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 2vu2_1_D 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 0.000 174.613 174.600 0.022 0.000 1.055 4 S CA 0.000 58.216 58.200 0.026 0.000 1.107 4 S CB 0.000 63.217 63.200 0.028 0.000 0.593 5 I N 4.240 124.823 120.570 0.023 0.000 2.433 5 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 5 I C -0.165 175.960 176.117 0.013 0.000 1.001 5 I CA -0.906 60.404 61.300 0.016 0.000 1.119 5 I CB 1.211 39.219 38.000 0.013 0.000 1.289 5 I HN 0.342 nan 8.210 nan 0.000 0.438 6 V N 3.972 123.890 119.914 0.006 0.000 2.864 6 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 6 V C -0.240 175.849 176.094 -0.008 0.000 1.073 6 V CA -0.866 61.436 62.300 0.002 0.000 0.956 6 V CB 2.410 34.234 31.823 0.002 0.000 1.023 6 V HN 0.485 nan 8.190 nan 0.000 0.435 7 I N 3.696 124.257 120.570 -0.015 0.000 2.294 7 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 7 I C 1.580 177.677 176.117 -0.033 0.000 1.098 7 I CA 0.092 61.377 61.300 -0.025 0.000 1.277 7 I CB 1.230 39.211 38.000 -0.033 0.000 1.434 7 I HN 0.926 nan 8.210 nan 0.000 0.498 8 A N 4.899 127.706 122.820 -0.022 0.000 1.898 8 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 8 A C 1.085 178.653 177.584 -0.026 0.000 1.181 8 A CA 1.558 53.583 52.037 -0.020 0.000 0.620 8 A CB -0.113 18.882 19.000 -0.008 0.000 0.819 8 A HN 0.701 nan 8.150 nan 0.000 0.442 9 S N -3.709 111.982 115.700 -0.016 0.000 2.625 9 S HA 0.786 5.255 4.470 -0.000 0.000 0.271 9 S C -0.673 173.947 174.600 0.034 0.000 1.161 9 S CA -0.103 58.101 58.200 0.006 0.000 0.820 9 S CB 1.247 64.470 63.200 0.039 0.000 1.137 9 S HN 1.700 nan 8.310 nan 0.000 0.470 10 A N 0.197 123.086 122.820 0.116 0.000 2.588 10 A HA 1.079 5.398 4.320 -0.000 0.000 0.290 10 A C -0.710 177.027 177.584 0.255 0.000 1.136 10 A CA -0.543 51.596 52.037 0.172 0.000 0.681 10 A CB 0.782 19.892 19.000 0.185 0.000 1.282 10 A HN 2.509 nan 8.150 nan 0.000 0.421 11 A N -0.113 122.810 122.820 0.172 0.000 2.583 11 A HA 0.830 5.150 4.320 -0.000 0.000 0.292 11 A C -0.875 176.734 177.584 0.042 0.000 1.045 11 A CA 0.022 52.114 52.037 0.093 0.000 0.672 11 A CB 1.012 20.050 19.000 0.062 0.000 1.283 11 A HN 2.138 nan 8.150 nan 0.000 0.419 12 R N -0.476 120.025 120.500 0.002 0.000 2.680 12 R HA 0.754 5.094 4.340 -0.000 0.000 0.269 12 R C -0.501 175.787 176.300 -0.021 0.000 1.026 12 R CA -0.025 56.065 56.100 -0.016 0.000 0.889 12 R CB 1.075 31.366 30.300 -0.015 0.000 1.241 12 R HN 1.119 nan 8.270 nan 0.000 0.463 13 T N -0.266 114.263 114.554 -0.041 0.000 2.868 13 T HA 0.531 4.881 4.350 -0.000 0.000 0.292 13 T C 0.839 175.559 174.700 0.034 0.000 1.028 13 T CA -0.299 61.793 62.100 -0.013 0.000 1.059 13 T CB 1.077 69.847 68.868 -0.163 0.000 0.991 13 T HN 0.782 nan 8.240 nan 0.000 0.531 14 A N 1.782 124.668 122.820 0.109 0.000 2.561 14 A HA 0.428 4.748 4.320 -0.000 0.000 0.234 14 A C 0.421 178.079 177.584 0.123 0.000 1.055 14 A CA -0.606 51.477 52.037 0.075 0.000 0.756 14 A CB -0.287 18.763 19.000 0.084 0.000 0.986 14 A HN 0.866 nan 8.150 nan 0.000 0.505 15 V N 2.947 122.869 119.914 0.013 0.000 2.408 15 V HA 0.467 4.587 4.120 -0.000 0.000 0.267 15 V C 1.141 177.218 176.094 -0.029 0.000 1.047 15 V CA 0.302 62.612 62.300 0.017 0.000 0.937 15 V CB 0.642 32.441 31.823 -0.039 0.000 0.999 15 V HN 1.081 nan 8.190 nan 0.000 0.472 16 G N 3.535 112.305 108.800 -0.049 0.000 2.412 16 G HA2 0.496 4.456 3.960 -0.000 0.000 0.318 16 G HA3 0.496 4.456 3.960 -0.000 0.000 0.318 16 G C 0.047 174.876 174.900 -0.118 0.000 1.146 16 G CA -0.354 44.602 45.100 -0.241 0.000 0.882 16 G HN 0.652 nan 8.290 nan 0.000 0.501 17 S N -0.279 115.372 115.700 -0.082 0.000 2.617 17 S HA 0.251 4.720 4.470 -0.000 0.000 0.259 17 S C -0.174 174.452 174.600 0.042 0.000 1.301 17 S CA -0.281 57.913 58.200 -0.010 0.000 0.984 17 S CB 0.548 63.831 63.200 0.139 0.000 0.954 17 S HN 0.424 nan 8.310 nan 0.000 0.572 18 F N 2.685 122.589 119.950 -0.077 0.000 2.506 18 F HA 0.153 4.680 4.527 -0.000 0.000 0.371 18 F C 0.889 176.685 175.800 -0.007 0.000 1.078 18 F CA -0.557 57.421 58.000 -0.038 0.000 1.195 18 F CB -0.698 38.291 39.000 -0.018 0.000 1.099 18 F HN 0.512 nan 8.300 nan 0.000 0.548 19 N N 3.030 121.456 118.700 -0.458 0.000 2.721 19 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 19 N C 0.459 175.882 175.510 -0.145 0.000 1.072 19 N CA 0.944 53.791 53.050 -0.337 0.000 0.710 19 N CB -1.183 37.064 38.487 -0.401 0.000 0.993 19 N HN 0.853 nan 8.380 nan 0.000 0.547 20 G N -0.391 108.343 108.800 -0.109 0.000 2.754 20 G HA2 0.495 4.455 3.960 -0.000 0.000 0.210 20 G HA3 0.495 4.455 3.960 -0.000 0.000 0.210 20 G C 1.086 175.906 174.900 -0.134 0.000 2.092 20 G CA 0.564 45.607 45.100 -0.096 0.000 0.766 20 G HN 0.357 nan 8.290 nan 0.000 0.745 21 A N -0.509 122.152 122.820 -0.264 0.000 1.970 21 A HA 0.337 4.657 4.320 -0.000 0.000 0.216 21 A C 1.190 178.622 177.584 -0.255 0.000 1.170 21 A CA 0.994 52.806 52.037 -0.375 0.000 0.645 21 A CB -0.256 18.321 19.000 -0.704 0.000 0.816 21 A HN 0.321 nan 8.150 nan 0.000 0.447 22 F N -0.976 118.956 119.950 -0.030 0.000 2.855 22 F HA 0.520 5.047 4.527 -0.000 0.000 0.317 22 F C 1.785 177.543 175.800 -0.070 0.000 1.169 22 F CA -0.904 57.066 58.000 -0.050 0.000 1.299 22 F CB -0.798 38.126 39.000 -0.126 0.000 0.962 22 F HN 0.187 nan 8.300 nan 0.000 0.506 23 A N 0.576 123.423 122.820 0.045 0.000 1.948 23 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 23 A C 1.748 179.320 177.584 -0.020 0.000 1.177 23 A CA 1.945 53.957 52.037 -0.042 0.000 0.636 23 A CB -0.349 18.605 19.000 -0.077 0.000 0.815 23 A HN 0.393 nan 8.150 nan 0.000 0.449 24 N N -0.471 118.245 118.700 0.026 0.000 2.338 24 N HA 0.087 4.827 4.740 -0.000 0.000 0.251 24 N C -0.942 174.590 175.510 0.036 0.000 1.199 24 N CA 0.132 53.195 53.050 0.021 0.000 0.879 24 N CB 0.822 39.320 38.487 0.019 0.000 1.159 24 N HN 0.218 nan 8.380 nan 0.000 0.514 25 T N 2.599 117.181 114.554 0.047 0.000 2.781 25 T HA 0.325 4.675 4.350 -0.000 0.000 0.305 25 T C -2.497 172.141 174.700 -0.103 0.000 1.001 25 T CA -1.338 60.763 62.100 0.001 0.000 0.950 25 T CB 1.841 70.717 68.868 0.014 0.000 0.955 25 T HN -0.033 nan 8.240 nan 0.000 0.471 26 P HA 0.164 nan 4.420 nan 0.000 0.267 26 P C 0.770 177.900 177.300 -0.284 0.000 1.200 26 P CA -0.197 62.795 63.100 -0.180 0.000 0.772 26 P CB 0.512 32.078 31.700 -0.225 0.000 0.855 27 A N 3.692 126.413 122.820 -0.166 0.000 1.884 27 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 27 A C 1.980 179.452 177.584 -0.186 0.000 1.197 27 A CA 2.098 54.036 52.037 -0.165 0.000 0.637 27 A CB -1.905 17.055 19.000 -0.068 0.000 0.827 27 A HN 0.818 nan 8.150 nan 0.000 0.450 28 H N -0.811 118.215 119.070 -0.074 0.000 2.457 28 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 28 H C 1.520 176.824 175.328 -0.040 0.000 1.092 28 H CA 1.421 57.436 56.048 -0.055 0.000 1.309 28 H CB -0.432 29.311 29.762 -0.032 0.000 1.382 28 H HN 0.675 nan 8.280 nan 0.000 0.535 29 E N 1.004 120.936 120.200 -0.446 0.000 2.072 29 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 29 E C 2.625 179.203 176.600 -0.037 0.000 0.982 29 E CA 0.786 57.091 56.400 -0.158 0.000 0.803 29 E CB 0.082 29.705 29.700 -0.128 0.000 0.755 29 E HN 0.414 nan 8.360 nan 0.000 0.453 30 L N 0.583 121.608 121.223 -0.330 0.000 2.046 30 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 30 L C 2.606 179.341 176.870 -0.226 0.000 1.077 30 L CA 1.295 55.812 54.840 -0.538 0.000 0.747 30 L CB -0.711 40.907 42.059 -0.736 0.000 0.896 30 L HN 0.225 nan 8.230 nan 0.000 0.432 31 G N -0.464 108.248 108.800 -0.147 0.000 2.418 31 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 31 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 31 G C 1.782 176.666 174.900 -0.027 0.000 1.158 31 G CA 0.768 45.821 45.100 -0.078 0.000 0.771 31 G HN 0.460 nan 8.290 nan 0.000 0.545 32 A N 0.194 123.020 122.820 0.010 0.000 1.933 32 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 32 A C 2.503 180.108 177.584 0.036 0.000 1.175 32 A CA 2.381 54.437 52.037 0.032 0.000 0.628 32 A CB -0.892 18.142 19.000 0.058 0.000 0.814 32 A HN 0.284 nan 8.150 nan 0.000 0.444 33 T N -0.388 114.207 114.554 0.068 0.000 2.788 33 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 33 T C 1.859 176.587 174.700 0.046 0.000 1.044 33 T CA 1.623 63.775 62.100 0.086 0.000 1.139 33 T CB -0.306 68.697 68.868 0.225 0.000 0.867 33 T HN 0.187 nan 8.240 nan 0.000 0.454 34 V N 1.097 121.021 119.914 0.016 0.000 2.379 34 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 34 V C 2.328 178.425 176.094 0.004 0.000 1.044 34 V CA 1.174 63.475 62.300 0.002 0.000 1.036 34 V CB -0.588 31.218 31.823 -0.028 0.000 0.664 34 V HN 0.464 nan 8.190 nan 0.000 0.453 35 I N 0.256 120.824 120.570 -0.003 0.000 2.091 35 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 35 I C 2.663 178.785 176.117 0.008 0.000 1.061 35 I CA 1.920 63.218 61.300 -0.003 0.000 1.317 35 I CB -0.525 37.470 38.000 -0.007 0.000 1.031 35 I HN 0.235 nan 8.210 nan 0.000 0.401 36 S N 0.517 116.225 115.700 0.013 0.000 2.374 36 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 36 S C 2.215 176.827 174.600 0.019 0.000 1.037 36 S CA 1.442 59.651 58.200 0.015 0.000 1.024 36 S CB -0.463 62.746 63.200 0.015 0.000 0.861 36 S HN 0.568 nan 8.310 nan 0.000 0.456 37 A N 1.383 124.218 122.820 0.025 0.000 1.877 37 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 37 A C 2.473 180.081 177.584 0.040 0.000 1.186 37 A CA 1.909 53.965 52.037 0.032 0.000 0.620 37 A CB -1.124 17.898 19.000 0.035 0.000 0.822 37 A HN 0.589 nan 8.150 nan 0.000 0.443 38 V N -2.689 117.247 119.914 0.036 0.000 2.515 38 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 38 V C 2.156 178.268 176.094 0.029 0.000 1.058 38 V CA 1.683 64.007 62.300 0.040 0.000 1.064 38 V CB -0.894 30.946 31.823 0.028 0.000 0.675 38 V HN 0.247 nan 8.190 nan 0.000 0.461 39 L N 0.796 122.031 121.223 0.021 0.000 2.027 39 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 39 L C 2.744 179.625 176.870 0.020 0.000 1.074 39 L CA 2.387 57.236 54.840 0.016 0.000 0.745 39 L CB -1.403 40.663 42.059 0.011 0.000 0.898 39 L HN 0.587 nan 8.230 nan 0.000 0.433 40 E N -0.540 119.673 120.200 0.023 0.000 2.077 40 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 40 E C 2.289 178.908 176.600 0.031 0.000 0.989 40 E CA 0.980 57.394 56.400 0.023 0.000 0.800 40 E CB 0.092 29.806 29.700 0.022 0.000 0.746 40 E HN 0.368 nan 8.360 nan 0.000 0.452 41 R N -0.331 120.195 120.500 0.042 0.000 2.148 41 R HA -0.004 4.336 4.340 -0.000 0.000 0.223 41 R C 2.188 178.516 176.300 0.046 0.000 1.088 41 R CA 0.928 57.062 56.100 0.057 0.000 0.985 41 R CB -0.038 30.317 30.300 0.091 0.000 0.880 41 R HN 0.124 nan 8.270 nan 0.000 0.451 42 A N 0.072 122.912 122.820 0.035 0.000 2.021 42 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 42 A C 1.375 178.970 177.584 0.018 0.000 1.163 42 A CA 0.868 52.919 52.037 0.023 0.000 0.676 42 A CB -0.051 18.959 19.000 0.017 0.000 0.818 42 A HN 0.399 nan 8.150 nan 0.000 0.453 43 G N -1.198 107.613 108.800 0.019 0.000 2.248 43 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.252 43 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.252 43 G C -0.207 174.700 174.900 0.012 0.000 1.085 43 G CA 0.105 45.214 45.100 0.015 0.000 0.845 43 G HN 0.939 nan 8.290 nan 0.000 0.494 44 V N 0.045 119.966 119.914 0.012 0.000 2.604 44 V HA 0.846 4.965 4.120 -0.000 0.000 0.305 44 V C 0.745 176.844 176.094 0.009 0.000 1.043 44 V CA -0.463 61.842 62.300 0.009 0.000 0.888 44 V CB 1.765 33.593 31.823 0.008 0.000 0.995 44 V HN 1.245 nan 8.190 nan 0.000 0.429 45 A N 3.178 126.003 122.820 0.007 0.000 2.371 45 A HA 0.677 4.997 4.320 -0.000 0.000 0.257 45 A C 1.500 179.088 177.584 0.006 0.000 1.089 45 A CA 0.345 52.386 52.037 0.007 0.000 0.794 45 A CB 0.700 19.704 19.000 0.006 0.000 1.029 45 A HN 1.426 nan 8.150 nan 0.000 0.488 46 A N 2.065 124.888 122.820 0.006 0.000 1.978 46 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 46 A C 2.183 179.771 177.584 0.006 0.000 1.170 46 A CA 2.299 54.339 52.037 0.005 0.000 0.636 46 A CB -1.188 17.815 19.000 0.005 0.000 0.810 46 A HN 1.476 nan 8.150 nan 0.000 0.448 47 G N -0.420 108.384 108.800 0.006 0.000 2.450 47 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 47 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 47 G C 1.322 176.226 174.900 0.007 0.000 1.130 47 G CA 1.044 46.148 45.100 0.006 0.000 0.760 47 G HN 0.699 nan 8.290 nan 0.000 0.557 48 E N -0.446 119.758 120.200 0.007 0.000 2.435 48 E HA 0.105 4.455 4.350 -0.000 0.000 0.195 48 E C 0.403 177.007 176.600 0.008 0.000 1.029 48 E CA -0.380 56.024 56.400 0.007 0.000 0.865 48 E CB 0.411 30.115 29.700 0.007 0.000 0.833 48 E HN 0.190 nan 8.360 nan 0.000 0.510 49 V N 2.659 122.577 119.914 0.007 0.000 2.479 49 V HA -0.056 4.064 4.120 -0.000 0.000 0.281 49 V C 0.806 176.906 176.094 0.011 0.000 1.031 49 V CA 0.433 62.737 62.300 0.006 0.000 1.038 49 V CB 0.762 32.586 31.823 0.002 0.000 0.981 49 V HN 0.235 nan 8.190 nan 0.000 0.478 50 N N 3.365 122.074 118.700 0.015 0.000 2.250 50 N HA 0.022 4.762 4.740 -0.000 0.000 0.181 50 N C 0.534 176.066 175.510 0.037 0.000 1.017 50 N CA 0.565 53.630 53.050 0.025 0.000 0.866 50 N CB 0.447 38.951 38.487 0.028 0.000 0.985 50 N HN 0.798 nan 8.380 nan 0.000 0.429 51 E N -0.328 119.891 120.200 0.032 0.000 2.412 51 E HA 0.381 4.731 4.350 -0.000 0.000 0.279 51 E C -1.936 174.654 176.600 -0.016 0.000 0.984 51 E CA -0.625 55.801 56.400 0.043 0.000 0.788 51 E CB 2.148 31.911 29.700 0.106 0.000 1.277 51 E HN -0.268 nan 8.360 nan 0.000 0.455 52 V N 3.876 123.758 119.914 -0.054 0.000 2.409 52 V HA 0.441 4.561 4.120 -0.000 0.000 0.290 52 V C -0.393 175.512 176.094 -0.315 0.000 1.017 52 V CA -0.571 61.649 62.300 -0.135 0.000 0.841 52 V CB 1.093 32.862 31.823 -0.090 0.000 1.003 52 V HN 0.542 nan 8.190 nan 0.000 0.426 53 I N 6.238 126.547 120.570 -0.436 0.000 