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 1dlv_1_C 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 EANEAFAAQA 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 0.000 174.614 174.600 0.023 0.000 1.055 4 S CA 0.000 58.215 58.200 0.025 0.000 1.107 4 S CB 0.000 63.215 63.200 0.025 0.000 0.593 5 I N 4.597 125.182 120.570 0.025 0.000 2.392 5 I HA 0.767 4.937 4.170 0.000 0.000 0.295 5 I C 0.173 176.301 176.117 0.018 0.000 0.985 5 I CA -1.043 60.269 61.300 0.020 0.000 1.221 5 I CB 1.250 39.263 38.000 0.020 0.000 1.366 5 I HN 0.516 nan 8.210 nan 0.000 0.467 6 V N 3.897 123.818 119.914 0.012 0.000 3.074 6 V HA 0.622 4.742 4.120 0.000 0.000 0.314 6 V C -0.285 175.808 176.094 -0.002 0.000 1.117 6 V CA -0.959 61.345 62.300 0.007 0.000 1.014 6 V CB 2.599 34.426 31.823 0.006 0.000 1.057 6 V HN 0.474 nan 8.190 nan 0.000 0.438 7 I N 2.468 123.032 120.570 -0.009 0.000 2.287 7 I HA 0.439 4.609 4.170 0.000 0.000 0.290 7 I C 1.464 177.567 176.117 -0.024 0.000 1.069 7 I CA -0.032 61.256 61.300 -0.019 0.000 1.237 7 I CB 1.311 39.294 38.000 -0.029 0.000 1.418 7 I HN 0.935 nan 8.210 nan 0.000 0.481 8 A N 4.954 127.767 122.820 -0.012 0.000 1.873 8 A HA -0.047 4.273 4.320 0.000 0.000 0.215 8 A C 1.138 178.714 177.584 -0.013 0.000 1.186 8 A CA 1.631 53.663 52.037 -0.009 0.000 0.616 8 A CB -0.098 18.903 19.000 0.002 0.000 0.823 8 A HN 0.685 nan 8.150 nan 0.000 0.442 9 S N -3.510 112.191 115.700 0.001 0.000 2.705 9 S HA 0.815 5.286 4.470 0.000 0.000 0.280 9 S C -0.658 173.977 174.600 0.058 0.000 1.174 9 S CA -0.082 58.135 58.200 0.028 0.000 0.823 9 S CB 1.342 64.580 63.200 0.063 0.000 1.162 9 S HN 1.801 nan 8.310 nan 0.000 0.487 10 A N -0.305 122.617 122.820 0.170 0.000 2.608 10 A HA 0.990 5.310 4.320 0.000 0.000 0.292 10 A C -0.878 176.896 177.584 0.317 0.000 1.066 10 A CA -0.398 51.773 52.037 0.223 0.000 0.676 10 A CB 0.763 19.884 19.000 0.201 0.000 1.277 10 A HN 2.388 nan 8.150 nan 0.000 0.413 11 A N 0.599 123.530 122.820 0.186 0.000 2.599 11 A HA 0.885 5.206 4.320 0.000 0.000 0.294 11 A C -0.766 176.853 177.584 0.057 0.000 1.055 11 A CA -0.034 52.060 52.037 0.095 0.000 0.683 11 A CB 1.215 20.251 19.000 0.061 0.000 1.278 11 A HN 2.127 nan 8.150 nan 0.000 0.412 12 R N -0.140 120.373 120.500 0.022 0.000 2.740 12 R HA 0.785 5.125 4.340 0.000 0.000 0.273 12 R C -0.181 176.124 176.300 0.007 0.000 0.998 12 R CA 0.111 56.218 56.100 0.013 0.000 0.900 12 R CB 1.423 31.736 30.300 0.022 0.000 1.223 12 R HN 1.056 nan 8.270 nan 0.000 0.466 13 T N -0.223 114.329 114.554 -0.004 0.000 2.788 13 T HA 0.610 4.960 4.350 0.000 0.000 0.280 13 T C 0.767 175.511 174.700 0.073 0.000 0.984 13 T CA -0.317 61.800 62.100 0.027 0.000 0.972 13 T CB 0.979 69.798 68.868 -0.082 0.000 1.039 13 T HN 0.789 nan 8.240 nan 0.000 0.530 14 A N 0.417 123.333 122.820 0.159 0.000 2.346 14 A HA 0.544 4.864 4.320 0.000 0.000 0.252 14 A C 0.154 177.845 177.584 0.179 0.000 1.089 14 A CA -0.736 51.374 52.037 0.122 0.000 0.797 14 A CB -0.037 19.032 19.000 0.115 0.000 1.047 14 A HN 0.816 nan 8.150 nan 0.000 0.494 15 V N 1.375 121.322 119.914 0.056 0.000 2.364 15 V HA 0.482 4.602 4.120 0.000 0.000 0.272 15 V C 1.093 177.176 176.094 -0.018 0.000 1.036 15 V CA 0.110 62.446 62.300 0.060 0.000 0.880 15 V CB 0.741 32.562 31.823 -0.003 0.000 0.991 15 V HN 1.097 nan 8.190 nan 0.000 0.460 16 G N 3.645 112.415 108.800 -0.049 0.000 2.476 16 G HA2 0.425 4.385 3.960 0.000 0.000 0.269 16 G HA3 0.425 4.385 3.960 0.000 0.000 0.269 16 G C 0.094 174.905 174.900 -0.149 0.000 1.195 16 G CA -0.281 44.613 45.100 -0.343 0.000 0.843 16 G HN 0.653 nan 8.290 nan 0.000 0.545 17 S N -0.322 115.301 115.700 -0.128 0.000 2.614 17 S HA 0.294 4.764 4.470 0.000 0.000 0.265 17 S C -0.179 174.431 174.600 0.016 0.000 1.303 17 S CA -0.405 57.768 58.200 -0.045 0.000 1.000 17 S CB 0.841 64.094 63.200 0.088 0.000 0.935 17 S HN 0.423 nan 8.310 nan 0.000 0.551 18 F N 3.059 122.929 119.950 -0.133 0.000 2.578 18 F HA 0.096 4.623 4.527 0.000 0.000 0.381 18 F C 1.043 176.818 175.800 -0.042 0.000 1.069 18 F CA -0.390 57.561 58.000 -0.083 0.000 1.231 18 F CB -0.710 38.246 39.000 -0.072 0.000 1.086 18 F HN 0.605 nan 8.300 nan 0.000 0.564 19 N N 2.583 121.082 118.700 -0.335 0.000 2.725 19 N HA -0.198 4.543 4.740 0.000 0.000 0.249 19 N C 0.288 175.709 175.510 -0.149 0.000 1.103 19 N CA 0.957 53.811 53.050 -0.327 0.000 0.707 19 N CB -1.376 36.826 38.487 -0.475 0.000 1.043 19 N HN 0.816 nan 8.380 nan 0.000 0.553 20 G N -0.444 108.293 108.800 -0.104 0.000 3.271 20 G HA2 0.613 4.573 3.960 0.000 0.000 0.174 20 G HA3 0.613 4.573 3.960 0.000 0.000 0.174 20 G C 1.124 175.947 174.900 -0.128 0.000 1.385 20 G CA 0.399 45.440 45.100 -0.098 0.000 0.979 20 G HN 0.266 nan 8.290 nan 0.000 0.610 21 A N -0.638 122.040 122.820 -0.237 0.000 1.948 21 A HA 0.021 4.342 4.320 0.000 0.000 0.220 21 A C 1.688 179.175 177.584 -0.162 0.000 1.177 21 A CA 1.746 53.603 52.037 -0.300 0.000 0.636 21 A CB -0.527 18.151 19.000 -0.537 0.000 0.815 21 A HN 0.362 nan 8.150 nan 0.000 0.449 22 F N -0.928 119.002 119.950 -0.034 0.000 2.641 22 F HA 0.481 5.009 4.527 0.000 0.000 0.302 22 F C 2.136 177.893 175.800 -0.071 0.000 1.098 22 F CA -0.853 57.106 58.000 -0.068 0.000 1.318 22 F CB -1.120 37.799 39.000 -0.135 0.000 1.035 22 F HN 0.237 nan 8.300 nan 0.000 0.551 23 A N 0.758 123.615 122.820 0.061 0.000 1.954 23 A HA -0.278 4.042 4.320 0.000 0.000 0.222 23 A C 1.926 179.507 177.584 -0.006 0.000 1.199 23 A CA 2.286 54.310 52.037 -0.021 0.000 0.657 23 A CB -0.568 18.394 19.000 -0.064 0.000 0.823 23 A HN 0.411 nan 8.150 nan 0.000 0.463 24 N N -0.687 118.028 118.700 0.026 0.000 2.275 24 N HA 0.080 4.820 4.740 0.000 0.000 0.236 24 N C -0.870 174.650 175.510 0.017 0.000 1.154 24 N CA 0.155 53.214 53.050 0.016 0.000 0.866 24 N CB 0.640 39.137 38.487 0.016 0.000 1.093 24 N HN 0.311 nan 8.380 nan 0.000 0.515 25 T N 2.413 116.974 114.554 0.012 0.000 2.749 25 T HA 0.340 4.690 4.350 0.000 0.000 0.287 25 T C -2.562 172.053 174.700 -0.143 0.000 0.970 25 T CA -1.334 60.730 62.100 -0.060 0.000 0.980 25 T CB 2.054 70.851 68.868 -0.119 0.000 0.924 25 T HN -0.037 nan 8.240 nan 0.000 0.456 26 P HA 0.227 nan 4.420 nan 0.000 0.271 26 P C 0.617 177.724 177.300 -0.321 0.000 1.216 26 P CA -0.266 62.702 63.100 -0.221 0.000 0.771 26 P CB 0.540 32.066 31.700 -0.289 0.000 0.864 27 A N 4.244 126.943 122.820 -0.203 0.000 1.903 27 A HA -0.281 4.040 4.320 0.000 0.000 0.219 27 A C 1.987 179.451 177.584 -0.199 0.000 1.191 27 A CA 2.109 54.031 52.037 -0.193 0.000 0.638 27 A CB -1.893 17.051 19.000 -0.094 0.000 0.823 27 A HN 0.809 nan 8.150 nan 0.000 0.451 28 H N -0.919 118.104 119.070 -0.077 0.000 2.426 28 H HA -0.136 4.420 4.556 0.000 0.000 0.298 28 H C 1.637 176.937 175.328 -0.047 0.000 1.107 28 H CA 1.548 57.563 56.048 -0.056 0.000 1.298 28 H CB -0.499 29.245 29.762 -0.029 0.000 1.377 28 H HN 0.670 nan 8.280 nan 0.000 0.519 29 E N 1.003 120.914 120.200 -0.481 0.000 2.031 29 E HA -0.094 4.257 4.350 0.000 0.000 0.193 29 E C 2.732 179.281 176.600 -0.085 0.000 0.994 29 E CA 1.260 57.555 56.400 -0.176 0.000 0.800 29 E CB 0.004 29.630 29.700 -0.123 0.000 0.752 29 E HN 0.398 nan 8.360 nan 0.000 0.447 30 L N 0.340 121.314 121.223 -0.416 0.000 2.043 30 L HA -0.173 4.167 4.340 0.000 0.000 0.212 30 L C 2.575 179.320 176.870 -0.209 0.000 1.075 30 L CA 1.345 55.840 54.840 -0.575 0.000 0.752 30 L CB -0.807 40.803 42.059 -0.748 0.000 0.891 30 L HN 0.247 nan 8.230 nan 0.000 0.432 31 G N -0.454 108.266 108.800 -0.132 0.000 2.421 31 G HA2 -0.222 3.739 3.960 0.000 0.000 0.216 31 G HA3 -0.222 3.739 3.960 0.000 0.000 0.216 31 G C 1.800 176.700 174.900 0.001 0.000 1.171 31 G CA 0.859 45.926 45.100 -0.055 0.000 0.775 31 G HN 0.459 nan 8.290 nan 0.000 0.543 32 A N 0.577 123.422 122.820 0.041 0.000 1.870 32 A HA -0.192 4.129 4.320 0.000 0.000 0.219 32 A C 2.514 180.134 177.584 0.060 0.000 1.224 32 A CA 2.969 55.046 52.037 0.067 0.000 0.650 32 A CB -1.414 17.650 19.000 0.106 0.000 0.836 32 A HN 0.318 nan 8.150 nan 0.000 0.454 33 T N -0.575 114.040 114.554 0.101 0.000 2.699 33 T HA -0.146 4.204 4.350 0.000 0.000 0.268 33 T C 1.803 176.540 174.700 0.062 0.000 1.036 33 T CA 1.685 63.848 62.100 0.105 0.000 1.147 33 T CB -0.456 68.560 68.868 0.246 0.000 0.862 33 T HN 0.180 nan 8.240 nan 0.000 0.446 34 V N 0.803 120.740 119.914 0.038 0.000 2.548 34 V HA -0.039 4.081 4.120 0.000 0.000 0.249 34 V C 2.283 178.388 176.094 0.018 0.000 1.055 34 V CA 1.079 63.391 62.300 0.020 0.000 1.065 34 V CB -0.502 31.318 31.823 -0.004 0.000 0.681 34 V HN 0.490 nan 8.190 nan 0.000 0.462 35 I N -0.117 120.462 120.570 0.014 0.000 2.252 35 I HA -0.199 3.971 4.170 0.000 0.000 0.245 35 I C 2.516 178.644 176.117 0.017 0.000 1.102 35 I CA 1.489 62.795 61.300 0.010 0.000 1.385 35 I CB -0.303 37.700 38.000 0.006 0.000 1.064 35 I HN 0.245 nan 8.210 nan 0.000 0.414 36 S N 0.718 116.432 115.700 0.022 0.000 2.368 36 S HA -0.118 4.352 4.470 0.000 0.000 0.224 36 S C 2.269 176.883 174.600 0.024 0.000 1.029 36 S CA 1.189 59.401 58.200 0.021 0.000 0.988 36 S CB -0.352 62.858 63.200 0.018 0.000 0.838 36 S HN 0.527 nan 8.310 nan 0.000 0.462 37 A N 1.871 124.708 122.820 0.029 0.000 1.877 37 A HA -0.094 4.227 4.320 0.000 0.000 0.216 37 A C 2.493 180.102 177.584 0.042 0.000 1.186 37 A CA 1.913 53.970 52.037 0.033 0.000 0.620 37 A CB -1.255 17.766 19.000 0.035 0.000 0.822 37 A HN 0.547 nan 8.150 nan 0.000 0.443 38 V N -2.286 117.653 119.914 0.043 0.000 2.343 38 V HA -0.202 3.918 4.120 0.000 0.000 0.247 38 V C 2.196 178.313 176.094 0.038 0.000 1.051 38 V CA 1.828 64.158 62.300 0.049 0.000 1.036 38 V CB -1.066 30.782 31.823 0.042 0.000 0.654 38 V HN 0.292 nan 8.190 nan 0.000 0.451 39 L N 1.029 122.269 121.223 0.027 0.000 1.970 39 L HA -0.144 4.196 4.340 0.000 0.000 0.212 39 L C 2.899 179.784 176.870 0.025 0.000 1.071 39 L CA 2.660 57.513 54.840 0.022 0.000 0.751 39 L CB -1.588 40.481 42.059 0.017 0.000 0.889 39 L HN 0.705 nan 8.230 nan 0.000 0.432 40 E N 0.345 120.560 120.200 0.025 0.000 2.051 40 E HA -0.265 4.086 4.350 0.000 0.000 0.192 40 E C 2.230 178.850 176.600 0.032 0.000 0.991 40 E CA 1.317 57.731 56.400 0.025 0.000 0.799 40 E CB -0.231 29.482 29.700 0.021 0.000 0.748 40 E HN 0.377 nan 8.360 nan 0.000 0.449 41 R N -0.233 120.293 120.500 0.044 0.000 2.261 41 R HA -0.099 4.241 4.340 0.000 0.000 0.236 41 R C 1.916 178.247 176.300 0.052 0.000 1.141 41 R CA 1.247 57.382 56.100 0.059 0.000 1.001 41 R CB -0.141 30.214 30.300 0.091 0.000 0.866 41 R HN 0.265 nan 8.270 nan 0.000 0.468 42 A N -1.092 121.752 122.820 0.040 0.000 2.431 42 A HA 0.324 4.644 4.320 0.000 0.000 0.239 42 A C 1.120 178.718 177.584 0.023 0.000 1.230 42 A CA 0.430 52.485 52.037 0.030 0.000 0.928 42 A CB 0.572 19.588 19.000 0.026 0.000 1.006 42 A HN 0.309 nan 8.150 nan 0.000 0.520 43 G N -0.571 108.243 108.800 0.023 0.000 2.198 43 G HA2 -0.151 3.809 3.960 0.000 0.000 0.257 43 G HA3 -0.151 3.809 3.960 0.000 0.000 0.257 43 G C -0.021 174.888 174.900 0.015 0.000 1.042 43 G CA 0.311 45.422 45.100 0.018 0.000 0.791 43 G HN 0.857 nan 8.290 nan 0.000 0.502 44 V N 0.276 120.200 119.914 0.016 0.000 2.483 44 V HA 0.809 4.929 4.120 0.000 0.000 0.295 44 V C 0.804 176.906 176.094 0.013 0.000 1.035 44 V CA -0.366 61.943 62.300 0.014 0.000 0.896 44 V CB 1.758 33.589 31.823 0.013 0.000 0.986 44 V HN 1.101 nan 8.190 nan 0.000 0.447 45 A N 3.375 126.202 122.820 0.011 0.000 2.363 45 A HA 0.663 4.983 4.320 0.000 0.000 0.270 45 A C 1.461 179.052 177.584 0.010 0.000 1.121 45 A CA 0.291 52.334 52.037 0.010 0.000 0.800 45 A CB 0.756 19.762 19.000 0.009 0.000 1.052 45 A HN 1.368 nan 8.150 nan 0.000 0.493 46 A N 2.801 125.627 122.820 0.010 0.000 1.927 46 A HA -0.082 4.238 4.320 0.000 0.000 0.220 46 A C 2.252 179.842 177.584 0.010 0.000 1.185 46 A CA 2.564 54.607 52.037 0.010 0.000 0.639 46 A CB -1.325 17.681 19.000 0.010 0.000 0.820 46 A HN 1.568 nan 8.150 nan 0.000 0.451 47 G N -0.456 108.350 108.800 0.009 0.000 2.485 47 G HA2 -0.220 3.740 3.960 0.000 0.000 0.221 47 G HA3 -0.220 3.740 3.960 0.000 0.000 0.221 47 G C 1.225 176.132 174.900 0.010 0.000 1.115 47 G CA 0.993 46.099 45.100 0.009 0.000 0.751 47 G HN 0.752 nan 8.290 nan 0.000 0.567 48 E N -0.245 119.961 120.200 0.011 0.000 2.489 48 E HA 0.136 4.486 4.350 0.000 0.000 0.193 48 E C 0.069 176.677 176.600 0.013 0.000 1.057 48 E CA -0.412 55.995 56.400 0.011 0.000 0.866 48 E CB 0.556 30.262 29.700 0.011 0.000 0.916 48 E HN 0.197 nan 8.360 nan 0.000 0.500 49 V N 2.402 122.324 119.914 0.013 0.000 2.508 49 V HA -0.022 4.098 4.120 0.000 0.000 0.281 49 V C 0.772 176.878 176.094 0.020 0.000 1.041 49 V CA 0.255 62.564 62.300 0.014 0.000 1.016 49 V CB 0.973 32.803 31.823 0.011 0.000 0.984 49 V HN 0.204 nan 8.190 nan 0.000 0.478 50 N N 3.207 121.921 118.700 0.024 0.000 2.278 50 N HA 0.077 4.817 4.740 0.000 0.000 0.181 50 N C 0.444 175.983 175.510 0.048 0.000 1.023 50 N CA 0.386 53.456 53.050 0.033 0.000 0.862 50 N CB 0.488 38.995 38.487 0.035 0.000 1.003 50 N HN 0.794 nan 8.380 nan 0.000 0.431 51 E N -0.171 120.061 120.200 0.053 0.000 2.390 51 E HA 0.412 4.762 4.350 0.000 0.000 0.277 51 E C -1.883 174.731 176.600 0.023 0.000 0.939 51 E CA -0.596 55.850 56.400 0.078 0.000 0.769 51 E CB 2.175 31.970 29.700 0.158 0.000 1.251 51 E HN -0.270 nan 8.360 nan 0.000 0.450 52 V N 4.562 124.474 119.914 -0.004 0.000 2.409 52 V HA 0.430 4.550 4.120 0.000 0.000 0.291 52 V C -0.336 175.602 176.094 -0.260 0.000 1.020 52 V CA -0.545 61.700 62.300 -0.093 0.000 0.848 52 V CB 1.190 32.980 31.823 -0.056 0.000 0.990 52 V HN 0.521 nan 8.190 nan 0.000 0.430 53 I N 6.382 126.708 120.570 -0.407 0.000 2.362 53 I HA 0.543 4.714 4.170 0.000 0.000 0.289 