 0.785 130 G HN 0.594 nan 8.290 nan 0.000 0.539 131 G N -1.684 107.006 108.800 -0.183 0.000 2.755 131 G HA2 0.010 3.983 3.960 0.021 0.000 0.686 131 G HA3 0.010 3.983 3.960 0.021 0.000 0.686 131 G C -0.668 174.136 174.900 -0.159 0.000 1.427 131 G CA -0.412 44.595 45.100 -0.155 0.000 0.873 131 G HN 0.848 nan 8.290 nan 0.000 0.580 132 V N 3.550 123.372 119.914 -0.153 0.000 2.304 132 V HA 0.315 4.448 4.120 0.021 0.000 0.278 132 V C 1.255 177.329 176.094 -0.033 0.000 1.018 132 V CA -0.665 61.569 62.300 -0.111 0.000 0.814 132 V CB 1.322 33.047 31.823 -0.162 0.000 1.021 132 V HN 0.782 nan 8.190 nan 0.000 0.440 133 K N 3.804 124.193 120.400 -0.019 0.000 2.103 133 K HA 0.027 4.360 4.320 0.021 0.000 0.207 133 K C 0.465 177.075 176.600 0.017 0.000 1.048 133 K CA 1.537 57.823 56.287 -0.002 0.000 0.930 133 K CB -0.065 32.434 32.500 -0.001 0.000 0.716 133 K HN 0.843 nan 8.250 nan 0.000 0.444 134 M N -3.837 115.782 119.600 0.031 0.000 2.569 134 M HA 0.456 4.949 4.480 0.021 0.000 0.287 134 M C -0.895 175.444 176.300 0.065 0.000 1.130 134 M CA -0.154 55.173 55.300 0.046 0.000 0.885 134 M CB 2.058 34.677 32.600 0.032 0.000 1.759 134 M HN 0.155 nan 8.290 nan 0.000 0.515 135 G N 1.539 110.385 108.800 0.077 0.000 2.629 135 G HA2 0.040 4.012 3.960 0.021 0.000 0.686 135 G HA3 0.040 4.012 3.960 0.021 0.000 0.686 135 G C -1.614 173.363 174.900 0.127 0.000 1.232 135 G CA -0.567 44.582 45.100 0.082 0.000 0.803 135 G HN 1.000 nan 8.290 nan 0.000 0.638 136 D N -0.255 120.193 120.400 0.081 0.000 2.400 136 D HA 0.555 5.208 4.640 0.021 0.000 0.238 136 D C 0.600 176.992 176.300 0.153 0.000 1.157 136 D CA 1.320 55.347 54.000 0.045 0.000 0.889 136 D CB 0.536 41.328 40.800 -0.014 0.000 1.199 136 D HN 0.773 nan 8.370 nan 0.000 0.436 137 F N -2.295 117.664 119.950 0.016 0.000 2.645 137 F HA 0.528 5.067 4.527 0.020 0.000 0.310 137 F C -0.581 175.236 175.800 0.028 0.000 1.102 137 F CA -1.335 56.679 58.000 0.023 0.000 0.952 137 F CB 1.279 40.292 39.000 0.022 0.000 1.326 137 F HN -0.117 nan 8.300 nan 0.000 0.456 138 K N 2.515 123.040 120.400 0.209 0.000 2.205 138 K HA 0.410 4.742 4.320 0.021 0.000 0.279 138 K C -0.678 176.029 176.600 0.177 0.000 1.027 138 K CA -0.749 55.597 56.287 0.098 0.000 0.932 138 K CB 1.042 33.611 32.500 0.115 0.000 1.032 138 K HN 0.551 nan 8.250 nan 0.000 0.466 139 M N 4.555 124.193 119.600 0.064 0.000 2.077 139 M HA 0.229 4.721 4.480 0.021 0.000 0.348 139 M C -0.373 176.053 176.300 0.210 0.000 1.252 139 M CA -0.591 54.798 55.300 0.149 0.000 1.096 139 M CB 0.338 32.973 32.600 0.058 0.000 1.568 139 M HN 0.365 nan 8.290 nan 0.000 0.456 140 I N 2.849 123.543 120.570 0.206 0.000 2.441 140 I HA 0.051 4.234 4.170 0.021 0.000 0.287 140 I C 0.665 176.864 176.117 0.136 0.000 1.049 140 I CA -0.260 61.139 61.300 0.164 0.000 1.381 140 I CB 0.456 38.521 38.000 0.109 0.000 1.409 140 I HN 0.497 nan 8.210 nan 0.000 0.523 141 D N 5.415 125.855 120.400 0.066 0.000 2.344 141 D HA -0.004 4.648 4.640 0.021 0.000 0.253 141 D C 1.436 177.658 176.300 -0.131 0.000 1.255 141 D CA -0.005 53.835 54.000 -0.266 0.000 0.894 141 D CB 1.004 41.696 40.800 -0.181 0.000 1.067 141 D HN 0.701 nan 8.370 nan 0.000 0.492 142 T N 1.628 116.105 114.554 -0.128 0.000 2.759 142 T HA -0.279 4.083 4.350 0.021 0.000 0.269 142 T C 2.014 176.688 174.700 -0.043 0.000 1.042 142 T CA 1.123 63.192 62.100 -0.052 0.000 1.140 142 T CB -0.253 68.599 68.868 -0.027 0.000 0.864 142 T HN 0.520 nan 8.240 nan 0.000 0.455 143 M N 0.485 120.054 119.600 -0.051 0.000 2.080 143 M HA -0.068 4.424 4.480 0.021 0.000 0.260 143 M C 1.978 178.261 176.300 -0.030 0.000 1.068 143 M CA 1.869 57.156 55.300 -0.022 0.000 1.109 143 M CB -0.266 32.339 32.600 0.009 0.000 1.342 143 M HN 0.173 nan 8.290 nan 0.000 0.405 144 I N 0.487 121.045 120.570 -0.020 0.000 2.202 144 I HA -0.233 3.949 4.170 0.021 0.000 0.242 144 I C 2.394 178.490 176.117 -0.035 0.000 1.091 144 I CA 1.459 62.755 61.300 -0.006 0.000 1.368 144 I CB -1.469 36.566 38.000 0.058 0.000 1.058 144 I HN 0.343 nan 8.210 nan 0.000 0.410 145 K N 1.303 121.689 120.400 -0.022 0.000 2.057 145 K HA -0.149 4.183 4.320 0.021 0.000 0.206 145 K C 1.380 177.951 176.600 -0.049 0.000 1.050 145 K CA 1.628 57.898 56.287 -0.027 0.000 0.935 145 K CB -0.038 32.456 32.500 -0.010 0.000 0.715 145 K HN 0.215 nan 8.250 nan 0.000 0.439 146 D N -1.901 118.474 120.400 -0.042 0.000 2.389 146 D HA 0.134 4.787 4.640 0.021 0.000 0.206 146 D C 1.290 177.565 176.300 -0.041 0.000 1.055 146 D CA 0.774 54.749 54.000 -0.041 0.000 0.856 146 D CB 0.931 41.716 40.800 -0.026 0.000 0.957 146 D HN 0.401 nan 8.370 nan 0.000 0.509 147 G N -0.118 108.654 108.800 -0.046 0.000 2.747 147 G HA2 0.137 4.110 3.960 0.021 0.000 0.202 147 G HA3 0.137 4.110 3.960 0.021 0.000 0.202 147 G C 1.293 176.149 174.900 -0.074 0.000 1.090 147 G CA -0.046 45.029 45.100 -0.042 0.000 0.779 147 G HN 0.167 nan 8.290 nan 0.000 0.535 148 L N 0.658 121.799 121.223 -0.137 0.000 2.878 148 L HA 0.298 4.651 4.340 0.021 0.000 0.253 148 L C 0.140 176.786 176.870 -0.374 0.000 1.135 148 L CA 0.181 54.845 54.840 -0.294 0.000 0.943 148 L CB 0.999 42.806 42.059 -0.420 0.000 1.307 148 L HN -0.088 nan 8.230 nan 0.000 0.545 149 T N -0.031 114.404 114.554 -0.200 0.000 2.795 149 T HA 0.200 4.563 4.350 0.021 0.000 0.282 149 T C -0.574 174.068 174.700 -0.096 0.000 0.980 149 T CA -0.378 61.648 62.100 -0.123 0.000 1.012 149 T CB 2.110 70.941 68.868 -0.063 0.000 0.936 149 T HN -0.049 nan 8.240 nan 0.000 0.457 150 D N 1.562 121.930 120.400 -0.055 0.000 2.424 150 D HA 0.341 4.994 4.640 0.021 0.000 0.244 150 D C 1.014 177.195 176.300 -0.199 0.000 1.134 150 D CA -0.175 53.782 54.000 -0.070 0.000 0.881 150 D CB 0.747 41.561 40.800 0.023 0.000 1.191 150 D HN 0.534 nan 8.370 nan 0.000 0.445 151 A N 3.051 125.624 122.820 -0.411 0.000 2.119 151 A HA -0.002 4.330 4.320 0.021 0.000 0.216 151 A C 1.338 178.541 177.584 -0.634 0.000 1.152 151 A CA 0.644 52.329 52.037 -0.586 0.000 0.708 151 A CB -0.404 18.125 19.000 -0.785 0.000 0.805 151 A HN 0.623 nan 8.150 nan 0.000 0.460 152 F N -2.948 116.909 119.950 -0.154 0.000 2.437 152 F HA 0.175 4.715 4.527 0.020 0.000 0.288 152 F C 1.669 177.137 175.800 -0.555 0.000 1.085 152 F CA 0.545 58.344 58.000 -0.334 0.000 1.430 152 F CB -0.306 38.470 39.000 -0.372 0.000 1.120 152 F HN 0.215 nan 8.300 nan 0.000 0.556 153 Y N -0.601 119.592 120.300 -0.178 0.000 2.442 153 Y HA 0.405 4.968 4.550 0.020 0.000 0.250 153 Y C 2.032 177.664 175.900 -0.447 0.000 1.113 153 Y CA 0.194 58.039 58.100 -0.424 0.000 1.273 153 Y CB 0.215 38.115 38.460 -0.933 0.000 1.138 153 Y HN 0.122 nan 8.280 nan 0.000 0.522 154 G N 0.047 108.718 108.800 -0.215 0.000 2.184 154 G HA2 -0.349 3.624 3.960 0.021 0.000 0.264 154 G HA3 -0.349 3.624 3.960 0.021 0.000 0.264 154 G C -0.046 174.852 174.900 -0.003 0.000 0.975 154 G CA 0.511 45.550 45.100 -0.103 0.000 0.642 154 G HN 0.420 nan 8.290 nan 0.000 0.536 155 Y N -0.263 120.098 120.300 0.102 0.000 2.458 155 Y HA 0.801 5.364 4.550 0.020 0.000 0.322 155 Y C 0.666 176.598 175.900 0.053 0.000 1.259 155 Y CA -2.718 55.432 58.100 0.083 0.000 1.302 155 Y CB 0.276 38.777 38.460 0.068 0.000 1.314 155 Y HN 0.262 nan 8.280 nan 0.000 0.509 156 H N 2.309 121.513 119.070 0.223 0.000 2.771 156 H HA 0.064 4.633 4.556 0.021 0.000 0.364 156 H C 1.115 176.392 175.328 -0.084 0.000 1.133 156 H CA 0.121 56.200 56.048 0.051 0.000 1.423 156 H CB 1.082 30.869 29.762 0.042 0.000 1.425 156 H HN 0.813 nan 8.280 nan 0.000 0.606 157 M N 3.123 122.647 119.600 -0.128 0.000 2.144 157 M HA -0.132 4.361 4.480 0.021 0.000 0.260 157 M C 2.285 178.359 176.300 -0.376 0.000 1.067 157 M CA 1.564 56.828 55.300 -0.060 0.000 1.095 157 M CB -1.493 31.153 32.600 0.076 0.000 1.365 157 M HN 0.808 nan 8.290 nan 0.000 0.406 158 G N -0.996 107.438 108.800 -0.609 0.000 2.448 158 G HA2 -0.179 3.794 3.960 0.021 0.000 0.219 158 G HA3 -0.179 3.794 3.960 0.021 0.000 0.219 158 G C 1.518 175.750 174.900 -1.113 0.000 1.127 158 G CA 1.379 45.459 45.100 -1.700 0.000 0.766 158 G HN 0.428 nan 8.290 nan 0.000 0.552 159 T N 0.742 114.873 114.554 -0.705 0.000 2.904 159 T HA -0.108 4.255 4.350 0.021 0.000 0.267 159 T C 2.801 177.145 174.700 -0.595 0.000 1.059 159 T CA 1.854 63.597 62.100 -0.594 0.000 1.137 159 T CB -0.367 68.051 68.868 -0.749 0.000 0.879 159 T HN 0.577 nan 8.240 nan 0.000 0.467 160 T N 0.642 114.932 114.554 -0.439 0.000 2.915 160 T HA 0.108 4.470 4.350 0.021 0.000 0.269 160 T C 2.212 176.712 174.700 -0.335 0.000 1.071 160 T CA 1.007 62.941 62.100 -0.277 0.000 1.132 160 T CB -0.397 68.413 68.868 -0.097 0.000 0.878 160 T HN 0.288 nan 8.240 nan 0.000 0.479 161 A N 1.857 124.344 122.820 -0.556 0.000 1.898 161 A HA -0.050 4.283 4.320 0.021 0.000 0.216 161 A C 2.466 179.846 177.584 -0.339 0.000 1.181 161 A CA 1.353 53.056 52.037 -0.557 0.000 0.620 161 A CB -0.558 17.765 19.000 -1.128 0.000 0.819 161 A HN 0.490 nan 8.150 nan 0.000 0.442 162 E N 0.631 120.628 120.200 -0.338 0.000 2.058 162 E HA -0.204 4.159 4.350 0.021 0.000 0.194 162 E C 1.776 178.281 176.600 -0.158 0.000 0.997 162 E CA 1.375 57.654 56.400 -0.203 0.000 0.801 162 E CB -0.512 29.070 29.700 -0.197 0.000 0.746 162 E HN 0.577 nan 8.360 nan 0.000 0.450 163 N N 0.624 119.204 118.700 -0.200 0.000 