2.359 53 I HA 0.465 4.635 4.170 -0.000 0.000 0.284 53 I C -0.721 175.069 176.117 -0.545 0.000 1.018 53 I CA -0.258 60.547 61.300 -0.825 0.000 1.173 53 I CB 1.248 38.697 38.000 -0.917 0.000 1.326 53 I HN 0.371 nan 8.210 nan 0.000 0.462 54 L N 5.845 126.785 121.223 -0.471 0.000 2.319 54 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 54 L C 0.699 177.440 176.870 -0.216 0.000 1.005 54 L CA -0.656 54.023 54.840 -0.269 0.000 0.828 54 L CB 1.808 43.763 42.059 -0.175 0.000 1.227 54 L HN 0.632 nan 8.230 nan 0.000 0.415 55 G N 2.493 111.188 108.800 -0.174 0.000 2.365 55 G HA2 0.333 4.293 3.960 -0.000 0.000 0.249 55 G HA3 0.333 4.293 3.960 -0.000 0.000 0.249 55 G C -0.699 174.152 174.900 -0.082 0.000 1.288 55 G CA 0.065 45.098 45.100 -0.110 0.000 0.887 55 G HN 0.638 nan 8.290 nan 0.000 0.524 56 Q N 1.440 121.209 119.800 -0.053 0.000 2.353 56 Q HA 0.393 4.733 4.340 -0.000 0.000 0.275 56 Q C -0.539 175.447 176.000 -0.024 0.000 1.029 56 Q CA -0.812 54.965 55.803 -0.043 0.000 0.848 56 Q CB 2.134 30.851 28.738 -0.035 0.000 1.390 56 Q HN 0.290 nan 8.270 nan 0.000 0.401 57 V N 3.053 122.950 119.914 -0.029 0.000 3.212 57 V HA 0.173 4.293 4.120 -0.000 0.000 0.244 57 V C 0.452 176.536 176.094 -0.017 0.000 1.151 57 V CA 0.360 62.647 62.300 -0.021 0.000 1.119 57 V CB 0.511 32.316 31.823 -0.030 0.000 0.838 57 V HN 0.662 nan 8.190 nan 0.000 0.470 58 L N 2.773 123.986 121.223 -0.017 0.000 2.679 58 L HA 0.356 4.696 4.340 -0.000 0.000 0.238 58 L C -1.921 174.951 176.870 0.002 0.000 1.330 58 L CA -0.768 54.067 54.840 -0.007 0.000 0.935 58 L CB 1.254 43.311 42.059 -0.003 0.000 1.243 58 L HN 0.165 nan 8.230 nan 0.000 0.484 59 P HA 0.086 nan 4.420 nan 0.000 0.262 59 P C 0.573 177.884 177.300 0.019 0.000 1.304 59 P CA 0.023 63.131 63.100 0.014 0.000 0.859 59 P CB 0.450 32.157 31.700 0.012 0.000 1.310 60 A N 0.693 123.522 122.820 0.015 0.000 2.522 60 A HA 0.434 4.754 4.320 -0.000 0.000 0.256 60 A C 1.572 179.172 177.584 0.027 0.000 1.086 60 A CA 0.808 52.855 52.037 0.017 0.000 0.763 60 A CB -1.136 17.872 19.000 0.012 0.000 1.024 60 A HN 0.372 nan 8.150 nan 0.000 0.502 61 G N 1.586 110.402 108.800 0.027 0.000 2.217 61 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 61 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 61 G C 0.779 175.701 174.900 0.037 0.000 0.990 61 G CA 0.721 45.841 45.100 0.033 0.000 0.627 61 G HN 0.837 nan 8.290 nan 0.000 0.522 62 E N 0.559 120.783 120.200 0.041 0.000 2.442 62 E HA 0.414 4.764 4.350 -0.000 0.000 0.195 62 E C 1.325 177.936 176.600 0.019 0.000 1.030 62 E CA 1.088 57.524 56.400 0.061 0.000 0.869 62 E CB -0.056 29.698 29.700 0.090 0.000 0.857 62 E HN 1.733 nan 8.360 nan 0.000 0.505 63 G N 0.843 109.643 108.800 0.001 0.000 2.661 63 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.685 63 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.685 63 G C -0.897 173.984 174.900 -0.032 0.000 1.298 63 G CA -0.588 44.498 45.100 -0.023 0.000 0.855 63 G HN 0.217 nan 8.290 nan 0.000 0.560 64 Q N 0.383 120.164 119.800 -0.032 0.000 2.520 64 Q HA 0.083 4.423 4.340 -0.000 0.000 0.320 64 Q C 0.976 176.957 176.000 -0.032 0.000 1.104 64 Q CA 1.079 56.867 55.803 -0.024 0.000 1.062 64 Q CB -0.029 28.695 28.738 -0.022 0.000 1.005 64 Q HN 0.932 nan 8.270 nan 0.000 0.390 65 N N 3.648 122.342 118.700 -0.010 0.000 2.607 65 N HA -0.166 4.574 4.740 -0.000 0.000 0.285 65 N C -2.367 173.127 175.510 -0.027 0.000 1.151 65 N CA 0.017 53.068 53.050 0.002 0.000 0.749 65 N CB -0.022 38.480 38.487 0.025 0.000 0.923 65 N HN 0.381 nan 8.380 nan 0.000 0.552 66 P HA -0.153 nan 4.420 nan 0.000 0.220 66 P C 1.085 178.381 177.300 -0.007 0.000 1.144 66 P CA 1.923 65.006 63.100 -0.028 0.000 0.800 66 P CB 0.029 31.750 31.700 0.034 0.000 0.772 67 A N -0.152 122.659 122.820 -0.015 0.000 1.902 67 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 67 A C 2.401 179.971 177.584 -0.023 0.000 1.181 67 A CA 1.852 53.868 52.037 -0.035 0.000 0.623 67 A CB -1.030 17.931 19.000 -0.065 0.000 0.818 67 A HN 0.013 nan 8.150 nan 0.000 0.443 68 R N 0.086 120.579 120.500 -0.010 0.000 2.115 68 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 68 R C 2.149 178.431 176.300 -0.031 0.000 1.111 68 R CA 1.912 58.007 56.100 -0.008 0.000 0.976 68 R CB -0.560 29.741 30.300 0.003 0.000 0.870 68 R HN 0.718 nan 8.270 nan 0.000 0.445 69 Q N -0.811 118.947 119.800 -0.069 0.000 2.083 69 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 69 Q C 2.126 178.126 176.000 -0.001 0.000 0.969 69 Q CA 1.452 57.185 55.803 -0.118 0.000 0.838 69 Q CB -0.201 28.294 28.738 -0.405 0.000 0.900 69 Q HN 0.415 nan 8.270 nan 0.000 0.436 70 A N 1.534 124.382 122.820 0.046 0.000 1.883 70 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 70 A C 2.349 179.952 177.584 0.031 0.000 1.186 70 A CA 1.828 53.907 52.037 0.071 0.000 0.624 70 A CB -1.005 18.018 19.000 0.038 0.000 0.822 70 A HN 0.403 nan 8.150 nan 0.000 0.444 71 A N -0.781 122.042 122.820 0.006 0.000 1.865 71 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 71 A C 2.260 179.849 177.584 0.008 0.000 1.191 71 A CA 2.219 54.256 52.037 0.000 0.000 0.623 71 A CB -0.562 18.435 19.000 -0.005 0.000 0.826 71 A HN 0.454 nan 8.150 nan 0.000 0.444 72 M N -0.718 118.886 119.600 0.007 0.000 2.067 72 M HA -0.149 4.330 4.480 -0.000 0.000 0.260 72 M C 2.212 178.521 176.300 0.015 0.000 1.069 72 M CA 2.163 57.468 55.300 0.007 0.000 1.117 72 M CB -1.093 31.506 32.600 -0.002 0.000 1.334 72 M HN 0.557 nan 8.290 nan 0.000 0.407 73 K N 0.186 120.604 120.400 0.029 0.000 2.209 73 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 73 K C 1.738 178.356 176.600 0.030 0.000 1.048 73 K CA 1.307 57.618 56.287 0.040 0.000 0.940 73 K CB -0.036 32.512 32.500 0.080 0.000 0.729 73 K HN 0.270 nan 8.250 nan 0.000 0.451 74 A N 0.056 122.892 122.820 0.027 0.000 2.172 74 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 74 A C 1.479 179.070 177.584 0.011 0.000 1.154 74 A CA 1.134 53.182 52.037 0.018 0.000 0.701 74 A CB -0.581 18.427 19.000 0.014 0.000 0.789 74 A HN 0.579 nan 8.150 nan 0.000 0.465 75 G N -1.973 106.833 108.800 0.010 0.000 2.157 75 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.239 75 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.239 75 G C 0.187 175.090 174.900 0.006 0.000 0.982 75 G CA 0.057 45.161 45.100 0.007 0.000 0.650 75 G HN 0.810 nan 8.290 nan 0.000 0.527 76 V N 3.319 123.236 119.914 0.006 0.000 2.585 76 V HA 0.339 4.459 4.120 -0.000 0.000 0.296 76 V C -0.500 175.598 176.094 0.007 0.000 1.035 76 V CA -0.573 61.730 62.300 0.005 0.000 1.084 76 V CB 0.911 32.736 31.823 0.003 0.000 0.953 76 V HN 0.330 nan 8.190 nan 0.000 0.483 77 P HA 0.085 nan 4.420 nan 0.000 0.274 77 P C 0.473 177.778 177.300 0.009 0.000 1.256 77 P CA -0.425 62.679 63.100 0.007 0.000 0.795 77 P CB 0.569 32.273 31.700 0.007 0.000 1.038 78 Q N 0.080 119.885 119.800 0.007 0.000 2.226 78 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 78 Q C 1.149 177.156 176.000 0.011 0.000 0.975 78 Q CA 1.626 57.434 55.803 0.008 0.000 0.866 78 Q CB -0.536 28.205 28.738 0.005 0.000 0.915 78 Q HN 0.376 nan 8.270 nan 0.000 0.440 79 E N 1.799 122.005 120.200 0.011 0.000 2.150 79 E HA 0.029 4.378 4.350 -0.000 0.000 0.193 79 E C 0.769 177.380 176.600 0.018 0.000 0.985 79 E CA 0.871 57.279 56.400 0.012 0.000 0.814 79 E CB -0.135 29.571 29.700 0.011 0.000 0.752 79 E HN 0.528 nan 8.360 nan 0.000 0.466 80 A N 0.867 123.699 122.820 0.020 0.000 2.346 80 A HA 0.348 4.668 4.320 -0.000 0.000 0.255 80 A C 0.598 178.205 177.584 0.039 0.000 1.113 80 A CA 0.198 52.252 52.037 0.028 0.000 0.798 80 A CB 0.075 19.089 19.000 0.022 0.000 1.073 80 A HN 0.198 nan 8.150 nan 0.000 0.502 81 T N -2.451 112.139 114.554 0.060 0.000 2.940 81 T HA 0.812 5.162 4.350 -0.000 0.000 0.288 81 T C -0.463 174.305 174.700 0.113 0.000 1.045 81 T CA -0.101 62.056 62.100 0.095 0.000 1.018 81 T CB 1.799 70.744 68.868 0.128 0.000 1.151 81 T HN 2.040 nan 8.240 nan 0.000 0.529 82 A N 1.314 124.232 122.820 0.163 0.000 2.555 82 A HA 0.704 5.023 4.320 -0.000 0.000 0.297 82 A C -1.720 176.009 177.584 0.240 0.000 1.060 82 A CA -1.109 51.001 52.037 0.121 0.000 0.710 82 A CB 1.233 20.250 19.000 0.028 0.000 1.282 82 A HN 1.059 nan 8.150 nan 0.000 0.399 83 W N 1.265 122.553 121.300 -0.020 0.000 3.137 83 W HA 0.748 5.408 4.660 -0.000 0.000 0.324 83 W C -0.274 176.232 176.519 -0.022 0.000 1.253 83 W CA -0.926 56.407 57.345 -0.021 0.000 1.183 83 W CB 1.011 30.459 29.460 -0.021 0.000 1.424 83 W HN 1.234 nan 8.180 nan 0.000 0.566 84 G N 1.400 110.313 108.800 0.189 0.000 2.434 84 G HA2 0.782 4.742 3.960 -0.000 0.000 0.330 84 G HA3 0.782 4.742 3.960 -0.000 0.000 0.330 84 G C -1.152 173.862 174.900 0.191 0.000 1.155 84 G CA -1.004 44.131 45.100 0.059 0.000 0.917 84 G HN 0.568 nan 8.290 nan 0.000 0.493 85 M N -0.215 119.428 119.600 0.072 0.000 2.569 85 M HA 0.604 5.084 4.480 -0.000 0.000 0.279 85 M C -1.416 174.915 176.300 0.052 0.000 1.253 85 M CA -1.158 54.221 55.300 0.131 0.000 0.867 85 M CB 2.334 35.056 32.600 0.203 0.000 1.727 85 M HN 0.307 nan 8.290 nan 0.000 0.467 86 N N 1.120 119.858 118.700 0.064 0.000 2.540 86 N HA 0.364 5.104 4.740 -0.000 0.000 0.275 86 N C -1.727 173.813 175.510 0.050 0.000 1.053 86 N CA -0.054 53.019 53.050 0.039 0.000 0.876 86 N CB 1.691 40.196 38.487 0.029 0.000 1.284 86 N HN 0.941 nan 8.380 nan 0.000 0.518 87 Q N 5.255 125.083 119.800 0.047 0.000 2.217 87 Q HA 0.344 4.684 4.340 -0.000 0.000 0.340 87 Q C 0.241 176.278 176.000 0.061 0.000 0.893 87 Q CA -0.324 55.517 55.803 0.063 0.000 1.142 87 Q CB -0.000 28.783 28.738 0.076 0.000 1.288 87 Q HN 0.754 nan 8.270 nan 0.000 0.426 88 L N -2.158 119.092 121.223 0.044 0.000 6.593 88 L HA -0.537 3.802 4.340 -0.000 0.000 0.053 88 L C 1.459 178.357 176.870 0.048 0.000 1.816 88 L CA 1.271 56.137 54.840 0.043 0.000 1.701 88 L CB -1.643 40.455 42.059 0.065 0.000 2.696 88 L HN 0.434 nan 8.230 nan 0.000 1.037 89 C N 0.145 119.500 119.300 0.093 0.000 2.396 89 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 89 C C 2.333 177.383 174.990 0.100 0.000 1.231 89 C CA 1.056 60.153 59.018 0.132 0.000 1.775 89 C CB -1.824 26.072 27.740 0.261 0.000 2.036 89 C HN 0.886 nan 8.230 nan 0.000 0.484 90 G N 0.023 108.879 108.800 0.093 0.000 2.848 90 G HA2 0.016 3.976 3.960 -0.000 0.000 0.208 90 G HA3 0.016 3.976 3.960 -0.000 0.000 0.208 90 G C 1.517 176.444 174.900 0.046 0.000 1.152 90 G CA 0.766 45.915 45.100 0.082 0.000 0.789 90 G HN 0.562 nan 8.290 nan 0.000 0.531 91 S N 0.915 116.630 115.700 0.025 0.000 2.353 91 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 91 S C 2.586 177.164 174.600 -0.037 0.000 1.035 91 S CA 1.270 59.466 58.200 -0.006 0.000 1.025 91 S CB -0.646 62.543 63.200 -0.018 0.000 0.902 91 S HN 0.488 nan 8.310 nan 0.000 0.440 92 G N 1.227 110.006 108.800 -0.036 0.000 2.442 92 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 92 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 92 G C 1.380 176.251 174.900 -0.049 0.000 1.141 92 G CA 0.961 46.030 45.100 -0.051 0.000 0.763 92 G HN 0.399 nan 8.290 nan 0.000 0.554 93 L N -0.070 121.140 121.223 -0.021 0.000 2.162 93 L HA 0.350 4.690 4.340 -0.000 0.000 0.205 93 L C 2.563 179.390 176.870 -0.072 0.000 1.086 93 L CA 1.176 56.004 54.840 -0.021 0.000 0.778 93 L CB -0.319 41.759 42.059 0.031 0.000 0.928 93 L HN 0.141 nan 8.230 nan 0.000 0.446 94 R N 0.129 120.586 120.500 -0.071 0.000 2.189 94 R HA 0.023 4.363 4.340 -0.000 0.000 0.223 94 R C 2.052 178.238 176.300 -0.191 0.000 1.092 94 R CA 1.271 57.284 56.100 -0.146 0.000 0.989 94 R CB -0.634 29.632 30.300 -0.057 0.000 0.876 94 R HN 0.434 nan 8.270 nan 0.000 0.457 95 A N -0.379 122.344 122.820 -0.162 0.000 1.902 95 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 95 A C 2.153 179.614 177.584 -0.206 0.000 1.181 95 A CA 1.763 53.672 52.037 -0.213 0.000 0.623 95 A CB -0.534 18.333 19.000 -0.221 0.000 0.818 95 A HN 0.171 nan 8.150 nan 0.000 0.443 96 V N -0.383 119.425 119.914 -0.175 0.000 2.453 96 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 96 V C 2.971 178.938 176.094 -0.213 0.000 1.048 96 V CA 1.702 63.909 62.300 -0.155 0.000 1.049 96 V CB -1.206 30.555 31.823 -0.103 0.000 0.672 96 V HN 0.594 nan 8.190 nan 0.000 0.457 97 A N 0.020 122.635 122.820 -0.343 0.000 1.898 97 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 97 A C 2.218 179.494 177.584 -0.514 0.000 1.181 97 A CA 1.518 53.184 52.037 -0.618 0.000 0.620 97 A CB -0.499 17.738 19.000 -1.272 0.000 0.819 97 A HN 0.478 nan 8.150 nan 0.000 0.442 98 L N -0.570 120.426 121.223 -0.377 0.000 2.046 98 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 98 L C 2.828 179.661 176.870 -0.062 0.000 1.077 98 L CA 1.168 55.917 54.840 -0.152 0.000 0.747 98 L CB -0.782 41.276 42.059 -0.001 0.000 0.896 98 L HN 0.485 nan 8.230 nan 0.000 0.432 99 G N -0.627 108.112 108.800 -0.101 0.000 2.422 99 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 99 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 99 G C 1.617 176.485 174.900 -0.052 0.000 1.146 99 G CA 0.651 45.712 45.100 -0.065 0.000 0.769 99 G HN 0.198 nan 8.290 nan 0.000 0.547 100 M N 0.241 119.787 119.600 -0.091 0.000 2.117 100 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 100 M C 2.562 178.846 176.300 -0.027 0.000 1.065 100 M CA 1.653 56.915 55.300 -0.063 0.000 1.114 100 M CB -0.500 32.043 32.600 -0.094 0.000 1.361 100 M HN 0.319 nan 8.290 nan 0.000 0.408 101 Q N -0.240 119.538 119.800 -0.038 0.000 2.124 101 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 101 Q C 2.038 178.056 176.000 0.030 0.000 0.977 101 Q CA 1.474 57.286 55.803 0.015 0.000 0.850 101 Q CB -0.133 28.618 28.738 0.021 0.000 0.901 101 Q HN 0.548 nan 8.270 nan 0.000 0.429 102 Q N 0.510 120.331 119.800 0.034 0.000 2.030 102 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 102 Q C 2.114 178.133 176.000 0.032 0.000 0.986 102 Q CA 1.456 57.286 55.803 0.046 