53 I C -0.810 175.001 176.117 -0.511 0.000 0.994 53 I CA -0.456 60.364 61.300 -0.801 0.000 1.158 53 I CB 1.451 38.888 38.000 -0.939 0.000 1.315 53 I HN 0.341 nan 8.210 nan 0.000 0.451 54 L N 5.560 126.522 121.223 -0.436 0.000 2.404 54 L HA 0.510 4.851 4.340 0.000 0.000 0.272 54 L C 0.488 177.235 176.870 -0.205 0.000 0.980 54 L CA -0.600 54.089 54.840 -0.252 0.000 0.836 54 L CB 2.031 43.998 42.059 -0.154 0.000 1.238 54 L HN 0.700 nan 8.230 nan 0.000 0.408 55 G N 2.167 110.864 108.800 -0.173 0.000 2.365 55 G HA2 0.363 4.323 3.960 0.000 0.000 0.249 55 G HA3 0.363 4.323 3.960 0.000 0.000 0.249 55 G C -0.668 174.185 174.900 -0.079 0.000 1.288 55 G CA 0.101 45.132 45.100 -0.115 0.000 0.887 55 G HN 0.638 nan 8.290 nan 0.000 0.524 56 Q N 2.129 121.895 119.800 -0.056 0.000 2.364 56 Q HA 0.244 4.585 4.340 0.000 0.000 0.251 56 Q C -0.427 175.555 176.000 -0.030 0.000 0.927 56 Q CA -0.743 55.034 55.803 -0.043 0.000 0.924 56 Q CB 1.840 30.556 28.738 -0.036 0.000 1.419 56 Q HN 0.290 nan 8.270 nan 0.000 0.427 57 V N 3.925 123.817 119.914 -0.036 0.000 2.599 57 V HA 0.060 4.180 4.120 0.000 0.000 0.245 57 V C 0.639 176.715 176.094 -0.032 0.000 1.046 57 V CA 0.902 63.181 62.300 -0.035 0.000 1.065 57 V CB 0.184 31.975 31.823 -0.052 0.000 0.703 57 V HN 0.663 nan 8.190 nan 0.000 0.464 58 L N 2.264 123.467 121.223 -0.032 0.000 2.502 58 L HA 0.349 4.689 4.340 0.000 0.000 0.247 58 L C -2.069 174.794 176.870 -0.011 0.000 1.180 58 L CA -0.791 54.034 54.840 -0.024 0.000 0.956 58 L CB 1.452 43.493 42.059 -0.030 0.000 1.282 58 L HN 0.153 nan 8.230 nan 0.000 0.470 59 P HA 0.136 nan 4.420 nan 0.000 0.266 59 P C 0.500 177.809 177.300 0.016 0.000 1.381 59 P CA -0.080 63.026 63.100 0.010 0.000 0.940 59 P CB 0.507 32.214 31.700 0.013 0.000 1.435 60 A N 0.739 123.565 122.820 0.010 0.000 2.567 60 A HA 0.395 4.715 4.320 0.000 0.000 0.240 60 A C 1.622 179.221 177.584 0.024 0.000 1.053 60 A CA 0.897 52.943 52.037 0.015 0.000 0.755 60 A CB -1.161 17.844 19.000 0.009 0.000 0.978 60 A HN 0.397 nan 8.150 nan 0.000 0.507 61 G N 1.461 110.278 108.800 0.028 0.000 2.189 61 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 61 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 61 G C 0.656 175.580 174.900 0.040 0.000 0.975 61 G CA 0.962 46.082 45.100 0.034 0.000 0.644 61 G HN 1.038 nan 8.290 nan 0.000 0.537 62 E N 0.092 120.318 120.200 0.045 0.000 2.478 62 E HA 0.429 4.780 4.350 0.000 0.000 0.194 62 E C 1.464 178.094 176.600 0.051 0.000 1.045 62 E CA 1.125 57.567 56.400 0.069 0.000 0.868 62 E CB -0.111 29.646 29.700 0.094 0.000 0.885 62 E HN 1.762 nan 8.360 nan 0.000 0.505 63 G N 0.608 109.425 108.800 0.029 0.000 2.610 63 G HA2 -0.262 3.699 3.960 0.000 0.000 0.304 63 G HA3 -0.262 3.699 3.960 0.000 0.000 0.304 63 G C -0.925 173.975 174.900 -0.000 0.000 1.309 63 G CA -0.489 44.617 45.100 0.009 0.000 0.906 63 G HN 0.264 nan 8.290 nan 0.000 0.521 64 Q N 0.168 119.962 119.800 -0.010 0.000 2.330 64 Q HA 0.269 4.609 4.340 0.000 0.000 0.279 64 Q C 1.041 177.032 176.000 -0.014 0.000 1.024 64 Q CA 0.553 56.351 55.803 -0.008 0.000 0.900 64 Q CB 0.281 29.013 28.738 -0.010 0.000 1.221 64 Q HN 0.887 nan 8.270 nan 0.000 0.396 65 N N 3.733 122.435 118.700 0.004 0.000 2.777 65 N HA -0.183 4.558 4.740 0.000 0.000 0.301 65 N C -2.239 173.266 175.510 -0.008 0.000 1.107 65 N CA -0.092 52.966 53.050 0.014 0.000 0.790 65 N CB 0.048 38.554 38.487 0.032 0.000 0.980 65 N HN 0.401 nan 8.380 nan 0.000 0.584 66 P HA -0.165 nan 4.420 nan 0.000 0.220 66 P C 1.042 178.342 177.300 -0.000 0.000 1.144 66 P CA 1.913 65.011 63.100 -0.004 0.000 0.800 66 P CB 0.004 31.740 31.700 0.061 0.000 0.772 67 A N -0.130 122.688 122.820 -0.004 0.000 1.877 67 A HA -0.214 4.106 4.320 0.000 0.000 0.216 67 A C 2.417 179.992 177.584 -0.015 0.000 1.186 67 A CA 1.930 53.954 52.037 -0.021 0.000 0.620 67 A CB -1.037 17.938 19.000 -0.041 0.000 0.822 67 A HN 0.031 nan 8.150 nan 0.000 0.443 68 R N 0.051 120.549 120.500 -0.004 0.000 2.092 68 R HA -0.083 4.258 4.340 0.000 0.000 0.231 68 R C 2.182 178.457 176.300 -0.042 0.000 1.119 68 R CA 1.979 58.075 56.100 -0.006 0.000 0.970 68 R CB -0.562 29.741 30.300 0.005 0.000 0.864 68 R HN 0.697 nan 8.270 nan 0.000 0.440 69 Q N -0.618 119.124 119.800 -0.097 0.000 2.079 69 Q HA -0.040 4.301 4.340 0.000 0.000 0.200 69 Q C 2.134 178.073 176.000 -0.102 0.000 0.974 69 Q CA 1.528 57.215 55.803 -0.194 0.000 0.840 69 Q CB -0.205 28.245 28.738 -0.479 0.000 0.898 69 Q HN 0.444 nan 8.270 nan 0.000 0.430 70 A N 1.432 124.242 122.820 -0.015 0.000 1.877 70 A HA -0.160 4.160 4.320 0.000 0.000 0.216 70 A C 2.351 179.953 177.584 0.031 0.000 1.186 70 A CA 1.710 53.786 52.037 0.066 0.000 0.620 70 A CB -0.885 18.155 19.000 0.067 0.000 0.822 70 A HN 0.398 nan 8.150 nan 0.000 0.443 71 A N -0.832 121.991 122.820 0.006 0.000 1.908 71 A HA -0.147 4.173 4.320 0.000 0.000 0.218 71 A C 2.239 179.828 177.584 0.007 0.000 1.181 71 A CA 2.003 54.042 52.037 0.004 0.000 0.627 71 A CB -0.485 18.516 19.000 0.001 0.000 0.818 71 A HN 0.470 nan 8.150 nan 0.000 0.445 72 M N -0.845 118.754 119.600 -0.000 0.000 2.156 72 M HA -0.089 4.391 4.480 0.000 0.000 0.264 72 M C 2.187 178.492 176.300 0.009 0.000 1.067 72 M CA 1.811 57.111 55.300 -0.000 0.000 1.131 72 M CB -0.916 31.676 32.600 -0.013 0.000 1.368 72 M HN 0.553 nan 8.290 nan 0.000 0.416 73 K N 0.724 121.135 120.400 0.019 0.000 2.063 73 K HA -0.124 4.196 4.320 0.000 0.000 0.208 73 K C 1.790 178.412 176.600 0.036 0.000 1.048 73 K CA 1.719 58.032 56.287 0.043 0.000 0.928 73 K CB -0.074 32.486 32.500 0.099 0.000 0.713 73 K HN 0.254 nan 8.250 nan 0.000 0.442 74 A N -0.376 122.465 122.820 0.034 0.000 2.168 74 A HA 0.127 4.448 4.320 0.000 0.000 0.215 74 A C 1.456 179.050 177.584 0.017 0.000 1.152 74 A CA 1.186 53.239 52.037 0.026 0.000 0.716 74 A CB -0.427 18.588 19.000 0.024 0.000 0.794 74 A HN 0.640 nan 8.150 nan 0.000 0.465 75 G N -2.170 106.638 108.800 0.014 0.000 2.179 75 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 75 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 75 G C 0.162 175.068 174.900 0.009 0.000 0.990 75 G CA -0.048 45.058 45.100 0.010 0.000 0.646 75 G HN 0.735 nan 8.290 nan 0.000 0.517 76 V N 3.556 123.476 119.914 0.010 0.000 2.529 76 V HA 0.307 4.427 4.120 0.000 0.000 0.292 76 V C -0.854 175.246 176.094 0.009 0.000 1.028 76 V CA -0.648 61.658 62.300 0.010 0.000 1.074 76 V CB 0.820 32.649 31.823 0.010 0.000 0.958 76 V HN 0.274 nan 8.190 nan 0.000 0.481 77 P HA 0.025 nan 4.420 nan 0.000 0.269 77 P C 0.495 177.800 177.300 0.010 0.000 1.217 77 P CA -0.203 62.902 63.100 0.009 0.000 0.783 77 P CB 0.405 32.110 31.700 0.009 0.000 0.898 78 Q N 0.334 120.139 119.800 0.007 0.000 2.439 78 Q HA -0.174 4.166 4.340 0.000 0.000 0.211 78 Q C 0.756 176.762 176.000 0.010 0.000 0.978 78 Q CA 1.470 57.277 55.803 0.007 0.000 0.897 78 Q CB -0.492 28.248 28.738 0.004 0.000 0.956 78 Q HN 0.369 nan 8.270 nan 0.000 0.483 79 E N 1.162 121.369 120.200 0.011 0.000 2.358 79 E HA 0.126 4.476 4.350 0.000 0.000 0.195 79 E C 0.414 177.024 176.600 0.017 0.000 1.010 79 E CA 0.701 57.108 56.400 0.012 0.000 0.856 79 E CB 0.120 29.826 29.700 0.009 0.000 0.795 79 E HN 0.521 nan 8.360 nan 0.000 0.504 80 A N 0.492 123.324 122.820 0.021 0.000 2.249 80 A HA 0.575 4.895 4.320 0.000 0.000 0.281 80 A C 0.521 178.130 177.584 0.041 0.000 1.127 80 A CA -0.095 51.960 52.037 0.030 0.000 0.833 80 A CB 0.330 19.347 19.000 0.028 0.000 1.140 80 A HN 0.172 nan 8.150 nan 0.000 0.502 81 T N -3.156 111.436 114.554 0.064 0.000 2.916 81 T HA 0.809 5.159 4.350 0.000 0.000 0.292 81 T C -0.561 174.221 174.700 0.137 0.000 1.064 81 T CA -0.095 62.062 62.100 0.094 0.000 1.011 81 T CB 1.730 70.658 68.868 0.101 0.000 1.152 81 T HN 2.025 nan 8.240 nan 0.000 0.510 82 A N 1.504 124.433 122.820 0.181 0.000 2.547 82 A HA 0.795 5.116 4.320 0.000 0.000 0.297 82 A C -1.611 176.163 177.584 0.316 0.000 1.056 82 A CA -1.060 51.085 52.037 0.180 0.000 0.688 82 A CB 1.376 20.412 19.000 0.060 0.000 1.282 82 A HN 1.121 nan 8.150 nan 0.000 0.400 83 W N 0.988 122.276 121.300 -0.019 0.000 3.074 83 W HA 0.756 5.416 4.660 0.000 0.000 0.332 83 W C -0.317 176.190 176.519 -0.020 0.000 1.253 83 W CA -0.924 56.409 57.345 -0.020 0.000 1.180 83 W CB 0.906 30.353 29.460 -0.020 0.000 1.445 83 W HN 1.224 nan 8.180 nan 0.000 0.573 84 G N 1.084 109.981 108.800 0.162 0.000 2.537 84 G HA2 0.855 4.815 3.960 0.000 0.000 0.323 84 G HA3 0.855 4.815 3.960 0.000 0.000 0.323 84 G C -1.240 173.737 174.900 0.127 0.000 1.207 84 G CA -1.034 44.071 45.100 0.008 0.000 0.976 84 G HN 0.665 nan 8.290 nan 0.000 0.487 85 M N -0.590 119.019 119.600 0.015 0.000 2.534 85 M HA 0.608 5.088 4.480 0.000 0.000 0.280 85 M C -1.737 174.576 176.300 0.021 0.000 1.217 85 M CA -1.230 54.120 55.300 0.083 0.000 0.893 85 M CB 2.117 34.788 32.600 0.118 0.000 1.730 85 M HN 0.377 nan 8.290 nan 0.000 0.483 86 N N 1.065 119.793 118.700 0.046 0.000 2.519 86 N HA 0.390 5.131 4.740 0.000 0.000 0.286 86 N C -1.758 173.770 175.510 0.032 0.000 1.079 86 N CA -0.084 52.979 53.050 0.023 0.000 0.878 86 N CB 1.901 40.400 38.487 0.019 0.000 1.375 86 N HN 0.945 nan 8.380 nan 0.000 0.514 87 Q N 5.186 125.001 119.800 0.026 0.000 2.182 87 Q HA 0.364 4.704 4.340 0.000 0.000 0.305 87 Q C 0.218 176.239 176.000 0.035 0.000 0.880 87 Q CA -0.351 55.477 55.803 0.041 0.000 1.131 87 Q CB -0.052 28.716 28.738 0.050 0.000 1.237 87 Q HN 0.782 nan 8.270 nan 0.000 0.447 88 L N -2.008 119.226 121.223 0.017 0.000 6.593 88 L HA -0.530 3.810 4.340 0.000 0.000 0.053 88 L C 1.385 178.263 176.870 0.014 0.000 1.816 88 L CA 1.221 56.064 54.840 0.005 0.000 1.701 88 L CB -1.545 40.522 42.059 0.013 0.000 2.696 88 L HN 0.412 nan 8.230 nan 0.000 1.037 89 C N 0.300 119.619 119.300 0.033 0.000 2.397 89 C HA -0.123 4.337 4.460 0.000 0.000 0.286 89 C C 2.263 177.303 174.990 0.083 0.000 1.308 89 C CA 1.048 60.117 59.018 0.084 0.000 1.805 89 C CB -1.849 25.992 27.740 0.168 0.000 1.952 89 C HN 0.847 nan 8.230 nan 0.000 0.518 90 G N -0.278 108.561 108.800 0.064 0.000 2.880 90 G HA2 0.038 3.998 3.960 0.000 0.000 0.209 90 G HA3 0.038 3.998 3.960 0.000 0.000 0.209 90 G C 1.508 176.424 174.900 0.027 0.000 1.157 90 G CA 0.669 45.804 45.100 0.059 0.000 0.779 90 G HN 0.526 nan 8.290 nan 0.000 0.539 91 S N 1.155 116.863 115.700 0.013 0.000 2.389 91 S HA -0.188 4.282 4.470 0.000 0.000 0.229 91 S C 2.573 177.147 174.600 -0.044 0.000 1.048 91 S CA 1.577 59.764 58.200 -0.020 0.000 1.117 91 S CB -0.850 62.335 63.200 -0.025 0.000 1.020 91 S HN 0.508 nan 8.310 nan 0.000 0.430 92 G N 0.984 109.765 108.800 -0.030 0.000 2.469 92 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 92 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 92 G C 1.383 176.256 174.900 -0.046 0.000 1.136 92 G CA 1.178 46.254 45.100 -0.041 0.000 0.759 92 G HN 0.394 nan 8.290 nan 0.000 0.562 93 L N -0.181 121.026 121.223 -0.026 0.000 2.168 93 L HA 0.348 4.689 4.340 0.000 0.000 0.203 93 L C 2.663 179.489 176.870 -0.074 0.000 1.078 93 L CA 1.285 56.110 54.840 -0.024 0.000 0.780 93 L CB -0.455 41.617 42.059 0.022 0.000 0.939 93 L HN 0.125 nan 8.230 nan 0.000 0.451 94 R N 0.418 120.871 120.500 -0.078 0.000 2.091 94 R HA -0.105 4.235 4.340 0.000 0.000 0.238 94 R C 2.159 178.329 176.300 -0.217 0.000 1.136 94 R CA 1.719 57.723 56.100 -0.159 0.000 0.959 94 R CB -0.986 29.261 30.300 -0.090 0.000 0.856 94 R HN 0.467 nan 8.270 nan 0.000 0.437 95 A N -0.306 122.404 122.820 -0.183 0.000 1.892 95 A HA -0.185 4.135 4.320 0.000 0.000 0.218 95 A C 2.342 179.792 177.584 -0.223 0.000 1.188 95 A CA 2.161 54.055 52.037 -0.238 0.000 0.631 95 A CB -0.964 17.895 19.000 -0.235 0.000 0.822 95 A HN 0.189 nan 8.150 nan 0.000 0.447 96 V N -0.181 119.627 119.914 -0.177 0.000 2.332 96 V HA -0.262 3.858 4.120 0.000 0.000 0.248 96 V C 3.021 178.998 176.094 -0.195 0.000 1.055 96 V CA 2.018 64.229 62.300 -0.148 0.000 1.038 96 V CB -1.519 30.246 31.823 -0.096 0.000 0.651 96 V HN 0.667 nan 8.190 nan 0.000 0.450 97 A N 0.195 122.831 122.820 -0.306 0.000 1.841 97 A HA -0.213 4.107 4.320 0.000 0.000 0.216 97 A C 2.233 179.560 177.584 -0.427 0.000 1.199 97 A CA 2.183 53.897 52.037 -0.539 0.000 0.621 97 A CB -0.803 17.510 19.000 -1.144 0.000 0.835 97 A HN 0.470 nan 8.150 nan 0.000 0.445 98 L N -0.595 120.407 121.223 -0.370 0.000 2.064 98 L HA -0.261 4.080 4.340 0.000 0.000 0.216 98 L C 2.770 179.609 176.870 -0.051 0.000 1.077 98 L CA 1.399 56.144 54.840 -0.158 0.000 0.766 98 L CB -0.828 41.213 42.059 -0.029 0.000 0.890 98 L HN 0.555 nan 8.230 nan 0.000 0.435 99 G N -1.021 107.728 108.800 -0.085 0.000 2.408 99 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 99 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 99 G C 1.588 176.471 174.900 -0.027 0.000 1.150 99 G CA 0.619 45.696 45.100 -0.040 0.000 0.776 99 G HN 0.209 nan 8.290 nan 0.000 0.542 100 M N 0.452 120.015 119.600 -0.062 0.000 2.117 100 M HA -0.071 4.410 4.480 0.000 0.000 0.262 100 M C 2.473 178.770 176.300 -0.004 0.000 1.065 100 M CA 1.579 56.859 55.300 -0.033 0.000 1.114 100 M CB -0.627 31.944 32.600 -0.048 0.000 1.361 100 M HN 0.312 nan 8.290 nan 0.000 0.408 101 Q N -0.173 119.617 119.800 -0.016 0.000 2.170 101 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 101 Q C 2.033 178.055 176.000 0.037 0.000 0.976 101 Q CA 1.430 57.250 55.803 0.027 0.000 0.858 101 Q CB -0.141 28.615 28.738 0.030 0.000 0.907 101 Q HN 0.539 nan 8.270 nan 0.000 0.433 102 Q N 0.490 120.316 119.800 0.043 0.000 2.045 102 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 102 Q C 2.092 178.115 176.000 0.038 0.000 0.991 102 Q CA 1.471 57.307 55.803 0.054 0.000 0.851 102 Q CB -0.369 28.419 28.738 0.082 