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 1dm3_1_C DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLXGSGL 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 0.000 174.615 174.600 0.025 0.000 1.055 4 S CA 0.000 58.215 58.200 0.026 0.000 1.107 4 S CB 0.000 63.216 63.200 0.026 0.000 0.593 5 I N 4.472 125.059 120.570 0.027 0.000 2.377 5 I HA 0.772 4.942 4.170 0.000 0.000 0.293 5 I C 0.166 176.295 176.117 0.019 0.000 0.987 5 I CA -1.111 60.203 61.300 0.023 0.000 1.185 5 I CB 1.284 39.299 38.000 0.024 0.000 1.341 5 I HN 0.652 nan 8.210 nan 0.000 0.455 6 V N 4.138 124.059 119.914 0.013 0.000 3.113 6 V HA 0.648 4.768 4.120 0.000 0.000 0.316 6 V C -0.237 175.856 176.094 -0.001 0.000 1.125 6 V CA -0.926 61.379 62.300 0.008 0.000 1.026 6 V CB 2.496 34.323 31.823 0.006 0.000 1.080 6 V HN 0.458 nan 8.190 nan 0.000 0.444 7 I N 2.533 123.097 120.570 -0.009 0.000 2.282 7 I HA 0.463 4.633 4.170 0.000 0.000 0.290 7 I C 1.466 177.569 176.117 -0.024 0.000 1.090 7 I CA 0.005 61.293 61.300 -0.019 0.000 1.231 7 I CB 1.159 39.140 38.000 -0.031 0.000 1.434 7 I HN 0.905 nan 8.210 nan 0.000 0.487 8 A N 4.678 127.492 122.820 -0.011 0.000 1.877 8 A HA -0.057 4.263 4.320 0.000 0.000 0.216 8 A C 1.159 178.739 177.584 -0.006 0.000 1.186 8 A CA 1.726 53.759 52.037 -0.006 0.000 0.620 8 A CB -0.144 18.859 19.000 0.004 0.000 0.822 8 A HN 0.676 nan 8.150 nan 0.000 0.443 9 S N -3.707 111.998 115.700 0.008 0.000 2.671 9 S HA 0.802 5.272 4.470 0.000 0.000 0.277 9 S C -0.691 173.951 174.600 0.070 0.000 1.165 9 S CA -0.114 58.111 58.200 0.042 0.000 0.822 9 S CB 1.334 64.576 63.200 0.069 0.000 1.150 9 S HN 1.799 nan 8.310 nan 0.000 0.479 10 A N -0.245 122.684 122.820 0.182 0.000 2.605 10 A HA 0.988 5.308 4.320 0.000 0.000 0.294 10 A C -0.867 176.908 177.584 0.318 0.000 1.062 10 A CA -0.383 51.791 52.037 0.229 0.000 0.682 10 A CB 0.818 19.946 19.000 0.213 0.000 1.278 10 A HN 2.363 nan 8.150 nan 0.000 0.410 11 A N 0.760 123.689 122.820 0.181 0.000 2.605 11 A HA 0.909 5.230 4.320 0.000 0.000 0.294 11 A C -0.736 176.881 177.584 0.056 0.000 1.062 11 A CA -0.093 51.998 52.037 0.090 0.000 0.682 11 A CB 1.291 20.325 19.000 0.056 0.000 1.278 11 A HN 2.055 nan 8.150 nan 0.000 0.410 12 R N -0.040 120.473 120.500 0.021 0.000 2.698 12 R HA 0.757 5.097 4.340 0.000 0.000 0.275 12 R C -0.247 176.062 176.300 0.015 0.000 1.001 12 R CA 0.128 56.237 56.100 0.015 0.000 0.896 12 R CB 1.423 31.735 30.300 0.020 0.000 1.218 12 R HN 1.032 nan 8.270 nan 0.000 0.462 13 T N 0.019 114.580 114.554 0.011 0.000 2.788 13 T HA 0.550 4.901 4.350 0.000 0.000 0.287 13 T C 0.798 175.551 174.700 0.089 0.000 1.007 13 T CA -0.259 61.874 62.100 0.056 0.000 1.005 13 T CB 0.964 69.814 68.868 -0.030 0.000 1.012 13 T HN 0.786 nan 8.240 nan 0.000 0.530 14 A N 0.774 123.691 122.820 0.161 0.000 2.386 14 A HA 0.519 4.839 4.320 0.000 0.000 0.246 14 A C 0.226 177.895 177.584 0.141 0.000 1.089 14 A CA -0.719 51.376 52.037 0.096 0.000 0.790 14 A CB -0.104 18.944 19.000 0.080 0.000 1.042 14 A HN 0.859 nan 8.150 nan 0.000 0.497 15 V N 1.669 121.597 119.914 0.024 0.000 2.364 15 V HA 0.475 4.595 4.120 0.000 0.000 0.272 15 V C 1.162 177.225 176.094 -0.051 0.000 1.036 15 V CA 0.009 62.328 62.300 0.033 0.000 0.880 15 V CB 0.604 32.420 31.823 -0.010 0.000 0.991 15 V HN 1.116 nan 8.190 nan 0.000 0.460 16 G N 3.676 112.427 108.800 -0.081 0.000 2.569 16 G HA2 0.388 4.349 3.960 0.000 0.000 0.249 16 G HA3 0.388 4.349 3.960 0.000 0.000 0.249 16 G C 0.093 174.919 174.900 -0.123 0.000 1.216 16 G CA -0.248 44.664 45.100 -0.313 0.000 0.845 16 G HN 0.650 nan 8.290 nan 0.000 0.568 17 S N -0.558 115.083 115.700 -0.099 0.000 2.652 17 S HA 0.356 4.826 4.470 0.000 0.000 0.270 17 S C -0.263 174.363 174.600 0.045 0.000 1.243 17 S CA -0.452 57.738 58.200 -0.018 0.000 0.999 17 S CB 1.004 64.270 63.200 0.110 0.000 0.973 17 S HN 0.426 nan 8.310 nan 0.000 0.544 18 F N 3.382 123.259 119.950 -0.121 0.000 2.590 18 F HA 0.068 4.595 4.527 0.000 0.000 0.389 18 F C 1.009 176.791 175.800 -0.030 0.000 1.049 18 F CA -0.341 57.615 58.000 -0.072 0.000 1.199 18 F CB -0.902 38.059 39.000 -0.065 0.000 1.058 18 F HN 0.609 nan 8.300 nan 0.000 0.556 19 N N 2.821 121.344 118.700 -0.295 0.000 2.735 19 N HA -0.194 4.546 4.740 0.000 0.000 0.248 19 N C 0.326 175.754 175.510 -0.136 0.000 1.083 19 N CA 0.931 53.795 53.050 -0.310 0.000 0.703 19 N CB -1.319 36.879 38.487 -0.481 0.000 1.005 19 N HN 0.814 nan 8.380 nan 0.000 0.550 20 G N -0.424 108.330 108.800 -0.078 0.000 3.271 20 G HA2 0.623 4.584 3.960 0.000 0.000 0.174 20 G HA3 0.623 4.584 3.960 0.000 0.000 0.174 20 G C 1.118 175.961 174.900 -0.095 0.000 1.385 20 G CA 0.436 45.492 45.100 -0.074 0.000 0.979 20 G HN 0.277 nan 8.290 nan 0.000 0.610 21 A N -0.469 122.230 122.820 -0.202 0.000 1.892 21 A HA 0.022 4.343 4.320 0.000 0.000 0.218 21 A C 1.758 179.301 177.584 -0.068 0.000 1.188 21 A CA 1.777 53.655 52.037 -0.264 0.000 0.631 21 A CB -0.579 18.050 19.000 -0.620 0.000 0.822 21 A HN 0.363 nan 8.150 nan 0.000 0.447 22 F N -0.537 119.394 119.950 -0.032 0.000 2.660 22 F HA 0.461 4.989 4.527 0.000 0.000 0.302 22 F C 2.181 177.945 175.800 -0.060 0.000 1.103 22 F CA -0.805 57.156 58.000 -0.065 0.000 1.340 22 F CB -1.178 37.739 39.000 -0.137 0.000 1.048 22 F HN 0.256 nan 8.300 nan 0.000 0.551 23 A N 0.563 123.436 122.820 0.088 0.000 1.985 23 A HA -0.270 4.050 4.320 0.000 0.000 0.223 23 A C 1.941 179.531 177.584 0.011 0.000 1.189 23 A CA 2.178 54.218 52.037 0.005 0.000 0.658 23 A CB -0.521 18.455 19.000 -0.041 0.000 0.820 23 A HN 0.408 nan 8.150 nan 0.000 0.464 24 N N -0.751 117.971 118.700 0.037 0.000 2.282 24 N HA 0.077 4.817 4.740 0.000 0.000 0.240 24 N C -0.898 174.625 175.510 0.022 0.000 1.182 24 N CA 0.127 53.191 53.050 0.024 0.000 0.874 24 N CB 0.659 39.160 38.487 0.023 0.000 1.126 24 N HN 0.278 nan 8.380 nan 0.000 0.516 25 T N 2.909 117.471 114.554 0.014 0.000 2.749 25 T HA 0.310 4.660 4.350 0.000 0.000 0.287 25 T C -2.537 172.084 174.700 -0.132 0.000 0.970 25 T CA -1.298 60.768 62.100 -0.057 0.000 0.980 25 T CB 1.960 70.740 68.868 -0.146 0.000 0.924 25 T HN 0.029 nan 8.240 nan 0.000 0.456 26 P HA 0.224 nan 4.420 nan 0.000 0.271 26 P C 0.685 177.828 177.300 -0.261 0.000 1.216 26 P CA -0.269 62.724 63.100 -0.178 0.000 0.771 26 P CB 0.612 32.186 31.700 -0.211 0.000 0.864 27 A N 4.225 126.952 122.820 -0.155 0.000 1.927 27 A HA -0.273 4.047 4.320 0.000 0.000 0.220 27 A C 2.032 179.530 177.584 -0.144 0.000 1.185 27 A CA 2.108 54.052 52.037 -0.155 0.000 0.639 27 A CB -1.916 17.044 19.000 -0.067 0.000 0.820 27 A HN 0.810 nan 8.150 nan 0.000 0.451 28 H N -0.959 118.067 119.070 -0.072 0.000 2.457 28 H HA -0.083 4.473 4.556 0.000 0.000 0.297 28 H C 1.600 176.905 175.328 -0.038 0.000 1.092 28 H CA 1.469 57.487 56.048 -0.051 0.000 1.309 28 H CB -0.407 29.339 29.762 -0.027 0.000 1.382 28 H HN 0.669 nan 8.280 nan 0.000 0.535 29 E N 0.980 120.909 120.200 -0.452 0.000 2.047 29 E HA -0.076 4.274 4.350 0.000 0.000 0.191 29 E C 2.703 179.277 176.600 -0.043 0.000 0.987 29 E CA 1.072 57.364 56.400 -0.181 0.000 0.799 29 E CB 0.060 29.677 29.700 -0.138 0.000 0.752 29 E HN 0.412 nan 8.360 nan 0.000 0.449 30 L N 0.419 121.416 121.223 -0.376 0.000 2.042 30 L HA -0.161 4.179 4.340 0.000 0.000 0.210 30 L C 2.607 179.367 176.870 -0.185 0.000 1.076 30 L CA 1.364 55.878 54.840 -0.542 0.000 0.749 30 L CB -0.829 40.810 42.059 -0.700 0.000 0.893 30 L HN 0.240 nan 8.230 nan 0.000 0.432 31 G N -0.412 108.317 108.800 -0.118 0.000 2.421 31 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 31 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 31 G C 1.801 176.705 174.900 0.007 0.000 1.171 31 G CA 0.897 45.970 45.100 -0.045 0.000 0.775 31 G HN 0.465 nan 8.290 nan 0.000 0.543 32 A N 0.454 123.301 122.820 0.045 0.000 1.869 32 A HA -0.171 4.149 4.320 0.000 0.000 0.218 32 A C 2.520 180.137 177.584 0.056 0.000 1.203 32 A CA 2.874 54.949 52.037 0.062 0.000 0.638 32 A CB -1.329 17.724 19.000 0.089 0.000 0.831 32 A HN 0.320 nan 8.150 nan 0.000 0.450 33 T N -0.587 114.023 114.554 0.094 0.000 2.759 33 T HA -0.106 4.244 4.350 0.000 0.000 0.269 33 T C 1.761 176.498 174.700 0.063 0.000 1.042 33 T CA 1.596 63.754 62.100 0.097 0.000 1.140 33 T CB -0.350 68.656 68.868 0.231 0.000 0.864 33 T HN 0.187 nan 8.240 nan 0.000 0.455 34 V N 0.855 120.794 119.914 0.042 0.000 2.719 34 V HA 0.016 4.136 4.120 0.000 0.000 0.252 34 V C 2.217 178.322 176.094 0.019 0.000 1.065 34 V CA 0.880 63.194 62.300 0.024 0.000 1.086 34 V CB -0.526 31.298 31.823 0.001 0.000 0.700 34 V HN 0.501 nan 8.190 nan 0.000 0.467 35 I N -0.096 120.483 120.570 0.015 0.000 2.233 35 I HA -0.168 4.003 4.170 0.000 0.000 0.243 35 I C 2.543 178.670 176.117 0.016 0.000 1.093 35 I CA 1.385 62.691 61.300 0.009 0.000 1.380 35 I CB -0.411 37.592 38.000 0.005 0.000 1.067 35 I HN 0.220 nan 8.210 nan 0.000 0.413 36 S N 0.880 116.592 115.700 0.021 0.000 2.382 36 S HA -0.143 4.327 4.470 0.000 0.000 0.228 36 S C 2.254 176.868 174.600 0.022 0.000 1.027 36 S CA 1.292 59.503 58.200 0.019 0.000 0.991 36 S CB -0.347 62.863 63.200 0.016 0.000 0.823 36 S HN 0.528 nan 8.310 nan 0.000 0.469 37 A N 1.743 124.579 122.820 0.027 0.000 1.858 37 A HA -0.086 4.234 4.320 0.000 0.000 0.216 37 A C 2.493 180.102 177.584 0.042 0.000 1.190 37 A CA 1.882 53.938 52.037 0.032 0.000 0.617 37 A CB -1.252 17.769 19.000 0.035 0.000 0.827 37 A HN 0.546 nan 8.150 nan 0.000 0.443 38 V N -2.173 117.767 119.914 0.043 0.000 2.332 38 V HA -0.210 3.910 4.120 0.000 0.000 0.248 38 V C 2.206 178.323 176.094 0.039 0.000 1.055 38 V CA 1.883 64.213 62.300 0.051 0.000 1.038 38 V CB -1.102 30.748 31.823 0.044 0.000 0.651 38 V HN 0.281 nan 8.190 nan 0.000 0.450 39 L N 1.075 122.314 121.223 0.028 0.000 1.970 39 L HA -0.145 4.195 4.340 0.000 0.000 0.212 39 L C 2.897 179.782 176.870 0.025 0.000 1.071 39 L CA 2.630 57.484 54.840 0.022 0.000 0.751 39 L CB -1.656 40.413 42.059 0.017 0.000 0.889 39 L HN 0.691 nan 8.230 nan 0.000 0.432 40 E N 0.481 120.696 120.200 0.025 0.000 2.110 40 E HA -0.233 4.117 4.350 0.000 0.000 0.193 40 E C 2.071 178.691 176.600 0.033 0.000 0.988 40 E CA 1.079 57.494 56.400 0.024 0.000 0.804 40 E CB -0.097 29.614 29.700 0.019 0.000 0.745 40 E HN 0.476 nan 8.360 nan 0.000 0.458 41 R N -0.102 120.425 120.500 0.045 0.000 2.285 41 R HA 0.019 4.359 4.340 0.000 0.000 0.213 41 R C 1.754 178.088 176.300 0.056 0.000 1.068 41 R CA 0.868 57.005 56.100 0.061 0.000 1.004 41 R CB -0.022 30.335 30.300 0.096 0.000 0.873 41 R HN 0.168 nan 8.270 nan 0.000 0.467 42 A N -0.247 122.598 122.820 0.042 0.000 2.469 42 A HA 0.353 4.673 4.320 0.000 0.000 0.245 42 A C 1.180 178.779 177.584 0.025 0.000 1.221 42 A CA 0.351 52.407 52.037 0.033 0.000 0.946 42 A CB 0.592 19.609 19.000 0.029 0.000 1.049 42 A HN 0.286 nan 8.150 nan 0.000 0.529 43 G N -0.491 108.324 108.800 0.024 0.000 2.198 43 G HA2 -0.138 3.823 3.960 0.000 0.000 0.257 43 G HA3 -0.138 3.823 3.960 0.000 0.000 0.257 43 G C -0.055 174.855 174.900 0.016 0.000 1.042 43 G CA 0.294 45.405 45.100 0.019 0.000 0.791 43 G HN 0.892 nan 8.290 nan 0.000 0.502 44 V N 0.199 120.123 119.914 0.017 0.000 2.581 44 V HA 0.826 4.946 4.120 0.000 0.000 0.303 44 V C 0.822 176.923 176.094 0.013 0.000 1.041 44 V CA -0.396 61.913 62.300 0.014 0.000 0.907 44 V CB 1.769 33.601 31.823 0.014 0.000 0.994 44 V HN 1.124 nan 8.190 nan 0.000 0.442 45 A N 3.189 126.015 122.820 0.011 0.000 2.388 45 A HA 0.654 4.974 4.320 0.000 0.000 0.257 45 A C 1.452 179.042 177.584 0.010 0.000 1.095 45 A CA 0.317 52.361 52.037 0.010 0.000 0.791 45 A CB 0.703 19.709 19.000 0.009 0.000 1.029 45 A HN 1.366 nan 8.150 nan 0.000 0.489 46 A N 2.320 125.146 122.820 0.010 0.000 1.978 46 A HA 0.012 4.333 4.320 0.000 0.000 0.220 46 A C 2.146 179.735 177.584 0.010 0.000 1.170 46 A CA 2.250 54.293 52.037 0.010 0.000 0.636 46 A CB -1.104 17.902 19.000 0.009 0.000 0.810 46 A HN 1.457 nan 8.150 nan 0.000 0.448 47 G N -0.366 108.440 108.800 0.009 0.000 2.470 47 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 47 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 47 G C 1.224 176.130 174.900 0.010 0.000 1.121 47 G CA 0.875 45.980 45.100 0.009 0.000 0.766 47 G HN 0.735 nan 8.290 nan 0.000 0.553 48 E N -0.182 120.024 120.200 0.010 0.000 2.478 48 E HA 0.111 4.461 4.350 0.000 0.000 0.194 48 E C 0.116 176.723 176.600 0.012 0.000 1.045 48 E CA -0.346 56.061 56.400 0.011 0.000 0.868 48 E CB 0.558 30.265 29.700 0.011 0.000 0.885 48 E HN 0.195 nan 8.360 nan 0.000 0.505 49 V N 2.597 122.518 119.914 0.012 0.000 2.508 49 V HA -0.026 4.095 4.120 0.000 0.000 0.281 49 V C 0.751 176.855 176.094 0.018 0.000 1.041 49 V CA 0.247 62.555 62.300 0.012 0.000 1.016 49 V CB 0.951 32.779 31.823 0.009 0.000 0.984 49 V HN 0.194 nan 8.190 nan 0.000 0.478 50 N N 3.190 121.903 118.700 0.022 0.000 2.278 50 N HA 0.068 4.809 4.740 0.000 0.000 0.181 50 N C 0.459 175.995 175.510 0.044 0.000 1.023 50 N CA 0.382 53.451 53.050 0.031 0.000 0.862 50 N CB 0.457 38.965 38.487 0.035 0.000 1.003 50 N HN 0.809 nan 8.380 nan 0.000 0.431 51 E N -0.124 120.103 120.200 0.044 0.000 2.390 51 E HA 0.448 4.798 4.350 0.000 0.000 0.277 51 E C -1.891 174.711 176.600 0.003 0.000 0.939 51 E CA -0.645 55.791 56.400 0.061 0.000 0.769 51 E CB 2.104 31.886 29.700 0.137 0.000 1.251 51 E HN -0.266 nan 8.360 nan 0.000 0.450 52 V N 4.375 124.271 119.914 -0.029 0.000 2.487 52 V HA 0.458 4.578 4.120 0.000 0.000 0.298 52 V C -0.408 175.513 176.094 -0.288 0.000 1.028 52 V CA -0.568 61.664 62.300 -0.114 0.000 0.860 52 V CB 1.431 33.213 31.823 -0.069 0.000 