2.094 163 N HA -0.137 4.615 4.740 0.021 0.000 0.191 163 N C 2.023 177.514 175.510 -0.032 0.000 1.023 163 N CA 0.885 53.858 53.050 -0.128 0.000 0.857 163 N CB -0.511 37.882 38.487 -0.157 0.000 1.013 163 N HN 0.018 nan 8.380 nan 0.000 0.426 164 V N 1.421 121.312 119.914 -0.039 0.000 2.453 164 V HA -0.138 3.994 4.120 0.021 0.000 0.247 164 V C 2.385 178.557 176.094 0.129 0.000 1.048 164 V CA 1.500 63.841 62.300 0.067 0.000 1.049 164 V CB -0.894 30.876 31.823 -0.088 0.000 0.672 164 V HN 0.290 nan 8.190 nan 0.000 0.457 165 A N 0.290 123.115 122.820 0.009 0.000 1.859 165 A HA -0.313 4.020 4.320 0.021 0.000 0.217 165 A C 2.243 179.876 177.584 0.082 0.000 1.198 165 A CA 2.436 54.491 52.037 0.030 0.000 0.629 165 A CB -0.563 18.425 19.000 -0.020 0.000 0.830 165 A HN 0.546 nan 8.150 nan 0.000 0.446 166 K N -0.961 119.464 120.400 0.040 0.000 2.001 166 K HA -0.264 4.068 4.320 0.021 0.000 0.214 166 K C 2.437 179.065 176.600 0.046 0.000 1.050 166 K CA 1.935 58.239 56.287 0.028 0.000 0.934 166 K CB -0.291 32.205 32.500 -0.007 0.000 0.718 166 K HN 0.628 nan 8.250 nan 0.000 0.443 167 Q N -0.708 119.135 119.800 0.071 0.000 2.152 167 Q HA -0.193 4.159 4.340 0.021 0.000 0.206 167 Q C 1.068 176.991 176.000 -0.129 0.000 0.985 167 Q CA 1.747 57.539 55.803 -0.018 0.000 0.863 167 Q CB 0.029 28.794 28.738 0.044 0.000 0.904 167 Q HN 0.420 nan 8.270 nan 0.000 0.422 168 W N 0.057 121.332 121.300 -0.042 0.000 3.220 168 W HA 0.242 4.916 4.660 0.022 0.000 0.328 168 W C -0.223 176.279 176.519 -0.028 0.000 1.205 168 W CA -0.243 57.080 57.345 -0.035 0.000 1.773 168 W CB 0.517 29.953 29.460 -0.040 0.000 1.086 168 W HN 0.041 nan 8.180 nan 0.000 0.622 169 Q N 0.703 120.586 119.800 0.137 0.000 2.453 169 Q HA -0.203 4.150 4.340 0.021 0.000 0.330 169 Q C -0.585 175.469 176.000 0.090 0.000 1.417 169 Q CA 0.567 56.417 55.803 0.079 0.000 0.902 169 Q CB -2.125 26.636 28.738 0.039 0.000 1.154 169 Q HN 0.338 nan 8.270 nan 0.000 0.395 170 L N 1.539 122.817 121.223 0.091 0.000 2.255 170 L HA 0.274 4.627 4.340 0.021 0.000 0.289 170 L C 1.053 177.948 176.870 0.042 0.000 1.046 170 L CA -0.428 54.450 54.840 0.063 0.000 0.816 170 L CB 1.153 43.235 42.059 0.039 0.000 1.197 170 L HN 0.295 nan 8.230 nan 0.000 0.427 171 S N 1.919 117.644 115.700 0.042 0.000 2.584 171 S HA 0.092 4.575 4.470 0.021 0.000 0.270 171 S C 1.068 175.689 174.600 0.036 0.000 1.346 171 S CA -0.601 57.620 58.200 0.035 0.000 1.018 171 S CB 1.407 64.628 63.200 0.036 0.000 0.899 171 S HN 0.709 nan 8.310 nan 0.000 0.542 172 R N 1.198 121.718 120.500 0.032 0.000 2.096 172 R HA -0.152 4.201 4.340 0.021 0.000 0.240 172 R C 1.221 177.548 176.300 0.046 0.000 1.139 172 R CA 2.435 58.557 56.100 0.037 0.000 0.952 172 R CB -1.255 29.062 30.300 0.029 0.000 0.854 172 R HN 0.787 nan 8.270 nan 0.000 0.436 173 D N -0.012 120.414 120.400 0.043 0.000 2.117 173 D HA -0.168 4.485 4.640 0.021 0.000 0.197 173 D C 1.697 178.035 176.300 0.064 0.000 0.987 173 D CA 1.631 55.660 54.000 0.048 0.000 0.829 173 D CB -0.320 40.503 40.800 0.039 0.000 0.961 173 D HN 0.572 nan 8.370 nan 0.000 0.460 174 E N 0.324 120.563 120.200 0.065 0.000 2.153 174 E HA -0.206 4.157 4.350 0.021 0.000 0.194 174 E C 1.848 178.514 176.600 0.110 0.000 0.988 174 E CA 0.848 57.298 56.400 0.084 0.000 0.811 174 E CB 0.098 29.841 29.700 0.072 0.000 0.746 174 E HN 0.303 nan 8.360 nan 0.000 0.466 175 Q N 0.075 119.926 119.800 0.085 0.000 2.079 175 Q HA -0.147 4.205 4.340 0.021 0.000 0.200 175 Q C 1.714 177.806 176.000 0.153 0.000 0.974 175 Q CA 1.488 57.349 55.803 0.096 0.000 0.840 175 Q CB 0.121 28.895 28.738 0.061 0.000 0.898 175 Q HN 0.287 nan 8.270 nan 0.000 0.430 176 D N 0.414 120.883 120.400 0.115 0.000 2.117 176 D HA -0.130 4.522 4.640 0.021 0.000 0.197 176 D C 1.752 178.120 176.300 0.114 0.000 0.987 176 D CA 1.333 55.396 54.000 0.105 0.000 0.829 176 D CB -0.271 40.570 40.800 0.069 0.000 0.961 176 D HN 0.256 nan 8.370 nan 0.000 0.460 177 A N 0.346 123.234 122.820 0.112 0.000 1.883 177 A HA -0.202 4.131 4.320 0.021 0.000 0.217 177 A C 2.175 179.831 177.584 0.120 0.000 1.186 177 A CA 1.257 53.352 52.037 0.097 0.000 0.624 177 A CB -1.136 17.919 19.000 0.091 0.000 0.822 177 A HN 0.285 nan 8.150 nan 0.000 0.444 178 F N 0.798 120.770 119.950 0.036 0.000 2.095 178 F HA -0.111 4.428 4.527 0.020 0.000 0.298 178 F C 2.573 178.397 175.800 0.039 0.000 1.104 178 F CA 1.535 59.558 58.000 0.039 0.000 1.232 178 F CB -0.341 38.685 39.000 0.044 0.000 0.987 178 F HN 0.264 nan 8.300 nan 0.000 0.475 179 A N -0.218 122.786 122.820 0.307 0.000 1.883 179 A HA -0.157 4.175 4.320 0.021 0.000 0.217 179 A C 2.283 179.896 177.584 0.049 0.000 1.186 179 A CA 2.035 54.187 52.037 0.192 0.000 0.624 179 A CB -1.407 17.701 19.000 0.181 0.000 0.822 179 A HN 0.285 nan 8.150 nan 0.000 0.444 180 V N -0.141 119.795 119.914 0.037 0.000 2.343 180 V HA -0.255 3.877 4.120 0.021 0.000 0.247 180 V C 3.068 179.138 176.094 -0.040 0.000 1.051 180 V CA 1.927 64.228 62.300 0.002 0.000 1.036 180 V CB -1.227 30.602 31.823 0.011 0.000 0.654 180 V HN 0.635 nan 8.190 nan 0.000 0.451 181 A N -0.729 122.043 122.820 -0.080 0.000 1.908 181 A HA -0.278 4.055 4.320 0.021 0.000 0.218 181 A C 2.563 180.053 177.584 -0.157 0.000 1.181 181 A CA 2.420 54.378 52.037 -0.132 0.000 0.627 181 A CB -0.889 17.995 19.000 -0.194 0.000 0.818 181 A HN 0.492 nan 8.150 nan 0.000 0.445 182 S N -1.160 114.415 115.700 -0.208 0.000 2.353 182 S HA -0.225 4.258 4.470 0.021 0.000 0.222 182 S C 2.240 176.814 174.600 -0.043 0.000 1.035 182 S CA 1.668 59.780 58.200 -0.147 0.000 1.025 182 S CB -0.409 62.724 63.200 -0.113 0.000 0.902 182 S HN 0.592 nan 8.310 nan 0.000 0.440 183 Q N 1.066 120.853 119.800 -0.022 0.000 2.077 183 Q HA -0.133 4.219 4.340 0.021 0.000 0.206 183 Q C 1.981 177.976 176.000 -0.008 0.000 0.989 183 Q CA 1.888 57.690 55.803 -0.002 0.000 0.853 183 Q CB -0.947 27.786 28.738 -0.008 0.000 0.907 183 Q HN 0.723 nan 8.270 nan 0.000 0.418 184 N N 0.322 119.004 118.700 -0.030 0.000 2.166 184 N HA -0.129 4.624 4.740 0.021 0.000 0.186 184 N C 1.755 177.237 175.510 -0.046 0.000 1.019 184 N CA 0.786 53.812 53.050 -0.040 0.000 0.856 184 N CB -0.010 38.451 38.487 -0.044 0.000 0.993 184 N HN 0.177 nan 8.380 nan 0.000 0.426 185 K N 0.646 121.018 120.400 -0.046 0.000 2.097 185 K HA -0.019 4.313 4.320 0.021 0.000 0.205 185 K C 2.135 178.729 176.600 -0.011 0.000 1.050 185 K CA 1.017 57.278 56.287 -0.044 0.000 0.938 185 K CB -0.049 32.419 32.500 -0.054 0.000 0.718 185 K HN 0.162 nan 8.250 nan 0.000 0.442 186 A N 1.424 124.273 122.820 0.049 0.000 1.897 186 A HA -0.184 4.148 4.320 0.021 0.000 0.215 186 A C 2.041 179.696 177.584 0.118 0.000 1.181 186 A CA 1.280 53.419 52.037 0.171 0.000 0.620 186 A CB -0.373 18.748 19.000 0.201 0.000 0.821 186 A HN 0.308 nan 8.150 nan 0.000 0.443 187 E N 0.016 120.229 120.200 0.022 0.000 2.118 187 E HA -0.183 4.179 4.350 0.021 0.000 0.195 187 E C 2.167 178.693 176.600 -0.123 0.000 0.992 187 E CA 1.098 57.446 56.400 -0.087 0.000 0.804 187 E CB -0.207 29.401 29.700 -0.154 0.000 0.741 187 E HN 0.533 nan 8.360 nan 0.000 0.458 188 A N 1.226 123.985 122.820 -0.101 0.000 1.877 188 A HA -0.093 4.239 4.320 0.021 0.000 0.216 188 A C 2.396 179.886 177.584 -0.156 0.000 1.186 188 A CA 1.886 53.852 52.037 -0.118 0.000 0.620 188 A CB -0.729 18.212 19.000 -0.099 0.000 0.822 188 A HN 0.389 nan 8.150 nan 0.000 0.443 189 A N -0.814 121.881 122.820 -0.209 0.000 1.902 189 A HA -0.230 4.103 4.320 0.021 0.000 0.217 189 A C 2.222 179.552 177.584 -0.424 0.000 1.181 189 A CA 1.873 53.663 52.037 -0.412 0.000 0.623 189 A CB -0.653 17.921 19.000 -0.709 0.000 0.818 189 A HN 0.669 nan 8.150 nan 0.000 0.443 190 Q N -0.255 119.418 119.800 -0.210 0.000 2.096 190 Q HA -0.208 4.145 4.340 0.021 0.000 0.204 190 Q C 1.905 177.891 176.000 -0.023 0.000 0.982 190 Q CA 1.963 57.790 55.803 0.040 0.000 0.850 190 Q CB -0.111 28.778 28.738 0.251 0.000 0.901 190 Q HN 0.678 nan 8.270 nan 0.000 0.422 191 K N -0.121 120.230 120.400 -0.080 0.000 2.167 191 K HA -0.070 4.262 4.320 0.021 0.000 0.203 191 K C 1.337 177.892 176.600 -0.075 0.000 1.052 191 K CA 0.998 57.241 56.287 -0.073 0.000 0.956 191 K CB 0.204 32.640 32.500 -0.106 0.000 0.735 191 K HN 0.197 nan 8.250 nan 0.000 0.451 192 D N 0.048 120.384 120.400 -0.107 0.000 2.371 192 D HA -0.025 4.628 4.640 0.021 0.000 0.221 192 D C 0.944 177.185 176.300 -0.098 0.000 0.986 192 D CA 0.874 54.813 54.000 -0.102 0.000 0.899 192 D CB 0.197 40.924 40.800 -0.122 0.000 0.902 192 D HN 0.410 nan 8.370 nan 0.000 0.530 193 G N 1.009 109.749 108.800 -0.100 0.000 2.147 193 G HA2 -0.373 3.599 3.960 0.021 0.000 0.244 193 G HA3 -0.373 3.599 3.960 0.021 0.000 0.244 193 G C 1.112 175.939 174.900 -0.123 0.000 1.005 193 G CA 0.130 45.184 45.100 -0.078 0.000 0.713 193 G HN 0.332 nan 8.290 nan 0.000 0.515 194 R N -1.164 119.188 120.500 -0.248 0.000 2.276 194 R HA 0.152 4.504 4.340 0.021 0.000 0.203 194 R C 1.447 177.578 176.300 -0.283 0.000 1.017 194 R CA 0.911 56.830 56.100 -0.301 0.000 1.010 194 R CB -0.160 29.900 30.300 -0.400 0.000 0.900 194 R HN 0.443 nan 8.270 nan 0.000 0.469 195 F N 0.369 120.295 119.950 -0.040 0.000 2.776 195 F HA 0.155 4.693 4.527 0.018 0.000 0.300 195 F C 1.724 177.464 175.800 -0.100 0.000 1.116 195 F