0.000 0.843 102 Q CB -0.438 28.341 28.738 0.068 0.000 0.904 102 Q HN 0.468 nan 8.270 nan 0.000 0.420 103 I N 0.610 121.194 120.570 0.022 0.000 2.252 103 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 103 I C 2.323 178.452 176.117 0.021 0.000 1.102 103 I CA 1.047 62.358 61.300 0.018 0.000 1.385 103 I CB -0.471 37.535 38.000 0.011 0.000 1.064 103 I HN 0.082 nan 8.210 nan 0.000 0.414 104 A N 0.672 123.506 122.820 0.024 0.000 1.933 104 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 104 A C 2.325 179.927 177.584 0.030 0.000 1.175 104 A CA 2.348 54.403 52.037 0.030 0.000 0.628 104 A CB -1.146 17.879 19.000 0.041 0.000 0.814 104 A HN 0.534 nan 8.150 nan 0.000 0.444 105 T N -4.133 110.439 114.554 0.030 0.000 3.129 105 T HA 0.396 4.746 4.350 -0.000 0.000 0.251 105 T C 1.219 175.931 174.700 0.021 0.000 1.117 105 T CA 0.970 63.086 62.100 0.027 0.000 1.034 105 T CB -0.151 68.734 68.868 0.029 0.000 0.968 105 T HN 1.748 nan 8.240 nan 0.000 0.526 106 G N 1.642 110.454 108.800 0.020 0.000 2.225 106 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.264 106 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.264 106 G C 0.160 175.070 174.900 0.017 0.000 1.060 106 G CA 0.174 45.285 45.100 0.017 0.000 0.833 106 G HN 0.547 nan 8.290 nan 0.000 0.498 107 D N -0.283 120.130 120.400 0.020 0.000 2.398 107 D HA 0.496 5.136 4.640 -0.000 0.000 0.210 107 D C 1.100 177.416 176.300 0.026 0.000 1.094 107 D CA 1.135 55.148 54.000 0.021 0.000 0.839 107 D CB 0.887 41.700 40.800 0.022 0.000 0.963 107 D HN 1.108 nan 8.370 nan 0.000 0.506 108 A N -0.684 122.151 122.820 0.026 0.000 2.586 108 A HA 0.504 4.824 4.320 -0.000 0.000 0.291 108 A C 0.114 177.710 177.584 0.019 0.000 1.062 108 A CA -0.394 51.658 52.037 0.026 0.000 0.666 108 A CB 1.047 20.069 19.000 0.036 0.000 1.281 108 A HN -0.133 nan 8.150 nan 0.000 0.421 109 S N -0.442 115.268 115.700 0.016 0.000 2.527 109 S HA 0.427 4.897 4.470 -0.000 0.000 0.227 109 S C 0.308 174.913 174.600 0.009 0.000 1.059 109 S CA 0.598 58.805 58.200 0.012 0.000 0.919 109 S CB 0.033 63.239 63.200 0.011 0.000 0.805 109 S HN 0.531 nan 8.310 nan 0.000 0.500 110 I N 2.020 122.595 120.570 0.009 0.000 2.656 110 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 110 I C -1.652 174.466 176.117 0.002 0.000 1.144 110 I CA -0.585 60.717 61.300 0.004 0.000 1.038 110 I CB 2.319 40.321 38.000 0.004 0.000 1.244 110 I HN 0.011 nan 8.210 nan 0.000 0.420 111 I N 6.232 126.798 120.570 -0.008 0.000 2.569 111 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 111 I C -0.447 175.648 176.117 -0.037 0.000 1.088 111 I CA -0.717 60.571 61.300 -0.020 0.000 1.047 111 I CB 2.266 40.252 38.000 -0.023 0.000 1.237 111 I HN 0.111 nan 8.210 nan 0.000 0.421 112 V N 5.680 125.564 119.914 -0.051 0.000 2.277 112 V HA 0.616 4.736 4.120 -0.000 0.000 0.269 112 V C 0.532 176.564 176.094 -0.102 0.000 1.036 112 V CA -0.397 61.867 62.300 -0.060 0.000 0.821 112 V CB 0.972 32.767 31.823 -0.046 0.000 1.052 112 V HN 0.835 nan 8.190 nan 0.000 0.462 113 A N 3.583 126.340 122.820 -0.105 0.000 2.337 113 A HA 1.055 5.375 4.320 -0.000 0.000 0.331 113 A C 0.434 177.947 177.584 -0.119 0.000 1.137 113 A CA 0.183 52.130 52.037 -0.149 0.000 0.807 113 A CB 1.849 20.754 19.000 -0.158 0.000 1.250 113 A HN 1.238 nan 8.150 nan 0.000 0.468 114 G N -0.858 107.857 108.800 -0.142 0.000 2.404 114 G HA2 0.597 4.557 3.960 -0.000 0.000 0.253 114 G HA3 0.597 4.557 3.960 -0.000 0.000 0.253 114 G C -0.331 174.497 174.900 -0.120 0.000 1.253 114 G CA 0.364 45.401 45.100 -0.105 0.000 0.917 114 G HN 1.941 nan 8.290 nan 0.000 0.480 115 G N -0.876 107.866 108.800 -0.097 0.000 2.692 115 G HA2 0.812 4.772 3.960 -0.000 0.000 0.291 115 G HA3 0.812 4.772 3.960 -0.000 0.000 0.291 115 G C -0.719 174.122 174.900 -0.098 0.000 1.423 115 G CA 0.029 45.069 45.100 -0.100 0.000 0.843 115 G HN 1.576 nan 8.290 nan 0.000 0.486 116 M N -0.506 119.035 119.600 -0.099 0.000 2.470 116 M HA 0.894 5.373 4.480 -0.000 0.000 0.285 116 M C -1.651 174.590 176.300 -0.098 0.000 1.213 116 M CA -0.949 54.286 55.300 -0.109 0.000 0.901 116 M CB 2.875 35.410 32.600 -0.108 0.000 1.718 116 M HN 0.410 nan 8.290 nan 0.000 0.469 117 E N 0.866 121.001 120.200 -0.108 0.000 2.311 117 E HA 0.505 4.855 4.350 -0.000 0.000 0.281 117 E C -1.917 174.638 176.600 -0.074 0.000 0.905 117 E CA -0.154 56.196 56.400 -0.084 0.000 0.778 117 E CB 2.475 32.118 29.700 -0.095 0.000 1.240 117 E HN 0.700 nan 8.360 nan 0.000 0.410 118 S N 5.097 120.769 115.700 -0.047 0.000 2.577 118 S HA 0.312 4.782 4.470 -0.000 0.000 0.294 118 S C 0.615 175.234 174.600 0.031 0.000 1.161 118 S CA -0.376 57.814 58.200 -0.017 0.000 1.143 118 S CB 0.167 63.345 63.200 -0.037 0.000 0.991 118 S HN 0.700 nan 8.310 nan 0.000 0.475 119 M N 2.364 122.011 119.600 0.078 0.000 2.288 119 M HA -0.005 4.475 4.480 -0.000 0.000 0.266 119 M C 2.164 178.638 176.300 0.291 0.000 1.072 119 M CA 0.830 56.232 55.300 0.169 0.000 1.132 119 M CB -0.339 32.369 32.600 0.181 0.000 1.386 119 M HN 0.555 nan 8.290 nan 0.000 0.432 120 S N 0.595 116.388 115.700 0.156 0.000 2.370 120 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 120 S C 1.719 176.298 174.600 -0.036 0.000 1.033 120 S CA 1.136 59.269 58.200 -0.112 0.000 1.011 120 S CB -0.122 62.967 63.200 -0.185 0.000 0.852 120 S HN 0.421 nan 8.310 nan 0.000 0.457 121 M N 0.984 120.593 119.600 0.014 0.000 2.561 121 M HA 0.294 4.774 4.480 -0.000 0.000 0.238 121 M C 0.647 176.978 176.300 0.052 0.000 1.131 121 M CA -0.190 55.124 55.300 0.024 0.000 1.046 121 M CB -1.350 31.258 32.600 0.013 0.000 1.532 121 M HN 0.147 nan 8.290 nan 0.000 0.497 122 A N 3.575 126.440 122.820 0.075 0.000 2.491 122 A HA 0.363 4.683 4.320 -0.000 0.000 0.261 122 A C -1.933 175.700 177.584 0.083 0.000 1.101 122 A CA -0.818 51.260 52.037 0.068 0.000 0.772 122 A CB -0.694 18.348 19.000 0.069 0.000 1.043 122 A HN 0.160 nan 8.150 nan 0.000 0.501 123 P HA 0.295 nan 4.420 nan 0.000 0.277 123 P C -0.655 176.715 177.300 0.117 0.000 1.271 123 P CA -0.221 62.951 63.100 0.119 0.000 0.795 123 P CB 0.510 32.264 31.700 0.089 0.000 1.101 124 H N -1.503 117.603 119.070 0.060 0.000 2.472 124 H HA 0.468 5.024 4.556 0.000 0.000 0.335 124 H C 0.333 175.697 175.328 0.060 0.000 1.136 124 H CA -0.033 56.055 56.048 0.066 0.000 1.264 124 H CB 0.466 30.272 29.762 0.074 0.000 1.486 124 H HN 0.630 nan 8.280 nan 0.000 0.517 125 C N 0.617 120.003 119.300 0.143 0.000 3.285 125 C HA 1.014 5.474 4.460 -0.000 0.000 0.320 125 C C -0.840 174.203 174.990 0.089 0.000 1.411 125 C CA -0.493 58.581 59.018 0.095 0.000 1.429 125 C CB 0.888 28.657 27.740 0.048 0.000 1.812 125 C HN 1.046 nan 8.230 nan 0.000 0.454 126 A N -0.047 122.799 122.820 0.043 0.000 2.590 126 A HA 0.615 4.935 4.320 -0.000 0.000 0.296 126 A C -1.415 176.152 177.584 -0.028 0.000 1.050 126 A CA -0.252 51.778 52.037 -0.012 0.000 0.697 126 A CB 0.459 19.405 19.000 -0.089 0.000 1.277 126 A HN 1.382 nan 8.150 nan 0.000 0.411 127 H N 2.770 121.759 119.070 -0.135 0.000 2.705 127 H HA 0.568 5.124 4.556 -0.000 0.000 0.291 127 H C -0.798 174.420 175.328 -0.184 0.000 1.085 127 H CA -0.170 55.804 56.048 -0.123 0.000 1.357 127 H CB 0.557 30.267 29.762 -0.085 0.000 1.419 127 H HN 0.508 nan 8.280 nan 0.000 0.462 128 L N 5.608 126.573 121.223 -0.431 0.000 3.267 128 L HA 0.250 4.590 4.340 -0.000 0.000 0.289 128 L C 1.926 178.586 176.870 -0.350 0.000 1.260 128 L CA -0.174 54.416 54.840 -0.416 0.000 1.034 128 L CB 0.304 42.170 42.059 -0.321 0.000 1.413 128 L HN 0.547 nan 8.230 nan 0.000 0.594 129 R N 0.585 120.798 120.500 -0.479 0.000 2.073 129 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 129 R C 2.239 178.414 176.300 -0.209 0.000 1.120 129 R CA 1.388 57.331 56.100 -0.262 0.000 0.967 129 R CB -0.264 29.945 30.300 -0.152 0.000 0.862 129 R HN 0.406 nan 8.270 nan 0.000 0.436 130 G N 0.492 109.127 108.800 -0.276 0.000 2.443 130 G HA2 0.091 4.051 3.960 -0.000 0.000 0.219 130 G HA3 0.091 4.051 3.960 -0.000 0.000 0.219 130 G C 0.502 175.338 174.900 -0.107 0.000 1.131 130 G CA 0.586 45.601 45.100 -0.143 0.000 0.775 130 G HN 0.603 nan 8.290 nan 0.000 0.547 131 G N -1.705 107.013 108.800 -0.137 0.000 2.879 131 G HA2 0.034 3.994 3.960 -0.000 0.000 0.686 131 G HA3 0.034 3.994 3.960 -0.000 0.000 0.686 131 G C -0.594 174.270 174.900 -0.060 0.000 1.115 131 G CA -0.450 44.600 45.100 -0.082 0.000 0.770 131 G HN 0.792 nan 8.290 nan 0.000 0.601 132 V N 4.730 124.634 119.914 -0.017 0.000 2.304 132 V HA 0.205 4.325 4.120 -0.000 0.000 0.262 132 V C 1.589 177.718 176.094 0.058 0.000 1.061 132 V CA -0.348 61.983 62.300 0.050 0.000 0.872 132 V CB 1.074 33.012 31.823 0.191 0.000 1.077 132 V HN 0.775 nan 8.190 nan 0.000 0.480 133 K N 2.979 123.400 120.400 0.034 0.000 2.063 133 K HA 0.026 4.346 4.320 -0.000 0.000 0.208 133 K C 0.506 177.128 176.600 0.037 0.000 1.048 133 K CA 1.444 57.748 56.287 0.028 0.000 0.928 133 K CB 0.158 32.669 32.500 0.018 0.000 0.713 133 K HN 0.579 nan 8.250 nan 0.000 0.442 134 M N -1.488 118.139 119.600 0.045 0.000 2.373 134 M HA 0.370 4.850 4.480 -0.000 0.000 0.290 134 M C -1.306 175.024 176.300 0.050 0.000 1.143 134 M CA 0.122 55.446 55.300 0.040 0.000 0.949 134 M CB 2.306 34.922 32.600 0.027 0.000 1.756 134 M HN 0.386 nan 8.290 nan 0.000 0.494 135 G N 2.742 111.566 108.800 0.040 0.000 2.479 135 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 135 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 135 G C -1.938 172.976 174.900 0.024 0.000 1.295 135 G CA -0.899 44.222 45.100 0.034 0.000 0.922 135 G HN 0.677 nan 8.290 nan 0.000 0.582 136 D N 0.179 120.579 120.400 0.000 0.000 2.302 136 D HA 0.636 5.276 4.640 -0.000 0.000 0.248 136 D C 0.518 176.842 176.300 0.039 0.000 1.094 136 D CA 0.486 54.451 54.000 -0.058 0.000 0.897 136 D CB 0.913 41.679 40.800 -0.055 0.000 1.200 136 D HN 0.584 nan 8.370 nan 0.000 0.429 137 F N -1.380 118.581 119.950 0.018 0.000 2.639 137 F HA 0.615 5.142 4.527 0.001 0.000 0.339 137 F C -0.336 175.483 175.800 0.031 0.000 1.071 137 F CA -1.291 56.723 58.000 0.023 0.000 0.994 137 F CB 1.116 40.127 39.000 0.019 0.000 1.341 137 F HN -0.145 nan 8.300 nan 0.000 0.498 138 K N 1.939 122.600 120.400 0.436 0.000 2.235 138 K HA 0.412 4.732 4.320 -0.000 0.000 0.266 138 K C -0.969 175.841 176.600 0.350 0.000 0.980 138 K CA -0.859 55.596 56.287 0.281 0.000 0.849 138 K CB 1.672 34.277 32.500 0.174 0.000 1.098 138 K HN 0.546 nan 8.250 nan 0.000 0.445 139 M N 4.530 124.306 119.600 0.293 0.000 2.105 139 M HA 0.265 4.745 4.480 -0.000 0.000 0.350 139 M C -0.112 176.335 176.300 0.247 0.000 1.308 139 M CA -0.567 54.901 55.300 0.281 0.000 1.108 139 M CB 0.285 33.045 32.600 0.267 0.000 1.622 139 M HN 0.359 nan 8.290 nan 0.000 0.468 140 I N 2.353 123.021 120.570 0.163 0.000 2.532 140 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 140 I C 0.486 176.560 176.117 -0.071 0.000 1.014 140 I CA -0.313 61.028 61.300 0.068 0.000 1.340 140 I CB 0.895 38.915 38.000 0.032 0.000 1.422 140 I HN 0.480 nan 8.210 nan 0.000 0.528 141 D N 3.852 124.136 120.400 -0.195 0.000 2.468 141 D HA 0.069 4.709 4.640 -0.000 0.000 0.218 141 D C 1.407 177.581 176.300 -0.210 0.000 1.155 141 D CA -0.188 53.538 54.000 -0.456 0.000 0.924 141 D CB 0.754 41.348 40.800 -0.344 0.000 1.029 141 D HN 0.671 nan 8.370 nan 0.000 0.515 142 T N 1.011 115.466 114.554 -0.166 0.000 2.869 142 T HA -0.265 4.085 4.350 -0.000 0.000 0.270 142 T C 1.886 176.550 174.700 -0.061 0.000 1.082 142 T CA 0.931 62.984 62.100 -0.078 0.000 1.123 142 T CB -0.206 68.637 68.868 -0.042 0.000 0.856 142 T HN 0.464 nan 8.240 nan 0.000 0.499 143 M N 0.246 119.811 119.600 -0.059 0.000 2.077 143 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 143 M C 1.834 178.103 176.300 -0.052 0.000 1.070 143 M CA 1.693 56.975 55.300 -0.030 0.000 1.125 143 M CB -0.145 32.464 32.600 0.014 0.000 1.339 143 M HN 0.164 nan 8.290 nan 0.000 0.409 144 I N 0.621 121.157 120.570 -0.056 0.000 2.163 144 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 144 I C 2.375 178.440 176.117 -0.087 0.000 1.081 144 I CA 1.432 62.694 61.300 -0.062 0.000 1.353 144 I CB -1.657 36.342 38.000 -0.001 0.000 1.054 144 I HN 0.306 nan 8.210 nan 0.000 0.407 145 K N 1.585 121.944 120.400 -0.068 0.000 1.973 145 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 145 K C 1.556 178.108 176.600 -0.081 0.000 1.047 145 K CA 1.886 58.132 56.287 -0.069 0.000 0.937 145 K CB -0.254 32.213 32.500 -0.056 0.000 0.721 145 K HN 0.190 nan 8.250 nan 0.000 0.440 146 D N -1.552 118.806 120.400 -0.069 0.000 2.323 146 D HA 0.056 4.696 4.640 -0.000 0.000 0.209 146 D C 1.416 177.682 176.300 -0.058 0.000 0.973 146 D CA 1.114 55.076 54.000 -0.064 0.000 0.874 146 D CB 0.523 41.294 40.800 -0.049 0.000 0.930 146 D HN 0.486 nan 8.370 nan 0.000 0.521 147 G N -0.494 108.269 108.800 -0.062 0.000 2.739 147 G HA2 0.138 4.098 3.960 -0.000 0.000 0.200 147 G HA3 0.138 4.098 3.960 -0.000 0.000 0.200 147 G C 1.323 176.186 174.900 -0.062 0.000 1.069 147 G CA -0.096 44.974 45.100 -0.051 0.000 0.768 147 G HN 0.180 nan 8.290 nan 0.000 0.565 148 L N 0.694 121.840 121.223 -0.129 0.000 2.878 148 L HA 0.275 4.615 4.340 -0.000 0.000 0.253 148 L C 0.164 176.828 176.870 -0.343 0.000 1.135 148 L CA 0.220 54.907 54.840 -0.254 0.000 0.943 148 L CB 1.024 42.829 42.059 -0.423 0.000 1.307 148 L HN -0.065 nan 8.230 nan 0.000 0.545 149 T N 0.012 114.439 114.554 -0.212 0.000 2.799 149 T HA 0.183 4.533 4.350 -0.000 0.000 0.286 149 T C -0.538 174.101 174.700 -0.102 0.000 0.973 149 T CA -0.332 61.686 62.100 -0.136 0.000 1.035 149 T CB 1.997 70.809 68.868 -0.093 0.000 0.932 149 T HN -0.064 nan 8.240 nan 0.000 0.469 150 D N 1.573 121.937 120.400 -0.059 0.000 2.390 150 D HA 0.378 5.018 4.640 -0.000 0.000 0.249 150 D C 1.001 177.157 176.300 -0.239 0.000 1.144 150 D CA -0.236 53.715 54.000 -0.081 0.000 0.880 150 D CB 0.774 41.594 40.800 0.034 0.000 1.182 150 D HN 0.538 nan 8.370 nan 0.000 0.451 151 