0.000 0.911 102 Q HN 0.468 nan 8.270 nan 0.000 0.418 103 I N 0.505 121.093 120.570 0.030 0.000 2.315 103 I HA -0.203 3.968 4.170 0.000 0.000 0.248 103 I C 2.295 178.428 176.117 0.026 0.000 1.117 103 I CA 0.924 62.239 61.300 0.025 0.000 1.404 103 I CB -0.418 37.593 38.000 0.020 0.000 1.071 103 I HN 0.063 nan 8.210 nan 0.000 0.419 104 A N 0.662 123.500 122.820 0.031 0.000 1.940 104 A HA -0.220 4.100 4.320 0.000 0.000 0.219 104 A C 2.318 179.922 177.584 0.033 0.000 1.176 104 A CA 2.353 54.411 52.037 0.035 0.000 0.631 104 A CB -1.181 17.849 19.000 0.049 0.000 0.814 104 A HN 0.511 nan 8.150 nan 0.000 0.446 105 T N -4.140 110.434 114.554 0.032 0.000 3.169 105 T HA 0.403 4.753 4.350 0.000 0.000 0.250 105 T C 1.272 175.985 174.700 0.021 0.000 1.111 105 T CA 0.983 63.100 62.100 0.027 0.000 1.010 105 T CB -0.136 68.748 68.868 0.026 0.000 0.984 105 T HN 1.719 nan 8.240 nan 0.000 0.537 106 G N 1.648 110.460 108.800 0.021 0.000 2.153 106 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 106 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 106 G C 0.452 175.361 174.900 0.016 0.000 0.994 106 G CA 0.315 45.425 45.100 0.018 0.000 0.698 106 G HN 0.565 nan 8.290 nan 0.000 0.521 107 D N 0.024 120.435 120.400 0.019 0.000 2.333 107 D HA 0.404 5.045 4.640 0.000 0.000 0.208 107 D C 1.311 177.625 176.300 0.023 0.000 0.984 107 D CA 1.364 55.374 54.000 0.017 0.000 0.873 107 D CB 0.499 41.308 40.800 0.015 0.000 0.935 107 D HN 0.922 nan 8.370 nan 0.000 0.521 108 A N -0.677 122.159 122.820 0.027 0.000 2.606 108 A HA 0.522 4.842 4.320 0.000 0.000 0.293 108 A C 0.290 177.889 177.584 0.024 0.000 1.082 108 A CA -0.426 51.629 52.037 0.030 0.000 0.685 108 A CB 1.763 20.789 19.000 0.043 0.000 1.284 108 A HN -0.129 nan 8.150 nan 0.000 0.408 109 S N -0.435 115.278 115.700 0.022 0.000 2.566 109 S HA 0.418 4.889 4.470 0.000 0.000 0.234 109 S C 0.256 174.865 174.600 0.016 0.000 1.075 109 S CA 0.593 58.803 58.200 0.018 0.000 0.926 109 S CB -0.027 63.182 63.200 0.015 0.000 0.811 109 S HN 0.533 nan 8.310 nan 0.000 0.518 110 I N 2.076 122.656 120.570 0.017 0.000 2.533 110 I HA 0.434 4.605 4.170 0.000 0.000 0.290 110 I C -1.394 174.731 176.117 0.013 0.000 1.056 110 I CA -0.452 60.856 61.300 0.013 0.000 1.057 110 I CB 2.050 40.057 38.000 0.012 0.000 1.240 110 I HN 0.068 nan 8.210 nan 0.000 0.423 111 I N 6.253 126.826 120.570 0.005 0.000 2.730 111 I HA 0.467 4.637 4.170 0.000 0.000 0.298 111 I C -0.521 175.584 176.117 -0.020 0.000 1.089 111 I CA -0.859 60.440 61.300 -0.002 0.000 1.041 111 I CB 2.320 40.318 38.000 -0.004 0.000 1.235 111 I HN 0.093 nan 8.210 nan 0.000 0.423 112 V N 3.742 123.635 119.914 -0.034 0.000 2.417 112 V HA 0.867 4.987 4.120 0.000 0.000 0.291 112 V C 0.135 176.175 176.094 -0.089 0.000 1.024 112 V CA -0.467 61.806 62.300 -0.045 0.000 0.861 112 V CB 1.454 33.258 31.823 -0.033 0.000 0.985 112 V HN 0.918 nan 8.190 nan 0.000 0.436 113 A N 3.077 125.843 122.820 -0.091 0.000 2.539 113 A HA 1.065 5.385 4.320 0.000 0.000 0.296 113 A C 0.046 177.563 177.584 -0.111 0.000 1.073 113 A CA 0.064 52.017 52.037 -0.139 0.000 0.700 113 A CB 2.149 21.061 19.000 -0.147 0.000 1.296 113 A HN 1.631 nan 8.150 nan 0.000 0.405 114 G N -0.830 107.891 108.800 -0.132 0.000 2.513 114 G HA2 0.634 4.594 3.960 0.000 0.000 0.182 114 G HA3 0.634 4.594 3.960 0.000 0.000 0.182 114 G C -0.177 174.660 174.900 -0.105 0.000 1.190 114 G CA 0.462 45.507 45.100 -0.091 0.000 0.987 114 G HN 2.000 nan 8.290 nan 0.000 0.479 115 G N -0.830 107.924 108.800 -0.077 0.000 2.766 115 G HA2 0.851 4.811 3.960 0.000 0.000 0.288 115 G HA3 0.851 4.811 3.960 0.000 0.000 0.288 115 G C -0.670 174.186 174.900 -0.073 0.000 1.408 115 G CA 0.046 45.099 45.100 -0.079 0.000 0.852 115 G HN 1.701 nan 8.290 nan 0.000 0.487 116 M N -0.761 118.796 119.600 -0.072 0.000 2.426 116 M HA 0.859 5.340 4.480 0.000 0.000 0.289 116 M C -1.966 174.291 176.300 -0.073 0.000 1.168 116 M CA -0.842 54.409 55.300 -0.081 0.000 0.933 116 M CB 2.617 35.165 32.600 -0.086 0.000 1.750 116 M HN 0.531 nan 8.290 nan 0.000 0.494 117 E N 0.940 121.090 120.200 -0.082 0.000 2.381 117 E HA 0.522 4.873 4.350 0.000 0.000 0.286 117 E C -1.996 174.567 176.600 -0.062 0.000 0.960 117 E CA -0.230 56.130 56.400 -0.066 0.000 0.793 117 E CB 2.525 32.187 29.700 -0.062 0.000 1.225 117 E HN 0.732 nan 8.360 nan 0.000 0.420 118 S N 5.021 120.695 115.700 -0.043 0.000 2.532 118 S HA 0.301 4.771 4.470 0.000 0.000 0.256 118 S C 0.577 175.193 174.600 0.028 0.000 1.298 118 S CA -0.401 57.790 58.200 -0.016 0.000 1.166 118 S CB 0.138 63.314 63.200 -0.040 0.000 1.022 118 S HN 0.699 nan 8.310 nan 0.000 0.480 119 M N 1.986 121.626 119.600 0.066 0.000 2.254 119 M HA -0.026 4.454 4.480 0.000 0.000 0.265 119 M C 2.245 178.715 176.300 0.282 0.000 1.066 119 M CA 0.941 56.315 55.300 0.123 0.000 1.123 119 M CB -0.395 32.238 32.600 0.055 0.000 1.388 119 M HN 0.550 nan 8.290 nan 0.000 0.425 120 S N 0.505 116.343 115.700 0.230 0.000 2.359 120 S HA -0.062 4.408 4.470 0.000 0.000 0.224 120 S C 1.680 176.286 174.600 0.011 0.000 1.035 120 S CA 1.181 59.404 58.200 0.037 0.000 1.018 120 S CB -0.119 63.055 63.200 -0.043 0.000 0.876 120 S HN 0.405 nan 8.310 nan 0.000 0.448 121 M N 1.079 120.694 119.600 0.026 0.000 2.628 121 M HA 0.275 4.755 4.480 0.000 0.000 0.232 121 M C 0.544 176.861 176.300 0.029 0.000 1.128 121 M CA -0.228 55.081 55.300 0.015 0.000 1.040 121 M CB -1.569 31.031 32.600 -0.000 0.000 1.608 121 M HN 0.138 nan 8.290 nan 0.000 0.507 122 A N 3.067 125.914 122.820 0.045 0.000 2.409 122 A HA 0.475 4.795 4.320 0.000 0.000 0.267 122 A C -1.908 175.685 177.584 0.016 0.000 1.127 122 A CA -0.955 51.096 52.037 0.023 0.000 0.795 122 A CB -0.391 18.619 19.000 0.017 0.000 1.061 122 A HN 0.172 nan 8.150 nan 0.000 0.502 123 P HA 0.288 nan 4.420 nan 0.000 0.277 123 P C -0.814 176.484 177.300 -0.003 0.000 1.271 123 P CA -0.171 62.960 63.100 0.051 0.000 0.795 123 P CB 0.638 32.375 31.700 0.061 0.000 1.101 124 H N -1.380 117.720 119.070 0.051 0.000 2.479 124 H HA 0.487 5.043 4.556 0.001 0.000 0.335 124 H C 0.077 175.445 175.328 0.066 0.000 1.142 124 H CA 0.060 56.144 56.048 0.059 0.000 1.234 124 H CB 0.721 30.515 29.762 0.055 0.000 1.503 124 H HN 0.618 nan 8.280 nan 0.000 0.510 125 C N 0.831 120.238 119.300 0.178 0.000 3.291 125 C HA 0.991 5.452 4.460 0.000 0.000 0.316 125 C C -0.850 174.241 174.990 0.167 0.000 1.391 125 C CA -0.851 58.254 59.018 0.144 0.000 1.394 125 C CB 0.828 28.622 27.740 0.090 0.000 1.744 125 C HN 0.990 nan 8.230 nan 0.000 0.461 126 A N -0.080 122.834 122.820 0.157 0.000 2.547 126 A HA 0.686 5.007 4.320 0.000 0.000 0.297 126 A C -1.213 176.432 177.584 0.101 0.000 1.056 126 A CA -0.235 51.897 52.037 0.158 0.000 0.688 126 A CB 0.780 19.936 19.000 0.260 0.000 1.282 126 A HN 1.263 nan 8.150 nan 0.000 0.400 127 H N 2.997 122.049 119.070 -0.030 0.000 2.782 127 H HA 0.492 5.049 4.556 0.001 0.000 0.285 127 H C -0.710 174.534 175.328 -0.140 0.000 1.093 127 H CA -0.102 55.909 56.048 -0.062 0.000 1.410 127 H CB 0.490 30.225 29.762 -0.045 0.000 1.439 127 H HN 0.525 nan 8.280 nan 0.000 0.469 128 L N 5.253 126.255 121.223 -0.370 0.000 3.229 128 L HA 0.222 4.563 4.340 0.000 0.000 0.286 128 L C 2.123 178.765 176.870 -0.380 0.000 1.239 128 L CA -0.153 54.425 54.840 -0.437 0.000 1.035 128 L CB 0.232 42.096 42.059 -0.325 0.000 1.408 128 L HN 0.577 nan 8.230 nan 0.000 0.593 129 R N 0.625 120.849 120.500 -0.461 0.000 2.081 129 R HA -0.085 4.255 4.340 0.000 0.000 0.235 129 R C 2.239 178.407 176.300 -0.220 0.000 1.131 129 R CA 1.620 57.573 56.100 -0.244 0.000 0.960 129 R CB -0.290 29.957 30.300 -0.088 0.000 0.856 129 R HN 0.431 nan 8.270 nan 0.000 0.436 130 G N -0.072 108.554 108.800 -0.291 0.000 2.422 130 G HA2 0.135 4.096 3.960 0.000 0.000 0.218 130 G HA3 0.135 4.096 3.960 0.000 0.000 0.218 130 G C 0.457 175.266 174.900 -0.152 0.000 1.140 130 G CA 0.614 45.613 45.100 -0.169 0.000 0.775 130 G HN 0.629 nan 8.290 nan 0.000 0.545 131 G N -2.015 106.661 108.800 -0.206 0.000 2.650 131 G HA2 0.117 4.078 3.960 0.000 0.000 0.686 131 G HA3 0.117 4.078 3.960 0.000 0.000 0.686 131 G C -0.882 173.921 174.900 -0.163 0.000 1.205 131 G CA -0.467 44.534 45.100 -0.164 0.000 0.781 131 G HN 0.806 nan 8.290 nan 0.000 0.648 132 V N 3.896 123.724 119.914 -0.143 0.000 2.294 132 V HA 0.289 4.409 4.120 0.000 0.000 0.272 132 V C 1.443 177.528 176.094 -0.016 0.000 1.027 132 V CA -0.503 61.745 62.300 -0.086 0.000 0.823 132 V CB 1.260 33.028 31.823 -0.092 0.000 1.030 132 V HN 0.814 nan 8.190 nan 0.000 0.457 133 K N 3.587 123.979 120.400 -0.013 0.000 2.103 133 K HA -0.025 4.295 4.320 0.000 0.000 0.207 133 K C 0.498 177.110 176.600 0.020 0.000 1.048 133 K CA 1.457 57.745 56.287 0.002 0.000 0.930 133 K CB 0.183 32.682 32.500 -0.002 0.000 0.716 133 K HN 0.654 nan 8.250 nan 0.000 0.444 134 M N -1.765 117.854 119.600 0.032 0.000 2.490 134 M HA 0.383 4.863 4.480 0.000 0.000 0.286 134 M C -1.516 174.818 176.300 0.057 0.000 1.185 134 M CA 0.269 55.593 55.300 0.041 0.000 0.912 134 M CB 2.460 35.076 32.600 0.027 0.000 1.744 134 M HN 0.336 nan 8.290 nan 0.000 0.494 135 G N 2.443 111.280 108.800 0.060 0.000 2.663 135 G HA2 -0.049 3.911 3.960 0.000 0.000 0.686 135 G HA3 -0.049 3.911 3.960 0.000 0.000 0.686 135 G C -1.609 173.352 174.900 0.102 0.000 1.246 135 G CA -0.556 44.583 45.100 0.065 0.000 0.795 135 G HN 0.844 nan 8.290 nan 0.000 0.627 136 D N -0.251 120.186 120.400 0.063 0.000 2.360 136 D HA 0.636 5.276 4.640 0.000 0.000 0.242 136 D C 0.638 177.014 176.300 0.126 0.000 1.184 136 D CA 0.948 54.959 54.000 0.019 0.000 0.930 136 D CB 0.623 41.404 40.800 -0.031 0.000 1.161 136 D HN 0.695 nan 8.370 nan 0.000 0.447 137 F N -2.280 117.677 119.950 0.011 0.000 2.626 137 F HA 0.582 5.109 4.527 -0.000 0.000 0.311 137 F C -0.384 175.431 175.800 0.024 0.000 1.088 137 F CA -1.324 56.686 58.000 0.016 0.000 0.949 137 F CB 1.232 40.239 39.000 0.013 0.000 1.322 137 F HN -0.120 nan 8.300 nan 0.000 0.461 138 K N 1.910 122.458 120.400 0.247 0.000 2.118 138 K HA 0.510 4.831 4.320 0.000 0.000 0.267 138 K C -0.832 175.899 176.600 0.219 0.000 0.991 138 K CA -0.862 55.505 56.287 0.133 0.000 0.916 138 K CB 1.142 33.718 32.500 0.126 0.000 1.041 138 K HN 0.543 nan 8.250 nan 0.000 0.455 139 M N 4.004 123.681 119.600 0.127 0.000 2.066 139 M HA 0.306 4.786 4.480 0.000 0.000 0.340 139 M C -0.799 175.645 176.300 0.241 0.000 1.053 139 M CA -0.913 54.499 55.300 0.186 0.000 0.983 139 M CB 0.911 33.568 32.600 0.095 0.000 1.520 139 M HN 0.403 nan 8.290 nan 0.000 0.428 140 I N 2.761 123.463 120.570 0.220 0.000 2.395 140 I HA 0.106 4.276 4.170 0.000 0.000 0.289 140 I C 0.563 176.727 176.117 0.077 0.000 1.023 140 I CA -0.433 60.964 61.300 0.161 0.000 1.350 140 I CB 0.607 38.667 38.000 0.100 0.000 1.409 140 I HN 0.489 nan 8.210 nan 0.000 0.507 141 D N 4.812 125.192 120.400 -0.033 0.000 2.374 141 D HA 0.006 4.646 4.640 0.000 0.000 0.240 141 D C 1.461 177.642 176.300 -0.199 0.000 1.229 141 D CA -0.043 53.694 54.000 -0.439 0.000 0.895 141 D CB 0.860 41.499 40.800 -0.267 0.000 1.046 141 D HN 0.703 nan 8.370 nan 0.000 0.498 142 T N 1.314 115.767 114.554 -0.169 0.000 2.869 142 T HA -0.265 4.086 4.350 0.000 0.000 0.270 142 T C 1.892 176.546 174.700 -0.076 0.000 1.082 142 T CA 1.047 63.096 62.100 -0.084 0.000 1.123 142 T CB -0.234 68.601 68.868 -0.055 0.000 0.856 142 T HN 0.504 nan 8.240 nan 0.000 0.499 143 M N 0.245 119.794 119.600 -0.085 0.000 2.099 143 M HA 0.017 4.498 4.480 0.000 0.000 0.262 143 M C 1.901 178.163 176.300 -0.064 0.000 1.067 143 M CA 1.679 56.942 55.300 -0.061 0.000 1.124 143 M CB -0.138 32.444 32.600 -0.029 0.000 1.353 143 M HN 0.176 nan 8.290 nan 0.000 0.410 144 I N 0.383 120.928 120.570 -0.042 0.000 2.233 144 I HA -0.197 3.973 4.170 0.000 0.000 0.243 144 I C 2.357 178.456 176.117 -0.030 0.000 1.093 144 I CA 1.291 62.585 61.300 -0.010 0.000 1.380 144 I CB -1.346 36.686 38.000 0.053 0.000 1.067 144 I HN 0.323 nan 8.210 nan 0.000 0.413 145 K N 1.486 121.869 120.400 -0.030 0.000 2.031 145 K HA -0.131 4.189 4.320 0.000 0.000 0.205 145 K C 1.440 178.006 176.600 -0.058 0.000 1.049 145 K CA 1.597 57.863 56.287 -0.034 0.000 0.939 145 K CB -0.119 32.368 32.500 -0.022 0.000 0.717 145 K HN 0.132 nan 8.250 nan 0.000 0.438 146 D N -1.550 118.814 120.400 -0.060 0.000 2.346 146 D HA 0.109 4.749 4.640 0.000 0.000 0.206 146 D C 1.309 177.566 176.300 -0.072 0.000 1.001 146 D CA 0.997 54.959 54.000 -0.064 0.000 0.871 146 D CB 0.715 41.485 40.800 -0.050 0.000 0.943 146 D HN 0.429 nan 8.370 nan 0.000 0.518 147 G N -0.434 108.315 108.800 -0.084 0.000 2.707 147 G HA2 0.125 4.086 3.960 0.000 0.000 0.198 147 G HA3 0.125 4.086 3.960 0.000 0.000 0.198 147 G C 1.102 175.925 174.900 -0.129 0.000 1.065 147 G CA -0.128 44.913 45.100 -0.099 0.000 0.763 147 G HN 0.187 nan 8.290 nan 0.000 0.625 148 L N 1.361 122.487 121.223 -0.163 0.000 2.906 148 L HA 0.338 4.678 4.340 0.000 0.000 0.255 148 L C -0.017 176.652 176.870 -0.334 0.000 1.166 148 L CA 0.100 54.765 54.840 -0.292 0.000 0.977 148 L CB 1.108 42.920 42.059 -0.412 0.000 1.313 148 L HN -0.090 nan 8.230 nan 0.000 0.549 149 T N -0.419 114.036 114.554 -0.164 0.000 2.797 149 T HA 0.175 4.525 4.350 0.000 0.000 0.279 149 T C -0.601 174.057 174.700 -0.069 0.000 0.991 149 T CA -0.416 61.632 62.100 -0.088 0.000 0.979 149 T CB 2.083 70.929 68.868 -0.036 0.000 0.943 149 T HN 0.000 nan 8.240 nan 0.000 0.444 150 D N 2.065 122.459 120.400 -0.009 0.000 2.417 150 D HA 0.334 4.974 4.640 0.000 0.000 0.250 150 D C 1.098 177.313 176.300 -0.142 0.000 1.166 150 D CA -0.249 53.736 54.000 -0.024 0.000 0.881 150 D CB 0.688 41.535 40.800 0.078 0.000 1.164 150 D HN 0.557 nan 8.370 nan 0.000 