CA 0.102 58.069 58.000 -0.054 0.000 1.375 195 F CB 0.049 39.037 39.000 -0.020 0.000 1.109 195 F HN -0.190 nan 8.300 nan 0.000 0.585 196 K N 0.297 120.721 120.400 0.040 0.000 2.097 196 K HA -0.159 4.174 4.320 0.021 0.000 0.206 196 K C 1.357 177.880 176.600 -0.127 0.000 1.049 196 K CA 1.605 57.879 56.287 -0.022 0.000 0.933 196 K CB -0.170 32.315 32.500 -0.024 0.000 0.717 196 K HN 0.121 nan 8.250 nan 0.000 0.442 197 D N 0.843 121.102 120.400 -0.235 0.000 2.117 197 D HA -0.164 4.489 4.640 0.021 0.000 0.198 197 D C 1.904 177.700 176.300 -0.841 0.000 0.982 197 D CA 1.273 54.994 54.000 -0.465 0.000 0.828 197 D CB -0.102 40.403 40.800 -0.491 0.000 0.967 197 D HN 0.457 nan 8.370 nan 0.000 0.464 198 E N 0.466 120.137 120.200 -0.882 0.000 2.216 198 E HA -0.072 4.290 4.350 0.021 0.000 0.192 198 E C 0.783 177.262 176.600 -0.201 0.000 0.988 198 E CA 0.302 56.285 56.400 -0.696 0.000 0.834 198 E CB 0.026 29.619 29.700 -0.179 0.000 0.772 198 E HN 0.226 nan 8.360 nan 0.000 0.479 199 I N 2.576 123.070 120.570 -0.126 0.000 2.441 199 I HA 0.072 4.254 4.170 0.021 0.000 0.287 199 I C -0.194 175.913 176.117 -0.017 0.000 1.049 199 I CA -0.576 60.706 61.300 -0.030 0.000 1.381 199 I CB 1.665 39.672 38.000 0.012 0.000 1.409 199 I HN -0.023 nan 8.210 nan 0.000 0.523 200 V N 9.085 129.012 119.914 0.022 0.000 2.483 200 V HA 0.494 4.626 4.120 0.021 0.000 0.295 200 V C -2.238 173.902 176.094 0.077 0.000 1.035 200 V CA -2.072 60.250 62.300 0.037 0.000 0.896 200 V CB 1.798 33.646 31.823 0.042 0.000 0.986 200 V HN 0.517 nan 8.190 nan 0.000 0.447 201 P HA 0.211 nan 4.420 nan 0.000 0.269 201 P C -1.420 175.967 177.300 0.145 0.000 1.209 201 P CA 0.250 63.409 63.100 0.099 0.000 0.776 201 P CB 0.214 31.942 31.700 0.047 0.000 0.876 202 F N 3.173 123.155 119.950 0.054 0.000 2.493 202 F HA 0.428 4.961 4.527 0.010 0.000 0.329 202 F C -0.734 175.101 175.800 0.059 0.000 1.126 202 F CA -1.090 56.923 58.000 0.022 0.000 0.937 202 F CB 0.949 39.921 39.000 -0.048 0.000 1.146 202 F HN 0.054 nan 8.300 nan 0.000 0.442 203 I N 7.499 127.709 120.570 -0.600 0.000 2.301 203 I HA 0.163 4.346 4.170 0.021 0.000 0.292 203 I C -0.211 175.690 176.117 -0.360 0.000 1.046 203 I CA -0.615 60.483 61.300 -0.337 0.000 1.282 203 I CB 0.718 38.550 38.000 -0.279 0.000 1.409 203 I HN 0.247 nan 8.210 nan 0.000 0.484 204 V N 8.041 128.028 119.914 0.122 0.000 2.397 204 V HA 0.051 4.183 4.120 0.021 0.000 0.262 204 V C 0.905 177.046 176.094 0.079 0.000 1.047 204 V CA -0.511 61.940 62.300 0.252 0.000 1.003 204 V CB -0.228 31.793 31.823 0.329 0.000 1.037 204 V HN 0.580 nan 8.190 nan 0.000 0.480 205 K N 4.470 124.888 120.400 0.031 0.000 2.292 205 K HA 0.431 4.763 4.320 0.021 0.000 0.290 205 K C 0.554 177.169 176.600 0.025 0.000 1.083 205 K CA -0.002 56.284 56.287 -0.001 0.000 0.918 205 K CB 0.942 33.424 32.500 -0.030 0.000 1.089 205 K HN 0.823 nan 8.250 nan 0.000 0.473 206 G N 2.437 111.250 108.800 0.021 0.000 2.416 206 G HA2 0.093 4.066 3.960 0.021 0.000 0.324 206 G HA3 0.093 4.066 3.960 0.021 0.000 0.324 206 G C 0.969 175.876 174.900 0.012 0.000 1.194 206 G CA -0.789 44.325 45.100 0.022 0.000 0.922 206 G HN 0.620 nan 8.290 nan 0.000 0.467 207 R N 2.146 122.653 120.500 0.011 0.000 2.170 207 R HA -0.137 4.216 4.340 0.021 0.000 0.242 207 R C 0.637 176.941 176.300 0.005 0.000 1.145 207 R CA 1.072 57.176 56.100 0.007 0.000 0.984 207 R CB -0.360 29.945 30.300 0.008 0.000 0.869 207 R HN 0.510 nan 8.270 nan 0.000 0.455 208 K N 1.100 121.504 120.400 0.007 0.000 2.596 208 K HA 0.235 4.567 4.320 0.021 0.000 0.211 208 K C -0.109 176.494 176.600 0.005 0.000 1.046 208 K CA 0.412 56.702 56.287 0.005 0.000 1.202 208 K CB 0.368 32.871 32.500 0.006 0.000 0.925 208 K HN 0.494 nan 8.250 nan 0.000 0.486 209 G N 1.945 110.747 108.800 0.004 0.000 3.209 209 G HA2 -0.150 3.822 3.960 0.021 0.000 0.686 209 G HA3 -0.150 3.822 3.960 0.021 0.000 0.686 209 G C -1.065 173.838 174.900 0.005 0.000 1.065 209 G CA -1.093 44.008 45.100 0.002 0.000 0.812 209 G HN 0.165 nan 8.290 nan 0.000 0.573 210 D N 0.311 120.711 120.400 0.000 0.000 2.378 210 D HA 0.514 5.167 4.640 0.021 0.000 0.238 210 D C 1.056 177.362 176.300 0.010 0.000 1.180 210 D CA 0.549 54.549 54.000 0.001 0.000 0.895 210 D CB 0.910 41.699 40.800 -0.018 0.000 1.192 210 D HN 0.527 nan 8.370 nan 0.000 0.438 211 I N 0.488 121.074 120.570 0.025 0.000 2.533 211 I HA 0.131 4.313 4.170 0.021 0.000 0.290 211 I C -0.233 175.919 176.117 0.060 0.000 1.056 211 I CA -0.603 60.722 61.300 0.041 0.000 1.057 211 I CB 2.232 40.265 38.000 0.056 0.000 1.240 211 I HN 0.006 nan 8.210 nan 0.000 0.423 212 T N 5.378 119.962 114.554 0.050 0.000 2.744 212 T HA 0.375 4.737 4.350 0.021 0.000 0.291 212 T C -0.173 174.588 174.700 0.101 0.000 0.957 212 T CA -0.379 61.761 62.100 0.067 0.000 1.002 212 T CB 1.159 70.048 68.868 0.035 0.000 0.919 212 T HN 0.183 nan 8.240 nan 0.000 0.468 213 V N 4.943 124.968 119.914 0.186 0.000 2.328 213 V HA 0.342 4.474 4.120 0.021 0.000 0.278 213 V C 0.153 176.363 176.094 0.194 0.000 1.021 213 V CA -0.667 61.746 62.300 0.188 0.000 0.838 213 V CB 1.026 33.026 31.823 0.295 0.000 0.999 213 V HN 1.010 nan 8.190 nan 0.000 0.447 214 D N 2.689 123.156 120.400 0.111 0.000 2.562 214 D HA 0.409 5.062 4.640 0.021 0.000 0.246 214 D C 0.006 176.349 176.300 0.071 0.000 1.347 214 D CA 0.133 54.191 54.000 0.096 0.000 0.800 214 D CB 0.901 41.744 40.800 0.072 0.000 1.111 214 D HN 0.543 nan 8.370 nan 0.000 0.508 215 A N 0.163 123.015 122.820 0.054 0.000 2.422 215 A HA 0.465 4.797 4.320 0.021 0.000 0.302 215 A C -0.920 176.673 177.584 0.015 0.000 1.041 215 A CA -0.792 51.274 52.037 0.049 0.000 0.708 215 A CB 1.215 20.250 19.000 0.057 0.000 1.257 215 A HN -0.004 nan 8.150 nan 0.000 0.414 216 D N 2.556 122.958 120.400 0.003 0.000 2.376 216 D HA -0.028 4.625 4.640 0.021 0.000 0.278 216 D C 1.274 177.580 176.300 0.011 0.000 1.384 216 D CA 0.646 54.630 54.000 -0.027 0.000 1.033 216 D CB 0.688 41.422 40.800 -0.110 0.000 1.102 216 D HN 0.814 nan 8.370 nan 0.000 0.530 217 E N 1.928 122.117 120.200 -0.017 0.000 2.418 217 E HA -0.242 4.120 4.350 0.021 0.000 0.197 217 E C 1.181 177.802 176.600 0.035 0.000 1.026 217 E CA 0.554 56.941 56.400 -0.022 0.000 0.862 217 E CB -0.095 29.558 29.700 -0.077 0.000 0.799 217 E HN 0.511 nan 8.360 nan 0.000 0.518 218 Y N 1.544 121.808 120.300 -0.060 0.000 2.475 218 Y HA 0.224 4.786 4.550 0.021 0.000 0.289 218 Y C 0.686 176.583 175.900 -0.006 0.000 1.121 218 Y CA -0.250 57.830 58.100 -0.034 0.000 1.257 218 Y CB 0.341 38.785 38.460 -0.027 0.000 1.026 218 Y HN -0.095 nan 8.280 nan 0.000 0.555 219 I N 5.069 125.648 120.570 0.016 0.000 2.578 219 I HA -0.008 4.175 4.170 0.021 0.000 0.286 219 I C 0.113 176.238 176.117 0.015 0.000 1.126 219 I CA 0.235 61.547 61.300 0.020 0.000 1.380 219 I CB 0.068 38.161 38.000 0.154 0.000 1.408 219 I HN 0.136 nan 8.210 nan 0.000 0.532 220 R N 5.224 125.694 120.500 -0.050 0.000 2.441 220 R HA 0.417 4.769 4.340 0.021 0.000 0.284 220 R C -0.919 175.516 176.300 0.225 0.000 1.070 220 R CA -0.725 55.371 56.100 -0.007 0.000 1.047 220 R CB 0.679 30.919 30.300 -0.100 0.000 1.016 220 R HN 0.419 nan 8.270 nan 0.000 0.477 221 H N 0.468 119.511 119.070 -0.045 0.000 2.488 221 H HA 0.291 4.859 4.556 0.020 0.000 0.322 221 H C 1.064 176.375 175.328 -0.028 0.000 1.078 221 H CA -0.366 55.665 56.048 -0.028 0.000 1.260 221 H CB 1.580 31.330 29.762 -0.020 0.000 1.425 221 H HN 0.985 nan 8.280 nan 0.000 0.471 222 G N 1.784 110.629 108.800 0.075 0.000 2.176 222 G HA2 -0.168 3.805 3.960 0.021 0.000 0.252 222 G HA3 -0.168 3.805 3.960 0.021 0.000 0.252 222 G C 0.482 175.393 174.900 0.018 0.000 1.024 222 G CA 0.046 45.166 45.100 0.033 0.000 0.755 222 G HN 0.922 nan 8.290 nan 0.000 0.507 223 A N 0.038 122.867 122.820 0.014 0.000 2.445 223 A HA 0.718 5.051 4.320 0.021 0.000 0.242 223 A C 0.938 178.521 177.584 -0.001 0.000 1.075 223 A CA 1.230 53.267 52.037 0.000 0.000 0.777 223 A CB 0.373 19.367 19.000 -0.009 0.000 1.013 223 A HN 1.957 nan 8.150 nan 0.000 0.493 224 T N 0.313 114.866 114.554 -0.001 0.000 2.856 224 T HA 0.424 4.786 4.350 0.021 0.000 0.283 224 T C 0.644 175.346 174.700 0.004 0.000 1.008 224 T CA -0.516 61.584 62.100 0.001 0.000 0.997 224 T CB 1.113 69.981 68.868 0.001 0.000 0.992 224 T HN 0.810 nan 8.240 nan 0.000 0.454 225 L N 1.346 122.573 121.223 0.007 0.000 2.261 225 L HA 0.036 4.389 4.340 0.021 0.000 0.216 225 L C 1.693 178.570 176.870 0.013 0.000 1.114 225 L CA 1.884 56.732 54.840 0.013 0.000 0.777 225 L CB -0.750 41.318 42.059 0.014 0.000 0.910 225 L HN 0.761 nan 8.230 nan 0.000 0.440 226 D N -1.116 119.289 120.400 0.008 0.000 2.149 226 D HA -0.101 4.551 4.640 0.021 0.000 0.201 226 D C 2.365 178.669 176.300 0.006 0.000 0.972 226 D CA 1.425 55.429 54.000 0.007 0.000 0.835 226 D CB 0.136 40.939 40.800 0.005 0.000 0.966 226 D HN 0.575 nan 8.370 nan 0.000 0.476 227 S N -0.296 115.406 115.700 0.004 0.000 2.436 227 S HA -0.102 4.381 4.470 0.021 0.000 0.228 227 S C 1.961 176.564 174.600 0.004 0.000 1.014 227 S CA 0.430 58.631 58.200 0.001 0.000 0.950 227 S CB -0.127 63.071 63.200 -0.003 0.000 0.784 227 S HN 0.070 nan 8.310 nan 0.000 0.504 228 M N 3.000 122.606 119.600 0.009 0.000 2.086 228 M HA 0.143 4.635 4.480 0.021 0.000 0.261 228 M C 