A N 3.107 125.639 122.820 -0.480 0.000 2.119 151 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 151 A C 1.167 178.303 177.584 -0.748 0.000 1.152 151 A CA 0.776 52.399 52.037 -0.691 0.000 0.708 151 A CB -0.412 18.029 19.000 -0.931 0.000 0.805 151 A HN 0.614 nan 8.150 nan 0.000 0.460 152 F N -3.049 116.763 119.950 -0.230 0.000 2.399 152 F HA 0.191 4.718 4.527 0.000 0.000 0.282 152 F C 1.696 177.147 175.800 -0.582 0.000 1.027 152 F CA 0.504 58.252 58.000 -0.420 0.000 1.333 152 F CB -0.439 38.248 39.000 -0.522 0.000 1.132 152 F HN 0.163 nan 8.300 nan 0.000 0.590 153 Y N -0.153 120.058 120.300 -0.148 0.000 2.478 153 Y HA 0.408 4.957 4.550 -0.000 0.000 0.261 153 Y C 1.992 177.566 175.900 -0.543 0.000 1.127 153 Y CA 0.183 58.033 58.100 -0.415 0.000 1.288 153 Y CB 0.023 38.049 38.460 -0.723 0.000 1.084 153 Y HN 0.222 nan 8.280 nan 0.000 0.530 154 G N -0.429 108.184 108.800 -0.312 0.000 2.176 154 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 154 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 154 G C -0.031 174.835 174.900 -0.057 0.000 0.979 154 G CA 0.324 45.326 45.100 -0.164 0.000 0.641 154 G HN 0.395 nan 8.290 nan 0.000 0.530 155 Y N -0.636 119.722 120.300 0.096 0.000 2.458 155 Y HA 0.809 5.359 4.550 -0.000 0.000 0.322 155 Y C 0.653 176.600 175.900 0.078 0.000 1.259 155 Y CA -2.360 55.795 58.100 0.093 0.000 1.302 155 Y CB 0.092 38.602 38.460 0.083 0.000 1.314 155 Y HN 0.303 nan 8.280 nan 0.000 0.509 156 H N 1.195 120.418 119.070 0.255 0.000 2.771 156 H HA 0.087 4.643 4.556 -0.000 0.000 0.364 156 H C 1.176 176.501 175.328 -0.003 0.000 1.133 156 H CA -0.203 55.920 56.048 0.125 0.000 1.423 156 H CB 0.777 30.641 29.762 0.170 0.000 1.425 156 H HN 0.719 nan 8.280 nan 0.000 0.606 157 M N 3.044 122.735 119.600 0.152 0.000 2.255 157 M HA -0.141 4.339 4.480 -0.000 0.000 0.259 157 M C 2.294 178.346 176.300 -0.413 0.000 1.071 157 M CA 1.507 56.847 55.300 0.066 0.000 1.074 157 M CB -1.272 31.495 32.600 0.280 0.000 1.384 157 M HN 0.897 nan 8.290 nan 0.000 0.415 158 G N -0.646 107.697 108.800 -0.761 0.000 2.448 158 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 158 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 158 G C 1.499 175.738 174.900 -1.102 0.000 1.127 158 G CA 1.339 45.386 45.100 -1.754 0.000 0.766 158 G HN 0.436 nan 8.290 nan 0.000 0.552 159 T N 0.847 114.975 114.554 -0.710 0.000 2.904 159 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 159 T C 2.783 177.143 174.700 -0.567 0.000 1.059 159 T CA 1.804 63.559 62.100 -0.575 0.000 1.137 159 T CB -0.364 68.064 68.868 -0.733 0.000 0.879 159 T HN 0.567 nan 8.240 nan 0.000 0.467 160 T N 0.646 114.940 114.554 -0.433 0.000 2.951 160 T HA 0.146 4.496 4.350 -0.000 0.000 0.268 160 T C 2.246 176.743 174.700 -0.339 0.000 1.073 160 T CA 0.875 62.817 62.100 -0.264 0.000 1.134 160 T CB -0.416 68.412 68.868 -0.065 0.000 0.884 160 T HN 0.294 nan 8.240 nan 0.000 0.479 161 A N 1.625 124.086 122.820 -0.598 0.000 1.969 161 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 161 A C 2.436 179.820 177.584 -0.334 0.000 1.169 161 A CA 1.136 52.817 52.037 -0.594 0.000 0.635 161 A CB -0.447 17.841 19.000 -1.187 0.000 0.810 161 A HN 0.440 nan 8.150 nan 0.000 0.445 162 E N 0.561 120.566 120.200 -0.325 0.000 2.150 162 E HA -0.129 4.220 4.350 -0.000 0.000 0.193 162 E C 1.429 177.939 176.600 -0.150 0.000 0.985 162 E CA 0.909 57.192 56.400 -0.195 0.000 0.814 162 E CB -0.332 29.253 29.700 -0.192 0.000 0.752 162 E HN 0.587 nan 8.360 nan 0.000 0.466 163 N N 0.294 118.886 118.700 -0.180 0.000 2.270 163 N HA -0.093 4.646 4.740 -0.000 0.000 0.181 163 N C 1.936 177.425 175.510 -0.035 0.000 1.016 163 N CA 0.603 53.582 53.050 -0.118 0.000 0.870 163 N CB -0.200 38.204 38.487 -0.138 0.000 0.979 163 N HN 0.014 nan 8.380 nan 0.000 0.431 164 V N 1.053 120.951 119.914 -0.026 0.000 2.488 164 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 164 V C 2.369 178.541 176.094 0.129 0.000 1.046 164 V CA 1.440 63.795 62.300 0.092 0.000 1.053 164 V CB -0.900 30.923 31.823 -0.001 0.000 0.679 164 V HN 0.242 nan 8.190 nan 0.000 0.458 165 A N 0.364 123.196 122.820 0.020 0.000 1.877 165 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 165 A C 2.291 179.907 177.584 0.054 0.000 1.186 165 A CA 2.048 54.103 52.037 0.030 0.000 0.620 165 A CB -0.402 18.590 19.000 -0.014 0.000 0.822 165 A HN 0.538 nan 8.150 nan 0.000 0.443 166 K N -0.878 119.532 120.400 0.017 0.000 2.155 166 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 166 K C 2.354 178.954 176.600 -0.000 0.000 1.052 166 K CA 1.317 57.604 56.287 0.001 0.000 0.948 166 K CB -0.106 32.377 32.500 -0.029 0.000 0.728 166 K HN 0.636 nan 8.250 nan 0.000 0.448 167 Q N -0.498 119.310 119.800 0.014 0.000 2.083 167 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 167 Q C 0.860 176.781 176.000 -0.132 0.000 0.969 167 Q CA 1.276 57.042 55.803 -0.062 0.000 0.838 167 Q CB 0.119 28.825 28.738 -0.053 0.000 0.900 167 Q HN 0.384 nan 8.270 nan 0.000 0.436 168 W N 1.255 122.523 121.300 -0.052 0.000 3.353 168 W HA 0.180 4.840 4.660 -0.000 0.000 0.304 168 W C -0.193 176.302 176.519 -0.040 0.000 1.273 168 W CA -0.091 57.226 57.345 -0.047 0.000 1.773 168 W CB 0.375 29.803 29.460 -0.053 0.000 1.095 168 W HN 0.173 nan 8.180 nan 0.000 0.676 169 Q N 0.486 120.354 119.800 0.114 0.000 2.423 169 Q HA -0.223 4.117 4.340 -0.000 0.000 0.332 169 Q C -0.531 175.516 176.000 0.078 0.000 1.355 169 Q CA 0.517 56.359 55.803 0.064 0.000 0.947 169 Q CB -2.155 26.599 28.738 0.026 0.000 1.189 169 Q HN 0.367 nan 8.270 nan 0.000 0.418 170 L N 1.279 122.553 121.223 0.085 0.000 2.261 170 L HA 0.246 4.586 4.340 -0.000 0.000 0.289 170 L C 1.021 177.913 176.870 0.037 0.000 1.059 170 L CA -0.402 54.472 54.840 0.057 0.000 0.816 170 L CB 1.068 43.149 42.059 0.036 0.000 1.191 170 L HN 0.230 nan 8.230 nan 0.000 0.431 171 S N 1.907 117.628 115.700 0.035 0.000 2.600 171 S HA 0.152 4.621 4.470 -0.000 0.000 0.265 171 S C 1.050 175.670 174.600 0.033 0.000 1.325 171 S CA -0.656 57.562 58.200 0.031 0.000 1.002 171 S CB 1.334 64.552 63.200 0.030 0.000 0.921 171 S HN 0.674 nan 8.310 nan 0.000 0.554 172 R N 0.873 121.391 120.500 0.031 0.000 2.105 172 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 172 R C 1.102 177.427 176.300 0.043 0.000 1.135 172 R CA 2.172 58.294 56.100 0.036 0.000 0.967 172 R CB -1.104 29.214 30.300 0.030 0.000 0.861 172 R HN 0.783 nan 8.270 nan 0.000 0.442 173 D N -0.132 120.292 120.400 0.039 0.000 2.149 173 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 173 D C 1.604 177.937 176.300 0.055 0.000 0.972 173 D CA 1.255 55.280 54.000 0.042 0.000 0.835 173 D CB -0.223 40.598 40.800 0.035 0.000 0.966 173 D HN 0.489 nan 8.370 nan 0.000 0.476 174 E N 0.455 120.688 120.200 0.055 0.000 2.077 174 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 174 E C 1.849 178.505 176.600 0.094 0.000 0.989 174 E CA 0.867 57.308 56.400 0.068 0.000 0.800 174 E CB 0.136 29.866 29.700 0.051 0.000 0.746 174 E HN 0.312 nan 8.360 nan 0.000 0.452 175 Q N 0.151 119.997 119.800 0.076 0.000 2.079 175 Q HA -0.158 4.181 4.340 -0.000 0.000 0.200 175 Q C 1.840 177.930 176.000 0.150 0.000 0.974 175 Q CA 1.454 57.314 55.803 0.095 0.000 0.840 175 Q CB 0.032 28.810 28.738 0.066 0.000 0.898 175 Q HN 0.279 nan 8.270 nan 0.000 0.430 176 D N 0.701 121.166 120.400 0.108 0.000 2.097 176 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 176 D C 1.805 178.164 176.300 0.098 0.000 0.989 176 D CA 1.389 55.446 54.000 0.094 0.000 0.827 176 D CB -0.316 40.520 40.800 0.061 0.000 0.966 176 D HN 0.255 nan 8.370 nan 0.000 0.456 177 A N 0.480 123.361 122.820 0.101 0.000 1.883 177 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 177 A C 2.165 179.815 177.584 0.109 0.000 1.186 177 A CA 1.329 53.419 52.037 0.088 0.000 0.624 177 A CB -1.163 17.888 19.000 0.086 0.000 0.822 177 A HN 0.281 nan 8.150 nan 0.000 0.444 178 F N 0.818 120.781 119.950 0.020 0.000 2.171 178 F HA -0.058 4.468 4.527 -0.000 0.000 0.300 178 F C 2.470 178.280 175.800 0.018 0.000 1.090 178 F CA 1.097 59.110 58.000 0.022 0.000 1.293 178 F CB -0.275 38.741 39.000 0.027 0.000 1.013 178 F HN 0.257 nan 8.300 nan 0.000 0.486 179 A N -0.312 122.636 122.820 0.214 0.000 1.873 179 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 179 A C 2.283 179.859 177.584 -0.013 0.000 1.186 179 A CA 1.920 54.025 52.037 0.113 0.000 0.616 179 A CB -1.326 17.749 19.000 0.124 0.000 0.823 179 A HN 0.235 nan 8.150 nan 0.000 0.442 180 V N -0.108 119.799 119.914 -0.011 0.000 2.427 180 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 180 V C 3.031 179.076 176.094 -0.083 0.000 1.051 180 V CA 1.816 64.092 62.300 -0.039 0.000 1.048 180 V CB -1.180 30.632 31.823 -0.018 0.000 0.666 180 V HN 0.609 nan 8.190 nan 0.000 0.456 181 A N -0.770 121.979 122.820 -0.118 0.000 1.933 181 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 181 A C 2.551 180.006 177.584 -0.216 0.000 1.175 181 A CA 2.191 54.129 52.037 -0.166 0.000 0.628 181 A CB -0.711 18.170 19.000 -0.199 0.000 0.814 181 A HN 0.473 nan 8.150 nan 0.000 0.444 182 S N -1.090 114.434 115.700 -0.293 0.000 2.368 182 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 182 S C 2.215 176.743 174.600 -0.120 0.000 1.029 182 S CA 1.474 59.532 58.200 -0.237 0.000 0.988 182 S CB -0.351 62.703 63.200 -0.243 0.000 0.838 182 S HN 0.597 nan 8.310 nan 0.000 0.462 183 Q N 1.239 120.975 119.800 -0.106 0.000 2.050 183 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 183 Q C 2.003 177.945 176.000 -0.097 0.000 0.980 183 Q CA 1.564 57.311 55.803 -0.094 0.000 0.840 183 Q CB -0.855 27.828 28.738 -0.092 0.000 0.898 183 Q HN 0.709 nan 8.270 nan 0.000 0.424 184 N N 0.502 119.147 118.700 -0.092 0.000 2.106 184 N HA -0.122 4.617 4.740 -0.000 0.000 0.188 184 N C 1.803 177.265 175.510 -0.080 0.000 1.029 184 N CA 0.719 53.719 53.050 -0.083 0.000 0.848 184 N CB -0.010 38.435 38.487 -0.070 0.000 1.007 184 N HN 0.182 nan 8.380 nan 0.000 0.423 185 K N 0.889 121.239 120.400 -0.082 0.000 2.063 185 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 185 K C 2.151 178.723 176.600 -0.046 0.000 1.048 185 K CA 1.212 57.455 56.287 -0.073 0.000 0.928 185 K CB -0.105 32.346 32.500 -0.082 0.000 0.713 185 K HN 0.159 nan 8.250 nan 0.000 0.442 186 A N 1.304 124.121 122.820 -0.004 0.000 1.929 186 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 186 A C 2.025 179.656 177.584 0.079 0.000 1.176 186 A CA 1.391 53.499 52.037 0.119 0.000 0.628 186 A CB -0.330 18.739 19.000 0.116 0.000 0.816 186 A HN 0.395 nan 8.150 nan 0.000 0.444 187 E N 0.039 120.197 120.200 -0.070 0.000 2.106 187 E HA -0.105 4.244 4.350 -0.000 0.000 0.192 187 E C 2.103 178.649 176.600 -0.089 0.000 0.984 187 E CA 0.955 57.256 56.400 -0.165 0.000 0.806 187 E CB -0.229 29.315 29.700 -0.260 0.000 0.750 187 E HN 0.524 nan 8.360 nan 0.000 0.458 188 A N 1.328 124.099 122.820 -0.082 0.000 1.877 188 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 188 A C 2.421 179.934 177.584 -0.119 0.000 1.186 188 A CA 1.782 53.769 52.037 -0.082 0.000 0.620 188 A CB -0.816 18.136 19.000 -0.079 0.000 0.822 188 A HN 0.407 nan 8.150 nan 0.000 0.443 189 A N -0.902 121.806 122.820 -0.187 0.000 1.972 189 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 189 A C 2.186 179.540 177.584 -0.383 0.000 1.169 189 A CA 1.846 53.645 52.037 -0.396 0.000 0.635 189 A CB -0.525 18.048 19.000 -0.712 0.000 0.810 189 A HN 0.691 nan 8.150 nan 0.000 0.446 190 Q N -0.222 119.516 119.800 -0.102 0.000 2.016 190 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 190 Q C 2.002 178.034 176.000 0.053 0.000 0.978 190 Q CA 1.657 57.539 55.803 0.132 0.000 0.833 190 Q CB -0.144 28.736 28.738 0.237 0.000 0.895 190 Q HN 0.623 nan 8.270 nan 0.000 0.427 191 K N 0.258 120.673 120.400 0.025 0.000 2.103 191 K HA -0.155 4.164 4.320 -0.000 0.000 0.207 191 K C 1.479 178.074 176.600 -0.009 0.000 1.048 191 K CA 1.426 57.728 56.287 0.024 0.000 0.930 191 K CB -0.031 32.481 32.500 0.020 0.000 0.716 191 K HN 0.288 nan 8.250 nan 0.000 0.444 192 D N -0.620 119.750 120.400 -0.049 0.000 2.371 192 D HA -0.019 4.621 4.640 -0.000 0.000 0.221 192 D C 1.027 177.290 176.300 -0.063 0.000 0.986 192 D CA 0.956 54.919 54.000 -0.061 0.000 0.899 192 D CB 0.197 40.943 40.800 -0.090 0.000 0.902 192 D HN 0.447 nan 8.370 nan 0.000 0.530 193 G N 0.935 109.701 108.800 -0.058 0.000 2.136 193 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.242 193 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.242 193 G C 1.160 176.011 174.900 -0.080 0.000 0.989 193 G CA 0.165 45.243 45.100 -0.037 0.000 0.682 193 G HN 0.331 nan 8.290 nan 0.000 0.522 194 R N -1.068 119.315 120.500 -0.195 0.000 2.237 194 R HA 0.109 4.449 4.340 -0.000 0.000 0.219 194 R C 1.460 177.604 176.300 -0.259 0.000 1.080 194 R CA 1.061 57.004 56.100 -0.262 0.000 0.995 194 R CB -0.200 29.871 30.300 -0.381 0.000 0.875 194 R HN 0.444 nan 8.270 nan 0.000 0.462 195 F N 0.462 120.388 119.950 -0.040 0.000 2.765 195 F HA 0.133 4.660 4.527 -0.000 0.000 0.302 195 F C 2.075 177.815 175.800 -0.099 0.000 1.111 195 F CA 0.020 57.982 58.000 -0.064 0.000 1.359 195 F CB -0.108 38.870 39.000 -0.036 0.000 1.097 195 F HN -0.139 nan 8.300 nan 0.000 0.577 196 K N 0.673 121.107 120.400 0.056 0.000 2.026 196 K HA -0.164 4.155 4.320 -0.000 0.000 0.208 196 K C 1.540 178.089 176.600 -0.084 0.000 1.048 196 K CA 1.835 58.124 56.287 0.003 0.000 0.929 196 K CB -0.080 32.420 32.500 0.000 0.000 0.713 196 K HN 0.040 nan 8.250 nan 0.000 0.439 197 D N 0.975 121.284 120.400 -0.152 0.000 2.108 197 D HA -0.229 4.411 4.640 -0.000 0.000 0.190 197 D C 1.916 177.821 176.300 -0.659 0.000 0.995 197 D CA 1.942 55.751 54.000 -0.317 0.000 0.834 197 D CB -0.360 40.281 40.800 -0.265 0.000 0.967 197 D HN 0.563 nan 8.370 nan 0.000 0.446 198 E N 0.818 120.484 120.200 -0.890 0.000 2.077 198 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 198 E C 1.015 