0.467 151 A N 3.354 125.979 122.820 -0.326 0.000 2.168 151 A HA -0.019 4.302 4.320 0.000 0.000 0.215 151 A C 1.128 178.373 177.584 -0.564 0.000 1.152 151 A CA 0.671 52.410 52.037 -0.497 0.000 0.716 151 A CB -0.424 18.120 19.000 -0.760 0.000 0.794 151 A HN 0.640 nan 8.150 nan 0.000 0.465 152 F N -3.331 116.561 119.950 -0.097 0.000 2.500 152 F HA 0.206 4.733 4.527 0.001 0.000 0.285 152 F C 1.481 176.996 175.800 -0.474 0.000 1.088 152 F CA 0.409 58.265 58.000 -0.240 0.000 1.432 152 F CB -0.167 38.715 39.000 -0.196 0.000 1.131 152 F HN 0.208 nan 8.300 nan 0.000 0.582 153 Y N -0.285 119.923 120.300 -0.155 0.000 2.467 153 Y HA 0.400 4.950 4.550 0.000 0.000 0.250 153 Y C 1.977 177.608 175.900 -0.448 0.000 1.155 153 Y CA 0.024 57.868 58.100 -0.427 0.000 1.249 153 Y CB 0.111 37.989 38.460 -0.971 0.000 1.146 153 Y HN 0.144 nan 8.280 nan 0.000 0.524 154 G N 0.184 108.873 108.800 -0.186 0.000 2.196 154 G HA2 -0.368 3.593 3.960 0.000 0.000 0.268 154 G HA3 -0.368 3.593 3.960 0.000 0.000 0.268 154 G C -0.043 174.870 174.900 0.022 0.000 0.975 154 G CA 0.820 45.871 45.100 -0.081 0.000 0.648 154 G HN 0.443 nan 8.290 nan 0.000 0.538 155 Y N -0.704 119.670 120.300 0.123 0.000 2.488 155 Y HA 0.810 5.360 4.550 0.000 0.000 0.325 155 Y C 0.538 176.498 175.900 0.099 0.000 1.204 155 Y CA -2.990 55.181 58.100 0.117 0.000 1.229 155 Y CB 0.359 38.884 38.460 0.107 0.000 1.274 155 Y HN 0.264 nan 8.280 nan 0.000 0.493 156 H N 2.444 121.684 119.070 0.284 0.000 2.679 156 H HA 0.103 4.660 4.556 0.000 0.000 0.369 156 H C 1.074 176.384 175.328 -0.029 0.000 1.178 156 H CA 0.022 56.140 56.048 0.116 0.000 1.419 156 H CB 1.137 30.977 29.762 0.130 0.000 1.458 156 H HN 0.816 nan 8.280 nan 0.000 0.605 157 M N 3.010 122.568 119.600 -0.070 0.000 2.106 157 M HA -0.138 4.342 4.480 0.000 0.000 0.259 157 M C 2.380 178.467 176.300 -0.354 0.000 1.068 157 M CA 1.583 56.872 55.300 -0.017 0.000 1.100 157 M CB -1.687 30.989 32.600 0.126 0.000 1.351 157 M HN 0.821 nan 8.290 nan 0.000 0.404 158 G N -0.346 108.074 108.800 -0.634 0.000 2.469 158 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 158 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 158 G C 1.564 175.827 174.900 -1.063 0.000 1.150 158 G CA 1.769 45.741 45.100 -1.880 0.000 0.763 158 G HN 0.424 nan 8.290 nan 0.000 0.561 159 T N 0.917 115.072 114.554 -0.664 0.000 2.684 159 T HA -0.193 4.157 4.350 0.000 0.000 0.267 159 T C 2.813 177.182 174.700 -0.552 0.000 1.036 159 T CA 2.545 64.309 62.100 -0.560 0.000 1.148 159 T CB -0.767 67.657 68.868 -0.741 0.000 0.863 159 T HN 0.630 nan 8.240 nan 0.000 0.436 160 T N 1.254 115.565 114.554 -0.405 0.000 2.737 160 T HA -0.138 4.212 4.350 0.000 0.000 0.269 160 T C 2.160 176.689 174.700 -0.285 0.000 1.040 160 T CA 1.551 63.512 62.100 -0.232 0.000 1.142 160 T CB -0.614 68.218 68.868 -0.060 0.000 0.861 160 T HN 0.343 nan 8.240 nan 0.000 0.456 161 A N 1.659 124.183 122.820 -0.493 0.000 1.902 161 A HA -0.067 4.253 4.320 0.000 0.000 0.217 161 A C 2.471 179.872 177.584 -0.306 0.000 1.181 161 A CA 1.529 53.271 52.037 -0.492 0.000 0.623 161 A CB -0.575 17.802 19.000 -1.038 0.000 0.818 161 A HN 0.562 nan 8.150 nan 0.000 0.443 162 E N 0.405 120.410 120.200 -0.326 0.000 2.110 162 E HA -0.168 4.182 4.350 0.000 0.000 0.193 162 E C 1.687 178.200 176.600 -0.145 0.000 0.988 162 E CA 1.096 57.379 56.400 -0.195 0.000 0.804 162 E CB -0.396 29.195 29.700 -0.182 0.000 0.745 162 E HN 0.569 nan 8.360 nan 0.000 0.458 163 N N 0.599 119.192 118.700 -0.177 0.000 2.104 163 N HA -0.129 4.611 4.740 0.000 0.000 0.190 163 N C 2.040 177.530 175.510 -0.034 0.000 1.024 163 N CA 0.935 53.917 53.050 -0.113 0.000 0.853 163 N CB -0.474 37.937 38.487 -0.126 0.000 1.008 163 N HN 0.020 nan 8.380 nan 0.000 0.424 164 V N 1.391 121.290 119.914 -0.026 0.000 2.427 164 V HA -0.132 3.989 4.120 0.000 0.000 0.248 164 V C 2.395 178.561 176.094 0.120 0.000 1.051 164 V CA 1.549 63.898 62.300 0.082 0.000 1.048 164 V CB -0.998 30.834 31.823 0.015 0.000 0.666 164 V HN 0.279 nan 8.190 nan 0.000 0.456 165 A N 0.455 123.288 122.820 0.022 0.000 1.841 165 A HA -0.285 4.035 4.320 0.000 0.000 0.216 165 A C 2.267 179.893 177.584 0.070 0.000 1.199 165 A CA 2.340 54.400 52.037 0.039 0.000 0.621 165 A CB -0.585 18.410 19.000 -0.009 0.000 0.835 165 A HN 0.533 nan 8.150 nan 0.000 0.445 166 K N -0.862 119.553 120.400 0.025 0.000 2.015 166 K HA -0.293 4.027 4.320 0.000 0.000 0.216 166 K C 2.456 179.069 176.600 0.023 0.000 1.052 166 K CA 2.005 58.301 56.287 0.014 0.000 0.937 166 K CB -0.318 32.173 32.500 -0.014 0.000 0.719 166 K HN 0.657 nan 8.250 nan 0.000 0.446 167 Q N -0.319 119.499 119.800 0.030 0.000 2.077 167 Q HA -0.204 4.137 4.340 0.000 0.000 0.206 167 Q C 1.419 177.369 176.000 -0.083 0.000 0.989 167 Q CA 1.867 57.656 55.803 -0.023 0.000 0.853 167 Q CB -0.083 28.664 28.738 0.015 0.000 0.907 167 Q HN 0.432 nan 8.270 nan 0.000 0.418 168 W N 0.673 121.948 121.300 -0.041 0.000 3.256 168 W HA 0.132 4.792 4.660 0.000 0.000 0.269 168 W C 0.010 176.511 176.519 -0.030 0.000 1.310 168 W CA 0.172 57.495 57.345 -0.037 0.000 1.673 168 W CB 0.462 29.896 29.460 -0.042 0.000 1.115 168 W HN 0.220 nan 8.180 nan 0.000 0.686 169 Q N 0.142 120.021 119.800 0.132 0.000 2.453 169 Q HA -0.224 4.117 4.340 0.000 0.000 0.294 169 Q C -0.467 175.588 176.000 0.092 0.000 1.295 169 Q CA 0.557 56.406 55.803 0.077 0.000 0.853 169 Q CB -2.523 26.238 28.738 0.038 0.000 1.193 169 Q HN 0.362 nan 8.270 nan 0.000 0.461 170 L N 1.379 122.664 121.223 0.103 0.000 2.295 170 L HA 0.242 4.582 4.340 0.000 0.000 0.288 170 L C 1.211 178.109 176.870 0.046 0.000 1.079 170 L CA -0.329 54.554 54.840 0.071 0.000 0.830 170 L CB 0.690 42.778 42.059 0.048 0.000 1.200 170 L HN 0.202 nan 8.230 nan 0.000 0.438 171 S N 2.152 117.878 115.700 0.044 0.000 2.596 171 S HA 0.103 4.574 4.470 0.000 0.000 0.260 171 S C 1.115 175.739 174.600 0.039 0.000 1.336 171 S CA -0.533 57.690 58.200 0.037 0.000 0.993 171 S CB 1.345 64.567 63.200 0.037 0.000 0.923 171 S HN 0.699 nan 8.310 nan 0.000 0.567 172 R N 0.973 121.495 120.500 0.037 0.000 2.081 172 R HA -0.102 4.238 4.340 0.000 0.000 0.235 172 R C 1.411 177.740 176.300 0.049 0.000 1.131 172 R CA 2.277 58.401 56.100 0.041 0.000 0.960 172 R CB -1.304 29.017 30.300 0.034 0.000 0.856 172 R HN 0.822 nan 8.270 nan 0.000 0.436 173 D N 0.127 120.554 120.400 0.044 0.000 2.117 173 D HA -0.184 4.456 4.640 0.000 0.000 0.198 173 D C 1.572 177.908 176.300 0.061 0.000 0.982 173 D CA 1.476 55.505 54.000 0.047 0.000 0.828 173 D CB -0.173 40.650 40.800 0.038 0.000 0.967 173 D HN 0.568 nan 8.370 nan 0.000 0.464 174 E N 0.723 120.960 120.200 0.062 0.000 2.204 174 E HA -0.166 4.184 4.350 0.000 0.000 0.194 174 E C 1.825 178.483 176.600 0.097 0.000 0.989 174 E CA 0.722 57.167 56.400 0.076 0.000 0.824 174 E CB 0.169 29.906 29.700 0.061 0.000 0.756 174 E HN 0.290 nan 8.360 nan 0.000 0.477 175 Q N -0.140 119.709 119.800 0.082 0.000 2.212 175 Q HA -0.077 4.264 4.340 0.000 0.000 0.199 175 Q C 1.483 177.571 176.000 0.147 0.000 0.950 175 Q CA 0.977 56.838 55.803 0.097 0.000 0.863 175 Q CB 0.266 29.044 28.738 0.068 0.000 0.944 175 Q HN 0.230 nan 8.270 nan 0.000 0.465 176 D N 0.764 121.230 120.400 0.110 0.000 2.149 176 D HA -0.072 4.568 4.640 0.000 0.000 0.201 176 D C 1.769 178.126 176.300 0.096 0.000 0.972 176 D CA 1.155 55.213 54.000 0.096 0.000 0.835 176 D CB -0.060 40.779 40.800 0.065 0.000 0.966 176 D HN 0.221 nan 8.370 nan 0.000 0.476 177 A N 0.299 123.179 122.820 0.101 0.000 1.877 177 A HA -0.178 4.143 4.320 0.000 0.000 0.216 177 A C 2.136 179.783 177.584 0.105 0.000 1.186 177 A CA 1.041 53.129 52.037 0.086 0.000 0.620 177 A CB -1.034 18.018 19.000 0.087 0.000 0.822 177 A HN 0.273 nan 8.150 nan 0.000 0.443 178 F N 0.872 120.835 119.950 0.022 0.000 2.102 178 F HA -0.052 4.475 4.527 0.000 0.000 0.298 178 F C 2.533 178.343 175.800 0.017 0.000 1.105 178 F CA 1.266 59.279 58.000 0.021 0.000 1.239 178 F CB -0.373 38.642 39.000 0.025 0.000 0.991 178 F HN 0.255 nan 8.300 nan 0.000 0.474 179 A N -0.028 122.919 122.820 0.212 0.000 1.877 179 A HA -0.150 4.170 4.320 0.000 0.000 0.216 179 A C 2.287 179.857 177.584 -0.024 0.000 1.186 179 A CA 2.134 54.234 52.037 0.104 0.000 0.620 179 A CB -1.429 17.649 19.000 0.129 0.000 0.822 179 A HN 0.269 nan 8.150 nan 0.000 0.443 180 V N 0.051 119.958 119.914 -0.011 0.000 2.252 180 V HA -0.309 3.812 4.120 0.000 0.000 0.249 180 V C 3.070 179.113 176.094 -0.084 0.000 1.056 180 V CA 2.158 64.435 62.300 -0.038 0.000 1.022 180 V CB -1.483 30.330 31.823 -0.017 0.000 0.641 180 V HN 0.636 nan 8.190 nan 0.000 0.445 181 A N -0.543 122.204 122.820 -0.121 0.000 1.908 181 A HA -0.287 4.033 4.320 0.000 0.000 0.218 181 A C 2.569 180.027 177.584 -0.210 0.000 1.181 181 A CA 2.457 54.394 52.037 -0.166 0.000 0.627 181 A CB -0.921 17.953 19.000 -0.209 0.000 0.818 181 A HN 0.504 nan 8.150 nan 0.000 0.445 182 S N -1.150 114.376 115.700 -0.291 0.000 2.370 182 S HA -0.221 4.249 4.470 0.000 0.000 0.226 182 S C 2.219 176.745 174.600 -0.122 0.000 1.033 182 S CA 1.696 59.752 58.200 -0.240 0.000 1.011 182 S CB -0.382 62.672 63.200 -0.242 0.000 0.852 182 S HN 0.607 nan 8.310 nan 0.000 0.457 183 Q N 1.106 120.844 119.800 -0.102 0.000 2.050 183 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 183 Q C 2.027 177.974 176.000 -0.088 0.000 0.980 183 Q CA 1.665 57.417 55.803 -0.086 0.000 0.840 183 Q CB -0.949 27.740 28.738 -0.082 0.000 0.898 183 Q HN 0.718 nan 8.270 nan 0.000 0.424 184 N N 0.653 119.299 118.700 -0.089 0.000 2.069 184 N HA -0.160 4.581 4.740 0.000 0.000 0.191 184 N C 1.799 177.262 175.510 -0.080 0.000 1.031 184 N CA 1.071 54.070 53.050 -0.085 0.000 0.852 184 N CB -0.053 38.389 38.487 -0.074 0.000 1.018 184 N HN 0.180 nan 8.380 nan 0.000 0.423 185 K N 0.693 121.045 120.400 -0.080 0.000 2.057 185 K HA -0.064 4.257 4.320 0.000 0.000 0.207 185 K C 2.199 178.790 176.600 -0.015 0.000 1.049 185 K CA 1.149 57.399 56.287 -0.061 0.000 0.931 185 K CB -0.113 32.344 32.500 -0.072 0.000 0.714 185 K HN 0.174 nan 8.250 nan 0.000 0.440 186 A N 1.482 124.315 122.820 0.022 0.000 1.898 186 A HA -0.207 4.113 4.320 0.000 0.000 0.216 186 A C 2.089 179.743 177.584 0.116 0.000 1.181 186 A CA 1.384 53.513 52.037 0.153 0.000 0.620 186 A CB -0.373 18.680 19.000 0.089 0.000 0.819 186 A HN 0.300 nan 8.150 nan 0.000 0.442 187 E N -0.023 120.149 120.200 -0.048 0.000 2.077 187 E HA -0.169 4.181 4.350 0.000 0.000 0.193 187 E C 2.260 178.794 176.600 -0.109 0.000 0.989 187 E CA 1.066 57.362 56.400 -0.174 0.000 0.800 187 E CB -0.231 29.290 29.700 -0.299 0.000 0.746 187 E HN 0.520 nan 8.360 nan 0.000 0.452 188 A N 1.498 124.266 122.820 -0.086 0.000 1.865 188 A HA -0.194 4.127 4.320 0.000 0.000 0.217 188 A C 2.453 179.974 177.584 -0.105 0.000 1.191 188 A CA 2.380 54.366 52.037 -0.085 0.000 0.623 188 A CB -0.971 17.981 19.000 -0.081 0.000 0.826 188 A HN 0.396 nan 8.150 nan 0.000 0.444 189 A N -1.055 121.682 122.820 -0.139 0.000 1.908 189 A HA -0.276 4.045 4.320 0.000 0.000 0.218 189 A C 2.229 179.608 177.584 -0.341 0.000 1.181 189 A CA 2.078 53.907 52.037 -0.346 0.000 0.627 189 A CB -0.680 17.983 19.000 -0.561 0.000 0.818 189 A HN 0.701 nan 8.150 nan 0.000 0.445 190 Q N -0.406 119.386 119.800 -0.014 0.000 2.020 190 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 190 Q C 2.107 178.136 176.000 0.048 0.000 0.982 190 Q CA 1.882 57.791 55.803 0.176 0.000 0.838 190 Q CB -0.153 28.740 28.738 0.258 0.000 0.899 190 Q HN 0.642 nan 8.270 nan 0.000 0.423 191 K N 0.264 120.668 120.400 0.007 0.000 2.044 191 K HA -0.166 4.154 4.320 0.000 0.000 0.210 191 K C 1.367 177.954 176.600 -0.022 0.000 1.049 191 K CA 1.518 57.806 56.287 0.002 0.000 0.927 191 K CB -0.124 32.366 32.500 -0.018 0.000 0.713 191 K HN 0.307 nan 8.250 nan 0.000 0.443 192 D N -0.565 119.798 120.400 -0.062 0.000 2.371 192 D HA -0.004 4.636 4.640 0.000 0.000 0.234 192 D C 1.052 177.303 176.300 -0.082 0.000 1.049 192 D CA 0.892 54.847 54.000 -0.075 0.000 0.907 192 D CB 0.064 40.803 40.800 -0.101 0.000 0.891 192 D HN 0.483 nan 8.370 nan 0.000 0.531 193 G N 1.040 109.799 108.800 -0.068 0.000 2.184 193 G HA2 -0.418 3.542 3.960 0.000 0.000 0.264 193 G HA3 -0.418 3.542 3.960 0.000 0.000 0.264 193 G C 1.304 176.136 174.900 -0.113 0.000 0.975 193 G CA 0.239 45.304 45.100 -0.057 0.000 0.642 193 G HN 0.356 nan 8.290 nan 0.000 0.536 194 R N -0.987 119.372 120.500 -0.235 0.000 2.193 194 R HA 0.014 4.354 4.340 0.000 0.000 0.229 194 R C 1.684 177.734 176.300 -0.416 0.000 1.110 194 R CA 1.475 57.354 56.100 -0.368 0.000 0.988 194 R CB -0.282 29.697 30.300 -0.536 0.000 0.871 194 R HN 0.501 nan 8.270 nan 0.000 0.458 195 F N 0.204 120.137 119.950 -0.029 0.000 2.746 195 F HA 0.135 4.662 4.527 0.001 0.000 0.297 195 F C 2.152 177.902 175.800 -0.083 0.000 1.113 195 F CA -0.023 57.950 58.000 -0.046 0.000 1.367 195 F CB -0.139 38.848 39.000 -0.021 0.000 1.111 195 F HN -0.161 nan 8.300 nan 0.000 0.590 196 K N 0.818 121.251 120.400 0.055 0.000 2.044 196 K HA -0.207 4.113 4.320 0.000 0.000 0.210 196 K C 1.409 177.954 176.600 -0.091 0.000 1.049 196 K CA 2.141 58.426 56.287 -0.003 0.000 0.927 196 K CB -0.152 32.346 32.500 -0.004 0.000 0.713 196 K HN 0.095 nan 8.250 nan 0.000 0.443 197 D N 0.653 120.962 120.400 -0.152 0.000 2.092 197 D HA -0.214 4.426 4.640 0.000 0.000 0.193 197 D C 1.868 177.764 176.300 -0.674 0.000 0.994 197 D CA 1.764 55.584 54.000 -0.300 0.000 0.828 197 D CB -0.332 40.340 40.800 -0.213 0.000 0.963 197 D HN 0.601 nan 8.370 nan 0.000 0.450 198 E N 0.606 120.290 120.200 -0.860 0.000 2.204 198 E HA -0.111 4.240 4.350 0.000 0.000 0.194 198 E C 0.789 177.205 176.600 -0.307 0.000 0.989 198 E CA 0.381 56.263 56.400 -0.864 0.000 0.824 198 E CB -0.079 29.365 29.700 -0.428 0.000 0.756 198 E HN 0.250 nan 8.360 nan 0.000 0.477 199 I N 2.253 122.728 120.570 -0.160 0.000 2.441 199 I HA 0.071 4.242 4.170 0.000 0.000 0.287 199 I C -0.403 175.692 176.117 -0.037 0.000 1.049 199 I CA -0.617 60.655 61.300 -0.047 0.000 1.381 199 I CB 1.804 39.814 38.000 0.016 0.000 1.409 199 I HN -0.037 nan 8.210 nan 0.000 0.523 200 V N 9.570 129.485 119.914 0.001 0.000 2.347 200 V HA 0.410 4.531 4.120 0.000 0.000 0.280 200 V C -2.145 173.989 176.094 0.068 0.000 1.021 200 V CA -2.100 60.214 62.300 0.023 0.000 0.847 200 V CB 1.509 33.349 31.823 0.029 0.000 0.990 200 V HN 0.527 nan 8.190 nan 0.000 0.444 201 P HA 0.099 nan 4.420 nan 0.000 0.265 201 P C -1.179 176.200 177.300 0.131 0.000 1.187 201 P CA 0.340 63.499 63.100 0.098 0.000 0.766 201 P CB 0.171 31.901 31.700 0.049 0.000 0.820 202 F N 3.687 123.664 119.950 0.045 0.000 2.469 202 F HA 0.463 4.990 4.527 0.000 0.000 0.332 202 F C -0.563 175.256 175.800 0.033 0.000 1.103 202 F CA -1.063 56.938 58.000 0.002 0.000 0.979 202 F CB 0.910 39.861 39.000 -0.083 0.000 1.137 202 F HN 0.077 nan 8.300 nan 0.000 0.463 203 I N 7.189 127.223 120.570 -0.893 0.000 2.291 203 I HA 0.153 4.324 4.170 0.000 0.000 0.290 203 I C -0.350 175.463 176.117 -0.507 0.000 1.050 203 I CA -0.606 60.390 61.300 -0.507 0.000 1.245 203 I CB 0.794 38.565 38.000 -0.382 0.000 1.405 203 I HN 0.269 nan 8.210 nan 0.000 0.478 204 V N 7.672 127.565 119.914 -0.034 0.000 2.377 204 V HA 0.025 4.146 4.120 0.000 0.000 0.254 204 V C 1.048 177.160 176.094 0.031 0.000 1.060 204 V CA -0.579 61.815 62.300 0.156 0.000 1.068 204 V CB -0.607 31.378 31.823 0.271 0.000 1.113 204 V HN 0.512 nan 8.190 nan 0.000 0.484 205 K N 4.556 124.949 120.400 -0.012 0.000 2.402 205 K HA 0.156 4.476 4.320 0.000 0.000 0.279 205 K C 0.658 177.267 176.600 0.016 0.000 1.082 205 K CA 0.299 56.574 56.287 -0.019 0.000 1.080 205 K CB 0.823 33.309 32.500 -0.023 0.000 0.899 205 K HN 0.806 nan 8.250 nan 0.000 0.469 206 G N 2.183 110.988 108.800 0.008 0.000 2.642 206 G HA2 0.330 4.290 3.960 0.000 0.000 0.291 206 G HA3 0.330 4.290 3.960 0.000 0.000 0.291 206 G C 0.728 175.632 174.900 0.007 0.000 1.345 206 G CA -0.409 44.700 45.100 0.014 0.000 1.043 206 G HN 0.518 nan 8.290 nan 0.000 0.528 207 R N -0.951 119.553 120.500 0.007 0.000 2.197 207 R HA 0.184 4.524 4.340 0.000 0.000 0.188 207 R C 1.008 177.309 176.300 0.002 0.000 1.015 207 R CA 0.231 56.333 56.100 0.004 0.000 1.132 207 R CB -0.097 30.206 30.300 0.006 0.000 1.134 207 R HN 0.418 nan 8.270 nan 0.000 0.560 208 K N 1.690 122.091 120.400 0.003 0.000 2.596 208 K HA 0.311 4.632 4.320 0.000 0.000 0.211 208 K C -0.126 176.475 176.600 0.001 0.000 1.046 208 K CA 0.456 56.744 56.287 0.001 0.000 1.202 208 K CB 0.695 33.195 32.500 0.001 0.000 0.925 208 K HN 0.490 nan 8.250 nan 0.000 0.486 209 G N 1.328 110.128 108.800 0.001 0.000 2.402 209 G HA2 -0.097 3.864 3.960 0.000 0.000 0.666 209 G HA3 -0.097 3.864 3.960 0.000 0.000 0.666 209 G C -1.856 173.044 174.900 0.001 0.000 1.402 209 G CA -1.098 44.001 45.100 -0.001 0.000 0.920 209 G HN 0.049 nan 8.290 nan 0.000 0.651 210 D N -0.095 120.302 120.400 -0.005 0.000 2.225 210 D HA 0.697 5.337 4.640 0.000 0.000 0.249 210 D C 0.397 176.697 176.300 0.000 0.000 1.052 210 D CA 0.128 54.123 54.000 -0.009 0.000 0.909 210 D CB 1.746 42.529 40.800 -0.028 0.000 1.186 210 D HN 0.474 nan 8.370 nan 0.000 0.431 211 I N 0.927 121.504 120.570 0.013 0.000 2.478 211 I HA 0.129 4.300 4.170 0.000 0.000 0.287 211 I C -0.260 175.883 176.117 0.044 0.000 1.042 211 I CA -0.527 60.791 61.300 0.030 0.000 1.067 211 I CB 2.095 40.123 38.000 0.046 0.000 1.233 211 I HN 0.005 nan 8.210 nan 0.000 0.431 212 T N 5.721 120.295 114.554 0.034 0.000 2.743 212 T HA 0.420 4.770 4.350 0.000 0.000 0.293 212 T C -0.092 174.664 174.700 0.094 0.000 0.945 212 T CA -0.351 61.776 62.100 0.044 0.000 1.030 212 T CB 1.188 70.065 68.868 0.016 0.000 0.912 212 T HN 0.173 nan 8.240 nan 0.000 0.483 213 V N 4.352 124.375 119.914 0.181 0.000 2.435 213 V HA 0.434 4.554 4.120 0.000 0.000 0.290 213 V C 0.263 176.467 176.094 0.185 0.000 1.030 213 V CA -0.725 61.687 62.300 0.186 0.000 0.881 213 V CB 1.628 33.600 31.823 0.249 0.000 0.983 213 V HN 1.024 nan 8.190 nan 0.000 0.445 214 D N 2.154 122.622 120.400 0.113 0.000 2.563 214 D HA 0.387 5.027 4.640 0.000 0.000 0.256 214 D C -0.115 176.232 176.300 0.079 0.000 1.400 214 D CA 0.211 54.270 54.000 0.098 0.000 0.800 214 D CB 0.855 41.697 40.800 0.071 0.000 1.145 214 D HN 0.614 nan 8.370 nan 0.000 0.501 215 A N 0.152 123.010 122.820 0.064 0.000 2.449 215 A HA 0.490 4.810 4.320 0.000 0.000 0.302 215 A C -1.002 176.592 177.584 0.016 0.000 1.048 215 A CA -0.777 51.291 52.037 0.053 0.000 0.708 215 A CB 1.264 20.299 19.000 0.059 0.000 1.274 215 A HN -0.006 nan 8.150 nan 0.000 0.410 216 D N 2.481 122.874 120.400 -0.010 0.000 2.356 216 D HA 0.049 4.690 4.640 0.000 0.000 0.272 216 D C 1.136 177.439 176.300 0.005 0.000 1.337 216 D CA 0.506 54.480 54.000 -0.044 0.000 0.970 216 D CB 0.812 41.517 40.800 -0.159 0.000 1.092 216 D HN 0.771 nan 8.370 nan 0.000 0.516 217 E N 1.497 121.690 120.200 -0.012 0.000 2.482 217 E HA -0.211 4.140 4.350 0.000 0.000 0.196 217 E C 1.192 177.846 176.600 0.089 0.000 1.047 217 E CA 0.418 56.822 56.400 0.007 0.000 0.869 217 E CB -0.083 29.581 29.700 -0.060 0.000 0.836 217 E HN 0.457 nan 8.360 nan 0.000 0.520 218 Y N 1.641 121.919 120.300 -0.037 0.000 2.475 218 Y HA 0.222 4.772 4.550 0.001 0.000 0.289 218 Y C 0.594 176.505 175.900 0.017 0.000 1.121 218 Y CA -0.682 57.411 58.100 -0.012 0.000 1.257 218 Y CB 0.280 38.730 38.460 -0.016 0.000 1.026 218 Y HN -0.100 nan 8.280 nan 0.000 0.555 219 I N 4.186 124.773 120.570 0.029 0.000 2.752 219 I HA -0.078 4.093 4.170 0.000 0.000 0.289 219 I C 0.188 176.322 176.117 0.029 0.000 1.197 219 I CA 0.522 61.810 61.300 -0.020 0.000 1.432 219 I CB 0.278 38.302 38.000 0.040 0.000 1.359 219 I HN 0.131 nan 8.210 nan 0.000 0.571 220 R N 4.984 125.454 120.500 -0.050 0.000 2.294 220 R HA 0.471 4.811 4.340 0.000 0.000 0.319 220 R C -1.008 175.350 176.300 0.097 0.000 0.984 220 R CA -0.956 55.168 56.100 0.040 0.000 0.861 220 R CB 0.758 31.019 30.300 -0.065 0.000 1.104 220 R HN 0.447 nan 8.270 nan 0.000 0.451 221 H N 1.181 120.220 119.070 -0.051 0.000 2.722 221 H HA 0.232 4.788 4.556 0.001 0.000 0.328 221 H C 1.225 176.535 175.328 -0.031 0.000 1.067 221 H CA 0.848 56.877 56.048 -0.031 0.000 1.447 221 H CB 1.246 30.995 29.762 -0.021 0.000 1.469 221 H HN 1.012 nan 8.280 nan 0.000 0.544 222 G N 2.002 110.818 108.800 0.026 0.000 2.221 222 G HA2 -0.217 3.744 3.960 0.000 0.000 0.265 222 G HA3 -0.217 3.744 3.960 0.000 0.000 0.265 222 G C 0.487 175.385 174.900 -0.002 0.000 1.041 222 G CA 0.049 45.155 45.100 0.009 0.000 0.807 222 G HN 0.958 nan 8.290 nan 0.000 0.502 223 A N 0.238 123.048 122.820 -0.017 0.000 2.584 223 A HA 0.533 4.854 4.320 0.000 0.000 0.239 223 A C 1.126 178.700 177.584 -0.017 0.000 1.043 223 A CA 1.557 53.581 52.037 -0.022 0.000 0.756 223 A CB 0.103 19.080 19.000 -0.039 0.000 0.963 223 A HN 2.041 nan 8.150 nan 0.000 0.511 224 T N 0.629 115.177 114.554 -0.010 0.000 2.945 224 T HA 0.459 4.810 4.350 0.000 0.000 0.286 224 T C 0.777 175.476 174.700 -0.001 0.000 1.025 224 T CA -0.476 61.621 62.100 -0.005 0.000 1.039 224 T CB 1.022 69.888 68.868 -0.002 0.000 1.068 224 T HN 0.650 nan 8.240 nan 0.000 0.497 225 L N 0.794 122.018 121.223 0.002 0.000 2.240 225 L HA 0.176 4.517 4.340 0.000 0.000 0.211 225 L C 1.900 178.777 176.870 0.010 0.000 1.106 225 L CA 1.647 56.492 54.840 0.008 0.000 0.793 225 L CB -0.816 41.249 42.059 0.010 0.000 0.927 225 L HN 0.742 nan 8.230 nan 0.000 0.446 226 D N -0.702 119.702 120.400 0.007 0.000 2.097 226 D HA -0.163 4.477 4.640 0.000 0.000 0.197 226 D C 2.331 178.636 176.300 0.007 0.000 0.984 226 D CA 1.701 55.705 54.000 0.007 0.000 0.826 226 D CB -0.083 40.720 40.800 0.005 0.000 0.973 226 D HN 0.523 nan 8.370 nan 0.000 0.460 227 S N 0.423 116.126 115.700 0.005 0.000 2.368 227 S HA -0.200 4.271 4.470 0.000 0.000 0.225 227 S C 2.042 176.647 174.600 0.008 0.000 1.030 227 S CA 1.038 59.241 58.200 0.004 0.000 0.999 227 S CB -0.339 62.861 63.200 0.000 0.000 0.844 227 S HN 0.057 nan 8.310 nan 0.000 0.459 228 M N 2.859 122.465 119.600 0.010 0.000 2.080 228 M HA 0.099 4.579 4.480 0.000 0.000 0.260 228 M C 2.169 178.483 176.300 0.023 0.000 1.068 228 M CA 1.693 57.004 55.300 0.019 0.000 1.109 228 M CB -1.048 31.566 32.600 0.022 0.000 1.342 228 M HN 0.447 nan 8.290 nan 0.000 0.405 229 A N -1.170 121.662 122.820 0.020 0.000 2.168 229 A HA -0.079 4.241 4.320 0.000 0.000 0.215 229 A C 1.988 179.581 177.584 0.015 0.000 1.152 229 A CA 1.209 53.258 52.037 0.020 0.000 0.716 229 A CB -0.580 18.431 19.000 0.018 0.000 0.794 229 A HN 0.598 nan 8.150 nan 0.000 0.465 230 K N -0.506 119.901 120.400 0.011 0.000 2.400 230 K HA 0.254 4.574 4.320 0.000 0.000 0.194 230 K C -0.073 176.530 176.600 0.006 0.000 1.033 230 K CA -0.146 56.146 56.287 0.008 0.000 1.021 230 K CB -0.029 32.474 32.500 0.005 0.000 0.808 230 K HN 0.413 nan 8.250 nan 0.000 0.505 231 L N 1.722 122.950 121.223 0.008 0.000 2.461 231 L HA 0.086 4.426 4.340 0.000 0.000 0.272 231 L C 0.431 177.301 176.870 0.000 0.000 1.197 231 L CA -0.176 54.667 54.840 0.005 0.000 0.836 231 L CB 0.296 42.361 42.059 0.012 0.000 1.105 231 L HN 0.010 nan 8.230 nan 0.000 0.477 232 R N 2.008 122.501 120.500 -0.012 0.000 2.500 232 R HA 0.345 4.685 4.340 0.000 0.000 0.277 232 R C -2.309 173.971 176.300 -0.032 0.000 1.026 232 R CA -1.479 54.609 56.100 -0.020 0.000 1.058 232 R CB 0.555 30.839 30.300 -0.027 0.000 1.078 232 R HN 0.334 nan 8.270 nan 0.000 0.509 233 P HA 0.012 nan 4.420 nan 0.000 0.268 233 P C -0.609 176.622 177.300 -0.116 0.000 1.204 233 P CA 0.241 63.321 63.100 -0.032 0.000 0.768 233 P CB 1.114 32.809 31.700 -0.008 0.000 0.842 234 A N 1.979 124.663 122.820 -0.227 0.000 2.030 234 A HA 0.051 4.371 4.320 0.000 0.000 0.215 234 A C 1.088 178.163 177.584 -0.848 0.000 1.164 234 A CA 1.071 52.757 52.037 -0.586 0.000 0.697 234 A CB -0.784 17.675 19.000 -0.902 0.000 0.827 234 A HN 0.497 nan 8.150 nan 0.000 0.457 235 F N -0.858 119.038 119.950 -0.091 0.000 2.537 235 F HA 0.249 4.777 4.527 0.000 0.000 0.277 235 F C 0.463 176.215 175.800 -0.080 0.000 1.013 235 F CA -0.348 57.586 58.000 -0.109 0.000 1.332 235 F CB 0.163 39.066 39.000 -0.162 0.000 1.108 235 F HN 0.010 nan 8.300 nan 0.000 0.679 236 D N 0.890 121.353 120.400 0.105 0.000 2.359 236 D HA 0.165 4.805 4.640 0.000 0.000 0.230 236 D C 0.894 177.199 176.300 0.009 0.000 1.118 236 D CA -0.019 54.001 54.000 0.033 0.000 0.844 236 D CB 1.496 42.301 40.800 0.008 0.000 1.059 236 D HN -0.211 nan 8.370 nan 0.000 0.493 237 K N 2.089 122.489 120.400 0.001 0.000 2.127 237 K HA -0.199 4.121 4.320 0.000 0.000 0.208 237 K C 0.881 177.478 176.600 -0.005 0.000 1.047 237 K CA 1.388 57.671 56.287 -0.007 0.000 0.927 237 K CB -0.019 32.479 32.500 -0.003 0.000 0.716 237 K HN 0.679 nan 8.250 nan 0.000 0.450 238 E N -1.093 119.107 120.200 -0.001 0.000 2.939 238 E HA 0.292 4.642 4.350 0.000 0.000 0.215 238 E C 0.450 177.051 176.600 0.002 0.000 1.025 238 E CA -0.450 55.950 56.400 0.001 0.000 1.259 238 E CB 0.419 30.120 29.700 0.001 0.000 1.228 238 E HN 0.111 nan 8.360 nan 0.000 0.443 239 G N -0.138 108.665 108.800 0.005 0.000 2.531 239 G HA2 0.201 4.161 3.960 0.000 0.000 0.281 239 G HA3 0.201 4.161 3.960 0.000 0.000 0.281 239 G C 0.233 175.143 174.900 0.016 0.000 1.382 239 G CA -0.045 45.060 45.100 0.009 0.000 1.045 239 G HN 0.125 nan 8.290 nan 0.000 0.533 240 T N -1.501 113.068 114.554 0.024 0.000 2.969 240 T HA 0.238 4.589 4.350 0.000 0.000 0.258 240 T C 0.356 175.091 174.700 0.058 0.000 0.962 240 T CA -0.083 62.036 62.100 0.033 0.000 0.903 240 T CB 0.130 69.012 68.868 0.022 0.000 1.177 240 T HN 0.163 nan 8.240 nan 0.000 0.511 241 V N 3.555 123.518 119.914 0.083 0.000 2.546 241 V HA 0.568 4.688 4.120 0.000 0.000 0.284 241 V C 0.681 176.876 176.094 0.169 0.000 1.050 241 V CA -0.352 62.041 62.300 0.154 0.000 0.981 241 V CB 1.175 33.096 31.823 0.163 0.000 0.990 241 V HN 0.585 nan 8.190 nan 0.000 0.474 242 T N 1.424 116.076 114.554 0.164 0.000 2.858 242 T HA 0.680 5.031 4.350 0.000 0.000 0.285 242 T C 0.999 175.778 174.700 0.131 0.000 1.052 242 T CA -0.043 62.114 62.100 0.095 0.000 1.009 242 T CB 1.944 70.848 68.868 0.059 0.000 1.241 242 T HN 0.637 nan 8.240 nan 0.000 0.542 243 A N 0.148 123.003 122.820 0.058 0.000 1.969 243 A HA 0.243 4.564 4.320 0.000 0.000 0.218 243 A C 2.264 179.915 177.584 0.111 0.000 1.169 243 A CA 1.785 53.871 52.037 0.082 0.000 0.635 243 A CB -1.542 17.483 19.000 0.040 0.000 0.810 243 A HN 1.121 nan 8.150 nan 0.000 0.445 244 G N 0.760 109.610 108.800 0.084 0.000 2.403 244 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 244 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 244 G C 0.979 175.941 174.900 0.103 0.000 1.154 244 G CA 0.996 46.138 45.100 0.070 0.000 0.784 244 G HN 0.752 nan 8.290 nan 0.000 0.538 245 N N 0.238 119.022 118.700 0.141 0.000 2.279 245 N HA 0.497 5.237 4.740 0.000 0.000 0.226 245 N C 0.027 175.675 175.510 0.230 0.000 1.126 245 N CA 0.089 53.244 53.050 0.175 0.000 0.846 245 N CB 0.521 39.105 38.487 0.162 0.000 1.050 245 N HN 0.289 nan 8.380 nan 0.000 0.502 246 A N -0.134 122.825 122.820 0.232 0.000 2.413 246 A HA 0.732 5.052 4.320 0.000 0.000 0.307 246 A C 0.246 177.874 177.584 0.075 0.000 1.087 246 A CA -0.595 51.574 52.037 0.219 0.000 0.750 246 A CB 0.939 20.202 19.000 0.437 0.000 1.296 246 A HN 0.349 nan 8.150 nan 0.000 0.423 247 S N 0.596 116.224 115.700 -0.120 0.000 2.617 247 S HA 0.613 5.083 4.470 