2.134 178.446 176.300 0.019 0.000 1.067 228 M CA 1.776 57.086 55.300 0.017 0.000 1.116 228 M CB -0.920 31.696 32.600 0.026 0.000 1.348 228 M HN 0.397 nan 8.290 nan 0.000 0.407 229 A N -0.904 121.926 122.820 0.017 0.000 2.119 229 A HA -0.083 4.249 4.320 0.021 0.000 0.217 229 A C 2.067 179.657 177.584 0.011 0.000 1.153 229 A CA 1.309 53.356 52.037 0.017 0.000 0.692 229 A CB -0.592 18.419 19.000 0.017 0.000 0.799 229 A HN 0.597 nan 8.150 nan 0.000 0.458 230 K N -0.482 119.922 120.400 0.007 0.000 2.305 230 K HA 0.196 4.529 4.320 0.021 0.000 0.199 230 K C 0.043 176.642 176.600 -0.002 0.000 1.047 230 K CA -0.120 56.168 56.287 0.002 0.000 0.976 230 K CB -0.178 32.322 32.500 -0.000 0.000 0.765 230 K HN 0.426 nan 8.250 nan 0.000 0.474 231 L N 2.002 123.225 121.223 -0.001 0.000 2.499 231 L HA -0.020 4.333 4.340 0.021 0.000 0.281 231 L C 0.537 177.399 176.870 -0.013 0.000 1.234 231 L CA 0.198 55.033 54.840 -0.008 0.000 0.839 231 L CB 0.159 42.216 42.059 -0.003 0.000 1.104 231 L HN 0.110 nan 8.230 nan 0.000 0.500 232 R N 2.156 122.639 120.500 -0.027 0.000 2.500 232 R HA 0.351 4.703 4.340 0.021 0.000 0.277 232 R C -2.295 173.973 176.300 -0.053 0.000 1.026 232 R CA -1.833 54.246 56.100 -0.036 0.000 1.058 232 R CB 0.434 30.709 30.300 -0.042 0.000 1.078 232 R HN 0.334 nan 8.270 nan 0.000 0.509 233 P HA -0.016 nan 4.420 nan 0.000 0.268 233 P C -0.470 176.742 177.300 -0.147 0.000 1.204 233 P CA 0.338 63.403 63.100 -0.060 0.000 0.768 233 P CB 0.924 32.608 31.700 -0.026 0.000 0.842 234 A N 1.915 124.559 122.820 -0.293 0.000 2.169 234 A HA 0.133 4.465 4.320 0.021 0.000 0.210 234 A C 0.938 178.068 177.584 -0.757 0.000 1.168 234 A CA 0.813 52.489 52.037 -0.602 0.000 0.813 234 A CB -0.641 17.827 19.000 -0.888 0.000 0.861 234 A HN 0.479 nan 8.150 nan 0.000 0.481 235 F N -0.862 119.038 119.950 -0.083 0.000 2.577 235 F HA 0.272 4.811 4.527 0.020 0.000 0.276 235 F C 0.276 176.031 175.800 -0.075 0.000 1.032 235 F CA -0.416 57.525 58.000 -0.099 0.000 1.297 235 F CB 0.369 39.285 39.000 -0.141 0.000 1.061 235 F HN 0.048 nan 8.300 nan 0.000 0.680 236 D N 0.416 120.870 120.400 0.090 0.000 2.440 236 D HA 0.226 4.879 4.640 0.021 0.000 0.239 236 D C 0.588 176.889 176.300 0.002 0.000 1.084 236 D CA -0.220 53.797 54.000 0.027 0.000 0.843 236 D CB 1.506 42.308 40.800 0.003 0.000 1.097 236 D HN -0.252 nan 8.370 nan 0.000 0.531 237 K N 1.751 122.149 120.400 -0.004 0.000 2.520 237 K HA -0.115 4.217 4.320 0.021 0.000 0.197 237 K C 0.511 177.105 176.600 -0.009 0.000 1.043 237 K CA 0.792 57.072 56.287 -0.012 0.000 0.944 237 K CB -0.092 32.403 32.500 -0.008 0.000 0.770 237 K HN 0.651 nan 8.250 nan 0.000 0.480 238 E N -1.596 118.600 120.200 -0.006 0.000 4.170 238 E HA 0.309 4.671 4.350 0.021 0.000 0.215 238 E C 0.311 176.908 176.600 -0.005 0.000 1.119 238 E CA -0.566 55.831 56.400 -0.005 0.000 1.396 238 E CB 0.434 30.132 29.700 -0.004 0.000 1.182 238 E HN 0.054 nan 8.360 nan 0.000 0.438 239 G N -0.242 108.557 108.800 -0.003 0.000 2.990 239 G HA2 0.303 4.276 3.960 0.021 0.000 0.208 239 G HA3 0.303 4.276 3.960 0.021 0.000 0.208 239 G C 0.230 175.134 174.900 0.008 0.000 1.334 239 G CA 0.127 45.227 45.100 -0.001 0.000 1.024 239 G HN 0.085 nan 8.290 nan 0.000 0.574 240 T N -1.689 112.873 114.554 0.014 0.000 2.955 240 T HA 0.206 4.569 4.350 0.021 0.000 0.251 240 T C 0.404 175.134 174.700 0.049 0.000 1.002 240 T CA 0.131 62.245 62.100 0.024 0.000 0.970 240 T CB 0.037 68.916 68.868 0.018 0.000 1.091 240 T HN 0.201 nan 8.240 nan 0.000 0.495 241 V N 3.789 123.749 119.914 0.077 0.000 2.498 241 V HA 0.555 4.688 4.120 0.021 0.000 0.279 241 V C 0.771 176.953 176.094 0.147 0.000 1.048 241 V CA -0.170 62.223 62.300 0.156 0.000 0.967 241 V CB 0.855 32.808 31.823 0.217 0.000 0.988 241 V HN 0.671 nan 8.190 nan 0.000 0.473 242 T N 1.571 116.205 114.554 0.132 0.000 2.831 242 T HA 0.679 5.041 4.350 0.021 0.000 0.287 242 T C 1.058 175.793 174.700 0.058 0.000 1.070 242 T CA -0.036 62.082 62.100 0.030 0.000 1.010 242 T CB 1.890 70.769 68.868 0.018 0.000 1.264 242 T HN 0.627 nan 8.240 nan 0.000 0.532 243 A N 0.060 122.871 122.820 -0.014 0.000 2.019 243 A HA 0.222 4.555 4.320 0.021 0.000 0.219 243 A C 2.256 179.879 177.584 0.066 0.000 1.164 243 A CA 1.957 54.006 52.037 0.020 0.000 0.644 243 A CB -1.598 17.395 19.000 -0.011 0.000 0.805 243 A HN 1.125 nan 8.150 nan 0.000 0.449 244 G N 0.836 109.669 108.800 0.055 0.000 2.394 244 G HA2 -0.195 3.778 3.960 0.021 0.000 0.214 244 G HA3 -0.195 3.778 3.960 0.021 0.000 0.214 244 G C 1.078 176.034 174.900 0.094 0.000 1.176 244 G CA 1.043 46.179 45.100 0.060 0.000 0.786 244 G HN 0.765 nan 8.290 nan 0.000 0.533 245 N N 0.376 119.148 118.700 0.120 0.000 2.268 245 N HA 0.459 5.212 4.740 0.021 0.000 0.204 245 N C 0.292 175.915 175.510 0.188 0.000 1.124 245 N CA 0.283 53.427 53.050 0.156 0.000 0.838 245 N CB 0.409 38.985 38.487 0.149 0.000 0.994 245 N HN 0.330 nan 8.380 nan 0.000 0.489 246 A N 0.085 123.013 122.820 0.179 0.000 2.337 246 A HA 0.697 5.030 4.320 0.021 0.000 0.331 246 A C 0.409 177.965 177.584 -0.046 0.000 1.137 246 A CA -0.582 51.513 52.037 0.096 0.000 0.807 246 A CB 0.786 19.989 19.000 0.338 0.000 1.250 246 A HN 0.367 nan 8.150 nan 0.000 0.468 247 S N 0.772 116.301 115.700 -0.286 0.000 2.606 247 S HA 0.573 5.056 4.470 0.021 0.000 0.257 247 S C 0.665 175.191 174.600 -0.123 0.000 1.327 247 S CA 0.068 58.164 58.200 -0.173 0.000 0.984 247 S CB 0.567 63.576 63.200 -0.319 0.000 0.941 247 S HN 1.506 nan 8.310 nan 0.000 0.576 248 G N -0.697 108.032 108.800 -0.120 0.000 2.568 248 G HA2 0.599 4.571 3.960 0.021 0.000 0.293 248 G HA3 0.599 4.571 3.960 0.021 0.000 0.293 248 G C -1.109 173.647 174.900 -0.239 0.000 1.347 248 G CA -1.228 43.745 45.100 -0.211 0.000 1.039 248 G HN 0.716 nan 8.290 nan 0.000 0.523 249 L N 0.566 121.611 121.223 -0.298 0.000 2.305 249 L HA 0.461 4.814 4.340 0.021 0.000 0.284 249 L C -0.515 176.244 176.870 -0.185 0.000 1.013 249 L CA -0.533 54.113 54.840 -0.323 0.000 0.819 249 L CB 1.677 43.273 42.059 -0.771 0.000 1.227 249 L HN 0.466 nan 8.230 nan 0.000 0.417 250 N N 0.969 119.617 118.700 -0.088 0.000 2.525 250 N HA 0.515 5.267 4.740 0.021 0.000 0.270 250 N C -1.810 173.718 175.510 0.029 0.000 1.321 250 N CA -0.912 52.102 53.050 -0.059 0.000 0.797 250 N CB 2.086 40.467 38.487 -0.177 0.000 1.529 250 N HN 0.402 nan 8.380 nan 0.000 0.491 251 D N -0.289 120.146 120.400 0.058 0.000 2.340 251 D HA 0.775 5.428 4.640 0.021 0.000 0.240 251 D C 0.078 176.454 176.300 0.127 0.000 1.001 251 D CA -0.252 53.814 54.000 0.109 0.000 0.888 251 D CB 1.938 42.864 40.800 0.209 0.000 1.310 251 D HN 0.663 nan 8.370 nan 0.000 0.474 252 G N -0.884 107.933 108.800 0.029 0.000 2.337 252 G HA2 0.603 4.576 3.960 0.021 0.000 0.298 252 G HA3 0.603 4.576 3.960 0.021 0.000 0.298 252 G C -2.009 172.825 174.900 -0.110 0.000 1.335 252 G CA -0.140 44.945 45.100 -0.025 0.000 0.875 252 G HN 0.677 nan 8.290 nan 0.000 0.579 253 A N -1.323 121.428 122.820 -0.114 0.000 2.604 253 A HA 1.147 5.480 4.320 0.021 0.000 0.295 253 A C -0.386 177.157 177.584 -0.069 0.000 1.067 253 A CA 0.386 52.359 52.037 -0.107 0.000 0.683 253 A CB 1.336 20.250 19.000 -0.143 0.000 1.281 253 A HN 2.661 nan 8.150 nan 0.000 0.407 254 A N -0.208 122.577 122.820 -0.057 0.000 2.574 254 A HA 1.049 5.382 4.320 0.021 0.000 0.297 254 A C -0.476 177.088 177.584 -0.034 0.000 1.062 254 A CA 0.145 52.164 52.037 -0.030 0.000 0.686 254 A CB 1.117 20.104 19.000 -0.023 0.000 1.285 254 A HN 2.728 nan 8.150 nan 0.000 0.403 255 A N -0.149 122.662 122.820 -0.014 0.000 2.588 255 A HA 1.057 5.390 4.320 0.021 0.000 0.290 255 A C -0.574 177.003 177.584 -0.012 0.000 1.136 255 A CA -0.069 51.950 52.037 -0.029 0.000 0.681 255 A CB 0.986 19.964 19.000 -0.037 0.000 1.282 255 A HN 2.666 nan 8.150 nan 0.000 0.421 256 A N -0.079 122.723 122.820 -0.031 0.000 2.475 256 A HA 0.714 5.047 4.320 0.021 0.000 0.301 256 A C -1.305 176.260 177.584 -0.033 0.000 1.059 256 A CA -0.389 51.632 52.037 -0.026 0.000 0.710 256 A CB 1.215 20.191 19.000 -0.040 0.000 1.288 256 A HN 1.262 nan 8.150 nan 0.000 0.408 257 L N 2.435 123.645 121.223 -0.023 0.000 2.276 257 L HA 0.485 4.837 4.340 0.021 0.000 0.286 257 L C -1.453 175.401 176.870 -0.027 0.000 1.061 257 L CA -0.687 54.139 54.840 -0.023 0.000 0.807 257 L CB 0.926 42.979 42.059 -0.010 0.000 1.177 257 L HN 0.626 nan 8.230 nan 0.000 0.429 258 L N 6.321 127.526 121.223 -0.030 0.000 2.334 258 L HA 0.685 5.037 4.340 0.021 0.000 0.273 258 L C 0.019 176.878 176.870 -0.018 0.000 1.013 258 L CA -0.265 54.558 54.840 -0.029 0.000 0.816 258 L CB 1.710 43.746 42.059 -0.039 0.000 1.278 258 L HN 0.722 nan 8.230 nan 0.000 0.431 259 M N -0.061 119.532 119.600 -0.013 0.000 2.956 259 M HA 0.487 4.979 4.480 0.021 0.000 0.272 259 M C -0.843 175.456 176.300 -0.003 0.000 1.132 259 M CA -0.760 54.536 55.300 -0.006 0.000 0.805 259 M CB 1.778 34.376 32.600 -0.004 0.000 1.639 259 M HN 0.436 nan 8.290 nan 0.000 0.520 260 S N -0.209 115.492 115.700 0.001 0.000 2.593 260 S HA 0.203 4.686 4.470 0.021 0.000 0.269 260 S C 0.601 175.204 174.600 0.005 0.000 1.334 260 S CA 0.388 58.590 58.200 0.004 0.000 1.015 260 S CB 1.390 64.594 63.200 0.007 0.000 0.912 260 S HN 0.935 nan 8.310 nan 0.000 0.541 261 E N 1.485 121.689 