177.432 176.600 -0.305 0.000 0.989 198 E CA 0.444 56.333 56.400 -0.852 0.000 0.800 198 E CB -0.251 29.173 29.700 -0.460 0.000 0.746 198 E HN 0.263 nan 8.360 nan 0.000 0.452 199 I N 2.507 122.980 120.570 -0.162 0.000 2.618 199 I HA 0.003 4.173 4.170 -0.000 0.000 0.284 199 I C -0.123 175.968 176.117 -0.043 0.000 1.146 199 I CA -0.205 61.058 61.300 -0.061 0.000 1.425 199 I CB 1.297 39.293 38.000 -0.008 0.000 1.383 199 I HN 0.015 nan 8.210 nan 0.000 0.562 200 V N 9.478 129.389 119.914 -0.004 0.000 2.398 200 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 200 V C -2.112 174.026 176.094 0.073 0.000 1.026 200 V CA -2.075 60.240 62.300 0.025 0.000 0.868 200 V CB 1.859 33.700 31.823 0.030 0.000 0.982 200 V HN 0.535 nan 8.190 nan 0.000 0.443 201 P HA 0.128 nan 4.420 nan 0.000 0.267 201 P C -1.338 176.059 177.300 0.162 0.000 1.200 201 P CA 0.300 63.464 63.100 0.108 0.000 0.772 201 P CB 0.159 31.893 31.700 0.058 0.000 0.855 202 F N 3.712 123.693 119.950 0.052 0.000 2.477 202 F HA 0.393 4.920 4.527 -0.000 0.000 0.335 202 F C -0.624 175.212 175.800 0.059 0.000 1.130 202 F CA -1.158 56.855 58.000 0.022 0.000 0.948 202 F CB 0.803 39.783 39.000 -0.033 0.000 1.154 202 F HN 0.060 nan 8.300 nan 0.000 0.439 203 I N 7.587 127.793 120.570 -0.606 0.000 2.347 203 I HA 0.121 4.291 4.170 -0.000 0.000 0.294 203 I C -0.070 175.716 176.117 -0.552 0.000 1.090 203 I CA -0.479 60.576 61.300 -0.409 0.000 1.314 203 I CB 0.486 38.304 38.000 -0.303 0.000 1.423 203 I HN 0.233 nan 8.210 nan 0.000 0.503 204 V N 8.030 127.873 119.914 -0.119 0.000 2.403 204 V HA 0.030 4.150 4.120 -0.000 0.000 0.265 204 V C 0.945 177.025 176.094 -0.023 0.000 1.034 204 V CA -0.582 61.752 62.300 0.058 0.000 1.036 204 V CB -0.295 31.671 31.823 0.238 0.000 1.032 204 V HN 0.517 nan 8.190 nan 0.000 0.478 205 K N 4.970 125.334 120.400 -0.060 0.000 2.382 205 K HA 0.251 4.571 4.320 -0.000 0.000 0.286 205 K C 0.639 177.236 176.600 -0.006 0.000 1.062 205 K CA 0.202 56.460 56.287 -0.048 0.000 1.000 205 K CB 1.004 33.471 32.500 -0.056 0.000 0.954 205 K HN 0.785 nan 8.250 nan 0.000 0.470 206 G N 2.156 110.952 108.800 -0.006 0.000 2.782 206 G HA2 0.283 4.243 3.960 -0.000 0.000 0.201 206 G HA3 0.283 4.243 3.960 -0.000 0.000 0.201 206 G C 0.700 175.599 174.900 -0.001 0.000 1.374 206 G CA -0.280 44.822 45.100 0.004 0.000 1.039 206 G HN 0.517 nan 8.290 nan 0.000 0.576 207 R N -1.237 119.263 120.500 -0.000 0.000 2.622 207 R HA 0.221 4.561 4.340 -0.000 0.000 0.180 207 R C 0.705 177.003 176.300 -0.003 0.000 0.813 207 R CA 0.124 56.223 56.100 -0.002 0.000 1.049 207 R CB 0.272 30.573 30.300 0.000 0.000 1.438 207 R HN 0.350 nan 8.270 nan 0.000 0.636 208 K N 1.674 122.073 120.400 -0.002 0.000 2.969 208 K HA 0.361 4.681 4.320 -0.000 0.000 0.222 208 K C -0.473 176.125 176.600 -0.004 0.000 1.172 208 K CA 0.317 56.602 56.287 -0.004 0.000 1.192 208 K CB 1.068 33.566 32.500 -0.003 0.000 1.111 208 K HN 0.500 nan 8.250 nan 0.000 0.457 209 G N 1.499 110.296 108.800 -0.005 0.000 2.957 209 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.636 209 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.636 209 G C -1.235 173.661 174.900 -0.006 0.000 1.401 209 G CA -1.094 44.002 45.100 -0.007 0.000 0.941 209 G HN 0.086 nan 8.290 nan 0.000 0.610 210 D N 0.067 120.460 120.400 -0.012 0.000 2.377 210 D HA 0.653 5.293 4.640 -0.000 0.000 0.245 210 D C 0.833 177.130 176.300 -0.005 0.000 1.196 210 D CA 0.354 54.344 54.000 -0.016 0.000 0.962 210 D CB 1.135 41.914 40.800 -0.035 0.000 1.127 210 D HN 0.489 nan 8.370 nan 0.000 0.471 211 I N 0.313 120.885 120.570 0.004 0.000 2.534 211 I HA 0.076 4.246 4.170 -0.000 0.000 0.286 211 I C -0.381 175.759 176.117 0.038 0.000 1.094 211 I CA -0.554 60.759 61.300 0.022 0.000 1.055 211 I CB 2.097 40.118 38.000 0.036 0.000 1.225 211 I HN -0.038 nan 8.210 nan 0.000 0.435 212 T N 5.528 120.100 114.554 0.029 0.000 2.761 212 T HA 0.297 4.647 4.350 -0.000 0.000 0.296 212 T C 0.022 174.775 174.700 0.088 0.000 0.934 212 T CA -0.205 61.925 62.100 0.048 0.000 1.091 212 T CB 0.823 69.706 68.868 0.025 0.000 0.896 212 T HN 0.206 nan 8.240 nan 0.000 0.515 213 V N 5.379 125.398 119.914 0.174 0.000 2.311 213 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 213 V C 0.426 176.630 176.094 0.183 0.000 1.022 213 V CA -0.668 61.736 62.300 0.172 0.000 0.830 213 V CB 1.106 33.073 31.823 0.240 0.000 1.012 213 V HN 0.995 nan 8.190 nan 0.000 0.452 214 D N 3.032 123.494 120.400 0.103 0.000 2.620 214 D HA 0.342 4.982 4.640 -0.000 0.000 0.260 214 D C 0.036 176.373 176.300 0.061 0.000 1.367 214 D CA 0.011 54.063 54.000 0.088 0.000 0.805 214 D CB 1.192 42.033 40.800 0.068 0.000 1.096 214 D HN 0.497 nan 8.370 nan 0.000 0.488 215 A N 0.280 123.127 122.820 0.045 0.000 2.371 215 A HA 0.472 4.792 4.320 -0.000 0.000 0.311 215 A C -0.805 176.780 177.584 0.001 0.000 1.068 215 A CA -0.764 51.294 52.037 0.036 0.000 0.744 215 A CB 1.213 20.240 19.000 0.044 0.000 1.239 215 A HN 0.001 nan 8.150 nan 0.000 0.435 216 D N 2.509 122.897 120.400 -0.020 0.000 2.342 216 D HA 0.081 4.721 4.640 -0.000 0.000 0.260 216 D C 1.026 177.336 176.300 0.018 0.000 1.278 216 D CA 0.330 54.304 54.000 -0.043 0.000 0.910 216 D CB 0.950 41.668 40.800 -0.137 0.000 1.079 216 D HN 0.784 nan 8.370 nan 0.000 0.496 217 E N 1.456 121.660 120.200 0.006 0.000 2.502 217 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 217 E C 1.063 177.729 176.600 0.110 0.000 1.062 217 E CA 0.208 56.627 56.400 0.033 0.000 0.867 217 E CB -0.043 29.636 29.700 -0.036 0.000 0.888 217 E HN 0.436 nan 8.360 nan 0.000 0.510 218 Y N 1.630 121.917 120.300 -0.023 0.000 2.517 218 Y HA 0.240 4.790 4.550 -0.000 0.000 0.281 218 Y C 0.578 176.485 175.900 0.012 0.000 1.125 218 Y CA -0.553 57.545 58.100 -0.004 0.000 1.283 218 Y CB 0.369 38.821 38.460 -0.013 0.000 1.042 218 Y HN -0.084 nan 8.280 nan 0.000 0.547 219 I N 3.671 124.257 120.570 0.027 0.000 2.671 219 I HA -0.046 4.124 4.170 -0.000 0.000 0.285 219 I C 0.188 176.290 176.117 -0.024 0.000 1.148 219 I CA 0.460 61.729 61.300 -0.051 0.000 1.386 219 I CB 0.107 38.081 38.000 -0.043 0.000 1.406 219 I HN 0.010 nan 8.210 nan 0.000 0.540 220 R N 5.305 125.742 120.500 -0.104 0.000 2.490 220 R HA 0.295 4.635 4.340 -0.000 0.000 0.280 220 R C -0.722 175.564 176.300 -0.022 0.000 1.077 220 R CA -0.625 55.466 56.100 -0.016 0.000 1.065 220 R CB 0.550 30.798 30.300 -0.086 0.000 1.003 220 R HN 0.464 nan 8.270 nan 0.000 0.470 221 H N -0.123 118.920 119.070 -0.044 0.000 2.519 221 H HA 0.254 4.810 4.556 -0.000 0.000 0.316 221 H C 0.840 176.152 175.328 -0.027 0.000 1.065 221 H CA 0.337 56.369 56.048 -0.027 0.000 1.264 221 H CB 1.733 31.484 29.762 -0.018 0.000 1.413 221 H HN 0.933 nan 8.280 nan 0.000 0.465 222 G N 2.217 111.041 108.800 0.040 0.000 2.256 222 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.272 222 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.272 222 G C 0.259 175.159 174.900 0.000 0.000 1.076 222 G CA -0.103 45.009 45.100 0.019 0.000 0.882 222 G HN 0.898 nan 8.290 nan 0.000 0.497 223 A N 0.721 123.528 122.820 -0.021 0.000 2.491 223 A HA 0.655 4.975 4.320 -0.000 0.000 0.261 223 A C 1.115 178.687 177.584 -0.019 0.000 1.101 223 A CA 1.099 53.121 52.037 -0.026 0.000 0.772 223 A CB 0.088 19.061 19.000 -0.046 0.000 1.043 223 A HN 1.848 nan 8.150 nan 0.000 0.501 224 T N 0.621 115.168 114.554 -0.012 0.000 2.927 224 T HA 0.418 4.768 4.350 -0.000 0.000 0.281 224 T C 0.891 175.588 174.700 -0.004 0.000 0.998 224 T CA -0.556 61.539 62.100 -0.007 0.000 1.019 224 T CB 0.923 69.789 68.868 -0.003 0.000 1.061 224 T HN 0.474 nan 8.240 nan 0.000 0.518 225 L N 0.488 121.711 121.223 0.000 0.000 2.217 225 L HA 0.127 4.467 4.340 -0.000 0.000 0.211 225 L C 1.654 178.529 176.870 0.008 0.000 1.107 225 L CA 1.671 56.515 54.840 0.007 0.000 0.783 225 L CB -0.879 41.185 42.059 0.010 0.000 0.919 225 L HN 0.689 nan 8.230 nan 0.000 0.442 226 D N -1.047 119.356 120.400 0.005 0.000 2.144 226 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 226 D C 2.390 178.692 176.300 0.003 0.000 0.978 226 D CA 1.506 55.508 54.000 0.005 0.000 0.833 226 D CB -0.137 40.665 40.800 0.003 0.000 0.961 226 D HN 0.504 nan 8.370 nan 0.000 0.470 227 S N -0.647 115.053 115.700 0.001 0.000 2.489 227 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 227 S C 1.842 176.442 174.600 0.001 0.000 0.995 227 S CA 0.345 58.544 58.200 -0.001 0.000 0.934 227 S CB -0.062 63.135 63.200 -0.005 0.000 0.771 227 S HN 0.009 nan 8.310 nan 0.000 0.522 228 M N 2.125 121.728 119.600 0.005 0.000 2.236 228 M HA 0.377 4.857 4.480 -0.000 0.000 0.266 228 M C 2.021 178.331 176.300 0.017 0.000 1.070 228 M CA 1.257 56.565 55.300 0.013 0.000 1.137 228 M CB -0.610 32.001 32.600 0.019 0.000 1.378 228 M HN 0.443 nan 8.290 nan 0.000 0.426 229 A N -1.406 121.423 122.820 0.015 0.000 2.251 229 A HA 0.044 4.364 4.320 -0.000 0.000 0.209 229 A C 1.906 179.496 177.584 0.010 0.000 1.187 229 A CA 0.626 52.672 52.037 0.015 0.000 0.823 229 A CB -0.411 18.598 19.000 0.015 0.000 0.846 229 A HN 0.479 nan 8.150 nan 0.000 0.486 230 K N -0.644 119.760 120.400 0.006 0.000 2.334 230 K HA 0.280 4.600 4.320 -0.000 0.000 0.195 230 K C -0.129 176.470 176.600 -0.001 0.000 1.045 230 K CA -0.144 56.144 56.287 0.002 0.000 1.004 230 K CB 0.060 32.560 32.500 0.001 0.000 0.837 230 K HN 0.380 nan 8.250 nan 0.000 0.510 231 L N 2.520 123.742 121.223 -0.001 0.000 2.490 231 L HA 0.013 4.353 4.340 -0.000 0.000 0.274 231 L C 0.383 177.247 176.870 -0.011 0.000 1.201 231 L CA 0.032 54.867 54.840 -0.008 0.000 0.869 231 L CB 0.237 42.291 42.059 -0.008 0.000 1.123 231 L HN 0.056 nan 8.230 nan 0.000 0.484 232 R N 3.528 124.014 120.500 -0.022 0.000 2.615 232 R HA 0.244 4.584 4.340 -0.000 0.000 0.270 232 R C -2.203 174.071 176.300 -0.042 0.000 1.081 232 R CA -1.364 54.720 56.100 -0.026 0.000 1.154 232 R CB 0.096 30.379 30.300 -0.029 0.000 1.063 232 R HN 0.355 nan 8.270 nan 0.000 0.519 233 P HA -0.035 nan 4.420 nan 0.000 0.265 233 P C -0.507 176.712 177.300 -0.136 0.000 1.193 233 P CA 0.339 63.414 63.100 -0.043 0.000 0.765 233 P CB 0.977 32.674 31.700 -0.005 0.000 0.823 234 A N 2.264 124.916 122.820 -0.280 0.000 1.970 234 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 234 A C 1.014 178.134 177.584 -0.774 0.000 1.170 234 A CA 1.321 52.966 52.037 -0.653 0.000 0.645 234 A CB -0.824 17.527 19.000 -1.082 0.000 0.816 234 A HN 0.505 nan 8.150 nan 0.000 0.447 235 F N -0.924 119.000 119.950 -0.044 0.000 2.444 235 F HA 0.253 4.780 4.527 0.000 0.000 0.263 235 F C 0.468 176.244 175.800 -0.041 0.000 0.912 235 F CA -0.310 57.659 58.000 -0.052 0.000 1.122 235 F CB -0.448 38.505 39.000 -0.078 0.000 1.246 235 F HN 0.013 nan 8.300 nan 0.000 0.752 236 D N 0.930 121.426 120.400 0.159 0.000 2.339 236 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 236 D C 0.624 176.943 176.300 0.031 0.000 1.183 236 D CA 0.037 54.072 54.000 0.059 0.000 0.859 236 D CB 1.073 41.885 40.800 0.021 0.000 1.067 236 D HN -0.151 nan 8.370 nan 0.000 0.484 237 K N 2.071 122.482 120.400 0.018 0.000 2.519 237 K HA -0.090 4.230 4.320 -0.000 0.000 0.196 237 K C 0.620 177.222 176.600 0.004 0.000 1.041 237 K CA 0.720 57.010 56.287 0.004 0.000 0.954 237 K CB -0.035 32.467 32.500 0.003 0.000 0.774 237 K HN 0.672 nan 8.250 nan 0.000 0.480 238 E N -1.525 118.679 120.200 0.006 0.000 3.157 238 E HA 0.260 4.609 4.350 -0.000 0.000 0.203 238 E C 0.500 177.103 176.600 0.005 0.000 0.982 238 E CA -0.460 55.943 56.400 0.004 0.000 1.217 238 E CB 0.499 30.200 29.700 0.003 0.000 1.123 238 E HN 0.073 nan 8.360 nan 0.000 0.457 239 G N 0.024 108.830 108.800 0.011 0.000 2.940 239 G HA2 0.251 4.211 3.960 -0.000 0.000 0.164 239 G HA3 0.251 4.211 3.960 -0.000 0.000 0.164 239 G C 0.299 175.211 174.900 0.021 0.000 1.326 239 G CA 0.338 45.446 45.100 0.013 0.000 1.020 239 G HN 0.081 nan 8.290 nan 0.000 0.586 240 T N -1.858 112.715 114.554 0.032 0.000 3.010 240 T HA 0.226 4.576 4.350 -0.000 0.000 0.253 240 T C 0.330 175.071 174.700 0.068 0.000 0.939 240 T CA 0.039 62.162 62.100 0.038 0.000 0.910 240 T CB 0.126 69.009 68.868 0.026 0.000 1.226 240 T HN 0.175 nan 8.240 nan 0.000 0.508 241 V N 3.824 123.801 119.914 0.105 0.000 2.583 241 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 241 V C 0.752 176.967 176.094 0.202 0.000 1.051 241 V CA -0.010 62.405 62.300 0.191 0.000 1.010 241 V CB 1.109 33.078 31.823 0.244 0.000 0.988 241 V HN 0.687 nan 8.190 nan 0.000 0.478 242 T N 1.327 115.987 114.554 0.176 0.000 2.831 242 T HA 0.671 5.020 4.350 -0.000 0.000 0.287 242 T C 0.933 175.679 174.700 0.077 0.000 1.070 242 T CA -0.055 62.081 62.100 0.060 0.000 1.010 242 T CB 1.878 70.767 68.868 0.035 0.000 1.264 242 T HN 0.633 nan 8.240 nan 0.000 0.532 243 A N 0.006 122.818 122.820 -0.013 0.000 2.015 243 A HA 0.268 4.588 4.320 -0.000 0.000 0.219 243 A C 2.230 179.846 177.584 0.052 0.000 1.163 243 A CA 1.753 53.797 52.037 0.012 0.000 0.646 243 A CB -1.537 17.446 19.000 -0.029 0.000 0.806 243 A HN 1.109 nan 8.150 nan 0.000 0.448 244 G N 1.035 109.861 108.800 0.043 0.000 2.394 244 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 244 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 244 G C 1.156 176.098 174.900 0.070 0.000 1.176 244 G CA 1.110 46.233 45.100 0.038 0.000 0.786 244 G HN 0.770 nan 8.290 nan 0.000 0.533 245 N N 0.445 119.210 118.700 0.109 0.000 2.336 245 N HA 0.428 5.168 4.740 -0.000 0.000 0.189 245 N C 0.546 176.162 175.510 0.178 0.000 1.113 245 N CA 0.450 53.590 53.050 0.149 0.000 0.858 245 N CB 0.275 38.855 38.487 0.154 0.000 0.970 245 N HN 0.366 nan 8.380 nan 0.000 0.471 246 A N -0.487 122.436 122.820 0.171 0.000 2.281 246 A HA 0.660 4.980 4.320 -0.000 0.000 0.329 246 A C 0.165 177.729 177.584 -0.033 0.000 1.122 246 A CA -0.670 51.411 52.037 0.074 0.000 0.850 246 A CB 0.887 20.057 19.000 0.285 0.000 1.207 246 A HN 0.200 nan 8.150 nan 0.000 0.495 247 S N -0.919 114.634 115.700 -0.246 0.000 