0.991 52 V HN 0.553 nan 8.190 nan 0.000 0.427 53 I N 6.413 126.721 120.570 -0.436 0.000 2.382 53 I HA 0.520 4.690 4.170 0.000 0.000 0.286 53 I C -0.928 174.890 176.117 -0.498 0.000 1.002 53 I CA -0.376 60.439 61.300 -0.809 0.000 1.135 53 I CB 1.456 38.885 38.000 -0.952 0.000 1.288 53 I HN 0.330 nan 8.210 nan 0.000 0.448 54 L N 5.592 126.562 121.223 -0.422 0.000 2.376 54 L HA 0.556 4.896 4.340 0.000 0.000 0.275 54 L C 0.525 177.278 176.870 -0.195 0.000 0.987 54 L CA -0.644 54.051 54.840 -0.243 0.000 0.828 54 L CB 2.044 44.012 42.059 -0.151 0.000 1.249 54 L HN 0.655 nan 8.230 nan 0.000 0.409 55 G N 2.145 110.848 108.800 -0.163 0.000 2.361 55 G HA2 0.391 4.351 3.960 0.000 0.000 0.260 55 G HA3 0.391 4.351 3.960 0.000 0.000 0.260 55 G C -0.713 174.141 174.900 -0.076 0.000 1.261 55 G CA 0.051 45.086 45.100 -0.108 0.000 0.897 55 G HN 0.631 nan 8.290 nan 0.000 0.499 56 Q N 2.196 121.963 119.800 -0.054 0.000 2.313 56 Q HA 0.259 4.599 4.340 0.000 0.000 0.255 56 Q C -0.600 175.381 176.000 -0.032 0.000 0.944 56 Q CA -0.719 55.058 55.803 -0.044 0.000 0.881 56 Q CB 1.949 30.665 28.738 -0.036 0.000 1.375 56 Q HN 0.293 nan 8.270 nan 0.000 0.422 57 V N 4.083 123.973 119.914 -0.041 0.000 2.992 57 V HA 0.104 4.224 4.120 0.000 0.000 0.250 57 V C 0.616 176.689 176.094 -0.035 0.000 1.090 57 V CA 0.778 63.055 62.300 -0.038 0.000 1.101 57 V CB 0.324 32.113 31.823 -0.056 0.000 0.743 57 V HN 0.680 nan 8.190 nan 0.000 0.468 58 L N 2.514 123.716 121.223 -0.036 0.000 2.679 58 L HA 0.328 4.668 4.340 0.000 0.000 0.238 58 L C -1.868 174.995 176.870 -0.012 0.000 1.330 58 L CA -0.673 54.151 54.840 -0.027 0.000 0.935 58 L CB 1.312 43.350 42.059 -0.036 0.000 1.243 58 L HN 0.154 nan 8.230 nan 0.000 0.484 59 P HA 0.098 nan 4.420 nan 0.000 0.261 59 P C 0.523 177.831 177.300 0.014 0.000 1.352 59 P CA -0.020 63.085 63.100 0.009 0.000 0.891 59 P CB 0.453 32.160 31.700 0.010 0.000 1.383 60 A N 0.638 123.464 122.820 0.009 0.000 2.546 60 A HA 0.399 4.719 4.320 0.000 0.000 0.243 60 A C 1.604 179.203 177.584 0.025 0.000 1.063 60 A CA 0.862 52.908 52.037 0.015 0.000 0.757 60 A CB -1.091 17.916 19.000 0.012 0.000 0.991 60 A HN 0.390 nan 8.150 nan 0.000 0.503 61 G N 1.472 110.289 108.800 0.028 0.000 2.179 61 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 61 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 61 G C 0.683 175.607 174.900 0.039 0.000 0.977 61 G CA 0.877 45.997 45.100 0.034 0.000 0.641 61 G HN 0.960 nan 8.290 nan 0.000 0.533 62 E N 0.340 120.565 120.200 0.042 0.000 2.489 62 E HA 0.419 4.770 4.350 0.000 0.000 0.193 62 E C 1.509 178.131 176.600 0.037 0.000 1.057 62 E CA 1.081 57.518 56.400 0.063 0.000 0.866 62 E CB -0.203 29.547 29.700 0.085 0.000 0.916 62 E HN 1.731 nan 8.360 nan 0.000 0.500 63 G N 0.695 109.506 108.800 0.019 0.000 2.660 63 G HA2 -0.283 3.677 3.960 0.000 0.000 0.247 63 G HA3 -0.283 3.677 3.960 0.000 0.000 0.247 63 G C -0.859 174.034 174.900 -0.011 0.000 1.328 63 G CA -0.489 44.611 45.100 -0.000 0.000 0.884 63 G HN 0.285 nan 8.290 nan 0.000 0.531 64 Q N 0.294 120.083 119.800 -0.019 0.000 2.263 64 Q HA 0.256 4.596 4.340 0.000 0.000 0.289 64 Q C 1.025 177.009 176.000 -0.026 0.000 1.061 64 Q CA 0.664 56.457 55.803 -0.016 0.000 0.927 64 Q CB 0.252 28.981 28.738 -0.015 0.000 1.154 64 Q HN 0.924 nan 8.270 nan 0.000 0.378 65 N N 3.988 122.684 118.700 -0.005 0.000 2.777 65 N HA -0.188 4.552 4.740 0.000 0.000 0.301 65 N C -2.248 173.247 175.510 -0.025 0.000 1.107 65 N CA -0.102 52.951 53.050 0.004 0.000 0.790 65 N CB 0.046 38.549 38.487 0.026 0.000 0.980 65 N HN 0.407 nan 8.380 nan 0.000 0.584 66 P HA -0.219 nan 4.420 nan 0.000 0.218 66 P C 1.100 178.385 177.300 -0.025 0.000 1.150 66 P CA 2.282 65.359 63.100 -0.038 0.000 0.841 66 P CB -0.036 31.680 31.700 0.026 0.000 0.784 67 A N -0.257 122.554 122.820 -0.015 0.000 1.877 67 A HA -0.244 4.077 4.320 0.000 0.000 0.216 67 A C 2.404 179.975 177.584 -0.023 0.000 1.186 67 A CA 2.171 54.191 52.037 -0.028 0.000 0.620 67 A CB -1.157 17.808 19.000 -0.058 0.000 0.822 67 A HN 0.029 nan 8.150 nan 0.000 0.443 68 R N 0.150 120.643 120.500 -0.012 0.000 2.096 68 R HA -0.142 4.198 4.340 0.000 0.000 0.235 68 R C 2.195 178.466 176.300 -0.048 0.000 1.127 68 R CA 2.151 58.244 56.100 -0.013 0.000 0.968 68 R CB -0.636 29.664 30.300 0.000 0.000 0.861 68 R HN 0.722 nan 8.270 nan 0.000 0.440 69 Q N -0.603 119.132 119.800 -0.108 0.000 2.084 69 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 69 Q C 2.171 178.117 176.000 -0.090 0.000 0.978 69 Q CA 1.637 57.316 55.803 -0.206 0.000 0.844 69 Q CB -0.265 28.145 28.738 -0.548 0.000 0.898 69 Q HN 0.463 nan 8.270 nan 0.000 0.426 70 A N 1.461 124.276 122.820 -0.008 0.000 1.883 70 A HA -0.173 4.148 4.320 0.000 0.000 0.217 70 A C 2.365 179.972 177.584 0.039 0.000 1.186 70 A CA 1.759 53.843 52.037 0.079 0.000 0.624 70 A CB -0.940 18.100 19.000 0.067 0.000 0.822 70 A HN 0.405 nan 8.150 nan 0.000 0.444 71 A N -0.663 122.162 122.820 0.008 0.000 1.883 71 A HA -0.170 4.150 4.320 0.000 0.000 0.217 71 A C 2.261 179.851 177.584 0.010 0.000 1.186 71 A CA 2.076 54.116 52.037 0.005 0.000 0.624 71 A CB -0.534 18.465 19.000 -0.002 0.000 0.822 71 A HN 0.479 nan 8.150 nan 0.000 0.444 72 M N -0.829 118.773 119.600 0.003 0.000 2.117 72 M HA -0.135 4.345 4.480 0.000 0.000 0.262 72 M C 2.214 178.524 176.300 0.016 0.000 1.065 72 M CA 1.990 57.293 55.300 0.004 0.000 1.114 72 M CB -0.959 31.636 32.600 -0.008 0.000 1.361 72 M HN 0.540 nan 8.290 nan 0.000 0.408 73 K N 0.627 121.047 120.400 0.032 0.000 2.074 73 K HA -0.129 4.191 4.320 0.000 0.000 0.209 73 K C 1.794 178.418 176.600 0.039 0.000 1.048 73 K CA 1.748 58.067 56.287 0.054 0.000 0.926 73 K CB -0.103 32.466 32.500 0.116 0.000 0.713 73 K HN 0.277 nan 8.250 nan 0.000 0.444 74 A N -0.480 122.362 122.820 0.036 0.000 2.209 74 A HA 0.139 4.459 4.320 0.000 0.000 0.212 74 A C 1.430 179.024 177.584 0.016 0.000 1.158 74 A CA 1.137 53.189 52.037 0.025 0.000 0.742 74 A CB -0.411 18.604 19.000 0.024 0.000 0.790 74 A HN 0.626 nan 8.150 nan 0.000 0.472 75 G N -2.165 106.643 108.800 0.014 0.000 2.179 75 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 75 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 75 G C 0.151 175.057 174.900 0.009 0.000 0.990 75 G CA -0.039 45.067 45.100 0.010 0.000 0.646 75 G HN 0.707 nan 8.290 nan 0.000 0.517 76 V N 3.803 123.723 119.914 0.010 0.000 2.529 76 V HA 0.313 4.434 4.120 0.000 0.000 0.292 76 V C -0.751 175.349 176.094 0.009 0.000 1.028 76 V CA -0.714 61.591 62.300 0.010 0.000 1.074 76 V CB 0.907 32.735 31.823 0.009 0.000 0.958 76 V HN 0.297 nan 8.190 nan 0.000 0.481 77 P HA -0.007 nan 4.420 nan 0.000 0.269 77 P C 0.508 177.814 177.300 0.010 0.000 1.217 77 P CA -0.156 62.949 63.100 0.009 0.000 0.783 77 P CB 0.479 32.184 31.700 0.009 0.000 0.898 78 Q N 0.512 120.317 119.800 0.008 0.000 2.291 78 Q HA -0.184 4.157 4.340 0.000 0.000 0.205 78 Q C 0.930 176.936 176.000 0.011 0.000 0.970 78 Q CA 1.493 57.301 55.803 0.008 0.000 0.876 78 Q CB -0.442 28.299 28.738 0.005 0.000 0.935 78 Q HN 0.342 nan 8.270 nan 0.000 0.455 79 E N 1.443 121.650 120.200 0.011 0.000 2.274 79 E HA 0.074 4.424 4.350 0.000 0.000 0.194 79 E C 0.547 177.158 176.600 0.018 0.000 0.996 79 E CA 0.839 57.246 56.400 0.012 0.000 0.840 79 E CB -0.027 29.679 29.700 0.010 0.000 0.772 79 E HN 0.538 nan 8.360 nan 0.000 0.491 80 A N 0.502 123.335 122.820 0.021 0.000 2.267 80 A HA 0.505 4.825 4.320 0.000 0.000 0.271 80 A C 0.551 178.159 177.584 0.040 0.000 1.131 80 A CA 0.032 52.086 52.037 0.029 0.000 0.818 80 A CB 0.251 19.267 19.000 0.027 0.000 1.118 80 A HN 0.183 nan 8.150 nan 0.000 0.501 81 T N -3.044 111.547 114.554 0.062 0.000 2.916 81 T HA 0.812 5.163 4.350 0.000 0.000 0.292 81 T C -0.537 174.238 174.700 0.126 0.000 1.064 81 T CA -0.078 62.078 62.100 0.093 0.000 1.011 81 T CB 1.733 70.665 68.868 0.108 0.000 1.152 81 T HN 2.039 nan 8.240 nan 0.000 0.510 82 A N 1.412 124.333 122.820 0.169 0.000 2.574 82 A HA 0.830 5.150 4.320 0.000 0.000 0.297 82 A C -1.745 176.017 177.584 0.298 0.000 1.062 82 A CA -1.073 51.056 52.037 0.154 0.000 0.686 82 A CB 1.438 20.465 19.000 0.046 0.000 1.285 82 A HN 1.176 nan 8.150 nan 0.000 0.403 83 W N 0.589 121.877 121.300 -0.021 0.000 3.066 83 W HA 0.717 5.377 4.660 0.000 0.000 0.330 83 W C -0.378 176.127 176.519 -0.023 0.000 1.253 83 W CA -0.893 56.439 57.345 -0.022 0.000 1.187 83 W CB 0.891 30.337 29.460 -0.022 0.000 1.434 83 W HN 1.287 nan 8.180 nan 0.000 0.572 84 G N 1.325 110.245 108.800 0.201 0.000 2.454 84 G HA2 0.818 4.779 3.960 0.000 0.000 0.329 84 G HA3 0.818 4.779 3.960 0.000 0.000 0.329 84 G C -1.226 173.772 174.900 0.164 0.000 1.177 84 G CA -1.021 44.109 45.100 0.051 0.000 0.951 84 G HN 0.629 nan 8.290 nan 0.000 0.485 85 M N -0.110 119.515 119.600 0.042 0.000 2.520 85 M HA 0.621 5.101 4.480 0.000 0.000 0.283 85 M C -1.646 174.673 176.300 0.032 0.000 1.237 85 M CA -1.335 54.027 55.300 0.102 0.000 0.885 85 M CB 2.263 34.955 32.600 0.154 0.000 1.727 85 M HN 0.328 nan 8.290 nan 0.000 0.468 86 N N 1.394 120.125 118.700 0.051 0.000 2.540 86 N HA 0.356 5.097 4.740 0.000 0.000 0.275 86 N C -1.733 173.797 175.510 0.033 0.000 1.053 86 N CA -0.030 53.035 53.050 0.025 0.000 0.876 86 N CB 1.681 40.180 38.487 0.021 0.000 1.284 86 N HN 0.949 nan 8.380 nan 0.000 0.518 87 Q N 5.138 124.953 119.800 0.026 0.000 2.233 87 Q HA 0.339 4.679 4.340 0.000 0.000 0.340 87 Q C -0.204 175.817 176.000 0.034 0.000 0.899 87 Q CA -0.399 55.428 55.803 0.040 0.000 1.139 87 Q CB -0.027 28.739 28.738 0.047 0.000 1.273 87 Q HN 0.741 nan 8.270 nan 0.000 0.431 91 S N 0.901 116.605 115.700 0.007 0.000 2.359 91 S HA -0.106 4.364 4.470 0.000 0.000 0.223 91 S C 2.558 177.128 174.600 -0.050 0.000 1.039 91 S CA 2.026 60.212 58.200 -0.024 0.000 1.042 91 S CB -0.617 62.566 63.200 -0.029 0.000 0.915 91 S HN 0.744 nan 8.310 nan 0.000 0.439 92 G N 1.273 110.051 108.800 -0.036 0.000 2.469 92 G HA2 -0.205 3.756 3.960 0.000 0.000 0.219 92 G HA3 -0.205 3.756 3.960 0.000 0.000 0.219 92 G C 1.382 176.251 174.900 -0.051 0.000 1.150 92 G CA 1.100 46.173 45.100 -0.045 0.000 0.763 92 G HN 0.397 nan 8.290 nan 0.000 0.561 93 L N 0.171 121.376 121.223 -0.031 0.000 2.127 93 L HA 0.298 4.638 4.340 0.000 0.000 0.203 93 L C 2.665 179.481 176.870 -0.089 0.000 1.080 93 L CA 1.477 56.296 54.840 -0.034 0.000 0.768 93 L CB -0.552 41.513 42.059 0.011 0.000 0.924 93 L HN 0.187 nan 8.230 nan 0.000 0.444 94 R N 0.253 120.697 120.500 -0.094 0.000 2.127 94 R HA -0.078 4.262 4.340 0.000 0.000 0.238 94 R C 2.099 178.260 176.300 -0.232 0.000 1.134 94 R CA 1.557 57.548 56.100 -0.181 0.000 0.975 94 R CB -0.762 29.472 30.300 -0.109 0.000 0.865 94 R HN 0.438 nan 8.270 nan 0.000 0.447 95 A N -0.237 122.469 122.820 -0.190 0.000 1.883 95 A HA -0.136 4.185 4.320 0.000 0.000 0.217 95 A C 2.298 179.744 177.584 -0.230 0.000 1.186 95 A CA 1.915 53.808 52.037 -0.240 0.000 0.624 95 A CB -0.798 18.065 19.000 -0.228 0.000 0.822 95 A HN 0.189 nan 8.150 nan 0.000 0.444 96 V N -0.183 119.620 119.914 -0.186 0.000 2.343 96 V HA -0.252 3.868 4.120 0.000 0.000 0.247 96 V C 3.050 179.022 176.094 -0.203 0.000 1.051 96 V CA 1.980 64.187 62.300 -0.154 0.000 1.036 96 V CB -1.357 30.405 31.823 -0.102 0.000 0.654 96 V HN 0.638 nan 8.190 nan 0.000 0.451 97 A N -0.100 122.527 122.820 -0.322 0.000 1.858 97 A HA -0.183 4.137 4.320 0.000 0.000 0.216 97 A C 2.235 179.552 177.584 -0.444 0.000 1.190 97 A CA 1.950 53.654 52.037 -0.554 0.000 0.617 97 A CB -0.661 17.615 19.000 -1.207 0.000 0.827 97 A HN 0.481 nan 8.150 nan 0.000 0.443 98 L N -0.583 120.419 121.223 -0.367 0.000 2.043 98 L HA -0.221 4.120 4.340 0.000 0.000 0.212 98 L C 2.818 179.658 176.870 -0.050 0.000 1.075 98 L CA 1.316 56.066 54.840 -0.151 0.000 0.752 98 L CB -0.803 41.228 42.059 -0.046 0.000 0.891 98 L HN 0.525 nan 8.230 nan 0.000 0.432 99 G N -0.809 107.935 108.800 -0.093 0.000 2.418 99 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 99 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 99 G C 1.588 176.473 174.900 -0.025 0.000 1.158 99 G CA 0.721 45.790 45.100 -0.051 0.000 0.771 99 G HN 0.205 nan 8.290 nan 0.000 0.545 100 M N 0.489 120.058 119.600 -0.051 0.000 2.080 100 M HA -0.144 4.336 4.480 0.000 0.000 0.260 100 M C 2.552 178.859 176.300 0.011 0.000 1.068 100 M CA 1.852 57.140 55.300 -0.020 0.000 1.109 100 M CB -0.705 31.878 32.600 -0.029 0.000 1.342 100 M HN 0.341 nan 8.290 nan 0.000 0.405 101 Q N -0.227 119.576 119.800 0.005 0.000 2.135 101 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 101 Q C 2.040 178.070 176.000 0.051 0.000 0.981 101 Q CA 1.616 57.448 55.803 0.048 0.000 0.856 101 Q CB -0.206 28.567 28.738 0.058 0.000 0.902 101 Q HN 0.585 nan 8.270 nan 0.000 0.425 102 Q N 0.392 120.225 119.800 0.055 0.000 2.077 102 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 102 Q C 2.109 178.136 176.000 0.045 0.000 0.989 102 Q CA 1.436 57.277 55.803 0.063 0.000 0.853 102 Q CB -0.382 28.409 28.738 0.087 0.000 0.907 102 Q HN 0.450 nan 8.270 nan 0.000 0.418 103 I N 0.769 121.361 120.570 0.036 0.000 2.353 103 I HA -0.191 3.980 4.170 0.000 0.000 0.248 103 I C 2.327 178.463 176.117 0.031 0.000 1.119 103 I CA 1.016 62.334 61.300 0.030 0.000 1.417 103 I CB -0.418 37.596 38.000 0.023 0.000 1.078 103 I HN 0.073 nan 8.210 nan 0.000 0.421 104 A N 0.305 123.148 122.820 0.037 0.000 1.933 104 A HA -0.210 4.110 4.320 0.000 0.000 0.218 104 A C 2.304 179.911 177.584 0.038 0.000 1.175 104 A CA 2.258 54.320 52.037 0.041 0.000 0.628 104 A CB -1.175 17.859 19.000 0.056 0.000 0.814 104 A HN 0.504 