0.000 0.000 0.255 247 S C 0.654 175.299 174.600 0.075 0.000 1.318 247 S CA 0.108 58.313 58.200 0.009 0.000 0.978 247 S CB 0.606 63.768 63.200 -0.063 0.000 0.961 247 S HN 1.603 nan 8.310 nan 0.000 0.582 248 G N -0.907 107.927 108.800 0.057 0.000 2.753 248 G HA2 0.605 4.565 3.960 0.000 0.000 0.285 248 G HA3 0.605 4.565 3.960 0.000 0.000 0.285 248 G C -1.043 173.711 174.900 -0.244 0.000 1.344 248 G CA -1.311 43.716 45.100 -0.123 0.000 1.050 248 G HN 0.722 nan 8.290 nan 0.000 0.532 249 L N 0.821 121.827 121.223 -0.362 0.000 2.275 249 L HA 0.477 4.817 4.340 0.000 0.000 0.288 249 L C -0.500 176.175 176.870 -0.324 0.000 1.046 249 L CA -0.543 54.028 54.840 -0.449 0.000 0.805 249 L CB 1.231 42.718 42.059 -0.954 0.000 1.193 249 L HN 0.500 nan 8.230 nan 0.000 0.426 250 N N 0.985 119.569 118.700 -0.195 0.000 2.934 250 N HA 0.476 5.217 4.740 0.000 0.000 0.253 250 N C -1.903 173.603 175.510 -0.006 0.000 1.466 250 N CA -0.918 52.074 53.050 -0.097 0.000 0.858 250 N CB 1.632 40.014 38.487 -0.175 0.000 1.459 250 N HN 0.382 nan 8.380 nan 0.000 0.532 251 D N -0.570 119.863 120.400 0.056 0.000 2.433 251 D HA 0.780 5.420 4.640 0.000 0.000 0.236 251 D C -0.045 176.333 176.300 0.129 0.000 1.026 251 D CA -0.387 53.671 54.000 0.097 0.000 0.884 251 D CB 1.964 42.879 40.800 0.191 0.000 1.384 251 D HN 0.671 nan 8.370 nan 0.000 0.477 252 G N -0.967 107.836 108.800 0.004 0.000 2.320 252 G HA2 0.604 4.565 3.960 0.000 0.000 0.297 252 G HA3 0.604 4.565 3.960 0.000 0.000 0.297 252 G C -2.028 172.803 174.900 -0.114 0.000 1.344 252 G CA -0.189 44.885 45.100 -0.043 0.000 0.851 252 G HN 0.666 nan 8.290 nan 0.000 0.567 253 A N -1.243 121.505 122.820 -0.120 0.000 2.587 253 A HA 1.167 5.487 4.320 0.000 0.000 0.293 253 A C -0.331 177.218 177.584 -0.058 0.000 1.087 253 A CA 0.281 52.256 52.037 -0.104 0.000 0.692 253 A CB 1.521 20.431 19.000 -0.150 0.000 1.291 253 A HN 2.668 nan 8.150 nan 0.000 0.407 254 A N -0.408 122.388 122.820 -0.040 0.000 2.594 254 A HA 1.026 5.346 4.320 0.000 0.000 0.296 254 A C -0.543 177.033 177.584 -0.014 0.000 1.061 254 A CA 0.211 52.242 52.037 -0.010 0.000 0.689 254 A CB 0.871 19.876 19.000 0.008 0.000 1.280 254 A HN 2.758 nan 8.150 nan 0.000 0.406 255 A N -0.182 122.643 122.820 0.007 0.000 2.564 255 A HA 1.063 5.384 4.320 0.000 0.000 0.291 255 A C -0.666 176.931 177.584 0.022 0.000 1.102 255 A CA -0.012 52.022 52.037 -0.004 0.000 0.660 255 A CB 0.624 19.612 19.000 -0.021 0.000 1.283 255 A HN 2.696 nan 8.150 nan 0.000 0.430 256 A N -0.217 122.604 122.820 0.001 0.000 2.475 256 A HA 0.728 5.048 4.320 0.000 0.000 0.301 256 A C -1.365 176.216 177.584 -0.005 0.000 1.059 256 A CA -0.350 51.691 52.037 0.007 0.000 0.710 256 A CB 1.279 20.277 19.000 -0.003 0.000 1.288 256 A HN 1.589 nan 8.150 nan 0.000 0.408 257 L N 3.411 124.636 121.223 0.005 0.000 2.265 257 L HA 0.492 4.833 4.340 0.000 0.000 0.289 257 L C -1.353 175.514 176.870 -0.004 0.000 1.033 257 L CA -0.795 54.046 54.840 0.001 0.000 0.814 257 L CB 0.554 42.620 42.059 0.011 0.000 1.203 257 L HN 0.549 nan 8.230 nan 0.000 0.423 258 L N 6.359 127.576 121.223 -0.009 0.000 2.331 258 L HA 0.670 5.010 4.340 0.000 0.000 0.275 258 L C 0.027 176.897 176.870 -0.000 0.000 1.022 258 L CA -0.429 54.406 54.840 -0.008 0.000 0.812 258 L CB 1.393 43.442 42.059 -0.016 0.000 1.257 258 L HN 0.790 nan 8.230 nan 0.000 0.435 259 M N -0.094 119.507 119.600 0.003 0.000 2.895 259 M HA 0.440 4.920 4.480 0.000 0.000 0.271 259 M C -0.464 175.842 176.300 0.009 0.000 1.174 259 M CA -0.744 54.560 55.300 0.007 0.000 0.816 259 M CB 1.999 34.604 32.600 0.008 0.000 1.647 259 M HN 0.440 nan 8.290 nan 0.000 0.506 260 S N -0.267 115.440 115.700 0.012 0.000 2.579 260 S HA 0.115 4.585 4.470 0.000 0.000 0.275 260 S C 0.723 175.331 174.600 0.013 0.000 1.345 260 S CA 0.479 58.687 58.200 0.014 0.000 1.031 260 S CB 1.280 64.489 63.200 0.015 0.000 0.892 260 S HN 0.975 nan 8.310 nan 0.000 0.529 261 E N 2.282 122.491 120.200 0.014 0.000 2.097 261 E HA -0.240 4.110 4.350 0.000 0.000 0.196 261 E C 2.127 178.734 176.600 0.013 0.000 1.000 261 E CA 1.471 57.879 56.400 0.014 0.000 0.804 261 E CB -0.636 29.075 29.700 0.018 0.000 0.740 261 E HN 0.876 nan 8.360 nan 0.000 0.454 262 A N 1.062 123.890 122.820 0.013 0.000 1.865 262 A HA -0.296 4.024 4.320 0.000 0.000 0.217 262 A C 2.075 179.665 177.584 0.011 0.000 1.191 262 A CA 2.049 54.093 52.037 0.012 0.000 0.623 262 A CB -0.853 18.154 19.000 0.012 0.000 0.826 262 A HN 0.444 nan 8.150 nan 0.000 0.444 263 E N 0.212 120.419 120.200 0.011 0.000 2.049 263 E HA -0.158 4.193 4.350 0.000 0.000 0.198 263 E C 2.016 178.621 176.600 0.009 0.000 1.007 263 E CA 2.123 58.529 56.400 0.010 0.000 0.809 263 E CB -0.563 29.144 29.700 0.010 0.000 0.749 263 E HN 0.487 nan 8.360 nan 0.000 0.450 264 A N 0.164 122.989 122.820 0.009 0.000 1.903 264 A HA -0.284 4.036 4.320 0.000 0.000 0.219 264 A C 2.523 180.111 177.584 0.008 0.000 1.191 264 A CA 2.439 54.480 52.037 0.008 0.000 0.638 264 A CB -1.369 17.634 19.000 0.006 0.000 0.823 264 A HN 0.383 nan 8.150 nan 0.000 0.451 265 S N -0.778 114.927 115.700 0.008 0.000 2.359 265 S HA -0.208 4.262 4.470 0.000 0.000 0.224 265 S C 2.150 176.754 174.600 0.008 0.000 1.035 265 S CA 1.643 59.848 58.200 0.008 0.000 1.018 265 S CB -0.329 62.876 63.200 0.009 0.000 0.876 265 S HN 0.627 nan 8.310 nan 0.000 0.448 266 R N 0.196 120.701 120.500 0.008 0.000 2.152 266 R HA 0.052 4.392 4.340 0.000 0.000 0.232 266 R C 2.482 178.787 176.300 0.008 0.000 1.117 266 R CA 1.307 57.411 56.100 0.008 0.000 0.981 266 R CB -0.178 30.127 30.300 0.008 0.000 0.870 266 R HN 0.357 nan 8.270 nan 0.000 0.451 267 R N -0.865 119.640 120.500 0.008 0.000 2.246 267 R HA 0.074 4.414 4.340 0.000 0.000 0.199 267 R C 1.036 177.342 176.300 0.009 0.000 0.984 267 R CA 0.647 56.752 56.100 0.009 0.000 1.015 267 R CB 0.517 30.822 30.300 0.009 0.000 0.930 267 R HN 0.414 nan 8.270 nan 0.000 0.475 268 G N 1.060 109.865 108.800 0.008 0.000 2.157 268 G HA2 -0.258 3.703 3.960 0.000 0.000 0.248 268 G HA3 -0.258 3.703 3.960 0.000 0.000 0.248 268 G C 0.183 175.088 174.900 0.008 0.000 0.979 268 G CA -0.305 44.799 45.100 0.008 0.000 0.650 268 G HN 0.197 nan 8.290 nan 0.000 0.529 269 I N 1.302 121.877 120.570 0.008 0.000 2.474 269 I HA 0.209 4.379 4.170 0.000 0.000 0.287 269 I C 0.208 176.327 176.117 0.004 0.000 1.048 269 I CA -0.281 61.024 61.300 0.008 0.000 1.383 269 I CB 1.042 39.046 38.000 0.008 0.000 1.412 269 I HN 0.027 nan 8.210 nan 0.000 0.531 270 Q N 7.365 127.167 119.800 0.002 0.000 2.465 270 Q HA 0.374 4.714 4.340 0.000 0.000 0.237 270 Q C -2.272 173.720 176.000 -0.014 0.000 1.051 270 Q CA -1.907 53.894 55.803 -0.003 0.000 0.874 270 Q CB 0.671 29.408 28.738 -0.002 0.000 1.207 270 Q HN 0.326 nan 8.270 nan 0.000 0.508 271 P HA 0.027 nan 4.420 nan 0.000 0.269 271 P C 0.575 177.844 177.300 -0.052 0.000 1.215 271 P CA -0.490 62.594 63.100 -0.028 0.000 0.780 271 P CB 0.830 32.521 31.700 -0.015 0.000 0.898 272 L N 0.367 121.538 121.223 -0.087 0.000 2.313 272 L HA 0.292 4.632 4.340 0.000 0.000 0.214 272 L C 1.219 178.034 176.870 -0.091 0.000 1.119 272 L CA 1.326 56.079 54.840 -0.145 0.000 0.809 272 L CB -1.301 40.614 42.059 -0.240 0.000 0.933 272 L HN 0.716 nan 8.230 nan 0.000 0.449 273 G N -1.190 107.582 108.800 -0.046 0.000 2.328 273 G HA2 0.316 4.276 3.960 0.000 0.000 0.295 273 G HA3 0.316 4.276 3.960 0.000 0.000 0.295 273 G C -1.390 173.518 174.900 0.013 0.000 1.413 273 G CA -0.937 44.159 45.100 -0.006 0.000 0.817 273 G HN -0.033 nan 8.290 nan 0.000 0.546 274 R N 0.331 120.856 120.500 0.042 0.000 2.387 274 R HA 0.599 4.939 4.340 0.000 0.000 0.314 274 R C -0.246 176.084 176.300 0.051 0.000 0.958 274 R CA -0.886 55.241 56.100 0.045 0.000 0.846 274 R CB 0.878 31.212 30.300 0.057 0.000 1.147 274 R HN 0.422 nan 8.270 nan 0.000 0.447 275 I N 6.698 127.289 120.570 0.035 0.000 2.471 275 I HA -0.074 4.097 4.170 0.000 0.000 0.294 275 I C 1.626 177.753 176.117 0.017 0.000 1.123 275 I CA -0.021 61.299 61.300 0.033 0.000 1.336 275 I CB 1.138 39.160 38.000 0.037 0.000 1.430 275 I HN 0.638 nan 8.210 nan 0.000 0.533 276 V N 4.416 124.307 119.914 -0.037 0.000 2.535 276 V HA 0.043 4.163 4.120 0.000 0.000 0.246 276 V C 0.854 176.863 176.094 -0.141 0.000 1.045 276 V CA 1.605 63.835 62.300 -0.117 0.000 1.058 276 V CB 0.263 31.974 31.823 -0.186 0.000 0.689 276 V HN 0.804 nan 8.190 nan 0.000 0.461 277 S N -0.730 114.890 115.700 -0.132 0.000 2.611 277 S HA 0.609 5.079 4.470 0.000 0.000 0.268 277 S C -1.308 173.330 174.600 0.063 0.000 1.156 277 S CA -0.287 57.865 58.200 -0.080 0.000 0.817 277 S CB 1.346 64.397 63.200 -0.247 0.000 1.122 277 S HN 1.315 nan 8.310 nan 0.000 0.466 278 W N 0.109 121.363 121.300 -0.078 0.000 3.074 278 W HA 0.847 5.507 4.660 0.001 0.000 0.332 278 W C -1.659 174.843 176.519 -0.028 0.000 1.253 278 W CA -0.895 56.424 57.345 -0.043 0.000 1.180 278 W CB 1.050 30.496 29.460 -0.023 0.000 1.445 278 W HN 1.462 nan 8.180 nan 0.000 0.573 279 A N 1.243 123.974 122.820 -0.147 0.000 2.589 279 A HA 0.660 4.980 4.320 0.000 0.000 0.296 279 A C -1.657 175.955 177.584 0.046 0.000 1.062 279 A CA -0.452 51.347 52.037 -0.397 0.000 0.686 279 A CB 1.769 20.606 19.000 -0.272 0.000 1.282 279 A HN 0.711 nan 8.150 nan 0.000 0.404 280 T N 0.623 115.174 114.554 -0.005 0.000 2.886 280 T HA 0.684 5.035 4.350 0.000 0.000 0.292 280 T C -1.444 173.289 174.700 0.057 0.000 1.012 280 T CA -0.248 61.947 62.100 0.159 0.000 0.982 280 T CB 1.041 70.118 68.868 0.348 0.000 1.018 280 T HN 1.289 nan 8.240 nan 0.000 0.451 281 V N 2.659 122.610 119.914 0.061 0.000 3.087 281 V HA 0.821 4.942 4.120 0.000 0.000 0.306 281 V C 0.643 176.767 176.094 0.050 0.000 1.187 281 V CA -0.942 61.380 62.300 0.036 0.000 0.999 281 V CB 2.201 34.031 31.823 0.013 0.000 1.049 281 V HN 1.049 nan 8.190 nan 0.000 0.431 282 G N 0.559 109.384 108.800 0.041 0.000 2.462 282 G HA2 0.831 4.791 3.960 0.000 0.000 0.319 282 G HA3 0.831 4.791 3.960 0.000 0.000 0.319 282 G C -0.601 174.320 174.900 0.035 0.000 1.171 282 G CA -0.071 45.056 45.100 0.045 0.000 0.920 282 G HN 1.469 nan 8.290 nan 0.000 0.499 283 V N -2.457 117.480 119.914 0.039 0.000 3.130 283 V HA 0.624 4.745 4.120 0.000 0.000 0.308 283 V C -1.061 175.052 176.094 0.032 0.000 1.413 283 V CA -1.161 61.159 62.300 0.034 0.000 1.053 283 V CB 1.583 33.432 31.823 0.044 0.000 1.075 283 V HN 0.625 nan 8.190 nan 0.000 0.465 284 D N 1.369 121.786 120.400 0.029 0.000 2.425 284 D HA 0.332 4.973 4.640 0.000 0.000 0.247 284 D C -1.673 174.657 176.300 0.049 0.000 1.147 284 D CA -1.463 52.552 54.000 0.026 0.000 0.879 284 D CB 1.844 42.653 40.800 0.016 0.000 1.179 284 D HN 0.376 nan 8.370 nan 0.000 0.456 285 P HA -0.175 nan 4.420 nan 0.000 0.216 285 P C 1.075 178.424 177.300 0.081 0.000 1.153 285 P CA 1.581 64.772 63.100 0.152 0.000 0.858 285 P CB 0.173 32.063 31.700 0.315 0.000 0.789 286 K N -0.407 119.961 120.400 -0.053 0.000 2.113 286 K HA -0.088 4.233 4.320 0.000 0.000 0.208 286 K C 1.150 177.730 176.600 -0.033 0.000 1.047 286 K CA 1.742 57.948 56.287 -0.136 0.000 0.928 286 K CB -0.597 31.741 32.500 -0.270 0.000 0.716 286 K HN 0.208 nan 8.250 nan 0.000 0.446 287 V N -0.700 119.212 119.914 -0.003 0.000 2.804 287 V HA 0.123 4.243 4.120 0.000 0.000 0.360 287 V C 1.122 177.242 176.094 0.043 0.000 1.282 287 V CA -0.464 61.848 62.300 0.020 0.000 1.274 287 V CB -0.014 31.834 31.823 0.043 0.000 1.415 287 V HN 0.147 nan 8.190 nan 0.000 0.610 288 M N 0.832 120.464 119.600 0.053 0.000 2.331 288 M HA 0.080 4.560 4.480 0.000 0.000 0.260 288 M C 1.669 178.010 176.300 0.069 0.000 1.072 288 M CA 2.536 57.880 55.300 0.073 0.000 1.065 288 M CB -1.415 31.243 32.600 0.097 0.000 1.392 288 M HN 0.313 nan 8.290 nan 0.000 0.427 289 G N -0.278 108.554 108.800 0.053 0.000 2.559 289 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 289 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 289 G C 1.477 176.383 174.900 0.010 0.000 1.126 289 G CA 0.986 46.113 45.100 0.045 0.000 0.778 289 G HN 0.719 nan 8.290 nan 0.000 0.543 290 T N -2.482 112.088 114.554 0.027 0.000 3.081 290 T HA 0.223 4.573 4.350 0.000 0.000 0.255 290 T C 2.359 177.078 174.700 0.033 0.000 1.113 290 T CA 1.015 63.131 62.100 0.027 0.000 1.082 290 T CB 0.147 69.074 68.868 0.099 0.000 0.939 290 T HN 0.150 nan 8.240 nan 0.000 0.506 291 G N 3.173 112.000 108.800 0.046 0.000 2.649 291 G HA2 -0.236 3.725 3.960 0.000 0.000 0.220 291 G HA3 -0.236 3.725 3.960 0.000 0.000 0.220 291 G C -0.490 174.441 174.900 0.051 0.000 1.189 291 G CA 1.168 46.301 45.100 0.055 0.000 0.777 291 G HN 0.484 nan 8.290 nan 0.000 0.602 292 P HA -0.034 nan 4.420 nan 0.000 0.223 292 P C 1.770 179.092 177.300 0.036 0.000 1.144 292 P CA 0.647 63.791 63.100 0.073 0.000 0.783 292 P CB -0.068 31.694 31.700 0.103 0.000 0.771 293 I N 0.950 121.515 120.570 -0.007 0.000 2.072 293 I HA -0.147 4.023 4.170 0.000 0.000 0.235 293 I C -0.337 175.766 176.117 -0.024 0.000 1.058 293 I CA 1.934 63.204 61.300 -0.050 0.000 1.320 293 I CB -2.082 35.895 38.000 -0.038 0.000 1.047 293 I HN 0.012 nan 8.210 nan 0.000 0.397 294 P HA -0.198 nan 4.420 nan 0.000 0.215 294 P C 1.376 178.678 177.300 0.004 0.000 1.153 294 P CA 2.212 65.312 63.100 0.000 0.000 0.853 294 P CB -0.096 31.610 31.700 0.009 0.000 0.788 295 A N 0.215 123.050 122.820 0.025 0.000 1.877 295 A HA -0.152 4.168 4.320 0.000 0.000 0.216 295 A C 2.497 180.106 177.584 0.042 0.000 1.186 295 A CA 2.306 54.364 52.037 0.035 0.000 0.620 295 A CB -1.568 17.473 19.000 0.068 0.000 0.822 295 A HN 0.180 nan 8.150 nan 0.000 0.443 296 S N -0.142 115.603 115.700 0.074 0.000 2.353 296 S HA -0.214 4.256 4.470 0.000 0.000 0.222 296 S C 2.061 176.704 174.600 0.071 0.000 1.035 