2.614 247 S HA 0.551 5.021 4.470 -0.000 0.000 0.265 247 S C 0.700 175.304 174.600 0.007 0.000 1.303 247 S CA 0.148 58.291 58.200 -0.094 0.000 1.000 247 S CB 0.564 63.625 63.200 -0.231 0.000 0.935 247 S HN 1.242 nan 8.310 nan 0.000 0.551 248 G N 0.727 109.557 108.800 0.049 0.000 2.568 248 G HA2 0.589 4.549 3.960 -0.000 0.000 0.293 248 G HA3 0.589 4.549 3.960 -0.000 0.000 0.293 248 G C -1.245 173.548 174.900 -0.179 0.000 1.347 248 G CA -0.842 44.215 45.100 -0.071 0.000 1.039 248 G HN 0.706 nan 8.290 nan 0.000 0.523 249 L N 0.626 121.695 121.223 -0.257 0.000 2.287 249 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 249 L C -0.697 176.078 176.870 -0.159 0.000 1.022 249 L CA -0.645 54.048 54.840 -0.246 0.000 0.814 249 L CB 1.407 43.119 42.059 -0.578 0.000 1.217 249 L HN 0.448 nan 8.230 nan 0.000 0.420 250 N N 0.948 119.586 118.700 -0.103 0.000 2.494 250 N HA 0.467 5.207 4.740 -0.000 0.000 0.270 250 N C -1.757 173.745 175.510 -0.014 0.000 1.285 250 N CA -0.896 52.096 53.050 -0.096 0.000 0.812 250 N CB 2.016 40.366 38.487 -0.229 0.000 1.557 250 N HN 0.404 nan 8.380 nan 0.000 0.487 251 D N -0.287 120.133 120.400 0.034 0.000 2.272 251 D HA 0.807 5.447 4.640 -0.000 0.000 0.247 251 D C 0.277 176.627 176.300 0.083 0.000 0.990 251 D CA -0.237 53.807 54.000 0.074 0.000 0.931 251 D CB 1.754 42.668 40.800 0.190 0.000 1.195 251 D HN 0.658 nan 8.370 nan 0.000 0.477 252 G N -1.272 107.513 108.800 -0.025 0.000 2.320 252 G HA2 0.609 4.569 3.960 -0.000 0.000 0.297 252 G HA3 0.609 4.569 3.960 -0.000 0.000 0.297 252 G C -2.005 172.795 174.900 -0.166 0.000 1.344 252 G CA -0.155 44.895 45.100 -0.083 0.000 0.851 252 G HN 0.662 nan 8.290 nan 0.000 0.567 253 A N -1.258 121.461 122.820 -0.169 0.000 2.594 253 A HA 1.141 5.461 4.320 -0.000 0.000 0.295 253 A C -0.377 177.149 177.584 -0.095 0.000 1.071 253 A CA 0.312 52.262 52.037 -0.145 0.000 0.685 253 A CB 1.491 20.379 19.000 -0.187 0.000 1.285 253 A HN 2.639 nan 8.150 nan 0.000 0.405 254 A N -0.189 122.588 122.820 -0.072 0.000 2.547 254 A HA 1.004 5.324 4.320 -0.000 0.000 0.297 254 A C -0.519 177.044 177.584 -0.035 0.000 1.056 254 A CA 0.163 52.178 52.037 -0.038 0.000 0.688 254 A CB 1.146 20.134 19.000 -0.020 0.000 1.282 254 A HN 2.683 nan 8.150 nan 0.000 0.400 255 A N 0.172 122.985 122.820 -0.011 0.000 2.609 255 A HA 1.042 5.362 4.320 -0.000 0.000 0.291 255 A C -0.447 177.142 177.584 0.009 0.000 1.096 255 A CA -0.027 51.999 52.037 -0.018 0.000 0.684 255 A CB 1.173 20.155 19.000 -0.031 0.000 1.282 255 A HN 2.635 nan 8.150 nan 0.000 0.412 256 A N -0.191 122.623 122.820 -0.010 0.000 2.469 256 A HA 0.799 5.119 4.320 -0.000 0.000 0.299 256 A C -1.399 176.176 177.584 -0.014 0.000 1.098 256 A CA -0.455 51.582 52.037 -0.000 0.000 0.737 256 A CB 1.349 20.342 19.000 -0.010 0.000 1.312 256 A HN 1.762 nan 8.150 nan 0.000 0.414 257 L N 2.167 123.386 121.223 -0.007 0.000 2.294 257 L HA 0.553 4.893 4.340 -0.000 0.000 0.283 257 L C -1.527 175.335 176.870 -0.014 0.000 1.015 257 L CA -0.749 54.085 54.840 -0.011 0.000 0.831 257 L CB 0.791 42.850 42.059 0.000 0.000 1.217 257 L HN 0.535 nan 8.230 nan 0.000 0.420 258 L N 6.491 127.702 121.223 -0.020 0.000 2.309 258 L HA 0.650 4.990 4.340 -0.000 0.000 0.282 258 L C 0.051 176.915 176.870 -0.010 0.000 1.036 258 L CA -0.293 54.536 54.840 -0.018 0.000 0.806 258 L CB 1.236 43.278 42.059 -0.027 0.000 1.220 258 L HN 0.843 nan 8.230 nan 0.000 0.429 259 M N 0.284 119.880 119.600 -0.005 0.000 2.880 259 M HA 0.550 5.030 4.480 -0.000 0.000 0.269 259 M C -0.273 176.029 176.300 0.003 0.000 1.248 259 M CA -0.771 54.529 55.300 0.000 0.000 0.821 259 M CB 2.085 34.685 32.600 0.001 0.000 1.650 259 M HN 0.409 nan 8.290 nan 0.000 0.479 260 S N -0.396 115.308 115.700 0.007 0.000 2.593 260 S HA 0.143 4.613 4.470 -0.000 0.000 0.269 260 S C 0.641 175.246 174.600 0.009 0.000 1.334 260 S CA 0.404 58.609 58.200 0.009 0.000 1.015 260 S CB 1.171 64.378 63.200 0.011 0.000 0.912 260 S HN 0.963 nan 8.310 nan 0.000 0.541 261 E N 1.602 121.809 120.200 0.012 0.000 2.153 261 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 261 E C 2.054 178.660 176.600 0.010 0.000 0.988 261 E CA 1.142 57.549 56.400 0.012 0.000 0.811 261 E CB -0.509 29.201 29.700 0.016 0.000 0.746 261 E HN 0.859 nan 8.360 nan 0.000 0.466 262 A N 0.813 123.639 122.820 0.011 0.000 1.929 262 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 262 A C 1.981 179.570 177.584 0.008 0.000 1.176 262 A CA 1.556 53.599 52.037 0.010 0.000 0.628 262 A CB -0.423 18.583 19.000 0.010 0.000 0.816 262 A HN 0.341 nan 8.150 nan 0.000 0.444 263 E N 0.192 120.397 120.200 0.008 0.000 2.072 263 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 263 E C 1.975 178.578 176.600 0.006 0.000 0.985 263 E CA 1.337 57.741 56.400 0.007 0.000 0.801 263 E CB -0.349 29.355 29.700 0.007 0.000 0.750 263 E HN 0.461 nan 8.360 nan 0.000 0.452 264 A N 0.022 122.845 122.820 0.005 0.000 1.972 264 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 264 A C 2.363 179.950 177.584 0.004 0.000 1.169 264 A CA 1.721 53.760 52.037 0.003 0.000 0.635 264 A CB -0.810 18.191 19.000 0.001 0.000 0.810 264 A HN 0.322 nan 8.150 nan 0.000 0.446 265 S N -0.871 114.832 115.700 0.005 0.000 2.387 265 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 265 S C 2.152 176.755 174.600 0.005 0.000 1.026 265 S CA 1.033 59.236 58.200 0.005 0.000 0.972 265 S CB -0.301 62.903 63.200 0.007 0.000 0.814 265 S HN 0.627 nan 8.310 nan 0.000 0.477 266 R N 0.328 120.832 120.500 0.006 0.000 2.096 266 R HA 0.069 4.409 4.340 -0.000 0.000 0.235 266 R C 2.078 178.381 176.300 0.006 0.000 1.127 266 R CA 1.216 57.319 56.100 0.006 0.000 0.968 266 R CB -0.152 30.152 30.300 0.006 0.000 0.861 266 R HN 0.333 nan 8.270 nan 0.000 0.440 267 R N -0.498 120.005 120.500 0.005 0.000 2.317 267 R HA 0.101 4.441 4.340 -0.000 0.000 0.208 267 R C 0.745 177.049 176.300 0.006 0.000 0.914 267 R CA 0.468 56.572 56.100 0.006 0.000 1.060 267 R CB 0.674 30.977 30.300 0.006 0.000 1.015 267 R HN 0.331 nan 8.270 nan 0.000 0.498 268 G N 1.874 110.677 108.800 0.005 0.000 2.198 268 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 268 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 268 G C 0.056 174.959 174.900 0.005 0.000 1.025 268 G CA 0.023 45.126 45.100 0.005 0.000 0.769 268 G HN 0.274 nan 8.290 nan 0.000 0.507 269 I N 0.166 120.738 120.570 0.004 0.000 2.331 269 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 269 I C 0.351 176.467 176.117 -0.002 0.000 0.998 269 I CA -0.724 60.577 61.300 0.002 0.000 1.267 269 I CB 1.603 39.603 38.000 0.002 0.000 1.386 269 I HN -0.060 nan 8.210 nan 0.000 0.476 270 Q N 7.895 127.692 119.800 -0.005 0.000 2.377 270 Q HA 0.382 4.722 4.340 -0.000 0.000 0.249 270 Q C -2.329 173.657 176.000 -0.023 0.000 1.005 270 Q CA -1.748 54.049 55.803 -0.010 0.000 0.912 270 Q CB 1.232 29.965 28.738 -0.009 0.000 1.223 270 Q HN 0.334 nan 8.270 nan 0.000 0.459 271 P HA 0.059 nan 4.420 nan 0.000 0.272 271 P C 0.698 177.957 177.300 -0.069 0.000 1.240 271 P CA -0.551 62.525 63.100 -0.039 0.000 0.791 271 P CB 0.843 32.528 31.700 -0.025 0.000 0.978 272 L N -0.138 121.020 121.223 -0.108 0.000 2.141 272 L HA 0.191 4.531 4.340 -0.000 0.000 0.209 272 L C 1.351 178.156 176.870 -0.109 0.000 1.094 272 L CA 1.723 56.459 54.840 -0.174 0.000 0.763 272 L CB -1.446 40.448 42.059 -0.275 0.000 0.908 272 L HN 0.720 nan 8.230 nan 0.000 0.437 273 G N -1.696 107.068 108.800 -0.060 0.000 2.368 273 G HA2 0.360 4.320 3.960 -0.000 0.000 0.293 273 G HA3 0.360 4.320 3.960 -0.000 0.000 0.293 273 G C -1.397 173.506 174.900 0.006 0.000 1.467 273 G CA -0.925 44.164 45.100 -0.018 0.000 0.804 273 G HN -0.052 nan 8.290 nan 0.000 0.535 274 R N 0.388 120.910 120.500 0.036 0.000 2.338 274 R HA 0.585 4.925 4.340 -0.000 0.000 0.317 274 R C -0.197 176.139 176.300 0.060 0.000 0.968 274 R CA -0.827 55.300 56.100 0.045 0.000 0.849 274 R CB 0.767 31.102 30.300 0.058 0.000 1.128 274 R HN 0.413 nan 8.270 nan 0.000 0.448 275 I N 6.899 127.493 120.570 0.041 0.000 2.471 275 I HA -0.040 4.130 4.170 -0.000 0.000 0.294 275 I C 1.621 177.758 176.117 0.033 0.000 1.123 275 I CA -0.176 61.148 61.300 0.041 0.000 1.336 275 I CB 1.091 39.110 38.000 0.030 0.000 1.430 275 I HN 0.626 nan 8.210 nan 0.000 0.533 276 V N 2.681 122.595 119.914 -0.000 0.000 2.725 276 V HA 0.105 4.225 4.120 -0.000 0.000 0.247 276 V C 0.817 176.836 176.094 -0.125 0.000 1.058 276 V CA 1.128 63.383 62.300 -0.074 0.000 1.080 276 V CB -0.207 31.518 31.823 -0.163 0.000 0.713 276 V HN 0.772 nan 8.190 nan 0.000 0.465 277 S N -0.984 114.654 115.700 -0.103 0.000 2.636 277 S HA 0.665 5.135 4.470 -0.000 0.000 0.268 277 S C -1.336 173.348 174.600 0.140 0.000 1.159 277 S CA -0.256 57.924 58.200 -0.034 0.000 0.815 277 S CB 1.630 64.714 63.200 -0.193 0.000 1.130 277 S HN 1.291 nan 8.310 nan 0.000 0.471 278 W N -0.030 121.227 121.300 -0.072 0.000 2.961 278 W HA 0.850 5.510 4.660 -0.000 0.000 0.368 278 W C -1.700 174.805 176.519 -0.024 0.000 1.213 278 W CA -0.869 56.455 57.345 -0.035 0.000 1.173 278 W CB 0.855 30.307 29.460 -0.014 0.000 1.487 278 W HN 1.620 nan 8.180 nan 0.000 0.585 279 A N 0.960 123.704 122.820 -0.126 0.000 2.590 279 A HA 0.570 4.890 4.320 -0.000 0.000 0.296 279 A C -1.717 175.830 177.584 -0.061 0.000 1.050 279 A CA -0.217 51.526 52.037 -0.490 0.000 0.697 279 A CB 1.313 20.139 19.000 -0.290 0.000 1.277 279 A HN 0.829 nan 8.150 nan 0.000 0.411 280 T N 0.738 115.213 114.554 -0.132 0.000 2.921 280 T HA 0.680 5.030 4.350 -0.000 0.000 0.297 280 T C -1.257 173.452 174.700 0.015 0.000 1.013 280 T CA -0.233 61.926 62.100 0.098 0.000 0.990 280 T CB 1.027 70.079 68.868 0.307 0.000 1.023 280 T HN 1.339 nan 8.240 nan 0.000 0.447 281 V N 2.660 122.597 119.914 0.038 0.000 3.130 281 V HA 0.906 5.026 4.120 -0.000 0.000 0.310 281 V C 0.703 176.820 176.094 0.038 0.000 1.158 281 V CA -0.885 61.425 62.300 0.018 0.000 1.029 281 V CB 2.296 34.119 31.823 -0.000 0.000 1.057 281 V HN 1.040 nan 8.190 nan 0.000 0.436 282 G N 0.037 108.853 108.800 0.026 0.000 2.471 282 G HA2 0.816 4.776 3.960 -0.000 0.000 0.332 282 G HA3 0.816 4.776 3.960 -0.000 0.000 0.332 282 G C -0.785 174.129 174.900 0.024 0.000 1.176 282 G CA -0.222 44.895 45.100 0.030 0.000 0.949 282 G HN 1.297 nan 8.290 nan 0.000 0.488 283 V N -2.376 117.554 119.914 0.028 0.000 3.112 283 V HA 0.596 4.716 4.120 -0.000 0.000 0.310 283 V C -0.751 175.356 176.094 0.022 0.000 1.364 283 V CA -1.244 61.072 62.300 0.027 0.000 1.058 283 V CB 1.584 33.431 31.823 0.041 0.000 1.079 283 V HN 0.596 nan 8.190 nan 0.000 0.463 284 D N 1.552 121.967 120.400 0.025 0.000 2.487 284 D HA 0.222 4.862 4.640 -0.000 0.000 0.243 284 D C -1.694 174.644 176.300 0.063 0.000 1.154 284 D CA -1.057 52.961 54.000 0.031 0.000 0.876 284 D CB 1.906 42.723 40.800 0.028 0.000 1.161 284 D HN 0.410 nan 8.370 nan 0.000 0.478 285 P HA -0.120 nan 4.420 nan 0.000 0.221 285 P C 1.053 178.475 177.300 0.203 0.000 1.145 285 P CA 1.095 64.301 63.100 0.176 0.000 0.795 285 P CB 0.284 32.125 31.700 0.235 0.000 0.775 286 K N -0.348 120.131 120.400 0.132 0.000 2.097 286 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 286 K C 0.996 177.610 176.600 0.024 0.000 1.049 286 K CA 1.470 57.776 56.287 0.031 0.000 0.933 286 K CB -0.287 32.133 32.500 -0.133 0.000 0.717 286 K HN 0.155 nan 8.250 nan 0.000 0.442 287 V N -0.043 119.890 119.914 0.033 0.000 2.737 287 V HA 0.127 4.247 4.120 -0.000 0.000 0.320 287 V C 0.969 177.092 176.094 0.048 0.000 1.174 287 V CA -0.470 61.849 62.300 0.031 0.000 1.355 287 V CB 0.020 31.876 31.823 0.055 0.000 1.558 287 V HN 0.154 nan 8.190 nan 0.000 0.618 288 M N 0.904 120.538 119.600 0.057 0.000 2.279 288 M HA 0.200 4.680 4.480 -0.000 0.000 0.264 288 M C 1.774 178.111 176.300 0.063 0.000 1.062 288 M CA 2.422 57.768 55.300 0.076 0.000 1.099 288 M CB -1.296 31.368 32.600 0.107 0.000 1.394 288 M HN 0.311 nan 8.290 nan 0.000 0.426 289 G N 0.241 109.062 108.800 0.035 0.000 2.479 289 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 289 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 289 G C 1.516 176.417 174.900 0.001 0.000 1.115 289 G CA 1.245 46.360 45.100 0.026 0.000 0.757 289 G HN 0.715 nan 8.290 nan 0.000 0.560 290 T N -1.619 112.941 114.554 0.009 0.000 3.160 290 T HA 0.247 4.597 4.350 -0.000 0.000 0.257 290 T C 2.235 176.949 174.700 0.024 0.000 1.147 290 T CA 0.904 63.005 62.100 0.002 0.000 1.064 290 T CB 0.206 69.116 68.868 0.070 0.000 0.949 290 T HN 0.164 nan 8.240 nan 0.000 0.526 291 G N 2.846 111.671 108.800 0.042 0.000 2.513 291 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 291 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 291 G C -0.585 174.350 174.900 0.058 0.000 1.160 291 G CA 0.691 45.826 45.100 0.057 0.000 0.767 291 G HN 0.478 nan 8.290 nan 0.000 0.571 292 P HA -0.015 nan 4.420 nan 0.000 0.221 292 P C 1.724 179.055 177.300 0.051 0.000 1.145 292 P CA 0.583 63.737 63.100 0.090 0.000 0.795 292 P CB -0.011 31.763 31.700 0.123 0.000 0.775 293 I N 0.760 121.328 120.570 -0.004 0.000 2.110 293 I HA -0.111 4.059 4.170 -0.000 0.000 0.236 293 I C -0.348 175.757 176.117 -0.019 0.000 1.068 293 I CA 1.714 62.983 61.300 -0.050 0.000 1.333 293 I CB -1.927 36.045 38.000 -0.048 0.000 1.054 293 I HN 0.035 nan 8.210 nan 0.000 0.402 294 P HA -0.091 nan 4.420 nan 0.000 0.219 294 P C 1.347 178.652 177.300 0.008 0.000 1.150 294 P CA 1.702 64.804 63.100 0.004 0.000 0.814 294 P CB 0.041 31.746 31.700 0.008 0.000 0.787 295 A N 0.245 123.082 122.820 0.028 0.000 1.898 295 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 295 A C 2.481 180.099 177.584 0.056 0.000 1.181 295 A CA 1.933 53.993 52.037 0.039 0.000 0.620 295 A CB -1.421 17.624 19.000 0.074 0.000 0.819 295 A HN 0.160 nan 8.150 nan 0.000 0.442 296 S N -0.615 115.140 115.700 0.092 0.000 2.371 296 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 296 S C 2.067 176.724 174.600 0.095 0.000 1.029 296 S CA 