nan 8.150 nan 0.000 0.444 105 T N -4.299 110.278 114.554 0.038 0.000 3.144 105 T HA 0.408 4.759 4.350 0.000 0.000 0.249 105 T C 1.264 175.979 174.700 0.025 0.000 1.089 105 T CA 0.967 63.086 62.100 0.032 0.000 0.989 105 T CB -0.096 68.791 68.868 0.032 0.000 0.992 105 T HN 1.683 nan 8.240 nan 0.000 0.540 106 G N 1.741 110.557 108.800 0.025 0.000 2.153 106 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 106 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 106 G C 0.423 175.335 174.900 0.021 0.000 0.994 106 G CA 0.318 45.431 45.100 0.021 0.000 0.698 106 G HN 0.571 nan 8.290 nan 0.000 0.521 107 D N 0.082 120.497 120.400 0.024 0.000 2.350 107 D HA 0.435 5.075 4.640 0.000 0.000 0.213 107 D C 1.243 177.560 176.300 0.029 0.000 1.031 107 D CA 1.301 55.315 54.000 0.023 0.000 0.861 107 D CB 0.557 41.371 40.800 0.023 0.000 0.926 107 D HN 0.955 nan 8.370 nan 0.000 0.520 108 A N -0.508 122.331 122.820 0.032 0.000 2.610 108 A HA 0.512 4.833 4.320 0.000 0.000 0.291 108 A C 0.243 177.843 177.584 0.027 0.000 1.086 108 A CA -0.451 51.605 52.037 0.033 0.000 0.677 108 A CB 1.276 20.304 19.000 0.045 0.000 1.278 108 A HN -0.074 nan 8.150 nan 0.000 0.414 109 S N -0.354 115.360 115.700 0.023 0.000 2.691 109 S HA 0.405 4.875 4.470 0.000 0.000 0.241 109 S C 0.266 174.876 174.600 0.016 0.000 1.077 109 S CA 0.542 58.753 58.200 0.019 0.000 0.900 109 S CB 0.041 63.251 63.200 0.017 0.000 0.805 109 S HN 0.553 nan 8.310 nan 0.000 0.529 110 I N 2.381 122.961 120.570 0.017 0.000 2.499 110 I HA 0.438 4.609 4.170 0.000 0.000 0.288 110 I C -1.449 174.674 176.117 0.011 0.000 1.048 110 I CA -0.507 60.800 61.300 0.012 0.000 1.062 110 I CB 2.039 40.046 38.000 0.011 0.000 1.238 110 I HN 0.099 nan 8.210 nan 0.000 0.426 111 I N 6.522 127.093 120.570 0.002 0.000 2.730 111 I HA 0.479 4.649 4.170 0.000 0.000 0.298 111 I C -0.569 175.533 176.117 -0.026 0.000 1.089 111 I CA -0.869 60.426 61.300 -0.009 0.000 1.041 111 I CB 2.333 40.327 38.000 -0.011 0.000 1.235 111 I HN 0.077 nan 8.210 nan 0.000 0.423 112 V N 3.677 123.566 119.914 -0.042 0.000 2.409 112 V HA 0.867 4.987 4.120 0.000 0.000 0.291 112 V C 0.049 176.085 176.094 -0.098 0.000 1.020 112 V CA -0.501 61.769 62.300 -0.051 0.000 0.848 112 V CB 1.414 33.215 31.823 -0.037 0.000 0.990 112 V HN 0.907 nan 8.190 nan 0.000 0.430 113 A N 3.196 125.956 122.820 -0.100 0.000 2.539 113 A HA 1.073 5.393 4.320 0.000 0.000 0.296 113 A C 0.080 177.597 177.584 -0.113 0.000 1.073 113 A CA 0.059 52.007 52.037 -0.150 0.000 0.700 113 A CB 2.182 21.086 19.000 -0.160 0.000 1.296 113 A HN 1.637 nan 8.150 nan 0.000 0.405 114 G N -0.776 107.944 108.800 -0.133 0.000 2.513 114 G HA2 0.654 4.614 3.960 0.000 0.000 0.182 114 G HA3 0.654 4.614 3.960 0.000 0.000 0.182 114 G C -0.213 174.624 174.900 -0.106 0.000 1.190 114 G CA 0.442 45.487 45.100 -0.092 0.000 0.987 114 G HN 2.098 nan 8.290 nan 0.000 0.479 115 G N -0.771 107.982 108.800 -0.079 0.000 2.684 115 G HA2 0.795 4.755 3.960 0.000 0.000 0.290 115 G HA3 0.795 4.755 3.960 0.000 0.000 0.290 115 G C -0.723 174.134 174.900 -0.072 0.000 1.425 115 G CA 0.044 45.095 45.100 -0.081 0.000 0.822 115 G HN 1.532 nan 8.290 nan 0.000 0.482 116 M N -0.618 118.939 119.600 -0.073 0.000 2.520 116 M HA 0.918 5.398 4.480 0.000 0.000 0.283 116 M C -1.583 174.673 176.300 -0.073 0.000 1.237 116 M CA -0.960 54.293 55.300 -0.078 0.000 0.885 116 M CB 2.772 35.324 32.600 -0.080 0.000 1.727 116 M HN 0.504 nan 8.290 nan 0.000 0.468 117 E N 0.538 120.688 120.200 -0.083 0.000 2.378 117 E HA 0.512 4.862 4.350 0.000 0.000 0.283 117 E C -2.000 174.560 176.600 -0.067 0.000 0.979 117 E CA -0.229 56.129 56.400 -0.071 0.000 0.795 117 E CB 2.532 32.186 29.700 -0.076 0.000 1.221 117 E HN 0.732 nan 8.360 nan 0.000 0.428 118 S N 4.758 120.431 115.700 -0.045 0.000 2.542 118 S HA 0.304 4.774 4.470 0.000 0.000 0.245 118 S C 0.565 175.179 174.600 0.023 0.000 1.325 118 S CA -0.392 57.798 58.200 -0.016 0.000 1.176 118 S CB 0.142 63.322 63.200 -0.034 0.000 1.045 118 S HN 0.681 nan 8.310 nan 0.000 0.481 119 M N 1.928 121.557 119.600 0.048 0.000 2.200 119 M HA -0.033 4.447 4.480 0.000 0.000 0.265 119 M C 2.269 178.726 176.300 0.261 0.000 1.066 119 M CA 1.065 56.416 55.300 0.086 0.000 1.127 119 M CB -0.491 32.101 32.600 -0.013 0.000 1.379 119 M HN 0.551 nan 8.290 nan 0.000 0.420 120 S N 0.518 116.381 115.700 0.272 0.000 2.359 120 S HA -0.078 4.392 4.470 0.000 0.000 0.224 120 S C 1.762 176.402 174.600 0.066 0.000 1.035 120 S CA 1.218 59.503 58.200 0.141 0.000 1.018 120 S CB -0.142 63.079 63.200 0.034 0.000 0.876 120 S HN 0.416 nan 8.310 nan 0.000 0.448 121 M N 0.958 120.590 119.600 0.053 0.000 2.618 121 M HA 0.237 4.717 4.480 0.000 0.000 0.240 121 M C 0.749 177.075 176.300 0.042 0.000 1.123 121 M CA -0.076 55.244 55.300 0.033 0.000 1.060 121 M CB -1.480 31.129 32.600 0.014 0.000 1.535 121 M HN 0.156 nan 8.290 nan 0.000 0.507 122 A N 3.414 126.267 122.820 0.054 0.000 2.492 122 A HA 0.346 4.666 4.320 0.000 0.000 0.254 122 A C -1.883 175.715 177.584 0.024 0.000 1.091 122 A CA -0.821 51.233 52.037 0.028 0.000 0.768 122 A CB -0.635 18.372 19.000 0.011 0.000 1.028 122 A HN 0.169 nan 8.150 nan 0.000 0.498 123 P HA 0.303 nan 4.420 nan 0.000 0.279 123 P C -0.798 176.504 177.300 0.003 0.000 1.276 123 P CA -0.250 62.883 63.100 0.055 0.000 0.801 123 P CB 0.600 32.339 31.700 0.065 0.000 1.127 124 H N -1.316 117.785 119.070 0.051 0.000 2.467 124 H HA 0.452 5.009 4.556 0.001 0.000 0.331 124 H C 0.075 175.443 175.328 0.066 0.000 1.120 124 H CA 0.079 56.161 56.048 0.057 0.000 1.270 124 H CB 0.530 30.324 29.762 0.053 0.000 1.466 124 H HN 0.590 nan 8.280 nan 0.000 0.504 125 C N 1.307 120.708 119.300 0.168 0.000 3.090 125 C HA 0.987 5.447 4.460 0.000 0.000 0.305 125 C C -0.718 174.374 174.990 0.169 0.000 1.292 125 C CA -0.837 58.266 59.018 0.142 0.000 1.482 125 C CB 0.749 28.542 27.740 0.088 0.000 1.897 125 C HN 0.970 nan 8.230 nan 0.000 0.469 126 A N 0.507 123.426 122.820 0.165 0.000 2.488 126 A HA 0.662 4.982 4.320 0.000 0.000 0.298 126 A C -1.061 176.589 177.584 0.110 0.000 1.044 126 A CA -0.235 51.905 52.037 0.173 0.000 0.693 126 A CB 0.713 19.890 19.000 0.296 0.000 1.272 126 A HN 1.234 nan 8.150 nan 0.000 0.402 127 H N 3.176 122.235 119.070 -0.020 0.000 2.864 127 H HA 0.464 5.020 4.556 0.001 0.000 0.281 127 H C -0.697 174.550 175.328 -0.135 0.000 1.093 127 H CA 0.028 56.042 56.048 -0.056 0.000 1.453 127 H CB 0.535 30.273 29.762 -0.041 0.000 1.462 127 H HN 0.551 nan 8.280 nan 0.000 0.480 128 L N 5.290 126.283 121.223 -0.383 0.000 3.229 128 L HA 0.204 4.544 4.340 0.000 0.000 0.286 128 L C 2.061 178.707 176.870 -0.373 0.000 1.239 128 L CA -0.093 54.487 54.840 -0.434 0.000 1.035 128 L CB 0.239 42.119 42.059 -0.298 0.000 1.408 128 L HN 0.594 nan 8.230 nan 0.000 0.593 129 R N 0.349 120.578 120.500 -0.452 0.000 2.115 129 R HA -0.064 4.276 4.340 0.000 0.000 0.230 129 R C 2.230 178.402 176.300 -0.214 0.000 1.111 129 R CA 1.468 57.425 56.100 -0.238 0.000 0.976 129 R CB -0.203 30.041 30.300 -0.094 0.000 0.870 129 R HN 0.413 nan 8.270 nan 0.000 0.445 130 G N 0.075 108.699 108.800 -0.293 0.000 2.408 130 G HA2 0.131 4.092 3.960 0.000 0.000 0.217 130 G HA3 0.131 4.092 3.960 0.000 0.000 0.217 130 G C 0.494 175.304 174.900 -0.149 0.000 1.150 130 G CA 0.643 45.641 45.100 -0.170 0.000 0.776 130 G HN 0.617 nan 8.290 nan 0.000 0.542 131 G N -2.126 106.554 108.800 -0.201 0.000 2.587 131 G HA2 0.164 4.124 3.960 0.000 0.000 0.686 131 G HA3 0.164 4.124 3.960 0.000 0.000 0.686 131 G C -0.942 173.857 174.900 -0.169 0.000 1.236 131 G CA -0.470 44.531 45.100 -0.165 0.000 0.820 131 G HN 0.853 nan 8.290 nan 0.000 0.645 132 V N 3.342 123.167 119.914 -0.148 0.000 2.311 132 V HA 0.322 4.442 4.120 0.000 0.000 0.275 132 V C 1.391 177.470 176.094 -0.025 0.000 1.022 132 V CA -0.514 61.726 62.300 -0.099 0.000 0.830 132 V CB 1.277 33.038 31.823 -0.104 0.000 1.012 132 V HN 0.825 nan 8.190 nan 0.000 0.452 133 K N 3.960 124.348 120.400 -0.020 0.000 2.026 133 K HA -0.014 4.306 4.320 0.000 0.000 0.208 133 K C 0.573 177.183 176.600 0.017 0.000 1.048 133 K CA 1.516 57.801 56.287 -0.003 0.000 0.929 133 K CB 0.134 32.632 32.500 -0.004 0.000 0.713 133 K HN 0.721 nan 8.250 nan 0.000 0.439 134 M N -1.947 117.670 119.600 0.028 0.000 2.520 134 M HA 0.456 4.937 4.480 0.000 0.000 0.280 134 M C -1.350 174.984 176.300 0.057 0.000 1.232 134 M CA 0.092 55.416 55.300 0.040 0.000 0.892 134 M CB 2.730 35.346 32.600 0.027 0.000 1.728 134 M HN 0.313 nan 8.290 nan 0.000 0.475 135 G N 2.177 111.016 108.800 0.065 0.000 2.617 135 G HA2 -0.008 3.952 3.960 0.000 0.000 0.686 135 G HA3 -0.008 3.952 3.960 0.000 0.000 0.686 135 G C -1.743 173.223 174.900 0.110 0.000 1.214 135 G CA -0.691 44.452 45.100 0.072 0.000 0.796 135 G HN 0.880 nan 8.290 nan 0.000 0.654 136 D N -0.152 120.290 120.400 0.069 0.000 2.357 136 D HA 0.626 5.267 4.640 0.000 0.000 0.242 136 D C 0.628 177.008 176.300 0.133 0.000 1.153 136 D CA 0.874 54.892 54.000 0.030 0.000 0.918 136 D CB 0.640 41.428 40.800 -0.019 0.000 1.181 136 D HN 0.658 nan 8.370 nan 0.000 0.435 137 F N -2.123 117.833 119.950 0.011 0.000 2.629 137 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 137 F C -0.383 175.431 175.800 0.024 0.000 1.081 137 F CA -1.341 56.669 58.000 0.016 0.000 0.954 137 F CB 1.174 40.182 39.000 0.013 0.000 1.337 137 F HN -0.120 nan 8.300 nan 0.000 0.474 138 K N 1.979 122.515 120.400 0.226 0.000 2.172 138 K HA 0.484 4.804 4.320 0.000 0.000 0.276 138 K C -0.835 175.893 176.600 0.213 0.000 1.013 138 K CA -0.806 55.556 56.287 0.125 0.000 0.913 138 K CB 1.171 33.746 32.500 0.125 0.000 1.055 138 K HN 0.525 nan 8.250 nan 0.000 0.461 139 M N 4.448 124.120 119.600 0.120 0.000 2.055 139 M HA 0.306 4.787 4.480 0.000 0.000 0.347 139 M C -0.668 175.784 176.300 0.253 0.000 1.123 139 M CA -0.738 54.672 55.300 0.183 0.000 1.035 139 M CB 0.680 33.342 32.600 0.104 0.000 1.484 139 M HN 0.400 nan 8.290 nan 0.000 0.428 140 I N 2.445 123.146 120.570 0.218 0.000 2.395 140 I HA 0.130 4.300 4.170 0.000 0.000 0.289 140 I C 0.528 176.664 176.117 0.032 0.000 1.023 140 I CA -0.419 60.970 61.300 0.148 0.000 1.350 140 I CB 0.831 38.887 38.000 0.094 0.000 1.409 140 I HN 0.484 nan 8.210 nan 0.000 0.507 141 D N 4.848 125.199 120.400 -0.081 0.000 2.344 141 D HA 0.008 4.648 4.640 0.000 0.000 0.253 141 D C 1.464 177.649 176.300 -0.192 0.000 1.255 141 D CA -0.005 53.738 54.000 -0.428 0.000 0.894 141 D CB 1.011 41.644 40.800 -0.278 0.000 1.067 141 D HN 0.705 nan 8.370 nan 0.000 0.492 142 T N 1.405 115.861 114.554 -0.163 0.000 2.849 142 T HA -0.252 4.098 4.350 0.000 0.000 0.270 142 T C 1.988 176.642 174.700 -0.077 0.000 1.066 142 T CA 0.950 63.000 62.100 -0.083 0.000 1.130 142 T CB -0.222 68.614 68.868 -0.054 0.000 0.864 142 T HN 0.496 nan 8.240 nan 0.000 0.481 143 M N 0.347 119.896 119.600 -0.086 0.000 2.117 143 M HA -0.034 4.447 4.480 0.000 0.000 0.262 143 M C 1.841 178.095 176.300 -0.076 0.000 1.065 143 M CA 1.787 57.044 55.300 -0.071 0.000 1.114 143 M CB -0.189 32.385 32.600 -0.045 0.000 1.361 143 M HN 0.201 nan 8.290 nan 0.000 0.408 144 I N 0.056 120.593 120.570 -0.055 0.000 2.235 144 I HA -0.186 3.984 4.170 0.000 0.000 0.241 144 I C 2.352 178.442 176.117 -0.044 0.000 1.085 144 I CA 1.236 62.519 61.300 -0.029 0.000 1.378 144 I CB -1.436 36.586 38.000 0.036 0.000 1.076 144 I HN 0.301 nan 8.210 nan 0.000 0.415 145 K N 1.638 122.017 120.400 -0.036 0.000 2.002 145 K HA -0.175 4.145 4.320 0.000 0.000 0.209 145 K C 1.457 178.020 176.600 -0.061 0.000 1.048 145 K CA 1.851 58.115 56.287 -0.038 0.000 0.930 145 K CB -0.142 32.344 32.500 -0.023 0.000 0.714 145 K HN 0.142 nan 8.250 nan 0.000 0.438 146 D N -1.626 118.737 120.400 -0.063 0.000 2.346 146 D HA 0.112 4.753 4.640 0.000 0.000 0.206 146 D C 1.366 177.621 176.300 -0.074 0.000 1.001 146 D CA 0.988 54.949 54.000 -0.066 0.000 0.871 146 D CB 0.657 41.426 40.800 -0.052 0.000 0.943 146 D HN 0.444 nan 8.370 nan 0.000 0.518 147 G N -0.509 108.239 108.800 -0.088 0.000 2.747 147 G HA2 0.129 4.089 3.960 0.000 0.000 0.202 147 G HA3 0.129 4.089 3.960 0.000 0.000 0.202 147 G C 1.120 175.942 174.900 -0.130 0.000 1.090 147 G CA -0.097 44.941 45.100 -0.103 0.000 0.779 147 G HN 0.196 nan 8.290 nan 0.000 0.535 148 L N 1.157 122.281 121.223 -0.165 0.000 3.016 148 L HA 0.316 4.657 4.340 0.000 0.000 0.267 148 L C -0.065 176.614 176.870 -0.317 0.000 1.182 148 L CA 0.081 54.748 54.840 -0.288 0.000 0.997 148 L CB 1.236 43.036 42.059 -0.431 0.000 1.354 148 L HN -0.076 nan 8.230 nan 0.000 0.569 149 T N -0.360 114.101 114.554 -0.155 0.000 2.797 149 T HA 0.172 4.522 4.350 0.000 0.000 0.279 149 T C -0.599 174.062 174.700 -0.066 0.000 0.991 149 T CA -0.373 61.684 62.100 -0.073 0.000 0.979 149 T CB 2.126 70.973 68.868 -0.035 0.000 0.943 149 T HN -0.004 nan 8.240 nan 0.000 0.444 150 D N 2.030 122.423 120.400 -0.012 0.000 2.371 150 D HA 0.352 4.993 4.640 0.000 0.000 0.256 150 D C 1.129 177.322 176.300 -0.178 0.000 1.193 150 D CA -0.290 53.685 54.000 -0.041 0.000 0.881 150 D CB 0.702 41.548 40.800 0.078 0.000 1.143 150 D HN 0.543 nan 8.370 nan 0.000 0.473 151 A N 3.385 125.973 122.820 -0.387 0.000 2.121 151 A HA -0.049 4.271 4.320 0.000 0.000 0.218 151 A C 1.215 178.395 177.584 -0.672 0.000 1.154 151 A CA 0.784 52.479 52.037 -0.570 0.000 0.679 151 A CB -0.438 18.090 19.000 -0.786 0.000 0.795 151 A HN 0.647 nan 8.150 nan 0.000 0.458 152 F N -3.330 116.556 119.950 -0.107 0.000 2.559 152 F HA 0.205 4.732 4.527 0.001 0.000 0.286 152 F C 1.456 176.949 175.800 -0.512 0.000 1.108 152 F CA 0.354 58.191 58.000 -0.271 