296 S CA 1.638 59.911 58.200 0.121 0.000 1.025 296 S CB -0.389 62.928 63.200 0.195 0.000 0.902 296 S HN 0.611 nan 8.310 nan 0.000 0.440 297 R N 1.130 121.641 120.500 0.019 0.000 2.091 297 R HA -0.034 4.306 4.340 0.000 0.000 0.238 297 R C 2.439 178.733 176.300 -0.010 0.000 1.136 297 R CA 1.070 57.173 56.100 0.004 0.000 0.959 297 R CB -0.236 30.053 30.300 -0.019 0.000 0.856 297 R HN 0.128 nan 8.270 nan 0.000 0.437 298 K N 1.007 121.389 120.400 -0.031 0.000 2.032 298 K HA -0.107 4.214 4.320 0.000 0.000 0.209 298 K C 1.979 178.518 176.600 -0.102 0.000 1.048 298 K CA 1.864 58.108 56.287 -0.072 0.000 0.927 298 K CB -0.412 32.031 32.500 -0.094 0.000 0.712 298 K HN 0.182 nan 8.250 nan 0.000 0.441 299 A N 1.249 124.020 122.820 -0.083 0.000 1.883 299 A HA -0.153 4.168 4.320 0.000 0.000 0.217 299 A C 2.468 179.975 177.584 -0.128 0.000 1.186 299 A CA 1.590 53.560 52.037 -0.112 0.000 0.624 299 A CB -0.672 18.305 19.000 -0.039 0.000 0.822 299 A HN 0.313 nan 8.150 nan 0.000 0.444 300 L N -0.865 120.333 121.223 -0.041 0.000 2.042 300 L HA -0.238 4.102 4.340 0.000 0.000 0.210 300 L C 2.655 179.503 176.870 -0.036 0.000 1.076 300 L CA 1.950 56.793 54.840 0.005 0.000 0.749 300 L CB -0.545 41.592 42.059 0.130 0.000 0.893 300 L HN 0.617 nan 8.230 nan 0.000 0.432 301 E N 0.414 120.590 120.200 -0.040 0.000 2.038 301 E HA -0.272 4.078 4.350 0.000 0.000 0.195 301 E C 2.376 178.924 176.600 -0.087 0.000 1.000 301 E CA 1.424 57.797 56.400 -0.045 0.000 0.803 301 E CB 0.029 29.698 29.700 -0.051 0.000 0.750 301 E HN 0.298 nan 8.360 nan 0.000 0.448 302 R N -0.472 119.945 120.500 -0.138 0.000 2.120 302 R HA -0.060 4.280 4.340 0.000 0.000 0.234 302 R C 2.177 178.356 176.300 -0.201 0.000 1.123 302 R CA 1.096 57.094 56.100 -0.169 0.000 0.975 302 R CB -0.125 30.040 30.300 -0.225 0.000 0.866 302 R HN 0.200 nan 8.270 nan 0.000 0.446 303 A N -0.539 122.102 122.820 -0.298 0.000 2.123 303 A HA 0.169 4.489 4.320 0.000 0.000 0.214 303 A C 1.446 178.838 177.584 -0.320 0.000 1.152 303 A CA 0.892 52.629 52.037 -0.500 0.000 0.728 303 A CB -0.074 18.289 19.000 -1.063 0.000 0.814 303 A HN 0.437 nan 8.150 nan 0.000 0.464 304 G N -2.851 105.884 108.800 -0.108 0.000 2.136 304 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 304 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 304 G C -0.251 174.804 174.900 0.258 0.000 0.989 304 G CA 0.240 45.378 45.100 0.063 0.000 0.682 304 G HN 0.355 nan 8.290 nan 0.000 0.522 305 W N 0.376 121.688 121.300 0.020 0.000 2.436 305 W HA 0.745 5.406 4.660 0.000 0.000 0.347 305 W C 0.594 177.132 176.519 0.032 0.000 1.136 305 W CA -1.595 55.767 57.345 0.029 0.000 1.286 305 W CB 0.789 30.272 29.460 0.039 0.000 1.253 305 W HN -0.020 nan 8.180 nan 0.000 0.617 306 K N 1.550 122.110 120.400 0.267 0.000 2.123 306 K HA 0.345 4.665 4.320 0.000 0.000 0.259 306 K C 1.286 177.991 176.600 0.175 0.000 0.960 306 K CA -0.759 55.624 56.287 0.161 0.000 0.872 306 K CB 1.929 34.485 32.500 0.094 0.000 1.079 306 K HN 0.288 nan 8.250 nan 0.000 0.440 307 I N 1.314 121.976 120.570 0.153 0.000 2.145 307 I HA -0.304 3.866 4.170 0.000 0.000 0.244 307 I C 2.181 178.401 176.117 0.171 0.000 1.075 307 I CA 1.843 63.259 61.300 0.193 0.000 1.332 307 I CB -0.437 37.648 38.000 0.143 0.000 1.033 307 I HN 0.961 nan 8.210 nan 0.000 0.410 308 G N 0.278 109.142 108.800 0.107 0.000 2.485 308 G HA2 -0.267 3.693 3.960 0.000 0.000 0.221 308 G HA3 -0.267 3.693 3.960 0.000 0.000 0.221 308 G C 1.183 176.094 174.900 0.018 0.000 1.115 308 G CA 1.031 46.170 45.100 0.065 0.000 0.751 308 G HN 0.335 nan 8.290 nan 0.000 0.567 309 D N 0.257 120.650 120.400 -0.011 0.000 2.219 309 D HA -0.014 4.627 4.640 0.000 0.000 0.205 309 D C 1.352 177.532 176.300 -0.200 0.000 0.970 309 D CA 0.172 54.084 54.000 -0.147 0.000 0.851 309 D CB -0.131 40.506 40.800 -0.271 0.000 0.943 309 D HN 0.264 nan 8.370 nan 0.000 0.488 310 L N 1.578 122.764 121.223 -0.060 0.000 2.455 310 L HA 0.022 4.362 4.340 0.000 0.000 0.272 310 L C 1.261 178.088 176.870 -0.071 0.000 1.174 310 L CA 0.037 54.847 54.840 -0.051 0.000 0.869 310 L CB 0.710 42.816 42.059 0.079 0.000 1.130 310 L HN -0.148 nan 8.230 nan 0.000 0.474 311 D N 2.368 122.708 120.400 -0.100 0.000 2.338 311 D HA 0.172 4.812 4.640 0.000 0.000 0.208 311 D C -0.073 176.182 176.300 -0.075 0.000 0.997 311 D CA 0.676 54.627 54.000 -0.083 0.000 0.880 311 D CB 0.977 41.722 40.800 -0.091 0.000 0.980 311 D HN 0.172 nan 8.370 nan 0.000 0.509 312 L N 0.716 121.891 121.223 -0.081 0.000 2.513 312 L HA 0.347 4.688 4.340 0.000 0.000 0.261 312 L C -1.615 175.171 176.870 -0.141 0.000 0.945 312 L CA -0.661 54.119 54.840 -0.100 0.000 0.848 312 L CB 2.511 44.531 42.059 -0.065 0.000 1.334 312 L HN -0.346 nan 8.230 nan 0.000 0.407 313 V N 3.033 122.803 119.914 -0.239 0.000 2.876 313 V HA 0.669 4.789 4.120 0.000 0.000 0.312 313 V C -0.981 174.954 176.094 -0.266 0.000 1.085 313 V CA -0.669 61.414 62.300 -0.360 0.000 0.945 313 V CB 2.215 33.524 31.823 -0.856 0.000 1.017 313 V HN 0.666 nan 8.190 nan 0.000 0.428 314 E N 2.697 122.781 120.200 -0.194 0.000 2.235 314 E HA 0.629 4.979 4.350 0.000 0.000 0.252 314 E C -0.783 175.771 176.600 -0.077 0.000 0.886 314 E CA -0.297 56.045 56.400 -0.096 0.000 0.767 314 E CB 1.977 31.661 29.700 -0.028 0.000 1.205 314 E HN 0.779 nan 8.360 nan 0.000 0.421 315 A N 3.970 126.760 122.820 -0.051 0.000 2.285 315 A HA 0.348 4.668 4.320 0.000 0.000 0.310 315 A C 0.117 177.731 177.584 0.049 0.000 1.266 315 A CA -0.790 51.278 52.037 0.050 0.000 0.832 315 A CB 0.306 19.407 19.000 0.168 0.000 1.163 315 A HN 0.499 nan 8.150 nan 0.000 0.499 316 N N 1.871 120.580 118.700 0.016 0.000 2.293 316 N HA -0.030 4.710 4.740 0.000 0.000 0.253 316 N C -0.152 175.328 175.510 -0.049 0.000 1.248 316 N CA 0.849 53.868 53.050 -0.052 0.000 0.845 316 N CB 0.400 38.823 38.487 -0.106 0.000 1.073 316 N HN 0.630 nan 8.380 nan 0.000 0.464 317 E N 2.518 122.675 120.200 -0.071 0.000 2.026 317 E HA 0.238 4.589 4.350 0.000 0.000 0.253 317 E C 0.243 176.736 176.600 -0.178 0.000 1.056 317 E CA -0.485 55.901 56.400 -0.023 0.000 0.927 317 E CB 0.499 30.271 29.700 0.119 0.000 1.172 317 E HN 0.662 nan 8.360 nan 0.000 0.445 318 A N 3.231 125.924 122.820 -0.212 0.000 1.872 318 A HA 0.029 4.349 4.320 0.000 0.000 0.214 318 A C 0.288 177.440 177.584 -0.721 0.000 1.187 318 A CA 1.050 52.859 52.037 -0.380 0.000 0.614 318 A CB 0.118 19.048 19.000 -0.116 0.000 0.826 318 A HN 0.437 nan 8.150 nan 0.000 0.442 319 F N -4.128 115.825 119.950 0.006 0.000 2.608 319 F HA 0.575 5.102 4.527 0.000 0.000 0.309 319 F C 1.012 176.773 175.800 -0.066 0.000 1.103 319 F CA -0.509 57.495 58.000 0.007 0.000 0.954 319 F CB 1.487 40.477 39.000 -0.017 0.000 1.267 319 F HN 0.067 nan 8.300 nan 0.000 0.444 320 A N 1.775 124.675 122.820 0.135 0.000 1.883 320 A HA -0.058 4.262 4.320 0.000 0.000 0.217 320 A C 2.247 179.698 177.584 -0.220 0.000 1.186 320 A CA 2.352 54.334 52.037 -0.090 0.000 0.624 320 A CB -1.136 17.922 19.000 0.097 0.000 0.822 320 A HN 0.964 nan 8.150 nan 0.000 0.444 321 A N 0.102 122.889 122.820 -0.055 0.000 1.917 321 A HA -0.252 4.068 4.320 0.000 0.000 0.219 321 A C 2.137 179.616 177.584 -0.176 0.000 1.182 321 A CA 2.329 54.305 52.037 -0.102 0.000 0.633 321 A CB -0.631 18.337 19.000 -0.053 0.000 0.819 321 A HN 0.765 nan 8.150 nan 0.000 0.448 322 Q N -0.357 119.381 119.800 -0.104 0.000 2.187 322 Q HA 0.276 4.616 4.340 0.000 0.000 0.199 322 Q C 1.837 177.699 176.000 -0.229 0.000 0.957 322 Q CA 1.796 57.514 55.803 -0.142 0.000 0.857 322 Q CB -0.910 27.821 28.738 -0.011 0.000 0.929 322 Q HN 0.447 nan 8.270 nan 0.000 0.453 323 A N 0.630 123.285 122.820 -0.273 0.000 1.877 323 A HA -0.149 4.171 4.320 0.000 0.000 0.216 323 A C 2.329 179.651 177.584 -0.437 0.000 1.186 323 A CA 1.381 53.207 52.037 -0.352 0.000 0.620 323 A CB -1.175 17.514 19.000 -0.518 0.000 0.822 323 A HN 0.600 nan 8.150 nan 0.000 0.443 324 C N -0.964 117.987 119.300 -0.581 0.000 2.436 324 C HA 0.027 4.487 4.460 0.000 0.000 0.277 324 C C 3.330 178.073 174.990 -0.412 0.000 1.241 324 C CA 0.814 59.587 59.018 -0.408 0.000 1.721 324 C CB -1.443 26.108 27.740 -0.314 0.000 2.043 324 C HN 0.709 nan 8.230 nan 0.000 0.472 325 A N 0.385 122.846 122.820 -0.597 0.000 1.892 325 A HA -0.158 4.162 4.320 0.000 0.000 0.218 325 A C 2.303 179.303 177.584 -0.974 0.000 1.188 325 A CA 2.435 53.756 52.037 -1.194 0.000 0.631 325 A CB -0.902 17.234 19.000 -1.441 0.000 0.822 325 A HN 0.382 nan 8.150 nan 0.000 0.447 326 V N 0.803 120.398 119.914 -0.530 0.000 2.255 326 V HA -0.296 3.825 4.120 0.000 0.000 0.247 326 V C 2.378 178.287 176.094 -0.307 0.000 1.051 326 V CA 2.325 64.431 62.300 -0.323 0.000 1.018 326 V CB -1.008 30.752 31.823 -0.104 0.000 0.641 326 V HN 0.576 nan 8.190 nan 0.000 0.445 327 N N -0.034 118.578 118.700 -0.147 0.000 2.084 327 N HA -0.167 4.574 4.740 0.000 0.000 0.190 327 N C 1.826 177.247 175.510 -0.148 0.000 1.030 327 N CA 1.444 54.486 53.050 -0.012 0.000 0.849 327 N CB -0.355 38.254 38.487 0.203 0.000 1.012 327 N HN 0.471 nan 8.380 nan 0.000 0.423 328 K N 0.733 121.026 120.400 -0.179 0.000 2.009 328 K HA -0.143 4.178 4.320 0.000 0.000 0.210 328 K C 1.689 178.242 176.600 -0.080 0.000 1.049 328 K CA 1.451 57.677 56.287 -0.102 0.000 0.929 328 K CB -0.133 32.302 32.500 -0.109 0.000 0.714 328 K HN 0.169 nan 8.250 nan 0.000 0.440 329 D N 0.486 120.774 120.400 -0.187 0.000 2.077 329 D HA -0.180 4.461 4.640 0.000 0.000 0.193 329 D C 2.048 178.258 176.300 -0.150 0.000 0.989 329 D CA 1.378 55.375 54.000 -0.006 0.000 0.831 329 D CB -0.032 40.779 40.800 0.018 0.000 0.979 329 D HN 0.167 nan 8.370 nan 0.000 0.449 330 L N 0.121 121.117 121.223 -0.378 0.000 2.127 330 L HA -0.113 4.228 4.340 0.000 0.000 0.211 330 L C 2.042 178.668 176.870 -0.407 0.000 1.089 330 L CA 1.209 55.711 54.840 -0.564 0.000 0.757 330 L CB -0.574 40.708 42.059 -1.296 0.000 0.899 330 L HN 0.394 nan 8.230 nan 0.000 0.434 331 G N -1.118 107.505 108.800 -0.294 0.000 2.168 331 G HA2 -0.276 3.685 3.960 0.000 0.000 0.263 331 G HA3 -0.276 3.685 3.960 0.000 0.000 0.263 331 G C -0.004 174.918 174.900 0.036 0.000 0.977 331 G CA 0.241 45.288 45.100 -0.087 0.000 0.659 331 G HN 0.390 nan 8.290 nan 0.000 0.533 332 W N 0.549 121.867 121.300 0.030 0.000 2.123 332 W HA 0.555 5.216 4.660 0.000 0.000 0.351 332 W C 0.165 176.701 176.519 0.028 0.000 1.292 332 W CA -2.026 55.337 57.345 0.030 0.000 1.263 332 W CB 0.162 29.643 29.460 0.035 0.000 1.165 332 W HN 0.104 nan 8.180 nan 0.000 0.590 333 D N 3.094 123.666 120.400 0.287 0.000 2.363 333 D HA 0.055 4.695 4.640 0.000 0.000 0.263 333 D C -1.174 175.207 176.300 0.135 0.000 1.258 333 D CA -1.922 52.175 54.000 0.161 0.000 0.907 333 D CB 1.002 41.855 40.800 0.089 0.000 1.107 333 D HN 0.002 nan 8.370 nan 0.000 0.495 334 P HA -0.252 nan 4.420 nan 0.000 0.217 334 P C 1.398 178.723 177.300 0.041 0.000 1.158 334 P CA 1.750 64.925 63.100 0.124 0.000 0.887 334 P CB -0.138 31.634 31.700 0.120 0.000 0.792 335 S N -0.322 115.393 115.700 0.025 0.000 2.462 335 S HA -0.167 4.303 4.470 0.000 0.000 0.243 335 S C 1.595 176.174 174.600 -0.034 0.000 1.003 335 S CA 1.311 59.506 58.200 -0.007 0.000 0.970 335 S CB -1.502 61.697 63.200 -0.002 0.000 0.762 335 S HN 0.431 nan 8.310 nan 0.000 0.510 336 I N -1.450 119.088 120.570 -0.053 0.000 3.974 336 I HA 0.492 4.662 4.170 0.000 0.000 0.334 336 I C -0.791 175.227 176.117 -0.165 0.000 1.437 336 I CA -0.661 60.583 61.300 -0.094 0.000 1.113 336 I CB 0.730 38.679 38.000 -0.085 0.000 1.063 336 I HN -0.008 nan 8.210 nan 0.000 0.400 337 V N 2.469 122.284 119.914 -0.165 0.000 2.417 337 V HA 0.382 4.503 4.120 0.000 0.000 0.291 337 V C -0.015 176.018 176.094 -0.102 0.000 1.024 337 V CA -0.642 61.531 62.300 -0.211 0.000 0.861 337 V CB 0.886 32.571 31.823 -0.231 0.000 0.985 337 V HN 0.513 nan 8.190 nan 0.000 0.436 338 N N 2.582 121.230 118.700 -0.087 0.000 2.714 338 N HA -0.156 4.584 4.740 0.000 0.000 0.252 338 N C 0.959 176.443 175.510 -0.042 0.000 1.014 338 N CA 0.842 53.868 53.050 -0.039 0.000 0.735 338 N CB -1.081 37.395 38.487 -0.019 0.000 0.924 338 N HN 0.494 nan 8.380 nan 0.000 0.540 339 V N -0.071 119.815 119.914 -0.047 0.000 2.324 339 V HA -0.251 3.870 4.120 0.000 0.000 0.250 339 V C 1.496 177.565 176.094 -0.042 0.000 1.060 339 V CA 1.984 64.254 62.300 -0.051 0.000 1.042 339 V CB -0.106 31.684 31.823 -0.055 0.000 0.650 339 V HN 0.545 nan 8.190 nan 0.000 0.450 340 N N 0.179 118.876 118.700 -0.004 0.000 2.320 340 N HA 0.351 5.091 4.740 0.000 0.000 0.237 340 N C 0.508 176.118 175.510 0.167 0.000 1.129 340 N CA 0.943 54.008 53.050 0.025 0.000 0.854 340 N CB 0.772 39.218 38.487 -0.068 0.000 1.083 340 N HN 0.556 nan 8.380 nan 0.000 0.504 341 G N -1.152 107.687 108.800 0.065 0.000 2.663 341 G HA2 0.150 4.110 3.960 0.000 0.000 0.686 341 G HA3 0.150 4.110 3.960 0.000 0.000 0.686 341 G C -0.326 174.593 174.900 0.033 0.000 1.288 341 G CA -0.613 44.507 45.100 0.035 0.000 0.836 341 G HN 0.457 nan 8.290 nan 0.000 0.584 342 G N -1.855 106.946 108.800 0.002 0.000 3.176 342 G HA2 0.834 4.794 3.960 0.000 0.000 0.272 342 G HA3 0.834 4.794 3.960 0.000 0.000 0.272 342 G C 1.194 176.099 174.900 0.009 0.000 1.349 342 G CA 1.013 46.121 45.100 0.013 0.000 0.953 342 G HN 2.040 nan 8.290 nan 0.000 0.559 343 A N -0.723 122.090 122.820 -0.012 0.000 1.978 343 A HA -0.023 4.297 4.320 0.000 0.000 0.220 343 A C 2.293 179.916 177.584 0.066 0.000 1.170 343 A CA 1.582 53.607 52.037 -0.020 0.000 0.636 343 A CB -0.610 18.283 19.000 -0.179 0.000 0.810 343 A HN 0.526 nan 8.150 nan 0.000 0.448 344 I N -0.682 119.931 120.570 0.071 0.000 2.264 344 I HA -0.302 3.869 4.170 0.000 0.000 0.248 344 I C 2.819 179.000 176.117 0.107 0.000 1.111 344 