120.200 0.007 0.000 2.058 261 E HA -0.178 4.184 4.350 0.021 0.000 0.194 261 E C 2.277 178.882 176.600 0.008 0.000 0.997 261 E CA 1.320 57.725 56.400 0.008 0.000 0.801 261 E CB -0.584 29.123 29.700 0.012 0.000 0.746 261 E HN 0.861 nan 8.360 nan 0.000 0.450 262 A N 0.981 123.807 122.820 0.008 0.000 1.892 262 A HA -0.299 4.034 4.320 0.021 0.000 0.218 262 A C 2.031 179.619 177.584 0.007 0.000 1.188 262 A CA 2.066 54.108 52.037 0.008 0.000 0.631 262 A CB -0.701 18.304 19.000 0.008 0.000 0.822 262 A HN 0.373 nan 8.150 nan 0.000 0.447 263 E N -0.132 120.071 120.200 0.006 0.000 2.051 263 E HA -0.078 4.285 4.350 0.021 0.000 0.192 263 E C 2.059 178.662 176.600 0.005 0.000 0.991 263 E CA 1.523 57.926 56.400 0.005 0.000 0.799 263 E CB -0.398 29.305 29.700 0.004 0.000 0.748 263 E HN 0.503 nan 8.360 nan 0.000 0.449 264 A N 0.170 122.992 122.820 0.004 0.000 1.883 264 A HA -0.239 4.094 4.320 0.021 0.000 0.217 264 A C 2.426 180.013 177.584 0.005 0.000 1.186 264 A CA 2.121 54.160 52.037 0.004 0.000 0.624 264 A CB -1.160 17.841 19.000 0.002 0.000 0.822 264 A HN 0.360 nan 8.150 nan 0.000 0.444 265 S N -0.681 115.023 115.700 0.006 0.000 2.382 265 S HA -0.157 4.326 4.470 0.021 0.000 0.228 265 S C 2.077 176.681 174.600 0.006 0.000 1.027 265 S CA 1.310 59.514 58.200 0.007 0.000 0.991 265 S CB -0.353 62.852 63.200 0.008 0.000 0.823 265 S HN 0.614 nan 8.310 nan 0.000 0.469 266 R N 0.088 120.592 120.500 0.006 0.000 2.235 266 R HA 0.139 4.491 4.340 0.021 0.000 0.213 266 R C 1.829 178.133 176.300 0.006 0.000 1.059 266 R CA 0.836 56.939 56.100 0.006 0.000 0.997 266 R CB -0.068 30.236 30.300 0.006 0.000 0.884 266 R HN 0.389 nan 8.270 nan 0.000 0.462 267 R N -0.484 120.020 120.500 0.006 0.000 2.393 267 R HA 0.150 4.503 4.340 0.021 0.000 0.244 267 R C 0.668 176.972 176.300 0.007 0.000 0.920 267 R CA 0.420 56.524 56.100 0.006 0.000 1.076 267 R CB 0.957 31.260 30.300 0.006 0.000 1.119 267 R HN 0.213 nan 8.270 nan 0.000 0.524 268 G N 2.041 110.844 108.800 0.007 0.000 2.249 268 G HA2 -0.286 3.687 3.960 0.021 0.000 0.273 268 G HA3 -0.286 3.687 3.960 0.021 0.000 0.273 268 G C 0.081 174.985 174.900 0.008 0.000 1.036 268 G CA 0.097 45.202 45.100 0.007 0.000 0.824 268 G HN 0.276 nan 8.290 nan 0.000 0.504 269 I N -0.206 120.368 120.570 0.007 0.000 2.396 269 I HA 0.357 4.539 4.170 0.021 0.000 0.292 269 I C 0.484 176.604 176.117 0.005 0.000 0.999 269 I CA -0.791 60.513 61.300 0.007 0.000 1.310 269 I CB 1.651 39.654 38.000 0.005 0.000 1.404 269 I HN 0.136 nan 8.210 nan 0.000 0.496 270 Q N 8.758 128.561 119.800 0.005 0.000 2.398 270 Q HA 0.417 4.770 4.340 0.021 0.000 0.251 270 Q C -2.532 173.464 176.000 -0.006 0.000 0.999 270 Q CA -1.847 53.957 55.803 0.002 0.000 0.874 270 Q CB 1.034 29.776 28.738 0.005 0.000 1.215 270 Q HN 0.209 nan 8.270 nan 0.000 0.470 271 P HA 0.017 nan 4.420 nan 0.000 0.271 271 P C 0.087 177.360 177.300 -0.045 0.000 1.218 271 P CA -0.485 62.601 63.100 -0.025 0.000 0.780 271 P CB 0.738 32.429 31.700 -0.015 0.000 0.901 272 L N 0.900 122.074 121.223 -0.082 0.000 2.191 272 L HA 0.149 4.501 4.340 0.021 0.000 0.212 272 L C 1.319 178.138 176.870 -0.084 0.000 1.103 272 L CA 1.610 56.370 54.840 -0.133 0.000 0.769 272 L CB -1.477 40.436 42.059 -0.244 0.000 0.908 272 L HN 0.701 nan 8.230 nan 0.000 0.438 273 G N -1.718 107.052 108.800 -0.049 0.000 2.387 273 G HA2 0.335 4.308 3.960 0.021 0.000 0.294 273 G HA3 0.335 4.308 3.960 0.021 0.000 0.294 273 G C -1.375 173.528 174.900 0.005 0.000 1.509 273 G CA -0.914 44.179 45.100 -0.013 0.000 0.806 273 G HN -0.049 nan 8.290 nan 0.000 0.546 274 R N 0.507 121.027 120.500 0.034 0.000 2.346 274 R HA 0.576 4.929 4.340 0.021 0.000 0.311 274 R C -0.263 176.064 176.300 0.044 0.000 0.983 274 R CA -0.816 55.306 56.100 0.037 0.000 0.880 274 R CB 0.781 31.112 30.300 0.050 0.000 1.100 274 R HN 0.412 nan 8.270 nan 0.000 0.453 275 I N 6.452 127.039 120.570 0.028 0.000 2.329 275 I HA -0.029 4.153 4.170 0.021 0.000 0.295 275 I C 1.442 177.570 176.117 0.018 0.000 1.109 275 I CA -0.091 61.228 61.300 0.032 0.000 1.297 275 I CB 1.420 39.436 38.000 0.027 0.000 1.433 275 I HN 0.597 nan 8.210 nan 0.000 0.509 276 V N 4.919 124.822 119.914 -0.020 0.000 2.878 276 V HA 0.076 4.208 4.120 0.021 0.000 0.250 276 V C 0.794 176.804 176.094 -0.140 0.000 1.075 276 V CA 1.526 63.758 62.300 -0.114 0.000 1.096 276 V CB 0.286 31.962 31.823 -0.244 0.000 0.724 276 V HN 0.837 nan 8.190 nan 0.000 0.467 277 S N -0.823 114.826 115.700 -0.084 0.000 2.636 277 S HA 0.562 5.045 4.470 0.021 0.000 0.266 277 S C -1.386 173.301 174.600 0.143 0.000 1.147 277 S CA -0.276 57.915 58.200 -0.016 0.000 0.815 277 S CB 1.177 64.276 63.200 -0.167 0.000 1.119 277 S HN 1.283 nan 8.310 nan 0.000 0.470 278 W N 0.258 121.528 121.300 -0.050 0.000 3.074 278 W HA 0.846 5.523 4.660 0.027 0.000 0.332 278 W C -1.740 174.775 176.519 -0.007 0.000 1.253 278 W CA -0.833 56.502 57.345 -0.016 0.000 1.180 278 W CB 0.982 30.439 29.460 -0.005 0.000 1.445 278 W HN 1.550 nan 8.180 nan 0.000 0.573 279 A N 1.230 123.952 122.820 -0.163 0.000 2.594 279 A HA 0.638 4.971 4.320 0.021 0.000 0.296 279 A C -1.662 175.880 177.584 -0.071 0.000 1.061 279 A CA -0.414 51.325 52.037 -0.495 0.000 0.689 279 A CB 1.661 20.479 19.000 -0.304 0.000 1.280 279 A HN 0.758 nan 8.150 nan 0.000 0.406 280 T N 0.713 115.193 114.554 -0.124 0.000 2.881 280 T HA 0.663 5.026 4.350 0.021 0.000 0.290 280 T C -1.367 173.345 174.700 0.019 0.000 1.000 280 T CA -0.265 61.893 62.100 0.096 0.000 0.978 280 T CB 0.956 70.001 68.868 0.295 0.000 0.997 280 T HN 1.181 nan 8.240 nan 0.000 0.443 281 V N 2.995 122.933 119.914 0.040 0.000 3.007 281 V HA 0.843 4.975 4.120 0.021 0.000 0.311 281 V C 0.748 176.867 176.094 0.041 0.000 1.120 281 V CA -0.949 61.364 62.300 0.021 0.000 0.980 281 V CB 2.244 34.069 31.823 0.003 0.000 1.033 281 V HN 1.045 nan 8.190 nan 0.000 0.429 282 G N 0.826 109.645 108.800 0.031 0.000 2.412 282 G HA2 0.728 4.701 3.960 0.021 0.000 0.318 282 G HA3 0.728 4.701 3.960 0.021 0.000 0.318 282 G C -0.601 174.317 174.900 0.030 0.000 1.146 282 G CA -0.149 44.972 45.100 0.036 0.000 0.882 282 G HN 1.236 nan 8.290 nan 0.000 0.501 283 V N -1.524 118.412 119.914 0.037 0.000 3.165 283 V HA 0.601 4.734 4.120 0.021 0.000 0.309 283 V C -0.542 175.572 176.094 0.034 0.000 1.267 283 V CA -1.303 61.019 62.300 0.036 0.000 1.067 283 V CB 1.741 33.593 31.823 0.049 0.000 1.082 283 V HN 0.601 nan 8.190 nan 0.000 0.451 284 D N 1.560 121.981 120.400 0.035 0.000 2.487 284 D HA 0.198 4.850 4.640 0.021 0.000 0.243 284 D C -1.661 174.678 176.300 0.065 0.000 1.154 284 D CA -0.976 53.047 54.000 0.038 0.000 0.876 284 D CB 1.916 42.738 40.800 0.036 0.000 1.161 284 D HN 0.407 nan 8.370 nan 0.000 0.478 285 P HA -0.154 nan 4.420 nan 0.000 0.217 285 P C 1.012 178.394 177.300 0.136 0.000 1.148 285 P CA 1.376 64.588 63.100 0.187 0.000 0.828 285 P CB 0.262 32.166 31.700 0.341 0.000 0.783 286 K N -0.586 119.829 120.400 0.025 0.000 2.148 286 K HA -0.013 4.320 4.320 0.021 0.000 0.204 286 K C 0.935 177.520 176.600 -0.026 0.000 1.050 286 K CA 1.288 57.514 56.287 -0.102 0.000 0.942 286 K CB -0.117 32.246 32.500 -0.228 0.000 0.724 286 K HN 0.143 nan 8.250 nan 0.000 0.446 287 V N -0.251 119.669 119.914 0.010 0.000 2.802 287 V HA 0.114 4.246 4.120 0.021 0.000 0.350 287 V C 0.996 177.110 176.094 0.033 0.000 1.233 287 V CA -0.506 61.807 62.300 0.021 0.000 1.337 287 V CB -0.005 31.859 31.823 0.068 0.000 1.497 287 V HN 0.138 nan 8.190 nan 0.000 0.616 288 M N 0.953 120.578 119.600 0.041 0.000 2.195 288 M HA 0.103 4.595 4.480 0.021 0.000 0.260 288 M C 1.752 178.080 176.300 0.047 0.000 1.066 288 M CA 2.552 57.889 55.300 0.061 0.000 1.089 288 M CB -1.467 31.185 32.600 0.087 0.000 1.377 288 M HN 0.320 nan 8.290 nan 0.000 0.411 289 G N -0.239 108.572 108.800 0.019 0.000 2.564 289 G HA2 -0.124 3.848 3.960 0.021 0.000 0.216 289 G HA3 -0.124 3.848 3.960 0.021 0.000 0.216 289 G C 1.428 176.313 174.900 -0.025 0.000 1.124 289 G CA 1.144 46.249 45.100 0.008 0.000 0.764 289 G HN 0.745 nan 8.290 nan 0.000 0.550 290 T N -2.852 111.696 114.554 -0.010 0.000 3.107 290 T HA 0.273 4.635 4.350 0.021 0.000 0.249 290 T C 2.275 176.987 174.700 0.020 0.000 1.096 290 T CA 0.903 62.994 62.100 -0.016 0.000 1.012 290 T CB 0.456 69.358 68.868 0.056 0.000 0.977 290 T HN 0.123 nan 8.240 nan 0.000 0.527 291 G N 2.938 111.762 108.800 0.040 0.000 2.513 291 G HA2 -0.167 3.806 3.960 0.021 0.000 0.219 291 G HA3 -0.167 3.806 3.960 0.021 0.000 0.219 291 G C -0.574 174.360 174.900 0.057 0.000 1.160 291 G CA 0.835 45.968 45.100 0.056 0.000 0.767 291 G HN 0.472 nan 8.290 nan 0.000 0.571 292 P HA -0.032 nan 4.420 nan 0.000 0.221 292 P C 1.797 179.132 177.300 0.059 0.000 1.145 292 P CA 0.595 63.750 63.100 0.092 0.000 0.795 292 P CB -0.032 31.744 31.700 0.127 0.000 0.775 293 I N 0.845 121.423 120.570 0.013 0.000 2.090 293 I HA -0.160 4.022 4.170 0.021 0.000 0.236 293 I C -0.360 175.752 176.117 -0.009 0.000 1.064 293 I CA 2.008 63.292 61.300 -0.027 0.000 1.324 293 I CB -2.095 35.897 38.000 -0.014 0.000 1.044 293 I HN 0.039 nan 8.210 nan 0.000 0.399 294 P HA -0.114 nan 4.420 nan 0.000 0.219 294 P C 1.322 178.626 177.300 0.007 0.000 1.150 294 P CA 1.805 64.909 63.100 0.006 0.000 0.814 294 P CB -0.019 31.688 