0.000 1.436 152 F CB -0.219 38.624 39.000 -0.261 0.000 1.130 152 F HN 0.212 nan 8.300 nan 0.000 0.584 153 Y N -0.344 119.855 120.300 -0.169 0.000 2.467 153 Y HA 0.403 4.953 4.550 0.000 0.000 0.250 153 Y C 1.967 177.586 175.900 -0.468 0.000 1.155 153 Y CA 0.027 57.870 58.100 -0.429 0.000 1.249 153 Y CB 0.191 38.083 38.460 -0.945 0.000 1.146 153 Y HN 0.144 nan 8.280 nan 0.000 0.524 154 G N 0.234 108.920 108.800 -0.191 0.000 2.196 154 G HA2 -0.382 3.578 3.960 0.000 0.000 0.268 154 G HA3 -0.382 3.578 3.960 0.000 0.000 0.268 154 G C 0.032 174.949 174.900 0.028 0.000 0.975 154 G CA 0.945 45.996 45.100 -0.081 0.000 0.648 154 G HN 0.453 nan 8.290 nan 0.000 0.538 155 Y N -0.615 119.762 120.300 0.127 0.000 2.519 155 Y HA 0.820 5.370 4.550 0.000 0.000 0.324 155 Y C 0.584 176.555 175.900 0.118 0.000 1.214 155 Y CA -2.855 55.319 58.100 0.124 0.000 1.260 155 Y CB 0.210 38.737 38.460 0.112 0.000 1.311 155 Y HN 0.277 nan 8.280 nan 0.000 0.505 156 H N 1.810 121.058 119.070 0.296 0.000 2.603 156 H HA 0.165 4.721 4.556 0.000 0.000 0.370 156 H C 1.085 176.411 175.328 -0.003 0.000 1.225 156 H CA -0.261 55.871 56.048 0.140 0.000 1.410 156 H CB 1.154 31.027 29.762 0.185 0.000 1.495 156 H HN 0.801 nan 8.280 nan 0.000 0.602 157 M N 2.623 122.275 119.600 0.086 0.000 2.106 157 M HA -0.132 4.348 4.480 0.000 0.000 0.259 157 M C 2.360 178.477 176.300 -0.304 0.000 1.068 157 M CA 1.660 57.006 55.300 0.077 0.000 1.100 157 M CB -1.737 30.982 32.600 0.198 0.000 1.351 157 M HN 0.825 nan 8.290 nan 0.000 0.404 158 G N -0.389 107.996 108.800 -0.693 0.000 2.505 158 G HA2 -0.258 3.703 3.960 0.000 0.000 0.220 158 G HA3 -0.258 3.703 3.960 0.000 0.000 0.220 158 G C 1.552 175.788 174.900 -1.106 0.000 1.145 158 G CA 1.775 45.674 45.100 -2.001 0.000 0.761 158 G HN 0.436 nan 8.290 nan 0.000 0.571 159 T N 0.879 115.031 114.554 -0.670 0.000 2.746 159 T HA -0.171 4.180 4.350 0.000 0.000 0.267 159 T C 2.816 177.192 174.700 -0.540 0.000 1.039 159 T CA 2.363 64.125 62.100 -0.563 0.000 1.142 159 T CB -0.692 67.724 68.868 -0.754 0.000 0.866 159 T HN 0.627 nan 8.240 nan 0.000 0.444 160 T N 1.254 115.575 114.554 -0.387 0.000 2.720 160 T HA -0.103 4.247 4.350 0.000 0.000 0.268 160 T C 2.199 176.739 174.700 -0.267 0.000 1.037 160 T CA 1.445 63.422 62.100 -0.206 0.000 1.144 160 T CB -0.614 68.236 68.868 -0.029 0.000 0.864 160 T HN 0.329 nan 8.240 nan 0.000 0.444 161 A N 1.692 124.227 122.820 -0.475 0.000 1.902 161 A HA -0.071 4.249 4.320 0.000 0.000 0.217 161 A C 2.472 179.876 177.584 -0.300 0.000 1.181 161 A CA 1.543 53.298 52.037 -0.470 0.000 0.623 161 A CB -0.617 17.769 19.000 -1.024 0.000 0.818 161 A HN 0.523 nan 8.150 nan 0.000 0.443 162 E N 0.540 120.541 120.200 -0.332 0.000 2.085 162 E HA -0.180 4.170 4.350 0.000 0.000 0.194 162 E C 1.737 178.250 176.600 -0.146 0.000 0.994 162 E CA 1.213 57.492 56.400 -0.202 0.000 0.801 162 E CB -0.424 29.154 29.700 -0.204 0.000 0.743 162 E HN 0.588 nan 8.360 nan 0.000 0.453 163 N N 0.459 119.057 118.700 -0.170 0.000 2.104 163 N HA -0.125 4.615 4.740 0.000 0.000 0.190 163 N C 1.995 177.488 175.510 -0.027 0.000 1.024 163 N CA 0.838 53.824 53.050 -0.107 0.000 0.853 163 N CB -0.461 37.956 38.487 -0.117 0.000 1.008 163 N HN 0.019 nan 8.380 nan 0.000 0.424 164 V N 1.206 121.111 119.914 -0.014 0.000 2.548 164 V HA -0.070 4.050 4.120 0.000 0.000 0.249 164 V C 2.289 178.464 176.094 0.136 0.000 1.055 164 V CA 1.424 63.786 62.300 0.102 0.000 1.065 164 V CB -0.755 31.098 31.823 0.050 0.000 0.681 164 V HN 0.281 nan 8.190 nan 0.000 0.462 165 A N 0.113 122.953 122.820 0.033 0.000 1.855 165 A HA -0.217 4.104 4.320 0.000 0.000 0.215 165 A C 2.261 179.887 177.584 0.071 0.000 1.191 165 A CA 1.915 53.981 52.037 0.049 0.000 0.613 165 A CB -0.428 18.572 19.000 -0.000 0.000 0.829 165 A HN 0.499 nan 8.150 nan 0.000 0.442 166 K N -0.681 119.734 120.400 0.025 0.000 2.020 166 K HA -0.255 4.066 4.320 0.000 0.000 0.212 166 K C 2.435 179.043 176.600 0.014 0.000 1.050 166 K CA 1.934 58.227 56.287 0.009 0.000 0.929 166 K CB -0.264 32.225 32.500 -0.020 0.000 0.714 166 K HN 0.621 nan 8.250 nan 0.000 0.443 167 Q N -0.570 119.241 119.800 0.018 0.000 2.077 167 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 167 Q C 1.348 177.275 176.000 -0.122 0.000 0.989 167 Q CA 1.825 57.602 55.803 -0.044 0.000 0.853 167 Q CB -0.057 28.678 28.738 -0.005 0.000 0.907 167 Q HN 0.425 nan 8.270 nan 0.000 0.418 168 W N 0.409 121.684 121.300 -0.041 0.000 3.290 168 W HA 0.148 4.809 4.660 0.000 0.000 0.287 168 W C 0.010 176.510 176.519 -0.031 0.000 1.288 168 W CA 0.081 57.403 57.345 -0.037 0.000 1.725 168 W CB 0.552 29.986 29.460 -0.043 0.000 1.103 168 W HN 0.180 nan 8.180 nan 0.000 0.670 169 Q N 0.210 120.083 119.800 0.123 0.000 2.463 169 Q HA -0.216 4.125 4.340 0.000 0.000 0.299 169 Q C -0.526 175.528 176.000 0.091 0.000 1.353 169 Q CA 0.548 56.395 55.803 0.073 0.000 0.828 169 Q CB -2.292 26.467 28.738 0.036 0.000 1.157 169 Q HN 0.331 nan 8.270 nan 0.000 0.436 170 L N 1.502 122.786 121.223 0.101 0.000 2.261 170 L HA 0.244 4.584 4.340 0.000 0.000 0.289 170 L C 1.134 178.031 176.870 0.044 0.000 1.059 170 L CA -0.315 54.567 54.840 0.070 0.000 0.816 170 L CB 0.936 43.026 42.059 0.051 0.000 1.191 170 L HN 0.211 nan 8.230 nan 0.000 0.431 171 S N 2.131 117.856 115.700 0.042 0.000 2.600 171 S HA 0.145 4.615 4.470 0.000 0.000 0.265 171 S C 1.072 175.695 174.600 0.037 0.000 1.325 171 S CA -0.626 57.595 58.200 0.035 0.000 1.002 171 S CB 1.511 64.732 63.200 0.035 0.000 0.921 171 S HN 0.680 nan 8.310 nan 0.000 0.554 172 R N 1.176 121.697 120.500 0.035 0.000 2.083 172 R HA -0.143 4.198 4.340 0.000 0.000 0.237 172 R C 1.449 177.778 176.300 0.048 0.000 1.137 172 R CA 2.471 58.595 56.100 0.040 0.000 0.951 172 R CB -1.421 28.898 30.300 0.033 0.000 0.851 172 R HN 0.847 nan 8.270 nan 0.000 0.434 173 D N 0.035 120.461 120.400 0.043 0.000 2.144 173 D HA -0.201 4.439 4.640 0.000 0.000 0.199 173 D C 1.609 177.944 176.300 0.059 0.000 0.984 173 D CA 1.597 55.625 54.000 0.046 0.000 0.834 173 D CB -0.168 40.654 40.800 0.038 0.000 0.955 173 D HN 0.630 nan 8.370 nan 0.000 0.465 174 E N 0.914 121.150 120.200 0.059 0.000 2.152 174 E HA -0.162 4.189 4.350 0.000 0.000 0.192 174 E C 1.895 178.549 176.600 0.090 0.000 0.983 174 E CA 0.611 57.054 56.400 0.071 0.000 0.818 174 E CB 0.142 29.875 29.700 0.056 0.000 0.758 174 E HN 0.269 nan 8.360 nan 0.000 0.467 175 Q N 0.097 119.943 119.800 0.077 0.000 2.137 175 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 175 Q C 1.607 177.696 176.000 0.148 0.000 0.960 175 Q CA 1.258 57.116 55.803 0.093 0.000 0.847 175 Q CB 0.171 28.949 28.738 0.067 0.000 0.915 175 Q HN 0.257 nan 8.270 nan 0.000 0.448 176 D N 0.641 121.107 120.400 0.111 0.000 2.144 176 D HA -0.101 4.539 4.640 0.000 0.000 0.200 176 D C 1.742 178.103 176.300 0.102 0.000 0.978 176 D CA 1.232 55.292 54.000 0.099 0.000 0.833 176 D CB -0.121 40.719 40.800 0.067 0.000 0.961 176 D HN 0.242 nan 8.370 nan 0.000 0.470 177 A N 0.139 123.022 122.820 0.105 0.000 1.902 177 A HA -0.166 4.154 4.320 0.000 0.000 0.217 177 A C 2.136 179.790 177.584 0.118 0.000 1.181 177 A CA 1.004 53.096 52.037 0.092 0.000 0.623 177 A CB -1.002 18.050 19.000 0.087 0.000 0.818 177 A HN 0.278 nan 8.150 nan 0.000 0.443 178 F N 0.868 120.830 119.950 0.020 0.000 2.102 178 F HA -0.055 4.473 4.527 0.000 0.000 0.298 178 F C 2.570 178.380 175.800 0.016 0.000 1.105 178 F CA 1.358 59.369 58.000 0.018 0.000 1.239 178 F CB -0.402 38.612 39.000 0.022 0.000 0.991 178 F HN 0.259 nan 8.300 nan 0.000 0.474 179 A N -0.010 122.941 122.820 0.217 0.000 1.892 179 A HA -0.192 4.129 4.320 0.000 0.000 0.218 179 A C 2.292 179.858 177.584 -0.030 0.000 1.188 179 A CA 2.280 54.374 52.037 0.094 0.000 0.631 179 A CB -1.470 17.610 19.000 0.133 0.000 0.822 179 A HN 0.293 nan 8.150 nan 0.000 0.447 180 V N -0.210 119.696 119.914 -0.014 0.000 2.287 180 V HA -0.268 3.852 4.120 0.000 0.000 0.248 180 V C 3.063 179.105 176.094 -0.086 0.000 1.053 180 V CA 2.067 64.344 62.300 -0.039 0.000 1.027 180 V CB -1.287 30.527 31.823 -0.016 0.000 0.646 180 V HN 0.644 nan 8.190 nan 0.000 0.447 181 A N -0.755 121.992 122.820 -0.121 0.000 1.933 181 A HA -0.242 4.078 4.320 0.000 0.000 0.218 181 A C 2.558 180.011 177.584 -0.219 0.000 1.175 181 A CA 2.199 54.138 52.037 -0.163 0.000 0.628 181 A CB -0.796 18.096 19.000 -0.179 0.000 0.814 181 A HN 0.492 nan 8.150 nan 0.000 0.444 182 S N -1.009 114.503 115.700 -0.314 0.000 2.370 182 S HA -0.218 4.252 4.470 0.000 0.000 0.226 182 S C 2.209 176.723 174.600 -0.143 0.000 1.033 182 S CA 1.677 59.712 58.200 -0.275 0.000 1.011 182 S CB -0.380 62.636 63.200 -0.307 0.000 0.852 182 S HN 0.597 nan 8.310 nan 0.000 0.457 183 Q N 1.195 120.924 119.800 -0.118 0.000 2.050 183 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 183 Q C 2.001 177.942 176.000 -0.099 0.000 0.980 183 Q CA 1.766 57.510 55.803 -0.098 0.000 0.840 183 Q CB -0.953 27.732 28.738 -0.090 0.000 0.898 183 Q HN 0.741 nan 8.270 nan 0.000 0.424 184 N N 0.608 119.249 118.700 -0.098 0.000 2.120 184 N HA -0.139 4.601 4.740 0.000 0.000 0.188 184 N C 1.758 177.215 175.510 -0.088 0.000 1.024 184 N CA 0.878 53.873 53.050 -0.092 0.000 0.852 184 N CB -0.057 38.383 38.487 -0.077 0.000 1.003 184 N HN 0.182 nan 8.380 nan 0.000 0.424 185 K N 0.706 121.053 120.400 -0.089 0.000 2.148 185 K HA -0.024 4.297 4.320 0.000 0.000 0.204 185 K C 2.160 178.743 176.600 -0.028 0.000 1.050 185 K CA 1.027 57.271 56.287 -0.071 0.000 0.942 185 K CB -0.049 32.402 32.500 -0.082 0.000 0.724 185 K HN 0.171 nan 8.250 nan 0.000 0.446 186 A N 1.451 124.274 122.820 0.004 0.000 1.897 186 A HA -0.195 4.126 4.320 0.000 0.000 0.215 186 A C 2.080 179.724 177.584 0.099 0.000 1.181 186 A CA 1.353 53.471 52.037 0.136 0.000 0.620 186 A CB -0.371 18.676 19.000 0.078 0.000 0.821 186 A HN 0.346 nan 8.150 nan 0.000 0.443 187 E N 0.105 120.266 120.200 -0.064 0.000 2.058 187 E HA -0.178 4.173 4.350 0.000 0.000 0.194 187 E C 2.194 178.720 176.600 -0.123 0.000 0.997 187 E CA 1.168 57.452 56.400 -0.193 0.000 0.801 187 E CB -0.268 29.244 29.700 -0.314 0.000 0.746 187 E HN 0.504 nan 8.360 nan 0.000 0.450 188 A N 1.585 124.345 122.820 -0.100 0.000 1.851 188 A HA -0.198 4.122 4.320 0.000 0.000 0.216 188 A C 2.496 180.008 177.584 -0.121 0.000 1.195 188 A CA 2.451 54.431 52.037 -0.096 0.000 0.622 188 A CB -1.199 17.748 19.000 -0.088 0.000 0.831 188 A HN 0.452 nan 8.150 nan 0.000 0.444 189 A N -0.831 121.890 122.820 -0.164 0.000 1.881 189 A HA -0.363 3.957 4.320 0.000 0.000 0.219 189 A C 2.264 179.620 177.584 -0.381 0.000 1.215 189 A CA 2.484 54.299 52.037 -0.370 0.000 0.648 189 A CB -0.933 17.774 19.000 -0.488 0.000 0.832 189 A HN 0.716 nan 8.150 nan 0.000 0.455 190 Q N -0.674 119.069 119.800 -0.095 0.000 2.061 190 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 190 Q C 2.114 178.128 176.000 0.025 0.000 0.984 190 Q CA 1.937 57.812 55.803 0.120 0.000 0.846 190 Q CB -0.158 28.750 28.738 0.283 0.000 0.902 190 Q HN 0.657 nan 8.270 nan 0.000 0.421 191 K N 0.226 120.621 120.400 -0.009 0.000 2.063 191 K HA -0.145 4.176 4.320 0.000 0.000 0.208 191 K C 1.200 177.781 176.600 -0.031 0.000 1.048 191 K CA 1.379 57.662 56.287 -0.006 0.000 0.928 191 K CB -0.047 32.440 32.500 -0.022 0.000 0.713 191 K HN 0.317 nan 8.250 nan 0.000 0.442 192 D N -0.307 120.049 120.400 -0.073 0.000 2.338 192 D HA 0.033 4.673 4.640 0.000 0.000 0.239 192 D C 0.920 177.164 176.300 -0.093 0.000 1.095 192 D CA 0.572 54.522 54.000 -0.084 0.000 0.888 192 D CB 0.107 40.843 40.800 -0.107 0.000 0.899 192 D HN 0.404 nan 8.370 nan 0.000 0.525 193 G N 1.334 110.085 108.800 -0.082 0.000 2.168 193 G HA2 -0.417 3.543 3.960 0.000 0.000 0.257 193 G HA3 -0.417 3.543 3.960 0.000 0.000 0.257 193 G C 1.237 176.063 174.900 -0.123 0.000 0.997 193 G CA 0.193 45.254 45.100 -0.066 0.000 0.708 193 G HN 0.362 nan 8.290 nan 0.000 0.520 194 R N -1.193 119.153 120.500 -0.256 0.000 2.237 194 R HA 0.098 4.438 4.340 0.000 0.000 0.219 194 R C 1.460 177.525 176.300 -0.391 0.000 1.080 194 R CA 1.144 57.032 56.100 -0.353 0.000 0.995 194 R CB -0.190 29.818 30.300 -0.488 0.000 0.875 194 R HN 0.483 nan 8.270 nan 0.000 0.462 195 F N 0.051 119.983 119.950 -0.029 0.000 2.749 195 F HA 0.170 4.697 4.527 0.001 0.000 0.300 195 F C 2.044 177.794 175.800 -0.084 0.000 1.103 195 F CA -0.136 57.836 58.000 -0.046 0.000 1.342 195 F CB -0.067 38.918 39.000 -0.024 0.000 1.098 195 F HN -0.173 nan 8.300 nan 0.000 0.586 196 K N 0.877 121.305 120.400 0.047 0.000 2.009 196 K HA -0.200 4.120 4.320 0.000 0.000 0.210 196 K C 1.535 178.079 176.600 -0.094 0.000 1.049 196 K CA 2.180 58.464 56.287 -0.006 0.000 0.929 196 K CB -0.129 32.364 32.500 -0.012 0.000 0.714 196 K HN 0.026 nan 8.250 nan 0.000 0.440 197 D N 0.582 120.888 120.400 -0.156 0.000 2.106 197 D HA -0.226 4.414 4.640 0.000 0.000 0.191 197 D C 1.863 177.748 176.300 -0.691 0.000 0.997 197 D CA 1.866 55.673 54.000 -0.323 0.000 0.834 197 D CB -0.368 40.280 40.800 -0.254 0.000 0.956 197 D HN 0.588 nan 8.370 nan 0.000 0.448 198 E N 0.576 120.276 120.200 -0.833 0.000 2.204 198 E HA -0.121 4.229 4.350 0.000 0.000 0.194 198 E C 0.770 177.181 176.600 -0.317 0.000 0.989 198 E CA 0.405 56.290 56.400 -0.858 0.000 0.824 198 E CB -0.134 29.339 29.700 -0.379 0.000 0.756 198 E HN 0.265 nan 8.360 nan 0.000 0.477 199 I N 2.221 122.694 120.570 -0.161 0.000 2.474 199 I HA 0.063 4.234 4.170 0.000 0.000 0.287 199 I C -0.306 175.787 176.117 -0.039 0.000 1.048 199 I CA -0.595 60.674 61.300 -0.051 0.000 1.383 199 I CB 1.770 39.778 38.000 0.014 0.000 1.412 199 I HN -0.052 nan 8.210 nan 0.000 0.531 200 V N 9.271 129.188 119.914 0.004 0.000 2.347 200 V HA 0.433 4.553 4.120 0.000 0.000 0.280 200 V C -2.171 173.969 176.094 0.077 0.000 1.021 200 V CA -2.139 60.178 62.300 0.027 0.000 0.847 200 V CB 1.509 33.352 31.823 0.033 0.000 0.990 200 V HN 0.525 nan 8.190 nan 0.000 0.444 201 P HA 0.128 nan 4.420 nan 0.000 0.265 201 P C -1.120 176.268 177.300 0.146 0.000 1.193 201 P CA 0.256 63.422 63.100 0.110 0.000 0.765 201 P CB 0.198 31.936 31.700 0.063 0.000 0.823 202 F N 3.932 123.919 119.950 0.062 0.000 2.458 202 F HA 0.418 4.945 4.527 0.000 0.000 0.336 202 F C -0.405 175.427 175.800 0.053 0.000 1.114 202 F CA -1.176 56.839 58.000 0.026 0.000 0.987 202 F CB 0.824 39.806 39.000 -0.030 0.000 1.130 202 F HN 0.076 nan 8.300 nan 0.000 0.458 203 I N 7.575 127.672 120.570 -0.790 0.000 2.291 203 I HA 0.138 4.308 4.170 0.000 0.000 0.292 203 I C -0.217 175.633 176.117 -0.445 0.000 1.064 203 I CA -0.660 60.373 61.300 -0.445 0.000 1.269 203 I CB 0.608 38.406 38.000 -0.336 0.000 1.418 203 I HN 0.256 nan 8.210 nan 0.000 0.485 204 V N 7.650 127.570 119.914 0.010 0.000 2.364 204 V HA 0.039 4.159 4.120 0.000 0.000 0.252 204 V C 1.025 177.145 176.094 0.042 0.000 1.075 204 V CA -0.629 61.778 62.300 0.178 0.000 1.033 204 V CB -0.563 31.445 31.823 0.309 0.000 1.116 204 V HN 0.514 nan 8.190 nan 0.000 0.488 205 K N 4.465 124.857 120.400 -0.013 0.000 2.402 205 K HA 0.130 4.451 4.320 0.000 0.000 0.279 205 K C 0.658 177.265 176.600 0.012 0.000 1.082 205 K CA 0.321 56.594 56.287 -0.023 0.000 1.080 205 K CB 0.739 33.219 32.500 -0.033 0.000 0.899 205 K HN 0.795 nan 8.250 nan 0.000 0.469 206 G N 2.212 111.016 108.800 0.007 0.000 2.642 206 G HA2 0.338 4.299 3.960 0.000 0.000 0.291 206 G HA3 0.338 4.299 3.960 0.000 0.000 0.291 206 G C 0.733 175.636 174.900 0.005 0.000 1.345 206 G CA -0.418 44.690 45.100 0.013 0.000 1.043 206 G HN 0.520 nan 8.290 nan 0.000 0.528 207 R N -0.961 119.542 120.500 0.006 0.000 2.215 207 R HA 0.181 4.521 4.340 0.000 0.000 0.190 207 R C 1.018 177.319 176.300 0.001 0.000 0.968 207 R CA 0.250 56.352 56.100 0.003 0.000 1.122 207 R CB -0.091 30.212 30.300 0.005 0.000 1.151 207 R HN 0.427 nan 8.270 nan 0.000 0.582 208 K N 1.646 122.048 120.400 0.003 0.000 2.520 208 K HA 0.314 4.634 4.320 0.000 0.000 0.205 208 K C -0.104 176.497 176.600 0.001 0.000 1.035 208 K CA 0.465 56.753 56.287 0.001 0.000 1.188 208 K CB 0.757 33.257 32.500 0.002 0.000 0.894 208 K HN 0.473 nan 8.250 nan 0.000 0.497 209 G N 1.276 110.077 108.800 0.001 0.000 2.348 209 G HA2 -0.092 3.868 3.960 0.000 0.000 0.606 209 G HA3 -0.092 3.868 3.960 0.000 0.000 0.606 209 G C -1.874 173.027 174.900 0.002 0.000 1.466 209 G CA -1.076 44.024 45.100 -0.000 0.000 0.950 209 G HN 0.026 nan 8.290 nan 0.000 0.657 210 D N -0.073 120.325 120.400 -0.004 0.000 2.253 210 D HA 0.689 5.329 4.640 0.000 0.000 0.249 210 D C 0.420 176.723 176.300 0.004 0.000 1.049 210 D CA 0.103 54.099 54.000 -0.006 0.000 0.929 210 D CB 1.694 42.479 40.800 -0.025 0.000 1.176 210 D HN 0.444 nan 8.370 nan 0.000 0.437 211 I N 1.040 121.621 120.570 0.019 0.000 2.478 211 I HA 0.125 4.295 4.170 0.000 0.000 0.287 211 I C -0.241 175.909 176.117 0.054 0.000 1.042 211 I CA -0.516 60.806 61.300 0.036 0.000 1.067 211 I CB 2.071 40.101 38.000 0.050 0.000 1.233 211 I HN 0.014 nan 8.210 nan 0.000 0.431 212 T N 5.782 120.362 114.554 0.042 0.000 2.743 212 T HA 0.370 4.721 4.350 0.000 0.000 0.293 212 T C -0.097 174.662 174.700 0.098 0.000 0.945 212 T CA -0.317 61.816 62.100 0.055 0.000 1.030 212 T CB 1.163 70.045 68.868 0.024 0.000 0.912 212 T HN 0.179 nan 8.240 nan 0.000 0.483 213 V N 4.730 124.756 119.914 0.187 0.000 2.357 213 V HA 0.360 4.480 4.120 0.000 0.000 0.284 213 V C 0.275 176.477 176.094 0.180 0.000 1.018 213 V CA -0.721 61.686 62.300 0.178 0.000 0.841 213 V CB 1.417 33.369 31.823 0.215 0.000 0.991 213 V HN 1.005 nan 8.190 nan 0.000 0.437 214 D N 2.618 123.080 120.400 0.103 0.000 2.556 214 D HA 0.392 5.032 4.640 0.000 0.000 0.237 214 D C 0.056 176.398 176.300 0.070 0.000 1.296 214 D CA 0.135 54.191 54.000 0.092 0.000 0.807 214 D CB 0.974 41.815 40.800 0.068 0.000 1.084 214 D HN 0.556 nan 8.370 nan 0.000 0.510 215 A N 0.165 123.015 122.820 0.050 0.000 2.393 215 A HA 0.471 4.791 4.320 0.000 0.000 0.306 215 A C -0.873 176.712 177.584 0.000 0.000 1.050 215 A CA -0.785 51.276 52.037 0.041 0.000 0.724 215 A CB 1.170 20.198 19.000 0.047 0.000 1.248 215 A HN -0.009 nan 8.150 nan 0.000 0.424 216 D N 2.536 122.926 120.400 -0.017 0.000 2.356 216 D HA 0.044 4.684 4.640 0.000 0.000 0.272 216 D C 1.071 177.370 176.300 -0.002 0.000 1.337 216 D CA 0.536 54.503 54.000 -0.055 0.000 0.970 216 D CB 0.737 41.435 40.800 -0.169 0.000 1.092 216 D HN 0.758 nan 8.370 nan 0.000 0.516 217 E N 1.411 121.599 120.200 -0.020 0.000 2.481 217 E HA -0.184 4.166 4.350 0.000 0.000 0.195 217 E C 1.132 177.787 176.600 0.091 0.000 1.047 217 E CA 0.279 56.683 56.400 0.007 0.000 0.867 217 E CB -0.049 29.618 29.700 -0.055 0.000 0.858 217 E HN 0.446 nan 8.360 nan 0.000 0.513 218 Y N 1.553 121.831 120.300 -0.037 0.000 2.500 218 Y HA 0.273 4.823 4.550 0.001 0.000 0.270 218 Y C 0.432 176.342 175.900 0.017 0.000 1.134 218 Y CA -0.924 57.171 58.100 -0.009 0.000 1.293 218 Y CB 0.302 38.753 38.460 -0.015 0.000 1.063 218 Y HN -0.108 nan 8.280 nan 0.000 0.534 219 I N 4.055 124.618 120.570 -0.011 0.000 2.710 219 I HA -0.013 4.158 4.170 0.000 0.000 0.286 219 I C 0.247 176.356 176.117 -0.013 0.000 1.181 219 I CA 0.318 61.582 61.300 -0.060 0.000 1.430 219 I CB 0.377 38.379 38.000 0.004 0.000 1.367 219 I HN 0.105 nan 8.210 nan 0.000 0.577 220 R N 4.837 125.288 120.500 -0.081 0.000 2.294 220 R HA 0.461 4.801 4.340 0.000 0.000 0.319 220 R C -1.016 175.333 176.300 0.081 0.000 0.984 220 R CA -0.925 55.191 56.100 0.027 0.000 0.861 220 R CB 0.772 31.030 30.300 -0.070 0.000 1.104 220 R HN 0.457 nan 8.270 nan 0.000 0.451 221 H N 1.239 120.277 119.070 -0.053 0.000 2.683 221 H HA 0.225 4.781 4.556 0.000 0.000 0.339 221 H C 1.227 176.535 175.328 -0.033 0.000 1.081 221 H CA 1.018 57.045 56.048 -0.034 0.000 1.432 221 H CB 1.185 30.932 29.762 -0.024 0.000 1.462 221 H HN 1.010 nan 8.280 nan 0.000 0.557 222 G N 1.769 110.587 108.800 0.031 0.000 2.249 222 G HA2 -0.220 3.740 3.960 0.000 0.000 0.273 222 G HA3 -0.220 3.740 3.960 0.000 0.000 0.273 222 G C 0.472 175.371 174.900 -0.001 0.000 1.036 222 G CA 0.087 45.194 45.100 0.013 0.000 0.824 222 G HN 0.951 nan 8.290 nan 0.000 0.504 223 A N 0.173 122.982 122.820 -0.017 0.000 2.567 223 A HA 0.546 4.866 4.320 0.000 0.000 0.240 223 A C 1.100 178.674 177.584 -0.016 0.000 1.053 223 A CA 1.541 53.565 52.037 -0.022 0.000 0.755 223 A CB 0.152 19.128 19.000 -0.039 0.000 0.978 223 A HN 2.022 nan 8.150 nan 0.000 0.507 224 T N 0.709 115.258 114.554 -0.008 0.000 2.944 224 T HA 0.449 4.799 4.350 0.000 0.000 0.284 224 T C 0.781 175.481 174.700 0.000 0.000 1.010 224 T CA -0.404 61.693 62.100 -0.004 0.000 1.025 224 T CB 0.946 69.814 68.868 -0.000 0.000 1.079 224 T HN 0.691 nan 8.240 nan 0.000 0.516 225 L N 0.788 122.013 121.223 0.004 0.000 2.209 225 L HA 0.220 4.560 4.340 0.000 0.000 0.207 225 L C 1.935 178.813 176.870 0.012 0.000 1.094 225 L CA 1.595 56.442 54.840 0.010 0.000 0.790 225 L CB -0.800 41.266 42.059 0.012 0.000 0.932 225 L HN 0.742 nan 8.230 nan 0.000 0.447 226 D N -0.522 119.883 120.400 0.009 0.000 2.084 226 D HA -0.168 4.473 4.640 0.000 0.000 0.194 226 D C 2.312 178.617 176.300 0.009 0.000 0.990 226 D CA 1.785 55.790 54.000 0.009 0.000 0.826 226 D CB -0.091 40.713 40.800 0.006 0.000 0.971 226 D HN 0.520 nan 8.370 nan 0.000 0.453 227 S N 0.271 115.976 115.700 0.007 0.000 2.382 227 S HA -0.185 4.285 4.470 0.000 0.000 0.228 227 S C 1.986 176.593 174.600 0.011 0.000 1.027 227 S CA 0.905 59.109 58.200 0.007 0.000 0.991 227 S CB -0.266 62.936 63.200 0.004 0.000 0.823 227 S HN 0.051 nan 8.310 nan 0.000 0.469 228 M N 2.728 122.337 119.600 0.014 0.000 2.117 228 M HA 0.203 4.683 4.480 0.000 0.000 0.262 228 M C 2.140 178.456 176.300 0.027 0.000 1.065 228 M CA 1.449 56.763 55.300 0.023 0.000 1.114 228 M CB -1.039 31.576 32.600 0.025 0.000 1.361 228 M HN 0.434 nan 8.290 nan 0.000 0.408 229 A N -1.262 121.571 122.820 0.023 0.000 2.167 229 A HA -0.049 4.271 4.320 0.000 0.000 0.214 229 A C 1.972 179.566 177.584 0.017 0.000 1.151 229 A CA 1.006 53.057 52.037 0.022 0.000 0.735 229 A CB -0.538 18.474 19.000 0.020 0.000 0.802 229 A HN 0.568 nan 8.150 nan 0.000 0.467 230 K N -0.527 119.881 120.400 0.014 0.000 2.356 230 K HA 0.248 4.569 4.320 0.000 0.000 0.195 230 K C -0.048 176.557 176.600 0.009 0.000 1.037 230 K CA -0.121 56.172 56.287 0.010 0.000 1.014 230 K CB -0.047 32.457 32.500 0.008 0.000 0.815 230 K HN 0.413 nan 8.250 nan 0.000 0.507 231 L N 1.690 122.921 121.223 0.012 0.000 2.483 231 L HA 0.074 4.414 4.340 0.000 0.000 0.275 231 L C 0.405 177.278 176.870 0.004 0.000 1.220 231 L CA -0.161 54.684 54.840 0.009 0.000 0.833 231 L CB 0.220 42.289 42.059 0.018 0.000 1.102 231 L HN -0.005 nan 8.230 nan 0.000 0.490 232 R N 1.673 122.168 120.500 -0.008 0.000 2.500 232 R HA 0.363 4.703 4.340 0.000 0.000 0.277 232 R C -2.321 173.963 176.300 -0.028 0.000 1.026 232 R CA -1.535 54.556 56.100 -0.016 0.000 1.058 232 R CB 0.613 30.898 30.300 -0.025 0.000 1.078 232 R HN 0.335 nan 8.270 nan 0.000 0.509 233 P HA 0.011 nan 4.420 nan 0.000 0.267 233 P C -0.581 176.654 177.300 -0.109 0.000 1.205 233 P CA 0.237 63.321 63.100 -0.027 0.000 0.765 233 P CB 1.117 32.813 31.700 -0.006 0.000 0.828 234 A N 2.079 124.770 122.820 -0.214 0.000 2.030 234 A HA 0.042 4.363 4.320 0.000 0.000 0.215 234 A C 1.119 178.213 177.584 -0.818 0.000 1.164 234 A CA 1.070 52.767 52.037 -0.568 0.000 0.697 234 A CB -0.793 17.683 19.000 -0.874 0.000 0.827 234 A HN 0.496 nan 8.150 nan 0.000 0.457 235 F N -0.827 119.057 119.950 -0.109 0.000 2.537 235 F HA 0.241 4.768 4.527 0.000 0.000 0.277 235 F C 0.495 176.237 175.800 -0.097 0.000 1.013 235 F CA -0.282 57.638 58.000 -0.133 0.000 1.332 235 F CB 0.163 39.042 39.000 -0.201 0.000 1.108 235 F HN 0.016 nan 8.300 nan 0.000 0.679 236 D N 0.924 121.379 120.400 0.093 0.000 2.359 236 D HA 0.154 4.795 4.640 0.000 0.000 0.230 236 D C 0.908 177.208 176.300 0.001 0.000 1.118 236 D CA -0.016 53.997 54.000 0.022 0.000 0.844 236 D CB 1.454 42.252 40.800 -0.004 0.000 1.059 236 D HN -0.213 nan 8.370 nan 0.000 0.493 237 K N 2.190 122.586 120.400 -0.006 0.000 2.144 237 K HA -0.205 4.115 4.320 0.000 0.000 0.209 237 K C 0.829 177.424 176.600 -0.009 0.000 1.047 237 K CA 1.422 57.701 56.287 -0.013 0.000 0.927 237 K CB -0.038 32.458 32.500 -0.007 0.000 0.716 237 K HN 0.688 nan 8.250 nan 0.000 0.454 238 E N -1.239 118.958 120.200 -0.005 0.000 2.939 238 E HA 0.303 4.653 4.350 0.000 0.000 0.215 238 E C 0.545 177.144 176.600 -0.002 0.000 1.025 238 E CA -0.410 55.988 56.400 -0.003 0.000 1.259 238 E CB 0.432 30.131 29.700 -0.002 0.000 1.228 238 E HN 0.112 nan 8.360 nan 0.000 0.443 239 G N -0.027 108.773 108.800 -0.000 0.000 2.531 239 G HA2 0.184 4.144 3.960 0.000 0.000 0.253 239 G HA3 0.184 4.144 3.960 0.000 0.000 0.253 239 G C 0.303 175.210 174.900 0.010 0.000 1.439 239 G CA 0.085 45.187 45.100 0.003 0.000 1.056 239 G HN 0.137 nan 8.290 nan 0.000 0.555 240 T N -1.605 112.959 114.554 0.017 0.000 3.009 240 T HA 0.239 4.589 4.350 0.000 0.000 0.267 240 T C 0.186 174.915 174.700 0.049 0.000 0.942 240 T CA -0.101 62.014 62.100 0.026 0.000 0.883 240 T CB 0.194 69.071 68.868 0.015 0.000 1.192 240 T HN 0.164 nan 8.240 nan 0.000 0.524 241 V N 3.706 123.661 119.914 0.068 0.000 2.465 241 V HA 0.576 4.696 4.120 0.000 0.000 0.279 241 V C 0.650 176.844 176.094 0.167 0.000 1.045 241 V CA -0.406 61.973 62.300 0.131 0.000 0.938 241 V CB 1.163 33.046 31.823 0.099 0.000 0.986 241 V HN 0.578 nan 8.190 nan 0.000 0.467 242 T N 1.485 116.140 114.554 0.167 0.000 2.858 242 T HA 0.688 5.038 4.350 0.000 0.000 0.285 242 T C 1.045 175.841 174.700 0.160 0.000 1.052 242 T CA -0.051 62.114 62.100 0.108 0.000 1.009 242 T CB 1.935 70.847 68.868 0.074 0.000 1.241 242 T HN 0.610 nan 8.240 nan 0.000 0.542 243 A N 0.130 123.004 122.820 0.089 0.000 1.969 243 A HA 0.245 4.565 4.320 0.000 0.000 0.218 243 A C 2.285 179.952 177.584 0.138 0.000 1.169 243 A CA 1.711 53.817 52.037 0.115 0.000 0.635 243 A CB -1.559 17.476 19.000 0.059 0.000 0.810 243 A HN 1.101 nan 8.150 nan 0.000 0.445 244 G N 0.643 109.505 108.800 0.103 0.000 2.421 244 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 244 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 244 G C 0.936 175.906 174.900 0.117 0.000 1.143 244 G CA 1.023 46.175 45.100 0.087 0.000 0.784 244 G HN 0.760 nan 8.290 nan 0.000 0.541 245 N N 0.010 118.803 118.700 0.155 0.000 2.321 245 N HA 0.516 5.256 4.740 0.000 0.000 0.242 245 N C -0.062 175.599 175.510 0.251 0.000 1.141 245 N CA 0.050 53.213 53.050 0.187 0.000 0.864 245 N CB 0.593 39.181 38.487 0.167 0.000 1.100 245 N HN 0.269 nan 8.380 nan 0.000 0.510 246 A N -0.244 122.732 122.820 0.261 0.000 2.454 246 A HA 0.741 5.061 4.320 0.000 0.000 0.302 246 A C 0.161 177.817 177.584 0.120 0.000 1.079 246 A CA -0.574 51.628 52.037 0.274 0.000 0.731 246 A CB 0.928 20.241 19.000 0.523 0.000 1.299 246 A HN 0.353 nan 8.150 nan 0.000 0.413 247 S N 0.492 116.150 115.700 -0.070 0.000 2.617 247 S HA 0.639 5.109 4.470 0.000 0.000 0.255 247 S C 0.683 175.340 174.600 0.095 0.000 1.318 247 S CA 0.120 58.337 58.200 0.028 0.000 0.978 247 S CB 0.613 63.761 63.200 -0.086 0.000 0.961 247 S HN 1.649 nan 8.310 nan 0.000 0.582 248 G N -0.919 107.909 108.800 0.045 0.000 