I CA 1.247 62.614 61.300 0.113 0.000 1.382 344 I CB -0.203 37.865 38.000 0.112 0.000 1.060 344 I HN 0.391 nan 8.210 nan 0.000 0.418 345 A N 0.558 123.406 122.820 0.047 0.000 1.887 345 A HA 0.080 4.400 4.320 0.000 0.000 0.210 345 A C 2.202 179.830 177.584 0.074 0.000 1.221 345 A CA 0.580 52.607 52.037 -0.016 0.000 0.635 345 A CB -0.498 18.481 19.000 -0.035 0.000 0.881 345 A HN 0.288 nan 8.150 nan 0.000 0.456 346 I N -0.560 120.050 120.570 0.067 0.000 2.546 346 I HA 0.149 4.320 4.170 0.000 0.000 0.255 346 I C 1.309 177.515 176.117 0.147 0.000 1.163 346 I CA 0.903 62.224 61.300 0.036 0.000 1.457 346 I CB -0.665 37.280 38.000 -0.092 0.000 1.092 346 I HN 0.507 nan 8.210 nan 0.000 0.434 347 G N 0.526 109.449 108.800 0.205 0.000 2.570 347 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 347 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 347 G C -0.988 173.949 174.900 0.062 0.000 1.257 347 G CA -0.741 44.382 45.100 0.037 0.000 0.846 347 G HN 0.364 nan 8.290 nan 0.000 0.627 348 H N 1.268 120.255 119.070 -0.139 0.000 2.607 348 H HA 0.521 5.077 4.556 0.001 0.000 0.248 348 H C -2.422 172.844 175.328 -0.104 0.000 1.355 348 H CA -1.999 53.986 56.048 -0.104 0.000 1.524 348 H CB 1.436 31.127 29.762 -0.117 0.000 1.563 348 H HN 0.429 nan 8.280 nan 0.000 0.509 349 P HA 0.060 nan 4.420 nan 0.000 0.268 349 P C 1.358 178.595 177.300 -0.105 0.000 1.485 349 P CA -0.008 63.046 63.100 -0.077 0.000 1.102 349 P CB 0.310 31.994 31.700 -0.026 0.000 1.501 350 I N 2.776 123.191 120.570 -0.259 0.000 2.805 350 I HA -0.388 3.782 4.170 0.000 0.000 0.209 350 I C 2.530 178.595 176.117 -0.086 0.000 0.894 350 I CA 2.332 63.479 61.300 -0.254 0.000 1.196 350 I CB -1.799 36.061 38.000 -0.233 0.000 0.913 350 I HN 0.309 nan 8.210 nan 0.000 0.358 351 G N -0.458 108.300 108.800 -0.071 0.000 2.462 351 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 351 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 351 G C 1.627 176.506 174.900 -0.035 0.000 1.121 351 G CA 0.947 46.019 45.100 -0.046 0.000 0.758 351 G HN 0.645 nan 8.290 nan 0.000 0.559 352 A N -0.138 122.664 122.820 -0.030 0.000 2.095 352 A HA 0.349 4.669 4.320 0.000 0.000 0.212 352 A C 2.459 180.051 177.584 0.013 0.000 1.162 352 A CA 1.390 53.415 52.037 -0.020 0.000 0.753 352 A CB -0.276 18.706 19.000 -0.030 0.000 0.840 352 A HN 0.233 nan 8.150 nan 0.000 0.468 353 S N -0.096 115.638 115.700 0.057 0.000 2.402 353 S HA -0.138 4.333 4.470 0.000 0.000 0.233 353 S C 1.924 176.556 174.600 0.053 0.000 1.030 353 S CA 1.447 59.704 58.200 0.095 0.000 1.003 353 S CB -0.341 63.009 63.200 0.250 0.000 0.813 353 S HN 0.762 nan 8.310 nan 0.000 0.477 354 G N 0.231 109.056 108.800 0.042 0.000 2.421 354 G HA2 0.067 4.028 3.960 0.000 0.000 0.217 354 G HA3 0.067 4.028 3.960 0.000 0.000 0.217 354 G C 1.450 176.362 174.900 0.019 0.000 1.143 354 G CA 0.740 45.857 45.100 0.029 0.000 0.784 354 G HN 0.570 nan 8.290 nan 0.000 0.541 355 A N 0.194 123.019 122.820 0.008 0.000 2.016 355 A HA 0.179 4.499 4.320 0.000 0.000 0.217 355 A C 2.324 179.926 177.584 0.029 0.000 1.162 355 A CA 1.186 53.228 52.037 0.008 0.000 0.662 355 A CB -0.284 18.708 19.000 -0.013 0.000 0.812 355 A HN 0.213 nan 8.150 nan 0.000 0.450 356 R N 0.863 121.379 120.500 0.026 0.000 2.070 356 R HA -0.132 4.208 4.340 0.000 0.000 0.233 356 R C 2.127 178.455 176.300 0.046 0.000 1.137 356 R CA 2.004 58.123 56.100 0.031 0.000 0.945 356 R CB -0.757 29.554 30.300 0.018 0.000 0.845 356 R HN 0.725 nan 8.270 nan 0.000 0.430 357 I N -1.169 119.423 120.570 0.036 0.000 2.361 357 I HA -0.211 3.959 4.170 0.000 0.000 0.251 357 I C 2.223 178.374 176.117 0.057 0.000 1.133 357 I CA 1.299 62.624 61.300 0.041 0.000 1.413 357 I CB -0.363 37.649 38.000 0.020 0.000 1.073 357 I HN 0.131 nan 8.210 nan 0.000 0.424 358 L N 1.406 122.661 121.223 0.054 0.000 2.083 358 L HA -0.192 4.148 4.340 0.000 0.000 0.209 358 L C 2.389 179.311 176.870 0.086 0.000 1.083 358 L CA 1.721 56.594 54.840 0.055 0.000 0.752 358 L CB -0.687 41.395 42.059 0.039 0.000 0.899 358 L HN 0.459 nan 8.230 nan 0.000 0.433 359 N N -0.965 117.814 118.700 0.131 0.000 2.084 359 N HA -0.165 4.575 4.740 0.000 0.000 0.190 359 N C 1.557 177.252 175.510 0.308 0.000 1.030 359 N CA 2.055 55.259 53.050 0.257 0.000 0.849 359 N CB -0.012 38.613 38.487 0.230 0.000 1.012 359 N HN 0.359 nan 8.380 nan 0.000 0.423 360 T N 3.103 117.781 114.554 0.207 0.000 2.674 360 T HA -0.102 4.248 4.350 0.000 0.000 0.265 360 T C 1.988 176.786 174.700 0.163 0.000 1.039 360 T CA 0.497 62.726 62.100 0.215 0.000 1.150 360 T CB -0.405 68.576 68.868 0.188 0.000 0.864 360 T HN 0.171 nan 8.240 nan 0.000 0.427 361 L N 0.764 122.047 121.223 0.100 0.000 1.990 361 L HA -0.127 4.213 4.340 0.000 0.000 0.213 361 L C 2.445 179.337 176.870 0.036 0.000 1.072 361 L CA 1.867 56.737 54.840 0.050 0.000 0.755 361 L CB -0.634 41.444 42.059 0.032 0.000 0.889 361 L HN 0.338 nan 8.230 nan 0.000 0.432 362 L N -1.221 120.012 121.223 0.017 0.000 2.042 362 L HA -0.274 4.066 4.340 0.000 0.000 0.210 362 L C 2.508 179.262 176.870 -0.195 0.000 1.076 362 L CA 1.466 56.242 54.840 -0.108 0.000 0.749 362 L CB -0.532 41.416 42.059 -0.184 0.000 0.893 362 L HN 0.191 nan 8.230 nan 0.000 0.432 363 F N -0.263 119.702 119.950 0.026 0.000 2.367 363 F HA -0.132 4.396 4.527 0.000 0.000 0.298 363 F C 2.533 178.333 175.800 0.001 0.000 1.094 363 F CA 0.863 58.874 58.000 0.019 0.000 1.409 363 F CB -0.098 38.921 39.000 0.032 0.000 1.064 363 F HN 0.050 nan 8.300 nan 0.000 0.528 364 E N 0.371 120.644 120.200 0.121 0.000 2.158 364 E HA -0.126 4.224 4.350 0.000 0.000 0.191 364 E C 2.085 178.691 176.600 0.010 0.000 0.982 364 E CA 1.171 57.601 56.400 0.050 0.000 0.823 364 E CB -0.218 29.497 29.700 0.024 0.000 0.766 364 E HN 0.326 nan 8.360 nan 0.000 0.468 365 M N 0.197 119.793 119.600 -0.006 0.000 2.086 365 M HA -0.141 4.340 4.480 0.000 0.000 0.261 365 M C 2.339 178.622 176.300 -0.030 0.000 1.067 365 M CA 1.777 57.062 55.300 -0.025 0.000 1.116 365 M CB -0.261 32.322 32.600 -0.028 0.000 1.348 365 M HN 0.015 nan 8.290 nan 0.000 0.407 366 K N 1.225 121.600 120.400 -0.041 0.000 1.985 366 K HA -0.232 4.089 4.320 0.000 0.000 0.210 366 K C 2.066 178.663 176.600 -0.005 0.000 1.047 366 K CA 2.050 58.316 56.287 -0.034 0.000 0.932 366 K CB -0.268 32.199 32.500 -0.055 0.000 0.716 366 K HN 0.351 nan 8.250 nan 0.000 0.439 367 R N 1.031 121.541 120.500 0.017 0.000 2.105 367 R HA -0.170 4.170 4.340 0.000 0.000 0.239 367 R C 2.109 178.405 176.300 -0.006 0.000 1.135 367 R CA 1.961 58.069 56.100 0.014 0.000 0.967 367 R CB -0.527 29.786 30.300 0.022 0.000 0.861 367 R HN 0.355 nan 8.270 nan 0.000 0.442 368 R N -0.446 120.045 120.500 -0.014 0.000 2.312 368 R HA 0.256 4.596 4.340 0.000 0.000 0.205 368 R C 0.896 177.181 176.300 -0.024 0.000 0.904 368 R CA 0.457 56.544 56.100 -0.023 0.000 1.052 368 R CB 0.189 30.471 30.300 -0.029 0.000 1.014 368 R HN 0.344 nan 8.270 nan 0.000 0.503 369 G N 0.752 109.538 108.800 -0.023 0.000 2.160 369 G HA2 -0.332 3.628 3.960 0.000 0.000 0.251 369 G HA3 -0.332 3.628 3.960 0.000 0.000 0.251 369 G C 0.331 175.211 174.900 -0.034 0.000 1.008 369 G CA 0.099 45.183 45.100 -0.026 0.000 0.724 369 G HN 0.713 nan 8.290 nan 0.000 0.514 370 A N -0.897 121.901 122.820 -0.037 0.000 2.466 370 A HA 0.686 5.006 4.320 0.000 0.000 0.238 370 A C 1.332 178.884 177.584 -0.053 0.000 1.074 370 A CA 1.237 53.245 52.037 -0.049 0.000 0.774 370 A CB 0.296 19.267 19.000 -0.048 0.000 1.015 370 A HN 0.555 nan 8.150 nan 0.000 0.498 371 R N 0.241 120.694 120.500 -0.078 0.000 2.167 371 R HA 0.160 4.500 4.340 0.000 0.000 0.201 371 R C -0.118 176.121 176.300 -0.101 0.000 1.024 371 R CA 0.863 56.913 56.100 -0.083 0.000 1.053 371 R CB 0.061 30.296 30.300 -0.109 0.000 0.987 371 R HN 0.646 nan 8.270 nan 0.000 0.493 372 K N 0.570 120.857 120.400 -0.189 0.000 2.244 372 K HA 0.610 4.931 4.320 0.000 0.000 0.260 372 K C -0.488 176.089 176.600 -0.038 0.000 0.951 372 K CA -0.577 55.551 56.287 -0.265 0.000 0.826 372 K CB 2.254 34.213 32.500 -0.902 0.000 1.108 372 K HN 0.166 nan 8.250 nan 0.000 0.433 373 G N 1.855 110.763 108.800 0.179 0.000 2.642 373 G HA2 0.709 4.669 3.960 0.000 0.000 0.293 373 G HA3 0.709 4.669 3.960 0.000 0.000 0.293 373 G C -1.860 173.173 174.900 0.221 0.000 1.341 373 G CA -0.693 44.486 45.100 0.132 0.000 0.916 373 G HN 0.511 nan 8.290 nan 0.000 0.474 374 L N 0.399 121.686 121.223 0.107 0.000 2.455 374 L HA 0.860 5.200 4.340 0.000 0.000 0.264 374 L C -0.553 176.333 176.870 0.027 0.000 0.968 374 L CA -0.900 54.005 54.840 0.109 0.000 0.827 374 L CB 2.077 44.237 42.059 0.169 0.000 1.317 374 L HN 0.838 nan 8.230 nan 0.000 0.407 375 A N 2.702 125.557 122.820 0.058 0.000 2.331 375 A HA 0.797 5.117 4.320 0.000 0.000 0.320 375 A C -0.656 176.977 177.584 0.082 0.000 1.138 375 A CA -0.383 51.679 52.037 0.043 0.000 0.790 375 A CB 1.826 20.852 19.000 0.044 0.000 1.206 375 A HN 0.671 nan 8.150 nan 0.000 0.470 376 T N 1.363 115.968 114.554 0.086 0.000 2.900 376 T HA 0.697 5.048 4.350 0.000 0.000 0.303 376 T C -1.665 173.092 174.700 0.095 0.000 1.142 376 T CA -0.327 61.847 62.100 0.123 0.000 1.007 376 T CB 0.599 69.586 68.868 0.199 0.000 1.156 376 T HN 0.622 nan 8.240 nan 0.000 0.490 377 L N 2.690 123.969 121.223 0.093 0.000 2.466 377 L HA 0.655 4.995 4.340 0.000 0.000 0.258 377 L C 0.171 177.090 176.870 0.081 0.000 0.973 377 L CA -0.941 53.941 54.840 0.070 0.000 0.826 377 L CB 1.576 43.670 42.059 0.059 0.000 1.372 377 L HN 0.956 nan 8.230 nan 0.000 0.409 378 C N 0.565 119.909 119.300 0.073 0.000 2.459 378 C HA 0.875 5.335 4.460 0.000 0.000 0.374 378 C C 0.029 175.077 174.990 0.098 0.000 1.241 378 C CA -0.822 58.246 59.018 0.083 0.000 2.352 378 C CB -0.103 27.683 27.740 0.078 0.000 2.490 378 C HN 0.646 nan 8.230 nan 0.000 0.583 379 I N 2.075 122.705 120.570 0.099 0.000 2.499 379 I HA 0.517 4.687 4.170 0.000 0.000 0.288 379 I C 1.014 177.192 176.117 0.102 0.000 1.048 379 I CA -0.183 61.176 61.300 0.099 0.000 1.062 379 I CB 1.635 39.691 38.000 0.093 0.000 1.238 379 I HN 1.062 nan 8.210 nan 0.000 0.426 380 G N 2.897 111.753 108.800 0.094 0.000 2.484 380 G HA2 0.376 4.337 3.960 0.000 0.000 0.235 380 G HA3 0.376 4.337 3.960 0.000 0.000 0.235 380 G C 0.957 175.926 174.900 0.115 0.000 1.282 380 G CA 0.596 45.751 45.100 0.093 0.000 0.857 380 G HN 1.237 nan 8.290 nan 0.000 0.571 381 G N -0.330 108.568 108.800 0.164 0.000 2.195 381 G HA2 0.266 4.226 3.960 0.000 0.000 0.246 381 G HA3 0.266 4.226 3.960 0.000 0.000 0.246 381 G C 1.168 176.207 174.900 0.231 0.000 0.984 381 G CA 0.837 46.103 45.100 0.277 0.000 0.633 381 G HN 2.781 nan 8.290 nan 0.000 0.525 382 G N -0.799 108.093 108.800 0.154 0.000 2.871 382 G HA2 0.176 4.137 3.960 0.000 0.000 0.262 382 G HA3 0.176 4.137 3.960 0.000 0.000 0.262 382 G C -0.216 174.739 174.900 0.092 0.000 1.126 382 G CA 0.785 45.951 45.100 0.110 0.000 1.130 382 G HN 1.249 nan 8.290 nan 0.000 0.549 383 M N -0.736 118.920 119.600 0.093 0.000 2.683 383 M HA 0.740 5.221 4.480 0.000 0.000 0.274 383 M C 0.330 176.682 176.300 0.086 0.000 1.272 383 M CA -0.230 55.122 55.300 0.087 0.000 0.833 383 M CB 2.470 35.127 32.600 0.096 0.000 1.708 383 M HN 0.753 nan 8.290 nan 0.000 0.463 384 G N 0.026 108.879 108.800 0.087 0.000 2.642 384 G HA2 0.769 4.729 3.960 0.000 0.000 0.293 384 G HA3 0.769 4.729 3.960 0.000 0.000 0.293 384 G C -2.253 172.714 174.900 0.113 0.000 1.341 384 G CA -0.703 44.451 45.100 0.091 0.000 0.916 384 G HN 0.599 nan 8.290 nan 0.000 0.474 385 V N -0.323 119.666 119.914 0.125 0.000 2.851 385 V HA 0.868 4.989 4.120 0.000 0.000 0.307 385 V C -0.765 175.423 176.094 0.158 0.000 1.129 385 V CA 0.072 62.471 62.300 0.164 0.000 0.932 385 V CB 1.561 33.485 31.823 0.168 0.000 1.024 385 V HN 1.790 nan 8.190 nan 0.000 0.426 386 A N 6.684 129.616 122.820 0.187 0.000 2.539 386 A HA 0.974 5.294 4.320 0.000 0.000 0.296 386 A C -1.168 176.530 177.584 0.190 0.000 1.073 386 A CA -0.631 51.504 52.037 0.163 0.000 0.700 386 A CB 2.183 21.269 19.000 0.143 0.000 1.296 386 A HN 1.261 nan 8.150 nan 0.000 0.405 387 M N 1.302 120.992 119.600 0.150 0.000 2.324 387 M HA 0.529 5.010 4.480 0.000 0.000 0.288 387 M C -1.890 174.459 176.300 0.083 0.000 1.097 387 M CA -0.207 55.176 55.300 0.140 0.000 0.928 387 M CB 1.630 34.305 32.600 0.125 0.000 1.648 387 M HN 0.706 nan 8.290 nan 0.000 0.460 388 C N 5.355 124.660 119.300 0.008 0.000 2.319 388 C HA 0.719 5.179 4.460 0.000 0.000 0.335 388 C C -0.377 174.608 174.990 -0.008 0.000 1.274 388 C CA -0.762 58.218 59.018 -0.064 0.000 1.806 388 C CB 0.399 27.840 27.740 -0.499 0.000 2.329 388 C HN 0.630 nan 8.230 nan 0.000 0.524 389 I N 2.709 123.384 120.570 0.175 0.000 2.545 389 I HA 0.472 4.642 4.170 0.000 0.000 0.292 389 I C -0.190 176.140 176.117 0.355 0.000 1.040 389 I CA -0.231 61.179 61.300 0.185 0.000 1.068 389 I CB 1.764 39.829 38.000 0.109 0.000 1.251 389 I HN 0.720 nan 8.210 nan 0.000 0.424 390 E N 3.549 123.919 120.200 0.284 0.000 2.199 390 E HA 0.391 4.741 4.350 0.000 0.000 0.265 390 E C -0.354 176.318 176.600 0.120 0.000 0.882 390 E CA -0.435 56.128 56.400 0.271 0.000 0.759 390 E CB 1.618 31.539 29.700 0.368 0.000 1.148 390 E HN 0.699 nan 8.360 nan 0.000 0.412 391 S N 3.890 119.626 115.700 0.061 0.000 2.584 391 S HA 0.326 4.796 4.470 0.000 0.000 0.270 391 S C 0.206 174.819 174.600 0.022 0.000 1.346 391 S CA -0.547 57.665 58.200 0.021 0.000 1.018 391 S CB 0.640 63.836 63.200 -0.007 0.000 0.899 391 S HN 0.502 nan 8.310 nan 0.000 0.542 392 L N 0.000 121.228 121.223 0.009 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.846 54.840 0.010 0.000 0.813 392 L CB 0.000 42.066 42.059 0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502