1.050 59.336 58.200 0.143 0.000 0.978 296 S CB -0.285 63.074 63.200 0.265 0.000 0.833 296 S HN 0.569 nan 8.310 nan 0.000 0.466 297 R N 1.133 121.659 120.500 0.044 0.000 2.105 297 R HA -0.036 4.304 4.340 -0.000 0.000 0.239 297 R C 2.368 178.668 176.300 0.001 0.000 1.135 297 R CA 0.969 57.081 56.100 0.020 0.000 0.967 297 R CB -0.158 30.139 30.300 -0.006 0.000 0.861 297 R HN 0.147 nan 8.270 nan 0.000 0.442 298 K N 0.628 121.016 120.400 -0.020 0.000 2.001 298 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 298 K C 2.024 178.572 176.600 -0.086 0.000 1.048 298 K CA 1.485 57.734 56.287 -0.063 0.000 0.932 298 K CB -0.331 32.115 32.500 -0.090 0.000 0.715 298 K HN 0.124 nan 8.250 nan 0.000 0.437 299 A N 1.607 124.387 122.820 -0.067 0.000 1.892 299 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 299 A C 2.397 179.918 177.584 -0.105 0.000 1.188 299 A CA 1.624 53.612 52.037 -0.082 0.000 0.631 299 A CB -0.799 18.201 19.000 0.001 0.000 0.822 299 A HN 0.311 nan 8.150 nan 0.000 0.447 300 L N -1.062 120.150 121.223 -0.019 0.000 2.131 300 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 300 L C 2.673 179.524 176.870 -0.032 0.000 1.092 300 L CA 1.737 56.586 54.840 0.015 0.000 0.759 300 L CB -0.409 41.738 42.059 0.146 0.000 0.903 300 L HN 0.594 nan 8.230 nan 0.000 0.435 301 E N 0.197 120.373 120.200 -0.039 0.000 2.072 301 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 301 E C 2.332 178.878 176.600 -0.091 0.000 0.982 301 E CA 0.799 57.172 56.400 -0.044 0.000 0.803 301 E CB 0.170 29.846 29.700 -0.040 0.000 0.755 301 E HN 0.390 nan 8.360 nan 0.000 0.453 302 R N -0.224 120.193 120.500 -0.138 0.000 2.115 302 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 302 R C 2.157 178.328 176.300 -0.216 0.000 1.111 302 R CA 0.984 56.985 56.100 -0.165 0.000 0.976 302 R CB -0.091 30.092 30.300 -0.195 0.000 0.870 302 R HN 0.081 nan 8.270 nan 0.000 0.445 303 A N -0.037 122.574 122.820 -0.350 0.000 2.167 303 A HA 0.165 4.485 4.320 -0.000 0.000 0.214 303 A C 1.513 178.825 177.584 -0.454 0.000 1.151 303 A CA 0.868 52.527 52.037 -0.629 0.000 0.735 303 A CB -0.134 18.049 19.000 -1.362 0.000 0.802 303 A HN 0.451 nan 8.150 nan 0.000 0.467 304 G N -2.811 105.888 108.800 -0.170 0.000 2.148 304 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 304 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 304 G C -0.169 174.879 174.900 0.246 0.000 0.981 304 G CA 0.355 45.479 45.100 0.040 0.000 0.670 304 G HN 0.376 nan 8.290 nan 0.000 0.528 305 W N 0.757 122.074 121.300 0.029 0.000 2.448 305 W HA 0.723 5.383 4.660 -0.000 0.000 0.339 305 W C 0.708 177.252 176.519 0.042 0.000 1.124 305 W CA -1.536 55.831 57.345 0.037 0.000 1.262 305 W CB 0.638 30.125 29.460 0.046 0.000 1.251 305 W HN 0.012 nan 8.180 nan 0.000 0.597 306 K N 1.382 121.944 120.400 0.271 0.000 2.090 306 K HA 0.352 4.672 4.320 -0.000 0.000 0.249 306 K C 1.261 177.982 176.600 0.201 0.000 0.995 306 K CA -0.779 55.614 56.287 0.178 0.000 0.914 306 K CB 1.473 34.039 32.500 0.111 0.000 1.057 306 K HN 0.271 nan 8.250 nan 0.000 0.462 307 I N 1.139 121.815 120.570 0.176 0.000 2.264 307 I HA -0.232 3.937 4.170 -0.000 0.000 0.248 307 I C 2.167 178.410 176.117 0.210 0.000 1.111 307 I CA 1.609 63.047 61.300 0.230 0.000 1.382 307 I CB -0.482 37.626 38.000 0.180 0.000 1.060 307 I HN 0.938 nan 8.210 nan 0.000 0.418 308 G N 0.460 109.341 108.800 0.135 0.000 2.432 308 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 308 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 308 G C 1.169 176.096 174.900 0.045 0.000 1.135 308 G CA 0.802 45.958 45.100 0.093 0.000 0.767 308 G HN 0.304 nan 8.290 nan 0.000 0.550 309 D N 0.347 120.758 120.400 0.018 0.000 2.218 309 D HA -0.029 4.611 4.640 -0.000 0.000 0.204 309 D C 1.350 177.561 176.300 -0.149 0.000 0.976 309 D CA 0.173 54.112 54.000 -0.102 0.000 0.853 309 D CB -0.174 40.505 40.800 -0.202 0.000 0.939 309 D HN 0.254 nan 8.370 nan 0.000 0.481 310 L N 1.460 122.660 121.223 -0.039 0.000 2.490 310 L HA -0.016 4.324 4.340 -0.000 0.000 0.274 310 L C 1.116 177.945 176.870 -0.068 0.000 1.201 310 L CA 0.009 54.823 54.840 -0.044 0.000 0.869 310 L CB 0.612 42.704 42.059 0.055 0.000 1.123 310 L HN -0.161 nan 8.230 nan 0.000 0.484 311 D N 2.191 122.535 120.400 -0.095 0.000 2.355 311 D HA 0.214 4.854 4.640 -0.000 0.000 0.206 311 D C -0.137 176.117 176.300 -0.077 0.000 1.010 311 D CA 0.531 54.482 54.000 -0.081 0.000 0.875 311 D CB 0.751 41.498 40.800 -0.088 0.000 0.966 311 D HN 0.145 nan 8.370 nan 0.000 0.512 312 L N 0.279 121.449 121.223 -0.087 0.000 2.505 312 L HA 0.412 4.752 4.340 -0.000 0.000 0.259 312 L C -1.779 175.000 176.870 -0.151 0.000 0.952 312 L CA -0.750 54.028 54.840 -0.104 0.000 0.840 312 L CB 2.500 44.521 42.059 -0.064 0.000 1.358 312 L HN -0.310 nan 8.230 nan 0.000 0.409 313 V N 2.736 122.512 119.914 -0.231 0.000 2.760 313 V HA 0.592 4.712 4.120 -0.000 0.000 0.309 313 V C -1.028 174.926 176.094 -0.234 0.000 1.077 313 V CA -0.692 61.403 62.300 -0.343 0.000 0.910 313 V CB 2.076 33.410 31.823 -0.814 0.000 1.008 313 V HN 0.649 nan 8.190 nan 0.000 0.424 314 E N 3.024 123.137 120.200 -0.145 0.000 2.149 314 E HA 0.587 4.937 4.350 -0.000 0.000 0.255 314 E C -0.421 176.169 176.600 -0.017 0.000 0.888 314 E CA -0.276 56.094 56.400 -0.050 0.000 0.742 314 E CB 1.996 31.702 29.700 0.010 0.000 1.164 314 E HN 0.804 nan 8.360 nan 0.000 0.422 315 A N 3.961 126.788 122.820 0.010 0.000 2.253 315 A HA 0.261 4.581 4.320 -0.000 0.000 0.316 315 A C 0.233 177.886 177.584 0.115 0.000 1.327 315 A CA -0.705 51.397 52.037 0.108 0.000 0.917 315 A CB 0.069 19.196 19.000 0.213 0.000 1.162 315 A HN 0.439 nan 8.150 nan 0.000 0.535 316 N N 2.308 121.066 118.700 0.097 0.000 2.434 316 N HA 0.030 4.770 4.740 -0.000 0.000 0.268 316 N C -0.246 175.287 175.510 0.039 0.000 1.256 316 N CA 0.476 53.566 53.050 0.066 0.000 0.914 316 N CB 0.293 38.816 38.487 0.059 0.000 1.088 316 N HN 0.619 nan 8.380 nan 0.000 0.478 317 E N 2.976 123.205 120.200 0.049 0.000 1.802 317 E HA 0.141 4.491 4.350 -0.000 0.000 0.265 317 E C 0.460 176.992 176.600 -0.114 0.000 1.168 317 E CA -0.393 56.043 56.400 0.060 0.000 1.033 317 E CB 0.306 30.131 29.700 0.207 0.000 1.095 317 E HN 0.679 nan 8.360 nan 0.000 0.436 318 A N 3.426 126.132 122.820 -0.191 0.000 1.897 318 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 318 A C 0.302 177.484 177.584 -0.671 0.000 1.181 318 A CA 1.025 52.800 52.037 -0.438 0.000 0.620 318 A CB 0.158 19.034 19.000 -0.206 0.000 0.821 318 A HN 0.436 nan 8.150 nan 0.000 0.443 319 F N -4.429 115.489 119.950 -0.053 0.000 2.645 319 F HA 0.572 5.098 4.527 -0.000 0.000 0.310 319 F C 1.028 176.785 175.800 -0.072 0.000 1.102 319 F CA -0.415 57.569 58.000 -0.026 0.000 0.952 319 F CB 1.594 40.567 39.000 -0.045 0.000 1.326 319 F HN -0.011 nan 8.300 nan 0.000 0.456 320 A N 0.863 123.763 122.820 0.134 0.000 1.968 320 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 320 A C 2.073 179.537 177.584 -0.199 0.000 1.169 320 A CA 1.726 53.715 52.037 -0.082 0.000 0.638 320 A CB -0.971 18.084 19.000 0.092 0.000 0.812 320 A HN 0.862 nan 8.150 nan 0.000 0.446 321 A N 0.522 123.312 122.820 -0.049 0.000 1.858 321 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 321 A C 2.166 179.647 177.584 -0.172 0.000 1.190 321 A CA 2.013 53.992 52.037 -0.096 0.000 0.617 321 A CB -0.629 18.333 19.000 -0.063 0.000 0.827 321 A HN 0.690 nan 8.150 nan 0.000 0.443 322 Q N -0.325 119.404 119.800 -0.118 0.000 2.172 322 Q HA 0.257 4.597 4.340 -0.000 0.000 0.200 322 Q C 1.824 177.692 176.000 -0.220 0.000 0.964 322 Q CA 1.785 57.496 55.803 -0.154 0.000 0.855 322 Q CB -0.810 27.908 28.738 -0.032 0.000 0.918 322 Q HN 0.442 nan 8.270 nan 0.000 0.444 323 A N 0.433 123.101 122.820 -0.254 0.000 1.933 323 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 323 A C 2.249 179.569 177.584 -0.440 0.000 1.175 323 A CA 1.321 53.160 52.037 -0.330 0.000 0.628 323 A CB -1.058 17.646 19.000 -0.492 0.000 0.814 323 A HN 0.606 nan 8.150 nan 0.000 0.444 324 C N -1.176 117.788 119.300 -0.560 0.000 2.457 324 C HA 0.149 4.609 4.460 -0.000 0.000 0.278 324 C C 3.296 178.056 174.990 -0.383 0.000 1.309 324 C CA 0.565 59.343 59.018 -0.400 0.000 1.735 324 C CB -1.233 26.314 27.740 -0.322 0.000 1.992 324 C HN 0.705 nan 8.230 nan 0.000 0.493 325 A N 0.468 122.970 122.820 -0.530 0.000 1.877 325 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 325 A C 2.278 179.347 177.584 -0.859 0.000 1.186 325 A CA 2.123 53.564 52.037 -0.994 0.000 0.620 325 A CB -0.764 17.521 19.000 -1.191 0.000 0.822 325 A HN 0.349 nan 8.150 nan 0.000 0.443 326 V N 0.956 120.578 119.914 -0.486 0.000 2.295 326 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 326 V C 2.260 178.158 176.094 -0.327 0.000 1.049 326 V CA 2.268 64.375 62.300 -0.322 0.000 1.024 326 V CB -1.113 30.649 31.823 -0.100 0.000 0.648 326 V HN 0.558 nan 8.190 nan 0.000 0.447 327 N N 0.117 118.717 118.700 -0.166 0.000 2.166 327 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 327 N C 1.785 177.176 175.510 -0.197 0.000 1.019 327 N CA 1.327 54.338 53.050 -0.066 0.000 0.856 327 N CB -0.316 38.265 38.487 0.156 0.000 0.993 327 N HN 0.487 nan 8.380 nan 0.000 0.426 328 K N 0.376 120.635 120.400 -0.235 0.000 2.103 328 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 328 K C 1.540 178.066 176.600 -0.124 0.000 1.052 328 K CA 0.976 57.172 56.287 -0.152 0.000 0.945 328 K CB 0.064 32.484 32.500 -0.133 0.000 0.722 328 K HN 0.110 nan 8.250 nan 0.000 0.443 329 D N 0.424 120.668 120.400 -0.260 0.000 2.091 329 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 329 D C 1.944 178.137 176.300 -0.178 0.000 0.980 329 D CA 1.062 55.015 54.000 -0.078 0.000 0.831 329 D CB 0.160 40.908 40.800 -0.087 0.000 0.987 329 D HN 0.174 nan 8.370 nan 0.000 0.460 330 L N -0.135 120.844 121.223 -0.407 0.000 2.156 330 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 330 L C 1.893 178.492 176.870 -0.451 0.000 1.095 330 L CA 0.973 55.475 54.840 -0.563 0.000 0.770 330 L CB -0.315 41.031 42.059 -1.188 0.000 0.914 330 L HN 0.293 nan 8.230 nan 0.000 0.439 331 G N -0.737 107.815 108.800 -0.412 0.000 2.148 331 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 331 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 331 G C -0.082 174.814 174.900 -0.007 0.000 0.981 331 G CA 0.113 45.123 45.100 -0.151 0.000 0.670 331 G HN 0.354 nan 8.290 nan 0.000 0.528 332 W N 0.581 121.899 121.300 0.030 0.000 2.112 332 W HA 0.601 5.261 4.660 -0.000 0.000 0.349 332 W C 0.112 176.649 176.519 0.030 0.000 1.289 332 W CA -2.180 55.184 57.345 0.032 0.000 1.256 332 W CB 0.263 29.745 29.460 0.038 0.000 1.148 332 W HN 0.088 nan 8.180 nan 0.000 0.590 333 D N 3.657 124.236 120.400 0.298 0.000 2.412 333 D HA 0.000 4.640 4.640 -0.000 0.000 0.257 333 D C -0.935 175.462 176.300 0.160 0.000 1.217 333 D CA -1.564 52.539 54.000 0.172 0.000 0.897 333 D CB 1.101 41.958 40.800 0.096 0.000 1.132 333 D HN 0.183 nan 8.370 nan 0.000 0.493 334 P HA -0.114 nan 4.420 nan 0.000 0.230 334 P C 1.046 178.385 177.300 0.064 0.000 1.158 334 P CA 0.556 63.745 63.100 0.149 0.000 0.769 334 P CB 0.089 31.884 31.700 0.158 0.000 0.807 335 S N 0.435 116.158 115.700 0.039 0.000 2.481 335 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 335 S C 1.805 176.391 174.600 -0.023 0.000 0.996 335 S CA 0.560 58.763 58.200 0.005 0.000 0.942 335 S CB -1.332 61.872 63.200 0.006 0.000 0.768 335 S HN 0.376 nan 8.310 nan 0.000 0.520 336 I N -0.923 119.624 120.570 -0.038 0.000 3.904 336 I HA 0.448 4.618 4.170 -0.000 0.000 0.333 336 I C -0.698 175.335 176.117 -0.139 0.000 1.361 336 I CA -0.455 60.797 61.300 -0.080 0.000 1.116 336 I CB 0.359 38.310 38.000 -0.082 0.000 1.028 336 I HN -0.029 nan 8.210 nan 0.000 0.398 337 V N 3.339 123.179 119.914 -0.122 0.000 2.347 337 V HA 0.347 4.467 4.120 -0.000 0.000 0.280 337 V C -0.113 175.945 176.094 -0.060 0.000 1.021 337 V CA -0.526 61.682 62.300 -0.153 0.000 0.847 337 V CB 0.699 32.449 31.823 -0.122 0.000 0.990 337 V HN 0.564 nan 8.190 nan 0.000 0.444 338 N N 2.919 121.587 118.700 -0.054 0.000 2.738 338 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 338 N C 0.967 176.458 175.510 -0.032 0.000 1.047 338 N CA 0.866 53.906 53.050 -0.016 0.000 0.707 338 N CB -1.234 37.257 38.487 0.007 0.000 0.937 338 N HN 0.447 nan 8.380 nan 0.000 0.545 339 V N -0.025 119.865 119.914 -0.040 0.000 2.324 339 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 339 V C 1.556 177.619 176.094 -0.052 0.000 1.060 339 V CA 1.974 64.244 62.300 -0.050 0.000 1.042 339 V CB -0.131 31.661 31.823 -0.053 0.000 0.650 339 V HN 0.500 nan 8.190 nan 0.000 0.450 340 N N 0.211 118.894 118.700 -0.027 0.000 2.322 340 N HA 0.311 5.051 4.740 -0.000 0.000 0.216 340 N C 0.666 176.237 175.510 0.103 0.000 1.144 340 N CA 0.916 53.947 53.050 -0.032 0.000 0.830 340 N CB 0.427 38.858 38.487 -0.094 0.000 1.034 340 N HN 0.579 nan 8.380 nan 0.000 0.484 341 G N -1.127 107.695 108.800 0.036 0.000 2.725 341 G HA2 0.098 4.058 3.960 -0.000 0.000 0.220 341 G HA3 0.098 4.058 3.960 -0.000 0.000 0.220 341 G C -0.117 174.816 174.900 0.054 0.000 1.357 341 G CA -0.538 44.579 45.100 0.027 0.000 0.866 341 G HN 0.579 nan 8.290 nan 0.000 0.548 342 G N -3.083 105.738 108.800 0.035 0.000 2.846 342 G HA2 0.792 4.752 3.960 -0.000 0.000 0.299 342 G HA3 0.792 4.752 3.960 -0.000 0.000 0.299 342 G C 0.977 175.914 174.900 0.062 0.000 1.242 342 G CA 1.159 46.293 45.100 0.056 0.000 0.800 342 G HN 2.039 nan 8.290 nan 0.000 0.538 343 A N -0.708 122.154 122.820 0.070 0.000 2.015 343 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 343 A C 2.306 179.955 177.584 0.107 0.000 1.163 343 A CA 1.388 53.469 52.037 0.074 0.000 0.646 343 A CB -0.582 18.430 19.000 0.020 0.000 0.806 343 A HN 0.511 nan 8.150 nan 0.000 0.448 344 I N -0.365 120.261 120.570 0.092 0.000 2.163 344 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 344 I C 2.873 