2.828 248 G HA2 0.610 4.571 3.960 0.000 0.000 0.244 248 G HA3 0.610 4.571 3.960 0.000 0.000 0.244 248 G C -1.120 173.638 174.900 -0.236 0.000 1.365 248 G CA -1.276 43.746 45.100 -0.131 0.000 1.041 248 G HN 0.703 nan 8.290 nan 0.000 0.560 249 L N 0.856 121.859 121.223 -0.367 0.000 2.272 249 L HA 0.492 4.832 4.340 0.000 0.000 0.289 249 L C -0.605 176.054 176.870 -0.351 0.000 1.032 249 L CA -0.566 53.997 54.840 -0.462 0.000 0.810 249 L CB 1.427 42.911 42.059 -0.958 0.000 1.205 249 L HN 0.502 nan 8.230 nan 0.000 0.422 250 N N 1.039 119.604 118.700 -0.226 0.000 2.934 250 N HA 0.516 5.256 4.740 0.000 0.000 0.253 250 N C -1.913 173.579 175.510 -0.030 0.000 1.466 250 N CA -0.954 52.025 53.050 -0.119 0.000 0.858 250 N CB 1.575 39.952 38.487 -0.182 0.000 1.459 250 N HN 0.352 nan 8.380 nan 0.000 0.532 251 D N -0.673 119.750 120.400 0.039 0.000 2.457 251 D HA 0.784 5.424 4.640 0.000 0.000 0.240 251 D C -0.122 176.248 176.300 0.116 0.000 1.041 251 D CA -0.304 53.746 54.000 0.084 0.000 0.861 251 D CB 1.933 42.850 40.800 0.196 0.000 1.394 251 D HN 0.684 nan 8.370 nan 0.000 0.473 252 G N -0.848 107.954 108.800 0.003 0.000 2.321 252 G HA2 0.618 4.578 3.960 0.000 0.000 0.298 252 G HA3 0.618 4.578 3.960 0.000 0.000 0.298 252 G C -2.000 172.837 174.900 -0.105 0.000 1.385 252 G CA -0.205 44.873 45.100 -0.037 0.000 0.856 252 G HN 0.641 nan 8.290 nan 0.000 0.584 253 A N -1.190 121.564 122.820 -0.110 0.000 2.572 253 A HA 1.154 5.474 4.320 0.000 0.000 0.295 253 A C -0.293 177.260 177.584 -0.051 0.000 1.072 253 A CA 0.292 52.272 52.037 -0.095 0.000 0.691 253 A CB 1.566 20.484 19.000 -0.137 0.000 1.291 253 A HN 2.645 nan 8.150 nan 0.000 0.404 254 A N -0.306 122.493 122.820 -0.034 0.000 2.589 254 A HA 1.029 5.349 4.320 0.000 0.000 0.296 254 A C -0.505 177.071 177.584 -0.012 0.000 1.062 254 A CA 0.152 52.185 52.037 -0.006 0.000 0.686 254 A CB 1.032 20.039 19.000 0.012 0.000 1.282 254 A HN 2.728 nan 8.150 nan 0.000 0.404 255 A N -0.234 122.590 122.820 0.007 0.000 2.557 255 A HA 1.068 5.388 4.320 0.000 0.000 0.292 255 A C -0.640 176.959 177.584 0.024 0.000 1.139 255 A CA -0.073 51.962 52.037 -0.004 0.000 0.665 255 A CB 0.866 19.856 19.000 -0.017 0.000 1.285 255 A HN 2.686 nan 8.150 nan 0.000 0.433 256 A N -0.246 122.576 122.820 0.003 0.000 2.486 256 A HA 0.701 5.021 4.320 0.000 0.000 0.300 256 A C -1.431 176.150 177.584 -0.005 0.000 1.048 256 A CA -0.315 51.728 52.037 0.010 0.000 0.696 256 A CB 1.184 20.182 19.000 -0.003 0.000 1.278 256 A HN 1.474 nan 8.150 nan 0.000 0.405 257 L N 3.288 124.514 121.223 0.006 0.000 2.264 257 L HA 0.534 4.874 4.340 0.000 0.000 0.289 257 L C -1.266 175.602 176.870 -0.004 0.000 1.044 257 L CA -0.763 54.078 54.840 0.001 0.000 0.807 257 L CB 0.649 42.715 42.059 0.012 0.000 1.192 257 L HN 0.560 nan 8.230 nan 0.000 0.425 258 L N 6.351 127.568 121.223 -0.009 0.000 2.334 258 L HA 0.692 5.033 4.340 0.000 0.000 0.273 258 L C -0.058 176.812 176.870 -0.000 0.000 1.013 258 L CA -0.486 54.350 54.840 -0.008 0.000 0.816 258 L CB 1.477 43.527 42.059 -0.015 0.000 1.278 258 L HN 0.805 nan 8.230 nan 0.000 0.431 259 M N -0.134 119.468 119.600 0.004 0.000 2.895 259 M HA 0.443 4.923 4.480 0.000 0.000 0.271 259 M C -0.498 175.809 176.300 0.011 0.000 1.174 259 M CA -0.738 54.567 55.300 0.008 0.000 0.816 259 M CB 1.969 34.575 32.600 0.009 0.000 1.647 259 M HN 0.440 nan 8.290 nan 0.000 0.506 260 S N -0.284 115.424 115.700 0.013 0.000 2.579 260 S HA 0.132 4.602 4.470 0.000 0.000 0.275 260 S C 0.678 175.287 174.600 0.014 0.000 1.345 260 S CA 0.495 58.704 58.200 0.015 0.000 1.031 260 S CB 1.239 64.449 63.200 0.016 0.000 0.892 260 S HN 0.960 nan 8.310 nan 0.000 0.529 261 E N 1.860 122.069 120.200 0.016 0.000 2.130 261 E HA -0.207 4.144 4.350 0.000 0.000 0.196 261 E C 2.148 178.756 176.600 0.013 0.000 0.998 261 E CA 1.369 57.778 56.400 0.015 0.000 0.806 261 E CB -0.580 29.131 29.700 0.018 0.000 0.738 261 E HN 0.859 nan 8.360 nan 0.000 0.459 262 A N 1.055 123.884 122.820 0.014 0.000 1.858 262 A HA -0.271 4.049 4.320 0.000 0.000 0.216 262 A C 2.063 179.654 177.584 0.011 0.000 1.190 262 A CA 1.934 53.979 52.037 0.013 0.000 0.617 262 A CB -0.766 18.242 19.000 0.013 0.000 0.827 262 A HN 0.366 nan 8.150 nan 0.000 0.443 263 E N 0.315 120.522 120.200 0.012 0.000 2.070 263 E HA -0.150 4.200 4.350 0.000 0.000 0.197 263 E C 1.969 178.575 176.600 0.010 0.000 1.004 263 E CA 1.993 58.399 56.400 0.011 0.000 0.805 263 E CB -0.512 29.195 29.700 0.011 0.000 0.744 263 E HN 0.484 nan 8.360 nan 0.000 0.451 264 A N 0.026 122.852 122.820 0.010 0.000 1.908 264 A HA -0.211 4.110 4.320 0.000 0.000 0.218 264 A C 2.478 180.067 177.584 0.009 0.000 1.181 264 A CA 2.146 54.188 52.037 0.009 0.000 0.627 264 A CB -1.208 17.796 19.000 0.007 0.000 0.818 264 A HN 0.367 nan 8.150 nan 0.000 0.445 265 S N -0.720 114.985 115.700 0.009 0.000 2.359 265 S HA -0.212 4.258 4.470 0.000 0.000 0.224 265 S C 2.178 176.783 174.600 0.009 0.000 1.035 265 S CA 1.640 59.846 58.200 0.009 0.000 1.018 265 S CB -0.340 62.866 63.200 0.010 0.000 0.876 265 S HN 0.592 nan 8.310 nan 0.000 0.448 266 R N 0.066 120.571 120.500 0.009 0.000 2.105 266 R HA 0.054 4.395 4.340 0.000 0.000 0.239 266 R C 2.507 178.813 176.300 0.009 0.000 1.135 266 R CA 1.570 57.675 56.100 0.009 0.000 0.967 266 R CB -0.149 30.157 30.300 0.009 0.000 0.861 266 R HN 0.329 nan 8.270 nan 0.000 0.442 267 R N -1.246 119.259 120.500 0.009 0.000 2.276 267 R HA 0.074 4.415 4.340 0.000 0.000 0.196 267 R C 0.925 177.231 176.300 0.010 0.000 0.961 267 R CA 0.661 56.766 56.100 0.010 0.000 1.024 267 R CB 0.618 30.924 30.300 0.010 0.000 0.940 267 R HN 0.419 nan 8.270 nan 0.000 0.480 268 G N 0.810 109.615 108.800 0.009 0.000 2.143 268 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 268 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 268 G C 0.155 175.061 174.900 0.010 0.000 0.981 268 G CA -0.179 44.926 45.100 0.009 0.000 0.665 268 G HN 0.207 nan 8.290 nan 0.000 0.528 269 I N 1.030 121.606 120.570 0.010 0.000 2.519 269 I HA 0.252 4.423 4.170 0.000 0.000 0.287 269 I C 0.267 176.387 176.117 0.006 0.000 1.047 269 I CA -0.305 61.001 61.300 0.010 0.000 1.381 269 I CB 1.046 39.051 38.000 0.010 0.000 1.417 269 I HN -0.003 nan 8.210 nan 0.000 0.540 270 Q N 6.832 126.635 119.800 0.004 0.000 2.431 270 Q HA 0.396 4.736 4.340 0.000 0.000 0.249 270 Q C -2.304 173.688 176.000 -0.012 0.000 1.025 270 Q CA -1.893 53.909 55.803 -0.002 0.000 0.835 270 Q CB 0.812 29.551 28.738 0.001 0.000 1.207 270 Q HN 0.326 nan 8.270 nan 0.000 0.490 271 P HA 0.086 nan 4.420 nan 0.000 0.272 271 P C 0.607 177.876 177.300 -0.053 0.000 1.230 271 P CA -0.555 62.528 63.100 -0.028 0.000 0.788 271 P CB 0.920 32.612 31.700 -0.014 0.000 0.949 272 L N 0.138 121.308 121.223 -0.089 0.000 2.313 272 L HA 0.277 4.617 4.340 0.000 0.000 0.214 272 L C 1.188 178.000 176.870 -0.097 0.000 1.119 272 L CA 1.301 56.051 54.840 -0.151 0.000 0.809 272 L CB -1.561 40.343 42.059 -0.258 0.000 0.933 272 L HN 0.685 nan 8.230 nan 0.000 0.449 273 G N -0.699 108.071 108.800 -0.050 0.000 2.340 273 G HA2 0.265 4.225 3.960 0.000 0.000 0.298 273 G HA3 0.265 4.225 3.960 0.000 0.000 0.298 273 G C -1.300 173.606 174.900 0.011 0.000 1.498 273 G CA -0.928 44.166 45.100 -0.009 0.000 0.847 273 G HN -0.019 nan 8.290 nan 0.000 0.594 274 R N 0.549 121.073 120.500 0.040 0.000 2.338 274 R HA 0.612 4.952 4.340 0.000 0.000 0.317 274 R C -0.209 176.122 176.300 0.051 0.000 0.968 274 R CA -0.883 55.244 56.100 0.045 0.000 0.849 274 R CB 0.812 31.146 30.300 0.057 0.000 1.128 274 R HN 0.410 nan 8.270 nan 0.000 0.448 275 I N 6.857 127.448 120.570 0.035 0.000 2.389 275 I HA -0.051 4.120 4.170 0.000 0.000 0.295 275 I C 1.590 177.717 176.117 0.017 0.000 1.117 275 I CA -0.107 61.213 61.300 0.033 0.000 1.317 275 I CB 1.226 39.248 38.000 0.037 0.000 1.431 275 I HN 0.649 nan 8.210 nan 0.000 0.521 276 V N 4.104 123.995 119.914 -0.038 0.000 2.535 276 V HA 0.045 4.165 4.120 0.000 0.000 0.246 276 V C 0.867 176.874 176.094 -0.145 0.000 1.045 276 V CA 1.563 63.795 62.300 -0.115 0.000 1.058 276 V CB 0.223 31.917 31.823 -0.214 0.000 0.689 276 V HN 0.775 nan 8.190 nan 0.000 0.461 277 S N -0.831 114.783 115.700 -0.143 0.000 2.643 277 S HA 0.662 5.132 4.470 0.000 0.000 0.270 277 S C -1.294 173.351 174.600 0.074 0.000 1.166 277 S CA -0.265 57.880 58.200 -0.092 0.000 0.815 277 S CB 1.534 64.585 63.200 -0.248 0.000 1.139 277 S HN 1.328 nan 8.310 nan 0.000 0.472 278 W N -0.300 120.951 121.300 -0.082 0.000 3.074 278 W HA 0.832 5.492 4.660 0.001 0.000 0.332 278 W C -1.716 174.784 176.519 -0.031 0.000 1.253 278 W CA -0.897 56.420 57.345 -0.046 0.000 1.180 278 W CB 1.004 30.449 29.460 -0.024 0.000 1.445 278 W HN 1.447 nan 8.180 nan 0.000 0.573 279 A N 1.207 124.042 122.820 0.024 0.000 2.589 279 A HA 0.660 4.980 4.320 0.000 0.000 0.296 279 A C -1.691 175.970 177.584 0.128 0.000 1.062 279 A CA -0.451 51.428 52.037 -0.262 0.000 0.686 279 A CB 1.813 20.682 19.000 -0.218 0.000 1.282 279 A HN 0.671 nan 8.150 nan 0.000 0.404 280 T N 0.757 115.357 114.554 0.076 0.000 2.886 280 T HA 0.680 5.031 4.350 0.000 0.000 0.292 280 T C -1.372 173.376 174.700 0.081 0.000 1.012 280 T CA -0.235 61.979 62.100 0.191 0.000 0.982 280 T CB 1.043 70.135 68.868 0.373 0.000 1.018 280 T HN 1.157 nan 8.240 nan 0.000 0.451 281 V N 2.587 122.546 119.914 0.075 0.000 3.087 281 V HA 0.829 4.949 4.120 0.000 0.000 0.306 281 V C 0.584 176.712 176.094 0.057 0.000 1.187 281 V CA -0.951 61.376 62.300 0.046 0.000 0.999 281 V CB 2.310 34.148 31.823 0.024 0.000 1.049 281 V HN 1.023 nan 8.190 nan 0.000 0.431 282 G N 0.671 109.498 108.800 0.045 0.000 2.434 282 G HA2 0.793 4.754 3.960 0.000 0.000 0.330 282 G HA3 0.793 4.754 3.960 0.000 0.000 0.330 282 G C -0.644 174.280 174.900 0.040 0.000 1.155 282 G CA -0.136 44.993 45.100 0.048 0.000 0.917 282 G HN 1.309 nan 8.290 nan 0.000 0.493 283 V N -1.925 118.017 119.914 0.047 0.000 3.112 283 V HA 0.634 4.754 4.120 0.000 0.000 0.310 283 V C -0.860 175.261 176.094 0.046 0.000 1.364 283 V CA -1.218 61.108 62.300 0.043 0.000 1.058 283 V CB 1.621 33.475 31.823 0.052 0.000 1.079 283 V HN 0.587 nan 8.190 nan 0.000 0.463 284 D N 1.503 121.929 120.400 0.043 0.000 2.417 284 D HA 0.299 4.940 4.640 0.000 0.000 0.250 284 D C -1.616 174.729 176.300 0.075 0.000 1.166 284 D CA -1.447 52.581 54.000 0.048 0.000 0.881 284 D CB 1.760 42.580 40.800 0.033 0.000 1.164 284 D HN 0.365 nan 8.370 nan 0.000 0.467 285 P HA -0.205 nan 4.420 nan 0.000 0.216 285 P C 1.027 178.396 177.300 0.115 0.000 1.154 285 P CA 1.746 64.965 63.100 0.198 0.000 0.865 285 P CB 0.140 32.080 31.700 0.399 0.000 0.789 286 K N -0.490 119.892 120.400 -0.031 0.000 2.160 286 K HA -0.079 4.241 4.320 0.000 0.000 0.206 286 K C 1.121 177.709 176.600 -0.020 0.000 1.047 286 K CA 1.684 57.892 56.287 -0.132 0.000 0.930 286 K CB -0.584 31.740 32.500 -0.293 0.000 0.720 286 K HN 0.209 nan 8.250 nan 0.000 0.450 287 V N -0.607 119.313 119.914 0.011 0.000 2.759 287 V HA 0.138 4.258 4.120 0.000 0.000 0.342 287 V C 1.100 177.230 176.094 0.059 0.000 1.228 287 V CA -0.536 61.784 62.300 0.033 0.000 1.302 287 V CB 0.024 31.878 31.823 0.052 0.000 1.496 287 V HN 0.148 nan 8.190 nan 0.000 0.628 288 M N 0.843 120.485 119.600 0.070 0.000 2.260 288 M HA 0.109 4.589 4.480 0.000 0.000 0.261 288 M C 1.689 178.039 176.300 0.084 0.000 1.066 288 M CA 2.536 57.889 55.300 0.089 0.000 1.082 288 M CB -1.368 31.300 32.600 0.114 0.000 1.388 288 M HN 0.310 nan 8.290 nan 0.000 0.419 289 G N -0.229 108.616 108.800 0.075 0.000 2.559 289 G HA2 -0.082 3.878 3.960 0.000 0.000 0.216 289 G HA3 -0.082 3.878 3.960 0.000 0.000 0.216 289 G C 1.436 176.350 174.900 0.024 0.000 1.126 289 G CA 0.981 46.120 45.100 0.064 0.000 0.778 289 G HN 0.712 nan 8.290 nan 0.000 0.543 290 T N -2.308 112.271 114.554 0.041 0.000 3.100 290 T HA 0.219 4.569 4.350 0.000 0.000 0.253 290 T C 2.352 177.076 174.700 0.040 0.000 1.118 290 T CA 0.922 63.046 62.100 0.040 0.000 1.058 290 T CB 0.211 69.147 68.868 0.112 0.000 0.953 290 T HN 0.150 nan 8.240 nan 0.000 0.515 291 G N 3.139 111.971 108.800 0.052 0.000 2.624 291 G HA2 -0.229 3.731 3.960 0.000 0.000 0.221 291 G HA3 -0.229 3.731 3.960 0.000 0.000 0.221 291 G C -0.532 174.401 174.900 0.054 0.000 1.169 291 G CA 1.113 46.248 45.100 0.059 0.000 0.771 291 G HN 0.475 nan 8.290 nan 0.000 0.598 292 P HA -0.019 nan 4.420 nan 0.000 0.221 292 P C 1.813 179.131 177.300 0.030 0.000 1.145 292 P CA 0.607 63.749 63.100 0.070 0.000 0.795 292 P CB -0.050 31.707 31.700 0.096 0.000 0.775 293 I N 0.672 121.236 120.570 -0.011 0.000 2.058 293 I HA -0.185 3.985 4.170 0.000 0.000 0.235 293 I C -0.436 175.665 176.117 -0.026 0.000 1.053 293 I CA 2.182 63.451 61.300 -0.053 0.000 1.313 293 I CB -2.062 35.916 38.000 -0.035 0.000 1.039 293 I HN 0.022 nan 8.210 nan 0.000 0.396 294 P HA -0.165 nan 4.420 nan 0.000 0.216 294 P C 1.387 178.691 177.300 0.007 0.000 1.153 294 P CA 2.059 65.160 63.100 0.003 0.000 0.848 294 P CB -0.127 31.581 31.700 0.012 0.000 0.787 295 A N -0.138 122.699 122.820 0.029 0.000 1.877 295 A HA -0.170 4.150 4.320 0.000 0.000 0.216 295 A C 2.500 180.114 177.584 0.049 0.000 1.186 295 A CA 2.296 54.359 52.037 0.044 0.000 0.620 295 A CB -1.612 17.436 19.000 0.079 0.000 0.822 295 A HN 0.140 nan 8.150 nan 0.000 0.443 296 S N -0.563 115.182 115.700 0.074 0.000 2.359 296 S HA -0.187 4.283 4.470 0.000 0.000 0.224 296 S C 2.099 176.738 174.600 0.065 0.000 1.035 296 S CA 1.597 59.867 58.200 0.117 0.000 1.018 296 S CB -0.339 62.958 63.200 0.162 0.000 0.876 296 S HN 0.595 nan 8.310 nan 0.000 0.448 297 R