31.700 0.012 0.000 0.787 295 A N 0.171 123.008 122.820 0.028 0.000 1.898 295 A HA -0.108 4.224 4.320 0.021 0.000 0.216 295 A C 2.491 180.105 177.584 0.050 0.000 1.181 295 A CA 1.953 54.011 52.037 0.035 0.000 0.620 295 A CB -1.452 17.591 19.000 0.072 0.000 0.819 295 A HN 0.148 nan 8.150 nan 0.000 0.442 296 S N -0.532 115.217 115.700 0.082 0.000 2.368 296 S HA -0.130 4.353 4.470 0.021 0.000 0.224 296 S C 2.104 176.754 174.600 0.083 0.000 1.029 296 S CA 1.254 59.532 58.200 0.130 0.000 0.988 296 S CB -0.302 63.014 63.200 0.193 0.000 0.838 296 S HN 0.570 nan 8.310 nan 0.000 0.462 297 R N 1.053 121.571 120.500 0.030 0.000 2.081 297 R HA -0.007 4.345 4.340 0.021 0.000 0.235 297 R C 2.384 178.685 176.300 0.001 0.000 1.131 297 R CA 0.905 57.013 56.100 0.013 0.000 0.960 297 R CB -0.193 30.099 30.300 -0.012 0.000 0.856 297 R HN 0.131 nan 8.270 nan 0.000 0.436 298 K N 0.748 121.135 120.400 -0.021 0.000 2.057 298 K HA -0.082 4.251 4.320 0.021 0.000 0.207 298 K C 1.948 178.498 176.600 -0.083 0.000 1.049 298 K CA 1.615 57.865 56.287 -0.063 0.000 0.931 298 K CB -0.278 32.167 32.500 -0.092 0.000 0.714 298 K HN 0.148 nan 8.250 nan 0.000 0.440 299 A N 1.310 124.095 122.820 -0.057 0.000 1.877 299 A HA -0.131 4.202 4.320 0.021 0.000 0.216 299 A C 2.418 179.966 177.584 -0.060 0.000 1.186 299 A CA 1.310 53.308 52.037 -0.065 0.000 0.620 299 A CB -0.652 18.355 19.000 0.012 0.000 0.822 299 A HN 0.269 nan 8.150 nan 0.000 0.443 300 L N -0.777 120.464 121.223 0.029 0.000 2.012 300 L HA -0.251 4.101 4.340 0.021 0.000 0.210 300 L C 2.748 179.623 176.870 0.009 0.000 1.073 300 L CA 2.062 56.953 54.840 0.085 0.000 0.748 300 L CB -0.574 41.591 42.059 0.176 0.000 0.891 300 L HN 0.636 nan 8.230 nan 0.000 0.431 301 E N 0.404 120.601 120.200 -0.006 0.000 2.058 301 E HA -0.260 4.103 4.350 0.021 0.000 0.194 301 E C 2.354 178.907 176.600 -0.077 0.000 0.997 301 E CA 1.254 57.638 56.400 -0.026 0.000 0.801 301 E CB 0.029 29.713 29.700 -0.028 0.000 0.746 301 E HN 0.334 nan 8.360 nan 0.000 0.450 302 R N -0.384 120.046 120.500 -0.117 0.000 2.159 302 R HA -0.101 4.251 4.340 0.021 0.000 0.237 302 R C 2.178 178.356 176.300 -0.204 0.000 1.131 302 R CA 1.033 57.042 56.100 -0.152 0.000 0.982 302 R CB -0.148 30.040 30.300 -0.186 0.000 0.868 302 R HN 0.183 nan 8.270 nan 0.000 0.453 303 A N -0.386 122.256 122.820 -0.296 0.000 2.123 303 A HA 0.164 4.496 4.320 0.021 0.000 0.214 303 A C 1.427 178.723 177.584 -0.481 0.000 1.152 303 A CA 0.870 52.568 52.037 -0.565 0.000 0.728 303 A CB 0.014 18.375 19.000 -1.065 0.000 0.814 303 A HN 0.431 nan 8.150 nan 0.000 0.464 304 G N -2.806 105.874 108.800 -0.201 0.000 2.147 304 G HA2 -0.222 3.751 3.960 0.021 0.000 0.244 304 G HA3 -0.222 3.751 3.960 0.021 0.000 0.244 304 G C -0.305 174.713 174.900 0.196 0.000 1.005 304 G CA 0.245 45.334 45.100 -0.018 0.000 0.713 304 G HN 0.346 nan 8.290 nan 0.000 0.515 305 W N 0.550 121.866 121.300 0.026 0.000 2.570 305 W HA 0.694 5.365 4.660 0.018 0.000 0.337 305 W C 0.620 177.162 176.519 0.038 0.000 1.067 305 W CA -1.680 55.686 57.345 0.036 0.000 1.229 305 W CB 0.926 30.414 29.460 0.047 0.000 1.355 305 W HN -0.006 nan 8.180 nan 0.000 0.555 306 K N 1.923 122.479 120.400 0.259 0.000 2.098 306 K HA 0.288 4.621 4.320 0.021 0.000 0.257 306 K C 1.306 178.005 176.600 0.166 0.000 0.999 306 K CA -0.669 55.713 56.287 0.158 0.000 0.924 306 K CB 1.475 34.032 32.500 0.094 0.000 1.028 306 K HN 0.305 nan 8.250 nan 0.000 0.466 307 I N 1.195 121.852 120.570 0.146 0.000 2.151 307 I HA -0.273 3.909 4.170 0.021 0.000 0.243 307 I C 2.116 178.330 176.117 0.161 0.000 1.080 307 I CA 1.788 63.197 61.300 0.182 0.000 1.339 307 I CB -0.399 37.678 38.000 0.129 0.000 1.039 307 I HN 0.924 nan 8.210 nan 0.000 0.409 308 G N -0.183 108.676 108.800 0.099 0.000 2.535 308 G HA2 -0.191 3.781 3.960 0.021 0.000 0.218 308 G HA3 -0.191 3.781 3.960 0.021 0.000 0.218 308 G C 1.146 176.047 174.900 0.002 0.000 1.122 308 G CA 0.538 45.675 45.100 0.061 0.000 0.769 308 G HN 0.326 nan 8.290 nan 0.000 0.549 309 D N 0.214 120.594 120.400 -0.034 0.000 2.269 309 D HA 0.011 4.664 4.640 0.021 0.000 0.208 309 D C 1.312 177.464 176.300 -0.246 0.000 0.963 309 D CA 0.091 53.984 54.000 -0.179 0.000 0.864 309 D CB 0.099 40.716 40.800 -0.305 0.000 0.936 309 D HN 0.248 nan 8.370 nan 0.000 0.505 310 L N 1.671 122.821 121.223 -0.122 0.000 2.499 310 L HA -0.003 4.350 4.340 0.021 0.000 0.273 310 L C 1.268 178.074 176.870 -0.106 0.000 1.195 310 L CA 0.081 54.853 54.840 -0.112 0.000 0.882 310 L CB 0.735 42.816 42.059 0.037 0.000 1.133 310 L HN -0.179 nan 8.230 nan 0.000 0.483 311 D N 2.398 122.718 120.400 -0.132 0.000 2.355 311 D HA 0.200 4.852 4.640 0.021 0.000 0.206 311 D C -0.195 176.050 176.300 -0.091 0.000 1.010 311 D CA 0.612 54.551 54.000 -0.101 0.000 0.875 311 D CB 0.978 41.715 40.800 -0.104 0.000 0.966 311 D HN 0.134 nan 8.370 nan 0.000 0.512 312 L N 0.430 121.592 121.223 -0.102 0.000 2.549 312 L HA 0.326 4.678 4.340 0.021 0.000 0.259 312 L C -1.683 175.096 176.870 -0.152 0.000 0.934 312 L CA -0.670 54.103 54.840 -0.111 0.000 0.865 312 L CB 2.461 44.477 42.059 -0.071 0.000 1.352 312 L HN -0.349 nan 8.230 nan 0.000 0.410 313 V N 3.019 122.794 119.914 -0.230 0.000 2.760 313 V HA 0.591 4.723 4.120 0.021 0.000 0.309 313 V C -0.951 175.001 176.094 -0.237 0.000 1.077 313 V CA -0.687 61.413 62.300 -0.335 0.000 0.910 313 V CB 2.188 33.527 31.823 -0.808 0.000 1.008 313 V HN 0.635 nan 8.190 nan 0.000 0.424 314 E N 3.121 123.231 120.200 -0.150 0.000 2.121 314 E HA 0.565 4.928 4.350 0.021 0.000 0.255 314 E C -0.418 176.164 176.600 -0.031 0.000 0.906 314 E CA -0.255 56.107 56.400 -0.063 0.000 0.745 314 E CB 1.867 31.565 29.700 -0.003 0.000 1.155 314 E HN 0.776 nan 8.360 nan 0.000 0.424 315 A N 3.594 126.402 122.820 -0.021 0.000 2.253 315 A HA 0.241 4.573 4.320 0.021 0.000 0.316 315 A C 0.020 177.683 177.584 0.132 0.000 1.327 315 A CA -0.694 51.403 52.037 0.099 0.000 0.917 315 A CB 0.315 19.434 19.000 0.197 0.000 1.162 315 A HN 0.438 nan 8.150 nan 0.000 0.535 316 D N 1.869 122.347 120.400 0.131 0.000 2.449 316 D HA 0.091 4.744 4.640 0.021 0.000 0.236 316 D C 0.065 176.457 176.300 0.154 0.000 1.149 316 D CA 0.781 54.867 54.000 0.143 0.000 0.878 316 D CB 0.611 41.504 40.800 0.155 0.000 1.198 316 D HN 0.573 nan 8.370 nan 0.000 0.446 317 E N 2.548 122.845 120.200 0.163 0.000 2.490 317 E HA 0.329 4.692 4.350 0.021 0.000 0.232 317 E C 0.475 177.076 176.600 0.002 0.000 1.091 317 E CA -0.546 55.937 56.400 0.139 0.000 1.050 317 E CB 0.956 30.804 29.700 0.247 0.000 1.342 317 E HN 0.509 nan 8.360 nan 0.000 0.454 318 A N 2.149 124.922 122.820 -0.079 0.000 1.883 318 A HA -0.072 4.261 4.320 0.021 0.000 0.217 318 A C 0.374 177.554 177.584 -0.674 0.000 1.186 318 A CA 1.249 53.045 52.037 -0.401 0.000 0.624 318 A CB -0.039 18.861 19.000 -0.167 0.000 0.822 318 A HN 0.417 nan 8.150 nan 0.000 0.444 319 F N -4.316 115.587 119.950 -0.079 0.000 2.608 319 F HA 0.563 5.104 4.527 0.022 0.000 0.309 319 F C 1.067 176.789 175.800 -0.131 0.000 1.103 319 F CA -0.490 57.471 58.000 -0.065 0.000 0.954 319 F CB 1.513 40.465 39.000 -0.080 0.000 1.267 319 F HN 0.106 nan 8.300 nan 0.000 0.444 320 A N 1.980 124.835 122.820 0.058 0.000 1.915 320 A HA -0.235 4.098 4.320 0.021 0.000 0.220 320 A C 2.283 179.668 177.584 -0.333 0.000 1.198 320 A CA 2.808 54.720 52.037 -0.209 0.000 0.647 320 A CB -1.208 17.803 19.000 0.019 0.000 0.825 320 A HN 1.001 nan 8.150 nan 0.000 0.456 321 A N -0.099 122.647 122.820 -0.123 0.000 1.892 321 A HA -0.256 4.077 4.320 0.021 0.000 0.218 321 A C 2.154 179.591 177.584 -0.246 0.000 1.188 321 A CA 2.452 54.394 52.037 -0.159 0.000 0.631 321 A CB -0.728 18.209 19.000 -0.105 0.000 0.822 321 A HN 0.799 nan 8.150 nan 0.000 0.447 322 Q N -0.285 119.408 119.800 -0.177 0.000 2.083 322 Q HA 0.215 4.568 4.340 0.021 0.000 0.198 322 Q C 1.943 177.786 176.000 -0.262 0.000 0.969 322 Q CA 1.907 57.580 55.803 -0.216 0.000 0.838 322 Q CB -1.004 27.688 28.738 -0.076 0.000 0.900 322 Q HN 0.468 nan 8.270 nan 0.000 0.436 323 A N 0.638 123.304 122.820 -0.257 0.000 1.917 323 A HA -0.221 4.112 4.320 0.021 0.000 0.219 323 A C 2.343 179.724 177.584 -0.338 0.000 1.182 323 A CA 1.612 53.487 52.037 -0.271 0.000 0.633 323 A CB -1.280 17.494 19.000 -0.376 0.000 0.819 323 A HN 0.634 nan 8.150 nan 0.000 0.448 324 C N -1.296 117.697 119.300 -0.512 0.000 2.440 324 C HA 0.112 4.584 4.460 0.021 0.000 0.278 324 C C 3.322 178.124 174.990 -0.314 0.000 1.295 324 C CA 0.604 59.424 59.018 -0.330 0.000 1.738 324 C CB -1.361 26.207 27.740 -0.286 0.000 1.987 324 C HN 0.717 nan 8.230 nan 0.000 0.492 325 A N 0.459 122.951 122.820 -0.548 0.000 1.877 325 A HA -0.121 4.212 4.320 0.021 0.000 0.216 325 A C 2.288 179.405 177.584 -0.778 0.000 1.186 325 A CA 2.305 53.686 52.037 -1.094 0.000 0.620 325 A CB -0.829 17.156 19.000 -1.692 0.000 0.822 325 A HN 0.354 nan 8.150 nan 0.000 0.443 326 V N 0.922 120.566 119.914 -0.449 0.000 2.261 326 V HA -0.277 3.855 4.120 0.021 0.000 0.246 326 V C 2.327 178.319 176.094 -0.169 0.000 1.047 326 V CA 2.248 64.406 62.300 -0.237 0.000 1.015 326 V CB -1.094 30.699 31.823 -0.050 0.000 0.642 326 V HN 0.548 nan 8.190 nan 0.000 0.446 327 N N 0.222 118.919 118.700 -0.005 0.000 2.149 327 N HA -0.159 