179.060 176.117 0.118 0.000 1.085 344 I CA 1.433 62.799 61.300 0.109 0.000 1.347 344 I CB -0.226 37.832 38.000 0.097 0.000 1.044 344 I HN 0.382 nan 8.210 nan 0.000 0.408 345 A N 0.348 123.204 122.820 0.060 0.000 1.887 345 A HA 0.052 4.372 4.320 -0.000 0.000 0.212 345 A C 2.210 179.853 177.584 0.098 0.000 1.198 345 A CA 0.726 52.761 52.037 -0.003 0.000 0.628 345 A CB -0.493 18.488 19.000 -0.032 0.000 0.847 345 A HN 0.298 nan 8.150 nan 0.000 0.449 346 I N -0.944 119.693 120.570 0.112 0.000 2.233 346 I HA 0.213 4.382 4.170 -0.000 0.000 0.243 346 I C 1.331 177.562 176.117 0.190 0.000 1.093 346 I CA 1.191 62.534 61.300 0.072 0.000 1.380 346 I CB -0.252 37.719 38.000 -0.048 0.000 1.067 346 I HN 0.508 nan 8.210 nan 0.000 0.413 347 G N -0.478 108.442 108.800 0.201 0.000 2.357 347 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.643 347 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.643 347 G C -1.369 173.560 174.900 0.048 0.000 1.358 347 G CA -0.810 44.291 45.100 0.002 0.000 0.986 347 G HN 0.286 nan 8.290 nan 0.000 0.620 348 H N 1.154 120.137 119.070 -0.144 0.000 2.607 348 H HA 0.563 5.119 4.556 -0.000 0.000 0.248 348 H C -2.410 172.864 175.328 -0.089 0.000 1.355 348 H CA -1.700 54.292 56.048 -0.094 0.000 1.524 348 H CB 1.569 31.275 29.762 -0.094 0.000 1.563 348 H HN 0.408 nan 8.280 nan 0.000 0.509 349 P HA 0.077 nan 4.420 nan 0.000 0.277 349 P C 1.227 178.305 177.300 -0.369 0.000 1.354 349 P CA -0.011 62.942 63.100 -0.244 0.000 0.891 349 P CB 0.531 32.151 31.700 -0.134 0.000 1.058 350 I N 2.721 123.027 120.570 -0.440 0.000 2.094 350 I HA -0.354 3.816 4.170 -0.000 0.000 0.236 350 I C 2.526 178.503 176.117 -0.234 0.000 1.016 350 I CA 2.443 63.486 61.300 -0.429 0.000 1.294 350 I CB -1.266 36.612 38.000 -0.204 0.000 1.006 350 I HN 0.359 nan 8.210 nan 0.000 0.397 351 G N -0.373 108.339 108.800 -0.146 0.000 2.432 351 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 351 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 351 G C 1.647 176.491 174.900 -0.094 0.000 1.135 351 G CA 0.798 45.840 45.100 -0.095 0.000 0.767 351 G HN 0.572 nan 8.290 nan 0.000 0.550 352 A N 0.060 122.814 122.820 -0.111 0.000 2.178 352 A HA 0.318 4.638 4.320 -0.000 0.000 0.211 352 A C 2.405 179.950 177.584 -0.065 0.000 1.157 352 A CA 1.476 53.460 52.037 -0.089 0.000 0.780 352 A CB -0.342 18.600 19.000 -0.096 0.000 0.828 352 A HN 0.328 nan 8.150 nan 0.000 0.476 353 S N 0.065 115.718 115.700 -0.079 0.000 2.383 353 S HA -0.090 4.379 4.470 -0.000 0.000 0.229 353 S C 2.013 176.643 174.600 0.049 0.000 1.030 353 S CA 1.882 60.080 58.200 -0.003 0.000 1.002 353 S CB -0.484 62.732 63.200 0.027 0.000 0.829 353 S HN 0.666 nan 8.310 nan 0.000 0.467 354 G N 0.246 109.068 108.800 0.037 0.000 2.422 354 G HA2 0.046 4.006 3.960 -0.000 0.000 0.218 354 G HA3 0.046 4.006 3.960 -0.000 0.000 0.218 354 G C 1.552 176.467 174.900 0.025 0.000 1.140 354 G CA 0.815 45.941 45.100 0.044 0.000 0.775 354 G HN 0.658 nan 8.290 nan 0.000 0.545 355 A N 0.097 122.918 122.820 0.001 0.000 2.016 355 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 355 A C 2.347 179.942 177.584 0.018 0.000 1.162 355 A CA 1.171 53.207 52.037 -0.001 0.000 0.662 355 A CB -0.287 18.696 19.000 -0.028 0.000 0.812 355 A HN 0.206 nan 8.150 nan 0.000 0.450 356 R N 0.853 121.361 120.500 0.014 0.000 2.070 356 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 356 R C 2.060 178.391 176.300 0.050 0.000 1.137 356 R CA 2.119 58.231 56.100 0.021 0.000 0.945 356 R CB -0.784 29.520 30.300 0.007 0.000 0.845 356 R HN 0.737 nan 8.270 nan 0.000 0.430 357 I N -1.626 118.980 120.570 0.060 0.000 2.493 357 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 357 I C 2.361 178.525 176.117 0.078 0.000 1.160 357 I CA 1.061 62.405 61.300 0.073 0.000 1.445 357 I CB -0.374 37.670 38.000 0.074 0.000 1.086 357 I HN 0.062 nan 8.210 nan 0.000 0.433 358 L N 1.398 122.662 121.223 0.069 0.000 2.046 358 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 358 L C 2.477 179.408 176.870 0.102 0.000 1.077 358 L CA 1.716 56.597 54.840 0.068 0.000 0.747 358 L CB -0.587 41.500 42.059 0.047 0.000 0.896 358 L HN 0.429 nan 8.230 nan 0.000 0.432 359 N N -0.879 117.902 118.700 0.136 0.000 2.084 359 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 359 N C 1.577 177.281 175.510 0.324 0.000 1.030 359 N CA 2.077 55.280 53.050 0.254 0.000 0.849 359 N CB -0.171 38.445 38.487 0.216 0.000 1.012 359 N HN 0.387 nan 8.380 nan 0.000 0.423 360 T N 2.927 117.613 114.554 0.220 0.000 2.720 360 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 360 T C 2.001 176.809 174.700 0.179 0.000 1.037 360 T CA 0.521 62.758 62.100 0.229 0.000 1.144 360 T CB -0.309 68.683 68.868 0.205 0.000 0.864 360 T HN 0.175 nan 8.240 nan 0.000 0.444 361 L N 0.615 121.911 121.223 0.122 0.000 1.989 361 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 361 L C 2.438 179.342 176.870 0.058 0.000 1.071 361 L CA 1.732 56.613 54.840 0.069 0.000 0.749 361 L CB -0.532 41.554 42.059 0.047 0.000 0.890 361 L HN 0.331 nan 8.230 nan 0.000 0.431 362 L N -1.323 119.931 121.223 0.052 0.000 2.017 362 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 362 L C 2.499 179.294 176.870 -0.126 0.000 1.073 362 L CA 1.408 56.209 54.840 -0.065 0.000 0.745 362 L CB -0.590 41.382 42.059 -0.145 0.000 0.894 362 L HN 0.164 nan 8.230 nan 0.000 0.432 363 F N -0.054 119.912 119.950 0.028 0.000 2.367 363 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 363 F C 2.558 178.361 175.800 0.006 0.000 1.094 363 F CA 0.985 58.998 58.000 0.023 0.000 1.409 363 F CB -0.097 38.926 39.000 0.039 0.000 1.064 363 F HN 0.055 nan 8.300 nan 0.000 0.528 364 E N 0.317 120.608 120.200 0.151 0.000 2.076 364 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 364 E C 2.167 178.780 176.600 0.021 0.000 0.979 364 E CA 1.159 57.597 56.400 0.063 0.000 0.807 364 E CB -0.231 29.491 29.700 0.037 0.000 0.761 364 E HN 0.298 nan 8.360 nan 0.000 0.454 365 M N 0.144 119.747 119.600 0.006 0.000 2.108 365 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 365 M C 2.340 178.625 176.300 -0.026 0.000 1.066 365 M CA 1.765 57.055 55.300 -0.018 0.000 1.107 365 M CB -0.206 32.379 32.600 -0.025 0.000 1.356 365 M HN 0.008 nan 8.290 nan 0.000 0.406 366 K N 0.169 120.548 120.400 -0.035 0.000 2.057 366 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 366 K C 2.116 178.714 176.600 -0.002 0.000 1.050 366 K CA 1.315 57.581 56.287 -0.036 0.000 0.935 366 K CB -0.042 32.411 32.500 -0.078 0.000 0.715 366 K HN 0.166 nan 8.250 nan 0.000 0.439 367 R N 0.797 121.310 120.500 0.023 0.000 2.090 367 R HA -0.097 4.243 4.340 -0.000 0.000 0.228 367 R C 2.082 178.383 176.300 0.001 0.000 1.110 367 R CA 1.664 57.778 56.100 0.023 0.000 0.973 367 R CB 0.011 30.333 30.300 0.036 0.000 0.869 367 R HN 0.242 nan 8.270 nan 0.000 0.440 368 R N -1.452 119.043 120.500 -0.008 0.000 2.334 368 R HA 0.233 4.573 4.340 -0.000 0.000 0.212 368 R C 0.538 176.826 176.300 -0.021 0.000 0.897 368 R CA 0.589 56.679 56.100 -0.017 0.000 1.056 368 R CB 0.453 30.738 30.300 -0.024 0.000 1.046 368 R HN 0.201 nan 8.270 nan 0.000 0.513 369 G N 0.784 109.572 108.800 -0.021 0.000 2.248 369 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.263 369 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.263 369 G C 0.041 174.921 174.900 -0.034 0.000 1.082 369 G CA -0.024 45.061 45.100 -0.025 0.000 0.863 369 G HN 0.647 nan 8.290 nan 0.000 0.495 370 A N -0.460 122.339 122.820 -0.036 0.000 2.362 370 A HA 0.758 5.078 4.320 -0.000 0.000 0.276 370 A C 1.298 178.851 177.584 -0.052 0.000 1.153 370 A CA 0.500 52.509 52.037 -0.047 0.000 0.813 370 A CB 0.396 19.369 19.000 -0.045 0.000 1.081 370 A HN 0.565 nan 8.150 nan 0.000 0.507 371 R N 1.550 122.006 120.500 -0.074 0.000 2.051 371 R HA 0.016 4.356 4.340 -0.000 0.000 0.225 371 R C 0.066 176.309 176.300 -0.096 0.000 1.155 371 R CA 1.103 57.153 56.100 -0.083 0.000 0.945 371 R CB -0.135 30.097 30.300 -0.113 0.000 0.840 371 R HN 0.663 nan 8.270 nan 0.000 0.432 372 K N 0.202 120.495 120.400 -0.178 0.000 2.164 372 K HA 0.503 4.823 4.320 -0.000 0.000 0.258 372 K C -0.445 176.114 176.600 -0.068 0.000 0.951 372 K CA -0.493 55.651 56.287 -0.237 0.000 0.844 372 K CB 2.136 34.200 32.500 -0.726 0.000 1.099 372 K HN 0.218 nan 8.250 nan 0.000 0.435 373 G N 1.457 110.317 108.800 0.099 0.000 2.690 373 G HA2 0.660 4.620 3.960 -0.000 0.000 0.291 373 G HA3 0.660 4.620 3.960 -0.000 0.000 0.291 373 G C -2.044 172.965 174.900 0.182 0.000 1.403 373 G CA -0.671 44.483 45.100 0.090 0.000 0.864 373 G HN 0.504 nan 8.290 nan 0.000 0.480 374 L N 0.288 121.561 121.223 0.085 0.000 2.455 374 L HA 0.876 5.216 4.340 -0.000 0.000 0.264 374 L C -0.405 176.482 176.870 0.029 0.000 0.968 374 L CA -0.776 54.122 54.840 0.098 0.000 0.827 374 L CB 2.018 44.156 42.059 0.132 0.000 1.317 374 L HN 0.962 nan 8.230 nan 0.000 0.407 375 A N 2.422 125.283 122.820 0.069 0.000 2.356 375 A HA 0.893 5.213 4.320 -0.000 0.000 0.323 375 A C -0.674 176.971 177.584 0.102 0.000 1.119 375 A CA -0.403 51.672 52.037 0.063 0.000 0.790 375 A CB 1.995 21.035 19.000 0.066 0.000 1.273 375 A HN 0.685 nan 8.150 nan 0.000 0.452 376 T N 0.510 115.129 114.554 0.108 0.000 3.087 376 T HA 0.542 4.891 4.350 -0.000 0.000 0.351 376 T C -2.013 172.763 174.700 0.127 0.000 1.520 376 T CA -0.335 61.849 62.100 0.139 0.000 1.111 376 T CB 0.384 69.368 68.868 0.195 0.000 1.353 376 T HN 0.647 nan 8.240 nan 0.000 0.481 377 L N 3.360 124.657 121.223 0.124 0.000 2.388 377 L HA 0.739 5.079 4.340 -0.000 0.000 0.264 377 L C 0.431 177.367 176.870 0.110 0.000 0.998 377 L CA -0.871 54.038 54.840 0.113 0.000 0.817 377 L CB 1.628 43.761 42.059 0.123 0.000 1.338 377 L HN 0.939 nan 8.230 nan 0.000 0.414 378 C N 1.173 120.530 119.300 0.095 0.000 2.463 378 C HA 0.798 5.258 4.460 -0.000 0.000 0.380 378 C C 0.106 175.165 174.990 0.114 0.000 1.264 378 C CA -0.871 58.204 59.018 0.096 0.000 2.161 378 C CB -0.651 27.139 27.740 0.083 0.000 2.515 378 C HN 0.632 nan 8.230 nan 0.000 0.565 379 I N 3.294 123.933 120.570 0.116 0.000 2.433 379 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 379 I C 1.144 177.338 176.117 0.129 0.000 1.001 379 I CA -0.258 61.117 61.300 0.124 0.000 1.119 379 I CB 1.511 39.581 38.000 0.116 0.000 1.289 379 I HN 1.014 nan 8.210 nan 0.000 0.438 380 G N 2.753 111.634 108.800 0.134 0.000 2.554 380 G HA2 0.374 4.334 3.960 -0.000 0.000 0.238 380 G HA3 0.374 4.334 3.960 -0.000 0.000 0.238 380 G C 0.982 175.972 174.900 0.149 0.000 1.259 380 G CA 0.472 45.653 45.100 0.135 0.000 0.843 380 G HN 1.168 nan 8.290 nan 0.000 0.582 381 G N -0.630 108.289 108.800 0.198 0.000 2.205 381 G HA2 0.230 4.190 3.960 -0.000 0.000 0.261 381 G HA3 0.230 4.190 3.960 -0.000 0.000 0.261 381 G C 1.230 176.279 174.900 0.248 0.000 0.980 381 G CA 0.992 46.288 45.100 0.327 0.000 0.632 381 G HN 2.774 nan 8.290 nan 0.000 0.533 382 G N -1.036 107.864 108.800 0.166 0.000 2.842 382 G HA2 0.183 4.143 3.960 -0.000 0.000 0.242 382 G HA3 0.183 4.143 3.960 -0.000 0.000 0.242 382 G C -0.210 174.742 174.900 0.087 0.000 1.135 382 G CA 0.722 45.889 45.100 0.112 0.000 1.048 382 G HN 1.225 nan 8.290 nan 0.000 0.530 383 M N -0.890 118.766 119.600 0.095 0.000 2.683 383 M HA 0.736 5.216 4.480 -0.000 0.000 0.274 383 M C 0.128 176.482 176.300 0.091 0.000 1.272 383 M CA -0.363 54.989 55.300 0.087 0.000 0.833 383 M CB 2.607 35.264 32.600 0.096 0.000 1.708 383 M HN 0.847 nan 8.290 nan 0.000 0.463 384 G N 0.398 109.252 108.800 0.090 0.000 2.731 384 G HA2 0.619 4.579 3.960 -0.000 0.000 0.298 384 G HA3 0.619 4.579 3.960 -0.000 0.000 0.298 384 G C -2.367 172.603 174.900 0.117 0.000 1.424 384 G CA -0.491 44.669 45.100 0.099 0.000 1.029 384 G HN 0.557 nan 8.290 nan 0.000 0.518 385 V N 0.854 120.851 119.914 0.139 0.000 2.715 385 V HA 0.949 5.068 4.120 -0.000 0.000 0.310 385 V C -0.205 175.994 176.094 0.174 0.000 1.054 385 V CA -0.061 62.348 62.300 0.182 0.000 0.928 385 V CB 1.697 33.636 31.823 0.194 0.000 1.007 385 V HN 1.713 nan 8.190 nan 0.000 0.437 386 A N 6.677 129.619 122.820 0.205 0.000 2.547 386 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 386 A C -1.123 176.589 177.584 0.214 0.000 1.056 386 A CA -0.592 51.554 52.037 0.181 0.000 0.688 386 A CB 1.900 20.990 19.000 0.151 0.000 1.282 386 A HN 1.117 nan 8.150 nan 0.000 0.400 387 M N 1.707 121.411 119.600 0.173 0.000 2.393 387 M HA 0.558 5.038 4.480 -0.000 0.000 0.299 387 M C -1.801 174.566 176.300 0.111 0.000 1.103 387 M CA -0.264 55.135 55.300 0.166 0.000 0.910 387 M CB 1.660 34.344 32.600 0.140 0.000 1.659 387 M HN 0.702 nan 8.290 nan 0.000 0.445 388 C N 5.430 124.764 119.300 0.058 0.000 2.303 388 C HA 0.670 5.130 4.460 -0.000 0.000 0.326 388 C C -0.443 174.591 174.990 0.072 0.000 1.285 388 C CA -0.810 58.226 59.018 0.030 0.000 1.675 388 C CB 0.207 27.780 27.740 -0.279 0.000 2.289 388 C HN 0.597 nan 8.230 nan 0.000 0.512 389 I N 3.242 123.930 120.570 0.198 0.000 2.406 389 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 389 I C 0.017 176.311 176.117 0.295 0.000 0.999 389 I CA -0.206 61.205 61.300 0.184 0.000 1.124 389 I CB 1.345 39.407 38.000 0.104 0.000 1.289 389 I HN 0.722 nan 8.210 nan 0.000 0.441 390 E N 4.098 124.468 120.200 0.282 0.000 2.183 390 E HA 0.479 4.829 4.350 -0.000 0.000 0.271 390 E C -0.501 176.163 176.600 0.108 0.000 0.919 390 E CA -0.445 56.098 56.400 0.239 0.000 0.781 390 E CB 1.695 31.604 29.700 0.348 0.000 1.140 390 E HN 0.686 nan 8.360 nan 0.000 0.402 391 S N 3.779 119.509 115.700 0.050 0.000 2.617 391 S HA 0.432 4.902 4.470 -0.000 0.000 0.269 391 S C 0.346 174.957 174.600 0.018 0.000 1.292 391 S CA -0.817 57.392 58.200 0.016 0.000 1.010 391 S CB 0.811 64.005 63.200 -0.011 0.000 0.944 391 S HN 0.463 nan 8.310 nan 0.000 0.536 392 L N 0.000 121.228 121.223 0.008 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 42.064 42.059 0.009 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502