N 1.092 121.600 120.500 0.014 0.000 2.083 297 R HA -0.059 4.281 4.340 0.000 0.000 0.237 297 R C 2.442 178.736 176.300 -0.009 0.000 1.137 297 R CA 1.179 57.279 56.100 0.000 0.000 0.951 297 R CB -0.213 30.074 30.300 -0.021 0.000 0.851 297 R HN 0.109 nan 8.270 nan 0.000 0.434 298 K N 0.761 121.145 120.400 -0.027 0.000 2.057 298 K HA -0.067 4.254 4.320 0.000 0.000 0.207 298 K C 1.898 178.441 176.600 -0.096 0.000 1.049 298 K CA 1.778 58.026 56.287 -0.065 0.000 0.931 298 K CB -0.261 32.190 32.500 -0.081 0.000 0.714 298 K HN 0.189 nan 8.250 nan 0.000 0.440 299 A N 0.963 123.740 122.820 -0.072 0.000 1.969 299 A HA -0.062 4.258 4.320 0.000 0.000 0.218 299 A C 2.378 179.891 177.584 -0.118 0.000 1.169 299 A CA 0.958 52.931 52.037 -0.106 0.000 0.635 299 A CB -0.416 18.559 19.000 -0.042 0.000 0.810 299 A HN 0.280 nan 8.150 nan 0.000 0.445 300 L N -0.817 120.386 121.223 -0.034 0.000 2.056 300 L HA -0.202 4.138 4.340 0.000 0.000 0.207 300 L C 2.622 179.473 176.870 -0.032 0.000 1.078 300 L CA 1.799 56.644 54.840 0.008 0.000 0.749 300 L CB -0.461 41.672 42.059 0.122 0.000 0.901 300 L HN 0.605 nan 8.230 nan 0.000 0.433 301 E N 0.510 120.689 120.200 -0.036 0.000 2.038 301 E HA -0.271 4.079 4.350 0.000 0.000 0.195 301 E C 2.350 178.900 176.600 -0.084 0.000 1.000 301 E CA 1.450 57.825 56.400 -0.042 0.000 0.803 301 E CB 0.027 29.698 29.700 -0.048 0.000 0.750 301 E HN 0.321 nan 8.360 nan 0.000 0.448 302 R N -0.452 119.967 120.500 -0.136 0.000 2.152 302 R HA -0.073 4.268 4.340 0.000 0.000 0.232 302 R C 2.186 178.365 176.300 -0.201 0.000 1.117 302 R CA 0.956 56.954 56.100 -0.169 0.000 0.981 302 R CB -0.118 30.046 30.300 -0.226 0.000 0.870 302 R HN 0.198 nan 8.270 nan 0.000 0.451 303 A N -0.287 122.356 122.820 -0.295 0.000 2.072 303 A HA 0.174 4.494 4.320 0.000 0.000 0.216 303 A C 1.449 178.859 177.584 -0.290 0.000 1.156 303 A CA 0.883 52.626 52.037 -0.490 0.000 0.701 303 A CB 0.035 18.372 19.000 -1.105 0.000 0.816 303 A HN 0.419 nan 8.150 nan 0.000 0.458 304 G N -2.732 106.011 108.800 -0.095 0.000 2.137 304 G HA2 -0.216 3.744 3.960 0.000 0.000 0.237 304 G HA3 -0.216 3.744 3.960 0.000 0.000 0.237 304 G C -0.289 174.777 174.900 0.277 0.000 1.002 304 G CA 0.214 45.359 45.100 0.075 0.000 0.702 304 G HN 0.347 nan 8.290 nan 0.000 0.515 305 W N 0.423 121.735 121.300 0.019 0.000 2.516 305 W HA 0.729 5.389 4.660 0.000 0.000 0.343 305 W C 0.626 177.164 176.519 0.032 0.000 1.094 305 W CA -1.623 55.739 57.345 0.028 0.000 1.250 305 W CB 0.809 30.293 29.460 0.039 0.000 1.308 305 W HN -0.016 nan 8.180 nan 0.000 0.588 306 K N 1.902 122.454 120.400 0.254 0.000 2.098 306 K HA 0.285 4.606 4.320 0.000 0.000 0.258 306 K C 1.305 178.010 176.600 0.176 0.000 0.973 306 K CA -0.852 55.529 56.287 0.157 0.000 0.898 306 K CB 1.802 34.356 32.500 0.090 0.000 1.057 306 K HN 0.198 nan 8.250 nan 0.000 0.447 307 I N 1.619 122.281 120.570 0.153 0.000 2.194 307 I HA -0.230 3.941 4.170 0.000 0.000 0.246 307 I C 2.112 178.332 176.117 0.171 0.000 1.093 307 I CA 1.891 63.308 61.300 0.195 0.000 1.355 307 I CB -1.082 37.005 38.000 0.146 0.000 1.046 307 I HN 0.972 nan 8.210 nan 0.000 0.413 308 G N 0.637 109.501 108.800 0.107 0.000 2.475 308 G HA2 -0.266 3.695 3.960 0.000 0.000 0.220 308 G HA3 -0.266 3.695 3.960 0.000 0.000 0.220 308 G C 1.200 176.113 174.900 0.021 0.000 1.125 308 G CA 0.805 45.945 45.100 0.067 0.000 0.755 308 G HN 0.347 nan 8.290 nan 0.000 0.565 309 D N 0.231 120.626 120.400 -0.009 0.000 2.263 309 D HA -0.012 4.629 4.640 0.000 0.000 0.208 309 D C 1.361 177.552 176.300 -0.182 0.000 0.971 309 D CA 0.179 54.095 54.000 -0.139 0.000 0.867 309 D CB -0.101 40.544 40.800 -0.259 0.000 0.929 309 D HN 0.263 nan 8.370 nan 0.000 0.492 310 L N 1.396 122.594 121.223 -0.040 0.000 2.453 310 L HA 0.026 4.366 4.340 0.000 0.000 0.272 310 L C 1.220 178.053 176.870 -0.062 0.000 1.182 310 L CA 0.049 54.868 54.840 -0.035 0.000 0.858 310 L CB 0.726 42.840 42.059 0.092 0.000 1.120 310 L HN -0.169 nan 8.230 nan 0.000 0.474 311 D N 2.093 122.440 120.400 -0.088 0.000 2.388 311 D HA 0.206 4.846 4.640 0.000 0.000 0.208 311 D C -0.188 176.071 176.300 -0.069 0.000 1.035 311 D CA 0.541 54.495 54.000 -0.076 0.000 0.875 311 D CB 1.073 41.822 40.800 -0.084 0.000 0.984 311 D HN 0.132 nan 8.370 nan 0.000 0.508 312 L N 0.589 121.768 121.223 -0.072 0.000 2.505 312 L HA 0.364 4.705 4.340 0.000 0.000 0.259 312 L C -1.583 175.204 176.870 -0.138 0.000 0.952 312 L CA -0.748 54.036 54.840 -0.092 0.000 0.840 312 L CB 2.523 44.546 42.059 -0.059 0.000 1.358 312 L HN -0.343 nan 8.230 nan 0.000 0.409 313 V N 2.768 122.543 119.914 -0.231 0.000 2.789 313 V HA 0.650 4.770 4.120 0.000 0.000 0.311 313 V C -1.022 174.917 176.094 -0.258 0.000 1.073 313 V CA -0.697 61.387 62.300 -0.361 0.000 0.921 313 V CB 2.210 33.520 31.823 -0.856 0.000 1.009 313 V HN 0.650 nan 8.190 nan 0.000 0.426 314 E N 2.793 122.880 120.200 -0.188 0.000 2.235 314 E HA 0.637 4.988 4.350 0.000 0.000 0.252 314 E C -0.729 175.828 176.600 -0.071 0.000 0.886 314 E CA -0.299 56.045 56.400 -0.093 0.000 0.767 314 E CB 2.017 31.703 29.700 -0.025 0.000 1.205 314 E HN 0.795 nan 8.360 nan 0.000 0.421 315 A N 3.971 126.764 122.820 -0.045 0.000 2.323 315 A HA 0.321 4.641 4.320 0.000 0.000 0.305 315 A C 0.052 177.668 177.584 0.054 0.000 1.275 315 A CA -0.808 51.262 52.037 0.055 0.000 0.804 315 A CB 0.229 19.325 19.000 0.161 0.000 1.152 315 A HN 0.488 nan 8.150 nan 0.000 0.487 316 N N 2.055 120.766 118.700 0.020 0.000 2.357 316 N HA 0.007 4.747 4.740 0.000 0.000 0.257 316 N C -0.150 175.325 175.510 -0.058 0.000 1.250 316 N CA 0.679 53.702 53.050 -0.046 0.000 0.862 316 N CB 0.410 38.843 38.487 -0.090 0.000 1.066 316 N HN 0.626 nan 8.380 nan 0.000 0.468 317 E N 2.855 123.016 120.200 -0.065 0.000 2.026 317 E HA 0.245 4.595 4.350 0.000 0.000 0.253 317 E C 0.348 176.824 176.600 -0.207 0.000 1.056 317 E CA -0.498 55.886 56.400 -0.027 0.000 0.927 317 E CB 0.549 30.343 29.700 0.156 0.000 1.172 317 E HN 0.652 nan 8.360 nan 0.000 0.445 318 A N 3.216 125.858 122.820 -0.295 0.000 1.898 318 A HA 0.013 4.333 4.320 0.000 0.000 0.216 318 A C 0.261 177.314 177.584 -0.886 0.000 1.181 318 A CA 1.018 52.718 52.037 -0.562 0.000 0.620 318 A CB 0.019 18.828 19.000 -0.318 0.000 0.819 318 A HN 0.454 nan 8.150 nan 0.000 0.442 319 F N -4.024 115.921 119.950 -0.008 0.000 2.596 319 F HA 0.579 5.106 4.527 0.000 0.000 0.311 319 F C 0.978 176.744 175.800 -0.057 0.000 1.116 319 F CA -0.571 57.429 58.000 0.001 0.000 0.957 319 F CB 1.374 40.360 39.000 -0.024 0.000 1.250 319 F HN 0.054 nan 8.300 nan 0.000 0.444 320 A N 1.911 124.817 122.820 0.144 0.000 1.917 320 A HA -0.064 4.257 4.320 0.000 0.000 0.219 320 A C 2.251 179.709 177.584 -0.211 0.000 1.182 320 A CA 2.394 54.386 52.037 -0.074 0.000 0.633 320 A CB -1.076 17.988 19.000 0.105 0.000 0.819 320 A HN 0.970 nan 8.150 nan 0.000 0.448 321 A N 0.031 122.819 122.820 -0.053 0.000 1.908 321 A HA -0.229 4.091 4.320 0.000 0.000 0.218 321 A C 2.138 179.627 177.584 -0.159 0.000 1.181 321 A CA 2.301 54.283 52.037 -0.093 0.000 0.627 321 A CB -0.584 18.392 19.000 -0.040 0.000 0.818 321 A HN 0.745 nan 8.150 nan 0.000 0.445 322 Q N -0.217 119.534 119.800 -0.083 0.000 2.137 322 Q HA 0.259 4.599 4.340 0.000 0.000 0.198 322 Q C 1.834 177.700 176.000 -0.223 0.000 0.960 322 Q CA 1.934 57.663 55.803 -0.123 0.000 0.847 322 Q CB -1.047 27.698 28.738 0.012 0.000 0.915 322 Q HN 0.442 nan 8.270 nan 0.000 0.448 323 A N 0.518 123.180 122.820 -0.263 0.000 1.902 323 A HA -0.140 4.181 4.320 0.000 0.000 0.217 323 A C 2.339 179.642 177.584 -0.468 0.000 1.181 323 A CA 1.371 53.203 52.037 -0.342 0.000 0.623 323 A CB -1.153 17.588 19.000 -0.432 0.000 0.818 323 A HN 0.589 nan 8.150 nan 0.000 0.443 324 C N -1.074 117.861 119.300 -0.608 0.000 2.432 324 C HA 0.053 4.513 4.460 0.000 0.000 0.277 324 C C 3.319 178.041 174.990 -0.447 0.000 1.249 324 C CA 0.738 59.483 59.018 -0.455 0.000 1.725 324 C CB -1.403 26.119 27.740 -0.365 0.000 2.028 324 C HN 0.713 nan 8.230 nan 0.000 0.477 325 A N 0.607 123.055 122.820 -0.621 0.000 1.884 325 A HA -0.195 4.126 4.320 0.000 0.000 0.219 325 A C 2.291 179.280 177.584 -0.992 0.000 1.197 325 A CA 2.674 53.975 52.037 -1.227 0.000 0.637 325 A CB -1.068 17.123 19.000 -1.349 0.000 0.827 325 A HN 0.369 nan 8.150 nan 0.000 0.450 326 V N 0.848 120.430 119.914 -0.555 0.000 2.252 326 V HA -0.333 3.787 4.120 0.000 0.000 0.249 326 V C 2.390 178.292 176.094 -0.320 0.000 1.056 326 V CA 2.404 64.502 62.300 -0.337 0.000 1.022 326 V CB -1.101 30.650 31.823 -0.120 0.000 0.641 326 V HN 0.595 nan 8.190 nan 0.000 0.445 327 N N -0.092 118.513 118.700 -0.157 0.000 2.084 327 N HA -0.163 4.577 4.740 0.000 0.000 0.190 327 N C 1.837 177.257 175.510 -0.150 0.000 1.030 327 N CA 1.432 54.474 53.050 -0.013 0.000 0.849 327 N CB -0.384 38.228 38.487 0.209 0.000 1.012 327 N HN 0.484 nan 8.380 nan 0.000 0.423 328 K N 0.687 120.969 120.400 -0.196 0.000 2.032 328 K HA -0.155 4.166 4.320 0.000 0.000 0.209 328 K C 1.645 178.183 176.600 -0.105 0.000 1.048 328 K CA 1.418 57.630 56.287 -0.126 0.000 0.927 328 K CB -0.095 32.310 32.500 -0.159 0.000 0.712 328 K HN 0.172 nan 8.250 nan 0.000 0.441 329 D N 0.566 120.825 120.400 -0.234 0.000 2.077 329 D HA -0.161 4.479 4.640 0.000 0.000 0.193 329 D C 2.048 178.252 176.300 -0.160 0.000 0.989 329 D CA 1.258 55.231 54.000 -0.045 0.000 0.831 329 D CB -0.049 40.733 40.800 -0.030 0.000 0.979 329 D HN 0.165 nan 8.370 nan 0.000 0.449 330 L N -0.005 120.988 121.223 -0.384 0.000 2.127 330 L HA -0.078 4.262 4.340 0.000 0.000 0.211 330 L C 2.044 178.678 176.870 -0.394 0.000 1.089 330 L CA 1.185 55.692 54.840 -0.555 0.000 0.757 330 L CB -0.589 40.728 42.059 -1.236 0.000 0.899 330 L HN 0.389 nan 8.230 nan 0.000 0.434 331 G N -1.052 107.576 108.800 -0.286 0.000 2.162 331 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 331 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 331 G C -0.032 174.894 174.900 0.044 0.000 0.976 331 G CA 0.190 45.242 45.100 -0.080 0.000 0.655 331 G HN 0.379 nan 8.290 nan 0.000 0.533 332 W N 0.644 121.960 121.300 0.026 0.000 2.123 332 W HA 0.556 5.216 4.660 0.000 0.000 0.351 332 W C 0.186 176.721 176.519 0.026 0.000 1.292 332 W CA -2.002 55.359 57.345 0.028 0.000 1.263 332 W CB 0.172 29.652 29.460 0.033 0.000 1.165 332 W HN 0.104 nan 8.180 nan 0.000 0.590 333 D N 2.821 123.390 120.400 0.283 0.000 2.389 333 D HA 0.043 4.684 4.640 0.000 0.000 0.263 333 D C -1.240 175.139 176.300 0.130 0.000 1.255 333 D CA -1.788 52.307 54.000 0.158 0.000 0.914 333 D CB 1.003 41.855 40.800 0.087 0.000 1.116 333 D HN 0.016 nan 8.370 nan 0.000 0.502 334 P HA -0.224 nan 4.420 nan 0.000 0.218 334 P C 1.383 178.707 177.300 0.040 0.000 1.154 334 P CA 1.677 64.849 63.100 0.121 0.000 0.872 334 P CB -0.029 31.746 31.700 0.126 0.000 0.790 335 S N -0.379 115.335 115.700 0.024 0.000 2.465 335 S HA -0.161 4.309 4.470 0.000 0.000 0.241 335 S C 1.635 176.214 174.600 -0.035 0.000 1.000 335 S CA 1.283 59.479 58.200 -0.007 0.000 0.964 335 S CB -1.489 61.709 63.200 -0.004 0.000 0.763 335 S HN 0.413 nan 8.310 nan 0.000 0.512 336 I N -1.490 119.048 120.570 -0.053 0.000 3.941 336 I HA 0.494 4.665 4.170 0.000 0.000 0.335 336 I C -0.623 175.395 176.117 -0.165 0.000 1.402 336 I CA -0.554 60.690 61.300 -0.093 0.000 1.112 336 I CB 0.568 38.517 38.000 -0.085 0.000 1.043 336 I HN -0.021 nan 8.210 nan 0.000 0.395 337 V N 3.074 122.888 119.914 -0.166 0.000 2.384 337 V HA 0.355 4.475 4.120 0.000 0.000 0.287 337 V C -0.198 175.835 176.094 -0.101 0.000 1.020 337 V CA -0.575 61.598 62.300 -0.212 0.000 0.850 337 V CB 0.874 32.557 31.823 -0.233 0.000 0.987 337 V HN 0.572 nan 8.190 nan 0.000 0.436 338 N N 2.958 121.605 118.700 -0.088 0.000 2.714 338 N HA -0.154 4.587 4.740 0.000 0.000 0.253 338 N C 0.921 176.404 175.510 -0.046 0.000 1.024 338 N CA 0.866 53.891 53.050 -0.042 0.000 0.726 338 N CB -1.218 37.255 38.487 -0.023 0.000 0.908 338 N HN 0.436 nan 8.380 nan 0.000 0.542 339 V N -0.067 119.819 119.914 -0.047 0.000 2.324 339 V HA -0.250 3.871 4.120 0.000 0.000 0.250 339 V C 1.536 177.604 176.094 -0.044 0.000 1.060 339 V CA 1.999 64.268 62.300 -0.051 0.000 1.042 339 V CB -0.106 31.686 31.823 -0.053 0.000 0.650 339 V HN 0.542 nan 8.190 nan 0.000 0.450 340 N N 0.116 118.813 118.700 -0.006 0.000 2.279 340 N HA 0.333 5.073 4.740 0.000 0.000 0.226 340 N C 0.511 176.114 175.510 0.155 0.000 1.126 340 N CA 0.948 54.009 53.050 0.019 0.000 0.846 340 N CB 0.775 39.235 38.487 -0.044 0.000 1.050 340 N HN 0.558 nan 8.380 nan 0.000 0.502 341 G N -1.144 107.688 108.800 0.053 0.000 2.662 341 G HA2 0.159 4.119 3.960 0.000 0.000 0.686 341 G HA3 0.159 4.119 3.960 0.000 0.000 0.686 341 G C -0.308 174.606 174.900 0.024 0.000 1.271 341 G CA -0.618 44.497 45.100 0.025 0.000 0.816 341 G HN 0.435 nan 8.290 nan 0.000 0.608 342 G N -1.465 107.324 108.800 -0.018 0.000 3.140 342 G HA2 0.840 4.801 3.960 0.000 0.000 0.271 342 G HA3 0.840 4.801 3.960 0.000 0.000 0.271 342 G C 1.220 176.121 174.900 0.002 0.000 1.370 342 G CA 0.957 46.057 45.100 0.000 0.000 1.014 342 G HN 2.059 nan 8.290 nan 0.000 0.541 343 A N -0.704 122.110 122.820 -0.010 0.000 2.032 343 A HA -0.058 4.262 4.320 0.000 0.000 0.221 343 A C 2.257 179.876 177.584 0.058 0.000 1.165 343 A CA 1.585 53.613 52.037 -0.015 0.000 0.645 343 A CB -0.625 18.282 19.000 -0.154 0.000 0.807 343 A HN 0.537 nan 8.150 nan 0.000 0.453 344 I N -0.839 119.768 120.570 0.061 0.000 2.286 344 I HA -0.292 3.878 4.170 0.000 0.000 0.248 344 I C 2.810 178.982 176.117 0.092 0.000 1.115 344 I CA 1.231 62.591 61.300 0.100 