4.594 4.740 0.021 0.000 0.188 327 N C 1.810 177.299 175.510 -0.035 0.000 1.019 327 N CA 1.363 54.485 53.050 0.120 0.000 0.857 327 N CB -0.309 38.364 38.487 0.310 0.000 0.997 327 N HN 0.515 nan 8.380 nan 0.000 0.426 328 K N 0.280 120.656 120.400 -0.039 0.000 2.097 328 K HA -0.074 4.259 4.320 0.021 0.000 0.205 328 K C 1.526 178.148 176.600 0.037 0.000 1.050 328 K CA 0.836 57.143 56.287 0.033 0.000 0.938 328 K CB -0.024 32.548 32.500 0.120 0.000 0.718 328 K HN 0.215 nan 8.250 nan 0.000 0.442 329 D N 1.053 121.455 120.400 0.003 0.000 2.097 329 D HA -0.111 4.542 4.640 0.021 0.000 0.197 329 D C 1.903 178.122 176.300 -0.135 0.000 0.984 329 D CA 0.994 55.021 54.000 0.046 0.000 0.826 329 D CB 0.190 41.057 40.800 0.112 0.000 0.973 329 D HN 0.097 nan 8.370 nan 0.000 0.460 330 L N -0.250 120.757 121.223 -0.360 0.000 2.156 330 L HA 0.018 4.371 4.340 0.021 0.000 0.208 330 L C 2.035 178.630 176.870 -0.458 0.000 1.095 330 L CA 1.014 55.490 54.840 -0.605 0.000 0.770 330 L CB -0.431 40.802 42.059 -1.378 0.000 0.914 330 L HN 0.281 nan 8.230 nan 0.000 0.439 331 G N -0.747 107.849 108.800 -0.339 0.000 2.179 331 G HA2 -0.263 3.710 3.960 0.021 0.000 0.260 331 G HA3 -0.263 3.710 3.960 0.021 0.000 0.260 331 G C -0.035 174.890 174.900 0.041 0.000 0.977 331 G CA 0.186 45.228 45.100 -0.097 0.000 0.641 331 G HN 0.369 nan 8.290 nan 0.000 0.533 332 W N 1.034 122.362 121.300 0.047 0.000 2.148 332 W HA 0.587 5.261 4.660 0.023 0.000 0.347 332 W C 0.106 176.648 176.519 0.039 0.000 1.288 332 W CA -2.132 55.238 57.345 0.040 0.000 1.252 332 W CB 0.195 29.681 29.460 0.043 0.000 1.156 332 W HN 0.095 nan 8.180 nan 0.000 0.580 333 D N 3.077 123.654 120.400 0.295 0.000 2.451 333 D HA 0.013 4.666 4.640 0.021 0.000 0.254 333 D C -1.317 175.068 176.300 0.142 0.000 1.204 333 D CA -1.519 52.582 54.000 0.168 0.000 0.896 333 D CB 1.150 42.004 40.800 0.089 0.000 1.136 333 D HN 0.083 nan 8.370 nan 0.000 0.499 334 P HA -0.126 nan 4.420 nan 0.000 0.222 334 P C 1.223 178.540 177.300 0.028 0.000 1.147 334 P CA 0.913 64.088 63.100 0.124 0.000 0.790 334 P CB 0.080 31.865 31.700 0.141 0.000 0.780 335 S N -0.371 115.340 115.700 0.018 0.000 2.515 335 S HA -0.068 4.415 4.470 0.021 0.000 0.231 335 S C 1.597 176.173 174.600 -0.040 0.000 0.987 335 S CA 0.467 58.659 58.200 -0.013 0.000 0.936 335 S CB -1.319 61.877 63.200 -0.005 0.000 0.766 335 S HN 0.350 nan 8.310 nan 0.000 0.528 336 I N -1.221 119.314 120.570 -0.057 0.000 3.956 336 I HA 0.454 4.637 4.170 0.021 0.000 0.333 336 I C -0.539 175.479 176.117 -0.166 0.000 1.302 336 I CA -0.460 60.781 61.300 -0.098 0.000 1.122 336 I CB 0.417 38.359 38.000 -0.097 0.000 1.013 336 I HN -0.023 nan 8.210 nan 0.000 0.405 337 V N 3.254 123.067 119.914 -0.168 0.000 2.394 337 V HA 0.306 4.439 4.120 0.021 0.000 0.282 337 V C 0.105 176.136 176.094 -0.106 0.000 1.031 337 V CA -0.446 61.724 62.300 -0.216 0.000 0.881 337 V CB 0.745 32.431 31.823 -0.229 0.000 0.982 337 V HN 0.544 nan 8.190 nan 0.000 0.451 338 N N 2.887 121.536 118.700 -0.085 0.000 2.714 338 N HA -0.156 4.596 4.740 0.021 0.000 0.252 338 N C 1.002 176.493 175.510 -0.032 0.000 1.014 338 N CA 0.841 53.875 53.050 -0.027 0.000 0.735 338 N CB -1.073 37.418 38.487 0.007 0.000 0.924 338 N HN 0.466 nan 8.380 nan 0.000 0.540 339 V N -0.294 119.594 119.914 -0.043 0.000 2.439 339 V HA -0.258 3.874 4.120 0.021 0.000 0.253 339 V C 1.441 177.511 176.094 -0.039 0.000 1.074 339 V CA 2.005 64.278 62.300 -0.046 0.000 1.076 339 V CB -0.116 31.677 31.823 -0.049 0.000 0.664 339 V HN 0.526 nan 8.190 nan 0.000 0.461 340 N N -0.087 118.612 118.700 -0.002 0.000 2.328 340 N HA 0.369 5.121 4.740 0.021 0.000 0.247 340 N C 0.455 176.041 175.510 0.126 0.000 1.165 340 N CA 0.899 53.951 53.050 0.003 0.000 0.873 340 N CB 0.897 39.351 38.487 -0.054 0.000 1.125 340 N HN 0.530 nan 8.380 nan 0.000 0.513 341 G N -0.926 107.915 108.800 0.067 0.000 2.730 341 G HA2 0.084 4.056 3.960 0.021 0.000 0.686 341 G HA3 0.084 4.056 3.960 0.021 0.000 0.686 341 G C -0.133 174.826 174.900 0.098 0.000 1.343 341 G CA -0.566 44.578 45.100 0.074 0.000 0.826 341 G HN 0.461 nan 8.290 nan 0.000 0.582 342 G N -1.496 107.353 108.800 0.082 0.000 3.251 342 G HA2 0.845 4.818 3.960 0.021 0.000 0.248 342 G HA3 0.845 4.818 3.960 0.021 0.000 0.248 342 G C 1.258 176.227 174.900 0.116 0.000 1.320 342 G CA 1.021 46.183 45.100 0.104 0.000 0.982 342 G HN 2.013 nan 8.290 nan 0.000 0.575 343 A N -0.691 122.210 122.820 0.135 0.000 1.972 343 A HA 0.024 4.357 4.320 0.021 0.000 0.219 343 A C 2.312 179.990 177.584 0.155 0.000 1.169 343 A CA 1.418 53.544 52.037 0.147 0.000 0.635 343 A CB -0.612 18.537 19.000 0.247 0.000 0.810 343 A HN 0.499 nan 8.150 nan 0.000 0.446 344 I N -0.733 119.928 120.570 0.153 0.000 2.315 344 I HA -0.307 3.875 4.170 0.021 0.000 0.251 344 I C 2.556 178.800 176.117 0.211 0.000 1.125 344 I CA 1.276 62.673 61.300 0.163 0.000 1.392 344 I CB -0.071 38.035 38.000 0.176 0.000 1.065 344 I HN 0.399 nan 8.210 nan 0.000 0.424 345 A N -0.654 122.272 122.820 0.178 0.000 2.167 345 A HA 0.277 4.610 4.320 0.021 0.000 0.208 345 A C 2.016 179.728 177.584 0.212 0.000 1.198 345 A CA 0.122 52.239 52.037 0.134 0.000 0.863 345 A CB 0.044 19.091 19.000 0.079 0.000 0.904 345 A HN 0.307 nan 8.150 nan 0.000 0.484 346 I N -1.485 119.221 120.570 0.227 0.000 3.445 346 I HA 0.369 4.552 4.170 0.021 0.000 0.288 346 I C 1.127 177.346 176.117 0.169 0.000 1.198 346 I CA 0.963 62.350 61.300 0.145 0.000 1.417 346 I CB 0.632 38.621 38.000 -0.019 0.000 1.205 346 I HN 0.410 nan 8.210 nan 0.000 0.448 347 G N 0.411 109.266 108.800 0.091 0.000 2.362 347 G HA2 -0.050 3.922 3.960 0.021 0.000 0.656 347 G HA3 -0.050 3.922 3.960 0.021 0.000 0.656 347 G C -1.157 173.702 174.900 -0.067 0.000 1.376 347 G CA -0.762 44.225 45.100 -0.190 0.000 0.971 347 G HN 0.257 nan 8.290 nan 0.000 0.636 348 H N 1.174 120.118 119.070 -0.209 0.000 2.538 348 H HA 0.403 4.974 4.556 0.024 0.000 0.239 348 H C -2.737 172.519 175.328 -0.121 0.000 1.401 348 H CA -1.148 54.816 56.048 -0.139 0.000 1.499 348 H CB 1.852 31.526 29.762 -0.147 0.000 1.624 348 H HN 0.296 nan 8.280 nan 0.000 0.524 349 P HA 0.147 nan 4.420 nan 0.000 0.280 349 P C 1.486 178.711 177.300 -0.124 0.000 1.386 349 P CA -0.190 62.853 63.100 -0.095 0.000 0.899 349 P CB 0.545 32.198 31.700 -0.080 0.000 1.098 350 I N 2.257 122.805 120.570 -0.037 0.000 2.151 350 I HA -0.370 3.813 4.170 0.021 0.000 0.236 350 I C 2.428 178.506 176.117 -0.064 0.000 1.000 350 I CA 2.415 63.707 61.300 -0.013 0.000 1.285 350 I CB -1.374 36.646 38.000 0.033 0.000 0.994 350 I HN 0.387 nan 8.210 nan 0.000 0.396 351 G N -0.519 108.252 108.800 -0.048 0.000 2.443 351 G HA2 -0.020 3.952 3.960 0.021 0.000 0.219 351 G HA3 -0.020 3.952 3.960 0.021 0.000 0.219 351 G C 1.617 176.472 174.900 -0.075 0.000 1.131 351 G CA 0.783 45.853 45.100 -0.050 0.000 0.775 351 G HN 0.581 nan 8.290 nan 0.000 0.547 352 A N 0.163 122.927 122.820 -0.095 0.000 2.169 352 A HA 0.365 4.698 4.320 0.021 0.000 0.210 352 A C 2.490 180.000 177.584 -0.123 0.000 1.168 352 A CA 1.288 53.266 52.037 -0.100 0.000 0.813 352 A CB -0.096 18.849 19.000 -0.093 0.000 0.861 352 A HN 0.202 nan 8.150 nan 0.000 0.481 353 S N 0.493 116.079 115.700 -0.190 0.000 2.372 353 S HA -0.203 4.280 4.470 0.021 0.000 0.227 353 S C 2.081 176.593 174.600 -0.145 0.000 1.044 353 S CA 1.648 59.690 58.200 -0.263 0.000 1.050 353 S CB -0.764 62.096 63.200 -0.566 0.000 0.901 353 S HN 0.771 nan 8.310 nan 0.000 0.447 354 G N 0.972 109.713 108.800 -0.099 0.000 2.442 354 G HA2 -0.072 3.900 3.960 0.021 0.000 0.219 354 G HA3 -0.072 3.900 3.960 0.021 0.000 0.219 354 G C 1.431 176.310 174.900 -0.036 0.000 1.141 354 G CA 0.975 46.050 45.100 -0.043 0.000 0.763 354 G HN 0.635 nan 8.290 nan 0.000 0.554 355 A N -0.255 122.535 122.820 -0.051 0.000 2.072 355 A HA 0.233 4.566 4.320 0.021 0.000 0.216 355 A C 2.314 179.885 177.584 -0.022 0.000 1.156 355 A CA 1.064 53.079 52.037 -0.038 0.000 0.701 355 A CB -0.250 18.721 19.000 -0.050 0.000 0.816 355 A HN 0.214 nan 8.150 nan 0.000 0.458 356 R N 0.975 121.450 120.500 -0.041 0.000 2.070 356 R HA -0.128 4.224 4.340 0.021 0.000 0.233 356 R C 1.967 178.267 176.300 0.001 0.000 1.137 356 R CA 2.052 58.133 56.100 -0.031 0.000 0.945 356 R CB -0.695 29.560 30.300 -0.075 0.000 0.845 356 R HN 0.734 nan 8.270 nan 0.000 0.430 357 I N -1.679 118.888 120.570 -0.005 0.000 2.830 357 I HA -0.112 4.071 4.170 0.021 0.000 0.263 357 I C 2.169 178.308 176.117 0.037 0.000 1.230 357 I CA 0.924 62.239 61.300 0.025 0.000 1.480 357 I CB -0.220 37.795 38.000 0.025 0.000 1.095 357 I HN 0.056 nan 8.210 nan 0.000 0.455 358 L N 1.132 122.370 121.223 0.025 0.000 2.072 358 L HA -0.126 4.226 4.340 0.021 0.000 0.205 358 L C 2.410 179.301 176.870 0.036 0.000 1.079 358 L CA 1.394 56.246 54.840 0.021 0.000 0.752 358 L CB -0.527 41.534 42.059 0.003 0.000 0.906 358 L HN 0.409 nan 8.230 nan 0.000 0.436 359 N N -0.727 118.017 118.700 0.074 0.000 2.058 359 N HA -0.172 4.580 4.740 0.021 0.000 0.191 359 N C 1.557 177.219 175.510 0.253 0.000 1.037 359 N CA 2.167 55.322 53.050 0.176 0.000 0.848 359 N CB -0.163 38.452 38.487 0.214 0.000 1.021 359 N HN 0.341 nan 8.380 nan 0.000 0.422 360 T N 2.883 117.555 114.554 0.197 0.000 2.759 360 T HA -0.111 4.252 4.350 