0.000 1.392 344 I CB -0.283 37.778 38.000 0.100 0.000 1.065 344 I HN 0.402 nan 8.210 nan 0.000 0.418 345 A N 0.787 123.627 122.820 0.032 0.000 1.887 345 A HA 0.085 4.405 4.320 0.000 0.000 0.210 345 A C 2.195 179.813 177.584 0.057 0.000 1.221 345 A CA 0.507 52.523 52.037 -0.035 0.000 0.635 345 A CB -0.490 18.481 19.000 -0.049 0.000 0.881 345 A HN 0.282 nan 8.150 nan 0.000 0.456 346 I N -0.594 120.014 120.570 0.064 0.000 2.439 346 I HA 0.168 4.338 4.170 0.000 0.000 0.251 346 I C 1.350 177.565 176.117 0.163 0.000 1.139 346 I CA 0.871 62.198 61.300 0.045 0.000 1.438 346 I CB -0.736 37.211 38.000 -0.089 0.000 1.085 346 I HN 0.516 nan 8.210 nan 0.000 0.427 347 G N 0.490 109.419 108.800 0.215 0.000 2.479 347 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 347 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 347 G C -0.989 173.955 174.900 0.073 0.000 1.295 347 G CA -0.648 44.492 45.100 0.067 0.000 0.922 347 G HN 0.399 nan 8.290 nan 0.000 0.582 348 H N 0.911 119.897 119.070 -0.141 0.000 2.596 348 H HA 0.510 5.066 4.556 0.001 0.000 0.240 348 H C -2.497 172.765 175.328 -0.111 0.000 1.406 348 H CA -1.624 54.359 56.048 -0.110 0.000 1.504 348 H CB 1.433 31.121 29.762 -0.124 0.000 1.688 348 H HN 0.451 nan 8.280 nan 0.000 0.546 349 P HA 0.053 nan 4.420 nan 0.000 0.271 349 P C 1.431 178.629 177.300 -0.170 0.000 1.380 349 P CA 0.004 63.030 63.100 -0.122 0.000 0.992 349 P CB 0.420 32.090 31.700 -0.050 0.000 1.230 350 I N 2.988 123.370 120.570 -0.312 0.000 2.496 350 I HA -0.367 3.803 4.170 0.000 0.000 0.220 350 I C 2.459 178.497 176.117 -0.131 0.000 0.937 350 I CA 2.418 63.530 61.300 -0.314 0.000 1.248 350 I CB -1.762 36.079 38.000 -0.265 0.000 0.955 350 I HN 0.326 nan 8.210 nan 0.000 0.374 351 G N -0.495 108.248 108.800 -0.096 0.000 2.471 351 G HA2 -0.013 3.947 3.960 0.000 0.000 0.219 351 G HA3 -0.013 3.947 3.960 0.000 0.000 0.219 351 G C 1.623 176.494 174.900 -0.047 0.000 1.125 351 G CA 0.814 45.878 45.100 -0.060 0.000 0.775 351 G HN 0.620 nan 8.290 nan 0.000 0.548 352 A N -0.080 122.712 122.820 -0.046 0.000 2.095 352 A HA 0.330 4.650 4.320 0.000 0.000 0.212 352 A C 2.407 179.993 177.584 0.002 0.000 1.162 352 A CA 1.384 53.403 52.037 -0.032 0.000 0.753 352 A CB -0.350 18.626 19.000 -0.041 0.000 0.840 352 A HN 0.258 nan 8.150 nan 0.000 0.468 353 S N -0.061 115.662 115.700 0.039 0.000 2.392 353 S HA -0.151 4.319 4.470 0.000 0.000 0.232 353 S C 1.939 176.576 174.600 0.061 0.000 1.041 353 S CA 1.772 60.031 58.200 0.098 0.000 1.026 353 S CB -0.397 62.979 63.200 0.293 0.000 0.845 353 S HN 0.738 nan 8.310 nan 0.000 0.465 354 G N -0.013 108.813 108.800 0.043 0.000 2.421 354 G HA2 0.091 4.052 3.960 0.000 0.000 0.217 354 G HA3 0.091 4.052 3.960 0.000 0.000 0.217 354 G C 1.486 176.397 174.900 0.018 0.000 1.143 354 G CA 0.757 45.875 45.100 0.030 0.000 0.784 354 G HN 0.603 nan 8.290 nan 0.000 0.541 355 A N 0.245 123.069 122.820 0.006 0.000 2.016 355 A HA 0.168 4.488 4.320 0.000 0.000 0.217 355 A C 2.331 179.932 177.584 0.028 0.000 1.162 355 A CA 1.221 53.261 52.037 0.006 0.000 0.662 355 A CB -0.287 18.704 19.000 -0.015 0.000 0.812 355 A HN 0.207 nan 8.150 nan 0.000 0.450 356 R N 0.955 121.470 120.500 0.025 0.000 2.073 356 R HA -0.131 4.210 4.340 0.000 0.000 0.234 356 R C 2.031 178.358 176.300 0.046 0.000 1.134 356 R CA 2.052 58.170 56.100 0.030 0.000 0.952 356 R CB -0.755 29.556 30.300 0.018 0.000 0.850 356 R HN 0.737 nan 8.270 nan 0.000 0.433 357 I N -1.758 118.835 120.570 0.038 0.000 2.493 357 I HA -0.148 4.023 4.170 0.000 0.000 0.254 357 I C 2.262 178.413 176.117 0.056 0.000 1.160 357 I CA 1.065 62.390 61.300 0.043 0.000 1.445 357 I CB -0.328 37.687 38.000 0.025 0.000 1.086 357 I HN 0.061 nan 8.210 nan 0.000 0.433 358 L N 1.360 122.615 121.223 0.053 0.000 2.093 358 L HA -0.162 4.178 4.340 0.000 0.000 0.208 358 L C 2.398 179.319 176.870 0.085 0.000 1.085 358 L CA 1.592 56.464 54.840 0.053 0.000 0.755 358 L CB -0.643 41.438 42.059 0.036 0.000 0.904 358 L HN 0.439 nan 8.230 nan 0.000 0.435 359 N N -0.816 117.961 118.700 0.129 0.000 2.058 359 N HA -0.181 4.559 4.740 0.000 0.000 0.191 359 N C 1.570 177.266 175.510 0.311 0.000 1.037 359 N CA 2.130 55.334 53.050 0.257 0.000 0.848 359 N CB -0.096 38.526 38.487 0.226 0.000 1.021 359 N HN 0.345 nan 8.380 nan 0.000 0.422 360 T N 3.058 117.737 114.554 0.209 0.000 2.652 360 T HA -0.128 4.223 4.350 0.000 0.000 0.267 360 T C 2.000 176.800 174.700 0.166 0.000 1.039 360 T CA 0.629 62.858 62.100 0.216 0.000 1.153 360 T CB -0.421 68.552 68.868 0.175 0.000 0.863 360 T HN 0.183 nan 8.240 nan 0.000 0.428 361 L N 0.654 121.937 121.223 0.099 0.000 1.971 361 L HA -0.133 4.207 4.340 0.000 0.000 0.215 361 L C 2.492 179.381 176.870 0.032 0.000 1.072 361 L CA 1.813 56.683 54.840 0.049 0.000 0.758 361 L CB -0.577 41.500 42.059 0.029 0.000 0.889 361 L HN 0.331 nan 8.230 nan 0.000 0.433 362 L N -1.048 120.179 121.223 0.006 0.000 2.013 362 L HA -0.302 4.039 4.340 0.000 0.000 0.212 362 L C 2.536 179.278 176.870 -0.213 0.000 1.073 362 L CA 1.666 56.430 54.840 -0.126 0.000 0.753 362 L CB -0.663 41.266 42.059 -0.218 0.000 0.890 362 L HN 0.194 nan 8.230 nan 0.000 0.432 363 F N -0.197 119.770 119.950 0.029 0.000 2.325 363 F HA -0.160 4.368 4.527 0.000 0.000 0.299 363 F C 2.582 178.385 175.800 0.006 0.000 1.090 363 F CA 1.115 59.128 58.000 0.023 0.000 1.392 363 F CB -0.211 38.811 39.000 0.037 0.000 1.053 363 F HN 0.068 nan 8.300 nan 0.000 0.521 364 E N 0.440 120.717 120.200 0.128 0.000 2.107 364 E HA -0.143 4.207 4.350 0.000 0.000 0.191 364 E C 2.073 178.681 176.600 0.012 0.000 0.982 364 E CA 1.236 57.669 56.400 0.055 0.000 0.809 364 E CB -0.258 29.462 29.700 0.033 0.000 0.756 364 E HN 0.339 nan 8.360 nan 0.000 0.459 365 M N 0.291 119.887 119.600 -0.007 0.000 2.117 365 M HA -0.156 4.324 4.480 0.000 0.000 0.262 365 M C 2.374 178.656 176.300 -0.030 0.000 1.065 365 M CA 1.903 57.187 55.300 -0.026 0.000 1.114 365 M CB -0.329 32.252 32.600 -0.031 0.000 1.361 365 M HN 0.022 nan 8.290 nan 0.000 0.408 366 K N 1.263 121.637 120.400 -0.044 0.000 2.026 366 K HA -0.222 4.098 4.320 0.000 0.000 0.208 366 K C 2.100 178.698 176.600 -0.003 0.000 1.048 366 K CA 1.872 58.139 56.287 -0.034 0.000 0.929 366 K CB -0.252 32.213 32.500 -0.058 0.000 0.713 366 K HN 0.340 nan 8.250 nan 0.000 0.439 367 R N 1.164 121.676 120.500 0.020 0.000 2.120 367 R HA -0.131 4.209 4.340 0.000 0.000 0.234 367 R C 2.066 178.364 176.300 -0.003 0.000 1.123 367 R CA 1.765 57.875 56.100 0.018 0.000 0.975 367 R CB -0.331 29.987 30.300 0.031 0.000 0.866 367 R HN 0.342 nan 8.270 nan 0.000 0.446 368 R N -0.802 119.691 120.500 -0.011 0.000 2.312 368 R HA 0.260 4.600 4.340 0.000 0.000 0.205 368 R C 0.810 177.096 176.300 -0.022 0.000 0.904 368 R CA 0.473 56.561 56.100 -0.020 0.000 1.052 368 R CB 0.284 30.568 30.300 -0.027 0.000 1.014 368 R HN 0.304 nan 8.270 nan 0.000 0.503 369 G N 0.832 109.619 108.800 -0.021 0.000 2.147 369 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 369 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 369 G C 0.295 175.176 174.900 -0.033 0.000 1.005 369 G CA 0.035 45.121 45.100 -0.025 0.000 0.713 369 G HN 0.695 nan 8.290 nan 0.000 0.515 370 A N -0.807 121.992 122.820 -0.036 0.000 2.483 370 A HA 0.679 4.999 4.320 0.000 0.000 0.238 370 A C 1.336 178.889 177.584 -0.050 0.000 1.070 370 A CA 1.241 53.251 52.037 -0.046 0.000 0.770 370 A CB 0.293 19.267 19.000 -0.045 0.000 1.008 370 A HN 0.564 nan 8.150 nan 0.000 0.497 371 R N 0.576 121.031 120.500 -0.075 0.000 2.123 371 R HA 0.152 4.492 4.340 0.000 0.000 0.209 371 R C -0.060 176.184 176.300 -0.094 0.000 1.078 371 R CA 0.911 56.963 56.100 -0.080 0.000 1.028 371 R CB 0.025 30.261 30.300 -0.108 0.000 0.939 371 R HN 0.640 nan 8.270 nan 0.000 0.463 372 K N 0.695 120.988 120.400 -0.178 0.000 2.274 372 K HA 0.565 4.886 4.320 0.000 0.000 0.262 372 K C -0.536 176.054 176.600 -0.017 0.000 0.961 372 K CA -0.492 55.650 56.287 -0.242 0.000 0.833 372 K CB 2.181 34.189 32.500 -0.820 0.000 1.102 372 K HN 0.190 nan 8.250 nan 0.000 0.436 373 G N 2.018 110.933 108.800 0.192 0.000 2.605 373 G HA2 0.723 4.683 3.960 0.000 0.000 0.296 373 G HA3 0.723 4.683 3.960 0.000 0.000 0.296 373 G C -1.786 173.249 174.900 0.224 0.000 1.304 373 G CA -0.683 44.501 45.100 0.140 0.000 0.941 373 G HN 0.510 nan 8.290 nan 0.000 0.475 374 L N 0.274 121.564 121.223 0.110 0.000 2.455 374 L HA 0.833 5.173 4.340 0.000 0.000 0.264 374 L C -0.658 176.229 176.870 0.029 0.000 0.968 374 L CA -0.955 53.950 54.840 0.109 0.000 0.827 374 L CB 2.033 44.196 42.059 0.173 0.000 1.317 374 L HN 0.816 nan 8.230 nan 0.000 0.407 375 A N 2.782 125.638 122.820 0.060 0.000 2.331 375 A HA 0.792 5.112 4.320 0.000 0.000 0.320 375 A C -0.638 176.997 177.584 0.085 0.000 1.138 375 A CA -0.374 51.690 52.037 0.046 0.000 0.790 375 A CB 1.818 20.845 19.000 0.046 0.000 1.206 375 A HN 0.677 nan 8.150 nan 0.000 0.470 376 T N 1.388 115.994 114.554 0.088 0.000 2.868 376 T HA 0.691 5.042 4.350 0.000 0.000 0.306 376 T C -1.742 173.014 174.700 0.094 0.000 1.224 376 T CA -0.335 61.838 62.100 0.123 0.000 1.012 376 T CB 0.637 69.624 68.868 0.198 0.000 1.221 376 T HN 0.614 nan 8.240 nan 0.000 0.499 377 L N 2.721 123.999 121.223 0.091 0.000 2.472 377 L HA 0.618 4.959 4.340 0.000 0.000 0.260 377 L C 0.304 177.218 176.870 0.074 0.000 0.963 377 L CA -0.910 53.968 54.840 0.064 0.000 0.829 377 L CB 1.616 43.708 42.059 0.055 0.000 1.348 377 L HN 0.982 nan 8.230 nan 0.000 0.408 378 C N 0.567 119.904 119.300 0.060 0.000 2.595 378 C HA 0.810 5.270 4.460 0.000 0.000 0.384 378 C C 0.164 175.208 174.990 0.089 0.000 1.289 378 C CA -0.877 58.185 59.018 0.074 0.000 2.372 378 C CB -0.281 27.503 27.740 0.073 0.000 2.593 378 C HN 0.643 nan 8.230 nan 0.000 0.639 379 I N 1.467 122.095 120.570 0.097 0.000 2.533 379 I HA 0.500 4.670 4.170 0.000 0.000 0.290 379 I C 0.921 177.102 176.117 0.107 0.000 1.056 379 I CA -0.257 61.102 61.300 0.099 0.000 1.057 379 I CB 1.676 39.731 38.000 0.092 0.000 1.240 379 I HN 1.038 nan 8.210 nan 0.000 0.423 380 G N 2.726 111.586 108.800 0.100 0.000 2.432 380 G HA2 0.406 4.366 3.960 0.000 0.000 0.239 380 G HA3 0.406 4.366 3.960 0.000 0.000 0.239 380 G C 0.897 175.866 174.900 0.115 0.000 1.291 380 G CA 0.690 45.850 45.100 0.100 0.000 0.863 380 G HN 1.184 nan 8.290 nan 0.000 0.560 381 G N 0.098 108.996 108.800 0.164 0.000 2.213 381 G HA2 0.274 4.234 3.960 0.000 0.000 0.226 381 G HA3 0.274 4.234 3.960 0.000 0.000 0.226 381 G C 1.099 176.141 174.900 0.236 0.000 0.992 381 G CA 0.795 46.051 45.100 0.260 0.000 0.632 381 G HN 2.723 nan 8.290 nan 0.000 0.511 382 G N -0.511 108.387 108.800 0.163 0.000 2.842 382 G HA2 0.182 4.142 3.960 0.000 0.000 0.242 382 G HA3 0.182 4.142 3.960 0.000 0.000 0.242 382 G C -0.214 174.746 174.900 0.100 0.000 1.135 382 G CA 0.703 45.877 45.100 0.123 0.000 1.048 382 G HN 1.180 nan 8.290 nan 0.000 0.530 383 M N -0.761 118.898 119.600 0.099 0.000 2.664 383 M HA 0.738 5.218 4.480 0.000 0.000 0.279 383 M C 0.345 176.699 176.300 0.089 0.000 1.275 383 M CA -0.327 55.027 55.300 0.091 0.000 0.829 383 M CB 2.487 35.145 32.600 0.098 0.000 1.727 383 M HN 0.664 nan 8.290 nan 0.000 0.459 384 G N 0.086 108.940 108.800 0.090 0.000 2.642 384 G HA2 0.771 4.732 3.960 0.000 0.000 0.293 384 G HA3 0.771 4.732 3.960 0.000 0.000 0.293 384 G C -2.226 172.743 174.900 0.114 0.000 1.341 384 G CA -0.700 44.455 45.100 0.093 0.000 0.916 384 G HN 0.615 nan 8.290 nan 0.000 0.474 385 V N -0.557 119.432 119.914 0.124 0.000 3.012 385 V HA 0.915 5.036 4.120 0.000 0.000 0.307 385 V C -0.906 175.281 176.094 0.155 0.000 1.166 385 V CA 0.086 62.484 62.300 0.163 0.000 0.974 385 V CB 1.742 33.663 31.823 0.163 0.000 1.040 385 V HN 1.939 nan 8.190 nan 0.000 0.428 386 A N 6.353 129.285 122.820 0.186 0.000 2.572 386 A HA 0.959 5.279 4.320 0.000 0.000 0.295 386 A C -1.230 176.466 177.584 0.188 0.000 1.072 386 A CA -0.535 51.600 52.037 0.163 0.000 0.691 386 A CB 2.150 21.237 19.000 0.144 0.000 1.291 386 A HN 1.428 nan 8.150 nan 0.000 0.404 387 M N 1.113 120.800 119.600 0.145 0.000 2.378 387 M HA 0.544 5.025 4.480 0.000 0.000 0.289 387 M C -1.909 174.434 176.300 0.072 0.000 1.136 387 M CA -0.207 55.174 55.300 0.134 0.000 0.917 387 M CB 1.699 34.367 32.600 0.114 0.000 1.669 387 M HN 0.738 nan 8.290 nan 0.000 0.461 388 C N 5.125 124.418 119.300 -0.012 0.000 2.329 388 C HA 0.745 5.206 4.460 0.000 0.000 0.329 388 C C -0.477 174.492 174.990 -0.035 0.000 1.275 388 C CA -0.840 58.123 59.018 -0.091 0.000 1.726 388 C CB 0.515 27.931 27.740 -0.540 0.000 2.291 388 C HN 0.616 nan 8.230 nan 0.000 0.514 389 I N 2.577 123.237 120.570 0.150 0.000 2.545 389 I HA 0.484 4.654 4.170 0.000 0.000 0.292 389 I C -0.155 176.173 176.117 0.350 0.000 1.040 389 I CA -0.343 61.062 61.300 0.175 0.000 1.068 389 I CB 1.619 39.681 38.000 0.104 0.000 1.251 389 I HN 0.743 nan 8.210 nan 0.000 0.424 390 E N 3.490 123.865 120.200 0.291 0.000 2.187 390 E HA 0.447 4.798 4.350 0.000 0.000 0.268 390 E C -0.379 176.291 176.600 0.117 0.000 0.896 390 E CA -0.446 56.116 56.400 0.270 0.000 0.766 390 E CB 1.593 31.506 29.700 0.356 0.000 1.142 390 E HN 0.694 nan 8.360 nan 0.000 0.408 391 S N 3.918 119.654 115.700 0.060 0.000 2.593 391 S HA 0.359 4.829 4.470 0.000 0.000 0.269 391 S C 0.245 174.858 174.600 0.021 0.000 1.334 391 S CA -0.632 57.580 58.200 0.020 0.000 1.015 391 S CB 0.634 63.829 63.200 -0.007 0.000 0.912 391 S HN 0.498 nan 8.310 nan 0.000 0.541 392 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 42.065 42.059 0.010 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502