0.021 0.000 0.269 360 T C 1.969 176.766 174.700 0.162 0.000 1.042 360 T CA 0.538 62.771 62.100 0.223 0.000 1.140 360 T CB -0.244 68.737 68.868 0.188 0.000 0.864 360 T HN 0.194 nan 8.240 nan 0.000 0.455 361 L N 0.508 121.787 121.223 0.093 0.000 1.994 361 L HA -0.043 4.310 4.340 0.021 0.000 0.208 361 L C 2.398 179.281 176.870 0.021 0.000 1.071 361 L CA 1.658 56.524 54.840 0.043 0.000 0.745 361 L CB -0.452 41.621 42.059 0.022 0.000 0.892 361 L HN 0.317 nan 8.230 nan 0.000 0.431 362 L N -1.225 119.984 121.223 -0.024 0.000 2.046 362 L HA -0.257 4.096 4.340 0.021 0.000 0.208 362 L C 2.505 179.258 176.870 -0.195 0.000 1.077 362 L CA 1.355 56.102 54.840 -0.155 0.000 0.747 362 L CB -0.575 41.306 42.059 -0.297 0.000 0.896 362 L HN 0.161 nan 8.230 nan 0.000 0.432 363 F N 0.060 120.027 119.950 0.028 0.000 2.234 363 F HA -0.144 4.380 4.527 -0.005 0.000 0.296 363 F C 2.610 178.416 175.800 0.010 0.000 1.089 363 F CA 1.167 59.181 58.000 0.024 0.000 1.343 363 F CB -0.322 38.701 39.000 0.039 0.000 1.040 363 F HN 0.043 nan 8.300 nan 0.000 0.498 364 E N 0.418 120.721 120.200 0.172 0.000 2.106 364 E HA -0.195 4.168 4.350 0.021 0.000 0.192 364 E C 2.104 178.724 176.600 0.034 0.000 0.984 364 E CA 1.400 57.846 56.400 0.078 0.000 0.806 364 E CB -0.321 29.410 29.700 0.052 0.000 0.750 364 E HN 0.352 nan 8.360 nan 0.000 0.458 365 M N -0.057 119.553 119.600 0.016 0.000 2.159 365 M HA -0.135 4.358 4.480 0.021 0.000 0.263 365 M C 2.344 178.640 176.300 -0.006 0.000 1.063 365 M CA 1.547 56.842 55.300 -0.009 0.000 1.110 365 M CB -0.143 32.444 32.600 -0.022 0.000 1.374 365 M HN 0.021 nan 8.290 nan 0.000 0.411 366 K N 0.286 120.686 120.400 0.001 0.000 2.062 366 K HA -0.169 4.163 4.320 0.021 0.000 0.205 366 K C 2.118 178.736 176.600 0.030 0.000 1.051 366 K CA 1.163 57.456 56.287 0.010 0.000 0.941 366 K CB -0.018 32.492 32.500 0.017 0.000 0.719 366 K HN 0.180 nan 8.250 nan 0.000 0.440 367 R N 1.087 121.616 120.500 0.048 0.000 2.066 367 R HA -0.114 4.238 4.340 0.021 0.000 0.232 367 R C 1.852 178.158 176.300 0.010 0.000 1.131 367 R CA 1.816 57.938 56.100 0.036 0.000 0.955 367 R CB -0.042 30.282 30.300 0.041 0.000 0.851 367 R HN 0.208 nan 8.270 nan 0.000 0.432 368 R N -0.839 119.661 120.500 0.001 0.000 2.466 368 R HA 0.219 4.572 4.340 0.021 0.000 0.279 368 R C 0.452 176.743 176.300 -0.014 0.000 0.976 368 R CA 0.498 56.591 56.100 -0.012 0.000 1.081 368 R CB 0.203 30.491 30.300 -0.020 0.000 1.215 368 R HN 0.244 nan 8.270 nan 0.000 0.546 369 G N 0.763 109.557 108.800 -0.010 0.000 2.390 369 G HA2 -0.343 3.630 3.960 0.021 0.000 0.299 369 G HA3 -0.343 3.630 3.960 0.021 0.000 0.299 369 G C 0.271 175.157 174.900 -0.024 0.000 1.002 369 G CA 0.338 45.430 45.100 -0.014 0.000 0.979 369 G HN 0.720 nan 8.290 nan 0.000 0.513 370 A N -0.790 122.014 122.820 -0.028 0.000 2.388 370 A HA 0.726 5.059 4.320 0.021 0.000 0.257 370 A C 1.306 178.863 177.584 -0.044 0.000 1.095 370 A CA 0.347 52.358 52.037 -0.042 0.000 0.791 370 A CB 0.464 19.437 19.000 -0.044 0.000 1.029 370 A HN 0.517 nan 8.150 nan 0.000 0.489 371 R N 0.630 121.090 120.500 -0.067 0.000 2.123 371 R HA 0.096 4.448 4.340 0.021 0.000 0.209 371 R C -0.203 176.045 176.300 -0.086 0.000 1.078 371 R CA 0.765 56.825 56.100 -0.067 0.000 1.028 371 R CB 0.110 30.359 30.300 -0.085 0.000 0.939 371 R HN 0.654 nan 8.270 nan 0.000 0.463 372 K N 0.488 120.782 120.400 -0.177 0.000 2.376 372 K HA 0.453 4.786 4.320 0.021 0.000 0.257 372 K C -0.689 175.834 176.600 -0.129 0.000 0.939 372 K CA -0.470 55.650 56.287 -0.277 0.000 0.809 372 K CB 2.335 34.323 32.500 -0.854 0.000 1.121 372 K HN 0.095 nan 8.250 nan 0.000 0.425 373 G N 1.840 110.669 108.800 0.048 0.000 2.680 373 G HA2 0.770 4.743 3.960 0.021 0.000 0.290 373 G HA3 0.770 4.743 3.960 0.021 0.000 0.290 373 G C -1.919 173.081 174.900 0.167 0.000 1.355 373 G CA -0.682 44.454 45.100 0.060 0.000 0.903 373 G HN 0.495 nan 8.290 nan 0.000 0.474 374 L N -0.009 121.268 121.223 0.090 0.000 2.482 374 L HA 0.841 5.193 4.340 0.021 0.000 0.263 374 L C -0.550 176.355 176.870 0.058 0.000 0.957 374 L CA -0.767 54.150 54.840 0.127 0.000 0.836 374 L CB 2.016 44.192 42.059 0.196 0.000 1.324 374 L HN 0.922 nan 8.230 nan 0.000 0.406 375 A N 2.475 125.349 122.820 0.090 0.000 2.355 375 A HA 0.871 5.204 4.320 0.021 0.000 0.324 375 A C -0.657 176.997 177.584 0.117 0.000 1.117 375 A CA -0.387 51.695 52.037 0.075 0.000 0.785 375 A CB 1.903 20.941 19.000 0.063 0.000 1.254 375 A HN 0.680 nan 8.150 nan 0.000 0.453 376 T N 1.022 115.648 114.554 0.120 0.000 3.012 376 T HA 0.586 4.948 4.350 0.021 0.000 0.330 376 T C -1.910 172.872 174.700 0.138 0.000 1.321 376 T CA -0.292 61.899 62.100 0.153 0.000 1.067 376 T CB 0.417 69.417 68.868 0.220 0.000 1.235 376 T HN 0.637 nan 8.240 nan 0.000 0.479 377 L N 3.453 124.755 121.223 0.131 0.000 2.434 377 L HA 0.704 5.057 4.340 0.021 0.000 0.260 377 L C 0.380 177.323 176.870 0.122 0.000 0.983 377 L CA -0.882 54.034 54.840 0.127 0.000 0.820 377 L CB 1.667 43.794 42.059 0.114 0.000 1.361 377 L HN 0.953 nan 8.230 nan 0.000 0.410 378 C N 0.546 119.917 119.300 0.119 0.000 2.443 378 C HA 0.845 5.318 4.460 0.021 0.000 0.369 378 C C 0.075 175.132 174.990 0.111 0.000 1.241 378 C CA -0.893 58.188 59.018 0.104 0.000 2.413 378 C CB -0.076 27.717 27.740 0.088 0.000 2.451 378 C HN 0.642 nan 8.230 nan 0.000 0.595 379 I N 1.680 122.312 120.570 0.103 0.000 2.533 379 I HA 0.483 4.665 4.170 0.021 0.000 0.290 379 I C 0.907 177.084 176.117 0.101 0.000 1.056 379 I CA -0.320 61.041 61.300 0.102 0.000 1.057 379 I CB 1.599 39.660 38.000 0.101 0.000 1.240 379 I HN 1.037 nan 8.210 nan 0.000 0.423 380 G N 2.710 111.566 108.800 0.093 0.000 2.414 380 G HA2 0.385 4.358 3.960 0.021 0.000 0.236 380 G HA3 0.385 4.358 3.960 0.021 0.000 0.236 380 G C 0.933 175.909 174.900 0.128 0.000 1.293 380 G CA 0.665 45.822 45.100 0.095 0.000 0.869 380 G HN 1.228 nan 8.290 nan 0.000 0.556 381 G N -0.072 108.843 108.800 0.190 0.000 2.175 381 G HA2 0.273 4.246 3.960 0.021 0.000 0.244 381 G HA3 0.273 4.246 3.960 0.021 0.000 0.244 381 G C 1.099 176.138 174.900 0.233 0.000 0.982 381 G CA 0.784 46.078 45.100 0.324 0.000 0.641 381 G HN 2.759 nan 8.290 nan 0.000 0.527 382 G N -0.756 108.137 108.800 0.156 0.000 2.851 382 G HA2 0.176 4.148 3.960 0.021 0.000 0.272 382 G HA3 0.176 4.148 3.960 0.021 0.000 0.272 382 G C -0.215 174.737 174.900 0.088 0.000 1.100 382 G CA 0.784 45.947 45.100 0.105 0.000 1.197 382 G HN 1.304 nan 8.290 nan 0.000 0.561 383 M N -0.708 118.946 119.600 0.090 0.000 2.644 383 M HA 0.686 5.178 4.480 0.021 0.000 0.273 383 M C 0.171 176.523 176.300 0.088 0.000 1.253 383 M CA -0.313 55.038 55.300 0.086 0.000 0.852 383 M CB 2.526 35.184 32.600 0.097 0.000 1.708 383 M HN 0.880 nan 8.290 nan 0.000 0.471 384 G N 0.351 109.204 108.800 0.088 0.000 2.659 384 G HA2 0.717 4.689 3.960 0.021 0.000 0.296 384 G HA3 0.717 4.689 3.960 0.021 0.000 0.296 384 G C -2.306 172.665 174.900 0.117 0.000 1.369 384 G CA -0.625 44.533 45.100 0.097 0.000 0.937 384 G HN 0.581 nan 8.290 nan 0.000 0.485 385 V N 0.015 120.010 119.914 0.135 0.000 2.876 385 V HA 0.962 5.095 4.120 0.021 0.000 0.312 385 V C -0.516 175.681 176.094 0.171 0.000 1.085 385 V CA 0.046 62.452 62.300 0.177 0.000 0.945 385 V CB 1.738 33.674 31.823 0.189 0.000 1.017 385 V HN 1.900 nan 8.190 nan 0.000 0.428 386 A N 6.372 129.313 122.820 0.201 0.000 2.612 386 A HA 0.902 5.234 4.320 0.021 0.000 0.293 386 A C -1.248 176.464 177.584 0.215 0.000 1.075 386 A CA -0.477 51.671 52.037 0.185 0.000 0.680 386 A CB 2.030 21.131 19.000 0.169 0.000 1.279 386 A HN 1.423 nan 8.150 nan 0.000 0.411 387 M N 1.075 120.785 119.600 0.184 0.000 2.378 387 M HA 0.567 5.059 4.480 0.021 0.000 0.289 387 M C -1.932 174.457 176.300 0.148 0.000 1.136 387 M CA -0.270 55.141 55.300 0.184 0.000 0.917 387 M CB 1.738 34.435 32.600 0.162 0.000 1.669 387 M HN 0.735 nan 8.290 nan 0.000 0.461 388 C N 5.202 124.569 119.300 0.111 0.000 2.319 388 C HA 0.714 5.186 4.460 0.021 0.000 0.335 388 C C -0.320 174.750 174.990 0.134 0.000 1.274 388 C CA -0.745 58.351 59.018 0.129 0.000 1.806 388 C CB 0.312 27.994 27.740 -0.096 0.000 2.329 388 C HN 0.613 nan 8.230 nan 0.000 0.524 389 I N 2.827 123.545 120.570 0.247 0.000 2.603 389 I HA 0.573 4.755 4.170 0.021 0.000 0.300 389 I C -0.132 176.170 176.117 0.308 0.000 1.017 389 I CA -0.448 60.971 61.300 0.198 0.000 1.098 389 I CB 1.646 39.712 38.000 0.110 0.000 1.279 389 I HN 0.735 nan 8.210 nan 0.000 0.437 390 E N 2.830 123.169 120.200 0.232 0.000 2.292 390 E HA 0.464 4.826 4.350 0.021 0.000 0.272 390 E C -0.793 175.872 176.600 0.109 0.000 0.881 390 E CA -0.475 56.062 56.400 0.229 0.000 0.754 390 E CB 1.894 31.804 29.700 0.350 0.000 1.201 390 E HN 0.687 nan 8.360 nan 0.000 0.425 391 S N 3.764 119.502 115.700 0.065 0.000 2.600 391 S HA 0.441 4.923 4.470 0.021 0.000 0.265 391 S C 0.327 174.947 174.600 0.035 0.000 1.325 391 S CA -0.657 57.561 58.200 0.030 0.000 1.002 391 S CB 0.542 63.747 63.200 0.009 0.000 0.921 391 S HN 0.484 nan 8.310 nan 0.000 0.554 392 L N 0.000 121.235 121.223 0.020 0.000 2.949 392 L HA 0.000 4.353 4.340 0.021 0.000 0.249 392 L CA 0.000 54.853 54.840 0.021 0.000 0.813 392 L CB 0.000 42.069 42.059 0.016 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502